ZINC00000079 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.1213 -4.8521 3.6453 C 0 0 0 0 0 0 2.0603 -5.2260 2.7779 O 0 0 0 0 0 0 1.6559 -4.3228 1.8141 C 0 0 0 0 0 0 1.2608 -4.8877 0.5859 C 0 0 0 0 0 0 0.8500 -4.0814 -0.4872 C 0 0 0 0 0 0 0.7863 -2.6813 -0.3357 C 0 0 0 0 0 0 1.1270 -2.1016 0.9087 C 0 0 0 0 0 0 1.5914 -2.9096 1.9759 C 0 0 0 0 0 0 1.9690 -2.3071 3.1458 O 0 0 0 0 0 0 0.9906 -0.6012 1.0733 C 0 0 2 0 0 0 0.6242 -0.3949 2.0808 H 0 0 0 0 0 0 -0.0385 -0.0440 0.0726 C 0 0 1 0 0 0 -1.0309 -0.3968 0.3579 H 0 0 0 0 0 0 -0.0501 1.4942 0.0431 C 0 0 2 0 0 0 -0.5610 1.8366 -0.8585 H 0 0 0 0 0 0 1.3621 2.1116 0.0972 C 0 0 2 0 0 0 1.8361 1.9892 -0.8787 H 0 0 0 0 0 0 2.2376 1.4247 1.1764 C 0 0 1 0 0 0 1.8170 1.6137 2.1668 H 0 0 0 0 0 0 2.2527 0.0295 0.9034 O 0 0 0 0 0 0 3.7126 1.8623 1.1517 C 0 0 0 0 0 0 4.3410 1.4611 2.3551 O 0 0 0 0 0 0 1.1875 3.4999 0.3716 O 0 0 0 0 0 0 -0.7822 2.0172 1.1322 O 0 0 0 0 0 0 0.1779 -0.5302 -1.2457 O 0 0 0 0 0 0 0.4034 -1.8384 -1.5062 C 0 0 0 0 0 0 0.3290 -2.2759 -2.6515 O 0 0 0 0 0 0 1.3078 -6.2411 0.4453 O 0 0 0 0 0 0 3.8745 -4.2459 3.1395 H 0 0 0 0 0 0 2.7457 -4.3120 4.5146 H 0 0 0 0 0 0 3.6165 -5.7506 4.0128 H 0 0 0 0 0 0 0.5864 -4.5437 -1.4287 H 0 0 0 0 0 0 2.2538 -1.4113 3.0225 H 0 0 0 0 0 0 4.2308 1.4397 0.2895 H 0 0 0 0 0 0 3.7921 2.9472 1.0803 H 0 0 0 0 0 0 5.2744 1.5947 2.2793 H 0 0 0 0 0 0 2.0167 3.9446 0.2727 H 0 0 0 0 0 0 -0.4666 2.9159 1.1976 H 0 0 0 0 0 0 1.5879 -6.6166 1.2699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 39 1 0 0 0 M END > ZINC00000079 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 27.5557 > 0.000118359 > 1 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00000079-0 $$$$ ZINC00000720 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -3.1442 -6.1861 -1.8696 C 0 0 0 0 0 0 -2.1293 -6.7042 -0.8348 C 0 0 0 0 0 0 -2.0193 -8.2346 -0.9051 C 0 0 0 0 0 0 -0.6582 -4.6832 -0.6043 C 0 0 0 0 0 0 0.7195 -4.1621 -1.0404 C 0 0 2 0 0 0 1.5065 -4.6669 -0.4750 H 0 0 0 0 0 0 0.8512 -2.6727 -0.7823 C 0 0 0 0 0 0 0.6969 -1.7126 -1.8098 C 0 0 0 0 0 0 0.7991 -0.3367 -1.5159 C 0 0 0 0 0 0 1.0393 0.0865 -0.1933 C 0 0 0 0 0 0 1.1845 -0.8664 0.8314 C 0 0 0 0 0 0 1.1046 -2.2406 0.5339 C 0 0 0 0 0 0 1.3765 -0.4216 2.0789 N 0 0 0 0 0 0 1.0387 -1.2431 3.5462 S 0 0 0 0 0 0 -0.3790 -1.6178 3.4687 O 0 0 0 0 0 0 2.0816 -2.2684 3.6736 O 0 0 0 0 0 0 1.2730 0.0282 4.8227 C 0 0 0 0 0 0 1.1200 1.4148 0.1209 O 0 0 0 0 0 0 0.8733 -4.5222 -2.3998 O 0 0 0 0 0 0 -2.8223 -6.3865 -2.8928 H 0 0 0 0 0 0 -4.1128 -6.6718 -1.7378 H 0 0 0 0 0 0 -3.3235 -5.1144 -1.7797 H 0 0 0 0 0 0 -2.4873 -6.4471 0.1646 H 0 0 0 0 0 0 -1.3405 -8.6286 -0.1471 H 0 0 0 0 0 0 -2.9901 -8.7031 -0.7329 H 0 0 0 0 0 0 -1.6670 -8.5751 -1.8803 H 0 0 0 0 0 0 -0.7890 -4.5862 0.4752 H 0 0 0 0 0 0 -1.4331 -4.0780 -1.0763 H 0 0 0 0 0 0 0.4906 -2.0138 -2.8273 H 0 0 0 0 0 0 0.6790 0.3864 -2.3099 H 0 0 0 0 0 0 1.2243 -2.9659 1.3259 H 0 0 0 0 0 0 1.3775 0.5893 2.0950 H 0 0 0 0 0 0 0.5665 0.8405 4.6662 H 0 0 0 0 0 0 1.0870 -0.4287 5.7934 H 0 0 0 0 0 0 2.2984 0.3911 4.7880 H 0 0 0 0 0 0 1.0426 1.9928 -0.6239 H 0 0 0 0 0 0 1.6810 -4.1304 -2.7177 H 0 0 0 0 0 0 -0.7936 -6.0932 -1.0222 N 0 3 0 0 0 0 -0.5196 -6.0936 -1.9998 H 0 0 0 0 0 0 -0.1035 -6.6274 -0.5162 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 38 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 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC00000720 > 5_S_19_4_7_6 > -70.752 > 6.26544e-05 > 1 > 5_S_19_4_7_6 > 5_S_19_4_7_6 > ZINC00000720-1 $$$$ ZINC00003739 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.9713 8.6771 1.7028 C 0 0 0 0 0 0 -2.7414 7.2956 1.0806 C 0 0 0 0 0 0 -1.3253 6.9556 1.0816 N 0 0 0 0 0 0 -0.8374 5.8057 0.6010 C 0 0 0 0 0 0 -1.5567 4.9307 0.1227 O 0 0 0 0 0 0 0.6827 5.5987 0.6789 C 0 0 1 0 0 0 1.1351 6.4583 1.1755 H 0 0 0 0 0 0 1.0342 4.2911 1.4325 C 0 0 0 0 0 0 1.8097 3.3823 0.4544 C 0 0 2 0 0 0 2.8755 3.5584 0.6146 H 0 0 0 0 0 0 1.4271 3.9229 -0.9347 C 0 0 1 0 0 0 0.4762 3.4954 -1.2615 H 0 0 0 0 0 0 1.2743 5.4323 -0.7316 C 0 0 2 0 0 0 0.6637 5.8781 -1.5199 H 0 0 0 0 0 0 2.5797 5.9708 -0.8021 O 0 0 0 0 0 0 2.4414 3.6739 -1.8947 O 0 0 0 0 0 0 1.5764 1.9475 0.6535 N 0 0 0 0 0 0 1.2982 1.3279 1.8586 C 0 0 0 0 0 0 1.1787 0.0286 1.8233 N 0 0 0 0 0 0 1.4464 -0.2800 0.4995 C 0 0 0 0 0 0 1.7220 0.8976 -0.2483 C 0 0 0 0 0 0 2.0565 0.9408 -1.5728 N 0 0 0 0 0 0 2.0805 -0.2796 -2.1186 C 0 0 0 0 0 0 1.8322 -1.4561 -1.5355 N 0 0 0 0 0 0 1.5136 -1.4922 -0.2265 C 0 0 0 0 0 0 1.2819 -2.6836 0.3295 N 0 0 0 0 0 0 -4.0327 8.9277 1.6994 H 0 0 0 0 0 0 -2.6297 8.7101 2.7379 H 0 0 0 0 0 0 -2.4488 9.4563 1.1468 H 0 0 0 0 0 0 -3.1179 7.2782 0.0559 H 0 0 0 0 0 0 -3.2979 6.5370 1.6344 H 0 0 0 0 0 0 -0.6745 7.6337 1.4474 H 0 0 0 0 0 0 0.1263 3.7969 1.7826 H 0 0 0 0 0 0 1.6343 4.5058 2.3169 H 0 0 0 0 0 0 3.0167 5.3564 -1.3934 H 0 0 0 0 0 0 2.4760 2.7206 -1.9871 H 0 0 0 0 0 0 1.1787 1.8709 2.7860 H 0 0 0 0 0 0 2.3321 -0.3256 -3.1702 H 0 0 0 0 0 0 1.0429 -2.7167 1.3096 H 0 0 0 0 0 0 1.3419 -3.5160 -0.2336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00003739 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > -14.5344 > 0.000134126 > 1 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > ZINC00003739-2 $$$$ ZINC00005008 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.9293 4.0255 9.3364 C 0 0 0 0 0 0 -2.2840 3.0326 8.5482 O 0 0 0 0 0 0 -1.6107 3.4310 7.4089 C 0 0 0 0 0 0 -0.9713 2.4624 6.6054 C 0 0 0 0 0 0 -0.3103 2.9826 5.4625 C 0 0 0 0 0 0 0.3244 2.0197 4.6548 C 0 0 0 0 0 0 0.3295 0.7055 4.9438 N 0 0 0 0 0 0 -0.3304 0.3357 6.0381 C 0 0 0 0 0 0 -0.9718 1.1391 6.8815 N 0 0 0 0 0 0 0.9711 2.4484 3.5579 N 0 0 0 0 0 0 0.9298 1.7196 2.3102 C 0 0 2 0 0 0 1.1464 0.6655 2.5060 H 0 0 0 0 0 0 1.9124 2.3123 1.2995 C 0 0 2 0 0 0 2.0515 3.3793 1.4850 H 0 0 0 0 0 0 1.1885 2.1071 -0.0395 C 0 0 2 0 0 0 0.9752 3.0731 -0.4993 H 0 0 0 0 0 0 -0.1098 1.3723 0.3387 C 0 0 1 0 0 0 0.0463 0.2916 0.3066 H 0 0 0 0 0 0 -0.3036 1.7791 1.6882 O 0 0 0 0 0 0 -1.3200 1.7780 -0.5172 C 0 0 0 0 0 0 -2.3909 0.8716 -0.3241 O 0 0 0 0 0 0 2.0321 1.3428 -0.8733 O 0 0 0 0 0 0 3.1550 1.6248 1.3311 O 0 0 0 0 0 0 -0.2882 4.3042 5.1678 N 0 0 0 0 0 0 -0.9317 5.1098 6.0058 C 0 0 0 0 0 0 -1.5860 4.7499 7.1039 N 0 0 0 0 0 0 -2.2149 4.7535 9.7234 H 0 0 0 0 0 0 -3.6987 4.5486 8.7666 H 0 0 0 0 0 0 -3.4139 3.5511 10.1894 H 0 0 0 0 0 0 -0.3353 -0.7192 6.2706 H 0 0 0 0 0 0 0.8523 3.4539 3.4958 H 0 0 0 0 0 0 -1.6358 2.7962 -0.2879 H 0 0 0 0 0 0 -1.0436 1.7519 -1.5724 H 0 0 0 0 0 0 -3.1231 1.1431 -0.8558 H 0 0 0 0 0 0 2.7698 1.1556 -0.2884 H 0 0 0 0 0 0 3.4358 1.6083 2.2368 H 0 0 0 0 0 0 -0.9181 6.1645 5.7729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 26 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 M END > ZINC00005008 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > -65.5733 > 0.000107188 > 1 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00005008-3 $$$$ ZINC00005081 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.6133 -1.4936 -0.3875 C 0 0 0 0 0 0 5.1512 -1.1252 -0.2711 C 0 0 0 0 0 0 4.0833 -1.7694 -0.7479 C 0 0 0 0 0 0 2.9662 -1.0413 -0.3794 N 0 0 0 0 0 0 1.6762 -1.3501 -0.6637 C 0 0 0 0 0 0 1.3277 -2.3425 -1.3068 O 0 0 0 0 0 0 0.7311 -0.3383 -0.1029 C 0 0 0 0 0 0 1.2591 0.7243 0.5923 C 0 0 0 0 0 0 2.5875 1.0098 0.8579 N 0 0 0 0 0 0 3.3672 0.0958 0.3528 C 0 0 0 0 0 0 4.7459 0.0096 0.4000 N 0 0 0 0 0 0 5.3697 0.6553 0.8592 H 0 0 0 0 0 0 0.1766 1.4982 0.9983 N 0 0 0 0 0 0 -0.9099 0.8591 0.5259 C 0 0 0 0 0 0 -0.6577 -0.2590 -0.1522 N 0 0 0 0 0 0 0.2032 2.7300 1.7705 C 0 0 0 0 0 0 -0.0270 3.8274 0.9330 O 0 0 0 0 0 0 0.9851 4.1585 -0.0238 C 0 0 0 0 0 0 0.3576 5.2004 -0.9663 C 0 0 0 0 0 0 -0.0439 6.3239 -0.2066 O 0 0 0 0 0 0 2.3407 4.5816 0.5971 C 0 0 0 0 0 0 2.2174 5.7854 1.3253 O 0 0 0 0 0 0 6.9072 -1.5442 -1.4366 H 0 0 0 0 0 0 7.2527 -0.7648 0.1113 H 0 0 0 0 0 0 6.7932 -2.4704 0.0631 H 0 0 0 0 0 0 3.9799 -2.6829 -1.3184 H 0 0 0 0 0 0 -1.9126 1.2298 0.6819 H 0 0 0 0 0 0 -0.6011 2.6821 2.5050 H 0 0 0 0 0 0 1.1424 2.8058 2.3179 H 0 0 0 0 0 0 1.1804 3.2790 -0.6385 H 0 0 0 0 0 0 1.0644 5.5073 -1.7382 H 0 0 0 0 0 0 -0.5127 4.7784 -1.4709 H 0 0 0 0 0 0 -0.5909 5.9802 0.4923 H 0 0 0 0 0 0 2.7710 3.8069 1.2297 H 0 0 0 0 0 0 3.0602 4.7495 -0.2046 H 0 0 0 0 0 0 1.5480 6.3022 0.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00005081 > 45.6944 > 6.4547e-05 > 1 > ZINC00005081-4 $$$$ ZINC00005363 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.4683 3.2081 0.3896 C 0 0 0 0 0 0 0.8649 1.9473 0.2628 N 0 0 0 0 0 0 -0.3093 1.2534 -0.0566 C 0 0 0 0 0 0 -1.3638 2.1513 -0.1123 C 0 0 0 0 0 0 -0.8375 3.4129 0.1651 N 0 0 0 0 0 0 -1.5848 4.7062 0.2551 C 0 0 2 0 0 0 -2.2512 4.5839 1.1109 H 0 0 0 0 0 0 -2.3116 5.0165 -1.0609 C 0 0 2 0 0 0 -2.0102 4.3405 -1.8637 H 0 0 0 0 0 0 -1.8853 6.4586 -1.3640 C 0 0 2 0 0 0 -1.1474 6.4534 -2.1684 H 0 0 0 0 0 0 -1.2330 6.9375 -0.0567 C 0 0 1 0 0 0 -1.9994 7.3002 0.6323 H 0 0 0 0 0 0 -0.6714 5.7402 0.4558 O 0 0 0 0 0 0 -0.1152 7.9768 -0.2576 C 0 0 0 0 0 0 0.1295 8.6724 0.9489 O 0 0 0 0 0 0 -3.0161 7.2507 -1.7325 O 0 0 0 0 0 0 -3.7133 5.0178 -0.9014 O 0 0 0 0 0 0 -2.7243 1.9988 -0.3784 N 0 0 0 0 0 0 -0.3341 -0.2263 -0.2838 C 0 0 0 0 0 0 -1.3393 -0.8603 -0.6042 O 0 0 0 0 0 0 0.8631 -0.7910 -0.0949 N 0 0 0 0 0 0 1.1774 -2.2074 -0.2230 C 0 0 0 0 0 0 0.9975 -2.9406 1.1229 C 0 0 0 0 0 0 2.3707 -3.5084 1.4999 C 0 0 0 0 0 0 3.3761 -2.6765 0.7077 C 0 0 0 0 0 0 2.6542 -2.3869 -0.6067 C 0 0 0 0 0 0 1.1469 4.0063 0.6534 H 0 0 0 0 0 0 0.7976 7.4992 -0.6162 H 0 0 0 0 0 0 -0.4125 8.7103 -1.0078 H 0 0 0 0 0 0 0.9278 9.1722 0.8655 H 0 0 0 0 0 0 -2.7572 8.1610 -1.7582 H 0 0 0 0 0 0 -3.9501 5.8876 -1.2309 H 0 0 0 0 0 0 -3.1297 1.0941 -0.5887 H 0 0 0 0 0 0 -3.3805 2.7749 -0.4453 H 0 0 0 0 0 0 1.5878 -0.1375 0.1710 H 0 0 0 0 0 0 0.5428 -2.6527 -0.9930 H 0 0 0 0 0 0 0.6504 -2.2591 1.9015 H 0 0 0 0 0 0 0.2524 -3.7338 1.0476 H 0 0 0 0 0 0 2.4331 -4.5514 1.1858 H 0 0 0 0 0 0 2.5555 -3.4774 2.5744 H 0 0 0 0 0 0 4.3266 -3.1911 0.5620 H 0 0 0 0 0 0 3.5791 -1.7419 1.2328 H 0 0 0 0 0 0 2.7506 -3.2524 -1.2643 H 0 0 0 0 0 0 3.0750 -1.5333 -1.1404 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 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 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00005363 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 78.0188 > 8.44e-05 > 1 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC00005363-5 $$$$ ZINC00005825 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.0245 1.1875 -5.2560 C 0 0 0 0 0 0 -2.1371 0.6071 -4.1654 C 0 0 0 0 0 0 -1.0107 0.1991 -4.4325 O 0 0 0 0 0 0 -2.6404 0.5748 -2.9274 N 0 0 0 0 0 0 -1.9028 0.0946 -1.7650 C 0 0 0 0 0 0 -0.8979 1.1544 -1.2777 C 0 0 2 0 0 0 -0.2166 1.4404 -2.0801 H 0 0 0 0 0 0 -0.1144 0.7250 -0.0394 C 0 0 0 0 0 0 -0.7051 1.5117 1.0256 N 0 0 0 0 0 0 -1.5609 2.4787 0.5069 C 0 0 0 0 0 0 -2.1799 3.3660 1.0882 O 0 0 0 0 0 0 -1.6088 2.2885 -0.8143 O 0 0 0 0 0 0 -0.3580 1.3224 2.4041 C 0 0 0 0 0 0 0.8028 0.5699 2.7349 C 0 0 0 0 0 0 1.1809 0.3452 4.0762 C 0 0 0 0 0 0 0.3792 0.8798 5.1055 C 0 0 0 0 0 0 -0.7593 1.6098 4.7900 C 0 0 0 0 0 0 -1.1519 1.8419 3.4612 C 0 0 0 0 0 0 -1.4626 2.0839 6.0266 C 0 0 0 0 0 0 -0.5714 1.5382 7.1652 C 0 0 0 0 0 0 0.5310 0.8064 6.5156 N 0 0 0 0 0 0 1.5179 0.1710 7.1987 C 0 0 0 0 0 0 2.4277 -0.4509 6.6482 O 0 0 0 0 0 0 1.4805 0.2406 8.7419 C 0 0 0 0 0 0 2.5603 -0.4594 9.3454 O 0 0 0 0 0 0 -3.2721 2.2258 -5.0356 H 0 0 0 0 0 0 -2.5110 1.1575 -6.2176 H 0 0 0 0 0 0 -3.9474 0.6147 -5.3454 H 0 0 0 0 0 0 -3.5568 0.9645 -2.7696 H 0 0 0 0 0 0 -1.3800 -0.8300 -2.0184 H 0 0 0 0 0 0 -2.6108 -0.1557 -0.9743 H 0 0 0 0 0 0 -0.1895 -0.3461 0.1536 H 0 0 0 0 0 0 0.9383 0.9878 -0.1522 H 0 0 0 0 0 0 1.4351 0.1552 1.9652 H 0 0 0 0 0 0 2.0730 -0.2266 4.2844 H 0 0 0 0 0 0 -2.0549 2.4048 3.2814 H 0 0 0 0 0 0 -1.5196 3.1731 6.0374 H 0 0 0 0 0 0 -2.4737 1.6773 6.0677 H 0 0 0 0 0 0 -1.1488 0.8763 7.8118 H 0 0 0 0 0 0 -0.1843 2.3608 7.7679 H 0 0 0 0 0 0 1.5211 1.2829 9.0587 H 0 0 0 0 0 0 0.5451 -0.1874 9.1024 H 0 0 0 0 0 0 2.4999 -0.3861 10.2840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00005825 > 6_R_12_8_5_7 > 31.2011 > 5.95624e-05 > 1 > 6_R_12_8_5_7 > 6_R_12_8_5_7 > ZINC00005825-6 $$$$ ZINC00005868 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.1496 4.7541 8.3115 C 0 0 0 0 0 0 -1.7196 5.4320 7.1441 O 0 0 0 0 0 0 -1.2096 4.7209 6.1223 C 0 0 0 0 0 0 -1.0832 3.4960 6.1461 O 0 0 0 0 0 0 -0.8060 5.5700 4.9642 C 0 0 0 0 0 0 -0.8464 6.9836 5.0263 C 0 0 0 0 0 0 -0.4556 7.7551 3.9164 C 0 0 0 0 0 0 -0.0198 7.1206 2.7410 C 0 0 0 0 0 0 0.0391 5.7164 2.6530 C 0 0 0 0 0 0 -0.3667 4.9466 3.7729 C 0 0 0 0 0 0 0.5010 5.1969 1.4579 O 0 0 0 0 0 0 0.6124 3.8131 1.3380 C 0 0 2 0 0 0 1.1834 3.3982 2.1732 H 0 0 0 0 0 0 1.3251 3.5458 -0.0064 C 0 0 2 0 0 0 0.7668 4.0377 -0.8057 H 0 0 0 0 0 0 1.3780 2.0277 -0.2108 C 0 0 1 0 0 0 1.9806 1.5700 0.5776 H 0 0 0 0 0 0 -0.0373 1.4541 -0.1923 C 0 0 2 0 0 0 -0.6264 1.8652 -1.0143 H 0 0 0 0 0 0 -0.6834 1.8124 1.1640 C 0 0 1 0 0 0 -0.1135 1.3602 1.9787 H 0 0 0 0 0 0 -0.6599 3.2370 1.2756 O 0 0 0 0 0 0 -2.1532 1.3757 1.2612 C 0 0 0 0 0 0 -2.5861 1.4602 2.6073 O 0 0 0 0 0 0 0.1228 0.0671 -0.3834 O 0 0 0 0 0 0 1.9850 1.7586 -1.4593 O 0 0 0 0 0 0 2.6704 3.9889 0.0060 O 0 0 0 0 0 0 0.3492 7.8610 1.6603 O 0 0 0 0 0 0 -2.9431 4.0431 8.0775 H 0 0 0 0 0 0 -1.3227 4.2128 8.7732 H 0 0 0 0 0 0 -2.5359 5.4701 9.0365 H 0 0 0 0 0 0 -1.1767 7.4916 5.9208 H 0 0 0 0 0 0 -0.4921 8.8337 3.9648 H 0 0 0 0 0 0 -0.3631 3.8666 3.7370 H 0 0 0 0 0 0 -2.7863 1.9844 0.6145 H 0 0 0 0 0 0 -2.2569 0.3394 0.9354 H 0 0 0 0 0 0 -3.4954 1.2075 2.6533 H 0 0 0 0 0 0 0.7975 -0.0011 -1.0526 H 0 0 0 0 0 0 2.7400 2.3376 -1.4857 H 0 0 0 0 0 0 2.6667 4.8907 0.2984 H 0 0 0 0 0 0 0.5003 7.2798 0.9297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC00005868 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 21.4212 > 9.74317e-05 > 1 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00005868-7 $$$$ ZINC00006098 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.0473 -1.7329 -0.7861 C 0 0 0 0 0 0 1.7556 -1.7757 -0.6971 N 0 0 0 0 0 0 1.3695 -0.4814 -0.3787 C 0 0 0 0 0 0 0.1399 0.0250 -0.1503 C 0 0 0 0 0 0 -0.0042 1.3751 0.1986 N 0 0 0 0 0 0 1.1500 2.2228 0.2351 C 0 0 0 0 0 0 1.0497 3.4281 0.4461 O 0 0 0 0 0 0 2.3868 1.6756 0.0093 N 0 0 0 0 0 0 2.4733 0.4014 -0.2788 C 0 0 0 0 0 0 3.5899 -0.4200 -0.5639 N 0 0 0 0 0 0 5.0182 -0.0015 -0.5251 C 0 0 2 0 0 0 5.0111 1.0597 -0.2657 H 0 0 0 0 0 0 5.7465 -0.3057 -1.8352 C 0 0 2 0 0 0 5.3417 -1.1954 -2.3179 H 0 0 0 0 0 0 7.1611 -0.5477 -1.3225 C 0 0 2 0 0 0 7.7267 -1.2050 -1.9850 H 0 0 0 0 0 0 6.9528 -1.1558 0.0770 C 0 0 1 0 0 0 7.7004 -0.7778 0.7766 H 0 0 0 0 0 0 5.6444 -0.7437 0.4751 O 0 0 0 0 0 0 6.9809 -2.6977 0.0670 C 0 0 0 0 0 0 7.1654 -3.1866 1.3800 O 0 0 0 0 0 0 7.8541 0.6987 -1.2326 O 0 0 0 0 0 0 5.8118 0.7939 -2.7084 O 0 0 0 0 0 0 -1.3310 1.9296 0.3256 C 0 0 0 0 0 0 -1.6837 2.9121 1.4278 C 0 0 0 0 0 0 -2.2182 1.5010 1.4773 C 0 0 0 0 0 0 -0.9741 -0.7956 -0.2454 N 0 0 0 0 0 0 3.7297 -2.5557 -1.0026 H 0 0 0 0 0 0 6.0690 -3.1077 -0.3678 H 0 0 0 0 0 0 7.8166 -3.0587 -0.5340 H 0 0 0 0 0 0 7.0855 -4.1289 1.3824 H 0 0 0 0 0 0 8.6272 0.5816 -0.6975 H 0 0 0 0 0 0 6.5650 1.2841 -2.3780 H 0 0 0 0 0 0 -1.8349 2.1074 -0.6227 H 0 0 0 0 0 0 -0.9217 3.1760 2.1590 H 0 0 0 0 0 0 -2.3787 3.7110 1.1777 H 0 0 0 0 0 0 -3.2781 1.3611 1.2744 H 0 0 0 0 0 0 -1.7954 0.8397 2.2314 H 0 0 0 0 0 0 -1.8597 -0.5091 0.1429 H 0 0 0 0 0 0 -0.8320 -1.7904 -0.3559 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC00006098 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 69.936 > 9.14496e-05 > 1 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00006098-8 $$$$ ZINC00006138 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 0.7534 0.4701 -9.0469 C 0 0 0 0 0 0 0.0683 1.0096 -7.7780 C 0 0 0 0 0 0 -0.5835 -0.1718 -7.0199 C 0 0 0 0 0 0 -1.1239 0.2180 -5.6329 C 0 0 0 0 0 0 -0.0299 0.8611 -4.7634 C 0 0 0 0 0 0 0.6034 2.0645 -5.4861 C 0 0 0 0 0 0 1.1367 1.6707 -6.8745 C 0 0 0 0 0 0 -0.5990 1.2754 -3.4857 N 0 0 0 0 0 0 0.0812 1.3692 -2.3354 C 0 0 0 0 0 0 1.2746 1.0851 -2.2384 O 0 0 0 0 0 0 -0.6862 1.8235 -1.0910 C 0 0 2 0 0 0 -1.4941 1.1099 -0.9223 H 0 0 0 0 0 0 -1.2930 3.2494 -1.2657 C 0 0 0 0 0 0 -2.2492 3.7206 -0.1356 C 0 0 0 0 0 0 -1.5955 3.5726 1.2253 C 0 0 0 0 0 0 -0.5406 4.2222 1.3366 O 0 0 0 0 0 0 -0.9960 2.0388 -8.2138 C 0 0 0 0 0 0 0.0372 -0.0128 -9.7129 H 0 0 0 0 0 0 1.2353 1.2699 -9.6108 H 0 0 0 0 0 0 1.5218 -0.2662 -8.8078 H 0 0 0 0 0 0 0.1517 -0.9678 -6.8895 H 0 0 0 0 0 0 -1.3868 -0.6056 -7.6172 H 0 0 0 0 0 0 -1.5154 -0.6725 -5.1392 H 0 0 0 0 0 0 -1.9687 0.8977 -5.7469 H 0 0 0 0 0 0 0.7458 0.1118 -4.5868 H 0 0 0 0 0 0 -0.1208 2.8736 -5.5833 H 0 0 0 0 0 0 1.4246 2.4652 -4.8900 H 0 0 0 0 0 0 1.9714 0.9814 -6.7359 H 0 0 0 0 0 0 1.5570 2.5488 -7.3670 H 0 0 0 0 0 0 -1.5765 1.5268 -3.4835 H 0 0 0 0 0 0 -0.4847 3.9768 -1.3631 H 0 0 0 0 0 0 -1.8474 3.3084 -2.2020 H 0 0 0 0 0 0 -2.5246 4.7662 -0.2764 H 0 0 0 0 0 0 -3.1770 3.1474 -0.1465 H 0 0 0 0 0 0 0.6823 0.8542 0.1263 H 0 0 0 0 0 0 0.8728 2.5071 0.0414 H 0 0 0 0 0 0 -1.5299 2.4757 -7.3713 H 0 0 0 0 0 0 -0.5445 2.8630 -8.7673 H 0 0 0 0 0 0 -1.7430 1.5834 -8.8650 H 0 0 0 0 0 0 -1.7285 2.4237 1.6981 O 0 5 0 0 0 0 0.2183 1.7418 0.0704 N 0 3 0 0 0 0 -0.3879 1.9305 0.8900 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 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 41 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 35 41 1 0 0 0 36 41 1 0 0 0 41 42 1 0 0 0 M CHG 2 40 -1 41 1 M END > ZINC00006138 > 11_S_41_9_13_12 > -140.508 > 0.000169145 > 1 > 11_S_41_9_13_12 > 11_S_41_9_13_12 > ZINC00006138-9 $$$$ ZINC00006384 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.7948 -0.1880 -0.5433 C 0 0 0 0 0 0 -2.6110 1.2132 -0.4123 O 0 0 0 0 0 0 -1.3357 1.6953 -0.2020 C 0 0 0 0 0 0 -0.1942 0.8645 -0.0846 C 0 0 0 0 0 0 1.0794 1.4217 0.1309 C 0 0 0 0 0 0 1.2354 2.8201 0.2278 C 0 0 0 0 0 0 0.0985 3.6502 0.1130 C 0 0 0 0 0 0 -1.1894 3.0976 -0.0971 C 0 0 0 0 0 0 -2.3397 3.8513 -0.2209 O 0 0 0 0 0 0 -2.3070 5.2459 0.0549 C 0 0 0 0 0 0 -2.1906 5.5587 1.5508 C 0 0 0 0 0 0 -2.8097 6.9519 1.7177 C 0 0 0 0 0 0 -3.7217 7.1658 0.4990 C 0 0 0 0 0 0 -3.6497 5.8708 -0.3173 C 0 0 0 0 0 0 2.5785 3.4136 0.4564 C 0 0 0 0 0 0 2.7860 4.6466 0.6708 N 0 0 0 0 0 0 4.1783 4.8886 0.7970 O 0 0 0 0 0 0 4.8784 3.7599 0.2657 C 0 0 1 0 0 0 5.7855 3.5648 0.8387 H 0 0 0 0 0 0 3.8588 2.6460 0.4283 C 0 0 0 0 0 0 5.2763 4.0212 -1.1988 C 0 0 0 0 0 0 5.7348 3.1072 -1.8835 O 0 0 0 0 0 0 5.1436 5.2820 -1.6328 N 0 0 0 0 0 0 6.1394 5.7085 -2.5515 O 0 0 0 0 0 0 -2.4992 -0.7155 0.3645 H 0 0 0 0 0 0 -3.8507 -0.3961 -0.7154 H 0 0 0 0 0 0 -2.2382 -0.5858 -1.3929 H 0 0 0 0 0 0 -0.2699 -0.2093 -0.1552 H 0 0 0 0 0 0 1.9271 0.7585 0.2208 H 0 0 0 0 0 0 0.2338 4.7176 0.1867 H 0 0 0 0 0 0 -1.5300 5.7548 -0.5174 H 0 0 0 0 0 0 -2.7762 4.8323 2.1164 H 0 0 0 0 0 0 -1.1670 5.5108 1.9221 H 0 0 0 0 0 0 -2.0292 7.7139 1.7351 H 0 0 0 0 0 0 -3.3596 7.0287 2.6565 H 0 0 0 0 0 0 -3.3526 8.0029 -0.0953 H 0 0 0 0 0 0 -4.7471 7.3993 0.7884 H 0 0 0 0 0 0 -3.7498 6.0387 -1.3900 H 0 0 0 0 0 0 -4.4579 5.2037 -0.0132 H 0 0 0 0 0 0 3.9918 2.1162 1.3710 H 0 0 0 0 0 0 3.8784 1.9270 -0.3917 H 0 0 0 0 0 0 4.9315 6.0074 -0.9584 H 0 0 0 0 0 0 5.7921 6.5083 -2.9160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00006384 > 18_S_17_21_20_19 > 51.636 > 5.67997e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC00006384-10 $$$$ ZINC00007310 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.2750 1.6824 -0.8213 C 0 0 0 0 0 0 0.2039 0.9098 -0.6155 N 0 0 0 0 0 0 0.3568 -0.3050 -0.0374 C 0 0 0 0 0 0 1.6600 -0.7216 0.3263 C 0 0 0 0 0 0 2.7030 0.1980 0.0393 C 0 0 0 0 0 0 2.5536 1.4218 -0.5365 N 0 0 0 0 0 0 3.8662 -0.4135 0.4551 N 0 0 0 0 0 0 3.4579 -1.6100 1.0116 C 0 0 0 0 0 0 2.1770 -1.8615 0.9282 N 0 0 0 0 0 0 5.2471 0.1648 0.4215 C 0 0 2 0 0 0 5.2401 0.9154 1.2135 H 0 0 0 0 0 0 5.6270 0.7194 -0.9714 C 0 0 2 0 0 0 4.8068 0.5932 -1.6783 H 0 0 0 0 0 0 6.8391 -0.1265 -1.3714 C 0 0 2 0 0 0 6.8254 -0.3631 -2.4367 H 0 0 0 0 0 0 6.7232 -1.3863 -0.5056 C 0 0 1 0 0 0 7.7063 -1.8069 -0.2886 H 0 0 0 0 0 0 6.1361 -0.8796 0.6919 O 0 0 0 0 0 0 5.8451 -2.4776 -1.1590 C 0 0 0 0 0 0 5.8905 -3.6568 -0.3803 O 0 0 0 0 0 0 8.0618 0.5629 -1.0875 O 0 0 0 0 0 0 6.0750 2.0574 -0.9410 O 0 0 0 0 0 0 -0.7127 -1.0878 0.1861 N 0 0 0 0 0 0 -2.0985 -0.7198 -0.0639 C 0 0 1 0 0 0 -2.1892 -0.3161 -1.0741 H 0 0 0 0 0 0 -3.0584 -1.8826 0.0864 C 0 0 0 0 0 0 -4.3701 -1.1488 0.3244 C 0 0 0 0 0 0 -4.0034 -0.0800 1.1855 O 0 0 0 0 0 0 -2.6530 0.3056 0.9332 C 0 0 0 0 0 0 1.0819 2.6438 -1.2785 H 0 0 0 0 0 0 4.1542 -2.3044 1.4684 H 0 0 0 0 0 0 4.8154 -2.1561 -1.3119 H 0 0 0 0 0 0 6.2389 -2.7214 -2.1466 H 0 0 0 0 0 0 5.3290 -4.3104 -0.7719 H 0 0 0 0 0 0 8.7813 -0.0496 -1.1561 H 0 0 0 0 0 0 7.0253 1.9485 -0.8799 H 0 0 0 0 0 0 -0.5722 -1.9598 0.6752 H 0 0 0 0 0 0 -3.0877 -2.5329 -0.7883 H 0 0 0 0 0 0 -2.8150 -2.4857 0.9622 H 0 0 0 0 0 0 -4.7621 -0.7427 -0.6094 H 0 0 0 0 0 0 -5.1359 -1.7822 0.7729 H 0 0 0 0 0 0 -2.1092 0.2887 1.8787 H 0 0 0 0 0 0 -2.6008 1.3194 0.5347 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 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 31 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 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00007310 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 24_S_23_29_26_25 > 37.9419 > 0.000108613 > 1 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 24_S_23_29_26_25 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 24_S_23_29_26_25 > ZINC00007310-11 $$$$ ZINC00009139 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.1652 2.3488 -1.4794 C 0 0 0 0 0 0 -3.4306 2.5345 -0.1370 C 0 0 1 0 0 0 -4.1705 2.6698 0.6549 H 0 0 0 0 0 0 -2.5474 1.3102 0.2036 C 0 0 0 0 0 0 -1.1548 1.8498 0.0664 C 0 0 0 0 0 0 0.0346 1.1047 0.1218 C 0 0 0 0 0 0 1.2735 1.7637 -0.0895 C 0 0 0 0 0 0 1.2605 3.1603 -0.3535 C 0 0 0 0 0 0 0.0544 3.8923 -0.4077 C 0 0 0 0 0 0 -1.1634 3.2198 -0.1662 C 0 0 0 0 0 0 -2.5077 3.6902 -0.1719 N 0 0 0 0 0 0 -2.9728 4.9584 -0.0099 C 0 0 0 0 0 0 -4.1814 5.2015 -0.0517 O 0 0 0 0 0 0 -1.9994 6.1211 0.2703 C 0 0 0 0 0 0 -2.6574 7.2532 0.8239 O 0 0 0 0 0 0 2.5256 1.0686 -0.0322 N 0 0 0 0 0 0 3.7918 1.7569 0.1232 C 0 0 0 0 0 0 4.7941 0.6201 0.3116 C 0 0 2 0 0 0 5.6362 0.7374 -0.3716 H 0 0 0 0 0 0 4.0338 -0.5216 -0.0419 O 0 0 0 0 0 0 2.7242 -0.3004 -0.1834 C 0 0 0 0 0 0 1.9048 -1.1860 -0.4116 O 0 0 0 0 0 0 5.2841 0.4681 1.7634 C 0 0 0 0 0 0 6.2257 -0.6388 1.8796 N 0 0 0 0 0 0 7.5036 -0.5694 1.4933 C 0 0 0 0 0 0 8.0002 0.4546 1.0330 O 0 0 0 0 0 0 8.3385 -1.8327 1.6383 C 0 0 0 0 0 0 -3.4616 2.2193 -2.3026 H 0 0 0 0 0 0 -4.8127 1.4721 -1.4529 H 0 0 0 0 0 0 -4.7951 3.2079 -1.7128 H 0 0 0 0 0 0 -2.7091 0.9747 1.2287 H 0 0 0 0 0 0 -2.7092 0.4653 -0.4671 H 0 0 0 0 0 0 -0.0284 0.0461 0.3239 H 0 0 0 0 0 0 2.1797 3.6942 -0.5404 H 0 0 0 0 0 0 0.1069 4.9386 -0.6565 H 0 0 0 0 0 0 -1.2349 5.8060 0.9801 H 0 0 0 0 0 0 -1.5223 6.4179 -0.6633 H 0 0 0 0 0 0 -2.0360 7.9535 0.9395 H 0 0 0 0 0 0 4.0246 2.3125 -0.7861 H 0 0 0 0 0 0 3.7804 2.4503 0.9653 H 0 0 0 0 0 0 5.7623 1.3913 2.0970 H 0 0 0 0 0 0 4.4444 0.2926 2.4367 H 0 0 0 0 0 0 5.8696 -1.5222 2.2107 H 0 0 0 0 0 0 7.9171 -2.6406 1.0403 H 0 0 0 0 0 0 9.3585 -1.6536 1.2968 H 0 0 0 0 0 0 8.3795 -2.1482 2.6807 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 11 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00009139 > 2_S_11_4_1_3 > 18_R_20_17_23_19 > 35.0439 > 9.20073e-05 > 1 > 2_S_11_4_1_3 > 18_R_20_17_23_19 > 2_S_11_4_1_3 > 18_R_20_17_23_19 > ZINC00009139-12 $$$$ ZINC00010793 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -4.9077 0.9675 2.6243 C 0 0 0 0 0 0 -4.7776 2.2655 2.0950 C 0 0 0 0 0 0 -4.0294 2.4770 0.9211 C 0 0 0 0 0 0 -3.4049 1.3886 0.2747 C 0 0 0 0 0 0 -3.5455 0.0868 0.8025 C 0 0 0 0 0 0 -4.2947 -0.1217 1.9762 C 0 0 0 0 0 0 -2.5655 1.6191 -0.9698 C 0 0 0 0 0 0 -1.2309 2.3179 -0.6394 C 0 0 2 0 0 0 -1.4570 3.3228 -0.2767 H 0 0 0 0 0 0 -0.2860 2.3942 -1.8551 C 0 0 1 0 0 0 -0.8103 2.7320 -2.7514 H 0 0 0 0 0 0 0.9180 3.3157 -1.6015 C 0 0 0 0 0 0 1.0718 3.8415 -0.4976 O 0 0 0 0 0 0 1.7965 3.3389 -2.5965 N 0 0 0 0 0 0 3.2243 3.0420 -2.5758 C 0 0 0 0 0 0 3.8904 2.8123 -1.1882 C 0 0 0 0 0 0 4.6831 4.0868 -0.8992 C 0 0 0 0 0 0 5.1836 4.5172 -2.2745 C 0 0 0 0 0 0 4.0248 4.1987 -3.2252 C 0 0 0 0 0 0 3.2867 1.7453 -3.4299 C 0 0 0 0 0 0 4.3982 1.3015 -3.7633 O 0 0 0 0 0 0 0.1815 1.0582 -2.0222 O 0 0 0 0 0 0 -5.4894 0.8052 3.5212 H 0 0 0 0 0 0 -5.2609 3.0980 2.5874 H 0 0 0 0 0 0 -3.9482 3.4791 0.5228 H 0 0 0 0 0 0 -3.0929 -0.7636 0.3100 H 0 0 0 0 0 0 -4.4098 -1.1197 2.3763 H 0 0 0 0 0 0 -3.1380 2.2213 -1.6774 H 0 0 0 0 0 0 -2.3892 0.6646 -1.4702 H 0 0 0 0 0 0 1.5030 2.7580 -3.3877 H 0 0 0 0 0 0 3.2151 2.5479 -0.3788 H 0 0 0 0 0 0 4.6012 1.9852 -1.2524 H 0 0 0 0 0 0 5.4945 3.9253 -0.1892 H 0 0 0 0 0 0 4.0190 4.8491 -0.4895 H 0 0 0 0 0 0 6.0499 3.9135 -2.5516 H 0 0 0 0 0 0 5.4820 5.5650 -2.3100 H 0 0 0 0 0 0 4.3964 3.9499 -4.2214 H 0 0 0 0 0 0 3.3973 5.0830 -3.3374 H 0 0 0 0 0 0 0.8957 1.0505 -2.6977 H 0 0 0 0 0 0 -0.1205 0.7941 -0.0680 H 0 0 0 0 0 0 0.2497 2.1771 0.7369 H 0 0 0 0 0 0 2.1750 1.2097 -3.7025 O 0 5 0 0 0 0 -0.5149 1.5907 0.4255 N 0 3 0 0 0 0 -1.1363 1.3193 1.1705 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 22 39 1 0 0 0 40 43 1 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC00010793 > 8_R_43_10_7_9 > 10_S_22_12_8_11 > -83.8494 > 7.52517e-05 > 1 > 8_R_43_10_7_9 > 10_S_22_12_8_11 > 8_R_43_10_7_9 > 10_S_22_12_8_11 > ZINC00010793-13 $$$$ ZINC00011142 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.5042 -4.6672 0.2605 C 0 0 0 0 0 0 0.8586 -3.4183 0.8668 C 0 0 0 0 0 0 0.0429 -3.5845 1.7642 O 0 0 0 0 0 0 1.1961 -2.1927 0.3904 N 0 0 0 0 0 0 0.6776 -0.8638 0.8113 C 0 0 2 0 0 0 1.5400 -0.1959 0.7959 H 0 0 0 0 0 0 0.1893 -0.7159 2.2535 C 0 0 0 0 0 0 1.0033 -1.1471 3.3274 C 0 0 0 0 0 0 0.5887 -0.9704 4.6623 C 0 0 0 0 0 0 -0.6370 -0.3335 4.9344 C 0 0 0 0 0 0 -1.4423 0.1180 3.8723 C 0 0 0 0 0 0 -1.0422 -0.0760 2.5359 C 0 0 0 0 0 0 -1.8732 0.4001 1.5521 O 0 0 0 0 0 0 -1.8140 -0.2180 0.2710 C 0 0 0 0 0 0 -0.3455 -0.3292 -0.2342 C 0 0 1 0 0 0 -0.3477 -0.9759 -1.1127 H 0 0 0 0 0 0 0.1002 0.9256 -0.7310 O 0 0 0 0 0 0 -2.6821 0.6596 -0.6535 C 0 0 0 0 0 0 -2.4890 -1.6009 0.3777 C 0 0 0 0 0 0 1.4304 -1.4364 5.7527 C 0 0 0 0 0 0 2.1030 -1.8064 6.6180 N 0 0 0 0 0 0 2.1363 -2.1469 -0.6827 N 0 0 0 0 0 0 3.4486 -1.9348 -0.5324 C 0 0 0 0 0 0 4.2122 -1.8700 -1.4759 O 0 0 0 0 0 0 3.8674 -1.7942 0.7131 N 0 0 0 0 0 0 1.3049 -4.7324 -0.8088 H 0 0 0 0 0 0 2.5817 -4.6678 0.4239 H 0 0 0 0 0 0 1.0987 -5.5650 0.7279 H 0 0 0 0 0 0 1.9483 -1.6292 3.1309 H 0 0 0 0 0 0 -0.9619 -0.1868 5.9548 H 0 0 0 0 0 0 -2.3802 0.6123 4.0798 H 0 0 0 0 0 0 0.9497 0.8211 -1.1309 H 0 0 0 0 0 0 -2.6707 0.2905 -1.6789 H 0 0 0 0 0 0 -3.7187 0.6842 -0.3175 H 0 0 0 0 0 0 -2.3331 1.6926 -0.6685 H 0 0 0 0 0 0 -1.9917 -2.2483 1.0964 H 0 0 0 0 0 0 -3.5232 -1.5065 0.7094 H 0 0 0 0 0 0 -2.4965 -2.1173 -0.5820 H 0 0 0 0 0 0 1.7168 -2.3285 -1.5834 H 0 0 0 0 0 0 3.2364 -1.8945 1.4864 H 0 0 0 0 0 0 4.8551 -1.6410 0.8448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 3 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00011142 > 5_R_4_15_7_6 > 15_S_17_14_5_16 > -67.9124 > 8.39397e-05 > 1 > 5_R_4_15_7_6 > 15_S_17_14_5_16 > 5_R_4_15_7_6 > 15_S_17_14_5_16 > ZINC00011142-14 $$$$ ZINC00011837 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.1982 -2.2706 0.6981 C 0 0 0 0 0 0 -4.0664 -0.8606 0.6293 O 0 0 0 0 0 0 -2.7871 -0.4488 0.1627 C 0 0 0 0 0 0 -2.6770 1.0670 0.0516 C 0 0 0 0 0 0 -3.7377 1.9064 -0.0062 C 0 0 0 0 0 0 -3.5939 3.2843 -0.0964 N 0 0 0 0 0 0 -2.3055 3.8498 -0.1415 C 0 0 0 0 0 0 -2.1482 5.0645 -0.2207 O 0 0 0 0 0 0 -1.2399 2.9963 -0.0800 N 0 0 0 0 0 0 -1.3636 1.6908 0.0100 C 0 0 0 0 0 0 -0.2171 0.9960 0.0552 N 0 0 0 0 0 0 -4.7755 4.2238 -0.1801 C 0 0 2 0 0 0 -4.5391 4.9236 -0.9857 H 0 0 0 0 0 0 -5.0227 4.8956 1.1756 C 0 0 0 0 0 0 -6.0603 3.9809 1.7866 C 0 0 2 0 0 0 -5.5766 3.0928 2.1976 H 0 0 0 0 0 0 -6.8972 3.6148 0.5556 C 0 0 1 0 0 0 -7.5630 4.4443 0.3085 H 0 0 0 0 0 0 -5.9243 3.4838 -0.4821 O 0 0 0 0 0 0 -7.6882 2.3056 0.7117 C 0 0 0 0 0 0 -8.6476 2.1838 -0.3223 O 0 0 0 0 0 0 -6.8049 4.6487 2.7899 O 0 0 0 0 0 0 -3.4686 -2.7037 1.3837 H 0 0 0 0 0 0 -5.1933 -2.5284 1.0610 H 0 0 0 0 0 0 -4.0709 -2.7281 -0.2840 H 0 0 0 0 0 0 -2.5874 -0.8788 -0.8199 H 0 0 0 0 0 0 -2.0242 -0.8185 0.8493 H 0 0 0 0 0 0 -4.7230 1.4692 0.0154 H 0 0 0 0 0 0 -0.2002 -0.0082 0.1175 H 0 0 0 0 0 0 0.6406 1.5268 0.0123 H 0 0 0 0 0 0 -4.1104 5.0006 1.7633 H 0 0 0 0 0 0 -5.4352 5.8878 0.9874 H 0 0 0 0 0 0 -7.0246 1.4408 0.7201 H 0 0 0 0 0 0 -8.2197 2.3136 1.6644 H 0 0 0 0 0 0 -9.1108 1.3671 -0.2174 H 0 0 0 0 0 0 -6.2205 4.9044 3.4887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00011837 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 14.8802 > 0.000157025 > 1 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00011837-15 $$$$ ZINC00011970 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.7737 0.1712 -1.2909 C 0 0 0 0 0 0 2.3014 0.6335 -1.2527 C 0 0 0 0 0 0 2.1717 2.1723 -1.0599 C 0 0 1 0 0 0 2.5006 2.6655 -1.9749 H 0 0 0 0 0 0 0.7665 2.6871 -0.6354 C 0 0 2 0 0 0 0.8955 3.3575 0.2154 H 0 0 0 0 0 0 -0.1171 1.5769 -0.0664 C 0 0 0 0 0 0 -1.4539 1.8540 0.3004 C 0 0 0 0 0 0 -2.2765 0.8592 0.8759 C 0 0 0 0 0 0 -1.7293 -0.4229 1.1069 C 0 0 0 0 0 0 -0.3925 -0.7016 0.7645 C 0 0 0 0 0 0 0.4135 0.2867 0.1698 C 0 0 0 0 0 0 1.7094 -0.0429 -0.1469 O 0 0 0 0 0 0 -3.6770 1.1591 1.2389 N 0 3 0 0 0 0 -4.3585 0.2565 1.7149 O 0 0 0 0 0 0 -4.0907 2.3006 1.0586 O 0 5 0 0 0 0 0.1715 3.5315 -1.6933 N 0 0 0 0 0 0 0.3775 4.9837 -1.6557 C 0 0 2 0 0 0 0.1725 5.3431 -0.6458 H 0 0 0 0 0 0 -0.6810 5.5750 -2.6047 C 0 0 0 0 0 0 -1.1909 4.3942 -3.4292 C 0 0 0 0 0 0 -0.7073 3.1871 -2.6495 C 0 0 0 0 0 0 -1.1282 2.0584 -2.8871 O 0 0 0 0 0 0 1.8194 5.3895 -2.0278 C 0 0 0 0 0 0 2.1258 4.9754 -3.3456 O 0 0 0 0 0 0 3.0886 2.5645 -0.0543 O 0 0 0 0 0 0 1.6305 0.1450 -2.5523 C 0 0 0 0 0 0 3.8462 -0.8994 -1.4834 H 0 0 0 0 0 0 4.3272 0.6873 -2.0759 H 0 0 0 0 0 0 4.2900 0.3520 -0.3484 H 0 0 0 0 0 0 -1.8580 2.8415 0.1332 H 0 0 0 0 0 0 -2.3362 -1.1988 1.5506 H 0 0 0 0 0 0 0.0158 -1.6851 0.9462 H 0 0 0 0 0 0 -0.2792 6.3657 -3.2396 H 0 0 0 0 0 0 -1.5027 6.0054 -2.0308 H 0 0 0 0 0 0 -0.7371 4.3757 -4.4204 H 0 0 0 0 0 0 -2.2757 4.3926 -3.5361 H 0 0 0 0 0 0 1.9274 6.4735 -1.9665 H 0 0 0 0 0 0 2.5422 4.9708 -1.3264 H 0 0 0 0 0 0 3.0155 5.2289 -3.5476 H 0 0 0 0 0 0 3.0077 1.9233 0.6397 H 0 0 0 0 0 0 0.5545 0.2967 -2.5456 H 0 0 0 0 0 0 2.0291 0.6629 -3.4248 H 0 0 0 0 0 0 1.7873 -0.9234 -2.7005 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 13 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 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 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC00011970 > 3_R_26_2_5_4 > 5_S_17_3_7_6 > 18_R_17_24_20_19 > 7.85347 > 5.69729e-05 > 1 > 3_R_26_2_5_4 > 5_S_17_3_7_6 > 18_R_17_24_20_19 > 3_R_26_2_5_4 > 5_S_17_3_7_6 > 18_R_17_24_20_19 > ZINC00011970-16 $$$$ ZINC00014007 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 3.3601 2.9037 1.9721 C 0 0 0 0 0 0 3.4234 1.4302 1.5314 C 0 0 0 0 0 0 3.9622 0.5494 2.6684 C 0 0 0 0 0 0 1.6210 1.4057 -0.2255 C 0 0 0 0 0 0 0.1505 0.9941 -0.3902 C 0 0 2 0 0 0 0.0763 -0.0847 -0.5455 H 0 0 0 0 0 0 -0.5621 1.7267 -1.5361 C 0 0 0 0 0 0 -1.8185 1.0893 -1.7007 O 0 0 0 0 0 0 -2.6302 1.5056 -2.7335 C 0 0 0 0 0 0 -2.3440 2.6054 -3.5804 C 0 0 0 0 0 0 -3.2292 2.9546 -4.6182 C 0 0 0 0 0 0 -4.4135 2.2180 -4.8247 C 0 0 0 0 0 0 -4.7035 1.1242 -3.9833 C 0 0 0 0 0 0 -3.8177 0.7768 -2.9454 C 0 0 0 0 0 0 -5.3609 2.5936 -5.9591 C 0 0 0 0 0 0 -6.2340 3.8096 -5.6254 C 0 0 0 0 0 0 -6.5809 4.5871 -6.5038 O 0 0 0 0 0 0 -6.6151 3.9952 -4.3659 N 0 0 0 0 0 0 -0.4835 1.3364 0.8289 O 0 0 0 0 0 0 4.3353 3.2441 2.3251 H 0 0 0 0 0 0 3.0763 3.5727 1.1596 H 0 0 0 0 0 0 2.6538 3.0541 2.7903 H 0 0 0 0 0 0 4.1185 1.3451 0.6934 H 0 0 0 0 0 0 4.0606 -0.4936 2.3634 H 0 0 0 0 0 0 4.9538 0.8811 2.9822 H 0 0 0 0 0 0 3.3193 0.5812 3.5499 H 0 0 0 0 0 0 2.2348 1.0005 -1.0318 H 0 0 0 0 0 0 1.6967 2.4925 -0.2782 H 0 0 0 0 0 0 -0.6784 2.7893 -1.3139 H 0 0 0 0 0 0 0.0200 1.6298 -2.4546 H 0 0 0 0 0 0 -1.4533 3.2024 -3.4627 H 0 0 0 0 0 0 -2.9981 3.7943 -5.2596 H 0 0 0 0 0 0 -5.6025 0.5425 -4.1335 H 0 0 0 0 0 0 -4.0504 -0.0662 -2.3111 H 0 0 0 0 0 0 -4.7803 2.8110 -6.8568 H 0 0 0 0 0 0 -6.0097 1.7534 -6.2082 H 0 0 0 0 0 0 -6.2952 3.3632 -3.6496 H 0 0 0 0 0 0 -7.1997 4.7897 -4.1596 H 0 0 0 0 0 0 -1.4257 1.2772 0.6830 H 0 0 0 0 0 0 2.1003 0.9320 1.0910 N 0 3 0 0 0 0 1.3647 1.2135 1.7339 H 0 0 0 0 0 0 2.1031 -0.0768 1.0744 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 40 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 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 1 40 1 M END > ZINC00014007 > 5_R_19_7_4_6 > -1.9842 > 9.11542e-05 > 1 > 5_R_19_7_4_6 > 5_R_19_7_4_6 > ZINC00014007-17 $$$$ ZINC00015911 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.0873 3.7627 -0.1853 C 0 0 0 0 0 0 -1.2073 2.3605 -0.2370 C 0 0 0 0 0 0 -0.0618 1.5413 -0.0882 C 0 0 0 0 0 0 1.1955 2.1486 0.1181 C 0 0 0 0 0 0 1.3125 3.5497 0.1671 C 0 0 0 0 0 0 0.1717 4.3602 0.0170 C 0 0 0 0 0 0 0.3010 5.8700 0.1033 C 0 0 0 0 0 0 0.3510 6.3597 1.5612 C 0 0 0 0 0 0 0.5427 7.8718 1.6657 C 0 0 0 0 0 0 0.5663 8.5419 0.6101 O 0 0 0 0 0 0 -0.0976 0.1212 -0.0842 N 0 0 0 0 0 0 -1.0618 -0.7102 -0.5116 C 0 0 0 0 0 0 -2.1101 -0.3635 -1.0512 O 0 0 0 0 0 0 -0.7966 -2.2117 -0.3236 C 0 0 0 0 0 0 -0.8630 -2.9401 -1.6847 C 0 0 0 0 0 0 -0.7366 -4.4647 -1.5367 C 0 0 0 0 0 0 -1.8183 -5.0200 -0.5852 C 0 0 0 0 0 0 -1.6876 -4.3356 0.7885 C 0 0 0 0 0 0 -1.8249 -2.8096 0.6611 C 0 0 0 0 0 0 -1.7576 -6.5523 -0.4556 C 0 0 0 0 0 0 -1.9658 4.3837 -0.2864 H 0 0 0 0 0 0 -2.1927 1.9431 -0.3739 H 0 0 0 0 0 0 2.0863 1.5528 0.2463 H 0 0 0 0 0 0 2.2753 4.0113 0.3350 H 0 0 0 0 0 0 1.2029 6.1847 -0.4241 H 0 0 0 0 0 0 -0.5318 6.3453 -0.4171 H 0 0 0 0 0 0 -0.5677 6.0971 2.0839 H 0 0 0 0 0 0 1.1730 5.8848 2.0950 H 0 0 0 0 0 0 0.7329 -0.3153 0.2779 H 0 0 0 0 0 0 0.2024 -2.3474 0.0936 H 0 0 0 0 0 0 -1.8035 -2.7033 -2.1871 H 0 0 0 0 0 0 -0.0748 -2.5636 -2.3394 H 0 0 0 0 0 0 0.2592 -4.7069 -1.1604 H 0 0 0 0 0 0 -0.8110 -4.9117 -2.5279 H 0 0 0 0 0 0 -2.7986 -4.7472 -0.9829 H 0 0 0 0 0 0 -0.7262 -4.5770 1.2454 H 0 0 0 0 0 0 -2.4539 -4.7022 1.4736 H 0 0 0 0 0 0 -1.7075 -2.3454 1.6422 H 0 0 0 0 0 0 -2.8379 -2.5618 0.3362 H 0 0 0 0 0 0 -0.7610 -6.8714 -0.1443 H 0 0 0 0 0 0 -2.4509 -6.8891 0.3177 H 0 0 0 0 0 0 -2.0847 -8.2166 -1.6137 H 0 0 0 0 0 0 -3.0563 -6.9385 -1.9910 H 0 0 0 0 0 0 0.6671 8.3291 2.8207 O 0 5 0 0 0 0 -2.1212 -7.2130 -1.7231 N 0 3 0 0 0 0 -1.4755 -6.9301 -2.4466 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 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 44 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 19 1 0 0 0 14 15 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 17 18 1 0 0 0 17 20 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 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 45 1 0 0 0 42 45 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 M CHG 2 44 -1 45 1 M END > ZINC00015911 > -10.1592 > 6.81198e-05 > 1 > ZINC00015911-18 $$$$ ZINC00016502 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -0.5763 7.6311 -2.7678 C 0 0 0 0 0 0 -2.0157 7.2771 -3.1966 C 0 0 0 0 0 0 -2.2178 7.4994 -4.7073 C 0 0 0 0 0 0 -2.3818 5.8252 -2.8380 C 0 0 0 0 0 0 -3.4875 5.6132 -2.3433 O 0 0 0 0 0 0 -1.4825 4.8595 -3.0647 N 0 0 0 0 0 0 -1.6886 3.4394 -2.7815 C 0 0 0 0 0 0 -0.8928 2.9710 -1.5445 C 0 0 0 0 0 0 -1.0479 1.4496 -1.3426 C 0 0 0 0 0 0 -0.2648 0.9497 -0.1165 C 0 0 0 0 0 0 -0.6861 1.6906 1.1624 C 0 0 0 0 0 0 -0.5179 3.2109 0.9710 C 0 0 0 0 0 0 -1.2976 3.7181 -0.2538 C 0 0 0 0 0 0 0.1539 1.2319 2.2163 O 0 0 0 0 0 0 -0.3308 1.4171 3.5499 N 0 3 0 0 0 0 -1.4089 1.9546 3.6769 O 0 0 0 0 0 0 0.4266 1.0104 4.3980 O 0 5 0 0 0 0 0.1641 7.0969 -3.3659 H 0 0 0 0 0 0 -0.3674 8.6948 -2.8918 H 0 0 0 0 0 0 -0.3861 7.3778 -1.7227 H 0 0 0 0 0 0 -3.2225 7.2205 -5.0323 H 0 0 0 0 0 0 -2.0555 8.5399 -4.9920 H 0 0 0 0 0 0 -1.5195 6.8979 -5.2926 H 0 0 0 0 0 0 -0.5967 5.1034 -3.4844 H 0 0 0 0 0 0 -1.3663 2.8752 -3.6582 H 0 0 0 0 0 0 -2.7490 3.2081 -2.6560 H 0 0 0 0 0 0 0.1645 3.1694 -1.7308 H 0 0 0 0 0 0 -0.7041 0.9157 -2.2297 H 0 0 0 0 0 0 -2.1026 1.1957 -1.2237 H 0 0 0 0 0 0 -0.4199 -0.1225 0.0122 H 0 0 0 0 0 0 0.8049 1.0845 -0.2827 H 0 0 0 0 0 0 -1.7319 1.4452 1.3584 H 0 0 0 0 0 0 0.5412 3.4444 0.8543 H 0 0 0 0 0 0 -0.8504 3.7442 1.8618 H 0 0 0 0 0 0 -1.1223 4.7879 -0.3582 H 0 0 0 0 0 0 -2.3680 3.5966 -0.0784 H 0 0 0 0 0 0 -2.7717 8.0397 -1.4593 H 0 0 0 0 0 0 -3.0101 9.0604 -2.7574 H 0 0 0 0 0 0 -2.9790 8.1037 -2.4446 N 0 3 0 0 0 0 -3.8730 7.6393 -2.5706 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 39 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 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 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 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 37 39 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 M CHG 3 15 1 17 -1 39 1 M END > ZINC00016502 > -14.0517 > 9.04845e-05 > 1 > ZINC00016502-19 $$$$ ZINC00016618 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.5325 8.4921 -0.8135 C 0 0 0 0 0 0 3.7467 7.6800 0.4533 C 0 0 0 0 0 0 3.5770 8.1701 1.5679 O 0 0 0 0 0 0 4.1285 6.4260 0.1989 O 0 0 0 0 0 0 4.3563 5.5418 1.2853 C 0 0 0 0 0 0 4.6379 4.1366 0.7365 C 0 0 1 0 0 0 5.3601 4.2024 -0.0798 H 0 0 0 0 0 0 5.1612 3.1088 1.7579 C 0 0 2 0 0 0 6.2518 3.0799 1.7184 H 0 0 0 0 0 0 4.5354 1.7829 1.3183 C 0 0 1 0 0 0 3.8904 1.3671 2.0950 H 0 0 0 0 0 0 3.6795 2.1840 0.0988 C 0 0 2 0 0 0 4.1420 1.9680 -0.8686 H 0 0 0 0 0 0 3.4515 3.5493 0.2224 O 0 0 0 0 0 0 2.3592 1.4572 0.1086 N 0 0 0 0 0 0 1.1473 2.1003 0.3194 C 0 0 0 0 0 0 -0.0275 1.4318 0.3120 C 0 0 0 0 0 0 0.0392 0.0084 0.0713 C 0 0 0 0 0 0 1.1913 -0.5924 -0.1278 N 0 0 0 0 0 0 2.3865 0.0690 -0.1244 C 0 0 0 0 0 0 3.4504 -0.5208 -0.3043 O 0 0 0 0 0 0 -1.0636 -0.7483 0.0431 N 0 0 0 0 0 0 5.5490 0.8627 0.9773 O 0 0 0 0 0 0 4.7867 3.4058 3.0924 O 0 0 0 0 0 0 2.7980 8.0045 -1.4538 H 0 0 0 0 0 0 3.1710 9.4899 -0.5656 H 0 0 0 0 0 0 4.4688 8.5871 -1.3624 H 0 0 0 0 0 0 3.4971 5.5228 1.9577 H 0 0 0 0 0 0 5.2132 5.8983 1.8585 H 0 0 0 0 0 0 1.1130 3.1646 0.5003 H 0 0 0 0 0 0 -0.9490 1.9693 0.4818 H 0 0 0 0 0 0 -1.9797 -0.3553 0.1867 H 0 0 0 0 0 0 -0.9453 -1.7352 -0.1324 H 0 0 0 0 0 0 5.0980 0.1243 0.5665 H 0 0 0 0 0 0 5.1355 2.7222 3.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00016618 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_S_23_12_8_11 > 12_S_14_15_10_13 > -22.457 > 0.000149658 > 1 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_S_23_12_8_11 > 12_S_14_15_10_13 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_S_23_12_8_11 > 12_S_14_15_10_13 > ZINC00016618-20 $$$$ ZINC00016776 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -0.2225 -0.5309 -2.3171 C 0 0 0 0 0 0 0.7819 -0.4548 -1.1577 C 0 0 0 0 0 0 0.1557 -0.0687 0.2010 C 0 0 2 0 0 0 -0.7108 -0.7150 0.3420 H 0 0 0 0 0 0 -0.3571 1.3883 0.1975 C 0 0 0 0 0 0 1.1205 -0.3685 1.3871 C 0 0 1 0 0 0 1.4038 -1.4216 1.3572 H 0 0 0 0 0 0 2.4341 0.4331 1.4511 C 0 0 0 0 0 0 2.4811 1.3662 2.2930 O 0 0 0 0 0 0 0.4822 -0.1159 2.6635 N 0 0 0 0 0 0 -0.3840 -0.8635 3.3414 C 0 0 0 0 0 0 -0.8692 -1.8927 2.8649 O 0 0 0 0 0 0 -0.8083 -0.4023 4.7663 C 0 0 0 0 0 0 -0.0820 0.8946 5.2200 C 0 0 0 0 0 0 1.3023 0.4753 5.7362 C 0 0 0 0 0 0 1.1841 -1.0124 6.0891 C 0 0 0 0 0 0 -0.2801 -1.3938 5.8301 C 0 0 0 0 0 0 -2.3590 -0.1927 4.7854 C 0 0 0 0 0 0 -3.2279 -1.4164 5.1135 C 0 0 0 0 0 0 -4.1071 -1.3250 5.9709 O 0 0 0 0 0 0 -3.0406 -2.5169 4.3740 N 0 0 0 0 0 0 -4.2087 -3.2701 4.0872 O 0 0 0 0 0 0 0.2685 -0.8833 -3.2241 H 0 0 0 0 0 0 -1.0353 -1.2203 -2.0888 H 0 0 0 0 0 0 -0.6550 0.4441 -2.5385 H 0 0 0 0 0 0 1.5835 0.2428 -1.4069 H 0 0 0 0 0 0 1.2651 -1.4276 -1.0582 H 0 0 0 0 0 0 0.4609 2.0901 0.0291 H 0 0 0 0 0 0 -1.1053 1.5535 -0.5756 H 0 0 0 0 0 0 -0.8180 1.6500 1.1495 H 0 0 0 0 0 0 0.9680 0.6738 3.0914 H 0 0 0 0 0 0 -0.0183 1.6635 4.4477 H 0 0 0 0 0 0 -0.6204 1.3528 6.0499 H 0 0 0 0 0 0 1.6055 1.0776 6.5929 H 0 0 0 0 0 0 2.0599 0.6169 4.9619 H 0 0 0 0 0 0 1.4809 -1.2177 7.1180 H 0 0 0 0 0 0 1.8422 -1.5913 5.4384 H 0 0 0 0 0 0 -0.8456 -1.2814 6.7563 H 0 0 0 0 0 0 -0.3684 -2.4380 5.5255 H 0 0 0 0 0 0 -2.6203 0.5681 5.5204 H 0 0 0 0 0 0 -2.6999 0.2131 3.8317 H 0 0 0 0 0 0 -2.4009 -2.4990 3.5763 H 0 0 0 0 0 0 -3.8707 -4.0639 3.7028 H 0 0 0 0 0 0 3.3697 0.0808 0.7044 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 18 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 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC00016776 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > -3.38026 > 6.7759e-05 > 1 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > ZINC00016776-21 $$$$ ZINC00017089 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.3136 -3.7120 4.1511 C 0 0 0 0 0 0 -1.8779 -3.2228 3.9530 C 0 0 0 0 0 0 -1.3858 -2.5335 4.8447 O 0 0 0 0 0 0 -1.2084 -3.5511 2.8202 N 0 0 0 0 0 0 -1.8191 -4.3744 1.7570 C 0 0 0 0 0 0 -0.8564 -5.0688 0.7928 C 0 0 0 0 0 0 -0.8657 -6.4802 0.7230 C 0 0 0 0 0 0 -0.0285 -7.1507 -0.1836 C 0 0 0 0 0 0 0.8381 -6.4216 -1.0110 C 0 0 0 0 0 0 0.8458 -5.0175 -0.9567 C 0 0 0 0 0 0 0.0048 -4.3226 -0.0573 C 0 0 0 0 0 0 0.0632 -2.8490 0.0022 C 0 0 0 0 0 0 0.0614 -2.0820 -1.1853 C 0 0 0 0 0 0 0.1145 -0.6780 -1.1312 C 0 0 0 0 0 0 0.1934 -0.0224 0.1076 C 0 0 0 0 0 0 0.1854 -0.7673 1.2990 C 0 0 0 0 0 0 0.1257 -2.1767 1.2480 C 0 0 0 0 0 0 0.1169 -2.9759 2.5417 C 0 0 0 0 0 0 0.3050 1.3354 0.1317 O 0 0 0 0 0 0 0.0569 0.0696 -2.2693 O 0 0 0 0 0 0 1.6877 -7.0960 -1.8370 O 0 0 0 0 0 0 -0.0672 -8.5075 -0.2984 O 0 0 0 0 0 0 -3.3357 -4.7898 4.3100 H 0 0 0 0 0 0 -3.7519 -3.2387 5.0302 H 0 0 0 0 0 0 -3.9386 -3.4590 3.2949 H 0 0 0 0 0 0 -2.4551 -5.1460 2.1906 H 0 0 0 0 0 0 -2.4807 -3.7359 1.1693 H 0 0 0 0 0 0 -1.5277 -7.0588 1.3504 H 0 0 0 0 0 0 1.5243 -4.4700 -1.5946 H 0 0 0 0 0 0 -0.0016 -2.5716 -2.1460 H 0 0 0 0 0 0 0.2364 -0.2555 2.2494 H 0 0 0 0 0 0 0.8524 -3.7793 2.4850 H 0 0 0 0 0 0 0.4808 -2.3350 3.3465 H 0 0 0 0 0 0 0.8697 1.6331 -0.5665 H 0 0 0 0 0 0 -0.3938 0.8842 -2.0996 H 0 0 0 0 0 0 2.0143 -7.8758 -1.4123 H 0 0 0 0 0 0 0.0989 -8.7633 -1.1943 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 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00017089 > -20.2039 > 7.86232e-05 > 1 > ZINC00017089-22 $$$$ ZINC00017512 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.6959 -4.4371 1.5023 C 0 0 0 0 0 0 0.4290 -3.4132 1.4962 C 0 0 0 0 0 0 1.5682 -3.7431 1.1794 O 0 0 0 0 0 0 0.1118 -2.1610 1.8402 N 0 0 0 0 0 0 1.0631 -1.0563 1.8400 C 0 0 0 0 0 0 1.3163 -0.5523 0.4074 C 0 0 2 0 0 0 1.6490 -1.3670 -0.2371 H 0 0 0 0 0 0 2.2960 0.6173 0.3373 C 0 0 0 0 0 0 1.4434 1.7569 0.0619 N 0 0 0 0 0 0 0.1523 1.3423 -0.2505 C 0 0 0 0 0 0 -0.8147 2.0098 -0.6061 O 0 0 0 0 0 0 0.1224 0.0154 -0.1011 O 0 0 0 0 0 0 1.9378 3.1025 0.0451 C 0 0 0 0 0 0 1.0805 4.2256 0.1369 C 0 0 0 0 0 0 1.5954 5.5360 0.1296 C 0 0 0 0 0 0 2.9889 5.7677 0.0290 C 0 0 0 0 0 0 3.8449 4.6473 -0.0382 C 0 0 0 0 0 0 3.3310 3.3359 -0.0308 C 0 0 0 0 0 0 5.2799 4.8955 -0.0922 C 0 0 0 0 0 0 5.7723 6.1446 -0.0443 C 0 0 0 0 0 0 4.9104 7.3203 0.0497 C 0 0 0 0 0 0 5.3863 8.4489 0.1731 O 0 0 0 0 0 0 3.5612 7.0945 0.0103 N 0 0 0 0 0 0 2.6718 8.2711 -0.0146 C 0 0 0 0 0 0 2.2885 8.7129 1.4060 C 0 0 0 0 0 0 1.2254 9.6397 1.3344 O 0 0 0 0 0 0 -1.4774 -4.1512 0.7983 H 0 0 0 0 0 0 -0.3174 -5.4171 1.2101 H 0 0 0 0 0 0 -1.1308 -4.5237 2.4979 H 0 0 0 0 0 0 -0.8514 -1.9481 2.0495 H 0 0 0 0 0 0 2.0010 -1.3811 2.2952 H 0 0 0 0 0 0 0.6752 -0.2532 2.4676 H 0 0 0 0 0 0 2.8638 0.7446 1.2599 H 0 0 0 0 0 0 2.9946 0.4702 -0.4874 H 0 0 0 0 0 0 0.0107 4.1121 0.2268 H 0 0 0 0 0 0 0.8854 6.3444 0.2144 H 0 0 0 0 0 0 4.0264 2.5128 -0.0894 H 0 0 0 0 0 0 5.9453 4.0479 -0.1683 H 0 0 0 0 0 0 6.8404 6.2972 -0.0817 H 0 0 0 0 0 0 3.1327 9.1099 -0.5405 H 0 0 0 0 0 0 1.7865 8.0640 -0.6136 H 0 0 0 0 0 0 1.9690 7.8609 2.0080 H 0 0 0 0 0 0 3.1442 9.1658 1.9098 H 0 0 0 0 0 0 1.0567 9.9842 2.1995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 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 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00017512 > 6_R_12_8_5_7 > 3.70142 > 9.35888e-05 > 1 > 6_R_12_8_5_7 > 6_R_12_8_5_7 > ZINC00017512-23 $$$$ ZINC00022074 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.6378 5.2295 -7.0643 C 0 0 0 0 0 0 -1.2387 5.0028 -6.9937 O 0 0 0 0 0 0 -0.6415 4.9484 -5.7510 C 0 0 0 0 0 0 -1.3517 5.0949 -4.5336 C 0 0 0 0 0 0 -0.6803 5.0272 -3.2992 C 0 0 0 0 0 0 0.7121 4.7990 -3.2598 C 0 0 0 0 0 0 1.4225 4.6701 -4.4705 C 0 0 0 0 0 0 0.7572 4.7430 -5.7194 C 0 0 0 0 0 0 1.3943 4.6140 -6.9374 O 0 0 0 0 0 0 2.8147 4.6427 -6.9969 C 0 0 0 0 0 0 3.3985 6.0360 -6.7382 C 0 0 0 0 0 0 4.7537 6.0425 -7.4566 C 0 0 0 0 0 0 4.6849 4.9296 -8.5148 C 0 0 0 0 0 0 3.2715 4.3442 -8.4231 C 0 0 0 0 0 0 1.4500 4.7337 -1.9561 C 0 0 0 0 0 0 2.6151 5.1106 -1.8556 O 0 0 0 0 0 0 0.7813 4.1768 -0.9456 N 0 0 0 0 0 0 1.2161 4.1591 0.4441 C 0 0 2 0 0 0 1.6302 5.1456 0.6646 H 0 0 0 0 0 0 2.3536 3.1306 0.6660 C 0 0 0 0 0 0 1.8976 1.7982 0.5014 O 0 0 0 0 0 0 -0.0328 4.0504 1.3334 C 0 0 0 0 0 0 -0.9853 4.8017 1.1188 O 0 0 0 0 0 0 -0.0528 3.0724 2.2516 N 0 0 0 0 0 0 -1.3473 2.5749 2.5600 O 0 0 0 0 0 0 -3.1964 4.4329 -6.5711 H 0 0 0 0 0 0 -2.9088 6.1901 -6.6244 H 0 0 0 0 0 0 -2.9453 5.2481 -8.1098 H 0 0 0 0 0 0 -2.4166 5.2675 -4.5196 H 0 0 0 0 0 0 -1.2452 5.1641 -2.3876 H 0 0 0 0 0 0 2.4881 4.5118 -4.4125 H 0 0 0 0 0 0 3.2631 3.8979 -6.3379 H 0 0 0 0 0 0 2.7469 6.7875 -7.1866 H 0 0 0 0 0 0 3.4872 6.2739 -5.6782 H 0 0 0 0 0 0 5.5581 5.8338 -6.7499 H 0 0 0 0 0 0 4.9576 7.0167 -7.9026 H 0 0 0 0 0 0 5.4233 4.1594 -8.2878 H 0 0 0 0 0 0 4.8996 5.3013 -9.5174 H 0 0 0 0 0 0 3.2360 3.2805 -8.6598 H 0 0 0 0 0 0 2.6180 4.8592 -9.1290 H 0 0 0 0 0 0 -0.1854 3.9302 -1.0984 H 0 0 0 0 0 0 2.7508 3.2377 1.6767 H 0 0 0 0 0 0 3.1944 3.3145 -0.0046 H 0 0 0 0 0 0 1.7648 1.6460 -0.4262 H 0 0 0 0 0 0 0.6029 2.3031 2.1394 H 0 0 0 0 0 0 -1.2173 2.0462 3.3327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 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 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00022074 > 18_R_17_22_20_19 > 16.5864 > 6.22432e-05 > 1 > 18_R_17_22_20_19 > 18_R_17_22_20_19 > ZINC00022074-24 $$$$ ZINC00022075 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -5.8171 -2.5754 -0.5956 C 0 0 0 0 0 0 -5.8402 -1.1637 -0.4534 O 0 0 0 0 0 0 -4.6455 -0.5011 -0.2593 C 0 0 0 0 0 0 -3.3898 -1.1544 -0.1922 C 0 0 0 0 0 0 -2.2080 -0.4175 0.0076 C 0 0 0 0 0 0 -2.2595 0.9877 0.1314 C 0 0 0 0 0 0 -3.5096 1.6369 0.0804 C 0 0 0 0 0 0 -4.7067 0.9041 -0.1137 C 0 0 0 0 0 0 -5.9589 1.4819 -0.1818 O 0 0 0 0 0 0 -6.1244 2.8498 0.1689 C 0 0 0 0 0 0 -6.0043 3.1016 1.6759 C 0 0 0 0 0 0 -6.8195 4.3745 1.9361 C 0 0 0 0 0 0 -7.7919 4.5117 0.7535 C 0 0 0 0 0 0 -7.5571 3.2839 -0.1331 C 0 0 0 0 0 0 -1.0140 1.7918 0.3601 C 0 0 0 0 0 0 -1.0301 2.8244 1.0270 O 0 0 0 0 0 0 0.0827 1.3371 -0.2480 N 0 0 0 0 0 0 1.4304 1.8488 -0.0455 C 0 0 0 0 0 0 2.3338 0.6952 0.3879 C 0 0 0 0 0 0 2.0953 -0.4435 -0.0190 O 0 0 0 0 0 0 3.3368 0.9918 1.2281 N 0 0 0 0 0 0 3.7693 -0.0837 2.0489 O 0 0 0 0 0 0 -5.4210 -3.0596 0.2979 H 0 0 0 0 0 0 -6.8347 -2.9373 -0.7421 H 0 0 0 0 0 0 -5.2314 -2.8793 -1.4641 H 0 0 0 0 0 0 -3.3058 -2.2258 -0.2852 H 0 0 0 0 0 0 -1.2665 -0.9447 0.0749 H 0 0 0 0 0 0 -3.5210 2.7100 0.1918 H 0 0 0 0 0 0 -5.4514 3.4973 -0.3950 H 0 0 0 0 0 0 -6.4528 2.2668 2.2165 H 0 0 0 0 0 0 -4.9721 3.1908 2.0149 H 0 0 0 0 0 0 -6.1615 5.2435 1.9784 H 0 0 0 0 0 0 -7.3442 4.3172 2.8906 H 0 0 0 0 0 0 -7.5680 5.4224 0.1964 H 0 0 0 0 0 0 -8.8305 4.5765 1.0800 H 0 0 0 0 0 0 -7.7178 3.4874 -1.1921 H 0 0 0 0 0 0 -8.2460 2.4887 0.1563 H 0 0 0 0 0 0 0.0227 0.4557 -0.7372 H 0 0 0 0 0 0 1.8014 2.2595 -0.9843 H 0 0 0 0 0 0 1.4573 2.6501 0.6952 H 0 0 0 0 0 0 3.3819 1.8654 1.7333 H 0 0 0 0 0 0 4.5973 0.2028 2.4033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00022075 > 8.78664 > 4.94953e-05 > 1 > ZINC00022075-25 $$$$ ZINC00022727 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -2.3489 -2.4282 -2.8832 C 0 0 0 0 0 0 -1.2946 -1.4215 -3.3172 C 0 0 0 0 0 0 -0.1042 -1.6740 -3.1480 O 0 0 0 0 0 0 -1.7507 -0.2940 -3.8578 N 0 0 0 0 0 0 -1.0323 0.8181 -4.4566 C 0 0 2 0 0 0 -0.2111 0.4437 -5.0691 H 0 0 0 0 0 0 -0.5102 1.8094 -3.3939 C 0 0 0 0 0 0 1.2210 1.4566 -2.9330 S 0 0 0 0 0 0 1.4696 2.6634 -1.5980 C 0 0 0 0 0 0 1.3178 2.0529 -0.1859 C 0 0 2 0 0 0 1.9996 1.2083 -0.0838 H 0 0 0 0 0 0 -0.1105 1.6210 0.2145 C 0 0 2 0 0 0 -0.8179 2.2612 -0.3140 H 0 0 0 0 0 0 -0.2343 1.9131 1.7225 C 0 0 0 0 0 0 0.6753 3.1062 2.0157 C 0 0 0 0 0 0 1.6973 3.0560 0.8978 C 0 0 0 0 0 0 2.7106 3.7514 0.8788 O 0 0 0 0 0 0 -0.4176 0.1494 -0.1268 C 0 0 0 0 0 0 -1.8104 -0.1140 -0.0232 O 0 0 0 0 0 0 -2.3133 -0.7321 1.0511 C 0 0 0 0 0 0 -1.6863 -1.0825 2.0504 O 0 0 0 0 0 0 -3.8103 -0.9660 0.9334 C 0 0 0 0 0 0 -2.0433 1.4656 -5.4152 C 0 0 0 0 0 0 -3.2482 1.1364 -5.2687 O 0 0 0 0 0 0 -3.0318 -1.9723 -2.1670 H 0 0 0 0 0 0 -2.9203 -2.7691 -3.7464 H 0 0 0 0 0 0 -1.8806 -3.2927 -2.4132 H 0 0 0 0 0 0 -2.7352 -0.1637 -4.0972 H 0 0 0 0 0 0 -1.1630 1.8077 -2.5236 H 0 0 0 0 0 0 -0.5326 2.8241 -3.7951 H 0 0 0 0 0 0 0.8022 3.5142 -1.7400 H 0 0 0 0 0 0 2.4830 3.0504 -1.7146 H 0 0 0 0 0 0 0.1067 1.0542 2.3033 H 0 0 0 0 0 0 -1.2680 2.1056 2.0110 H 0 0 0 0 0 0 1.1500 3.0380 2.9943 H 0 0 0 0 0 0 0.1303 4.0477 1.9517 H 0 0 0 0 0 0 -0.1301 -0.0582 -1.1534 H 0 0 0 0 0 0 0.1750 -0.5297 0.4882 H 0 0 0 0 0 0 -4.3018 -0.0767 0.5394 H 0 0 0 0 0 0 -4.0048 -1.7990 0.2587 H 0 0 0 0 0 0 -4.2357 -1.1985 1.9091 H 0 0 0 0 0 0 -1.6142 2.2933 -6.2438 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 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 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC00022727 > 5_S_4_7_23_6 > 10_R_9_16_12_11 > 12_S_18_10_14_13 > -45.3065 > 7.88542e-05 > 1 > 5_S_4_7_23_6 > 10_R_9_16_12_11 > 12_S_18_10_14_13 > 5_S_4_7_23_6 > 10_R_9_16_12_11 > 12_S_18_10_14_13 > ZINC00022727-26 $$$$ ZINC00022728 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.8898 -3.7461 -4.9724 C 0 0 0 0 0 0 0.9095 -2.5830 -4.9741 C 0 0 0 0 0 0 1.1402 -1.5891 -4.2889 O 0 0 0 0 0 0 -0.1637 -2.7226 -5.7484 N 0 0 0 0 0 0 -1.1817 -1.7432 -6.0874 C 0 0 2 0 0 0 -0.7810 -0.7326 -6.0058 H 0 0 0 0 0 0 -2.4485 -1.9093 -5.2210 C 0 0 0 0 0 0 -2.2289 -1.2694 -3.5252 S 0 0 0 0 0 0 -2.1768 0.5262 -3.8181 C 0 0 0 0 0 0 -0.8069 1.1658 -3.4972 C 0 0 2 0 0 0 -0.0349 0.7062 -4.1146 H 0 0 0 0 0 0 -0.3822 1.1381 -2.0085 C 0 0 2 0 0 0 -1.2859 1.1545 -1.3967 H 0 0 0 0 0 0 0.3969 2.4465 -1.7669 C 0 0 0 0 0 0 -0.1695 3.4875 -2.7307 C 0 0 0 0 0 0 -0.8077 2.6561 -3.8250 C 0 0 0 0 0 0 -1.3032 3.1527 -4.8338 O 0 0 0 0 0 0 0.4559 -0.0909 -1.6156 C 0 0 0 0 0 0 0.7602 -0.0421 -0.2342 O 0 0 0 0 0 0 -1.4876 -1.9903 -7.5700 C 0 0 0 0 0 0 -1.1504 -3.1079 -8.0359 O 0 0 0 0 0 0 1.4091 -4.6427 -4.5822 H 0 0 0 0 0 0 2.2368 -3.9466 -5.9861 H 0 0 0 0 0 0 2.7545 -3.5166 -4.3503 H 0 0 0 0 0 0 -0.2135 -3.4603 -6.4506 H 0 0 0 0 0 0 -2.7327 -2.9608 -5.1782 H 0 0 0 0 0 0 -3.2869 -1.3848 -5.6821 H 0 0 0 0 0 0 -2.9582 0.9907 -3.2164 H 0 0 0 0 0 0 -2.4445 0.7192 -4.8586 H 0 0 0 0 0 0 0.3245 2.7659 -0.7270 H 0 0 0 0 0 0 1.4560 2.2997 -1.9839 H 0 0 0 0 0 0 -0.9406 4.0925 -2.2548 H 0 0 0 0 0 0 0.6003 4.1462 -3.1317 H 0 0 0 0 0 0 -0.0763 -1.0185 -1.8216 H 0 0 0 0 0 0 1.3841 -0.1256 -2.1872 H 0 0 0 0 0 0 1.2065 -0.8462 -0.0151 H 0 0 0 0 0 0 -2.0732 -1.0854 -8.1970 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC00022728 > 5_S_4_7_20_6 > 10_R_9_16_12_11 > 12_S_18_10_14_13 > -34.6337 > 8.6484e-05 > 1 > 5_S_4_7_20_6 > 10_R_9_16_12_11 > 12_S_18_10_14_13 > 5_S_4_7_20_6 > 10_R_9_16_12_11 > 12_S_18_10_14_13 > ZINC00022728-27 $$$$ ZINC00023368 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.2262 -5.0578 1.5569 C 0 0 0 0 0 0 2.9839 -4.7704 0.9319 O 0 0 0 0 0 0 2.8247 -3.5417 0.3314 C 0 0 0 0 0 0 1.5798 -3.2924 -0.2829 C 0 0 0 0 0 0 1.3246 -2.0645 -0.9246 C 0 0 0 0 0 0 2.3201 -1.0699 -0.9437 C 0 0 0 0 0 0 3.5731 -1.3063 -0.3469 C 0 0 0 0 0 0 3.8257 -2.5371 0.2921 C 0 0 0 0 0 0 2.0072 0.4963 -1.7656 S 0 0 0 0 0 0 0.9824 0.2953 -2.8010 O 0 0 0 0 0 0 3.2959 1.1148 -2.1056 O 0 0 0 0 0 0 1.2947 1.4849 -0.5440 N 0 0 2 0 0 0 2.1449 1.9326 0.5638 C 0 0 0 0 0 0 1.4069 1.5055 1.8308 C 0 0 1 0 0 0 1.6209 2.1626 2.6754 H 0 0 0 0 0 0 -0.0597 1.5604 1.4312 C 0 0 0 0 0 0 -0.0701 1.1788 -0.0589 C 0 0 1 0 0 0 -0.2266 0.1028 -0.1220 H 0 0 0 0 0 0 -1.2219 1.8462 -0.8315 C 0 0 0 0 0 0 -2.2447 2.1839 -0.2355 O 0 0 0 0 0 0 -1.0717 1.9758 -2.1566 N 0 0 0 0 0 0 -2.2746 1.9137 -2.9097 O 0 0 0 0 0 0 1.7745 0.1814 2.1655 O 0 0 0 0 0 0 4.1908 -6.0605 1.9826 H 0 0 0 0 0 0 5.0482 -5.0333 0.8403 H 0 0 0 0 0 0 4.4337 -4.3617 2.3708 H 0 0 0 0 0 0 0.8148 -4.0551 -0.2622 H 0 0 0 0 0 0 0.3727 -1.8837 -1.4015 H 0 0 0 0 0 0 4.3355 -0.5425 -0.3870 H 0 0 0 0 0 0 4.7955 -2.6879 0.7404 H 0 0 0 0 0 0 3.1574 1.5328 0.4953 H 0 0 0 0 0 0 2.2213 3.0197 0.5142 H 0 0 0 0 0 0 -0.4284 2.5784 1.5711 H 0 0 0 0 0 0 -0.6888 0.9044 2.0341 H 0 0 0 0 0 0 -0.3231 1.4680 -2.6282 H 0 0 0 0 0 0 -2.0160 2.1889 -3.7759 H 0 0 0 0 0 0 2.6497 0.1830 2.5237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00023368 > 14_R_23_13_16_15 > 17_S_12_19_16_18 > -8.61576 > 8.34471e-05 > 1 > 12_R_9_17_13 > 14_R_23_13_16_15 > 17_S_12_19_16_18 > 12_R_9_17_13 > 14_R_23_13_16_15 > 17_S_12_19_16_18 > ZINC00023368-28 $$$$ ZINC00023374 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.3308 1.9972 2.4549 C 0 0 0 0 0 0 2.7939 0.7832 1.6052 C 0 0 0 0 0 0 4.3302 0.7900 1.4504 C 0 0 1 0 0 0 4.6609 -0.1914 1.1033 H 0 0 0 0 0 0 4.5927 1.8027 0.3370 C 0 0 0 0 0 0 3.4484 1.6151 -0.5441 N 0 0 1 0 0 0 2.3713 0.8485 0.1010 C 0 0 2 0 0 0 2.4690 -0.1592 -0.3054 H 0 0 0 0 0 0 0.9246 1.2928 -0.2166 C 0 0 0 0 0 0 0.4865 2.3627 0.2035 O 0 0 0 0 0 0 0.1958 0.4682 -0.9847 N 0 0 0 0 0 0 -1.2089 0.5247 -0.7825 O 0 0 0 0 0 0 3.3417 2.3292 -2.1068 S 0 0 0 0 0 0 4.7248 2.5337 -2.5597 O 0 0 0 0 0 0 2.4129 1.5043 -2.8947 O 0 0 0 0 0 0 2.6115 3.9394 -1.7971 C 0 0 0 0 0 0 1.2919 4.2118 -2.2038 C 0 0 0 0 0 0 0.7268 5.4775 -1.9488 C 0 0 0 0 0 0 1.4852 6.4826 -1.2950 C 0 0 0 0 0 0 2.8114 6.1970 -0.9089 C 0 0 0 0 0 0 3.3770 4.9307 -1.1566 C 0 0 0 0 0 0 1.0137 7.7438 -1.0068 O 0 0 0 0 0 0 -0.3442 8.0342 -1.3043 C 0 0 0 0 0 0 5.0381 1.0872 2.6366 O 0 0 0 0 0 0 2.3049 -0.5097 2.2865 C 0 0 0 0 0 0 1.2525 1.9919 2.6130 H 0 0 0 0 0 0 2.7840 1.9933 3.4462 H 0 0 0 0 0 0 2.5847 2.9463 1.9830 H 0 0 0 0 0 0 5.5280 1.6145 -0.1921 H 0 0 0 0 0 0 4.5998 2.8282 0.7074 H 0 0 0 0 0 0 0.4897 -0.4600 -1.2510 H 0 0 0 0 0 0 -1.5734 0.1070 -1.5481 H 0 0 0 0 0 0 0.7114 3.4416 -2.6895 H 0 0 0 0 0 0 -0.2922 5.6479 -2.2597 H 0 0 0 0 0 0 3.3966 6.9587 -0.4148 H 0 0 0 0 0 0 4.3933 4.7142 -0.8641 H 0 0 0 0 0 0 -0.5383 7.9761 -2.3761 H 0 0 0 0 0 0 -1.0213 7.3610 -0.7765 H 0 0 0 0 0 0 -0.5736 9.0501 -0.9830 H 0 0 0 0 0 0 5.9652 1.0518 2.4566 H 0 0 0 0 0 0 2.6328 -1.4006 1.7508 H 0 0 0 0 0 0 2.6929 -0.5812 3.3035 H 0 0 0 0 0 0 1.2165 -0.5385 2.3465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00023374 > 3_S_24_5_2_4 > 7_S_6_9_2_8 > 0.461573 > 9.04811e-05 > 1 > 3_S_24_5_2_4 > 6_S_13_7_5 > 7_S_6_9_2_8 > 3_S_24_5_2_4 > 6_S_13_7_5 > 7_S_6_9_2_8 > ZINC00023374-29 $$$$ ZINC00023459 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 0.7369 5.6151 -2.3606 C 0 0 0 0 0 0 1.4541 4.3487 -2.8595 C 0 0 0 0 0 0 2.7463 3.9054 -2.1064 C 0 0 0 0 0 0 3.8353 4.9951 -2.2501 C 0 0 0 0 0 0 3.2827 2.6580 -2.8472 C 0 0 0 0 0 0 2.5519 3.5444 -0.5888 C 0 0 2 0 0 0 3.5084 3.1518 -0.2402 H 0 0 0 0 0 0 1.4876 2.4712 -0.2931 C 0 0 0 0 0 0 0.2962 2.7616 -0.4000 O 0 0 0 0 0 0 1.9181 1.2623 0.0964 N 0 0 0 0 0 0 1.0866 0.1781 -0.2901 O 0 0 0 0 0 0 2.2636 4.7342 0.2074 N 0 0 2 0 0 0 2.9560 4.8372 1.7648 S 0 0 0 0 0 0 2.2239 5.8843 2.4874 O 0 0 0 0 0 0 3.0552 3.4673 2.2916 O 0 0 0 0 0 0 4.6074 5.4296 1.4059 C 0 0 0 0 0 0 5.7294 4.6408 1.7217 C 0 0 0 0 0 0 7.0224 5.1060 1.4065 C 0 0 0 0 0 0 7.1967 6.3625 0.7706 C 0 0 0 0 0 0 6.0595 7.1380 0.4618 C 0 0 0 0 0 0 4.7663 6.6775 0.7780 C 0 0 0 0 0 0 8.4195 6.8915 0.4236 O 0 0 0 0 0 0 9.5888 6.1578 0.7574 C 0 0 0 0 0 0 1.4020 6.4761 -2.3105 H 0 0 0 0 0 0 -0.0789 5.8763 -3.0348 H 0 0 0 0 0 0 0.2915 5.4669 -1.3779 H 0 0 0 0 0 0 1.7043 4.5136 -3.9084 H 0 0 0 0 0 0 0.7308 3.5321 -2.8735 H 0 0 0 0 0 0 4.7751 4.6848 -1.7924 H 0 0 0 0 0 0 4.0408 5.2196 -3.2972 H 0 0 0 0 0 0 3.5462 5.9327 -1.7771 H 0 0 0 0 0 0 2.5584 1.8421 -2.8509 H 0 0 0 0 0 0 3.5087 2.8809 -3.8909 H 0 0 0 0 0 0 4.2008 2.2819 -2.3947 H 0 0 0 0 0 0 2.8899 0.9934 0.0683 H 0 0 0 0 0 0 1.3398 -0.5286 0.2843 H 0 0 0 0 0 0 1.2480 4.8124 0.2894 H 0 0 0 0 0 0 5.5940 3.6850 2.2061 H 0 0 0 0 0 0 7.8638 4.4807 1.6630 H 0 0 0 0 0 0 6.1832 8.0962 -0.0219 H 0 0 0 0 0 0 3.8926 7.2672 0.5405 H 0 0 0 0 0 0 9.6714 6.0071 1.8346 H 0 0 0 0 0 0 9.6102 5.1908 0.2533 H 0 0 0 0 0 0 10.4677 6.7162 0.4351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00023459 > 6_R_12_8_3_7 > -7.38406 > 7.14793e-05 > 1 > 6_R_12_8_3_7 > 12_R_13_6_37 > 6_R_12_8_3_7 > 12_R_13_6_37 > ZINC00023459-30 $$$$ ZINC00023461 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 0.7605 3.6046 -2.0473 C 0 0 0 0 0 0 2.0860 2.9754 -1.5711 C 0 0 0 0 0 0 3.2360 3.3564 -2.5215 C 0 0 0 0 0 0 2.4351 3.2957 -0.0901 C 0 0 2 0 0 0 3.4191 2.8649 0.1010 H 0 0 0 0 0 0 1.5170 2.6134 0.9483 C 0 0 0 0 0 0 0.7299 1.7331 0.6056 O 0 0 0 0 0 0 1.6731 2.9931 2.2248 N 0 0 0 0 0 0 1.4141 1.9846 3.1908 O 0 0 0 0 0 0 2.5367 4.7532 0.0746 N 0 0 2 0 0 0 3.7825 5.4284 1.0291 S 0 0 0 0 0 0 3.4822 6.8596 1.1508 O 0 0 0 0 0 0 3.9088 4.5788 2.2232 O 0 0 0 0 0 0 5.2285 5.2069 -0.0047 C 0 0 0 0 0 0 6.1575 4.1901 0.2859 C 0 0 0 0 0 0 7.2775 4.0066 -0.5503 C 0 0 0 0 0 0 7.4718 4.8412 -1.6812 C 0 0 0 0 0 0 6.5312 5.8565 -1.9535 C 0 0 0 0 0 0 5.4110 6.0436 -1.1199 C 0 0 0 0 0 0 8.5327 4.7308 -2.5517 O 0 0 0 0 0 0 9.5047 3.7255 -2.3033 C 0 0 0 0 0 0 0.8049 4.6938 -2.0443 H 0 0 0 0 0 0 0.5253 3.2905 -3.0645 H 0 0 0 0 0 0 -0.0782 3.3026 -1.4193 H 0 0 0 0 0 0 1.9697 1.8925 -1.6525 H 0 0 0 0 0 0 4.1756 2.8948 -2.2166 H 0 0 0 0 0 0 3.0272 3.0276 -3.5399 H 0 0 0 0 0 0 3.3895 4.4352 -2.5515 H 0 0 0 0 0 0 2.4814 3.5536 2.4951 H 0 0 0 0 0 0 1.3848 2.4526 4.0115 H 0 0 0 0 0 0 1.6381 5.1959 0.2590 H 0 0 0 0 0 0 6.0076 3.5543 1.1461 H 0 0 0 0 0 0 7.9724 3.2187 -0.3029 H 0 0 0 0 0 0 6.6728 6.4967 -2.8124 H 0 0 0 0 0 0 4.6877 6.8182 -1.3297 H 0 0 0 0 0 0 9.9941 3.8730 -1.3396 H 0 0 0 0 0 0 9.0646 2.7279 -2.3375 H 0 0 0 0 0 0 10.2746 3.7718 -3.0735 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 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00023461 > 4_R_10_6_2_5 > -15.2369 > 9.67154e-05 > 1 > 4_R_10_6_2_5 > 10_R_11_4_31 > 4_R_10_6_2_5 > 10_R_11_4_31 > ZINC00023461-31 $$$$ ZINC00024268 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.2987 1.6734 -1.2004 C 0 0 0 0 0 0 -0.4394 1.1513 -0.0445 C 0 0 0 0 0 0 -0.9167 1.6776 1.3230 C 0 0 0 0 0 0 -0.0810 1.1682 2.4359 N 0 0 0 0 0 0 -0.4728 -0.0069 3.0307 C 0 0 0 0 0 0 -1.4551 -0.6646 2.6756 O 0 0 0 0 0 0 0.3777 -0.4356 4.1732 C 0 0 0 0 0 0 1.4590 0.3219 4.4647 C 0 0 0 0 0 0 2.0466 -0.2420 5.5822 N 0 0 0 0 0 0 2.8121 0.1502 6.1268 H 0 0 0 0 0 0 1.3138 -1.3210 5.9067 C 0 0 0 0 0 0 0.2769 -1.4940 5.0789 N 0 0 0 0 0 0 1.6032 -2.1874 7.1061 C 0 0 0 0 0 0 0.4536 -2.0486 8.1193 C 0 0 0 0 0 0 1.7301 -3.6543 6.6573 C 0 0 0 0 0 0 2.9205 -1.7780 7.8001 C 0 0 0 0 0 0 1.8436 1.4375 3.8066 N 0 0 0 0 0 0 1.0408 1.8984 2.7911 C 0 0 0 0 0 0 1.3325 2.9480 2.2121 O 0 0 0 0 0 0 3.1267 2.0908 4.1361 C 0 0 0 0 0 0 2.9996 3.2476 5.1559 C 0 0 0 0 0 0 2.8078 2.7954 6.6061 C 0 0 0 0 0 0 3.3702 1.7941 7.0393 O 0 0 0 0 0 0 2.0068 3.5156 7.3800 N 0 0 0 0 0 0 -0.9419 1.2872 -2.1555 H 0 0 0 0 0 0 -2.3394 1.3678 -1.0876 H 0 0 0 0 0 0 -1.2716 2.7623 -1.2521 H 0 0 0 0 0 0 -0.4609 0.0603 -0.0511 H 0 0 0 0 0 0 0.5984 1.4424 -0.2142 H 0 0 0 0 0 0 -0.9286 2.7692 1.3114 H 0 0 0 0 0 0 -1.9660 1.4122 1.4685 H 0 0 0 0 0 0 -0.4963 -2.3560 7.6794 H 0 0 0 0 0 0 0.6202 -2.6630 9.0041 H 0 0 0 0 0 0 0.3394 -1.0148 8.4468 H 0 0 0 0 0 0 2.5308 -3.7756 5.9271 H 0 0 0 0 0 0 1.9411 -4.3163 7.4972 H 0 0 0 0 0 0 0.8094 -4.0038 6.1878 H 0 0 0 0 0 0 2.8808 -0.7516 8.1677 H 0 0 0 0 0 0 3.1314 -2.4174 8.6577 H 0 0 0 0 0 0 3.7712 -1.8553 7.1219 H 0 0 0 0 0 0 3.8498 1.3532 4.4871 H 0 0 0 0 0 0 3.5796 2.4818 3.2232 H 0 0 0 0 0 0 3.9178 3.8355 5.1306 H 0 0 0 0 0 0 2.1992 3.9244 4.8547 H 0 0 0 0 0 0 1.5446 4.3358 7.0217 H 0 0 0 0 0 0 1.8810 3.2217 8.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 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 13 16 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00024268 > -1.13843 > 8.60571e-05 > 1 > ZINC00024268-32 $$$$ ZINC00024268 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.9332 1.4357 -1.3003 C 0 0 0 0 0 0 -0.1319 1.0125 -0.0652 C 0 0 0 0 0 0 -0.7104 1.6012 1.2363 C 0 0 0 0 0 0 0.0669 1.1879 2.4260 N 0 0 0 0 0 0 -0.3237 0.0441 3.0624 C 0 0 0 0 0 0 -1.2648 -0.6830 2.7374 O 0 0 0 0 0 0 0.4878 -0.2973 4.2140 C 0 0 0 0 0 0 1.5328 0.4308 4.6423 C 0 0 0 0 0 0 2.1021 -0.1408 5.7817 N 0 0 0 0 0 0 -0.3216 -2.1003 5.0168 H 0 0 0 0 0 0 1.3541 -1.2355 5.9888 C 0 0 0 0 0 0 0.3726 -1.3685 5.0739 N 0 0 0 0 0 0 1.5702 -2.2054 7.1231 C 0 0 0 0 0 0 1.4120 -1.4626 8.4620 C 0 0 0 0 0 0 0.5513 -3.3649 7.0854 C 0 0 0 0 0 0 2.9860 -2.8000 7.0207 C 0 0 0 0 0 0 1.8579 1.6117 3.9370 N 0 0 0 0 0 0 1.1434 1.9682 2.8146 C 0 0 0 0 0 0 1.4720 2.9655 2.1660 O 0 0 0 0 0 0 3.0193 2.4010 4.3888 C 0 0 0 0 0 0 2.6537 3.7301 5.1008 C 0 0 0 0 0 0 2.0446 3.6324 6.5060 C 0 0 0 0 0 0 1.6540 4.6434 7.0738 O 0 0 0 0 0 0 1.9515 2.4538 7.1091 N 0 0 0 0 0 0 -0.5047 1.0086 -2.2074 H 0 0 0 0 0 0 -1.9689 1.1011 -1.2335 H 0 0 0 0 0 0 -0.9372 2.5202 -1.4152 H 0 0 0 0 0 0 -0.1174 -0.0769 -0.0075 H 0 0 0 0 0 0 0.9044 1.3311 -0.1890 H 0 0 0 0 0 0 -0.7514 2.6897 1.1602 H 0 0 0 0 0 0 -1.7578 1.3079 1.3344 H 0 0 0 0 0 0 0.4198 -1.0196 8.5545 H 0 0 0 0 0 0 1.5582 -2.1303 9.3115 H 0 0 0 0 0 0 2.1388 -0.6543 8.5540 H 0 0 0 0 0 0 0.6281 -3.9376 6.1602 H 0 0 0 0 0 0 0.7168 -4.0616 7.9080 H 0 0 0 0 0 0 -0.4739 -3.0032 7.1735 H 0 0 0 0 0 0 3.7474 -2.0207 7.0769 H 0 0 0 0 0 0 3.1844 -3.5087 7.8251 H 0 0 0 0 0 0 3.1282 -3.3229 6.0743 H 0 0 0 0 0 0 3.6694 1.8046 5.0299 H 0 0 0 0 0 0 3.6398 2.6321 3.5213 H 0 0 0 0 0 0 3.5593 4.3294 5.2000 H 0 0 0 0 0 0 1.9822 4.3234 4.4790 H 0 0 0 0 0 0 2.2205 1.5917 6.6368 H 0 0 0 0 0 0 1.5631 2.4327 8.0366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00024268 > -33.8182 > 9.01974e-05 > 1 > ZINC00024268-33 $$$$ ZINC00025584 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.4984 2.7359 6.0801 C 0 0 0 0 0 0 -1.6406 1.4352 5.5613 C 0 0 0 0 0 0 -1.0518 1.0995 4.3270 C 0 0 0 0 0 0 -0.3202 2.0686 3.6055 C 0 0 0 0 0 0 -0.1712 3.3696 4.1345 C 0 0 0 0 0 0 -0.7619 3.7016 5.3686 C 0 0 0 0 0 0 0.2942 1.7132 2.2655 C 0 0 0 0 0 0 -0.2615 1.0289 -0.0375 C 0 0 0 0 0 0 -1.3898 0.9533 -1.0809 C 0 0 0 0 0 0 -1.8455 2.3123 -1.4101 N 0 0 0 0 0 0 -2.3356 3.0387 -0.2235 C 0 0 0 0 0 0 -1.2629 3.0768 0.8895 C 0 0 0 0 0 0 -0.8650 3.1870 -2.5302 S 0 0 0 0 0 0 0.1337 3.9094 -1.7344 O 0 0 0 0 0 0 -0.4321 2.2363 -3.5588 O 0 0 0 0 0 0 -2.0146 4.3654 -3.2836 C 0 0 0 0 0 0 -1.3827 5.0099 -4.5285 C 0 0 0 0 0 0 -2.3100 6.0522 -5.1502 C 0 0 0 0 0 0 -3.2780 6.4581 -4.5071 O 0 0 0 0 0 0 -2.0393 6.4347 -6.4068 N 0 0 0 0 0 0 -3.1718 6.8426 -7.1591 O 0 0 0 0 0 0 -1.9458 2.9907 7.0315 H 0 0 0 0 0 0 -2.1963 0.6944 6.1204 H 0 0 0 0 0 0 -1.1628 0.0901 3.9564 H 0 0 0 0 0 0 0.3980 4.1243 3.6089 H 0 0 0 0 0 0 -0.6458 4.6960 5.7782 H 0 0 0 0 0 0 0.7438 0.7225 2.3564 H 0 0 0 0 0 0 1.1083 2.3994 2.0223 H 0 0 0 0 0 0 0.0658 0.0163 0.2052 H 0 0 0 0 0 0 0.6082 1.5447 -0.4506 H 0 0 0 0 0 0 -1.0465 0.4418 -1.9825 H 0 0 0 0 0 0 -2.2323 0.3675 -0.7101 H 0 0 0 0 0 0 -2.6261 4.0529 -0.5018 H 0 0 0 0 0 0 -3.2447 2.5548 0.1376 H 0 0 0 0 0 0 -0.4438 3.7456 0.6255 H 0 0 0 0 0 0 -1.7172 3.5077 1.7829 H 0 0 0 0 0 0 -2.9244 3.8362 -3.5648 H 0 0 0 0 0 0 -2.2811 5.1291 -2.5552 H 0 0 0 0 0 0 -0.4428 5.4945 -4.2615 H 0 0 0 0 0 0 -1.1497 4.2421 -5.2674 H 0 0 0 0 0 0 -1.3755 5.9573 -7.0004 H 0 0 0 0 0 0 -2.8143 7.3024 -7.9042 H 0 0 0 0 0 0 -0.7312 1.7180 1.1930 N 0 3 0 0 0 0 -1.5090 1.1822 1.5492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 43 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 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00025584 > -51.2858 > 7.11024e-05 > 1 > ZINC00025584-34 $$$$ ZINC00025818 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.9961 -0.4021 -2.5183 C 0 0 0 0 0 0 -4.4611 0.1752 -1.1891 C 0 0 0 0 0 0 -4.3368 -0.9686 -0.1611 C 0 0 0 0 0 0 -5.4541 1.2361 -0.6694 C 0 0 0 0 0 0 -3.0757 0.8277 -1.4022 C 0 0 0 0 0 0 -2.5273 0.8476 -2.5051 O 0 0 0 0 0 0 -2.5681 1.3580 -0.2659 O 0 0 0 0 0 0 -1.3386 1.9703 -0.2846 C 0 0 0 0 0 0 -0.1530 1.2328 -0.4988 C 0 0 0 0 0 0 1.0972 1.8812 -0.4966 C 0 0 0 0 0 0 1.1731 3.2711 -0.2678 C 0 0 0 0 0 0 -0.0087 4.0054 -0.0337 C 0 0 0 0 0 0 -1.2573 3.3565 -0.0373 C 0 0 0 0 0 0 -2.3919 4.0744 0.1993 O 0 0 0 0 0 0 2.5199 3.9726 -0.2808 C 0 0 0 0 0 0 3.0177 4.3436 -1.6956 C 0 0 2 0 0 0 3.0167 3.4552 -2.3278 H 0 0 0 0 0 0 4.4738 4.8629 -1.5788 C 0 0 0 0 0 0 5.4500 4.1257 -1.6670 O 0 0 0 0 0 0 4.5792 6.2015 -1.3375 O 0 0 0 0 0 0 3.4698 7.1141 -1.2962 C 0 0 0 0 0 0 2.2707 6.6523 -2.1384 C 0 0 0 0 0 0 1.4885 7.4566 -2.6296 O 0 0 0 0 0 0 2.1208 5.3363 -2.2911 N 0 0 0 0 0 0 -4.3252 -1.1611 -2.9237 H 0 0 0 0 0 0 -5.9733 -0.8675 -2.3880 H 0 0 0 0 0 0 -5.1036 0.3746 -3.2773 H 0 0 0 0 0 0 -4.0127 -0.6061 0.8154 H 0 0 0 0 0 0 -5.2911 -1.4757 -0.0162 H 0 0 0 0 0 0 -3.6153 -1.7192 -0.4875 H 0 0 0 0 0 0 -5.5280 2.0816 -1.3552 H 0 0 0 0 0 0 -6.4555 0.8186 -0.5600 H 0 0 0 0 0 0 -5.1611 1.6264 0.3060 H 0 0 0 0 0 0 -0.2045 0.1688 -0.6775 H 0 0 0 0 0 0 1.9946 1.3051 -0.6740 H 0 0 0 0 0 0 0.0334 5.0703 0.1454 H 0 0 0 0 0 0 -3.1578 3.5207 0.1786 H 0 0 0 0 0 0 2.4707 4.8540 0.3605 H 0 0 0 0 0 0 3.2422 3.3077 0.1973 H 0 0 0 0 0 0 3.8042 8.0897 -1.6498 H 0 0 0 0 0 0 3.1472 7.2418 -0.2627 H 0 0 0 0 0 0 1.3318 5.0134 -2.8292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 24 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 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 M END > ZINC00025818 > 16_R_24_18_15_17 > 7.27514 > 0.000107232 > 1 > 16_R_24_18_15_17 > 16_R_24_18_15_17 > ZINC00025818-35 $$$$ ZINC00026864 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 3.2724 3.8847 -2.3546 C 0 0 0 0 0 0 3.5999 3.2316 -0.9927 C 0 0 0 0 0 0 5.0061 3.6845 -0.5416 C 0 0 0 0 0 0 2.5447 3.6069 0.1014 C 0 0 2 0 0 0 2.7824 3.0322 0.9980 H 0 0 0 0 0 0 1.0837 3.2928 -0.2712 C 0 0 0 0 0 0 0.4077 4.1755 -0.8057 O 0 0 0 0 0 0 0.6182 2.0666 0.0095 N 0 0 0 0 0 0 -0.4395 1.6244 -0.8292 O 0 0 0 0 0 0 2.6341 5.0295 0.4338 N 0 0 2 0 0 0 2.5322 5.4557 2.0823 S 0 0 0 0 0 0 2.3474 6.9113 2.1335 O 0 0 0 0 0 0 1.5710 4.5379 2.7112 O 0 0 0 0 0 0 4.1745 5.0632 2.6784 C 0 0 0 0 0 0 4.3817 3.9360 3.4955 C 0 0 0 0 0 0 5.6841 3.6189 3.9322 C 0 0 0 0 0 0 6.7847 4.4296 3.5517 C 0 0 0 0 0 0 6.5559 5.5567 2.7350 C 0 0 0 0 0 0 5.2556 5.8777 2.2980 C 0 0 0 0 0 0 8.0877 4.1917 3.9275 O 0 0 0 0 0 0 8.3504 3.0864 4.7797 C 0 0 0 0 0 0 3.6420 1.4054 -1.1461 S 0 0 0 0 0 0 4.6291 1.0928 -2.6404 C 0 0 0 0 0 0 3.1132 4.9584 -2.2499 H 0 0 0 0 0 0 4.0810 3.7604 -3.0736 H 0 0 0 0 0 0 2.3693 3.4660 -2.8003 H 0 0 0 0 0 0 5.2679 3.2617 0.4286 H 0 0 0 0 0 0 5.7792 3.3837 -1.2465 H 0 0 0 0 0 0 5.0740 4.7693 -0.4571 H 0 0 0 0 0 0 1.2498 1.3039 0.2128 H 0 0 0 0 0 0 -0.8091 0.8848 -0.3719 H 0 0 0 0 0 0 1.8526 5.4778 -0.0539 H 0 0 0 0 0 0 3.5420 3.3205 3.7832 H 0 0 0 0 0 0 5.8118 2.7488 4.5578 H 0 0 0 0 0 0 7.3882 6.1805 2.4426 H 0 0 0 0 0 0 5.0770 6.7386 1.6699 H 0 0 0 0 0 0 7.8253 3.1823 5.7311 H 0 0 0 0 0 0 8.0738 2.1434 4.3065 H 0 0 0 0 0 0 9.4179 3.0451 4.9961 H 0 0 0 0 0 0 5.6150 1.5507 -2.5726 H 0 0 0 0 0 0 4.7667 0.0193 -2.7701 H 0 0 0 0 0 0 4.1240 1.4706 -3.5292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00026864 > 4_S_10_2_6_5 > -16.8698 > 8.98083e-05 > 1 > 4_S_10_2_6_5 > 10_R_11_4_32 > 4_S_10_2_6_5 > 10_R_11_4_32 > ZINC00026864-36 $$$$ ZINC00028212 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.9963 1.8426 -6.8505 C 0 0 0 0 0 0 0.5683 2.3119 -5.4684 C 0 0 0 0 0 0 1.2098 3.1780 -4.8805 O 0 0 0 0 0 0 -0.5087 1.7282 -4.9409 N 0 0 0 0 0 0 -1.0606 2.0275 -3.6238 C 0 0 1 0 0 0 -1.0622 3.1093 -3.4750 H 0 0 0 0 0 0 -2.5019 1.4871 -3.4935 C 0 0 2 0 0 0 -2.9443 1.8797 -2.5760 H 0 0 0 0 0 0 -2.5385 -0.0518 -3.4705 C 0 0 2 0 0 0 -3.5365 -0.3698 -3.1628 H 0 0 0 0 0 0 -1.5132 -0.6107 -2.4501 C 0 0 2 0 0 0 -1.8721 -0.3511 -1.4521 H 0 0 0 0 0 0 -0.2390 -0.0037 -2.6714 O 0 0 0 0 0 0 -0.1975 1.3880 -2.5145 C 0 0 2 0 0 0 0.8402 1.7168 -2.6098 H 0 0 0 0 0 0 -0.6871 1.8015 -1.2796 O 0 0 0 0 0 0 0.1331 1.4161 -0.1844 C 0 0 0 0 0 0 -0.4721 1.8393 1.1401 C 0 0 0 0 0 0 -1.1203 3.0869 1.2562 C 0 0 0 0 0 0 -1.6694 3.4888 2.4897 C 0 0 0 0 0 0 -1.5680 2.6460 3.6135 C 0 0 0 0 0 0 -0.9162 1.4021 3.5035 C 0 0 0 0 0 0 -0.3671 1.0007 2.2696 C 0 0 0 0 0 0 -1.3298 -2.1374 -2.5056 C 0 0 0 0 0 0 -0.8371 -2.6150 -1.2675 O 0 0 0 0 0 0 -2.3401 -0.5459 -4.7996 O 0 0 0 0 0 0 -3.2989 1.8807 -4.5960 O 0 0 0 0 0 0 1.2375 0.7799 -6.8353 H 0 0 0 0 0 0 0.2003 2.0144 -7.5748 H 0 0 0 0 0 0 1.8805 2.3893 -7.1794 H 0 0 0 0 0 0 -0.9653 0.9716 -5.4307 H 0 0 0 0 0 0 0.2760 0.3340 -0.1839 H 0 0 0 0 0 0 1.1194 1.8736 -0.2745 H 0 0 0 0 0 0 -1.1976 3.7347 0.3947 H 0 0 0 0 0 0 -2.1673 4.4440 2.5724 H 0 0 0 0 0 0 -1.9889 2.9541 4.5597 H 0 0 0 0 0 0 -0.8368 0.7557 4.3654 H 0 0 0 0 0 0 0.1319 0.0455 2.1908 H 0 0 0 0 0 0 -2.2855 -2.6289 -2.6915 H 0 0 0 0 0 0 -0.6556 -2.4139 -3.3175 H 0 0 0 0 0 0 -0.4991 -3.4904 -1.3837 H 0 0 0 0 0 0 -2.4912 -1.4799 -4.7977 H 0 0 0 0 0 0 -3.1318 1.2121 -5.2510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00028212 > 5_S_4_14_7_6 > 7_R_27_9_5_8 > 9_R_26_11_7_10 > 11_R_13_9_24_12 > 14_S_13_16_5_15 > 1.99079 > 0.000133099 > 1 > 5_S_4_14_7_6 > 7_R_27_9_5_8 > 9_R_26_11_7_10 > 11_R_13_9_24_12 > 14_S_13_16_5_15 > 5_S_4_14_7_6 > 7_R_27_9_5_8 > 9_R_26_11_7_10 > 11_R_13_9_24_12 > 14_S_13_16_5_15 > ZINC00028212-37 $$$$ ZINC00030346 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.3773 0.7404 -1.1467 C 0 0 0 0 0 0 -4.4289 -0.1974 -1.1043 C 0 0 0 0 0 0 -4.4731 -1.1495 -0.0685 C 0 0 0 0 0 0 -3.4823 -1.1674 0.9319 C 0 0 0 0 0 0 -2.4312 -0.2294 0.8876 C 0 0 0 0 0 0 -2.3740 0.7247 -0.1533 C 0 0 0 0 0 0 -1.2373 1.7293 -0.2025 C 0 0 0 0 0 0 0.0565 1.0690 -0.1500 N 0 0 0 0 0 0 1.2135 1.7020 0.0630 C 0 0 0 0 0 0 1.2667 2.9215 0.1982 O 0 0 0 0 0 0 2.3041 0.9052 0.0148 N 0 0 0 0 0 0 3.6578 1.4709 -0.0060 C 0 0 0 0 0 0 4.3257 1.2528 1.3608 C 0 0 0 0 0 0 4.3368 -0.1386 1.6614 O 0 0 0 0 0 0 3.0320 -0.7005 1.7246 C 0 0 0 0 0 0 2.3257 -0.5235 0.3689 C 0 0 0 0 0 0 -5.8232 -2.3244 -0.0156 S 0 0 0 0 0 0 -5.8163 -3.1318 -1.2416 O 0 0 0 0 0 0 -5.8507 -2.9499 1.3128 O 0 0 0 0 0 0 -7.1971 -1.3275 -0.0945 N 0 0 0 0 0 0 -3.3453 1.4672 -1.9461 H 0 0 0 0 0 0 -5.2024 -0.1993 -1.8590 H 0 0 0 0 0 0 -3.5352 -1.8990 1.7255 H 0 0 0 0 0 0 -1.6738 -0.2401 1.6587 H 0 0 0 0 0 0 -1.3406 2.4169 0.6396 H 0 0 0 0 0 0 -1.2934 2.3328 -1.1102 H 0 0 0 0 0 0 0.0828 0.0790 -0.3248 H 0 0 0 0 0 0 4.2376 0.9756 -0.7854 H 0 0 0 0 0 0 3.6640 2.5330 -0.2589 H 0 0 0 0 0 0 3.8040 1.8055 2.1442 H 0 0 0 0 0 0 5.3524 1.6192 1.3420 H 0 0 0 0 0 0 2.4607 -0.2318 2.5278 H 0 0 0 0 0 0 3.1169 -1.7594 1.9706 H 0 0 0 0 0 0 1.3395 -0.9842 0.4191 H 0 0 0 0 0 0 2.8720 -1.0670 -0.4032 H 0 0 0 0 0 0 -7.9977 -1.9134 -0.3209 H 0 0 0 0 0 0 -7.3255 -0.8815 0.8108 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00030346 > -30.4482 > 0.000132298 > 1 > ZINC00030346-38 $$$$ ZINC00030836 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 3.3939 1.3493 1.5122 C 0 0 0 0 0 0 3.3006 1.5311 -0.0175 C 0 0 0 0 0 0 4.5906 0.9686 -0.6466 C 0 0 0 0 0 0 3.2199 3.0373 -0.3448 C 0 0 0 0 0 0 2.0899 0.7553 -0.6165 C 0 0 0 0 0 0 0.6984 1.1730 -0.1192 C 0 0 0 0 0 0 0.2894 0.7788 0.9690 O 0 0 0 0 0 0 -0.0154 1.9684 -0.9296 N 0 0 0 0 0 0 -1.4073 2.3826 -0.7590 C 0 0 0 0 0 0 -2.3688 1.2883 -0.3130 C 0 0 0 0 0 0 -2.5499 0.1401 -1.1158 C 0 0 0 0 0 0 -3.4331 -0.8785 -0.7055 C 0 0 0 0 0 0 -4.1297 -0.7481 0.5104 C 0 0 0 0 0 0 -3.9587 0.3936 1.3167 C 0 0 0 0 0 0 -3.0763 1.4123 0.9034 C 0 0 0 0 0 0 -5.2653 -2.0408 1.0061 S 0 0 0 0 0 0 -4.5810 -3.3395 0.9787 O 0 0 0 0 0 0 -6.0113 -1.5918 2.1889 O 0 0 0 0 0 0 -6.3871 -2.0595 -0.2700 N 0 0 0 0 0 0 3.4216 0.2940 1.7866 H 0 0 0 0 0 0 4.2920 1.8165 1.9175 H 0 0 0 0 0 0 2.5428 1.7945 2.0290 H 0 0 0 0 0 0 4.5933 1.0851 -1.7310 H 0 0 0 0 0 0 5.4775 1.4750 -0.2634 H 0 0 0 0 0 0 4.7074 -0.0946 -0.4320 H 0 0 0 0 0 0 2.3560 3.5091 0.1249 H 0 0 0 0 0 0 4.1035 3.5674 0.0130 H 0 0 0 0 0 0 3.1495 3.2107 -1.4190 H 0 0 0 0 0 0 2.1965 -0.3069 -0.3910 H 0 0 0 0 0 0 2.1086 0.8213 -1.7048 H 0 0 0 0 0 0 0.4376 2.2622 -1.7796 H 0 0 0 0 0 0 -1.4282 3.2019 -0.0389 H 0 0 0 0 0 0 -1.7672 2.7942 -1.7022 H 0 0 0 0 0 0 -2.0046 0.0346 -2.0422 H 0 0 0 0 0 0 -3.5791 -1.7644 -1.3064 H 0 0 0 0 0 0 -4.4962 0.4780 2.2500 H 0 0 0 0 0 0 -2.9321 2.2786 1.5327 H 0 0 0 0 0 0 -6.9951 -1.2499 -0.1739 H 0 0 0 0 0 0 -6.9237 -2.9210 -0.2002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00030836 > -25.2417 > 0.000114177 > 1 > ZINC00030836-39 $$$$ ZINC00030903 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -0.9791 0.6872 -6.9337 C 0 0 0 0 0 0 -0.9993 1.7595 -5.8384 C 0 0 0 0 0 0 -0.9485 1.1537 -4.4250 C 0 0 0 0 0 0 -0.8944 2.2053 -3.2951 C 0 0 1 0 0 0 -0.1016 2.9172 -3.5276 H 0 0 0 0 0 0 -2.2143 2.9866 -3.1604 C 0 0 0 0 0 0 -0.5542 1.5340 -1.9573 C 0 0 0 0 0 0 -1.2910 0.6624 -1.5045 O 0 0 0 0 0 0 0.5695 1.9365 -1.3482 N 0 0 0 0 0 0 1.0189 1.5672 -0.0069 C 0 0 0 0 0 0 -0.0551 1.5994 1.0735 C 0 0 0 0 0 0 -0.7660 2.7941 1.3254 C 0 0 0 0 0 0 -1.7650 2.8277 2.3188 C 0 0 0 0 0 0 -2.0535 1.6640 3.0556 C 0 0 0 0 0 0 -1.3483 0.4691 2.8155 C 0 0 0 0 0 0 -0.3482 0.4382 1.8225 C 0 0 0 0 0 0 -3.3100 1.7297 4.3297 S 0 0 0 0 0 0 -4.5555 2.2694 3.7704 O 0 0 0 0 0 0 -3.2906 0.4692 5.0834 O 0 0 0 0 0 0 -2.7042 2.9125 5.3886 N 0 0 0 0 0 0 -0.0717 0.0847 -6.8822 H 0 0 0 0 0 0 -1.8329 0.0147 -6.8425 H 0 0 0 0 0 0 -1.0200 1.1411 -7.9243 H 0 0 0 0 0 0 -1.8999 2.3629 -5.9542 H 0 0 0 0 0 0 -0.1544 2.4340 -5.9821 H 0 0 0 0 0 0 -0.0728 0.5060 -4.3544 H 0 0 0 0 0 0 -1.8102 0.5005 -4.2741 H 0 0 0 0 0 0 -2.1940 3.6527 -2.2968 H 0 0 0 0 0 0 -2.4094 3.6012 -4.0383 H 0 0 0 0 0 0 -3.0609 2.3109 -3.0298 H 0 0 0 0 0 0 1.1178 2.6302 -1.8298 H 0 0 0 0 0 0 1.4530 0.5677 -0.0605 H 0 0 0 0 0 0 1.8261 2.2377 0.2889 H 0 0 0 0 0 0 -0.5535 3.6833 0.7502 H 0 0 0 0 0 0 -2.3204 3.7324 2.5196 H 0 0 0 0 0 0 -1.5836 -0.4178 3.3858 H 0 0 0 0 0 0 0.1788 -0.4847 1.6273 H 0 0 0 0 0 0 -1.9402 2.5043 5.9215 H 0 0 0 0 0 0 -3.4616 3.1944 6.0065 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 6 1 0 0 0 4 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00030903 > 4_R_7_3_6_5 > -33.1021 > 0.000146397 > 1 > 4_R_7_3_6_5 > 4_R_7_3_6_5 > ZINC00030903-40 $$$$ ZINC00031698 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.2832 2.5133 1.9182 C 0 0 0 0 0 0 -0.8697 2.9849 3.1098 C 0 0 0 0 0 0 -2.0493 2.3863 3.5909 C 0 0 0 0 0 0 -2.6451 1.3158 2.8967 C 0 0 0 0 0 0 -2.0575 0.8450 1.7052 C 0 0 0 0 0 0 -0.8752 1.4416 1.2143 C 0 0 0 0 0 0 -0.2474 0.9378 -0.0709 C 0 0 0 0 0 0 -0.7968 1.6688 -1.3039 C 0 0 0 0 0 0 -0.1810 1.1715 -2.5279 N 0 0 0 0 0 0 -0.4570 1.6473 -3.7473 C 0 0 0 0 0 0 -1.2945 2.5272 -3.9243 O 0 0 0 0 0 0 0.1769 1.0040 -4.7526 N 0 0 0 0 0 0 -0.2127 1.2137 -6.1516 C 0 0 0 0 0 0 0.8432 2.0811 -6.8549 C 0 0 0 0 0 0 2.1152 1.4510 -6.7470 O 0 0 0 0 0 0 2.5309 1.2769 -5.3984 C 0 0 0 0 0 0 1.5131 0.3955 -4.6527 C 0 0 0 0 0 0 -2.7712 2.9799 5.1182 S 0 0 0 0 0 0 -3.0964 4.4054 4.9869 O 0 0 0 0 0 0 -3.7692 2.0057 5.5786 O 0 0 0 0 0 0 -1.4763 2.8754 6.2137 N 0 0 0 0 0 0 0.6181 2.9804 1.5474 H 0 0 0 0 0 0 -0.4297 3.8047 3.6594 H 0 0 0 0 0 0 -3.5499 0.8658 3.2795 H 0 0 0 0 0 0 -2.5208 0.0281 1.1702 H 0 0 0 0 0 0 -0.4290 -0.1347 -0.1552 H 0 0 0 0 0 0 0.8346 1.0634 -0.0080 H 0 0 0 0 0 0 -1.8791 1.5399 -1.3688 H 0 0 0 0 0 0 -0.6138 2.7419 -1.2192 H 0 0 0 0 0 0 0.4666 0.4047 -2.4663 H 0 0 0 0 0 0 -0.2880 0.2457 -6.6479 H 0 0 0 0 0 0 -1.1978 1.6750 -6.2461 H 0 0 0 0 0 0 0.8781 3.0827 -6.4226 H 0 0 0 0 0 0 0.5940 2.1978 -7.9098 H 0 0 0 0 0 0 2.6391 2.2476 -4.9113 H 0 0 0 0 0 0 3.5143 0.8062 -5.3918 H 0 0 0 0 0 0 1.8560 0.2460 -3.6293 H 0 0 0 0 0 0 1.4817 -0.5951 -5.1085 H 0 0 0 0 0 0 -1.3430 1.8980 6.4621 H 0 0 0 0 0 0 -1.7174 3.4241 7.0359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00031698 > -22.7521 > 0.000129392 > 1 > ZINC00031698-41 $$$$ ZINC00034886 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.9925 2.8288 -0.9199 C 0 0 0 0 0 0 1.2814 3.1712 0.4053 C 0 0 0 0 0 0 1.1017 1.9783 1.1033 O 0 0 0 0 0 0 -0.0502 1.2736 0.9122 C 0 0 0 0 0 0 -1.0904 1.7777 0.2101 C 0 0 0 0 0 0 -0.9979 3.1861 -0.2695 C 0 0 0 0 0 0 -1.8819 3.7423 -0.9205 O 0 0 0 0 0 0 0.1053 3.8771 0.1268 O 0 0 0 0 0 0 -2.4231 1.0548 -0.0765 C 0 0 1 0 0 0 -3.1833 1.8266 -0.2112 H 0 0 0 0 0 0 -2.3486 0.2669 -1.3853 C 0 0 0 0 0 0 -1.4819 -0.8410 -1.5186 C 0 0 0 0 0 0 -1.4287 -1.5607 -2.7278 C 0 0 0 0 0 0 -2.2409 -1.1784 -3.8120 C 0 0 0 0 0 0 -3.1051 -0.0744 -3.6865 C 0 0 0 0 0 0 -3.1581 0.6460 -2.4779 C 0 0 0 0 0 0 -2.9749 0.1898 1.0935 C 0 0 1 0 0 0 -2.3744 -0.7089 1.2157 H 0 0 0 0 0 0 -2.8826 0.8990 2.3843 C 0 0 0 0 0 0 -2.7934 1.4542 3.3985 N 0 0 0 0 0 0 -4.4206 -0.2620 0.8255 C 0 0 0 0 0 0 -5.3472 0.5390 0.8407 O 0 0 0 0 0 0 -4.6575 -1.5457 0.5568 N 0 0 0 0 0 0 -0.0440 0.0479 1.4504 O 0 0 0 0 0 0 2.1505 4.0789 1.2822 C 0 0 0 0 0 0 2.1827 3.7398 -1.4883 H 0 0 0 0 0 0 2.9441 2.3381 -0.7144 H 0 0 0 0 0 0 1.3836 2.1583 -1.5271 H 0 0 0 0 0 0 -0.8483 -1.1462 -0.6995 H 0 0 0 0 0 0 -0.7615 -2.4049 -2.8262 H 0 0 0 0 0 0 -2.1992 -1.7284 -4.7412 H 0 0 0 0 0 0 -3.7273 0.2237 -4.5181 H 0 0 0 0 0 0 -3.8246 1.4939 -2.3958 H 0 0 0 0 0 0 -3.9091 -2.2145 0.4733 H 0 0 0 0 0 0 -5.6126 -1.8062 0.3646 H 0 0 0 0 0 0 0.7646 -0.0334 1.9369 H 0 0 0 0 0 0 1.6327 4.2956 2.2172 H 0 0 0 0 0 0 3.0958 3.5865 1.5113 H 0 0 0 0 0 0 2.3547 5.0181 0.7671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00034886 > 9_R_5_11_17_10 > 17_S_21_19_9_18 > -3.30093 > 5.75689e-05 > 1 > 9_R_5_11_17_10 > 17_S_21_19_9_18 > 9_R_5_11_17_10 > 17_S_21_19_9_18 > ZINC00034886-42 $$$$ ZINC00034887 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.8222 3.0346 4.5382 C 0 0 0 0 0 0 2.6154 4.4703 4.0132 C 0 0 0 0 0 0 1.2615 4.6191 3.7198 O 0 0 0 0 0 0 0.8284 4.2874 2.4695 C 0 0 0 0 0 0 1.6848 4.0248 1.4591 C 0 0 0 0 0 0 3.1429 4.2170 1.7064 C 0 0 0 0 0 0 4.0084 4.0586 0.8443 O 0 0 0 0 0 0 3.4809 4.6957 2.9352 O 0 0 0 0 0 0 1.2099 3.5925 0.0553 C 0 0 2 0 0 0 0.1658 3.9000 -0.0129 H 0 0 0 0 0 0 1.1937 2.0704 -0.0733 C 0 0 0 0 0 0 -0.0318 1.3733 0.0039 C 0 0 0 0 0 0 -0.0615 -0.0298 -0.1097 C 0 0 0 0 0 0 1.1345 -0.7472 -0.2992 C 0 0 0 0 0 0 2.3604 -0.0598 -0.3740 C 0 0 0 0 0 0 2.3909 1.3435 -0.2612 C 0 0 0 0 0 0 1.8645 4.2924 -1.1734 C 0 0 1 0 0 0 2.8815 3.9358 -1.3213 H 0 0 0 0 0 0 1.1792 3.9055 -2.4213 C 0 0 0 0 0 0 0.6474 3.5961 -3.4042 N 0 0 0 0 0 0 1.8917 5.8242 -1.0368 C 0 0 0 0 0 0 0.8621 6.4634 -0.8590 O 0 0 0 0 0 0 3.0673 6.4499 -1.0698 N 0 0 0 0 0 0 -0.5017 4.2010 2.3366 O 0 0 0 0 0 0 2.9594 5.5076 5.0875 C 0 0 0 0 0 0 3.8666 2.8826 4.8125 H 0 0 0 0 0 0 2.2006 2.8689 5.4185 H 0 0 0 0 0 0 2.5478 2.2987 3.7817 H 0 0 0 0 0 0 -0.9587 1.9104 0.1500 H 0 0 0 0 0 0 -1.0039 -0.5552 -0.0544 H 0 0 0 0 0 0 1.1107 -1.8236 -0.3895 H 0 0 0 0 0 0 3.2787 -0.6098 -0.5207 H 0 0 0 0 0 0 3.3432 1.8492 -0.3204 H 0 0 0 0 0 0 3.9319 5.9324 -1.1350 H 0 0 0 0 0 0 3.0671 7.4541 -0.9771 H 0 0 0 0 0 0 -0.8844 4.4449 3.1662 H 0 0 0 0 0 0 2.7927 6.5126 4.6988 H 0 0 0 0 0 0 2.3278 5.3624 5.9643 H 0 0 0 0 0 0 4.0047 5.4125 5.3834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00034887 > 9_S_5_11_17_10 > 17_S_21_19_9_18 > -5.86991 > 8.41066e-05 > 1 > 9_S_5_11_17_10 > 17_S_21_19_9_18 > 9_S_5_11_17_10 > 17_S_21_19_9_18 > ZINC00034887-43 $$$$ ZINC00034888 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.8457 5.9929 4.0196 C 0 0 0 0 0 0 2.4890 4.8906 3.1535 C 0 0 0 0 0 0 2.2526 5.2171 1.8187 O 0 0 0 0 0 0 1.1285 4.7341 1.2155 C 0 0 0 0 0 0 0.3317 3.8201 1.8137 C 0 0 0 0 0 0 0.7651 3.2553 3.1228 C 0 0 0 0 0 0 0.1059 2.4384 3.7661 O 0 0 0 0 0 0 1.9961 3.6433 3.5548 O 0 0 0 0 0 0 -0.9695 3.2391 1.2226 C 0 0 1 0 0 0 -1.1426 2.2714 1.6966 H 0 0 0 0 0 0 -2.1708 4.1112 1.5830 C 0 0 0 0 0 0 -2.3684 5.3696 0.9717 C 0 0 0 0 0 0 -3.4803 6.1615 1.3176 C 0 0 0 0 0 0 -4.4014 5.7029 2.2781 C 0 0 0 0 0 0 -4.2080 4.4523 2.8943 C 0 0 0 0 0 0 -3.0965 3.6602 2.5489 C 0 0 0 0 0 0 -0.9376 2.8847 -0.2939 C 0 0 2 0 0 0 -0.9287 3.7978 -0.8847 H 0 0 0 0 0 0 -2.1802 2.2037 -0.7012 C 0 0 0 0 0 0 -3.1576 1.6738 -1.0294 N 0 0 0 0 0 0 0.2861 2.0444 -0.7051 C 0 0 0 0 0 0 0.8269 1.2773 0.0833 O 0 0 0 0 0 0 0.7839 2.1851 -1.9330 N 0 0 0 0 0 0 0.8717 5.2673 0.0143 O 0 0 0 0 0 0 4.0091 4.8526 3.3446 C 0 0 0 0 0 0 2.0314 5.7945 5.0758 H 0 0 0 0 0 0 2.2727 6.9628 3.7641 H 0 0 0 0 0 0 0.7684 6.0377 3.8565 H 0 0 0 0 0 0 -1.6721 5.7414 0.2357 H 0 0 0 0 0 0 -3.6282 7.1219 0.8456 H 0 0 0 0 0 0 -5.2558 6.3089 2.5427 H 0 0 0 0 0 0 -4.9129 4.0979 3.6326 H 0 0 0 0 0 0 -2.9589 2.7035 3.0342 H 0 0 0 0 0 0 1.5847 1.6199 -2.1716 H 0 0 0 0 0 0 0.3672 2.8064 -2.6078 H 0 0 0 0 0 0 1.5576 5.8972 -0.1554 H 0 0 0 0 0 0 4.4416 4.0752 2.7140 H 0 0 0 0 0 0 4.4464 5.8123 3.0687 H 0 0 0 0 0 0 4.2526 4.6372 4.3855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00034888 > 9_R_5_11_17_10 > 17_R_21_19_9_18 > -4.78031 > 9.38013e-05 > 1 > 9_R_5_11_17_10 > 17_R_21_19_9_18 > 9_R_5_11_17_10 > 17_R_21_19_9_18 > ZINC00034888-44 $$$$ ZINC00036967 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.3951 4.8081 -2.2789 C 0 0 0 0 0 0 -2.2258 3.3969 -1.7547 C 0 0 0 0 0 0 -3.2442 2.8013 -0.9823 C 0 0 0 0 0 0 -3.0874 1.4880 -0.5004 C 0 0 0 0 0 0 -1.9085 0.7744 -0.7936 C 0 0 0 0 0 0 -0.8832 1.3558 -1.5593 C 0 0 0 0 0 0 -1.0491 2.6736 -2.0434 C 0 0 0 0 0 0 0.3228 0.5385 -1.7991 C 0 0 0 0 0 0 0.4299 -0.7556 -1.3612 C 0 0 0 0 0 0 -0.7151 -1.3610 -0.6451 C 0 0 0 0 0 0 -0.8618 -2.5495 -0.3950 O 0 0 0 0 0 0 -1.7436 -0.5492 -0.3411 N 0 0 0 0 0 0 -2.5144 -0.9811 0.1419 H 0 0 0 0 0 0 1.7372 -1.4744 -1.5878 C 0 0 0 0 0 0 2.3845 -2.4741 -1.1057 N 0 0 0 0 0 0 2.2762 -3.2152 0.1715 C 0 0 0 0 0 0 1.7603 -2.3683 1.3847 C 0 0 0 0 0 0 2.2461 -1.0296 1.4019 O 0 0 0 0 0 0 1.4867 -4.5426 -0.0502 C 0 0 0 0 0 0 1.7112 -4.9926 -1.3740 O 0 0 0 0 0 0 3.7543 -3.6012 0.4831 C 0 0 0 0 0 0 3.9343 -4.3610 1.6705 O 0 0 0 0 0 0 1.3135 1.2208 -2.4117 O 0 0 0 0 0 0 -2.8277 4.7882 -3.2795 H 0 0 0 0 0 0 -3.0517 5.3904 -1.6318 H 0 0 0 0 0 0 -1.4342 5.3210 -2.3304 H 0 0 0 0 0 0 -4.1498 3.3472 -0.7598 H 0 0 0 0 0 0 -3.8755 1.0382 0.0855 H 0 0 0 0 0 0 -0.2726 3.1352 -2.6358 H 0 0 0 0 0 0 2.2894 -0.9764 -2.3865 H 0 0 0 0 0 0 0.6782 -2.3535 1.4510 H 0 0 0 0 0 0 2.0567 -2.8435 2.3202 H 0 0 0 0 0 0 2.1021 -0.6724 2.2651 H 0 0 0 0 0 0 1.7898 -5.3179 0.6539 H 0 0 0 0 0 0 0.4194 -4.4341 0.1047 H 0 0 0 0 0 0 1.9396 -4.1924 -1.8380 H 0 0 0 0 0 0 4.1707 -4.1758 -0.3463 H 0 0 0 0 0 0 4.3629 -2.6989 0.5651 H 0 0 0 0 0 0 4.8394 -4.6319 1.7115 H 0 0 0 0 0 0 2.0907 0.6846 -2.4253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00036967 > 73.5582 > 0.000113177 > 1 > ZINC00036967-45 $$$$ ZINC00040813 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.6301 -3.3382 3.7411 C 0 0 0 0 0 0 -1.1553 -3.6755 3.4956 C 0 0 0 0 0 0 -0.5835 -2.8358 2.4445 N 0 0 0 0 0 0 0.5033 -2.0077 2.9674 C 0 0 0 0 0 0 0.0329 -0.8907 3.9136 C 0 0 0 0 0 0 -0.7675 -3.1183 1.0915 C 0 0 0 0 0 0 -0.7077 -4.3595 0.6043 N 0 0 0 0 0 0 -0.9701 -4.1795 -0.7444 C 0 0 0 0 0 0 -1.1906 -2.8727 -1.0208 C 0 0 0 0 0 0 -1.0795 -2.1618 0.1781 N 0 0 0 0 0 0 -1.3175 -0.7378 0.4065 C 0 0 0 0 0 0 -0.1019 0.1295 0.0727 C 0 0 0 0 0 0 0.6195 0.5829 0.9513 O 0 0 0 0 0 0 0.1346 0.4012 -1.2046 N 0 0 0 0 0 0 -1.5028 -2.4087 -2.3714 C 0 0 0 0 0 0 -1.6677 -1.2212 -2.6505 O 0 0 0 0 0 0 -1.5712 -3.3971 -3.2817 N 0 0 0 0 0 0 -1.7905 -3.1333 -4.2273 H 0 0 0 0 0 0 -1.3684 -4.7237 -3.0695 C 0 0 0 0 0 0 -1.4687 -5.5081 -4.0104 O 0 0 0 0 0 0 -1.0562 -5.1280 -1.7992 N 0 0 0 0 0 0 -0.8238 -6.5447 -1.5147 C 0 0 0 0 0 0 -2.7515 -2.3008 4.0532 H 0 0 0 0 0 0 -3.2250 -3.4912 2.8404 H 0 0 0 0 0 0 -3.0461 -3.9724 4.5240 H 0 0 0 0 0 0 -1.0677 -4.7223 3.2001 H 0 0 0 0 0 0 -0.5998 -3.5880 4.4303 H 0 0 0 0 0 0 1.2198 -2.6475 3.4849 H 0 0 0 0 0 0 1.0607 -1.5779 2.1359 H 0 0 0 0 0 0 -0.4541 -1.2849 4.8048 H 0 0 0 0 0 0 0.8841 -0.2957 4.2446 H 0 0 0 0 0 0 -0.6616 -0.2086 3.4268 H 0 0 0 0 0 0 -1.6078 -0.5842 1.4442 H 0 0 0 0 0 0 -2.1759 -0.4190 -0.1839 H 0 0 0 0 0 0 0.9194 0.9888 -1.4348 H 0 0 0 0 0 0 -0.4904 0.0372 -1.9199 H 0 0 0 0 0 0 -1.7370 -7.1181 -1.6781 H 0 0 0 0 0 0 -0.0498 -6.9465 -2.1700 H 0 0 0 0 0 0 -0.5033 -6.7158 -0.4869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00040813 > -71.7007 > 6.9911e-05 > 1 > ZINC00040813-46 $$$$ ZINC00040813 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.8006 -2.9117 3.6100 C 0 0 0 0 0 0 -1.3882 -3.4865 3.4560 C 0 0 0 0 0 0 -0.6549 -2.8265 2.3769 N 0 0 0 0 0 0 0.5433 -2.0870 2.7782 C 0 0 0 0 0 0 0.2276 -0.8334 3.6068 C 0 0 0 0 0 0 -0.8661 -3.1450 1.0935 C 0 0 0 0 0 0 -0.9991 -4.3388 -0.7452 C 0 0 0 0 0 0 -1.3119 -3.0625 -1.0487 C 0 0 0 0 0 0 -1.2356 -2.3126 0.0973 N 0 0 0 0 0 0 -1.4170 -0.8567 0.2475 C 0 0 0 0 0 0 -0.1217 -0.1173 -0.1022 C 0 0 0 0 0 0 0.8531 -0.7336 -0.5234 O 0 0 0 0 0 0 -0.0856 1.1968 0.0644 N 0 0 0 0 0 0 -1.6179 -2.6911 -2.4619 C 0 0 0 0 0 0 -1.9380 -1.5541 -2.7911 O 0 0 0 0 0 0 -1.5285 -3.7178 -3.3266 N 0 0 0 0 0 0 -1.7162 -3.5033 -4.2936 H 0 0 0 0 0 0 -1.2154 -5.0070 -3.0507 C 0 0 0 0 0 0 -1.1735 -5.8323 -3.9538 O 0 0 0 0 0 0 -0.9591 -5.3426 -1.7490 N 0 0 0 0 0 0 -0.6190 -6.7290 -1.4133 C 0 0 0 0 0 0 -2.7697 -1.8447 3.8349 H 0 0 0 0 0 0 -3.3963 -3.0464 2.7071 H 0 0 0 0 0 0 -3.3295 -3.4008 4.4291 H 0 0 0 0 0 0 -1.4484 -4.5596 3.2715 H 0 0 0 0 0 0 -0.8521 -3.3785 4.4009 H 0 0 0 0 0 0 1.1922 -2.7469 3.3565 H 0 0 0 0 0 0 1.1233 -1.8021 1.8987 H 0 0 0 0 0 0 -0.2876 -1.0766 4.5362 H 0 0 0 0 0 0 1.1485 -0.3151 3.8765 H 0 0 0 0 0 0 -0.3905 -0.1247 3.0582 H 0 0 0 0 0 0 -1.7290 -0.6378 1.2687 H 0 0 0 0 0 0 -2.2241 -0.5316 -0.4092 H 0 0 0 0 0 0 0.7667 1.6797 -0.1796 H 0 0 0 0 0 0 -0.8883 1.7106 0.3926 H 0 0 0 0 0 0 -1.3878 -7.4139 -1.7780 H 0 0 0 0 0 0 0.3236 -7.0141 -1.8850 H 0 0 0 0 0 0 -0.5182 -6.8978 -0.3420 H 0 0 0 0 0 0 -0.7384 -4.3886 0.5977 N 0 3 0 0 0 0 -0.4449 -5.1887 1.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 9 1 0 0 0 6 39 2 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 34 1 0 0 0 13 35 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 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00040813 > -58.2288 > 6.03125e-05 > 1 > ZINC00040813-47 $$$$ ZINC00046995 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.0359 0.9887 0.6733 C 0 0 0 0 0 0 0.7582 1.8152 0.7197 C 0 0 0 0 0 0 0.7668 2.9083 1.2792 O 0 0 0 0 0 0 -0.3240 1.2605 0.1478 N 0 0 0 0 0 0 -1.6324 1.8009 0.0323 C 0 0 0 0 0 0 -1.8889 3.1935 -0.0258 C 0 0 0 0 0 0 -3.2086 3.6675 -0.1621 C 0 0 0 0 0 0 -4.2746 2.7526 -0.2415 C 0 0 0 0 0 0 -4.0302 1.3667 -0.2048 C 0 0 0 0 0 0 -2.7094 0.8931 -0.0748 C 0 0 0 0 0 0 -5.9552 3.3582 -0.3867 S 0 0 0 0 0 0 -5.9245 4.6491 -1.0893 O 0 0 0 0 0 0 -6.8061 2.2578 -0.8632 O 0 0 0 0 0 0 -6.3847 3.6714 1.2624 N 0 0 0 0 0 0 -6.6406 2.5121 2.1407 C 0 0 0 0 0 0 -7.3988 2.9157 3.4156 C 0 0 0 0 0 0 -6.6890 4.0617 4.1513 C 0 0 0 0 0 0 -6.5912 5.2505 3.1852 C 0 0 0 0 0 0 -5.8198 4.8725 1.9107 C 0 0 0 0 0 0 -7.4468 4.4521 5.4236 C 0 0 0 0 0 0 -8.6206 4.7959 5.3829 O 0 0 0 0 0 0 -6.7943 4.4065 6.5781 N 0 0 0 0 0 0 2.3083 0.7593 -0.3568 H 0 0 0 0 0 0 2.8603 1.5408 1.1261 H 0 0 0 0 0 0 1.9102 0.0563 1.2232 H 0 0 0 0 0 0 -0.2030 0.3198 -0.1915 H 0 0 0 0 0 0 -1.0845 3.9134 0.0244 H 0 0 0 0 0 0 -3.4110 4.7277 -0.2081 H 0 0 0 0 0 0 -4.8590 0.6773 -0.2783 H 0 0 0 0 0 0 -2.5356 -0.1729 -0.0480 H 0 0 0 0 0 0 -7.2232 1.7665 1.5974 H 0 0 0 0 0 0 -5.6897 2.0430 2.3952 H 0 0 0 0 0 0 -7.5019 2.0508 4.0722 H 0 0 0 0 0 0 -8.4145 3.2161 3.1497 H 0 0 0 0 0 0 -5.6826 3.7390 4.4200 H 0 0 0 0 0 0 -6.1036 6.0958 3.6727 H 0 0 0 0 0 0 -7.5917 5.5934 2.9134 H 0 0 0 0 0 0 -4.7697 4.6921 2.1425 H 0 0 0 0 0 0 -5.8480 5.7104 1.2123 H 0 0 0 0 0 0 -5.8280 4.1296 6.6224 H 0 0 0 0 0 0 -7.3059 4.6679 7.4065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 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 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 20 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 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00046995 > -39.7049 > 7.66212e-05 > 1 > ZINC00046995-48 $$$$ ZINC00053036 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.5639 9.2912 4.1499 C 0 0 0 0 0 0 -3.0360 8.0304 3.4603 C 0 0 0 0 0 0 -3.9355 8.1156 2.3617 C 0 0 0 0 0 0 -4.3657 6.9714 1.7307 C 0 0 0 0 0 0 -3.9002 5.7821 2.1912 N 0 0 0 0 0 0 -3.0154 5.7299 3.2757 C 0 0 0 0 0 0 -2.6032 6.8479 3.8919 N 0 0 0 0 0 0 -2.7183 4.4643 3.5230 N 0 0 0 0 0 0 -3.4475 3.7988 2.5823 C 0 0 0 0 0 0 -4.1662 4.5337 1.7352 N 0 0 0 0 0 0 -3.3035 2.0086 2.3694 S 0 0 0 0 0 0 -4.5911 1.5198 1.8552 O 0 0 0 0 0 0 -2.7314 1.4381 3.5974 O 0 0 0 0 0 0 -2.1689 1.7844 1.0851 N 0 0 1 0 0 0 -0.7734 2.2898 1.0797 C 0 0 1 0 0 0 -0.1297 2.2216 2.4878 C 0 0 0 0 0 0 0.0124 1.3678 0.0787 C 0 0 0 0 0 0 -0.0759 -0.1372 0.4244 C 0 0 0 0 0 0 1.4970 1.7365 -0.1430 C 0 0 0 0 0 0 -0.7449 3.7494 0.5700 C 0 0 0 0 0 0 0.1480 4.5335 0.8641 O 0 0 0 0 0 0 -1.7495 4.1273 -0.2084 N 0 0 0 0 0 0 -5.3257 6.9804 0.5562 C 0 0 0 0 0 0 -2.0378 9.9353 3.4455 H 0 0 0 0 0 0 -3.4110 9.8405 4.5603 H 0 0 0 0 0 0 -1.8824 9.0563 4.9687 H 0 0 0 0 0 0 -4.2837 9.0867 2.0216 H 0 0 0 0 0 0 -2.1902 0.8020 0.8346 H 0 0 0 0 0 0 0.9257 2.4905 2.4641 H 0 0 0 0 0 0 -0.5879 2.9230 3.1837 H 0 0 0 0 0 0 -0.2011 1.2300 2.9324 H 0 0 0 0 0 0 -0.4640 1.4856 -0.8970 H 0 0 0 0 0 0 -1.1000 -0.5056 0.4680 H 0 0 0 0 0 0 0.4340 -0.7362 -0.3309 H 0 0 0 0 0 0 0.3992 -0.3611 1.3796 H 0 0 0 0 0 0 1.9411 1.1084 -0.9155 H 0 0 0 0 0 0 1.6262 2.7677 -0.4716 H 0 0 0 0 0 0 2.0926 1.5997 0.7591 H 0 0 0 0 0 0 -2.5013 3.4692 -0.3543 H 0 0 0 0 0 0 -1.7756 5.0692 -0.5570 H 0 0 0 0 0 0 -6.2197 6.4046 0.7984 H 0 0 0 0 0 0 -5.6305 7.9936 0.2956 H 0 0 0 0 0 0 -4.8568 6.5262 -0.3169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 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 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 16 29 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 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00053036 > 15_S_14_20_17_16 > -67.095 > 7.14456e-05 > 1 > 14_R_11_15_28 > 15_S_14_20_17_16 > 14_R_11_15_28 > 15_S_14_20_17_16 > ZINC00053036-49 $$$$ ZINC00053379 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.2221 0.4915 -0.5679 C 0 0 0 0 0 0 0.0049 0.7974 0.3004 C 0 0 0 0 0 0 -0.3856 1.1907 1.6487 N 0 0 0 0 0 0 -0.6744 2.4380 2.0407 C 0 0 0 0 0 0 -0.6380 3.4071 1.2851 O 0 0 0 0 0 0 -1.0666 2.6223 3.5098 C 0 0 2 0 0 0 -2.1480 2.7479 3.5881 H 0 0 0 0 0 0 -0.3322 3.7699 4.2104 C 0 0 2 0 0 0 0.7085 3.7878 3.8776 H 0 0 0 0 0 0 -0.4305 3.3705 5.6772 C 0 0 1 0 0 0 -1.2809 3.8483 6.1678 H 0 0 0 0 0 0 -0.6482 1.8385 5.6182 C 0 0 2 0 0 0 0.0665 1.2563 6.2032 H 0 0 0 0 0 0 -0.6600 1.4832 4.2665 O 0 0 0 0 0 0 -1.9807 1.4706 6.1885 N 0 0 0 0 0 0 -3.0351 0.7994 5.6009 C 0 0 0 0 0 0 -4.0749 0.5989 6.3681 N 0 0 0 0 0 0 -3.6903 1.1456 7.5852 C 0 0 0 0 0 0 -2.3794 1.6819 7.4898 C 0 0 0 0 0 0 -1.6819 2.2811 8.4943 N 0 0 0 0 0 0 -2.3901 2.3216 9.6277 C 0 0 0 0 0 0 -3.6268 1.8642 9.8558 N 0 0 0 0 0 0 -4.3059 1.2688 8.8538 C 0 0 0 0 0 0 -5.5362 0.8174 9.1102 N 0 0 0 0 0 0 0.7731 3.7426 6.3160 O 0 0 0 0 0 0 -0.9222 5.0435 4.0079 O 0 0 0 0 0 0 -0.9201 0.1795 -1.5681 H 0 0 0 0 0 0 -1.8262 -0.3085 -0.1392 H 0 0 0 0 0 0 -1.8566 1.3721 -0.6772 H 0 0 0 0 0 0 0.6421 -0.0851 0.3664 H 0 0 0 0 0 0 0.6086 1.5802 -0.1639 H 0 0 0 0 0 0 -0.4072 0.4855 2.3726 H 0 0 0 0 0 0 -3.0147 0.4584 4.5745 H 0 0 0 0 0 0 -1.8990 2.7861 10.4720 H 0 0 0 0 0 0 -6.0457 0.3712 8.3621 H 0 0 0 0 0 0 -5.9263 0.9319 10.0309 H 0 0 0 0 0 0 0.7760 4.6886 6.3492 H 0 0 0 0 0 0 -0.9060 5.2229 3.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00053379 > 6_S_14_4_8_7 > 8_S_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > 6.16093 > 5.63875e-05 > 1 > 6_S_14_4_8_7 > 8_S_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > 6_S_14_4_8_7 > 8_S_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > ZINC00053379-50 $$$$ ZINC00053531 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.9352 4.5602 -2.3261 C 0 0 0 0 0 0 -2.2075 3.4400 -3.0970 C 0 0 0 0 0 0 -0.8381 3.6602 -2.9614 O 0 0 0 0 0 0 -0.1873 3.0866 -1.9091 C 0 0 0 0 0 0 -0.7763 2.1686 -1.1134 C 0 0 0 0 0 0 -2.1447 1.6994 -1.4748 C 0 0 0 0 0 0 -2.7655 0.8487 -0.8393 O 0 0 0 0 0 0 -2.6569 2.1974 -2.6335 O 0 0 0 0 0 0 -0.0708 1.5437 0.1058 C 0 0 1 0 0 0 0.9870 1.7865 0.0022 H 0 0 0 0 0 0 -0.5277 2.2081 1.3697 C 0 0 0 0 0 0 0.0706 3.0736 2.2427 C 0 0 0 0 0 0 -0.8869 3.3457 3.2587 C 0 0 0 0 0 0 -1.9992 2.6245 2.9308 C 0 0 0 0 0 0 -1.7939 1.9230 1.7838 O 0 0 0 0 0 0 -0.1070 -0.0085 0.1824 C 0 0 1 0 0 0 -1.1119 -0.3593 0.4051 H 0 0 0 0 0 0 0.2500 -0.6135 -1.1135 C 0 0 0 0 0 0 0.5191 -1.0826 -2.1389 N 0 0 0 0 0 0 0.8039 -0.5356 1.3024 C 0 0 0 0 0 0 2.0117 -0.3289 1.2865 O 0 0 0 0 0 0 0.2565 -1.2084 2.3141 N 0 0 0 0 0 0 1.0605 3.5301 -1.7083 O 0 0 0 0 0 0 -2.5266 3.5006 -4.5946 C 0 0 0 0 0 0 -2.6430 5.5331 -2.7221 H 0 0 0 0 0 0 -4.0146 4.4474 -2.4325 H 0 0 0 0 0 0 -2.6827 4.5308 -1.2657 H 0 0 0 0 0 0 1.0760 3.4614 2.1578 H 0 0 0 0 0 0 -0.7757 3.9883 4.1202 H 0 0 0 0 0 0 -2.9748 2.5010 3.3793 H 0 0 0 0 0 0 -0.7400 -1.3496 2.3711 H 0 0 0 0 0 0 0.8723 -1.5321 3.0439 H 0 0 0 0 0 0 1.2577 4.1387 -2.4051 H 0 0 0 0 0 0 -1.9916 2.7079 -5.1189 H 0 0 0 0 0 0 -3.5969 3.3708 -4.7582 H 0 0 0 0 0 0 -2.2182 4.4622 -5.0054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00053531 > 9_S_11_5_16_10 > 16_S_20_18_9_17 > -19.8314 > 4.82165e-05 > 1 > 9_S_11_5_16_10 > 16_S_20_18_9_17 > 9_S_11_5_16_10 > 16_S_20_18_9_17 > ZINC00053531-51 $$$$ ZINC00053532 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0768 -0.3575 1.9776 C 0 0 0 0 0 0 2.2707 0.1102 0.5203 C 0 0 0 0 0 0 2.2818 1.5035 0.5237 O 0 0 0 0 0 0 1.0931 2.1607 0.3993 C 0 0 0 0 0 0 -0.0474 1.5230 0.0603 C 0 0 0 0 0 0 0.0341 0.0761 -0.2948 C 0 0 0 0 0 0 -0.9261 -0.5897 -0.6836 O 0 0 0 0 0 0 1.2820 -0.4691 -0.2847 O 0 0 0 0 0 0 -1.4105 2.2412 -0.0153 C 0 0 2 0 0 0 -1.1926 3.3068 -0.0924 H 0 0 0 0 0 0 -2.1525 2.0605 1.2710 C 0 0 0 0 0 0 -2.5142 2.9143 2.2755 C 0 0 0 0 0 0 -3.2178 2.1321 3.2327 C 0 0 0 0 0 0 -3.2340 0.8585 2.7401 C 0 0 0 0 0 0 -2.5877 0.7990 1.5448 O 0 0 0 0 0 0 -2.3066 1.9511 -1.2512 C 0 0 1 0 0 0 -2.7366 0.9537 -1.1794 H 0 0 0 0 0 0 -3.4887 2.8325 -1.2452 C 0 0 0 0 0 0 -4.4224 3.5203 -1.2351 N 0 0 0 0 0 0 -1.5453 2.0800 -2.5796 C 0 0 0 0 0 0 -1.0034 3.1306 -2.9005 O 0 0 0 0 0 0 -1.4453 1.0089 -3.3649 N 0 0 0 0 0 0 1.1374 3.4687 0.6842 O 0 0 0 0 0 0 3.6241 -0.3491 -0.0329 C 0 0 0 0 0 0 2.0956 -1.4467 2.0270 H 0 0 0 0 0 0 2.8784 0.0361 2.6030 H 0 0 0 0 0 0 1.1253 -0.0055 2.3775 H 0 0 0 0 0 0 -2.3022 3.9735 2.3134 H 0 0 0 0 0 0 -3.6609 2.4610 4.1616 H 0 0 0 0 0 0 -3.6434 -0.0781 3.0913 H 0 0 0 0 0 0 -1.8127 0.1150 -3.0698 H 0 0 0 0 0 0 -0.9422 1.1053 -4.2333 H 0 0 0 0 0 0 2.0382 3.6858 0.8733 H 0 0 0 0 0 0 3.7444 0.0040 -1.0576 H 0 0 0 0 0 0 4.4340 0.0561 0.5742 H 0 0 0 0 0 0 3.6853 -1.4378 -0.0253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00053532 > 9_R_11_5_16_10 > 16_S_20_18_9_17 > -22.4434 > 8.15319e-05 > 1 > 9_R_11_5_16_10 > 16_S_20_18_9_17 > 9_R_11_5_16_10 > 16_S_20_18_9_17 > ZINC00053532-52 $$$$ ZINC00053533 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8681 5.0968 -0.1642 C 0 0 0 0 0 0 3.5871 5.2287 -1.0131 C 0 0 0 0 0 0 2.5072 5.2813 -0.1325 O 0 0 0 0 0 0 1.8878 4.1166 0.2151 C 0 0 0 0 0 0 2.1798 2.9431 -0.3887 C 0 0 0 0 0 0 3.1329 2.9544 -1.5320 C 0 0 0 0 0 0 3.4969 1.9403 -2.1271 O 0 0 0 0 0 0 3.5435 4.1845 -1.9451 O 0 0 0 0 0 0 1.5594 1.5775 -0.0352 C 0 0 1 0 0 0 1.6837 0.9153 -0.8933 H 0 0 0 0 0 0 2.3102 0.9564 1.0999 C 0 0 0 0 0 0 3.1349 -0.1296 1.1951 C 0 0 0 0 0 0 3.5402 -0.2073 2.5561 C 0 0 0 0 0 0 2.9329 0.8384 3.1907 C 0 0 0 0 0 0 2.1799 1.5584 2.3156 O 0 0 0 0 0 0 0.0271 1.5722 0.2193 C 0 0 2 0 0 0 -0.1844 2.0629 1.1674 H 0 0 0 0 0 0 -0.4616 0.1955 0.4125 C 0 0 0 0 0 0 -0.8481 -0.8857 0.5722 N 0 0 0 0 0 0 -0.7780 2.2804 -0.8835 C 0 0 0 0 0 0 -0.4228 2.2385 -2.0558 O 0 0 0 0 0 0 -1.8597 2.9807 -0.5454 N 0 0 0 0 0 0 1.0132 4.2309 1.2225 O 0 0 0 0 0 0 3.5826 6.5383 -1.8090 C 0 0 0 0 0 0 5.7457 5.0810 -0.8112 H 0 0 0 0 0 0 4.9500 5.9430 0.5183 H 0 0 0 0 0 0 4.8514 4.1799 0.4258 H 0 0 0 0 0 0 3.4104 -0.7877 0.3829 H 0 0 0 0 0 0 4.1921 -0.9379 3.0129 H 0 0 0 0 0 0 2.9275 1.1969 4.2101 H 0 0 0 0 0 0 -2.1684 3.0482 0.4114 H 0 0 0 0 0 0 -2.3660 3.4360 -1.2896 H 0 0 0 0 0 0 1.0602 5.1257 1.5260 H 0 0 0 0 0 0 2.6633 6.6143 -2.3905 H 0 0 0 0 0 0 3.6406 7.3900 -1.1310 H 0 0 0 0 0 0 4.4334 6.5680 -2.4905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00053533 > 9_S_11_5_16_10 > 16_R_20_18_9_17 > -21.5641 > 9.97787e-05 > 1 > 9_S_11_5_16_10 > 16_R_20_18_9_17 > 9_S_11_5_16_10 > 16_R_20_18_9_17 > ZINC00053533-53 $$$$ ZINC00053534 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.3209 2.8726 -2.4315 C 0 0 0 0 0 0 4.9441 2.9527 -3.1234 C 0 0 0 0 0 0 4.4289 1.6589 -3.1856 O 0 0 0 0 0 0 3.6776 1.2094 -2.1396 C 0 0 0 0 0 0 3.2521 2.0307 -1.1564 C 0 0 0 0 0 0 3.5302 3.4895 -1.2878 C 0 0 0 0 0 0 3.1791 4.3291 -0.4602 O 0 0 0 0 0 0 4.1384 3.8749 -2.4433 O 0 0 0 0 0 0 2.4690 1.5294 0.0714 C 0 0 2 0 0 0 2.6270 0.4511 0.1073 H 0 0 0 0 0 0 0.9950 1.7287 -0.1161 C 0 0 0 0 0 0 -0.0387 0.8765 -0.3885 C 0 0 0 0 0 0 -1.2135 1.6760 -0.4486 C 0 0 0 0 0 0 -0.8094 2.9580 -0.2075 C 0 0 0 0 0 0 0.5337 3.0051 0.0020 O 0 0 0 0 0 0 2.9884 2.0436 1.4424 C 0 0 2 0 0 0 2.7587 3.0994 1.5684 H 0 0 0 0 0 0 4.4575 1.9470 1.5192 C 0 0 0 0 0 0 5.6144 1.8811 1.5635 N 0 0 0 0 0 0 2.3210 1.2988 2.6086 C 0 0 0 0 0 0 2.5135 0.1021 2.7883 O 0 0 0 0 0 0 1.5050 1.9725 3.4182 N 0 0 0 0 0 0 3.4275 -0.1065 -2.1470 O 0 0 0 0 0 0 5.0778 3.4536 -4.5655 C 0 0 0 0 0 0 6.9793 2.2073 -2.9904 H 0 0 0 0 0 0 6.7769 3.8622 -2.3881 H 0 0 0 0 0 0 6.2282 2.4870 -1.4154 H 0 0 0 0 0 0 0.0441 -0.1921 -0.5286 H 0 0 0 0 0 0 -2.2259 1.3541 -0.6461 H 0 0 0 0 0 0 -1.3190 3.9095 -0.1526 H 0 0 0 0 0 0 1.2914 2.9442 3.2544 H 0 0 0 0 0 0 1.0659 1.4606 4.1677 H 0 0 0 0 0 0 3.8471 -0.4675 -2.9141 H 0 0 0 0 0 0 4.0956 3.4895 -5.0377 H 0 0 0 0 0 0 5.5122 4.4537 -4.5784 H 0 0 0 0 0 0 5.7176 2.7814 -5.1378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00053534 > 9_R_11_5_16_10 > 16_R_20_18_9_17 > -20.3763 > 4.9763e-05 > 1 > 9_R_11_5_16_10 > 16_R_20_18_9_17 > 9_R_11_5_16_10 > 16_R_20_18_9_17 > ZINC00053534-54 $$$$ ZINC00056325 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -2.4787 0.7359 0.0317 C 0 0 0 0 0 0 -1.2406 1.5110 -0.3929 C 0 0 0 0 0 0 -1.3484 2.5055 -1.1043 O 0 0 0 0 0 0 -0.0669 1.0580 0.0538 N 0 0 0 0 0 0 1.2321 1.6926 -0.1465 C 0 0 1 0 0 0 1.1773 2.6884 0.2975 H 0 0 0 0 0 0 2.3228 0.8728 0.5680 C 0 0 2 0 0 0 3.2293 1.4765 0.6449 H 0 0 0 0 0 0 2.6206 -0.4344 -0.1796 C 0 0 1 0 0 0 1.7553 -1.0982 -0.1242 H 0 0 0 0 0 0 2.9299 -0.1492 -1.6642 C 0 0 2 0 0 0 3.8652 0.4068 -1.7548 H 0 0 0 0 0 0 1.8441 0.6015 -2.2064 O 0 0 0 0 0 0 1.6440 1.8650 -1.6338 C 0 0 2 0 0 0 0.8536 2.3617 -2.1936 H 0 0 0 0 0 0 2.8058 2.6434 -1.6619 O 0 0 0 0 0 0 3.0925 3.4310 -2.8200 C 0 0 0 0 0 0 2.1363 4.6367 -2.8854 C 0 0 0 0 0 0 4.5248 3.9286 -2.5809 C 0 0 0 0 0 0 3.0487 2.6039 -4.1188 C 0 0 0 0 0 0 3.0068 -1.4297 -2.5064 C 0 0 0 0 0 0 3.4170 -1.0745 -3.8098 O 0 0 0 0 0 0 3.7088 -1.0511 0.4899 O 0 0 0 0 0 0 1.9100 0.4788 1.8659 O 0 0 0 0 0 0 -2.5728 0.7308 1.1175 H 0 0 0 0 0 0 -3.3754 1.1951 -0.3855 H 0 0 0 0 0 0 -2.4264 -0.2932 -0.3234 H 0 0 0 0 0 0 -0.0567 0.3003 0.7209 H 0 0 0 0 0 0 2.1342 5.1888 -1.9450 H 0 0 0 0 0 0 2.4355 5.3310 -3.6712 H 0 0 0 0 0 0 1.1075 4.3468 -3.0975 H 0 0 0 0 0 0 5.2226 3.0950 -2.4959 H 0 0 0 0 0 0 4.8687 4.5647 -3.3971 H 0 0 0 0 0 0 4.5937 4.5078 -1.6595 H 0 0 0 0 0 0 2.0471 2.2328 -4.3363 H 0 0 0 0 0 0 3.3595 3.2031 -4.9752 H 0 0 0 0 0 0 3.7186 1.7459 -4.0620 H 0 0 0 0 0 0 3.7310 -2.1289 -2.0861 H 0 0 0 0 0 0 2.0422 -1.9380 -2.5397 H 0 0 0 0 0 0 2.8282 -0.3909 -4.1016 H 0 0 0 0 0 0 4.4901 -0.5401 0.3278 H 0 0 0 0 0 0 2.5026 -0.2233 2.1138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00056325 > 5_S_4_14_7_6 > 7_R_24_9_5_8 > 9_S_23_11_7_10 > 11_R_13_9_21_12 > 14_R_16_13_5_15 > -14.6965 > 8.57172e-05 > 1 > 5_S_4_14_7_6 > 7_R_24_9_5_8 > 9_S_23_11_7_10 > 11_R_13_9_21_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_R_24_9_5_8 > 9_S_23_11_7_10 > 11_R_13_9_21_12 > 14_R_16_13_5_15 > ZINC00056325-55 $$$$ ZINC00056328 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.2168 -0.1770 -6.2216 C 0 0 0 0 0 0 -4.6470 0.3932 -6.2051 C 0 0 0 0 0 0 -4.6158 1.7642 -6.5994 O 0 0 0 0 0 0 -3.7871 2.5591 -5.7513 C 0 0 0 0 0 0 -2.3530 1.9984 -5.7654 C 0 0 0 0 0 0 -2.3676 0.6033 -5.3204 N 0 0 0 0 0 0 -2.1264 0.2338 -3.9991 C 0 0 0 0 0 0 -2.4909 -0.9872 -3.6475 N 0 0 0 0 0 0 -2.2175 -1.2715 -2.3869 C 0 0 0 0 0 0 -1.6423 -0.4781 -1.5000 N 0 0 0 0 0 0 -1.4072 0.7416 -1.9760 C 0 0 0 0 0 0 -1.5445 1.1369 -3.2325 N 0 0 0 0 0 0 -0.7026 1.5766 -1.1267 N 0 0 0 0 0 0 -1.1289 2.7868 -0.6784 C 0 0 0 0 0 0 -2.2079 3.3065 -0.9320 O 0 0 0 0 0 0 -0.2753 3.4181 0.1250 N 0 0 0 0 0 0 0.5231 1.0450 -0.6817 N 0 0 0 0 0 0 -2.5431 -2.5547 -1.9532 N 0 0 0 0 0 0 -2.8581 -3.6536 -2.8674 C 0 0 0 0 0 0 -1.6106 -4.5345 -3.0629 C 0 0 0 0 0 0 -1.1739 -5.0317 -1.7984 O 0 0 0 0 0 0 -0.8701 -3.9886 -0.8733 C 0 0 0 0 0 0 -2.1143 -3.1057 -0.6669 C 0 0 0 0 0 0 -2.8088 -0.1237 -7.2312 H 0 0 0 0 0 0 -3.2288 -1.2356 -5.9619 H 0 0 0 0 0 0 -5.0944 0.2960 -5.2144 H 0 0 0 0 0 0 -5.2817 -0.1600 -6.8976 H 0 0 0 0 0 0 -4.1895 2.5748 -4.7368 H 0 0 0 0 0 0 -3.7934 3.5876 -6.1123 H 0 0 0 0 0 0 -1.7010 2.6221 -5.1534 H 0 0 0 0 0 0 -1.9463 2.0468 -6.7758 H 0 0 0 0 0 0 0.5902 2.9527 0.3431 H 0 0 0 0 0 0 -0.5401 4.3131 0.4975 H 0 0 0 0 0 0 0.3252 0.0812 -0.4128 H 0 0 0 0 0 0 1.1465 1.0085 -1.4850 H 0 0 0 0 0 0 -3.6687 -4.2475 -2.4443 H 0 0 0 0 0 0 -3.2223 -3.2998 -3.8320 H 0 0 0 0 0 0 -0.8084 -3.9717 -3.5433 H 0 0 0 0 0 0 -1.8427 -5.3776 -3.7139 H 0 0 0 0 0 0 -0.0287 -3.3966 -1.2370 H 0 0 0 0 0 0 -0.5622 -4.4335 0.0732 H 0 0 0 0 0 0 -1.9085 -2.3274 0.0682 H 0 0 0 0 0 0 -2.9254 -3.7015 -0.2473 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 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 18 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 17 1 0 0 0 14 15 2 0 0 0 14 16 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 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00056328 > -193.396 > 7.18986e-05 > 1 > ZINC00056328-56 $$$$ ZINC00057265 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -4.7342 -0.5546 3.6606 C 0 0 0 0 0 0 -5.3175 -1.7405 3.8727 N 0 0 0 0 0 0 -4.7659 -2.8529 3.3448 C 0 0 0 0 0 0 -3.5821 -2.7340 2.5781 C 0 0 0 0 0 0 -3.0791 -1.4143 2.4389 C 0 0 0 0 0 0 -3.6241 -0.2835 2.9657 N 0 0 0 0 0 0 -1.9478 -1.5247 1.6648 N 0 0 0 0 0 0 -1.8263 -2.8735 1.3976 C 0 0 0 0 0 0 -2.7643 -3.6320 1.9036 N 0 0 0 0 0 0 -1.0789 -0.3920 1.2482 C 0 0 2 0 0 0 -0.9013 0.1766 2.1643 H 0 0 0 0 0 0 -1.7685 0.4182 0.1297 C 0 0 2 0 0 0 -2.8151 0.1303 0.0133 H 0 0 0 0 0 0 -0.9403 0.0490 -1.0893 C 0 0 2 0 0 0 -1.3503 -0.8700 -1.5113 H 0 0 0 0 0 0 0.4478 -0.2790 -0.4986 C 0 0 2 0 0 0 1.0167 -0.9381 -1.1550 H 0 0 0 0 0 0 0.0909 -0.9558 0.7086 O 0 0 0 0 0 0 1.3290 0.9350 -0.1342 C 0 0 0 0 0 0 1.3830 1.9100 -0.8838 O 0 0 0 0 0 0 2.0174 0.8495 1.0116 N 0 0 0 0 0 0 2.8738 1.8580 1.5438 C 0 0 0 0 0 0 4.0856 1.4118 2.3340 C 0 0 0 0 0 0 2.9127 2.0267 3.0477 C 0 0 0 0 0 0 -0.9844 1.0482 -2.1037 O 0 0 0 0 0 0 -1.6954 1.8161 0.3287 O 0 0 0 0 0 0 -5.3691 -4.0223 3.5722 N 0 0 0 0 0 0 -5.2271 0.2969 4.1101 H 0 0 0 0 0 0 -1.0146 -3.2839 0.8111 H 0 0 0 0 0 0 1.8936 -0.0010 1.5415 H 0 0 0 0 0 0 2.9924 2.7692 0.9571 H 0 0 0 0 0 0 4.2508 0.3440 2.4649 H 0 0 0 0 0 0 4.9894 2.0121 2.2450 H 0 0 0 0 0 0 3.0331 3.0374 3.4338 H 0 0 0 0 0 0 2.2916 1.3710 3.6552 H 0 0 0 0 0 0 -0.2738 1.6624 -1.9216 H 0 0 0 0 0 0 -1.8959 2.2033 -0.5147 H 0 0 0 0 0 0 -4.9580 -4.8558 3.1790 H 0 0 0 0 0 0 -6.2103 -4.0491 4.1244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC00057265 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_S_18_19_14_17 > 21.9793 > 8.75522e-05 > 1 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_S_18_19_14_17 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_S_18_19_14_17 > ZINC00057265-57 $$$$ ZINC00077954 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 3.5613 -5.0175 2.5335 C 0 0 0 0 0 0 3.3838 -3.8441 1.5819 C 0 0 0 0 0 0 3.9065 -2.7608 1.8283 O 0 0 0 0 0 0 2.6500 -4.0596 0.4894 N 0 0 0 0 0 0 2.3320 -3.0803 -0.5443 C 0 0 1 0 0 0 3.1600 -2.3743 -0.6360 H 0 0 0 0 0 0 2.2019 -3.8265 -1.8966 C 0 0 0 0 0 0 1.8181 -5.1908 -1.7362 O 0 0 0 0 0 0 1.0641 -2.2885 -0.1912 C 0 0 0 0 0 0 -0.0110 -2.9191 0.0894 N 0 0 0 0 0 0 -1.0732 -2.0062 0.3889 O 0 0 0 0 0 0 1.2040 -0.8076 -0.2552 C 0 0 0 0 0 0 2.0629 -0.1219 0.6309 C 0 0 0 0 0 0 2.2024 1.2785 0.5565 C 0 0 0 0 0 0 1.4845 2.0252 -0.4058 C 0 0 0 0 0 0 0.6236 1.3372 -1.2919 C 0 0 0 0 0 0 0.4860 -0.0634 -1.2170 C 0 0 0 0 0 0 1.6290 3.4938 -0.4833 N 0 3 0 0 0 0 2.3816 4.0454 0.3133 O 0 0 0 0 0 0 0.9930 4.0930 -1.3449 O 0 5 0 0 0 0 4.0447 -5.8518 2.0256 H 0 0 0 0 0 0 4.1813 -4.7282 3.3824 H 0 0 0 0 0 0 2.5949 -5.3484 2.9137 H 0 0 0 0 0 0 2.2528 -4.9711 0.3005 H 0 0 0 0 0 0 1.5058 -3.3173 -2.5662 H 0 0 0 0 0 0 3.1692 -3.8192 -2.4011 H 0 0 0 0 0 0 1.6677 -5.5698 -2.5905 H 0 0 0 0 0 0 -1.7536 -2.5855 0.7031 H 0 0 0 0 0 0 2.6151 -0.6678 1.3828 H 0 0 0 0 0 0 2.8639 1.7805 1.2484 H 0 0 0 0 0 0 0.0585 1.8865 -2.0313 H 0 0 0 0 0 0 -0.1875 -0.5723 -1.8922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00077954 > 5_R_4_7_9_6 > 15.8741 > 0.000115266 > 1 > 5_R_4_7_9_6 > 5_R_4_7_9_6 > ZINC00077954-58 $$$$ ZINC00077960 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.8473 -4.2725 1.7776 C 0 0 0 0 0 0 -0.2946 -3.4849 1.1534 C 0 0 0 0 0 0 -1.4018 -3.4715 1.6838 O 0 0 0 0 0 0 -0.0285 -2.8317 0.0215 N 0 0 0 0 0 0 -0.9591 -2.0016 -0.7357 C 0 0 2 0 0 0 -1.9697 -2.3989 -0.6199 H 0 0 0 0 0 0 -0.5871 -2.1006 -2.2370 C 0 0 0 0 0 0 0.7912 -2.4048 -2.4423 O 0 0 0 0 0 0 -0.9531 -0.5519 -0.2281 C 0 0 0 0 0 0 0.1543 0.0801 -0.1492 N 0 0 0 0 0 0 -0.0519 1.4091 0.3435 O 0 0 0 0 0 0 -2.2931 0.0120 0.0932 C 0 0 0 0 0 0 -2.8191 1.0802 -0.6663 C 0 0 0 0 0 0 -4.0923 1.6103 -0.3761 C 0 0 0 0 0 0 -4.8691 1.0821 0.6808 C 0 0 0 0 0 0 -4.3409 0.0127 1.4400 C 0 0 0 0 0 0 -3.0670 -0.5155 1.1494 C 0 0 0 0 0 0 -6.2040 1.6376 0.9860 N 0 3 0 0 0 0 -6.8354 1.1508 1.9185 O 0 0 0 0 0 0 -6.6212 2.5571 0.2886 O 0 5 0 0 0 0 1.6729 -3.6081 2.0325 H 0 0 0 0 0 0 0.5136 -4.7679 2.6897 H 0 0 0 0 0 0 1.2085 -5.0345 1.0871 H 0 0 0 0 0 0 0.8876 -2.8824 -0.4056 H 0 0 0 0 0 0 -1.1676 -2.9027 -2.6950 H 0 0 0 0 0 0 -0.8536 -1.1878 -2.7737 H 0 0 0 0 0 0 0.9797 -2.3646 -3.3691 H 0 0 0 0 0 0 0.8349 1.7131 0.4793 H 0 0 0 0 0 0 -2.2319 1.5053 -1.4682 H 0 0 0 0 0 0 -4.4711 2.4326 -0.9662 H 0 0 0 0 0 0 -4.9125 -0.4065 2.2560 H 0 0 0 0 0 0 -2.6822 -1.3260 1.7520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00077960 > 5_S_4_7_9_6 > 15.8741 > 7.26227e-05 > 1 > 5_S_4_7_9_6 > 5_S_4_7_9_6 > ZINC00077960-59 $$$$ ZINC00079428 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.1867 -0.1987 4.2333 C 0 0 0 0 0 0 2.9760 0.3953 4.8020 N 0 0 0 0 0 0 1.8239 0.5551 3.9856 C 0 0 0 0 0 0 0.7108 1.1040 4.5262 C 0 0 0 0 0 0 0.6654 1.5597 5.9168 C 0 0 0 0 0 0 -0.3142 2.0967 6.4268 O 0 0 0 0 0 0 1.8113 1.3461 6.5900 N 0 0 0 0 0 0 1.8277 1.6370 7.5523 H 0 0 0 0 0 0 2.9551 0.7909 6.1126 C 0 0 0 0 0 0 3.9243 0.6638 6.8584 O 0 0 0 0 0 0 -0.2642 1.1502 3.5290 N 0 0 0 0 0 0 0.3580 0.6166 2.4411 C 0 0 0 0 0 0 1.6244 0.2484 2.6480 N 0 0 0 0 0 0 -0.2578 0.4879 1.1945 N 0 0 0 0 0 0 0.4816 0.6357 -0.0599 C 0 0 0 0 0 0 -0.2649 1.5308 -1.0629 C 0 0 0 0 0 0 -1.6629 0.9679 -1.3673 C 0 0 0 0 0 0 -2.4076 0.7517 -0.0391 C 0 0 0 0 0 0 -1.5689 -0.1057 0.9238 C 0 0 0 0 0 0 -2.4424 1.9112 -2.2880 C 0 0 0 0 0 0 -2.7619 3.0356 -1.9238 O 0 0 0 0 0 0 -2.7666 1.4724 -3.4970 N 0 0 0 0 0 0 -1.6106 1.6988 3.6502 C 0 0 0 0 0 0 -2.5603 0.7656 4.3801 C 0 0 0 0 0 0 -3.2490 1.0944 5.4835 C 0 0 0 0 0 0 5.0188 0.5038 4.2933 H 0 0 0 0 0 0 4.4635 -1.0992 4.7829 H 0 0 0 0 0 0 4.0634 -0.4762 3.1864 H 0 0 0 0 0 0 0.6668 -0.3505 -0.4876 H 0 0 0 0 0 0 1.4630 1.0681 0.1425 H 0 0 0 0 0 0 -0.3459 2.5406 -0.6558 H 0 0 0 0 0 0 0.3145 1.6171 -1.9828 H 0 0 0 0 0 0 -1.5467 0.0010 -1.8582 H 0 0 0 0 0 0 -2.6342 1.7132 0.4243 H 0 0 0 0 0 0 -3.3678 0.2686 -0.2233 H 0 0 0 0 0 0 -2.1148 -0.2706 1.8491 H 0 0 0 0 0 0 -1.4173 -1.0981 0.4966 H 0 0 0 0 0 0 -2.5030 0.5509 -3.8028 H 0 0 0 0 0 0 -3.2783 2.1018 -4.0951 H 0 0 0 0 0 0 -1.5508 2.6565 4.1680 H 0 0 0 0 0 0 -2.0048 1.9293 2.6626 H 0 0 0 0 0 0 -2.6791 -0.2259 3.9694 H 0 0 0 0 0 0 -3.1550 2.0740 5.9313 H 0 0 0 0 0 0 -3.9136 0.3885 5.9595 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 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 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00079428 > -61.0275 > 8.51819e-05 > 1 > ZINC00079428-60 $$$$ ZINC00079428 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.0839 -0.5547 4.5455 C 0 0 0 0 0 0 2.8996 0.2115 4.9473 N 0 0 0 0 0 0 1.8398 0.4501 4.0326 C 0 0 0 0 0 0 0.7464 1.1521 4.3981 C 0 0 0 0 0 0 0.6526 1.7032 5.7842 C 0 0 0 0 0 0 -0.2986 2.3701 6.1734 O 0 0 0 0 0 0 1.7105 1.4073 6.5608 N 0 0 0 0 0 0 1.6799 1.7589 7.5054 H 0 0 0 0 0 0 2.8144 0.6988 6.2229 C 0 0 0 0 0 0 3.6986 0.5131 7.0485 O 0 0 0 0 0 0 -0.1021 1.2250 3.3217 N 0 0 0 0 0 0 0.4870 0.5514 2.3080 C 0 0 0 0 0 0 0.0131 0.3593 1.0737 N 0 0 0 0 0 0 0.5698 1.0457 -0.0896 C 0 0 0 0 0 0 -0.5125 1.8602 -0.8122 C 0 0 0 0 0 0 -1.7177 0.9813 -1.2042 C 0 0 0 0 0 0 -2.2458 0.2379 0.0398 C 0 0 0 0 0 0 -1.1272 -0.5107 0.7846 C 0 0 0 0 0 0 -2.8263 1.8477 -1.8101 C 0 0 0 0 0 0 -3.3252 2.7613 -1.1661 O 0 0 0 0 0 0 -3.2292 1.5838 -3.0457 N 0 0 0 0 0 0 -1.3999 1.9147 3.2367 C 0 0 0 0 0 0 -2.5377 1.0750 3.7801 C 0 0 0 0 0 0 -3.2156 1.3570 4.9023 C 0 0 0 0 0 0 4.9876 0.0467 4.6652 H 0 0 0 0 0 0 4.1964 -1.4417 5.1726 H 0 0 0 0 0 0 4.0485 -0.8888 3.5094 H 0 0 0 0 0 0 0.9966 0.3089 -0.7722 H 0 0 0 0 0 0 1.3845 1.7082 0.2080 H 0 0 0 0 0 0 -0.8400 2.6791 -0.1683 H 0 0 0 0 0 0 -0.0900 2.3293 -1.7021 H 0 0 0 0 0 0 -1.3889 0.2454 -1.9390 H 0 0 0 0 0 0 -2.7341 0.9413 0.7146 H 0 0 0 0 0 0 -3.0235 -0.4682 -0.2553 H 0 0 0 0 0 0 -1.5191 -0.9488 1.7035 H 0 0 0 0 0 0 -0.7809 -1.3455 0.1733 H 0 0 0 0 0 0 -2.8287 0.8349 -3.5856 H 0 0 0 0 0 0 -3.9607 2.1655 -3.4264 H 0 0 0 0 0 0 -1.3270 2.8535 3.7878 H 0 0 0 0 0 0 -1.5973 2.1942 2.2017 H 0 0 0 0 0 0 -2.8139 0.1989 3.2118 H 0 0 0 0 0 0 -2.9788 2.2248 5.5026 H 0 0 0 0 0 0 -4.0248 0.7250 5.2402 H 0 0 0 0 0 0 1.6769 0.0864 2.7231 N 0 3 0 0 0 0 2.3075 -0.4524 2.1459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 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 22 1 0 0 0 12 13 1 0 0 0 12 44 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00079428 > -42.5234 > 8.02252e-05 > 1 > ZINC00079428-61 $$$$ ZINC00079435 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.0906 -0.6560 0.6007 C 0 0 0 0 0 0 -0.7884 0.3733 -0.2681 C 0 0 0 0 0 0 -1.6101 0.0031 -1.2643 C 0 0 0 0 0 0 -0.5007 1.8356 0.0481 C 0 0 0 0 0 0 -0.9378 2.2214 1.3882 N 0 0 0 0 0 0 -0.2001 2.2302 2.5731 C 0 0 0 0 0 0 1.2108 1.9258 2.8157 C 0 0 0 0 0 0 2.0055 1.6290 1.9280 O 0 0 0 0 0 0 1.5633 2.0070 4.1121 N 0 0 0 0 0 0 2.5235 1.8031 4.3302 H 0 0 0 0 0 0 0.7680 2.3367 5.1623 C 0 0 0 0 0 0 1.2429 2.3665 6.2960 O 0 0 0 0 0 0 -0.5452 2.6262 4.9047 N 0 0 0 0 0 0 -1.0461 2.5692 3.5761 C 0 0 0 0 0 0 -2.3248 2.8067 3.0908 N 0 0 0 0 0 0 -2.1785 2.6044 1.7814 C 0 0 0 0 0 0 -3.2153 2.7657 0.8710 N 0 0 0 0 0 0 -3.2945 3.8646 -0.0900 C 0 0 0 0 0 0 -3.7970 3.4003 -1.4664 C 0 0 0 0 0 0 -5.1484 2.6702 -1.3573 C 0 0 0 0 0 0 -5.0514 1.5725 -0.2830 C 0 0 0 0 0 0 -4.5227 2.1407 1.0427 C 0 0 0 0 0 0 -5.5465 2.0663 -2.7069 C 0 0 0 0 0 0 -4.8164 1.2718 -3.2868 O 0 0 0 0 0 0 -6.7075 2.4316 -3.2338 N 0 0 0 0 0 0 -1.4455 2.9890 6.0003 C 0 0 0 0 0 0 -0.4100 -0.5647 1.6386 H 0 0 0 0 0 0 -0.3118 -1.6719 0.2721 H 0 0 0 0 0 0 0.9900 -0.5178 0.5571 H 0 0 0 0 0 0 -1.8029 -1.0382 -1.4767 H 0 0 0 0 0 0 -2.1107 0.7275 -1.8892 H 0 0 0 0 0 0 0.5641 2.0304 -0.0667 H 0 0 0 0 0 0 -0.9906 2.4761 -0.6830 H 0 0 0 0 0 0 -3.9593 4.6309 0.3115 H 0 0 0 0 0 0 -2.3169 4.3379 -0.1904 H 0 0 0 0 0 0 -3.0513 2.7511 -1.9236 H 0 0 0 0 0 0 -3.8916 4.2597 -2.1310 H 0 0 0 0 0 0 -5.9037 3.3918 -1.0442 H 0 0 0 0 0 0 -4.3915 0.7709 -0.6192 H 0 0 0 0 0 0 -6.0287 1.1155 -0.1241 H 0 0 0 0 0 0 -4.4432 1.3396 1.7796 H 0 0 0 0 0 0 -5.2203 2.8704 1.4562 H 0 0 0 0 0 0 -7.3109 3.0817 -2.7587 H 0 0 0 0 0 0 -6.9607 2.0278 -4.1217 H 0 0 0 0 0 0 -1.0647 3.8601 6.5350 H 0 0 0 0 0 0 -2.4501 3.2299 5.6525 H 0 0 0 0 0 0 -1.5293 2.1656 6.7105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 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 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00079435 > -64.4165 > 8.58044e-05 > 1 > ZINC00079435-62 $$$$ ZINC00079435 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3183 -0.6320 0.6287 C 0 0 0 0 0 0 -0.8919 0.4140 -0.3087 C 0 0 0 0 0 0 -1.6435 0.0654 -1.3652 C 0 0 0 0 0 0 -0.5637 1.8663 0.0087 C 0 0 0 0 0 0 -0.9658 2.2609 1.3735 N 0 0 0 0 0 0 -0.2155 2.2447 2.5248 C 0 0 0 0 0 0 1.2169 1.9036 2.7842 C 0 0 0 0 0 0 1.9982 1.5902 1.8945 O 0 0 0 0 0 0 1.5701 1.9769 4.0800 N 0 0 0 0 0 0 2.5296 1.7504 4.2923 H 0 0 0 0 0 0 0.7911 2.3208 5.1330 C 0 0 0 0 0 0 1.2626 2.3406 6.2622 O 0 0 0 0 0 0 -0.5164 2.6389 4.8874 N 0 0 0 0 0 0 -1.0128 2.5908 3.5577 C 0 0 0 0 0 0 -2.2128 2.6526 1.7214 C 0 0 0 0 0 0 -3.2626 2.8385 0.9154 N 0 0 0 0 0 0 -3.3185 3.9234 -0.0650 C 0 0 0 0 0 0 -3.7963 3.4249 -1.4378 C 0 0 0 0 0 0 -5.1128 2.6262 -1.3464 C 0 0 0 0 0 0 -4.9891 1.5318 -0.2667 C 0 0 0 0 0 0 -4.5153 2.1039 1.0764 C 0 0 0 0 0 0 -5.4328 1.9894 -2.7028 C 0 0 0 0 0 0 -4.6631 1.1838 -3.2104 O 0 0 0 0 0 0 -6.5603 2.3328 -3.3106 N 0 0 0 0 0 0 -1.3886 3.0168 6.0044 C 0 0 0 0 0 0 -0.7235 -0.5247 1.6337 H 0 0 0 0 0 0 -0.5520 -1.6403 0.2841 H 0 0 0 0 0 0 0.7676 -0.5444 0.6736 H 0 0 0 0 0 0 -1.8677 -0.9695 -1.5810 H 0 0 0 0 0 0 -2.0539 0.7980 -2.0447 H 0 0 0 0 0 0 0.5080 2.0250 -0.1088 H 0 0 0 0 0 0 -1.0381 2.5323 -0.7101 H 0 0 0 0 0 0 -4.0019 4.6913 0.3009 H 0 0 0 0 0 0 -2.3439 4.4045 -0.1650 H 0 0 0 0 0 0 -3.0185 2.8115 -1.8908 H 0 0 0 0 0 0 -3.9257 4.2741 -2.1106 H 0 0 0 0 0 0 -5.9162 3.3073 -1.0633 H 0 0 0 0 0 0 -4.2906 0.7598 -0.5935 H 0 0 0 0 0 0 -5.9487 1.0290 -0.1367 H 0 0 0 0 0 0 -4.3919 1.2877 1.7905 H 0 0 0 0 0 0 -5.2767 2.7708 1.4842 H 0 0 0 0 0 0 -7.2002 2.9957 -2.9059 H 0 0 0 0 0 0 -6.7524 1.9036 -4.2035 H 0 0 0 0 0 0 -0.9794 3.8789 6.5357 H 0 0 0 0 0 0 -2.3991 3.2767 5.6920 H 0 0 0 0 0 0 -1.4662 2.1975 6.7223 H 0 0 0 0 0 0 -2.2598 2.8361 3.0515 N 0 3 0 0 0 0 -3.0860 3.1267 3.5551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 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 25 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 47 2 0 0 0 16 21 1 0 0 0 16 17 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC00079435 > -48.3152 > 7.12235e-05 > 1 > ZINC00079435-63 $$$$ ZINC00104951 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.2284 9.2746 -2.3000 C 0 0 0 0 0 0 1.5118 7.7920 -2.4890 C 0 0 0 0 0 0 1.7739 7.3506 -3.6037 O 0 0 0 0 0 0 1.4707 7.0292 -1.3945 N 0 0 0 0 0 0 1.6895 5.5892 -1.3597 C 0 0 1 0 0 0 2.2200 5.2416 -2.2490 H 0 0 0 0 0 0 2.5183 5.2667 -0.1022 C 0 0 2 0 0 0 3.5358 5.6362 -0.2427 H 0 0 0 0 0 0 2.5787 3.7574 0.2034 C 0 0 2 0 0 0 3.2610 3.2827 -0.5046 H 0 0 0 0 0 0 1.1800 3.1034 0.0842 C 0 0 1 0 0 0 0.5355 3.4424 0.8986 H 0 0 0 0 0 0 0.6142 3.4693 -1.1670 O 0 0 0 0 0 0 0.3435 4.8346 -1.2843 C 0 0 2 0 0 0 -0.2416 5.1920 -0.4326 H 0 0 0 0 0 0 -0.3587 5.0897 -2.4587 O 0 0 0 0 0 0 -1.6731 4.6824 -2.5490 C 0 0 0 0 0 0 -2.3590 3.9325 -1.5595 C 0 0 0 0 0 0 -3.7056 3.5623 -1.7482 C 0 0 0 0 0 0 -4.3888 3.9342 -2.9250 C 0 0 0 0 0 0 -3.7099 4.6795 -3.9123 C 0 0 0 0 0 0 -2.3638 5.0468 -3.7214 C 0 0 0 0 0 0 -5.8047 3.5409 -3.1157 C 0 0 0 0 0 0 -6.4740 3.8270 -4.1075 O 0 0 0 0 0 0 1.2271 1.5697 0.0628 C 0 0 0 0 0 0 -0.0998 1.0899 0.0442 O 0 0 0 0 0 0 3.0933 3.6323 1.5257 O 0 0 0 0 0 0 1.9964 5.9222 1.0439 O 0 0 0 0 0 0 1.9422 9.7162 -1.6049 H 0 0 0 0 0 0 1.3093 9.8000 -3.2520 H 0 0 0 0 0 0 0.2202 9.4234 -1.9140 H 0 0 0 0 0 0 1.3064 7.4482 -0.4897 H 0 0 0 0 0 0 -1.8735 3.6222 -0.6470 H 0 0 0 0 0 0 -4.2083 2.9893 -0.9819 H 0 0 0 0 0 0 -4.2189 4.9713 -4.8208 H 0 0 0 0 0 0 -1.8501 5.6164 -4.4830 H 0 0 0 0 0 0 -6.2249 2.9637 -2.2917 H 0 0 0 0 0 0 1.7261 1.1816 0.9512 H 0 0 0 0 0 0 1.7697 1.2017 -0.8094 H 0 0 0 0 0 0 -0.5172 1.4679 -0.7199 H 0 0 0 0 0 0 3.2515 2.7177 1.7132 H 0 0 0 0 0 0 2.3729 5.4250 1.7677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00104951 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 9.9553 > 4.39158e-05 > 1 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > ZINC00104951-64 $$$$ ZINC00104953 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.6493 1.3442 0.1587 C 0 0 0 0 0 0 -1.3690 2.1591 0.1284 C 0 0 0 0 0 0 -1.4384 3.5638 0.2238 C 0 0 0 0 0 0 -0.2658 4.3417 0.1976 C 0 0 0 0 0 0 1.0028 3.7222 0.0758 C 0 0 0 0 0 0 1.0629 2.3186 -0.0174 C 0 0 0 0 0 0 -0.1075 1.5314 0.0067 C 0 0 0 0 0 0 0.0098 0.0215 -0.0989 C 0 0 0 0 0 0 2.2086 4.3909 0.0426 O 0 0 0 0 0 0 2.2078 5.7809 0.0633 C 0 0 2 0 0 0 1.5481 6.1307 -0.7350 H 0 0 0 0 0 0 3.6509 6.2871 -0.1919 C 0 0 1 0 0 0 3.9381 5.9775 -1.1992 H 0 0 0 0 0 0 3.6140 7.8281 -0.1403 C 0 0 1 0 0 0 3.0486 8.1929 -1.0004 H 0 0 0 0 0 0 2.9669 8.3444 1.1548 C 0 0 2 0 0 0 3.6045 8.1120 2.0101 H 0 0 0 0 0 0 1.5883 7.6739 1.3510 C 0 0 1 0 0 0 0.8984 7.9883 0.5646 H 0 0 0 0 0 0 1.7810 6.2649 1.3059 O 0 0 0 0 0 0 0.9702 7.9425 2.7294 C 0 0 0 0 0 0 -0.3163 7.3639 2.7547 O 0 0 0 0 0 0 2.8690 9.7534 1.0162 O 0 0 0 0 0 0 4.9099 8.3921 -0.1855 O 0 0 0 0 0 0 4.6176 5.7531 0.7677 N 0 0 0 0 0 0 5.3017 4.6165 0.6085 C 0 0 0 0 0 0 5.1748 3.8813 -0.3665 O 0 0 0 0 0 0 6.2897 4.2587 1.7086 C 0 0 0 0 0 0 -2.6419 0.6535 1.0021 H 0 0 0 0 0 0 -3.5269 1.9834 0.2579 H 0 0 0 0 0 0 -2.7570 0.7688 -0.7609 H 0 0 0 0 0 0 -2.3953 4.0560 0.3190 H 0 0 0 0 0 0 -0.3700 5.4121 0.2783 H 0 0 0 0 0 0 2.0321 1.8494 -0.1103 H 0 0 0 0 0 0 -0.4078 -0.4570 0.7870 H 0 0 0 0 0 0 -0.5243 -0.3427 -0.9766 H 0 0 0 0 0 0 1.0505 -0.2911 -0.1881 H 0 0 0 0 0 0 1.5847 7.5248 3.5285 H 0 0 0 0 0 0 0.8731 9.0131 2.9117 H 0 0 0 0 0 0 -0.2085 6.4374 2.5766 H 0 0 0 0 0 0 2.5096 10.1223 1.8102 H 0 0 0 0 0 0 4.7800 9.3201 -0.0274 H 0 0 0 0 0 0 4.8439 6.3373 1.5529 H 0 0 0 0 0 0 5.7735 4.1386 2.6608 H 0 0 0 0 0 0 6.7931 3.3205 1.4736 H 0 0 0 0 0 0 7.0473 5.0356 1.8098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00104953 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_S_24_16_12_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > 3.26631 > 8.77969e-05 > 1 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_S_24_16_12_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_S_24_16_12_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > ZINC00104953-65 $$$$ ZINC00104975 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.2952 0.0258 -5.5892 C 0 0 0 0 0 0 5.5727 0.5585 -4.4901 O 0 0 0 0 0 0 6.1973 1.4741 -3.6688 C 0 0 0 0 0 0 7.5604 1.8412 -3.7990 C 0 0 0 0 0 0 8.1398 2.7787 -2.9196 C 0 0 0 0 0 0 7.3529 3.3563 -1.9035 C 0 0 0 0 0 0 5.9998 2.9976 -1.7670 C 0 0 0 0 0 0 5.4118 2.0513 -2.6443 C 0 0 0 0 0 0 4.0912 1.6520 -2.5779 O 0 0 0 0 0 0 3.3682 1.9236 -1.4218 C 0 0 2 0 0 0 3.9667 1.5858 -0.5713 H 0 0 0 0 0 0 2.0461 1.1353 -1.4910 C 0 0 1 0 0 0 2.2772 0.0722 -1.5787 H 0 0 0 0 0 0 1.2291 1.4045 -0.2097 C 0 0 1 0 0 0 1.6651 0.8517 0.6243 H 0 0 0 0 0 0 1.1449 2.9029 0.1577 C 0 0 1 0 0 0 0.8244 2.9904 1.1971 H 0 0 0 0 0 0 2.5074 3.6127 -0.0132 C 0 0 1 0 0 0 3.1750 3.2491 0.7710 H 0 0 0 0 0 0 3.0463 3.2735 -1.2902 O 0 0 0 0 0 0 2.4320 5.1441 0.0888 C 0 0 0 0 0 0 3.7084 5.6579 0.4285 O 0 0 0 0 0 0 0.1310 3.5122 -0.6185 O 0 0 0 0 0 0 -0.0755 0.9247 -0.4885 O 0 0 0 0 0 0 1.2613 1.5241 -2.6083 O 0 0 0 0 0 0 9.5649 3.1510 -3.0725 C 0 0 0 0 0 0 10.1528 3.9466 -2.3415 O 0 0 0 0 0 0 6.6335 0.8130 -6.2643 H 0 0 0 0 0 0 7.1519 -0.5612 -5.2560 H 0 0 0 0 0 0 5.6437 -0.6375 -6.1581 H 0 0 0 0 0 0 8.1787 1.4094 -4.5707 H 0 0 0 0 0 0 7.7822 4.0838 -1.2279 H 0 0 0 0 0 0 5.4306 3.4809 -0.9871 H 0 0 0 0 0 0 2.0745 5.5748 -0.8479 H 0 0 0 0 0 0 1.7266 5.4387 0.8670 H 0 0 0 0 0 0 3.7022 6.5929 0.2855 H 0 0 0 0 0 0 -0.5436 2.8427 -0.6827 H 0 0 0 0 0 0 -0.0892 0.9071 -1.4473 H 0 0 0 0 0 0 1.4454 2.4502 -2.7330 H 0 0 0 0 0 0 10.0726 2.6560 -3.9007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 M END > ZINC00104975 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 45.5825 > 5.64514e-05 > 1 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC00104975-66 $$$$ ZINC00110885 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.8967 1.9993 0.7264 C 0 0 0 0 0 0 -6.6591 1.3988 -0.4690 C 0 0 0 0 0 0 -6.7300 -0.0195 -0.3256 O 0 0 0 0 0 0 -5.4415 -0.6266 -0.2408 C 0 0 0 0 0 0 -4.6750 -0.0375 0.9573 C 0 0 0 0 0 0 -4.5575 1.4125 0.7982 N 0 0 0 0 0 0 -3.4224 2.0371 0.2831 C 0 0 0 0 0 0 -3.5433 3.3151 -0.0276 N 0 0 0 0 0 0 -2.4329 3.8366 -0.5188 C 0 0 0 0 0 0 -1.2852 3.2167 -0.7163 N 0 0 0 0 0 0 -1.3071 1.9501 -0.3356 C 0 0 0 0 0 0 -2.3492 1.2814 0.1410 N 0 0 0 0 0 0 -0.1240 1.2321 -0.5043 N 0 0 0 0 0 0 0.1164 0.0123 0.2605 C 0 0 0 0 0 0 0.2379 0.2560 1.7662 C 0 0 0 0 0 0 0.4188 1.3804 2.2191 O 0 0 0 0 0 0 0.1457 -0.7931 2.5707 N 0 0 0 0 0 0 0.9421 1.7666 -1.1355 C 0 0 0 0 0 0 1.8834 2.1673 -1.6777 N 0 0 0 0 0 0 -2.4807 5.1843 -0.8720 N 0 0 0 0 0 0 -3.5544 6.0818 -0.4432 C 0 0 0 0 0 0 -3.1162 6.8416 0.8223 C 0 0 0 0 0 0 -1.9227 7.5741 0.5475 O 0 0 0 0 0 0 -0.8529 6.7342 0.1143 C 0 0 0 0 0 0 -1.2805 5.9741 -1.1548 C 0 0 0 0 0 0 -6.4300 1.7835 1.6524 H 0 0 0 0 0 0 -5.8695 3.0862 0.6468 H 0 0 0 0 0 0 -6.1726 1.6582 -1.4108 H 0 0 0 0 0 0 -7.6713 1.8016 -0.5113 H 0 0 0 0 0 0 -4.8904 -0.4724 -1.1700 H 0 0 0 0 0 0 -5.5648 -1.7027 -0.1175 H 0 0 0 0 0 0 -3.7039 -0.5218 1.0598 H 0 0 0 0 0 0 -5.2118 -0.2512 1.8818 H 0 0 0 0 0 0 -0.6807 -0.7055 0.0626 H 0 0 0 0 0 0 1.0396 -0.4541 -0.0845 H 0 0 0 0 0 0 -0.0129 -1.7163 2.2035 H 0 0 0 0 0 0 0.2226 -0.6237 3.5611 H 0 0 0 0 0 0 -3.7686 6.7895 -1.2444 H 0 0 0 0 0 0 -4.4881 5.5503 -0.2592 H 0 0 0 0 0 0 -2.9529 6.1533 1.6535 H 0 0 0 0 0 0 -3.8953 7.5379 1.1330 H 0 0 0 0 0 0 -0.5724 6.0400 0.9085 H 0 0 0 0 0 0 0.0212 7.3519 -0.0927 H 0 0 0 0 0 0 -0.4573 5.3600 -1.5208 H 0 0 0 0 0 0 -1.4995 6.6821 -1.9543 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 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 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 3 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00110885 > -256.486 > 9.59014e-05 > 1 > ZINC00110885-67 $$$$ ZINC00112982 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.2698 2.4992 0.6831 C 0 0 0 0 0 0 -5.0402 3.3997 0.6395 C 0 0 0 0 0 0 -5.1828 4.6030 0.8483 O 0 0 0 0 0 0 -3.7231 2.7647 0.3431 C 0 0 0 0 0 0 -2.5614 3.5679 0.3116 C 0 0 0 0 0 0 -1.3012 3.0036 0.0343 C 0 0 0 0 0 0 -1.1774 1.6182 -0.2185 C 0 0 0 0 0 0 -2.3342 0.8135 -0.1825 C 0 0 0 0 0 0 -3.5956 1.3780 0.0931 C 0 0 0 0 0 0 0.0043 1.0265 -0.4915 N 0 0 0 0 0 0 1.2691 1.7390 -0.5295 C 0 0 2 0 0 0 1.1445 2.6105 -1.1789 H 0 0 0 0 0 0 2.3434 0.7875 -1.0827 C 0 0 2 0 0 0 2.3909 -0.0951 -0.4417 H 0 0 0 0 0 0 3.7111 1.4968 -1.1047 C 0 0 2 0 0 0 4.4902 0.7552 -1.2902 H 0 0 0 0 0 0 4.0078 2.2333 0.2149 C 0 0 2 0 0 0 4.3045 1.5195 0.9846 H 0 0 0 0 0 0 2.7786 3.0409 0.6983 C 0 0 1 0 0 0 2.5830 3.8636 0.0065 H 0 0 0 0 0 0 1.6633 2.1507 0.7347 O 0 0 0 0 0 0 2.9592 3.6078 2.1159 C 0 0 0 0 0 0 1.9854 4.6065 2.3689 O 0 0 0 0 0 0 5.0847 3.0874 -0.0991 O 0 0 0 0 0 0 3.7308 2.4015 -2.2000 O 0 0 0 0 0 0 2.0049 0.4198 -2.4052 O 0 0 0 0 0 0 -6.1534 1.7347 1.4505 H 0 0 0 0 0 0 -7.1561 3.0886 0.9173 H 0 0 0 0 0 0 -6.4226 2.0183 -0.2824 H 0 0 0 0 0 0 -2.6291 4.6293 0.5078 H 0 0 0 0 0 0 -0.4383 3.6541 0.0416 H 0 0 0 0 0 0 -2.2686 -0.2478 -0.3723 H 0 0 0 0 0 0 -4.4558 0.7259 0.1076 H 0 0 0 0 0 0 0.0656 0.0445 -0.2657 H 0 0 0 0 0 0 2.8993 2.8155 2.8629 H 0 0 0 0 0 0 3.9446 4.0671 2.2092 H 0 0 0 0 0 0 2.0883 4.9147 3.2560 H 0 0 0 0 0 0 4.9242 3.3049 -1.0169 H 0 0 0 0 0 0 3.2625 1.9292 -2.8841 H 0 0 0 0 0 0 1.0548 0.4223 -2.4295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00112982 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 21.5717 > 0.000130096 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00112982-68 $$$$ ZINC00119326 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.5428 -0.4437 0.1174 C 0 0 0 0 0 0 -1.1797 -0.8946 -0.1537 N 0 0 0 0 0 0 -0.1055 -0.0978 -0.5859 C 0 0 0 0 0 0 0.9702 -0.9143 -0.7962 C 0 0 0 0 0 0 0.5983 -2.2310 -0.4233 C 0 0 0 0 0 0 -0.7079 -2.2085 -0.0252 C 0 0 0 0 0 0 -1.6983 -3.5903 0.5657 S 0 0 0 0 0 0 -0.7524 -4.5572 1.1408 O 0 0 0 0 0 0 -2.8199 -3.0684 1.3602 O 0 0 0 0 0 0 -2.3369 -4.2917 -0.8850 N 0 0 0 0 0 0 -3.4542 -3.6032 -1.5593 C 0 0 0 0 0 0 -4.1515 -4.5072 -2.5887 C 0 0 0 0 0 0 -3.1468 -5.0998 -3.5868 C 0 0 0 0 0 0 -2.1077 -5.8972 -2.7870 C 0 0 0 0 0 0 -1.3874 -5.0062 -1.7624 C 0 0 0 0 0 0 -3.8515 -5.9939 -4.6111 C 0 0 0 0 0 0 -4.5325 -6.9475 -4.2580 O 0 0 0 0 0 0 -3.7056 -5.7052 -5.8980 N 0 0 0 0 0 0 -0.1561 1.3592 -0.7854 C 0 0 0 0 0 0 0.5855 1.9325 -1.5834 O 0 0 0 0 0 0 -1.0039 1.9963 0.0379 O 0 0 0 0 0 0 -1.0884 3.4094 -0.0162 C 0 0 0 0 0 0 -2.8067 0.4092 -0.5057 H 0 0 0 0 0 0 -3.2685 -1.2150 -0.1221 H 0 0 0 0 0 0 -2.6407 -0.1725 1.1690 H 0 0 0 0 0 0 1.9366 -0.5831 -1.1503 H 0 0 0 0 0 0 1.2159 -3.1175 -0.4317 H 0 0 0 0 0 0 -4.1839 -3.2851 -0.8135 H 0 0 0 0 0 0 -3.0736 -2.7019 -2.0412 H 0 0 0 0 0 0 -4.9189 -3.9398 -3.1169 H 0 0 0 0 0 0 -4.6755 -5.3103 -2.0661 H 0 0 0 0 0 0 -2.6442 -4.2849 -4.1090 H 0 0 0 0 0 0 -1.3767 -6.3480 -3.4596 H 0 0 0 0 0 0 -2.5926 -6.7263 -2.2675 H 0 0 0 0 0 0 -0.7560 -4.2754 -2.2690 H 0 0 0 0 0 0 -0.7234 -5.6227 -1.1545 H 0 0 0 0 0 0 -3.1451 -4.9258 -6.1994 H 0 0 0 0 0 0 -4.1745 -6.3037 -6.5601 H 0 0 0 0 0 0 -0.1255 3.8649 0.2191 H 0 0 0 0 0 0 -1.3981 3.7429 -1.0075 H 0 0 0 0 0 0 -1.8202 3.7662 0.7083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 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 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00119326 > -19.8939 > 9.40321e-05 > 1 > ZINC00119326-69 $$$$ ZINC00125019 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.5889 3.7989 0.1922 C 0 0 0 0 0 0 1.2463 3.1068 0.0224 C 0 0 0 0 0 0 1.1558 1.7780 -0.1777 C 0 0 0 0 0 0 -0.1413 1.0834 -0.3453 C 0 0 0 0 0 0 -0.2121 -0.1290 -0.5296 O 0 0 0 0 0 0 -1.2582 1.8706 -0.2843 O 0 0 0 0 0 0 -1.2101 3.2330 -0.0806 C 0 0 0 0 0 0 0.0172 3.9130 0.0796 C 0 0 0 0 0 0 0.0144 5.3092 0.2873 C 0 0 0 0 0 0 -1.1995 6.0210 0.3316 C 0 0 0 0 0 0 -2.4354 5.3466 0.1678 C 0 0 0 0 0 0 -2.4209 3.9520 -0.0332 C 0 0 0 0 0 0 -3.6734 5.9560 0.1980 O 0 0 0 0 0 0 -3.7284 7.3496 0.1988 C 0 0 1 0 0 0 -3.1362 7.7208 -0.6431 H 0 0 0 0 0 0 -5.2067 7.7455 0.0290 C 0 0 2 0 0 0 -5.5700 7.3197 -0.9075 H 0 0 0 0 0 0 -5.3297 9.2875 0.0139 C 0 0 1 0 0 0 -6.3822 9.5730 0.0648 H 0 0 0 0 0 0 -4.5728 9.9277 1.1991 C 0 0 2 0 0 0 -4.4922 11.0056 1.0512 H 0 0 0 0 0 0 -3.1587 9.3197 1.3624 C 0 0 2 0 0 0 -2.5613 9.6180 0.4980 H 0 0 0 0 0 0 -3.2746 7.8975 1.3977 O 0 0 0 0 0 0 -2.4247 9.7789 2.6328 C 0 0 0 0 0 0 -1.0305 9.5644 2.4880 O 0 0 0 0 0 0 -5.3186 9.7276 2.3830 O 0 0 0 0 0 0 -4.8432 9.8003 -1.2119 O 0 0 0 0 0 0 -5.9723 7.1991 1.0853 O 0 0 0 0 0 0 2.7342 4.5488 -0.5861 H 0 0 0 0 0 0 2.6462 4.2895 1.1644 H 0 0 0 0 0 0 3.4140 3.0887 0.1286 H 0 0 0 0 0 0 2.0440 1.1660 -0.2229 H 0 0 0 0 0 0 0.9374 5.8527 0.4211 H 0 0 0 0 0 0 -1.1507 7.0857 0.5096 H 0 0 0 0 0 0 -3.3545 3.4229 -0.1548 H 0 0 0 0 0 0 -2.5915 10.8441 2.7980 H 0 0 0 0 0 0 -2.8065 9.2546 3.5101 H 0 0 0 0 0 0 -0.6151 9.7298 3.3210 H 0 0 0 0 0 0 -5.5762 8.8086 2.3753 H 0 0 0 0 0 0 -5.5280 9.7189 -1.8603 H 0 0 0 0 0 0 -5.5514 6.3745 1.3016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M END > ZINC00125019 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > 47.7438 > 0.000112318 > 1 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > ZINC00125019-70 $$$$ ZINC00127626 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0871 1.9795 3.8668 C 0 0 0 0 0 0 1.3482 1.9073 2.5042 C 0 0 2 0 0 0 1.1317 2.9350 2.2093 H 0 0 0 0 0 0 0.0637 1.0577 2.5357 C 0 0 1 0 0 0 -0.7857 1.4244 1.2939 C 0 0 0 0 0 0 -0.0389 1.1121 -0.0398 C 0 0 2 0 0 0 -0.1089 0.0283 -0.1525 H 0 0 0 0 0 0 1.4954 1.4504 0.0021 C 0 0 0 0 0 0 2.1090 1.1304 1.3953 C 0 0 2 0 0 0 1.7583 -0.3024 1.7893 C 0 0 0 0 0 0 2.4169 -1.2967 1.5172 O 0 0 0 0 0 0 0.5852 -0.2907 2.4214 N 0 0 0 0 0 0 3.5554 1.3973 1.3821 C 0 0 0 0 0 0 4.6882 1.6248 1.3709 N 0 0 0 0 0 0 2.1970 0.6822 -1.0391 C 0 0 0 0 0 0 2.7412 0.0725 -1.8566 N 0 0 0 0 0 0 1.7353 2.8780 -0.2544 C 0 0 0 0 0 0 1.9165 4.0065 -0.4330 N 0 0 0 0 0 0 -0.7567 1.6596 -1.2727 C 0 0 0 0 0 0 -1.1974 3.0006 -1.3401 C 0 0 0 0 0 0 -1.8475 3.4842 -2.4918 C 0 0 0 0 0 0 -2.0720 2.6337 -3.6014 C 0 0 0 0 0 0 -1.6307 1.2991 -3.5293 C 0 0 0 0 0 0 -0.9780 0.8138 -2.3809 C 0 0 0 0 0 0 -2.6987 3.0221 -4.7647 O 0 0 0 0 0 0 -3.1020 4.3779 -4.8884 C 0 0 0 0 0 0 -0.6599 1.2326 3.7279 O 0 0 0 0 0 0 3.0336 2.5145 3.7782 H 0 0 0 0 0 0 1.4982 2.5133 4.6129 H 0 0 0 0 0 0 2.3064 0.9922 4.2761 H 0 0 0 0 0 0 -1.0494 2.4802 1.3556 H 0 0 0 0 0 0 -1.7335 0.8832 1.3101 H 0 0 0 0 0 0 0.1367 -1.1064 2.8151 H 0 0 0 0 0 0 -1.0336 3.6877 -0.5230 H 0 0 0 0 0 0 -2.1613 4.5168 -2.5016 H 0 0 0 0 0 0 -1.7920 0.6420 -4.3719 H 0 0 0 0 0 0 -0.6470 -0.2155 -2.3710 H 0 0 0 0 0 0 -3.5558 4.5300 -5.8677 H 0 0 0 0 0 0 -3.8460 4.6425 -4.1360 H 0 0 0 0 0 0 -2.2510 5.0560 -4.8109 H 0 0 0 0 0 0 -0.5309 2.1097 4.0616 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 9 1 0 0 0 2 4 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 13 14 3 0 0 0 15 16 3 0 0 0 17 18 3 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC00127626 > 2_S_4_9_1_3 > 4_S_27_12_2_5 > 6_S_8_19_5_7 > 9_R_10_13_8_2 > -23.8075 > 5.82525e-05 > 1 > 2_S_4_9_1_3 > 4_S_27_12_2_5 > 6_S_8_19_5_7 > 9_R_10_13_8_2 > 2_S_4_9_1_3 > 4_S_27_12_2_5 > 6_S_8_19_5_7 > 9_R_10_13_8_2 > ZINC00127626-71 $$$$ ZINC00128475 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.3692 1.1409 7.0041 C 0 0 0 0 0 0 6.8230 0.7570 5.7145 O 0 0 0 0 0 0 5.9977 0.9935 4.6377 C 0 0 0 0 0 0 6.4976 0.6589 3.3652 C 0 0 0 0 0 0 5.7260 0.8677 2.2069 C 0 0 0 0 0 0 4.4284 1.4149 2.3008 C 0 0 0 0 0 0 3.9218 1.7529 3.5760 C 0 0 0 0 0 0 4.6974 1.5459 4.7330 C 0 0 0 0 0 0 3.6124 1.6391 1.0285 C 0 0 1 0 0 0 4.1128 1.0206 0.2807 H 0 0 0 0 0 0 2.1628 1.0640 1.1208 C 0 0 0 0 0 0 1.2974 1.4880 -0.0907 C 0 0 1 0 0 0 1.2126 3.0132 -0.0989 C 0 0 0 0 0 0 2.6172 3.3509 -0.6263 C 0 0 1 0 0 0 3.6742 3.1153 0.4883 C 0 0 0 0 0 0 5.0196 3.3968 -0.0377 C 0 0 0 0 0 0 6.0774 3.6090 -0.4525 N 0 0 0 0 0 0 3.3938 4.0852 1.5571 C 0 0 0 0 0 0 3.1492 4.8423 2.3969 N 0 0 0 0 0 0 2.7362 2.2737 -1.6992 C 0 0 0 0 0 0 3.4483 2.3367 -2.6915 O 0 0 0 0 0 0 1.9889 1.2305 -1.3382 N 0 0 0 0 0 0 2.6911 4.7213 -1.1497 C 0 0 0 0 0 0 2.7412 5.8051 -1.5457 N 0 0 0 0 0 0 0.0149 0.9158 -0.0831 O 0 0 0 0 0 0 6.1722 2.2127 7.0550 H 0 0 0 0 0 0 5.4701 0.5932 7.2895 H 0 0 0 0 0 0 7.1408 0.9129 7.7394 H 0 0 0 0 0 0 7.4906 0.2414 3.2796 H 0 0 0 0 0 0 6.1521 0.6053 1.2483 H 0 0 0 0 0 0 2.9414 2.1905 3.6934 H 0 0 0 0 0 0 4.2729 1.8247 5.6853 H 0 0 0 0 0 0 1.6693 1.3993 2.0329 H 0 0 0 0 0 0 2.2099 -0.0243 1.1916 H 0 0 0 0 0 0 0.4498 3.3683 -0.7973 H 0 0 0 0 0 0 0.9813 3.4441 0.8761 H 0 0 0 0 0 0 1.8651 0.3947 -1.8933 H 0 0 0 0 0 0 -0.5210 1.3065 0.5939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 12 25 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 14 20 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 23 24 3 0 0 0 25 38 1 0 0 0 M END > ZINC00128475 > 9_R_15_6_11_10 > 12_R_25_22_13_11 > 14_S_20_23_15_13 > -29.2307 > 0.000102588 > 1 > 9_R_15_6_11_10 > 12_R_25_22_13_11 > 14_S_20_23_15_13 > 9_R_15_6_11_10 > 12_R_25_22_13_11 > 14_S_20_23_15_13 > ZINC00128475-72 $$$$ ZINC00136666 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.5643 0.6519 2.0315 C 0 0 0 0 0 0 6.3308 1.3343 1.8875 O 0 0 0 0 0 0 5.2388 0.6433 1.5368 C 0 0 0 0 0 0 5.2232 -0.5700 1.3226 O 0 0 0 0 0 0 4.0616 1.5192 1.4388 C 0 0 0 0 0 0 2.8504 1.0250 1.1002 C 0 0 0 0 0 0 1.5797 1.7427 0.9560 C 0 0 0 0 0 0 0.4696 1.0514 0.5815 C 0 0 0 0 0 0 -0.7847 1.6259 0.4132 N 0 0 0 0 0 0 -0.9525 2.9961 0.6608 C 0 0 0 0 0 0 -2.0346 3.5590 0.5349 O 0 0 0 0 0 0 0.1708 3.7080 1.0389 N 0 0 0 0 0 0 0.0567 4.6934 1.2136 H 0 0 0 0 0 0 1.4502 3.1905 1.2111 C 0 0 0 0 0 0 2.3373 3.9694 1.5521 O 0 0 0 0 0 0 -2.0183 0.8246 0.0289 C 0 0 1 0 0 0 -2.8310 1.1595 0.6798 H 0 0 0 0 0 0 -2.3159 0.9732 -1.4826 C 0 0 2 0 0 0 -3.1759 1.6293 -1.6252 H 0 0 0 0 0 0 -2.6095 -0.4658 -1.8858 C 0 0 2 0 0 0 -3.6347 -0.6894 -1.5855 H 0 0 0 0 0 0 -1.6726 -1.2340 -0.9607 C 0 0 0 0 0 0 -1.7790 -0.5317 0.2748 O 0 0 0 0 0 0 -2.4589 -0.7793 -3.3850 C 0 0 0 0 0 0 -2.9312 -2.0862 -3.6546 O 0 0 0 0 0 0 -1.1988 1.5014 -2.1810 O 0 0 0 0 0 0 7.4953 -0.1166 2.8024 H 0 0 0 0 0 0 7.8580 0.1784 1.0937 H 0 0 0 0 0 0 8.3467 1.3542 2.3188 H 0 0 0 0 0 0 4.2257 2.5634 1.6506 H 0 0 0 0 0 0 2.8108 -0.0390 0.9114 H 0 0 0 0 0 0 0.5771 -0.0089 0.4062 H 0 0 0 0 0 0 -1.9558 -2.2811 -0.8512 H 0 0 0 0 0 0 -0.6453 -1.1942 -1.3255 H 0 0 0 0 0 0 -3.0329 -0.0644 -3.9762 H 0 0 0 0 0 0 -1.4176 -0.6912 -3.6995 H 0 0 0 0 0 0 -2.8254 -2.2652 -4.5784 H 0 0 0 0 0 0 -0.6407 1.8510 -1.4911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00136666 > 16_R_23_9_18_17 > 18_S_26_16_20_19 > 20_S_18_22_24_21 > -12.4563 > 5.36343e-05 > 1 > 16_R_23_9_18_17 > 18_S_26_16_20_19 > 20_S_18_22_24_21 > 16_R_23_9_18_17 > 18_S_26_16_20_19 > 20_S_18_22_24_21 > ZINC00136666-73 $$$$ ZINC00139343 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.4915 -0.8889 -7.9912 C 0 0 0 0 0 0 5.5200 -0.1769 -6.7632 O 0 0 0 0 0 0 4.3194 0.1878 -6.1950 C 0 0 0 0 0 0 3.0510 -0.0906 -6.7615 C 0 0 0 0 0 0 1.8740 0.3153 -6.1042 C 0 0 0 0 0 0 1.9473 1.0084 -4.8818 C 0 0 0 0 0 0 3.2065 1.3073 -4.3108 C 0 0 0 0 0 0 4.3795 0.8810 -4.9701 C 0 0 0 0 0 0 3.3143 2.0254 -2.9981 C 0 0 0 0 0 0 4.2346 1.8018 -2.2107 O 0 0 0 0 0 0 2.3677 2.9377 -2.7521 N 0 0 0 0 0 0 2.3330 3.6258 -1.5367 N 0 0 1 0 0 0 1.1855 3.2593 -0.6952 C 0 0 2 0 0 0 0.8860 4.1861 -0.2027 H 0 0 0 0 0 0 1.5660 2.1561 0.3195 C 0 0 2 0 0 0 2.5662 1.7743 0.1024 H 0 0 0 0 0 0 0.5206 1.0676 0.0668 C 0 0 2 0 0 0 0.9455 0.0671 0.1590 H 0 0 0 0 0 0 0.0409 1.3545 -1.3572 C 0 0 2 0 0 0 0.7637 0.9070 -2.0391 H 0 0 0 0 0 0 0.1108 2.7766 -1.4451 O 0 0 0 0 0 0 -1.3674 0.8545 -1.7077 C 0 0 0 0 0 0 -1.5076 0.7812 -3.1173 O 0 0 0 0 0 0 -0.5075 1.2139 1.0275 O 0 0 0 0 0 0 1.4752 2.5992 1.6715 O 0 0 0 0 0 0 6.5126 -1.1068 -8.3041 H 0 0 0 0 0 0 4.9684 -1.8406 -7.8881 H 0 0 0 0 0 0 5.0229 -0.3014 -8.7818 H 0 0 0 0 0 0 2.9532 -0.6202 -7.6965 H 0 0 0 0 0 0 0.9098 0.0890 -6.5362 H 0 0 0 0 0 0 1.0264 1.2923 -4.3903 H 0 0 0 0 0 0 5.3451 1.0891 -4.5305 H 0 0 0 0 0 0 1.6021 3.0740 -3.3976 H 0 0 0 0 0 0 3.2341 3.4956 -1.0748 H 0 0 0 0 0 0 -1.5232 -0.1429 -1.2943 H 0 0 0 0 0 0 -2.1269 1.5056 -1.2724 H 0 0 0 0 0 0 -2.4122 0.5882 -3.3141 H 0 0 0 0 0 0 -0.0904 1.7809 1.6775 H 0 0 0 0 0 0 2.1743 3.2186 1.8283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00139343 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > 32.8072 > 5.53681e-05 > 1 > 12_R_11_13_34 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > 12_R_11_13_34 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > ZINC00139343-74 $$$$ ZINC00158458 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.0402 0.3676 -0.8125 C 0 0 0 0 0 0 -5.0166 -0.3257 -1.4583 C 0 0 0 0 0 0 -5.3077 0.0210 -2.8649 C 0 0 0 0 0 0 -6.1602 -0.4616 -3.6080 O 0 0 0 0 0 0 -4.5086 1.0272 -3.4011 N 0 0 0 0 0 0 -4.6948 1.2633 -4.3599 H 0 0 0 0 0 0 -3.5067 1.7118 -2.7395 C 0 0 0 0 0 0 -2.8439 2.5711 -3.3195 O 0 0 0 0 0 0 -3.2796 1.3712 -1.4004 N 0 0 0 0 0 0 -2.1964 2.1129 -0.6708 C 0 0 2 0 0 0 -2.4060 3.1748 -0.8259 H 0 0 0 0 0 0 -0.8042 1.6619 -1.1703 C 0 0 2 0 0 0 -0.8965 0.8360 -1.8780 H 0 0 0 0 0 0 -0.1386 1.1646 0.1138 C 0 0 2 0 0 0 -0.3669 0.1006 0.2011 H 0 0 0 0 0 0 -0.9340 1.8821 1.1995 C 0 0 0 0 0 0 -2.2598 1.8394 0.6940 O 0 0 0 0 0 0 1.3888 1.3426 0.1851 C 0 0 0 0 0 0 1.9094 0.7240 1.3477 O 0 0 0 0 0 0 -0.1100 2.7277 -1.7982 O 0 0 0 0 0 0 -5.7458 -1.3613 -0.7212 C 0 0 0 0 0 0 -6.6639 -2.2411 -1.1678 C 0 0 0 0 0 0 -7.3534 -3.2871 -0.2625 C 0 0 0 0 0 0 -7.5897 -2.9215 0.9096 O 0 0 0 0 0 0 -3.8446 0.1058 0.2176 H 0 0 0 0 0 0 -0.8589 1.3898 2.1694 H 0 0 0 0 0 0 -0.6097 2.9182 1.3099 H 0 0 0 0 0 0 1.8543 0.8948 -0.6940 H 0 0 0 0 0 0 1.6555 2.4007 0.1846 H 0 0 0 0 0 0 2.8520 0.8006 1.3389 H 0 0 0 0 0 0 -0.6386 2.9817 -2.5477 H 0 0 0 0 0 0 -5.5371 -1.4471 0.3362 H 0 0 0 0 0 0 -6.9648 -2.2623 -2.2013 H 0 0 0 0 0 0 -7.5468 -4.4073 -0.7783 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC00158458 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 14_S_12_16_18_15 > -5.78944 > 8.36436e-05 > 1 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 14_S_12_16_18_15 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 14_S_12_16_18_15 > ZINC00158458-75 $$$$ ZINC00180718 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3753 0.6905 -0.0149 C 0 0 0 0 0 0 -0.3848 1.3465 1.1506 C 0 0 0 0 0 0 -0.5734 2.8632 0.9759 C 0 0 0 0 0 0 0.1838 0.9967 2.4622 N 0 0 0 0 0 0 -0.4268 0.2624 3.4876 C 0 0 0 0 0 0 -1.7563 -0.3578 3.5748 C 0 0 0 0 0 0 -2.5940 -0.3151 2.6790 O 0 0 0 0 0 0 -1.9846 -0.9893 4.7408 N 0 0 0 0 0 0 -2.8831 -1.4293 4.8454 H 0 0 0 0 0 0 -1.1397 -1.1018 5.7964 C 0 0 0 0 0 0 -1.4993 -1.7158 6.7986 O 0 0 0 0 0 0 0.0923 -0.5161 5.6917 N 0 0 0 0 0 0 0.4572 0.1821 4.5100 C 0 0 0 0 0 0 1.6341 0.8388 4.1968 N 0 0 0 0 0 0 1.4151 1.3052 2.9646 C 0 0 0 0 0 0 2.6293 2.2376 2.0824 S 0 0 0 0 0 0 3.9664 2.2534 3.3281 C 0 0 0 0 0 0 5.2237 3.0026 2.8890 C 0 0 0 0 0 0 6.1944 3.0887 3.6295 O 0 0 0 0 0 0 5.2352 3.5579 1.6825 N 0 0 0 0 0 0 1.0434 -0.6066 6.8009 C 0 0 0 0 0 0 0.4693 -0.3855 0.1355 H 0 0 0 0 0 0 1.3766 1.0975 -0.1454 H 0 0 0 0 0 0 -0.1566 0.8406 -0.9549 H 0 0 0 0 0 0 -1.3871 0.9358 1.0916 H 0 0 0 0 0 0 -1.1342 3.0796 0.0661 H 0 0 0 0 0 0 -1.1340 3.2866 1.8101 H 0 0 0 0 0 0 0.3719 3.3986 0.9040 H 0 0 0 0 0 0 3.5994 2.7112 4.2474 H 0 0 0 0 0 0 4.2471 1.2278 3.5709 H 0 0 0 0 0 0 4.4145 3.4639 1.1027 H 0 0 0 0 0 0 6.0582 4.0539 1.3827 H 0 0 0 0 0 0 0.6220 -0.1574 7.7012 H 0 0 0 0 0 0 1.2737 -1.6500 7.0205 H 0 0 0 0 0 0 1.9847 -0.0992 6.5894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00180718 > -62.4627 > 0.000111607 > 1 > ZINC00180718-76 $$$$ ZINC00180718 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2089 0.5347 -0.1805 C 0 0 0 0 0 0 -0.4649 1.3378 0.9442 C 0 0 0 0 0 0 -0.5834 2.8387 0.6331 C 0 0 0 0 0 0 0.1406 1.0774 2.2747 N 0 0 0 0 0 0 -0.4536 0.5006 3.3787 C 0 0 0 0 0 0 -1.8296 -0.0377 3.6279 C 0 0 0 0 0 0 -2.7117 -0.0416 2.7785 O 0 0 0 0 0 0 -2.0147 -0.5193 4.8705 N 0 0 0 0 0 0 -2.9307 -0.8892 5.0726 H 0 0 0 0 0 0 -1.1183 -0.5665 5.8842 C 0 0 0 0 0 0 -1.4422 -1.0391 6.9658 O 0 0 0 0 0 0 0.1352 -0.0750 5.6520 N 0 0 0 0 0 0 0.4527 0.4603 4.3774 C 0 0 0 0 0 0 1.4181 1.3798 2.6275 C 0 0 0 0 0 0 2.6630 2.1590 1.6356 S 0 0 0 0 0 0 4.2952 1.5922 2.2086 C 0 0 0 0 0 0 4.6425 2.0986 3.6081 C 0 0 0 0 0 0 4.0722 1.6234 4.5887 O 0 0 0 0 0 0 5.5235 3.0820 3.7282 N 0 0 0 0 0 0 1.1375 -0.1049 6.7230 C 0 0 0 0 0 0 0.2581 -0.5274 0.0616 H 0 0 0 0 0 0 1.2192 0.8773 -0.3994 H 0 0 0 0 0 0 -0.3598 0.6243 -1.1073 H 0 0 0 0 0 0 -1.4887 0.9734 0.9762 H 0 0 0 0 0 0 -1.1701 2.9966 -0.2731 H 0 0 0 0 0 0 -1.0889 3.3742 1.4373 H 0 0 0 0 0 0 0.3824 3.3144 0.4681 H 0 0 0 0 0 0 4.3184 0.5017 2.2033 H 0 0 0 0 0 0 5.0490 1.9211 1.4921 H 0 0 0 0 0 0 5.9691 3.4856 2.9164 H 0 0 0 0 0 0 5.7598 3.4200 4.6501 H 0 0 0 0 0 0 0.7915 0.4662 7.5870 H 0 0 0 0 0 0 1.3116 -1.1300 7.0563 H 0 0 0 0 0 0 2.1005 0.3083 6.4233 H 0 0 0 0 0 0 1.6055 1.0073 3.9027 N 0 3 0 0 0 0 2.4898 1.1555 4.4027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 35 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00180718 > -64.5645 > 0.000130063 > 1 > ZINC00180718-77 $$$$ ZINC00184153 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.3744 2.9694 -2.1568 C 0 0 0 0 0 0 4.1130 3.3108 -0.8857 C 0 0 0 0 0 0 5.4930 3.0000 -0.6265 C 0 0 0 0 0 0 5.9215 3.4085 0.6171 C 0 0 0 0 0 0 4.6404 4.1738 1.5091 S 0 0 0 0 0 0 3.5355 3.9722 0.1749 C 0 0 0 0 0 0 2.1603 4.4571 0.4039 C 0 0 0 0 0 0 1.2658 3.6220 0.5280 O 0 0 0 0 0 0 1.9322 5.7948 0.4510 N 0 0 0 0 0 0 0.5886 6.3368 0.7094 C 0 0 0 0 0 0 0.0746 7.1164 -0.5145 C 0 0 0 0 0 0 1.0550 8.2300 -0.9276 C 0 0 0 0 0 0 2.4669 7.6407 -1.1123 C 0 0 0 0 0 0 2.9189 6.8396 0.1223 C 0 0 0 0 0 0 0.5795 8.9218 -2.2109 C 0 0 0 0 0 0 0.5431 8.3223 -3.2777 O 0 0 0 0 0 0 0.2115 10.1938 -2.1338 N 0 0 0 0 0 0 7.1718 3.2894 1.2158 N 0 0 0 0 0 0 6.2632 2.3291 -1.6237 C 0 0 0 0 0 0 6.8774 1.7875 -2.4429 N 0 0 0 0 0 0 3.3686 1.8932 -2.3328 H 0 0 0 0 0 0 2.3329 3.2913 -2.1346 H 0 0 0 0 0 0 3.8363 3.4433 -3.0235 H 0 0 0 0 0 0 -0.1341 5.5630 0.9747 H 0 0 0 0 0 0 0.6415 6.9954 1.5769 H 0 0 0 0 0 0 -0.9058 7.5418 -0.2963 H 0 0 0 0 0 0 -0.0738 6.4225 -1.3447 H 0 0 0 0 0 0 1.0963 8.9656 -0.1232 H 0 0 0 0 0 0 3.1802 8.4403 -1.3167 H 0 0 0 0 0 0 2.4856 6.9875 -1.9871 H 0 0 0 0 0 0 3.0172 7.5034 0.9821 H 0 0 0 0 0 0 3.9199 6.4552 -0.0676 H 0 0 0 0 0 0 0.2351 10.6898 -1.2588 H 0 0 0 0 0 0 -0.1005 10.6367 -2.9836 H 0 0 0 0 0 0 7.9614 2.8264 0.7845 H 0 0 0 0 0 0 7.3505 3.5933 2.1633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 3 0 0 0 M END > ZINC00184153 > 16.6965 > 5.68495e-05 > 1 > ZINC00184153-78 $$$$ ZINC00193044 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.9474 2.6383 -4.7151 C 0 0 0 0 0 0 -3.2096 1.3092 -4.7328 C 0 0 0 0 0 0 -2.8891 0.7180 -5.9718 C 0 0 0 0 0 0 -2.2033 -0.5097 -6.0179 C 0 0 0 0 0 0 -1.8277 -1.1656 -4.8244 C 0 0 0 0 0 0 -2.1553 -0.5703 -3.5862 C 0 0 0 0 0 0 -2.8416 0.6637 -3.5278 C 0 0 0 0 0 0 -3.1544 1.2465 -2.3522 N 0 0 0 0 0 0 -2.6198 0.8527 -1.0676 C 0 0 2 0 0 0 -2.9097 -0.1838 -0.8780 H 0 0 0 0 0 0 -3.2358 1.7935 -0.0074 C 0 0 1 0 0 0 -4.3127 1.6194 0.0200 H 0 0 0 0 0 0 -2.6200 1.5241 1.3871 C 0 0 2 0 0 0 -2.9034 2.3241 2.0733 H 0 0 0 0 0 0 -1.0823 1.4278 1.3244 C 0 0 1 0 0 0 -0.7000 1.0378 2.2692 H 0 0 0 0 0 0 -0.6261 0.5169 0.1659 C 0 0 1 0 0 0 -0.9631 -0.5030 0.3624 H 0 0 0 0 0 0 -1.2300 0.9746 -1.0373 O 0 0 0 0 0 0 0.8953 0.4752 -0.0392 C 0 0 0 0 0 0 -0.5154 2.7132 1.1409 O 0 0 0 0 0 0 -3.1520 0.3310 1.9321 O 0 0 0 0 0 0 -3.0443 3.1398 -0.3891 O 0 0 0 0 0 0 -1.1030 -2.4506 -4.8680 N 0 3 0 0 0 0 -0.8045 -2.9876 -3.8056 O 0 0 0 0 0 0 -0.8329 -2.9255 -5.9668 O 0 5 0 0 0 0 -3.3381 3.4038 -4.2334 H 0 0 0 0 0 0 -4.1819 2.9807 -5.7231 H 0 0 0 0 0 0 -4.8850 2.5452 -4.1662 H 0 0 0 0 0 0 -3.1658 1.2044 -6.8960 H 0 0 0 0 0 0 -1.9627 -0.9484 -6.9759 H 0 0 0 0 0 0 -1.8589 -1.0722 -2.6780 H 0 0 0 0 0 0 -3.4029 2.2294 -2.3721 H 0 0 0 0 0 0 1.4084 0.1729 0.8740 H 0 0 0 0 0 0 1.1521 -0.2458 -0.8156 H 0 0 0 0 0 0 1.2925 1.4397 -0.3543 H 0 0 0 0 0 0 0.3789 2.5869 0.8594 H 0 0 0 0 0 0 -4.0650 0.4813 2.1297 H 0 0 0 0 0 0 -2.1078 3.2872 -0.2903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00193044 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > 6.18384 > 8.15435e-05 > 1 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > ZINC00193044-79 $$$$ ZINC00196732 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.3929 0.4185 -0.8494 C 0 0 0 0 0 0 -2.9702 -0.1238 -1.0261 C 0 0 0 0 0 0 -2.2237 -0.2615 0.3098 C 0 0 0 0 0 0 -0.8727 -0.7757 0.1206 N 0 0 0 0 0 0 -0.4755 -2.1058 0.0076 C 0 0 0 0 0 0 -1.2666 -3.3360 0.0404 C 0 0 0 0 0 0 -2.4861 -3.3502 0.1829 O 0 0 0 0 0 0 -0.5274 -4.4518 -0.1028 N 0 0 0 0 0 0 -1.0237 -5.3267 -0.0869 H 0 0 0 0 0 0 0.8189 -4.5312 -0.2689 C 0 0 0 0 0 0 1.3510 -5.6329 -0.3870 O 0 0 0 0 0 0 1.5309 -3.3609 -0.2978 N 0 0 0 0 0 0 0.8668 -2.1132 -0.1569 C 0 0 0 0 0 0 1.3684 -0.8189 -0.1619 N 0 0 0 0 0 0 0.2771 -0.0637 0.0032 C 0 0 0 0 0 0 0.3040 1.6993 0.0555 S 0 0 0 0 0 0 2.0934 1.9716 -0.1946 C 0 0 0 0 0 0 2.5078 3.4423 -0.2180 C 0 0 0 0 0 0 3.6787 3.7623 -0.3740 O 0 0 0 0 0 0 1.5637 4.3640 -0.0650 N 0 0 0 0 0 0 2.9833 -3.3886 -0.4761 C 0 0 0 0 0 0 -4.9907 -0.2424 -0.2205 H 0 0 0 0 0 0 -4.3864 1.4066 -0.3881 H 0 0 0 0 0 0 -4.8984 0.5050 -1.8116 H 0 0 0 0 0 0 -2.4134 0.5370 -1.6921 H 0 0 0 0 0 0 -3.0178 -1.0939 -1.5229 H 0 0 0 0 0 0 -2.7642 -0.9244 0.9857 H 0 0 0 0 0 0 -2.1762 0.7008 0.8198 H 0 0 0 0 0 0 2.6496 1.4715 0.5991 H 0 0 0 0 0 0 2.4003 1.5150 -1.1363 H 0 0 0 0 0 0 0.6099 4.0593 0.0613 H 0 0 0 0 0 0 1.8258 5.3357 -0.0788 H 0 0 0 0 0 0 3.4544 -3.9625 0.3229 H 0 0 0 0 0 0 3.2408 -3.8580 -1.4264 H 0 0 0 0 0 0 3.4243 -2.3917 -0.4700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00196732 > -68.3299 > 0.000151696 > 1 > ZINC00196732-80 $$$$ ZINC00196732 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.2086 0.2937 -2.3233 C 0 0 0 0 0 0 -2.8089 -0.2197 -1.9716 C 0 0 0 0 0 0 -2.4895 -0.0577 -0.4788 C 0 0 0 0 0 0 -1.1440 -0.5583 -0.1527 N 0 0 0 0 0 0 -0.7610 -1.8417 0.1506 C 0 0 0 0 0 0 -1.5284 -3.1195 0.2499 C 0 0 0 0 0 0 -2.7346 -3.1825 0.0437 O 0 0 0 0 0 0 -0.7747 -4.1838 0.5820 N 0 0 0 0 0 0 -1.2576 -5.0656 0.6603 H 0 0 0 0 0 0 0.5590 -4.2119 0.8230 C 0 0 0 0 0 0 1.1049 -5.2673 1.1163 O 0 0 0 0 0 0 1.2535 -3.0376 0.7256 N 0 0 0 0 0 0 0.5674 -1.8447 0.3812 C 0 0 0 0 0 0 -0.0341 0.2141 -0.1149 C 0 0 0 0 0 0 0.0443 1.9534 -0.4325 S 0 0 0 0 0 0 1.7137 2.3482 -1.0422 C 0 0 0 0 0 0 2.7986 2.1353 0.0132 C 0 0 0 0 0 0 3.1334 0.9934 0.3241 O 0 0 0 0 0 0 3.3223 3.1973 0.6094 N 0 0 0 0 0 0 2.6985 -3.0231 0.9778 C 0 0 0 0 0 0 -4.9795 -0.2483 -1.7739 H 0 0 0 0 0 0 -4.3143 1.3538 -2.0897 H 0 0 0 0 0 0 -4.4145 0.1690 -3.3870 H 0 0 0 0 0 0 -2.0732 0.3182 -2.5714 H 0 0 0 0 0 0 -2.7370 -1.2701 -2.2572 H 0 0 0 0 0 0 -3.2161 -0.5984 0.1297 H 0 0 0 0 0 0 -2.5669 0.9884 -0.1778 H 0 0 0 0 0 0 1.9326 1.7291 -1.9130 H 0 0 0 0 0 0 1.7230 3.3826 -1.3881 H 0 0 0 0 0 0 3.0245 4.1317 0.3670 H 0 0 0 0 0 0 4.0424 3.0650 1.3051 H 0 0 0 0 0 0 2.9143 -3.3753 1.9886 H 0 0 0 0 0 0 3.2153 -3.6872 0.2820 H 0 0 0 0 0 0 3.1423 -2.0329 0.8756 H 0 0 0 0 0 0 1.0099 -0.5640 0.2159 N 0 3 0 0 0 0 1.9623 -0.1991 0.3312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 35 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00196732 > -68.496 > 9.25218e-05 > 1 > ZINC00196732-81 $$$$ ZINC00208019 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -0.0173 1.6406 -0.6575 C 0 0 0 0 0 0 0.1740 0.1429 -0.4071 C 0 0 0 0 0 0 -1.0984 -0.4694 -0.3023 O 0 0 0 0 0 0 -1.1854 -1.7898 -0.0644 C 0 0 0 0 0 0 -0.2080 -2.5181 0.1237 O 0 0 0 0 0 0 -2.6368 -2.3328 0.0379 C 0 0 2 0 0 0 -2.6620 -3.8766 0.0629 C 0 0 0 0 0 0 -3.9182 -4.2658 -0.7179 C 0 0 1 0 0 0 -4.7807 -4.2905 -0.0505 H 0 0 0 0 0 0 -4.0857 -3.1873 -1.6138 O 0 0 0 0 0 0 -3.4199 -2.0817 -1.2647 C 0 0 0 0 0 0 -3.4802 -1.0085 -1.8627 O 0 0 0 0 0 0 -3.7978 -5.5911 -1.4792 C 0 0 0 0 0 0 -3.4021 -1.7795 1.2811 C 0 0 0 0 0 0 -3.6215 -0.2487 1.3769 C 0 0 0 0 0 0 -4.5209 0.1089 2.5289 C 0 0 0 0 0 0 -3.9608 0.4507 3.6386 N 0 0 0 0 0 0 -4.7302 0.7548 4.7216 N 0 0 0 0 0 0 -4.2848 1.1150 5.9291 C 0 0 0 0 0 0 -5.0215 1.3646 6.8680 O 0 0 0 0 0 0 -2.9700 1.1784 6.0278 N 0 0 0 0 0 0 -6.0158 0.0107 2.3139 C 0 0 0 0 0 0 0.9444 2.1455 -0.7476 H 0 0 0 0 0 0 -0.5747 1.8137 -1.5785 H 0 0 0 0 0 0 -0.5667 2.1075 0.1601 H 0 0 0 0 0 0 0.7363 -0.3091 -1.2255 H 0 0 0 0 0 0 0.7411 -0.0170 0.5112 H 0 0 0 0 0 0 -1.7891 -4.3049 -0.4334 H 0 0 0 0 0 0 -2.6802 -4.2848 1.0736 H 0 0 0 0 0 0 -2.9671 -5.5717 -2.1855 H 0 0 0 0 0 0 -3.6375 -6.4237 -0.7940 H 0 0 0 0 0 0 -4.7071 -5.7964 -2.0446 H 0 0 0 0 0 0 -4.3768 -2.2676 1.3205 H 0 0 0 0 0 0 -2.8825 -2.1071 2.1831 H 0 0 0 0 0 0 -2.6633 0.2542 1.5092 H 0 0 0 0 0 0 -4.0428 0.1524 0.4550 H 0 0 0 0 0 0 -5.7292 0.6950 4.5950 H 0 0 0 0 0 0 -2.4405 0.9586 5.2012 H 0 0 0 0 0 0 -2.5602 1.4445 6.9052 H 0 0 0 0 0 0 -6.3083 -1.0233 2.1336 H 0 0 0 0 0 0 -6.6150 0.3778 3.1451 H 0 0 0 0 0 0 -6.3070 0.5901 1.4376 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 11 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00208019 > 6_S_11_4_7_14 > 8_S_10_7_13_9 > -47.823 > 4.96381e-05 > 1 > 6_S_11_4_7_14 > 8_S_10_7_13_9 > 6_S_11_4_7_14 > 8_S_10_7_13_9 > ZINC00208019-82 $$$$ ZINC00208972 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.0093 2.4186 1.9205 C 0 0 0 0 0 0 4.8392 3.1209 2.3131 O 0 0 0 0 0 0 3.6181 2.6289 1.9094 C 0 0 0 0 0 0 2.4781 3.3615 2.2926 C 0 0 0 0 0 0 1.1879 2.9345 1.9246 C 0 0 0 0 0 0 1.0159 1.7634 1.1528 C 0 0 0 0 0 0 2.1537 1.0176 0.7815 C 0 0 0 0 0 0 3.4447 1.4459 1.1497 C 0 0 0 0 0 0 -0.3203 1.2740 0.7587 C 0 0 0 0 0 0 -1.2866 1.9802 0.2751 N 0 0 0 0 0 0 -1.0795 3.2952 -0.0308 N 0 0 0 0 0 0 -1.9908 4.1609 -0.4962 C 0 0 0 0 0 0 -1.6982 5.3309 -0.7012 O 0 0 0 0 0 0 -3.1973 3.6193 -0.6718 N 0 0 0 0 0 0 -4.3627 4.2194 -1.1880 C 0 0 0 0 0 0 -5.6068 3.5505 -1.1445 C 0 0 0 0 0 0 -6.5319 4.2706 -1.7173 N 0 0 0 0 0 0 -5.8608 5.4376 -2.1280 O 0 0 0 0 0 0 -4.4977 5.3781 -1.7837 N 0 0 0 0 0 0 -5.8563 2.2963 -0.5748 N 0 0 0 0 0 0 6.1017 2.3728 0.8345 H 0 0 0 0 0 0 6.8867 2.9395 2.3036 H 0 0 0 0 0 0 6.0228 1.4070 2.3284 H 0 0 0 0 0 0 2.5979 4.2604 2.8802 H 0 0 0 0 0 0 0.3317 3.5080 2.2511 H 0 0 0 0 0 0 2.0443 0.1126 0.2009 H 0 0 0 0 0 0 4.2868 0.8478 0.8369 H 0 0 0 0 0 0 -0.4974 0.2047 0.8821 H 0 0 0 0 0 0 -0.1419 3.6464 0.1086 H 0 0 0 0 0 0 -3.2644 2.6458 -0.4304 H 0 0 0 0 0 0 -5.2426 1.9568 0.1475 H 0 0 0 0 0 0 -6.8263 2.0360 -0.4790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00208972 > -30.4237 > 6.30249e-05 > 1 > ZINC00208972-83 $$$$ ZINC00221736 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.2495 5.5243 0.7637 C 0 0 0 0 0 0 -0.1046 4.0659 0.3557 C 0 0 0 0 0 0 -0.8712 3.1034 1.0461 C 0 0 0 0 0 0 -0.7598 1.7367 0.7358 C 0 0 0 0 0 0 0.1278 1.3051 -0.2733 C 0 0 0 0 0 0 0.8924 2.2652 -0.9628 C 0 0 0 0 0 0 0.7859 3.6448 -0.6724 C 0 0 0 0 0 0 1.6135 4.5880 -1.4525 N 0 3 0 0 0 0 1.1496 5.6859 -1.7409 O 0 0 0 0 0 0 2.7242 4.2065 -1.8081 O 0 5 0 0 0 0 0.2767 0.0058 -0.6075 N 0 0 0 0 0 0 -0.3965 -1.0829 0.0759 C 0 0 1 0 0 0 -1.4678 -0.8734 0.1306 H 0 0 0 0 0 0 -0.1422 -2.3973 -0.6497 C 0 0 1 0 0 0 0.9112 -2.4689 -0.9286 H 0 0 0 0 0 0 -0.4712 -3.4022 0.4430 C 0 0 1 0 0 0 0.0661 -4.3414 0.3054 H 0 0 0 0 0 0 -0.0376 -2.6677 1.7289 C 0 0 1 0 0 0 0.9632 -3.0113 1.9952 H 0 0 0 0 0 0 0.0676 -1.2865 1.3650 O 0 0 0 0 0 0 -0.9843 -2.8409 2.9307 C 0 0 0 0 0 0 -0.3134 -2.5290 4.1391 O 0 0 0 0 0 0 -1.8626 -3.6531 0.3536 O 0 0 0 0 0 0 -1.0045 -2.5511 -1.7651 O 0 0 0 0 0 0 -0.8017 6.0799 0.0049 H 0 0 0 0 0 0 -0.7872 5.6238 1.7070 H 0 0 0 0 0 0 0.7271 5.9918 0.8940 H 0 0 0 0 0 0 -1.5482 3.4057 1.8322 H 0 0 0 0 0 0 -1.3515 1.0322 1.3018 H 0 0 0 0 0 0 1.5727 1.9530 -1.7417 H 0 0 0 0 0 0 1.1421 -0.2388 -1.0662 H 0 0 0 0 0 0 -1.8752 -2.2233 2.8115 H 0 0 0 0 0 0 -1.3190 -3.8773 2.9942 H 0 0 0 0 0 0 -0.9401 -2.5516 4.8458 H 0 0 0 0 0 0 -2.0435 -3.4751 -0.5691 H 0 0 0 0 0 0 -0.9599 -1.7395 -2.2537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00221736 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 31.4579 > 8.65811e-05 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC00221736-84 $$$$ ZINC00236579 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.8039 2.6050 3.4320 C 0 0 0 0 0 0 -2.1732 1.2604 2.8260 C 0 0 0 0 0 0 -3.3529 0.6180 3.2536 C 0 0 0 0 0 0 -3.7267 -0.6223 2.7048 C 0 0 0 0 0 0 -2.9258 -1.2398 1.7188 C 0 0 0 0 0 0 -1.7439 -0.5922 1.2952 C 0 0 0 0 0 0 -1.3584 0.6541 1.8394 C 0 0 0 0 0 0 -0.2348 1.2884 1.4426 N 0 0 0 0 0 0 0.4728 0.9893 0.2068 C 0 0 2 0 0 0 0.7899 -0.0551 0.2317 H 0 0 0 0 0 0 1.6819 1.9386 0.0418 C 0 0 1 0 0 0 2.6028 1.3538 0.0015 H 0 0 0 0 0 0 1.4091 2.6221 -1.2973 C 0 0 1 0 0 0 1.9041 2.0916 -2.1122 H 0 0 0 0 0 0 -0.1124 2.5055 -1.4228 C 0 0 2 0 0 0 -0.6028 3.2371 -0.7768 H 0 0 0 0 0 0 -0.3256 1.1952 -0.9117 O 0 0 0 0 0 0 -0.6266 2.6051 -2.8671 C 0 0 0 0 0 0 -2.0298 2.7979 -2.8809 O 0 0 0 0 0 0 1.8683 3.9522 -1.1945 O 0 0 0 0 0 0 1.7714 2.9059 1.0941 O 0 0 0 0 0 0 -3.3146 -2.5410 1.1407 N 0 3 0 0 0 0 -2.5547 -3.0712 0.3361 O 0 0 0 0 0 0 -4.3769 -3.0393 1.5001 O 0 5 0 0 0 0 -1.7846 3.3759 2.6609 H 0 0 0 0 0 0 -2.5224 2.9117 4.1924 H 0 0 0 0 0 0 -0.8213 2.5553 3.9019 H 0 0 0 0 0 0 -3.9825 1.0747 4.0035 H 0 0 0 0 0 0 -4.6356 -1.1005 3.0417 H 0 0 0 0 0 0 -1.1448 -1.0659 0.5331 H 0 0 0 0 0 0 -0.1976 2.2719 1.6795 H 0 0 0 0 0 0 -0.1639 3.4614 -3.3603 H 0 0 0 0 0 0 -0.3569 1.7162 -3.4383 H 0 0 0 0 0 0 -2.3284 2.8060 -3.7772 H 0 0 0 0 0 0 1.9004 4.0810 -0.2460 H 0 0 0 0 0 0 1.8385 2.4092 1.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00236579 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > 14.9094 > 0.000106463 > 1 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > ZINC00236579-85 $$$$ ZINC00236587 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.2842 -0.5332 0.5699 C 0 0 0 0 0 0 2.3048 0.8574 -0.0444 C 0 0 0 0 0 0 3.5114 1.3454 -0.5860 C 0 0 0 0 0 0 3.5661 2.6275 -1.1619 C 0 0 0 0 0 0 2.4140 3.4431 -1.2049 C 0 0 0 0 0 0 1.2069 2.9491 -0.6628 C 0 0 0 0 0 0 1.1390 1.6610 -0.0809 C 0 0 0 0 0 0 -0.0075 1.1670 0.4366 N 0 0 0 0 0 0 -1.3001 1.8108 0.2856 C 0 0 2 0 0 0 -1.2141 2.8351 0.6596 H 0 0 0 0 0 0 -2.3367 1.0162 1.0969 C 0 0 2 0 0 0 -2.3510 -0.0128 0.7321 H 0 0 0 0 0 0 -3.7294 1.6545 0.9306 C 0 0 2 0 0 0 -4.4813 0.9705 1.3285 H 0 0 0 0 0 0 -4.0534 1.9728 -0.5415 C 0 0 2 0 0 0 -4.3264 1.0588 -1.0709 H 0 0 0 0 0 0 -2.8540 2.6476 -1.2512 C 0 0 1 0 0 0 -2.6874 3.6423 -0.8312 H 0 0 0 0 0 0 -1.7074 1.8249 -1.0393 O 0 0 0 0 0 0 -3.0536 2.7699 -2.7704 C 0 0 0 0 0 0 -2.0884 3.6529 -3.3161 O 0 0 0 0 0 0 -5.1588 2.8451 -0.4744 O 0 0 0 0 0 0 -3.7811 2.8335 1.7216 O 0 0 0 0 0 0 -1.9839 1.0498 2.4655 O 0 0 0 0 0 0 2.4711 4.7906 -1.8039 N 0 3 0 0 0 0 1.5107 5.5378 -1.6511 O 0 0 0 0 0 0 3.4881 5.1074 -2.4139 O 0 5 0 0 0 0 1.6178 -1.1876 0.0074 H 0 0 0 0 0 0 3.2763 -0.9852 0.5675 H 0 0 0 0 0 0 1.9424 -0.4890 1.6045 H 0 0 0 0 0 0 4.4055 0.7389 -0.5641 H 0 0 0 0 0 0 4.4989 2.9877 -1.5723 H 0 0 0 0 0 0 0.3296 3.5759 -0.7240 H 0 0 0 0 0 0 -0.0356 0.1609 0.5110 H 0 0 0 0 0 0 -2.9957 1.7936 -3.2528 H 0 0 0 0 0 0 -4.0434 3.1780 -2.9812 H 0 0 0 0 0 0 -2.2447 3.7424 -4.2436 H 0 0 0 0 0 0 -5.0056 3.3230 0.3403 H 0 0 0 0 0 0 -3.3038 2.5920 2.5114 H 0 0 0 0 0 0 -1.0353 1.1030 2.4789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC00236587 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 13.2107 > 0.00010392 > 1 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00236587-86 $$$$ ZINC00237787 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.6058 0.4235 -3.1503 C 0 0 0 0 0 0 -2.8368 1.5706 -2.4889 C 0 0 0 0 0 0 -3.7880 2.5677 -1.8118 C 0 0 0 0 0 0 -1.9807 0.9830 -1.5214 O 0 0 0 0 0 0 -0.8433 1.7616 -1.1838 C 0 0 0 0 0 0 -0.0706 1.0487 -0.0601 C 0 0 1 0 0 0 -0.1273 -0.0309 -0.2094 H 0 0 0 0 0 0 1.4128 1.4713 -0.0354 C 0 0 0 0 0 0 2.1480 0.9270 1.1035 N 0 0 0 0 0 0 2.3161 1.4892 2.3681 C 0 0 0 0 0 0 1.7860 2.7343 2.9217 C 0 0 0 0 0 0 1.0603 3.4978 2.2833 O 0 0 0 0 0 0 2.1625 2.9597 4.1940 N 0 0 0 0 0 0 1.8261 3.8037 4.6248 H 0 0 0 0 0 0 2.9407 2.1631 4.9732 C 0 0 0 0 0 0 3.1980 2.5101 6.1243 O 0 0 0 0 0 0 3.4106 0.9958 4.4314 N 0 0 0 0 0 0 3.0879 0.6441 3.0930 C 0 0 0 0 0 0 3.4347 -0.4747 2.3447 N 0 0 0 0 0 0 2.8252 -0.2429 1.1809 C 0 0 0 0 0 0 2.8739 -1.1192 0.1071 N 0 0 0 0 0 0 3.5814 -2.3308 0.1020 N 0 0 0 0 0 0 4.2474 0.0997 5.2303 C 0 0 0 0 0 0 -0.6774 1.3581 1.1813 O 0 0 0 0 0 0 -4.1951 -0.1292 -2.4179 H 0 0 0 0 0 0 -4.2854 0.7932 -3.9183 H 0 0 0 0 0 0 -2.9218 -0.2812 -3.6235 H 0 0 0 0 0 0 -2.2514 2.0779 -3.2581 H 0 0 0 0 0 0 -3.2519 3.4077 -1.3720 H 0 0 0 0 0 0 -4.5001 2.9774 -2.5285 H 0 0 0 0 0 0 -4.3568 2.0858 -1.0159 H 0 0 0 0 0 0 -1.1083 2.7777 -0.8893 H 0 0 0 0 0 0 -0.2163 1.8394 -2.0734 H 0 0 0 0 0 0 1.9056 1.1561 -0.9555 H 0 0 0 0 0 0 1.5026 2.5572 -0.0249 H 0 0 0 0 0 0 2.3597 -0.8792 -0.7276 H 0 0 0 0 0 0 4.3948 -2.2202 0.7087 H 0 0 0 0 0 0 2.9997 -3.0538 0.5235 H 0 0 0 0 0 0 5.1490 0.6153 5.5633 H 0 0 0 0 0 0 3.7050 -0.2394 6.1137 H 0 0 0 0 0 0 4.5590 -0.7848 4.6745 H 0 0 0 0 0 0 -0.5723 2.2857 1.3526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 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 34 1 0 0 0 8 35 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00237787 > 6_R_24_5_8_7 > -38.4879 > 0.000136285 > 1 > 6_R_24_5_8_7 > 6_R_24_5_8_7 > ZINC00237787-87 $$$$ ZINC00237787 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -3.8473 0.5335 -2.5976 C 0 0 0 0 0 0 -2.8657 1.6313 -2.1780 C 0 0 0 0 0 0 -3.5725 2.7457 -1.3928 C 0 0 0 0 0 0 -1.8790 1.0085 -1.3670 O 0 0 0 0 0 0 -0.6480 1.7122 -1.2904 C 0 0 0 0 0 0 0.2583 0.8783 -0.3791 C 0 0 1 0 0 0 0.2834 -0.1523 -0.7375 H 0 0 0 0 0 0 1.6977 1.4290 -0.2825 C 0 0 0 0 0 0 2.3712 0.9766 0.9494 N 0 0 0 0 0 0 2.3893 1.5834 2.1817 C 0 0 0 0 0 0 1.8156 2.8753 2.6662 C 0 0 0 0 0 0 1.2792 3.6882 1.9204 O 0 0 0 0 0 0 1.9676 3.0764 3.9879 N 0 0 0 0 0 0 1.5805 3.9317 4.3543 H 0 0 0 0 0 0 2.5822 2.2671 4.8840 C 0 0 0 0 0 0 2.6362 2.5915 6.0632 O 0 0 0 0 0 0 3.1324 1.1013 4.4264 N 0 0 0 0 0 0 3.0094 0.7602 3.0537 C 0 0 0 0 0 0 2.9930 -0.2091 1.0873 C 0 0 0 0 0 0 3.1849 -1.1318 0.1450 N 0 0 0 0 0 0 3.8335 -2.3670 0.3601 N 0 0 0 0 0 0 3.8115 0.2025 5.3652 C 0 0 0 0 0 0 -0.3490 0.8849 0.8984 O 0 0 0 0 0 0 -4.3234 0.0736 -1.7312 H 0 0 0 0 0 0 -4.6345 0.9320 -3.2384 H 0 0 0 0 0 0 -3.3381 -0.2541 -3.1534 H 0 0 0 0 0 0 -2.4109 2.0444 -3.0805 H 0 0 0 0 0 0 -2.8925 3.5549 -1.1288 H 0 0 0 0 0 0 -4.3782 3.1847 -1.9822 H 0 0 0 0 0 0 -4.0100 2.3627 -0.4705 H 0 0 0 0 0 0 -0.7785 2.7201 -0.8938 H 0 0 0 0 0 0 -0.2067 1.7994 -2.2847 H 0 0 0 0 0 0 2.2894 1.1348 -1.1505 H 0 0 0 0 0 0 1.6904 2.5191 -0.2836 H 0 0 0 0 0 0 2.8402 -0.9648 -0.7954 H 0 0 0 0 0 0 3.1933 -3.1383 0.1606 H 0 0 0 0 0 0 4.6319 -2.4589 -0.2713 H 0 0 0 0 0 0 4.5787 0.7390 5.9279 H 0 0 0 0 0 0 3.0990 -0.2025 6.0866 H 0 0 0 0 0 0 4.3014 -0.6374 4.8739 H 0 0 0 0 0 0 -1.2808 0.7780 0.7275 H 0 0 0 0 0 0 3.3957 -0.3537 2.3594 N 0 3 0 0 0 0 3.8682 -1.1815 2.6977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 42 2 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 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00237787 > 6_R_23_5_8_7 > -34.0063 > 6.21367e-05 > 1 > 6_R_23_5_8_7 > 6_R_23_5_8_7 > ZINC00237787-88 $$$$ ZINC00237789 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.6949 -5.2452 2.5618 C 0 0 0 0 0 0 -3.7822 -4.2158 2.9024 C 0 0 0 0 0 0 -4.2211 -4.3278 4.3650 C 0 0 0 0 0 0 -3.2826 -2.8981 2.7274 O 0 0 0 0 0 0 -3.2910 -2.4373 1.3825 C 0 0 0 0 0 0 -2.7433 -1.0070 1.4073 C 0 0 2 0 0 0 -3.3161 -0.4142 2.1233 H 0 0 0 0 0 0 -2.7780 -0.3345 0.0244 C 0 0 0 0 0 0 -2.4838 1.0969 0.0728 N 0 0 0 0 0 0 -3.3689 2.1718 -0.0127 C 0 0 0 0 0 0 -4.8291 2.1915 -0.1000 C 0 0 0 0 0 0 -5.5196 1.1752 -0.0750 O 0 0 0 0 0 0 -5.3459 3.4303 -0.1975 N 0 0 0 0 0 0 -6.3469 3.4992 -0.2643 H 0 0 0 0 0 0 -4.6656 4.6063 -0.2080 C 0 0 0 0 0 0 -5.2870 5.6629 -0.3026 O 0 0 0 0 0 0 -3.3006 4.5585 -0.1088 N 0 0 0 0 0 0 -2.6307 3.3093 -0.0084 C 0 0 0 0 0 0 -1.2759 3.0229 0.1053 N 0 0 0 0 0 0 -1.2713 1.6907 0.1765 C 0 0 0 0 0 0 -0.1284 0.9334 0.3585 N 0 0 0 0 0 0 1.1665 1.4608 0.4891 N 0 0 0 0 0 0 -2.5208 5.7970 -0.1089 C 0 0 0 0 0 0 -1.4034 -1.1227 1.8414 O 0 0 0 0 0 0 -1.7968 -5.0811 3.1580 H 0 0 0 0 0 0 -3.0432 -6.2592 2.7597 H 0 0 0 0 0 0 -2.4089 -5.2035 1.5115 H 0 0 0 0 0 0 -4.6578 -4.3774 2.2706 H 0 0 0 0 0 0 -4.9905 -3.5910 4.5973 H 0 0 0 0 0 0 -4.6328 -5.3142 4.5798 H 0 0 0 0 0 0 -3.3847 -4.1584 5.0437 H 0 0 0 0 0 0 -4.3124 -2.4396 0.9979 H 0 0 0 0 0 0 -2.6899 -3.0733 0.7314 H 0 0 0 0 0 0 -3.7497 -0.4854 -0.4413 H 0 0 0 0 0 0 -2.0649 -0.8123 -0.6492 H 0 0 0 0 0 0 -0.3134 0.0001 0.7381 H 0 0 0 0 0 0 1.1791 2.3699 0.0259 H 0 0 0 0 0 0 1.3577 1.6245 1.4760 H 0 0 0 0 0 0 -2.6847 6.3497 -1.0348 H 0 0 0 0 0 0 -2.8187 6.4350 0.7240 H 0 0 0 0 0 0 -1.4498 5.6152 -0.0183 H 0 0 0 0 0 0 -1.4365 -1.6934 2.6030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 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 34 1 0 0 0 8 35 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00237789 > 6_S_24_5_8_7 > -46.3081 > 6.08603e-05 > 1 > 6_S_24_5_8_7 > 6_S_24_5_8_7 > ZINC00237789-89 $$$$ ZINC00237789 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.4147 -5.1030 2.7500 C 0 0 0 0 0 0 -3.6865 -4.2526 2.8833 C 0 0 0 0 0 0 -4.3089 -4.3915 4.2754 C 0 0 0 0 0 0 -3.3793 -2.8761 2.7095 O 0 0 0 0 0 0 -3.2553 -2.4640 1.3560 C 0 0 0 0 0 0 -2.9624 -0.9608 1.4003 C 0 0 2 0 0 0 -3.7319 -0.4621 1.9929 H 0 0 0 0 0 0 -2.8745 -0.3174 0.0054 C 0 0 0 0 0 0 -2.5669 1.1291 0.0510 N 0 0 0 0 0 0 -3.4202 2.2016 -0.0372 C 0 0 0 0 0 0 -4.9058 2.2860 -0.1533 C 0 0 0 0 0 0 -5.6199 1.2897 -0.1711 O 0 0 0 0 0 0 -5.3784 3.5434 -0.2281 N 0 0 0 0 0 0 -6.3787 3.6423 -0.3093 H 0 0 0 0 0 0 -4.6684 4.6975 -0.2015 C 0 0 0 0 0 0 -5.2482 5.7724 -0.2794 O 0 0 0 0 0 0 -3.3080 4.6125 -0.0859 N 0 0 0 0 0 0 -2.6887 3.3373 -0.0024 C 0 0 0 0 0 0 -1.3227 1.6350 0.1775 C 0 0 0 0 0 0 -0.1948 0.9533 0.3448 N 0 0 0 0 0 0 1.0928 1.5274 0.4098 N 0 0 0 0 0 0 -2.5068 5.8405 -0.0496 C 0 0 0 0 0 0 -1.7141 -0.8268 2.0433 O 0 0 0 0 0 0 -1.6482 -4.7806 3.4553 H 0 0 0 0 0 0 -2.6275 -6.1533 2.9522 H 0 0 0 0 0 0 -1.9905 -5.0505 1.7481 H 0 0 0 0 0 0 -4.4258 -4.5730 2.1466 H 0 0 0 0 0 0 -5.2103 -3.7846 4.3622 H 0 0 0 0 0 0 -4.5875 -5.4255 4.4817 H 0 0 0 0 0 0 -3.6165 -4.0709 5.0543 H 0 0 0 0 0 0 -4.1889 -2.6498 0.8222 H 0 0 0 0 0 0 -2.4614 -3.0038 0.8381 H 0 0 0 0 0 0 -3.8097 -0.4612 -0.5360 H 0 0 0 0 0 0 -2.1074 -0.8101 -0.5951 H 0 0 0 0 0 0 -0.2916 -0.0087 0.6828 H 0 0 0 0 0 0 1.5265 1.2966 1.3059 H 0 0 0 0 0 0 1.6838 1.1308 -0.3232 H 0 0 0 0 0 0 -2.6613 6.4257 -0.9586 H 0 0 0 0 0 0 -2.8020 6.4653 0.7961 H 0 0 0 0 0 0 -1.4375 5.6526 0.0401 H 0 0 0 0 0 0 -1.7638 -1.4089 2.7979 H 0 0 0 0 0 0 -1.3761 2.9740 0.1205 N 0 3 0 0 0 0 -0.5532 3.5584 0.1897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 42 2 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 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00237789 > 6_S_23_5_8_7 > -35.5194 > 0.000107373 > 1 > 6_S_23_5_8_7 > 6_S_23_5_8_7 > ZINC00237789-90 $$$$ ZINC00242331 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.1532 1.5277 0.1143 C 0 0 0 0 0 0 0.2738 0.0228 -0.0737 C 0 0 0 0 0 0 0.6273 -0.4365 -1.1557 O 0 0 0 0 0 0 -0.0047 -0.7364 0.9880 N 0 0 0 0 0 0 0.0215 -2.1925 1.0167 C 0 0 1 0 0 0 0.5202 -2.6045 0.1367 H 0 0 0 0 0 0 0.7676 -2.6343 2.2882 C 0 0 2 0 0 0 1.8271 -2.3949 2.1805 H 0 0 0 0 0 0 0.6257 -4.1438 2.5596 C 0 0 2 0 0 0 1.2556 -4.6886 1.8535 H 0 0 0 0 0 0 -0.8436 -4.6089 2.4004 C 0 0 1 0 0 0 -1.4523 -4.2078 3.2141 H 0 0 0 0 0 0 -1.3407 -4.1469 1.1503 O 0 0 0 0 0 0 -1.4151 -2.7573 1.0513 C 0 0 2 0 0 0 -1.9708 -2.3460 1.8985 H 0 0 0 0 0 0 -2.0479 -2.3805 -0.1288 O 0 0 0 0 0 0 -3.4269 -2.7082 -0.2190 C 0 0 0 0 0 0 -3.6038 -4.0122 -1.0196 C 0 0 0 0 0 0 -5.0905 -4.3234 -1.2596 C 0 0 0 0 0 0 -5.7990 -3.1516 -1.9591 C 0 0 0 0 0 0 -5.6151 -1.8417 -1.1750 C 0 0 0 0 0 0 -4.1260 -1.5418 -0.9355 C 0 0 0 0 0 0 -0.9888 -6.1359 2.3434 C 0 0 0 0 0 0 -2.3640 -6.4494 2.3517 O 0 0 0 0 0 0 1.0916 -4.3607 3.8882 O 0 0 0 0 0 0 0.3003 -1.9394 3.4349 O 0 0 0 0 0 0 0.8198 1.8700 0.9055 H 0 0 0 0 0 0 0.4209 2.0469 -0.8064 H 0 0 0 0 0 0 -0.8706 1.7978 0.3721 H 0 0 0 0 0 0 -0.2210 -0.3044 1.8746 H 0 0 0 0 0 0 -3.8730 -2.8206 0.7713 H 0 0 0 0 0 0 -3.0897 -3.9210 -1.9774 H 0 0 0 0 0 0 -3.1338 -4.8464 -0.5005 H 0 0 0 0 0 0 -5.5788 -4.5310 -0.3066 H 0 0 0 0 0 0 -5.1880 -5.2285 -1.8601 H 0 0 0 0 0 0 -6.8611 -3.3721 -2.0742 H 0 0 0 0 0 0 -5.3991 -3.0325 -2.9673 H 0 0 0 0 0 0 -6.1326 -1.9114 -0.2173 H 0 0 0 0 0 0 -6.0776 -1.0157 -1.7164 H 0 0 0 0 0 0 -4.0184 -0.6290 -0.3489 H 0 0 0 0 0 0 -3.6323 -1.3520 -1.8898 H 0 0 0 0 0 0 -0.5160 -6.5446 1.4490 H 0 0 0 0 0 0 -0.5216 -6.6068 3.2086 H 0 0 0 0 0 0 -2.7649 -5.9491 1.6525 H 0 0 0 0 0 0 1.1090 -5.2910 4.0636 H 0 0 0 0 0 0 0.5934 -2.4923 4.1565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00242331 > 5_S_4_14_7_6 > 7_R_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_S_13_16_5_15 > 2.48237 > 6.25751e-05 > 1 > 5_S_4_14_7_6 > 7_R_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_S_13_16_5_15 > 5_S_4_14_7_6 > 7_R_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_S_13_16_5_15 > ZINC00242331-91 $$$$ ZINC00243722 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.7503 6.1889 2.3729 C 0 0 0 0 0 0 4.5197 5.4578 1.8673 C 0 0 0 0 0 0 4.5810 4.0658 1.6532 C 0 0 0 0 0 0 3.4555 3.3641 1.1837 C 0 0 0 0 0 0 2.2477 4.0472 0.9198 C 0 0 0 0 0 0 2.1906 5.4404 1.1303 C 0 0 0 0 0 0 3.3149 6.1505 1.6032 C 0 0 0 0 0 0 3.2136 7.6500 1.8201 C 0 0 0 0 0 0 1.1395 3.4228 0.4685 N 0 0 0 0 0 0 1.0459 1.9903 0.2325 C 0 0 1 0 0 0 1.4079 1.5079 1.1432 H 0 0 0 0 0 0 -0.4163 1.5569 -0.0153 C 0 0 1 0 0 0 -1.0471 2.0137 0.7500 H 0 0 0 0 0 0 -0.8934 1.9691 -1.4228 C 0 0 1 0 0 0 -1.0800 3.0437 -1.4490 H 0 0 0 0 0 0 0.1143 1.5998 -2.5230 C 0 0 1 0 0 0 -0.1683 2.1146 -3.4427 H 0 0 0 0 0 0 1.5477 2.0204 -2.1366 C 0 0 1 0 0 0 1.5915 3.1110 -2.1409 H 0 0 0 0 0 0 1.8434 1.5394 -0.8234 O 0 0 0 0 0 0 2.6158 1.4825 -3.1055 C 0 0 0 0 0 0 3.7683 2.3064 -3.0843 O 0 0 0 0 0 0 0.0076 0.2113 -2.7910 O 0 0 0 0 0 0 -2.1002 1.2576 -1.6434 O 0 0 0 0 0 0 -0.5559 0.1569 0.1170 O 0 0 0 0 0 0 5.5414 6.6750 3.3260 H 0 0 0 0 0 0 6.5860 5.5049 2.5230 H 0 0 0 0 0 0 6.0648 6.9475 1.6561 H 0 0 0 0 0 0 5.4955 3.5230 1.8418 H 0 0 0 0 0 0 3.5456 2.3014 1.0155 H 0 0 0 0 0 0 1.2740 5.9764 0.9340 H 0 0 0 0 0 0 3.4130 7.8990 2.8626 H 0 0 0 0 0 0 3.9345 8.1753 1.1934 H 0 0 0 0 0 0 2.2202 8.0243 1.5717 H 0 0 0 0 0 0 0.4317 4.0079 0.0546 H 0 0 0 0 0 0 2.8716 0.4519 -2.8556 H 0 0 0 0 0 0 2.2307 1.4749 -4.1260 H 0 0 0 0 0 0 4.4873 1.8282 -3.4678 H 0 0 0 0 0 0 -0.9306 0.0539 -2.8248 H 0 0 0 0 0 0 -2.0604 0.5617 -0.9875 H 0 0 0 0 0 0 0.0907 -0.2155 -0.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00243722 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 19.4283 > 8.67312e-05 > 1 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC00243722-92 $$$$ ZINC00262421 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.4571 -1.3461 0.8845 C 0 0 0 0 0 0 -2.0360 -0.8739 1.1522 C 0 0 0 0 0 0 -1.5995 -0.8486 2.2990 O 0 0 0 0 0 0 -1.3138 -0.5130 0.0894 N 0 0 0 0 0 0 0.0540 -0.0124 0.1277 C 0 0 1 0 0 0 0.5512 -0.2722 1.0649 H 0 0 0 0 0 0 0.8192 -0.6353 -1.0551 C 0 0 2 0 0 0 0.9733 -1.6979 -0.8585 H 0 0 0 0 0 0 2.1900 0.0264 -1.2957 C 0 0 2 0 0 0 2.8838 -0.3120 -0.5236 H 0 0 0 0 0 0 2.0849 1.5708 -1.2484 C 0 0 1 0 0 0 1.5352 1.9372 -2.1185 H 0 0 0 0 0 0 1.4084 1.9419 -0.0551 O 0 0 0 0 0 0 0.0757 1.5261 -0.0109 C 0 0 2 0 0 0 -0.4593 1.8308 -0.9144 H 0 0 0 0 0 0 -0.5635 2.0664 1.1013 O 0 0 0 0 0 0 -0.8396 3.4174 1.1174 C 0 0 0 0 0 0 -0.4461 4.3374 0.1137 C 0 0 0 0 0 0 -0.7760 5.7026 0.2235 C 0 0 0 0 0 0 -1.5071 6.1787 1.3390 C 0 0 0 0 0 0 -1.8950 5.2613 2.3336 C 0 0 0 0 0 0 -1.5642 3.8976 2.2243 C 0 0 0 0 0 0 -1.8714 7.4939 1.5256 O 0 0 0 0 0 0 -1.4836 8.4426 0.5429 C 0 0 0 0 0 0 3.4488 2.2691 -1.1631 C 0 0 0 0 0 0 3.2355 3.6623 -1.2287 O 0 0 0 0 0 0 2.6360 -0.4193 -2.5729 O 0 0 0 0 0 0 0.0739 -0.5432 -2.2600 O 0 0 0 0 0 0 -3.4556 -2.2101 0.2203 H 0 0 0 0 0 0 -3.9427 -1.6336 1.8175 H 0 0 0 0 0 0 -4.0432 -0.5492 0.4274 H 0 0 0 0 0 0 -1.6981 -0.6055 -0.8406 H 0 0 0 0 0 0 0.1166 4.0246 -0.7519 H 0 0 0 0 0 0 -0.4538 6.3656 -0.5643 H 0 0 0 0 0 0 -2.4520 5.6087 3.1911 H 0 0 0 0 0 0 -1.8693 3.2083 2.9984 H 0 0 0 0 0 0 -0.3982 8.4992 0.4498 H 0 0 0 0 0 0 -1.9192 8.2098 -0.4297 H 0 0 0 0 0 0 -1.8408 9.4299 0.8356 H 0 0 0 0 0 0 3.9681 2.0135 -0.2381 H 0 0 0 0 0 0 4.0903 1.9758 -1.9945 H 0 0 0 0 0 0 2.6522 3.8857 -0.5138 H 0 0 0 0 0 0 3.5230 -0.1195 -2.7150 H 0 0 0 0 0 0 0.7392 -0.6623 -2.9353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00262421 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 2.88284 > 7.29588e-05 > 1 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > ZINC00262421-93 $$$$ ZINC00274473 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 9.2729 3.2005 0.5972 C 0 0 0 0 0 0 7.9231 2.4623 0.6753 C 0 0 0 0 0 0 7.0992 2.4287 -0.6378 C 0 0 1 0 0 0 7.8380 1.7332 -1.7899 C 0 0 0 0 0 0 5.7265 1.8038 -0.4279 C 0 0 0 0 0 0 4.4743 2.0518 -0.9682 C 0 0 0 0 0 0 3.6845 1.0915 -0.3298 N 0 0 0 0 0 0 4.4155 0.2845 0.4658 N 0 0 0 0 0 0 5.6374 0.6712 0.3836 N 0 0 0 0 0 0 2.2996 0.8342 -0.4133 C 0 0 0 0 0 0 1.7688 -0.4166 -0.8502 C 0 0 0 0 0 0 0.4634 -0.3871 -0.8293 N 0 0 0 0 0 0 0.1459 0.8994 -0.3631 O 0 0 0 0 0 0 1.3125 1.6398 -0.1078 N 0 0 0 0 0 0 2.4703 -1.5526 -1.2791 N 0 0 0 0 0 0 3.9473 3.0415 -1.9996 C 0 0 1 0 0 0 3.1073 2.3675 -3.1030 C 0 0 0 0 0 0 3.1789 4.2320 -1.3793 C 0 0 0 0 0 0 3.9425 4.9996 -0.2892 C 0 0 0 0 0 0 4.9919 3.6129 -2.7549 O 0 0 0 0 0 0 6.8952 3.7759 -0.9728 O 0 0 0 0 0 0 9.1432 4.2358 0.2809 H 0 0 0 0 0 0 9.7581 3.2152 1.5727 H 0 0 0 0 0 0 9.9566 2.7186 -0.1003 H 0 0 0 0 0 0 7.3206 2.9296 1.4556 H 0 0 0 0 0 0 8.1085 1.4430 1.0158 H 0 0 0 0 0 0 7.2403 1.7448 -2.7016 H 0 0 0 0 0 0 8.7869 2.2169 -2.0177 H 0 0 0 0 0 0 8.0422 0.6908 -1.5446 H 0 0 0 0 0 0 1.9704 -2.4120 -1.4503 H 0 0 0 0 0 0 3.4721 -1.6181 -1.1626 H 0 0 0 0 0 0 2.1613 1.9753 -2.7375 H 0 0 0 0 0 0 2.8455 3.0674 -3.8977 H 0 0 0 0 0 0 3.6503 1.5406 -3.5636 H 0 0 0 0 0 0 2.8752 4.9331 -2.1579 H 0 0 0 0 0 0 2.2467 3.8822 -0.9418 H 0 0 0 0 0 0 3.3237 5.7916 0.1320 H 0 0 0 0 0 0 4.2411 4.3468 0.5315 H 0 0 0 0 0 0 4.8430 5.4675 -0.6867 H 0 0 0 0 0 0 4.6168 4.2297 -3.3689 H 0 0 0 0 0 0 6.2282 3.7729 -1.6664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00274473 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > -22.292 > 5.83488e-05 > 1 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > ZINC00274473-94 $$$$ ZINC00274477 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.2233 3.2429 4.0897 C 0 0 0 0 0 0 -5.2911 3.8167 3.0049 C 0 0 0 0 0 0 -4.1447 2.8812 2.5252 C 0 0 1 0 0 0 -4.7053 1.5862 1.9178 C 0 0 0 0 0 0 -3.1750 3.5785 1.5725 C 0 0 0 0 0 0 -1.9683 3.2109 0.9931 C 0 0 0 0 0 0 -1.7242 4.2748 0.1218 N 0 0 0 0 0 0 -2.6655 5.2318 0.2064 N 0 0 0 0 0 0 -3.5422 4.8232 1.0538 N 0 0 0 0 0 0 -0.6868 4.4641 -0.8146 C 0 0 0 0 0 0 0.4794 5.2314 -0.5327 C 0 0 0 0 0 0 1.2591 5.2715 -1.5805 N 0 0 0 0 0 0 0.5838 4.5122 -2.5520 O 0 0 0 0 0 0 -0.6341 4.0231 -2.0481 N 0 0 0 0 0 0 0.8152 5.8803 0.6642 N 0 0 0 0 0 0 -1.0598 1.9879 1.0498 C 0 0 2 0 0 0 -1.4325 0.9889 -0.0581 C 0 0 0 0 0 0 -0.9473 1.2735 2.4160 C 0 0 0 0 0 0 -0.3380 2.1357 3.5392 C 0 0 0 0 0 0 0.2830 2.3314 0.7707 O 0 0 0 0 0 0 -3.4135 2.5853 3.6867 O 0 0 0 0 0 0 -6.7947 2.3905 3.7247 H 0 0 0 0 0 0 -5.6693 2.9230 4.9725 H 0 0 0 0 0 0 -6.9422 3.9963 4.4113 H 0 0 0 0 0 0 -4.8646 4.7437 3.3915 H 0 0 0 0 0 0 -5.8992 4.1099 2.1476 H 0 0 0 0 0 0 -3.9170 0.8870 1.6569 H 0 0 0 0 0 0 -5.3616 1.0608 2.6095 H 0 0 0 0 0 0 -5.2735 1.7974 1.0117 H 0 0 0 0 0 0 0.3705 5.5305 1.5001 H 0 0 0 0 0 0 1.7806 6.1500 0.7676 H 0 0 0 0 0 0 -2.4542 0.6300 0.0462 H 0 0 0 0 0 0 -1.3590 1.4445 -1.0463 H 0 0 0 0 0 0 -0.7832 0.1129 -0.0567 H 0 0 0 0 0 0 -0.3314 0.3787 2.3163 H 0 0 0 0 0 0 -1.9162 0.8888 2.7231 H 0 0 0 0 0 0 0.7184 2.3369 3.3617 H 0 0 0 0 0 0 -0.8391 3.0984 3.6271 H 0 0 0 0 0 0 -0.4186 1.6287 4.5007 H 0 0 0 0 0 0 0.8156 1.5548 0.8596 H 0 0 0 0 0 0 -3.0756 3.4053 4.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00274477 > 3_S_21_5_2_4 > 16_S_20_6_18_17 > -14.9627 > 6.47739e-05 > 1 > 3_S_21_5_2_4 > 16_S_20_6_18_17 > 3_S_21_5_2_4 > 16_S_20_6_18_17 > ZINC00274477-95 $$$$ ZINC00274479 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.1808 0.3400 -2.6997 C 0 0 0 0 0 0 1.4460 0.5187 -1.8381 C 0 0 0 0 0 0 1.2211 1.0721 -0.4019 C 0 0 2 0 0 0 0.5785 2.4668 -0.4421 C 0 0 0 0 0 0 2.4934 1.0551 0.4403 C 0 0 0 0 0 0 2.7515 1.2563 1.7891 C 0 0 0 0 0 0 4.1423 1.0957 1.8474 N 0 0 0 0 0 0 4.6767 0.8610 0.6347 N 0 0 0 0 0 0 3.7103 0.8507 -0.2120 N 0 0 0 0 0 0 5.0427 1.1455 2.9350 C 0 0 0 0 0 0 5.2588 0.0460 3.8166 C 0 0 0 0 0 0 6.2002 0.3303 4.6769 N 0 0 0 0 0 0 6.6030 1.6336 4.3403 O 0 0 0 0 0 0 5.8759 2.1124 3.2368 N 0 0 0 0 0 0 4.6043 -1.1931 3.8236 N 0 0 0 0 0 0 1.8977 1.6265 3.0008 C 0 0 2 0 0 0 0.4925 1.0065 3.0246 C 0 0 0 0 0 0 1.7736 3.1566 3.2102 C 0 0 0 0 0 0 3.0943 3.9270 3.3468 C 0 0 0 0 0 0 2.4568 1.1229 4.1941 O 0 0 0 0 0 0 0.3500 0.1478 0.2019 O 0 0 0 0 0 0 -0.5538 -0.3021 -2.2134 H 0 0 0 0 0 0 -0.2989 1.2929 -2.9191 H 0 0 0 0 0 0 0.4330 -0.1191 -3.6555 H 0 0 0 0 0 0 2.1372 1.1729 -2.3721 H 0 0 0 0 0 0 1.9467 -0.4491 -1.7797 H 0 0 0 0 0 0 0.3413 2.8337 0.5508 H 0 0 0 0 0 0 1.2495 3.1885 -0.9085 H 0 0 0 0 0 0 -0.3563 2.4700 -1.0001 H 0 0 0 0 0 0 3.6518 -1.1397 3.4899 H 0 0 0 0 0 0 4.7122 -1.7178 4.6767 H 0 0 0 0 0 0 0.5293 -0.0741 2.8823 H 0 0 0 0 0 0 -0.0197 1.1899 3.9698 H 0 0 0 0 0 0 -0.1539 1.4285 2.2585 H 0 0 0 0 0 0 1.2268 3.5953 2.3782 H 0 0 0 0 0 0 1.1627 3.3633 4.0902 H 0 0 0 0 0 0 3.7016 3.8457 2.4453 H 0 0 0 0 0 0 2.9060 4.9875 3.5131 H 0 0 0 0 0 0 3.6821 3.5650 4.1903 H 0 0 0 0 0 0 1.9495 1.4496 4.9231 H 0 0 0 0 0 0 0.7927 -0.6877 0.1952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00274479 > 3_R_21_5_2_4 > 16_S_20_6_18_17 > -15.3715 > 0.000120348 > 1 > 3_R_21_5_2_4 > 16_S_20_6_18_17 > 3_R_21_5_2_4 > 16_S_20_6_18_17 > ZINC00274479-96 $$$$ ZINC00285127 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 3.3312 1.2880 -0.8815 C 0 0 0 0 0 0 1.9650 1.0695 -1.1899 O 0 0 0 0 0 0 1.0310 1.6872 -0.4634 C 0 0 0 0 0 0 1.2689 2.4407 0.4784 O 0 0 0 0 0 0 -0.2053 1.3108 -0.9586 N 0 0 0 0 0 0 -1.4929 1.6964 -0.5046 C 0 0 0 0 0 0 -1.7253 2.8318 0.3105 C 0 0 0 0 0 0 -3.0347 3.1616 0.7131 C 0 0 0 0 0 0 -4.1184 2.3619 0.3000 C 0 0 0 0 0 0 -3.8968 1.2354 -0.5131 C 0 0 0 0 0 0 -2.5883 0.9085 -0.9203 C 0 0 0 0 0 0 -5.8014 2.7234 0.8144 S 0 0 0 0 0 0 -6.4231 3.5519 -0.2290 O 0 0 0 0 0 0 -6.4269 1.4618 1.2384 O 0 0 0 0 0 0 -5.6297 3.7104 2.2196 N 0 0 0 0 0 0 -5.7240 5.1719 2.1116 C 0 0 0 0 0 0 -7.1942 5.6190 2.1298 C 0 0 0 0 0 0 -7.6431 5.7362 3.4659 O 0 0 0 0 0 0 -5.6898 3.1280 3.5710 C 0 0 0 0 0 0 -4.5367 2.1431 3.8173 C 0 0 0 0 0 0 -3.3238 2.8608 3.9386 O 0 0 0 0 0 0 3.9628 0.7174 -1.5619 H 0 0 0 0 0 0 3.5875 2.3436 -0.9815 H 0 0 0 0 0 0 3.5542 0.9718 0.1384 H 0 0 0 0 0 0 -0.1536 0.6358 -1.7042 H 0 0 0 0 0 0 -0.9181 3.4692 0.6389 H 0 0 0 0 0 0 -3.2015 4.0185 1.3480 H 0 0 0 0 0 0 -4.7383 0.6300 -0.8176 H 0 0 0 0 0 0 -2.4351 0.0417 -1.5466 H 0 0 0 0 0 0 -5.1408 5.6583 2.8949 H 0 0 0 0 0 0 -5.2721 5.4728 1.1655 H 0 0 0 0 0 0 -7.2874 6.5958 1.6534 H 0 0 0 0 0 0 -7.8320 4.9324 1.5709 H 0 0 0 0 0 0 -8.5751 5.8937 3.4551 H 0 0 0 0 0 0 -5.6861 3.9111 4.3306 H 0 0 0 0 0 0 -6.6446 2.6105 3.6735 H 0 0 0 0 0 0 -4.7121 1.6044 4.7493 H 0 0 0 0 0 0 -4.4608 1.3904 3.0326 H 0 0 0 0 0 0 -2.6143 2.2463 4.0528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00285127 > -27.0496 > 0.000154283 > 1 > ZINC00285127-97 $$$$ ZINC00299677 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.8104 -2.4969 2.2959 C 0 0 0 0 0 0 -5.4168 -1.1615 2.5084 C 0 0 0 0 0 0 -4.0641 -0.7909 2.3775 C 0 0 0 0 0 0 -3.0936 -1.7542 2.0328 C 0 0 0 0 0 0 -3.4952 -3.0990 1.8203 C 0 0 0 0 0 0 -4.8501 -3.4675 1.9518 C 0 0 0 0 0 0 -2.4424 -4.1064 1.4559 C 0 0 0 0 0 0 -2.6933 -5.2879 1.2475 O 0 0 0 0 0 0 -1.1944 -3.6247 1.3631 N 0 0 0 0 0 0 -0.4876 -4.3038 1.1302 H 0 0 0 0 0 0 -0.8904 -2.2813 1.5884 C 0 0 0 0 0 0 -1.7501 -1.3610 1.9033 N 0 0 0 0 0 0 0.5783 -1.9454 1.3892 C 0 0 0 0 0 0 0.4719 -0.4039 -0.5693 C 0 0 0 0 0 0 0.4114 1.0782 -0.9676 C 0 0 0 0 0 0 1.6820 1.8456 -0.5453 C 0 0 0 0 0 0 1.9586 1.6051 0.9543 C 0 0 0 0 0 0 1.9766 0.1106 1.3105 C 0 0 0 0 0 0 1.4872 3.3437 -0.7998 C 0 0 0 0 0 0 0.5899 3.9438 -0.2264 O 0 0 0 0 0 0 2.3020 3.9623 -1.6425 N 0 0 0 0 0 0 -6.8496 -2.7777 2.3986 H 0 0 0 0 0 0 -6.1570 -0.4200 2.7743 H 0 0 0 0 0 0 -3.7822 0.2386 2.5465 H 0 0 0 0 0 0 -5.1538 -4.4931 1.7906 H 0 0 0 0 0 0 1.0650 -2.6512 0.7134 H 0 0 0 0 0 0 1.0654 -2.0450 2.3608 H 0 0 0 0 0 0 -0.4676 -0.8816 -0.8538 H 0 0 0 0 0 0 1.2616 -0.9095 -1.1286 H 0 0 0 0 0 0 0.2717 1.1640 -2.0472 H 0 0 0 0 0 0 -0.4740 1.5363 -0.5199 H 0 0 0 0 0 0 2.5306 1.4851 -1.1293 H 0 0 0 0 0 0 1.2050 2.1111 1.5627 H 0 0 0 0 0 0 2.9118 2.0609 1.2298 H 0 0 0 0 0 0 2.1169 0.0089 2.3884 H 0 0 0 0 0 0 2.8275 -0.3806 0.8342 H 0 0 0 0 0 0 3.0475 3.4895 -2.1269 H 0 0 0 0 0 0 2.1462 4.9504 -1.7887 H 0 0 0 0 0 0 0.7118 -0.5483 0.8929 N 0 3 0 0 0 0 -0.0474 -0.0544 1.3540 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 39 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 19 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00299677 > -24.7583 > 0.000113546 > 1 > ZINC00299677-98 $$$$ ZINC00303160 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 1.0212 1.4187 -6.4790 C 0 0 0 0 0 0 0.4249 1.4782 -5.1944 O 0 0 0 0 0 0 -0.2215 0.2562 -4.8413 C 0 0 0 0 0 0 -0.8454 0.3868 -3.4497 C 0 0 0 0 0 0 -1.4359 -0.5605 -2.9364 O 0 0 0 0 0 0 -0.7055 1.5711 -2.8448 N 0 0 0 0 0 0 -1.2396 1.9216 -1.5348 C 0 0 0 0 0 0 -0.3944 1.3274 -0.3956 C 0 0 0 0 0 0 -0.9326 1.7110 0.9697 C 0 0 0 0 0 0 -0.3921 2.8168 1.6621 C 0 0 0 0 0 0 -0.8998 3.1727 2.9277 C 0 0 0 0 0 0 -1.9489 2.4245 3.4940 C 0 0 0 0 0 0 -2.4916 1.3185 2.8119 C 0 0 0 0 0 0 -1.9822 0.9631 1.5467 C 0 0 0 0 0 0 -2.5695 2.8793 5.1107 S 0 0 0 0 0 0 -2.9846 4.2875 5.0982 O 0 0 0 0 0 0 -3.4673 1.8206 5.5903 O 0 0 0 0 0 0 -1.1797 2.7910 6.0841 N 0 0 0 0 0 0 1.7828 0.6391 -6.5258 H 0 0 0 0 0 0 0.2761 1.2266 -7.2523 H 0 0 0 0 0 0 1.5016 2.3707 -6.7056 H 0 0 0 0 0 0 0.4930 -0.5684 -4.8331 H 0 0 0 0 0 0 -1.0066 0.0147 -5.5594 H 0 0 0 0 0 0 -0.2017 2.2651 -3.3818 H 0 0 0 0 0 0 -2.2730 1.5774 -1.4575 H 0 0 0 0 0 0 -1.2666 3.0084 -1.4518 H 0 0 0 0 0 0 -0.3740 0.2387 -0.4689 H 0 0 0 0 0 0 0.6413 1.6580 -0.4822 H 0 0 0 0 0 0 0.4103 3.3959 1.2277 H 0 0 0 0 0 0 -0.4978 4.0157 3.4712 H 0 0 0 0 0 0 -3.2951 0.7517 3.2597 H 0 0 0 0 0 0 -2.4007 0.1167 1.0195 H 0 0 0 0 0 0 -0.9581 1.8105 6.2405 H 0 0 0 0 0 0 -1.3846 3.2562 6.9654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00303160 > -24.1048 > 8.44693e-05 > 1 > ZINC00303160-99 $$$$ ZINC00304117 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.1855 1.4756 -0.4990 C 0 0 0 0 0 0 0.1799 0.0775 -0.6761 C 0 0 0 0 0 0 1.1668 -0.7088 -0.0524 C 0 0 0 0 0 0 2.1650 -0.1116 0.7413 C 0 0 0 0 0 0 2.1701 1.2869 0.9166 C 0 0 0 0 0 0 1.1810 2.0825 0.2979 C 0 0 0 0 0 0 1.1887 3.5859 0.4982 C 0 0 0 0 0 0 0.5099 3.9936 1.8172 C 0 0 0 0 0 0 0.4933 5.4416 1.9961 N 0 0 0 0 0 0 1.5508 6.1679 2.3777 C 0 0 0 0 0 0 2.6519 5.6669 2.5934 O 0 0 0 0 0 0 1.3391 7.6798 2.5354 C 0 0 0 0 0 0 2.2364 8.4641 1.5544 C 0 0 0 0 0 0 2.0573 9.9836 1.7172 C 0 0 0 0 0 0 2.3240 10.4217 3.1661 C 0 0 0 0 0 0 1.4406 9.6443 4.1549 C 0 0 0 0 0 0 1.6212 8.1257 3.9859 C 0 0 0 0 0 0 1.1538 -2.4816 -0.3022 S 0 0 0 0 0 0 2.3883 -3.0497 0.2545 O 0 0 0 0 0 0 -0.1653 -3.0173 0.0565 O 0 0 0 0 0 0 1.2928 -2.6224 -1.9897 N 0 0 0 0 0 0 -0.5761 2.0758 -0.9759 H 0 0 0 0 0 0 -0.5741 -0.4035 -1.2826 H 0 0 0 0 0 0 2.9179 -0.7270 1.2124 H 0 0 0 0 0 0 2.9336 1.7471 1.5290 H 0 0 0 0 0 0 2.2233 3.9329 0.4822 H 0 0 0 0 0 0 0.6935 4.0664 -0.3464 H 0 0 0 0 0 0 -0.5182 3.6309 1.8338 H 0 0 0 0 0 0 1.0173 3.5250 2.6631 H 0 0 0 0 0 0 -0.3792 5.9234 1.8461 H 0 0 0 0 0 0 0.2983 7.9112 2.3046 H 0 0 0 0 0 0 3.2833 8.2032 1.7212 H 0 0 0 0 0 0 2.0116 8.1746 0.5270 H 0 0 0 0 0 0 1.0447 10.2681 1.4280 H 0 0 0 0 0 0 2.7304 10.5112 1.0403 H 0 0 0 0 0 0 2.1481 11.4930 3.2707 H 0 0 0 0 0 0 3.3750 10.2577 3.4092 H 0 0 0 0 0 0 0.3941 9.9102 4.0000 H 0 0 0 0 0 0 1.6840 9.9353 5.1776 H 0 0 0 0 0 0 0.9619 7.5972 4.6758 H 0 0 0 0 0 0 2.6392 7.8488 4.2671 H 0 0 0 0 0 0 2.2511 -2.4051 -2.2529 H 0 0 0 0 0 0 1.0610 -3.5798 -2.2442 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC00304117 > -18.4882 > 6.69803e-05 > 1 > ZINC00304117-100 $$$$ ZINC00305026 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.5814 1.3486 -4.0034 C 0 0 0 0 0 0 -1.3572 2.0542 -2.8731 C 0 0 0 0 0 0 -2.6387 1.2573 -2.5750 C 0 0 0 0 0 0 -1.7454 3.4857 -3.2942 C 0 0 0 0 0 0 -0.5672 2.0751 -1.6390 N 0 0 0 0 0 0 0.6263 2.6471 -1.4044 C 0 0 0 0 0 0 1.2582 3.2730 -2.2507 O 0 0 0 0 0 0 1.2066 2.4810 -0.0012 C 0 0 0 0 0 0 -0.0368 2.1254 1.2879 S 0 0 0 0 0 0 1.0344 2.0726 2.6951 C 0 0 0 0 0 0 2.3621 2.0504 2.6491 N 0 0 0 0 0 0 2.7543 1.9506 3.9752 N 0 0 0 0 0 0 1.7269 1.9097 4.7730 N 0 0 0 0 0 0 0.6383 2.0092 3.9772 N 0 0 0 0 0 0 -0.7036 1.9815 4.4242 C 0 0 0 0 0 0 -1.6167 2.9962 4.0594 C 0 0 0 0 0 0 -2.9452 2.9592 4.5286 C 0 0 0 0 0 0 -3.3771 1.9070 5.3692 C 0 0 0 0 0 0 -2.4528 0.9128 5.7563 C 0 0 0 0 0 0 -1.1244 0.9488 5.2882 C 0 0 0 0 0 0 -4.7821 1.8597 5.8963 C 0 0 0 0 0 0 -5.0526 1.3650 6.9830 O 0 0 0 0 0 0 -5.7295 2.3165 5.0878 N 0 0 0 0 0 0 -0.2724 0.3443 -3.7119 H 0 0 0 0 0 0 -1.1901 1.2564 -4.9033 H 0 0 0 0 0 0 0.3176 1.8988 -4.2838 H 0 0 0 0 0 0 -3.2228 1.7189 -1.7778 H 0 0 0 0 0 0 -3.2813 1.1992 -3.4546 H 0 0 0 0 0 0 -2.4139 0.2338 -2.2715 H 0 0 0 0 0 0 -0.8713 4.0815 -3.5601 H 0 0 0 0 0 0 -2.4003 3.4775 -4.1660 H 0 0 0 0 0 0 -2.2686 4.0112 -2.4949 H 0 0 0 0 0 0 -0.9696 1.6127 -0.8366 H 0 0 0 0 0 0 1.9419 1.6763 -0.0316 H 0 0 0 0 0 0 1.7432 3.3939 0.2610 H 0 0 0 0 0 0 -1.2987 3.8132 3.4274 H 0 0 0 0 0 0 -3.6214 3.7556 4.2538 H 0 0 0 0 0 0 -2.7658 0.1198 6.4221 H 0 0 0 0 0 0 -0.4263 0.1832 5.5970 H 0 0 0 0 0 0 -5.4925 2.6575 4.1726 H 0 0 0 0 0 0 -6.6821 2.2661 5.4107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00305026 > -22.8722 > 8.54362e-05 > 1 > ZINC00305026-101 $$$$ ZINC00305384 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.3498 -2.6847 -0.0519 C 0 0 0 0 0 0 -0.3341 -1.5224 0.3190 C 0 0 0 0 0 0 0.2340 -0.3163 0.2878 N 0 0 0 0 0 0 1.4996 -0.2807 -0.1198 C 0 0 0 0 0 0 2.2559 -1.3046 -0.4966 N 0 0 0 0 0 0 1.6755 -2.5040 -0.4605 C 0 0 0 0 0 0 2.4353 -3.5323 -0.8391 N 0 0 0 0 0 0 2.3033 1.3054 -0.1793 S 0 0 0 0 0 0 0.9693 2.4099 0.3941 C 0 0 0 0 0 0 1.3502 3.8859 0.4562 C 0 0 0 0 0 0 0.5249 4.7126 0.8359 O 0 0 0 0 0 0 2.5929 4.2211 0.0838 N 0 0 0 0 0 0 3.1454 5.5693 0.0768 C 0 0 0 0 0 0 2.8094 6.2828 -1.2483 C 0 0 0 0 0 0 3.4501 7.6787 -1.3143 C 0 0 0 0 0 0 4.9699 7.6079 -1.0969 C 0 0 0 0 0 0 5.3061 6.9031 0.2268 C 0 0 0 0 0 0 4.6696 5.5052 0.2920 C 0 0 0 0 0 0 -1.6029 -1.5593 0.7275 N 0 0 0 0 0 0 -0.1146 -3.6578 -0.0247 H 0 0 0 0 0 0 2.1036 -4.4827 -0.8530 H 0 0 0 0 0 0 3.3867 -3.3620 -1.1277 H 0 0 0 0 0 0 0.1097 2.3063 -0.2685 H 0 0 0 0 0 0 0.6485 2.0971 1.3881 H 0 0 0 0 0 0 3.1861 3.4581 -0.2114 H 0 0 0 0 0 0 2.7078 6.1367 0.9017 H 0 0 0 0 0 0 3.1564 5.6849 -2.0921 H 0 0 0 0 0 0 1.7275 6.3734 -1.3585 H 0 0 0 0 0 0 3.0008 8.3205 -0.5550 H 0 0 0 0 0 0 3.2317 8.1423 -2.2769 H 0 0 0 0 0 0 5.3938 8.6129 -1.1022 H 0 0 0 0 0 0 5.4351 7.0735 -1.9267 H 0 0 0 0 0 0 4.9490 7.5058 1.0632 H 0 0 0 0 0 0 6.3876 6.8253 0.3432 H 0 0 0 0 0 0 4.8917 5.0478 1.2572 H 0 0 0 0 0 0 5.1273 4.8677 -0.4659 H 0 0 0 0 0 0 -2.0674 -0.7030 0.9886 H 0 0 0 0 0 0 -2.1305 -2.4147 0.7912 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 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 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 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC00305384 > -163.038 > 0.000124568 > 1 > ZINC00305384-102 $$$$ ZINC00310841 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.6410 -6.2126 0.6759 C 0 0 0 0 0 0 -4.6889 -7.1505 0.7638 C 0 0 0 0 0 0 -5.9783 -6.7988 0.3263 C 0 0 0 0 0 0 -6.2276 -5.5211 -0.2074 C 0 0 0 0 0 0 -5.1785 -4.5840 -0.2963 C 0 0 0 0 0 0 -3.8763 -4.9204 0.1545 C 0 0 0 0 0 0 -2.7621 -4.0387 0.0883 N 0 0 0 0 0 0 -2.7310 -2.7078 -0.0971 C 0 0 0 0 0 0 -3.7239 -1.9978 -0.2410 O 0 0 0 0 0 0 -1.3376 -2.0827 -0.1082 C 0 0 0 0 0 0 -1.3669 -0.5397 -0.1517 C 0 0 0 0 0 0 0.0284 0.0937 -0.0883 C 0 0 0 0 0 0 1.0081 -0.6520 -0.0443 O 0 0 0 0 0 0 0.1457 1.4453 -0.0788 N 0 0 0 0 0 0 -0.9805 2.3946 -0.1289 C 0 0 0 0 0 0 -0.9991 3.2790 1.1309 C 0 0 0 0 0 0 0.3442 3.9959 1.3268 C 0 0 0 0 0 0 1.5065 2.9936 1.2962 C 0 0 0 0 0 0 1.4542 2.1117 0.0351 C 0 0 0 0 0 0 -7.2935 -8.0095 0.4306 S 0 0 0 0 0 0 -7.3347 -8.5729 1.7856 O 0 0 0 0 0 0 -8.4959 -7.4617 -0.2100 O 0 0 0 0 0 0 -6.7401 -9.2468 -0.5933 N 0 0 0 0 0 0 -2.6571 -6.4967 1.0202 H 0 0 0 0 0 0 -4.5190 -8.1389 1.1661 H 0 0 0 0 0 0 -7.2205 -5.2633 -0.5466 H 0 0 0 0 0 0 -5.4006 -3.6161 -0.7198 H 0 0 0 0 0 0 -1.8617 -4.4630 0.2445 H 0 0 0 0 0 0 -0.7915 -2.4666 -0.9710 H 0 0 0 0 0 0 -0.8019 -2.4149 0.7823 H 0 0 0 0 0 0 -1.9550 -0.1672 0.6881 H 0 0 0 0 0 0 -1.8591 -0.2133 -1.0687 H 0 0 0 0 0 0 -0.8573 3.0209 -1.0136 H 0 0 0 0 0 0 -1.9546 1.9228 -0.2467 H 0 0 0 0 0 0 -1.2167 2.6631 2.0049 H 0 0 0 0 0 0 -1.8049 4.0111 1.0625 H 0 0 0 0 0 0 0.3452 4.5470 2.2681 H 0 0 0 0 0 0 0.4810 4.7347 0.5359 H 0 0 0 0 0 0 1.4659 2.3584 2.1824 H 0 0 0 0 0 0 2.4586 3.5237 1.3423 H 0 0 0 0 0 0 2.2878 1.4077 0.0559 H 0 0 0 0 0 0 1.6097 2.7235 -0.8543 H 0 0 0 0 0 0 -7.2941 -10.0795 -0.4051 H 0 0 0 0 0 0 -6.8648 -8.9470 -1.5574 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 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00310841 > -23.5095 > 7.70144e-05 > 1 > ZINC00310841-103 $$$$ ZINC00340882 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.4909 -3.5625 -5.5925 C 0 0 0 0 0 0 -1.8216 -2.4733 -4.6726 N 0 0 0 0 0 0 -1.5249 -2.6104 -3.2902 C 0 0 0 0 0 0 -1.8368 -1.5944 -2.4538 C 0 0 0 0 0 0 -2.4681 -0.3600 -2.9233 C 0 0 0 0 0 0 -2.7673 0.5729 -2.1827 O 0 0 0 0 0 0 -2.6953 -0.3467 -4.2502 N 0 0 0 0 0 0 -3.1268 0.4809 -4.6250 H 0 0 0 0 0 0 -2.4079 -1.3285 -5.1444 C 0 0 0 0 0 0 -2.6782 -1.1643 -6.3322 O 0 0 0 0 0 0 -1.4417 -1.9758 -1.1735 N 0 0 0 0 0 0 -0.9038 -3.2114 -1.3345 C 0 0 0 0 0 0 -0.9300 -3.6549 -2.5958 N 0 0 0 0 0 0 -0.2247 -4.1260 0.0124 S 0 0 0 0 0 0 0.3409 -5.6069 -0.8963 C 0 0 0 0 0 0 1.0137 -6.6628 -0.0203 C 0 0 0 0 0 0 1.4655 -7.6895 -0.5096 O 0 0 0 0 0 0 1.0947 -6.4373 1.2861 N 0 0 0 0 0 0 -1.5562 -1.2097 0.0603 C 0 0 0 0 0 0 -0.3652 -0.2971 0.2718 C 0 0 0 0 0 0 -0.4318 1.0427 0.2909 C 0 0 0 0 0 0 -2.3851 -3.9063 -6.1142 H 0 0 0 0 0 0 -0.7731 -3.2230 -6.3403 H 0 0 0 0 0 0 -1.0560 -4.4225 -5.0831 H 0 0 0 0 0 0 -0.5095 -6.0701 -1.3981 H 0 0 0 0 0 0 1.0452 -5.3068 -1.6731 H 0 0 0 0 0 0 0.7115 -5.5779 1.6508 H 0 0 0 0 0 0 1.5354 -7.1269 1.8722 H 0 0 0 0 0 0 -1.6422 -1.8891 0.9084 H 0 0 0 0 0 0 -2.4831 -0.6361 0.0454 H 0 0 0 0 0 0 0.5905 -0.7823 0.4134 H 0 0 0 0 0 0 0.4519 1.6441 0.4477 H 0 0 0 0 0 0 -1.3705 1.5597 0.1464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00340882 > -69.8353 > 7.3388e-05 > 1 > ZINC00340882-104 $$$$ ZINC00340882 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.7855 -4.0152 -4.6337 C 0 0 0 0 0 0 -2.6654 -2.7438 -3.9119 N 0 0 0 0 0 0 -1.8836 -2.6530 -2.7318 C 0 0 0 0 0 0 -1.7668 -1.4926 -2.0552 C 0 0 0 0 0 0 -2.4702 -0.2734 -2.5579 C 0 0 0 0 0 0 -2.4097 0.8098 -1.9879 O 0 0 0 0 0 0 -3.1754 -0.4776 -3.6858 N 0 0 0 0 0 0 -3.6638 0.3225 -4.0570 H 0 0 0 0 0 0 -3.3094 -1.6328 -4.3821 C 0 0 0 0 0 0 -3.9910 -1.6580 -5.3984 O 0 0 0 0 0 0 -0.9571 -1.7078 -0.9669 N 0 0 0 0 0 0 -0.5767 -3.0052 -0.9958 C 0 0 0 0 0 0 0.4806 -3.8131 0.1715 S 0 0 0 0 0 0 1.3018 -5.2045 -0.6677 C 0 0 0 0 0 0 0.3279 -6.3051 -1.0875 C 0 0 0 0 0 0 -0.4252 -6.1232 -2.0427 O 0 0 0 0 0 0 0.2836 -7.4210 -0.3731 N 0 0 0 0 0 0 -0.5256 -0.7422 0.0553 C 0 0 0 0 0 0 0.7269 -0.0025 -0.3634 C 0 0 0 0 0 0 0.7598 1.2974 -0.6918 C 0 0 0 0 0 0 -3.8324 -4.3169 -4.7071 H 0 0 0 0 0 0 -2.4011 -3.9155 -5.6508 H 0 0 0 0 0 0 -2.2437 -4.8323 -4.1574 H 0 0 0 0 0 0 1.8252 -4.8323 -1.5493 H 0 0 0 0 0 0 2.0654 -5.6112 -0.0035 H 0 0 0 0 0 0 0.8875 -7.5535 0.4259 H 0 0 0 0 0 0 -0.3545 -8.1545 -0.6466 H 0 0 0 0 0 0 -0.3502 -1.2585 1.0004 H 0 0 0 0 0 0 -1.3406 -0.0406 0.2397 H 0 0 0 0 0 0 1.6440 -0.5753 -0.3901 H 0 0 0 0 0 0 1.6845 1.7778 -0.9795 H 0 0 0 0 0 0 -0.1336 1.9069 -0.6771 H 0 0 0 0 0 0 -1.1446 -3.5872 -2.0650 N 0 3 0 0 0 0 -1.0244 -4.5817 -2.2881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 33 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00340882 > -71.3508 > 0.000109515 > 1 > ZINC00340882-105 $$$$ ZINC00341529 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.6871 8.7969 1.5036 C 0 0 0 0 0 0 -0.1584 8.5747 0.0806 C 0 0 0 0 0 0 1.0324 7.7225 0.0647 N 0 0 0 0 0 0 2.2770 8.4936 0.0970 C 0 0 0 0 0 0 2.8241 8.7607 -1.3111 C 0 0 0 0 0 0 0.9871 6.3599 0.0268 C 0 0 0 0 0 0 2.1638 5.5905 -0.1480 C 0 0 0 0 0 0 2.1188 4.1833 -0.1877 C 0 0 0 0 0 0 0.8936 3.5007 -0.0537 C 0 0 0 0 0 0 -0.2864 4.2547 0.1224 C 0 0 0 0 0 0 -0.2382 5.6617 0.1612 C 0 0 0 0 0 0 0.8786 2.0298 -0.0990 C 0 0 0 0 0 0 -0.2106 1.3495 -0.0257 N 0 0 0 0 0 0 -0.0908 -0.0074 -0.0704 N 0 0 0 0 0 0 -1.0916 -0.8978 -0.0117 C 0 0 0 0 0 0 -0.8678 -2.0991 -0.0712 O 0 0 0 0 0 0 -2.2982 -0.3370 0.0860 N 0 0 0 0 0 0 -3.5494 -0.9670 0.2302 C 0 0 0 0 0 0 -4.7509 -0.2356 0.0979 C 0 0 0 0 0 0 -5.7802 -1.0047 0.3247 N 0 0 0 0 0 0 -5.2189 -2.2664 0.5971 O 0 0 0 0 0 0 -3.8141 -2.2135 0.5329 N 0 0 0 0 0 0 -4.8642 1.1198 -0.2330 N 0 0 0 0 0 0 -0.9592 7.8582 1.9857 H 0 0 0 0 0 0 0.0605 9.2849 2.1290 H 0 0 0 0 0 0 -1.5729 9.4320 1.4916 H 0 0 0 0 0 0 0.0734 9.5414 -0.3698 H 0 0 0 0 0 0 -0.9362 8.1524 -0.5562 H 0 0 0 0 0 0 2.1081 9.4463 0.6017 H 0 0 0 0 0 0 3.0230 7.9852 0.7087 H 0 0 0 0 0 0 3.0353 7.8351 -1.8459 H 0 0 0 0 0 0 2.1124 9.3319 -1.9075 H 0 0 0 0 0 0 3.7498 9.3343 -1.2632 H 0 0 0 0 0 0 3.1273 6.0607 -0.2634 H 0 0 0 0 0 0 3.0388 3.6340 -0.3246 H 0 0 0 0 0 0 -1.2409 3.7622 0.2341 H 0 0 0 0 0 0 -1.1685 6.1869 0.3065 H 0 0 0 0 0 0 1.8379 1.5183 -0.1996 H 0 0 0 0 0 0 0.8441 -0.3806 -0.1507 H 0 0 0 0 0 0 -2.3012 0.6682 0.0871 H 0 0 0 0 0 0 -4.1288 1.5384 -0.7788 H 0 0 0 0 0 0 -5.7959 1.4368 -0.4556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00341529 > -44.6212 > 0.000109002 > 1 > ZINC00341529-106 $$$$ ZINC00345626 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.0914 -0.8302 -6.1498 C 0 0 0 0 0 0 2.3820 0.3138 -5.5881 N 0 0 0 0 0 0 2.8151 1.5902 -5.7779 C 0 0 0 0 0 0 1.9825 2.6906 -5.4540 C 0 0 0 0 0 0 2.4281 4.0146 -5.6268 C 0 0 0 0 0 0 3.7149 4.2655 -6.1349 C 0 0 0 0 0 0 4.5537 3.1868 -6.4681 C 0 0 0 0 0 0 4.1080 1.8620 -6.2906 C 0 0 0 0 0 0 1.2188 -0.0047 -4.8572 N 0 0 1 0 0 0 1.6320 -0.5065 -3.5738 O 0 0 0 0 0 0 1.5849 0.5802 -2.6593 C 0 0 2 0 0 0 2.3977 1.2738 -2.8882 H 0 0 0 0 0 0 1.7748 -0.0212 -1.2525 C 0 0 2 0 0 0 1.0783 -0.8523 -1.1285 H 0 0 0 0 0 0 1.5390 1.0158 -0.1352 C 0 0 2 0 0 0 1.3852 0.4893 0.8085 H 0 0 0 0 0 0 0.3367 1.9371 -0.4168 C 0 0 2 0 0 0 -0.5958 1.4148 -0.1975 H 0 0 0 0 0 0 0.3245 2.4276 -1.8834 C 0 0 1 0 0 0 1.1990 3.0532 -2.0774 H 0 0 0 0 0 0 0.3434 1.2726 -2.7137 O 0 0 0 0 0 0 -0.9491 3.2120 -2.2377 C 0 0 0 0 0 0 -0.7879 3.8608 -3.4882 O 0 0 0 0 0 0 0.5060 3.0167 0.4734 O 0 0 0 0 0 0 2.7207 1.7927 0.0161 O 0 0 0 0 0 0 3.1139 -0.4827 -1.1324 O 0 0 0 0 0 0 3.2861 -0.6832 -7.2128 H 0 0 0 0 0 0 4.0404 -0.9831 -5.6355 H 0 0 0 0 0 0 2.5066 -1.7454 -6.0459 H 0 0 0 0 0 0 0.9859 2.5454 -5.0645 H 0 0 0 0 0 0 1.7749 4.8347 -5.3651 H 0 0 0 0 0 0 4.0568 5.2821 -6.2675 H 0 0 0 0 0 0 5.5438 3.3742 -6.8572 H 0 0 0 0 0 0 4.7851 1.0625 -6.5476 H 0 0 0 0 0 0 0.6966 0.8465 -4.6382 H 0 0 0 0 0 0 -1.8200 2.5557 -2.2569 H 0 0 0 0 0 0 -1.1370 3.9756 -1.4811 H 0 0 0 0 0 0 -1.5765 4.3460 -3.6794 H 0 0 0 0 0 0 1.4581 3.0699 0.5634 H 0 0 0 0 0 0 3.4160 1.1658 -0.1794 H 0 0 0 0 0 0 3.2842 -0.9823 -1.9231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00345626 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 28.5874 > 0.000148435 > 1 > 9_S_10_2_35 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 9_S_10_2_35 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00345626-107 $$$$ ZINC00346190 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.3363 -0.7587 4.8402 C 0 0 0 0 0 0 -3.0630 0.6503 4.3543 C 0 0 0 0 0 0 -1.7992 1.2552 4.5341 C 0 0 0 0 0 0 -1.6114 2.5771 4.0584 C 0 0 0 0 0 0 -2.6959 3.2179 3.4123 C 0 0 0 0 0 0 -3.9074 2.5122 3.2882 C 0 0 0 0 0 0 -4.0927 1.2590 3.7447 N 0 0 0 0 0 0 -2.5900 4.6212 2.8382 C 0 0 0 0 0 0 -2.5394 5.6141 3.8412 O 0 0 0 0 0 0 -0.2617 3.2800 4.2171 C 0 0 0 0 0 0 0.4827 3.3157 2.9663 N 0 0 0 0 0 0 1.0412 2.2295 2.6016 C 0 0 0 0 0 0 1.8303 2.0315 1.3468 C 0 0 0 0 0 0 2.3899 0.7620 1.0307 C 0 0 0 0 0 0 3.1226 0.6439 -0.1699 C 0 0 0 0 0 0 3.3234 1.6559 -1.0323 N 0 0 0 0 0 0 2.7952 2.8533 -0.7376 C 0 0 0 0 0 0 2.0448 3.0993 0.4278 C 0 0 0 0 0 0 1.5444 4.3571 0.6421 O 0 0 0 0 0 0 3.0526 3.9544 -1.7455 C 0 0 0 0 0 0 2.2100 -0.4479 1.9505 C 0 0 0 0 0 0 2.8192 -1.6374 1.4940 O 0 0 0 0 0 0 -0.7875 0.5674 5.1502 O 0 0 0 0 0 0 -3.2407 -0.8096 5.9244 H 0 0 0 0 0 0 -4.3454 -1.0776 4.5761 H 0 0 0 0 0 0 -2.6340 -1.4584 4.3879 H 0 0 0 0 0 0 -4.7595 2.9637 2.8016 H 0 0 0 0 0 0 -1.7084 4.6979 2.2012 H 0 0 0 0 0 0 -3.4466 4.8228 2.1933 H 0 0 0 0 0 0 -2.4670 6.4615 3.4260 H 0 0 0 0 0 0 0.3209 2.8129 5.0141 H 0 0 0 0 0 0 -0.4268 4.2962 4.5729 H 0 0 0 0 0 0 0.9430 1.3526 3.2450 H 0 0 0 0 0 0 3.5718 -0.2923 -0.4658 H 0 0 0 0 0 0 1.0692 4.3750 1.4724 H 0 0 0 0 0 0 3.5850 4.7774 -1.2695 H 0 0 0 0 0 0 3.6488 3.5980 -2.5856 H 0 0 0 0 0 0 2.1069 4.3348 -2.1306 H 0 0 0 0 0 0 2.6248 -0.2175 2.9331 H 0 0 0 0 0 0 1.1447 -0.6471 2.0792 H 0 0 0 0 0 0 2.6633 -2.3289 2.1213 H 0 0 0 0 0 0 -1.0836 -0.2241 5.5756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 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 27 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 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00346190 > -35.6903 > 5.71196e-05 > 1 > ZINC00346190-108 $$$$ ZINC00347731 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.4394 3.8127 -2.8484 C 0 0 0 0 0 0 4.1507 4.2590 -2.3231 N 0 0 0 0 0 0 4.0074 5.7110 -2.2423 C 0 0 0 0 0 0 3.1757 3.3976 -1.9342 C 0 0 0 0 0 0 3.2166 2.0346 -2.3120 C 0 0 0 0 0 0 2.2070 1.1401 -1.9075 C 0 0 0 0 0 0 1.1348 1.5846 -1.1030 C 0 0 0 0 0 0 1.0782 2.9441 -0.7370 C 0 0 0 0 0 0 2.0880 3.8381 -1.1434 C 0 0 0 0 0 0 0.0510 0.6803 -0.6688 C 0 0 0 0 0 0 0.1875 -0.5119 -0.1930 N 0 0 0 0 0 0 1.4362 -1.0008 0.0663 N 0 0 0 0 0 0 1.7385 -2.2305 0.5050 C 0 0 0 0 0 0 2.9028 -2.5740 0.6574 O 0 0 0 0 0 0 0.6676 -2.9978 0.7159 N 0 0 0 0 0 0 0.6146 -4.3137 1.2162 C 0 0 0 0 0 0 -0.5957 -5.0434 1.2198 C 0 0 0 0 0 0 -0.4200 -6.2150 1.7665 N 0 0 0 0 0 0 0.9442 -6.2376 2.1115 O 0 0 0 0 0 0 1.5704 -5.0289 1.7553 N 0 0 0 0 0 0 -1.8281 -4.6112 0.7156 N 0 0 0 0 0 0 5.3396 3.4967 -3.8875 H 0 0 0 0 0 0 6.1932 4.6001 -2.8075 H 0 0 0 0 0 0 5.8261 2.9735 -2.2683 H 0 0 0 0 0 0 4.1428 6.0513 -1.2148 H 0 0 0 0 0 0 4.7363 6.2293 -2.8666 H 0 0 0 0 0 0 3.0192 6.0238 -2.5823 H 0 0 0 0 0 0 4.0146 1.6544 -2.9312 H 0 0 0 0 0 0 2.2578 0.1111 -2.2338 H 0 0 0 0 0 0 0.2636 3.3115 -0.1296 H 0 0 0 0 0 0 2.0152 4.8665 -0.8249 H 0 0 0 0 0 0 -0.9642 1.0704 -0.7527 H 0 0 0 0 0 0 2.2081 -0.3683 -0.0949 H 0 0 0 0 0 0 -0.2143 -2.5581 0.5179 H 0 0 0 0 0 0 -1.8449 -3.8953 0.0080 H 0 0 0 0 0 0 -2.5516 -5.3108 0.6448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00347731 > -32.6273 > 6.18826e-05 > 1 > ZINC00347731-109 $$$$ ZINC00347734 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.2944 8.4780 0.2621 C 0 0 0 0 0 0 1.0515 7.7323 0.0757 N 0 0 0 0 0 0 -0.1360 8.5726 -0.0631 C 0 0 0 0 0 0 1.0035 6.3753 0.0388 C 0 0 0 0 0 0 2.1813 5.6100 -0.1325 C 0 0 0 0 0 0 2.1327 4.2028 -0.1713 C 0 0 0 0 0 0 0.9045 3.5235 -0.0397 C 0 0 0 0 0 0 -0.2759 4.2795 0.1331 C 0 0 0 0 0 0 -0.2254 5.6866 0.1711 C 0 0 0 0 0 0 0.8866 2.0525 -0.0841 C 0 0 0 0 0 0 -0.2039 1.3742 -0.0130 N 0 0 0 0 0 0 -0.0862 0.0171 -0.0566 N 0 0 0 0 0 0 -1.0886 -0.8717 0.0005 C 0 0 0 0 0 0 -0.8664 -2.0734 -0.0576 O 0 0 0 0 0 0 -2.2945 -0.3091 0.0950 N 0 0 0 0 0 0 -3.5470 -0.9372 0.2370 C 0 0 0 0 0 0 -4.7472 -0.2044 0.1005 C 0 0 0 0 0 0 -5.7780 -0.9718 0.3259 N 0 0 0 0 0 0 -5.2191 -2.2338 0.6018 O 0 0 0 0 0 0 -3.8140 -2.1829 0.5410 N 0 0 0 0 0 0 -4.8579 1.1506 -0.2329 N 0 0 0 0 0 0 2.8688 8.5005 -0.6648 H 0 0 0 0 0 0 2.1118 9.5086 0.5692 H 0 0 0 0 0 0 2.9093 8.0203 1.0382 H 0 0 0 0 0 0 -0.7062 8.5840 0.8667 H 0 0 0 0 0 0 0.1184 9.6033 -0.3137 H 0 0 0 0 0 0 -0.7826 8.2031 -0.8601 H 0 0 0 0 0 0 3.1414 6.0889 -0.2477 H 0 0 0 0 0 0 3.0515 3.6508 -0.3062 H 0 0 0 0 0 0 -1.2313 3.7884 0.2435 H 0 0 0 0 0 0 -1.1496 6.2242 0.3162 H 0 0 0 0 0 0 1.8452 1.5392 -0.1820 H 0 0 0 0 0 0 0.8482 -0.3576 -0.1343 H 0 0 0 0 0 0 -2.2961 0.6961 0.0952 H 0 0 0 0 0 0 -4.1207 1.5671 -0.7778 H 0 0 0 0 0 0 -5.7887 1.4683 -0.4583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00347734 > -37.3592 > 0.000136116 > 1 > ZINC00347734-110 $$$$ ZINC00348452 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.8408 2.8158 0.2161 C 0 0 0 0 0 0 2.6517 3.5466 -0.0454 O 0 0 0 0 0 0 1.4515 2.8727 0.0014 C 0 0 0 0 0 0 1.3198 1.4929 0.2793 C 0 0 0 0 0 0 0.0479 0.8922 0.3122 C 0 0 0 0 0 0 -1.1215 1.6523 0.0639 C 0 0 0 0 0 0 -0.9929 3.0317 -0.2276 C 0 0 0 0 0 0 0.2901 3.6256 -0.2465 C 0 0 0 0 0 0 -2.2409 3.8766 -0.4985 C 0 0 1 0 0 0 -3.0160 3.2181 -0.8916 H 0 0 0 0 0 0 -2.7854 4.5123 0.8059 C 0 0 0 0 0 0 -2.1689 5.8828 1.1155 C 0 0 0 0 0 0 -2.0643 6.2775 2.2709 O 0 0 0 0 0 0 -1.8054 6.6517 0.0778 N 0 0 0 0 0 0 -1.8378 6.2279 -1.2568 C 0 0 0 0 0 0 -2.0329 4.9305 -1.5793 C 0 0 0 0 0 0 -2.1052 4.4949 -2.9386 C 0 0 0 0 0 0 -2.1923 4.1566 -4.0425 N 0 0 0 0 0 0 -1.5757 7.5075 -2.4621 S 0 0 0 0 0 0 -1.7342 9.0915 -1.5682 C 0 0 0 0 0 0 -1.6746 10.3372 -2.4568 C 0 0 0 0 0 0 -1.7022 11.4528 -1.9554 O 0 0 0 0 0 0 -1.5952 10.1879 -3.7751 N 0 0 0 0 0 0 -2.3936 1.1198 0.0962 O 0 0 0 0 0 0 -2.5442 -0.2618 0.3886 C 0 0 0 0 0 0 3.9876 2.0190 -0.5143 H 0 0 0 0 0 0 4.6973 3.4864 0.1484 H 0 0 0 0 0 0 3.8344 2.3901 1.2205 H 0 0 0 0 0 0 2.1796 0.8715 0.4757 H 0 0 0 0 0 0 -0.0003 -0.1621 0.5353 H 0 0 0 0 0 0 0.4058 4.6797 -0.4471 H 0 0 0 0 0 0 -3.8575 4.6795 0.7015 H 0 0 0 0 0 0 -2.6645 3.8378 1.6547 H 0 0 0 0 0 0 -1.4504 7.5697 0.2936 H 0 0 0 0 0 0 -2.6838 9.1073 -1.0319 H 0 0 0 0 0 0 -0.9395 9.1694 -0.8258 H 0 0 0 0 0 0 -1.5691 9.2627 -4.1770 H 0 0 0 0 0 0 -1.5570 11.0160 -4.3480 H 0 0 0 0 0 0 -2.1610 -0.5038 1.3808 H 0 0 0 0 0 0 -3.6034 -0.5184 0.3740 H 0 0 0 0 0 0 -2.0450 -0.8839 -0.3556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 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 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 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 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00348452 > 9_R_16_7_11_10 > -8.55995 > 5.83237e-05 > 1 > 9_R_16_7_11_10 > 9_R_16_7_11_10 > ZINC00348452-111 $$$$ ZINC00351008 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.1586 4.6465 2.1860 C 0 0 0 0 0 0 0.0336 5.9820 1.7289 C 0 0 0 0 0 0 -0.2687 6.2458 0.3741 C 0 0 0 0 0 0 -0.4239 5.1416 -0.4783 C 0 0 0 0 0 0 -0.2922 3.8284 -0.0589 C 0 0 0 0 0 0 -0.0096 3.5578 1.2975 C 0 0 0 0 0 0 -0.5368 2.8936 -1.2026 C 0 0 0 0 0 0 -0.8518 3.4709 -2.3195 N 0 0 0 0 0 0 -0.8394 5.1321 -2.1792 S 0 0 0 0 0 0 0.2863 5.7035 -2.9331 O 0 0 0 0 0 0 -2.1969 5.6762 -2.3294 O 0 0 0 0 0 0 -0.4141 1.5171 -1.0126 N 0 0 0 0 0 0 -1.2061 0.5518 -1.7682 C 0 0 0 0 0 0 -0.6516 0.2897 -3.1850 C 0 0 0 0 0 0 -1.3986 -0.8263 -3.9300 C 0 0 0 0 0 0 -2.2815 -1.4417 -3.3313 O 0 0 0 0 0 0 -1.0653 -1.1073 -5.2151 N 0 0 0 0 0 0 0.0047 -0.4413 -5.9798 C 0 0 0 0 0 0 1.0633 -1.4616 -6.4365 C 0 0 0 0 0 0 0.4251 -2.6120 -7.2269 C 0 0 0 0 0 0 -0.7296 -3.2402 -6.4349 C 0 0 0 0 0 0 -1.7398 -2.1728 -5.9768 C 0 0 0 0 0 0 0.7798 1.0648 -0.4259 N 0 0 0 0 0 0 0.3796 4.4566 3.2271 H 0 0 0 0 0 0 0.1604 6.8026 2.4210 H 0 0 0 0 0 0 -0.3862 7.2507 -0.0045 H 0 0 0 0 0 0 0.0743 2.5424 1.6567 H 0 0 0 0 0 0 -1.2540 -0.3806 -1.2036 H 0 0 0 0 0 0 -2.2348 0.9107 -1.8396 H 0 0 0 0 0 0 -0.7192 1.2046 -3.7729 H 0 0 0 0 0 0 0.4005 0.0124 -3.1233 H 0 0 0 0 0 0 -0.4470 0.0341 -6.8518 H 0 0 0 0 0 0 0.5031 0.3621 -5.4405 H 0 0 0 0 0 0 1.5836 -1.8616 -5.5649 H 0 0 0 0 0 0 1.8204 -0.9672 -7.0466 H 0 0 0 0 0 0 1.1739 -3.3678 -7.4672 H 0 0 0 0 0 0 0.0495 -2.2350 -8.1793 H 0 0 0 0 0 0 -0.3350 -3.7625 -5.5620 H 0 0 0 0 0 0 -1.2325 -3.9939 -7.0420 H 0 0 0 0 0 0 -2.5398 -2.6560 -5.4131 H 0 0 0 0 0 0 -2.2248 -1.7228 -6.8439 H 0 0 0 0 0 0 0.8285 0.0505 -0.5030 H 0 0 0 0 0 0 1.5695 1.4643 -0.9309 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 9 1 0 0 0 4 5 2 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 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 12 13 1 0 0 0 12 23 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 22 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 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00351008 > 30.426 > 0.000119544 > 1 > ZINC00351008-112 $$$$ ZINC00359908 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -9.6130 -2.5497 -0.3768 C 0 0 0 0 0 0 -8.5936 -3.1832 0.5908 C 0 0 0 0 0 0 -7.8943 -4.3564 -0.1166 C 0 0 0 0 0 0 -9.3022 -3.7098 1.8546 C 0 0 0 0 0 0 -7.5541 -2.2161 0.9488 N 0 0 0 0 0 0 -7.6638 -1.0346 1.5784 C 0 0 0 0 0 0 -8.7282 -0.5622 1.9718 O 0 0 0 0 0 0 -6.3605 -0.2638 1.7983 C 0 0 0 0 0 0 -5.2799 -0.9920 1.2193 O 0 0 0 0 0 0 -4.0029 -0.4887 1.3328 C 0 0 0 0 0 0 -3.6963 0.7488 1.9514 C 0 0 0 0 0 0 -2.3668 1.2039 2.0175 C 0 0 0 0 0 0 -1.3285 0.4228 1.4777 C 0 0 0 0 0 0 -1.6258 -0.8129 0.8700 C 0 0 0 0 0 0 -2.9630 -1.2711 0.7818 C 0 0 0 0 0 0 -3.3254 -2.4561 0.1755 O 0 0 0 0 0 0 -2.3279 -3.1878 -0.5227 C 0 0 0 0 0 0 0.1017 0.9252 1.5067 C 0 0 0 0 0 0 0.4156 1.7594 0.3586 N 0 0 1 0 0 0 0.5645 1.0263 -0.8371 N 0 0 0 0 0 0 -0.3639 0.9318 -1.7935 C 0 0 0 0 0 0 0.0833 0.1899 -2.7903 N 0 0 0 0 0 0 1.3636 -0.1754 -2.3747 N 0 0 0 0 0 0 1.6558 0.3261 -1.2033 N 0 0 0 0 0 0 -1.6141 1.5167 -1.6951 N 0 0 0 0 0 0 -9.1250 -2.1454 -1.2642 H 0 0 0 0 0 0 -10.3484 -3.2819 -0.7113 H 0 0 0 0 0 0 -10.1658 -1.7352 0.0928 H 0 0 0 0 0 0 -7.1591 -4.8352 0.5318 H 0 0 0 0 0 0 -8.6108 -5.1227 -0.4152 H 0 0 0 0 0 0 -7.3750 -4.0292 -1.0185 H 0 0 0 0 0 0 -9.8483 -2.9202 2.3721 H 0 0 0 0 0 0 -10.0255 -4.4874 1.6074 H 0 0 0 0 0 0 -8.5918 -4.1357 2.5639 H 0 0 0 0 0 0 -6.6008 -2.4445 0.6958 H 0 0 0 0 0 0 -6.2103 -0.1342 2.8710 H 0 0 0 0 0 0 -6.4554 0.7199 1.3366 H 0 0 0 0 0 0 -4.4665 1.3717 2.3800 H 0 0 0 0 0 0 -2.1505 2.1536 2.4865 H 0 0 0 0 0 0 -0.8101 -1.3895 0.4598 H 0 0 0 0 0 0 -1.8607 -2.5850 -1.3033 H 0 0 0 0 0 0 -1.5595 -3.5604 0.1557 H 0 0 0 0 0 0 -2.7868 -4.0510 -1.0046 H 0 0 0 0 0 0 0.8023 0.0904 1.5706 H 0 0 0 0 0 0 0.2445 1.5168 2.4118 H 0 0 0 0 0 0 -0.3178 2.4282 0.1754 H 0 0 0 0 0 0 -1.9878 1.6455 -0.7674 H 0 0 0 0 0 0 -2.2828 1.2145 -2.3867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00359908 > -11.7434 > 9.01288e-05 > 1 > 19_S_20_18_46 > 19_S_20_18_46 > ZINC00359908-113 $$$$ ZINC00362136 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.1342 -2.5910 -3.3533 C 0 0 0 0 0 0 6.6813 -2.1715 -3.4863 C 0 0 0 0 0 0 6.1433 -1.2407 -2.5746 C 0 0 0 0 0 0 4.7995 -0.8357 -2.6752 C 0 0 0 0 0 0 3.9708 -1.3583 -3.6933 C 0 0 0 0 0 0 4.5115 -2.2907 -4.6026 C 0 0 0 0 0 0 5.8586 -2.7006 -4.5081 C 0 0 0 0 0 0 6.4044 -3.7061 -5.5069 C 0 0 0 0 0 0 2.6765 -1.0041 -3.8359 N 0 0 0 0 0 0 1.9569 -0.1569 -2.9068 C 0 0 1 0 0 0 2.5411 0.7449 -2.7085 H 0 0 0 0 0 0 0.5940 0.2073 -3.4820 C 0 0 1 0 0 0 0.1352 -0.6778 -3.9293 H 0 0 0 0 0 0 -0.1359 0.6323 -2.2259 C 0 0 2 0 0 0 0.1478 1.6445 -1.9296 H 0 0 0 0 0 0 0.3898 -0.4044 -1.2234 C 0 0 1 0 0 0 -0.2447 -1.2916 -1.2644 H 0 0 0 0 0 0 1.6870 -0.7887 -1.6959 O 0 0 0 0 0 0 0.5093 0.0817 0.2310 C 0 0 1 0 0 0 -0.4300 0.5497 0.5329 H 0 0 0 0 0 0 0.8555 -1.0447 1.2150 C 0 0 0 0 0 0 1.1107 -0.4195 2.4528 O 0 0 0 0 0 0 1.5541 1.0399 0.3088 O 0 0 0 0 0 0 -1.5242 0.5410 -2.4685 O 0 0 0 0 0 0 0.6721 1.2780 -4.3916 O 0 0 0 0 0 0 8.6885 -2.3418 -4.2583 H 0 0 0 0 0 0 8.6193 -2.0886 -2.5160 H 0 0 0 0 0 0 8.2077 -3.6656 -3.1851 H 0 0 0 0 0 0 6.7584 -0.8311 -1.7868 H 0 0 0 0 0 0 4.4245 -0.1287 -1.9521 H 0 0 0 0 0 0 3.8912 -2.6985 -5.3870 H 0 0 0 0 0 0 7.2365 -3.2765 -6.0651 H 0 0 0 0 0 0 6.7562 -4.6013 -4.9936 H 0 0 0 0 0 0 5.6431 -4.0111 -6.2251 H 0 0 0 0 0 0 2.1089 -1.6140 -4.4057 H 0 0 0 0 0 0 0.0391 -1.7621 1.3102 H 0 0 0 0 0 0 1.7428 -1.5922 0.8929 H 0 0 0 0 0 0 1.4465 0.4421 2.2220 H 0 0 0 0 0 0 2.3095 0.6283 -0.0918 H 0 0 0 0 0 0 -1.6908 1.0862 -3.2266 H 0 0 0 0 0 0 1.3943 1.0890 -4.9749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00362136 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > 17.7691 > 0.000121291 > 1 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > ZINC00362136-114 $$$$ ZINC00368004 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.0959 2.1973 3.9719 C 0 0 0 0 0 0 2.0536 1.1269 3.6172 C 0 0 0 0 0 0 0.9283 1.0756 4.6543 C 0 0 0 0 0 0 1.4440 1.4286 2.3707 O 0 0 0 0 0 0 2.1990 1.0316 1.2332 C 0 0 0 0 0 0 1.3876 1.4421 0.0006 C 0 0 1 0 0 0 1.1392 2.5029 0.0712 H 0 0 0 0 0 0 2.1341 1.1723 -1.3165 C 0 0 0 0 0 0 1.4233 1.6936 -2.4801 N 0 0 0 0 0 0 1.5842 2.9185 -3.1229 C 0 0 0 0 0 0 2.4615 4.0408 -2.8018 C 0 0 0 0 0 0 3.2122 4.0502 -1.8287 O 0 0 0 0 0 0 2.3595 5.0667 -3.6673 N 0 0 0 0 0 0 2.9456 5.8652 -3.4936 H 0 0 0 0 0 0 1.5438 5.1498 -4.7512 C 0 0 0 0 0 0 1.5659 6.1624 -5.4480 O 0 0 0 0 0 0 0.7218 4.0871 -5.0184 N 0 0 0 0 0 0 0.7388 2.9376 -4.1824 C 0 0 0 0 0 0 -0.0024 1.7622 -4.2471 N 0 0 0 0 0 0 0.4485 1.0869 -3.1933 C 0 0 0 0 0 0 -0.0328 -0.1422 -2.8127 N 0 0 0 0 0 0 -0.1811 4.1278 -6.1694 C 0 0 0 0 0 0 0.2023 0.6739 0.0447 O 0 0 0 0 0 0 2.6507 3.1926 3.9769 H 0 0 0 0 0 0 3.5179 2.0176 4.9610 H 0 0 0 0 0 0 3.9256 2.2080 3.2660 H 0 0 0 0 0 0 2.5278 0.1442 3.5804 H 0 0 0 0 0 0 0.1934 0.3136 4.3939 H 0 0 0 0 0 0 1.3149 0.8366 5.6453 H 0 0 0 0 0 0 0.4066 2.0309 4.7195 H 0 0 0 0 0 0 2.3847 -0.0441 1.2404 H 0 0 0 0 0 0 3.1662 1.5349 1.2220 H 0 0 0 0 0 0 3.1314 1.6082 -1.2854 H 0 0 0 0 0 0 2.2914 0.1015 -1.4532 H 0 0 0 0 0 0 0.0071 -0.2890 -1.8068 H 0 0 0 0 0 0 -0.9044 -0.4122 -3.2397 H 0 0 0 0 0 0 -0.8813 4.9586 -6.0743 H 0 0 0 0 0 0 0.3836 4.2645 -7.0925 H 0 0 0 0 0 0 -0.7654 3.2133 -6.2731 H 0 0 0 0 0 0 -0.1221 0.7625 0.9342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00368004 > 6_R_23_5_8_7 > -66.3038 > 5.89464e-05 > 1 > 6_R_23_5_8_7 > 6_R_23_5_8_7 > ZINC00368004-115 $$$$ ZINC00368004 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.2095 1.7620 4.0660 C 0 0 0 0 0 0 1.9069 1.0861 3.6140 C 0 0 0 0 0 0 0.7603 1.3745 4.5869 C 0 0 0 0 0 0 1.5038 1.5902 2.3481 O 0 0 0 0 0 0 2.1680 1.0020 1.2387 C 0 0 0 0 0 0 1.5968 1.6849 -0.0080 C 0 0 1 0 0 0 1.6967 2.7667 0.0986 H 0 0 0 0 0 0 2.2664 1.2267 -1.3166 C 0 0 0 0 0 0 1.5318 1.6971 -2.5096 N 0 0 0 0 0 0 1.6045 2.9164 -3.1306 C 0 0 0 0 0 0 2.4151 4.1332 -2.8355 C 0 0 0 0 0 0 3.2080 4.1830 -1.9014 O 0 0 0 0 0 0 2.1925 5.1556 -3.6811 N 0 0 0 0 0 0 2.7219 5.9974 -3.5147 H 0 0 0 0 0 0 1.3349 5.1895 -4.7300 C 0 0 0 0 0 0 1.2433 6.2024 -5.4110 O 0 0 0 0 0 0 0.5923 4.0700 -4.9906 N 0 0 0 0 0 0 0.7371 2.9235 -4.1644 C 0 0 0 0 0 0 0.5978 0.9752 -3.1631 C 0 0 0 0 0 0 0.2141 -0.2582 -2.8512 N 0 0 0 0 0 0 -0.3488 4.0734 -6.1154 C 0 0 0 0 0 0 0.2245 1.3577 -0.0537 O 0 0 0 0 0 0 3.1033 2.8470 4.0884 H 0 0 0 0 0 0 3.4881 1.4371 5.0690 H 0 0 0 0 0 0 4.0445 1.5220 3.4090 H 0 0 0 0 0 0 2.0478 0.0045 3.5652 H 0 0 0 0 0 0 -0.1605 0.8903 4.2609 H 0 0 0 0 0 0 0.9895 1.0054 5.5871 H 0 0 0 0 0 0 0.5643 2.4444 4.6632 H 0 0 0 0 0 0 2.0027 -0.0766 1.2096 H 0 0 0 0 0 0 3.2432 1.1736 1.2963 H 0 0 0 0 0 0 3.2930 1.5913 -1.3700 H 0 0 0 0 0 0 2.3338 0.1384 -1.3531 H 0 0 0 0 0 0 0.4661 -0.6547 -1.9525 H 0 0 0 0 0 0 -0.5493 -0.7498 -3.2947 H 0 0 0 0 0 0 -1.1110 4.8424 -5.9730 H 0 0 0 0 0 0 0.1707 4.2968 -7.0497 H 0 0 0 0 0 0 -0.8625 3.1222 -6.2480 H 0 0 0 0 0 0 -0.0845 1.4594 0.8418 H 0 0 0 0 0 0 0.1143 1.7030 -4.1868 N 0 3 0 0 0 0 -0.5986 1.3964 -4.8345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 40 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00368004 > 6_R_22_5_8_7 > -41.7714 > 4.9532e-05 > 1 > 6_R_22_5_8_7 > 6_R_22_5_8_7 > ZINC00368004-116 $$$$ ZINC00368006 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.4638 7.2162 -3.2616 C 0 0 0 0 0 0 4.1320 7.8321 -2.8091 C 0 0 0 0 0 0 3.5956 8.8273 -3.8418 C 0 0 0 0 0 0 3.1494 6.8173 -2.6724 O 0 0 0 0 0 0 3.1874 6.1162 -1.4388 C 0 0 0 0 0 0 2.1359 4.9933 -1.4719 C 0 0 2 0 0 0 1.2520 5.3391 -2.0105 H 0 0 0 0 0 0 1.7180 4.5680 -0.0501 C 0 0 0 0 0 0 0.8142 3.4224 -0.0404 N 0 0 0 0 0 0 1.1337 2.0674 0.0123 C 0 0 0 0 0 0 2.4385 1.4112 0.0370 C 0 0 0 0 0 0 3.5029 2.0302 0.0094 O 0 0 0 0 0 0 2.3629 0.0683 0.0879 N 0 0 0 0 0 0 3.2332 -0.4350 0.1067 H 0 0 0 0 0 0 1.2355 -0.6909 0.1038 C 0 0 0 0 0 0 1.3323 -1.9156 0.1525 O 0 0 0 0 0 0 0.0268 -0.0467 0.0673 N 0 0 0 0 0 0 -0.0292 1.3726 0.0158 C 0 0 0 0 0 0 -1.1202 2.2342 -0.0391 N 0 0 0 0 0 0 -0.5371 3.4285 -0.0851 C 0 0 0 0 0 0 -1.2453 4.6081 -0.1642 N 0 0 0 0 0 0 -1.2173 -0.8172 0.0770 C 0 0 0 0 0 0 2.6754 3.8809 -2.1639 O 0 0 0 0 0 0 5.3390 6.6538 -4.1875 H 0 0 0 0 0 0 6.2116 7.9891 -3.4399 H 0 0 0 0 0 0 5.8724 6.5364 -2.5151 H 0 0 0 0 0 0 4.2683 8.3607 -1.8638 H 0 0 0 0 0 0 2.6479 9.2548 -3.5137 H 0 0 0 0 0 0 4.2939 9.6494 -3.9997 H 0 0 0 0 0 0 3.4240 8.3426 -4.8034 H 0 0 0 0 0 0 2.9471 6.8247 -0.6444 H 0 0 0 0 0 0 4.1776 5.7146 -1.2207 H 0 0 0 0 0 0 1.2305 5.4002 0.4587 H 0 0 0 0 0 0 2.5917 4.3340 0.5573 H 0 0 0 0 0 0 -0.8027 5.4948 -0.3405 H 0 0 0 0 0 0 -2.2467 4.5631 -0.2820 H 0 0 0 0 0 0 -1.2661 -1.4701 -0.7953 H 0 0 0 0 0 0 -1.2735 -1.4404 0.9703 H 0 0 0 0 0 0 -2.1017 -0.1801 0.0629 H 0 0 0 0 0 0 3.4012 3.5307 -1.6630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00368006 > 6_S_23_5_8_7 > -60.8621 > 0.000104458 > 1 > 6_S_23_5_8_7 > 6_S_23_5_8_7 > ZINC00368006-117 $$$$ ZINC00368006 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.4718 6.7647 -3.1305 C 0 0 0 0 0 0 4.1833 7.5588 -2.8711 C 0 0 0 0 0 0 3.7755 8.3796 -4.0977 C 0 0 0 0 0 0 3.1069 6.6729 -2.5965 O 0 0 0 0 0 0 3.0622 6.1953 -1.2596 C 0 0 0 0 0 0 1.8425 5.2720 -1.1801 C 0 0 2 0 0 0 0.9630 5.7991 -1.5543 H 0 0 0 0 0 0 1.5657 4.7527 0.2469 C 0 0 0 0 0 0 0.7419 3.5293 0.2256 N 0 0 0 0 0 0 1.1645 2.2254 0.1602 C 0 0 0 0 0 0 2.5299 1.6178 0.1543 C 0 0 0 0 0 0 3.5540 2.2712 0.3245 O 0 0 0 0 0 0 2.5301 0.2842 -0.0238 N 0 0 0 0 0 0 3.4349 -0.1591 -0.0488 H 0 0 0 0 0 0 1.4593 -0.5325 -0.1685 C 0 0 0 0 0 0 1.6248 -1.7353 -0.3263 O 0 0 0 0 0 0 0.2118 0.0281 -0.1260 N 0 0 0 0 0 0 0.0803 1.4344 0.0225 C 0 0 0 0 0 0 -0.6017 3.5182 0.1422 C 0 0 0 0 0 0 -1.3858 4.5933 0.1585 N 0 0 0 0 0 0 -0.9707 -0.8271 -0.2704 C 0 0 0 0 0 0 2.1099 4.1872 -2.0487 O 0 0 0 0 0 0 5.3381 6.0491 -3.9421 H 0 0 0 0 0 0 6.2888 7.4310 -3.4098 H 0 0 0 0 0 0 5.7968 6.2130 -2.2492 H 0 0 0 0 0 0 4.3328 8.2460 -2.0360 H 0 0 0 0 0 0 2.8597 8.9393 -3.9060 H 0 0 0 0 0 0 4.5501 9.0984 -4.3669 H 0 0 0 0 0 0 3.5986 7.7401 -4.9630 H 0 0 0 0 0 0 2.9475 7.0322 -0.5688 H 0 0 0 0 0 0 3.9736 5.6609 -0.9876 H 0 0 0 0 0 0 1.0712 5.5140 0.8518 H 0 0 0 0 0 0 2.4999 4.5255 0.7603 H 0 0 0 0 0 0 -1.0130 5.5311 0.2370 H 0 0 0 0 0 0 -2.3937 4.5715 0.0743 H 0 0 0 0 0 0 -1.0039 -1.2635 -1.2707 H 0 0 0 0 0 0 -0.9415 -1.6515 0.4456 H 0 0 0 0 0 0 -1.9064 -0.2938 -0.1081 H 0 0 0 0 0 0 2.5097 4.5843 -2.8173 H 0 0 0 0 0 0 -1.0246 2.2458 0.0235 N 0 3 0 0 0 0 -1.9873 1.9552 -0.0786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 40 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00368006 > 6_S_22_5_8_7 > -42.174 > 6.34088e-05 > 1 > 6_S_22_5_8_7 > 6_S_22_5_8_7 > ZINC00368006-118 $$$$ ZINC00371431 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -4.4181 1.6864 1.1224 C 0 0 0 0 0 0 -5.7100 2.2486 1.1581 C 0 0 0 0 0 0 -6.3369 2.6321 -0.0424 C 0 0 0 0 0 0 -5.6882 2.4534 -1.2794 C 0 0 0 0 0 0 -4.3963 1.8909 -1.3136 C 0 0 0 0 0 0 -3.7595 1.5048 -0.1136 C 0 0 0 0 0 0 -2.3674 0.9041 -0.1516 C 0 0 0 0 0 0 -1.2742 1.9776 -0.0565 C 0 0 0 0 0 0 0.0555 1.3805 -0.0953 N 0 0 0 0 0 0 1.1764 2.1037 -0.0340 C 0 0 0 0 0 0 1.1835 3.3257 0.0598 O 0 0 0 0 0 0 2.2819 1.3532 -0.0881 N 0 0 0 0 0 0 3.6420 1.8801 -0.0353 C 0 0 0 0 0 0 4.1364 2.2436 -1.4504 C 0 0 0 0 0 0 5.5938 2.7314 -1.4281 C 0 0 0 0 0 0 6.5207 1.6969 -0.7703 C 0 0 0 0 0 0 6.0324 1.3380 0.6420 C 0 0 0 0 0 0 4.5766 0.8450 0.6207 C 0 0 0 0 0 0 -7.9884 3.3220 0.0147 S 0 0 0 0 0 0 -7.9873 4.5342 0.8427 O 0 0 0 0 0 0 -8.5473 3.3226 -1.3435 O 0 0 0 0 0 0 -8.8594 2.1451 0.8773 N 0 0 0 0 0 0 -3.9360 1.4005 2.0465 H 0 0 0 0 0 0 -6.2267 2.3949 2.0957 H 0 0 0 0 0 0 -6.1828 2.7519 -2.1925 H 0 0 0 0 0 0 -3.8968 1.7616 -2.2634 H 0 0 0 0 0 0 -2.2554 0.3320 -1.0737 H 0 0 0 0 0 0 -2.2684 0.1910 0.6682 H 0 0 0 0 0 0 -1.3847 2.5487 0.8676 H 0 0 0 0 0 0 -1.3722 2.6901 -0.8781 H 0 0 0 0 0 0 0.1170 0.3803 -0.1729 H 0 0 0 0 0 0 2.1896 0.3558 -0.1676 H 0 0 0 0 0 0 3.6513 2.7835 0.5800 H 0 0 0 0 0 0 4.0547 1.3789 -2.1102 H 0 0 0 0 0 0 3.5009 3.0207 -1.8787 H 0 0 0 0 0 0 5.6520 3.6746 -0.8827 H 0 0 0 0 0 0 5.9307 2.9428 -2.4435 H 0 0 0 0 0 0 7.5387 2.0859 -0.7247 H 0 0 0 0 0 0 6.5623 0.7970 -1.3856 H 0 0 0 0 0 0 6.1116 2.2128 1.2892 H 0 0 0 0 0 0 6.6784 0.5744 1.0767 H 0 0 0 0 0 0 4.2487 0.6381 1.6405 H 0 0 0 0 0 0 4.5281 -0.1009 0.0796 H 0 0 0 0 0 0 -9.0295 1.3544 0.2604 H 0 0 0 0 0 0 -9.7382 2.5626 1.1752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC00371431 > -38.0764 > 0.000182632 > 1 > ZINC00371431-119 $$$$ ZINC00376902 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 1.9719 2.1589 -1.1383 C 0 0 0 0 0 0 1.2897 1.9699 0.2249 C 0 0 0 0 0 0 0.8838 3.3188 0.8341 C 0 0 0 0 0 0 0.1340 1.0900 0.1172 N 0 0 0 0 0 0 0.1043 -0.2860 0.1059 C 0 0 0 0 0 0 -1.1047 -0.8010 -0.0245 N 0 0 0 0 0 0 -1.0794 -2.1205 -0.0303 C 0 0 0 0 0 0 -0.0339 -2.9189 0.0767 N 0 0 0 0 0 0 1.0899 -2.2316 0.1950 C 0 0 0 0 0 0 1.2554 -0.9215 0.2234 N 0 0 0 0 0 0 2.5952 -3.1664 0.3507 S 0 0 0 0 0 0 2.0328 -4.8334 -0.1319 C 0 0 0 0 0 0 3.1530 -5.8633 -0.2274 C 0 0 0 0 0 0 2.9180 -7.0133 -0.5740 O 0 0 0 0 0 0 4.3888 -5.4808 0.0743 N 0 0 0 0 0 0 -2.3138 -2.7127 -0.1690 N 0 0 0 0 0 0 -2.6368 -4.1326 -0.2157 C 0 0 0 0 0 0 -4.0841 -4.3700 0.2364 C 0 0 0 0 0 0 -2.3901 -4.7141 -1.6161 C 0 0 0 0 0 0 2.8514 2.7975 -1.0505 H 0 0 0 0 0 0 2.3063 1.2044 -1.5468 H 0 0 0 0 0 0 1.3002 2.6165 -1.8652 H 0 0 0 0 0 0 2.0048 1.4977 0.9015 H 0 0 0 0 0 0 0.4341 3.1882 1.8192 H 0 0 0 0 0 0 1.7525 3.9663 0.9593 H 0 0 0 0 0 0 0.1674 3.8476 0.2044 H 0 0 0 0 0 0 -0.7748 1.5147 0.0282 H 0 0 0 0 0 0 1.2940 -5.1886 0.5872 H 0 0 0 0 0 0 1.5355 -4.7777 -1.1009 H 0 0 0 0 0 0 4.5430 -4.5227 0.3536 H 0 0 0 0 0 0 5.1353 -6.1532 0.0145 H 0 0 0 0 0 0 -3.0726 -2.0543 -0.2416 H 0 0 0 0 0 0 -1.9776 -4.6457 0.4872 H 0 0 0 0 0 0 -4.7998 -3.8829 -0.4269 H 0 0 0 0 0 0 -4.3184 -5.4352 0.2472 H 0 0 0 0 0 0 -4.2500 -3.9930 1.2463 H 0 0 0 0 0 0 -3.0132 -4.2303 -2.3689 H 0 0 0 0 0 0 -1.3486 -4.5930 -1.9166 H 0 0 0 0 0 0 -2.6093 -5.7821 -1.6404 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 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 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00376902 > -249.036 > 0.000149705 > 1 > ZINC00376902-120 $$$$ ZINC00380572 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4659 0.8380 -1.9191 C 0 0 0 0 0 0 -2.9858 -0.1399 -0.8825 C 0 0 0 0 0 0 -4.0968 -0.8646 -1.0921 C 0 0 0 0 0 0 -2.1829 -0.2481 0.4055 C 0 0 0 0 0 0 -0.8339 -0.7625 0.1902 N 0 0 0 0 0 0 -0.4367 -2.0927 0.0440 C 0 0 0 0 0 0 0.8957 -2.0905 -0.1625 C 0 0 0 0 0 0 1.3975 -0.7975 -0.1452 N 0 0 0 0 0 0 0.3134 -0.0468 0.0709 C 0 0 0 0 0 0 0.3553 1.7131 0.1910 S 0 0 0 0 0 0 2.1010 1.9957 -0.2678 C 0 0 0 0 0 0 2.5044 3.4684 -0.3257 C 0 0 0 0 0 0 3.6336 3.7970 -0.6645 O 0 0 0 0 0 0 1.5977 4.3820 0.0018 N 0 0 0 0 0 0 1.5566 -3.3252 -0.3579 N 0 0 0 0 0 0 0.8567 -4.5036 -0.3500 C 0 0 0 0 0 0 1.4410 -5.5754 -0.5338 O 0 0 0 0 0 0 -0.5046 -4.4647 -0.1310 N 0 0 0 0 0 0 -1.2249 -3.3250 0.0857 C 0 0 0 0 0 0 -2.4363 -3.2966 0.3094 O 0 0 0 0 0 0 -1.2133 -5.7598 -0.1233 C 0 0 0 0 0 0 3.0050 -3.3311 -0.5815 C 0 0 0 0 0 0 -2.3889 1.8384 -1.4925 H 0 0 0 0 0 0 -1.4788 0.5384 -2.2719 H 0 0 0 0 0 0 -3.1272 0.8917 -2.7846 H 0 0 0 0 0 0 -4.6629 -0.7791 -2.0080 H 0 0 0 0 0 0 -4.4595 -1.5621 -0.3497 H 0 0 0 0 0 0 -2.6942 -0.8893 1.1239 H 0 0 0 0 0 0 -2.1349 0.7323 0.8787 H 0 0 0 0 0 0 2.7502 1.4899 0.4479 H 0 0 0 0 0 0 2.2937 1.5501 -1.2444 H 0 0 0 0 0 0 0.6771 4.0705 0.2736 H 0 0 0 0 0 0 1.8534 5.3550 -0.0322 H 0 0 0 0 0 0 -1.0492 -6.2891 -1.0636 H 0 0 0 0 0 0 -0.8357 -6.3912 0.6825 H 0 0 0 0 0 0 -2.2937 -5.6882 0.0089 H 0 0 0 0 0 0 3.5053 -3.9438 0.1698 H 0 0 0 0 0 0 3.2361 -3.7463 -1.5634 H 0 0 0 0 0 0 3.4433 -2.3341 -0.5346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 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 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00380572 > -43.7691 > 5.23322e-05 > 1 > ZINC00380572-121 $$$$ ZINC00380572 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.8014 1.0333 -1.5933 C 0 0 0 0 0 0 -3.2272 -0.0650 -0.6384 C 0 0 0 0 0 0 -4.3063 -0.8276 -0.8747 C 0 0 0 0 0 0 -2.3670 -0.2489 0.6005 C 0 0 0 0 0 0 -1.0012 -0.6967 0.2751 N 0 0 0 0 0 0 -0.5688 -1.9662 -0.0325 C 0 0 0 0 0 0 0.7464 -1.9078 -0.3034 C 0 0 0 0 0 0 0.0705 0.1252 0.2033 C 0 0 0 0 0 0 0.0839 1.8730 0.4865 S 0 0 0 0 0 0 1.7580 2.3588 1.0123 C 0 0 0 0 0 0 2.8049 2.1705 -0.0852 C 0 0 0 0 0 0 3.1770 1.0376 -0.3867 O 0 0 0 0 0 0 3.2539 3.2408 -0.7258 N 0 0 0 0 0 0 1.4720 -3.0587 -0.6792 N 0 0 0 0 0 0 0.8345 -4.2650 -0.7837 C 0 0 0 0 0 0 1.4700 -5.2609 -1.1243 O 0 0 0 0 0 0 -0.5112 -4.3325 -0.4998 N 0 0 0 0 0 0 -1.2842 -3.2757 -0.1110 C 0 0 0 0 0 0 -2.4789 -3.3440 0.1726 O 0 0 0 0 0 0 -1.1461 -5.6607 -0.6193 C 0 0 0 0 0 0 2.9082 -2.9652 -0.9722 C 0 0 0 0 0 0 -2.7560 1.9908 -1.0730 H 0 0 0 0 0 0 -1.8208 0.8247 -2.0193 H 0 0 0 0 0 0 -3.5078 1.1379 -2.4181 H 0 0 0 0 0 0 -4.9154 -0.6869 -1.7565 H 0 0 0 0 0 0 -4.6063 -1.6094 -0.1904 H 0 0 0 0 0 0 -2.8159 -0.9811 1.2738 H 0 0 0 0 0 0 -2.3292 0.6858 1.1615 H 0 0 0 0 0 0 1.7336 3.4006 1.3343 H 0 0 0 0 0 0 2.0436 1.7718 1.8862 H 0 0 0 0 0 0 2.9256 4.1666 -0.4894 H 0 0 0 0 0 0 3.9493 3.1254 -1.4491 H 0 0 0 0 0 0 -1.0018 -6.0673 -1.6222 H 0 0 0 0 0 0 -0.6977 -6.3618 0.0870 H 0 0 0 0 0 0 -2.2217 -5.6726 -0.4344 H 0 0 0 0 0 0 3.4769 -3.6364 -0.3250 H 0 0 0 0 0 0 3.1082 -3.2591 -2.0047 H 0 0 0 0 0 0 3.3137 -1.9629 -0.8345 H 0 0 0 0 0 0 1.1364 -0.6084 -0.1539 N 0 3 0 0 0 0 2.0653 -0.2000 -0.3102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 14 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 39 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00380572 > -42.6597 > 0.000108344 > 1 > ZINC00380572-122 $$$$ ZINC00386192 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -7.7202 5.2705 -3.3865 C 0 0 0 0 0 0 -7.4621 4.9636 -1.9077 C 0 0 0 0 0 0 -6.1559 5.4828 -1.5005 N 0 0 2 0 0 0 -5.6833 5.3318 0.1432 S 0 0 0 0 0 0 -6.8484 5.6909 0.9619 O 0 0 0 0 0 0 -4.4368 6.1003 0.2679 O 0 0 0 0 0 0 -5.3007 3.5764 0.3143 C 0 0 0 0 0 0 -3.9607 3.2053 0.0775 C 0 0 0 0 0 0 -3.5460 1.8571 0.1938 C 0 0 0 0 0 0 -4.5001 0.8806 0.5527 C 0 0 0 0 0 0 -5.8411 1.2481 0.7843 C 0 0 0 0 0 0 -6.2554 2.5891 0.6669 C 0 0 0 0 0 0 -7.9284 2.9283 0.9419 Cl 0 0 0 0 0 0 -4.0837 -0.5720 0.6869 C 0 0 0 0 0 0 -2.2535 1.4292 -0.0222 O 0 0 0 0 0 0 -1.2769 2.3936 -0.4194 C 0 0 0 0 0 0 0.0700 1.6957 -0.6218 C 0 0 0 0 0 0 1.0489 2.3098 -1.0264 O 0 0 0 0 0 0 0.1381 0.3994 -0.3421 N 0 0 0 0 0 0 -7.7276 6.3442 -3.5768 H 0 0 0 0 0 0 -6.9588 4.8195 -4.0239 H 0 0 0 0 0 0 -8.6874 4.8753 -3.6990 H 0 0 0 0 0 0 -7.4946 3.8871 -1.7402 H 0 0 0 0 0 0 -8.2402 5.4103 -1.2855 H 0 0 0 0 0 0 -6.0359 6.4588 -1.7668 H 0 0 0 0 0 0 -3.2672 3.9860 -0.1940 H 0 0 0 0 0 0 -6.5701 0.4975 1.0534 H 0 0 0 0 0 0 -3.3180 -0.6747 1.4564 H 0 0 0 0 0 0 -4.9251 -1.2097 0.9593 H 0 0 0 0 0 0 -3.6742 -0.9358 -0.2559 H 0 0 0 0 0 0 -1.1575 3.1632 0.3449 H 0 0 0 0 0 0 -1.5639 2.8742 -1.3560 H 0 0 0 0 0 0 1.0119 -0.0843 -0.4646 H 0 0 0 0 0 0 -0.7011 -0.0548 -0.0155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00386192 > -28.3367 > 0.000198457 > 1 > 3_R_4_2_25 > 3_R_4_2_25 > ZINC00386192-123 $$$$ ZINC00395029 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 3.4608 -0.4631 0.9658 C 0 0 0 0 0 0 2.1970 0.1976 0.4441 C 0 0 0 0 0 0 1.0751 -0.6007 0.1364 C 0 0 0 0 0 0 -0.1065 -0.0110 -0.3509 C 0 0 0 0 0 0 -0.1835 1.3896 -0.5146 C 0 0 0 0 0 0 0.9412 2.1881 -0.2181 C 0 0 0 0 0 0 2.1311 1.5998 0.2607 C 0 0 0 0 0 0 3.3213 2.4867 0.5818 C 0 0 0 0 0 0 -1.3592 1.9112 -0.9202 N 0 0 0 0 0 0 -1.6968 3.2905 -1.2697 C 0 0 0 0 0 0 -2.4348 3.9899 -0.1172 C 0 0 2 0 0 0 -3.3888 3.4842 0.0464 H 0 0 0 0 0 0 -2.6647 5.5015 -0.3601 C 0 0 1 0 0 0 -2.8275 5.7049 -1.4198 H 0 0 0 0 0 0 -3.8473 6.0674 0.4553 C 0 0 1 0 0 0 -3.7593 5.7803 1.5049 H 0 0 0 0 0 0 -4.0011 7.5945 0.3491 C 0 0 0 0 0 0 -5.2756 7.9689 0.8641 O 0 0 0 0 0 0 -5.0689 5.5787 -0.0482 O 0 0 0 0 0 0 -1.4638 6.1101 0.0604 O 0 0 0 0 0 0 -1.5962 3.7996 1.0136 O 0 0 0 0 0 0 -1.1588 -0.7782 -0.6854 N 0 0 0 0 0 0 4.2971 -0.2731 0.2927 H 0 0 0 0 0 0 3.7145 -0.0760 1.9529 H 0 0 0 0 0 0 3.3408 -1.5432 1.0524 H 0 0 0 0 0 0 1.1285 -1.6710 0.2693 H 0 0 0 0 0 0 0.8972 3.2602 -0.3355 H 0 0 0 0 0 0 4.1836 2.2033 -0.0219 H 0 0 0 0 0 0 3.1038 3.5360 0.3799 H 0 0 0 0 0 0 3.5898 2.3992 1.6348 H 0 0 0 0 0 0 -2.1185 1.2443 -0.8520 H 0 0 0 0 0 0 -0.8034 3.8495 -1.5510 H 0 0 0 0 0 0 -2.3332 3.2822 -2.1559 H 0 0 0 0 0 0 -3.2050 8.0947 0.9034 H 0 0 0 0 0 0 -3.9217 7.9197 -0.6898 H 0 0 0 0 0 0 -5.3229 8.9145 0.8840 H 0 0 0 0 0 0 -5.6865 6.2475 0.2445 H 0 0 0 0 0 0 -1.1432 5.4643 0.6945 H 0 0 0 0 0 0 -1.2488 2.9203 0.8803 H 0 0 0 0 0 0 -1.6387 -0.4506 -1.5106 H 0 0 0 0 0 0 -0.9848 -1.7711 -0.7128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00395029 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > -12.8493 > 0.000108679 > 1 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > ZINC00395029-124 $$$$ ZINC00396940 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 2.9981 -2.4567 -1.0889 C 0 0 0 0 0 0 1.4777 -2.3281 -0.9392 C 0 0 0 0 0 0 1.0820 -0.9317 -0.8062 N 0 0 0 0 0 0 -0.1894 -0.5421 -0.6622 C 0 0 0 0 0 0 -1.1209 -1.3390 -0.6312 O 0 0 0 0 0 0 -0.3024 0.7922 -0.5683 N 0 0 0 0 0 0 -1.4675 1.5912 -0.3986 C 0 0 0 0 0 0 -1.3129 2.9858 -0.5680 C 0 0 0 0 0 0 -2.4098 3.8544 -0.4039 C 0 0 0 0 0 0 -3.6691 3.3296 -0.0601 C 0 0 0 0 0 0 -3.8402 1.9447 0.1154 C 0 0 0 0 0 0 -2.7427 1.0764 -0.0498 C 0 0 0 0 0 0 -5.0708 4.4253 0.1671 S 0 0 0 0 0 0 -4.7044 5.7817 -0.2668 O 0 0 0 0 0 0 -6.2738 3.7744 -0.3717 O 0 0 0 0 0 0 -5.2819 4.4636 1.8644 N 0 0 0 0 0 0 -4.3161 4.8323 2.7935 C 0 0 0 0 0 0 -3.1270 4.9624 2.5181 O 0 0 0 0 0 0 -4.8298 5.0658 4.2073 C 0 0 0 0 0 0 3.5202 -2.0546 -0.2200 H 0 0 0 0 0 0 3.2859 -3.5040 -1.1878 H 0 0 0 0 0 0 3.3576 -1.9334 -1.9755 H 0 0 0 0 0 0 1.1372 -2.8856 -0.0644 H 0 0 0 0 0 0 0.9761 -2.7653 -1.8049 H 0 0 0 0 0 0 1.8147 -0.2436 -0.8230 H 0 0 0 0 0 0 0.5529 1.3109 -0.6580 H 0 0 0 0 0 0 -0.3520 3.4070 -0.8248 H 0 0 0 0 0 0 -2.2913 4.9215 -0.5244 H 0 0 0 0 0 0 -4.8134 1.5553 0.3752 H 0 0 0 0 0 0 -2.9088 0.0206 0.1024 H 0 0 0 0 0 0 -6.2642 4.3911 2.1085 H 0 0 0 0 0 0 -5.2959 4.1627 4.6006 H 0 0 0 0 0 0 -4.0058 5.3394 4.8669 H 0 0 0 0 0 0 -5.5586 5.8761 4.2196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00396940 > -51.0055 > 0.00011086 > 1 > ZINC00396940-125 $$$$ ZINC00397544 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.0784 -0.5151 -8.0425 C 0 0 0 0 0 0 -0.5446 -0.1275 -6.7982 C 0 0 0 0 0 0 -1.3397 0.5646 -5.8605 C 0 0 0 0 0 0 -2.6749 0.8884 -6.2020 C 0 0 0 0 0 0 -3.2077 0.5002 -7.4468 C 0 0 0 0 0 0 -2.4182 -0.2201 -8.3724 C 0 0 0 0 0 0 -2.9653 -0.6321 -9.7092 C 0 0 0 0 0 0 -2.2388 -0.7176 -10.6991 O 0 0 0 0 0 0 -4.2636 -0.9623 -9.7305 N 0 0 0 0 0 0 -4.8697 -1.3969 -10.9089 N 0 0 0 0 0 0 -0.7251 0.9365 -4.6331 N 0 0 0 0 0 0 -1.3050 1.2858 -3.4742 C 0 0 0 0 0 0 -2.5145 1.3130 -3.2699 O 0 0 0 0 0 0 -0.4038 1.5980 -2.5345 N 0 0 0 0 0 0 -0.7325 1.9974 -1.1695 C 0 0 0 0 0 0 0.3992 1.5690 -0.2151 C 0 0 0 0 0 0 0.1197 2.0240 1.2263 C 0 0 0 0 0 0 -0.1093 3.5420 1.2977 C 0 0 0 0 0 0 -1.2392 3.9745 0.3500 C 0 0 0 0 0 0 -0.9649 3.5203 -1.0925 C 0 0 0 0 0 0 -0.4562 -1.0451 -8.7507 H 0 0 0 0 0 0 0.4827 -0.3737 -6.5729 H 0 0 0 0 0 0 -3.3082 1.4458 -5.5274 H 0 0 0 0 0 0 -4.2250 0.7767 -7.6822 H 0 0 0 0 0 0 -4.8052 -0.9417 -8.8789 H 0 0 0 0 0 0 -5.1905 -0.5851 -11.4336 H 0 0 0 0 0 0 -4.1508 -1.8475 -11.4767 H 0 0 0 0 0 0 0.2776 0.8843 -4.6308 H 0 0 0 0 0 0 0.5734 1.5653 -2.7667 H 0 0 0 0 0 0 -1.6485 1.4883 -0.8588 H 0 0 0 0 0 0 0.5169 0.4846 -0.2368 H 0 0 0 0 0 0 1.3491 1.9923 -0.5449 H 0 0 0 0 0 0 -0.7595 1.5034 1.6090 H 0 0 0 0 0 0 0.9504 1.7418 1.8741 H 0 0 0 0 0 0 0.8109 4.0662 1.0357 H 0 0 0 0 0 0 -0.3496 3.8347 2.3207 H 0 0 0 0 0 0 -1.3595 5.0579 0.3821 H 0 0 0 0 0 0 -2.1851 3.5503 0.6901 H 0 0 0 0 0 0 -0.0954 4.0527 -1.4801 H 0 0 0 0 0 0 -1.8074 3.8011 -1.7270 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 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 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 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00397544 > -0.949987 > 9.83228e-05 > 1 > ZINC00397544-126 $$$$ ZINC00402169 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.9204 -6.3487 -1.3341 C 0 0 0 0 0 0 0.6869 -4.8523 -1.3207 C 0 0 0 0 0 0 1.7686 -3.9697 -1.1661 C 0 0 0 0 0 0 1.5672 -2.5737 -1.1523 C 0 0 0 0 0 0 0.2476 -2.0417 -1.2815 C 0 0 0 0 0 0 -0.8445 -2.9468 -1.4377 C 0 0 0 0 0 0 -0.6131 -4.3381 -1.4574 C 0 0 0 0 0 0 -2.2878 -2.4754 -1.5646 C 0 0 0 0 0 0 0.0063 -0.5636 -1.2580 C 0 0 0 0 0 0 -0.7721 0.0325 -2.0096 O 0 0 0 0 0 0 0.6997 0.0523 -0.2843 O 0 0 0 0 0 0 0.6873 1.4571 -0.1573 C 0 0 1 0 0 0 0.5509 1.8583 -1.1712 H 0 0 0 0 0 0 -0.4355 1.9568 0.7919 C 0 0 2 0 0 0 -0.5541 3.0260 0.6081 H 0 0 0 0 0 0 -0.0708 1.7615 2.2756 C 0 0 2 0 0 0 -0.7363 2.3870 2.8731 H 0 0 0 0 0 0 1.3812 2.1561 2.5822 C 0 0 2 0 0 0 1.4745 3.2426 2.5463 H 0 0 0 0 0 0 2.3513 1.5440 1.5484 C 0 0 1 0 0 0 2.3132 0.4543 1.5985 H 0 0 0 0 0 0 1.9293 1.9817 0.2478 O 0 0 0 0 0 0 3.8101 1.9913 1.7327 C 0 0 0 0 0 0 4.6697 1.3893 0.7639 O 0 0 0 0 0 0 1.6781 1.7156 3.8986 O 0 0 0 0 0 0 -0.3049 0.4065 2.6583 O 0 0 0 0 0 0 -1.6785 1.3005 0.5196 O 0 0 0 0 0 0 2.8082 -1.6962 -1.0210 C 0 0 0 0 0 0 0.8646 -6.7460 -0.3205 H 0 0 0 0 0 0 0.1717 -6.8547 -1.9443 H 0 0 0 0 0 0 1.9028 -6.5857 -1.7434 H 0 0 0 0 0 0 2.7669 -4.3703 -1.0629 H 0 0 0 0 0 0 -1.4420 -5.0217 -1.5718 H 0 0 0 0 0 0 -2.4440 -1.9785 -2.5225 H 0 0 0 0 0 0 -2.9877 -3.3094 -1.5079 H 0 0 0 0 0 0 -2.5449 -1.7816 -0.7636 H 0 0 0 0 0 0 3.8843 3.0764 1.6548 H 0 0 0 0 0 0 4.1569 1.7197 2.7308 H 0 0 0 0 0 0 5.5712 1.7075 0.9084 H 0 0 0 0 0 0 1.2345 0.8489 3.9661 H 0 0 0 0 0 0 -1.1368 0.1637 2.2133 H 0 0 0 0 0 0 -1.8242 1.3023 -0.4415 H 0 0 0 0 0 0 2.8947 -1.3012 -0.0085 H 0 0 0 0 0 0 3.7173 -2.2604 -1.2299 H 0 0 0 0 0 0 2.7859 -0.8595 -1.7195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 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 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00402169 > 12_S_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 36.7296 > 8.26187e-05 > 1 > 12_S_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 12_S_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00402169-127 $$$$ ZINC00407674 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.6629 0.8610 2.2718 C 0 0 0 0 0 0 -3.0372 2.0650 1.4292 C 0 0 0 0 0 0 -3.8722 3.0138 1.8838 C 0 0 0 0 0 0 -2.4186 2.1346 0.0415 C 0 0 0 0 0 0 -0.9733 2.3319 0.0761 N 0 0 0 0 0 0 0.0379 1.3768 -0.0254 C 0 0 0 0 0 0 -0.0368 -0.0752 -0.1982 C 0 0 0 0 0 0 -1.0924 -0.6950 -0.2906 O 0 0 0 0 0 0 1.1687 -0.6722 -0.2462 N 0 0 0 0 0 0 1.1712 -1.6711 -0.3633 H 0 0 0 0 0 0 2.3862 -0.0770 -0.1550 C 0 0 0 0 0 0 3.4036 -0.7642 -0.2160 O 0 0 0 0 0 0 2.4238 1.2830 0.0036 N 0 0 0 0 0 0 1.2181 2.0313 0.0717 C 0 0 0 0 0 0 1.0163 3.3950 0.2319 N 0 0 0 0 0 0 -0.3171 3.5102 0.2246 C 0 0 0 0 0 0 -1.1650 5.0462 0.3987 S 0 0 0 0 0 0 0.2243 6.1829 0.1094 C 0 0 0 0 0 0 -0.2269 7.6501 0.0893 C 0 0 1 0 0 0 -0.7955 7.8777 0.9928 H 0 0 0 0 0 0 0.9378 8.6420 -0.0453 C 0 0 0 0 0 0 0.3983 9.9397 -0.2523 O 0 0 0 0 0 0 -1.0403 7.9023 -1.0329 O 0 0 0 0 0 0 3.7094 1.9748 0.1068 C 0 0 0 0 0 0 -2.9213 -0.0609 1.7496 H 0 0 0 0 0 0 -1.5922 0.8519 2.4746 H 0 0 0 0 0 0 -3.1858 0.8640 3.2286 H 0 0 0 0 0 0 -4.3096 2.9549 2.8696 H 0 0 0 0 0 0 -4.1315 3.8704 1.2775 H 0 0 0 0 0 0 -2.8649 2.9520 -0.5268 H 0 0 0 0 0 0 -2.6624 1.2311 -0.5151 H 0 0 0 0 0 0 0.9591 6.0332 0.9011 H 0 0 0 0 0 0 0.7098 5.9247 -0.8326 H 0 0 0 0 0 0 1.5585 8.6311 0.8522 H 0 0 0 0 0 0 1.5779 8.3774 -0.8892 H 0 0 0 0 0 0 1.1114 10.5581 -0.3266 H 0 0 0 0 0 0 -1.0174 8.8518 -1.1116 H 0 0 0 0 0 0 4.2691 1.6096 0.9689 H 0 0 0 0 0 0 4.3101 1.7967 -0.7861 H 0 0 0 0 0 0 3.5962 3.0530 0.2186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 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 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00407674 > 19_R_23_18_21_20 > -40.7523 > 6.44222e-05 > 1 > 19_R_23_18_21_20 > 19_R_23_18_21_20 > ZINC00407674-128 $$$$ ZINC00408400 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 0.1388 1.2462 0.0120 C 0 0 0 0 0 0 -0.6904 1.6350 1.2237 C 0 0 0 0 0 0 -0.2537 2.8676 2.0319 C 0 0 2 0 0 0 -1.4067 3.4396 2.8884 C 0 0 0 0 0 0 -2.3725 2.3629 3.3762 C 0 0 0 0 0 0 -2.4560 1.1742 2.7141 C 0 0 0 0 0 0 -1.6856 0.9157 1.5678 N 0 0 0 0 0 0 -3.3932 0.0373 3.0929 C 0 0 0 0 0 0 -3.1722 2.6430 4.5742 C 0 0 0 0 0 0 -3.4907 1.8395 5.4483 O 0 0 0 0 0 0 -3.5149 3.9327 4.6616 N 0 0 0 0 0 0 -4.2583 4.5324 5.7539 C 0 0 0 0 0 0 -4.6036 5.9799 5.3729 C 0 0 1 0 0 0 -5.3020 5.9740 4.5336 H 0 0 0 0 0 0 -5.2276 6.7669 6.5287 C 0 0 0 0 0 0 -3.4213 6.6353 4.9492 O 0 0 0 0 0 0 0.3752 3.9844 1.1779 C 0 0 0 0 0 0 1.5251 4.3564 1.4015 O 0 0 0 0 0 0 -0.3940 4.5632 0.2466 N 0 0 0 0 0 0 -0.0671 5.7991 -0.4472 C 0 0 0 0 0 0 -0.5300 6.9950 0.4013 C 0 0 1 0 0 0 -0.0042 6.9895 1.3585 H 0 0 0 0 0 0 -0.2885 8.3360 -0.2976 C 0 0 0 0 0 0 -1.9188 6.8526 0.6412 O 0 0 0 0 0 0 -0.0228 0.1976 -0.2401 H 0 0 0 0 0 0 1.2020 1.3824 0.2115 H 0 0 0 0 0 0 -0.1401 1.8496 -0.8517 H 0 0 0 0 0 0 -1.9929 4.1707 2.3298 H 0 0 0 0 0 0 -0.9743 3.9669 3.7403 H 0 0 0 0 0 0 0.5201 2.5145 2.7152 H 0 0 0 0 0 0 -3.3917 -0.7488 2.3369 H 0 0 0 0 0 0 -3.0851 -0.4103 4.0383 H 0 0 0 0 0 0 -4.4180 0.3942 3.1970 H 0 0 0 0 0 0 -3.2136 4.5721 3.9396 H 0 0 0 0 0 0 -5.1672 3.9596 5.9495 H 0 0 0 0 0 0 -3.6532 4.4936 6.6613 H 0 0 0 0 0 0 -4.5613 6.8193 7.3902 H 0 0 0 0 0 0 -5.4639 7.7876 6.2252 H 0 0 0 0 0 0 -6.1571 6.3012 6.8581 H 0 0 0 0 0 0 -2.8062 6.6420 5.6687 H 0 0 0 0 0 0 -1.3570 4.2702 0.1740 H 0 0 0 0 0 0 1.0042 5.8590 -0.6500 H 0 0 0 0 0 0 -0.5698 5.7988 -1.4151 H 0 0 0 0 0 0 -0.6184 9.1723 0.3191 H 0 0 0 0 0 0 0.7727 8.4804 -0.5035 H 0 0 0 0 0 0 -0.8203 8.3908 -1.2483 H 0 0 0 0 0 0 -2.1842 7.4918 1.2874 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 1 0 0 0 3 17 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC00408400 > 13_R_16_12_15_14 > 21_R_24_20_23_22 > -13.7721 > 3.18516e-05 > 1 > 3_S_17_2_4_30 > 13_R_16_12_15_14 > 21_R_24_20_23_22 > 3_S_17_2_4_30 > 13_R_16_12_15_14 > 21_R_24_20_23_22 > ZINC00408400-129 $$$$ ZINC00410873 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 10.6600 1.8740 -0.7297 C 0 0 0 0 0 0 9.9274 2.5229 0.2694 C 0 0 0 0 0 0 8.6281 2.2964 0.4664 N 0 0 0 0 0 0 8.0627 1.4104 -0.3487 C 0 0 0 0 0 0 8.6433 0.7300 -1.3298 N 0 0 0 0 0 0 9.9419 0.9662 -1.5155 C 0 0 0 0 0 0 10.5248 0.2829 -2.5011 N 0 0 0 0 0 0 6.3305 1.0716 -0.1260 S 0 0 0 0 0 0 5.9141 2.1984 1.2472 C 0 0 0 0 0 0 4.4518 2.1575 1.6803 C 0 0 0 0 0 0 4.0625 2.8941 2.5829 O 0 0 0 0 0 0 3.6409 1.3041 1.0413 N 0 0 0 0 0 0 2.2168 1.1254 1.2979 C 0 0 0 0 0 0 1.3889 2.0328 0.3764 C 0 0 0 0 0 0 1.0563 1.1632 -0.8337 C 0 0 0 0 0 0 0.8335 -0.2258 -0.2385 C 0 0 0 0 0 0 1.7863 -0.3164 0.9614 C 0 0 0 0 0 0 10.4951 3.4112 1.0859 N 0 0 0 0 0 0 11.7109 2.0609 -0.8847 H 0 0 0 0 0 0 11.4996 0.3802 -2.7333 H 0 0 0 0 0 0 9.9736 -0.3623 -3.0464 H 0 0 0 0 0 0 6.1556 3.2209 0.9559 H 0 0 0 0 0 0 6.5339 1.9551 2.1104 H 0 0 0 0 0 0 4.0651 0.7549 0.3068 H 0 0 0 0 0 0 2.0009 1.3503 2.3451 H 0 0 0 0 0 0 1.8983 2.9592 0.1062 H 0 0 0 0 0 0 0.4648 2.3133 0.8841 H 0 0 0 0 0 0 1.9068 1.1431 -1.5167 H 0 0 0 0 0 0 0.1914 1.5278 -1.3890 H 0 0 0 0 0 0 -0.1975 -0.3107 0.1082 H 0 0 0 0 0 0 1.0002 -1.0212 -0.9658 H 0 0 0 0 0 0 1.2846 -0.7825 1.8106 H 0 0 0 0 0 0 2.6437 -0.9474 0.7218 H 0 0 0 0 0 0 9.9385 3.8624 1.7957 H 0 0 0 0 0 0 11.4690 3.6608 1.0276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00410873 > -154.849 > 0.000104794 > 1 > ZINC00410873-130 $$$$ ZINC00413966 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7434 -6.1267 -1.0424 C 0 0 0 0 0 0 2.2364 -5.8383 -1.0649 C 0 0 0 0 0 0 1.9142 -4.3419 -0.8911 C 0 0 0 0 0 0 0.4111 -4.0463 -0.8548 C 0 0 0 0 0 0 -0.3781 -4.8019 -1.4179 O 0 0 0 0 0 0 0.0561 -2.9283 -0.2005 N 0 0 0 0 0 0 -1.2376 -2.3608 -0.0002 C 0 0 0 0 0 0 -2.3930 -3.1820 0.0337 C 0 0 0 0 0 0 -3.6677 -2.6289 0.2412 C 0 0 0 0 0 0 -3.8052 -1.2454 0.4271 C 0 0 0 0 0 0 -2.6639 -0.4242 0.4128 C 0 0 0 0 0 0 -1.3654 -0.9528 0.2103 C 0 0 0 0 0 0 -0.2191 -0.0048 0.2209 C 0 0 0 0 0 0 1.0481 -0.3677 0.5846 N 0 0 0 0 0 0 1.7643 0.7035 0.4756 N 0 0 0 0 0 0 0.9144 1.6845 0.0867 N 0 0 2 0 0 0 -0.3553 1.2706 -0.1058 N 0 0 0 0 0 0 1.3577 3.0456 -0.1728 C 0 0 0 0 0 0 1.6907 3.8332 1.1022 C 0 0 0 0 0 0 1.0769 4.8568 1.3780 O 0 0 0 0 0 0 2.6863 3.4237 1.8871 N 0 0 0 0 0 0 3.9356 -7.1923 -1.1716 H 0 0 0 0 0 0 4.2589 -5.5984 -1.8450 H 0 0 0 0 0 0 4.1915 -5.8221 -0.0962 H 0 0 0 0 0 0 1.7458 -6.4130 -0.2777 H 0 0 0 0 0 0 1.8174 -6.1968 -2.0068 H 0 0 0 0 0 0 2.3520 -3.7707 -1.7101 H 0 0 0 0 0 0 2.3714 -3.9775 0.0297 H 0 0 0 0 0 0 0.8251 -2.3563 0.1261 H 0 0 0 0 0 0 -2.3226 -4.2522 -0.0942 H 0 0 0 0 0 0 -4.5377 -3.2697 0.2573 H 0 0 0 0 0 0 -4.7833 -0.8137 0.5851 H 0 0 0 0 0 0 -2.7895 0.6383 0.5656 H 0 0 0 0 0 0 2.2334 3.0115 -0.8208 H 0 0 0 0 0 0 0.5769 3.5703 -0.7251 H 0 0 0 0 0 0 3.1887 2.5692 1.6965 H 0 0 0 0 0 0 2.8867 3.9729 2.7091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00413966 > 18.1822 > 0.000122778 > 1 > 16_S_15_17_18 > 16_S_15_17_18 > ZINC00413966-131 $$$$ ZINC00413967 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.4443 -5.6890 -1.0485 C 0 0 0 0 0 0 2.0762 -4.1983 -0.9769 C 0 0 0 0 0 0 0.5654 -3.9606 -0.9123 C 0 0 0 0 0 0 -0.2011 -4.7428 -1.4701 O 0 0 0 0 0 0 0.1770 -2.8637 -0.2417 N 0 0 0 0 0 0 -1.1348 -2.3504 -0.0148 C 0 0 0 0 0 0 -2.2560 -3.2173 0.0279 C 0 0 0 0 0 0 -3.5482 -2.7179 0.2615 C 0 0 0 0 0 0 -3.7376 -1.3430 0.4650 C 0 0 0 0 0 0 -2.6303 -0.4767 0.4422 C 0 0 0 0 0 0 -1.3152 -0.9509 0.2135 C 0 0 0 0 0 0 -0.2076 0.0421 0.2170 C 0 0 0 0 0 0 1.0790 -0.2737 0.5562 N 0 0 0 0 0 0 1.7499 0.8265 0.4485 N 0 0 0 0 0 0 0.8553 1.7770 0.0847 N 0 0 2 0 0 0 -0.3998 1.3146 -0.0925 N 0 0 0 0 0 0 1.2396 3.1575 -0.1656 C 0 0 0 0 0 0 1.5608 3.9437 1.1134 C 0 0 0 0 0 0 0.9111 4.9388 1.4104 O 0 0 0 0 0 0 2.5841 3.5658 1.8783 N 0 0 0 0 0 0 2.0432 -6.2361 -0.1946 H 0 0 0 0 0 0 2.0471 -6.1507 -1.9537 H 0 0 0 0 0 0 3.5255 -5.8248 -1.0550 H 0 0 0 0 0 0 2.4670 -3.6793 -1.8525 H 0 0 0 0 0 0 2.5540 -3.7516 -0.1042 H 0 0 0 0 0 0 0.9278 -2.2645 0.0786 H 0 0 0 0 0 0 -2.1452 -4.2824 -0.1131 H 0 0 0 0 0 0 -4.3916 -3.3930 0.2839 H 0 0 0 0 0 0 -4.7295 -0.9524 0.6431 H 0 0 0 0 0 0 -2.7956 0.5782 0.6089 H 0 0 0 0 0 0 2.1055 3.1659 -0.8272 H 0 0 0 0 0 0 0.4297 3.6565 -0.6996 H 0 0 0 0 0 0 3.1171 2.7343 1.6701 H 0 0 0 0 0 0 2.7752 4.1135 2.7035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00413967 > 13.4581 > 0.0001255 > 1 > 15_S_14_16_17 > 15_S_14_16_17 > ZINC00413967-132 $$$$ ZINC00413969 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.7055 -1.4025 0.4769 C 0 0 0 0 0 0 -3.4989 -2.7736 0.2648 C 0 0 0 0 0 0 -2.2003 -3.2557 0.0303 C 0 0 0 0 0 0 -1.0899 -2.3746 -0.0049 C 0 0 0 0 0 0 -1.2877 -0.9790 0.2320 C 0 0 0 0 0 0 -2.6089 -0.5224 0.4614 C 0 0 0 0 0 0 -0.1921 0.0273 0.2434 C 0 0 0 0 0 0 1.0976 -0.2752 0.5831 N 0 0 0 0 0 0 1.7556 0.8335 0.4824 N 0 0 0 0 0 0 0.8504 1.7752 0.1222 N 0 0 2 0 0 0 -0.3990 1.2990 -0.0594 N 0 0 0 0 0 0 1.2187 3.1615 -0.1205 C 0 0 0 0 0 0 1.5294 3.9445 1.1630 C 0 0 0 0 0 0 0.8671 4.9297 1.4652 O 0 0 0 0 0 0 2.5571 3.5753 1.9262 N 0 0 0 0 0 0 0.2284 -2.8698 -0.2326 N 0 0 0 0 0 0 0.6333 -3.9532 -0.9147 C 0 0 0 0 0 0 -0.1247 -4.7406 -1.4786 O 0 0 0 0 0 0 2.1184 -4.1136 -0.9473 C 0 0 0 0 0 0 2.7321 -4.6844 -2.2099 C 0 0 0 0 0 0 2.6692 -5.5254 -0.9594 C 0 0 0 0 0 0 -4.7024 -1.0252 0.6557 H 0 0 0 0 0 0 -4.3339 -3.4592 0.2815 H 0 0 0 0 0 0 -2.0757 -4.3184 -0.1175 H 0 0 0 0 0 0 -2.7873 0.5293 0.6345 H 0 0 0 0 0 0 2.0851 3.1835 -0.7812 H 0 0 0 0 0 0 0.4035 3.6538 -0.6527 H 0 0 0 0 0 0 3.1007 2.7518 1.7136 H 0 0 0 0 0 0 2.7410 4.1208 2.7545 H 0 0 0 0 0 0 0.9716 -2.2644 0.0930 H 0 0 0 0 0 0 2.7039 -3.3658 -0.4147 H 0 0 0 0 0 0 2.0670 -4.9565 -3.0285 H 0 0 0 0 0 0 3.6979 -4.2871 -2.5143 H 0 0 0 0 0 0 3.5920 -5.7015 -0.4110 H 0 0 0 0 0 0 1.9625 -6.3543 -0.9503 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00413969 > 18.3489 > 5.94817e-05 > 1 > 10_S_9_11_12 > 10_S_9_11_12 > ZINC00413969-133 $$$$ ZINC00413970 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.0715 2.6608 -0.2147 C 0 0 0 0 0 0 -3.0071 3.5710 -0.2948 C 0 0 0 0 0 0 -1.6854 3.0968 -0.3403 C 0 0 0 0 0 0 -1.4071 1.7074 -0.2977 C 0 0 0 0 0 0 -2.4855 0.7715 -0.2380 C 0 0 0 0 0 0 -3.8068 1.2799 -0.1891 C 0 0 0 0 0 0 -2.3036 -0.7047 -0.2130 C 0 0 0 0 0 0 -1.2335 -1.3328 -0.7843 N 0 0 0 0 0 0 -1.4099 -2.5956 -0.5665 N 0 0 0 0 0 0 -2.5794 -2.6996 0.1047 N 0 0 3 0 0 0 -3.1857 -1.5165 0.3510 N 0 0 0 0 0 0 -3.1212 -3.9707 0.5558 C 0 0 0 0 0 0 -4.1314 -4.5735 -0.4272 C 0 0 0 0 0 0 -3.9137 -5.6537 -0.9623 O 0 0 0 0 0 0 -5.2739 -3.9296 -0.6588 N 0 0 0 0 0 0 -0.0639 1.2322 -0.3557 N 0 0 0 0 0 0 1.0692 1.8139 0.0693 C 0 0 0 0 0 0 1.1248 2.9235 0.5963 O 0 0 0 0 0 0 2.3547 0.9948 -0.1177 C 0 0 0 0 0 0 2.9911 0.6522 1.2462 C 0 0 0 0 0 0 4.2923 -0.1506 1.0752 C 0 0 0 0 0 0 5.2934 0.5988 0.1815 C 0 0 0 0 0 0 4.6704 0.9519 -1.1786 C 0 0 0 0 0 0 3.3682 1.7521 -1.0023 C 0 0 0 0 0 0 -5.0899 3.0207 -0.1775 H 0 0 0 0 0 0 -3.1995 4.6340 -0.3218 H 0 0 0 0 0 0 -0.8892 3.8233 -0.4129 H 0 0 0 0 0 0 -4.6403 0.5951 -0.1348 H 0 0 0 0 0 0 -2.2964 -4.6701 0.6996 H 0 0 0 0 0 0 -3.5910 -3.8321 1.5294 H 0 0 0 0 0 0 -5.4583 -3.0323 -0.2350 H 0 0 0 0 0 0 -5.9290 -4.3531 -1.2981 H 0 0 0 0 0 0 0.0382 0.2767 -0.6761 H 0 0 0 0 0 0 2.1013 0.0589 -0.6187 H 0 0 0 0 0 0 3.2013 1.5704 1.7982 H 0 0 0 0 0 0 2.2866 0.0853 1.8565 H 0 0 0 0 0 0 4.0684 -1.1249 0.6387 H 0 0 0 0 0 0 4.7393 -0.3456 2.0507 H 0 0 0 0 0 0 6.1892 -0.0061 0.0358 H 0 0 0 0 0 0 5.6173 1.5123 0.6826 H 0 0 0 0 0 0 4.4671 0.0375 -1.7377 H 0 0 0 0 0 0 5.3809 1.5257 -1.7747 H 0 0 0 0 0 0 2.9297 1.9617 -1.9789 H 0 0 0 0 0 0 3.5969 2.7223 -0.5571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00413970 > 27.2791 > 0.000113855 > 1 > ZINC00413970-134 $$$$ ZINC00414344 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 12.2925 0.6883 -0.7843 C 0 0 0 0 0 0 12.1849 1.9234 -1.2905 N 0 0 0 0 0 0 10.9787 2.5271 -1.3217 C 0 0 0 0 0 0 9.8539 1.8349 -0.8158 C 0 0 0 0 0 0 10.1237 0.5356 -0.3127 C 0 0 0 0 0 0 11.3315 -0.0896 -0.2726 N 0 0 0 0 0 0 8.9050 0.0658 0.1160 N 0 0 0 0 0 0 8.7737 -0.8431 0.5278 H 0 0 0 0 0 0 7.9991 1.0628 -0.1393 C 0 0 0 0 0 0 8.5036 2.1355 -0.6907 N 0 0 0 0 0 0 6.2963 0.8799 0.2583 S 0 0 0 0 0 0 5.6741 2.4923 -0.3366 C 0 0 0 0 0 0 4.1712 2.7048 -0.1595 C 0 0 0 0 0 0 3.6526 3.7454 -0.5548 O 0 0 0 0 0 0 3.4735 1.7246 0.4288 N 0 0 0 0 0 0 2.0365 1.7312 0.6765 C 0 0 0 0 0 0 1.2898 1.0652 -0.4882 C 0 0 0 0 0 0 1.1375 -0.3957 -0.0712 C 0 0 0 0 0 0 0.8992 -0.3255 1.4360 C 0 0 0 0 0 0 1.7015 0.8888 1.9236 C 0 0 0 0 0 0 10.9055 3.7584 -1.8329 N 0 0 0 0 0 0 13.2882 0.2650 -0.7905 H 0 0 0 0 0 0 5.9079 2.5981 -1.3964 H 0 0 0 0 0 0 6.1937 3.2942 0.1885 H 0 0 0 0 0 0 3.9999 0.9074 0.7033 H 0 0 0 0 0 0 1.6910 2.7592 0.8101 H 0 0 0 0 0 0 1.7912 1.1822 -1.4502 H 0 0 0 0 0 0 0.3016 1.5170 -0.5867 H 0 0 0 0 0 0 2.0632 -0.9352 -0.2769 H 0 0 0 0 0 0 0.3311 -0.9028 -0.6023 H 0 0 0 0 0 0 -0.1622 -0.1609 1.6278 H 0 0 0 0 0 0 1.1838 -1.2469 1.9452 H 0 0 0 0 0 0 1.1159 1.4676 2.6393 H 0 0 0 0 0 0 2.6030 0.5671 2.4474 H 0 0 0 0 0 0 11.7417 4.2008 -2.1784 H 0 0 0 0 0 0 10.0088 4.2206 -1.8622 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00414344 > -46.6809 > 5.67036e-05 > 1 > ZINC00414344-135 $$$$ ZINC00415137 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4887 3.6485 -0.0219 C 0 0 0 0 0 0 0.9912 2.2041 -0.0484 C 0 0 0 0 0 0 -0.1345 1.3414 0.0029 O 0 0 0 0 0 0 0.0739 -0.0224 -0.0119 C 0 0 0 0 0 0 1.3553 -0.6205 -0.0718 C 0 0 0 0 0 0 1.4899 -2.0207 -0.0833 C 0 0 0 0 0 0 0.3578 -2.8631 -0.0359 C 0 0 0 0 0 0 -0.9171 -2.2569 0.0235 C 0 0 0 0 0 0 -1.0713 -0.8481 0.0362 C 0 0 0 0 0 0 -2.2956 -0.2136 0.0938 O 0 0 0 0 0 0 -3.4742 -1.0031 0.1421 C 0 0 0 0 0 0 -4.6784 -0.0620 0.1992 C 0 0 0 0 0 0 0.5015 -4.3363 -0.0486 C 0 0 0 0 0 0 -0.5713 -5.1798 -0.0385 N 0 0 0 0 0 0 -0.0743 -6.3742 -0.0480 N 0 0 0 0 0 0 1.2711 -6.2198 -0.0858 N 0 0 1 0 0 0 1.6814 -4.9343 -0.0657 N 0 0 0 0 0 0 2.1869 -7.3503 -0.0761 C 0 0 0 0 0 0 2.2372 -8.1150 -1.4071 C 0 0 0 0 0 0 3.3072 -8.3013 -1.9741 O 0 0 0 0 0 0 1.1170 -8.6204 -1.9216 N 0 0 0 0 0 0 -0.1625 3.8490 -0.8729 H 0 0 0 0 0 0 -0.0796 3.8456 0.8873 H 0 0 0 0 0 0 1.3192 4.3532 -0.0597 H 0 0 0 0 0 0 1.6459 2.0280 0.8064 H 0 0 0 0 0 0 1.5626 2.0315 -0.9617 H 0 0 0 0 0 0 2.2551 -0.0268 -0.1101 H 0 0 0 0 0 0 2.4791 -2.4530 -0.1302 H 0 0 0 0 0 0 -1.7798 -2.9032 0.0598 H 0 0 0 0 0 0 -3.5459 -1.6363 -0.7436 H 0 0 0 0 0 0 -3.4681 -1.6443 1.0249 H 0 0 0 0 0 0 -4.6316 0.5759 1.0820 H 0 0 0 0 0 0 -4.7089 0.5839 -0.6785 H 0 0 0 0 0 0 -5.6123 -0.6226 0.2377 H 0 0 0 0 0 0 3.1869 -6.9899 0.1688 H 0 0 0 0 0 0 1.8928 -8.0313 0.7223 H 0 0 0 0 0 0 0.2205 -8.4559 -1.4858 H 0 0 0 0 0 0 1.1886 -9.1281 -2.7900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00415137 > 5.64633 > 8.71416e-05 > 1 > 16_R_15_17_18 > 16_R_15_17_18 > ZINC00415137-136 $$$$ ZINC00415215 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.6498 2.4350 0.6729 C 0 0 0 0 0 0 2.7857 3.3918 -0.1665 C 0 0 1 0 0 0 3.2749 4.3672 -0.1386 H 0 0 0 0 0 0 2.7283 2.9479 -1.6438 C 0 0 0 0 0 0 1.8914 3.9157 -2.4960 C 0 0 0 0 0 0 0.4777 4.0883 -1.9199 C 0 0 0 0 0 0 0.5297 4.5389 -0.4497 C 0 0 0 0 0 0 1.3660 3.5797 0.4217 C 0 0 1 0 0 0 1.4654 4.0210 1.4163 H 0 0 0 0 0 0 0.6955 2.2905 0.5543 N 0 0 0 0 0 0 -0.2175 1.9657 1.4776 C 0 0 0 0 0 0 -0.6056 2.7548 2.3344 O 0 0 0 0 0 0 -0.7845 0.5470 1.4352 C 0 0 0 0 0 0 -0.0424 -0.5348 0.1621 S 0 0 0 0 0 0 -0.9681 -1.9995 0.4825 C 0 0 0 0 0 0 -1.9269 -2.1484 1.4054 N 0 0 0 0 0 0 -2.3748 -3.4654 1.2965 N 0 0 0 0 0 0 -1.6492 -4.0060 0.3150 C 0 0 0 0 0 0 -0.7796 -3.1353 -0.2033 N 0 0 0 0 0 0 0.1389 -3.3668 -1.2491 N 0 0 0 0 0 0 3.2638 1.4155 0.6564 H 0 0 0 0 0 0 4.6743 2.4047 0.3013 H 0 0 0 0 0 0 3.6885 2.7566 1.7142 H 0 0 0 0 0 0 3.7379 2.8881 -2.0524 H 0 0 0 0 0 0 2.3110 1.9431 -1.7189 H 0 0 0 0 0 0 2.3882 4.8859 -2.5419 H 0 0 0 0 0 0 1.8328 3.5528 -3.5229 H 0 0 0 0 0 0 -0.0782 4.8175 -2.5103 H 0 0 0 0 0 0 -0.0715 3.1493 -1.9991 H 0 0 0 0 0 0 -0.4807 4.6298 -0.0478 H 0 0 0 0 0 0 0.9623 5.5387 -0.3961 H 0 0 0 0 0 0 0.9471 1.5666 -0.1020 H 0 0 0 0 0 0 -0.6440 0.0949 2.4177 H 0 0 0 0 0 0 -1.8598 0.6164 1.2671 H 0 0 0 0 0 0 -1.7569 -5.0286 -0.0170 H 0 0 0 0 0 0 -0.0389 -2.6642 -1.9535 H 0 0 0 0 0 0 1.0591 -3.1803 -0.8752 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 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00415215 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > -5.0977 > 0.000123347 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > ZINC00415215-137 $$$$ ZINC00415225 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.5408 16.4845 1.5003 C 0 0 0 0 0 0 1.2130 15.8455 0.2765 O 0 0 0 0 0 0 0.9366 14.4936 0.2921 C 0 0 0 0 0 0 0.9777 13.6990 1.4653 C 0 0 0 0 0 0 0.6859 12.3240 1.4108 C 0 0 0 0 0 0 0.3479 11.7237 0.1838 C 0 0 0 0 0 0 0.3045 12.5066 -0.9866 C 0 0 0 0 0 0 0.5978 13.8929 -0.9429 C 0 0 0 0 0 0 0.5748 14.7122 -2.0530 O 0 0 0 0 0 0 0.2269 14.1442 -3.3065 C 0 0 0 0 0 0 0.0387 10.2406 0.1138 C 0 0 0 0 0 0 1.2631 9.4202 -0.3251 C 0 0 0 0 0 0 0.9679 7.9929 -0.3786 N 0 0 0 0 0 0 0.3041 7.3832 -1.3692 C 0 0 0 0 0 0 -0.1402 7.9952 -2.3361 O 0 0 0 0 0 0 0.1049 5.8710 -1.2669 C 0 0 0 0 0 0 0.7643 5.1127 0.2594 S 0 0 0 0 0 0 0.3181 3.4378 -0.0603 C 0 0 0 0 0 0 -0.3169 2.9783 -1.1461 N 0 0 0 0 0 0 -0.4565 1.6019 -0.9656 N 0 0 0 0 0 0 0.1063 1.3409 0.2165 C 0 0 0 0 0 0 0.5902 2.4427 0.7952 N 0 0 0 0 0 0 1.2469 2.5338 2.0407 N 0 0 0 0 0 0 1.7210 17.5432 1.3145 H 0 0 0 0 0 0 0.7243 16.4109 2.2199 H 0 0 0 0 0 0 2.4493 16.0677 1.9369 H 0 0 0 0 0 0 1.2319 14.1226 2.4240 H 0 0 0 0 0 0 0.7235 11.7354 2.3160 H 0 0 0 0 0 0 0.0442 12.0187 -1.9135 H 0 0 0 0 0 0 0.9345 13.3689 -3.6033 H 0 0 0 0 0 0 -0.7815 13.7287 -3.2902 H 0 0 0 0 0 0 0.2502 14.9207 -4.0708 H 0 0 0 0 0 0 -0.7872 10.0904 -0.5836 H 0 0 0 0 0 0 -0.3176 9.8986 1.0862 H 0 0 0 0 0 0 2.0864 9.5786 0.3719 H 0 0 0 0 0 0 1.6143 9.7596 -1.3018 H 0 0 0 0 0 0 1.2982 7.4027 0.3719 H 0 0 0 0 0 0 0.5780 5.4068 -2.1331 H 0 0 0 0 0 0 -0.9634 5.6634 -1.3390 H 0 0 0 0 0 0 0.1614 0.3523 0.6492 H 0 0 0 0 0 0 2.1845 2.8609 1.8536 H 0 0 0 0 0 0 0.7804 3.2623 2.5634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00415225 > 4.75833 > 8.45104e-05 > 1 > ZINC00415225-138 $$$$ ZINC00417996 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.7644 1.4675 1.2496 C 0 0 0 0 0 0 0.0254 1.0743 -0.0064 C 0 0 1 0 0 0 0.1962 -0.0031 0.0385 H 0 0 0 0 0 0 -0.7706 1.3768 -1.2886 C 0 0 0 0 0 0 0.0531 1.0533 -2.5433 C 0 0 0 0 0 0 1.4259 1.7459 -2.5001 C 0 0 0 0 0 0 2.1410 1.3831 -1.2646 N 0 0 0 0 0 0 1.4045 1.7654 -0.0479 C 0 0 0 0 0 0 3.3172 0.7075 -1.2095 C 0 0 0 0 0 0 3.8578 0.4280 -0.1390 O 0 0 0 0 0 0 3.9880 0.2764 -2.5175 C 0 0 0 0 0 0 5.5256 -0.6780 -2.3189 S 0 0 0 0 0 0 5.9613 -0.9980 -4.0121 C 0 0 0 0 0 0 5.1736 -0.4892 -4.9591 N 0 0 0 0 0 0 5.5342 -0.7507 -6.2165 C 0 0 0 0 0 0 6.6648 -1.5095 -6.5341 C 0 0 0 0 0 0 7.4028 -1.9826 -5.4440 C 0 0 0 0 0 0 7.0559 -1.7299 -4.1831 N 0 0 0 0 0 0 8.5022 -2.7181 -5.6113 N 0 0 0 0 0 0 4.7477 -0.2430 -7.1667 N 0 0 0 0 0 0 -0.9656 2.5389 1.2755 H 0 0 0 0 0 0 -1.7218 0.9473 1.2917 H 0 0 0 0 0 0 -0.2133 1.2114 2.1552 H 0 0 0 0 0 0 -1.7016 0.8085 -1.2991 H 0 0 0 0 0 0 -1.0527 2.4307 -1.3052 H 0 0 0 0 0 0 -0.4940 1.3600 -3.4356 H 0 0 0 0 0 0 0.1908 -0.0262 -2.6221 H 0 0 0 0 0 0 1.2897 2.8284 -2.5090 H 0 0 0 0 0 0 1.9716 1.5200 -3.4147 H 0 0 0 0 0 0 1.2835 2.8494 -0.0433 H 0 0 0 0 0 0 1.9551 1.5309 0.8650 H 0 0 0 0 0 0 3.2863 -0.3350 -3.0850 H 0 0 0 0 0 0 4.2171 1.1664 -3.1033 H 0 0 0 0 0 0 6.9508 -1.7179 -7.5529 H 0 0 0 0 0 0 9.0055 -3.0383 -4.7975 H 0 0 0 0 0 0 8.8622 -2.9720 -6.5163 H 0 0 0 0 0 0 4.9377 -0.3639 -8.1484 H 0 0 0 0 0 0 3.9477 0.3137 -6.9104 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 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00417996 > 2_S_8_4_1_3 > -138.062 > 0.000125992 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00417996-139 $$$$ ZINC00417998 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 2.6929 4.0903 1.4254 C 0 0 0 0 0 0 1.9187 3.8909 0.1079 C 0 0 0 0 0 0 2.7320 4.3138 -1.1309 C 0 0 0 0 0 0 1.3889 2.5074 -0.0211 N 0 0 0 0 0 0 2.4257 1.4432 -0.0983 C 0 0 0 0 0 0 2.3834 0.4804 1.1054 C 0 0 0 0 0 0 2.4225 0.7040 -1.4515 C 0 0 0 0 0 0 0.0541 2.2139 -0.0672 C 0 0 0 0 0 0 -0.3607 1.0592 -0.1745 O 0 0 0 0 0 0 -0.9785 3.3448 0.0159 C 0 0 0 0 0 0 -2.7191 2.8146 -0.0571 S 0 0 0 0 0 0 -3.5659 4.3723 0.0661 C 0 0 0 0 0 0 -2.8219 5.4728 0.1737 N 0 0 0 0 0 0 -3.4938 6.6215 0.2639 C 0 0 0 0 0 0 -4.8907 6.6810 0.2477 C 0 0 0 0 0 0 -5.5480 5.4517 0.1302 C 0 0 0 0 0 0 -4.8913 4.2966 0.0392 N 0 0 0 0 0 0 -6.8786 5.3711 0.1028 N 0 0 0 0 0 0 -2.7517 7.7247 0.3717 N 0 0 0 0 0 0 3.6177 3.5154 1.4641 H 0 0 0 0 0 0 2.9631 5.1380 1.5611 H 0 0 0 0 0 0 2.0865 3.7985 2.2837 H 0 0 0 0 0 0 1.1150 4.6209 0.1595 H 0 0 0 0 0 0 2.1527 4.1770 -2.0448 H 0 0 0 0 0 0 3.0034 5.3685 -1.0744 H 0 0 0 0 0 0 3.6591 3.7519 -1.2406 H 0 0 0 0 0 0 3.4080 1.9076 -0.0427 H 0 0 0 0 0 0 1.4892 -0.1433 1.1045 H 0 0 0 0 0 0 3.2416 -0.1917 1.0950 H 0 0 0 0 0 0 2.4068 1.0261 2.0488 H 0 0 0 0 0 0 2.4731 1.4050 -2.2849 H 0 0 0 0 0 0 3.2818 0.0380 -1.5319 H 0 0 0 0 0 0 1.5304 0.0919 -1.5860 H 0 0 0 0 0 0 -0.8361 3.8818 0.9536 H 0 0 0 0 0 0 -0.8091 4.0360 -0.8097 H 0 0 0 0 0 0 -5.4283 7.6130 0.3210 H 0 0 0 0 0 0 -7.3123 4.4641 0.0168 H 0 0 0 0 0 0 -7.4802 6.1758 0.1639 H 0 0 0 0 0 0 -3.1560 8.6442 0.4459 H 0 0 0 0 0 0 -1.7466 7.6535 0.3809 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC00417998 > -133.064 > 6.96739e-05 > 1 > ZINC00417998-140 $$$$ ZINC00418000 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -11.7578 -0.1597 -0.8801 C 0 0 0 0 0 0 -10.3552 0.1252 -0.3224 C 0 0 0 0 0 0 -10.0264 1.6346 -0.1918 C 0 0 1 0 0 0 -10.3344 2.0628 -1.1470 H 0 0 0 0 0 0 -10.8385 2.3455 0.9138 C 0 0 0 0 0 0 -10.6414 3.8711 0.8500 C 0 0 0 0 0 0 -9.1526 4.2531 0.7945 C 0 0 0 0 0 0 -8.4077 3.4410 -0.2818 C 0 0 0 0 0 0 -8.5943 1.9995 -0.0215 N 0 0 0 0 0 0 -7.6273 1.2247 0.5501 C 0 0 0 0 0 0 -7.8400 0.0891 0.9719 O 0 0 0 0 0 0 -6.2051 1.7847 0.6739 C 0 0 0 0 0 0 -4.9710 0.6286 1.3494 S 0 0 0 0 0 0 -3.5179 1.6511 1.3893 C 0 0 0 0 0 0 -3.6131 2.8793 0.8805 N 0 0 0 0 0 0 -2.5011 3.6145 0.9265 C 0 0 0 0 0 0 -1.3047 3.1385 1.4715 C 0 0 0 0 0 0 -1.3435 1.8320 1.9699 C 0 0 0 0 0 0 -2.4456 1.0852 1.9307 N 0 0 0 0 0 0 -0.2694 1.2603 2.5151 N 0 0 0 0 0 0 -2.5934 4.8445 0.4186 N 0 0 0 0 0 0 -11.9020 0.3105 -1.8531 H 0 0 0 0 0 0 -11.9067 -1.2322 -1.0082 H 0 0 0 0 0 0 -12.5412 0.1970 -0.2122 H 0 0 0 0 0 0 -9.6282 -0.3491 -0.9834 H 0 0 0 0 0 0 -10.2623 -0.3697 0.6452 H 0 0 0 0 0 0 -11.9011 2.1226 0.8229 H 0 0 0 0 0 0 -10.5301 1.9703 1.8911 H 0 0 0 0 0 0 -11.1419 4.2563 -0.0394 H 0 0 0 0 0 0 -11.1234 4.3497 1.7033 H 0 0 0 0 0 0 -9.0500 5.3213 0.5996 H 0 0 0 0 0 0 -8.6945 4.0734 1.7685 H 0 0 0 0 0 0 -7.3697 3.7643 -0.3307 H 0 0 0 0 0 0 -8.8092 3.6825 -1.2671 H 0 0 0 0 0 0 -6.2304 2.6608 1.3220 H 0 0 0 0 0 0 -5.8612 2.0955 -0.3125 H 0 0 0 0 0 0 -0.4090 3.7383 1.5067 H 0 0 0 0 0 0 -0.3422 0.3171 2.8661 H 0 0 0 0 0 0 0.6170 1.7284 2.6058 H 0 0 0 0 0 0 -3.4591 5.1507 0.0037 H 0 0 0 0 0 0 -1.8051 5.4696 0.3697 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 9 1 0 0 0 3 5 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 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 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 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00418000 > 3_S_9_5_2_4 > -128.344 > 5.84363e-05 > 1 > 3_S_9_5_2_4 > 3_S_9_5_2_4 > ZINC00418000-141 $$$$ ZINC00420140 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 9.5796 6.7377 -1.6955 C 0 0 0 0 0 0 8.7377 6.7332 -2.8128 C 0 0 0 0 0 0 7.4691 6.3295 -2.7511 N 0 0 0 0 0 0 7.0431 5.9274 -1.5596 C 0 0 0 0 0 0 7.7372 5.8827 -0.4255 N 0 0 0 0 0 0 9.0047 6.2896 -0.5019 C 0 0 0 0 0 0 9.7011 6.2453 0.6345 N 0 0 0 0 0 0 5.3466 5.3944 -1.5108 S 0 0 0 0 0 0 5.1522 4.9634 0.2506 C 0 0 0 0 0 0 3.7647 4.4567 0.6326 C 0 0 0 0 0 0 3.5031 4.2214 1.8099 O 0 0 0 0 0 0 2.8749 4.2747 -0.3493 N 0 0 0 0 0 0 1.5385 3.7247 -0.1763 C 0 0 0 0 0 0 1.5815 2.1938 -0.2667 C 0 0 1 0 0 0 2.2672 1.7827 0.4777 H 0 0 0 0 0 0 0.2193 1.5154 -0.1448 C 0 0 0 0 0 0 0.3881 0.2245 -0.9357 C 0 0 0 0 0 0 1.7091 0.4117 -1.6873 C 0 0 0 0 0 0 2.0021 1.7951 -1.5616 O 0 0 0 0 0 0 9.1645 7.1368 -4.0098 N 0 0 0 0 0 0 10.6055 7.0658 -1.7515 H 0 0 0 0 0 0 10.6638 6.5340 0.6955 H 0 0 0 0 0 0 9.2552 5.9214 1.4792 H 0 0 0 0 0 0 5.3769 5.8398 0.8589 H 0 0 0 0 0 0 5.8795 4.1947 0.5127 H 0 0 0 0 0 0 3.1942 4.4439 -1.2932 H 0 0 0 0 0 0 0.8911 4.1321 -0.9530 H 0 0 0 0 0 0 1.1170 4.0378 0.7809 H 0 0 0 0 0 0 -0.5520 2.1298 -0.6109 H 0 0 0 0 0 0 -0.0678 1.3457 0.8933 H 0 0 0 0 0 0 0.4346 -0.6488 -0.2842 H 0 0 0 0 0 0 -0.4444 0.0845 -1.6260 H 0 0 0 0 0 0 2.5053 -0.1679 -1.2173 H 0 0 0 0 0 0 1.6444 0.1137 -2.7342 H 0 0 0 0 0 0 8.5292 7.1110 -4.7929 H 0 0 0 0 0 0 10.1055 7.4524 -4.1787 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00420140 > 14_R_19_13_16_15 > -162.6 > 0.000111334 > 1 > 14_R_19_13_16_15 > 14_R_19_13_16_15 > ZINC00420140-142 $$$$ ZINC00420141 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4158 5.3287 10.0139 C 0 0 0 0 0 0 -2.3010 4.2742 9.7658 C 0 0 0 0 0 0 -2.6468 3.9054 8.5326 N 0 0 0 0 0 0 -2.0999 4.5999 7.5420 C 0 0 0 0 0 0 -1.2495 5.6182 7.6418 N 0 0 0 0 0 0 -0.9125 5.9765 8.8812 C 0 0 0 0 0 0 -0.0603 6.9972 8.9820 N 0 0 0 0 0 0 -2.5808 4.0828 5.9094 S 0 0 0 0 0 0 -1.6638 5.2671 4.8688 C 0 0 0 0 0 0 -1.8687 5.0871 3.3677 C 0 0 0 0 0 0 -1.3652 5.8868 2.5823 O 0 0 0 0 0 0 -2.5928 4.0397 2.9580 N 0 0 0 0 0 0 -2.8208 3.6721 1.5683 C 0 0 0 0 0 0 -1.6859 2.7693 1.0677 C 0 0 2 0 0 0 -0.7195 3.2655 1.1819 H 0 0 0 0 0 0 -1.8516 2.2854 -0.3707 C 0 0 0 0 0 0 -1.1071 0.9565 -0.3915 C 0 0 0 0 0 0 -0.8442 0.6475 1.0851 C 0 0 0 0 0 0 -1.6763 1.5518 1.7961 O 0 0 0 0 0 0 -2.8509 3.5760 10.7599 N 0 0 0 0 0 0 -1.1398 5.6227 11.0142 H 0 0 0 0 0 0 0.2580 7.3562 9.8673 H 0 0 0 0 0 0 0.2803 7.4458 8.1454 H 0 0 0 0 0 0 -0.5980 5.1778 5.0801 H 0 0 0 0 0 0 -1.9610 6.2813 5.1364 H 0 0 0 0 0 0 -2.9237 3.4052 3.6718 H 0 0 0 0 0 0 -2.9003 4.5646 0.9447 H 0 0 0 0 0 0 -3.7769 3.1533 1.4979 H 0 0 0 0 0 0 -1.4659 3.0023 -1.0961 H 0 0 0 0 0 0 -2.9058 2.1157 -0.5934 H 0 0 0 0 0 0 -0.1700 1.0237 -0.9450 H 0 0 0 0 0 0 -1.7169 0.1811 -0.8564 H 0 0 0 0 0 0 -1.0693 -0.3870 1.3459 H 0 0 0 0 0 0 0.1986 0.8434 1.3399 H 0 0 0 0 0 0 -3.4784 2.8176 10.5398 H 0 0 0 0 0 0 -2.6552 3.7571 11.7307 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00420141 > 14_S_19_13_16_15 > -162.6 > 7.303e-05 > 1 > 14_S_19_13_16_15 > 14_S_19_13_16_15 > ZINC00420141-143 $$$$ ZINC00420169 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.8649 0.0440 -5.4969 C 0 0 0 0 0 0 -2.3383 0.4285 -4.2259 C 0 0 0 0 0 0 -2.5851 1.7876 -3.9569 C 0 0 0 0 0 0 -2.3509 2.7661 -4.9417 C 0 0 0 0 0 0 -1.8798 2.3794 -6.2135 C 0 0 0 0 0 0 -1.6457 1.0125 -6.5035 C 0 0 0 0 0 0 -1.1240 0.5820 -7.8450 C 0 0 0 0 0 0 -0.3705 -0.3843 -7.9556 O 0 0 0 0 0 0 -1.5810 1.2728 -8.8980 N 0 0 0 0 0 0 -1.1743 0.9492 -10.1918 N 0 0 0 0 0 0 -3.1519 2.2746 -2.3291 S 0 0 0 0 0 0 -4.4756 1.6834 -2.0956 O 0 0 0 0 0 0 -2.9249 3.7176 -2.1648 O 0 0 0 0 0 0 -2.0614 1.4669 -1.2891 N 0 0 1 0 0 0 -0.6878 1.9506 -1.2160 C 0 0 0 0 0 0 0.0018 1.2626 -0.0357 C 0 0 1 0 0 0 0.0643 0.1851 -0.2036 H 0 0 0 0 0 0 1.3798 1.8192 0.3146 C 0 0 0 0 0 0 1.4948 1.5801 1.8152 C 0 0 0 0 0 0 0.0895 1.1460 2.2412 C 0 0 0 0 0 0 -0.7435 1.5008 1.1474 O 0 0 0 0 0 0 -1.6691 -0.9999 -5.7021 H 0 0 0 0 0 0 -2.5120 -0.3059 -3.4524 H 0 0 0 0 0 0 -2.5288 3.8070 -4.7114 H 0 0 0 0 0 0 -1.6867 3.1430 -6.9533 H 0 0 0 0 0 0 -2.2349 2.0301 -8.7664 H 0 0 0 0 0 0 -0.2717 0.4768 -10.1223 H 0 0 0 0 0 0 -1.8285 0.2750 -10.5857 H 0 0 0 0 0 0 -2.4540 1.4378 -0.3469 H 0 0 0 0 0 0 -0.6950 3.0318 -1.0672 H 0 0 0 0 0 0 -0.1695 1.7485 -2.1537 H 0 0 0 0 0 0 2.1772 1.3411 -0.2551 H 0 0 0 0 0 0 1.4204 2.8907 0.1145 H 0 0 0 0 0 0 2.2287 0.8092 2.0525 H 0 0 0 0 0 0 1.7944 2.4959 2.3260 H 0 0 0 0 0 0 0.0482 0.0655 2.3881 H 0 0 0 0 0 0 -0.2388 1.6268 3.1632 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00420169 > 16_R_21_15_18_17 > 1.83608 > 0.000165441 > 1 > 14_R_11_15_29 > 16_R_21_15_18_17 > 14_R_11_15_29 > 16_R_21_15_18_17 > ZINC00420169-144 $$$$ ZINC00420170 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.4511 1.7021 -0.8576 C 0 0 0 0 0 0 -0.5990 0.8880 -0.3857 C 0 0 0 0 0 0 -0.3563 -0.4687 -0.0989 C 0 0 0 0 0 0 0.9294 -1.0169 -0.2672 C 0 0 0 0 0 0 1.9776 -0.2019 -0.7404 C 0 0 0 0 0 0 1.7490 1.1625 -1.0321 C 0 0 0 0 0 0 2.8706 2.0025 -1.5714 C 0 0 0 0 0 0 3.7354 1.5170 -2.2996 O 0 0 0 0 0 0 2.8932 3.2780 -1.1626 N 0 0 0 0 0 0 3.8974 4.1447 -1.5919 N 0 0 0 0 0 0 -1.7062 -1.5061 0.4610 S 0 0 0 0 0 0 -1.1551 -2.7410 1.0382 O 0 0 0 0 0 0 -2.6518 -0.6712 1.2142 O 0 0 0 0 0 0 -2.4896 -1.9369 -0.9990 N 0 0 2 0 0 0 -1.7863 -2.8060 -1.9383 C 0 0 0 0 0 0 -1.6812 -2.0876 -3.2890 C 0 0 2 0 0 0 -2.6662 -2.0246 -3.7550 H 0 0 0 0 0 0 -0.6983 -2.7233 -4.2712 C 0 0 0 0 0 0 -0.2420 -1.5240 -5.0730 C 0 0 0 0 0 0 -0.1649 -0.4490 -3.9956 C 0 0 0 0 0 0 -1.2248 -0.7496 -3.0918 O 0 0 0 0 0 0 0.2426 2.7336 -1.1027 H 0 0 0 0 0 0 -1.5944 1.2881 -0.2563 H 0 0 0 0 0 0 1.1003 -2.0599 -0.0429 H 0 0 0 0 0 0 2.9620 -0.6259 -0.8858 H 0 0 0 0 0 0 2.1868 3.6232 -0.5297 H 0 0 0 0 0 0 4.6612 4.1271 -0.9182 H 0 0 0 0 0 0 4.2692 3.7761 -2.4686 H 0 0 0 0 0 0 -2.8017 -1.0860 -1.4654 H 0 0 0 0 0 0 -0.7953 -3.0448 -1.5508 H 0 0 0 0 0 0 -2.3240 -3.7496 -2.0349 H 0 0 0 0 0 0 0.1525 -3.1571 -3.7436 H 0 0 0 0 0 0 -1.1533 -3.5027 -4.8831 H 0 0 0 0 0 0 0.7080 -1.6819 -5.5846 H 0 0 0 0 0 0 -0.9937 -1.2572 -5.8172 H 0 0 0 0 0 0 0.7831 -0.5164 -3.4604 H 0 0 0 0 0 0 -0.2539 0.5602 -4.3984 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00420170 > 16_S_21_15_18_17 > -1.43155 > 7.34089e-05 > 1 > 14_S_11_15_29 > 16_S_21_15_18_17 > 14_S_11_15_29 > 16_S_21_15_18_17 > ZINC00420170-145 $$$$ ZINC00429086 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -10.1994 0.7912 -7.4791 C 0 0 0 0 0 0 -9.5442 1.6721 -6.5782 O 0 0 0 0 0 0 -8.9361 1.1310 -5.4664 C 0 0 0 0 0 0 -8.9361 -0.2489 -5.1515 C 0 0 0 0 0 0 -8.2888 -0.7144 -3.9924 C 0 0 0 0 0 0 -7.6266 0.1925 -3.1344 C 0 0 0 0 0 0 -7.6250 1.5724 -3.4304 C 0 0 0 0 0 0 -8.2813 2.0281 -4.5998 C 0 0 0 0 0 0 -6.9664 2.3992 -2.5416 O 0 0 0 0 0 0 -6.8972 3.7869 -2.8311 C 0 0 0 0 0 0 -6.9602 -0.1850 -1.9418 N 0 0 0 0 0 0 -6.4911 -1.3809 -1.5459 C 0 0 0 0 0 0 -6.6795 -2.4358 -2.1482 O 0 0 0 0 0 0 -5.7028 -1.4085 -0.2323 C 0 0 0 0 0 0 -4.7731 -0.2941 -0.1406 N 0 0 0 0 0 0 -5.0254 1.0219 0.2007 C 0 0 0 0 0 0 -3.8101 1.6410 0.0356 C 0 0 0 0 0 0 -2.8840 0.6729 -0.3708 N 0 0 0 0 0 0 -3.4741 -0.4761 -0.4769 N 0 0 0 0 0 0 -3.4556 3.0825 0.2218 C 0 0 0 0 0 0 -4.2504 3.9603 0.5455 O 0 0 0 0 0 0 -2.1737 3.3473 0.0004 N 0 0 0 0 0 0 -6.2985 1.4525 0.5770 N 0 0 0 0 0 0 -9.5045 0.0652 -7.9035 H 0 0 0 0 0 0 -11.0222 0.2643 -6.9940 H 0 0 0 0 0 0 -10.6184 1.3668 -8.3043 H 0 0 0 0 0 0 -9.4272 -0.9750 -5.7806 H 0 0 0 0 0 0 -8.3178 -1.7719 -3.7787 H 0 0 0 0 0 0 -8.2991 3.0745 -4.8604 H 0 0 0 0 0 0 -6.3891 3.9721 -3.7783 H 0 0 0 0 0 0 -7.8897 4.2386 -2.8573 H 0 0 0 0 0 0 -6.3273 4.2872 -2.0477 H 0 0 0 0 0 0 -6.6949 0.6036 -1.3554 H 0 0 0 0 0 0 -5.1518 -2.3466 -0.1532 H 0 0 0 0 0 0 -6.3924 -1.3686 0.6101 H 0 0 0 0 0 0 -1.5940 2.5645 -0.2682 H 0 0 0 0 0 0 -1.8290 4.2859 0.0973 H 0 0 0 0 0 0 -6.4207 2.4312 0.8206 H 0 0 0 0 0 0 -7.0892 0.8762 0.8301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00429086 > -5.13992 > 9.70247e-05 > 1 > ZINC00429086-146 $$$$ ZINC00433757 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.4936 1.3636 0.7931 C 0 0 0 0 0 0 -3.3415 1.9728 0.2398 C 0 0 0 0 0 0 -3.4291 3.2882 -0.2802 C 0 0 0 0 0 0 -4.6614 3.9639 -0.2682 C 0 0 0 0 0 0 -5.7992 3.3459 0.2687 C 0 0 0 0 0 0 -5.7233 2.0510 0.8041 C 0 0 0 0 0 0 -6.8572 1.4946 1.3256 O 0 0 0 0 0 0 -6.9939 3.9954 0.2845 O 0 0 0 0 0 0 -4.7922 5.2211 -0.7652 O 0 0 0 0 0 0 -2.0370 1.2339 0.2555 C 0 0 0 0 0 0 -1.8059 0.3725 1.1005 O 0 0 0 0 0 0 -1.1887 1.5211 -0.7392 N 0 0 0 0 0 0 0.0539 0.8496 -0.8372 N 0 0 0 0 0 0 1.2368 1.4359 -0.6237 C 0 0 0 0 0 0 2.2817 0.8047 -0.6899 O 0 0 0 0 0 0 1.1761 2.7461 -0.3480 N 0 0 0 0 0 0 2.3252 3.6054 -0.0888 C 0 0 0 0 0 0 2.6713 3.6008 1.4141 C 0 0 0 0 0 0 3.8305 4.5604 1.7265 C 0 0 0 0 0 0 3.5257 5.9847 1.2363 C 0 0 0 0 0 0 3.1866 5.9916 -0.2626 C 0 0 0 0 0 0 2.0241 5.0362 -0.5760 C 0 0 0 0 0 0 -4.4194 0.3676 1.2075 H 0 0 0 0 0 0 -2.5650 3.7959 -0.6819 H 0 0 0 0 0 0 -6.7133 0.6376 1.7000 H 0 0 0 0 0 0 -7.5994 3.3885 0.6965 H 0 0 0 0 0 0 -5.7048 5.4582 -0.6356 H 0 0 0 0 0 0 -1.3636 2.1513 -1.5077 H 0 0 0 0 0 0 -0.0493 -0.1520 -0.9189 H 0 0 0 0 0 0 0.2636 3.1548 -0.2592 H 0 0 0 0 0 0 3.1864 3.2290 -0.6467 H 0 0 0 0 0 0 1.7975 3.8868 2.0013 H 0 0 0 0 0 0 2.9398 2.5919 1.7321 H 0 0 0 0 0 0 4.7419 4.1960 1.2501 H 0 0 0 0 0 0 4.0271 4.5687 2.7991 H 0 0 0 0 0 0 4.3804 6.6347 1.4279 H 0 0 0 0 0 0 2.6913 6.3981 1.8046 H 0 0 0 0 0 0 4.0659 5.6976 -0.8377 H 0 0 0 0 0 0 2.9341 7.0033 -0.5824 H 0 0 0 0 0 0 1.8353 5.0345 -1.6506 H 0 0 0 0 0 0 1.1164 5.4114 -0.1010 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 10 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 26 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 28 1 0 0 0 13 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 1 0 0 0 16 30 1 0 0 0 17 22 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00433757 > -63.0129 > 9.60517e-05 > 1 > ZINC00433757-147 $$$$ ZINC00445894 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.8036 -3.0359 1.6725 C 0 0 0 0 0 0 -1.5084 -2.3824 2.2001 C 0 0 0 0 0 0 -0.2834 -3.0326 1.6255 C 0 0 0 0 0 0 0.5434 -2.1029 1.1647 N 0 3 0 0 0 0 -0.0534 -0.7019 1.3129 C 0 0 1 0 0 0 -1.4593 -1.0178 1.6610 N 0 0 2 0 0 0 -2.0692 -0.0419 2.5735 O 0 0 0 0 0 0 0.6517 0.1202 2.4607 C 0 0 0 0 0 0 2.1882 0.2901 2.4380 C 0 0 0 0 0 0 2.7084 1.3505 1.4625 C 0 0 0 0 0 0 2.3199 1.0850 0.0046 C 0 0 0 0 0 0 0.8158 1.2696 -0.2544 C 0 0 0 0 0 0 0.0129 -0.0012 -0.0735 C 0 0 0 0 0 0 -0.5840 -0.3867 -1.1599 N 0 0 0 0 0 0 -1.4465 -1.4409 -1.1868 N 0 0 0 0 0 0 -1.9020 -2.0632 -2.2769 C 0 0 0 0 0 0 -2.7941 -2.8933 -2.2353 O 0 0 0 0 0 0 -1.3094 -1.7046 -3.3992 N 0 0 0 0 0 0 1.7195 -2.2253 0.7300 O 0 5 0 0 0 0 -0.0596 -4.4625 1.5581 C 0 0 0 0 0 0 0.8441 -5.1139 0.7663 C 0 0 0 0 0 0 0.6710 -6.4965 1.0557 C 0 0 0 0 0 0 -0.3185 -6.5717 1.9979 C 0 0 0 0 0 0 -0.7796 -5.3303 2.3212 O 0 0 0 0 0 0 -1.4526 -2.4751 3.7482 C 0 0 0 0 0 0 -2.9348 -4.0472 2.0574 H 0 0 0 0 0 0 -3.6818 -2.4689 1.9821 H 0 0 0 0 0 0 -2.8267 -3.1057 0.5848 H 0 0 0 0 0 0 -2.7706 0.3302 2.0526 H 0 0 0 0 0 0 0.2032 1.1100 2.5418 H 0 0 0 0 0 0 0.4354 -0.3563 3.4112 H 0 0 0 0 0 0 2.5096 0.5855 3.4373 H 0 0 0 0 0 0 2.6916 -0.6596 2.2602 H 0 0 0 0 0 0 2.3658 2.3404 1.7667 H 0 0 0 0 0 0 3.7968 1.3782 1.5340 H 0 0 0 0 0 0 2.6602 0.0964 -0.3141 H 0 0 0 0 0 0 2.8644 1.7957 -0.6180 H 0 0 0 0 0 0 0.7026 1.6325 -1.2778 H 0 0 0 0 0 0 0.4078 2.0653 0.3685 H 0 0 0 0 0 0 -1.8658 -1.7004 -0.3083 H 0 0 0 0 0 0 -0.5610 -1.0347 -3.3290 H 0 0 0 0 0 0 -1.5820 -2.1469 -4.2588 H 0 0 0 0 0 0 1.5432 -4.6535 0.0788 H 0 0 0 0 0 0 1.2090 -7.3305 0.6292 H 0 0 0 0 0 0 -0.7907 -7.3903 2.5218 H 0 0 0 0 0 0 -0.5344 -2.0793 4.1758 H 0 0 0 0 0 0 -2.2892 -1.9593 4.2196 H 0 0 0 0 0 0 -1.5159 -3.5133 4.0758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 25 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 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M CHG 2 4 1 19 -1 M END > ZINC00445894 > 5_S_4_6_13_8 > 6_R_7_5_2 > 45.3681 > 0.00012588 > 1 > 5_S_4_6_13_8 > 6_R_7_5_2 > 5_S_4_6_13_8 > 6_R_7_5_2 > ZINC00445894-148 $$$$ ZINC00449680 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.3322 0.5448 -0.3344 C 0 0 0 0 0 0 -4.5759 1.2060 -0.3424 C 0 0 0 0 0 0 -4.6403 2.6153 -0.4613 C 0 0 0 0 0 0 -3.4375 3.3378 -0.5725 C 0 0 0 0 0 0 -2.1952 2.6759 -0.5648 C 0 0 0 0 0 0 -2.1259 1.2723 -0.4486 C 0 0 0 0 0 0 -0.7920 0.6442 -0.4169 C 0 0 0 0 0 0 -0.4153 -0.5060 0.1856 C 0 0 0 0 0 0 -1.2833 -1.2994 0.9949 C 0 0 0 0 0 0 -1.9943 -1.9674 1.6200 N 0 0 0 0 0 0 0.9726 -0.9469 0.0715 C 0 0 0 0 0 0 1.9162 -0.1541 0.0725 O 0 0 0 0 0 0 1.1834 -2.2874 0.0388 N 0 0 0 0 0 0 0.2950 -3.2728 -0.6020 C 0 0 0 0 0 0 0.9756 -3.8554 -1.8543 C 0 0 0 0 0 0 2.2456 -4.3949 -1.5149 O 0 0 0 0 0 0 3.1241 -3.4201 -0.9678 C 0 0 0 0 0 0 2.5066 -2.8594 0.3216 C 0 0 0 0 0 0 -5.8100 3.3421 -0.4768 O 0 0 0 0 0 0 -7.0440 2.6311 -0.3692 C 0 0 0 0 0 0 -8.2066 3.6255 -0.4085 C 0 0 0 0 0 0 -9.3696 3.2444 -0.3623 O 0 0 0 0 0 0 -7.9069 4.9162 -0.4946 N 0 0 0 0 0 0 -3.3358 -0.5315 -0.2602 H 0 0 0 0 0 0 -5.4670 0.6030 -0.2563 H 0 0 0 0 0 0 -3.4673 4.4137 -0.6615 H 0 0 0 0 0 0 -1.2894 3.2601 -0.6430 H 0 0 0 0 0 0 -0.0360 1.1843 -0.9720 H 0 0 0 0 0 0 0.0772 -4.0699 0.1106 H 0 0 0 0 0 0 -0.6659 -2.8629 -0.9109 H 0 0 0 0 0 0 1.0902 -3.0912 -2.6251 H 0 0 0 0 0 0 0.3602 -4.6470 -2.2828 H 0 0 0 0 0 0 3.3118 -2.6252 -1.6919 H 0 0 0 0 0 0 4.0842 -3.8900 -0.7531 H 0 0 0 0 0 0 3.1886 -2.1396 0.7782 H 0 0 0 0 0 0 2.3920 -3.6613 1.0520 H 0 0 0 0 0 0 -7.1597 1.9278 -1.1953 H 0 0 0 0 0 0 -7.0921 2.0772 0.5696 H 0 0 0 0 0 0 -6.9301 5.1674 -0.5309 H 0 0 0 0 0 0 -8.6491 5.5948 -0.5216 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 19 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 28 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 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 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00449680 > -4.76219 > 8.06208e-05 > 1 > ZINC00449680-149 $$$$ ZINC00454623 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -6.9119 -3.8233 -2.2612 C 0 0 0 0 0 0 -7.1273 -2.6506 -1.3006 C 0 0 0 0 0 0 -5.8690 -2.1737 -0.8609 O 0 0 0 0 0 0 -5.8154 -1.1303 -0.0087 C 0 0 0 0 0 0 -6.8196 -0.5644 0.4304 O 0 0 0 0 0 0 -4.4219 -0.7396 0.3488 C 0 0 0 0 0 0 -4.2099 0.3601 1.2115 C 0 0 0 0 0 0 -2.9040 0.7587 1.5601 C 0 0 0 0 0 0 -1.7890 0.0636 1.0499 C 0 0 0 0 0 0 -1.9930 -1.0384 0.1946 C 0 0 0 0 0 0 -3.2976 -1.4362 -0.1570 C 0 0 0 0 0 0 -0.3752 0.4791 1.4426 C 0 0 0 0 0 0 0.5799 0.6650 0.3582 N 0 0 0 0 0 0 0.4151 1.1416 -0.8780 C 0 0 0 0 0 0 -0.6377 1.6229 -1.2960 O 0 0 0 0 0 0 1.6324 1.0455 -1.8009 C 0 0 0 0 0 0 2.8421 1.8932 -1.3347 C 0 0 0 0 0 0 3.6403 1.2758 -0.1822 C 0 0 0 0 0 0 4.6819 1.8737 0.1504 O 0 0 0 0 0 0 -6.3284 -3.5147 -3.1290 H 0 0 0 0 0 0 -6.3786 -4.6377 -1.7704 H 0 0 0 0 0 0 -7.8649 -4.2128 -2.6187 H 0 0 0 0 0 0 -7.7226 -2.9689 -0.4435 H 0 0 0 0 0 0 -7.6725 -1.8488 -1.8009 H 0 0 0 0 0 0 -5.0522 0.9107 1.6054 H 0 0 0 0 0 0 -2.7597 1.6068 2.2131 H 0 0 0 0 0 0 -1.1394 -1.5690 -0.2027 H 0 0 0 0 0 0 -3.4176 -2.2770 -0.8239 H 0 0 0 0 0 0 0.0310 -0.2745 2.1173 H 0 0 0 0 0 0 -0.4099 1.4104 2.0081 H 0 0 0 0 0 0 1.5604 0.3845 0.5363 H 0 0 0 0 0 0 1.9179 -0.0021 -1.9037 H 0 0 0 0 0 0 1.3304 1.3747 -2.7943 H 0 0 0 0 0 0 3.5311 2.0320 -2.1665 H 0 0 0 0 0 0 2.5175 2.8882 -1.0307 H 0 0 0 0 0 0 3.1986 0.2387 0.3649 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC00454623 > -58.6969 > 0.00011044 > 1 > ZINC00454623-150 $$$$ ZINC00461041 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.1997 10.3418 1.2063 C 0 0 0 0 0 0 -2.5108 9.6178 0.1973 O 0 0 0 0 0 0 -2.5640 8.2381 0.2067 C 0 0 0 0 0 0 -3.2080 7.5063 1.2382 C 0 0 0 0 0 0 -3.2169 6.0992 1.2292 C 0 0 0 0 0 0 -2.5930 5.3898 0.1825 C 0 0 0 0 0 0 -1.9305 6.1108 -0.8308 C 0 0 0 0 0 0 -1.9215 7.5243 -0.8419 C 0 0 0 0 0 0 -1.2340 8.2186 -1.9495 N 0 3 0 0 0 0 -0.2065 7.7085 -2.3867 O 0 0 0 0 0 0 -1.7374 9.2363 -2.4143 O 0 5 0 0 0 0 -2.5516 3.8865 0.1759 C 0 0 0 0 0 0 -1.4523 3.3396 0.1033 O 0 0 0 0 0 0 -3.7181 3.1953 0.2704 N 0 0 0 0 0 0 -3.7240 1.7367 0.4789 C 0 0 0 0 0 0 -4.4151 1.0087 -0.6873 C 0 0 0 0 0 0 -5.8423 1.5370 -0.9108 C 0 0 0 0 0 0 -5.7994 3.0654 -1.0884 C 0 0 0 0 0 0 -5.0659 3.7631 0.0727 C 0 0 0 0 0 0 -6.4872 0.8617 -2.1274 C 0 0 0 0 0 0 -6.0461 1.0355 -3.2558 O 0 0 0 0 0 0 -7.5420 0.0839 -1.9233 N 0 0 0 0 0 0 -3.0860 11.4098 1.0204 H 0 0 0 0 0 0 -4.2676 10.1194 1.2004 H 0 0 0 0 0 0 -2.7898 10.1356 2.1958 H 0 0 0 0 0 0 -3.6958 8.0024 2.0630 H 0 0 0 0 0 0 -3.6984 5.5634 2.0352 H 0 0 0 0 0 0 -1.4236 5.5718 -1.6198 H 0 0 0 0 0 0 -2.7214 1.3262 0.6126 H 0 0 0 0 0 0 -4.2498 1.5265 1.4108 H 0 0 0 0 0 0 -4.4388 -0.0641 -0.4910 H 0 0 0 0 0 0 -3.8218 1.1377 -1.5951 H 0 0 0 0 0 0 -6.4367 1.3114 -0.0245 H 0 0 0 0 0 0 -6.8132 3.4589 -1.1754 H 0 0 0 0 0 0 -5.2986 3.3143 -2.0264 H 0 0 0 0 0 0 -5.6306 3.6443 0.9981 H 0 0 0 0 0 0 -5.0598 4.8303 -0.1432 H 0 0 0 0 0 0 -7.9072 -0.0673 -0.9982 H 0 0 0 0 0 0 -7.9545 -0.3547 -2.7317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC00461041 > 24.2045 > 0.000107342 > 1 > ZINC00461041-151 $$$$ ZINC00469715 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.0230 -4.0862 -2.5619 C 0 0 0 0 0 0 2.3681 -2.7023 -2.4507 C 0 0 0 0 0 0 2.0971 -2.0738 -3.8236 C 0 0 0 0 0 0 1.1104 -2.8001 -1.7058 N 0 0 2 0 0 0 1.0891 -2.3995 -0.0360 S 0 0 0 0 0 0 2.2826 -3.0065 0.5704 O 0 0 0 0 0 0 -0.2577 -2.7213 0.4529 O 0 0 0 0 0 0 1.2911 -0.6199 -0.0545 C 0 0 0 0 0 0 0.4302 0.1631 -0.8442 C 0 0 0 0 0 0 0.5989 1.5613 -0.8818 C 0 0 0 0 0 0 1.6245 2.1844 -0.1397 C 0 0 0 0 0 0 2.4894 1.3817 0.6489 C 0 0 0 0 0 0 2.3230 -0.0177 0.6887 C 0 0 0 0 0 0 1.7148 3.5549 -0.2370 O 0 0 0 0 0 0 2.7498 4.2150 0.4932 C 0 0 0 0 0 0 2.6669 5.7221 0.2410 C 0 0 0 0 0 0 3.4848 6.4921 0.7285 O 0 0 0 0 0 0 1.6758 6.1633 -0.5247 N 0 0 0 0 0 0 2.3918 -4.7908 -3.1043 H 0 0 0 0 0 0 3.9764 -4.0254 -3.0879 H 0 0 0 0 0 0 3.2253 -4.5080 -1.5762 H 0 0 0 0 0 0 3.0472 -2.0435 -1.9056 H 0 0 0 0 0 0 1.6521 -1.0832 -3.7216 H 0 0 0 0 0 0 3.0210 -1.9593 -4.3916 H 0 0 0 0 0 0 1.4166 -2.6846 -4.4179 H 0 0 0 0 0 0 0.6442 -3.6969 -1.8304 H 0 0 0 0 0 0 -0.3518 -0.3187 -1.4129 H 0 0 0 0 0 0 -0.0651 2.1616 -1.4864 H 0 0 0 0 0 0 3.2891 1.8113 1.2331 H 0 0 0 0 0 0 2.9808 -0.6332 1.2853 H 0 0 0 0 0 0 2.6436 4.0365 1.5643 H 0 0 0 0 0 0 3.7328 3.8628 0.1768 H 0 0 0 0 0 0 1.0335 5.4814 -0.8999 H 0 0 0 0 0 0 1.5951 7.1496 -0.7066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00469715 > -30.3582 > 8.18066e-05 > 1 > 4_R_5_2_26 > 4_R_5_2_26 > ZINC00469715-152 $$$$ ZINC00472309 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -3.2285 2.8905 -2.4925 C 0 0 0 0 0 0 -1.8273 3.4125 -2.8551 C 0 0 0 0 0 0 -1.9003 4.8760 -3.3116 C 0 0 0 0 0 0 -0.8387 3.2584 -1.6865 C 0 0 0 0 0 0 -0.6351 1.8469 -1.3694 N 0 0 1 0 0 0 0.3481 1.4233 -0.0321 S 0 0 0 0 0 0 0.4392 -0.0429 -0.0298 O 0 0 0 0 0 0 1.5516 2.2653 -0.0907 O 0 0 0 0 0 0 -0.6571 1.9270 1.3621 C 0 0 0 0 0 0 -0.4025 3.1541 2.0044 C 0 0 0 0 0 0 -1.2076 3.5522 3.0903 C 0 0 0 0 0 0 -2.2623 2.7233 3.5302 C 0 0 0 0 0 0 -2.5083 1.4926 2.8837 C 0 0 0 0 0 0 -1.7048 1.0930 1.7972 C 0 0 0 0 0 0 -3.1214 3.1479 4.7066 C 0 0 0 0 0 0 -2.5458 2.6545 6.0458 C 0 0 0 0 0 0 -3.3907 3.0703 7.2509 C 0 0 0 0 0 0 -4.4351 3.6964 7.1207 O 0 0 0 0 0 0 -2.9521 2.7276 8.4554 N 0 0 0 0 0 0 -3.6387 3.4174 -1.6303 H 0 0 0 0 0 0 -3.9224 3.0257 -3.3228 H 0 0 0 0 0 0 -3.2162 1.8262 -2.2585 H 0 0 0 0 0 0 -1.4533 2.8283 -3.6982 H 0 0 0 0 0 0 -0.9185 5.2430 -3.6134 H 0 0 0 0 0 0 -2.5665 4.9898 -4.1673 H 0 0 0 0 0 0 -2.2670 5.5249 -2.5156 H 0 0 0 0 0 0 -1.2020 3.7860 -0.8036 H 0 0 0 0 0 0 0.1287 3.6963 -1.9403 H 0 0 0 0 0 0 -1.4791 1.2803 -1.3975 H 0 0 0 0 0 0 0.4080 3.7802 1.6599 H 0 0 0 0 0 0 -1.0111 4.4931 3.5848 H 0 0 0 0 0 0 -3.3100 0.8508 3.2211 H 0 0 0 0 0 0 -1.8793 0.1506 1.2984 H 0 0 0 0 0 0 -3.2098 4.2357 4.7137 H 0 0 0 0 0 0 -4.1342 2.7652 4.5689 H 0 0 0 0 0 0 -2.4696 1.5669 6.0325 H 0 0 0 0 0 0 -1.5361 3.0453 6.1751 H 0 0 0 0 0 0 -2.0947 2.2125 8.5708 H 0 0 0 0 0 0 -3.5105 3.0026 9.2485 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 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00472309 > -43.462 > 7.74713e-05 > 1 > 5_S_6_4_29 > 5_S_6_4_29 > ZINC00472309-153 $$$$ ZINC00479501 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.1887 1.8260 0.5643 C 0 0 0 0 0 0 -0.5558 1.9543 1.8133 N 0 0 0 0 0 0 -1.9117 1.9929 1.7802 C 0 0 0 0 0 0 -2.6344 2.7761 2.7088 C 0 0 0 0 0 0 -4.0405 2.8426 2.6597 C 0 0 0 0 0 0 -4.7565 2.1406 1.6688 C 0 0 0 0 0 0 -4.0447 1.3308 0.7563 C 0 0 0 0 0 0 -2.6383 1.2672 0.8052 C 0 0 0 0 0 0 -6.2605 2.1972 1.6530 C 0 0 0 0 0 0 -6.8634 1.9454 2.6959 O 0 0 0 0 0 0 -6.8949 2.5064 0.4909 N 0 0 0 0 0 0 -6.2555 3.1009 -0.6991 C 0 0 0 0 0 0 -6.8960 4.4544 -1.0609 C 0 0 0 0 0 0 -8.4228 4.3475 -1.2231 C 0 0 0 0 0 0 -9.0256 3.7092 0.0395 C 0 0 0 0 0 0 -8.3555 2.3615 0.3595 C 0 0 0 0 0 0 -9.0454 5.7241 -1.4866 C 0 0 0 0 0 0 -8.8575 6.6617 -0.7225 O 0 0 0 0 0 0 -9.7932 5.8725 -2.5720 N 0 0 0 0 0 0 0.4111 1.8428 3.2604 S 0 0 0 0 0 0 1.5880 1.0377 2.9079 O 0 0 0 0 0 0 -0.4810 1.4485 4.3573 O 0 0 0 0 0 0 0.9422 3.5616 3.5160 C 0 0 0 0 0 0 0.3420 0.7728 0.3267 H 0 0 0 0 0 0 -0.3234 2.3075 -0.2692 H 0 0 0 0 0 0 1.1715 2.2901 0.6513 H 0 0 0 0 0 0 -2.1203 3.3289 3.4796 H 0 0 0 0 0 0 -4.5750 3.4334 3.3906 H 0 0 0 0 0 0 -4.5779 0.7505 0.0172 H 0 0 0 0 0 0 -2.1265 0.6343 0.0957 H 0 0 0 0 0 0 -5.1874 3.2732 -0.5754 H 0 0 0 0 0 0 -6.3564 2.4030 -1.5310 H 0 0 0 0 0 0 -6.4499 4.8415 -1.9779 H 0 0 0 0 0 0 -6.6575 5.1799 -0.2803 H 0 0 0 0 0 0 -8.6319 3.6965 -2.0729 H 0 0 0 0 0 0 -10.0994 3.5666 -0.0882 H 0 0 0 0 0 0 -8.9079 4.3820 0.8917 H 0 0 0 0 0 0 -8.5569 1.6481 -0.4402 H 0 0 0 0 0 0 -8.8186 1.9353 1.2514 H 0 0 0 0 0 0 -9.9563 5.1043 -3.2008 H 0 0 0 0 0 0 -10.1986 6.7812 -2.7322 H 0 0 0 0 0 0 1.5181 3.8878 2.6544 H 0 0 0 0 0 0 0.0670 4.1904 3.6528 H 0 0 0 0 0 0 1.5621 3.5914 4.4094 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 20 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00479501 > -40.3769 > 8.83423e-05 > 1 > ZINC00479501-154 $$$$ ZINC00479881 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -2.6805 2.4759 -4.6924 C 0 0 0 0 0 0 -2.0450 3.1419 -3.4868 C 0 0 0 0 0 0 -2.0661 2.4888 -2.2360 C 0 0 0 0 0 0 -1.4813 3.1043 -1.1150 C 0 0 0 0 0 0 -0.8781 4.3694 -1.2291 C 0 0 0 0 0 0 -0.8554 5.0223 -2.4773 C 0 0 0 0 0 0 -1.4382 4.4133 -3.6191 C 0 0 0 0 0 0 -1.4543 4.9905 -4.8706 O 0 0 0 0 0 0 -0.8276 6.2629 -5.0377 C 0 0 0 0 0 0 -0.9557 6.7024 -6.4978 C 0 0 0 0 0 0 -0.4309 7.7338 -6.8978 O 0 0 0 0 0 0 -1.6576 5.9245 -7.3135 N 0 0 0 0 0 0 -1.4932 2.2563 0.4627 S 0 0 0 0 0 0 -2.7240 1.4590 0.5481 O 0 0 0 0 0 0 -1.1163 3.2021 1.5228 O 0 0 0 0 0 0 -0.2034 1.1421 0.2926 N 0 0 2 0 0 0 1.1712 1.6365 0.2748 C 0 0 0 0 0 0 2.1534 0.4911 -0.0246 C 0 0 0 0 0 0 1.9350 -0.0979 -1.4292 C 0 0 0 0 0 0 3.6035 0.9661 0.1398 C 0 0 0 0 0 0 -3.4836 3.0994 -5.0861 H 0 0 0 0 0 0 -1.9391 2.3325 -5.4788 H 0 0 0 0 0 0 -3.1009 1.5022 -4.4397 H 0 0 0 0 0 0 -2.5320 1.5208 -2.1195 H 0 0 0 0 0 0 -0.4364 4.8312 -0.3578 H 0 0 0 0 0 0 -0.3852 5.9926 -2.5277 H 0 0 0 0 0 0 -1.3027 7.0156 -4.4068 H 0 0 0 0 0 0 0.2317 6.2104 -4.7816 H 0 0 0 0 0 0 -2.0641 5.0864 -6.9261 H 0 0 0 0 0 0 -1.7613 6.1892 -8.2788 H 0 0 0 0 0 0 -0.4130 0.4395 -0.4121 H 0 0 0 0 0 0 1.2685 2.4297 -0.4675 H 0 0 0 0 0 0 1.3866 2.0857 1.2464 H 0 0 0 0 0 0 1.9873 -0.3017 0.7075 H 0 0 0 0 0 0 2.0558 0.6616 -2.2024 H 0 0 0 0 0 0 2.6514 -0.8943 -1.6341 H 0 0 0 0 0 0 0.9402 -0.5295 -1.5376 H 0 0 0 0 0 0 3.7812 1.3451 1.1469 H 0 0 0 0 0 0 4.3076 0.1506 -0.0289 H 0 0 0 0 0 0 3.8447 1.7646 -0.5627 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 13 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 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 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 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00479881 > -38.4968 > 5.07799e-05 > 1 > 16_S_13_17_31 > 16_S_13_17_31 > ZINC00479881-155 $$$$ ZINC00487960 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.7205 1.6371 0.2529 C 0 0 0 0 0 0 -3.9392 3.0166 0.0901 C 0 0 0 0 0 0 -2.8521 3.8719 -0.1653 C 0 0 0 0 0 0 -1.5441 3.3574 -0.2567 C 0 0 0 0 0 0 -1.3102 1.9636 -0.0848 C 0 0 0 0 0 0 -2.4147 1.1170 0.1640 C 0 0 0 0 0 0 0.0252 1.3313 -0.1561 C 0 0 0 0 0 0 1.1275 1.9959 -0.1301 N 0 0 0 0 0 0 2.2797 1.2767 -0.2306 N 0 0 0 0 0 0 3.5304 1.7512 -0.1483 C 0 0 0 0 0 0 4.5019 1.0263 -0.3192 O 0 0 0 0 0 0 3.6046 3.0515 0.1524 N 0 0 0 0 0 0 4.8361 3.7980 0.1223 C 0 0 2 0 0 0 5.6568 3.1452 0.4379 H 0 0 0 0 0 0 4.6912 5.0199 1.0562 C 0 0 2 0 0 0 3.8146 5.5977 0.7568 H 0 0 0 0 0 0 5.9676 5.8771 0.9280 C 0 0 1 0 0 0 6.8254 5.3385 1.3356 H 0 0 0 0 0 0 6.2124 6.2294 -0.5442 C 0 0 2 0 0 0 5.4008 6.8577 -0.9174 H 0 0 0 0 0 0 6.2646 4.9371 -1.3757 C 0 0 0 0 0 0 5.0444 4.2263 -1.1920 O 0 0 0 0 0 0 7.4301 6.9498 -0.6342 O 0 0 0 0 0 0 5.8333 7.1194 1.5889 O 0 0 0 0 0 0 4.5481 4.5775 2.3909 O 0 0 0 0 0 0 -0.5350 4.2362 -0.5277 O 0 0 0 0 0 0 -4.5547 0.9779 0.4474 H 0 0 0 0 0 0 -4.9391 3.4208 0.1578 H 0 0 0 0 0 0 -3.0215 4.9310 -0.2965 H 0 0 0 0 0 0 -2.2691 0.0545 0.2960 H 0 0 0 0 0 0 0.0541 0.2421 -0.2241 H 0 0 0 0 0 0 2.1849 0.2896 -0.4209 H 0 0 0 0 0 0 2.7413 3.5586 0.2461 H 0 0 0 0 0 0 7.1124 4.3118 -1.0893 H 0 0 0 0 0 0 6.3801 5.1686 -2.4348 H 0 0 0 0 0 0 7.5575 7.2116 -1.5345 H 0 0 0 0 0 0 6.5907 7.6208 1.3145 H 0 0 0 0 0 0 3.8466 3.9459 2.4108 H 0 0 0 0 0 0 0.2913 3.7745 -0.5943 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC00487960 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_23_17_21_20 > -3.82753 > 5.08918e-05 > 1 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_23_17_21_20 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_23_17_21_20 > ZINC00487960-156 $$$$ ZINC00488434 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.8598 3.6110 -3.0970 C 0 0 0 0 0 0 -4.4072 3.9869 -2.8908 C 0 0 0 0 0 0 -3.7303 4.7556 -3.8580 C 0 0 0 0 0 0 -2.3786 5.0991 -3.6664 C 0 0 0 0 0 0 -1.6833 4.6861 -2.5133 C 0 0 0 0 0 0 -2.3688 3.9079 -1.5459 C 0 0 0 0 0 0 -3.7210 3.5621 -1.7359 C 0 0 0 0 0 0 -0.3639 5.0754 -2.4207 O 0 0 0 0 0 0 0.3254 4.8356 -1.2382 C 0 0 2 0 0 0 -0.2805 5.1830 -0.3979 H 0 0 0 0 0 0 1.6732 5.6027 -1.2877 C 0 0 2 0 0 0 2.2563 5.2273 -2.1319 H 0 0 0 0 0 0 2.3870 5.3029 0.0390 C 0 0 1 0 0 0 1.7816 5.6536 0.8777 H 0 0 0 0 0 0 2.6231 3.7960 0.1729 C 0 0 2 0 0 0 3.2740 3.4440 -0.6307 H 0 0 0 0 0 0 1.2530 3.0800 0.0963 C 0 0 1 0 0 0 0.6356 3.3594 0.9529 H 0 0 0 0 0 0 0.6054 3.4684 -1.1124 O 0 0 0 0 0 0 1.3700 1.5527 0.0082 C 0 0 0 0 0 0 0.0689 1.0085 0.0549 O 0 0 0 0 0 0 3.2667 3.6053 1.4243 O 0 0 0 0 0 0 3.6480 5.9342 0.1179 O 0 0 0 0 0 0 1.4975 7.0477 -1.4015 N 0 0 0 0 0 0 1.3703 7.7170 -2.5512 C 0 0 0 0 0 0 1.3289 7.1729 -3.6501 O 0 0 0 0 0 0 1.2942 9.2331 -2.4496 C 0 0 0 0 0 0 -5.9304 2.6676 -3.6388 H 0 0 0 0 0 0 -6.3734 3.4988 -2.1418 H 0 0 0 0 0 0 -6.3821 4.3769 -3.6711 H 0 0 0 0 0 0 -4.2404 5.0841 -4.7519 H 0 0 0 0 0 0 -1.8620 5.6883 -4.4109 H 0 0 0 0 0 0 -1.8787 3.5546 -0.6523 H 0 0 0 0 0 0 -4.2276 2.9652 -0.9913 H 0 0 0 0 0 0 1.9423 1.1562 0.8473 H 0 0 0 0 0 0 1.8729 1.2456 -0.9102 H 0 0 0 0 0 0 -0.4111 1.3755 -0.6773 H 0 0 0 0 0 0 3.4877 2.6901 1.5236 H 0 0 0 0 0 0 4.1013 5.4766 0.8182 H 0 0 0 0 0 0 1.6473 7.5802 -0.5600 H 0 0 0 0 0 0 0.4316 9.5342 -1.8556 H 0 0 0 0 0 0 2.1987 9.6313 -1.9901 H 0 0 0 0 0 0 1.1945 9.6737 -3.4420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00488434 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_15_11_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 4.23336 > 6.49659e-05 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_15_11_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_15_11_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > ZINC00488434-157 $$$$ ZINC00489430 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.9324 2.2014 0.8287 C 0 0 0 0 0 0 2.7031 1.4660 0.2996 C 0 0 0 0 0 0 2.7773 -0.0058 0.2340 C 0 0 0 0 0 0 3.9232 -0.7364 0.6168 C 0 0 0 0 0 0 3.9347 -2.1403 0.5416 C 0 0 0 0 0 0 2.7996 -2.8463 0.0767 C 0 0 0 0 0 0 1.6553 -2.1149 -0.3185 C 0 0 0 0 0 0 1.6412 -0.7008 -0.2332 C 0 0 0 0 0 0 0.5046 -0.0214 -0.6103 O 0 0 0 0 0 0 0.3835 1.3346 -0.5761 C 0 0 0 0 0 0 -0.6595 1.8789 -0.9369 O 0 0 0 0 0 0 1.5701 2.0996 -0.0919 C 0 0 0 0 0 0 1.3744 3.6151 -0.0661 C 0 0 0 0 0 0 0.9031 4.0978 1.3059 C 0 0 0 0 0 0 0.8195 3.3508 2.2821 O 0 0 0 0 0 0 0.6194 5.4049 1.3078 O 0 0 0 0 0 0 0.1564 6.0054 2.5045 C 0 0 0 0 0 0 0.4271 -2.8587 -0.8244 C 0 0 0 0 0 0 2.7417 -4.2219 -0.0096 O 0 0 0 0 0 0 3.8912 -4.9770 0.3750 C 0 0 0 0 0 0 3.5977 -6.4687 0.2019 C 0 0 0 0 0 0 4.4571 -7.3137 0.4197 O 0 0 0 0 0 0 2.3768 -6.8120 -0.1911 N 0 0 0 0 0 0 4.7960 2.0044 0.1930 H 0 0 0 0 0 0 3.8085 3.2806 0.8821 H 0 0 0 0 0 0 4.1613 1.8642 1.8401 H 0 0 0 0 0 0 4.8086 -0.2368 0.9788 H 0 0 0 0 0 0 4.8335 -2.6505 0.8526 H 0 0 0 0 0 0 2.3004 4.1227 -0.3280 H 0 0 0 0 0 0 0.6466 3.9222 -0.8174 H 0 0 0 0 0 0 -0.7733 5.5415 2.8369 H 0 0 0 0 0 0 0.8968 5.9086 3.2997 H 0 0 0 0 0 0 -0.0316 7.0662 2.3402 H 0 0 0 0 0 0 -0.1551 -2.2553 -1.5209 H 0 0 0 0 0 0 0.7045 -3.7702 -1.3531 H 0 0 0 0 0 0 -0.2154 -3.1279 0.0137 H 0 0 0 0 0 0 4.7511 -4.7168 -0.2442 H 0 0 0 0 0 0 4.1447 -4.7938 1.4202 H 0 0 0 0 0 0 1.7130 -6.0701 -0.3554 H 0 0 0 0 0 0 2.1526 -7.7853 -0.3130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00489430 > -34.2398 > 0.000101041 > 1 > ZINC00489430-158 $$$$ ZINC00495625 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.5050 0.9249 1.0141 C 0 0 0 0 0 0 -0.5583 0.5262 -0.1222 C 0 0 0 0 0 0 -0.9475 1.1191 -1.3912 N 0 0 0 0 0 0 -0.3454 0.9212 -2.6099 C 0 0 0 0 0 0 -0.9463 1.5176 -3.6202 N 0 0 0 0 0 0 -0.3388 1.2677 -4.7630 C 0 0 0 0 0 0 0.7359 0.5259 -4.9772 N 0 0 0 0 0 0 1.2266 0.0203 -3.8554 C 0 0 0 0 0 0 0.7337 0.1578 -2.6338 N 0 0 0 0 0 0 2.3214 -0.7890 -4.0470 N 0 0 0 0 0 0 3.5567 -1.2461 -2.9308 S 0 0 0 0 0 0 4.1908 -2.4251 -3.5410 O 0 0 0 0 0 0 4.3395 -0.0288 -2.6659 O 0 0 0 0 0 0 2.7019 -1.7640 -1.4423 C 0 0 0 0 0 0 2.8355 -1.0143 -0.2573 C 0 0 0 0 0 0 2.1633 -1.4289 0.9096 C 0 0 0 0 0 0 1.3571 -2.5855 0.8840 C 0 0 0 0 0 0 1.2283 -3.3340 -0.3045 C 0 0 0 0 0 0 1.9064 -2.9252 -1.4703 C 0 0 0 0 0 0 0.7095 -2.9708 1.9894 N 0 0 0 0 0 0 -0.9231 1.8559 -5.8584 N 0 0 0 0 0 0 -0.4744 1.7724 -7.2388 C 0 0 0 0 0 0 -1.3832 2.5657 -8.1841 C 0 0 0 0 0 0 -1.1908 0.4628 1.9507 H 0 0 0 0 0 0 -1.5143 2.0046 1.1663 H 0 0 0 0 0 0 -2.5263 0.5988 0.8150 H 0 0 0 0 0 0 -0.5389 -0.5595 -0.2308 H 0 0 0 0 0 0 0.4607 0.8373 0.1112 H 0 0 0 0 0 0 -1.7714 1.6974 -1.4235 H 0 0 0 0 0 0 2.6039 -0.8436 -5.0081 H 0 0 0 0 0 0 3.4470 -0.1243 -0.2529 H 0 0 0 0 0 0 2.2661 -0.8460 1.8132 H 0 0 0 0 0 0 0.6126 -4.2210 -0.3346 H 0 0 0 0 0 0 1.8201 -3.4889 -2.3871 H 0 0 0 0 0 0 0.2536 -3.8711 2.0308 H 0 0 0 0 0 0 0.9189 -2.5476 2.8823 H 0 0 0 0 0 0 -1.7351 2.4128 -5.6457 H 0 0 0 0 0 0 0.5494 2.1449 -7.2995 H 0 0 0 0 0 0 -0.4449 0.7233 -7.5369 H 0 0 0 0 0 0 -1.0277 2.4883 -9.2122 H 0 0 0 0 0 0 -2.4067 2.1901 -8.1621 H 0 0 0 0 0 0 -1.4031 3.6244 -7.9233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 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 30 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00495625 > -223.797 > 7.78907e-05 > 1 > ZINC00495625-159 $$$$ ZINC00499359 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.4133 2.4974 -1.3093 C 0 0 0 0 0 0 -1.9815 3.0939 -0.0154 C 0 0 0 0 0 0 -0.9105 3.2499 1.0807 C 0 0 0 0 0 0 -1.3955 3.8136 2.3834 C 0 0 0 0 0 0 -0.7961 4.0600 3.6011 C 0 0 0 0 0 0 -1.8486 4.6527 4.3497 C 0 0 0 0 0 0 -2.9964 4.7564 3.7154 N 0 0 0 0 0 0 -2.7049 4.2363 2.5141 N 0 0 0 0 0 0 -3.4030 4.1826 1.7847 H 0 0 0 0 0 0 -1.7413 5.1474 5.6170 O 0 0 0 0 0 0 -0.4597 5.3382 6.0742 C 0 0 0 0 0 0 0.6356 4.8005 5.4675 C 0 0 0 0 0 0 0.5907 3.8686 4.2237 C 0 0 0 0 0 0 1.7424 4.2258 3.2232 C 0 0 0 0 0 0 2.2888 3.0777 2.3432 C 0 0 0 0 0 0 2.4539 1.8363 3.1073 N 0 0 0 0 0 0 1.2018 1.3898 3.7265 C 0 0 0 0 0 0 0.7454 2.4214 4.7645 C 0 0 0 0 0 0 3.6244 1.1755 3.2885 C 0 0 0 0 0 0 3.7044 0.1390 3.9446 O 0 0 0 0 0 0 4.9059 1.7249 2.6646 C 0 0 0 0 0 0 1.9261 5.0783 6.0228 C 0 0 0 0 0 0 2.9620 5.3242 6.4811 N 0 0 0 0 0 0 -0.4425 6.1241 7.2159 N 0 0 0 0 0 0 -2.1917 2.3979 -2.0666 H 0 0 0 0 0 0 -0.9921 1.5061 -1.1376 H 0 0 0 0 0 0 -0.6270 3.1282 -1.7254 H 0 0 0 0 0 0 -2.4258 4.0643 -0.2416 H 0 0 0 0 0 0 -2.7867 2.4513 0.3441 H 0 0 0 0 0 0 -0.4732 2.2699 1.2561 H 0 0 0 0 0 0 -0.1218 3.8963 0.6965 H 0 0 0 0 0 0 1.4566 5.0792 2.6064 H 0 0 0 0 0 0 2.6221 4.5661 3.7663 H 0 0 0 0 0 0 3.2092 3.4187 1.8719 H 0 0 0 0 0 0 1.6355 2.8610 1.5072 H 0 0 0 0 0 0 1.2997 0.4159 4.2095 H 0 0 0 0 0 0 0.4391 1.2516 2.9640 H 0 0 0 0 0 0 1.4985 2.4066 5.5547 H 0 0 0 0 0 0 -0.1785 2.0931 5.2440 H 0 0 0 0 0 0 5.1196 2.7252 3.0410 H 0 0 0 0 0 0 5.7519 1.0862 2.9195 H 0 0 0 0 0 0 4.8259 1.7548 1.5783 H 0 0 0 0 0 0 0.4015 6.3796 7.7127 H 0 0 0 0 0 0 -1.3042 6.4853 7.6038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 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 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 3 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00499359 > 69.8161 > 0.000110068 > 1 > ZINC00499359-160 $$$$ ZINC00507709 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.2026 3.7796 2.3590 C 0 0 0 0 0 0 -2.0920 4.1765 1.5690 O 0 0 0 0 0 0 -1.0138 3.3221 1.4703 C 0 0 0 0 0 0 -0.9331 2.0813 2.1488 C 0 0 0 0 0 0 0.1978 1.2583 2.0017 C 0 0 0 0 0 0 1.2644 1.6535 1.1666 C 0 0 0 0 0 0 1.1933 2.8960 0.5045 C 0 0 0 0 0 0 0.0583 3.7337 0.6452 C 0 0 0 0 0 0 -0.0719 4.9544 0.0153 O 0 0 0 0 0 0 0.9679 5.3920 -0.8460 C 0 0 0 0 0 0 2.4737 0.8229 0.9981 C 0 0 0 0 0 0 2.5095 -0.4510 0.7923 N 0 0 0 0 0 0 1.3476 -1.1390 0.5874 N 0 0 0 0 0 0 1.2179 -2.4651 0.4426 C 0 0 0 0 0 0 0.1188 -2.9714 0.2632 O 0 0 0 0 0 0 2.3770 -3.1230 0.5002 N 0 0 0 0 0 0 2.6004 -4.5129 0.4461 C 0 0 0 0 0 0 3.9080 -5.0365 0.3324 C 0 0 0 0 0 0 3.8799 -6.3408 0.3506 N 0 0 0 0 0 0 2.5138 -6.6584 0.4677 O 0 0 0 0 0 0 1.7320 -5.4900 0.5278 N 0 0 0 0 0 0 5.0909 -4.2977 0.2122 N 0 0 0 0 0 0 -2.9232 3.6557 3.4061 H 0 0 0 0 0 0 -3.9696 4.5526 2.3129 H 0 0 0 0 0 0 -3.6457 2.8541 1.9890 H 0 0 0 0 0 0 -1.7261 1.7388 2.7953 H 0 0 0 0 0 0 0.2442 0.3256 2.5466 H 0 0 0 0 0 0 2.0227 3.1898 -0.1199 H 0 0 0 0 0 0 1.9069 5.5183 -0.3057 H 0 0 0 0 0 0 1.1159 4.7006 -1.6766 H 0 0 0 0 0 0 0.6992 6.3602 -1.2684 H 0 0 0 0 0 0 3.4290 1.3473 1.0450 H 0 0 0 0 0 0 0.5014 -0.5883 0.5401 H 0 0 0 0 0 0 3.1888 -2.5442 0.6289 H 0 0 0 0 0 0 5.0456 -3.3658 -0.1662 H 0 0 0 0 0 0 5.9186 -4.8227 -0.0273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00507709 > -26.0802 > 7.49501e-05 > 1 > ZINC00507709-161 $$$$ ZINC00507710 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1268 1.3935 0.0697 C 0 0 0 0 0 0 -0.6520 1.6734 1.2230 O 0 0 0 0 0 0 -1.9507 1.2114 1.2705 C 0 0 0 0 0 0 -2.5526 0.4576 0.2333 C 0 0 0 0 0 0 -3.8835 0.0173 0.3485 C 0 0 0 0 0 0 -4.6391 0.3214 1.5011 C 0 0 0 0 0 0 -4.0412 1.0731 2.5339 C 0 0 0 0 0 0 -2.7003 1.5211 2.4286 C 0 0 0 0 0 0 -2.0626 2.2578 3.4058 O 0 0 0 0 0 0 -2.7806 2.5979 4.5820 C 0 0 0 0 0 0 -6.0340 -0.1237 1.6521 C 0 0 0 0 0 0 -6.6242 -0.8518 0.7713 N 0 0 0 0 0 0 -7.9206 -1.1889 1.0231 N 0 0 0 0 0 0 -8.7163 -1.9347 0.2429 C 0 0 0 0 0 0 -9.8686 -2.1793 0.5730 O 0 0 0 0 0 0 -8.1157 -2.3767 -0.8633 N 0 0 0 0 0 0 -8.6696 -3.1175 -1.9252 C 0 0 0 0 0 0 -7.8443 -3.7010 -2.9122 C 0 0 0 0 0 0 -8.5695 -4.2866 -3.8250 N 0 0 0 0 0 0 -9.8958 -4.0817 -3.4005 O 0 0 0 0 0 0 -9.9295 -3.3415 -2.2041 N 0 0 0 0 0 0 -6.4449 -3.6807 -2.9401 N 0 0 0 0 0 0 0.2570 0.3200 -0.0728 H 0 0 0 0 0 0 1.1174 1.8315 0.1915 H 0 0 0 0 0 0 -0.3171 1.8282 -0.8268 H 0 0 0 0 0 0 -2.0128 0.2034 -0.6654 H 0 0 0 0 0 0 -4.3182 -0.5533 -0.4594 H 0 0 0 0 0 0 -4.6293 1.2994 3.4096 H 0 0 0 0 0 0 -2.1345 3.1784 5.2405 H 0 0 0 0 0 0 -3.6533 3.2111 4.3536 H 0 0 0 0 0 0 -3.0939 1.7082 5.1296 H 0 0 0 0 0 0 -6.5685 0.1863 2.5522 H 0 0 0 0 0 0 -8.3269 -0.8355 1.8774 H 0 0 0 0 0 0 -7.1505 -2.1125 -0.9591 H 0 0 0 0 0 0 -5.9575 -3.6130 -2.0616 H 0 0 0 0 0 0 -6.0179 -4.2941 -3.6181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00507710 > -30.7684 > 0.000119377 > 1 > ZINC00507710-162 $$$$ ZINC00516931 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.9002 3.7398 8.3111 C 0 0 0 0 0 0 -3.4645 3.0705 7.0037 C 0 0 0 0 0 0 -3.3219 4.0721 5.8740 C 0 0 0 0 0 0 -2.1098 4.7709 5.7008 C 0 0 0 0 0 0 -1.9773 5.7111 4.6616 C 0 0 0 0 0 0 -3.0549 5.9546 3.7848 C 0 0 0 0 0 0 -4.2653 5.2508 3.9539 C 0 0 0 0 0 0 -4.3999 4.3152 4.9980 C 0 0 0 0 0 0 -2.9034 6.9495 2.6498 C 0 0 0 0 0 0 -2.5214 6.3173 1.3960 N 0 0 1 0 0 0 -1.1787 5.8661 1.3828 N 0 0 0 0 0 0 -0.0770 6.5984 1.2002 C 0 0 0 0 0 0 1.0348 5.8640 1.2806 N 0 0 0 0 0 0 0.5991 4.5598 1.5199 N 0 0 0 0 0 0 -0.7387 4.6136 1.5675 C 0 0 0 0 0 0 -1.8214 3.2540 1.8376 S 0 0 0 0 0 0 -0.6983 2.2267 2.8369 C 0 0 0 0 0 0 -1.4207 1.1162 3.5928 C 0 0 0 0 0 0 -0.8927 0.0277 3.7785 O 0 0 0 0 0 0 -2.6383 1.3735 4.0553 N 0 0 0 0 0 0 -4.8631 4.2383 8.1957 H 0 0 0 0 0 0 -3.9977 3.0062 9.1116 H 0 0 0 0 0 0 -3.1739 4.4875 8.6312 H 0 0 0 0 0 0 -4.1868 2.3037 6.7213 H 0 0 0 0 0 0 -2.5137 2.5549 7.1476 H 0 0 0 0 0 0 -1.2789 4.5919 6.3687 H 0 0 0 0 0 0 -1.0421 6.2386 4.5372 H 0 0 0 0 0 0 -5.0962 5.4288 3.2862 H 0 0 0 0 0 0 -5.3360 3.7909 5.1278 H 0 0 0 0 0 0 -2.1906 7.7301 2.9201 H 0 0 0 0 0 0 -3.8624 7.4484 2.5034 H 0 0 0 0 0 0 -3.0907 5.4955 1.2413 H 0 0 0 0 0 0 -0.0791 7.6638 1.0220 H 0 0 0 0 0 0 -0.1863 2.8514 3.5697 H 0 0 0 0 0 0 0.0679 1.7950 2.1917 H 0 0 0 0 0 0 -3.0395 2.2884 3.8985 H 0 0 0 0 0 0 -3.1331 0.6445 4.5402 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00516931 > -22.7642 > 0.000170874 > 1 > 10_S_11_9_32 > 10_S_11_9_32 > ZINC00516931-163 $$$$ ZINC00517738 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.6955 0.4089 -0.7849 C 0 0 0 0 0 0 3.6539 1.3427 -0.1839 C 0 0 0 0 0 0 3.9872 2.1185 0.7075 O 0 0 0 0 0 0 2.4099 1.2287 -0.6800 N 0 0 0 0 0 0 1.2365 1.9543 -0.3365 C 0 0 0 0 0 0 -0.0043 1.3887 -0.6959 C 0 0 0 0 0 0 -1.2086 2.0575 -0.4061 C 0 0 0 0 0 0 -1.1921 3.3136 0.2412 C 0 0 0 0 0 0 0.0481 3.8869 0.5859 C 0 0 0 0 0 0 1.2531 3.2177 0.3000 C 0 0 0 0 0 0 -2.3163 3.9955 0.5404 N 0 0 0 0 0 0 -3.6524 3.5476 0.1988 C 0 0 1 0 0 0 -3.7791 2.5150 0.5313 H 0 0 0 0 0 0 -4.6918 4.4606 0.8462 C 0 0 1 0 0 0 -4.3251 5.4898 0.8684 H 0 0 0 0 0 0 -5.8410 4.3159 -0.1244 C 0 0 2 0 0 0 -6.3465 3.3573 0.0090 H 0 0 0 0 0 0 -5.0862 4.3509 -1.4562 C 0 0 1 0 0 0 -4.7976 5.3776 -1.6901 H 0 0 0 0 0 0 -3.9097 3.5878 -1.1707 O 0 0 0 0 0 0 -5.8622 3.7129 -2.6191 C 0 0 0 0 0 0 -5.2713 4.0544 -3.8602 O 0 0 0 0 0 0 -6.7351 5.3890 0.0785 O 0 0 0 0 0 0 -5.0832 4.0126 2.1224 O 0 0 0 0 0 0 4.4329 -0.6316 -0.5946 H 0 0 0 0 0 0 4.7756 0.5640 -1.8607 H 0 0 0 0 0 0 5.6739 0.5980 -0.3418 H 0 0 0 0 0 0 2.2837 0.4968 -1.3598 H 0 0 0 0 0 0 -0.0487 0.4333 -1.1970 H 0 0 0 0 0 0 -2.1371 1.5963 -0.7068 H 0 0 0 0 0 0 0.0935 4.8477 1.0767 H 0 0 0 0 0 0 2.1801 3.6997 0.5718 H 0 0 0 0 0 0 -2.2075 4.9906 0.6706 H 0 0 0 0 0 0 -5.9129 2.6297 -2.5049 H 0 0 0 0 0 0 -6.8870 4.0877 -2.6208 H 0 0 0 0 0 0 -5.7567 3.6383 -4.5556 H 0 0 0 0 0 0 -6.9214 5.3943 1.0086 H 0 0 0 0 0 0 -4.2897 3.8863 2.6240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00517738 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10.0987 > 4.24419e-05 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00517738-164 $$$$ ZINC00519120 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 5.1013 0.7065 -0.0012 C 0 0 0 0 0 0 3.8745 1.6294 0.1040 C 0 0 0 0 0 0 2.5331 0.9025 -0.0683 C 0 0 0 0 0 0 2.5200 -0.3111 -0.2780 O 0 0 0 0 0 0 1.2891 1.7202 0.0288 C 0 0 0 0 0 0 1.3222 3.1148 0.2533 C 0 0 0 0 0 0 0.1271 3.8513 0.3389 C 0 0 0 0 0 0 -1.1292 3.2107 0.2013 C 0 0 0 0 0 0 -1.1739 1.8160 -0.0174 C 0 0 0 0 0 0 0.0357 1.0829 -0.1050 C 0 0 0 0 0 0 -2.4246 1.2460 -0.1407 O 0 0 0 0 0 0 -2.5122 -0.1596 -0.3216 C 0 0 0 0 0 0 -2.3440 3.8626 0.2784 O 0 0 0 0 0 0 -2.3601 5.2538 0.2370 C 0 0 1 0 0 0 -1.7805 5.5843 -0.6299 H 0 0 0 0 0 0 -3.8328 5.6772 0.0898 C 0 0 2 0 0 0 -4.2238 5.2375 -0.8291 H 0 0 0 0 0 0 -3.9276 7.2202 0.0423 C 0 0 1 0 0 0 -4.9731 7.5260 0.1129 H 0 0 0 0 0 0 -3.1300 7.8715 1.1937 C 0 0 2 0 0 0 -3.0365 8.9448 1.0216 H 0 0 0 0 0 0 -1.7224 7.2436 1.3323 C 0 0 2 0 0 0 -1.1442 7.5092 0.4445 H 0 0 0 0 0 0 -1.8623 5.8256 1.4075 O 0 0 0 0 0 0 -0.9467 7.7207 2.5710 C 0 0 0 0 0 0 0.4406 7.4839 2.3957 O 0 0 0 0 0 0 -3.8467 7.7062 2.4007 O 0 0 0 0 0 0 -3.4632 7.6977 -1.2064 O 0 0 0 0 0 0 -4.5871 5.1662 1.1715 O 0 0 0 0 0 0 5.1451 0.2167 -0.9749 H 0 0 0 0 0 0 6.0247 1.2703 0.1292 H 0 0 0 0 0 0 5.0763 -0.0725 0.7620 H 0 0 0 0 0 0 3.9422 2.4092 -0.6543 H 0 0 0 0 0 0 3.8749 2.1225 1.0759 H 0 0 0 0 0 0 2.2549 3.6465 0.3698 H 0 0 0 0 0 0 0.2044 4.9118 0.5286 H 0 0 0 0 0 0 0.0232 0.0167 -0.2752 H 0 0 0 0 0 0 -2.0333 -0.4728 -1.2503 H 0 0 0 0 0 0 -2.0672 -0.6986 0.5159 H 0 0 0 0 0 0 -3.5612 -0.4495 -0.3789 H 0 0 0 0 0 0 -1.0946 8.7917 2.7161 H 0 0 0 0 0 0 -1.3122 7.2222 3.4700 H 0 0 0 0 0 0 0.8775 7.6573 3.2159 H 0 0 0 0 0 0 -4.1137 6.7896 2.4186 H 0 0 0 0 0 0 -4.1508 7.5739 -1.8449 H 0 0 0 0 0 0 -4.2072 4.3139 1.3582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 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 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00519120 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > 52.3165 > 6.82291e-05 > 1 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > ZINC00519120-165 $$$$ ZINC00523942 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -9.6537 -3.7217 -1.4251 C 0 0 0 0 0 0 -8.5975 -4.3677 -0.5069 C 0 0 0 0 0 0 -8.3532 -5.8063 -1.0120 C 0 0 0 0 0 0 -9.1552 -4.4633 0.9270 C 0 0 0 0 0 0 -7.3210 -3.5069 -0.5065 C 0 0 0 0 0 0 -7.3865 -2.1643 -0.0655 C 0 0 0 0 0 0 -6.2402 -1.3464 -0.0532 C 0 0 0 0 0 0 -4.9956 -1.8540 -0.4807 C 0 0 0 0 0 0 -4.9220 -3.1891 -0.9280 C 0 0 0 0 0 0 -6.0687 -4.0070 -0.9402 C 0 0 0 0 0 0 -3.7887 -1.0248 -0.4694 C 0 0 0 0 0 0 -2.8515 -1.0812 -1.4274 N 0 0 0 0 0 0 -1.8581 -0.1732 -1.0777 N 0 0 0 0 0 0 -2.2499 0.3697 0.0757 C 0 0 0 0 0 0 -3.4260 -0.1328 0.4727 N 0 0 0 0 0 0 -4.0998 0.1885 1.6757 N 0 0 0 0 0 0 -1.3711 1.5794 1.0113 S 0 0 0 0 0 0 0.0897 1.7597 -0.0707 C 0 0 0 0 0 0 1.1190 2.7737 0.4270 C 0 0 0 0 0 0 2.1814 2.9290 -0.1599 O 0 0 0 0 0 0 0.8305 3.4839 1.5116 N 0 0 0 0 0 0 -9.2788 -3.6229 -2.4446 H 0 0 0 0 0 0 -10.5648 -4.3192 -1.4676 H 0 0 0 0 0 0 -9.9407 -2.7263 -1.0866 H 0 0 0 0 0 0 -7.6316 -6.3356 -0.3885 H 0 0 0 0 0 0 -9.2730 -6.3921 -0.9993 H 0 0 0 0 0 0 -7.9862 -5.8161 -2.0391 H 0 0 0 0 0 0 -9.4298 -3.4880 1.3284 H 0 0 0 0 0 0 -10.0487 -5.0872 0.9665 H 0 0 0 0 0 0 -8.4208 -4.8996 1.6051 H 0 0 0 0 0 0 -8.3250 -1.7455 0.2657 H 0 0 0 0 0 0 -6.3249 -0.3218 0.2780 H 0 0 0 0 0 0 -3.9768 -3.5894 -1.2671 H 0 0 0 0 0 0 -5.9554 -5.0201 -1.2932 H 0 0 0 0 0 0 -4.0910 -0.6434 2.2488 H 0 0 0 0 0 0 -3.5351 0.8840 2.1446 H 0 0 0 0 0 0 0.5832 0.7926 -0.1756 H 0 0 0 0 0 0 -0.2330 2.0622 -1.0678 H 0 0 0 0 0 0 -0.0527 3.3267 1.9732 H 0 0 0 0 0 0 1.5037 4.1547 1.8440 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00523942 > -14.059 > 0.000139669 > 1 > ZINC00523942-166 $$$$ ZINC00526715 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.1689 1.3399 0.2099 C 0 0 0 0 0 0 6.0412 2.3412 -0.0543 C 0 0 0 0 0 0 4.7961 1.6690 0.0154 O 0 0 0 0 0 0 3.6575 2.3608 -0.1848 C 0 0 0 0 0 0 3.6315 3.5677 -0.4334 O 0 0 0 0 0 0 2.4336 1.5143 -0.0765 C 0 0 0 0 0 0 2.5027 0.1313 0.2097 C 0 0 0 0 0 0 1.3294 -0.6408 0.3062 C 0 0 0 0 0 0 0.0560 -0.0483 0.1162 C 0 0 0 0 0 0 -0.0136 1.3350 -0.1607 C 0 0 0 0 0 0 1.1643 2.1052 -0.2584 C 0 0 0 0 0 0 -1.3630 1.9989 -0.3565 C 0 0 0 0 0 0 -1.1392 -0.7352 0.1938 O 0 0 0 0 0 0 -1.1079 -2.1281 0.1831 C 0 0 2 0 0 0 -0.4860 -2.4560 -0.6554 H 0 0 0 0 0 0 -2.5583 -2.6108 -0.0060 C 0 0 1 0 0 0 -2.9316 -2.2130 -0.9507 H 0 0 0 0 0 0 -2.6006 -4.1551 -0.0045 C 0 0 2 0 0 0 -3.6400 -4.4815 0.0685 H 0 0 0 0 0 0 -1.8110 -4.7449 1.1824 C 0 0 2 0 0 0 -2.3800 -4.6191 2.1052 H 0 0 0 0 0 0 -0.4281 -4.0659 1.3289 C 0 0 1 0 0 0 0.2012 -4.3241 0.4742 H 0 0 0 0 0 0 -0.6330 -2.6567 1.3821 O 0 0 0 0 0 0 0.2969 -4.4597 2.6252 C 0 0 0 0 0 0 1.6642 -4.0934 2.5416 O 0 0 0 0 0 0 -1.6639 -6.1174 0.8829 O 0 0 0 0 0 0 -2.0920 -4.6922 -1.2236 O 0 0 0 0 0 0 -3.3719 -2.1063 1.0294 O 0 0 0 0 0 0 7.0686 0.8888 1.1974 H 0 0 0 0 0 0 7.1618 0.5380 -0.5287 H 0 0 0 0 0 0 8.1414 1.8298 0.1628 H 0 0 0 0 0 0 6.1628 2.7946 -1.0393 H 0 0 0 0 0 0 6.0702 3.1447 0.6833 H 0 0 0 0 0 0 3.4545 -0.3557 0.3655 H 0 0 0 0 0 0 1.4385 -1.6886 0.5450 H 0 0 0 0 0 0 1.0957 3.1627 -0.4730 H 0 0 0 0 0 0 -1.9714 1.8838 0.5408 H 0 0 0 0 0 0 -1.2614 3.0642 -0.5640 H 0 0 0 0 0 0 -1.8920 1.5382 -1.1909 H 0 0 0 0 0 0 -0.1744 -3.9934 3.4913 H 0 0 0 0 0 0 0.2434 -5.5399 2.7700 H 0 0 0 0 0 0 2.0770 -4.2783 3.3714 H 0 0 0 0 0 0 -1.5765 -6.1250 -0.0674 H 0 0 0 0 0 0 -2.7204 -4.5097 -1.9090 H 0 0 0 0 0 0 -2.8761 -1.3892 1.4087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 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 35 1 0 0 0 8 9 1 0 0 0 8 36 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 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC00526715 > 14_R_13_24_16_15 > 16_R_29_14_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 38.5141 > 4.78876e-05 > 1 > 14_R_13_24_16_15 > 16_R_29_14_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 14_R_13_24_16_15 > 16_R_29_14_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC00526715-167 $$$$ ZINC00527027 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.8499 -2.9071 -0.4468 C 0 0 0 0 0 0 1.4915 -2.1995 -0.4377 C 0 0 0 0 0 0 1.3070 -0.8492 -0.2548 C 0 0 0 0 0 0 -0.0502 -0.2603 -0.2348 C 0 0 0 0 0 0 -1.1017 -0.9077 -0.2971 O 0 0 0 0 0 0 -0.1442 1.0663 -0.1391 N 0 0 0 0 0 0 0.8559 1.9383 -0.0054 C 0 0 0 0 0 0 0.5845 3.1355 0.0549 O 0 0 0 0 0 0 2.1182 1.4395 0.0696 N 0 0 0 0 0 0 2.4234 0.1097 -0.0315 C 0 0 0 0 0 0 3.6046 -0.2413 0.0516 O 0 0 0 0 0 0 3.2229 2.4117 0.2553 C 0 0 0 0 0 0 3.8571 2.8016 -1.0685 C 0 0 0 0 0 0 3.8337 4.0412 -1.5796 C 0 0 0 0 0 0 0.4411 -3.0818 -0.6980 N 0 0 0 0 0 0 0.3564 -4.3210 -0.0577 N 0 0 0 0 0 0 -0.6307 -4.6558 0.7800 C 0 0 0 0 0 0 -0.7465 -5.7679 1.2613 O 0 0 0 0 0 0 -1.4900 -3.6863 1.0595 N 0 0 0 0 0 0 3.3196 -2.8462 0.5357 H 0 0 0 0 0 0 2.7939 -3.9609 -0.7186 H 0 0 0 0 0 0 3.5180 -2.4479 -1.1762 H 0 0 0 0 0 0 -1.0704 1.4625 -0.1593 H 0 0 0 0 0 0 2.8948 3.3119 0.7793 H 0 0 0 0 0 0 4.0031 2.0084 0.9037 H 0 0 0 0 0 0 4.3597 2.0131 -1.6128 H 0 0 0 0 0 0 4.3070 4.2636 -2.5250 H 0 0 0 0 0 0 3.3407 4.8523 -1.0626 H 0 0 0 0 0 0 -0.4711 -2.6583 -0.8584 H 0 0 0 0 0 0 1.0508 -5.0079 -0.3177 H 0 0 0 0 0 0 -1.3759 -2.7471 0.7145 H 0 0 0 0 0 0 -2.2392 -3.9294 1.6855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00527027 > -53.406 > 9.24792e-05 > 1 > ZINC00527027-168 $$$$ ZINC00528253 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.3341 3.2110 4.3692 C 0 0 0 0 0 0 -0.7198 2.2231 3.2679 C 0 0 0 0 0 0 -1.7698 2.5477 2.3583 C 0 0 0 0 0 0 -2.0602 1.6600 1.2828 C 0 0 0 0 0 0 -1.3364 0.4621 1.1408 C 0 0 0 0 0 0 -0.3333 0.1262 2.0637 C 0 0 0 0 0 0 -0.0199 0.9872 3.1355 C 0 0 0 0 0 0 1.0312 0.5591 4.0814 N 0 3 0 0 0 0 2.0512 0.0690 3.6085 O 0 0 0 0 0 0 0.8215 0.6812 5.2837 O 0 5 0 0 0 0 -3.3021 2.0009 0.0112 S 0 0 0 0 0 0 -3.1056 1.0782 -1.1159 O 0 0 0 0 0 0 -4.6133 2.0911 0.6701 O 0 0 0 0 0 0 -2.8805 3.5882 -0.5534 N 0 0 0 0 0 0 -3.9717 4.4787 -0.9952 C 0 0 0 0 0 0 -4.2420 4.3125 -2.4998 C 0 0 0 0 0 0 -2.9645 4.5700 -3.3161 C 0 0 0 0 0 0 -1.8751 3.5958 -2.8361 C 0 0 0 0 0 0 -1.6278 3.7327 -1.3218 C 0 0 0 0 0 0 -3.2293 4.4067 -4.8158 C 0 0 0 0 0 0 -3.5823 3.3342 -5.2869 O 0 0 0 0 0 0 -3.0635 5.4656 -5.5982 N 0 0 0 0 0 0 -2.5658 3.8371 2.5510 C 0 0 0 0 0 0 -0.9216 3.0236 5.2687 H 0 0 0 0 0 0 0.7214 3.1387 4.6308 H 0 0 0 0 0 0 -0.4849 4.2465 4.0664 H 0 0 0 0 0 0 -1.5597 -0.2066 0.3218 H 0 0 0 0 0 0 0.2038 -0.8052 1.9526 H 0 0 0 0 0 0 -4.8787 4.2823 -0.4226 H 0 0 0 0 0 0 -3.6937 5.5101 -0.7778 H 0 0 0 0 0 0 -5.0334 4.9956 -2.8105 H 0 0 0 0 0 0 -4.6155 3.3046 -2.6938 H 0 0 0 0 0 0 -2.6280 5.5895 -3.1253 H 0 0 0 0 0 0 -0.9459 3.7742 -3.3786 H 0 0 0 0 0 0 -2.1656 2.5696 -3.0695 H 0 0 0 0 0 0 -1.1929 4.7081 -1.1026 H 0 0 0 0 0 0 -0.9030 2.9878 -0.9905 H 0 0 0 0 0 0 -2.7762 6.3539 -5.2237 H 0 0 0 0 0 0 -3.2433 5.3410 -6.5823 H 0 0 0 0 0 0 -2.0403 4.6775 2.0972 H 0 0 0 0 0 0 -2.7253 4.0544 3.6068 H 0 0 0 0 0 0 -3.5611 3.7916 2.1157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 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 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 18 1 0 0 0 17 20 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00528253 > 2.59218 > 4.40552e-05 > 1 > ZINC00528253-169 $$$$ ZINC00529870 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.8389 -1.4026 5.1848 C 0 0 0 0 0 0 -4.9280 0.1165 5.3617 C 0 0 0 0 0 0 -4.2941 1.0437 4.5674 C 0 0 0 0 0 0 -4.4311 2.4900 4.8326 C 0 0 0 0 0 0 -5.0096 2.9788 5.8099 O 0 0 0 0 0 0 -3.8921 3.3266 3.9494 N 0 0 0 0 0 0 -3.1952 3.0121 2.8576 C 0 0 0 0 0 0 -2.8028 3.9383 2.1532 O 0 0 0 0 0 0 -2.9550 1.6918 2.6070 N 0 0 0 0 0 0 -3.4089 0.6840 3.4252 C 0 0 0 0 0 0 -3.0868 -0.4854 3.1966 O 0 0 0 0 0 0 -2.1454 1.3300 1.3954 C 0 0 0 0 0 0 -0.6783 1.8254 1.4581 C 0 0 0 0 0 0 0.1258 1.3100 0.2529 C 0 0 0 0 0 0 -0.5446 1.7021 -1.0748 C 0 0 0 0 0 0 -1.9976 1.2016 -1.1396 C 0 0 0 0 0 0 -2.8187 1.7178 0.0537 C 0 0 0 0 0 0 -5.7933 0.4691 6.3996 N 0 0 0 0 0 0 -5.7450 -0.1766 7.6381 N 0 0 0 0 0 0 -5.4118 0.4352 8.7794 C 0 0 0 0 0 0 -5.4628 -0.1103 9.8665 O 0 0 0 0 0 0 -5.0157 1.6936 8.6529 N 0 0 0 0 0 0 -3.8294 -1.7542 5.4017 H 0 0 0 0 0 0 -5.5246 -1.9589 5.8235 H 0 0 0 0 0 0 -5.0898 -1.6871 4.1624 H 0 0 0 0 0 0 -4.0175 4.3121 4.1178 H 0 0 0 0 0 0 -2.0433 0.2481 1.3114 H 0 0 0 0 0 0 -0.2061 1.4837 2.3801 H 0 0 0 0 0 0 -0.6244 2.9140 1.4676 H 0 0 0 0 0 0 0.2188 0.2245 0.3097 H 0 0 0 0 0 0 1.1412 1.7066 0.2876 H 0 0 0 0 0 0 -0.5264 2.7872 -1.1869 H 0 0 0 0 0 0 0.0252 1.2971 -1.9120 H 0 0 0 0 0 0 -2.4593 1.5225 -2.0741 H 0 0 0 0 0 0 -2.0091 0.1107 -1.1508 H 0 0 0 0 0 0 -2.9235 2.7979 -0.0462 H 0 0 0 0 0 0 -3.8264 1.3033 0.0056 H 0 0 0 0 0 0 -6.0170 1.4593 6.4806 H 0 0 0 0 0 0 -6.0556 -1.1383 7.6544 H 0 0 0 0 0 0 -4.9128 2.1394 7.7558 H 0 0 0 0 0 0 -4.7664 2.1645 9.5063 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 18 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00529870 > -37.759 > 7.23014e-05 > 1 > ZINC00529870-170 $$$$ ZINC00530174 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 12.0294 1.9066 3.9788 C 0 0 0 0 0 0 11.9002 3.4387 3.8413 C 0 0 0 0 0 0 13.2755 4.0195 3.4703 C 0 0 0 0 0 0 11.4242 4.0917 5.1564 C 0 0 0 0 0 0 11.0609 3.8017 2.7359 O 0 0 0 0 0 0 9.7499 3.4920 2.6400 C 0 0 0 0 0 0 9.0893 2.8628 3.4626 O 0 0 0 0 0 0 9.2770 3.9992 1.4481 N 0 0 0 0 0 0 7.8839 3.8823 1.0232 C 0 0 0 0 0 0 7.5379 2.4660 0.5297 C 0 0 0 0 0 0 6.1268 2.3577 0.0559 C 0 0 0 0 0 0 5.6778 2.5504 -1.1868 N 0 0 0 0 0 0 4.3110 2.4031 -1.1167 N 0 0 0 0 0 0 4.0390 2.1509 0.1657 C 0 0 0 0 0 0 5.1393 2.1211 0.9577 O 0 0 0 0 0 0 2.4858 1.8701 0.9354 S 0 0 0 0 0 0 1.4311 2.0325 -0.5442 C 0 0 0 0 0 0 -0.0603 1.8461 -0.2729 C 0 0 0 0 0 0 -0.8776 1.9366 -1.1789 O 0 0 0 0 0 0 -0.4468 1.5834 0.9705 N 0 0 0 0 0 0 12.3439 1.4491 3.0404 H 0 0 0 0 0 0 12.7655 1.6407 4.7378 H 0 0 0 0 0 0 11.0890 1.4403 4.2731 H 0 0 0 0 0 0 13.2288 5.1020 3.3450 H 0 0 0 0 0 0 14.0184 3.8102 4.2407 H 0 0 0 0 0 0 13.6454 3.5984 2.5347 H 0 0 0 0 0 0 10.4644 3.6948 5.4878 H 0 0 0 0 0 0 12.1355 3.9147 5.9635 H 0 0 0 0 0 0 11.3131 5.1708 5.0462 H 0 0 0 0 0 0 9.9457 4.5038 0.8863 H 0 0 0 0 0 0 7.7045 4.6043 0.2257 H 0 0 0 0 0 0 7.2256 4.1606 1.8487 H 0 0 0 0 0 0 7.6872 1.7350 1.3251 H 0 0 0 0 0 0 8.1971 2.1788 -0.2898 H 0 0 0 0 0 0 1.7396 1.2986 -1.2898 H 0 0 0 0 0 0 1.5797 3.0181 -0.9870 H 0 0 0 0 0 0 -1.4280 1.4589 1.1580 H 0 0 0 0 0 0 0.2556 1.5165 1.6926 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 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 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 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 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 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00530174 > -54.2491 > 6.83227e-05 > 1 > ZINC00530174-171 $$$$ ZINC00531028 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -2.9792 2.3088 3.1148 C 0 0 0 0 0 0 -2.6925 1.6626 1.7529 C 0 0 1 0 0 0 -3.1251 0.6607 1.7499 H 0 0 0 0 0 0 -3.3199 2.4258 0.6189 C 0 0 0 0 0 0 -2.9490 3.6205 0.1443 N 0 0 0 0 0 0 -3.8178 3.8971 -0.8863 N 0 0 0 0 0 0 -4.6465 2.8519 -0.9470 C 0 0 0 0 0 0 -4.4055 1.9064 -0.0069 O 0 0 0 0 0 0 -5.9911 2.5700 -2.0408 S 0 0 0 0 0 0 -5.7697 4.0366 -3.1029 C 0 0 0 0 0 0 -6.7674 4.1300 -4.2554 C 0 0 0 0 0 0 -6.7721 5.0984 -5.0034 O 0 0 0 0 0 0 -7.6281 3.1327 -4.4255 N 0 0 0 0 0 0 -1.2535 1.5034 1.5398 N 0 0 0 0 0 0 -0.6829 1.1392 0.3358 C 0 0 0 0 0 0 -1.2827 0.7195 -0.6513 O 0 0 0 0 0 0 0.6526 1.3106 0.4411 O 0 0 0 0 0 0 1.5839 1.0837 -0.6260 C 0 0 0 0 0 0 1.3161 2.0211 -1.8231 C 0 0 0 0 0 0 2.9476 1.4439 -0.0119 C 0 0 0 0 0 0 1.6086 -0.3988 -1.0551 C 0 0 0 0 0 0 -4.0534 2.3756 3.2911 H 0 0 0 0 0 0 -2.5459 1.7294 3.9301 H 0 0 0 0 0 0 -2.5752 3.3208 3.1641 H 0 0 0 0 0 0 -5.8567 4.9384 -2.4956 H 0 0 0 0 0 0 -4.7623 4.0301 -3.5212 H 0 0 0 0 0 0 -7.5965 2.3523 -3.7858 H 0 0 0 0 0 0 -8.2887 3.1846 -5.1833 H 0 0 0 0 0 0 -0.6092 1.8541 2.2282 H 0 0 0 0 0 0 1.2739 3.0644 -1.5084 H 0 0 0 0 0 0 2.1012 1.9351 -2.5747 H 0 0 0 0 0 0 0.3739 1.7923 -2.3217 H 0 0 0 0 0 0 3.1724 0.8173 0.8520 H 0 0 0 0 0 0 3.7564 1.3136 -0.7316 H 0 0 0 0 0 0 2.9702 2.4818 0.3225 H 0 0 0 0 0 0 0.6758 -0.7043 -1.5295 H 0 0 0 0 0 0 2.4056 -0.5862 -1.7751 H 0 0 0 0 0 0 1.7742 -1.0564 -0.2014 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 14 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 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 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 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00531028 > 2_S_14_4_1_3 > -79.9559 > 0.000187305 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC00531028-172 $$$$ ZINC00531171 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7547 -0.7435 0.0765 C 0 0 0 0 0 0 2.2986 -0.2922 -0.0489 C 0 0 0 0 0 0 2.2562 1.1206 0.0873 O 0 0 0 0 0 0 1.0312 1.7485 0.0282 C 0 0 0 0 0 0 -0.1984 1.0816 -0.1980 C 0 0 0 0 0 0 -1.4037 1.8082 -0.2417 C 0 0 0 0 0 0 -1.3951 3.2044 -0.0644 C 0 0 0 0 0 0 -0.1780 3.8841 0.1570 C 0 0 0 0 0 0 1.0242 3.1462 0.2048 C 0 0 0 0 0 0 -0.1417 5.3354 0.3384 C 0 0 0 0 0 0 0.6529 5.9443 1.2307 N 0 0 0 0 0 0 0.4248 7.3109 1.1110 N 0 0 0 0 0 0 -0.4867 7.4456 0.1468 C 0 0 0 0 0 0 -0.8508 6.2543 -0.3448 N 0 0 0 0 0 0 -1.7621 6.0392 -1.4066 N 0 0 0 0 0 0 -1.1518 8.9636 -0.4564 S 0 0 0 0 0 0 -0.2263 10.1174 0.6160 C 0 0 0 0 0 0 -0.5539 11.5919 0.3835 C 0 0 0 0 0 0 0.0377 12.4702 0.9963 O 0 0 0 0 0 0 -1.4982 11.8962 -0.4996 N 0 0 0 0 0 0 3.8389 -1.8257 -0.0215 H 0 0 0 0 0 0 4.3723 -0.2866 -0.6970 H 0 0 0 0 0 0 4.1678 -0.4605 1.0449 H 0 0 0 0 0 0 1.6989 -0.7684 0.7284 H 0 0 0 0 0 0 1.9038 -0.5933 -1.0205 H 0 0 0 0 0 0 -0.2444 0.0125 -0.3380 H 0 0 0 0 0 0 -2.3379 1.2918 -0.4088 H 0 0 0 0 0 0 -2.3269 3.7508 -0.0902 H 0 0 0 0 0 0 1.9588 3.6597 0.3815 H 0 0 0 0 0 0 -2.1438 6.9448 -1.6451 H 0 0 0 0 0 0 -1.2204 5.7242 -2.1991 H 0 0 0 0 0 0 -0.4305 9.8829 1.6615 H 0 0 0 0 0 0 0.8440 9.9751 0.4610 H 0 0 0 0 0 0 -1.9636 11.1470 -0.9893 H 0 0 0 0 0 0 -1.7193 12.8658 -0.6565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00531171 > -12.7082 > 0.000117392 > 1 > ZINC00531171-173 $$$$ ZINC00531613 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.1584 0.5087 4.4379 C 0 0 0 0 0 0 -5.6281 0.8905 3.1542 O 0 0 0 0 0 0 -4.7035 1.1689 2.1692 C 0 0 0 0 0 0 -3.3028 1.0705 2.3591 C 0 0 0 0 0 0 -2.4156 1.3676 1.3085 C 0 0 0 0 0 0 -2.9098 1.7646 0.0495 C 0 0 0 0 0 0 -4.3034 1.8700 -0.1394 C 0 0 0 0 0 0 -5.2070 1.5749 0.9116 C 0 0 0 0 0 0 -6.5782 1.6572 0.7828 O 0 0 0 0 0 0 -7.1165 2.1416 -0.4383 C 0 0 0 0 0 0 -2.0065 2.0707 -1.0612 C 0 0 0 0 0 0 -2.2303 3.0650 -1.9327 N 0 0 0 0 0 0 -1.1819 3.0482 -2.8457 N 0 0 0 0 0 0 -0.3924 2.0387 -2.4767 C 0 0 0 0 0 0 -0.8729 1.4212 -1.3897 N 0 0 0 0 0 0 -0.3071 0.2830 -0.7664 N 0 0 0 0 0 0 1.0907 1.5253 -3.2811 S 0 0 0 0 0 0 1.1088 2.7493 -4.6372 C 0 0 0 0 0 0 2.3000 2.6201 -5.5857 C 0 0 0 0 0 0 2.3966 3.3373 -6.5722 O 0 0 0 0 0 0 3.2287 1.7109 -5.3116 N 0 0 0 0 0 0 -4.5863 -0.4189 4.3936 H 0 0 0 0 0 0 -4.5471 1.2919 4.8883 H 0 0 0 0 0 0 -6.0109 0.3382 5.0952 H 0 0 0 0 0 0 -2.8817 0.7703 3.3057 H 0 0 0 0 0 0 -1.3512 1.2963 1.4781 H 0 0 0 0 0 0 -4.6579 2.1816 -1.1101 H 0 0 0 0 0 0 -8.2028 2.1828 -0.3599 H 0 0 0 0 0 0 -6.7640 3.1503 -0.6584 H 0 0 0 0 0 0 -6.8717 1.4816 -1.2714 H 0 0 0 0 0 0 -0.8901 -0.5056 -1.0092 H 0 0 0 0 0 0 0.5932 0.1345 -1.2027 H 0 0 0 0 0 0 0.1930 2.6540 -5.2222 H 0 0 0 0 0 0 1.1147 3.7558 -4.2168 H 0 0 0 0 0 0 3.1160 1.1336 -4.4921 H 0 0 0 0 0 0 4.0163 1.6221 -5.9325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00531613 > -6.97442 > 6.53575e-05 > 1 > ZINC00531613-174 $$$$ ZINC00532369 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -9.7635 -6.3126 -0.6842 C 0 0 0 0 0 0 -8.3813 -5.6830 -0.8656 C 0 0 0 0 0 0 -8.4096 -4.3759 -0.3109 O 0 0 0 0 0 0 -7.2642 -3.6133 -0.3753 C 0 0 0 0 0 0 -7.3350 -2.3126 0.1604 C 0 0 0 0 0 0 -6.2142 -1.4600 0.1396 C 0 0 0 0 0 0 -4.9936 -1.8989 -0.4175 C 0 0 0 0 0 0 -4.9196 -3.1996 -0.9602 C 0 0 0 0 0 0 -6.0413 -4.0520 -0.9402 C 0 0 0 0 0 0 -3.8116 -1.0339 -0.4452 C 0 0 0 0 0 0 -2.9465 -1.0110 -1.4700 N 0 0 0 0 0 0 -1.9549 -0.0924 -1.1441 N 0 0 0 0 0 0 -2.2750 0.3775 0.0622 C 0 0 0 0 0 0 -3.4042 -0.1819 0.5157 N 0 0 0 0 0 0 -3.9956 0.0563 1.7797 N 0 0 0 0 0 0 -1.3637 1.5647 0.9953 S 0 0 0 0 0 0 0.0117 1.8410 -0.1749 C 0 0 0 0 0 0 1.0492 2.8562 0.3028 C 0 0 0 0 0 0 2.0636 3.0695 -0.3472 O 0 0 0 0 0 0 0.8210 3.5029 1.4404 N 0 0 0 0 0 0 -9.7910 -7.3212 -1.0965 H 0 0 0 0 0 0 -10.0285 -6.3736 0.3715 H 0 0 0 0 0 0 -10.5293 -5.7226 -1.1882 H 0 0 0 0 0 0 -8.1340 -5.6413 -1.9275 H 0 0 0 0 0 0 -7.6310 -6.2945 -0.3620 H 0 0 0 0 0 0 -8.2644 -1.9656 0.5882 H 0 0 0 0 0 0 -6.3016 -0.4633 0.5460 H 0 0 0 0 0 0 -3.9939 -3.5460 -1.3979 H 0 0 0 0 0 0 -5.9362 -5.0374 -1.3673 H 0 0 0 0 0 0 -3.8563 -0.7782 2.3319 H 0 0 0 0 0 0 -3.4594 0.7962 2.2132 H 0 0 0 0 0 0 0.5198 0.8947 -0.3650 H 0 0 0 0 0 0 -0.3883 2.1850 -1.1295 H 0 0 0 0 0 0 -0.0232 3.2990 1.9534 H 0 0 0 0 0 0 1.5001 4.1742 1.7597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00532369 > -10.9705 > 0.000107841 > 1 > ZINC00532369-175 $$$$ ZINC00532655 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.5186 -0.6968 -1.4041 C 0 0 0 0 0 0 2.2856 -0.3284 0.0701 C 0 0 0 0 0 0 3.4818 -0.7329 0.9376 C 0 0 0 0 0 0 2.1464 1.0820 0.2071 O 0 0 0 0 0 0 0.9493 1.6956 -0.1002 C 0 0 0 0 0 0 -0.2178 1.0221 -0.5393 C 0 0 0 0 0 0 -1.3927 1.7441 -0.8237 C 0 0 0 0 0 0 -1.4171 3.1433 -0.6756 C 0 0 0 0 0 0 -0.2630 3.8302 -0.2421 C 0 0 0 0 0 0 0.9078 3.0965 0.0455 C 0 0 0 0 0 0 -0.2602 5.2848 -0.0850 C 0 0 0 0 0 0 0.3525 5.9129 0.9292 N 0 0 0 0 0 0 0.1525 7.2763 0.7420 N 0 0 0 0 0 0 -0.5606 7.3900 -0.3792 C 0 0 0 0 0 0 -0.8267 6.1885 -0.9074 N 0 0 0 0 0 0 -1.5215 5.9506 -2.1177 N 0 0 0 0 0 0 -1.0983 8.8943 -1.1264 S 0 0 0 0 0 0 -0.3886 10.0711 0.0775 C 0 0 0 0 0 0 -0.6640 11.5400 -0.2418 C 0 0 0 0 0 0 -0.1950 12.4316 0.4525 O 0 0 0 0 0 0 -1.4268 11.8247 -1.2913 N 0 0 0 0 0 0 3.4062 -0.1984 -1.7946 H 0 0 0 0 0 0 2.6610 -1.7712 -1.5213 H 0 0 0 0 0 0 1.6789 -0.4069 -2.0344 H 0 0 0 0 0 0 1.4126 -0.8493 0.4642 H 0 0 0 0 0 0 3.3119 -0.4636 1.9804 H 0 0 0 0 0 0 3.6552 -1.8083 0.8966 H 0 0 0 0 0 0 4.3937 -0.2319 0.6116 H 0 0 0 0 0 0 -0.2414 -0.0486 -0.6671 H 0 0 0 0 0 0 -2.2789 1.2215 -1.1535 H 0 0 0 0 0 0 -2.3269 3.6863 -0.8871 H 0 0 0 0 0 0 1.7923 3.6163 0.3856 H 0 0 0 0 0 0 -1.8494 6.8506 -2.4420 H 0 0 0 0 0 0 -0.8404 5.6207 -2.7871 H 0 0 0 0 0 0 -0.7859 9.8571 1.0705 H 0 0 0 0 0 0 0.6915 9.9279 0.1292 H 0 0 0 0 0 0 -1.7944 11.0649 -1.8437 H 0 0 0 0 0 0 -1.6127 12.7905 -1.5062 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 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00532655 > -14.7332 > 0.000165835 > 1 > ZINC00532655-176 $$$$ ZINC00534844 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.9343 3.6654 2.8444 C 0 0 0 0 0 0 -0.7010 3.1232 1.4189 C 0 0 1 0 0 0 0.3768 3.2141 1.2735 H 0 0 0 0 0 0 -1.0528 1.6259 1.3048 C 0 0 0 0 0 0 -0.6014 1.0535 -0.0499 C 0 0 0 0 0 0 -1.0877 1.9229 -1.2210 C 0 0 0 0 0 0 -0.7521 3.4087 -0.9908 C 0 0 0 0 0 0 -1.3344 3.8561 0.2904 N 0 0 0 0 0 0 -2.4387 4.6532 0.3606 C 0 0 0 0 0 0 -3.0274 4.9059 1.4117 O 0 0 0 0 0 0 -2.9939 5.2822 -0.9254 C 0 0 0 0 0 0 -4.2258 6.1821 -0.6851 C 0 0 0 0 0 0 -4.7811 6.7961 -1.9697 C 0 0 0 0 0 0 -4.2209 6.5735 -3.0414 O 0 0 0 0 0 0 -5.8777 7.5569 -1.8056 N 0 0 0 0 0 0 -6.6424 8.2654 -2.7670 C 0 0 0 0 0 0 -7.7506 8.9809 -2.2355 C 0 0 0 0 0 0 -8.5934 9.7277 -3.0872 C 0 0 0 0 0 0 -8.2589 9.7047 -4.4443 C 0 0 0 0 0 0 -7.1702 8.9901 -4.8955 C 0 0 0 0 0 0 -6.3632 8.2775 -4.0962 N 0 0 0 0 0 0 -7.1415 9.1917 -6.2748 N 0 0 0 0 0 0 -6.4481 8.7882 -6.8812 H 0 0 0 0 0 0 -8.1526 9.9846 -6.6567 C 0 0 0 0 0 0 -8.4013 10.3485 -7.7986 O 0 0 0 0 0 0 -8.8480 10.3102 -5.5572 N 0 0 0 0 0 0 -9.6656 10.8987 -5.5399 H 0 0 0 0 0 0 -1.9554 3.4927 3.1856 H 0 0 0 0 0 0 -0.2750 3.1711 3.5581 H 0 0 0 0 0 0 -0.7316 4.7352 2.9032 H 0 0 0 0 0 0 -2.1296 1.4935 1.4227 H 0 0 0 0 0 0 -0.5834 1.0628 2.1125 H 0 0 0 0 0 0 -0.9576 0.0291 -0.1652 H 0 0 0 0 0 0 0.4882 1.0030 -0.0706 H 0 0 0 0 0 0 -0.6392 1.5762 -2.1529 H 0 0 0 0 0 0 -2.1664 1.8079 -1.3386 H 0 0 0 0 0 0 0.3305 3.5383 -0.9537 H 0 0 0 0 0 0 -1.0605 3.9897 -1.8579 H 0 0 0 0 0 0 -2.2060 5.8731 -1.3942 H 0 0 0 0 0 0 -3.2655 4.4835 -1.6168 H 0 0 0 0 0 0 -5.0169 5.6015 -0.2084 H 0 0 0 0 0 0 -3.9633 6.9892 0.0003 H 0 0 0 0 0 0 -6.2021 7.6330 -0.8574 H 0 0 0 0 0 0 -7.9661 8.9662 -1.1776 H 0 0 0 0 0 0 -9.4420 10.2811 -2.7129 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 8 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 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 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 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC00534844 > 2_S_8_4_1_3 > -30.6601 > 7.49228e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00534844-177 $$$$ ZINC00534931 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.5157 -7.2891 0.4232 C 0 0 0 0 0 0 -3.5108 -6.3004 0.3465 C 0 0 0 0 0 0 -3.8603 -4.9282 0.2145 C 0 0 0 0 0 0 -5.1577 -4.5299 0.1606 N 0 0 0 0 0 0 -6.1036 -5.4774 0.2340 C 0 0 0 0 0 0 -5.8321 -6.8225 0.3616 C 0 0 0 0 0 0 -7.0581 -7.4911 0.4058 N 0 0 0 0 0 0 -7.1796 -8.4872 0.4956 H 0 0 0 0 0 0 -8.0525 -6.5963 0.3095 C 0 0 0 0 0 0 -9.2501 -6.8491 0.3160 O 0 0 0 0 0 0 -7.4943 -5.3820 0.2057 N 0 0 0 0 0 0 -7.9901 -4.5115 0.1182 H 0 0 0 0 0 0 -2.7577 -4.0388 0.1496 N 0 0 0 0 0 0 -2.7383 -2.7019 0.0063 C 0 0 0 0 0 0 -3.7285 -1.9821 -0.1076 O 0 0 0 0 0 0 -1.3439 -2.0767 -0.0148 C 0 0 0 0 0 0 -1.3716 -0.5346 -0.0848 C 0 0 0 0 0 0 0.0255 0.0969 -0.0518 C 0 0 0 0 0 0 1.0041 -0.6503 -0.0042 O 0 0 0 0 0 0 0.1457 1.4481 -0.0723 N 0 0 0 0 0 0 -0.9793 2.3986 -0.1268 C 0 0 0 0 0 0 -0.9782 3.3101 1.1136 C 0 0 0 0 0 0 0.3692 4.0279 1.2752 C 0 0 0 0 0 0 1.5288 3.0223 1.2501 C 0 0 0 0 0 0 1.4570 2.1137 0.0091 C 0 0 0 0 0 0 -4.2813 -8.3386 0.5232 H 0 0 0 0 0 0 -2.4770 -6.6091 0.3893 H 0 0 0 0 0 0 -1.8528 -4.4703 0.2211 H 0 0 0 0 0 0 -0.7971 -2.4739 -0.8711 H 0 0 0 0 0 0 -0.8087 -2.3934 0.8817 H 0 0 0 0 0 0 -1.9481 -0.1461 0.7559 H 0 0 0 0 0 0 -1.8755 -0.2236 -1.0007 H 0 0 0 0 0 0 -0.8680 3.0052 -1.0266 H 0 0 0 0 0 0 -1.9560 1.9264 -0.2199 H 0 0 0 0 0 0 -1.1849 2.7138 2.0037 H 0 0 0 0 0 0 -1.7834 4.0423 1.0407 H 0 0 0 0 0 0 0.3845 4.5993 2.2041 H 0 0 0 0 0 0 0.4964 4.7490 0.4665 H 0 0 0 0 0 0 1.4991 2.4064 2.1503 H 0 0 0 0 0 0 2.4825 3.5510 1.2715 H 0 0 0 0 0 0 2.2894 1.4083 0.0334 H 0 0 0 0 0 0 1.6013 2.7059 -0.8953 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00534931 > -38.3199 > 0.000115288 > 1 > ZINC00534931-178 $$$$ ZINC00539200 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.1055 3.1664 11.6896 C 0 0 0 0 0 0 1.3936 2.8467 10.5131 C 0 0 0 0 0 0 2.0356 2.9047 9.2455 C 0 0 0 0 0 0 3.3395 3.2666 9.1280 N 0 0 0 0 0 0 4.0058 3.5679 10.2519 C 0 0 0 0 0 0 3.4429 3.5311 11.5094 C 0 0 0 0 0 0 4.4351 3.9048 12.4193 N 0 0 0 0 0 0 4.3196 3.9703 13.4181 H 0 0 0 0 0 0 5.5700 4.1636 11.7533 C 0 0 0 0 0 0 6.6311 4.5164 12.2511 O 0 0 0 0 0 0 5.3274 3.9656 10.4500 N 0 0 0 0 0 0 5.9908 4.0814 9.7031 H 0 0 0 0 0 0 1.2092 2.5604 8.1457 N 0 0 0 0 0 0 1.5015 2.5035 6.8344 C 0 0 0 0 0 0 2.5984 2.7504 6.3365 O 0 0 0 0 0 0 0.3380 2.0906 5.9338 C 0 0 0 0 0 0 0.7073 2.0682 4.4365 C 0 0 0 0 0 0 -0.4696 1.6852 3.5438 C 0 0 0 0 0 0 -1.5639 1.4064 4.0305 O 0 0 0 0 0 0 -0.2358 1.6765 2.2264 N 0 0 0 0 0 0 -1.2238 1.3460 1.2051 C 0 0 0 0 0 0 -0.5220 0.8199 -0.0564 C 0 0 0 0 0 0 -0.4329 2.0207 -0.9962 C 0 0 0 0 0 0 -1.7288 2.7841 -0.7351 C 0 0 0 0 0 0 -2.0065 2.5997 0.7614 C 0 0 0 0 0 0 1.6451 3.1312 12.6659 H 0 0 0 0 0 0 0.3565 2.5583 10.5981 H 0 0 0 0 0 0 0.2609 2.3222 8.3784 H 0 0 0 0 0 0 -0.4897 2.7825 6.0965 H 0 0 0 0 0 0 -0.0070 1.1022 6.2408 H 0 0 0 0 0 0 1.5196 1.3605 4.2652 H 0 0 0 0 0 0 1.0704 3.0501 4.1295 H 0 0 0 0 0 0 0.6886 1.9253 1.9108 H 0 0 0 0 0 0 -1.9046 0.5815 1.5873 H 0 0 0 0 0 0 -1.1461 0.0530 -0.5182 H 0 0 0 0 0 0 0.4490 0.3627 0.1396 H 0 0 0 0 0 0 0.4233 2.6408 -0.7270 H 0 0 0 0 0 0 -0.3192 1.7300 -2.0413 H 0 0 0 0 0 0 -1.6620 3.8342 -1.0222 H 0 0 0 0 0 0 -2.5381 2.3364 -1.3140 H 0 0 0 0 0 0 -1.6821 3.4841 1.3122 H 0 0 0 0 0 0 -3.0750 2.4888 0.9516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00539200 > -52.0288 > 8.51836e-05 > 1 > ZINC00539200-179 $$$$ ZINC00539232 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.8567 -2.4439 0.4806 C 0 0 0 0 0 0 0.5973 -1.9837 -0.9653 C 0 0 1 0 0 0 -0.4699 -2.0940 -1.1672 H 0 0 0 0 0 0 0.9613 -0.5192 -1.2108 C 0 0 0 0 0 0 1.9009 -0.1597 -1.9238 O 0 0 0 0 0 0 0.1427 0.2966 -0.5381 O 0 0 0 0 0 0 0.3314 1.6968 -0.6377 C 0 0 0 0 0 0 1.3215 -2.8204 -1.9138 N 0 0 0 0 0 0 0.8482 -3.9470 -2.4472 C 0 0 0 0 0 0 -0.2319 -4.4288 -2.1220 O 0 0 0 0 0 0 1.6730 -4.4552 -3.3756 N 0 0 0 0 0 0 1.5215 -5.6438 -4.1402 C 0 0 0 0 0 0 2.2663 -5.7418 -5.3369 C 0 0 0 0 0 0 2.1804 -6.8974 -6.1387 C 0 0 0 0 0 0 1.3572 -7.9651 -5.7379 C 0 0 0 0 0 0 0.6194 -7.8892 -4.5422 C 0 0 0 0 0 0 0.7043 -6.7323 -3.7420 C 0 0 0 0 0 0 1.2523 -9.4203 -6.7760 S 0 0 0 0 0 0 2.5945 -9.7825 -7.2487 O 0 0 0 0 0 0 0.3756 -10.4049 -6.1294 O 0 0 0 0 0 0 0.3985 -8.8473 -8.1276 N 0 0 0 0 0 0 0.2969 -1.8368 1.1929 H 0 0 0 0 0 0 0.5443 -3.4790 0.6233 H 0 0 0 0 0 0 1.9132 -2.3722 0.7408 H 0 0 0 0 0 0 1.3207 1.9822 -0.2776 H 0 0 0 0 0 0 0.2277 2.0304 -1.6711 H 0 0 0 0 0 0 -0.4137 2.2162 -0.0354 H 0 0 0 0 0 0 2.1807 -2.4151 -2.2513 H 0 0 0 0 0 0 2.4838 -3.9042 -3.5974 H 0 0 0 0 0 0 2.9037 -4.9304 -5.6570 H 0 0 0 0 0 0 2.7405 -6.9786 -7.0592 H 0 0 0 0 0 0 -0.0048 -8.7174 -4.2397 H 0 0 0 0 0 0 0.1376 -6.7051 -2.8225 H 0 0 0 0 0 0 -0.5785 -8.7324 -7.8678 H 0 0 0 0 0 0 0.4908 -9.5348 -8.8718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00539232 > 2_S_8_4_1_3 > -57.7428 > 0.000135037 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00539232-180 $$$$ ZINC00539505 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2492 4.2949 0.1051 C 0 0 0 0 0 0 -1.2569 3.2999 -0.0300 C 0 0 0 0 0 0 -1.6182 1.9251 -0.0757 C 0 0 0 0 0 0 -2.9146 1.5302 0.0139 N 0 0 0 0 0 0 -3.8487 2.4838 0.1407 C 0 0 0 0 0 0 -3.5656 3.8318 0.1890 C 0 0 0 0 0 0 -4.7813 4.5065 0.3257 N 0 0 0 0 0 0 -4.8931 5.5060 0.3878 H 0 0 0 0 0 0 -5.7806 3.6129 0.3611 C 0 0 0 0 0 0 -6.9719 3.8706 0.4737 O 0 0 0 0 0 0 -5.2356 2.3932 0.2512 N 0 0 0 0 0 0 -5.7379 1.5220 0.2452 H 0 0 0 0 0 0 -0.5273 1.0290 -0.2096 N 0 0 0 0 0 0 -0.5253 -0.3091 -0.3422 C 0 0 0 0 0 0 -1.5256 -1.0221 -0.3949 O 0 0 0 0 0 0 0.8612 -0.9443 -0.4429 C 0 0 0 0 0 0 0.8215 -2.4873 -0.4831 C 0 0 0 0 0 0 2.2168 -3.1255 -0.4355 C 0 0 0 0 0 0 3.1966 -2.3912 -0.5781 O 0 0 0 0 0 0 2.3368 -4.4641 -0.2354 N 0 0 0 0 0 0 1.1831 -5.3760 -0.1623 C 0 0 0 0 0 0 0.7277 -5.5986 1.2921 C 0 0 0 0 0 0 1.6081 -6.5827 2.0765 C 0 0 0 0 0 0 3.0995 -6.2140 2.1133 C 0 0 0 0 0 0 3.7829 -6.3355 0.7400 C 0 0 0 0 0 0 3.6775 -5.0748 -0.1445 C 0 0 0 0 0 0 -2.0058 5.3465 0.1413 H 0 0 0 0 0 0 -0.2237 3.6057 -0.0998 H 0 0 0 0 0 0 0.3825 1.4561 -0.2069 H 0 0 0 0 0 0 1.3558 -0.5657 -1.3384 H 0 0 0 0 0 0 1.4531 -0.6152 0.4126 H 0 0 0 0 0 0 0.2350 -2.8517 0.3604 H 0 0 0 0 0 0 0.3166 -2.8116 -1.3935 H 0 0 0 0 0 0 0.3462 -5.0017 -0.7516 H 0 0 0 0 0 0 1.4252 -6.3285 -0.6346 H 0 0 0 0 0 0 -0.2916 -5.9872 1.2843 H 0 0 0 0 0 0 0.6754 -4.6480 1.8240 H 0 0 0 0 0 0 1.4920 -7.5854 1.6626 H 0 0 0 0 0 0 1.2341 -6.6424 3.0995 H 0 0 0 0 0 0 3.5946 -6.8987 2.8032 H 0 0 0 0 0 0 3.2440 -5.2159 2.5295 H 0 0 0 0 0 0 3.4050 -7.2098 0.2089 H 0 0 0 0 0 0 4.8432 -6.5388 0.8961 H 0 0 0 0 0 0 4.0270 -5.2990 -1.1530 H 0 0 0 0 0 0 4.3887 -4.3517 0.2603 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 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 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 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00539505 > -36.4999 > 0.000122813 > 1 > ZINC00539505-181 $$$$ ZINC00539980 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.5685 3.4062 5.1336 C 0 0 0 0 0 0 -5.0073 4.3874 4.0351 C 0 0 0 0 0 0 -4.3899 4.0170 2.6768 C 0 0 0 0 0 0 -2.8534 3.9381 2.7592 C 0 0 0 0 0 0 -2.4146 2.9581 3.8666 C 0 0 0 0 0 0 -3.0363 3.3268 5.2232 C 0 0 0 0 0 0 -2.3133 3.5230 1.4707 N 0 0 0 0 0 0 -1.0884 3.8209 1.0204 C 0 0 0 0 0 0 -0.2761 4.4895 1.6544 O 0 0 0 0 0 0 -0.7044 3.2462 -0.3342 C 0 0 0 0 0 0 -0.1454 1.9191 -0.1329 N 0 0 0 0 0 0 1.2381 1.6826 0.1984 C 0 0 2 0 0 0 1.8175 1.6582 -0.7338 H 0 0 0 0 0 0 1.0596 0.3378 0.8244 C 0 0 2 0 0 0 0.4871 0.3649 1.7620 H 0 0 0 0 0 0 2.4467 0.1053 1.1456 N 0 0 0 0 0 0 2.9110 1.2833 1.6151 C 0 0 0 0 0 0 3.9235 1.4323 2.2823 O 0 0 0 0 0 0 2.0589 2.2556 1.2341 N 0 0 0 0 0 0 0.2227 -0.2370 -0.2020 N 0 0 0 0 0 0 -0.6485 0.7350 -0.5455 C 0 0 0 0 0 0 -1.7217 0.5648 -1.1112 O 0 0 0 0 0 0 -4.9817 3.7144 6.0950 H 0 0 0 0 0 0 -4.9766 2.4157 4.9272 H 0 0 0 0 0 0 -4.7075 5.4002 4.3084 H 0 0 0 0 0 0 -6.0952 4.3987 3.9590 H 0 0 0 0 0 0 -4.6873 4.7536 1.9289 H 0 0 0 0 0 0 -4.7969 3.0594 2.3487 H 0 0 0 0 0 0 -2.4730 4.9338 3.0005 H 0 0 0 0 0 0 -2.7042 1.9406 3.6009 H 0 0 0 0 0 0 -1.3268 2.9569 3.9546 H 0 0 0 0 0 0 -2.6385 4.2867 5.5560 H 0 0 0 0 0 0 -2.7438 2.5954 5.9773 H 0 0 0 0 0 0 -2.8992 2.9485 0.8831 H 0 0 0 0 0 0 0.0384 3.8905 -0.8055 H 0 0 0 0 0 0 -1.5700 3.2170 -0.9982 H 0 0 0 0 0 0 2.8574 -0.7782 1.4045 H 0 0 0 0 0 0 2.1618 3.2402 1.4370 H 0 0 0 0 0 0 0.0137 -1.2168 -0.3085 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 21 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 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 M END > ZINC00539980 > 12_R_11_19_14_13 > 14_R_20_16_12_15 > 30.8155 > 0.000156415 > 1 > 12_R_11_19_14_13 > 14_R_20_16_12_15 > 12_R_11_19_14_13 > 14_R_20_16_12_15 > ZINC00539980-182 $$$$ ZINC00541224 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.2343 4.2431 -0.0529 C 0 0 0 0 0 0 -1.2419 3.2408 -0.1143 C 0 0 0 0 0 0 -1.6018 1.8668 -0.0435 C 0 0 0 0 0 0 -2.8974 1.4798 0.0849 N 0 0 0 0 0 0 -3.8314 2.4401 0.1419 C 0 0 0 0 0 0 -3.5494 3.7877 0.0785 C 0 0 0 0 0 0 -4.7649 4.4707 0.1690 N 0 0 0 0 0 0 -4.8773 5.4718 0.1509 H 0 0 0 0 0 0 -5.7629 3.5824 0.2841 C 0 0 0 0 0 0 -6.9536 3.8478 0.3842 O 0 0 0 0 0 0 -5.2174 2.3581 0.2694 N 0 0 0 0 0 0 -5.7187 1.4890 0.3389 H 0 0 0 0 0 0 -0.5110 0.9634 -0.1159 N 0 0 0 0 0 0 -0.5046 -0.3811 -0.0896 C 0 0 0 0 0 0 -1.4994 -1.0977 0.0035 O 0 0 0 0 0 0 0.8800 -1.0205 -0.1885 C 0 0 0 0 0 0 0.8376 -2.5634 -0.1869 C 0 0 0 0 0 0 2.2289 -3.2000 -0.2620 C 0 0 0 0 0 0 3.2200 -2.4805 -0.3931 O 0 0 0 0 0 0 2.3251 -4.5429 -0.1778 N 0 0 0 0 0 0 1.2078 -5.4758 -0.0309 C 0 0 0 0 0 0 1.8080 -6.8709 -0.2175 C 0 0 0 0 0 0 3.2708 -6.7032 0.1737 C 0 0 0 0 0 0 3.5973 -5.2607 -0.2171 C 0 0 0 0 0 0 -1.9918 5.2943 -0.1044 H 0 0 0 0 0 0 -0.2096 3.5406 -0.2160 H 0 0 0 0 0 0 0.3951 1.3899 -0.2000 H 0 0 0 0 0 0 1.3621 -0.6679 -1.1014 H 0 0 0 0 0 0 1.4848 -0.6690 0.6487 H 0 0 0 0 0 0 0.3406 -2.9148 0.7181 H 0 0 0 0 0 0 0.2475 -2.9145 -1.0341 H 0 0 0 0 0 0 0.7857 -5.3717 0.9699 H 0 0 0 0 0 0 0.4136 -5.2906 -0.7558 H 0 0 0 0 0 0 1.7420 -7.1609 -1.2674 H 0 0 0 0 0 0 1.2964 -7.6342 0.3703 H 0 0 0 0 0 0 3.9257 -7.4304 -0.3080 H 0 0 0 0 0 0 3.3777 -6.8232 1.2530 H 0 0 0 0 0 0 3.9973 -5.2125 -1.2312 H 0 0 0 0 0 0 4.3352 -4.8189 0.4550 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 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 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 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00541224 > -34.7732 > 0.000133731 > 1 > ZINC00541224-183 $$$$ ZINC00541323 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5586 8.5909 0.2540 C 0 0 0 0 0 0 3.5314 7.6229 0.2239 C 0 0 0 0 0 0 3.8494 6.2375 0.1784 C 0 0 0 0 0 0 5.1375 5.8068 0.1633 N 0 0 0 0 0 0 6.1049 6.7349 0.1921 C 0 0 0 0 0 0 5.8641 8.0912 0.2362 C 0 0 0 0 0 0 7.1052 8.7326 0.2555 N 0 0 0 0 0 0 7.2493 9.7293 0.2875 H 0 0 0 0 0 0 8.0789 7.8110 0.2246 C 0 0 0 0 0 0 9.2820 8.0359 0.2304 O 0 0 0 0 0 0 7.4931 6.6059 0.1863 N 0 0 0 0 0 0 7.9688 5.7204 0.1570 H 0 0 0 0 0 0 2.7266 5.3718 0.1521 N 0 0 0 0 0 0 2.6765 4.0289 0.1029 C 0 0 0 0 0 0 3.6506 3.2793 0.0681 O 0 0 0 0 0 0 1.2672 3.4383 0.0900 C 0 0 0 0 0 0 1.2552 1.8966 0.0457 C 0 0 0 0 0 0 -0.1563 1.3167 0.0498 C 0 0 0 0 0 0 -1.1393 2.0552 0.0675 O 0 0 0 0 0 0 -0.2483 -0.0185 0.0356 N 0 0 0 0 0 0 -1.4965 -0.7728 0.0322 C 0 0 0 0 0 0 -2.0073 -0.9792 1.4727 C 0 0 0 0 0 0 -3.2814 -1.8389 1.5005 C 0 0 0 0 0 0 -3.0628 -3.1870 0.7955 C 0 0 0 0 0 0 -2.5599 -2.9829 -0.6424 C 0 0 0 0 0 0 -1.2830 -2.1272 -0.6708 C 0 0 0 0 0 0 4.3481 9.6497 0.2885 H 0 0 0 0 0 0 2.5048 7.9573 0.2358 H 0 0 0 0 0 0 1.8313 5.8279 0.1733 H 0 0 0 0 0 0 0.7314 3.8337 -0.7741 H 0 0 0 0 0 0 0.7375 3.7832 0.9793 H 0 0 0 0 0 0 1.7974 1.4969 0.9039 H 0 0 0 0 0 0 1.7727 1.5472 -0.8488 H 0 0 0 0 0 0 0.6112 -0.5450 0.0231 H 0 0 0 0 0 0 -2.2491 -0.2138 -0.5294 H 0 0 0 0 0 0 -1.2355 -1.4566 2.0779 H 0 0 0 0 0 0 -2.2107 -0.0133 1.9379 H 0 0 0 0 0 0 -4.0947 -1.2986 1.0138 H 0 0 0 0 0 0 -3.5960 -2.0036 2.5317 H 0 0 0 0 0 0 -3.9924 -3.7578 0.7877 H 0 0 0 0 0 0 -2.3413 -3.7825 1.3569 H 0 0 0 0 0 0 -3.3368 -2.4992 -1.2363 H 0 0 0 0 0 0 -2.3712 -3.9492 -1.1114 H 0 0 0 0 0 0 -0.9752 -1.9673 -1.7052 H 0 0 0 0 0 0 -0.4741 -2.6766 -0.1871 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 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 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 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00541323 > -60.1202 > 0.000135348 > 1 > ZINC00541323-184 $$$$ ZINC00541648 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2501 4.2727 -0.0475 C 0 0 0 0 0 0 -1.2581 3.2717 -0.1315 C 0 0 0 0 0 0 -1.6148 1.8972 -0.0549 C 0 0 0 0 0 0 -2.9069 1.5084 0.1007 N 0 0 0 0 0 0 -3.8407 2.4676 0.1792 C 0 0 0 0 0 0 -3.5616 3.8155 0.1116 C 0 0 0 0 0 0 -4.7756 4.4970 0.2291 N 0 0 0 0 0 0 -4.8895 5.4981 0.2148 H 0 0 0 0 0 0 -5.7699 3.6074 0.3645 C 0 0 0 0 0 0 -6.9584 3.8713 0.4905 O 0 0 0 0 0 0 -5.2234 2.3837 0.3363 N 0 0 0 0 0 0 -5.7224 1.5142 0.4154 H 0 0 0 0 0 0 -0.5249 0.9949 -0.1519 N 0 0 0 0 0 0 -0.5170 -0.3495 -0.1268 C 0 0 0 0 0 0 -1.5089 -1.0672 -0.0132 O 0 0 0 0 0 0 0.8650 -0.9892 -0.2562 C 0 0 0 0 0 0 0.8280 -2.5306 -0.1758 C 0 0 0 0 0 0 2.2144 -3.1750 -0.2880 C 0 0 0 0 0 0 3.1915 -2.4440 -0.4543 O 0 0 0 0 0 0 2.3288 -4.5206 -0.1988 N 0 0 0 0 0 0 1.2134 -5.4680 -0.0671 C 0 0 0 0 0 0 1.2195 -6.4402 -1.2588 C 0 0 0 0 0 0 2.4794 -7.0960 -1.3344 O 0 0 0 0 0 0 3.5593 -6.1881 -1.5187 C 0 0 0 0 0 0 3.6183 -5.2097 -0.3346 C 0 0 0 0 0 0 -2.0100 5.3243 -0.1027 H 0 0 0 0 0 0 -0.2286 3.5730 -0.2550 H 0 0 0 0 0 0 0.3785 1.4229 -0.2553 H 0 0 0 0 0 0 1.3026 -0.6806 -1.2067 H 0 0 0 0 0 0 1.5058 -0.5954 0.5342 H 0 0 0 0 0 0 0.3784 -2.8318 0.7714 H 0 0 0 0 0 0 0.1970 -2.9184 -0.9766 H 0 0 0 0 0 0 1.3405 -6.0265 0.8612 H 0 0 0 0 0 0 0.2342 -4.9972 0.0030 H 0 0 0 0 0 0 1.0121 -5.9144 -2.1924 H 0 0 0 0 0 0 0.4385 -7.1911 -1.1364 H 0 0 0 0 0 0 3.4436 -5.6513 -2.4619 H 0 0 0 0 0 0 4.4889 -6.7537 -1.5866 H 0 0 0 0 0 0 4.4561 -4.5246 -0.4736 H 0 0 0 0 0 0 3.8253 -5.7542 0.5873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00541648 > -48.8638 > 0.000140001 > 1 > ZINC00541648-185 $$$$ ZINC00543469 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -2.8796 1.7138 -0.0361 C 0 0 0 0 0 0 -1.9528 1.1403 1.0458 C 0 0 0 0 0 0 -0.9727 2.1704 1.6504 C 0 0 1 0 0 0 -0.4642 2.6497 0.8111 H 0 0 0 0 0 0 -1.7259 3.2792 2.4237 C 0 0 0 0 0 0 0.1213 1.4460 2.4867 C 0 0 1 0 0 0 0.5340 0.6150 1.9114 H 0 0 0 0 0 0 1.2702 2.4137 2.8372 C 0 0 0 0 0 0 1.3945 2.9783 3.9266 O 0 0 0 0 0 0 2.0789 2.5858 1.7848 O 0 0 0 0 0 0 3.2039 3.4359 1.9151 C 0 0 0 0 0 0 -0.4747 0.9358 3.7185 N 0 0 0 0 0 0 0.0341 -0.0920 4.4013 C 0 0 0 0 0 0 0.9603 -0.7743 3.9745 O 0 0 0 0 0 0 -0.5701 -0.2656 5.5866 N 0 0 0 0 0 0 -0.3173 -1.2609 6.5689 C 0 0 0 0 0 0 -0.7180 -0.9794 7.8942 C 0 0 0 0 0 0 -0.5153 -1.9267 8.9174 C 0 0 0 0 0 0 0.0779 -3.1654 8.6140 C 0 0 0 0 0 0 0.4703 -3.4668 7.2968 C 0 0 0 0 0 0 0.2691 -2.5180 6.2744 C 0 0 0 0 0 0 0.3388 -4.3506 9.9304 S 0 0 0 0 0 0 -0.8690 -4.4325 10.7613 O 0 0 0 0 0 0 0.9675 -5.5542 9.3712 O 0 0 0 0 0 0 1.5297 -3.5946 10.8762 N 0 0 0 0 0 0 -2.3096 2.1857 -0.8370 H 0 0 0 0 0 0 -3.4823 0.9232 -0.4840 H 0 0 0 0 0 0 -3.5688 2.4540 0.3696 H 0 0 0 0 0 0 -2.5527 0.6816 1.8329 H 0 0 0 0 0 0 -1.3797 0.3263 0.5987 H 0 0 0 0 0 0 -2.3602 2.8706 3.2099 H 0 0 0 0 0 0 -1.0425 3.9926 2.8847 H 0 0 0 0 0 0 -2.3675 3.8566 1.7585 H 0 0 0 0 0 0 3.7599 3.4634 0.9783 H 0 0 0 0 0 0 2.8962 4.4533 2.1601 H 0 0 0 0 0 0 3.8727 3.0765 2.6985 H 0 0 0 0 0 0 -1.1990 1.5021 4.1214 H 0 0 0 0 0 0 -1.2450 0.4315 5.8473 H 0 0 0 0 0 0 -1.1748 -0.0322 8.1419 H 0 0 0 0 0 0 -0.8106 -1.7176 9.9356 H 0 0 0 0 0 0 0.9200 -4.4232 7.0730 H 0 0 0 0 0 0 0.5679 -2.7781 5.2692 H 0 0 0 0 0 0 2.4189 -3.6551 10.3853 H 0 0 0 0 0 0 1.5805 -4.0833 11.7670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00543469 > 3_R_6_2_5_4 > 6_S_12_8_3_7 > -48.387 > 0.000144023 > 1 > 3_R_6_2_5_4 > 6_S_12_8_3_7 > 3_R_6_2_5_4 > 6_S_12_8_3_7 > ZINC00543469-186 $$$$ ZINC00544355 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.9452 -6.0385 0.1222 C 0 0 0 0 0 0 3.6330 -4.6617 0.1045 C 0 0 0 0 0 0 2.2779 -4.2309 0.1313 C 0 0 0 0 0 0 1.2526 -5.1208 0.1743 N 0 0 0 0 0 0 1.5609 -6.4257 0.1908 C 0 0 0 0 0 0 2.8516 -6.9082 0.1666 C 0 0 0 0 0 0 2.7739 -8.3029 0.1946 N 0 0 0 0 0 0 3.5594 -8.9339 0.1862 H 0 0 0 0 0 0 1.4854 -8.6725 0.2347 C 0 0 0 0 0 0 1.0680 -9.8226 0.2669 O 0 0 0 0 0 0 0.7447 -7.5552 0.2329 N 0 0 0 0 0 0 -0.2598 -7.5145 0.2580 H 0 0 0 0 0 0 2.1022 -2.8239 0.1095 N 0 0 0 0 0 0 0.9704 -2.0980 0.1251 C 0 0 0 0 0 0 -0.1704 -2.5553 0.1630 O 0 0 0 0 0 0 1.1762 -0.5841 0.0915 C 0 0 0 0 0 0 -0.1472 0.2083 0.1108 C 0 0 0 0 0 0 0.0667 1.7192 0.0771 C 0 0 0 0 0 0 1.2021 2.1907 0.0390 O 0 0 0 0 0 0 -1.0390 2.4732 0.0914 N 0 0 0 0 0 0 -1.0637 3.8999 0.0654 C 0 0 0 0 0 0 -2.1640 4.6018 0.8332 C 0 0 0 0 0 0 -2.2027 4.5738 -0.6704 C 0 0 0 0 0 0 4.9642 -6.3957 0.1026 H 0 0 0 0 0 0 4.4426 -3.9481 0.0703 H 0 0 0 0 0 0 2.9502 -2.2854 0.0777 H 0 0 0 0 0 0 1.7429 -0.3297 -0.8054 H 0 0 0 0 0 0 1.7880 -0.2969 0.9479 H 0 0 0 0 0 0 -0.7161 -0.0424 1.0073 H 0 0 0 0 0 0 -0.7612 -0.0751 -0.7454 H 0 0 0 0 0 0 -1.9256 1.9946 0.1232 H 0 0 0 0 0 0 -0.1023 4.4127 0.0311 H 0 0 0 0 0 0 -2.8891 3.9907 1.3674 H 0 0 0 0 0 0 -1.9144 5.5474 1.3114 H 0 0 0 0 0 0 -1.9789 5.5006 -1.1957 H 0 0 0 0 0 0 -2.9537 3.9439 -1.1434 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00544355 > -49.4788 > 6.04455e-05 > 1 > ZINC00544355-187 $$$$ ZINC00545277 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 3.1684 -0.2077 -2.1230 C 0 0 0 0 0 0 2.2411 0.2083 -0.9693 C 0 0 0 0 0 0 1.8848 1.7040 -0.9794 C 0 0 0 0 0 0 2.2020 2.4117 -1.9371 O 0 0 0 0 0 0 1.1649 2.3055 0.2550 C 0 0 1 0 0 0 0.6761 3.7456 -0.0027 C 0 0 0 0 0 0 -0.6557 3.5649 -0.7380 C 0 0 1 0 0 0 -0.4819 3.4180 -1.8052 H 0 0 0 0 0 0 -1.1424 2.3535 -0.1894 O 0 0 0 0 0 0 -0.1893 1.6051 0.3763 C 0 0 0 0 0 0 -0.3564 0.5266 0.9434 O 0 0 0 0 0 0 -1.6525 4.7066 -0.5108 C 0 0 0 0 0 0 1.9940 2.1734 1.5687 C 0 0 0 0 0 0 3.2982 2.9389 1.5653 C 0 0 0 0 0 0 3.2774 4.1350 2.0451 N 0 0 0 0 0 0 4.4046 4.8995 1.9963 N 0 0 0 0 0 0 4.5393 6.1395 2.4764 C 0 0 0 0 0 0 5.5672 6.7873 2.3799 O 0 0 0 0 0 0 3.4609 6.6136 3.0724 N 0 0 0 0 0 0 4.5343 2.2925 0.9763 C 0 0 0 0 0 0 2.7029 -0.0208 -3.0918 H 0 0 0 0 0 0 4.1093 0.3432 -2.0939 H 0 0 0 0 0 0 3.4030 -1.2707 -2.0687 H 0 0 0 0 0 0 2.7118 -0.0425 -0.0202 H 0 0 0 0 0 0 1.3182 -0.3696 -1.0230 H 0 0 0 0 0 0 0.5194 4.2640 0.9444 H 0 0 0 0 0 0 1.3743 4.3548 -0.5787 H 0 0 0 0 0 0 -1.2634 5.6478 -0.8999 H 0 0 0 0 0 0 -2.5958 4.5027 -1.0182 H 0 0 0 0 0 0 -1.8692 4.8438 0.5489 H 0 0 0 0 0 0 1.3792 2.5196 2.4018 H 0 0 0 0 0 0 2.1894 1.1261 1.8006 H 0 0 0 0 0 0 5.2046 4.4939 1.5333 H 0 0 0 0 0 0 2.6586 6.0096 3.1174 H 0 0 0 0 0 0 3.4913 7.5392 3.4617 H 0 0 0 0 0 0 4.5511 2.3998 -0.1083 H 0 0 0 0 0 0 5.4644 2.7052 1.3658 H 0 0 0 0 0 0 4.5553 1.2273 1.2063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00545277 > 5_R_10_3_6_13 > 7_S_9_6_12_8 > -58.7281 > 9.30427e-05 > 1 > 5_R_10_3_6_13 > 7_S_9_6_12_8 > 5_R_10_3_6_13 > 7_S_9_6_12_8 > ZINC00545277-188 $$$$ ZINC00547469 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9933 4.0686 -2.0193 C 0 0 0 0 0 0 -0.1660 3.9892 -1.2023 O 0 0 0 0 0 0 -0.1004 3.2255 -0.0552 C 0 0 0 0 0 0 1.0584 2.5449 0.3945 C 0 0 0 0 0 0 1.0253 1.7756 1.5779 C 0 0 0 0 0 0 -0.1681 1.7054 2.3316 C 0 0 0 0 0 0 -1.3216 2.3811 1.8935 C 0 0 0 0 0 0 -1.2815 3.1320 0.7059 C 0 0 0 0 0 0 -2.3908 3.7872 0.2718 O 0 0 0 0 0 0 2.2480 1.0802 2.0186 C 0 0 0 0 0 0 2.3336 -0.1674 2.3329 N 0 0 0 0 0 0 1.2612 -0.9820 2.1636 N 0 0 0 0 0 0 1.2709 -2.2983 2.4227 C 0 0 0 0 0 0 2.2461 -2.9029 2.8678 O 0 0 0 0 0 0 -0.0002 -3.0727 2.1010 C 0 0 0 0 0 0 -0.0191 -3.4203 0.6959 N 0 0 0 0 0 0 0.7831 -4.2007 -0.0387 C 0 0 0 0 0 0 0.3924 -4.2448 -1.2988 N 0 0 0 0 0 0 -0.7244 -3.4257 -1.3165 N 0 0 0 0 0 0 -0.9740 -2.9339 -0.1349 N 0 0 0 0 0 0 1.8792 -4.8536 0.4909 N 0 0 0 0 0 0 1.2960 3.0845 -2.3799 H 0 0 0 0 0 0 0.7777 4.6860 -2.8914 H 0 0 0 0 0 0 1.8256 4.5309 -1.4869 H 0 0 0 0 0 0 1.9820 2.5929 -0.1622 H 0 0 0 0 0 0 -0.1999 1.1460 3.2562 H 0 0 0 0 0 0 -2.2355 2.3312 2.4678 H 0 0 0 0 0 0 -2.1851 4.2340 -0.5389 H 0 0 0 0 0 0 3.1600 1.6763 2.0705 H 0 0 0 0 0 0 0.4416 -0.5471 1.7625 H 0 0 0 0 0 0 -0.0331 -3.9924 2.6855 H 0 0 0 0 0 0 -0.8853 -2.4885 2.3536 H 0 0 0 0 0 0 2.2613 -4.5459 1.3792 H 0 0 0 0 0 0 2.5252 -5.2882 -0.1490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547469 > -22.2544 > 8.70845e-05 > 1 > ZINC00547469-189 $$$$ ZINC00547472 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.6708 1.5209 -0.9507 C 0 0 0 0 0 0 -0.3960 1.7038 -0.1189 C 0 0 0 0 0 0 -0.7054 1.9439 1.2793 N 0 0 0 0 0 0 -0.8049 3.1384 1.9694 C 0 0 0 0 0 0 -1.1210 2.8268 3.2680 C 0 0 0 0 0 0 -1.2080 1.3990 3.2633 C 0 0 0 0 0 0 -0.9583 0.8863 2.0705 N 0 0 0 0 0 0 -1.5308 0.4604 4.3920 C 0 0 0 0 0 0 -1.3199 3.7639 4.3801 C 0 0 0 0 0 0 -1.6375 3.3579 5.5561 N 0 0 0 0 0 0 -1.7972 4.2942 6.5184 N 0 0 0 0 0 0 -2.1928 4.0108 7.7691 C 0 0 0 0 0 0 -2.4610 2.8757 8.1623 O 0 0 0 0 0 0 -2.3494 5.1839 8.7276 C 0 0 0 0 0 0 -3.6362 5.8151 8.5256 N 0 0 0 0 0 0 -4.8853 5.3631 8.6922 C 0 0 0 0 0 0 -5.7773 6.2891 8.3937 N 0 0 0 0 0 0 -5.0010 7.3726 8.0172 N 0 0 0 0 0 0 -3.7288 7.0973 8.0939 N 0 0 0 0 0 0 -5.1642 4.0783 9.1158 N 0 0 0 0 0 0 -0.5824 4.4571 1.2965 C 0 0 0 0 0 0 -2.3037 2.4071 -0.9045 H 0 0 0 0 0 0 -1.4311 1.3314 -1.9968 H 0 0 0 0 0 0 -2.2541 0.6754 -0.5837 H 0 0 0 0 0 0 0.2280 0.8114 -0.1877 H 0 0 0 0 0 0 0.2012 2.5298 -0.5044 H 0 0 0 0 0 0 -0.8089 0.5624 5.2019 H 0 0 0 0 0 0 -2.5191 0.6693 4.8012 H 0 0 0 0 0 0 -1.5201 -0.5805 4.0678 H 0 0 0 0 0 0 -1.1901 4.8282 4.1808 H 0 0 0 0 0 0 -1.6292 5.2499 6.2400 H 0 0 0 0 0 0 -2.2952 4.8313 9.7578 H 0 0 0 0 0 0 -1.5495 5.9107 8.5852 H 0 0 0 0 0 0 -4.4457 3.3643 9.0558 H 0 0 0 0 0 0 -6.1190 3.7595 9.0639 H 0 0 0 0 0 0 -1.1036 4.4976 0.3398 H 0 0 0 0 0 0 -0.9495 5.2859 1.9001 H 0 0 0 0 0 0 0.4793 4.6191 1.1107 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 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00547472 > -35.4018 > 5.35918e-05 > 1 > ZINC00547472-190 $$$$ ZINC00547566 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.1562 2.7843 2.0205 C 0 0 0 0 0 0 -1.1159 1.9887 1.4701 O 0 0 0 0 0 0 -0.6032 2.3503 0.2408 C 0 0 0 0 0 0 -1.0644 3.4464 -0.5275 C 0 0 0 0 0 0 -0.4834 3.7288 -1.7778 C 0 0 0 0 0 0 0.5672 2.9297 -2.2656 C 0 0 0 0 0 0 1.0587 1.8445 -1.5038 C 0 0 0 0 0 0 0.4488 1.5552 -0.2582 C 0 0 0 0 0 0 0.8531 0.5080 0.5177 O 0 0 0 0 0 0 2.1616 0.9996 -2.0137 C 0 0 0 0 0 0 3.2663 1.4148 -2.5377 N 0 0 0 0 0 0 3.5629 2.7382 -2.5326 N 0 0 0 0 0 0 4.7021 3.2559 -3.0159 C 0 0 0 0 0 0 5.5993 2.5873 -3.5276 O 0 0 0 0 0 0 4.8852 4.7612 -2.8778 C 0 0 0 0 0 0 5.2628 5.0895 -1.5198 N 0 0 0 0 0 0 6.3399 4.7670 -0.7933 C 0 0 0 0 0 0 6.2821 5.2950 0.4152 N 0 0 0 0 0 0 5.0779 5.9795 0.4089 N 0 0 0 0 0 0 4.4687 5.8621 -0.7379 N 0 0 0 0 0 0 7.3598 3.9731 -1.2814 N 0 0 0 0 0 0 -1.8326 3.8149 2.1729 H 0 0 0 0 0 0 -3.0442 2.7737 1.3870 H 0 0 0 0 0 0 -2.4413 2.3823 2.9927 H 0 0 0 0 0 0 -1.8686 4.0794 -0.1845 H 0 0 0 0 0 0 -0.8513 4.5567 -2.3673 H 0 0 0 0 0 0 0.9844 3.1432 -3.2397 H 0 0 0 0 0 0 0.3356 0.5060 1.3128 H 0 0 0 0 0 0 2.0254 -0.0786 -1.9206 H 0 0 0 0 0 0 2.8879 3.3309 -2.0703 H 0 0 0 0 0 0 5.6735 5.1038 -3.5484 H 0 0 0 0 0 0 3.9690 5.2863 -3.1487 H 0 0 0 0 0 0 7.2049 3.4034 -2.1060 H 0 0 0 0 0 0 8.0538 3.6407 -0.6304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547566 > -12.4941 > 0.000112441 > 1 > ZINC00547566-191 $$$$ ZINC00547790 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.4102 3.6925 1.7929 C 0 0 0 0 0 0 -2.3210 3.8036 0.8895 O 0 0 0 0 0 0 -1.1685 3.0935 1.1528 C 0 0 0 0 0 0 -0.9964 2.2763 2.2973 C 0 0 0 0 0 0 0.2073 1.5784 2.5023 C 0 0 0 0 0 0 1.2565 1.6789 1.5650 C 0 0 0 0 0 0 1.0944 2.5032 0.4338 C 0 0 0 0 0 0 -0.1155 3.2089 0.2158 C 0 0 0 0 0 0 -0.3378 4.0223 -0.8761 O 0 0 0 0 0 0 0.6703 4.1185 -1.8708 C 0 0 0 0 0 0 2.5318 0.9645 1.7589 C 0 0 0 0 0 0 2.6629 -0.2906 2.0240 N 0 0 0 0 0 0 1.5726 -1.0988 2.0297 N 0 0 0 0 0 0 1.6184 -2.4175 2.2721 C 0 0 0 0 0 0 2.6528 -3.0324 2.5297 O 0 0 0 0 0 0 0.3037 -3.1807 2.1826 C 0 0 0 0 0 0 0.0150 -3.5037 0.8015 N 0 0 0 0 0 0 0.6601 -4.2693 -0.0875 C 0 0 0 0 0 0 0.0319 -4.2951 -1.2481 N 0 0 0 0 0 0 -1.0680 -3.4806 -1.0352 N 0 0 0 0 0 0 -1.0841 -3.0090 0.1804 N 0 0 0 0 0 0 1.8378 -4.9275 0.2090 N 0 0 0 0 0 0 -3.1441 4.0585 2.7853 H 0 0 0 0 0 0 -4.2395 4.2997 1.4302 H 0 0 0 0 0 0 -3.7639 2.6634 1.8673 H 0 0 0 0 0 0 -1.7735 2.1751 3.0390 H 0 0 0 0 0 0 0.3276 0.9778 3.3932 H 0 0 0 0 0 0 1.9125 2.5758 -0.2664 H 0 0 0 0 0 0 0.8886 3.1458 -2.3139 H 0 0 0 0 0 0 0.3233 4.7731 -2.6702 H 0 0 0 0 0 0 1.5880 4.5493 -1.4683 H 0 0 0 0 0 0 3.4436 1.5545 1.6571 H 0 0 0 0 0 0 0.6999 -0.6546 1.7796 H 0 0 0 0 0 0 0.3748 -4.1105 2.7473 H 0 0 0 0 0 0 -0.5128 -2.5972 2.6085 H 0 0 0 0 0 0 2.3838 -4.6383 1.0140 H 0 0 0 0 0 0 2.3474 -5.3510 -0.5504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00547790 > -8.40985 > 6.61423e-05 > 1 > ZINC00547790-192 $$$$ ZINC00547843 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3734 1.2991 3.6993 C 0 0 0 0 0 0 -1.8458 2.1307 2.6770 O 0 0 0 0 0 0 -0.6585 1.7642 2.0784 C 0 0 0 0 0 0 0.0348 0.5674 2.3833 C 0 0 0 0 0 0 1.2390 0.2523 1.7300 C 0 0 0 0 0 0 1.7691 1.1232 0.7553 C 0 0 0 0 0 0 1.0915 2.3234 0.4623 C 0 0 0 0 0 0 -0.1254 2.6493 1.1127 C 0 0 0 0 0 0 -0.8413 3.8013 0.8587 O 0 0 0 0 0 0 -0.3356 4.7207 -0.0971 C 0 0 0 0 0 0 3.0329 0.8200 0.0577 C 0 0 0 0 0 0 3.3366 -0.2996 -0.5054 N 0 0 0 0 0 0 2.4004 -1.2763 -0.6093 N 0 0 0 0 0 0 2.6521 -2.5293 -1.0255 C 0 0 0 0 0 0 3.7671 -2.9064 -1.3849 O 0 0 0 0 0 0 1.4758 -3.5088 -1.0842 C 0 0 0 0 0 0 0.5629 -3.3689 0.0375 N 0 0 3 0 0 0 -0.4602 -2.4851 0.0459 N 0 0 0 0 0 0 -0.9681 -2.7573 1.2307 C 0 0 0 0 0 0 -0.3074 -3.7149 1.9293 N 0 0 0 0 0 0 0.6637 -4.1029 1.1663 N 0 0 0 0 0 0 -2.0857 -2.1107 1.7459 N 0 0 0 0 0 0 -1.6771 1.1999 4.5331 H 0 0 0 0 0 0 -3.2892 1.7450 4.0870 H 0 0 0 0 0 0 -2.6257 0.3093 3.3178 H 0 0 0 0 0 0 -0.3393 -0.1324 3.1149 H 0 0 0 0 0 0 1.7572 -0.6608 1.9897 H 0 0 0 0 0 0 1.5184 2.9818 -0.2785 H 0 0 0 0 0 0 -1.0151 5.5697 -0.1717 H 0 0 0 0 0 0 0.6411 5.1064 0.1978 H 0 0 0 0 0 0 -0.2646 4.2686 -1.0872 H 0 0 0 0 0 0 3.7718 1.6210 0.0134 H 0 0 0 0 0 0 1.4627 -1.0151 -0.3301 H 0 0 0 0 0 0 0.9262 -3.3547 -2.0124 H 0 0 0 0 0 0 1.8566 -4.5306 -1.1015 H 0 0 0 0 0 0 -2.6570 -1.5946 1.0955 H 0 0 0 0 0 0 -2.5457 -2.5605 2.5219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00547843 > -8.86751 > 6.67105e-05 > 1 > ZINC00547843-193 $$$$ ZINC00547875 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.4179 4.2754 -0.5200 C 0 0 0 0 0 0 -3.1614 3.4601 -0.2103 C 0 0 0 0 0 0 -2.2922 3.5376 -1.3308 O 0 0 0 0 0 0 -1.0791 2.8854 -1.2597 C 0 0 0 0 0 0 -0.6423 2.1092 -0.1583 C 0 0 0 0 0 0 0.6229 1.4877 -0.1834 C 0 0 0 0 0 0 1.4732 1.6355 -1.2994 C 0 0 0 0 0 0 1.0279 2.3900 -2.4072 C 0 0 0 0 0 0 -0.2321 3.0123 -2.3767 C 0 0 0 0 0 0 -0.6543 3.7563 -3.4343 O 0 0 0 0 0 0 2.7946 0.9805 -1.2917 C 0 0 0 0 0 0 3.9165 1.5315 -1.6107 N 0 0 0 0 0 0 3.9622 2.8567 -1.9009 N 0 0 0 0 0 0 5.0872 3.5246 -2.1961 C 0 0 0 0 0 0 6.2028 3.0064 -2.2386 O 0 0 0 0 0 0 4.9514 5.0204 -2.4485 C 0 0 0 0 0 0 4.9589 5.7333 -1.1884 N 0 0 0 0 0 0 5.8972 5.8566 -0.2414 C 0 0 0 0 0 0 5.4815 6.6167 0.7547 N 0 0 0 0 0 0 4.1975 6.9697 0.3737 N 0 0 0 0 0 0 3.8822 6.4491 -0.7795 N 0 0 0 0 0 0 7.1311 5.2418 -0.3279 N 0 0 0 0 0 0 -4.9297 3.8862 -1.4004 H 0 0 0 0 0 0 -5.1181 4.2455 0.3149 H 0 0 0 0 0 0 -4.1691 5.3197 -0.7105 H 0 0 0 0 0 0 -3.4368 2.4229 -0.0123 H 0 0 0 0 0 0 -2.6740 3.8615 0.6797 H 0 0 0 0 0 0 -1.2570 1.9777 0.7189 H 0 0 0 0 0 0 0.9431 0.9048 0.6690 H 0 0 0 0 0 0 1.6438 2.4880 -3.2899 H 0 0 0 0 0 0 -1.5212 4.0908 -3.2419 H 0 0 0 0 0 0 2.8216 -0.0619 -0.9716 H 0 0 0 0 0 0 3.0800 3.3468 -1.8431 H 0 0 0 0 0 0 5.7888 5.3729 -3.0509 H 0 0 0 0 0 0 4.0346 5.2396 -2.9965 H 0 0 0 0 0 0 7.2538 4.4652 -0.9698 H 0 0 0 0 0 0 7.7166 5.2418 0.4923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00547875 > -23.9326 > 8.87644e-05 > 1 > ZINC00547875-194 $$$$ ZINC00547952 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.3974 4.5316 -2.8869 C 0 0 0 0 0 0 -2.5109 3.5655 -2.0994 C 0 0 0 0 0 0 -1.1550 3.8479 -2.4138 O 0 0 0 0 0 0 -0.1743 3.0968 -1.8001 C 0 0 0 0 0 0 -0.4173 2.0422 -0.8874 C 0 0 0 0 0 0 0.6602 1.3359 -0.3164 C 0 0 0 0 0 0 1.9926 1.6731 -0.6355 C 0 0 0 0 0 0 2.2350 2.7152 -1.5589 C 0 0 0 0 0 0 1.1561 3.4188 -2.1268 C 0 0 0 0 0 0 1.3696 4.4294 -3.0139 O 0 0 0 0 0 0 3.0863 0.8964 -0.0214 C 0 0 0 0 0 0 4.1473 1.3691 0.5386 N 0 0 0 0 0 0 4.3159 2.7088 0.6718 N 0 0 0 0 0 0 5.3762 3.2822 1.2675 C 0 0 0 0 0 0 6.2792 2.6372 1.8003 O 0 0 0 0 0 0 5.4132 4.8126 1.3149 C 0 0 0 0 0 0 5.2467 5.4160 0.0040 N 0 0 3 0 0 0 4.0616 5.4454 -0.6451 N 0 0 0 0 0 0 4.4332 6.0777 -1.7399 C 0 0 0 0 0 0 5.7410 6.4418 -1.7732 N 0 0 0 0 0 0 6.2534 6.0225 -0.6607 N 0 0 0 0 0 0 3.5712 6.3275 -2.7989 N 0 0 0 0 0 0 -3.1755 5.5667 -2.6263 H 0 0 0 0 0 0 -3.2454 4.4156 -3.9602 H 0 0 0 0 0 0 -4.4520 4.3526 -2.6771 H 0 0 0 0 0 0 -2.7589 2.5376 -2.3688 H 0 0 0 0 0 0 -2.6894 3.6924 -1.0304 H 0 0 0 0 0 0 -1.4196 1.7546 -0.6098 H 0 0 0 0 0 0 0.4563 0.5335 0.3790 H 0 0 0 0 0 0 3.2451 2.9697 -1.8470 H 0 0 0 0 0 0 0.5179 4.7438 -3.2961 H 0 0 0 0 0 0 2.9707 -0.1881 -0.0262 H 0 0 0 0 0 0 3.5977 3.2920 0.2596 H 0 0 0 0 0 0 4.6251 5.1760 1.9737 H 0 0 0 0 0 0 6.3636 5.1402 1.7382 H 0 0 0 0 0 0 2.7624 5.7124 -2.8585 H 0 0 0 0 0 0 4.0125 6.5687 -3.6710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00547952 > -24.7636 > 0.000109349 > 1 > ZINC00547952-195 $$$$ ZINC00547981 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.5777 4.5154 0.1967 C 0 0 0 0 0 0 -0.9710 3.5438 1.1553 O 0 0 0 0 0 0 -0.1701 2.4322 1.3185 C 0 0 0 0 0 0 1.0201 2.1827 0.5906 C 0 0 0 0 0 0 1.7662 1.0055 0.8159 C 0 0 0 0 0 0 1.3378 0.0862 1.7997 C 0 0 0 0 0 0 0.1608 0.3298 2.5299 C 0 0 0 0 0 0 -0.5883 1.4923 2.2800 C 0 0 0 0 0 0 -1.7367 1.7310 2.9681 O 0 0 0 0 0 0 2.9940 0.7713 0.0342 C 0 0 0 0 0 0 3.2810 -0.3051 -0.6149 N 0 0 0 0 0 0 2.3637 -1.3015 -0.7089 N 0 0 0 0 0 0 2.5879 -2.4879 -1.2994 C 0 0 0 0 0 0 3.6592 -2.7829 -1.8286 O 0 0 0 0 0 0 1.4273 -3.4868 -1.3464 C 0 0 0 0 0 0 0.7019 -3.5763 -0.0904 N 0 0 3 0 0 0 -0.2368 -2.6770 0.2829 N 0 0 0 0 0 0 -0.5880 -3.2031 1.4393 C 0 0 0 0 0 0 0.0776 -4.3371 1.7765 N 0 0 0 0 0 0 0.8939 -4.5726 0.7999 N 0 0 0 0 0 0 -1.5496 -2.6397 2.2699 N 0 0 0 0 0 0 0.3944 4.9462 0.4408 H 0 0 0 0 0 0 -0.5443 4.0933 -0.8087 H 0 0 0 0 0 0 -1.3043 5.3278 0.1880 H 0 0 0 0 0 0 1.3705 2.8775 -0.1574 H 0 0 0 0 0 0 1.9112 -0.8077 2.0036 H 0 0 0 0 0 0 -0.1687 -0.3760 3.2790 H 0 0 0 0 0 0 -2.0906 2.5648 2.6882 H 0 0 0 0 0 0 3.7154 1.5884 -0.0027 H 0 0 0 0 0 0 1.4603 -1.1112 -0.2916 H 0 0 0 0 0 0 0.7344 -3.1966 -2.1357 H 0 0 0 0 0 0 1.8109 -4.4750 -1.6032 H 0 0 0 0 0 0 -2.1163 -1.8812 1.9238 H 0 0 0 0 0 0 -1.8744 -3.1762 3.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547981 > -22.0097 > 9.40428e-05 > 1 > ZINC00547981-196 $$$$ ZINC00567500 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.3649 6.0014 -8.2092 C 0 0 0 0 0 0 -3.4013 5.0313 -8.1880 O 0 0 0 0 0 0 -3.4677 4.1626 -7.1172 C 0 0 0 0 0 0 -2.5529 4.1744 -6.0345 C 0 0 0 0 0 0 -2.6718 3.2602 -4.9674 C 0 0 0 0 0 0 -3.7225 2.3187 -4.9921 C 0 0 0 0 0 0 -4.6381 2.2978 -6.0594 C 0 0 0 0 0 0 -4.5168 3.2172 -7.1289 C 0 0 0 0 0 0 -5.3740 3.2558 -8.2070 O 0 0 0 0 0 0 -6.4507 2.3223 -8.2612 C 0 0 0 0 0 0 -7.2516 2.5648 -9.5420 C 0 0 0 0 0 0 -8.2312 1.8831 -9.8179 O 0 0 0 0 0 0 -6.8407 3.5432 -10.3404 N 0 0 0 0 0 0 -1.6689 3.3041 -3.8876 C 0 0 0 0 0 0 -1.2300 2.2831 -3.1227 C 0 0 0 0 0 0 -0.2811 2.4078 -2.0441 C 0 0 0 0 0 0 0.2700 3.4232 -1.6178 O 0 0 0 0 0 0 -0.1261 1.1516 -1.5896 N 0 0 0 0 0 0 -0.8736 0.2699 -2.2833 C 0 0 0 0 0 0 -0.9391 -0.9445 -2.1172 O 0 0 0 0 0 0 -1.5413 0.9479 -3.2123 N 0 0 0 0 0 0 0.7500 0.7839 -0.4731 C 0 0 0 0 0 0 0.0737 1.0104 0.8659 C 0 0 0 0 0 0 -0.1848 0.0393 1.7539 C 0 0 0 0 0 0 -2.4314 6.6754 -7.3540 H 0 0 0 0 0 0 -1.3800 5.5328 -8.2267 H 0 0 0 0 0 0 -2.4571 6.6057 -9.1115 H 0 0 0 0 0 0 -1.7393 4.8825 -6.0071 H 0 0 0 0 0 0 -3.8604 1.6190 -4.1819 H 0 0 0 0 0 0 -5.4310 1.5664 -6.0308 H 0 0 0 0 0 0 -6.0770 1.2974 -8.2710 H 0 0 0 0 0 0 -7.1153 2.4450 -7.4047 H 0 0 0 0 0 0 -6.0246 4.0648 -10.0496 H 0 0 0 0 0 0 -7.3396 3.7351 -11.1922 H 0 0 0 0 0 0 -1.2867 4.2904 -3.6570 H 0 0 0 0 0 0 -2.1499 0.5512 -3.9088 H 0 0 0 0 0 0 1.0637 -0.2581 -0.5620 H 0 0 0 0 0 0 1.6643 1.3788 -0.5076 H 0 0 0 0 0 0 -0.2035 2.0297 1.0995 H 0 0 0 0 0 0 -0.6658 0.2593 2.6959 H 0 0 0 0 0 0 0.0784 -0.9897 1.5539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00567500 > -3.17451 > 3.45221e-05 > 1 > ZINC00567500-197 $$$$ ZINC00570817 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -7.7318 0.6238 -3.7813 C 0 0 0 0 0 0 -6.8316 0.6639 -2.5638 C 0 0 0 0 0 0 -5.4331 0.5690 -2.7141 C 0 0 0 0 0 0 -4.5967 0.6032 -1.5816 C 0 0 0 0 0 0 -5.1530 0.7328 -0.2916 C 0 0 0 0 0 0 -6.5522 0.8243 -0.1424 C 0 0 0 0 0 0 -7.3889 0.7897 -1.2749 C 0 0 0 0 0 0 -4.2545 0.7652 0.9274 C 0 0 0 0 0 0 -3.2875 1.8487 0.8639 N 0 0 2 0 0 0 -2.1912 1.6557 1.7371 N 0 0 0 0 0 0 -1.0228 1.0655 1.4532 C 0 0 0 0 0 0 -0.2104 1.0626 2.5138 N 0 0 0 0 0 0 -0.9101 1.7059 3.5327 N 0 0 0 0 0 0 -2.0942 2.0502 3.0147 C 0 0 0 0 0 0 -3.3911 2.9063 3.8478 S 0 0 0 0 0 0 -2.6234 3.0294 5.5006 C 0 0 0 0 0 0 -3.4893 3.7348 6.5436 C 0 0 0 0 0 0 -3.1398 3.7917 7.7148 O 0 0 0 0 0 0 -4.6300 4.2870 6.1461 N 0 0 0 0 0 0 -0.6938 0.4901 0.1167 C 0 0 0 0 0 0 -8.0106 -0.4053 -4.0087 H 0 0 0 0 0 0 -8.6432 1.1977 -3.6113 H 0 0 0 0 0 0 -7.2281 1.0443 -4.6521 H 0 0 0 0 0 0 -4.9961 0.4695 -3.6973 H 0 0 0 0 0 0 -3.5260 0.5323 -1.7058 H 0 0 0 0 0 0 -6.9921 0.9207 0.8396 H 0 0 0 0 0 0 -8.4598 0.8591 -1.1492 H 0 0 0 0 0 0 -3.7356 -0.1937 0.9723 H 0 0 0 0 0 0 -4.8460 0.8504 1.8402 H 0 0 0 0 0 0 -3.7263 2.7105 1.1588 H 0 0 0 0 0 0 -2.3917 2.0282 5.8663 H 0 0 0 0 0 0 -1.6772 3.5663 5.4220 H 0 0 0 0 0 0 -4.8899 4.2162 5.1739 H 0 0 0 0 0 0 -5.2043 4.7551 6.8277 H 0 0 0 0 0 0 -1.3511 -0.3515 -0.1000 H 0 0 0 0 0 0 0.3389 0.1416 0.1004 H 0 0 0 0 0 0 -0.8198 1.2466 -0.6577 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 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00570817 > -24.8123 > 0.000113792 > 1 > 9_R_10_8_30 > 9_R_10_8_30 > ZINC00570817-198 $$$$ ZINC00571853 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.3110 2.6877 0.0783 C 0 0 0 0 0 0 4.7041 2.5407 0.2238 C 0 0 0 0 0 0 5.5460 3.6789 0.2520 C 0 0 0 0 0 0 4.9616 4.9542 0.1386 C 0 0 0 0 0 0 3.5692 5.0991 -0.0105 C 0 0 0 0 0 0 2.7288 3.9677 -0.0479 C 0 0 0 0 0 0 1.2785 4.1750 -0.2124 C 0 0 0 0 0 0 0.3795 3.4782 -0.9432 C 0 0 0 0 0 0 0.5908 2.3829 -1.8713 C 0 0 0 0 0 0 1.6160 1.8076 -2.2247 O 0 0 0 0 0 0 -0.6338 2.1056 -2.3177 N 0 0 0 0 0 0 -1.5785 2.8903 -1.8012 C 0 0 0 0 0 0 -2.7772 2.8469 -2.0458 O 0 0 0 0 0 0 -0.9749 3.7332 -0.9696 N 0 0 0 0 0 0 6.9150 3.6317 0.3885 O 0 0 0 0 0 0 7.5479 2.3561 0.3982 C 0 0 0 0 0 0 9.0750 2.5191 0.4891 C 0 0 0 0 0 0 9.5568 3.6519 0.5307 O 0 0 0 0 0 0 9.8544 1.4117 0.5256 N 0 0 0 0 0 0 9.3809 0.0248 0.4169 C 0 0 0 0 0 0 10.0276 -0.6459 -0.8069 C 0 0 0 0 0 0 11.4432 -0.5683 -0.6993 O 0 0 0 0 0 0 11.9164 0.7729 -0.6501 C 0 0 0 0 0 0 11.3209 1.4847 0.5753 C 0 0 0 0 0 0 2.6949 1.8011 0.0717 H 0 0 0 0 0 0 5.0978 1.5405 0.3125 H 0 0 0 0 0 0 5.5937 5.8301 0.1608 H 0 0 0 0 0 0 3.1515 6.0910 -0.1035 H 0 0 0 0 0 0 0.8870 4.9732 0.4006 H 0 0 0 0 0 0 -0.8255 1.3824 -2.9890 H 0 0 0 0 0 0 -1.4308 4.4513 -0.4306 H 0 0 0 0 0 0 7.2027 1.7793 1.2573 H 0 0 0 0 0 0 7.3039 1.8180 -0.5190 H 0 0 0 0 0 0 9.6701 -0.5117 1.3217 H 0 0 0 0 0 0 8.2990 -0.0736 0.3477 H 0 0 0 0 0 0 9.6939 -0.1750 -1.7332 H 0 0 0 0 0 0 9.7360 -1.6952 -0.8601 H 0 0 0 0 0 0 11.6563 1.2986 -1.5705 H 0 0 0 0 0 0 13.0049 0.7618 -0.5871 H 0 0 0 0 0 0 11.6973 2.5082 0.6154 H 0 0 0 0 0 0 11.6672 1.0024 1.4899 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 15 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00571853 > 7.13792 > 4.90318e-05 > 1 > ZINC00571853-199 $$$$ ZINC00573296 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.2125 -8.9934 -1.4206 C 0 0 0 0 0 0 -4.5220 -8.1907 -2.3669 O 0 0 0 0 0 0 -3.7869 -7.1231 -1.9013 C 0 0 0 0 0 0 -3.1013 -6.3542 -2.8603 C 0 0 0 0 0 0 -2.3258 -5.2450 -2.4741 C 0 0 0 0 0 0 -2.2186 -4.8779 -1.1193 C 0 0 0 0 0 0 -2.9056 -5.6487 -0.1494 C 0 0 0 0 0 0 -3.6814 -6.7592 -0.5368 C 0 0 0 0 0 0 -1.4415 -3.7782 -0.8321 O 0 0 0 0 0 0 -1.3214 -3.3774 0.5286 C 0 0 0 0 0 0 -0.4508 -2.1608 0.5557 C 0 0 0 0 0 0 0.7297 -2.0749 1.1793 N 0 0 0 0 0 0 1.1945 -0.7825 0.9460 N 0 0 0 0 0 0 0.2626 -0.1805 0.1994 C 0 0 0 0 0 0 -0.7633 -1.0048 -0.0491 N 0 0 0 0 0 0 -1.9207 -0.7107 -0.8059 N 0 0 0 0 0 0 0.3181 1.4729 -0.4096 S 0 0 0 0 0 0 1.9322 1.9698 0.2866 C 0 0 0 0 0 0 2.3393 3.4074 -0.0344 C 0 0 0 0 0 0 3.4126 3.8555 0.3457 O 0 0 0 0 0 0 1.4979 4.1588 -0.7355 N 0 0 0 0 0 0 -5.9572 -8.4135 -0.8738 H 0 0 0 0 0 0 -5.7369 -9.7936 -1.9427 H 0 0 0 0 0 0 -4.5237 -9.4576 -0.7135 H 0 0 0 0 0 0 -3.1712 -6.6210 -3.9046 H 0 0 0 0 0 0 -1.8062 -4.6709 -3.2270 H 0 0 0 0 0 0 -2.8561 -5.4140 0.9025 H 0 0 0 0 0 0 -4.1871 -7.3177 0.2356 H 0 0 0 0 0 0 -0.8620 -4.1637 1.1297 H 0 0 0 0 0 0 -2.2932 -3.1268 0.9562 H 0 0 0 0 0 0 -1.7918 0.2194 -1.1813 H 0 0 0 0 0 0 -1.9310 -1.3527 -1.5869 H 0 0 0 0 0 0 1.9092 1.8551 1.3710 H 0 0 0 0 0 0 2.7085 1.3013 -0.0880 H 0 0 0 0 0 0 0.6223 3.7556 -1.0333 H 0 0 0 0 0 0 1.7590 5.1070 -0.9504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00573296 > -11.8518 > 0.000158624 > 1 > ZINC00573296-200 $$$$ ZINC00576226 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.9484 3.9872 0.7551 C 0 0 0 0 0 0 2.0180 3.0562 0.6762 O 0 0 0 0 0 0 1.7089 1.7138 0.5910 C 0 0 0 0 0 0 0.3945 1.2136 0.4132 C 0 0 0 0 0 0 0.1611 -0.1744 0.3214 C 0 0 0 0 0 0 1.2427 -1.0723 0.4124 C 0 0 0 0 0 0 2.5501 -0.5847 0.5871 C 0 0 0 0 0 0 2.7873 0.8046 0.6648 C 0 0 0 0 0 0 4.0533 1.3047 0.8569 O 0 0 0 0 0 0 5.0388 0.9318 -0.1102 C 0 0 0 0 0 0 5.0862 1.9625 -1.2455 C 0 0 0 0 0 0 5.8387 1.8157 -2.2010 O 0 0 0 0 0 0 4.2885 3.0204 -1.1570 N 0 0 0 0 0 0 -1.2459 -0.7024 0.1279 C 0 0 0 0 0 0 -1.3872 -1.4054 -1.1356 N 0 0 1 0 0 0 -2.7277 -1.6126 -1.5229 N 0 0 0 0 0 0 -3.4957 -2.6759 -1.2667 C 0 0 0 0 0 0 -4.7223 -2.5460 -1.7829 N 0 0 0 0 0 0 -4.7298 -1.3061 -2.4272 N 0 0 0 0 0 0 -3.5074 -0.7988 -2.2424 C 0 0 0 0 0 0 1.3534 4.9892 0.8967 H 0 0 0 0 0 0 0.3607 3.9970 -0.1638 H 0 0 0 0 0 0 0.2941 3.7743 1.6018 H 0 0 0 0 0 0 -0.4492 1.8821 0.3416 H 0 0 0 0 0 0 1.0722 -2.1379 0.3514 H 0 0 0 0 0 0 3.3689 -1.2835 0.6741 H 0 0 0 0 0 0 6.0126 0.9161 0.3796 H 0 0 0 0 0 0 4.8842 -0.0619 -0.5310 H 0 0 0 0 0 0 3.6578 3.0735 -0.3620 H 0 0 0 0 0 0 4.3049 3.7150 -1.8829 H 0 0 0 0 0 0 -1.5043 -1.3685 0.9526 H 0 0 0 0 0 0 -1.9457 0.1342 0.1631 H 0 0 0 0 0 0 -0.8954 -0.9483 -1.8910 H 0 0 0 0 0 0 -3.1705 -3.5394 -0.7047 H 0 0 0 0 0 0 -3.1957 0.1611 -2.6278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 35 1 0 0 0 M END > ZINC00576226 > 6.83515 > 0.000132552 > 1 > 15_S_16_14_33 > 15_S_16_14_33 > ZINC00576226-201 $$$$ ZINC00578248 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.2643 0.0014 0.0022 C 0 0 0 0 0 0 -1.8486 0.1660 1.2863 O 0 0 0 0 0 0 -1.0200 0.1385 2.3857 C 0 0 0 0 0 0 0.3795 -0.0861 2.3237 C 0 0 0 0 0 0 1.1498 -0.1084 3.5035 C 0 0 0 0 0 0 0.5256 0.0874 4.7503 C 0 0 0 0 0 0 -0.8587 0.3265 4.8243 C 0 0 0 0 0 0 -1.6253 0.3458 3.6428 C 0 0 0 0 0 0 1.5018 0.0214 6.2528 S 0 0 0 0 0 0 2.9242 0.1197 5.9004 O 0 0 0 0 0 0 0.9403 0.9788 7.2162 O 0 0 0 0 0 0 1.2127 -1.5803 6.8811 N 0 0 1 0 0 0 -0.0337 -1.7686 7.6631 C 0 0 0 0 0 0 -1.1564 -2.3495 6.8777 C 0 0 0 0 0 0 -0.9200 -3.0286 5.7234 C 0 0 0 0 0 0 -2.1615 -3.3828 5.2293 N 0 0 0 0 0 0 -2.3619 -3.8789 4.3728 H 0 0 0 0 0 0 -3.0650 -2.9121 6.1027 C 0 0 0 0 0 0 -2.5213 -2.2665 7.1341 N 0 0 0 0 0 0 0.4329 -3.2530 5.1105 C 0 0 0 0 0 0 1.5767 -2.8144 6.0914 C 0 0 1 0 0 0 1.6415 -3.6165 6.8280 H 0 0 0 0 0 0 2.9540 -2.8594 5.4053 C 0 0 0 0 0 0 3.0454 -3.2590 4.2443 O 0 0 0 0 0 0 4.0100 -2.4684 6.1341 N 0 0 0 0 0 0 5.1845 -2.1803 5.3868 O 0 0 0 0 0 0 -0.7880 -0.9749 -0.0970 H 0 0 0 0 0 0 -0.5334 0.7838 -0.2070 H 0 0 0 0 0 0 -2.0425 0.0666 -0.7581 H 0 0 0 0 0 0 0.8877 -0.2502 1.3857 H 0 0 0 0 0 0 2.2144 -0.2923 3.4580 H 0 0 0 0 0 0 -1.3281 0.4752 5.7862 H 0 0 0 0 0 0 -2.6903 0.5176 3.7008 H 0 0 0 0 0 0 0.1905 -2.4304 8.4994 H 0 0 0 0 0 0 -0.3464 -0.8335 8.1262 H 0 0 0 0 0 0 -4.1333 -3.0326 5.9828 H 0 0 0 0 0 0 0.4797 -2.7030 4.1712 H 0 0 0 0 0 0 0.5437 -4.3080 4.8563 H 0 0 0 0 0 0 3.8891 -1.7961 6.8811 H 0 0 0 0 0 0 5.8502 -2.0358 6.0410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00578248 > 21_S_12_23_20_22 > -6.87721 > 6.06061e-05 > 1 > 12_S_9_21_13 > 21_S_12_23_20_22 > 12_S_9_21_13 > 21_S_12_23_20_22 > ZINC00578248-202 $$$$ ZINC00580528 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.1420 8.0217 -1.1542 C 0 0 0 0 0 0 1.2345 7.6937 -1.0328 O 0 0 0 0 0 0 1.6212 6.4026 -1.3148 C 0 0 0 0 0 0 2.9795 6.0864 -1.1046 C 0 0 0 0 0 0 3.4649 4.7886 -1.3591 C 0 0 0 0 0 0 2.5857 3.7952 -1.8280 C 0 0 0 0 0 0 1.2311 4.0986 -2.0618 C 0 0 0 0 0 0 0.7472 5.3961 -1.7999 C 0 0 0 0 0 0 3.2155 2.1430 -2.1444 S 0 0 0 0 0 0 4.5785 2.2713 -2.6784 O 0 0 0 0 0 0 2.2015 1.3577 -2.8651 O 0 0 0 0 0 0 3.3720 1.4543 -0.5750 N 0 0 1 0 0 0 4.5296 1.7231 0.2713 C 0 0 0 0 0 0 4.2722 0.8783 1.5135 C 0 0 0 0 0 0 2.7577 0.8192 1.6421 C 0 0 0 0 0 0 2.2845 0.7946 0.1735 C 0 0 1 0 0 0 2.2592 -0.2442 -0.1579 H 0 0 0 0 0 0 0.8801 1.3942 -0.0003 C 0 0 0 0 0 0 0.5101 2.3284 0.7095 O 0 0 0 0 0 0 0.1016 0.8378 -0.9397 N 0 0 0 0 0 0 -1.2993 0.9397 -0.7298 O 0 0 0 0 0 0 4.8515 1.4563 2.6351 O 0 0 0 0 0 0 5.5030 0.4031 3.3103 C 0 0 0 0 0 0 5.9027 -0.5007 2.1528 C 0 0 0 0 0 0 4.7671 -0.4071 1.3221 O 0 0 0 0 0 0 -0.4868 7.9182 -2.1838 H 0 0 0 0 0 0 -0.7590 7.4024 -0.5014 H 0 0 0 0 0 0 -0.2915 9.0604 -0.8600 H 0 0 0 0 0 0 3.6526 6.8494 -0.7418 H 0 0 0 0 0 0 4.5062 4.5499 -1.2020 H 0 0 0 0 0 0 0.5639 3.3318 -2.4260 H 0 0 0 0 0 0 -0.2994 5.5908 -1.9760 H 0 0 0 0 0 0 5.4665 1.4486 -0.2150 H 0 0 0 0 0 0 4.5495 2.7789 0.5420 H 0 0 0 0 0 0 2.4277 1.7174 2.1665 H 0 0 0 0 0 0 2.4472 -0.0527 2.2173 H 0 0 0 0 0 0 0.3452 0.0130 -1.4716 H 0 0 0 0 0 0 -1.6788 0.7020 -1.5623 H 0 0 0 0 0 0 4.7977 -0.1011 3.9728 H 0 0 0 0 0 0 6.3526 0.7514 3.8980 H 0 0 0 0 0 0 6.1080 -1.5268 2.4585 H 0 0 0 0 0 0 6.7759 -0.1054 1.6315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00580528 > 16_S_12_18_15_17 > -9.71727 > 7.08631e-05 > 1 > 12_S_9_16_13 > 16_S_12_18_15_17 > 12_S_9_16_13 > 16_S_12_18_15_17 > ZINC00580528-203 $$$$ ZINC00597841 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.0757 9.2524 -3.3754 C 0 0 0 0 0 0 1.7286 7.7949 -3.1131 C 0 0 0 0 0 0 1.3128 7.0828 -4.0258 O 0 0 0 0 0 0 1.8963 7.3505 -1.8636 N 0 0 0 0 0 0 1.7749 5.9602 -1.4330 C 0 0 1 0 0 0 2.1858 5.3115 -2.2107 H 0 0 0 0 0 0 2.5500 5.7634 -0.1233 C 0 0 1 0 0 0 2.0965 6.3561 0.6740 H 0 0 0 0 0 0 2.5272 4.2790 0.2556 C 0 0 2 0 0 0 3.0349 3.6887 -0.5104 H 0 0 0 0 0 0 1.0507 3.8219 0.3765 C 0 0 1 0 0 0 0.5723 4.3256 1.2194 H 0 0 0 0 0 0 0.3621 4.1493 -0.8314 O 0 0 0 0 0 0 0.3182 5.5105 -1.1339 C 0 0 2 0 0 0 -0.1048 6.0698 -0.2959 H 0 0 0 0 0 0 -0.5246 5.7571 -2.2813 N 0 0 0 0 0 0 -1.8640 5.6239 -2.3109 C 0 0 0 0 0 0 -2.5385 5.9298 -3.5091 C 0 0 0 0 0 0 -3.9397 5.8097 -3.5939 C 0 0 0 0 0 0 -4.6939 5.3786 -2.4765 C 0 0 0 0 0 0 -4.0129 5.0716 -1.2770 C 0 0 0 0 0 0 -2.6119 5.1924 -1.1925 C 0 0 0 0 0 0 -6.1787 5.2393 -2.5304 C 0 0 0 0 0 0 -6.8630 4.8736 -1.5732 O 0 0 0 0 0 0 -6.6947 5.5549 -3.7321 O 0 0 0 0 0 0 -8.0947 5.4664 -3.9290 C 0 0 0 0 0 0 0.8966 2.3019 0.5144 C 0 0 0 0 0 0 -0.4688 2.0214 0.7288 O 0 0 0 0 0 0 3.2357 4.1725 1.4820 O 0 0 0 0 0 0 3.9028 6.1520 -0.2454 O 0 0 0 0 0 0 3.1192 9.4473 -3.1283 H 0 0 0 0 0 0 1.9240 9.4951 -4.4275 H 0 0 0 0 0 0 1.4423 9.9091 -2.7794 H 0 0 0 0 0 0 2.3265 7.9698 -1.1947 H 0 0 0 0 0 0 -0.0261 5.9828 -3.1442 H 0 0 0 0 0 0 -1.9840 6.2621 -4.3753 H 0 0 0 0 0 0 -4.4235 6.0531 -4.5285 H 0 0 0 0 0 0 -4.5662 4.7375 -0.4104 H 0 0 0 0 0 0 -2.1278 4.9419 -0.2610 H 0 0 0 0 0 0 -8.4462 4.4468 -3.7654 H 0 0 0 0 0 0 -8.6258 6.1313 -3.2466 H 0 0 0 0 0 0 -8.3457 5.7540 -4.9498 H 0 0 0 0 0 0 1.4686 1.9240 1.3620 H 0 0 0 0 0 0 1.2490 1.7868 -0.3806 H 0 0 0 0 0 0 -0.9441 2.4324 0.0163 H 0 0 0 0 0 0 3.2563 3.2647 1.7492 H 0 0 0 0 0 0 4.3343 5.7400 0.4958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 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 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00597841 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_S_13_16_5_15 > -16.8314 > 7.25415e-05 > 1 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_S_13_16_5_15 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_S_13_16_5_15 > ZINC00597841-204 $$$$ ZINC00602573 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.6462 3.3151 4.1546 C 0 0 0 0 0 0 -4.0219 2.4327 5.2537 C 0 0 0 0 0 0 -4.7987 1.1008 5.4551 C 0 0 1 0 0 0 -5.8550 1.3230 5.6157 H 0 0 0 0 0 0 -4.6324 0.0495 4.3220 C 0 0 2 0 0 0 -4.4436 -0.9191 4.7897 H 0 0 0 0 0 0 -3.3505 0.2622 3.5165 C 0 0 0 0 0 0 -3.0328 -0.6172 2.4564 C 0 0 0 0 0 0 -1.8416 -0.4444 1.7295 C 0 0 0 0 0 0 -0.9362 0.5755 2.0700 C 0 0 0 0 0 0 -1.2325 1.4333 3.1469 C 0 0 0 0 0 0 -2.4382 1.2905 3.8639 C 0 0 0 0 0 0 -2.6677 2.1584 4.9049 O 0 0 0 0 0 0 -1.4791 -1.5121 0.3404 S 0 0 0 0 0 0 -2.5606 -2.4958 0.1967 O 0 0 0 0 0 0 -0.0717 -1.9271 0.3973 O 0 0 0 0 0 0 -1.6235 -0.4534 -0.9796 N 0 0 0 0 0 0 -5.9139 -0.1280 3.5863 N 0 0 0 0 0 0 -6.8202 -1.0558 4.2964 C 0 0 0 0 0 0 -8.2978 -0.9212 3.9106 C 0 0 0 0 0 0 -8.4244 -0.9610 2.3925 C 0 0 0 0 0 0 -7.6169 0.1812 1.7662 C 0 0 0 0 0 0 -6.2103 0.3767 2.3551 C 0 0 0 0 0 0 -5.4294 1.0483 1.6863 O 0 0 0 0 0 0 -4.3526 0.5114 6.6610 O 0 0 0 0 0 0 -3.9619 3.2724 6.5470 C 0 0 0 0 0 0 -5.6917 3.5369 4.3684 H 0 0 0 0 0 0 -4.1179 4.2644 4.0654 H 0 0 0 0 0 0 -4.6024 2.8479 3.1745 H 0 0 0 0 0 0 -3.7088 -1.4133 2.1819 H 0 0 0 0 0 0 -0.0242 0.6885 1.5020 H 0 0 0 0 0 0 -0.5387 2.2158 3.4175 H 0 0 0 0 0 0 -2.6050 -0.2089 -1.0936 H 0 0 0 0 0 0 -1.2715 -0.9280 -1.8073 H 0 0 0 0 0 0 -6.4868 -2.0723 4.0804 H 0 0 0 0 0 0 -6.7302 -0.9331 5.3774 H 0 0 0 0 0 0 -8.7056 0.0139 4.2985 H 0 0 0 0 0 0 -8.8796 -1.7259 4.3627 H 0 0 0 0 0 0 -9.4718 -0.8809 2.0993 H 0 0 0 0 0 0 -8.0680 -1.9196 2.0120 H 0 0 0 0 0 0 -8.1519 1.1213 1.9024 H 0 0 0 0 0 0 -7.5335 0.0298 0.6894 H 0 0 0 0 0 0 -3.4054 0.5546 6.6454 H 0 0 0 0 0 0 -3.4101 2.7692 7.3409 H 0 0 0 0 0 0 -3.4606 4.2253 6.3763 H 0 0 0 0 0 0 -4.9620 3.4862 6.9249 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 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 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 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00602573 > 3_R_25_2_5_4 > 5_S_18_3_7_6 > -19.4562 > 6.14111e-05 > 1 > 3_R_25_2_5_4 > 5_S_18_3_7_6 > 3_R_25_2_5_4 > 5_S_18_3_7_6 > ZINC00602573-205 $$$$ ZINC00608420 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -7.8779 -2.1748 -0.5333 C 0 0 0 0 0 0 -6.5088 -2.0752 0.1254 C 0 0 0 0 0 0 -6.1446 -2.9718 0.8815 O 0 0 0 0 0 0 -5.7983 -0.9794 -0.1822 N 0 0 0 0 0 0 -4.5078 -0.5625 0.2370 C 0 0 0 0 0 0 -3.6363 -1.3358 1.0411 C 0 0 0 0 0 0 -2.3689 -0.8367 1.3966 C 0 0 0 0 0 0 -1.9607 0.4380 0.9482 C 0 0 0 0 0 0 -2.8325 1.2080 0.1556 C 0 0 0 0 0 0 -4.1071 0.7149 -0.2147 C 0 0 0 0 0 0 -5.0017 1.4154 -1.0032 O 0 0 0 0 0 0 -4.5864 2.6770 -1.5117 C 0 0 0 0 0 0 -0.7145 1.0261 1.2702 N 0 0 0 0 0 0 0.4552 0.4683 1.6017 C 0 0 0 0 0 0 0.6230 -0.7310 1.8296 O 0 0 0 0 0 0 1.6268 1.4439 1.7499 C 0 0 0 0 0 0 2.0655 2.1069 0.4186 C 0 0 0 0 0 0 1.1052 3.1800 -0.1064 C 0 0 0 0 0 0 0.0731 3.4347 0.5572 O 0 0 0 0 0 0 -7.7793 -2.1798 -1.6186 H 0 0 0 0 0 0 -8.3779 -3.0956 -0.2320 H 0 0 0 0 0 0 -8.5050 -1.3338 -0.2382 H 0 0 0 0 0 0 -6.2366 -0.3126 -0.7993 H 0 0 0 0 0 0 -3.9105 -2.3160 1.3971 H 0 0 0 0 0 0 -1.7222 -1.4403 2.0157 H 0 0 0 0 0 0 -2.4851 2.1806 -0.1645 H 0 0 0 0 0 0 -3.6940 2.5845 -2.1329 H 0 0 0 0 0 0 -5.3776 3.0945 -2.1339 H 0 0 0 0 0 0 -4.3918 3.3876 -0.7069 H 0 0 0 0 0 0 -0.5926 2.0266 1.0310 H 0 0 0 0 0 0 1.3630 2.2067 2.4834 H 0 0 0 0 0 0 2.4711 0.8994 2.1707 H 0 0 0 0 0 0 3.0376 2.5800 0.5491 H 0 0 0 0 0 0 2.1891 1.3520 -0.3579 H 0 0 0 0 0 0 1.4072 3.7136 -1.1906 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC00608420 > -61.0395 > 0.000132424 > 1 > ZINC00608420-206 $$$$ ZINC00610865 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.0386 6.1046 0.2365 C 0 0 0 0 0 0 -2.5496 5.2861 -0.9562 C 0 0 0 0 0 0 -2.4068 3.8613 -0.7308 N 0 0 0 0 0 0 -3.4014 2.9179 -0.5651 C 0 0 0 0 0 0 -2.7614 1.7226 -0.3898 C 0 0 0 0 0 0 -1.3677 2.0210 -0.4648 C 0 0 0 0 0 0 -1.1657 3.3182 -0.6752 N 0 0 0 0 0 0 -0.2855 0.9852 -0.3226 C 0 0 0 0 0 0 -0.5087 -0.2099 -0.1352 O 0 0 0 0 0 0 0.9390 1.4831 -0.4180 N 0 0 0 0 0 0 -3.3353 0.4391 -0.1744 N 0 0 0 0 0 0 -4.6364 0.1299 -0.1057 C 0 0 0 0 0 0 -5.5383 0.9519 -0.2429 O 0 0 0 0 0 0 -4.8225 -1.1815 0.1059 N 0 0 0 0 0 0 -6.0455 -1.8868 0.2672 C 0 0 0 0 0 0 -6.0414 -3.2654 -0.0287 C 0 0 0 0 0 0 -7.2107 -4.0311 0.1290 C 0 0 0 0 0 0 -8.3937 -3.4277 0.5953 C 0 0 0 0 0 0 -8.4149 -2.0488 0.9128 C 0 0 0 0 0 0 -7.2339 -1.2887 0.7510 C 0 0 0 0 0 0 -9.6430 -1.3795 1.4290 C 0 0 0 0 0 0 -9.6736 -0.2151 1.8222 O 0 0 0 0 0 0 -10.9317 -2.1939 1.4664 C 0 0 0 0 0 0 -0.9787 5.9205 0.4141 H 0 0 0 0 0 0 -2.1662 7.1724 0.0597 H 0 0 0 0 0 0 -2.5791 5.8481 1.1480 H 0 0 0 0 0 0 -2.0024 5.5495 -1.8621 H 0 0 0 0 0 0 -3.6008 5.5083 -1.1438 H 0 0 0 0 0 0 -4.4512 3.1764 -0.5839 H 0 0 0 0 0 0 1.7455 0.8905 -0.3384 H 0 0 0 0 0 0 0.9857 2.4819 -0.5722 H 0 0 0 0 0 0 -2.6585 -0.3021 -0.0550 H 0 0 0 0 0 0 -3.9956 -1.7527 0.0991 H 0 0 0 0 0 0 -5.1435 -3.7467 -0.3883 H 0 0 0 0 0 0 -7.1992 -5.0852 -0.1074 H 0 0 0 0 0 0 -9.2738 -4.0432 0.7098 H 0 0 0 0 0 0 -7.2533 -0.2385 1.0089 H 0 0 0 0 0 0 -10.8378 -3.0203 2.1700 H 0 0 0 0 0 0 -11.7620 -1.5639 1.7848 H 0 0 0 0 0 0 -11.1603 -2.5886 0.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 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 11 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 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 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 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00610865 > -19.9063 > 4.70265e-05 > 1 > ZINC00610865-207 $$$$ ZINC00615610 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.7519 3.4330 -1.0567 C 0 0 0 0 0 0 -1.7363 3.7808 -2.1587 C 0 0 0 0 0 0 -1.8349 5.2672 -2.5276 C 0 0 0 0 0 0 -0.2948 3.4202 -1.7555 C 0 0 0 0 0 0 -0.1553 1.9796 -1.5450 N 0 0 1 0 0 0 0.6778 1.3989 -0.1639 S 0 0 0 0 0 0 0.7337 -0.0631 -0.2932 O 0 0 0 0 0 0 1.9003 2.2027 -0.0213 O 0 0 0 0 0 0 -0.4501 1.8034 1.1676 C 0 0 0 0 0 0 -0.2308 2.9533 1.9489 C 0 0 0 0 0 0 -1.1394 3.2848 2.9735 C 0 0 0 0 0 0 -2.2735 2.4768 3.2129 C 0 0 0 0 0 0 -2.4702 1.3089 2.4336 C 0 0 0 0 0 0 -1.5598 0.9742 1.4120 C 0 0 0 0 0 0 -3.1438 2.8646 4.2674 N 0 0 0 0 0 0 -4.4412 2.5639 4.4141 C 0 0 0 0 0 0 -5.1249 1.9249 3.6302 O 0 0 0 0 0 0 -4.9721 3.0487 5.5221 N 0 0 0 0 0 0 -2.5155 3.9397 -0.1203 H 0 0 0 0 0 0 -3.7611 3.7287 -1.3449 H 0 0 0 0 0 0 -2.7816 2.3624 -0.8563 H 0 0 0 0 0 0 -1.9960 3.2097 -3.0520 H 0 0 0 0 0 0 -1.1513 5.5178 -3.3396 H 0 0 0 0 0 0 -2.8413 5.5262 -2.8584 H 0 0 0 0 0 0 -1.5897 5.9060 -1.6784 H 0 0 0 0 0 0 -0.0024 3.9599 -0.8533 H 0 0 0 0 0 0 0.4112 3.7190 -2.5318 H 0 0 0 0 0 0 -0.9958 1.4363 -1.7275 H 0 0 0 0 0 0 0.6310 3.5751 1.7538 H 0 0 0 0 0 0 -0.9617 4.1720 3.5636 H 0 0 0 0 0 0 -3.3120 0.6537 2.6071 H 0 0 0 0 0 0 -1.7074 0.0867 0.8139 H 0 0 0 0 0 0 -2.7396 3.4828 4.9479 H 0 0 0 0 0 0 -4.4559 3.5667 6.2091 H 0 0 0 0 0 0 -5.9497 2.8393 5.6519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00615610 > -60.0853 > 5.26944e-05 > 1 > 5_S_6_4_28 > 5_S_6_4_28 > ZINC00615610-208 $$$$ ZINC00619536 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.9772 3.9251 0.0935 C 0 0 0 0 0 0 -3.6306 3.2331 0.0484 C 0 0 0 0 0 0 -3.5547 1.8422 -0.1637 C 0 0 0 0 0 0 -2.3023 1.1996 -0.2017 C 0 0 0 0 0 0 -1.1145 1.9376 -0.0252 C 0 0 0 0 0 0 -1.1938 3.3321 0.1884 C 0 0 0 0 0 0 -2.4459 3.9754 0.2255 C 0 0 0 0 0 0 0.0616 1.2818 -0.0805 N 0 0 0 0 0 0 1.4356 1.7839 0.0867 C 0 0 1 0 0 0 1.3662 2.5902 0.8133 H 0 0 0 0 0 0 2.4086 0.7533 0.6865 C 0 0 0 0 0 0 3.3411 1.0800 1.6327 C 0 0 0 0 0 0 4.2310 0.1528 2.1413 N 0 0 0 0 0 0 4.9244 0.3961 2.8330 H 0 0 0 0 0 0 4.2397 -1.1635 1.7096 C 0 0 0 0 0 0 5.0334 -1.9789 2.1612 O 0 0 0 0 0 0 3.3073 -1.5050 0.7477 N 0 0 0 0 0 0 3.3057 -2.4579 0.4222 H 0 0 0 0 0 0 2.3730 -0.6368 0.1881 C 0 0 0 0 0 0 1.5905 -1.0838 -0.6528 O 0 0 0 0 0 0 3.5188 2.4692 2.2265 C 0 0 0 0 0 0 2.0027 2.4387 -1.1786 C 0 0 0 0 0 0 3.1388 2.8921 -1.2119 O 0 0 0 0 0 0 1.2035 2.4831 -2.2343 N 0 0 0 0 0 0 -5.3580 3.9405 1.1149 H 0 0 0 0 0 0 -4.8991 4.9538 -0.2596 H 0 0 0 0 0 0 -5.7026 3.4087 -0.5359 H 0 0 0 0 0 0 -4.4556 1.2606 -0.2961 H 0 0 0 0 0 0 -2.2666 0.1320 -0.3636 H 0 0 0 0 0 0 -0.3054 3.9309 0.3187 H 0 0 0 0 0 0 -2.4902 5.0422 0.3907 H 0 0 0 0 0 0 0.0403 0.3068 -0.3673 H 0 0 0 0 0 0 2.6221 2.7686 2.7698 H 0 0 0 0 0 0 4.3589 2.5189 2.9197 H 0 0 0 0 0 0 3.7023 3.1988 1.4367 H 0 0 0 0 0 0 0.2781 2.0992 -2.1070 H 0 0 0 0 0 0 1.5231 2.8894 -3.0965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00619536 > 9_S_8_22_11_10 > -70.6693 > 0.000139972 > 1 > 9_S_8_22_11_10 > 9_S_8_22_11_10 > ZINC00619536-209 $$$$ ZINC00619845 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -7.5352 1.2377 -0.3523 C 0 0 0 0 0 0 -6.0872 1.7290 -0.2511 C 0 0 0 0 0 0 -6.0105 3.1791 -0.1734 N 0 0 0 0 0 0 -4.8720 3.9408 -0.0747 C 0 0 0 0 0 0 -5.0857 5.2412 -0.0199 N 0 0 0 0 0 0 -3.9583 5.9244 0.0742 C 0 0 0 0 0 0 -2.7256 5.4534 0.1151 N 0 0 0 0 0 0 -2.7025 4.1350 0.0493 C 0 0 0 0 0 0 -3.7212 3.2962 -0.0469 N 0 0 0 0 0 0 -1.0691 3.4300 0.0994 S 0 0 0 0 0 0 -1.4341 1.6460 -0.0104 C 0 0 0 0 0 0 -0.1955 0.7569 0.0096 C 0 0 0 0 0 0 -0.2981 -0.4609 -0.0577 O 0 0 0 0 0 0 0.9959 1.3369 0.1017 N 0 0 0 0 0 0 -4.1437 7.2916 0.1340 N 0 0 0 0 0 0 -3.2100 8.4132 0.2401 C 0 0 0 0 0 0 -2.2644 8.4626 -0.9761 C 0 0 0 0 0 0 -4.0335 9.7135 0.2629 C 0 0 0 0 0 0 -2.3972 8.3343 1.5474 C 0 0 0 0 0 0 -7.5671 0.1491 -0.4094 H 0 0 0 0 0 0 -8.1200 1.5374 0.5179 H 0 0 0 0 0 0 -8.0273 1.6270 -1.2443 H 0 0 0 0 0 0 -5.5135 1.3914 -1.1158 H 0 0 0 0 0 0 -5.6054 1.3027 0.6302 H 0 0 0 0 0 0 -6.8656 3.7111 -0.1913 H 0 0 0 0 0 0 -1.9865 1.4469 -0.9293 H 0 0 0 0 0 0 -2.0786 1.3580 0.8207 H 0 0 0 0 0 0 1.8197 0.7588 0.1157 H 0 0 0 0 0 0 1.0394 2.3445 0.1552 H 0 0 0 0 0 0 -5.1189 7.5400 0.0953 H 0 0 0 0 0 0 -2.8186 8.5081 -1.9142 H 0 0 0 0 0 0 -1.6157 9.3385 -0.9374 H 0 0 0 0 0 0 -1.6124 7.5901 -1.0224 H 0 0 0 0 0 0 -4.7186 9.7420 1.1114 H 0 0 0 0 0 0 -3.3885 10.5900 0.3414 H 0 0 0 0 0 0 -4.6261 9.8313 -0.6454 H 0 0 0 0 0 0 -1.7490 7.4581 1.5733 H 0 0 0 0 0 0 -1.7527 9.2062 1.6656 H 0 0 0 0 0 0 -3.0468 8.2876 2.4221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 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 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 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 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC00619845 > -248.016 > 0.00018774 > 1 > ZINC00619845-210 $$$$ ZINC00798249 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 5.0855 -5.2829 7.1084 C 0 0 0 0 0 0 4.4776 -4.3382 6.0614 C 0 0 0 0 0 0 2.9518 -4.4880 5.8924 C 0 0 1 0 0 0 2.7413 -5.5478 5.7398 H 0 0 0 0 0 0 2.1682 -4.0412 7.1380 C 0 0 0 0 0 0 2.4656 -3.7494 4.6522 C 0 0 0 0 0 0 1.8810 -4.4628 3.5855 C 0 0 0 0 0 0 1.4341 -3.7823 2.4368 C 0 0 0 0 0 0 1.5551 -2.3831 2.3313 C 0 0 0 0 0 0 2.1502 -1.6688 3.4012 C 0 0 0 0 0 0 2.5987 -2.3482 4.5502 C 0 0 0 0 0 0 1.0848 -1.8085 1.1697 O 0 0 0 0 0 0 0.9176 -0.4269 1.1316 C 0 0 2 0 0 0 0.3892 -0.1087 2.0345 H 0 0 0 0 0 0 0.0874 -0.0899 -0.1300 C 0 0 2 0 0 0 0.6116 -0.5109 -0.9907 H 0 0 0 0 0 0 -0.0115 1.4441 -0.2955 C 0 0 2 0 0 0 -0.3787 1.6600 -1.3007 H 0 0 0 0 0 0 1.3535 2.1409 -0.1014 C 0 0 1 0 0 0 1.2141 3.2213 -0.0414 H 0 0 0 0 0 0 2.0668 1.6303 1.1662 C 0 0 1 0 0 0 1.4623 1.8954 2.0367 H 0 0 0 0 0 0 2.1538 0.2159 1.0331 O 0 0 0 0 0 0 3.4823 2.1987 1.3700 C 0 0 0 0 0 0 3.8549 2.0715 2.7304 O 0 0 0 0 0 0 2.1832 1.8890 -1.2158 O 0 0 0 0 0 0 -0.9788 1.9766 0.6028 O 0 0 0 0 0 0 -1.2607 -0.6338 -0.0108 N 0 0 0 0 0 0 -1.7034 -1.7449 -0.6034 C 0 0 0 0 0 0 -1.0162 -2.4207 -1.3629 O 0 0 0 0 0 0 -3.1397 -2.1501 -0.3079 C 0 0 0 0 0 0 4.8498 -6.3240 6.8864 H 0 0 0 0 0 0 6.1714 -5.1877 7.1278 H 0 0 0 0 0 0 4.7222 -5.0608 8.1115 H 0 0 0 0 0 0 4.9556 -4.5495 5.1035 H 0 0 0 0 0 0 4.7338 -3.3060 6.3025 H 0 0 0 0 0 0 2.3511 -2.9930 7.3747 H 0 0 0 0 0 0 1.0957 -4.1626 6.9831 H 0 0 0 0 0 0 2.4355 -4.6307 8.0143 H 0 0 0 0 0 0 1.7729 -5.5361 3.6379 H 0 0 0 0 0 0 0.9891 -4.3370 1.6233 H 0 0 0 0 0 0 2.2889 -0.5987 3.3597 H 0 0 0 0 0 0 3.0522 -1.7849 5.3521 H 0 0 0 0 0 0 4.2017 1.6909 0.7259 H 0 0 0 0 0 0 3.5072 3.2574 1.1084 H 0 0 0 0 0 0 4.7866 2.2157 2.8050 H 0 0 0 0 0 0 2.4840 0.9908 -1.1405 H 0 0 0 0 0 0 -1.1580 2.8714 0.3491 H 0 0 0 0 0 0 -1.8837 -0.0859 0.5645 H 0 0 0 0 0 0 -3.8305 -1.3635 -0.6105 H 0 0 0 0 0 0 -3.3965 -3.0585 -0.8537 H 0 0 0 0 0 0 -3.2688 -2.3451 0.7565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00798249 > 3_R_6_2_5_4 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_19_15_18 > 19_S_26_21_17_20 > 21_S_23_19_24_22 > 7.19577 > 8.09425e-05 > 1 > 3_R_6_2_5_4 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_19_15_18 > 19_S_26_21_17_20 > 21_S_23_19_24_22 > 3_R_6_2_5_4 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_19_15_18 > 19_S_26_21_17_20 > 21_S_23_19_24_22 > ZINC00798249-211 $$$$ ZINC00798654 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.1839 -10.3298 -2.7290 C 0 0 0 0 0 0 0.6667 -9.1482 -2.1424 O 0 0 0 0 0 0 1.4586 -8.4219 -1.3412 C 0 0 0 0 0 0 2.6293 -8.6912 -1.0678 O 0 0 0 0 0 0 0.7463 -7.1852 -0.7898 C 0 0 0 0 0 0 1.5980 -6.4868 0.1107 O 0 0 0 0 0 0 1.1012 -5.3600 0.7229 C 0 0 0 0 0 0 1.9344 -4.7356 1.6744 C 0 0 0 0 0 0 1.5112 -3.5749 2.3514 C 0 0 0 0 0 0 0.2454 -3.0293 2.0697 C 0 0 0 0 0 0 -0.6010 -3.6409 1.1260 C 0 0 0 0 0 0 -0.1759 -4.8041 0.4527 C 0 0 0 0 0 0 -0.2896 -1.5411 2.9134 S 0 0 0 0 0 0 0.3976 -1.4696 4.2110 O 0 0 0 0 0 0 -1.7551 -1.4596 2.8278 O 0 0 0 0 0 0 0.3603 -0.2869 1.9100 N 0 0 0 0 0 0 -0.2902 -0.0350 0.6085 C 0 0 0 0 0 0 0.0959 1.3369 0.0323 C 0 0 0 0 0 0 1.6205 1.5087 -0.0336 C 0 0 0 0 0 0 2.1738 1.3475 1.3894 C 0 0 0 0 0 0 1.8122 -0.0252 1.9788 C 0 0 0 0 0 0 1.9944 2.8757 -0.6143 C 0 0 0 0 0 0 1.6113 3.9135 -0.0911 O 0 0 0 0 0 0 2.7479 2.9063 -1.7060 N 0 0 0 0 0 0 0.4217 -10.8035 -3.3473 H 0 0 0 0 0 0 2.0449 -10.1058 -3.3604 H 0 0 0 0 0 0 1.4919 -11.0417 -1.9620 H 0 0 0 0 0 0 -0.1645 -7.5000 -0.2794 H 0 0 0 0 0 0 0.4693 -6.5401 -1.6239 H 0 0 0 0 0 0 2.9061 -5.1575 1.8883 H 0 0 0 0 0 0 2.1464 -3.1003 3.0853 H 0 0 0 0 0 0 -1.5730 -3.2131 0.9272 H 0 0 0 0 0 0 -0.8485 -5.2491 -0.2646 H 0 0 0 0 0 0 -1.3737 -0.0814 0.7288 H 0 0 0 0 0 0 -0.0170 -0.8306 -0.0852 H 0 0 0 0 0 0 -0.3418 1.4561 -0.9596 H 0 0 0 0 0 0 -0.3410 2.1227 0.6520 H 0 0 0 0 0 0 2.0376 0.7252 -0.6671 H 0 0 0 0 0 0 1.7756 2.1330 2.0351 H 0 0 0 0 0 0 3.2571 1.4748 1.3914 H 0 0 0 0 0 0 2.1404 -0.0667 3.0186 H 0 0 0 0 0 0 2.3425 -0.8180 1.4504 H 0 0 0 0 0 0 3.0707 2.0598 -2.1436 H 0 0 0 0 0 0 2.9859 3.8138 -2.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 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 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00798654 > -29.2296 > 5.77597e-05 > 1 > ZINC00798654-212 $$$$ ZINC00801732 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.2326 3.5265 -4.8018 C 0 0 0 0 0 0 1.5787 2.1366 -4.8656 C 0 0 0 0 0 0 2.0105 1.1944 -3.7244 C 0 0 2 0 0 0 3.1012 1.1405 -3.7291 H 0 0 0 0 0 0 1.4286 -0.2206 -3.9173 C 0 0 0 0 0 0 0.0759 -0.1866 -3.4954 O 0 0 0 0 0 0 2.3118 1.3464 -1.2334 C 0 0 0 0 0 0 1.5549 1.7990 0.0259 C 0 0 2 0 0 0 1.5342 2.8905 0.0605 H 0 0 0 0 0 0 2.1780 1.2741 1.3389 C 0 0 0 0 0 0 1.4466 1.6866 2.5315 N 0 0 0 0 0 0 1.7231 2.7475 3.3192 C 0 0 0 0 0 0 0.9250 2.8981 4.3754 N 0 0 0 0 0 0 0.0537 1.8215 4.2501 C 0 0 0 0 0 0 0.3448 1.0930 3.1494 C 0 0 0 0 0 0 -0.4242 -0.0844 2.7602 C 0 0 0 0 0 0 -0.1567 -0.6647 1.7006 O 0 0 0 0 0 0 -1.4221 -0.4258 3.6229 N 0 0 0 0 0 0 -1.7475 0.2830 4.7625 C 0 0 0 0 0 0 -2.6736 -0.0812 5.4907 O 0 0 0 0 0 0 -1.0239 1.4078 5.0677 N 0 0 0 0 0 0 -1.3514 2.1894 6.2632 C 0 0 0 0 0 0 -2.2363 -1.6183 3.3195 C 0 0 0 0 0 0 0.2217 1.3557 -0.1446 O 0 0 0 0 0 0 1.9382 4.0869 -3.9146 H 0 0 0 0 0 0 3.3215 3.4589 -4.8162 H 0 0 0 0 0 0 1.9389 4.1242 -5.6667 H 0 0 0 0 0 0 1.8442 1.6832 -5.8225 H 0 0 0 0 0 0 0.4917 2.2408 -4.8839 H 0 0 0 0 0 0 1.4995 -0.5447 -4.9579 H 0 0 0 0 0 0 1.9690 -0.9570 -3.3195 H 0 0 0 0 0 0 -0.3615 -0.9885 -3.7663 H 0 0 0 0 0 0 3.3047 1.7976 -1.2710 H 0 0 0 0 0 0 2.4470 0.2635 -1.2145 H 0 0 0 0 0 0 2.2556 0.1860 1.3342 H 0 0 0 0 0 0 3.2021 1.6405 1.4315 H 0 0 0 0 0 0 2.5391 3.4285 3.1222 H 0 0 0 0 0 0 -2.3909 2.5195 6.2332 H 0 0 0 0 0 0 -1.2166 1.5852 7.1614 H 0 0 0 0 0 0 -0.7297 3.0787 6.3686 H 0 0 0 0 0 0 -2.2397 -2.3049 4.1683 H 0 0 0 0 0 0 -3.2706 -1.3286 3.1271 H 0 0 0 0 0 0 -1.8970 -2.1938 2.4573 H 0 0 0 0 0 0 0.0672 0.5686 0.3842 H 0 0 0 0 0 0 1.5314 1.7209 -2.4311 N 0 3 0 0 0 0 0.6076 1.3035 -2.3062 H 0 0 0 0 0 0 1.4073 2.7190 -2.4741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 45 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 45 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 35 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC00801732 > 3_R_45_5_2_4 > 8_R_24_10_7_9 > 7.94563 > 0.000111087 > 1 > 3_R_45_5_2_4 > 8_R_24_10_7_9 > 3_R_45_5_2_4 > 8_R_24_10_7_9 > ZINC00801732-213 $$$$ ZINC00804620 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.5995 -1.4018 1.0699 C 0 0 0 0 0 0 -2.9466 -1.8157 1.0980 C 0 0 0 0 0 0 -3.8209 -1.4142 0.0706 C 0 0 0 0 0 0 -3.3609 -0.6104 -0.9900 C 0 0 0 0 0 0 -2.0135 -0.1979 -1.0163 C 0 0 0 0 0 0 -1.1295 -0.5906 0.0133 C 0 0 0 0 0 0 0.3234 -0.1342 -0.0191 C 0 0 0 0 0 0 0.5504 1.3076 0.0576 N 0 0 0 0 0 0 -0.1691 2.2547 0.6728 C 0 0 0 0 0 0 -1.1229 2.0283 1.4126 O 0 0 0 0 0 0 0.2898 3.6965 0.4164 C 0 0 1 0 0 0 -0.4561 4.2016 -0.1993 H 0 0 0 0 0 0 0.5501 4.5082 1.6971 C 0 0 0 0 0 0 1.9703 5.0286 1.5281 C 0 0 0 0 0 0 2.2092 4.9002 0.0294 C 0 0 0 0 0 0 1.5387 3.6911 -0.2833 O 0 0 0 0 0 0 -5.5229 -1.9703 0.1030 S 0 0 0 0 0 0 -6.1641 -1.5357 1.3501 O 0 0 0 0 0 0 -6.1338 -1.7020 -1.2056 O 0 0 0 0 0 0 -5.3646 -3.6595 0.2035 N 0 0 0 0 0 0 -0.9355 -1.6970 1.8693 H 0 0 0 0 0 0 -3.3221 -2.4306 1.9031 H 0 0 0 0 0 0 -4.0439 -0.3096 -1.7711 H 0 0 0 0 0 0 -1.6609 0.4307 -1.8211 H 0 0 0 0 0 0 0.7780 -0.5051 -0.9380 H 0 0 0 0 0 0 0.8696 -0.6021 0.8009 H 0 0 0 0 0 0 1.3237 1.6925 -0.4689 H 0 0 0 0 0 0 -0.1632 5.3301 1.7642 H 0 0 0 0 0 0 0.4520 3.9166 2.6090 H 0 0 0 0 0 0 2.0997 6.0479 1.8930 H 0 0 0 0 0 0 2.6669 4.3847 2.0666 H 0 0 0 0 0 0 1.7544 5.7295 -0.5154 H 0 0 0 0 0 0 3.2679 4.8549 -0.2277 H 0 0 0 0 0 0 -5.0895 -4.0110 -0.7104 H 0 0 0 0 0 0 -6.2662 -4.0415 0.4794 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00804620 > 11_R_16_9_13_12 > -18.9265 > 6.03896e-05 > 1 > 11_R_16_9_13_12 > 11_R_16_9_13_12 > ZINC00804620-214 $$$$ ZINC00804621 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.9212 -1.5499 1.0745 C 0 0 0 0 0 0 -2.9317 -0.5464 1.1001 C 0 0 0 0 0 0 -2.8697 0.3984 0.0587 C 0 0 0 0 0 0 -3.7809 0.3455 -1.0135 C 0 0 0 0 0 0 -4.7693 -0.6589 -1.0373 C 0 0 0 0 0 0 -4.8436 -1.6082 0.0063 C 0 0 0 0 0 0 -5.9196 -2.6860 -0.0237 C 0 0 0 0 0 0 -7.3039 -2.2197 0.0273 N 0 0 0 0 0 0 -7.8190 -1.1345 0.6189 C 0 0 0 0 0 0 -7.1872 -0.3819 1.3555 O 0 0 0 0 0 0 -9.3062 -0.8790 0.3387 C 0 0 2 0 0 0 -9.4008 0.0063 -0.2923 H 0 0 0 0 0 0 -10.1632 -0.7147 1.6056 C 0 0 0 0 0 0 -11.2789 -1.7360 1.4376 C 0 0 0 0 0 0 -11.2556 -2.0305 -0.0565 C 0 0 0 0 0 0 -9.8695 -1.9997 -0.3513 O 0 0 0 0 0 0 -1.5902 1.6510 0.0886 S 0 0 0 0 0 0 -1.6956 2.4397 1.3223 O 0 0 0 0 0 0 -1.5281 2.2962 -1.2295 O 0 0 0 0 0 0 -0.1671 0.7315 0.2224 N 0 0 0 0 0 0 -3.9771 -2.2627 1.8844 H 0 0 0 0 0 0 -2.2237 -0.4851 1.9138 H 0 0 0 0 0 0 -3.7214 1.0780 -1.8053 H 0 0 0 0 0 0 -5.4789 -0.6936 -1.8512 H 0 0 0 0 0 0 -5.7887 -3.2747 -0.9320 H 0 0 0 0 0 0 -5.7682 -3.3737 0.8091 H 0 0 0 0 0 0 -7.9957 -2.7357 -0.5005 H 0 0 0 0 0 0 -9.6054 -0.8869 2.5279 H 0 0 0 0 0 0 -10.5630 0.2986 1.6517 H 0 0 0 0 0 0 -11.0373 -2.6428 1.9936 H 0 0 0 0 0 0 -12.2473 -1.3740 1.7841 H 0 0 0 0 0 0 -11.7015 -2.9941 -0.3046 H 0 0 0 0 0 0 -11.7733 -1.2525 -0.6204 H 0 0 0 0 0 0 0.0296 0.3109 -0.6825 H 0 0 0 0 0 0 0.5848 1.3586 0.4986 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00804621 > 11_S_16_9_13_12 > -18.9265 > 4.44055e-05 > 1 > 11_S_16_9_13_12 > 11_S_16_9_13_12 > ZINC00804621-215 $$$$ ZINC00804624 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -7.7889 3.5375 4.2220 C 0 0 0 0 0 0 -8.6423 4.3834 4.9585 C 0 0 0 0 0 0 -8.9911 5.6448 4.4404 C 0 0 0 0 0 0 -8.5018 6.0674 3.1894 C 0 0 0 0 0 0 -7.6492 5.2201 2.4535 C 0 0 0 0 0 0 -7.2913 3.9547 2.9680 C 0 0 0 0 0 0 -6.3670 3.0512 2.1742 C 0 0 0 0 0 0 -4.8864 3.3931 2.4100 C 0 0 0 0 0 0 -4.0009 2.5084 1.6636 N 0 0 0 0 0 0 -3.7414 2.5919 0.3552 C 0 0 0 0 0 0 -4.2579 3.4328 -0.3776 O 0 0 0 0 0 0 -2.7478 1.5632 -0.2024 C 0 0 1 0 0 0 -3.2858 0.8599 -0.8399 H 0 0 0 0 0 0 -1.5750 2.1854 -0.9797 C 0 0 0 0 0 0 -0.3355 1.6309 -0.2928 C 0 0 0 0 0 0 -0.8669 0.4049 0.4378 C 0 0 0 0 0 0 -2.1430 0.8403 0.8745 O 0 0 0 0 0 0 -10.0910 6.6992 5.3807 S 0 0 0 0 0 0 -9.5368 6.9124 6.7234 O 0 0 0 0 0 0 -10.5062 7.8265 4.5358 O 0 0 0 0 0 0 -11.4701 5.7256 5.5731 N 0 0 0 0 0 0 -7.5191 2.5714 4.6243 H 0 0 0 0 0 0 -9.0322 4.0798 5.9195 H 0 0 0 0 0 0 -8.7798 7.0373 2.8028 H 0 0 0 0 0 0 -7.2690 5.5448 1.4946 H 0 0 0 0 0 0 -6.6123 3.1457 1.1149 H 0 0 0 0 0 0 -6.5612 2.0114 2.4402 H 0 0 0 0 0 0 -4.6476 3.3071 3.4704 H 0 0 0 0 0 0 -4.6886 4.4295 2.1291 H 0 0 0 0 0 0 -3.4853 1.7870 2.1510 H 0 0 0 0 0 0 -1.5796 3.2768 -0.9665 H 0 0 0 0 0 0 -1.6167 1.8722 -2.0232 H 0 0 0 0 0 0 0.0413 2.3541 0.4317 H 0 0 0 0 0 0 0.4711 1.3953 -0.9877 H 0 0 0 0 0 0 -0.9752 -0.4431 -0.2408 H 0 0 0 0 0 0 -0.2341 0.1028 1.2728 H 0 0 0 0 0 0 -12.0548 6.1489 6.2901 H 0 0 0 0 0 0 -11.9644 5.6886 4.6847 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00804624 > 12_R_17_10_14_13 > -11.4453 > 0.000108923 > 1 > 12_R_17_10_14_13 > 12_R_17_10_14_13 > ZINC00804624-216 $$$$ ZINC00804625 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.3118 1.6731 0.9816 C 0 0 0 0 0 0 -5.5861 2.2726 1.0328 C 0 0 0 0 0 0 -6.1527 2.8060 -0.1402 C 0 0 0 0 0 0 -5.4620 2.7387 -1.3656 C 0 0 0 0 0 0 -4.1871 2.1396 -1.4152 C 0 0 0 0 0 0 -3.6102 1.6058 -0.2419 C 0 0 0 0 0 0 -2.2358 0.9658 -0.2893 C 0 0 0 0 0 0 -1.1283 1.9504 0.1217 C 0 0 0 0 0 0 0.1927 1.3388 0.0531 N 0 0 0 0 0 0 0.7050 0.4928 0.9520 C 0 0 0 0 0 0 0.0861 0.1142 1.9442 O 0 0 0 0 0 0 2.1340 0.0028 0.6792 C 0 0 2 0 0 0 2.1012 -1.0542 0.4101 H 0 0 0 0 0 0 3.1025 0.2155 1.8554 C 0 0 0 0 0 0 4.2529 1.0089 1.2534 C 0 0 0 0 0 0 4.1062 0.7479 -0.2398 C 0 0 0 0 0 0 2.6991 0.7388 -0.4103 O 0 0 0 0 0 0 -7.7824 3.5448 -0.0702 S 0 0 0 0 0 0 -7.7570 4.7048 0.8292 O 0 0 0 0 0 0 -8.3120 3.6481 -1.4362 O 0 0 0 0 0 0 -8.7098 2.3486 0.7025 N 0 0 0 0 0 0 -3.8738 1.2676 1.8834 H 0 0 0 0 0 0 -6.1342 2.3321 1.9622 H 0 0 0 0 0 0 -5.9129 3.1487 -2.2579 H 0 0 0 0 0 0 -3.6568 2.0929 -2.3557 H 0 0 0 0 0 0 -2.0482 0.5849 -1.2939 H 0 0 0 0 0 0 -2.2330 0.0972 0.3715 H 0 0 0 0 0 0 -1.3075 2.3198 1.1335 H 0 0 0 0 0 0 -1.1406 2.8213 -0.5341 H 0 0 0 0 0 0 0.8218 1.5871 -0.6995 H 0 0 0 0 0 0 2.6512 0.7480 2.6946 H 0 0 0 0 0 0 3.4464 -0.7493 2.2290 H 0 0 0 0 0 0 4.1148 2.0722 1.4544 H 0 0 0 0 0 0 5.2278 0.7141 1.6426 H 0 0 0 0 0 0 4.5835 1.5136 -0.8520 H 0 0 0 0 0 0 4.5204 -0.2241 -0.5134 H 0 0 0 0 0 0 -8.8841 1.5968 0.0397 H 0 0 0 0 0 0 -9.5846 2.7736 1.0012 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00804625 > 12_S_17_10_14_13 > -11.4535 > 0.000147369 > 1 > 12_S_17_10_14_13 > 12_S_17_10_14_13 > ZINC00804625-217 $$$$ ZINC00807196 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.6709 -8.2779 -2.4453 C 0 0 0 0 0 0 -3.8380 -7.0912 -2.0066 C 0 0 0 0 0 0 -3.1172 -6.3413 -2.9564 C 0 0 0 0 0 0 -2.3405 -5.2415 -2.5448 C 0 0 0 0 0 0 -2.2697 -4.8744 -1.1863 C 0 0 0 0 0 0 -2.9947 -5.6350 -0.2347 C 0 0 0 0 0 0 -3.7722 -6.7355 -0.6450 C 0 0 0 0 0 0 -1.4875 -3.7841 -0.8773 O 0 0 0 0 0 0 -1.3976 -3.3883 0.4871 C 0 0 0 0 0 0 -0.5156 -2.1806 0.5392 C 0 0 0 0 0 0 0.6462 -2.1053 1.1983 N 0 0 0 0 0 0 1.1314 -0.8184 0.9765 N 0 0 0 0 0 0 0.2289 -0.2087 0.2004 C 0 0 0 0 0 0 -0.7976 -1.0229 -0.0772 N 0 0 0 0 0 0 -1.9280 -0.7192 -0.8702 N 0 0 0 0 0 0 0.3208 1.4422 -0.4110 S 0 0 0 0 0 0 1.9233 1.9204 0.3239 C 0 0 0 0 0 0 2.3564 3.3518 0.0094 C 0 0 0 0 0 0 3.4320 3.7829 0.4025 O 0 0 0 0 0 0 1.5348 4.1168 -0.7004 N 0 0 0 0 0 0 -4.0695 -9.1870 -2.4261 H 0 0 0 0 0 0 -5.5277 -8.4183 -1.7856 H 0 0 0 0 0 0 -5.0477 -8.1364 -3.4587 H 0 0 0 0 0 0 -3.1540 -6.6058 -4.0033 H 0 0 0 0 0 0 -1.7897 -4.6736 -3.2802 H 0 0 0 0 0 0 -2.9728 -5.4004 0.8183 H 0 0 0 0 0 0 -4.3171 -7.3070 0.0926 H 0 0 0 0 0 0 -0.9617 -4.1810 1.0972 H 0 0 0 0 0 0 -2.3771 -3.1283 0.8909 H 0 0 0 0 0 0 -1.7599 0.1914 -1.2766 H 0 0 0 0 0 0 -1.9437 -1.3900 -1.6267 H 0 0 0 0 0 0 1.8719 1.8094 1.4078 H 0 0 0 0 0 0 2.6999 1.2409 -0.0294 H 0 0 0 0 0 0 0.6571 3.7268 -1.0095 H 0 0 0 0 0 0 1.8126 5.0612 -0.9111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00807196 > -12.3364 > 0.000149277 > 1 > ZINC00807196-218 $$$$ ZINC00807770 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.0246 -1.8860 0.6480 C 0 0 0 0 0 0 1.7606 -2.3436 -0.7951 C 0 0 0 0 0 0 0.3662 -1.9542 -1.3200 C 0 0 2 0 0 0 -0.3784 -2.4447 -0.6882 H 0 0 0 0 0 0 0.1507 -2.4252 -2.7655 C 0 0 0 0 0 0 0.1891 -0.5094 -1.2302 N 0 0 0 0 0 0 -0.9633 0.1182 -0.9683 C 0 0 0 0 0 0 -2.0326 -0.4627 -0.8007 O 0 0 0 0 0 0 -0.8871 1.6319 -0.8359 C 0 0 0 0 0 0 -0.7127 1.9734 0.5705 N 0 0 0 0 0 0 -1.8168 1.9282 1.5229 C 0 0 1 0 0 0 -2.2180 0.9196 1.6405 H 0 0 0 0 0 0 -1.1696 2.4483 2.8056 C 0 0 2 0 0 0 -1.2211 1.7255 3.6219 H 0 0 0 0 0 0 -1.9511 3.6405 3.0885 N 0 0 0 0 0 0 -2.9504 3.8343 2.2306 C 0 0 0 0 0 0 -3.7870 4.7223 2.2956 O 0 0 0 0 0 0 -2.8718 2.9002 1.2870 N 0 0 0 0 0 0 0.1995 2.6994 2.3890 N 0 0 0 0 0 0 0.4379 2.3715 1.1213 C 0 0 0 0 0 0 1.5285 2.4260 0.5628 O 0 0 0 0 0 0 1.2655 -2.2736 1.3279 H 0 0 0 0 0 0 2.9943 -2.2431 0.9956 H 0 0 0 0 0 0 2.0280 -0.7989 0.7349 H 0 0 0 0 0 0 1.8691 -3.4281 -0.8444 H 0 0 0 0 0 0 2.5334 -1.9352 -1.4480 H 0 0 0 0 0 0 -0.8532 -2.1768 -3.1126 H 0 0 0 0 0 0 0.8641 -1.9650 -3.4497 H 0 0 0 0 0 0 0.2626 -3.5069 -2.8458 H 0 0 0 0 0 0 1.0192 0.0622 -1.2982 H 0 0 0 0 0 0 -0.0810 2.0346 -1.4520 H 0 0 0 0 0 0 -1.8123 2.0710 -1.2090 H 0 0 0 0 0 0 -1.8361 4.2181 3.9064 H 0 0 0 0 0 0 -3.5530 2.8231 0.5476 H 0 0 0 0 0 0 0.9310 3.0130 3.0061 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 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 20 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 13 19 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 M END > ZINC00807770 > 3_S_6_2_5_4 > 11_S_10_18_13_12 > 13_R_19_15_11_14 > -23.8871 > 0.000186324 > 1 > 3_S_6_2_5_4 > 11_S_10_18_13_12 > 13_R_19_15_11_14 > 3_S_6_2_5_4 > 11_S_10_18_13_12 > 13_R_19_15_11_14 > ZINC00807770-219 $$$$ ZINC00819676 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.7657 4.4118 0.8040 C 0 0 0 0 0 0 -0.9676 3.8407 -0.3889 C 0 0 0 0 0 0 0.4209 4.5100 -0.4905 C 0 0 0 0 0 0 -1.7554 4.0729 -1.7011 C 0 0 0 0 0 0 -1.9569 5.4484 -1.9519 O 0 0 0 0 0 0 -0.8171 2.3885 -0.2515 N 0 0 0 0 0 0 -0.2093 1.6889 0.7208 C 0 0 0 0 0 0 0.3241 2.2033 1.7000 O 0 0 0 0 0 0 -0.1959 0.1652 0.5391 C 0 0 2 0 0 0 -1.1635 -0.0777 0.0971 H 0 0 0 0 0 0 -0.1319 -0.5650 1.8959 C 0 0 0 0 0 0 -0.4463 -2.0656 1.7677 C 0 0 1 0 0 0 -1.4633 -2.1937 1.3942 H 0 0 0 0 0 0 0.4668 -2.6730 0.8083 N 0 0 1 0 0 0 0.5915 -2.0443 -0.7649 S 0 0 0 0 0 0 -0.7242 -2.1240 -1.4122 O 0 0 0 0 0 0 1.8101 -2.5726 -1.3880 O 0 0 0 0 0 0 0.8492 -0.4064 -0.3449 N 0 0 1 0 0 0 1.4321 0.4444 -1.3975 C 0 0 0 0 0 0 -0.3019 -2.7708 3.0757 C 0 0 0 0 0 0 -1.1939 -3.3107 3.9597 C 0 0 0 0 0 0 -0.4253 -3.8362 5.0355 C 0 0 0 0 0 0 0.8802 -3.5767 4.7287 C 0 0 0 0 0 0 0.9728 -2.9270 3.5367 O 0 0 0 0 0 0 -1.2388 4.2807 1.7492 H 0 0 0 0 0 0 -1.9355 5.4828 0.6879 H 0 0 0 0 0 0 -2.7417 3.9362 0.8990 H 0 0 0 0 0 0 1.0002 4.1092 -1.3221 H 0 0 0 0 0 0 0.3300 5.5857 -0.6456 H 0 0 0 0 0 0 1.0074 4.3743 0.4183 H 0 0 0 0 0 0 -1.2226 3.6435 -2.5515 H 0 0 0 0 0 0 -2.7307 3.5846 -1.6563 H 0 0 0 0 0 0 -2.4438 5.5507 -2.7557 H 0 0 0 0 0 0 -1.2002 1.8341 -1.0008 H 0 0 0 0 0 0 0.8573 -0.4258 2.3364 H 0 0 0 0 0 0 -0.8358 -0.1148 2.5983 H 0 0 0 0 0 0 1.3415 -3.0267 1.1916 H 0 0 0 0 0 0 1.8752 1.3498 -0.9820 H 0 0 0 0 0 0 2.2310 -0.0923 -1.9111 H 0 0 0 0 0 0 0.6782 0.7078 -2.1393 H 0 0 0 0 0 0 -2.2680 -3.3271 3.8452 H 0 0 0 0 0 0 -0.7812 -4.3409 5.9222 H 0 0 0 0 0 0 1.8217 -3.7747 5.2216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 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 35 1 0 0 0 11 36 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 37 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC00819676 > 9_S_18_7_11_10 > 12_R_14_20_11_13 > -95.8782 > 5.6567e-05 > 1 > 9_S_18_7_11_10 > 12_R_14_20_11_13 > 14_S_15_12_37 > 18_S_15_9_19 > 9_S_18_7_11_10 > 12_R_14_20_11_13 > 14_S_15_12_37 > 18_S_15_9_19 > ZINC00819676-220 $$$$ ZINC00838656 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9204 1.6291 -0.5219 C 0 0 0 0 0 0 0.1936 0.7819 -0.6727 C 0 0 0 0 0 0 1.4417 1.3169 -1.0457 C 0 0 0 0 0 0 1.5388 2.6807 -1.4035 C 0 0 0 0 0 0 0.3976 3.5011 -1.3119 C 0 0 0 0 0 0 -0.8079 3.0209 -0.7516 C 0 0 0 0 0 0 -1.7720 3.8794 -0.3055 N 0 0 0 0 0 0 -1.6723 5.3280 -0.5103 C 0 0 0 0 0 0 -0.6823 5.9784 0.4939 C 0 0 0 0 0 0 -1.2659 4.1018 2.0794 C 0 0 0 0 0 0 -2.3095 3.6556 1.0375 C 0 0 0 0 0 0 2.8637 3.3128 -1.7326 C 0 0 0 0 0 0 2.9215 4.4787 -2.1291 O 0 0 0 0 0 0 3.9520 2.5897 -1.3994 N 0 0 0 0 0 0 3.9441 1.1258 -1.5280 C 0 0 0 0 0 0 2.6883 0.4587 -0.9397 C 0 0 0 0 0 0 5.2475 3.2373 -1.1543 C 0 0 0 0 0 0 5.5353 3.3638 0.3460 C 0 0 0 0 0 0 6.6465 3.0675 0.7785 O 0 0 0 0 0 0 4.5367 3.7817 1.1360 N 0 0 0 0 0 0 4.5752 3.9792 2.5812 C 0 0 0 0 0 0 3.6569 5.1339 3.0751 C 0 0 0 0 0 0 2.2065 5.1018 2.5775 C 0 0 0 0 0 0 1.3394 5.7817 3.1719 O 0 0 0 0 0 0 -1.8404 1.1977 -0.1601 H 0 0 0 0 0 0 0.1056 -0.2631 -0.4135 H 0 0 0 0 0 0 0.5303 4.5422 -1.5528 H 0 0 0 0 0 0 -1.3870 5.5548 -1.5388 H 0 0 0 0 0 0 -2.6630 5.7686 -0.3881 H 0 0 0 0 0 0 -0.7605 7.0650 0.4626 H 0 0 0 0 0 0 0.3447 5.7636 0.2085 H 0 0 0 0 0 0 -1.6387 3.9662 3.0945 H 0 0 0 0 0 0 -0.3784 3.4731 1.9987 H 0 0 0 0 0 0 -3.2363 4.2176 1.1636 H 0 0 0 0 0 0 -2.5836 2.6150 1.2058 H 0 0 0 0 0 0 3.9866 0.9092 -2.5965 H 0 0 0 0 0 0 4.8396 0.6809 -1.0915 H 0 0 0 0 0 0 2.8547 0.2692 0.1220 H 0 0 0 0 0 0 2.5183 -0.5120 -1.4071 H 0 0 0 0 0 0 6.0440 2.6567 -1.6204 H 0 0 0 0 0 0 5.3119 4.2319 -1.5982 H 0 0 0 0 0 0 3.6176 3.9778 0.7407 H 0 0 0 0 0 0 4.2654 3.0462 3.0522 H 0 0 0 0 0 0 5.5985 4.1682 2.9086 H 0 0 0 0 0 0 3.6440 5.1494 4.1647 H 0 0 0 0 0 0 4.0800 6.0879 2.7617 H 0 0 0 0 0 0 -0.8703 5.5166 1.8915 N 0 3 0 0 0 0 -1.5005 6.1235 2.3797 H 0 0 0 0 0 0 0.0613 5.6047 2.3563 H 0 0 0 0 0 0 1.9008 4.4322 1.5702 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 27 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 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 47 1 0 0 0 11 34 1 0 0 0 11 35 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 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 2 47 1 50 -1 M END > ZINC00838656 > -93.2406 > 0.000105225 > 1 > ZINC00838656-221 $$$$ ZINC00850233 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.0470 -0.7805 -0.3212 C 0 0 0 0 0 0 -0.2913 -0.2490 0.1560 C 0 0 0 0 0 0 -0.4003 0.9439 0.7630 C 0 0 0 0 0 0 -1.4976 -1.1437 -0.0866 C 0 0 0 0 0 0 -1.7782 -1.3426 -1.5045 N 0 0 0 0 0 0 -2.4678 -0.4895 -2.3638 C 0 0 0 0 0 0 -3.1101 0.8000 -2.1058 C 0 0 0 0 0 0 -3.1465 1.3287 -0.9979 O 0 0 0 0 0 0 -3.6688 1.3486 -3.2007 N 0 0 0 0 0 0 -4.1206 2.2388 -3.0784 H 0 0 0 0 0 0 -3.6969 0.8318 -4.4570 C 0 0 0 0 0 0 -4.2505 1.4587 -5.3578 O 0 0 0 0 0 0 -3.0991 -0.3835 -4.6631 N 0 0 0 0 0 0 -2.4648 -1.0625 -3.5887 C 0 0 0 0 0 0 -1.7999 -2.2802 -3.5602 N 0 0 0 0 0 0 -1.4130 -2.3920 -2.2851 C 0 0 0 0 0 0 -0.5095 -3.7721 -1.6588 S 0 0 0 0 0 0 -0.1874 -4.6471 -3.2299 C 0 0 0 0 0 0 0.6529 -5.9147 -3.0815 C 0 0 0 0 0 0 0.9790 -6.5702 -4.0622 O 0 0 0 0 0 0 1.0194 -6.2864 -1.8602 N 0 0 0 0 0 0 -3.1037 -0.9881 -5.9959 C 0 0 0 0 0 0 1.2556 -1.7487 0.1346 H 0 0 0 0 0 0 1.0492 -0.9036 -1.4044 H 0 0 0 0 0 0 1.8614 -0.1037 -0.0608 H 0 0 0 0 0 0 0.4621 1.5715 0.9344 H 0 0 0 0 0 0 -1.3582 1.3174 1.0975 H 0 0 0 0 0 0 -1.3331 -2.1062 0.3975 H 0 0 0 0 0 0 -2.3848 -0.7265 0.3907 H 0 0 0 0 0 0 -1.1361 -4.9167 -3.6956 H 0 0 0 0 0 0 0.3266 -3.9749 -3.9180 H 0 0 0 0 0 0 0.7321 -5.7174 -1.0778 H 0 0 0 0 0 0 1.5725 -7.1203 -1.7509 H 0 0 0 0 0 0 -4.1265 -1.1235 -6.3500 H 0 0 0 0 0 0 -2.5825 -0.3451 -6.7063 H 0 0 0 0 0 0 -2.6173 -1.9635 -6.0142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00850233 > -73.2293 > 0.000102601 > 1 > ZINC00850233-222 $$$$ ZINC00850233 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.9076 -0.9577 0.2062 C 0 0 0 0 0 0 -0.4460 -0.3449 0.5090 C 0 0 0 0 0 0 -0.5626 0.8597 1.0899 C 0 0 0 0 0 0 -1.6597 -1.1728 0.1221 C 0 0 0 0 0 0 -1.7766 -1.3507 -1.3354 N 0 0 0 0 0 0 -2.2692 -0.4651 -2.2626 C 0 0 0 0 0 0 -2.8541 0.9038 -2.1313 C 0 0 0 0 0 0 -3.0137 1.4549 -1.0485 O 0 0 0 0 0 0 -3.1968 1.4650 -3.3054 N 0 0 0 0 0 0 -3.5906 2.3920 -3.2585 H 0 0 0 0 0 0 -3.0805 0.9297 -4.5452 C 0 0 0 0 0 0 -3.4396 1.5711 -5.5239 O 0 0 0 0 0 0 -2.5587 -0.3297 -4.6538 N 0 0 0 0 0 0 -2.1511 -1.0218 -3.4848 C 0 0 0 0 0 0 -1.3732 -2.4548 -2.0053 C 0 0 0 0 0 0 -0.6416 -3.9063 -1.3031 S 0 0 0 0 0 0 -0.9784 -5.3116 -2.4101 C 0 0 0 0 0 0 -0.2794 -5.1836 -3.7632 C 0 0 0 0 0 0 -0.6991 -4.3800 -4.5942 O 0 0 0 0 0 0 0.8036 -5.9137 -3.9906 N 0 0 0 0 0 0 -2.4173 -0.9478 -5.9766 C 0 0 0 0 0 0 0.9990 -1.9312 0.6893 H 0 0 0 0 0 0 1.0468 -1.0901 -0.8661 H 0 0 0 0 0 0 1.7195 -0.3281 0.5729 H 0 0 0 0 0 0 0.3065 1.4399 1.3660 H 0 0 0 0 0 0 -1.5303 1.2920 1.3042 H 0 0 0 0 0 0 -1.6126 -2.1455 0.6136 H 0 0 0 0 0 0 -2.5753 -0.7000 0.4818 H 0 0 0 0 0 0 -0.6677 -6.2307 -1.9117 H 0 0 0 0 0 0 -2.0545 -5.3938 -2.5676 H 0 0 0 0 0 0 1.1574 -6.5534 -3.2934 H 0 0 0 0 0 0 1.2687 -5.8378 -4.8838 H 0 0 0 0 0 0 -3.3859 -1.0079 -6.4774 H 0 0 0 0 0 0 -1.7577 -0.3504 -6.6093 H 0 0 0 0 0 0 -2.0076 -1.9571 -5.9375 H 0 0 0 0 0 0 -1.5949 -2.2565 -3.3152 N 0 3 0 0 0 0 -1.3367 -2.9418 -4.0344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 36 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00850233 > -76.5257 > 9.09404e-05 > 1 > ZINC00850233-223 $$$$ ZINC00852525 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.4789 0.4827 -0.5145 C 0 0 0 0 0 0 1.3484 1.4804 -0.3036 C 0 0 0 0 0 0 1.6208 2.6529 -0.0618 O 0 0 0 0 0 0 0.1036 0.9800 -0.3848 N 0 0 0 0 0 0 -1.1437 1.6475 -0.2427 C 0 0 0 0 0 0 -1.3093 3.0441 -0.3978 C 0 0 0 0 0 0 -2.5812 3.6326 -0.2604 C 0 0 0 0 0 0 -3.7160 2.8352 0.0297 C 0 0 0 0 0 0 -3.5463 1.4447 0.1674 C 0 0 0 0 0 0 -2.2765 0.8536 0.0299 C 0 0 0 0 0 0 -4.9985 3.3157 0.1856 O 0 0 0 0 0 0 -5.2072 4.6915 0.1616 C 0 0 2 0 0 0 -4.5008 5.1740 0.8425 H 0 0 0 0 0 0 -6.6590 4.9554 0.6283 C 0 0 2 0 0 0 -7.3262 4.3902 -0.0262 H 0 0 0 0 0 0 -6.9767 6.4626 0.5047 C 0 0 2 0 0 0 -8.0533 6.6017 0.6212 H 0 0 0 0 0 0 -6.5426 7.0342 -0.8621 C 0 0 1 0 0 0 -6.6100 8.1231 -0.8491 H 0 0 0 0 0 0 -5.1053 6.6015 -1.2207 C 0 0 1 0 0 0 -4.4149 7.0396 -0.4961 H 0 0 0 0 0 0 -5.0581 5.1814 -1.1398 O 0 0 0 0 0 0 -4.6504 7.0140 -2.6288 C 0 0 0 0 0 0 -3.2716 6.7309 -2.7480 O 0 0 0 0 0 0 -7.4246 6.5777 -1.8660 O 0 0 0 0 0 0 -6.3644 7.1824 1.5685 O 0 0 0 0 0 0 -6.8261 4.5596 2.0220 N 0 0 0 0 0 0 -7.3625 3.4113 2.4415 C 0 0 0 0 0 0 -7.8133 2.5632 1.6778 O 0 0 0 0 0 0 -7.4085 3.1880 3.9456 C 0 0 0 0 0 0 2.3980 0.0116 -1.4940 H 0 0 0 0 0 0 3.4441 0.9875 -0.4604 H 0 0 0 0 0 0 2.4570 -0.2896 0.2541 H 0 0 0 0 0 0 0.0488 -0.0162 -0.5194 H 0 0 0 0 0 0 -0.4739 3.6870 -0.6317 H 0 0 0 0 0 0 -2.6557 4.7009 -0.3910 H 0 0 0 0 0 0 -4.4063 0.8269 0.3831 H 0 0 0 0 0 0 -2.1854 -0.2164 0.1442 H 0 0 0 0 0 0 -5.2097 6.4870 -3.4032 H 0 0 0 0 0 0 -4.8059 8.0823 -2.7839 H 0 0 0 0 0 0 -3.1638 5.7974 -2.6222 H 0 0 0 0 0 0 -7.2190 5.6663 -2.0348 H 0 0 0 0 0 0 -6.7248 8.0586 1.5807 H 0 0 0 0 0 0 -6.5069 5.2432 2.6933 H 0 0 0 0 0 0 -7.9872 3.9725 4.4327 H 0 0 0 0 0 0 -7.8758 2.2291 4.1717 H 0 0 0 0 0 0 -6.4009 3.1813 4.3609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00852525 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_18_14_17 > 18_S_25_20_16_19 > 20_S_22_18_23_21 > -3.75505 > 8.14351e-05 > 1 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_18_14_17 > 18_S_25_20_16_19 > 20_S_22_18_23_21 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_18_14_17 > 18_S_25_20_16_19 > 20_S_22_18_23_21 > ZINC00852525-224 $$$$ ZINC00863333 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.8680 1.9491 3.8414 C 0 0 0 0 0 0 -0.1970 1.8554 2.4780 C 0 0 0 0 0 0 -0.8198 1.7791 1.2828 C 0 0 0 0 0 0 -2.2658 1.8275 1.1174 C 0 0 0 0 0 0 -2.8201 1.9741 -0.0988 C 0 0 0 0 0 0 -2.0231 2.1231 -1.3020 C 0 0 0 0 0 0 -0.6785 1.9921 -1.2349 C 0 0 0 0 0 0 0.0834 1.7024 0.0499 C 0 0 1 0 0 0 0.4524 0.6786 -0.0236 H 0 0 0 0 0 0 1.2197 2.5555 0.1697 O 0 0 0 0 0 0 1.9061 2.6478 1.3397 C 0 0 0 0 0 0 2.9295 3.3118 1.4777 O 0 0 0 0 0 0 1.3245 1.8411 2.5142 C 0 0 0 0 0 0 -2.7072 2.4013 -2.4641 O 0 0 0 0 0 0 -2.0328 2.5989 -3.6714 C 0 0 1 0 0 0 -1.4193 1.7177 -3.8712 H 0 0 0 0 0 0 -3.0779 2.7701 -4.7958 C 0 0 1 0 0 0 -3.7442 1.9052 -4.7763 H 0 0 0 0 0 0 -3.8917 4.0527 -4.5163 C 0 0 1 0 0 0 -4.5049 3.8954 -3.6270 H 0 0 0 0 0 0 -2.9829 5.2773 -4.3101 C 0 0 1 0 0 0 -3.5844 6.0965 -3.9112 H 0 0 0 0 0 0 -1.8592 4.9545 -3.2926 C 0 0 1 0 0 0 -2.3277 4.8389 -2.3131 H 0 0 0 0 0 0 -1.2089 3.7354 -3.6529 O 0 0 0 0 0 0 -0.7799 6.0401 -3.1769 C 0 0 0 0 0 0 -0.0577 5.8461 -1.9804 O 0 0 0 0 0 0 -2.4867 5.7102 -5.5799 O 0 0 0 0 0 0 -4.7362 4.3704 -5.6064 O 0 0 0 0 0 0 -2.4280 2.8364 -6.1013 N 0 0 0 0 0 0 -1.8963 1.7942 -6.7418 C 0 0 0 0 0 0 -1.9002 0.6584 -6.2754 O 0 0 0 0 0 0 -1.2514 2.0712 -8.0912 C 0 0 0 0 0 0 -0.5298 2.8482 4.3577 H 0 0 0 0 0 0 -1.9537 1.9898 3.8035 H 0 0 0 0 0 0 -0.5904 1.0890 4.4513 H 0 0 0 0 0 0 -2.9283 1.7184 1.9609 H 0 0 0 0 0 0 -3.8975 1.9873 -0.1844 H 0 0 0 0 0 0 -0.0522 2.0905 -2.1076 H 0 0 0 0 0 0 1.6969 0.8172 2.4929 H 0 0 0 0 0 0 1.6737 2.2983 3.4403 H 0 0 0 0 0 0 -0.1054 6.0201 -4.0341 H 0 0 0 0 0 0 -1.2342 7.0308 -3.1368 H 0 0 0 0 0 0 0.2818 4.9604 -1.9822 H 0 0 0 0 0 0 -2.0122 6.5208 -5.4578 H 0 0 0 0 0 0 -4.1880 4.8941 -6.1809 H 0 0 0 0 0 0 -2.3428 3.7652 -6.4906 H 0 0 0 0 0 0 -0.8550 1.1497 -8.5185 H 0 0 0 0 0 0 -1.9834 2.4816 -8.7867 H 0 0 0 0 0 0 -0.4298 2.7792 -7.9844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M END > ZINC00863333 > 8_R_10_3_7_9 > 15_S_14_25_17_16 > 17_R_30_15_19_18 > 19_S_29_21_17_20 > 21_S_28_23_19_22 > 23_S_25_21_26_24 > -1.79214 > 8.68914e-05 > 1 > 8_R_10_3_7_9 > 15_S_14_25_17_16 > 17_R_30_15_19_18 > 19_S_29_21_17_20 > 21_S_28_23_19_22 > 23_S_25_21_26_24 > 8_R_10_3_7_9 > 15_S_14_25_17_16 > 17_R_30_15_19_18 > 19_S_29_21_17_20 > 21_S_28_23_19_22 > 23_S_25_21_26_24 > ZINC00863333-225 $$$$ ZINC00869651 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.0848 4.2662 8.4123 C 0 0 0 0 0 0 -2.1058 4.6304 7.0525 C 0 0 0 0 0 0 -1.7361 5.9272 6.6469 C 0 0 0 0 0 0 -1.3484 6.8646 7.6353 C 0 0 0 0 0 0 -1.3303 6.4995 8.9954 C 0 0 0 0 0 0 -1.6855 5.1935 9.3952 C 0 0 0 0 0 0 -1.6996 4.7813 10.8092 C 0 0 0 0 0 0 -0.7473 4.9011 11.7701 C 0 0 0 0 0 0 0.6287 5.3941 11.5407 C 0 0 0 0 0 0 1.0987 5.7347 10.4576 O 0 0 0 0 0 0 1.4295 5.4636 12.6161 N 0 0 0 0 0 0 1.1233 5.1058 13.8688 C 0 0 0 0 0 0 1.9310 5.2074 14.7833 O 0 0 0 0 0 0 -0.1097 4.6264 14.0701 N 0 0 0 0 0 0 -1.0710 4.4789 13.1455 C 0 0 0 0 0 0 -2.1571 4.0155 13.4941 O 0 0 0 0 0 0 -1.7835 6.1957 5.2972 O 0 0 0 0 0 0 -1.3633 7.4855 4.8529 C 0 0 0 0 0 0 -1.4556 7.5628 3.3268 C 0 0 0 0 0 0 -1.1465 8.5974 2.7392 O 0 0 0 0 0 0 -1.8730 6.4657 2.6869 N 0 0 0 0 0 0 -1.9465 6.3104 1.2418 C 0 0 0 0 0 0 -0.6284 5.7345 0.7097 C 0 0 2 0 0 0 0.2115 6.3755 0.9871 H 0 0 0 0 0 0 -0.6109 5.4812 -0.7957 C 0 0 0 0 0 0 0.3811 4.3364 -0.9565 C 0 0 0 0 0 0 0.6155 3.8358 0.4716 C 0 0 0 0 0 0 -0.4196 4.4341 1.2373 O 0 0 0 0 0 0 -2.3733 3.2644 8.6956 H 0 0 0 0 0 0 -2.4071 3.9058 6.3104 H 0 0 0 0 0 0 -1.0586 7.8721 7.3799 H 0 0 0 0 0 0 -1.0334 7.2325 9.7309 H 0 0 0 0 0 0 -2.6602 4.3886 11.1134 H 0 0 0 0 0 0 2.3629 5.8093 12.4584 H 0 0 0 0 0 0 -0.3399 4.3471 15.0106 H 0 0 0 0 0 0 -0.3303 7.6775 5.1466 H 0 0 0 0 0 0 -1.9970 8.2652 5.2780 H 0 0 0 0 0 0 -2.0421 5.6512 3.2604 H 0 0 0 0 0 0 -2.1655 7.2661 0.7618 H 0 0 0 0 0 0 -2.7751 5.6428 1.0048 H 0 0 0 0 0 0 -0.3324 6.3701 -1.3624 H 0 0 0 0 0 0 -1.5960 5.1601 -1.1368 H 0 0 0 0 0 0 1.3165 4.6686 -1.4081 H 0 0 0 0 0 0 -0.0364 3.5515 -1.5882 H 0 0 0 0 0 0 0.5868 2.7484 0.5471 H 0 0 0 0 0 0 1.5820 4.1773 0.8457 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 15 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 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 17 18 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 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00869651 > 23_S_28_22_25_24 > -46.5125 > 0.000106809 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC00869651-226 $$$$ ZINC00872514 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8552 5.6050 1.8998 C 0 0 0 0 0 0 1.8438 6.1647 3.2014 C 0 0 0 0 0 0 1.6470 5.3381 4.3301 C 0 0 0 0 0 0 1.4556 3.9669 4.0993 C 0 0 0 0 0 0 1.4488 3.3984 2.8362 C 0 0 0 0 0 0 1.6657 4.2164 1.7057 C 0 0 0 0 0 0 1.2341 1.9211 2.9386 C 0 0 0 0 0 0 1.1324 1.4645 4.1492 N 0 0 0 0 0 0 1.2300 2.6897 5.2763 S 0 0 0 0 0 0 -0.0684 2.8918 5.9358 O 0 0 0 0 0 0 2.4631 2.5667 6.0677 O 0 0 0 0 0 0 1.1599 1.1508 1.7783 N 0 0 0 0 0 0 0.2392 1.4662 0.6927 C 0 0 0 0 0 0 0.9129 1.3238 -0.6843 C 0 0 0 0 0 0 0.2264 2.1811 -1.7434 C 0 0 0 0 0 0 0.0850 3.3865 -1.5523 O 0 0 0 0 0 0 -0.1904 1.5623 -2.8554 N 0 0 0 0 0 0 -0.8606 2.2168 -3.9737 C 0 0 0 0 0 0 -2.3783 2.3098 -3.7148 C 0 0 0 0 0 0 -3.1169 2.9264 -4.9138 C 0 0 0 0 0 0 -2.8257 2.1525 -6.2092 C 0 0 0 0 0 0 -1.3139 2.0643 -6.4718 C 0 0 0 0 0 0 -0.5750 1.4433 -5.2753 C 0 0 0 0 0 0 1.5163 -0.1981 1.9407 N 0 0 0 0 0 0 2.0119 6.2452 1.0425 H 0 0 0 0 0 0 1.9929 7.2273 3.3320 H 0 0 0 0 0 0 1.6458 5.7295 5.3370 H 0 0 0 0 0 0 1.6870 3.8069 0.7064 H 0 0 0 0 0 0 -0.1795 2.4652 0.8233 H 0 0 0 0 0 0 -0.6145 0.7897 0.7497 H 0 0 0 0 0 0 0.9549 0.2754 -0.9806 H 0 0 0 0 0 0 1.9450 1.6715 -0.6286 H 0 0 0 0 0 0 -0.0336 0.5697 -2.9303 H 0 0 0 0 0 0 -0.4621 3.2283 -4.0857 H 0 0 0 0 0 0 -2.7844 1.3181 -3.5113 H 0 0 0 0 0 0 -2.5688 2.9103 -2.8238 H 0 0 0 0 0 0 -2.8118 3.9671 -5.0322 H 0 0 0 0 0 0 -4.1903 2.9413 -4.7212 H 0 0 0 0 0 0 -3.3224 2.6366 -7.0512 H 0 0 0 0 0 0 -3.2468 1.1484 -6.1401 H 0 0 0 0 0 0 -0.9181 3.0620 -6.6677 H 0 0 0 0 0 0 -1.1261 1.4771 -7.3714 H 0 0 0 0 0 0 0.4973 1.4320 -5.4764 H 0 0 0 0 0 0 -0.8823 0.4021 -5.1676 H 0 0 0 0 0 0 2.5319 -0.2692 1.9551 H 0 0 0 0 0 0 1.1839 -0.4967 2.8584 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00872514 > 9.80516 > 7.02759e-05 > 1 > ZINC00872514-227 $$$$ ZINC00897471 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.5459 1.2226 -2.4338 C 0 0 0 0 0 0 5.4327 2.2495 -2.7404 C 0 0 0 0 0 0 4.0834 1.4850 -2.7162 C 0 0 2 0 0 0 4.5262 0.0407 -2.7023 C 0 0 0 0 0 0 5.8424 -0.0999 -2.5547 C 0 0 0 0 0 0 3.2421 1.8058 -3.8899 C 0 0 0 0 0 0 2.5792 2.0645 -4.8029 N 0 0 0 0 0 0 3.4233 1.8482 -1.4836 O 0 0 0 0 0 0 2.0874 1.4156 -1.3117 C 0 0 2 0 0 0 1.4886 1.8479 -2.1266 H 0 0 0 0 0 0 1.5949 1.9065 0.0573 C 0 0 2 0 0 0 2.2153 1.4506 0.8315 H 0 0 0 0 0 0 0.1301 1.4969 0.2407 C 0 0 1 0 0 0 -0.4782 2.0023 -0.5125 H 0 0 0 0 0 0 -0.0028 -0.0188 0.0647 C 0 0 2 0 0 0 0.5712 -0.5170 0.8482 H 0 0 0 0 0 0 0.5669 -0.4366 -1.3115 C 0 0 1 0 0 0 -0.0045 0.0321 -2.1152 H 0 0 0 0 0 0 1.9304 0.0189 -1.3741 O 0 0 0 0 0 0 0.5855 -1.9564 -1.5343 C 0 0 0 0 0 0 1.1872 -2.2929 -2.7851 O 0 0 0 0 0 0 -1.3679 -0.3772 0.2198 O 0 0 0 0 0 0 -0.3304 1.8888 1.5298 O 0 0 0 0 0 0 1.7332 3.3209 0.1269 O 0 0 0 0 0 0 6.9332 1.3375 -1.4207 H 0 0 0 0 0 0 7.3761 1.2951 -3.1374 H 0 0 0 0 0 0 5.5996 2.6614 -3.7371 H 0 0 0 0 0 0 5.4477 3.0911 -2.0474 H 0 0 0 0 0 0 3.8210 -0.7729 -2.8087 H 0 0 0 0 0 0 6.3678 -1.0433 -2.5067 H 0 0 0 0 0 0 1.1340 -2.4481 -0.7302 H 0 0 0 0 0 0 -0.4335 -2.3460 -1.5103 H 0 0 0 0 0 0 1.1491 -3.2525 -2.9000 H 0 0 0 0 0 0 -1.6658 0.0888 1.0203 H 0 0 0 0 0 0 -0.0945 2.8279 1.6173 H 0 0 0 0 0 0 2.6642 3.5146 -0.0673 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00897471 > 3_S_8_6_4_2 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 42.5654 > 6.82653e-05 > 1 > 3_S_8_6_4_2 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 3_S_8_6_4_2 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00897471-228 $$$$ ZINC00897606 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.8843 6.1486 2.7743 C 0 0 0 0 0 0 0.8529 5.4637 1.6152 C 0 0 0 0 0 0 0.6887 6.1537 0.2635 C 0 0 0 0 0 0 2.0311 6.4959 -0.4045 C 0 0 0 0 0 0 2.7439 5.3312 -0.7810 O 0 0 0 0 0 0 0.9884 3.9866 1.6466 C 0 0 0 0 0 0 1.3605 3.3592 2.6402 O 0 0 0 0 0 0 0.6831 3.4232 0.4618 O 0 0 0 0 0 0 0.8983 2.0538 0.2173 C 0 0 2 0 0 0 1.3002 1.5970 1.1329 H 0 0 0 0 0 0 1.8723 1.9077 -0.9643 C 0 0 2 0 0 0 1.4124 2.3553 -1.8473 H 0 0 0 0 0 0 2.1360 0.4195 -1.2012 C 0 0 1 0 0 0 2.6317 0.0029 -0.3217 H 0 0 0 0 0 0 0.8087 -0.3080 -1.4259 C 0 0 2 0 0 0 0.3330 0.0920 -2.3233 H 0 0 0 0 0 0 -0.1263 -0.0674 -0.2170 C 0 0 1 0 0 0 0.3252 -0.4695 0.6923 H 0 0 0 0 0 0 -0.2933 1.3553 -0.0731 O 0 0 0 0 0 0 -1.5239 -0.6814 -0.3968 C 0 0 0 0 0 0 -2.3422 -0.4714 0.7536 O 0 0 0 0 0 0 1.0790 -1.6849 -1.6450 O 0 0 0 0 0 0 2.9940 0.2489 -2.3251 O 0 0 0 0 0 0 3.0963 2.5840 -0.6927 O 0 0 0 0 0 0 0.7915 7.2236 2.7929 H 0 0 0 0 0 0 1.0033 5.6459 3.7246 H 0 0 0 0 0 0 0.0570 5.5718 -0.4089 H 0 0 0 0 0 0 0.1407 7.0818 0.4291 H 0 0 0 0 0 0 1.8547 7.1005 -1.2956 H 0 0 0 0 0 0 2.6467 7.0960 0.2680 H 0 0 0 0 0 0 3.5570 5.6066 -1.1874 H 0 0 0 0 0 0 -2.0138 -0.2513 -1.2710 H 0 0 0 0 0 0 -1.4361 -1.7540 -0.5762 H 0 0 0 0 0 0 -3.2192 -0.8411 0.5844 H 0 0 0 0 0 0 1.8181 -1.7009 -2.2777 H 0 0 0 0 0 0 3.7438 0.8473 -2.1662 H 0 0 0 0 0 0 2.8853 3.5407 -0.6166 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00897606 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 13.9776 > 7.45489e-05 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00897606-229 $$$$ ZINC00900241 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.9099 -2.0761 -5.3660 C 0 0 0 0 0 0 4.1778 -1.4578 -4.1795 C 0 0 0 0 0 0 3.0028 -1.7759 -3.9832 O 0 0 0 0 0 0 4.9436 -0.4978 -3.3255 C 0 0 0 0 0 0 6.3542 -0.5846 -3.2545 C 0 0 0 0 0 0 7.0925 0.2760 -2.4199 C 0 0 0 0 0 0 6.4330 1.2466 -1.6302 C 0 0 0 0 0 0 5.0296 1.3312 -1.6961 C 0 0 0 0 0 0 4.2781 0.4689 -2.5277 C 0 0 0 0 0 0 2.9111 0.5904 -2.6046 O 0 0 0 0 0 0 2.2189 0.5716 -1.3994 C 0 0 2 0 0 0 2.7629 0.0016 -0.6403 H 0 0 0 0 0 0 0.8474 -0.0690 -1.7064 C 0 0 2 0 0 0 0.3754 0.4817 -2.5225 H 0 0 0 0 0 0 0.0113 -0.0079 -0.4250 C 0 0 1 0 0 0 0.4884 -0.6068 0.3545 H 0 0 0 0 0 0 -0.1250 1.4421 0.0324 C 0 0 2 0 0 0 -0.6438 2.0333 -0.7245 H 0 0 0 0 0 0 1.2933 2.0037 0.2765 C 0 0 1 0 0 0 1.7891 1.4310 1.0632 H 0 0 0 0 0 0 2.0132 1.8805 -0.9521 O 0 0 0 0 0 0 1.2891 3.4943 0.6495 C 0 0 0 0 0 0 2.5580 3.8658 1.1596 O 0 0 0 0 0 0 -0.9127 1.3865 1.1999 O 0 0 0 0 0 0 -1.2669 -0.5499 -0.6930 O 0 0 0 0 0 0 0.9574 -1.4431 -2.0342 O 0 0 0 0 0 0 7.0748 2.1296 -0.7899 O 0 0 0 0 0 0 8.4903 2.0658 -0.7004 C 0 0 0 0 0 0 5.5616 -2.8821 -5.0306 H 0 0 0 0 0 0 4.1914 -2.4870 -6.0750 H 0 0 0 0 0 0 5.5073 -1.3242 -5.8809 H 0 0 0 0 0 0 6.8937 -1.3224 -3.8295 H 0 0 0 0 0 0 8.1663 0.1690 -2.4008 H 0 0 0 0 0 0 4.5290 2.0849 -1.1040 H 0 0 0 0 0 0 1.0249 4.1107 -0.2106 H 0 0 0 0 0 0 0.5443 3.6828 1.4244 H 0 0 0 0 0 0 2.5536 4.7932 1.3405 H 0 0 0 0 0 0 -1.5783 0.7350 0.9979 H 0 0 0 0 0 0 -1.0823 -1.3235 -1.2172 H 0 0 0 0 0 0 1.5948 -1.5162 -2.7459 H 0 0 0 0 0 0 8.8230 1.0951 -0.3304 H 0 0 0 0 0 0 8.9602 2.2674 -1.6639 H 0 0 0 0 0 0 8.8401 2.8229 0.0013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00900241 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 47.4212 > 5.59607e-05 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00900241-230 $$$$ ZINC00910037 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -0.1528 0.9567 -0.0141 C 0 0 0 0 0 0 -0.6532 1.6381 1.2697 C 0 0 0 0 0 0 -0.1440 0.9446 2.5434 C 0 0 0 0 0 0 -0.3986 3.0763 1.2756 N 0 0 0 0 0 0 0.7740 3.8003 1.2706 C 0 0 0 0 0 0 0.5912 5.1059 1.2726 N 0 0 0 0 0 0 1.7375 5.7599 1.2733 C 0 0 0 0 0 0 2.9585 5.2590 1.2761 N 0 0 0 0 0 0 2.9779 3.9320 1.2543 C 0 0 0 0 0 0 1.9177 3.1323 1.2678 N 0 0 0 0 0 0 4.1650 3.2297 1.2646 N 0 0 0 0 0 0 5.4482 3.6001 1.1001 C 0 0 0 0 0 0 5.8751 4.7151 0.8396 O 0 0 0 0 0 0 6.3165 2.6003 1.2228 N 0 0 0 0 0 0 1.6111 7.1303 1.2791 N 0 0 0 0 0 0 2.6717 8.1291 1.2620 C 0 0 0 0 0 0 3.2067 8.3485 -0.1611 C 0 0 0 0 0 0 2.1814 9.4455 1.8805 C 0 0 0 0 0 0 -0.4509 -0.0917 -0.0405 H 0 0 0 0 0 0 0.9340 0.9883 -0.0928 H 0 0 0 0 0 0 -0.5649 1.4356 -0.9028 H 0 0 0 0 0 0 -1.7394 1.5399 1.2729 H 0 0 0 0 0 0 0.9433 0.9752 2.6146 H 0 0 0 0 0 0 -0.5499 1.4152 3.4394 H 0 0 0 0 0 0 -0.4422 -0.1040 2.5619 H 0 0 0 0 0 0 -1.2117 3.6717 1.2765 H 0 0 0 0 0 0 4.0005 2.2515 1.4012 H 0 0 0 0 0 0 6.0636 1.6522 1.4364 H 0 0 0 0 0 0 7.2811 2.8664 1.0951 H 0 0 0 0 0 0 0.6575 7.4509 1.2780 H 0 0 0 0 0 0 3.4915 7.7524 1.8771 H 0 0 0 0 0 0 4.0149 9.0804 -0.1663 H 0 0 0 0 0 0 3.6113 7.4232 -0.5741 H 0 0 0 0 0 0 2.4284 8.7053 -0.8359 H 0 0 0 0 0 0 1.8390 9.2966 2.9052 H 0 0 0 0 0 0 2.9851 10.1821 1.9124 H 0 0 0 0 0 0 1.3598 9.8789 1.3095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC00910037 > -190.38 > 5.08993e-05 > 1 > ZINC00910037-231 $$$$ ZINC00967888 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0742 1.0525 -0.0629 C 0 0 0 0 0 0 -0.7526 1.5124 1.1492 C 0 0 1 0 0 0 -1.7635 1.1112 1.0587 H 0 0 0 0 0 0 -0.1350 1.0033 2.4641 C 0 0 0 0 0 0 0.4432 2.2355 3.1613 C 0 0 0 0 0 0 -0.4907 3.3880 2.7602 C 0 0 1 0 0 0 0.0162 4.3500 2.8505 H 0 0 0 0 0 0 -0.7894 3.0564 1.2832 C 0 0 2 0 0 0 -0.0074 3.4981 0.6633 H 0 0 0 0 0 0 -2.1425 3.6619 0.8364 C 0 0 2 0 0 0 -2.0952 4.7536 0.8881 H 0 0 0 0 0 0 -3.1767 3.2233 1.6722 O 0 0 0 0 0 0 -2.9900 3.3261 3.0270 C 0 0 0 0 0 0 -1.7743 3.4564 3.5891 C 0 0 0 0 0 0 -1.6875 3.6941 5.0435 C 0 0 0 0 0 0 -0.6420 3.9343 5.6453 O 0 0 0 0 0 0 -2.3650 3.2812 -0.4810 O 0 0 0 0 0 0 -3.4481 3.9269 -1.1045 C 0 0 2 0 0 0 -4.3173 3.8185 -0.4380 H 0 0 0 0 0 0 -3.6830 3.2596 -2.4655 C 0 0 2 0 0 0 -2.7831 3.3845 -3.0708 H 0 0 0 0 0 0 -4.8818 3.9212 -3.1500 C 0 0 1 0 0 0 -5.7781 3.7368 -2.5539 H 0 0 0 0 0 0 -4.6428 5.4305 -3.2512 C 0 0 2 0 0 0 -3.7694 5.6092 -3.8813 H 0 0 0 0 0 0 -4.3682 6.0108 -1.8433 C 0 0 1 0 0 0 -5.2356 5.8553 -1.1987 H 0 0 0 0 0 0 -3.2383 5.3076 -1.2939 O 0 0 0 0 0 0 -4.0165 7.5062 -1.8511 C 0 0 0 0 0 0 -3.7735 7.9926 -0.5306 O 0 0 0 0 0 0 -5.7696 6.0271 -3.8764 O 0 0 0 0 0 0 -5.0775 3.3612 -4.4444 O 0 0 0 0 0 0 -3.9195 1.8710 -2.2682 O 0 0 0 0 0 0 0.0865 -0.0350 -0.1404 H 0 0 0 0 0 0 1.1081 1.3929 0.0060 H 0 0 0 0 0 0 -0.3430 1.4434 -0.9913 H 0 0 0 0 0 0 -0.9192 0.5712 3.0876 H 0 0 0 0 0 0 0.6172 0.2269 2.3180 H 0 0 0 0 0 0 0.5478 2.0936 4.2371 H 0 0 0 0 0 0 1.4433 2.4323 2.7720 H 0 0 0 0 0 0 -3.9281 3.3626 3.5628 H 0 0 0 0 0 0 -2.6421 3.6659 5.5696 H 0 0 0 0 0 0 -3.1340 7.6818 -2.4673 H 0 0 0 0 0 0 -4.8339 8.0765 -2.2951 H 0 0 0 0 0 0 -3.5391 8.9293 -0.5837 H 0 0 0 0 0 0 -5.9583 5.4673 -4.6496 H 0 0 0 0 0 0 -5.0766 2.3978 -4.3135 H 0 0 0 0 0 0 -3.1978 1.5541 -1.7002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 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 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 M END > ZINC00967888 > 2_S_8_4_1_3 > 6_S_14_8_5_7 > 8_R_10_6_2_9 > 10_R_17_12_8_11 > 18_R_17_28_20_19 > 20_S_33_18_22_21 > 22_R_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 48.2709 > 0.000130069 > 1 > 2_S_8_4_1_3 > 6_S_14_8_5_7 > 8_R_10_6_2_9 > 10_R_17_12_8_11 > 18_R_17_28_20_19 > 20_S_33_18_22_21 > 22_R_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 2_S_8_4_1_3 > 6_S_14_8_5_7 > 8_R_10_6_2_9 > 10_R_17_12_8_11 > 18_R_17_28_20_19 > 20_S_33_18_22_21 > 22_R_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > ZINC00967888-232 $$$$ ZINC00967891 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.7147 -0.4894 0.2816 C 0 0 0 0 0 0 -4.8870 0.8407 1.0336 C 0 0 1 0 0 0 -4.5426 1.6559 0.3948 H 0 0 0 0 0 0 -6.3650 1.0862 1.3942 C 0 0 0 0 0 0 -6.4559 0.9530 2.9161 C 0 0 0 0 0 0 -5.0969 1.4447 3.4280 C 0 0 1 0 0 0 -4.8865 1.0472 4.4217 H 0 0 0 0 0 0 -4.1290 0.8563 2.3854 C 0 0 2 0 0 0 -3.8785 -0.1643 2.6793 H 0 0 0 0 0 0 -2.8135 1.6685 2.3331 C 0 0 2 0 0 0 -2.2949 1.5962 3.2936 H 0 0 0 0 0 0 -3.0769 3.0176 2.0761 O 0 0 0 0 0 0 -4.0534 3.6347 2.8135 C 0 0 0 0 0 0 -4.9949 2.9656 3.5034 C 0 0 0 0 0 0 -6.0000 3.6841 4.3826 C 0 0 0 0 0 0 -2.0122 1.1166 1.3413 O 0 0 0 0 0 0 -0.6886 1.5921 1.3230 C 0 0 2 0 0 0 -0.7374 2.6915 1.3504 H 0 0 0 0 0 0 -0.0176 1.0805 0.0423 C 0 0 2 0 0 0 -0.0172 -0.0109 0.0657 H 0 0 0 0 0 0 1.4156 1.6135 -0.0218 C 0 0 1 0 0 0 1.3873 2.7026 -0.0967 H 0 0 0 0 0 0 2.1652 1.2124 1.2516 C 0 0 2 0 0 0 2.2226 0.1234 1.3002 H 0 0 0 0 0 0 1.3974 1.7262 2.4931 C 0 0 1 0 0 0 1.3396 2.8163 2.4729 H 0 0 0 0 0 0 0.0658 1.1806 2.4404 O 0 0 0 0 0 0 2.0210 1.2851 3.8262 C 0 0 0 0 0 0 1.2825 1.7862 4.9409 O 0 0 0 0 0 0 3.4885 1.7225 1.1782 O 0 0 0 0 0 0 2.0787 1.0989 -1.1721 O 0 0 0 0 0 0 -0.7684 1.5193 -1.0832 O 0 0 0 0 0 0 -5.2547 -0.4777 -0.6655 H 0 0 0 0 0 0 -3.6643 -0.6786 0.0587 H 0 0 0 0 0 0 -5.0869 -1.3308 0.8670 H 0 0 0 0 0 0 -7.0537 0.4116 0.8838 H 0 0 0 0 0 0 -6.6416 2.1013 1.1048 H 0 0 0 0 0 0 -6.5769 -0.0997 3.1761 H 0 0 0 0 0 0 -7.3118 1.4804 3.3353 H 0 0 0 0 0 0 -3.9398 4.7091 2.8164 H 0 0 0 0 0 0 -5.7433 4.7383 4.4913 H 0 0 0 0 0 0 -7.0011 3.6309 3.9562 H 0 0 0 0 0 0 -6.0209 3.2388 5.3774 H 0 0 0 0 0 0 2.0605 0.1966 3.8809 H 0 0 0 0 0 0 3.0490 1.6450 3.8908 H 0 0 0 0 0 0 1.6984 1.4716 5.7552 H 0 0 0 0 0 0 3.7984 1.4980 0.2836 H 0 0 0 0 0 0 1.4737 1.2642 -1.9151 H 0 0 0 0 0 0 -1.6939 1.2937 -0.8913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00967891 > 2_S_8_4_1_3 > 6_S_14_8_5_7 > 8_R_10_6_2_9 > 10_R_16_12_8_11 > 17_R_16_27_19_18 > 19_S_32_17_21_20 > 21_R_31_19_23_22 > 23_S_30_21_25_24 > 25_S_27_23_28_26 > 41.1559 > 6.16695e-05 > 1 > 2_S_8_4_1_3 > 6_S_14_8_5_7 > 8_R_10_6_2_9 > 10_R_16_12_8_11 > 17_R_16_27_19_18 > 19_S_32_17_21_20 > 21_R_31_19_23_22 > 23_S_30_21_25_24 > 25_S_27_23_28_26 > 2_S_8_4_1_3 > 6_S_14_8_5_7 > 8_R_10_6_2_9 > 10_R_16_12_8_11 > 17_R_16_27_19_18 > 19_S_32_17_21_20 > 21_R_31_19_23_22 > 23_S_30_21_25_24 > 25_S_27_23_28_26 > ZINC00967891-233 $$$$ ZINC00978692 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.2053 -1.7699 2.7767 C 0 0 0 0 0 0 -6.7395 -2.0946 2.5328 C 0 0 0 0 0 0 -6.1497 -2.8886 3.2673 O 0 0 0 0 0 0 -6.1661 -1.4828 1.4975 N 0 0 0 0 0 0 -4.7777 -1.6066 1.0901 C 0 0 0 0 0 0 -4.5181 -0.8182 -0.2055 C 0 0 0 0 0 0 -4.6023 0.6762 -0.0416 C 0 0 0 0 0 0 -3.4786 1.5802 0.0578 C 0 0 0 0 0 0 -2.0702 1.4265 0.0573 C 0 0 0 0 0 0 -1.1948 2.5333 0.1624 C 0 0 0 0 0 0 -1.7373 3.8325 0.2780 C 0 0 0 0 0 0 -3.1343 4.0269 0.2835 C 0 0 0 0 0 0 -3.9810 2.9103 0.1717 C 0 0 0 0 0 0 -5.3481 2.7799 0.1374 N 0 0 0 0 0 0 -6.1092 3.4463 0.1819 H 0 0 0 0 0 0 -5.7330 1.4655 0.0127 C 0 0 0 0 0 0 -7.1978 1.2698 -0.0246 C 0 0 0 0 0 0 -7.6627 0.1097 -0.0622 O 0 0 0 0 0 0 0.2984 2.3272 0.1472 C 0 0 0 0 0 0 0.7448 1.1628 0.0335 O 0 0 0 0 0 0 -8.8003 -2.0558 1.9093 H 0 0 0 0 0 0 -8.5808 -2.2966 3.6528 H 0 0 0 0 0 0 -8.3277 -0.6974 2.9311 H 0 0 0 0 0 0 -6.7577 -0.8589 0.9196 H 0 0 0 0 0 0 -4.5542 -2.6620 0.9311 H 0 0 0 0 0 0 -4.1226 -1.2556 1.8889 H 0 0 0 0 0 0 -5.2196 -1.1426 -0.9752 H 0 0 0 0 0 0 -3.5303 -1.0836 -0.5822 H 0 0 0 0 0 0 -1.6314 0.4445 -0.0282 H 0 0 0 0 0 0 -1.0590 4.6701 0.3588 H 0 0 0 0 0 0 -3.5466 5.0179 0.3686 H 0 0 0 0 0 0 -7.9201 2.2940 0.0190 O 0 5 0 0 0 0 1.0470 3.3267 0.2447 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 2 32 -1 33 -1 M END > ZINC00978692 > -28.1308 > 0.000111984 > 1 > ZINC00978692-234 $$$$ ZINC00997138 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.0979 7.6040 -0.7565 C 0 0 0 0 0 0 0.7659 7.6874 -0.9828 N 0 0 0 0 0 0 0.0230 6.6040 -0.6786 C 0 0 0 0 0 0 0.5979 5.4236 -0.1452 C 0 0 0 0 0 0 0.1321 4.2387 0.2339 N 0 0 0 0 0 0 1.2268 3.5738 0.6424 C 0 0 0 0 0 0 2.3779 4.2633 0.5422 N 0 0 0 0 0 0 2.0023 5.4374 0.0510 C 0 0 0 0 0 0 2.7666 6.5308 -0.2669 N 0 0 0 0 0 0 4.2113 6.5822 -0.0260 C 0 0 0 0 0 0 5.0198 6.5392 -1.3344 C 0 0 1 0 0 0 4.9133 7.4898 -1.8611 H 0 0 0 0 0 0 6.5083 6.2224 -1.1340 C 0 0 0 0 0 0 7.0238 6.0127 -2.4258 O 0 0 0 0 0 0 4.4614 5.5248 -2.1448 O 0 0 0 0 0 0 1.1770 2.3063 1.1006 N 0 0 0 0 0 0 -0.0181 1.4676 1.0152 C 0 0 0 0 0 0 0.1562 0.4092 -0.0903 C 0 0 0 0 0 0 1.3236 -0.3677 0.1693 O 0 0 0 0 0 0 2.5046 0.4308 0.2168 C 0 0 0 0 0 0 2.3692 1.4896 1.3274 C 0 0 0 0 0 0 -1.2939 6.6903 -0.9062 N 0 0 0 0 0 0 2.6717 8.4897 -0.9943 H 0 0 0 0 0 0 4.4492 7.4869 0.5363 H 0 0 0 0 0 0 4.5012 5.7493 0.6177 H 0 0 0 0 0 0 7.0363 7.0349 -0.6333 H 0 0 0 0 0 0 6.6417 5.3154 -0.5423 H 0 0 0 0 0 0 6.3119 5.5639 -2.8763 H 0 0 0 0 0 0 3.5500 5.4762 -1.8892 H 0 0 0 0 0 0 -0.9165 2.0566 0.8288 H 0 0 0 0 0 0 -0.1731 0.9752 1.9759 H 0 0 0 0 0 0 -0.7102 -0.2519 -0.1185 H 0 0 0 0 0 0 0.2295 0.8807 -1.0718 H 0 0 0 0 0 0 3.3610 -0.2143 0.4141 H 0 0 0 0 0 0 2.6781 0.9033 -0.7515 H 0 0 0 0 0 0 2.2815 0.9980 2.2969 H 0 0 0 0 0 0 3.2750 2.0948 1.3762 H 0 0 0 0 0 0 -1.9043 5.9164 -0.6831 H 0 0 0 0 0 0 -1.7098 7.5329 -1.2720 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00997138 > 11_S_15_13_10_12 > -14.414 > 7.61599e-05 > 1 > 11_S_15_13_10_12 > 11_S_15_13_10_12 > ZINC00997138-235 $$$$ ZINC01003765 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.1879 -0.0464 -0.1462 C 0 0 0 0 0 0 -0.1227 1.3172 0.0259 C 0 0 0 0 0 0 0.9104 2.2714 0.0434 C 0 0 0 0 0 0 2.2518 1.8758 -0.1116 C 0 0 0 0 0 0 2.5617 0.5116 -0.2814 C 0 0 0 0 0 0 1.5308 -0.4622 -0.2887 C 0 0 0 0 0 0 1.7661 -1.8514 -0.4763 N 0 0 0 0 0 0 2.8930 -2.5451 -0.2513 C 0 0 0 0 0 0 3.9275 -2.0733 0.2090 O 0 0 0 0 0 0 2.7637 -3.8380 -0.5736 N 0 0 0 0 0 0 3.8141 -4.8399 -0.4189 C 0 0 0 0 0 0 4.7134 -4.8786 -1.6715 C 0 0 0 0 0 0 5.7816 -5.9783 -1.5622 C 0 0 0 0 0 0 5.1458 -7.3524 -1.2989 C 0 0 0 0 0 0 4.2538 -7.3169 -0.0480 C 0 0 0 0 0 0 3.1817 -6.2210 -0.1581 C 0 0 0 0 0 0 0.4971 3.9983 0.2734 S 0 0 0 0 0 0 1.7191 4.8022 0.1445 O 0 0 0 0 0 0 -0.7151 4.3182 -0.4911 O 0 0 0 0 0 0 0.0670 4.0577 1.9152 N 0 0 0 0 0 0 -0.6162 -0.7677 -0.1582 H 0 0 0 0 0 0 -1.1460 1.6438 0.1435 H 0 0 0 0 0 0 3.0376 2.6171 -0.1041 H 0 0 0 0 0 0 3.5983 0.2353 -0.4107 H 0 0 0 0 0 0 0.9667 -2.3842 -0.7694 H 0 0 0 0 0 0 1.8928 -4.1613 -0.9569 H 0 0 0 0 0 0 4.4308 -4.5811 0.4456 H 0 0 0 0 0 0 4.1084 -5.0496 -2.5629 H 0 0 0 0 0 0 5.2015 -3.9123 -1.8099 H 0 0 0 0 0 0 6.4728 -5.7335 -0.7543 H 0 0 0 0 0 0 6.3765 -6.0108 -2.4757 H 0 0 0 0 0 0 5.9255 -8.1059 -1.1792 H 0 0 0 0 0 0 4.5550 -7.6559 -2.1643 H 0 0 0 0 0 0 4.8695 -7.1376 0.8347 H 0 0 0 0 0 0 3.7804 -8.2883 0.0995 H 0 0 0 0 0 0 2.5931 -6.1959 0.7602 H 0 0 0 0 0 0 2.4919 -6.4765 -0.9637 H 0 0 0 0 0 0 0.9145 3.9900 2.4742 H 0 0 0 0 0 0 -0.4021 4.9443 2.0853 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 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 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC01003765 > -30.8886 > 0.000105858 > 1 > ZINC01003765-236 $$$$ ZINC01005399 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.9318 4.8227 4.5308 C 0 0 0 0 0 0 -0.7781 4.4359 3.7992 O 0 0 0 0 0 0 -0.4802 3.0922 3.6929 C 0 0 0 0 0 0 -1.2681 2.0761 4.2891 C 0 0 0 0 0 0 -0.8986 0.7244 4.1770 C 0 0 0 0 0 0 0.2614 0.3696 3.4682 C 0 0 0 0 0 0 1.0539 1.3606 2.8545 C 0 0 0 0 0 0 0.6821 2.7243 2.9645 C 0 0 0 0 0 0 1.4899 3.6761 2.3854 O 0 0 0 0 0 0 0.8510 4.5546 1.4590 C 0 0 0 0 0 0 1.7810 4.8211 0.2643 C 0 0 0 0 0 0 2.9465 4.4195 0.3229 O 0 0 0 0 0 0 1.2908 5.4469 -0.8357 N 0 0 0 0 0 0 -0.0778 5.9809 -0.9646 C 0 0 0 0 0 0 -0.0595 7.4624 -1.3831 C 0 0 0 0 0 0 0.7662 7.6768 -2.6571 C 0 0 0 0 0 0 2.1690 7.0807 -2.4923 C 0 0 0 0 0 0 2.0997 5.6067 -2.0576 C 0 0 0 0 0 0 2.2630 0.9370 2.1105 C 0 0 0 0 0 0 2.4881 0.9615 0.8580 N 0 0 0 0 0 0 1.5374 1.3687 -0.0836 N 0 0 0 0 0 0 1.8630 1.7593 -1.3282 C 0 0 0 0 0 0 0.8122 2.1129 -2.0458 N 0 0 0 0 0 0 -0.2391 1.9045 -1.1791 N 0 0 0 0 0 0 0.1775 1.4551 -0.0290 N 0 0 0 0 0 0 3.1761 1.8111 -1.7531 N 0 0 0 0 0 0 -2.0188 5.9090 4.5146 H 0 0 0 0 0 0 -2.8410 4.4136 4.0882 H 0 0 0 0 0 0 -1.8646 4.5141 5.5749 H 0 0 0 0 0 0 -2.1620 2.3064 4.8475 H 0 0 0 0 0 0 -1.5066 -0.0415 4.6368 H 0 0 0 0 0 0 0.5348 -0.6728 3.3843 H 0 0 0 0 0 0 -0.0791 4.1145 1.0948 H 0 0 0 0 0 0 0.6195 5.5005 1.9486 H 0 0 0 0 0 0 -0.6014 5.3875 -1.7162 H 0 0 0 0 0 0 -0.6723 5.8974 -0.0568 H 0 0 0 0 0 0 0.3572 8.0635 -0.5736 H 0 0 0 0 0 0 -1.0787 7.8189 -1.5373 H 0 0 0 0 0 0 0.8320 8.7399 -2.8918 H 0 0 0 0 0 0 0.2649 7.2023 -3.5020 H 0 0 0 0 0 0 2.7271 7.6520 -1.7490 H 0 0 0 0 0 0 2.7236 7.1679 -3.4273 H 0 0 0 0 0 0 3.1151 5.2227 -1.9481 H 0 0 0 0 0 0 1.6437 5.0062 -2.8461 H 0 0 0 0 0 0 3.0544 0.5446 2.7538 H 0 0 0 0 0 0 3.8473 1.8494 -0.9997 H 0 0 0 0 0 0 3.3647 2.3985 -2.5468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01005399 > 27.6998 > 0.000107708 > 1 > ZINC01005399-237 $$$$ ZINC01026106 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.3493 -3.9422 -1.2037 C 0 0 0 0 0 0 2.0715 -3.9743 0.2639 C 0 0 0 0 0 0 2.1309 -4.9443 1.2339 C 0 0 0 0 0 0 1.7313 -4.3046 2.4435 C 0 0 0 0 0 0 1.4563 -3.0035 2.1352 C 0 0 0 0 0 0 1.6634 -2.7910 0.8040 O 0 0 0 0 0 0 0.9135 -1.6262 3.1361 S 0 0 0 0 0 0 1.9709 -1.3872 4.1292 O 0 0 0 0 0 0 -0.4647 -1.9249 3.5516 O 0 0 0 0 0 0 0.8682 -0.2653 2.0619 N 0 0 0 0 0 0 -0.2403 -0.1916 1.0886 C 0 0 0 0 0 0 -0.3905 1.2200 0.4988 C 0 0 0 0 0 0 0.9359 1.7263 -0.0858 C 0 0 0 0 0 0 1.9788 1.7244 1.0412 C 0 0 0 0 0 0 2.1566 0.3188 1.6378 C 0 0 0 0 0 0 0.7731 3.1289 -0.6786 C 0 0 0 0 0 0 0.4148 4.0724 0.0137 O 0 0 0 0 0 0 1.0319 3.2959 -1.9692 N 0 0 0 0 0 0 2.5393 -6.3455 0.9829 C 0 0 0 0 0 0 2.8655 -6.7682 -0.1270 O 0 0 0 0 0 0 2.5096 -7.0846 2.1013 O 0 0 0 0 0 0 2.8730 -8.4519 2.0342 C 0 0 0 0 0 0 2.1751 -2.9493 -1.6185 H 0 0 0 0 0 0 3.3851 -4.2154 -1.4063 H 0 0 0 0 0 0 1.7073 -4.6463 -1.7333 H 0 0 0 0 0 0 1.6515 -4.7379 3.4292 H 0 0 0 0 0 0 -1.1723 -0.4793 1.5775 H 0 0 0 0 0 0 -0.0686 -0.9187 0.2946 H 0 0 0 0 0 0 -1.1658 1.2170 -0.2684 H 0 0 0 0 0 0 -0.7386 1.9012 1.2780 H 0 0 0 0 0 0 1.2612 1.0417 -0.8699 H 0 0 0 0 0 0 1.6758 2.4154 1.8306 H 0 0 0 0 0 0 2.9373 2.0901 0.6707 H 0 0 0 0 0 0 2.8300 0.3729 2.4945 H 0 0 0 0 0 0 2.6282 -0.3454 0.9130 H 0 0 0 0 0 0 1.3270 2.5272 -2.5473 H 0 0 0 0 0 0 0.9200 4.2249 -2.3446 H 0 0 0 0 0 0 2.2145 -8.9961 1.3559 H 0 0 0 0 0 0 3.9007 -8.5642 1.6862 H 0 0 0 0 0 0 2.7959 -8.9060 3.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01026106 > -31.3332 > 0.000208619 > 1 > ZINC01026106-238 $$$$ ZINC01059130 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.8796 -1.1622 -1.2455 C 0 0 0 0 0 0 1.7451 -1.1833 -2.0784 C 0 0 0 0 0 0 1.0795 0.0166 -2.3927 C 0 0 0 0 0 0 1.5376 1.2428 -1.8695 C 0 0 0 0 0 0 2.6807 1.2680 -1.0289 C 0 0 0 0 0 0 3.3477 0.0600 -0.7252 C 0 0 0 0 0 0 3.1851 2.5691 -0.4715 C 0 0 0 0 0 0 3.6327 3.4290 -1.2355 O 0 0 0 0 0 0 3.0237 2.7781 0.8536 N 0 0 0 0 0 0 2.3725 1.8663 1.7989 C 0 0 0 0 0 0 2.3299 2.6037 3.1395 C 0 0 0 0 0 0 2.4548 4.0746 2.7658 C 0 0 0 0 0 0 3.3062 4.0601 1.4966 C 0 0 0 0 0 0 0.8754 2.3985 -2.2052 O 0 0 0 0 0 0 0.0880 2.9791 -1.2815 C 0 0 0 0 0 0 -0.6606 2.3514 -0.3848 N 0 0 0 0 0 0 -1.1390 3.4140 0.3384 C 0 0 0 0 0 0 -0.6967 4.6092 -0.0712 N 0 0 0 0 0 0 0.0836 4.3122 -1.1392 N 0 0 0 0 0 0 0.8273 5.3850 -1.7949 C 0 0 0 0 0 0 1.1799 5.1103 -3.2598 C 0 0 0 0 0 0 0.3780 5.3497 -4.1531 O 0 0 0 0 0 0 2.3782 4.6040 -3.5330 N 0 0 0 0 0 0 -2.0317 3.2472 1.5097 N 0 3 0 0 0 0 -2.3488 2.1070 1.8384 O 0 0 0 0 0 0 -2.3991 4.2540 2.1097 O 0 5 0 0 0 0 3.3922 -2.0839 -1.0090 H 0 0 0 0 0 0 1.3853 -2.1198 -2.4796 H 0 0 0 0 0 0 0.2100 -0.0017 -3.0340 H 0 0 0 0 0 0 4.2246 0.0692 -0.0935 H 0 0 0 0 0 0 1.3608 1.6424 1.4568 H 0 0 0 0 0 0 2.9104 0.9223 1.8915 H 0 0 0 0 0 0 3.1853 2.3077 3.7489 H 0 0 0 0 0 0 1.4263 2.3883 3.7115 H 0 0 0 0 0 0 2.8902 4.6800 3.5619 H 0 0 0 0 0 0 1.4673 4.4820 2.5410 H 0 0 0 0 0 0 4.3690 4.1047 1.7386 H 0 0 0 0 0 0 3.0724 4.9132 0.8570 H 0 0 0 0 0 0 0.2308 6.2975 -1.7549 H 0 0 0 0 0 0 1.7341 5.5766 -1.2213 H 0 0 0 0 0 0 3.0099 4.3249 -2.7839 H 0 0 0 0 0 0 2.6076 4.4192 -4.4960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01059130 > 48.2436 > 0.000115154 > 1 > ZINC01059130-239 $$$$ ZINC01071794 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -5.5313 3.0627 4.0034 C 0 0 0 0 0 0 -4.4867 1.9310 4.1166 C 0 0 0 0 0 0 -4.3522 0.9359 2.9109 C 0 0 1 0 0 0 -3.1491 0.0085 3.2224 C 0 0 0 0 0 0 -5.6672 0.0890 2.9190 C 0 0 0 0 0 0 -5.7050 -0.9711 3.5415 O 0 0 0 0 0 0 -6.7350 0.6084 2.2832 N 0 0 0 0 0 0 -8.0148 0.0339 2.0639 C 0 0 0 0 0 0 -8.2565 -1.3595 2.0788 C 0 0 0 0 0 0 -9.5445 -1.8634 1.8141 C 0 0 0 0 0 0 -10.6143 -0.9834 1.5195 C 0 0 0 0 0 0 -10.3634 0.4017 1.4932 C 0 0 0 0 0 0 -9.0772 0.9083 1.7581 C 0 0 0 0 0 0 -11.9019 -1.3890 1.2470 O 0 0 0 0 0 0 -12.1851 -2.7804 1.2757 C 0 0 0 0 0 0 -4.0548 1.6013 1.5894 N 0 0 0 0 0 0 -3.2464 2.8379 1.6237 C 0 0 0 0 0 0 -4.2314 1.0017 0.3733 C 0 0 0 0 0 0 -4.5230 -0.1870 0.2514 O 0 0 0 0 0 0 -4.1317 1.8599 -0.9010 C 0 0 0 0 0 0 -4.8801 1.3420 -2.0389 N 0 0 0 0 0 0 -6.1278 0.8655 -2.1797 C 0 0 0 0 0 0 -6.4279 0.6507 -3.4464 N 0 0 0 0 0 0 -5.2736 1.0145 -4.1147 N 0 0 0 0 0 0 -4.3602 1.4405 -3.2885 N 0 0 0 0 0 0 -6.9898 0.6613 -1.1205 N 0 0 0 0 0 0 -5.3976 3.6787 3.1170 H 0 0 0 0 0 0 -6.5507 2.6772 3.9953 H 0 0 0 0 0 0 -5.4593 3.7248 4.8669 H 0 0 0 0 0 0 -4.7428 1.3543 5.0086 H 0 0 0 0 0 0 -3.5219 2.3620 4.3792 H 0 0 0 0 0 0 -2.2049 0.5527 3.2164 H 0 0 0 0 0 0 -3.2428 -0.4592 4.2039 H 0 0 0 0 0 0 -3.0664 -0.8005 2.4948 H 0 0 0 0 0 0 -6.6152 1.5497 1.9492 H 0 0 0 0 0 0 -7.4635 -2.0641 2.2824 H 0 0 0 0 0 0 -9.6817 -2.9332 1.8402 H 0 0 0 0 0 0 -11.1706 1.0818 1.2641 H 0 0 0 0 0 0 -8.9199 1.9761 1.7231 H 0 0 0 0 0 0 -11.9935 -3.2061 2.2617 H 0 0 0 0 0 0 -13.2394 -2.9377 1.0484 H 0 0 0 0 0 0 -11.6028 -3.3212 0.5284 H 0 0 0 0 0 0 -3.8666 3.7189 1.4595 H 0 0 0 0 0 0 -2.6999 2.9781 2.5523 H 0 0 0 0 0 0 -2.4623 2.8392 0.8649 H 0 0 0 0 0 0 -3.0829 1.9428 -1.1863 H 0 0 0 0 0 0 -4.5073 2.8649 -0.7127 H 0 0 0 0 0 0 -7.8256 0.1689 -1.3999 H 0 0 0 0 0 0 -6.5309 0.2090 -0.3377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC01071794 > 3_S_16_5_2_4 > -10.1704 > 8.39659e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC01071794-240 $$$$ ZINC01074244 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.6855 -2.0850 4.6710 C 0 0 0 0 0 0 -2.0738 -2.7834 3.4657 C 0 0 0 0 0 0 -2.2437 -3.9881 3.3034 O 0 0 0 0 0 0 -1.3500 -2.0212 2.6416 N 0 0 0 0 0 0 -0.6216 -2.5089 1.4726 C 0 0 1 0 0 0 -0.4292 -3.5804 1.5601 H 0 0 0 0 0 0 -1.3563 -2.2128 0.1465 C 0 0 2 0 0 0 -0.7933 -2.6728 -0.6681 H 0 0 0 0 0 0 -1.4742 -0.7036 -0.1099 C 0 0 1 0 0 0 -2.1303 -0.2476 0.6343 H 0 0 0 0 0 0 -0.0650 -0.0682 -0.0260 C 0 0 2 0 0 0 0.5595 -0.4528 -0.8355 H 0 0 0 0 0 0 0.4913 -0.4218 1.2383 O 0 0 0 0 0 0 0.7419 -1.7905 1.3978 C 0 0 1 0 0 0 1.3381 -2.1806 0.5684 H 0 0 0 0 0 0 1.4189 -2.0385 2.5878 O 0 0 0 0 0 0 2.7438 -1.6628 2.6936 C 0 0 0 0 0 0 3.4137 -0.8357 1.7562 C 0 0 0 0 0 0 4.7667 -0.4962 1.9379 C 0 0 0 0 0 0 5.4713 -0.9755 3.0592 C 0 0 0 0 0 0 4.8098 -1.7947 3.9980 C 0 0 0 0 0 0 3.4466 -2.1407 3.8234 C 0 0 0 0 0 0 2.7422 -2.9354 4.7037 O 0 0 0 0 0 0 3.4180 -3.4560 5.8381 C 0 0 0 0 0 0 6.8948 -0.6139 3.2467 C 0 0 0 0 0 0 7.5817 -0.9857 4.1972 O 0 0 0 0 0 0 -0.0751 1.4694 -0.0655 C 0 0 0 0 0 0 1.2227 1.9421 -0.3751 O 0 0 0 0 0 0 -2.0556 -0.5618 -1.3987 O 0 0 0 0 0 0 -2.6656 -2.7387 0.1027 O 0 0 0 0 0 0 -3.3607 -1.2919 4.3513 H 0 0 0 0 0 0 -3.2545 -2.7961 5.2705 H 0 0 0 0 0 0 -1.9051 -1.6569 5.2999 H 0 0 0 0 0 0 -1.1650 -1.0671 2.9034 H 0 0 0 0 0 0 2.9069 -0.4329 0.8922 H 0 0 0 0 0 0 5.2539 0.1390 1.2116 H 0 0 0 0 0 0 5.3698 -2.1477 4.8512 H 0 0 0 0 0 0 3.7788 -2.6581 6.4884 H 0 0 0 0 0 0 2.7259 -4.0659 6.4186 H 0 0 0 0 0 0 4.2539 -4.0935 5.5471 H 0 0 0 0 0 0 7.3040 0.0228 2.4618 H 0 0 0 0 0 0 -0.7536 1.8305 -0.8388 H 0 0 0 0 0 0 -0.4172 1.8812 0.8853 H 0 0 0 0 0 0 1.2596 2.8737 -0.2152 H 0 0 0 0 0 0 -2.2358 0.3518 -1.5615 H 0 0 0 0 0 0 -3.0602 -2.3549 -0.6705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC01074244 > 5_S_4_14_7_6 > 7_R_30_9_5_8 > 9_S_29_11_7_10 > 11_R_13_9_27_12 > 14_S_16_13_5_15 > 14.746 > 8.53668e-05 > 1 > 5_S_4_14_7_6 > 7_R_30_9_5_8 > 9_S_29_11_7_10 > 11_R_13_9_27_12 > 14_S_16_13_5_15 > 5_S_4_14_7_6 > 7_R_30_9_5_8 > 9_S_29_11_7_10 > 11_R_13_9_27_12 > 14_S_16_13_5_15 > ZINC01074244-241 $$$$ ZINC01075999 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.6969 -0.0156 -0.5349 C 0 0 0 0 0 0 2.4985 1.3132 -0.0786 O 0 0 0 0 0 0 1.2077 1.7960 -0.0195 C 0 0 0 0 0 0 0.0673 0.9568 -0.0315 C 0 0 0 0 0 0 -1.2260 1.5041 0.0679 C 0 0 0 0 0 0 -1.4102 2.8992 0.1870 C 0 0 0 0 0 0 -0.2729 3.7354 0.2012 C 0 0 0 0 0 0 1.0262 3.1970 0.0904 C 0 0 0 0 0 0 2.0920 4.0268 0.1036 N 0 0 0 0 0 0 2.4074 4.7226 1.3516 C 0 0 0 0 0 0 3.0427 3.8442 2.4304 C 0 0 0 0 0 0 2.6718 3.9176 3.5947 O 0 0 0 0 0 0 4.0041 3.0089 2.0631 N 0 0 0 0 0 0 3.2616 4.1046 -1.1742 S 0 0 0 0 0 0 4.5551 3.7537 -0.5725 O 0 0 0 0 0 0 2.7088 3.3465 -2.3032 O 0 0 0 0 0 0 3.2734 5.8646 -1.6335 C 0 0 0 0 0 0 -2.7649 3.4755 0.2931 N 0 3 0 0 0 0 -2.8692 4.6946 0.3853 O 0 0 0 0 0 0 -3.7225 2.7090 0.2817 O 0 5 0 0 0 0 2.3475 -0.7440 0.1975 H 0 0 0 0 0 0 2.1973 -0.1905 -1.4890 H 0 0 0 0 0 0 3.7628 -0.1859 -0.6859 H 0 0 0 0 0 0 0.1601 -0.1156 -0.1047 H 0 0 0 0 0 0 -2.0824 0.8448 0.0580 H 0 0 0 0 0 0 -0.4017 4.8043 0.2851 H 0 0 0 0 0 0 3.0953 5.5445 1.1634 H 0 0 0 0 0 0 1.5082 5.1810 1.7642 H 0 0 0 0 0 0 4.2735 2.9764 1.0813 H 0 0 0 0 0 0 4.4230 2.4032 2.7469 H 0 0 0 0 0 0 3.6683 6.4654 -0.8197 H 0 0 0 0 0 0 3.9150 5.9749 -2.5057 H 0 0 0 0 0 0 2.2607 6.1684 -1.8886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01075999 > -95.0756 > 7.29753e-05 > 1 > ZINC01075999-242 $$$$ ZINC01086208 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5321 4.0402 0.7397 C 0 0 0 0 0 0 0.6431 2.9887 0.1450 C 0 0 0 0 0 0 -0.7592 3.0584 -0.1203 C 0 0 0 0 0 0 -1.0169 1.8337 -0.6392 C 0 0 0 0 0 0 0.1282 1.0903 -0.6836 N 0 0 0 0 0 0 0.2213 0.1423 -1.0212 H 0 0 0 0 0 0 1.1654 1.8086 -0.1963 N 0 0 0 0 0 0 -2.2521 1.4406 -1.0336 O 0 0 0 0 0 0 -3.3135 2.2953 -0.8133 C 0 0 0 0 0 0 -3.1539 3.5406 -0.2857 C 0 0 0 0 0 0 -1.7892 4.1355 0.0700 C 0 0 1 0 0 0 -1.6104 4.9368 -0.6475 H 0 0 0 0 0 0 -1.7332 4.7226 1.4744 C 0 0 0 0 0 0 -1.8716 3.8853 2.5991 C 0 0 0 0 0 0 -1.8103 4.4247 3.8960 C 0 0 0 0 0 0 -1.6124 5.8141 4.0870 C 0 0 0 0 0 0 -1.4774 6.6607 2.9635 C 0 0 0 0 0 0 -1.5373 6.1064 1.6604 C 0 0 0 0 0 0 -1.2871 8.0041 3.2163 O 0 0 0 0 0 0 -1.2330 8.8980 2.1149 C 0 0 0 0 0 0 -1.5405 6.4134 5.3257 O 0 0 0 0 0 0 -1.6844 5.6017 6.4893 C 0 0 0 0 0 0 -1.5828 6.4932 7.7285 C 0 0 0 0 0 0 -1.6578 6.0247 8.8580 O 0 0 0 0 0 0 -1.4105 7.7945 7.5279 N 0 0 0 0 0 0 -4.2738 4.4005 -0.0677 C 0 0 0 0 0 0 -5.1995 5.0837 0.0697 N 0 0 0 0 0 0 -4.5195 1.7238 -1.1819 N 0 0 0 0 0 0 1.3267 5.0179 0.3050 H 0 0 0 0 0 0 1.3754 4.1152 1.8157 H 0 0 0 0 0 0 2.5857 3.8163 0.5711 H 0 0 0 0 0 0 -2.0149 2.8215 2.4700 H 0 0 0 0 0 0 -1.9159 3.7478 4.7296 H 0 0 0 0 0 0 -1.4326 6.7318 0.7878 H 0 0 0 0 0 0 -0.3772 8.6871 1.4724 H 0 0 0 0 0 0 -2.1494 8.8599 1.5241 H 0 0 0 0 0 0 -1.1227 9.9173 2.4848 H 0 0 0 0 0 0 -2.6537 5.1011 6.4973 H 0 0 0 0 0 0 -0.8989 4.8459 6.5355 H 0 0 0 0 0 0 -1.3572 8.1089 6.5680 H 0 0 0 0 0 0 -1.3398 8.4168 8.3144 H 0 0 0 0 0 0 -4.5619 0.7854 -1.5561 H 0 0 0 0 0 0 -5.4127 2.1893 -1.0767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 11 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 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 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 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 3 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01086208 > 11_R_3_10_13_12 > 19.9454 > 8.92891e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC01086208-243 $$$$ ZINC01086208 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5503 4.1157 0.6869 C 0 0 0 0 0 0 0.6349 3.1077 0.0765 C 0 0 0 0 0 0 -0.7104 3.1376 -0.1681 C 0 0 0 0 0 0 -0.9817 1.8809 -0.7507 C 0 0 0 0 0 0 0.0792 1.1055 -0.8729 N 0 0 0 0 0 0 2.0206 1.5327 -0.3120 H 0 0 0 0 0 0 1.0678 1.8699 -0.3598 N 0 0 0 0 0 0 -2.2174 1.4505 -1.1524 O 0 0 0 0 0 0 -3.2816 2.2795 -0.8522 C 0 0 0 0 0 0 -3.1385 3.5102 -0.2801 C 0 0 0 0 0 0 -1.7885 4.1582 0.0538 C 0 0 1 0 0 0 -1.6642 4.9733 -0.6596 H 0 0 0 0 0 0 -1.7243 4.7370 1.4618 C 0 0 0 0 0 0 -1.8259 3.8878 2.5815 C 0 0 0 0 0 0 -1.7544 4.4180 3.8817 C 0 0 0 0 0 0 -1.5829 5.8097 4.0809 C 0 0 0 0 0 0 -1.4864 6.6682 2.9624 C 0 0 0 0 0 0 -1.5560 6.1232 1.6558 C 0 0 0 0 0 0 -1.3209 8.0134 3.2228 O 0 0 0 0 0 0 -1.3418 8.9200 2.1306 C 0 0 0 0 0 0 -1.5017 6.4005 5.3231 O 0 0 0 0 0 0 -1.6081 5.5766 6.4822 C 0 0 0 0 0 0 -1.5037 6.4600 7.7269 C 0 0 0 0 0 0 -1.5222 5.9782 8.8531 O 0 0 0 0 0 0 -1.3921 7.7693 7.5349 N 0 0 0 0 0 0 -4.2817 4.3167 0.0109 C 0 0 0 0 0 0 -5.2243 4.9611 0.2089 N 0 0 0 0 0 0 -4.4902 1.6953 -1.1962 N 0 0 0 0 0 0 1.2959 5.1213 0.3516 H 0 0 0 0 0 0 1.4695 4.0977 1.7742 H 0 0 0 0 0 0 2.5898 3.9261 0.4192 H 0 0 0 0 0 0 -1.9496 2.8222 2.4454 H 0 0 0 0 0 0 -1.8327 3.7323 4.7112 H 0 0 0 0 0 0 -1.4793 6.7576 0.7868 H 0 0 0 0 0 0 -0.5013 8.7508 1.4564 H 0 0 0 0 0 0 -2.2760 8.8507 1.5713 H 0 0 0 0 0 0 -1.2599 9.9391 2.5084 H 0 0 0 0 0 0 -2.5666 5.0557 6.5029 H 0 0 0 0 0 0 -0.8064 4.8371 6.5084 H 0 0 0 0 0 0 -1.3810 8.0949 6.5774 H 0 0 0 0 0 0 -1.3232 8.3864 8.3257 H 0 0 0 0 0 0 -4.5175 0.7669 -1.5974 H 0 0 0 0 0 0 -5.3914 2.1259 -1.0319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 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 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 3 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01086208 > 11_R_3_10_13_12 > 26.7725 > 6.2025e-05 > 1 > 11_R_3_10_13_12 > 11_R_3_10_13_12 > ZINC01086208-244 $$$$ ZINC01109918 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -5.7211 6.5617 -6.7909 C 0 0 0 0 0 0 -5.0982 6.4407 -5.4129 C 0 0 0 0 0 0 -3.7046 6.2699 -5.2878 C 0 0 0 0 0 0 -3.1001 6.1555 -4.0209 C 0 0 0 0 0 0 -3.9130 6.2186 -2.8611 C 0 0 0 0 0 0 -5.3081 6.3838 -2.9891 C 0 0 0 0 0 0 -5.9148 6.4966 -4.2629 C 0 0 0 0 0 0 -7.2696 6.6611 -4.4570 O 0 0 0 0 0 0 -8.1219 6.6842 -3.3103 C 0 0 0 0 0 0 -9.5740 6.8536 -3.7632 C 0 0 0 0 0 0 -10.4970 6.8313 -2.9591 O 0 0 0 0 0 0 -9.7962 7.0260 -5.0609 N 0 0 0 0 0 0 -3.2686 6.1020 -1.1797 S 0 0 0 0 0 0 -4.2892 6.6078 -0.2510 O 0 0 0 0 0 0 -1.8998 6.6315 -1.1219 O 0 0 0 0 0 0 -3.1820 4.4142 -0.9030 N 0 0 1 0 0 0 -2.1073 3.6499 -1.5255 C 0 0 0 0 0 0 -1.9943 2.3078 -0.7989 C 0 0 1 0 0 0 -2.8928 1.7086 -0.9615 H 0 0 0 0 0 0 -0.7506 1.4921 -1.1477 C 0 0 0 0 0 0 -0.4393 0.7343 0.1376 C 0 0 0 0 0 0 -1.4075 1.3180 1.1695 C 0 0 0 0 0 0 -1.8470 2.5383 0.5932 O 0 0 0 0 0 0 -1.3879 5.9183 -3.9774 Cl 0 0 0 0 0 0 -6.4528 5.7681 -6.9452 H 0 0 0 0 0 0 -6.2289 7.5214 -6.8915 H 0 0 0 0 0 0 -4.9723 6.4904 -7.5802 H 0 0 0 0 0 0 -3.0829 6.2226 -6.1701 H 0 0 0 0 0 0 -5.8928 6.4214 -2.0831 H 0 0 0 0 0 0 -8.0395 5.7539 -2.7460 H 0 0 0 0 0 0 -7.8649 7.5152 -2.6516 H 0 0 0 0 0 0 -8.9977 7.0323 -5.6768 H 0 0 0 0 0 0 -10.7415 7.1420 -5.3861 H 0 0 0 0 0 0 -3.1428 4.2509 0.1050 H 0 0 0 0 0 0 -1.1708 4.2029 -1.4333 H 0 0 0 0 0 0 -2.3096 3.5098 -2.5871 H 0 0 0 0 0 0 0.0844 2.1506 -1.3913 H 0 0 0 0 0 0 -0.9161 0.8327 -2.0001 H 0 0 0 0 0 0 -0.5829 -0.3412 0.0287 H 0 0 0 0 0 0 0.5957 0.9050 0.4365 H 0 0 0 0 0 0 -2.2649 0.6578 1.3105 H 0 0 0 0 0 0 -0.9404 1.4808 2.1414 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 24 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC01109918 > 18_R_23_17_20_19 > -27.5878 > 9.14911e-05 > 1 > 16_R_13_17_34 > 18_R_23_17_20_19 > 16_R_13_17_34 > 18_R_23_17_20_19 > ZINC01109918-245 $$$$ ZINC01160890 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.6341 5.0416 0.0005 C 0 0 0 0 0 0 -3.8878 5.6637 -0.1576 C 0 0 0 0 0 0 -3.9866 7.0761 -0.1974 C 0 0 0 0 0 0 -2.8098 7.8400 -0.0833 C 0 0 0 0 0 0 -1.5578 7.2170 0.0788 C 0 0 0 0 0 0 -1.4595 5.8125 0.1348 C 0 0 0 0 0 0 -0.1282 5.1999 0.2846 C 0 0 0 0 0 0 0.3085 4.2366 1.1369 C 0 0 0 0 0 0 1.6928 3.7459 1.0013 C 0 0 0 0 0 0 2.4946 4.1480 0.1580 O 0 0 0 0 0 0 2.0862 2.7888 1.8554 N 0 0 0 0 0 0 1.3529 2.2401 2.8309 C 0 0 0 0 0 0 1.8022 1.3636 3.5582 O 0 0 0 0 0 0 0.1045 2.7007 2.9728 N 0 0 0 0 0 0 -0.4900 3.6544 2.2380 C 0 0 0 0 0 0 -1.6389 3.9705 2.5388 O 0 0 0 0 0 0 -5.1661 7.7701 -0.3471 O 0 0 0 0 0 0 -6.3846 7.0336 -0.3654 C 0 0 0 0 0 0 -7.5846 7.9903 -0.4732 C 0 0 0 0 0 0 -7.3830 9.2046 -0.5154 O 0 0 0 0 0 0 -8.8360 7.4739 -0.5231 N 0 0 0 0 0 0 -9.1820 6.0499 -0.4134 C 0 0 0 0 0 0 -10.1017 5.8355 0.8007 C 0 0 0 0 0 0 -11.2533 6.6600 0.6767 O 0 0 0 0 0 0 -10.9325 8.0456 0.6259 C 0 0 0 0 0 0 -10.0337 8.3221 -0.5901 C 0 0 0 0 0 0 -2.5828 3.9633 0.0250 H 0 0 0 0 0 0 -4.7566 5.0310 -0.2463 H 0 0 0 0 0 0 -2.8727 8.9181 -0.1179 H 0 0 0 0 0 0 -0.6715 7.8286 0.1654 H 0 0 0 0 0 0 0.5700 5.5484 -0.4642 H 0 0 0 0 0 0 3.0298 2.4502 1.7517 H 0 0 0 0 0 0 -0.4443 2.3004 3.7171 H 0 0 0 0 0 0 -6.3940 6.3574 -1.2213 H 0 0 0 0 0 0 -6.4770 6.4532 0.5538 H 0 0 0 0 0 0 -9.7034 5.7491 -1.3232 H 0 0 0 0 0 0 -8.3227 5.3867 -0.3317 H 0 0 0 0 0 0 -9.5782 6.0573 1.7323 H 0 0 0 0 0 0 -10.4193 4.7938 0.8541 H 0 0 0 0 0 0 -10.4417 8.3533 1.5509 H 0 0 0 0 0 0 -11.8561 8.6199 0.5499 H 0 0 0 0 0 0 -9.8016 9.3877 -0.6315 H 0 0 0 0 0 0 -10.5739 8.0975 -1.5103 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 17 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 15 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 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01160890 > -30.0953 > 0.000108201 > 1 > ZINC01160890-246 $$$$ ZINC01199551 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.9130 1.8958 -6.0151 C 0 0 0 0 0 0 2.8469 2.9543 -5.4502 C 0 0 0 0 0 0 3.3944 3.9177 -6.3215 C 0 0 0 0 0 0 4.2572 4.9137 -5.8292 C 0 0 0 0 0 0 4.5860 4.9618 -4.4564 C 0 0 0 0 0 0 4.0337 3.9944 -3.5875 C 0 0 0 0 0 0 3.1660 2.9881 -4.0709 C 0 0 0 0 0 0 2.6279 2.0559 -3.2558 N 0 0 0 0 0 0 2.5515 2.1919 -1.8118 C 0 0 2 0 0 0 3.5538 2.3497 -1.4074 H 0 0 0 0 0 0 1.9124 0.9383 -1.1811 C 0 0 1 0 0 0 2.7023 0.3671 -0.6895 H 0 0 0 0 0 0 0.9317 1.5086 -0.1507 C 0 0 1 0 0 0 1.0578 1.0552 0.8333 H 0 0 0 0 0 0 1.2561 3.0102 -0.1226 C 0 0 1 0 0 0 2.0679 3.1728 0.5894 H 0 0 0 0 0 0 1.7473 3.2533 -1.4348 O 0 0 0 0 0 0 0.0719 3.9354 0.2026 C 0 0 0 0 0 0 0.5428 5.1885 0.6674 O 0 0 0 0 0 0 -0.3718 1.2254 -0.6197 O 0 0 0 0 0 0 1.2547 0.1083 -2.1443 O 0 0 0 0 0 0 5.4939 6.0033 -3.9374 N 0 3 0 0 0 0 5.8275 5.9497 -2.7579 O 0 0 0 0 0 0 5.8839 6.8696 -4.7143 O 0 5 0 0 0 0 0.9237 1.9827 -5.5645 H 0 0 0 0 0 0 1.7983 1.9986 -7.0943 H 0 0 0 0 0 0 2.3024 0.8973 -5.8146 H 0 0 0 0 0 0 3.1542 3.9011 -7.3748 H 0 0 0 0 0 0 4.6682 5.6455 -6.5102 H 0 0 0 0 0 0 4.2816 4.0492 -2.5389 H 0 0 0 0 0 0 1.8114 1.5950 -3.6344 H 0 0 0 0 0 0 -0.5673 4.0602 -0.6725 H 0 0 0 0 0 0 -0.5429 3.4937 0.9880 H 0 0 0 0 0 0 -0.1849 5.7909 0.6915 H 0 0 0 0 0 0 -0.1840 0.7037 -1.4027 H 0 0 0 0 0 0 1.9344 -0.2073 -2.7244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01199551 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 16.6968 > 9.29135e-05 > 1 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC01199551-247 $$$$ ZINC01203468 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.8816 -0.5540 -0.0425 C 0 0 0 0 0 0 2.5229 0.1299 -0.0611 C 0 0 0 0 0 0 2.4779 1.5245 0.1488 C 0 0 0 0 0 0 1.2506 2.2101 0.1702 C 0 0 0 0 0 0 0.0395 1.5095 -0.0166 C 0 0 0 0 0 0 0.0847 0.1193 -0.2343 C 0 0 0 0 0 0 1.3094 -0.5861 -0.2665 C 0 0 0 0 0 0 1.2692 -2.0435 -0.5063 N 0 3 0 0 0 0 0.3151 -2.6659 -0.0498 O 0 0 0 0 0 0 2.1618 -2.5615 -1.1685 O 0 5 0 0 0 0 -1.1657 2.1168 0.0018 N 0 0 0 0 0 0 -1.3473 3.5501 0.1297 C 0 0 2 0 0 0 -0.7758 3.9092 0.9883 H 0 0 0 0 0 0 -2.8313 3.8796 0.2865 C 0 0 2 0 0 0 -3.4351 3.1801 -0.2967 H 0 0 0 0 0 0 -2.8809 5.2665 -0.3125 C 0 0 1 0 0 0 -2.4693 6.0058 0.3776 H 0 0 0 0 0 0 -1.9595 5.0800 -1.5207 C 0 0 2 0 0 0 -2.4858 4.5328 -2.3055 H 0 0 0 0 0 0 -0.9165 4.2548 -0.9929 O 0 0 0 0 0 0 -1.3734 6.3950 -2.0577 C 0 0 0 0 0 0 -0.8041 6.1986 -3.3396 O 0 0 0 0 0 0 -4.2225 5.5675 -0.6320 O 0 0 0 0 0 0 -3.2348 3.9266 1.6349 O 0 0 0 0 0 0 4.1751 -0.8456 -1.0516 H 0 0 0 0 0 0 4.6555 0.1050 0.3520 H 0 0 0 0 0 0 3.8612 -1.4462 0.5843 H 0 0 0 0 0 0 3.3905 2.0842 0.2954 H 0 0 0 0 0 0 1.2629 3.2796 0.3192 H 0 0 0 0 0 0 -0.8324 -0.4319 -0.3834 H 0 0 0 0 0 0 -1.9209 1.6239 -0.4527 H 0 0 0 0 0 0 -2.1689 7.1357 -2.1531 H 0 0 0 0 0 0 -0.6326 6.8009 -1.3681 H 0 0 0 0 0 0 -0.4296 7.0133 -3.6369 H 0 0 0 0 0 0 -4.7181 5.4024 0.1598 H 0 0 0 0 0 0 -2.9721 3.1074 2.0307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01203468 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 31.8632 > 9.80683e-05 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01203468-248 $$$$ ZINC01203595 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.4164 2.3156 3.2904 C 0 0 0 0 0 0 -1.4725 1.1253 3.3539 C 0 0 0 0 0 0 -1.2749 0.4774 4.5903 C 0 0 0 0 0 0 -0.4088 -0.6268 4.6849 C 0 0 0 0 0 0 0.2735 -1.1018 3.5433 C 0 0 0 0 0 0 0.0738 -0.4482 2.3072 C 0 0 0 0 0 0 -0.7946 0.6637 2.1991 C 0 0 0 0 0 0 -0.9938 1.3074 1.0276 N 0 0 0 0 0 0 -0.2159 1.0526 -0.1715 C 0 0 1 0 0 0 -0.2805 -0.0159 -0.3966 H 0 0 0 0 0 0 -0.8026 1.8911 -1.3189 C 0 0 1 0 0 0 -0.7728 2.9443 -1.0323 H 0 0 0 0 0 0 0.0227 1.6698 -2.6014 C 0 0 1 0 0 0 -0.2648 2.4198 -3.3404 H 0 0 0 0 0 0 1.5387 1.7596 -2.3424 C 0 0 1 0 0 0 1.8397 2.8031 -2.2390 H 0 0 0 0 0 0 1.9427 0.9724 -1.0717 C 0 0 2 0 0 0 1.8002 -0.0979 -1.2385 H 0 0 0 0 0 0 1.1101 1.4198 -0.0027 O 0 0 0 0 0 0 3.3997 1.2264 -0.6526 C 0 0 0 0 0 0 3.8013 0.2662 0.3096 O 0 0 0 0 0 0 2.1232 1.1963 -3.4950 O 0 0 0 0 0 0 -0.3191 0.4016 -3.1429 O 0 0 0 0 0 0 -2.1344 1.4833 -1.5617 O 0 0 0 0 0 0 1.1783 -2.2636 3.6398 N 0 3 0 0 0 0 1.4539 -2.6880 4.7581 O 0 0 0 0 0 0 1.5991 -2.7628 2.6016 O 0 5 0 0 0 0 -3.2028 2.1411 2.5554 H 0 0 0 0 0 0 -2.8960 2.4962 4.2527 H 0 0 0 0 0 0 -1.8715 3.2186 3.0143 H 0 0 0 0 0 0 -1.7865 0.8234 5.4769 H 0 0 0 0 0 0 -0.2683 -1.1133 5.6398 H 0 0 0 0 0 0 0.6204 -0.8093 1.4485 H 0 0 0 0 0 0 -1.3430 2.2498 1.1202 H 0 0 0 0 0 0 4.0553 1.1317 -1.5197 H 0 0 0 0 0 0 3.5240 2.2365 -0.2608 H 0 0 0 0 0 0 4.7072 0.4158 0.5322 H 0 0 0 0 0 0 1.4839 0.5348 -3.7581 H 0 0 0 0 0 0 -1.2602 0.3446 -2.9977 H 0 0 0 0 0 0 -2.4656 1.1938 -0.7195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01203595 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 13.2107 > 7.92754e-05 > 1 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC01203595-249 $$$$ ZINC01204694 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.5076 0.5542 2.0567 C 0 0 0 0 0 0 -2.0048 0.5292 0.6061 C 0 0 1 0 0 0 -2.0215 -0.5071 0.2626 H 0 0 0 0 0 0 -2.8144 1.4096 -0.3605 C 0 0 2 0 0 0 -3.8532 1.0778 -0.4020 H 0 0 0 0 0 0 -2.1835 1.3410 -1.7648 C 0 0 2 0 0 0 -2.3419 0.3410 -2.1715 H 0 0 0 0 0 0 -0.6690 1.6398 -1.7431 C 0 0 2 0 0 0 -0.2255 1.3587 -2.7002 H 0 0 0 0 0 0 0.0062 0.8047 -0.6303 C 0 0 2 0 0 0 -0.0074 -0.2588 -0.8812 H 0 0 0 0 0 0 -0.6693 1.0179 0.5757 O 0 0 0 0 0 0 1.3871 1.2154 -0.5440 N 0 0 0 0 0 0 2.3279 0.6006 0.2037 C 0 0 0 0 0 0 3.6244 1.1542 0.2404 C 0 0 0 0 0 0 4.6411 0.5426 1.0011 C 0 0 0 0 0 0 4.3796 -0.6312 1.7398 C 0 0 0 0 0 0 3.0807 -1.1814 1.7058 C 0 0 0 0 0 0 2.0618 -0.5736 0.9459 C 0 0 0 0 0 0 5.4661 -1.2851 2.5510 C 0 0 0 0 0 0 5.1926 -2.3261 3.1897 O 0 0 0 0 0 0 -0.4315 3.0253 -1.5455 O 0 0 0 0 0 0 -2.8216 2.2758 -2.6085 O 0 0 0 0 0 0 -2.7758 2.7278 0.1630 O 0 0 0 0 0 0 -3.5438 0.2216 2.1185 H 0 0 0 0 0 0 -1.9079 -0.1113 2.6786 H 0 0 0 0 0 0 -2.4476 1.5484 2.4989 H 0 0 0 0 0 0 1.5594 2.1645 -0.8525 H 0 0 0 0 0 0 3.8593 2.0488 -0.3156 H 0 0 0 0 0 0 5.6354 0.9650 1.0273 H 0 0 0 0 0 0 2.8787 -2.0773 2.2752 H 0 0 0 0 0 0 1.0820 -1.0227 0.9585 H 0 0 0 0 0 0 -0.8084 3.2248 -0.6982 H 0 0 0 0 0 0 -2.5301 3.1205 -2.2851 H 0 0 0 0 0 0 -2.1677 2.6893 0.8918 H 0 0 0 0 0 0 6.6046 -0.7657 2.5575 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01204694 > 2_S_12_4_1_3 > 4_R_24_6_2_5 > 6_R_23_8_4_7 > 8_R_22_10_6_9 > 10_S_12_13_8_11 > 4.05452 > 0.000109134 > 1 > 2_S_12_4_1_3 > 4_R_24_6_2_5 > 6_R_23_8_4_7 > 8_R_22_10_6_9 > 10_S_12_13_8_11 > 2_S_12_4_1_3 > 4_R_24_6_2_5 > 6_R_23_8_4_7 > 8_R_22_10_6_9 > 10_S_12_13_8_11 > ZINC01204694-250 $$$$ ZINC01233816 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.1732 -0.8562 0.5443 C 0 0 0 0 0 0 0.0819 -0.0816 0.1754 C 0 0 0 0 0 0 -0.0299 1.2784 -0.1784 C 0 0 0 0 0 0 1.1145 2.0192 -0.5268 C 0 0 0 0 0 0 2.3894 1.4106 -0.5261 C 0 0 0 0 0 0 2.4952 0.0485 -0.1673 C 0 0 0 0 0 0 1.3524 -0.7059 0.1820 C 0 0 0 0 0 0 1.4388 -2.0090 0.5201 N 0 0 0 0 0 0 2.6125 -2.8351 0.3456 C 0 0 1 0 0 0 3.4273 -2.3982 0.9288 H 0 0 0 0 0 0 2.2626 -4.2479 0.8754 C 0 0 2 0 0 0 2.1235 -4.1769 1.9555 H 0 0 0 0 0 0 3.3923 -5.2571 0.5516 C 0 0 1 0 0 0 3.0281 -6.2758 0.6961 H 0 0 0 0 0 0 3.9102 -5.1032 -0.8940 C 0 0 2 0 0 0 4.8048 -5.7110 -1.0391 H 0 0 0 0 0 0 4.1957 -3.6267 -1.2212 C 0 0 2 0 0 0 4.9710 -3.2460 -0.5530 H 0 0 0 0 0 0 2.9819 -2.9182 -0.9992 O 0 0 0 0 0 0 4.6585 -3.3750 -2.6640 C 0 0 0 0 0 0 2.9295 -5.5242 -1.8215 O 0 0 0 0 0 0 4.4630 -5.0899 1.4612 O 0 0 0 0 0 0 1.0280 -4.6848 0.3404 O 0 0 0 0 0 0 3.5919 2.1822 -0.8959 N 0 3 0 0 0 0 4.6788 1.6128 -0.8739 O 0 0 0 0 0 0 3.4499 3.3606 -1.2075 O 0 5 0 0 0 0 -1.3305 -1.6789 -0.1540 H 0 0 0 0 0 0 -1.0840 -1.2674 1.5504 H 0 0 0 0 0 0 -2.0586 -0.2209 0.5196 H 0 0 0 0 0 0 -0.9958 1.7625 -0.1865 H 0 0 0 0 0 0 1.0115 3.0604 -0.7977 H 0 0 0 0 0 0 3.4710 -0.4125 -0.1761 H 0 0 0 0 0 0 0.5835 -2.5543 0.5211 H 0 0 0 0 0 0 4.8772 -2.3178 -2.8155 H 0 0 0 0 0 0 5.5675 -3.9351 -2.8843 H 0 0 0 0 0 0 3.9047 -3.6590 -3.3979 H 0 0 0 0 0 0 2.6482 -4.7293 -2.2594 H 0 0 0 0 0 0 4.1761 -5.3891 2.3119 H 0 0 0 0 0 0 1.2096 -4.9196 -0.5624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01233816 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > 6.17448 > 6.61149e-05 > 1 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > ZINC01233816-251 $$$$ ZINC01281152 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.3359 -5.5308 -1.5024 C 0 0 0 0 0 0 1.9751 -4.8254 -1.4608 C 0 0 0 0 0 0 1.3451 -4.8391 -0.0606 C 0 0 0 0 0 0 0.0004 -4.1381 -0.0380 C 0 0 0 0 0 0 -1.1693 -4.8209 -0.0184 C 0 0 0 0 0 0 -2.4400 -4.1011 0.0132 C 0 0 0 0 0 0 -3.5438 -4.6384 0.0278 O 0 0 0 0 0 0 -2.3289 -2.7574 0.0261 N 0 0 0 0 0 0 -3.1971 -2.2501 0.0475 H 0 0 0 0 0 0 -1.1069 -2.0886 0.0129 C 0 0 0 0 0 0 0.0145 -2.7374 -0.0153 N 0 0 0 0 0 0 -1.2052 -0.7129 0.0319 N 0 0 0 0 0 0 -0.0460 0.0628 0.0116 N 0 0 0 0 0 0 -0.1082 1.4453 0.0170 C 0 0 0 0 0 0 1.2217 2.1086 -0.0111 C 0 0 0 0 0 0 1.2024 3.4036 -0.0069 N 0 0 0 0 0 0 -0.0187 4.0607 0.0226 N 0 0 0 0 0 0 0.0313 5.0703 0.0245 H 0 0 0 0 0 0 -1.2416 3.4585 0.0484 C 0 0 0 0 0 0 -2.2591 4.1438 0.0734 O 0 0 0 0 0 0 -1.2595 2.0517 0.0447 N 0 0 0 0 0 0 2.4950 1.3074 -0.0423 C 0 0 0 0 0 0 3.7573 -5.5038 -2.5076 H 0 0 0 0 0 0 4.0494 -5.0525 -0.8307 H 0 0 0 0 0 0 3.2477 -6.5771 -1.2083 H 0 0 0 0 0 0 1.2979 -5.3038 -2.1698 H 0 0 0 0 0 0 2.0922 -3.7946 -1.7979 H 0 0 0 0 0 0 2.0074 -4.3483 0.6539 H 0 0 0 0 0 0 1.2266 -5.8663 0.2875 H 0 0 0 0 0 0 -1.1783 -5.9006 -0.0293 H 0 0 0 0 0 0 -2.0622 -0.1692 0.0531 H 0 0 0 0 0 0 0.8172 -0.4682 -0.0115 H 0 0 0 0 0 0 2.5415 0.6791 -0.9320 H 0 0 0 0 0 0 3.3645 1.9650 -0.0603 H 0 0 0 0 0 0 2.5818 0.6743 0.8410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01281152 > -33.4489 > 6.88591e-05 > 1 > ZINC01281152-252 $$$$ ZINC01281152 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.3444 -5.5348 -1.4345 C 0 0 0 0 0 0 1.9533 -4.8862 -1.4561 C 0 0 0 0 0 0 1.4598 -4.4780 -0.0596 C 0 0 0 0 0 0 0.0827 -3.8446 -0.1061 C 0 0 0 0 0 0 -1.0707 -4.5707 0.2272 C 0 0 0 0 0 0 -2.2841 -3.8799 0.1272 C 0 0 0 0 0 0 -3.4504 -4.5061 0.4359 O 0 0 0 0 0 0 -2.3364 -2.6031 -0.2687 N 0 0 0 0 0 0 -3.3283 -5.4021 0.6953 H 0 0 0 0 0 0 -1.1926 -2.0249 -0.5710 C 0 0 0 0 0 0 0.0252 -2.5629 -0.5041 N 0 0 0 0 0 0 -1.2623 -0.7158 -0.9685 N 0 0 0 0 0 0 -0.1067 0.0385 -0.7386 N 0 0 0 0 0 0 -0.1561 1.3381 -0.2657 C 0 0 0 0 0 0 1.1792 1.8940 0.0800 C 0 0 0 0 0 0 1.1845 3.1093 0.5283 N 0 0 0 0 0 0 -0.0188 3.7877 0.6492 N 0 0 0 0 0 0 0.0476 4.7322 1.0018 H 0 0 0 0 0 0 -1.2466 3.2861 0.3331 C 0 0 0 0 0 0 -2.2454 3.9832 0.4828 O 0 0 0 0 0 0 -1.2895 1.9681 -0.1557 N 0 0 0 0 0 0 2.4326 1.0781 -0.0865 C 0 0 0 0 0 0 3.6606 -5.8081 -2.4418 H 0 0 0 0 0 0 4.0925 -4.8536 -1.0276 H 0 0 0 0 0 0 3.3507 -6.4416 -0.8288 H 0 0 0 0 0 0 1.2376 -5.5762 -1.9047 H 0 0 0 0 0 0 1.9735 -4.0066 -2.1014 H 0 0 0 0 0 0 2.1552 -3.7692 0.3917 H 0 0 0 0 0 0 1.4348 -5.3462 0.5996 H 0 0 0 0 0 0 -1.0110 -5.6025 0.5379 H 0 0 0 0 0 0 -2.1525 -0.2658 -0.7968 H 0 0 0 0 0 0 0.7056 -0.5636 -0.6395 H 0 0 0 0 0 0 2.5644 0.7717 -1.1245 H 0 0 0 0 0 0 3.3114 1.6568 0.1990 H 0 0 0 0 0 0 2.4063 0.1878 0.5420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01281152 > -143.242 > 7.52572e-05 > 1 > ZINC01281152-253 $$$$ ZINC01281152 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.4079 -3.6411 -3.1013 C 0 0 0 0 0 0 1.4196 -3.1880 -2.0212 C 0 0 0 0 0 0 0.9714 -4.3466 -1.1076 C 0 0 0 0 0 0 -0.0477 -3.9722 -0.0371 C 0 0 0 0 0 0 -0.6676 -4.8847 0.7385 C 0 0 0 0 0 0 -1.6524 -4.4425 1.7323 C 0 0 0 0 0 0 -2.2186 -5.2473 2.4649 O 0 0 0 0 0 0 -1.9219 -3.0669 1.8175 N 0 0 0 0 0 0 0.0486 -1.9391 -0.5245 H 0 0 0 0 0 0 -1.2899 -2.2496 1.0431 C 0 0 0 0 0 0 -0.3456 -2.6296 0.1110 N 0 0 0 0 0 0 -1.5320 -0.8967 1.1125 N 0 0 0 0 0 0 -0.4746 0.0433 1.2296 N 0 0 0 0 0 0 0.2641 0.5261 0.1539 C 0 0 0 0 0 0 1.2461 1.5774 0.5335 C 0 0 0 0 0 0 1.9697 2.0466 -0.4322 N 0 0 0 0 0 0 1.7877 1.5539 -1.7149 N 0 0 0 0 0 0 2.3804 1.9621 -2.4254 H 0 0 0 0 0 0 0.8968 0.5872 -2.0715 C 0 0 0 0 0 0 0.8332 0.2124 -3.2376 O 0 0 0 0 0 0 0.0930 0.0556 -1.0474 N 0 0 0 0 0 0 1.3782 2.0517 1.9555 C 0 0 0 0 0 0 2.7045 -2.8012 -3.7307 H 0 0 0 0 0 0 3.3125 -4.0612 -2.6607 H 0 0 0 0 0 0 1.9662 -4.3990 -3.7492 H 0 0 0 0 0 0 0.5518 -2.7388 -2.5078 H 0 0 0 0 0 0 1.8906 -2.4031 -1.4277 H 0 0 0 0 0 0 1.8399 -4.7840 -0.6128 H 0 0 0 0 0 0 0.5366 -5.1379 -1.7207 H 0 0 0 0 0 0 -0.4583 -5.9391 0.6387 H 0 0 0 0 0 0 -2.3990 -0.6447 1.5692 H 0 0 0 0 0 0 -0.2303 0.3012 2.1756 H 0 0 0 0 0 0 1.6925 1.2412 2.6133 H 0 0 0 0 0 0 2.1283 2.8399 2.0298 H 0 0 0 0 0 0 0.4378 2.4636 2.3223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01281152 > -41.453 > 6.77985e-05 > 1 > ZINC01281152-254 $$$$ ZINC01318518 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.5516 0.1460 2.1160 C 0 0 0 0 0 0 -4.2213 0.5657 1.4382 C 0 0 1 0 0 0 -4.4860 1.8207 0.5665 C 0 0 0 0 0 0 -4.6433 3.1195 1.3751 C 0 0 0 0 0 0 -3.3885 3.4244 2.2259 C 0 0 2 0 0 0 -2.5642 3.4851 1.5146 H 0 0 0 0 0 0 -3.0946 2.2186 3.1738 C 0 0 2 0 0 0 -2.0862 2.3353 3.5671 H 0 0 0 0 0 0 -3.0694 0.8507 2.4386 C 0 0 2 0 0 0 -3.0889 0.0674 3.1989 H 0 0 0 0 0 0 -1.7701 0.6227 1.6414 C 0 0 0 0 0 0 -2.1371 -0.2198 0.4123 C 0 0 0 0 0 0 -3.6320 -0.5705 0.5415 C 0 0 1 0 0 0 -4.0965 -0.5459 -0.4452 H 0 0 0 0 0 0 -3.7851 -2.0071 1.0934 C 0 0 0 0 0 0 -3.2270 -2.3682 2.1228 O 0 0 0 0 0 0 -4.5341 -2.8596 0.4043 N 0 0 0 0 0 0 -4.0082 2.2095 4.4203 C 0 0 0 0 0 0 -4.0063 3.5527 5.1599 C 0 0 0 0 0 0 -4.3583 4.6761 4.1995 C 0 0 0 0 0 0 -5.4493 5.4421 4.4083 C 0 0 0 0 0 0 -5.8956 6.4327 3.4272 C 0 0 0 0 0 0 -6.7280 7.2997 3.6822 O 0 0 0 0 0 0 -5.3452 6.3124 2.0133 C 0 0 0 0 0 0 -3.8443 5.9771 2.0349 C 0 0 0 0 0 0 -3.4194 4.8033 2.9828 C 0 0 2 0 0 0 -1.9700 5.1401 3.4596 C 0 0 0 0 0 0 -1.9257 6.3059 4.2644 O 0 0 0 0 0 0 -6.0833 0.9812 2.5639 H 0 0 0 0 0 0 -6.2364 -0.2938 1.3908 H 0 0 0 0 0 0 -5.3922 -0.5902 2.9050 H 0 0 0 0 0 0 -3.6688 1.9707 -0.1394 H 0 0 0 0 0 0 -5.3728 1.6649 -0.0491 H 0 0 0 0 0 0 -5.5332 3.0861 2.0026 H 0 0 0 0 0 0 -4.8115 3.9131 0.6503 H 0 0 0 0 0 0 -1.3207 1.5611 1.3174 H 0 0 0 0 0 0 -1.0294 0.1138 2.2599 H 0 0 0 0 0 0 -1.5005 -1.1037 0.3395 H 0 0 0 0 0 0 -1.9664 0.3552 -0.4979 H 0 0 0 0 0 0 -4.9964 -2.5752 -0.4426 H 0 0 0 0 0 0 -4.6236 -3.7948 0.7685 H 0 0 0 0 0 0 -5.0335 1.9804 4.1443 H 0 0 0 0 0 0 -3.6978 1.4186 5.1042 H 0 0 0 0 0 0 -4.7200 3.5190 5.9839 H 0 0 0 0 0 0 -3.0346 3.7441 5.6142 H 0 0 0 0 0 0 -6.0657 5.3061 5.2833 H 0 0 0 0 0 0 -5.5156 7.2491 1.4825 H 0 0 0 0 0 0 -5.9212 5.5481 1.4962 H 0 0 0 0 0 0 -3.3491 6.9019 2.3322 H 0 0 0 0 0 0 -3.4846 5.7974 1.0221 H 0 0 0 0 0 0 -1.5221 4.3379 4.0418 H 0 0 0 0 0 0 -1.3152 5.2858 2.5990 H 0 0 0 0 0 0 -1.0355 6.4530 4.5476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 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 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01318518 > 2_R_13_9_3_1 > 5_R_26_7_4_6 > 7_S_5_9_18_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 26_S_27_20_5_25 > 32.4452 > 0.000117909 > 1 > 2_R_13_9_3_1 > 5_R_26_7_4_6 > 7_S_5_9_18_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 26_S_27_20_5_25 > 2_R_13_9_3_1 > 5_R_26_7_4_6 > 7_S_5_9_18_8 > 9_S_2_7_11_10 > 13_R_15_2_12_14 > 26_S_27_20_5_25 > ZINC01318518-255 $$$$ ZINC01320127 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -0.6220 -0.1440 1.1275 C 0 0 0 0 0 0 -0.6985 1.3895 1.2815 C 0 0 0 0 0 0 -0.4447 2.1124 -0.0581 C 0 0 0 0 0 0 -2.0988 1.7681 1.7923 C 0 0 0 0 0 0 0.1838 1.8602 2.3100 O 0 0 0 0 0 0 1.5277 1.7436 2.2745 C 0 0 0 0 0 0 2.1849 1.2118 1.3845 O 0 0 0 0 0 0 2.0325 2.3064 3.4239 N 0 0 0 0 0 0 3.4519 2.4904 3.7146 C 0 0 2 0 0 0 3.8610 3.2203 3.0138 H 0 0 0 0 0 0 4.2792 1.1784 3.6359 C 0 0 1 0 0 0 4.3986 0.8770 2.5941 H 0 0 0 0 0 0 5.6885 1.3541 4.2412 C 0 0 2 0 0 0 6.1737 0.3802 4.3236 H 0 0 0 0 0 0 5.6267 2.0364 5.6235 C 0 0 2 0 0 0 5.0861 1.3811 6.3104 H 0 0 0 0 0 0 4.9175 3.2635 5.4417 O 0 0 0 0 0 0 3.5745 3.0764 5.1405 C 0 0 1 0 0 0 3.1206 2.4174 5.8867 H 0 0 0 0 0 0 2.8936 4.3055 5.2090 O 0 0 0 0 0 0 7.0078 2.3351 6.2346 C 0 0 0 0 0 0 6.8814 2.5699 7.6261 O 0 0 0 0 0 0 6.4852 2.1583 3.3921 O 0 0 0 0 0 0 3.5910 0.1229 4.2847 O 0 0 0 0 0 0 -0.7761 -0.6465 2.0826 H 0 0 0 0 0 0 0.3426 -0.4684 0.7368 H 0 0 0 0 0 0 -1.3824 -0.5081 0.4363 H 0 0 0 0 0 0 -1.1971 1.8434 -0.7996 H 0 0 0 0 0 0 -0.4737 3.1953 0.0647 H 0 0 0 0 0 0 0.5259 1.8566 -0.4835 H 0 0 0 0 0 0 -2.3136 1.2928 2.7501 H 0 0 0 0 0 0 -2.1908 2.8455 1.9344 H 0 0 0 0 0 0 -2.8757 1.4615 1.0913 H 0 0 0 0 0 0 1.3684 2.7608 4.0316 H 0 0 0 0 0 0 3.0905 4.6858 6.0530 H 0 0 0 0 0 0 7.6702 1.4800 6.0929 H 0 0 0 0 0 0 7.4768 3.1894 5.7446 H 0 0 0 0 0 0 7.7279 2.8110 7.9712 H 0 0 0 0 0 0 6.1758 3.0493 3.4896 H 0 0 0 0 0 0 2.8345 -0.0723 3.7471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01320127 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_R_17_20_9_19 > -5.06524 > 8.54423e-05 > 1 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_R_17_20_9_19 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_R_17_20_9_19 > ZINC01320127-256 $$$$ ZINC01339779 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.7071 -3.5569 0.5483 C 0 0 0 0 0 0 3.3950 -2.1848 0.5609 C 0 0 0 0 0 0 2.0710 -1.7356 0.3473 C 0 0 0 0 0 0 1.0679 -2.7048 0.1110 C 0 0 0 0 0 0 1.3709 -4.0876 0.0804 C 0 0 0 0 0 0 2.6965 -4.5057 0.3143 C 0 0 0 0 0 0 0.3945 -5.0987 -0.1308 N 0 0 0 0 0 0 -0.7843 -5.0123 -0.7695 C 0 0 0 0 0 0 -1.2033 -3.9952 -1.3182 O 0 0 0 0 0 0 -1.6136 -6.3042 -0.8089 C 0 0 0 0 0 0 -2.1225 -6.6950 -2.2083 C 0 0 0 0 0 0 -3.4812 -7.0196 -1.5787 C 0 0 0 0 0 0 -3.0861 -6.1292 -0.3958 C 0 0 0 0 0 0 1.7445 -0.2922 0.3749 C 0 0 0 0 0 0 0.4641 0.1760 0.3198 N 0 0 0 0 0 0 0.5625 1.4650 0.3649 N 0 0 0 0 0 0 1.8852 1.7357 0.4719 N 0 0 1 0 0 0 2.6768 0.6428 0.4646 N 0 0 0 0 0 0 2.4017 3.0950 0.5192 C 0 0 0 0 0 0 2.1281 3.8144 1.8486 C 0 0 0 0 0 0 3.0470 4.3303 2.4741 O 0 0 0 0 0 0 0.8783 3.9201 2.2979 N 0 0 0 0 0 0 4.7240 -3.8798 0.7186 H 0 0 0 0 0 0 4.1820 -1.4666 0.7431 H 0 0 0 0 0 0 0.0539 -2.3649 -0.0414 H 0 0 0 0 0 0 2.9532 -5.5551 0.3065 H 0 0 0 0 0 0 0.6404 -6.0202 0.1906 H 0 0 0 0 0 0 -1.1444 -7.1453 -0.2957 H 0 0 0 0 0 0 -2.1716 -5.8600 -2.9109 H 0 0 0 0 0 0 -1.6170 -7.5541 -2.6497 H 0 0 0 0 0 0 -3.5818 -8.0709 -1.3040 H 0 0 0 0 0 0 -4.3423 -6.6653 -2.1470 H 0 0 0 0 0 0 -3.3342 -6.5458 0.5806 H 0 0 0 0 0 0 -3.4554 -5.1061 -0.4957 H 0 0 0 0 0 0 3.4774 3.0683 0.3402 H 0 0 0 0 0 0 1.9599 3.6645 -0.2982 H 0 0 0 0 0 0 0.1107 3.4765 1.8127 H 0 0 0 0 0 0 0.7317 4.4100 3.1669 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 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 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01339779 > 12.4287 > 6.18979e-05 > 1 > 17_R_16_18_19 > 17_R_16_18_19 > ZINC01339779-257 $$$$ ZINC01422279 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -2.0010 0.6858 -7.4339 C 0 0 0 0 0 0 -1.4049 2.0430 -7.7677 C 0 0 0 0 0 0 -1.3960 3.1030 -6.9345 C 0 0 0 0 0 0 -1.9835 3.1798 -5.5363 C 0 0 0 0 0 0 -0.8881 3.1332 -4.4543 C 0 0 0 0 0 0 -1.4011 3.0529 -2.9900 C 0 0 2 0 0 0 -0.2665 2.9406 -1.9102 C 0 0 2 0 0 0 -0.7712 1.8606 -1.0869 N 0 0 0 0 0 0 -1.8038 1.1647 -1.6889 C 0 0 0 0 0 0 -2.3584 0.1405 -1.2959 O 0 0 0 0 0 0 -2.1046 1.8281 -2.8079 O 0 0 0 0 0 0 -0.1017 1.4011 0.1333 C 0 0 0 0 0 0 -0.9077 1.7552 1.3983 C 0 0 0 0 0 0 -0.1977 1.2910 2.6690 C 0 0 0 0 0 0 0.9530 1.6335 2.9061 O 0 0 0 0 0 0 -0.8637 0.5058 3.5058 N 0 0 0 0 0 0 0.0172 4.2233 -1.1000 C 0 0 0 0 0 0 0.9683 2.5703 -2.4990 O 0 0 0 0 0 0 -2.4226 4.1733 -2.6825 C 0 0 0 0 0 0 -0.8025 2.1307 -9.1558 C 0 0 0 0 0 0 -2.2461 0.5673 -6.3803 H 0 0 0 0 0 0 -2.9072 0.5197 -8.0166 H 0 0 0 0 0 0 -1.2910 -0.1031 -7.6829 H 0 0 0 0 0 0 -0.9240 4.0156 -7.2704 H 0 0 0 0 0 0 -2.7132 2.3890 -5.3721 H 0 0 0 0 0 0 -2.5411 4.1139 -5.4749 H 0 0 0 0 0 0 -0.2380 4.0029 -4.5588 H 0 0 0 0 0 0 -0.2615 2.2644 -4.6611 H 0 0 0 0 0 0 0.0414 0.3202 0.0779 H 0 0 0 0 0 0 0.8995 1.8303 0.1930 H 0 0 0 0 0 0 -1.0414 2.8352 1.4664 H 0 0 0 0 0 0 -1.9051 1.3169 1.3456 H 0 0 0 0 0 0 -1.8036 0.2082 3.3008 H 0 0 0 0 0 0 -0.3853 0.2012 4.3390 H 0 0 0 0 0 0 0.8544 4.0895 -0.4145 H 0 0 0 0 0 0 0.2775 5.0507 -1.7607 H 0 0 0 0 0 0 -0.8367 4.5313 -0.4975 H 0 0 0 0 0 0 1.1583 1.6716 -2.2751 H 0 0 0 0 0 0 -1.9873 5.1607 -2.8371 H 0 0 0 0 0 0 -3.3050 4.0998 -3.3172 H 0 0 0 0 0 0 -2.7819 4.1204 -1.6548 H 0 0 0 0 0 0 0.0068 1.4081 -9.2642 H 0 0 0 0 0 0 -1.5589 1.9133 -9.9104 H 0 0 0 0 0 0 -0.3976 3.1224 -9.3601 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 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 18 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 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 M END > ZINC01422279 > 6_R_11_7_5_19 > 7_S_18_8_6_17 > -20.2202 > 9.36738e-05 > 1 > 6_R_11_7_5_19 > 7_S_18_8_6_17 > 6_R_11_7_5_19 > 7_S_18_8_6_17 > ZINC01422279-258 $$$$ ZINC01425179 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 8.9193 0.3063 -1.5291 C 0 0 0 0 0 0 7.5214 0.9326 -1.5200 C 0 0 0 0 0 0 7.0500 1.2860 -0.1004 C 0 0 0 0 0 0 5.7208 1.8992 -0.0965 N 0 0 0 0 0 0 5.7458 3.3613 -0.1550 C 0 0 0 0 0 0 5.6962 3.9981 1.2430 C 0 0 0 0 0 0 5.7258 5.5286 1.1860 C 0 0 0 0 0 0 4.5377 1.1536 -0.0542 C 0 0 0 0 0 0 3.4088 1.8439 -0.0208 N 0 0 0 0 0 0 2.3201 1.0749 -0.0103 C 0 0 0 0 0 0 2.2979 -0.2470 0.0806 N 0 0 0 0 0 0 3.5062 -0.7876 0.0284 C 0 0 0 0 0 0 4.6641 -0.1605 -0.0360 N 0 0 0 0 0 0 3.6208 -2.1354 0.0625 O 0 0 0 0 0 0 2.4331 -2.9213 0.0946 C 0 0 0 0 0 0 1.1147 1.7606 0.1206 N 0 0 0 0 0 0 -0.0243 1.5272 -0.5868 C 0 0 0 0 0 0 -0.1293 0.8062 -1.5703 O 0 0 0 0 0 0 -1.0932 2.2051 -0.1699 N 0 0 0 0 0 0 1.1567 2.8577 1.0078 N 0 0 0 0 0 0 9.2285 0.0610 -2.5453 H 0 0 0 0 0 0 9.6605 0.9874 -1.1103 H 0 0 0 0 0 0 8.9399 -0.6143 -0.9449 H 0 0 0 0 0 0 6.8159 0.2373 -1.9773 H 0 0 0 0 0 0 7.5232 1.8264 -2.1446 H 0 0 0 0 0 0 7.7649 1.9632 0.3680 H 0 0 0 0 0 0 7.0469 0.3917 0.5248 H 0 0 0 0 0 0 6.6445 3.6899 -0.6781 H 0 0 0 0 0 0 4.9121 3.7202 -0.7604 H 0 0 0 0 0 0 4.7921 3.6769 1.7617 H 0 0 0 0 0 0 6.5368 3.6437 1.8407 H 0 0 0 0 0 0 6.6367 5.8877 0.7060 H 0 0 0 0 0 0 4.8750 5.9177 0.6259 H 0 0 0 0 0 0 5.6876 5.9558 2.1883 H 0 0 0 0 0 0 2.6986 -3.9779 0.0975 H 0 0 0 0 0 0 1.8484 -2.7226 0.9939 H 0 0 0 0 0 0 1.8103 -2.7374 -0.7824 H 0 0 0 0 0 0 -1.9598 2.0650 -0.6599 H 0 0 0 0 0 0 -1.0076 2.7595 0.6654 H 0 0 0 0 0 0 2.1306 2.9201 1.3087 H 0 0 0 0 0 0 0.9759 3.6932 0.4572 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 8 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC01425179 > -191.971 > 0.000143457 > 1 > ZINC01425179-259 $$$$ ZINC01425632 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -9.2092 -5.0072 -9.3390 C 0 0 0 0 0 0 -9.4235 -5.0894 -7.8254 C 0 0 0 0 0 0 -8.4629 -4.2766 -7.1737 O 0 0 0 0 0 0 -8.4716 -4.2039 -5.8336 C 0 0 0 0 0 0 -9.2614 -4.7960 -5.0962 O 0 0 0 0 0 0 -7.3711 -3.2858 -5.2984 C 0 0 0 0 0 0 -7.4142 -3.2395 -3.8775 O 0 0 0 0 0 0 -6.4845 -2.4561 -3.2335 C 0 0 0 0 0 0 -6.5382 -2.4258 -1.8279 C 0 0 0 0 0 0 -5.6244 -1.6507 -1.0876 C 0 0 0 0 0 0 -4.6288 -0.8814 -1.7320 C 0 0 0 0 0 0 -4.5808 -0.9165 -3.1450 C 0 0 0 0 0 0 -5.4921 -1.6903 -3.8910 C 0 0 0 0 0 0 -3.6679 -0.0668 -0.9533 C 0 0 0 0 0 0 -3.6678 -0.0358 0.4110 N 0 0 0 0 0 0 -2.7123 0.7719 0.7400 N 0 0 0 0 0 0 -2.1534 1.1843 -0.4232 N 0 0 1 0 0 0 -2.7472 0.6889 -1.5292 N 0 0 0 0 0 0 -1.0524 2.1343 -0.4657 C 0 0 0 0 0 0 0.2951 1.5378 -0.0327 C 0 0 0 0 0 0 1.2770 1.6346 -0.7592 O 0 0 0 0 0 0 0.4077 0.9559 1.1606 N 0 0 0 0 0 0 -9.9363 -5.6245 -9.8667 H 0 0 0 0 0 0 -9.3189 -3.9828 -9.6954 H 0 0 0 0 0 0 -8.2132 -5.3553 -9.6134 H 0 0 0 0 0 0 -9.3264 -6.1221 -7.4867 H 0 0 0 0 0 0 -10.4293 -4.7532 -7.5684 H 0 0 0 0 0 0 -7.5143 -2.2873 -5.7122 H 0 0 0 0 0 0 -6.4046 -3.6630 -5.6337 H 0 0 0 0 0 0 -7.2906 -3.0056 -1.3128 H 0 0 0 0 0 0 -5.6921 -1.6489 -0.0093 H 0 0 0 0 0 0 -3.8311 -0.3404 -3.6681 H 0 0 0 0 0 0 -5.4059 -1.6774 -4.9666 H 0 0 0 0 0 0 -1.2965 2.9809 0.1758 H 0 0 0 0 0 0 -0.9632 2.5231 -1.4810 H 0 0 0 0 0 0 1.3100 0.5865 1.4182 H 0 0 0 0 0 0 -0.3947 0.8409 1.7639 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 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 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 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01425632 > 10.3465 > 9.60666e-05 > 1 > 17_R_16_18_19 > 17_R_16_18_19 > ZINC01425632-260 $$$$ ZINC01427443 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.9113 1.0101 -3.7088 C 0 0 0 0 0 0 -1.5800 1.8182 -3.6648 C 0 0 0 0 0 0 -2.0568 3.2968 -3.5158 C 0 0 0 0 0 0 -0.8173 1.6462 -5.0081 C 0 0 0 0 0 0 -0.5262 2.6354 -5.6781 O 0 0 0 0 0 0 -0.4886 0.3897 -5.3547 N 0 0 0 0 0 0 0.2014 -0.0976 -6.4959 C 0 0 0 0 0 0 0.3809 0.6425 -7.6880 C 0 0 0 0 0 0 1.0665 0.0784 -8.7814 C 0 0 0 0 0 0 1.5799 -1.2394 -8.7070 C 0 0 0 0 0 0 1.3875 -1.9742 -7.5216 C 0 0 0 0 0 0 0.7029 -1.4131 -6.4273 C 0 0 0 0 0 0 2.2615 -1.8669 -9.7262 O 0 0 0 0 0 0 2.4775 -1.1450 -10.9299 C 0 0 0 0 0 0 -0.7008 1.4050 -2.5150 N 0 0 0 0 0 0 0.0358 2.4899 -1.8374 C 0 0 0 0 0 0 -0.4945 0.1077 -2.1444 C 0 0 0 0 0 0 -0.8007 -0.8473 -2.8608 O 0 0 0 0 0 0 0.0516 -0.2346 -0.7519 C 0 0 0 0 0 0 -0.8561 0.2231 0.2811 N 0 0 0 0 0 0 -2.1386 -0.0686 0.5332 C 0 0 0 0 0 0 -2.5844 0.5834 1.5896 N 0 0 0 0 0 0 -1.4821 1.3105 2.0056 N 0 0 0 0 0 0 -0.4511 1.0944 1.2375 N 0 0 0 0 0 0 -2.8767 -0.9465 -0.2394 N 0 0 0 0 0 0 -3.4122 1.0209 -2.7401 H 0 0 0 0 0 0 -3.6074 1.4344 -4.4338 H 0 0 0 0 0 0 -2.7923 -0.0315 -4.0037 H 0 0 0 0 0 0 -1.2532 4.0270 -3.6110 H 0 0 0 0 0 0 -2.7723 3.5610 -4.2960 H 0 0 0 0 0 0 -2.5533 3.4670 -2.5601 H 0 0 0 0 0 0 -0.7173 -0.3012 -4.6466 H 0 0 0 0 0 0 -0.0044 1.6453 -7.7927 H 0 0 0 0 0 0 1.1815 0.6816 -9.6684 H 0 0 0 0 0 0 1.7708 -2.9816 -7.4542 H 0 0 0 0 0 0 0.5709 -2.0035 -5.5321 H 0 0 0 0 0 0 1.5346 -0.8731 -11.4062 H 0 0 0 0 0 0 3.0675 -0.2444 -10.7544 H 0 0 0 0 0 0 3.0315 -1.7703 -11.6299 H 0 0 0 0 0 0 0.9069 2.1678 -1.2712 H 0 0 0 0 0 0 0.4420 3.1968 -2.5608 H 0 0 0 0 0 0 -0.6169 3.0300 -1.1502 H 0 0 0 0 0 0 0.1366 -1.3172 -0.6558 H 0 0 0 0 0 0 1.0532 0.1597 -0.5889 H 0 0 0 0 0 0 -2.4965 -1.4241 -1.0444 H 0 0 0 0 0 0 -3.8347 -1.1409 0.0104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01427443 > -21.8139 > 0.000105586 > 1 > ZINC01427443-261 $$$$ ZINC01431711 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -9.6438 9.1920 1.6688 C 0 0 0 0 0 0 -9.4538 8.5277 0.3062 C 0 0 0 0 0 0 -9.8367 9.1435 -0.6869 O 0 0 0 0 0 0 -8.8781 7.3015 0.2318 N 0 0 0 0 0 0 -8.6404 6.6332 -1.0597 C 0 0 0 0 0 0 -7.1523 6.2686 -1.2305 C 0 0 0 0 0 0 -6.6162 5.4350 -0.0526 C 0 0 0 0 0 0 -6.9376 6.1527 1.2721 C 0 0 0 0 0 0 -8.4311 6.5110 1.3924 C 0 0 0 0 0 0 -7.2013 4.1131 -0.0632 N 0 0 0 0 0 0 -6.2912 3.1495 -0.1118 C 0 0 0 0 0 0 -6.5647 1.9538 -0.1185 O 0 0 0 0 0 0 -5.0863 3.7452 -0.1603 N 0 0 0 0 0 0 -5.1931 5.1415 -0.1875 N 0 0 2 0 0 0 -3.7922 3.1433 -0.0737 C 0 0 0 0 0 0 -2.6691 3.8335 -0.5897 C 0 0 0 0 0 0 -1.3741 3.2926 -0.4679 C 0 0 0 0 0 0 -1.1699 2.0533 0.1736 C 0 0 0 0 0 0 -2.2879 1.3571 0.6800 C 0 0 0 0 0 0 -3.5860 1.8938 0.5602 C 0 0 0 0 0 0 0.2179 1.4882 0.3204 C 0 0 0 0 0 0 1.1820 2.1407 -0.1398 O 0 0 0 0 0 0 -8.6849 9.3293 2.1680 H 0 0 0 0 0 0 -10.0996 10.1750 1.5478 H 0 0 0 0 0 0 -10.3006 8.5956 2.3015 H 0 0 0 0 0 0 -8.9506 7.2412 -1.9111 H 0 0 0 0 0 0 -9.2559 5.7345 -1.1039 H 0 0 0 0 0 0 -6.5711 7.1881 -1.3168 H 0 0 0 0 0 0 -7.0057 5.7351 -2.1712 H 0 0 0 0 0 0 -6.6353 5.5369 2.1212 H 0 0 0 0 0 0 -6.3476 7.0683 1.3401 H 0 0 0 0 0 0 -8.5927 7.0044 2.3490 H 0 0 0 0 0 0 -9.0291 5.6000 1.4350 H 0 0 0 0 0 0 -8.1877 3.9216 -0.0455 H 0 0 0 0 0 0 -4.6623 5.5234 0.5932 H 0 0 0 0 0 0 -2.7832 4.7842 -1.0870 H 0 0 0 0 0 0 -0.5189 3.8240 -0.8607 H 0 0 0 0 0 0 -2.1327 0.4061 1.1694 H 0 0 0 0 0 0 -4.4090 1.3324 0.9753 H 0 0 0 0 0 0 0.3613 0.3909 0.9046 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 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 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC01431711 > 18.1854 > 0.000104909 > 1 > 14_R_13_7_35 > 14_R_13_7_35 > ZINC01431711-262 $$$$ ZINC01437236 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -11.3290 2.4911 -0.7976 C 0 0 0 0 0 0 -10.8733 1.7490 0.4742 C 0 0 0 0 0 0 -11.6045 0.3956 0.5296 C 0 0 0 0 0 0 -11.2557 2.5549 1.7313 C 0 0 0 0 0 0 -9.4353 1.4819 0.4393 N 0 0 0 0 0 0 -8.3306 2.3102 0.3862 C 0 0 0 0 0 0 -7.1816 1.6563 0.3686 N 0 0 0 0 0 0 -6.1471 2.4758 0.3241 C 0 0 0 0 0 0 -6.1535 3.7959 0.2883 N 0 0 0 0 0 0 -7.3877 4.2789 0.3044 C 0 0 0 0 0 0 -8.5236 3.6185 0.3585 N 0 0 0 0 0 0 -7.5217 5.6500 0.2752 N 0 0 0 0 0 0 -6.4264 6.4557 0.6526 N 0 0 0 0 0 0 -4.9306 1.8279 0.3019 N 0 0 0 0 0 0 -3.6475 2.2178 0.1571 C 0 0 0 0 0 0 -3.1426 3.3731 0.7933 C 0 0 0 0 0 0 -1.7939 3.7408 0.6353 C 0 0 0 0 0 0 -0.9365 2.9518 -0.1545 C 0 0 0 0 0 0 -1.4203 1.7853 -0.7906 C 0 0 0 0 0 0 -2.7784 1.4270 -0.6229 C 0 0 0 0 0 0 -0.5241 0.9525 -1.6160 N 0 3 0 0 0 0 -0.9872 -0.0583 -2.1352 O 0 0 0 0 0 0 0.6433 1.3078 -1.7427 O 0 5 0 0 0 0 -11.0605 1.9419 -1.7006 H 0 0 0 0 0 0 -12.4109 2.6285 -0.8091 H 0 0 0 0 0 0 -10.8846 3.4836 -0.8735 H 0 0 0 0 0 0 -11.3292 -0.1755 1.4175 H 0 0 0 0 0 0 -12.6868 0.5303 0.5576 H 0 0 0 0 0 0 -11.3802 -0.2199 -0.3428 H 0 0 0 0 0 0 -10.8091 3.5493 1.7312 H 0 0 0 0 0 0 -12.3353 2.6942 1.7985 H 0 0 0 0 0 0 -10.9344 2.0516 2.6438 H 0 0 0 0 0 0 -9.1746 0.5093 0.4585 H 0 0 0 0 0 0 -8.4635 5.9822 0.4243 H 0 0 0 0 0 0 -5.6797 5.8117 0.9231 H 0 0 0 0 0 0 -6.0940 6.9599 -0.1670 H 0 0 0 0 0 0 -5.0761 0.8352 0.2192 H 0 0 0 0 0 0 -3.7854 3.9875 1.4078 H 0 0 0 0 0 0 -1.4185 4.6294 1.1219 H 0 0 0 0 0 0 0.0980 3.2432 -0.2701 H 0 0 0 0 0 0 -3.1513 0.5374 -1.1098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 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 14 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 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 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 > ZINC01437236 > -194.68 > 5.63814e-05 > 1 > ZINC01437236-263 $$$$ ZINC01446087 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.6848 2.5999 -0.8404 C 0 0 0 0 0 0 0.0462 1.7768 0.2257 C 0 0 0 0 0 0 -0.7185 1.7954 1.4289 O 0 0 0 0 0 0 -0.2676 1.1043 2.5030 C 0 0 0 0 0 0 -1.0743 1.1631 3.5458 N 0 0 0 0 0 0 -0.6141 0.5032 4.5922 C 0 0 0 0 0 0 0.5259 -0.1632 4.6728 N 0 0 0 0 0 0 1.1929 -0.1953 3.5217 C 0 0 0 0 0 0 0.9021 0.4861 2.4235 N 0 0 0 0 0 0 2.4480 -0.7740 3.5889 N 0 0 0 0 0 0 2.8661 -1.8390 2.8555 C 0 0 0 0 0 0 2.1928 -2.4610 2.0442 O 0 0 0 0 0 0 4.1203 -2.2205 3.0882 N 0 0 0 0 0 0 3.2927 -0.2058 4.5623 N 0 0 0 0 0 0 -1.3933 0.5412 5.7458 N 0 0 0 0 0 0 -0.9270 0.0778 7.0532 C 0 0 0 0 0 0 -0.4645 1.2828 7.8922 C 0 0 0 0 0 0 -1.5422 2.2071 8.0346 O 0 0 0 0 0 0 -2.0355 2.6726 6.7786 C 0 0 0 0 0 0 -2.5051 1.4751 5.9326 C 0 0 0 0 0 0 -1.6734 2.1871 -1.0421 H 0 0 0 0 0 0 -0.8122 3.6333 -0.5176 H 0 0 0 0 0 0 -0.1273 2.6070 -1.7771 H 0 0 0 0 0 0 0.1750 0.7515 -0.1257 H 0 0 0 0 0 0 1.0376 2.1986 0.3996 H 0 0 0 0 0 0 4.6398 -1.7124 3.7847 H 0 0 0 0 0 0 4.4822 -3.0109 2.5839 H 0 0 0 0 0 0 3.5194 0.7365 4.2531 H 0 0 0 0 0 0 2.7224 -0.1149 5.4030 H 0 0 0 0 0 0 -1.7446 -0.4347 7.5606 H 0 0 0 0 0 0 -0.1245 -0.6554 6.9702 H 0 0 0 0 0 0 0.3930 1.7736 7.4288 H 0 0 0 0 0 0 -0.1476 0.9537 8.8820 H 0 0 0 0 0 0 -1.2615 3.2376 6.2564 H 0 0 0 0 0 0 -2.8652 3.3572 6.9557 H 0 0 0 0 0 0 -2.9184 1.8236 4.9859 H 0 0 0 0 0 0 -3.3211 0.9599 6.4398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01446087 > -181.776 > 5.69777e-05 > 1 > ZINC01446087-264 $$$$ ZINC01448961 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.2480 5.2501 -1.9147 C 0 0 0 0 0 0 -0.5266 4.7113 -0.6885 C 0 0 0 0 0 0 -0.8228 5.1252 0.4298 O 0 0 0 0 0 0 0.4117 3.7840 -0.9076 N 0 0 0 0 0 0 1.1905 3.1398 0.1460 C 0 0 1 0 0 0 0.7166 3.2943 1.1182 H 0 0 0 0 0 0 1.3251 1.6357 -0.1336 C 0 0 1 0 0 0 1.8655 1.4717 -1.0681 H 0 0 0 0 0 0 2.0763 0.9757 1.0287 C 0 0 2 0 0 0 1.4935 1.0678 1.9481 H 0 0 0 0 0 0 3.4493 1.6742 1.2057 C 0 0 1 0 0 0 4.0841 1.4710 0.3404 H 0 0 0 0 0 0 3.2469 3.0821 1.3309 O 0 0 0 0 0 0 2.6345 3.6900 0.2275 C 0 0 2 0 0 0 3.1903 3.4702 -0.6877 H 0 0 0 0 0 0 2.5755 5.0731 0.3779 O 0 0 0 0 0 0 3.7265 5.8170 0.1887 C 0 0 0 0 0 0 5.0293 5.2718 0.3357 C 0 0 0 0 0 0 6.1726 6.0822 0.2116 C 0 0 0 0 0 0 6.0369 7.4541 -0.0569 C 0 0 0 0 0 0 4.7548 8.0084 -0.2179 C 0 0 0 0 0 0 3.5987 7.1998 -0.1131 C 0 0 0 0 0 0 2.2681 7.8210 -0.3617 C 0 0 0 0 0 0 1.3794 7.2995 -1.0368 O 0 0 0 0 0 0 2.1622 9.0410 0.1963 O 0 0 0 0 0 0 0.9378 9.7436 0.0805 C 0 0 0 0 0 0 4.1709 1.2596 2.4952 C 0 0 0 0 0 0 5.4475 1.8608 2.5027 O 0 0 0 0 0 0 2.2096 -0.3961 0.6875 O 0 0 0 0 0 0 0.0722 0.9915 -0.2312 O 0 0 0 0 0 0 -1.7349 4.4427 -2.4609 H 0 0 0 0 0 0 -2.0098 5.9711 -1.6173 H 0 0 0 0 0 0 -0.5438 5.7553 -2.5756 H 0 0 0 0 0 0 0.5428 3.4573 -1.8492 H 0 0 0 0 0 0 5.1848 4.2303 0.5655 H 0 0 0 0 0 0 7.1557 5.6513 0.3349 H 0 0 0 0 0 0 6.9137 8.0796 -0.1459 H 0 0 0 0 0 0 4.6615 9.0614 -0.4430 H 0 0 0 0 0 0 1.0068 10.7000 0.5984 H 0 0 0 0 0 0 0.6983 9.9375 -0.9658 H 0 0 0 0 0 0 0.1205 9.1731 0.5242 H 0 0 0 0 0 0 3.6080 1.5633 3.3793 H 0 0 0 0 0 0 4.2968 0.1774 2.5398 H 0 0 0 0 0 0 5.3109 2.7991 2.4709 H 0 0 0 0 0 0 2.5941 -0.8616 1.4165 H 0 0 0 0 0 0 0.2670 0.0657 -0.1387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC01448961 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > 15.9259 > 0.000108079 > 1 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > ZINC01448961-265 $$$$ ZINC01448962 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.8569 1.4817 -5.3699 C 0 0 0 0 0 0 3.1473 2.1086 -4.1792 C 0 0 0 0 0 0 3.3374 3.2889 -3.9024 O 0 0 0 0 0 0 2.3302 1.3115 -3.4833 N 0 0 0 0 0 0 1.4960 1.7442 -2.3625 C 0 0 1 0 0 0 1.4117 2.8333 -2.3466 H 0 0 0 0 0 0 0.0940 1.1359 -2.5359 C 0 0 1 0 0 0 0.1697 0.0481 -2.5948 H 0 0 0 0 0 0 -0.8019 1.5149 -1.3513 C 0 0 2 0 0 0 -0.9531 2.5966 -1.3311 H 0 0 0 0 0 0 -0.1279 1.0588 -0.0359 C 0 0 1 0 0 0 -0.0392 -0.0296 -0.0158 H 0 0 0 0 0 0 1.1638 1.6542 0.0336 O 0 0 0 0 0 0 2.0658 1.2652 -1.0005 C 0 0 2 0 0 0 2.1357 0.1760 -1.0139 H 0 0 0 0 0 0 3.7470 1.8763 -0.6912 S 0 0 0 0 0 0 4.4672 0.9118 0.6039 C 0 0 0 0 0 0 3.6796 0.1034 1.4525 C 0 0 0 0 0 0 4.2898 -0.6496 2.4751 C 0 0 0 0 0 0 5.6858 -0.5969 2.6542 C 0 0 0 0 0 0 6.4725 0.2120 1.8113 C 0 0 0 0 0 0 5.8627 0.9656 0.7892 C 0 0 0 0 0 0 -0.8584 1.5494 1.2215 C 0 0 0 0 0 0 -0.2168 0.9972 2.3507 O 0 0 0 0 0 0 -2.0474 0.8698 -1.5737 O 0 0 0 0 0 0 -0.5516 1.5968 -3.7041 O 0 0 0 0 0 0 3.1324 1.1191 -6.0989 H 0 0 0 0 0 0 4.4934 2.2186 -5.8607 H 0 0 0 0 0 0 4.4843 0.6509 -5.0480 H 0 0 0 0 0 0 2.1852 0.3772 -3.8261 H 0 0 0 0 0 0 2.6085 0.0529 1.3398 H 0 0 0 0 0 0 3.6853 -1.2660 3.1249 H 0 0 0 0 0 0 6.1530 -1.1737 3.4399 H 0 0 0 0 0 0 7.5431 0.2572 1.9485 H 0 0 0 0 0 0 6.4663 1.5879 0.1444 H 0 0 0 0 0 0 -0.8548 2.6389 1.2829 H 0 0 0 0 0 0 -1.8984 1.2221 1.2200 H 0 0 0 0 0 0 0.6826 1.2986 2.3339 H 0 0 0 0 0 0 -2.6660 1.1529 -0.9155 H 0 0 0 0 0 0 -1.4651 1.3615 -3.5852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01448962 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > -3.54822 > 0.000128214 > 1 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > ZINC01448962-266 $$$$ ZINC01448964 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.5475 2.7990 -2.0433 C 0 0 0 0 0 0 -5.8474 3.6562 -3.0922 C 0 0 0 0 0 0 -6.4873 4.0243 -4.0757 O 0 0 0 0 0 0 -4.4144 4.0023 -2.8641 C 0 0 0 0 0 0 -3.7299 4.7755 -3.8278 C 0 0 0 0 0 0 -2.3766 5.1178 -3.6431 C 0 0 0 0 0 0 -1.6763 4.7030 -2.4950 C 0 0 0 0 0 0 -2.3593 3.9259 -1.5263 C 0 0 0 0 0 0 -3.7131 3.5802 -1.7100 C 0 0 0 0 0 0 -0.3558 5.0892 -2.4084 O 0 0 0 0 0 0 0.3393 4.8495 -1.2292 C 0 0 2 0 0 0 -0.2596 5.2044 -0.3870 H 0 0 0 0 0 0 1.6924 5.6068 -1.2889 C 0 0 2 0 0 0 2.2687 5.2234 -2.1342 H 0 0 0 0 0 0 2.4104 5.3078 0.0359 C 0 0 1 0 0 0 1.8115 5.6668 0.8757 H 0 0 0 0 0 0 2.6365 3.7999 0.1758 C 0 0 2 0 0 0 3.2820 3.4400 -0.6285 H 0 0 0 0 0 0 1.2609 3.0934 0.1080 C 0 0 1 0 0 0 0.6488 3.3810 0.9657 H 0 0 0 0 0 0 0.6105 3.4809 -1.0996 O 0 0 0 0 0 0 1.3658 1.5649 0.0272 C 0 0 0 0 0 0 0.0586 1.0342 0.0605 O 0 0 0 0 0 0 3.2829 3.6103 1.4258 O 0 0 0 0 0 0 3.6756 5.9315 0.1056 O 0 0 0 0 0 0 1.5283 7.0527 -1.4085 N 0 0 0 0 0 0 1.3922 7.7166 -2.5603 C 0 0 0 0 0 0 1.3274 7.1660 -3.6547 O 0 0 0 0 0 0 1.3368 9.2341 -2.4674 C 0 0 0 0 0 0 -6.5549 3.3083 -1.0803 H 0 0 0 0 0 0 -7.5791 2.6125 -2.3413 H 0 0 0 0 0 0 -6.0419 1.8398 -1.9381 H 0 0 0 0 0 0 -4.2413 5.1100 -4.7201 H 0 0 0 0 0 0 -1.8641 5.7082 -4.3899 H 0 0 0 0 0 0 -1.8644 3.5731 -0.6347 H 0 0 0 0 0 0 -4.1963 2.9849 -0.9497 H 0 0 0 0 0 0 1.9257 1.1668 0.8739 H 0 0 0 0 0 0 1.8755 1.2498 -0.8848 H 0 0 0 0 0 0 -0.4046 1.3987 -0.6834 H 0 0 0 0 0 0 3.5119 2.6967 1.5219 H 0 0 0 0 0 0 4.1294 5.4767 0.8074 H 0 0 0 0 0 0 1.7002 7.5887 -0.5734 H 0 0 0 0 0 0 0.4883 9.5502 -1.8611 H 0 0 0 0 0 0 2.2539 9.6239 -2.0260 H 0 0 0 0 0 0 1.2259 9.6696 -3.4610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01448964 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_17_13_16 > 17_R_24_19_15_18 > 19_S_21_17_22_20 > 10.2556 > 6.25597e-05 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_17_13_16 > 17_R_24_19_15_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_17_13_16 > 17_R_24_19_15_18 > 19_S_21_17_22_20 > ZINC01448964-267 $$$$ ZINC01463595 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.4084 0.8807 -0.7957 C 0 0 0 0 0 0 1.2000 1.7269 -0.4195 C 0 0 0 0 0 0 1.3691 2.8846 -0.0479 O 0 0 0 0 0 0 0.0054 1.1171 -0.5076 N 0 0 0 0 0 0 -1.2863 1.6433 -0.2335 C 0 0 0 0 0 0 -1.5888 3.0276 -0.2760 C 0 0 0 0 0 0 -2.8979 3.4779 -0.0130 C 0 0 0 0 0 0 -3.9093 2.5474 0.2877 C 0 0 0 0 0 0 -3.6255 1.1693 0.3183 C 0 0 0 0 0 0 -2.3165 0.7197 0.0528 C 0 0 0 0 0 0 -5.5709 3.1219 0.6306 S 0 0 0 0 0 0 -5.7723 4.4181 -0.0324 O 0 0 0 0 0 0 -6.5054 2.0076 0.4104 O 0 0 0 0 0 0 -5.5091 3.4161 2.3345 N 0 0 1 0 0 0 -5.1997 4.7723 2.8231 C 0 0 0 0 0 0 -6.4639 5.6393 3.0017 C 0 0 0 0 0 0 -7.3232 5.2624 4.2137 C 0 0 0 0 0 0 -7.5070 6.0796 5.1089 O 0 0 0 0 0 0 -7.8841 4.0511 4.2863 N 0 0 0 0 0 0 -7.7103 2.9501 3.3477 C 0 0 0 0 0 0 -6.2358 2.5219 3.2436 C 0 0 0 0 0 0 2.3196 0.5168 -1.8193 H 0 0 0 0 0 0 3.3215 1.4727 -0.7252 H 0 0 0 0 0 0 2.5047 0.0286 -0.1230 H 0 0 0 0 0 0 0.0382 0.1408 -0.7528 H 0 0 0 0 0 0 -0.8339 3.7620 -0.5165 H 0 0 0 0 0 0 -3.1326 4.5319 -0.0443 H 0 0 0 0 0 0 -4.4150 0.4673 0.5436 H 0 0 0 0 0 0 -2.1126 -0.3409 0.0796 H 0 0 0 0 0 0 -4.6583 4.7020 3.7675 H 0 0 0 0 0 0 -4.5203 5.2584 2.1221 H 0 0 0 0 0 0 -6.1610 6.6799 3.1236 H 0 0 0 0 0 0 -7.0794 5.6136 2.1019 H 0 0 0 0 0 0 -8.4608 3.8894 5.0974 H 0 0 0 0 0 0 -8.3011 2.1111 3.7163 H 0 0 0 0 0 0 -8.1245 3.2082 2.3712 H 0 0 0 0 0 0 -6.1734 1.5023 2.8605 H 0 0 0 0 0 0 -5.7547 2.5057 4.2224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 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 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01463595 > -23.9994 > 7.05509e-05 > 1 > 14_S_11_21_15 > 14_S_11_21_15 > ZINC01463595-268 $$$$ ZINC01464284 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.3432 9.2284 -2.4893 C 0 0 0 0 0 0 1.4179 7.7112 -2.5741 C 0 0 0 0 0 0 1.3707 7.1548 -3.6665 O 0 0 0 0 0 0 1.5495 7.0549 -1.4175 N 0 0 0 0 0 0 1.7236 5.6110 -1.2882 C 0 0 1 0 0 0 2.3016 5.2250 -2.1310 H 0 0 0 0 0 0 2.4436 5.3250 0.0383 C 0 0 1 0 0 0 1.8432 5.6865 0.8759 H 0 0 0 0 0 0 2.6775 3.8192 0.1883 C 0 0 2 0 0 0 3.3236 3.4567 -0.6144 H 0 0 0 0 0 0 1.3056 3.1051 0.1269 C 0 0 1 0 0 0 0.6929 3.3957 0.9832 H 0 0 0 0 0 0 0.6531 3.4808 -1.0831 O 0 0 0 0 0 0 0.3747 4.8469 -1.2230 C 0 0 2 0 0 0 -0.2263 5.2049 -0.3837 H 0 0 0 0 0 0 -0.3205 5.0744 -2.4044 O 0 0 0 0 0 0 -1.6397 4.6822 -2.4865 C 0 0 0 0 0 0 -2.3216 3.9181 -1.5084 C 0 0 0 0 0 0 -3.6741 3.5671 -1.6873 C 0 0 0 0 0 0 -4.3835 3.9671 -2.8456 C 0 0 0 0 0 0 -3.6930 4.7270 -3.8176 C 0 0 0 0 0 0 -2.3415 5.0766 -3.6393 C 0 0 0 0 0 0 -5.8610 3.6020 -3.0771 C 0 0 0 0 0 0 -5.9892 2.7697 -4.3680 C 0 0 0 0 0 0 -6.4642 2.7733 -1.9221 C 0 0 0 0 0 0 -6.6948 4.8912 -3.2142 C 0 0 0 0 0 0 1.4188 1.5766 0.0559 C 0 0 0 0 0 0 0.1168 1.0360 0.1146 O 0 0 0 0 0 0 3.3270 3.6417 1.4386 O 0 0 0 0 0 0 3.7062 5.9546 0.1035 O 0 0 0 0 0 0 0.4831 9.5369 -1.8955 H 0 0 0 0 0 0 2.2497 9.6312 -2.0377 H 0 0 0 0 0 0 1.2401 9.6579 -3.4863 H 0 0 0 0 0 0 1.7034 7.5967 -0.5828 H 0 0 0 0 0 0 -1.8283 3.5783 -0.6114 H 0 0 0 0 0 0 -4.1442 2.9821 -0.9128 H 0 0 0 0 0 0 -4.1948 5.0504 -4.7170 H 0 0 0 0 0 0 -1.8311 5.6569 -4.3950 H 0 0 0 0 0 0 -5.3922 1.8588 -4.3082 H 0 0 0 0 0 0 -7.0224 2.4732 -4.5513 H 0 0 0 0 0 0 -5.6545 3.3198 -5.2473 H 0 0 0 0 0 0 -6.4323 3.3163 -0.9768 H 0 0 0 0 0 0 -7.5102 2.5309 -2.1132 H 0 0 0 0 0 0 -5.9393 1.8267 -1.7883 H 0 0 0 0 0 0 -6.3790 5.4970 -4.0634 H 0 0 0 0 0 0 -7.7528 4.6691 -3.3568 H 0 0 0 0 0 0 -6.6071 5.5117 -2.3216 H 0 0 0 0 0 0 1.9941 1.1885 0.8969 H 0 0 0 0 0 0 1.9169 1.2579 -0.8612 H 0 0 0 0 0 0 -0.3658 1.3960 -0.6195 H 0 0 0 0 0 0 3.5467 2.7272 1.5473 H 0 0 0 0 0 0 4.1622 5.5042 0.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01464284 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > 0.724738 > 4.85289e-05 > 1 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > ZINC01464284-269 $$$$ ZINC01482377 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.3076 0.9294 -1.9333 C 0 0 0 0 0 0 -5.3937 1.2296 -2.6295 N 0 0 0 0 0 0 -6.4374 0.9337 -1.7509 C 0 0 0 0 0 0 -5.9393 0.4400 -0.5579 C 0 0 0 0 0 0 -4.5480 0.4833 -0.6894 N 0 0 0 0 0 0 -3.5650 0.0687 0.3129 C 0 0 2 0 0 0 -3.8707 0.4860 1.2733 H 0 0 0 0 0 0 -2.1613 0.5465 0.0350 C 0 0 0 0 0 0 -1.2945 -0.4526 -0.1399 C 0 0 0 0 0 0 -1.9431 -1.8037 0.0187 C 0 0 1 0 0 0 -1.4346 -2.4002 0.7775 H 0 0 0 0 0 0 -3.4018 -1.4753 0.4287 C 0 0 2 0 0 0 -3.5457 -1.7517 1.4749 H 0 0 0 0 0 0 -4.3288 -2.2273 -0.3505 O 0 0 0 0 0 0 -1.9868 -2.4962 -1.2063 O 0 0 0 0 0 0 0.1826 -0.3420 -0.4682 C 0 0 0 0 0 0 0.6125 1.0085 -0.4925 O 0 0 0 0 0 0 -6.4688 -0.0540 0.6206 N 0 0 0 0 0 0 -7.7570 -0.1161 0.7674 C 0 0 0 0 0 0 -8.7995 0.1724 -0.1052 N 0 0 0 0 0 0 -8.7627 0.0523 -1.5535 C 0 0 0 0 0 0 -7.8568 1.1047 -2.1854 C 0 0 2 0 0 0 -8.2069 2.1126 -1.9584 H 0 0 0 0 0 0 -7.8245 0.9271 -3.5767 O 0 0 0 0 0 0 -3.3137 1.0383 -2.3437 H 0 0 0 0 0 0 -1.9115 1.5953 -0.0333 H 0 0 0 0 0 0 -5.1674 -1.7805 -0.2753 H 0 0 0 0 0 0 -2.9259 -2.6736 -1.2994 H 0 0 0 0 0 0 0.3571 -0.8037 -1.4415 H 0 0 0 0 0 0 0.7625 -0.9004 0.2676 H 0 0 0 0 0 0 1.4744 1.0445 -0.8816 H 0 0 0 0 0 0 -8.1371 -0.4593 1.7316 H 0 0 0 0 0 0 -9.7437 0.1857 0.2506 H 0 0 0 0 0 0 -8.4203 -0.9480 -1.8242 H 0 0 0 0 0 0 -9.7750 0.1562 -1.9448 H 0 0 0 0 0 0 -6.9003 1.0699 -3.7773 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 36 1 0 0 0 M END > ZINC01482377 > 6_R_5_12_8_7 > 10_S_15_12_9_11 > 12_R_14_10_6_13 > 22_S_24_3_21_23 > 14.0039 > 0.00011198 > 1 > 6_R_5_12_8_7 > 10_S_15_12_9_11 > 12_R_14_10_6_13 > 22_S_24_3_21_23 > 6_R_5_12_8_7 > 10_S_15_12_9_11 > 12_R_14_10_6_13 > 22_S_24_3_21_23 > ZINC01482377-270 $$$$ ZINC01486217 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.0354 6.9804 3.4254 C 0 0 0 0 0 0 3.4075 5.6917 2.7059 C 0 0 0 0 0 0 4.5921 5.3919 2.5701 O 0 0 0 0 0 0 2.3849 4.9503 2.2579 N 0 0 0 0 0 0 2.5200 3.7891 1.5782 N 0 0 0 0 0 0 1.4258 3.2051 1.2368 C 0 0 0 0 0 0 1.3758 1.9318 0.4279 C 0 0 2 0 0 0 -0.1100 1.5392 0.1128 C 0 0 2 0 0 0 -0.7674 1.8598 0.9236 H 0 0 0 0 0 0 -0.1484 0.0838 0.1427 N 0 0 0 0 0 0 1.0314 -0.7146 0.3850 C 0 0 1 0 0 0 1.5562 -1.0159 -0.5215 H 0 0 0 0 0 0 1.9811 0.4757 1.3951 S 0 0 0 0 0 0 1.4255 0.4920 2.7588 O 0 0 0 0 0 0 3.4119 0.2272 1.1598 O 0 0 0 0 0 0 0.1473 -1.7466 1.0865 C 0 0 0 0 0 0 -0.9998 -0.7776 0.7777 C 0 0 0 0 0 0 -2.1705 -0.6990 1.0760 O 0 0 0 0 0 0 -0.6644 2.1596 -1.1630 C 0 0 0 0 0 0 -0.5266 1.5081 -2.2212 O 0 0 0 0 0 0 2.2696 2.0699 -0.8327 C 0 0 0 0 0 0 2.4391 6.7629 4.3112 H 0 0 0 0 0 0 3.9342 7.5113 3.7393 H 0 0 0 0 0 0 2.4653 7.6335 2.7650 H 0 0 0 0 0 0 1.4350 5.2607 2.3949 H 0 0 0 0 0 0 0.4645 3.6394 1.5170 H 0 0 0 0 0 0 0.1001 -2.6997 0.5625 H 0 0 0 0 0 0 0.3850 -1.8756 2.1420 H 0 0 0 0 0 0 1.9879 2.9335 -1.4365 H 0 0 0 0 0 0 3.3202 2.1913 -0.5677 H 0 0 0 0 0 0 2.1930 1.1908 -1.4718 H 0 0 0 0 0 0 -1.1014 3.3243 -1.0586 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC01486217 > 7_S_13_6_8_21 > 8_R_10_7_19_9 > 11_S_13_10_16_12 > -62.6023 > 9.109e-05 > 1 > 7_S_13_6_8_21 > 8_R_10_7_19_9 > 11_S_13_10_16_12 > 7_S_13_6_8_21 > 8_R_10_7_19_9 > 11_S_13_10_16_12 > ZINC01486217-271 $$$$ ZINC01491853 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0957 1.9056 0.1321 C 0 0 0 0 0 0 -0.6069 1.5906 1.4247 C 0 0 0 0 0 0 -1.9654 1.2097 1.6296 C 0 0 0 0 0 0 -2.3047 0.9959 2.8851 N 0 0 0 0 0 0 -1.1601 1.2356 3.5569 N 0 0 0 0 0 0 -1.0791 1.1575 4.5655 H 0 0 0 0 0 0 -0.1363 1.5943 2.7081 C 0 0 0 0 0 0 1.1324 1.9104 3.0713 N 0 0 0 0 0 0 1.6377 1.9067 4.3107 C 0 0 0 0 0 0 1.0140 1.5696 5.3202 O 0 0 0 0 0 0 2.9101 2.2990 4.3511 N 0 0 0 0 0 0 3.7110 2.4871 5.5569 C 0 0 1 0 0 0 3.0715 2.4917 6.4423 H 0 0 0 0 0 0 4.7565 1.3602 5.7370 C 0 0 0 0 0 0 4.2342 -0.0458 5.8102 C 0 0 0 0 0 0 4.8895 -1.2433 5.6180 C 0 0 0 0 0 0 4.0064 -2.3068 5.8117 N 0 0 0 0 0 0 2.8520 -1.7276 6.1133 C 0 0 0 0 0 0 2.9319 -0.3966 6.1402 N 0 0 0 0 0 0 2.1473 0.2402 6.2634 H 0 0 0 0 0 0 4.3728 3.8731 5.4548 C 0 0 0 0 0 0 4.9445 4.0392 4.1648 O 0 0 0 0 0 0 -2.8505 1.0741 0.6479 N 0 0 0 0 0 0 1.1676 1.7204 0.1910 H 0 0 0 0 0 0 -0.0420 2.9489 -0.1515 H 0 0 0 0 0 0 -0.2837 1.2971 -0.6887 H 0 0 0 0 0 0 1.7460 2.1765 2.3216 H 0 0 0 0 0 0 3.3882 2.6046 3.5160 H 0 0 0 0 0 0 5.4769 1.4156 4.9194 H 0 0 0 0 0 0 5.3338 1.5568 6.6411 H 0 0 0 0 0 0 5.9229 -1.4224 5.3570 H 0 0 0 0 0 0 1.9399 -2.2759 6.3012 H 0 0 0 0 0 0 3.6281 4.6558 5.6105 H 0 0 0 0 0 0 5.1337 4.0019 6.2266 H 0 0 0 0 0 0 5.3754 4.8815 4.1300 H 0 0 0 0 0 0 -2.5857 1.1302 -0.3211 H 0 0 0 0 0 0 -3.7702 0.7232 0.8662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01491853 > 12_S_11_21_14_13 > -69.5363 > 0.000119509 > 1 > 12_S_11_21_14_13 > 12_S_11_21_14_13 > ZINC01491853-272 $$$$ ZINC01491853 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5336 3.3013 0.6133 C 0 0 0 0 0 0 -0.8896 2.0508 1.3698 C 0 0 0 0 0 0 -1.9525 1.2148 1.1785 C 0 0 0 0 0 0 -1.8541 0.2063 2.1071 N 0 0 0 0 0 0 -0.7726 0.3357 2.9006 N 0 0 0 0 0 0 -2.5003 -0.5629 2.2129 H 0 0 0 0 0 0 -0.2022 1.4518 2.4682 C 0 0 0 0 0 0 0.9943 2.0198 2.9681 N 0 0 0 0 0 0 1.6605 1.6917 4.0804 C 0 0 0 0 0 0 1.2717 0.9273 4.9650 O 0 0 0 0 0 0 2.8576 2.2746 4.1638 N 0 0 0 0 0 0 3.8061 2.1780 5.2718 C 0 0 1 0 0 0 3.2776 2.1222 6.2264 H 0 0 0 0 0 0 4.7418 0.9459 5.1154 C 0 0 0 0 0 0 4.3149 -0.2757 5.8838 C 0 0 0 0 0 0 5.0463 -1.2216 6.5626 C 0 0 0 0 0 0 2.9074 -1.8048 6.7103 C 0 0 0 0 0 0 3.0080 -0.6780 6.0015 N 0 0 0 0 0 0 2.2046 -0.1504 5.6054 H 0 0 0 0 0 0 4.5947 3.5014 5.2788 C 0 0 0 0 0 0 5.0794 3.7497 3.9693 O 0 0 0 0 0 0 -2.9920 1.2523 0.2678 N 0 0 0 0 0 0 0.3760 3.1716 0.0272 H 0 0 0 0 0 0 -0.3764 4.1468 1.2828 H 0 0 0 0 0 0 -1.3207 3.5926 -0.0823 H 0 0 0 0 0 0 1.3916 2.7343 2.3847 H 0 0 0 0 0 0 3.1887 2.8840 3.4262 H 0 0 0 0 0 0 4.8675 0.6877 4.0626 H 0 0 0 0 0 0 5.7416 1.2076 5.4646 H 0 0 0 0 0 0 6.1154 -1.3047 6.7179 H 0 0 0 0 0 0 1.9925 -2.3262 6.9476 H 0 0 0 0 0 0 3.9478 4.3284 5.5788 H 0 0 0 0 0 0 5.4202 3.4737 5.9924 H 0 0 0 0 0 0 5.5716 4.5608 3.9701 H 0 0 0 0 0 0 -3.0713 1.9937 -0.4137 H 0 0 0 0 0 0 -3.7434 0.5802 0.2121 H 0 0 0 0 0 0 4.1552 -2.1424 7.0559 N 0 3 0 0 0 0 4.4043 -2.9631 7.5991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 30 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 37 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC01491853 > 12_S_11_20_14_13 > -23.2601 > 6.2372e-05 > 1 > 12_S_11_20_14_13 > 12_S_11_20_14_13 > ZINC01491853-273 $$$$ ZINC01491853 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.3559 2.8338 0.2252 C 0 0 0 0 0 0 -0.8216 1.9266 1.3321 C 0 0 0 0 0 0 -2.0326 1.1787 1.4151 C 0 0 0 0 0 0 -2.1715 0.4625 2.5131 N 0 0 0 0 0 0 -1.0435 0.7254 3.1993 N 0 0 0 0 0 0 -0.8547 0.3258 4.1096 H 0 0 0 0 0 0 -0.2202 1.5909 2.5127 C 0 0 0 0 0 0 0.9882 2.0501 2.9270 N 0 0 0 0 0 0 1.6570 1.6796 4.0244 C 0 0 0 0 0 0 1.2855 0.8124 4.8225 O 0 0 0 0 0 0 2.8176 2.3150 4.1727 N 0 0 0 0 0 0 3.7435 2.2239 5.2992 C 0 0 1 0 0 0 3.1979 2.0846 6.2353 H 0 0 0 0 0 0 4.7633 1.0679 5.1039 C 0 0 0 0 0 0 4.4101 -0.2057 5.8205 C 0 0 0 0 0 0 5.1948 -1.1208 6.4820 C 0 0 0 0 0 0 3.0996 -1.8552 6.5691 C 0 0 0 0 0 0 3.1318 -0.6999 5.8983 N 0 0 0 0 0 0 2.3059 -0.2184 5.4998 H 0 0 0 0 0 0 4.4409 3.5953 5.3916 C 0 0 0 0 0 0 4.9196 3.9478 4.1041 O 0 0 0 0 0 0 -2.9690 1.1813 0.4738 N 0 0 0 0 0 0 -0.6970 2.4834 -0.7492 H 0 0 0 0 0 0 0.7303 2.8973 0.1722 H 0 0 0 0 0 0 -0.7383 3.8467 0.3517 H 0 0 0 0 0 0 1.4058 2.7455 2.3314 H 0 0 0 0 0 0 3.1205 3.0003 3.4901 H 0 0 0 0 0 0 4.9161 0.8596 4.0435 H 0 0 0 0 0 0 5.7402 1.3819 5.4745 H 0 0 0 0 0 0 6.2644 -1.1348 6.6558 H 0 0 0 0 0 0 2.2231 -2.4511 6.7741 H 0 0 0 0 0 0 3.7366 4.3594 5.7271 H 0 0 0 0 0 0 5.2593 3.5839 6.1140 H 0 0 0 0 0 0 5.3598 4.7870 4.1556 H 0 0 0 0 0 0 -2.9378 1.8123 -0.3103 H 0 0 0 0 0 0 -3.8366 0.6946 0.6426 H 0 0 0 0 0 0 4.3621 -2.1168 6.9276 N 0 3 0 0 0 0 4.6599 -2.9363 7.4484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 30 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 37 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC01491853 > 12_S_11_20_14_13 > -41.9364 > 7.08427e-05 > 1 > 12_S_11_20_14_13 > 12_S_11_20_14_13 > ZINC01491853-274 $$$$ ZINC01491853 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.1832 0.8389 0.3693 C 0 0 0 0 0 0 -0.7148 1.5519 1.3421 C 0 0 0 0 0 0 -2.0303 1.8905 1.1976 C 0 0 0 0 0 0 -2.4188 2.5298 2.3498 N 0 0 0 0 0 0 -1.4197 2.6286 3.2448 N 0 0 0 0 0 0 -3.3360 2.9004 2.5497 H 0 0 0 0 0 0 -0.3956 2.0387 2.6472 C 0 0 0 0 0 0 0.9107 1.8791 3.1695 N 0 0 0 0 0 0 1.3880 2.2128 4.3771 C 0 0 0 0 0 0 0.7489 2.7121 5.2987 O 0 0 0 0 0 0 2.6927 1.9410 4.4857 N 0 0 0 0 0 0 3.4884 2.2045 5.6850 C 0 0 1 0 0 0 2.8931 1.9242 6.5577 H 0 0 0 0 0 0 4.7722 1.3460 5.7197 C 0 0 0 0 0 0 4.5139 -0.1317 5.6773 C 0 0 0 0 0 0 4.6589 -1.0103 4.6249 C 0 0 0 0 0 0 4.2867 -2.2493 5.1242 N 0 0 0 0 0 0 3.9523 -2.0797 6.4056 C 0 0 0 0 0 0 4.0734 -0.8223 6.8079 N 0 0 0 0 0 0 4.2716 -3.1272 4.6262 H 0 0 0 0 0 0 3.7940 3.7104 5.7804 C 0 0 0 0 0 0 4.5213 4.1256 4.6356 O 0 0 0 0 0 0 -2.9158 1.6924 0.1528 N 0 0 0 0 0 0 0.5975 -0.0722 0.8005 H 0 0 0 0 0 0 1.0192 1.4669 0.0619 H 0 0 0 0 0 0 -0.3480 0.5490 -0.5370 H 0 0 0 0 0 0 1.5626 1.4567 2.5378 H 0 0 0 0 0 0 3.2029 1.5866 3.6982 H 0 0 0 0 0 0 5.4255 1.6285 4.8938 H 0 0 0 0 0 0 5.3319 1.5853 6.6244 H 0 0 0 0 0 0 4.9864 -0.8574 3.6067 H 0 0 0 0 0 0 3.6224 -2.8810 7.0516 H 0 0 0 0 0 0 2.8708 4.2880 5.8552 H 0 0 0 0 0 0 4.3707 3.9288 6.6805 H 0 0 0 0 0 0 4.5159 5.0709 4.6111 H 0 0 0 0 0 0 -2.6354 1.2236 -0.6956 H 0 0 0 0 0 0 -3.8806 1.9875 0.1542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 32 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01491853 > 12_S_11_21_14_13 > -36.5916 > 7.30993e-05 > 1 > 12_S_11_21_14_13 > 12_S_11_21_14_13 > ZINC01491853-275 $$$$ ZINC01491853 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1247 2.6597 0.2765 C 0 0 0 0 0 0 -0.8031 1.8503 1.3470 C 0 0 0 0 0 0 -2.0360 1.2627 1.3194 C 0 0 0 0 0 0 -2.2175 0.6320 2.5265 N 0 0 0 0 0 0 -1.1611 0.7769 3.3470 N 0 0 0 0 0 0 -3.0318 0.1073 2.8105 H 0 0 0 0 0 0 -0.3099 1.5081 2.6435 C 0 0 0 0 0 0 0.9723 1.9409 3.0595 N 0 0 0 0 0 0 1.5995 1.7246 4.2233 C 0 0 0 0 0 0 1.1543 1.1037 5.1863 O 0 0 0 0 0 0 2.8198 2.2647 4.2393 N 0 0 0 0 0 0 3.7635 2.2531 5.3519 C 0 0 1 0 0 0 3.2399 2.1961 6.3092 H 0 0 0 0 0 0 4.7427 1.0572 5.2367 C 0 0 0 0 0 0 4.3482 -0.1704 6.0014 C 0 0 0 0 0 0 5.1218 -1.1193 6.6349 C 0 0 0 0 0 0 4.3043 -2.0936 7.2112 N 0 0 0 0 0 0 3.0700 -1.7114 6.9065 C 0 0 0 0 0 0 3.0390 -0.5866 6.1921 N 0 0 0 0 0 0 2.1959 -0.0994 5.8684 H 0 0 0 0 0 0 4.4934 3.6089 5.3231 C 0 0 0 0 0 0 4.9057 3.9094 3.9960 O 0 0 0 0 0 0 -3.0106 1.2288 0.3380 N 0 0 0 0 0 0 0.8064 2.1951 -0.0477 H 0 0 0 0 0 0 0.1133 3.6649 0.6239 H 0 0 0 0 0 0 -0.7508 2.7690 -0.6088 H 0 0 0 0 0 0 1.4768 2.4708 2.3742 H 0 0 0 0 0 0 3.1717 2.7886 3.4512 H 0 0 0 0 0 0 4.9113 0.8021 4.1898 H 0 0 0 0 0 0 5.7213 1.3641 5.6074 H 0 0 0 0 0 0 6.1974 -1.1774 6.7217 H 0 0 0 0 0 0 2.1836 -2.2506 7.2090 H 0 0 0 0 0 0 3.8227 4.3990 5.6654 H 0 0 0 0 0 0 5.3492 3.6124 6.0003 H 0 0 0 0 0 0 5.4119 4.7094 4.0121 H 0 0 0 0 0 0 -2.8800 1.6873 -0.5516 H 0 0 0 0 0 0 -3.8971 0.7545 0.4231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01491853 > 12_S_11_21_14_13 > -44.0265 > 5.38485e-05 > 1 > 12_S_11_21_14_13 > 12_S_11_21_14_13 > ZINC01491853-276 $$$$ ZINC01491853 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.1551 1.0589 0.1217 C 0 0 0 0 0 0 -0.6442 1.5941 1.2784 C 0 0 0 0 0 0 -2.0385 1.8853 1.3394 C 0 0 0 0 0 0 -2.4651 2.3511 2.4960 N 0 0 0 0 0 0 -1.3441 2.3789 3.2462 N 0 0 0 0 0 0 -1.3214 2.6939 4.2120 H 0 0 0 0 0 0 -0.2480 1.9319 2.5426 C 0 0 0 0 0 0 1.0209 1.8349 3.0138 N 0 0 0 0 0 0 1.4478 2.1642 4.2402 C 0 0 0 0 0 0 0.7274 2.6292 5.1230 O 0 0 0 0 0 0 2.7533 1.9482 4.4041 N 0 0 0 0 0 0 3.4844 2.2379 5.6377 C 0 0 1 0 0 0 2.8446 1.9876 6.4877 H 0 0 0 0 0 0 4.7561 1.3706 5.7633 C 0 0 0 0 0 0 4.4806 -0.1044 5.7592 C 0 0 0 0 0 0 4.6844 -1.0252 4.7538 C 0 0 0 0 0 0 4.2625 -2.2393 5.2742 N 0 0 0 0 0 0 3.8439 -2.0157 6.5221 C 0 0 0 0 0 0 3.9532 -0.7442 6.8824 N 0 0 0 0 0 0 4.2702 -3.1363 4.8107 H 0 0 0 0 0 0 3.7969 3.7432 5.7039 C 0 0 0 0 0 0 4.5585 4.1219 4.5690 O 0 0 0 0 0 0 -2.8749 1.7080 0.3220 N 0 0 0 0 0 0 0.1649 -0.0307 0.1144 H 0 0 0 0 0 0 1.1905 1.3966 0.1484 H 0 0 0 0 0 0 -0.2565 1.3839 -0.8338 H 0 0 0 0 0 0 1.6983 1.4722 2.3683 H 0 0 0 0 0 0 3.3143 1.6287 3.6351 H 0 0 0 0 0 0 5.4513 1.6183 4.9607 H 0 0 0 0 0 0 5.2745 1.6344 6.6857 H 0 0 0 0 0 0 5.0823 -0.9170 3.7551 H 0 0 0 0 0 0 3.4603 -2.7873 7.1745 H 0 0 0 0 0 0 2.8744 4.3260 5.7343 H 0 0 0 0 0 0 4.3482 3.9819 6.6147 H 0 0 0 0 0 0 4.6341 5.0648 4.5622 H 0 0 0 0 0 0 -2.5985 1.2102 -0.5073 H 0 0 0 0 0 0 -3.8615 1.8376 0.4846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 32 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01491853 > 12_S_11_21_14_13 > -64.6916 > 0.000100002 > 1 > 12_S_11_21_14_13 > 12_S_11_21_14_13 > ZINC01491853-277 $$$$ ZINC01498443 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.9783 5.4384 -0.9393 C 0 0 0 0 0 0 -0.1091 4.9998 -0.1377 O 0 0 0 0 0 0 0.0052 3.7832 0.5031 C 0 0 0 0 0 0 1.1443 2.9426 0.4392 C 0 0 0 0 0 0 1.1674 1.7063 1.1222 C 0 0 0 0 0 0 0.0492 1.3207 1.8969 C 0 0 0 0 0 0 -1.0851 2.1501 1.9663 C 0 0 0 0 0 0 -1.1012 3.3708 1.2700 C 0 0 0 0 0 0 -2.1912 4.1814 1.3301 O 0 0 0 0 0 0 2.3816 0.8705 1.0395 C 0 0 0 0 0 0 2.4262 -0.4039 0.8400 N 0 0 0 0 0 0 1.2782 -1.0902 0.5625 N 0 0 0 0 0 0 1.1598 -2.4144 0.3919 C 0 0 0 0 0 0 0.0776 -2.9182 0.1250 O 0 0 0 0 0 0 2.3122 -3.0734 0.5246 N 0 0 0 0 0 0 2.5403 -4.4625 0.4672 C 0 0 0 0 0 0 3.8533 -4.9846 0.4455 C 0 0 0 0 0 0 3.8251 -6.2890 0.4412 N 0 0 0 0 0 0 2.4544 -6.6081 0.4489 O 0 0 0 0 0 0 1.6691 -5.4406 0.4670 N 0 0 0 0 0 0 5.0412 -4.2443 0.4268 N 0 0 0 0 0 0 0.7322 6.4030 -1.3833 H 0 0 0 0 0 0 1.8836 5.5711 -0.3453 H 0 0 0 0 0 0 1.1790 4.7424 -1.7550 H 0 0 0 0 0 0 2.0104 3.2275 -0.1381 H 0 0 0 0 0 0 0.0576 0.3938 2.4534 H 0 0 0 0 0 0 -1.9408 1.8547 2.5565 H 0 0 0 0 0 0 -2.0296 4.9524 0.8028 H 0 0 0 0 0 0 3.3338 1.3911 1.1498 H 0 0 0 0 0 0 0.4356 -0.5399 0.4672 H 0 0 0 0 0 0 3.1117 -2.4968 0.7213 H 0 0 0 0 0 0 5.0241 -3.3064 0.0612 H 0 0 0 0 0 0 5.8853 -4.7658 0.2438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01498443 > -39.4228 > 7.94788e-05 > 1 > ZINC01498443-278 $$$$ ZINC01500097 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0763 3.9110 -0.7274 C 0 0 0 0 0 0 -3.4257 3.5516 -0.8981 C 0 0 0 0 0 0 -3.8734 2.2623 -0.5347 C 0 0 0 0 0 0 -2.9468 1.3339 -0.0163 C 0 0 0 0 0 0 -1.5874 1.6821 0.1609 C 0 0 0 0 0 0 -1.1610 2.9814 -0.1986 C 0 0 0 0 0 0 -0.6306 0.7025 0.7115 N 0 3 0 0 0 0 -1.0463 -0.4164 0.9962 O 0 0 0 0 0 0 0.5365 1.0514 0.8570 O 0 5 0 0 0 0 -5.1561 1.8781 -0.7000 N 0 0 0 0 0 0 -6.3840 2.4788 -0.5249 C 0 0 0 0 0 0 -6.4149 3.7568 -0.2002 N 0 0 0 0 0 0 -7.6558 4.1939 -0.0579 C 0 0 0 0 0 0 -8.7796 3.5244 -0.1869 N 0 0 0 0 0 0 -8.5727 2.2567 -0.5141 C 0 0 0 0 0 0 -7.4008 1.6592 -0.6941 N 0 0 0 0 0 0 -9.7071 1.4628 -0.6743 N 0 0 0 0 0 0 -9.6602 0.0031 -0.7760 C 0 0 0 0 0 0 -9.9836 -0.6212 0.5937 C 0 0 0 0 0 0 -11.2711 -0.1823 1.0245 O 0 0 0 0 0 0 -11.3605 1.2381 1.1267 C 0 0 0 0 0 0 -11.0440 1.8724 -0.2401 C 0 0 0 0 0 0 -7.8129 5.5186 0.2872 N 0 0 0 0 0 0 -6.7444 6.1904 0.9188 N 0 0 0 0 0 0 -1.7448 4.9014 -1.0038 H 0 0 0 0 0 0 -4.1127 4.2770 -1.3110 H 0 0 0 0 0 0 -3.2754 0.3423 0.2598 H 0 0 0 0 0 0 -0.1264 3.2675 -0.0710 H 0 0 0 0 0 0 -5.2784 0.8889 -0.8408 H 0 0 0 0 0 0 -10.3923 -0.3255 -1.5142 H 0 0 0 0 0 0 -8.6961 -0.3568 -1.1353 H 0 0 0 0 0 0 -9.2273 -0.3524 1.3330 H 0 0 0 0 0 0 -9.9865 -1.7090 0.5212 H 0 0 0 0 0 0 -10.6763 1.6041 1.8941 H 0 0 0 0 0 0 -12.3684 1.5074 1.4431 H 0 0 0 0 0 0 -11.1484 2.9560 -0.1844 H 0 0 0 0 0 0 -11.7745 1.5424 -0.9790 H 0 0 0 0 0 0 -8.7622 5.7820 0.5076 H 0 0 0 0 0 0 -6.0007 5.4985 1.0387 H 0 0 0 0 0 0 -6.3834 6.9007 0.2851 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 10 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 29 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 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 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 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01500097 > -197.9 > 9.36803e-05 > 1 > ZINC01500097-279 $$$$ ZINC01505980 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.3918 -3.0171 4.2446 C 0 0 0 0 0 0 -3.1140 -2.3279 3.8070 C 0 0 0 0 0 0 -2.4003 -2.8157 2.6942 C 0 0 0 0 0 0 -1.2152 -2.1841 2.2773 C 0 0 0 0 0 0 -0.7290 -1.0541 2.9707 C 0 0 0 0 0 0 -1.4513 -0.5669 4.0806 C 0 0 0 0 0 0 -2.6475 -1.1963 4.5110 C 0 0 0 0 0 0 -3.3969 -0.7712 5.5892 O 0 0 0 0 0 0 -2.9764 0.3915 6.2868 C 0 0 0 0 0 0 0.4043 -0.4126 2.6130 N 0 0 0 0 0 0 1.1941 -0.7381 1.4402 C 0 0 2 0 0 0 1.4131 -1.8060 1.5047 H 0 0 0 0 0 0 2.5195 0.0553 1.4323 C 0 0 2 0 0 0 3.0011 -0.0558 2.4054 H 0 0 0 0 0 0 2.2844 1.5525 1.1140 C 0 0 1 0 0 0 3.2472 2.0181 0.8944 H 0 0 0 0 0 0 1.3614 1.7418 -0.1035 C 0 0 1 0 0 0 1.9096 1.5139 -1.0188 H 0 0 0 0 0 0 0.1085 0.8398 -0.0162 C 0 0 2 0 0 0 -0.5408 1.1901 0.7882 H 0 0 0 0 0 0 0.5320 -0.5048 0.2308 O 0 0 0 0 0 0 -0.6889 0.8294 -1.3327 C 0 0 0 0 0 0 -1.9853 0.2951 -1.1284 O 0 0 0 0 0 0 1.0048 3.1081 -0.0875 O 0 0 0 0 0 0 1.7552 2.2582 2.2378 O 0 0 0 0 0 0 3.3941 -0.5118 0.4901 O 0 0 0 0 0 0 -4.2971 -3.3657 5.2732 H 0 0 0 0 0 0 -5.2287 -2.3200 4.1959 H 0 0 0 0 0 0 -4.6245 -3.8744 3.6131 H 0 0 0 0 0 0 -2.7607 -3.6742 2.1474 H 0 0 0 0 0 0 -0.7036 -2.5728 1.4098 H 0 0 0 0 0 0 -1.0689 0.2969 4.6000 H 0 0 0 0 0 0 -3.6828 0.6037 7.0893 H 0 0 0 0 0 0 -1.9949 0.2501 6.7411 H 0 0 0 0 0 0 -2.9514 1.2629 5.6311 H 0 0 0 0 0 0 0.4885 0.5523 2.9138 H 0 0 0 0 0 0 -0.8040 1.8492 -1.7033 H 0 0 0 0 0 0 -0.1614 0.2654 -2.1025 H 0 0 0 0 0 0 -2.4482 0.2904 -1.9515 H 0 0 0 0 0 0 0.9302 3.3035 0.8433 H 0 0 0 0 0 0 2.4512 2.3369 2.8764 H 0 0 0 0 0 0 2.8533 -0.8127 -0.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01505980 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 27.7594 > 9.41388e-05 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01505980-280 $$$$ ZINC01511130 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.6288 0.2199 6.2741 C 0 0 0 0 0 0 -3.9156 0.3096 4.9371 C 0 0 0 0 0 0 -2.6824 0.9878 4.8546 C 0 0 0 0 0 0 -2.0017 1.0875 3.6271 C 0 0 0 0 0 0 -2.5470 0.5088 2.4597 C 0 0 0 0 0 0 -3.7834 -0.1641 2.5442 C 0 0 0 0 0 0 -4.4706 -0.2701 3.7723 C 0 0 0 0 0 0 -5.7989 -1.0043 3.8229 C 0 0 0 0 0 0 -1.9364 0.5740 1.2578 N 0 0 0 0 0 0 -0.6520 1.2129 1.0261 C 0 0 1 0 0 0 0.0270 0.8011 1.7761 H 0 0 0 0 0 0 -0.1090 0.8849 -0.3858 C 0 0 1 0 0 0 -0.2182 -0.1872 -0.5624 H 0 0 0 0 0 0 -0.8714 1.6825 -1.4575 C 0 0 1 0 0 0 -1.8870 1.2953 -1.5587 H 0 0 0 0 0 0 -0.9036 3.1730 -1.1156 C 0 0 2 0 0 0 0.1037 3.5916 -1.1460 H 0 0 0 0 0 0 -1.4976 3.3602 0.2944 C 0 0 1 0 0 0 -2.5293 3.0042 0.3159 H 0 0 0 0 0 0 -0.6775 2.6036 1.1930 O 0 0 0 0 0 0 -1.4526 4.8267 0.7579 C 0 0 0 0 0 0 -2.2667 5.0123 1.9026 O 0 0 0 0 0 0 -1.6730 3.7718 -2.1348 O 0 0 0 0 0 0 -0.1719 1.5237 -2.6758 O 0 0 0 0 0 0 1.2694 1.1862 -0.4766 O 0 0 0 0 0 0 -4.7632 -0.8216 6.5666 H 0 0 0 0 0 0 -4.0625 0.7177 7.0616 H 0 0 0 0 0 0 -5.6083 0.6949 6.2164 H 0 0 0 0 0 0 -2.2500 1.4450 5.7322 H 0 0 0 0 0 0 -1.0698 1.6315 3.5997 H 0 0 0 0 0 0 -4.2129 -0.6111 1.6600 H 0 0 0 0 0 0 -5.7423 -1.8487 4.5101 H 0 0 0 0 0 0 -6.5914 -0.3353 4.1588 H 0 0 0 0 0 0 -6.0807 -1.3898 2.8429 H 0 0 0 0 0 0 -2.5257 0.4205 0.4539 H 0 0 0 0 0 0 -0.4283 5.1392 0.9637 H 0 0 0 0 0 0 -1.8348 5.4755 -0.0316 H 0 0 0 0 0 0 -2.2269 5.9194 2.1627 H 0 0 0 0 0 0 -1.3994 3.3289 -2.9321 H 0 0 0 0 0 0 0.7274 1.3576 -2.4017 H 0 0 0 0 0 0 1.4241 1.9121 0.1147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01511130 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 18.3253 > 5.39479e-05 > 1 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01511130-281 $$$$ ZINC01511133 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.8851 0.3071 0.4541 C 0 0 0 0 0 0 -2.1723 1.0573 1.5646 C 0 0 0 0 0 0 -0.8407 1.4792 1.3728 C 0 0 0 0 0 0 -0.1588 2.1743 2.3888 C 0 0 0 0 0 0 -0.7984 2.4631 3.6103 C 0 0 0 0 0 0 -2.1331 2.0378 3.8027 C 0 0 0 0 0 0 -2.8212 1.3359 2.7904 C 0 0 0 0 0 0 -4.2498 0.8858 3.0402 C 0 0 0 0 0 0 -0.1066 3.1355 4.5533 N 0 0 0 0 0 0 -0.6424 3.5289 5.8386 C 0 0 2 0 0 0 -1.5572 4.1011 5.6598 H 0 0 0 0 0 0 0.4243 4.3781 6.5553 C 0 0 1 0 0 0 0.6031 5.2873 5.9772 H 0 0 0 0 0 0 -0.0733 4.7422 7.9644 C 0 0 1 0 0 0 -0.8798 5.4751 7.8922 H 0 0 0 0 0 0 -0.5477 3.4992 8.7258 C 0 0 2 0 0 0 0.2956 2.8409 8.9425 H 0 0 0 0 0 0 -1.5814 2.7431 7.8668 C 0 0 1 0 0 0 -2.4509 3.3775 7.6809 H 0 0 0 0 0 0 -0.9142 2.4246 6.6443 O 0 0 0 0 0 0 -2.0382 1.4177 8.4969 C 0 0 0 0 0 0 -3.1966 0.9407 7.8332 O 0 0 0 0 0 0 -1.0749 3.9790 9.9423 O 0 0 0 0 0 0 1.0246 5.2927 8.6625 O 0 0 0 0 0 0 1.6302 3.6404 6.6433 O 0 0 0 0 0 0 -3.7898 0.8367 0.1549 H 0 0 0 0 0 0 -2.2521 0.2033 -0.4275 H 0 0 0 0 0 0 -3.1619 -0.6933 0.7871 H 0 0 0 0 0 0 -0.3314 1.2719 0.4432 H 0 0 0 0 0 0 0.8597 2.4881 2.2151 H 0 0 0 0 0 0 -2.6395 2.2283 4.7377 H 0 0 0 0 0 0 -4.9291 1.3598 2.3317 H 0 0 0 0 0 0 -4.5793 1.1466 4.0466 H 0 0 0 0 0 0 -4.3340 -0.1958 2.9341 H 0 0 0 0 0 0 0.9011 3.1798 4.4719 H 0 0 0 0 0 0 -1.2413 0.6741 8.4610 H 0 0 0 0 0 0 -2.2906 1.5717 9.5472 H 0 0 0 0 0 0 -3.4254 0.0973 8.1925 H 0 0 0 0 0 0 -0.4644 4.6536 10.2219 H 0 0 0 0 0 0 1.7839 4.8738 8.2641 H 0 0 0 0 0 0 1.3527 2.7303 6.6214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01511133 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 11.7773 > 9.60142e-05 > 1 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01511133-282 $$$$ ZINC01511495 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.8628 -1.4440 5.3226 C 0 0 0 0 0 0 -1.3698 -1.3143 3.9968 O 0 0 0 0 0 0 -2.2626 -1.0251 2.9859 C 0 0 0 0 0 0 -3.6651 -1.0118 3.1634 C 0 0 0 0 0 0 -4.5355 -0.6909 2.0981 C 0 0 0 0 0 0 -4.0025 -0.4173 0.8154 C 0 0 0 0 0 0 -2.5963 -0.4416 0.6378 C 0 0 0 0 0 0 -1.7238 -0.7386 1.7137 C 0 0 0 0 0 0 -0.3490 -0.7715 1.5993 O 0 0 0 0 0 0 0.2420 -0.4662 0.3455 C 0 0 0 0 0 0 -4.8898 -0.1337 -0.2062 O 0 0 0 0 0 0 -4.3775 0.1797 -1.4937 C 0 0 0 0 0 0 -6.0027 -0.6856 2.2998 C 0 0 0 0 0 0 -6.6456 -0.1757 3.2976 N 0 0 0 0 0 0 -5.9782 0.5598 4.2352 N 0 0 0 0 0 0 -6.4841 1.0504 5.3748 C 0 0 0 0 0 0 -5.7778 1.6708 6.1577 O 0 0 0 0 0 0 -7.7847 0.7985 5.5313 N 0 0 0 0 0 0 -8.6154 1.1175 6.6232 C 0 0 0 0 0 0 -10.0160 0.9453 6.5476 C 0 0 0 0 0 0 -10.5753 1.2564 7.6847 N 0 0 0 0 0 0 -9.5016 1.6488 8.5056 O 0 0 0 0 0 0 -8.2805 1.5497 7.8134 N 0 0 0 0 0 0 -10.7402 0.5087 5.4321 N 0 0 0 0 0 0 -2.4024 -0.5503 5.6401 H 0 0 0 0 0 0 -2.5123 -2.3145 5.4224 H 0 0 0 0 0 0 -1.0241 -1.5808 6.0052 H 0 0 0 0 0 0 -4.0965 -1.2630 4.1199 H 0 0 0 0 0 0 -2.1796 -0.2310 -0.3319 H 0 0 0 0 0 0 -0.0614 -1.1786 -0.4226 H 0 0 0 0 0 0 1.3265 -0.5247 0.4375 H 0 0 0 0 0 0 -0.0063 0.5457 0.0227 H 0 0 0 0 0 0 -3.7438 1.0673 -1.4668 H 0 0 0 0 0 0 -3.8162 -0.6556 -1.9146 H 0 0 0 0 0 0 -5.2073 0.3900 -2.1685 H 0 0 0 0 0 0 -6.5954 -1.1566 1.5144 H 0 0 0 0 0 0 -5.0008 0.7396 4.0530 H 0 0 0 0 0 0 -8.2131 0.2930 4.7751 H 0 0 0 0 0 0 -10.3450 0.6314 4.5141 H 0 0 0 0 0 0 -11.7434 0.5995 5.4887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01511495 > -21.1743 > 0.000131145 > 1 > ZINC01511495-283 $$$$ ZINC01511498 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.8665 2.6087 4.5564 C 0 0 0 0 0 0 -2.1030 2.2290 3.4216 O 0 0 0 0 0 0 -2.7068 1.4755 2.4359 C 0 0 0 0 0 0 -4.0539 1.0486 2.4882 C 0 0 0 0 0 0 -4.6262 0.2781 1.4530 C 0 0 0 0 0 0 -3.8324 -0.0749 0.3241 C 0 0 0 0 0 0 -2.4806 0.3511 0.2829 C 0 0 0 0 0 0 -1.9135 1.1226 1.3253 C 0 0 0 0 0 0 -0.6053 1.5622 1.3306 O 0 0 0 0 0 0 0.2306 1.2397 0.2296 C 0 0 0 0 0 0 -4.3886 -0.8316 -0.6919 O 0 0 0 0 0 0 -3.7265 -0.8904 -1.9481 C 0 0 0 0 0 0 -6.0468 -0.1024 1.6276 C 0 0 0 0 0 0 -6.6899 -0.8430 0.7987 N 0 0 0 0 0 0 -7.9974 -1.1195 1.0623 N 0 0 0 0 0 0 -8.7971 -1.8836 0.3037 C 0 0 0 0 0 0 -9.9574 -2.1020 0.6255 O 0 0 0 0 0 0 -8.1854 -2.3626 -0.7808 N 0 0 0 0 0 0 -8.6947 -3.1946 -1.7940 C 0 0 0 0 0 0 -7.8347 -3.7730 -2.7541 C 0 0 0 0 0 0 -8.5202 -4.4737 -3.6153 N 0 0 0 0 0 0 -9.8548 -4.3444 -3.1863 O 0 0 0 0 0 0 -9.9357 -3.5339 -2.0385 N 0 0 0 0 0 0 -6.4409 -3.6460 -2.8025 N 0 0 0 0 0 0 -2.2412 3.1967 5.2281 H 0 0 0 0 0 0 -3.7192 3.2279 4.2750 H 0 0 0 0 0 0 -3.2165 1.7375 5.1117 H 0 0 0 0 0 0 -4.6713 1.3095 3.3333 H 0 0 0 0 0 0 -1.8657 0.0763 -0.5564 H 0 0 0 0 0 0 0.3535 0.1610 0.1245 H 0 0 0 0 0 0 1.2193 1.6683 0.3933 H 0 0 0 0 0 0 -0.1575 1.6547 -0.7015 H 0 0 0 0 0 0 -2.8162 -1.4882 -1.8900 H 0 0 0 0 0 0 -4.3832 -1.3644 -2.6775 H 0 0 0 0 0 0 -3.4848 0.1050 -2.3240 H 0 0 0 0 0 0 -6.5601 0.2739 2.5142 H 0 0 0 0 0 0 -8.3939 -0.7227 1.9015 H 0 0 0 0 0 0 -7.2229 -2.0819 -0.8708 H 0 0 0 0 0 0 -5.9494 -3.4077 -1.9555 H 0 0 0 0 0 0 -5.9603 -4.2807 -3.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01511498 > -23.0269 > 0.000126523 > 1 > ZINC01511498-284 $$$$ ZINC01513422 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -4.1754 2.5583 1.3747 C 0 0 0 0 0 0 -2.8704 2.3566 0.5787 C 0 0 0 0 0 0 -1.7924 3.3842 0.8964 C 0 0 0 0 0 0 -0.7013 2.8662 1.2999 N 0 0 0 0 0 0 -0.8010 1.4275 1.2672 C 0 0 0 0 0 0 -2.2392 1.1636 1.1458 N 0 0 2 0 0 0 -2.4999 -0.0230 0.3415 O 0 0 0 0 0 0 0.0648 0.8968 0.1024 C 0 0 0 0 0 0 -0.3305 0.8505 2.6078 C 0 0 0 0 0 0 -2.0317 4.8705 0.7368 C 0 0 0 0 0 0 -3.0833 5.3594 0.3183 O 0 0 0 0 0 0 -0.9510 5.5720 1.1018 N 0 0 0 0 0 0 -0.7587 7.0229 1.0960 C 0 0 0 0 0 0 -0.9099 7.5496 -0.3592 C 0 0 0 0 0 0 -0.0938 6.8263 -1.2735 O 0 0 0 0 0 0 -1.8083 7.6795 2.0369 C 0 0 0 0 0 0 -1.8196 7.0751 3.3252 O 0 0 0 0 0 0 0.6746 7.3050 1.6181 C 0 0 0 0 0 0 0.9891 8.6894 1.6617 O 0 0 0 0 0 0 -3.1519 2.2764 -0.9446 C 0 0 0 0 0 0 -4.7102 3.4513 1.0512 H 0 0 0 0 0 0 -4.8504 1.7133 1.2395 H 0 0 0 0 0 0 -3.9824 2.6596 2.4436 H 0 0 0 0 0 0 -2.8897 -0.6068 0.9757 H 0 0 0 0 0 0 0.0603 -0.1924 0.0589 H 0 0 0 0 0 0 1.1035 1.2051 0.2221 H 0 0 0 0 0 0 -0.2691 1.2666 -0.8652 H 0 0 0 0 0 0 0.7164 1.0912 2.7933 H 0 0 0 0 0 0 -0.9116 1.2486 3.4404 H 0 0 0 0 0 0 -0.4277 -0.2351 2.6245 H 0 0 0 0 0 0 -0.1835 4.9940 1.4110 H 0 0 0 0 0 0 -1.9464 7.4766 -0.6905 H 0 0 0 0 0 0 -0.6524 8.6085 -0.4093 H 0 0 0 0 0 0 -0.2875 7.1247 -2.1490 H 0 0 0 0 0 0 -1.6082 8.7466 2.1437 H 0 0 0 0 0 0 -2.8096 7.6030 1.6117 H 0 0 0 0 0 0 -2.5241 7.4548 3.8278 H 0 0 0 0 0 0 0.7966 6.8933 2.6213 H 0 0 0 0 0 0 1.4099 6.8055 0.9851 H 0 0 0 0 0 0 1.8732 8.7817 1.9847 H 0 0 0 0 0 0 -2.2537 2.0586 -1.5200 H 0 0 0 0 0 0 -3.8895 1.5092 -1.1793 H 0 0 0 0 0 0 -3.5521 3.2189 -1.3186 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 2 20 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 M END > ZINC01513422 > 6_R_7_5_2 > 16.9333 > 0.000119932 > 1 > 6_R_7_5_2 > 6_R_7_5_2 > ZINC01513422-285 $$$$ ZINC01514757 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6716 9.3350 3.7650 C 0 0 0 0 0 0 3.1237 7.8845 3.5541 C 0 0 0 0 0 0 2.1500 7.0876 2.6666 C 0 0 0 0 0 0 2.5755 5.6361 2.4371 C 0 0 0 0 0 0 3.6004 5.1619 2.9278 O 0 0 0 0 0 0 1.7118 4.9746 1.6636 O 0 0 0 0 0 0 1.9772 3.6193 1.3399 C 0 0 0 0 0 0 0.8610 3.0818 0.4315 C 0 0 2 0 0 0 -0.1094 3.3390 0.8592 H 0 0 0 0 0 0 0.9820 1.5664 0.2067 C 0 0 2 0 0 0 1.5115 1.0683 1.0211 H 0 0 0 0 0 0 1.7224 1.4522 -1.1179 C 0 0 1 0 0 0 1.4180 0.5798 -1.6996 H 0 0 0 0 0 0 1.3305 2.7516 -1.8362 C 0 0 2 0 0 0 2.0579 3.1243 -2.5583 H 0 0 0 0 0 0 1.0187 3.6912 -0.8527 O 0 0 0 0 0 0 0.1000 2.5104 -2.6494 N 0 0 0 0 0 0 -1.1738 2.8661 -2.4465 C 0 0 0 0 0 0 -2.0082 2.4685 -3.4025 N 0 0 0 0 0 0 -1.1072 1.8238 -4.2102 C 0 0 0 0 0 0 0.1641 1.8147 -3.8108 N 0 0 0 0 0 0 -1.5643 1.1575 -5.4836 C 0 0 0 0 0 0 -0.8195 0.5423 -6.2410 O 0 0 0 0 0 0 -2.8627 1.2951 -5.7156 N 0 0 0 0 0 0 3.1176 1.3583 -0.9029 O 0 0 0 0 0 0 -0.3073 0.9865 0.1114 O 0 0 0 0 0 0 2.6002 9.8687 2.8167 H 0 0 0 0 0 0 1.6957 9.3787 4.2495 H 0 0 0 0 0 0 3.3790 9.8743 4.3958 H 0 0 0 0 0 0 3.2234 7.3931 4.5233 H 0 0 0 0 0 0 4.1183 7.8782 3.1052 H 0 0 0 0 0 0 2.0548 7.5695 1.6936 H 0 0 0 0 0 0 1.1569 7.0826 3.1156 H 0 0 0 0 0 0 2.0169 3.0390 2.2629 H 0 0 0 0 0 0 2.9491 3.5250 0.8530 H 0 0 0 0 0 0 -1.4901 3.4245 -1.5764 H 0 0 0 0 0 0 -3.3585 1.8227 -5.0080 H 0 0 0 0 0 0 -3.2868 0.8970 -6.5329 H 0 0 0 0 0 0 3.5451 1.2740 -1.7435 H 0 0 0 0 0 0 -0.2084 0.0518 0.0004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01514757 > 8_R_16_10_7_9 > 10_R_26_12_8_11 > 12_S_25_14_10_13 > 14_S_16_17_12_15 > 19.4982 > 4.35114e-05 > 1 > 8_R_16_10_7_9 > 10_R_26_12_8_11 > 12_S_25_14_10_13 > 14_S_16_17_12_15 > 8_R_16_10_7_9 > 10_R_26_12_8_11 > 12_S_25_14_10_13 > 14_S_16_17_12_15 > ZINC01514757-286 $$$$ ZINC01514783 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.7354 -2.4235 3.0503 C 0 0 0 0 0 0 5.2228 -2.7264 1.6502 C 0 0 0 0 0 0 5.3487 -1.8928 0.7583 O 0 0 0 0 0 0 4.6617 -3.9259 1.4683 N 0 0 0 0 0 0 4.1799 -4.4405 0.1900 C 0 0 1 0 0 0 4.7831 -4.0401 -0.6282 H 0 0 0 0 0 0 4.2546 -5.9736 0.2139 C 0 0 1 0 0 0 3.6189 -6.3687 1.0092 H 0 0 0 0 0 0 3.7950 -6.5294 -1.1362 C 0 0 2 0 0 0 4.4585 -6.1828 -1.9317 H 0 0 0 0 0 0 2.3500 -6.0399 -1.4017 C 0 0 1 0 0 0 1.6703 -6.4721 -0.6640 H 0 0 0 0 0 0 2.3192 -4.6158 -1.3090 O 0 0 0 0 0 0 2.6940 -4.0812 -0.0708 C 0 0 2 0 0 0 2.0494 -4.4786 0.7173 H 0 0 0 0 0 0 2.5778 -2.7009 -0.0930 O 0 0 0 0 0 0 1.2443 -2.2178 -0.1774 C 0 0 0 0 0 0 1.1699 -0.7012 -0.1506 C 0 0 0 0 0 0 2.3423 0.0842 -0.0792 C 0 0 0 0 0 0 2.2549 1.4901 -0.0549 C 0 0 0 0 0 0 0.9955 2.1188 -0.1025 C 0 0 0 0 0 0 -0.1757 1.3394 -0.1744 C 0 0 0 0 0 0 -0.0894 -0.0661 -0.1984 C 0 0 0 0 0 0 -1.2231 -0.8049 -0.2659 F 0 0 0 0 0 0 1.8594 -6.3589 -2.8207 C 0 0 0 0 0 0 0.4908 -6.0275 -2.9037 O 0 0 0 0 0 0 3.8787 -7.9433 -1.0295 O 0 0 0 0 0 0 5.5700 -6.4389 0.4336 O 0 0 0 0 0 0 6.5039 -3.1403 3.3392 H 0 0 0 0 0 0 6.1715 -1.4247 3.0851 H 0 0 0 0 0 0 4.9212 -2.4645 3.7734 H 0 0 0 0 0 0 4.7109 -4.5888 2.2242 H 0 0 0 0 0 0 0.6546 -2.6031 0.6558 H 0 0 0 0 0 0 0.7770 -2.5688 -1.0986 H 0 0 0 0 0 0 3.3147 -0.3880 -0.0432 H 0 0 0 0 0 0 3.1575 2.0822 -0.0003 H 0 0 0 0 0 0 0.9282 3.1969 -0.0845 H 0 0 0 0 0 0 -1.1440 1.8157 -0.2114 H 0 0 0 0 0 0 2.4279 -5.8058 -3.5702 H 0 0 0 0 0 0 1.9688 -7.4209 -3.0420 H 0 0 0 0 0 0 0.4101 -5.1114 -2.6708 H 0 0 0 0 0 0 3.6483 -8.3319 -1.8615 H 0 0 0 0 0 0 5.5513 -7.3483 0.1544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC01514783 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_S_13_16_5_15 > 3.85462 > 9.70888e-05 > 1 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_S_13_16_5_15 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_S_13_16_5_15 > ZINC01514783-287 $$$$ ZINC01529223 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -1.7684 2.5572 1.3489 C 0 0 0 0 0 0 -2.4809 3.0497 2.4594 C 0 0 0 0 0 0 -2.1989 2.5660 3.7556 C 0 0 0 0 0 0 -1.2102 1.5760 3.9256 C 0 0 0 0 0 0 -0.4975 1.0848 2.8140 C 0 0 0 0 0 0 -0.7693 1.5759 1.5202 C 0 0 0 0 0 0 -0.0021 1.0374 0.3246 C 0 0 0 0 0 0 0.2464 2.0185 -0.6617 O 0 0 0 0 0 0 -2.8657 3.0234 4.8306 N 0 0 0 0 0 0 -3.0564 4.3971 4.9778 N 0 0 0 0 0 0 -2.8710 4.9878 6.1631 C 0 0 0 0 0 0 -2.5374 4.3511 7.1681 O 0 0 0 0 0 0 -3.0818 6.5032 6.2305 C 0 0 0 0 0 0 -3.4798 7.0447 7.6249 C 0 0 0 0 0 0 -2.3569 7.0106 8.6992 C 0 0 1 0 0 0 -1.3828 7.2104 8.2499 H 0 0 0 0 0 0 -2.6065 7.9647 9.8434 C 0 0 0 0 0 0 -3.7659 7.9730 10.3032 O 0 0 0 0 0 0 -1.5407 5.8290 10.0809 H 0 0 0 0 0 0 -3.1758 5.7812 9.9980 H 0 0 0 0 0 0 -1.9875 2.9344 0.3603 H 0 0 0 0 0 0 -3.2486 3.7914 2.3006 H 0 0 0 0 0 0 -0.9836 1.1884 4.9080 H 0 0 0 0 0 0 0.2608 0.3296 2.9594 H 0 0 0 0 0 0 -0.5715 0.2194 -0.1187 H 0 0 0 0 0 0 0.9523 0.6239 0.6537 H 0 0 0 0 0 0 0.7376 1.6243 -1.3667 H 0 0 0 0 0 0 -2.6445 2.5653 5.7078 H 0 0 0 0 0 0 -3.3190 4.9024 4.1424 H 0 0 0 0 0 0 -2.1750 6.9981 5.8808 H 0 0 0 0 0 0 -3.8665 6.7701 5.5211 H 0 0 0 0 0 0 -3.7885 8.0833 7.4898 H 0 0 0 0 0 0 -4.3736 6.5341 7.9882 H 0 0 0 0 0 0 -1.5828 8.4044 10.3961 O 0 5 0 0 0 0 -2.3257 5.7642 9.4511 N 0 3 0 0 0 0 -2.2797 4.9749 8.8192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 20 35 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC01529223 > 15_S_35_17_14_16 > -107.781 > 0.000109517 > 1 > 15_S_35_17_14_16 > 15_S_35_17_14_16 > ZINC01529223-288 $$$$ ZINC01529923 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.5728 7.3769 -0.5548 C 0 0 0 0 0 0 1.4340 5.8956 -0.2620 C 0 0 0 0 0 0 2.4146 4.9876 -0.5160 C 0 0 0 0 0 0 2.2377 3.6207 -0.2134 N 0 0 0 0 0 0 0.9724 3.1746 0.2242 C 0 0 0 0 0 0 0.7081 1.9118 0.4078 N 0 0 0 0 0 0 -0.5511 1.4997 0.8586 C 0 0 0 0 0 0 -0.8272 0.3206 1.0276 O 0 0 0 0 0 0 -1.4940 2.4287 1.1135 N 0 0 0 0 0 0 -2.3795 2.0796 1.4407 H 0 0 0 0 0 0 -1.3961 3.7629 0.9785 C 0 0 0 0 0 0 -2.3339 4.5154 1.2445 O 0 0 0 0 0 0 -0.0582 4.2607 0.4754 C 0 0 0 0 0 0 0.2026 5.4953 0.2696 N 0 0 0 0 0 0 3.3579 2.6668 -0.2268 C 0 0 0 0 0 0 3.4026 1.8202 -1.5182 C 0 0 1 0 0 0 2.8608 2.3383 -2.3127 H 0 0 0 0 0 0 4.8511 1.5420 -1.9924 C 0 0 2 0 0 0 5.4948 2.4065 -1.8228 H 0 0 0 0 0 0 4.9299 1.1567 -3.4856 C 0 0 2 0 0 0 4.2183 0.3614 -3.7155 H 0 0 0 0 0 0 6.3365 0.7395 -3.9483 C 0 0 0 0 0 0 6.3671 0.7236 -5.3725 O 0 0 0 0 0 0 4.6366 2.2763 -4.2895 O 0 0 0 0 0 0 5.2923 0.4700 -1.1907 O 0 0 0 0 0 0 2.7848 0.5630 -1.2467 O 0 0 0 0 0 0 3.7300 5.3982 -1.1732 C 0 0 0 0 0 0 1.5598 7.5558 -1.6301 H 0 0 0 0 0 0 0.7532 7.9436 -0.1109 H 0 0 0 0 0 0 2.5053 7.7673 -0.1465 H 0 0 0 0 0 0 4.2960 3.2042 -0.0952 H 0 0 0 0 0 0 3.3221 2.0194 0.6515 H 0 0 0 0 0 0 7.0894 1.4380 -3.5788 H 0 0 0 0 0 0 6.5896 -0.2450 -3.5508 H 0 0 0 0 0 0 7.1992 0.3656 -5.6494 H 0 0 0 0 0 0 5.0715 2.0494 -5.1109 H 0 0 0 0 0 0 4.4701 0.0083 -1.0170 H 0 0 0 0 0 0 1.9406 0.7308 -0.8390 H 0 0 0 0 0 0 3.5889 6.2478 -1.8408 H 0 0 0 0 0 0 4.4589 5.6857 -0.4154 H 0 0 0 0 0 0 4.1564 4.6117 -1.7947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC01529923 > 16_S_26_18_15_17 > 18_R_25_20_16_19 > 20_S_24_18_22_21 > -8.05103 > 9.36062e-05 > 1 > 16_S_26_18_15_17 > 18_R_25_20_16_19 > 20_S_24_18_22_21 > 16_S_26_18_15_17 > 18_R_25_20_16_19 > 20_S_24_18_22_21 > ZINC01529923-289 $$$$ ZINC01530583 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.1114 -2.7305 -2.7312 C 0 0 0 0 0 0 6.2266 -1.6977 -2.6664 C 0 0 0 0 0 0 6.8395 -1.2874 -1.5268 C 0 0 0 0 0 0 7.7624 -0.2314 -1.5965 N 0 0 0 0 0 0 8.0919 0.7280 -2.6579 C 0 0 2 0 0 0 9.0249 0.4798 -3.1728 H 0 0 0 0 0 0 8.2918 1.7563 -1.5394 C 0 0 2 0 0 0 9.1583 2.4047 -1.6664 H 0 0 0 0 0 0 8.4737 0.4906 -0.6635 C 0 0 0 0 0 0 8.8848 0.2536 0.4509 O 0 0 0 0 0 0 7.0155 2.4297 -1.2558 N 0 0 0 0 0 0 6.6731 2.8185 -0.0209 C 0 0 0 0 0 0 7.5060 3.1592 0.8128 O 0 0 0 0 0 0 5.2131 2.7220 0.4472 C 0 0 1 0 0 0 4.9981 3.6368 1.0013 H 0 0 0 0 0 0 4.2781 2.6088 -0.7231 C 0 0 0 0 0 0 3.5451 3.7426 -1.1516 C 0 0 0 0 0 0 2.6535 3.6819 -2.2406 C 0 0 0 0 0 0 2.4689 2.4709 -2.9302 C 0 0 0 0 0 0 3.1771 1.3296 -2.5228 C 0 0 0 0 0 0 4.0642 1.3996 -1.4330 C 0 0 0 0 0 0 1.6121 2.3924 -3.9864 O 0 0 0 0 0 0 5.4286 0.7205 0.9670 H 0 0 0 0 0 0 5.7772 1.7640 2.1457 H 0 0 0 0 0 0 6.7153 0.7547 -3.8529 S 0 0 0 0 0 0 6.5282 -1.0500 -4.0121 C 0 0 0 0 0 0 6.3330 -1.5924 -0.0758 C 0 0 0 0 0 0 5.9146 -0.5805 0.5472 O 0 0 0 0 0 0 4.1689 -2.2518 -2.9960 H 0 0 0 0 0 0 5.3410 -3.4793 -3.4890 H 0 0 0 0 0 0 4.9646 -3.2617 -1.7919 H 0 0 0 0 0 0 6.2692 2.1503 -1.8826 H 0 0 0 0 0 0 3.6669 4.6906 -0.6465 H 0 0 0 0 0 0 2.1169 4.5707 -2.5399 H 0 0 0 0 0 0 3.0470 0.3945 -3.0505 H 0 0 0 0 0 0 4.5900 0.4946 -1.1697 H 0 0 0 0 0 0 1.2031 3.2095 -4.2250 H 0 0 0 0 0 0 7.4340 -1.4897 -4.4303 H 0 0 0 0 0 0 5.7186 -1.2445 -4.7163 H 0 0 0 0 0 0 5.1075 1.6173 1.4078 N 0 3 0 0 0 0 4.1778 1.4702 1.7512 H 0 0 0 0 0 0 6.2814 -2.7771 0.2915 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 32 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 14 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 40 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 40 41 1 0 0 0 M CHG 2 40 1 42 -1 M END > ZINC01530583 > 5_S_25_4_7_6 > 7_S_11_5_9_8 > 14_R_40_12_16_15 > -126.971 > 0.000197136 > 1 > 5_S_25_4_7_6 > 7_S_11_5_9_8 > 14_R_40_12_16_15 > 5_S_25_4_7_6 > 7_S_11_5_9_8 > 14_R_40_12_16_15 > ZINC01530583-290 $$$$ ZINC01530596 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.5829 1.3820 5.1107 C 0 0 0 0 0 0 4.5944 0.7616 3.7216 C 0 0 0 0 0 0 4.5689 1.4607 2.5582 C 0 0 0 0 0 0 4.4510 0.7573 1.3486 N 0 0 0 0 0 0 4.1255 -0.6415 1.0434 C 0 0 2 0 0 0 5.0094 -1.2287 0.7765 H 0 0 0 0 0 0 3.3840 -0.1046 -0.1859 C 0 0 2 0 0 0 3.5322 -0.6851 -1.0962 H 0 0 0 0 0 0 4.3036 1.1247 0.0292 C 0 0 0 0 0 0 4.6152 2.1037 -0.6123 O 0 0 0 0 0 0 1.9889 0.1966 0.1685 N 0 0 0 0 0 0 1.3214 1.2225 -0.3754 C 0 0 0 0 0 0 1.5487 1.6215 -1.5131 O 0 0 0 0 0 0 0.3284 2.0377 0.4668 C 0 0 1 0 0 0 -0.5425 2.2234 -0.1635 H 0 0 0 0 0 0 -0.0879 1.2802 1.6939 C 0 0 0 0 0 0 0.7277 1.1634 2.8485 C 0 0 0 0 0 0 0.3048 0.4458 3.9821 C 0 0 0 0 0 0 -0.9580 -0.1687 3.9949 C 0 0 0 0 0 0 -1.7921 -0.0602 2.8696 C 0 0 0 0 0 0 -1.3591 0.6573 1.7380 C 0 0 0 0 0 0 1.8436 3.2277 1.2471 H 0 0 0 0 0 0 1.1913 3.7778 -0.1220 H 0 0 0 0 0 0 3.3192 -1.3726 2.5062 S 0 0 0 0 0 0 4.5113 -0.7596 3.7394 C 0 0 0 0 0 0 4.2522 2.9908 2.4358 C 0 0 0 0 0 0 5.0139 3.7945 2.9972 O 0 0 0 0 0 0 5.3772 0.9488 5.7184 H 0 0 0 0 0 0 4.7415 2.4594 5.0999 H 0 0 0 0 0 0 3.6298 1.1890 5.6023 H 0 0 0 0 0 0 1.7488 -0.0655 1.1180 H 0 0 0 0 0 0 1.7107 1.6080 2.8856 H 0 0 0 0 0 0 0.9581 0.3636 4.8403 H 0 0 0 0 0 0 -1.2828 -0.7228 4.8645 H 0 0 0 0 0 0 -2.7645 -0.5326 2.8751 H 0 0 0 0 0 0 -2.0236 0.7155 0.8871 H 0 0 0 0 0 0 4.1928 -1.1106 4.7213 H 0 0 0 0 0 0 5.5004 -1.1779 3.5510 H 0 0 0 0 0 0 0.9277 3.3471 0.7494 N 0 3 0 0 0 0 0.3493 3.9376 1.3156 H 0 0 0 0 0 0 3.1625 3.2477 1.8581 O 0 5 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 25 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 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 39 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC01530596 > 5_S_24_4_7_6 > 7_S_11_5_9_8 > 14_R_39_12_16_15 > -122.768 > 9.81498e-05 > 1 > 5_S_24_4_7_6 > 7_S_11_5_9_8 > 14_R_39_12_16_15 > 5_S_24_4_7_6 > 7_S_11_5_9_8 > 14_R_39_12_16_15 > ZINC01530596-291 $$$$ ZINC01530597 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.2752 -6.3699 -1.0556 C 0 0 0 0 0 0 -2.3889 -5.4063 0.1163 C 0 0 0 0 0 0 -3.1211 -4.2630 0.1140 C 0 0 0 0 0 0 -3.0300 -3.3994 1.2179 N 0 0 0 0 0 0 -2.1088 -3.3461 2.3602 C 0 0 2 0 0 0 -2.5562 -3.7394 3.2781 H 0 0 0 0 0 0 -2.2177 -1.8209 2.2601 C 0 0 2 0 0 0 -2.3036 -1.3061 3.2167 H 0 0 0 0 0 0 -3.5339 -2.1510 1.5102 C 0 0 0 0 0 0 -4.5118 -1.5320 1.1530 O 0 0 0 0 0 0 -1.1894 -1.3112 1.3407 N 0 0 0 0 0 0 -1.4093 -0.2470 0.5620 C 0 0 0 0 0 0 -2.1459 0.6778 0.8891 O 0 0 0 0 0 0 -0.8501 -0.2405 -0.8581 C 0 0 1 0 0 0 -0.4499 0.7652 -0.9959 H 0 0 0 0 0 0 0.2787 -1.2130 -1.2085 C 0 0 0 0 0 0 1.5689 -0.8189 -1.1762 C 0 0 0 0 0 0 2.7624 -1.7111 -1.4742 C 0 0 0 0 0 0 2.3490 -3.1365 -1.7816 C 0 0 0 0 0 0 1.0733 -3.5495 -1.8223 C 0 0 0 0 0 0 -0.1173 -2.6450 -1.5721 C 0 0 0 0 0 0 -0.6184 -4.3089 1.9386 S 0 0 0 0 0 0 -1.4861 -5.7725 1.2878 C 0 0 0 0 0 0 -3.7471 -3.6008 -1.1624 C 0 0 0 0 0 0 -4.5972 -4.2447 -1.7986 O 0 0 0 0 0 0 -2.4559 -7.3902 -0.7178 H 0 0 0 0 0 0 -2.9921 -6.1652 -1.8493 H 0 0 0 0 0 0 -1.2757 -6.3223 -1.4871 H 0 0 0 0 0 0 -0.5818 -2.0414 0.9898 H 0 0 0 0 0 0 1.8170 0.1985 -0.9071 H 0 0 0 0 0 0 3.3193 -1.3063 -2.3200 H 0 0 0 0 0 0 3.4313 -1.7149 -0.6127 H 0 0 0 0 0 0 3.1449 -3.8431 -1.9735 H 0 0 0 0 0 0 0.8501 -4.5842 -2.0457 H 0 0 0 0 0 0 -0.7061 -3.0844 -0.7694 H 0 0 0 0 0 0 -0.7389 -2.6560 -2.4680 H 0 0 0 0 0 0 -1.7572 -0.2555 -2.7415 H 0 0 0 0 0 0 -2.4668 -1.2719 -1.6382 H 0 0 0 0 0 0 -0.7360 -6.4997 0.9757 H 0 0 0 0 0 0 -2.0830 -6.2391 2.0719 H 0 0 0 0 0 0 -1.9965 -0.3423 -1.7724 N 0 3 0 0 0 0 -2.6967 0.3226 -1.4814 H 0 0 0 0 0 0 -3.2355 -2.4941 -1.4790 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 23 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 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 11 1 0 0 0 9 10 2 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 16 1 0 0 0 14 41 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 37 41 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 M CHG 2 41 1 43 -1 M END > ZINC01530597 > 5_S_22_4_7_6 > 7_S_11_5_9_8 > 14_R_41_12_16_15 > -132.403 > 9.82849e-05 > 1 > 5_S_22_4_7_6 > 7_S_11_5_9_8 > 14_R_41_12_16_15 > 5_S_22_4_7_6 > 7_S_11_5_9_8 > 14_R_41_12_16_15 > ZINC01530597-292 $$$$ ZINC01530713 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.3855 0.7715 -0.4793 C 0 0 0 0 0 0 3.8915 1.0491 0.9577 C 0 0 0 0 0 0 5.1444 1.2177 1.8467 C 0 0 0 0 0 0 2.9262 2.2739 1.0525 C 0 0 1 0 0 0 3.3607 3.1035 0.4932 H 0 0 0 0 0 0 1.4709 2.0665 0.5612 C 0 0 0 0 0 0 0.5267 2.6972 1.0372 O 0 0 0 0 0 0 1.3810 1.1693 -0.4238 O 0 0 0 0 0 0 0.1226 0.8013 -0.9812 C 0 0 0 0 0 0 -0.4413 -0.4445 -0.2784 C 0 0 0 0 0 0 -1.3074 -0.0498 0.7798 O 0 0 0 0 0 0 -1.2923 -0.8920 1.8886 C 0 0 0 0 0 0 -0.1810 -0.4597 2.7123 N 0 0 0 0 0 0 -0.0313 0.7498 3.3374 C 0 0 0 0 0 0 1.1412 0.9065 3.8932 N 0 0 0 0 0 0 1.7500 -0.3424 3.7507 C 0 0 0 0 0 0 0.9445 -1.1902 3.0209 C 0 0 0 0 0 0 1.2301 -2.4747 2.6515 N 0 0 0 0 0 0 2.3938 -2.9103 3.0926 C 0 0 0 0 0 0 3.2820 -2.1277 3.8211 N 0 0 0 0 0 0 4.1681 -2.4846 4.1425 H 0 0 0 0 0 0 3.0396 -0.8020 4.1781 C 0 0 0 0 0 0 3.9201 -0.1542 4.7382 O 0 0 0 0 0 0 2.7336 -4.1687 2.8110 N 0 0 0 0 0 0 5.0956 -0.0569 -0.4948 H 0 0 0 0 0 0 3.5893 0.4919 -1.1668 H 0 0 0 0 0 0 4.8949 1.6378 -0.9037 H 0 0 0 0 0 0 3.3614 0.1580 1.2998 H 0 0 0 0 0 0 4.9157 1.3213 2.9059 H 0 0 0 0 0 0 5.7947 0.3444 1.7680 H 0 0 0 0 0 0 5.7378 2.0830 1.5472 H 0 0 0 0 0 0 0.3053 0.5589 -2.0283 H 0 0 0 0 0 0 -0.5954 1.6231 -0.9770 H 0 0 0 0 0 0 -1.0313 -1.0336 -0.9812 H 0 0 0 0 0 0 0.3785 -1.0848 0.0541 H 0 0 0 0 0 0 -2.2136 -0.7534 2.4569 H 0 0 0 0 0 0 -1.2075 -1.9501 1.6263 H 0 0 0 0 0 0 -0.7855 1.5285 3.2869 H 0 0 0 0 0 0 2.0684 -4.7326 2.2989 H 0 0 0 0 0 0 3.5769 -4.6057 3.1517 H 0 0 0 0 0 0 2.2841 1.9957 2.9817 H 0 0 0 0 0 0 3.6486 2.9311 2.8840 H 0 0 0 0 0 0 2.7642 2.7237 2.4498 N 0 3 0 0 0 0 2.1489 3.5243 2.4501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 43 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 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 43 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01530713 > 4_S_43_6_2_5 > -62.9782 > 7.44256e-05 > 1 > 4_S_43_6_2_5 > 4_S_43_6_2_5 > ZINC01530713-293 $$$$ ZINC01532129 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 4.2745 -0.3040 -2.9844 C 0 0 0 0 0 0 3.8094 0.0328 -1.6887 O 0 0 0 0 0 0 2.7353 0.8231 -1.5697 C 0 0 0 0 0 0 2.1110 1.3153 -2.5109 O 0 0 0 0 0 0 2.4009 1.0655 -0.0856 C 0 0 1 0 0 0 2.4591 0.1247 0.4638 H 0 0 0 0 0 0 3.4178 2.0801 0.4790 C 0 0 0 0 0 0 3.1826 2.4419 1.9357 C 0 0 0 0 0 0 2.6762 3.7136 2.2810 C 0 0 0 0 0 0 2.4415 4.0378 3.6311 C 0 0 0 0 0 0 2.7140 3.0947 4.6406 C 0 0 0 0 0 0 3.2230 1.8268 4.2999 C 0 0 0 0 0 0 3.4574 1.5005 2.9501 C 0 0 0 0 0 0 1.0597 1.6332 0.0430 N 0 0 0 0 0 0 -0.0660 0.9174 0.0128 C 0 0 0 0 0 0 -0.0822 -0.3088 -0.0939 O 0 0 0 0 0 0 -1.3830 1.6713 0.1278 C 0 0 1 0 0 0 -1.4084 2.1922 1.0865 H 0 0 0 0 0 0 -1.5383 2.7199 -0.9957 C 0 0 0 0 0 0 -2.9141 3.3619 -0.9428 C 0 0 0 0 0 0 -3.8733 2.5547 -0.9278 O 0 0 0 0 0 0 4.5593 0.5904 -3.5403 H 0 0 0 0 0 0 5.1480 -0.9516 -2.9102 H 0 0 0 0 0 0 3.5049 -0.8328 -3.5484 H 0 0 0 0 0 0 4.4277 1.6734 0.4003 H 0 0 0 0 0 0 3.4217 2.9913 -0.1226 H 0 0 0 0 0 0 2.4658 4.4495 1.5178 H 0 0 0 0 0 0 2.0551 5.0126 3.8934 H 0 0 0 0 0 0 2.5366 3.3461 5.6766 H 0 0 0 0 0 0 3.4359 1.1052 5.0756 H 0 0 0 0 0 0 3.8482 0.5246 2.6993 H 0 0 0 0 0 0 0.9939 2.6393 0.0880 H 0 0 0 0 0 0 -0.7832 3.5027 -0.9127 H 0 0 0 0 0 0 -1.4134 2.2693 -1.9812 H 0 0 0 0 0 0 -3.2882 1.2654 -0.2332 H 0 0 0 0 0 0 -2.2550 -0.0285 -0.5295 H 0 0 0 0 0 0 -2.9593 4.5838 -0.7391 O 0 5 0 0 0 0 -2.4925 0.7008 0.1244 N 0 3 0 0 0 0 -2.6703 0.3334 1.0406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 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 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 35 38 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC01532129 > 5_R_14_3_7_6 > 17_R_38_15_19_18 > -153.016 > 4.7612e-05 > 1 > 5_R_14_3_7_6 > 17_R_38_15_19_18 > 5_R_14_3_7_6 > 17_R_38_15_19_18 > ZINC01532129-294 $$$$ ZINC01532364 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.0215 1.7497 -4.5724 C 0 0 0 0 0 0 -0.3241 2.1071 -3.2453 C 0 0 0 0 0 0 -0.0285 1.2350 -2.1785 C 0 0 0 0 0 0 0.5807 -0.0134 -2.4640 C 0 0 0 0 0 0 0.8838 -0.3716 -3.7927 C 0 0 0 0 0 0 0.5826 0.5107 -4.8476 C 0 0 0 0 0 0 0.8698 0.1788 -6.1371 O 0 0 0 0 0 0 -0.3592 1.6686 -0.9135 O 0 0 0 0 0 0 -0.0852 0.8167 0.1863 C 0 0 0 0 0 0 -0.5645 1.5684 1.4364 C 0 0 1 0 0 0 -1.5706 1.9579 1.2641 H 0 0 0 0 0 0 -0.5380 0.7151 2.7128 C 0 0 0 0 0 0 -0.3196 1.0031 5.1791 C 0 0 0 0 0 0 -0.4580 2.0240 6.3303 C 0 0 0 0 0 0 -0.2378 1.4202 7.6416 N 0 0 0 0 0 0 -1.0692 0.5287 8.1979 C 0 0 0 0 0 0 -2.0421 0.1164 7.5708 O 0 0 0 0 0 0 -0.7957 0.2076 9.4798 N 0 0 0 0 0 0 -1.7277 -0.5991 10.2764 C 0 0 0 0 0 0 -1.1400 -2.0031 10.4898 C 0 0 0 0 0 0 0.1357 -1.8884 11.1092 O 0 0 0 0 0 0 1.0681 -1.1416 10.3399 C 0 0 0 0 0 0 0.5293 0.2825 10.1164 C 0 0 0 0 0 0 0.3204 2.6474 1.6819 O 0 0 0 0 0 0 -0.2533 2.4269 -5.3821 H 0 0 0 0 0 0 -0.7891 3.0620 -3.0497 H 0 0 0 0 0 0 0.8285 -0.7191 -1.6870 H 0 0 0 0 0 0 1.3479 -1.3262 -3.9928 H 0 0 0 0 0 0 1.2719 -0.6687 -6.2503 H 0 0 0 0 0 0 -0.6426 -0.1152 0.0748 H 0 0 0 0 0 0 0.9778 0.5765 0.2532 H 0 0 0 0 0 0 -1.3353 -0.0305 2.7090 H 0 0 0 0 0 0 0.4099 0.1760 2.7699 H 0 0 0 0 0 0 -0.9769 0.1448 5.3249 H 0 0 0 0 0 0 0.7007 0.6164 5.1491 H 0 0 0 0 0 0 0.2550 2.8405 6.2068 H 0 0 0 0 0 0 -1.4532 2.4749 6.3256 H 0 0 0 0 0 0 0.5022 1.7764 8.2281 H 0 0 0 0 0 0 -1.8827 -0.1139 11.2409 H 0 0 0 0 0 0 -2.7164 -0.6754 9.8197 H 0 0 0 0 0 0 -1.0538 -2.5405 9.5440 H 0 0 0 0 0 0 -1.7938 -2.5927 11.1332 H 0 0 0 0 0 0 1.2564 -1.6444 9.3899 H 0 0 0 0 0 0 2.0172 -1.1072 10.8759 H 0 0 0 0 0 0 1.2639 0.8578 9.5543 H 0 0 0 0 0 0 0.4263 0.7873 11.0784 H 0 0 0 0 0 0 0.4743 3.0790 0.8430 H 0 0 0 0 0 0 -0.6588 1.6128 3.8793 N 0 3 0 0 0 0 -1.5935 1.9928 3.9077 H 0 0 0 0 0 0 -0.0226 2.3722 3.6492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01532364 > 10_R_24_9_12_11 > -9.23884 > 3.79803e-05 > 1 > 10_R_24_9_12_11 > 10_R_24_9_12_11 > ZINC01532364-295 $$$$ ZINC01532730 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 4.0285 3.8606 -8.3508 C 0 0 0 0 0 0 5.1651 3.8401 -7.3153 C 0 0 0 0 0 0 6.5064 4.1736 -7.9857 C 0 0 0 0 0 0 4.8981 4.7934 -6.1287 C 0 0 0 0 0 0 3.6633 4.4402 -5.2711 C 0 0 2 0 0 0 2.7468 4.4910 -5.8618 H 0 0 0 0 0 0 3.5546 5.3952 -4.0673 C 0 0 0 0 0 0 4.4011 5.2139 -3.1591 O 0 0 0 0 0 0 3.8310 3.1215 -4.6549 N 0 0 0 0 0 0 2.8037 2.5587 -4.0054 C 0 0 0 0 0 0 1.7046 2.3591 -4.5134 O 0 0 0 0 0 0 2.9990 2.3564 -2.4896 C 0 0 2 0 0 0 2.9477 1.2809 -2.3133 H 0 0 0 0 0 0 1.9068 3.0810 -1.6516 C 0 0 1 0 0 0 0.9386 2.9675 -2.1431 H 0 0 0 0 0 0 1.7888 2.4687 -0.2418 C 0 0 0 0 0 0 0.7776 3.2006 0.6240 C 0 0 0 0 0 0 -0.6028 3.0841 0.3538 C 0 0 0 0 0 0 -1.5374 3.7872 1.1377 C 0 0 0 0 0 0 -1.0973 4.6054 2.1956 C 0 0 0 0 0 0 0.2784 4.7171 2.4733 C 0 0 0 0 0 0 1.2153 4.0155 1.6905 C 0 0 0 0 0 0 4.2764 2.8297 -2.0617 O 0 0 0 0 0 0 4.2541 3.2089 -9.1952 H 0 0 0 0 0 0 3.0900 3.5095 -7.9213 H 0 0 0 0 0 0 3.8623 4.8650 -8.7413 H 0 0 0 0 0 0 5.2444 2.8228 -6.9295 H 0 0 0 0 0 0 7.3298 4.1113 -7.2734 H 0 0 0 0 0 0 6.7255 3.4795 -8.7976 H 0 0 0 0 0 0 6.5032 5.1817 -8.4018 H 0 0 0 0 0 0 4.7841 5.8116 -6.5045 H 0 0 0 0 0 0 5.7802 4.8190 -5.4860 H 0 0 0 0 0 0 4.6846 3.0990 -4.1146 H 0 0 0 0 0 0 2.7621 2.4669 0.2526 H 0 0 0 0 0 0 1.4903 1.4215 -0.3144 H 0 0 0 0 0 0 -0.9577 2.4565 -0.4522 H 0 0 0 0 0 0 -2.5946 3.6970 0.9307 H 0 0 0 0 0 0 -1.8161 5.1418 2.7989 H 0 0 0 0 0 0 0.6132 5.3386 3.2921 H 0 0 0 0 0 0 2.2676 4.1065 1.9225 H 0 0 0 0 0 0 1.5062 5.0031 -0.9543 H 0 0 0 0 0 0 3.1168 4.6918 -1.2488 H 0 0 0 0 0 0 4.4289 3.7044 -2.4646 H 0 0 0 0 0 0 2.4111 5.8047 -3.7808 O 0 5 0 0 0 0 2.1658 4.5345 -1.5495 N 0 3 0 0 0 0 2.1547 4.9961 -2.4838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 45 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 43 1 0 0 0 41 45 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 M CHG 2 44 -1 45 1 M END > ZINC01532730 > 5_R_9_7_4_6 > 12_S_23_10_14_13 > 14_R_45_12_16_15 > -128.972 > 0.000115251 > 1 > 5_R_9_7_4_6 > 12_S_23_10_14_13 > 14_R_45_12_16_15 > 5_R_9_7_4_6 > 12_S_23_10_14_13 > 14_R_45_12_16_15 > ZINC01532730-296 $$$$ ZINC01533558 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.8697 3.5855 -11.9622 C 0 0 0 0 0 0 2.1820 4.8569 -12.2410 N 0 0 0 0 0 0 2.1275 5.7779 -11.2563 C 0 0 0 0 0 0 1.7428 5.3777 -9.9556 C 0 0 0 0 0 0 1.4428 3.9978 -9.8112 C 0 0 0 0 0 0 1.4921 3.0540 -10.7962 N 0 0 0 0 0 0 1.1011 3.8386 -8.4816 N 0 0 0 0 0 0 1.2054 5.1038 -7.9265 C 0 0 0 0 0 0 1.5853 6.0472 -8.7513 N 0 0 0 0 0 0 0.6955 2.5955 -7.8376 C 0 0 0 0 0 0 0.6241 2.7021 -6.3109 C 0 0 0 0 0 0 0.2602 1.4561 -5.7401 O 0 0 0 0 0 0 0.4655 1.4142 -4.3208 C 0 0 0 0 0 0 -0.2541 2.8769 -3.3565 P 0 0 0 0 0 0 -1.7211 2.9169 -3.5348 O 0 0 0 0 0 0 0.0751 2.3157 -1.7926 O 0 0 0 0 0 0 -0.9360 1.6648 -1.0571 C 0 0 0 0 0 0 -0.3579 1.0389 0.2199 C 0 0 0 0 0 0 -1.4399 0.3378 1.0505 C 0 0 0 0 0 0 -0.8775 -0.2421 2.2124 O 0 0 0 0 0 0 2.4419 7.0404 -11.5574 N 0 0 0 0 0 0 1.9307 2.8938 -12.7906 H 0 0 0 0 0 0 0.9952 5.3173 -6.8834 H 0 0 0 0 0 0 1.4047 1.8165 -8.1191 H 0 0 0 0 0 0 -0.2754 2.3027 -8.2377 H 0 0 0 0 0 0 -0.1255 3.4492 -6.0486 H 0 0 0 0 0 0 1.5903 3.0279 -5.9201 H 0 0 0 0 0 0 1.5334 1.3630 -4.1151 H 0 0 0 0 0 0 0.0321 0.4928 -3.9382 H 0 0 0 0 0 0 -1.3992 0.9048 -1.6880 H 0 0 0 0 0 0 -1.7104 2.3962 -0.8216 H 0 0 0 0 0 0 0.4235 0.3280 -0.0500 H 0 0 0 0 0 0 0.1219 1.8164 0.8153 H 0 0 0 0 0 0 -2.2117 1.0522 1.3404 H 0 0 0 0 0 0 -1.9240 -0.4399 0.4580 H 0 0 0 0 0 0 -1.5685 -0.6522 2.7091 H 0 0 0 0 0 0 2.3969 7.7225 -10.8140 H 0 0 0 0 0 0 2.7085 7.2806 -12.4965 H 0 0 0 0 0 0 0.5613 4.0843 -3.6163 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 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 2 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 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 M CHG 1 39 -1 M END > ZINC01533558 > -28.9521 > 7.90585e-05 > 1 > ZINC01533558-297 $$$$ ZINC01535245 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.9261 2.9638 -1.1919 C 0 0 0 0 0 0 1.6943 2.3017 -1.3472 C 0 0 0 0 0 0 1.2610 1.3803 -0.3810 C 0 0 0 0 0 0 2.0641 1.1261 0.7441 C 0 0 0 0 0 0 3.2953 1.7936 0.8947 C 0 0 0 0 0 0 3.7619 2.7222 -0.0750 C 0 0 0 0 0 0 5.0526 3.4675 0.0552 C 0 0 2 0 0 0 5.2981 4.0099 -0.8593 H 0 0 0 0 0 0 6.1632 2.4450 0.3614 C 0 0 0 0 0 0 6.5781 2.4146 1.5197 O 0 0 0 0 0 0 6.6577 1.6452 -0.6055 N 0 0 0 0 0 0 6.2733 1.6297 -2.0285 C 0 0 0 0 0 0 7.0787 0.5146 -2.7176 C 0 0 0 0 0 0 8.1290 0.1162 -1.6991 C 0 0 2 0 0 0 8.3203 -0.9565 -1.6215 H 0 0 0 0 0 0 7.8328 0.7980 -0.3797 C 0 0 1 0 0 0 7.7864 0.1228 0.4765 H 0 0 0 0 0 0 9.1465 1.5616 -0.5940 C 0 0 0 0 0 0 9.7365 2.4439 -0.0095 O 0 0 0 0 0 0 9.3694 0.9088 -1.7751 N 0 0 0 0 0 0 10.6424 0.9517 -2.9045 S 0 0 0 0 0 0 11.7058 0.0560 -2.4371 O 0 0 0 0 0 0 10.0523 0.7627 -4.2357 O 0 0 0 0 0 0 11.3197 2.4724 -2.9208 O 0 0 0 0 0 0 0.0666 0.7497 -0.5489 O 0 0 0 0 0 0 3.2197 3.6634 -1.9626 H 0 0 0 0 0 0 1.0746 2.4974 -2.2123 H 0 0 0 0 0 0 1.7425 0.4191 1.4965 H 0 0 0 0 0 0 3.8807 1.5639 1.7751 H 0 0 0 0 0 0 5.2046 1.4514 -2.1565 H 0 0 0 0 0 0 6.5115 2.5910 -2.4872 H 0 0 0 0 0 0 6.4253 -0.3341 -2.9285 H 0 0 0 0 0 0 7.4971 0.8326 -3.6742 H 0 0 0 0 0 0 12.1678 2.3891 -2.5165 H 0 0 0 0 0 0 4.1227 4.9953 1.0855 H 0 0 0 0 0 0 4.9346 3.8726 2.0098 H 0 0 0 0 0 0 -0.1624 0.1170 0.1160 H 0 0 0 0 0 0 4.9528 4.4296 1.1651 N 0 3 0 0 0 0 5.7910 4.9907 1.1962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 34 1 0 0 0 25 37 1 0 0 0 35 38 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01535245 > 7_R_38_9_6_8 > 14_R_20_16_13_15 > 16_S_11_18_14_17 > -40.5355 > 7.30829e-05 > 1 > 7_R_38_9_6_8 > 14_R_20_16_13_15 > 16_S_11_18_14_17 > 7_R_38_9_6_8 > 14_R_20_16_13_15 > 16_S_11_18_14_17 > ZINC01535245-298 $$$$ ZINC01535926 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -5.1976 1.0342 3.4746 C 0 0 0 0 0 0 -4.2312 0.4014 2.4664 C 0 0 0 0 0 0 -2.9993 1.2815 2.2044 C 0 0 0 0 0 0 -2.0255 0.6487 1.1887 C 0 0 0 0 0 0 -0.0928 2.0147 2.0247 C 0 0 0 0 0 0 1.3990 2.2352 1.7309 C 0 0 2 0 0 0 1.5763 3.0048 0.9806 H 0 0 0 0 0 0 1.9236 0.9037 1.2299 C 0 0 1 0 0 0 1.6157 0.1103 1.9143 H 0 0 0 0 0 0 1.3679 0.6732 -0.1771 C 0 0 2 0 0 0 1.9824 1.2385 -0.8820 H 0 0 0 0 0 0 -0.1247 1.0953 -0.3819 C 0 0 2 0 0 0 -0.6344 0.2273 -0.8010 H 0 0 0 0 0 0 -0.2520 2.1740 -1.4827 C 0 0 0 0 0 0 0.2769 3.4085 -1.0310 O 0 0 0 0 0 0 -0.7485 4.4508 -0.3082 P 0 0 0 0 0 0 -1.0292 5.5530 -1.2779 O 0 0 0 0 0 0 1.5759 -0.7036 -0.4330 O 0 0 0 0 0 0 3.3323 0.9416 1.2164 O 0 0 0 0 0 0 2.1041 2.6197 2.8974 O 0 0 0 0 0 0 -4.7166 1.1930 4.4402 H 0 0 0 0 0 0 -5.5556 2.0015 3.1187 H 0 0 0 0 0 0 -6.0681 0.3980 3.6356 H 0 0 0 0 0 0 -4.7600 0.2276 1.5280 H 0 0 0 0 0 0 -3.9173 -0.5766 2.8328 H 0 0 0 0 0 0 -2.4980 1.4783 3.1516 H 0 0 0 0 0 0 -3.3254 2.2539 1.8269 H 0 0 0 0 0 0 -2.5845 0.4598 0.2708 H 0 0 0 0 0 0 -1.6638 -0.3143 1.5498 H 0 0 0 0 0 0 -0.1774 1.2971 2.8405 H 0 0 0 0 0 0 -0.5602 2.9292 2.3908 H 0 0 0 0 0 0 0.3101 1.8793 -2.3675 H 0 0 0 0 0 0 -1.2798 2.2841 -1.8345 H 0 0 0 0 0 0 2.5004 -0.8388 -0.2564 H 0 0 0 0 0 0 3.5331 1.6049 1.8732 H 0 0 0 0 0 0 1.9004 3.5486 2.9878 H 0 0 0 0 0 0 -0.8692 1.5134 0.8522 N 0 3 1 0 0 0 -1.3342 2.4043 0.5092 H 0 0 0 0 0 0 -1.9397 3.5774 0.0390 O 0 5 0 0 0 0 0.0023 4.8159 0.9444 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 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 28 1 0 0 0 4 29 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 3 37 1 39 -1 40 -1 M END > ZINC01535926 > 6_R_20_8_5_7 > 8_S_19_10_6_9 > 10_S_18_8_12_11 > 12_S_37_10_14_13 > 37_S_12_5_4_38 > -196.05 > 9.33836e-05 > 1 > 6_R_20_8_5_7 > 8_S_19_10_6_9 > 10_S_18_8_12_11 > 12_S_37_10_14_13 > 37_S_12_5_4_38 > 6_R_20_8_5_7 > 8_S_19_10_6_9 > 10_S_18_8_12_11 > 12_S_37_10_14_13 > 37_S_12_5_4_38 > ZINC01535926-299 $$$$ ZINC01536384 3D Structure written by MMmdl. 41 40 0 0 1 0 999 V2000 -7.0201 3.9495 -0.8857 C 0 0 0 0 0 0 -5.7502 3.1725 -0.5193 C 0 0 0 0 0 0 -5.2994 2.2176 -1.6376 C 0 0 0 0 0 0 -4.0457 1.4023 -1.2602 C 0 0 1 0 0 0 -4.1964 0.8239 -0.3457 H 0 0 0 0 0 0 -3.6295 0.4965 -2.4320 C 0 0 0 0 0 0 -3.2813 1.1207 -3.4568 O 0 0 0 0 0 0 -2.8752 2.2672 -1.2154 N 0 0 0 0 0 0 -1.8036 1.9029 -0.5023 C 0 0 0 0 0 0 -1.8340 1.6904 0.7059 O 0 0 0 0 0 0 -0.5491 1.5078 -1.2859 C 0 0 2 0 0 0 0.2960 1.6732 -0.6161 H 0 0 0 0 0 0 -0.3071 2.3127 -2.5933 C 0 0 0 0 0 0 1.1022 2.3867 -2.9964 N 0 0 0 0 0 0 1.9048 1.3514 -3.2671 C 0 0 0 0 0 0 1.5520 0.1855 -3.0863 O 0 0 0 0 0 0 3.1965 1.7790 -3.7566 C 0 0 0 0 0 0 4.1109 0.8690 -4.1427 C 0 0 0 0 0 0 5.4019 1.3122 -4.6239 C 0 0 0 0 0 0 5.7966 2.4707 -4.6709 O 0 0 0 0 0 0 6.1705 0.3121 -5.0300 N 0 0 0 0 0 0 -7.8539 3.2739 -1.0790 H 0 0 0 0 0 0 -7.3148 4.6175 -0.0760 H 0 0 0 0 0 0 -6.8668 4.5565 -1.7785 H 0 0 0 0 0 0 -5.9244 2.6053 0.3959 H 0 0 0 0 0 0 -4.9498 3.8781 -0.2933 H 0 0 0 0 0 0 -5.1269 2.7797 -2.5574 H 0 0 0 0 0 0 -6.1113 1.5238 -1.8610 H 0 0 0 0 0 0 -2.6959 2.4127 -2.2083 H 0 0 0 0 0 0 -0.8908 1.9092 -3.4225 H 0 0 0 0 0 0 -0.6452 3.3420 -2.4623 H 0 0 0 0 0 0 1.4707 3.3078 -3.1876 H 0 0 0 0 0 0 3.4370 2.8325 -3.8149 H 0 0 0 0 0 0 3.8780 -0.1858 -4.0911 H 0 0 0 0 0 0 5.8478 -0.6405 -5.0021 H 0 0 0 0 0 0 7.0857 0.5457 -5.3818 H 0 0 0 0 0 0 -1.5875 -0.1494 -1.9361 H 0 0 0 0 0 0 0.0775 -0.2174 -2.1974 H 0 0 0 0 0 0 -3.0773 -0.5699 -2.0876 O 0 5 0 0 0 0 -0.6461 0.0640 -1.5437 N 0 3 0 0 0 0 -0.6089 -0.4417 -0.6773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 40 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC01536384 > 4_S_8_6_3_5 > 11_S_40_9_13_12 > -195.864 > 6.89415e-05 > 1 > 4_S_8_6_3_5 > 11_S_40_9_13_12 > 4_S_8_6_3_5 > 11_S_40_9_13_12 > ZINC01536384-300 $$$$ ZINC01536832 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -5.1459 -3.7279 2.1097 C 0 0 0 0 0 0 -4.2571 -2.5058 2.2857 C 0 0 0 0 0 0 -3.7397 -2.2444 3.3689 O 0 0 0 0 0 0 -4.0505 -1.4876 0.8086 S 0 0 0 0 0 0 -2.8394 -0.2889 1.4561 C 0 0 0 0 0 0 -2.4945 0.8035 0.4230 C 0 0 1 0 0 0 -2.2907 0.3008 -0.5240 H 0 0 0 0 0 0 -3.6662 1.7953 0.2250 C 0 0 0 0 0 0 -3.6315 2.4934 -1.1236 C 0 0 0 0 0 0 -2.9326 3.7092 -1.2741 C 0 0 0 0 0 0 -2.8894 4.3495 -2.5276 C 0 0 0 0 0 0 -3.5463 3.7775 -3.6343 C 0 0 0 0 0 0 -4.2441 2.5628 -3.4874 C 0 0 0 0 0 0 -4.2859 1.9210 -2.2343 C 0 0 0 0 0 0 -1.2225 1.5363 0.8685 C 0 0 0 0 0 0 -1.2185 2.1987 1.9067 O 0 0 0 0 0 0 -0.1486 1.4097 0.0957 N 0 0 0 0 0 0 1.2021 1.8081 0.4336 C 0 0 0 0 0 0 2.2511 0.5741 -0.3565 S 0 0 0 0 0 0 2.2404 -0.5265 0.6135 O 0 0 0 0 0 0 1.4903 0.2970 -1.5863 O 0 0 0 0 0 0 -6.1495 -3.4239 1.8143 H 0 0 0 0 0 0 -4.7359 -4.3809 1.3397 H 0 0 0 0 0 0 -5.2121 -4.2898 3.0413 H 0 0 0 0 0 0 -1.9398 -0.8390 1.7407 H 0 0 0 0 0 0 -3.2253 0.1691 2.3681 H 0 0 0 0 0 0 -4.6208 1.2764 0.3056 H 0 0 0 0 0 0 -3.6806 2.5435 1.0194 H 0 0 0 0 0 0 -2.4133 4.1438 -0.4309 H 0 0 0 0 0 0 -2.3415 5.2735 -2.6396 H 0 0 0 0 0 0 -3.5048 4.2649 -4.5971 H 0 0 0 0 0 0 -4.7391 2.1177 -4.3377 H 0 0 0 0 0 0 -4.8119 0.9831 -2.1296 H 0 0 0 0 0 0 -0.1282 0.7959 -0.7214 H 0 0 0 0 0 0 1.4515 2.7650 -0.0127 H 0 0 0 0 0 0 1.4294 1.8101 1.4968 H 0 0 0 0 0 0 3.5303 1.2705 -0.5299 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC01536832 > 6_S_5_15_8_7 > -82.6212 > 0.000148791 > 1 > 6_S_5_15_8_7 > 6_S_5_15_8_7 > ZINC01536832-301 $$$$ ZINC01537412 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.7759 2.9837 9.0914 C 0 0 0 0 0 0 -2.7767 1.8784 8.7200 C 0 0 0 0 0 0 -2.7527 0.7763 9.7931 C 0 0 0 0 0 0 -2.0707 0.4774 6.7550 C 0 0 0 0 0 0 -2.3642 0.4191 5.2510 C 0 0 2 0 0 0 -3.2462 -0.1964 5.0584 H 0 0 0 0 0 0 -1.1941 -0.0778 4.3910 C 0 0 0 0 0 0 -1.7335 -0.0792 3.0860 O 0 0 0 0 0 0 -0.7260 -0.1916 2.0842 N 0 0 0 0 0 0 -0.6563 1.0110 1.3966 C 0 0 0 0 0 0 -1.4603 2.0639 1.3912 C 0 0 0 0 0 0 -1.1472 2.9997 0.2943 C 0 0 2 0 0 0 -0.6044 3.8507 0.7090 H 0 0 0 0 0 0 -2.5411 3.3750 -0.1744 C 0 0 1 0 0 0 -2.8511 2.6890 -0.9651 H 0 0 0 0 0 0 -3.3914 3.1699 1.1093 C 0 0 0 0 0 0 -2.7020 2.2196 1.9261 O 0 0 0 0 0 0 -2.5317 4.7336 -0.5978 O 0 0 0 0 0 0 -3.7326 5.1952 -1.2110 N 0 3 0 0 0 0 -4.6364 4.3966 -1.3201 O 0 0 0 0 0 0 -3.6915 6.3576 -1.5348 O 0 5 0 0 0 0 -0.3066 2.2173 -0.5653 O 0 0 0 0 0 0 0.3169 1.2112 0.2610 C 0 0 0 0 0 0 -2.6376 1.7530 4.8582 O 0 0 0 0 0 0 -4.7966 2.6053 9.1675 H 0 0 0 0 0 0 -3.5248 3.4289 10.0559 H 0 0 0 0 0 0 -3.7735 3.7932 8.3594 H 0 0 0 0 0 0 -1.7867 2.3371 8.6702 H 0 0 0 0 0 0 -2.5208 1.1963 10.7736 H 0 0 0 0 0 0 -3.7155 0.2705 9.8812 H 0 0 0 0 0 0 -1.9932 0.0201 9.5910 H 0 0 0 0 0 0 -2.0567 -0.5208 7.1952 H 0 0 0 0 0 0 -1.0861 0.9205 6.9161 H 0 0 0 0 0 0 -0.8819 -1.0851 4.6732 H 0 0 0 0 0 0 -0.3330 0.5896 4.4738 H 0 0 0 0 0 0 0.1179 -0.6355 2.4229 H 0 0 0 0 0 0 -4.3999 2.8259 0.8783 H 0 0 0 0 0 0 -3.4761 4.1028 1.6679 H 0 0 0 0 0 0 0.4965 0.2933 -0.3000 H 0 0 0 0 0 0 1.2671 1.5829 0.6472 H 0 0 0 0 0 0 -2.6262 1.7572 3.8955 H 0 0 0 0 0 0 -3.1017 1.3282 7.3851 N 0 3 0 0 0 0 -3.1717 2.0825 6.7029 H 0 0 0 0 0 0 -3.9914 0.8529 7.3876 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 42 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 24 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 23 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 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 37 1 0 0 0 16 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 3 19 1 21 -1 42 1 M END > ZINC01537412 > 5_R_24_7_4_6 > 12_S_22_11_14_13 > 14_R_18_12_16_15 > 34.3663 > 8.39716e-05 > 1 > 5_R_24_7_4_6 > 12_S_22_11_14_13 > 14_R_18_12_16_15 > 5_R_24_7_4_6 > 12_S_22_11_14_13 > 14_R_18_12_16_15 > ZINC01537412-302 $$$$ ZINC01538206 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.0346 -0.6672 -1.2901 C 0 0 0 0 0 0 -0.2096 0.0996 0.0314 C 0 0 2 0 0 0 -1.2350 -0.0143 0.3879 H 0 0 0 0 0 0 0.0364 1.5644 -0.1594 C 0 0 0 0 0 0 -0.8999 2.4114 -0.6531 N 0 0 0 0 0 0 -0.2282 3.5643 -0.6623 C 0 0 0 0 0 0 1.0340 3.4575 -0.1799 O 0 0 0 0 0 0 1.2070 2.1057 0.1530 N 0 0 0 0 0 0 0.2976 -1.5920 1.8252 C 0 0 0 0 0 0 1.5434 -2.2102 2.4729 C 0 0 1 0 0 0 1.8913 -1.5702 3.2877 H 0 0 0 0 0 0 1.3049 -3.6301 3.0202 C 0 0 0 0 0 0 2.7048 -4.1406 4.1069 P 0 0 2 0 0 0 4.0047 -3.7845 3.4787 O 0 0 0 0 0 0 2.4219 -5.9312 4.4888 C 0 0 0 0 0 0 3.3182 -6.5085 5.6055 C 0 0 0 0 0 0 4.8296 -6.4393 5.2876 C 0 0 0 0 0 0 5.6793 -7.0386 6.4201 C 0 0 0 0 0 0 5.2550 -8.4794 6.7381 C 0 0 0 0 0 0 3.7583 -8.5500 7.0722 C 0 0 0 0 0 0 2.9081 -7.9596 5.9363 C 0 0 0 0 0 0 2.3800 -3.3802 5.4933 O 0 0 0 0 0 0 2.5342 -2.2132 1.4528 O 0 0 0 0 0 0 -0.2342 -1.7330 -1.1792 H 0 0 0 0 0 0 -0.7242 -0.2870 -2.0461 H 0 0 0 0 0 0 0.9743 -0.5530 -1.6900 H 0 0 0 0 0 0 -0.6279 4.5113 -0.9982 H 0 0 0 0 0 0 -0.4570 -1.3343 2.5704 H 0 0 0 0 0 0 -0.1524 -2.3173 1.1447 H 0 0 0 0 0 0 0.3984 -3.6652 3.6252 H 0 0 0 0 0 0 1.1875 -4.3573 2.2160 H 0 0 0 0 0 0 1.3722 -6.0471 4.7589 H 0 0 0 0 0 0 2.5708 -6.4942 3.5670 H 0 0 0 0 0 0 3.1442 -5.9099 6.5009 H 0 0 0 0 0 0 5.0377 -6.9730 4.3588 H 0 0 0 0 0 0 5.1517 -5.4110 5.1257 H 0 0 0 0 0 0 5.5857 -6.4239 7.3164 H 0 0 0 0 0 0 6.7344 -7.0168 6.1436 H 0 0 0 0 0 0 5.8422 -8.8657 7.5725 H 0 0 0 0 0 0 5.4732 -9.1241 5.8854 H 0 0 0 0 0 0 3.5631 -8.0097 7.9996 H 0 0 0 0 0 0 3.4686 -9.5858 7.2544 H 0 0 0 0 0 0 1.8553 -8.0007 6.2191 H 0 0 0 0 0 0 3.0115 -8.5858 5.0485 H 0 0 0 0 0 0 3.0715 -3.5020 6.1281 H 0 0 0 0 0 0 3.3323 -2.6174 1.8100 H 0 0 0 0 0 0 0.7177 -0.3994 1.0654 N 0 3 0 0 0 0 0.9351 0.3727 1.6807 H 0 0 0 0 0 0 1.5993 -0.6639 0.6340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 47 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 47 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 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC01538206 > 2_R_47_4_1_3 > 10_S_23_12_9_11 > 13_S_22_14_12_15 > -31.1857 > 4.61532e-05 > 1 > 2_R_47_4_1_3 > 10_S_23_12_9_11 > 13_S_22_14_12_15 > 2_R_47_4_1_3 > 10_S_23_12_9_11 > 13_S_22_14_12_15 > ZINC01538206-303 $$$$ ZINC01538207 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.3532 0.8114 0.5411 C 0 0 0 0 0 0 -0.7226 1.3305 1.5102 C 0 0 2 0 0 0 -0.6055 0.8694 2.4924 H 0 0 0 0 0 0 -2.1097 1.0539 1.0244 C 0 0 0 0 0 0 -2.9700 0.1821 1.5265 N 0 0 0 0 0 0 -4.0456 0.3563 0.7032 C 0 0 0 0 0 0 -3.9003 1.3057 -0.2143 N 0 0 0 0 0 0 -2.5931 1.7666 -0.0182 O 0 0 0 0 0 0 0.3571 3.4177 2.4160 C 0 0 0 0 0 0 0.4061 4.9116 2.0693 C 0 0 1 0 0 0 -0.4505 5.4226 2.5161 H 0 0 0 0 0 0 1.6998 5.6050 2.5364 C 0 0 0 0 0 0 1.5156 7.4370 2.4329 P 0 0 2 0 0 0 0.8739 7.8195 1.1473 O 0 0 0 0 0 0 3.1978 8.1356 2.7709 C 0 0 0 0 0 0 3.2340 9.6610 3.0071 C 0 0 0 0 0 0 2.7316 10.4887 1.8018 C 0 0 0 0 0 0 2.8006 11.9995 2.0781 C 0 0 0 0 0 0 4.2169 12.4320 2.4835 C 0 0 0 0 0 0 4.7129 11.6249 3.6915 C 0 0 0 0 0 0 4.6529 10.1150 3.4122 C 0 0 0 0 0 0 0.6629 7.7877 3.7580 O 0 0 0 0 0 0 0.2730 4.9706 0.6547 O 0 0 0 0 0 0 0.2554 -0.2675 0.4078 H 0 0 0 0 0 0 1.3635 0.9975 0.9046 H 0 0 0 0 0 0 0.2608 1.2662 -0.4467 H 0 0 0 0 0 0 -4.9639 -0.2062 0.8008 H 0 0 0 0 0 0 0.2157 3.2589 3.4866 H 0 0 0 0 0 0 1.3075 2.9567 2.1431 H 0 0 0 0 0 0 1.9168 5.3614 3.5769 H 0 0 0 0 0 0 2.5607 5.2940 1.9433 H 0 0 0 0 0 0 3.6001 7.6162 3.6407 H 0 0 0 0 0 0 3.8396 7.8766 1.9284 H 0 0 0 0 0 0 2.5727 9.8733 3.8484 H 0 0 0 0 0 0 3.3278 10.2558 0.9180 H 0 0 0 0 0 0 1.7027 10.2337 1.5498 H 0 0 0 0 0 0 2.0978 12.2622 2.8699 H 0 0 0 0 0 0 2.4845 12.5534 1.1930 H 0 0 0 0 0 0 4.2292 13.4977 2.7162 H 0 0 0 0 0 0 4.8987 12.2939 1.6429 H 0 0 0 0 0 0 4.1067 11.8637 4.5666 H 0 0 0 0 0 0 5.7345 11.9178 3.9376 H 0 0 0 0 0 0 4.9850 9.5737 4.2991 H 0 0 0 0 0 0 5.3616 9.8687 2.6197 H 0 0 0 0 0 0 0.4389 8.7067 3.7955 H 0 0 0 0 0 0 0.3248 5.8945 0.3856 H 0 0 0 0 0 0 -0.7377 2.8017 1.6408 N 0 3 0 0 0 0 -1.6305 3.0860 2.0175 H 0 0 0 0 0 0 -0.6704 3.2322 0.7207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 47 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 47 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 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 M CHG 1 47 1 M END > ZINC01538207 > 2_R_47_4_1_3 > 10_S_23_12_9_11 > 13_S_22_14_12_15 > -25.1131 > 4.2334e-05 > 1 > 2_R_47_4_1_3 > 10_S_23_12_9_11 > 13_S_22_14_12_15 > 2_R_47_4_1_3 > 10_S_23_12_9_11 > 13_S_22_14_12_15 > ZINC01538207-304 $$$$ ZINC01538208 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.6165 4.1562 -1.9884 C 0 0 0 0 0 0 -1.7172 4.4069 -0.4777 C 0 0 2 0 0 0 -1.4221 5.4312 -0.2429 H 0 0 0 0 0 0 -0.8912 3.4293 0.3083 C 0 0 0 0 0 0 0.4045 3.6062 0.5700 N 0 0 0 0 0 0 1.0089 4.3736 0.2990 H 0 0 0 0 0 0 0.8560 2.5464 1.2725 N 0 0 0 0 0 0 -0.2200 1.7689 1.3686 C 0 0 0 0 0 0 -1.3562 2.2775 0.7921 N 0 0 0 0 0 0 -3.5252 4.8515 1.2115 C 0 0 0 0 0 0 -5.0365 4.6402 1.3584 C 0 0 1 0 0 0 -5.2363 3.6073 1.6546 H 0 0 0 0 0 0 -5.6877 5.5876 2.3832 C 0 0 0 0 0 0 -7.4035 5.0320 2.7684 P 0 0 2 0 0 0 -8.1240 4.6705 1.5185 O 0 0 0 0 0 0 -8.1486 6.3747 3.8048 C 0 0 0 0 0 0 -9.4902 6.0106 4.4764 C 0 0 0 0 0 0 -10.6133 5.6619 3.4728 C 0 0 0 0 0 0 -11.9317 5.3216 4.1868 C 0 0 0 0 0 0 -12.3715 6.4553 5.1241 C 0 0 0 0 0 0 -11.2658 6.7924 6.1343 C 0 0 0 0 0 0 -9.9504 7.1418 5.4208 C 0 0 0 0 0 0 -7.1660 3.8154 3.8022 O 0 0 0 0 0 0 -5.5712 4.8459 0.0562 O 0 0 0 0 0 0 -0.5933 4.2982 -2.3395 H 0 0 0 0 0 0 -1.9072 3.1370 -2.2496 H 0 0 0 0 0 0 -2.2508 4.8414 -2.5523 H 0 0 0 0 0 0 -0.1900 0.8155 1.8780 H 0 0 0 0 0 0 -2.9878 4.5225 2.1031 H 0 0 0 0 0 0 -3.3190 5.9148 1.0756 H 0 0 0 0 0 0 -5.1302 5.5864 3.3203 H 0 0 0 0 0 0 -5.7136 6.6161 2.0212 H 0 0 0 0 0 0 -7.4158 6.6471 4.5644 H 0 0 0 0 0 0 -8.2790 7.2508 3.1688 H 0 0 0 0 0 0 -9.3141 5.1263 5.0907 H 0 0 0 0 0 0 -10.7765 6.5001 2.7934 H 0 0 0 0 0 0 -10.3341 4.8142 2.8477 H 0 0 0 0 0 0 -11.8144 4.3999 4.7583 H 0 0 0 0 0 0 -12.7129 5.1271 3.4505 H 0 0 0 0 0 0 -13.2839 6.1714 5.6504 H 0 0 0 0 0 0 -12.6187 7.3421 4.5385 H 0 0 0 0 0 0 -11.1097 5.9456 6.8041 H 0 0 0 0 0 0 -11.5812 7.6262 6.7632 H 0 0 0 0 0 0 -9.1822 7.3477 6.1675 H 0 0 0 0 0 0 -10.0836 8.0658 4.8555 H 0 0 0 0 0 0 -7.9776 3.3822 4.0247 H 0 0 0 0 0 0 -6.5285 4.7509 0.1081 H 0 0 0 0 0 0 -3.0747 4.1072 0.0195 N 0 3 0 0 0 0 -3.0511 3.1159 0.2445 H 0 0 0 0 0 0 -3.7980 4.2841 -0.6700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 48 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 1 0 0 0 17 18 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 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC01538208 > 2_R_48_4_1_3 > 11_S_24_13_10_12 > 14_S_23_15_13_16 > -24.4433 > 8.7228e-05 > 1 > 2_R_48_4_1_3 > 11_S_24_13_10_12 > 14_S_23_15_13_16 > 2_R_48_4_1_3 > 11_S_24_13_10_12 > 14_S_23_15_13_16 > ZINC01538208-305 $$$$ ZINC01538209 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -1.9041 1.4384 1.8576 C 0 0 0 0 0 0 -2.5506 1.1735 0.4899 C 0 0 2 0 0 0 -2.9279 0.1494 0.4823 H 0 0 0 0 0 0 -1.5999 1.4259 -0.6207 C 0 0 0 0 0 0 -0.5324 1.1560 -2.3955 N 0 0 0 0 0 0 -0.6185 2.4692 -2.1487 N 0 0 0 0 0 0 -1.3061 2.6719 -1.0229 N 0 0 0 0 0 0 -4.5495 1.7022 -0.8844 C 0 0 0 0 0 0 -5.6522 2.7530 -1.0256 C 0 0 1 0 0 0 -5.2118 3.6987 -1.3514 H 0 0 0 0 0 0 -6.7369 2.3361 -2.0342 C 0 0 0 0 0 0 -7.8124 3.7658 -2.4781 P 0 0 2 0 0 0 -8.2639 4.5010 -1.2659 O 0 0 0 0 0 0 -9.1447 3.0616 -3.5565 C 0 0 0 0 0 0 -10.0191 4.1075 -4.2815 C 0 0 0 0 0 0 -10.8006 5.0357 -3.3237 C 0 0 0 0 0 0 -11.6683 6.0475 -4.0900 C 0 0 0 0 0 0 -12.6223 5.3438 -5.0657 C 0 0 0 0 0 0 -11.8475 4.4362 -6.0315 C 0 0 0 0 0 0 -10.9876 3.4181 -5.2664 C 0 0 0 0 0 0 -6.8967 4.6192 -3.4966 O 0 0 0 0 0 0 -6.1985 2.9272 0.2762 O 0 0 0 0 0 0 -2.6038 1.2715 2.6761 H 0 0 0 0 0 0 -1.0544 0.7702 2.0061 H 0 0 0 0 0 0 -1.5248 2.4587 1.9308 H 0 0 0 0 0 0 -3.9964 1.6016 -1.8216 H 0 0 0 0 0 0 -4.9821 0.7263 -0.6586 H 0 0 0 0 0 0 -6.2796 1.9810 -2.9585 H 0 0 0 0 0 0 -7.3526 1.5243 -1.6461 H 0 0 0 0 0 0 -8.6606 2.4128 -4.2867 H 0 0 0 0 0 0 -9.7696 2.4199 -2.9350 H 0 0 0 0 0 0 -9.3474 4.7342 -4.8701 H 0 0 0 0 0 0 -11.4345 4.4393 -2.6656 H 0 0 0 0 0 0 -10.1229 5.5882 -2.6736 H 0 0 0 0 0 0 -11.0276 6.7386 -4.6394 H 0 0 0 0 0 0 -12.2394 6.6540 -3.3858 H 0 0 0 0 0 0 -13.1945 6.0839 -5.6268 H 0 0 0 0 0 0 -13.3490 4.7521 -4.5070 H 0 0 0 0 0 0 -11.2118 5.0442 -6.6768 H 0 0 0 0 0 0 -12.5438 3.9150 -6.6898 H 0 0 0 0 0 0 -10.4298 2.8111 -5.9809 H 0 0 0 0 0 0 -11.6398 2.7312 -4.7245 H 0 0 0 0 0 0 -7.2550 5.4789 -3.6570 H 0 0 0 0 0 0 -6.9110 3.5672 0.2167 H 0 0 0 0 0 0 -1.1657 0.4687 -1.4381 N 0 5 0 0 0 0 -3.6501 2.1051 0.2132 N 0 3 0 0 0 0 -3.1345 2.9160 -0.1190 H 0 0 0 0 0 0 -4.2161 2.3329 1.0152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 4 7 2 0 0 0 4 45 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 2 45 -1 46 1 M END > ZINC01538209 > 2_R_46_4_1_3 > 9_S_22_11_8_10 > 12_S_21_13_11_14 > -103.949 > 9.44838e-05 > 1 > 2_R_46_4_1_3 > 9_S_22_11_8_10 > 12_S_21_13_11_14 > 2_R_46_4_1_3 > 9_S_22_11_8_10 > 12_S_21_13_11_14 > ZINC01538209-306 $$$$ ZINC01538739 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.7303 3.1587 2.3260 C 0 0 0 0 0 0 -4.2948 3.4756 1.9004 C 0 0 2 0 0 0 -4.2199 4.5555 1.8275 H 0 0 0 0 0 0 -3.9805 2.8637 0.5223 C 0 0 0 0 0 0 -2.6440 3.1374 0.0143 N 0 0 0 0 0 0 -1.8656 4.2594 0.2237 C 0 0 0 0 0 0 -0.7211 4.2580 -0.4148 N 0 0 0 0 0 0 -0.6972 3.0408 -1.0834 C 0 0 0 0 0 0 -1.9112 2.3388 -0.8431 C 0 0 0 0 0 0 -2.2654 1.1287 -1.3709 N 0 0 0 0 0 0 -1.3021 0.6509 -2.1430 C 0 0 0 0 0 0 -0.1195 1.1725 -2.4482 N 0 0 0 0 0 0 0.2370 2.3821 -1.9383 C 0 0 0 0 0 0 1.4585 2.8768 -2.2830 N 0 0 0 0 0 0 2.3209 2.2128 -3.2567 C 0 0 0 0 0 0 2.0251 4.0701 -1.6629 C 0 0 0 0 0 0 -1.5600 -0.5674 -2.6938 N 0 0 0 0 0 0 -3.4638 2.8921 2.8975 O 0 0 0 0 0 0 -2.4714 3.7356 3.5130 C 0 0 0 0 0 0 -2.9898 5.4307 4.0569 P 0 0 0 0 0 0 -4.4206 5.3353 4.5430 O 0 0 0 0 0 0 -6.4513 3.5707 1.6223 H 0 0 0 0 0 0 -5.8912 2.0853 2.4105 H 0 0 0 0 0 0 -5.9308 3.6035 3.3019 H 0 0 0 0 0 0 -4.6923 3.2334 -0.2146 H 0 0 0 0 0 0 -4.1093 1.7827 0.5751 H 0 0 0 0 0 0 -2.1695 5.0824 0.8629 H 0 0 0 0 0 0 1.7520 1.9504 -4.1495 H 0 0 0 0 0 0 3.1535 2.8418 -3.5706 H 0 0 0 0 0 0 2.7243 1.2942 -2.8299 H 0 0 0 0 0 0 1.9673 3.9955 -0.5756 H 0 0 0 0 0 0 3.0714 4.2245 -1.9239 H 0 0 0 0 0 0 1.4646 4.9554 -1.9659 H 0 0 0 0 0 0 -0.7565 -1.0867 -3.0029 H 0 0 0 0 0 0 -2.3084 -1.0793 -2.2543 H 0 0 0 0 0 0 -2.1334 3.2107 4.4030 H 0 0 0 0 0 0 -1.5954 3.8183 2.8772 H 0 0 0 0 0 0 -2.0180 5.8291 5.1459 O 0 5 0 0 0 0 -2.8552 6.2967 2.8175 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 9 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 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 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M CHG 2 38 -1 39 -1 M END > ZINC01538739 > 2_R_18_4_1_3 > -51.07 > 6.14285e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC01538739-307 $$$$ ZINC01539731 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0003 0.9180 -0.0369 C 0 0 0 0 0 0 -0.5760 1.5432 1.2499 C 0 0 0 0 0 0 -0.4544 3.0799 1.1773 C 0 0 0 0 0 0 -1.2460 3.5967 -0.0425 C 0 0 0 0 0 0 -0.6717 2.9758 -1.3320 C 0 0 0 0 0 0 -0.7938 1.4407 -1.2514 C 0 0 0 0 0 0 -2.2788 1.0502 -1.1022 C 0 0 0 0 0 0 -2.8851 1.6648 0.1889 C 0 0 0 0 0 0 -2.0615 1.1490 1.4004 C 0 0 0 0 0 0 -2.7333 3.2082 0.1044 C 0 0 0 0 0 0 -4.3728 1.2380 0.2815 C 0 0 0 0 0 0 -5.1539 1.7534 1.5057 C 0 0 0 0 0 0 -6.5330 1.2824 1.4696 N 0 0 0 0 0 0 -7.4482 1.5912 2.3958 C 0 0 0 0 0 0 -7.1899 2.2865 3.3774 O 0 0 0 0 0 0 -8.8584 1.0185 2.2278 C 0 0 2 0 0 0 -8.7745 -0.0694 2.2234 H 0 0 0 0 0 0 -9.5256 1.4837 0.8972 C 0 0 0 0 0 0 -10.8781 0.8052 0.5453 C 0 0 0 0 0 0 -11.8527 0.9043 1.7036 C 0 0 0 0 0 0 -12.1005 2.0765 2.0379 O 0 0 0 0 0 0 -0.0552 -0.1703 0.0126 H 0 0 0 0 0 0 1.0567 1.1674 -0.1393 H 0 0 0 0 0 0 -0.0154 1.1769 2.1108 H 0 0 0 0 0 0 -0.8317 3.5342 2.0944 H 0 0 0 0 0 0 0.5936 3.3730 1.0995 H 0 0 0 0 0 0 -1.1594 4.6827 -0.0956 H 0 0 0 0 0 0 0.3718 3.2666 -1.4605 H 0 0 0 0 0 0 -1.2052 3.3538 -2.2052 H 0 0 0 0 0 0 -0.3919 0.9978 -2.1637 H 0 0 0 0 0 0 -2.8336 1.3857 -1.9798 H 0 0 0 0 0 0 -2.3696 -0.0369 -1.0848 H 0 0 0 0 0 0 -2.4406 1.5638 2.3342 H 0 0 0 0 0 0 -2.1505 0.0653 1.4878 H 0 0 0 0 0 0 -3.3042 3.6017 -0.7378 H 0 0 0 0 0 0 -3.1340 3.6889 0.9968 H 0 0 0 0 0 0 -4.8855 1.5687 -0.6232 H 0 0 0 0 0 0 -4.4225 0.1480 0.2697 H 0 0 0 0 0 0 -4.6921 1.4127 2.4333 H 0 0 0 0 0 0 -5.1578 2.8440 1.5322 H 0 0 0 0 0 0 -6.8085 0.7060 0.6879 H 0 0 0 0 0 0 -9.6763 2.5646 0.9269 H 0 0 0 0 0 0 -8.8507 1.3101 0.0595 H 0 0 0 0 0 0 -11.3287 1.2767 -0.3285 H 0 0 0 0 0 0 -10.7325 -0.2461 0.2946 H 0 0 0 0 0 0 -9.9106 2.3631 3.3528 H 0 0 0 0 0 0 -10.5454 0.8680 3.3031 H 0 0 0 0 0 0 -11.6993 -0.0127 2.5384 O 0 5 0 0 0 0 -9.6561 1.3901 3.4106 N 0 3 0 0 0 0 -9.1818 1.1772 4.2684 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 9 1 0 0 0 2 3 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 10 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 46 49 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 M CHG 2 48 -1 49 1 M END > ZINC01539731 > 16_S_49_14_18_17 > -111.391 > 8.83279e-05 > 1 > 16_S_49_14_18_17 > 16_S_49_14_18_17 > ZINC01539731-308 $$$$ ZINC01542313 3D Structure written by MMmdl. 43 42 0 0 1 0 999 V2000 -0.7006 0.5134 -1.0131 C 0 0 0 0 0 0 -0.1417 1.2546 0.2071 C 0 0 0 0 0 0 -0.9324 2.5369 0.5244 C 0 0 0 0 0 0 -0.3679 3.3333 1.7206 C 0 0 1 0 0 0 0.6966 3.5124 1.5611 H 0 0 0 0 0 0 -1.0414 4.7063 1.8655 C 0 0 0 0 0 0 -0.3628 5.7261 1.8614 O 0 0 0 0 0 0 -2.3535 4.7072 2.1306 N 0 0 0 0 0 0 -2.8596 5.2349 3.3988 C 0 0 1 0 0 0 -2.2769 6.0875 3.7564 H 0 0 0 0 0 0 -4.3537 5.5936 3.2618 C 0 0 0 0 0 0 -4.5808 6.3837 2.0544 N 0 0 0 0 0 0 -5.7689 6.8643 1.6807 C 0 0 0 0 0 0 -6.7921 6.6851 2.3374 O 0 0 0 0 0 0 -5.6845 7.5947 0.4339 C 0 0 0 0 0 0 -6.7894 8.1537 -0.0950 C 0 0 0 0 0 0 -6.7313 8.8948 -1.3582 C 0 0 0 0 0 0 -5.7072 9.0490 -2.0260 O 0 0 0 0 0 0 -7.9337 9.3779 -1.6939 O 0 0 0 0 0 0 -8.0683 10.1276 -2.8887 C 0 0 0 0 0 0 -2.6784 4.0061 4.3113 C 0 0 0 0 0 0 -3.0375 2.9248 3.7776 O 0 0 0 0 0 0 -0.1243 -0.3893 -1.2198 H 0 0 0 0 0 0 -1.7373 0.2123 -0.8566 H 0 0 0 0 0 0 -0.6660 1.1362 -1.9081 H 0 0 0 0 0 0 -0.1556 0.5775 1.0618 H 0 0 0 0 0 0 0.9052 1.5012 0.0220 H 0 0 0 0 0 0 -0.9251 3.1776 -0.3600 H 0 0 0 0 0 0 -1.9805 2.2860 0.7002 H 0 0 0 0 0 0 -2.8046 3.8011 2.0492 H 0 0 0 0 0 0 -4.9723 4.6946 3.2084 H 0 0 0 0 0 0 -4.6873 6.1479 4.1409 H 0 0 0 0 0 0 -3.7728 6.5590 1.4769 H 0 0 0 0 0 0 -4.7368 7.6939 -0.0767 H 0 0 0 0 0 0 -7.7476 8.0691 0.3996 H 0 0 0 0 0 0 -9.1030 10.4461 -3.0134 H 0 0 0 0 0 0 -7.4379 11.0174 -2.8617 H 0 0 0 0 0 0 -7.7881 9.5290 -3.7564 H 0 0 0 0 0 0 -0.2768 3.2067 3.7680 H 0 0 0 0 0 0 -1.5213 2.4940 3.2117 H 0 0 0 0 0 0 -1.6405 4.0386 5.0013 O 0 5 0 0 0 0 -0.5171 2.5938 2.9888 N 0 3 0 0 0 0 -0.0472 1.7120 3.0466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 42 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 39 42 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC01542313 > 4_S_42_6_3_5 > 9_S_8_21_11_10 > -160.587 > 5.43129e-05 > 1 > 4_S_42_6_3_5 > 9_S_8_21_11_10 > 4_S_42_6_3_5 > 9_S_8_21_11_10 > ZINC01542313-309 $$$$ ZINC01542832 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.5531 0.6471 1.8979 C 0 0 0 0 0 0 -9.5731 1.1578 2.9310 C 0 0 0 0 0 0 -8.8268 3.4897 2.5564 C 0 0 0 0 0 0 -7.7872 3.0152 1.5203 C 0 0 0 0 0 0 -7.3257 1.5799 1.8303 C 0 0 0 0 0 0 -6.3437 1.1121 0.8531 N 0 0 0 0 0 0 -5.4853 0.1094 1.0908 C 0 0 0 0 0 0 -5.5300 -0.5475 2.1242 O 0 0 0 0 0 0 -4.5912 -0.1122 0.1129 N 0 0 0 0 0 0 -4.3938 0.6698 -1.1217 C 0 0 0 0 0 0 -3.2775 -0.0162 -1.9258 C 0 0 0 0 0 0 -2.6260 -0.9595 -0.9334 C 0 0 2 0 0 0 -2.3237 -1.9276 -1.3383 H 0 0 0 0 0 0 -3.4762 -1.0418 0.3179 C 0 0 1 0 0 0 -3.7448 -2.0560 0.6178 H 0 0 0 0 0 0 -2.2890 -0.3934 1.0469 C 0 0 0 0 0 0 -2.0457 -0.0219 2.1745 O 0 0 0 0 0 0 -1.5723 -0.3331 -0.1166 N 0 0 0 0 0 0 -0.0003 0.2027 -0.4691 S 0 0 0 0 0 0 -0.0154 0.7528 -1.8311 O 0 0 0 0 0 0 0.9413 -0.8681 -0.1226 O 0 0 0 0 0 0 0.3880 1.4768 0.5316 O 0 0 0 0 0 0 -9.0192 0.5603 0.9148 H 0 0 0 0 0 0 -8.2428 -0.3632 2.1742 H 0 0 0 0 0 0 -9.1431 1.1078 3.9336 H 0 0 0 0 0 0 -10.4555 0.5156 2.9373 H 0 0 0 0 0 0 -8.3606 3.5704 3.5407 H 0 0 0 0 0 0 -9.1865 4.4874 2.2991 H 0 0 0 0 0 0 -6.9303 3.6923 1.5295 H 0 0 0 0 0 0 -8.2087 3.0699 0.5148 H 0 0 0 0 0 0 -6.8394 1.5869 2.8103 H 0 0 0 0 0 0 -6.2352 1.6035 -0.0197 H 0 0 0 0 0 0 -5.3106 0.7302 -1.7103 H 0 0 0 0 0 0 -4.0926 1.6860 -0.8597 H 0 0 0 0 0 0 -2.5835 0.6985 -2.3714 H 0 0 0 0 0 0 -3.7147 -0.5871 -2.7466 H 0 0 0 0 0 0 0.8100 1.1044 1.2880 H 0 0 0 0 0 0 -9.9756 2.5536 2.6335 N 0 3 0 0 0 0 -10.6107 2.8703 3.3551 H 0 0 0 0 0 0 -10.4703 2.5670 1.7520 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 38 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 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC01542832 > 12_R_18_14_11_13 > 14_S_9_16_12_15 > -17.1295 > 9.87701e-05 > 1 > 12_R_18_14_11_13 > 14_S_9_16_12_15 > 12_R_18_14_11_13 > 14_S_9_16_12_15 > ZINC01542832-310 $$$$ ZINC01543308 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 3.4094 -6.2091 2.9931 C 0 0 0 0 0 0 2.4734 -5.4959 3.9893 C 0 0 1 0 0 0 1.6729 -6.1469 4.3400 H 0 0 0 0 0 0 3.3248 -5.0045 5.1762 C 0 0 0 0 0 0 3.6009 -3.7741 5.2180 O 0 0 0 0 0 0 1.9401 -4.2570 3.4522 N 0 0 0 0 0 0 1.4724 -3.9112 2.2549 C 0 0 0 0 0 0 1.1797 -4.7133 1.3691 O 0 0 0 0 0 0 1.3811 -2.3939 2.0369 C 0 0 2 0 0 0 0.8715 -1.9950 2.9144 H 0 0 0 0 0 0 0.5491 -1.9821 0.7940 C 0 0 0 0 0 0 -0.9618 -2.3146 0.8407 C 0 0 0 0 0 0 -1.6034 -2.0880 -0.5439 C 0 0 0 0 0 0 -3.1068 -2.4075 -0.5397 C 0 0 0 0 0 0 -3.8444 -1.5854 0.5270 C 0 0 0 0 0 0 -3.2232 -1.8084 1.9134 C 0 0 0 0 0 0 -1.7179 -1.4955 1.9108 C 0 0 0 0 0 0 2.8230 -1.8093 1.9925 C 0 0 0 0 0 0 3.0842 -0.8151 3.1235 C 0 0 0 0 0 0 2.8179 0.3751 2.9497 O 0 0 0 0 0 0 3.5722 -1.3151 4.2699 N 0 0 0 0 0 0 3.5127 -0.4782 5.4114 O 0 0 0 0 0 0 4.2026 -5.5463 2.6461 H 0 0 0 0 0 0 3.8837 -7.0688 3.4679 H 0 0 0 0 0 0 2.8654 -6.5762 2.1240 H 0 0 0 0 0 0 2.2309 -3.5324 4.1058 H 0 0 0 0 0 0 0.9917 -2.4578 -0.0827 H 0 0 0 0 0 0 0.6627 -0.9094 0.6329 H 0 0 0 0 0 0 -1.0782 -3.3727 1.0798 H 0 0 0 0 0 0 -1.1048 -2.7107 -1.2880 H 0 0 0 0 0 0 -1.4510 -1.0540 -0.8560 H 0 0 0 0 0 0 -3.5319 -2.2096 -1.5240 H 0 0 0 0 0 0 -3.2516 -3.4717 -0.3483 H 0 0 0 0 0 0 -3.7989 -0.5260 0.2711 H 0 0 0 0 0 0 -4.9005 -1.8563 0.5435 H 0 0 0 0 0 0 -3.3770 -2.8434 2.2221 H 0 0 0 0 0 0 -3.7291 -1.1879 2.6538 H 0 0 0 0 0 0 -1.3205 -1.7033 2.9039 H 0 0 0 0 0 0 -1.5650 -0.4295 1.7369 H 0 0 0 0 0 0 3.5917 -2.5841 2.0327 H 0 0 0 0 0 0 2.9965 -1.2934 1.0485 H 0 0 0 0 0 0 3.6727 -2.3093 4.5544 H 0 0 0 0 0 0 3.8628 -1.0413 6.0891 H 0 0 0 0 0 0 3.6799 -5.8462 6.0215 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 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 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC01543308 > 2_S_6_4_1_3 > 9_R_7_18_11_10 > -49.8716 > 7.52286e-05 > 1 > 2_S_6_4_1_3 > 9_R_7_18_11_10 > 2_S_6_4_1_3 > 9_R_7_18_11_10 > ZINC01543308-311 $$$$ ZINC01546289 3D Structure written by MMmdl. 34 33 0 0 1 0 999 V2000 -1.0084 4.9589 -5.9551 C 0 0 0 0 0 0 -1.4981 3.6324 -5.3621 C 0 0 0 0 0 0 -0.7174 3.2259 -4.1030 C 0 0 0 0 0 0 -1.2009 1.8969 -3.4999 C 0 0 0 0 0 0 -0.4058 1.5381 -2.3247 N 0 0 0 0 0 0 -0.7976 1.9989 -1.0978 C 0 0 0 0 0 0 -1.8225 2.6742 -0.9655 O 0 0 0 0 0 0 0.0465 1.6508 0.1512 C 0 0 0 0 0 0 -0.6432 1.8969 1.5401 C 0 0 1 0 0 0 -1.6589 1.5089 1.4667 H 0 0 0 0 0 0 0.0646 1.1201 2.7010 C 0 0 0 0 0 0 -0.7802 0.9436 3.9962 C 0 0 0 0 0 0 -0.2033 -0.0477 5.0248 C 0 0 0 0 0 0 0.9753 -0.4550 4.9056 O 0 0 0 0 0 0 -0.7573 3.4087 1.8602 C 0 0 0 0 0 0 0.2818 4.1110 1.8345 O 0 0 0 0 0 0 -1.5769 5.2240 -6.8457 H 0 0 0 0 0 0 -1.1142 5.7684 -5.2321 H 0 0 0 0 0 0 0.0445 4.8945 -6.2308 H 0 0 0 0 0 0 -1.4082 2.8418 -6.1075 H 0 0 0 0 0 0 -2.5573 3.7107 -5.1156 H 0 0 0 0 0 0 -0.7949 4.0067 -3.3455 H 0 0 0 0 0 0 0.3452 3.1280 -4.3298 H 0 0 0 0 0 0 -1.0938 1.1014 -4.2378 H 0 0 0 0 0 0 -2.2662 1.9354 -3.2692 H 0 0 0 0 0 0 0.3201 0.6007 0.0613 H 0 0 0 0 0 0 0.9806 2.2078 0.0874 H 0 0 0 0 0 0 0.3436 0.1296 2.3429 H 0 0 0 0 0 0 1.0039 1.6149 2.9504 H 0 0 0 0 0 0 -0.9117 1.9086 4.4842 H 0 0 0 0 0 0 -1.7765 0.5927 3.7319 H 0 0 0 0 0 0 -0.9667 -0.4003 5.9559 O 0 5 0 0 0 0 -1.8936 3.8602 2.1441 O 0 5 0 0 0 0 0.6889 0.7748 -2.5784 O 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 M CHG 3 32 -1 33 -1 34 -1 M END > ZINC01546289 > 9_R_15_8_11_10 > 124.72 > 6.19248e-05 > 1 > 9_R_15_8_11_10 > 9_R_15_8_11_10 > ZINC01546289-312 $$$$ ZINC01546294 3D Structure written by MMmdl. 31 30 0 0 1 0 999 V2000 -6.7597 0.0894 -2.0559 C 0 0 0 0 0 0 -5.6107 0.0274 -1.0413 C 0 0 0 0 0 0 -4.2474 0.3924 -1.6638 C 0 0 0 0 0 0 -3.0735 0.3862 -0.6674 C 0 0 0 0 0 0 -3.2469 -0.1210 0.4425 O 0 0 0 0 0 0 -1.8996 0.9080 -1.1056 N 0 0 0 0 0 0 -0.7352 1.1188 -0.2004 C 0 0 0 0 0 0 -0.9022 1.5478 1.3071 C 0 0 1 0 0 0 -1.5320 0.8207 1.8102 H 0 0 0 0 0 0 0.4758 1.4789 2.0532 C 0 0 0 0 0 0 0.4065 1.4115 3.6075 C 0 0 0 0 0 0 1.7098 0.9708 4.3030 C 0 0 0 0 0 0 2.7433 0.7667 3.6242 O 0 0 0 0 0 0 -1.5846 2.9285 1.4863 C 0 0 0 0 0 0 -0.9217 3.9667 1.2407 O 0 0 0 0 0 0 -6.8492 1.0930 -2.4726 H 0 0 0 0 0 0 -6.5862 -0.6019 -2.8805 H 0 0 0 0 0 0 -7.7082 -0.1686 -1.5866 H 0 0 0 0 0 0 -5.5558 -0.9727 -0.6108 H 0 0 0 0 0 0 -5.8147 0.7092 -0.2140 H 0 0 0 0 0 0 -4.2905 1.3908 -2.1003 H 0 0 0 0 0 0 -3.9937 -0.2897 -2.4743 H 0 0 0 0 0 0 -0.1650 0.1925 -0.2363 H 0 0 0 0 0 0 -0.0994 1.8686 -0.6727 H 0 0 0 0 0 0 1.0103 0.5963 1.7040 H 0 0 0 0 0 0 1.0959 2.3261 1.7592 H 0 0 0 0 0 0 0.1093 2.3820 4.0034 H 0 0 0 0 0 0 -0.3671 0.7057 3.9053 H 0 0 0 0 0 0 1.6605 0.8196 5.5473 O 0 5 0 0 0 0 -2.7414 2.9500 1.9777 O 0 5 0 0 0 0 -1.6649 1.0755 -2.4430 O 0 5 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 M CHG 3 29 -1 30 -1 31 -1 M END > ZINC01546294 > 8_R_14_7_10_9 > 147.362 > 7.21822e-05 > 1 > 8_R_14_7_10_9 > 8_R_14_7_10_9 > ZINC01546294-313 $$$$ ZINC01546816 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.3523 0.6646 8.0921 C 0 0 0 0 0 0 1.4303 0.3286 6.7133 O 0 0 0 0 0 0 0.4067 0.7558 5.8906 C 0 0 0 0 0 0 0.4097 0.4682 4.5084 C 0 0 0 0 0 0 -0.7080 0.9740 3.7876 C 0 0 0 0 0 0 -1.7511 1.6846 4.3025 N 0 0 0 0 0 0 -1.5998 1.8626 5.6011 C 0 0 0 0 0 0 -0.6245 1.4689 6.4113 N 0 0 0 0 0 0 -2.5936 2.5652 6.1973 N 0 0 0 0 0 0 -0.4682 0.5841 2.4787 N 0 0 0 0 0 0 0.6931 -0.0931 2.4996 C 0 0 0 0 0 0 1.2964 -0.2165 3.6849 N 0 0 0 0 0 0 -1.2385 0.8207 1.3631 O 0 0 0 0 0 0 -0.9561 2.1013 0.8037 C 0 0 0 0 0 0 -1.4707 2.2171 -0.6336 C 0 0 0 0 0 0 -0.8144 3.3378 -1.2115 O 0 0 0 0 0 0 -0.9470 3.4150 -2.6400 C 0 0 0 0 0 0 -2.6649 3.3010 -3.3127 P 0 0 0 0 0 0 -3.0466 1.8373 -3.2086 O 0 0 0 0 0 0 1.3463 1.7458 8.2373 H 0 0 0 0 0 0 0.4610 0.2382 8.5548 H 0 0 0 0 0 0 2.2217 0.2637 8.6123 H 0 0 0 0 0 0 -2.3848 2.9788 7.0889 H 0 0 0 0 0 0 -3.2088 3.0627 5.5707 H 0 0 0 0 0 0 1.1100 -0.5100 1.5933 H 0 0 0 0 0 0 0.1223 2.2648 0.7758 H 0 0 0 0 0 0 -1.3870 2.8952 1.4150 H 0 0 0 0 0 0 -1.2215 1.3128 -1.1910 H 0 0 0 0 0 0 -2.5556 2.3299 -0.6396 H 0 0 0 0 0 0 -0.5291 4.3663 -2.9594 H 0 0 0 0 0 0 -0.3452 2.6397 -3.1083 H 0 0 0 0 0 0 -3.5304 4.1951 -2.4483 O 0 5 0 0 0 0 -2.5699 3.7775 -4.7472 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M CHG 2 32 -1 33 -1 M END > ZINC01546816 > -62.2618 > 9.83959e-05 > 1 > ZINC01546816-314 $$$$ ZINC01547250 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.5434 1.6233 0.6670 C 0 0 0 0 0 0 1.5930 0.8601 0.4585 N 0 0 0 0 0 0 1.0389 -0.3646 0.1225 C 0 0 0 0 0 0 1.5957 -1.6232 -0.1981 C 0 0 0 0 0 0 0.7619 -2.6522 -0.4948 N 0 0 0 0 0 0 -0.5526 -2.4363 -0.4759 C 0 0 0 0 0 0 -1.2295 -1.3289 -0.1950 N 0 0 0 0 0 0 -0.3791 -0.3001 0.1072 C 0 0 0 0 0 0 -0.6727 1.0018 0.4572 N 0 0 0 0 0 0 -1.9707 1.6304 0.5933 C 0 0 0 0 0 0 -2.3887 1.7825 2.0630 C 0 0 0 0 0 0 -3.2364 2.9154 2.1832 O 0 0 0 0 0 0 -2.7056 3.9821 2.9923 C 0 0 0 0 0 0 -1.0385 4.6568 2.5303 P 0 0 0 0 0 0 -0.9537 4.6811 1.0180 O 0 0 0 0 0 0 -1.3236 -3.5201 -0.7690 N 0 0 0 0 0 0 2.9298 -1.7973 -0.2053 N 0 0 0 0 0 0 3.6240 -3.0328 -0.5172 C 0 0 0 0 0 0 3.8388 -4.0349 0.5919 C 0 0 0 0 0 0 5.0075 -3.2460 0.0501 C 0 0 0 0 0 0 0.6093 2.6655 0.9726 H 0 0 0 0 0 0 -1.9127 2.6086 0.1174 H 0 0 0 0 0 0 -2.7165 1.0649 0.0370 H 0 0 0 0 0 0 -2.9476 0.8988 2.3691 H 0 0 0 0 0 0 -1.5328 1.8236 2.7347 H 0 0 0 0 0 0 -3.4126 4.8062 2.9381 H 0 0 0 0 0 0 -2.6762 3.6732 4.0347 H 0 0 0 0 0 0 -2.2922 -3.4406 -0.5037 H 0 0 0 0 0 0 -0.8776 -4.4166 -0.6805 H 0 0 0 0 0 0 3.4975 -0.9913 0.0246 H 0 0 0 0 0 0 3.4317 -3.4466 -1.5058 H 0 0 0 0 0 0 3.4657 -3.7765 1.5815 H 0 0 0 0 0 0 3.7702 -5.0884 0.3295 H 0 0 0 0 0 0 5.7274 -3.7754 -0.5707 H 0 0 0 0 0 0 5.4250 -2.4701 0.6893 H 0 0 0 0 0 0 -0.9602 6.0369 3.1440 O 0 5 0 0 0 0 -0.0181 3.7033 3.1189 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 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 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 36 1 0 0 0 14 37 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 18 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 36 -1 37 -1 M END > ZINC01547250 > -41.4224 > 6.18127e-05 > 1 > ZINC01547250-315 $$$$ ZINC01547782 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.2289 -3.2723 -0.7079 C 0 0 0 0 0 0 -0.2617 -2.9591 -1.6941 C 0 0 0 0 0 0 -0.5673 -2.0596 -2.7400 C 0 0 0 0 0 0 -1.8505 -1.4848 -2.7678 C 0 0 0 0 0 0 -2.8061 -1.8054 -1.8037 C 0 0 0 0 0 0 -2.5194 -2.6980 -0.7564 C 0 0 0 0 0 0 -4.0967 -1.0644 -2.0722 C 0 0 0 0 0 0 -3.6925 -0.2639 -3.2973 C 0 0 0 0 0 0 -2.4261 -0.4963 -3.6759 C 0 0 0 0 0 0 -1.6403 0.1942 -4.7790 C 0 0 0 0 0 0 -0.8198 1.4375 -4.3368 C 0 0 2 0 0 0 -1.4882 2.2873 -4.1898 H 0 0 0 0 0 0 0.2295 1.8361 -5.3768 C 0 0 0 0 0 0 1.4102 1.4860 -5.1246 O 0 0 0 0 0 0 -0.0623 1.2155 -3.1176 N 0 0 0 0 0 0 -0.4471 1.3607 -1.8526 C 0 0 0 0 0 0 -1.5605 1.7626 -1.5124 O 0 0 0 0 0 0 0.4966 0.8301 -0.7835 C 0 0 1 0 0 0 1.3023 0.2605 -1.2499 H 0 0 0 0 0 0 1.1024 1.9699 0.0777 C 0 0 0 0 0 0 2.1438 1.5243 1.1379 C 0 0 0 0 0 0 1.5407 0.5616 2.1470 C 0 0 0 0 0 0 0.7923 1.0593 3.0029 O 0 0 0 0 0 0 -0.9789 -3.9643 0.0847 H 0 0 0 0 0 0 0.7188 -3.4129 -1.6487 H 0 0 0 0 0 0 0.1657 -1.8066 -3.4949 H 0 0 0 0 0 0 -3.2648 -2.9417 -0.0126 H 0 0 0 0 0 0 -4.9188 -1.7454 -2.2930 H 0 0 0 0 0 0 -4.3619 -0.4073 -1.2435 H 0 0 0 0 0 0 -4.3534 0.4518 -3.7634 H 0 0 0 0 0 0 -2.3426 0.5313 -5.5422 H 0 0 0 0 0 0 -1.0027 -0.5395 -5.2738 H 0 0 0 0 0 0 0.9103 1.0694 -3.3966 H 0 0 0 0 0 0 1.5825 2.6923 -0.5836 H 0 0 0 0 0 0 0.3031 2.5202 0.5782 H 0 0 0 0 0 0 3.0022 1.0494 0.6622 H 0 0 0 0 0 0 2.5253 2.3910 1.6783 H 0 0 0 0 0 0 0.3065 -0.4342 0.7787 H 0 0 0 0 0 0 -1.0766 0.4295 0.4083 H 0 0 0 0 0 0 -0.1618 2.4485 -6.3885 O 0 5 0 0 0 0 1.4881 -0.6286 1.7632 O 0 5 0 0 0 0 -0.3132 -0.0955 0.0161 N 0 3 0 0 0 0 -0.6516 -0.8558 -0.5520 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 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 42 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 38 42 1 0 0 0 39 42 1 0 0 0 42 43 1 0 0 0 M CHG 3 40 -1 41 -1 42 1 M END > ZINC01547782 > 11_R_15_13_10_12 > 18_R_42_16_20_19 > -159.753 > 5.85165e-05 > 1 > 11_R_15_13_10_12 > 18_R_42_16_20_19 > 11_R_15_13_10_12 > 18_R_42_16_20_19 > ZINC01547782-316 $$$$ ZINC01547980 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.6665 1.2362 -0.5621 C 0 0 0 0 0 0 2.3039 0.6405 -0.2417 C 0 0 0 0 0 0 2.2130 -0.5494 0.0547 O 0 0 0 0 0 0 1.2674 1.4735 -0.3258 N 0 0 0 0 0 0 -0.1443 1.1593 -0.1834 C 0 0 1 0 0 0 -0.3137 0.0883 -0.3029 H 0 0 0 0 0 0 -0.6849 1.6382 1.1823 C 0 0 0 0 0 0 -0.0555 1.0273 2.4292 C 0 0 0 0 0 0 -0.2633 -0.3317 2.7409 C 0 0 0 0 0 0 0.3037 -0.8907 3.9042 C 0 0 0 0 0 0 1.0863 -0.0978 4.7725 C 0 0 0 0 0 0 1.2902 1.2631 4.4608 C 0 0 0 0 0 0 0.7220 1.8219 3.2985 C 0 0 0 0 0 0 1.7738 -0.7314 5.9808 C 0 0 0 0 0 0 1.1803 -0.1673 7.6195 S 0 0 0 0 0 0 1.4925 1.2693 7.6497 O 0 0 0 0 0 0 -0.2514 -0.4985 7.6277 O 0 0 0 0 0 0 -0.8315 1.8894 -1.3458 C 0 0 0 0 0 0 -0.2514 2.9121 -1.7917 O 0 0 0 0 0 0 3.9106 2.0163 0.1585 H 0 0 0 0 0 0 4.4376 0.4678 -0.5143 H 0 0 0 0 0 0 3.6648 1.6664 -1.5632 H 0 0 0 0 0 0 1.3517 2.3729 -0.7899 H 0 0 0 0 0 0 -0.6022 2.7243 1.2370 H 0 0 0 0 0 0 -1.7550 1.4306 1.2196 H 0 0 0 0 0 0 -0.8523 -0.9499 2.0804 H 0 0 0 0 0 0 0.1398 -1.9352 4.1202 H 0 0 0 0 0 0 1.8820 1.8828 5.1196 H 0 0 0 0 0 0 0.8868 2.8651 3.0773 H 0 0 0 0 0 0 1.6394 -1.8069 5.9884 H 0 0 0 0 0 0 2.8364 -0.5174 5.9674 H 0 0 0 0 0 0 1.9933 -0.9781 8.5389 O 0 5 0 0 0 0 -1.9117 1.4298 -1.7713 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 2 32 -1 33 -1 M END > ZINC01547980 > 5_S_4_18_7_6 > -23.5442 > 0.000104437 > 1 > 5_S_4_18_7_6 > 5_S_4_18_7_6 > ZINC01547980-317 $$$$ ZINC01548130 3D Structure written by MMmdl. 34 33 0 0 1 0 999 V2000 -1.6961 -0.4008 -2.9223 C 0 0 0 0 0 0 -1.5522 0.8387 -2.0167 C 0 0 2 0 0 0 -2.5086 1.0107 -1.5355 H 0 0 0 0 0 0 -1.2603 2.1209 -2.8222 C 0 0 0 0 0 0 -2.6588 2.6002 -3.8884 S 0 0 0 0 0 0 -1.9789 4.1192 -4.5848 C 0 0 0 0 0 0 -0.8005 4.4567 -4.4885 O 0 0 0 0 0 0 -2.9760 4.9687 -5.3589 C 0 0 0 0 0 0 -0.4182 0.5984 -0.9901 C 0 0 0 0 0 0 0.7205 0.5163 -1.4685 O 0 0 0 0 0 0 -0.6606 0.5245 0.3484 N 0 0 0 0 0 0 -2.0372 0.5315 0.9006 C 0 0 0 0 0 0 -2.5466 1.9417 1.2266 C 0 0 0 0 0 0 -2.5203 2.7927 0.3073 O 0 0 0 0 0 0 0.4759 0.1648 1.2488 C 0 0 1 0 0 0 1.3791 0.6658 0.8986 H 0 0 0 0 0 0 0.2617 0.6223 2.7108 C 0 0 0 0 0 0 0.7729 -1.3523 1.2550 C 0 0 0 0 0 0 -0.1219 -2.1513 0.8915 O 0 0 0 0 0 0 -0.8028 -0.5517 -3.5289 H 0 0 0 0 0 0 -1.8378 -1.2987 -2.3185 H 0 0 0 0 0 0 -2.5523 -0.3132 -3.5889 H 0 0 0 0 0 0 -1.0649 2.9429 -2.1301 H 0 0 0 0 0 0 -0.3626 1.9976 -3.4290 H 0 0 0 0 0 0 -3.8007 5.2560 -4.7070 H 0 0 0 0 0 0 -2.4979 5.8730 -5.7343 H 0 0 0 0 0 0 -3.3741 4.4052 -6.2017 H 0 0 0 0 0 0 -2.7467 0.0167 0.2580 H 0 0 0 0 0 0 -2.0822 -0.0693 1.8052 H 0 0 0 0 0 0 -0.4858 0.0254 3.2319 H 0 0 0 0 0 0 1.1893 0.5159 3.2724 H 0 0 0 0 0 0 -0.0371 1.6688 2.7600 H 0 0 0 0 0 0 -3.0151 2.1460 2.3687 O 0 5 0 0 0 0 1.8997 -1.7027 1.6781 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 2 33 -1 34 -1 M END > ZINC01548130 > 2_S_4_9_1_3 > 15_S_11_18_17_16 > 13.3674 > 8.31386e-05 > 1 > 2_S_4_9_1_3 > 15_S_11_18_17_16 > 2_S_4_9_1_3 > 15_S_11_18_17_16 > ZINC01548130-318 $$$$ ZINC01548548 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.0303 1.2518 0.4955 C 0 0 0 0 0 0 1.3232 2.1345 -0.5558 C 0 0 0 0 0 0 1.0961 3.5426 0.0153 C 0 0 0 0 0 0 2.1992 4.3270 0.4239 C 0 0 0 0 0 0 2.0105 5.6185 0.9480 C 0 0 0 0 0 0 0.7151 6.1601 1.0668 C 0 0 0 0 0 0 -0.3920 5.3735 0.6719 C 0 0 0 0 0 0 -0.2079 4.0754 0.1460 C 0 0 0 0 0 0 -1.4017 3.2624 -0.2698 C 0 0 0 0 0 0 -2.5421 3.7045 -0.1567 O 0 0 0 0 0 0 -1.1876 2.0434 -0.7683 N 0 0 0 0 0 0 -0.0104 1.4368 -0.9443 C 0 0 0 0 0 0 0.0139 0.3052 -1.4223 O 0 0 0 0 0 0 0.5999 7.4646 1.6231 N 0 0 0 0 0 0 -0.4261 8.3211 1.5245 C 0 0 0 0 0 0 -1.4492 8.1490 0.8694 O 0 0 0 0 0 0 -0.2355 9.4579 2.2058 N 0 0 0 0 0 0 -1.2707 10.4842 2.3116 C 0 0 0 0 0 0 -1.5033 11.2285 0.9730 C 0 0 0 0 0 0 -2.6119 13.2570 1.8912 C 0 0 0 0 0 0 -3.1531 12.4661 -0.3723 C 0 0 0 0 0 0 2.2001 2.2207 -1.8240 C 0 0 0 0 0 0 2.1812 0.2345 0.1302 H 0 0 0 0 0 0 3.0127 1.6398 0.7625 H 0 0 0 0 0 0 1.4439 1.1837 1.4128 H 0 0 0 0 0 0 3.2047 3.9407 0.3386 H 0 0 0 0 0 0 2.8774 6.1877 1.2504 H 0 0 0 0 0 0 -1.4018 5.7449 0.7726 H 0 0 0 0 0 0 -2.0012 1.5219 -1.0410 H 0 0 0 0 0 0 1.4130 7.7731 2.1276 H 0 0 0 0 0 0 0.6062 9.5678 2.7508 H 0 0 0 0 0 0 -2.1933 10.0066 2.6503 H 0 0 0 0 0 0 -0.9719 11.1773 3.0982 H 0 0 0 0 0 0 -0.6284 11.8280 0.7147 H 0 0 0 0 0 0 -1.6186 10.5090 0.1613 H 0 0 0 0 0 0 -1.8005 13.9180 1.5813 H 0 0 0 0 0 0 -3.5363 13.8373 1.8846 H 0 0 0 0 0 0 -2.4320 12.9609 2.9250 H 0 0 0 0 0 0 -3.3295 11.5851 -0.9925 H 0 0 0 0 0 0 -4.0864 13.0310 -0.3438 H 0 0 0 0 0 0 -2.4005 13.0820 -0.8681 H 0 0 0 0 0 0 1.7358 2.8515 -2.5830 H 0 0 0 0 0 0 3.1861 2.6332 -1.6129 H 0 0 0 0 0 0 2.3583 1.2375 -2.2708 H 0 0 0 0 0 0 -2.7206 12.0803 0.9935 N 0 3 0 0 0 0 -3.4601 11.4903 1.3549 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 12 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 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 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 45 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 45 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 45 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01548548 > -24.8443 > 0.000149664 > 1 > ZINC01548548-319 $$$$ ZINC01549043 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -5.5652 5.1251 8.0805 C 0 0 0 0 0 0 -4.5788 4.8805 7.0180 C 0 0 0 0 0 0 -3.7685 4.6788 6.1270 C 0 0 0 0 0 0 -2.8006 4.4446 5.0453 C 0 0 0 0 0 0 -2.8939 3.0905 4.6250 O 0 0 0 0 0 0 -2.1371 2.6963 3.5443 C 0 0 0 0 0 0 -2.3922 1.4102 3.0239 C 0 0 0 0 0 0 -1.6749 0.9271 1.9113 C 0 0 0 0 0 0 -0.6871 1.7348 1.3181 C 0 0 0 0 0 0 -0.4062 3.0128 1.8356 C 0 0 0 0 0 0 -1.1322 3.4966 2.9422 C 0 0 0 0 0 0 0.2171 1.1365 -0.1101 S 0 0 0 0 0 0 0.0835 -0.3264 -0.1641 O 0 0 0 0 0 0 1.5392 1.7781 -0.1406 O 0 0 0 0 0 0 -0.6931 1.7605 -1.4235 N 0 0 2 0 0 0 -0.7251 3.2122 -1.6451 C 0 0 0 0 0 0 -1.5843 3.5720 -2.8679 C 0 0 0 0 0 0 -1.8130 5.0822 -2.9512 C 0 0 0 0 0 0 -0.8449 5.8436 -2.9938 O 0 0 0 0 0 0 -3.0935 5.4852 -2.9476 N 0 0 0 0 0 0 -3.5403 6.7556 -2.9331 O 0 5 0 0 0 0 -5.0935 5.6550 8.9079 H 0 0 0 0 0 0 -6.3849 5.7282 7.6897 H 0 0 0 0 0 0 -5.9607 4.1757 8.4415 H 0 0 0 0 0 0 -1.8049 4.6705 5.4288 H 0 0 0 0 0 0 -3.0332 5.1300 4.2286 H 0 0 0 0 0 0 -3.1539 0.7945 3.4793 H 0 0 0 0 0 0 -1.8771 -0.0550 1.5099 H 0 0 0 0 0 0 0.3566 3.6200 1.3690 H 0 0 0 0 0 0 -0.9001 4.4860 3.3057 H 0 0 0 0 0 0 -1.6083 1.3186 -1.4676 H 0 0 0 0 0 0 -1.1298 3.7063 -0.7609 H 0 0 0 0 0 0 0.2943 3.5806 -1.7753 H 0 0 0 0 0 0 -1.0984 3.2449 -3.7872 H 0 0 0 0 0 0 -2.5487 3.0662 -2.8198 H 0 0 0 0 0 0 -3.7816 4.7480 -2.9332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 M CHG 1 21 -1 M END > ZINC01549043 > 0.0876283 > 6.89975e-05 > 1 > 15_S_12_16_31 > 15_S_12_16_31 > ZINC01549043-320 $$$$ ZINC01549327 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.2577 0.9977 -0.8790 C 0 0 0 0 0 0 -1.0330 1.9000 -1.1748 C 0 0 1 0 0 0 -1.3977 2.9249 -1.2627 H 0 0 0 0 0 0 0.0506 1.8398 -0.0377 C 0 0 1 0 0 0 0.6109 0.9109 -0.1576 H 0 0 0 0 0 0 1.0980 2.9790 -0.0682 C 0 0 0 0 0 0 1.8293 3.0797 0.9398 O 0 0 0 0 0 0 -0.5360 1.9056 1.3185 N 0 0 0 0 0 0 -1.3077 2.9222 1.7869 C 0 0 0 0 0 0 -1.8613 3.8386 1.1774 O 0 0 0 0 0 0 -1.4497 2.7011 3.2460 C 0 0 0 0 0 0 -2.1216 3.4666 4.2133 C 0 0 0 0 0 0 -2.0605 3.0088 5.5510 C 0 0 0 0 0 0 -1.3558 1.8188 5.8757 C 0 0 0 0 0 0 -0.7000 1.0589 4.8727 C 0 0 0 0 0 0 -0.7645 1.5548 3.5572 C 0 0 0 0 0 0 -0.1506 1.0543 2.3014 C 0 0 0 0 0 0 0.5395 0.0379 2.2151 O 0 0 0 0 0 0 -0.0095 -0.1912 5.2126 N 0 3 0 0 0 0 0.8401 -0.1419 6.0959 O 0 0 0 0 0 0 -0.4014 -1.2233 4.6799 O 0 5 0 0 0 0 -0.4508 1.5297 -2.5595 C 0 0 0 0 0 0 -0.7835 0.5073 -3.1563 O 0 0 0 0 0 0 0.4023 2.3778 -3.1046 N 0 0 0 0 0 0 -1.9454 -0.0221 -0.6521 H 0 0 0 0 0 0 -2.8456 1.3679 -0.0415 H 0 0 0 0 0 0 -2.9333 0.9539 -1.7342 H 0 0 0 0 0 0 -2.6449 4.3717 3.9370 H 0 0 0 0 0 0 -2.5530 3.5715 6.3309 H 0 0 0 0 0 0 -1.3197 1.4770 6.9000 H 0 0 0 0 0 0 0.7495 3.1049 -2.4402 H 0 0 0 0 0 0 0.8615 2.1791 -3.9709 H 0 0 0 0 0 0 1.1215 3.7659 -1.0398 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M CHG 3 19 1 21 -1 33 -1 M END > ZINC01549327 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > -82.2124 > 4.99176e-05 > 1 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > ZINC01549327-321 $$$$ ZINC01549543 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.2282 1.4069 -1.0863 C 0 0 0 0 0 0 -1.0152 2.0077 -0.6474 O 0 0 0 0 0 0 -0.0015 1.1169 -0.4222 C 0 0 0 0 0 0 1.2814 1.4279 -0.1098 C 0 0 0 0 0 0 1.4371 0.2845 0.7915 C 0 0 0 0 0 0 2.1023 0.1191 1.8144 O 0 0 0 0 0 0 -0.0098 -0.0086 0.5236 C 0 0 0 0 0 0 -0.8471 -0.6896 1.1095 O 0 0 0 0 0 0 2.0548 2.7363 -0.0634 C 0 0 0 0 0 0 3.4106 4.2431 1.3879 C 0 0 0 0 0 0 3.8581 4.5120 2.8368 C 0 0 0 0 0 0 2.6856 4.9318 3.7503 C 0 0 0 0 0 0 3.1605 5.1583 5.1956 C 0 0 0 0 0 0 4.2955 6.2016 5.2818 C 0 0 0 0 0 0 5.4479 5.8187 4.3294 C 0 0 0 0 0 0 4.9576 5.5905 2.8895 C 0 0 0 0 0 0 4.8144 6.3022 6.7231 C 0 0 0 0 0 0 5.2537 5.3141 7.2962 O 0 0 0 0 0 0 4.7727 7.4810 7.3291 N 0 0 0 0 0 0 -2.0642 0.7339 -1.9299 H 0 0 0 0 0 0 -2.7119 0.8492 -0.2829 H 0 0 0 0 0 0 -2.9225 2.1821 -1.4113 H 0 0 0 0 0 0 2.9112 2.6419 -0.7332 H 0 0 0 0 0 0 1.4277 3.5420 -0.4499 H 0 0 0 0 0 0 4.2873 4.0704 0.7603 H 0 0 0 0 0 0 2.8997 5.1188 0.9823 H 0 0 0 0 0 0 4.2928 3.5932 3.2377 H 0 0 0 0 0 0 2.2252 5.8484 3.3769 H 0 0 0 0 0 0 1.9024 4.1737 3.7624 H 0 0 0 0 0 0 3.4975 4.2093 5.6185 H 0 0 0 0 0 0 2.3212 5.4782 5.8156 H 0 0 0 0 0 0 3.9000 7.1721 4.9785 H 0 0 0 0 0 0 5.9438 4.9156 4.6918 H 0 0 0 0 0 0 6.2095 6.6004 4.3400 H 0 0 0 0 0 0 5.8074 5.2995 2.2697 H 0 0 0 0 0 0 4.5869 6.5317 2.4797 H 0 0 0 0 0 0 4.4184 8.3022 6.8679 H 0 0 0 0 0 0 5.1202 7.5253 8.2756 H 0 0 0 0 0 0 2.5294 3.0589 1.3081 N 0 3 0 0 0 0 3.0289 2.2603 1.6874 H 0 0 0 0 0 0 1.7330 3.2247 1.9091 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 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 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 17 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 1 39 1 M END > ZINC01549543 > 63.0037 > 4.24976e-05 > 1 > ZINC01549543-322 $$$$ ZINC01549545 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.4688 0.3966 -3.8642 C 0 0 0 0 0 0 -5.0235 0.0863 -5.2648 C 0 0 0 0 0 0 -6.5666 0.0343 -5.2846 C 0 0 0 0 0 0 -7.0830 -0.9448 -4.2092 C 0 0 0 0 0 0 -6.5163 -0.6255 -2.8154 C 0 0 0 0 0 0 -4.9752 -0.6265 -2.8240 C 0 0 0 0 0 0 -4.4102 -0.3649 -1.4153 C 0 0 0 0 0 0 -2.3302 -0.3516 -0.0413 C 0 0 0 0 0 0 -0.8619 -0.7481 -0.0086 C 0 0 0 0 0 0 -0.2123 -1.7578 -0.8514 C 0 0 0 0 0 0 -0.6197 -2.4294 -1.7997 O 0 0 0 0 0 0 1.0291 -0.9257 -0.7325 C 0 0 0 0 0 0 2.1203 -0.9296 -1.2955 O 0 0 0 0 0 0 0.2815 -0.0384 0.1653 C 0 0 0 0 0 0 0.3753 1.3241 0.2364 O 0 0 0 0 0 0 1.6804 1.8016 0.5395 C 0 0 0 0 0 0 1.5778 3.2636 0.9149 C 0 0 0 0 0 0 1.5299 4.3294 -0.1568 C 0 0 0 0 0 0 2.7529 4.1939 0.7153 C 0 0 0 0 0 0 -7.0645 -0.3960 -6.6716 C 0 0 0 0 0 0 -6.7083 -1.4615 -7.1571 O 0 0 0 0 0 0 -7.8847 0.4134 -7.3279 N 0 0 0 0 0 0 -4.7668 1.4067 -3.5768 H 0 0 0 0 0 0 -3.3801 0.3983 -3.9200 H 0 0 0 0 0 0 -4.6168 -0.8660 -5.6121 H 0 0 0 0 0 0 -4.6732 0.8359 -5.9766 H 0 0 0 0 0 0 -6.9514 1.0308 -5.0629 H 0 0 0 0 0 0 -6.8193 -1.9687 -4.4828 H 0 0 0 0 0 0 -8.1736 -0.9169 -4.1790 H 0 0 0 0 0 0 -6.8943 -1.3617 -2.1040 H 0 0 0 0 0 0 -6.8940 0.3434 -2.4841 H 0 0 0 0 0 0 -4.6585 -1.6230 -3.1410 H 0 0 0 0 0 0 -4.8900 -1.0343 -0.6984 H 0 0 0 0 0 0 -4.6419 0.6544 -1.0995 H 0 0 0 0 0 0 -2.8511 -0.9415 0.7148 H 0 0 0 0 0 0 -2.4284 0.6980 0.2422 H 0 0 0 0 0 0 2.1204 1.2537 1.3751 H 0 0 0 0 0 0 2.3409 1.6888 -0.3223 H 0 0 0 0 0 0 0.9716 3.4488 1.8000 H 0 0 0 0 0 0 1.6207 4.0159 -1.1952 H 0 0 0 0 0 0 0.8865 5.1905 0.0146 H 0 0 0 0 0 0 2.9212 4.9621 1.4681 H 0 0 0 0 0 0 3.6538 3.7900 0.2563 H 0 0 0 0 0 0 -8.1892 1.2897 -6.9382 H 0 0 0 0 0 0 -8.2013 0.1105 -8.2371 H 0 0 0 0 0 0 -2.9500 -0.5906 -1.3714 N 0 3 0 0 0 0 -2.5222 0.0189 -2.0557 H 0 0 0 0 0 0 -2.7629 -1.5451 -1.6631 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 46 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 1 46 1 M END > ZINC01549545 > 71.3517 > 6.9285e-05 > 1 > ZINC01549545-323 $$$$ ZINC01551709 3D Structure written by MMmdl. 43 42 0 0 1 0 999 V2000 -7.0615 4.5115 3.6402 C 0 0 0 0 0 0 -6.1862 5.6466 4.0573 N 0 3 0 0 0 0 -4.8032 5.1271 4.3566 C 0 0 0 0 0 0 -3.9740 4.5992 3.1592 C 0 0 0 0 0 0 -2.6907 4.0647 3.6038 N 0 0 0 0 0 0 -1.7926 3.5109 2.7818 C 0 0 0 0 0 0 -1.9782 3.3967 1.5706 O 0 0 0 0 0 0 -0.4955 3.0133 3.3988 C 0 0 0 0 0 0 0.7251 3.2564 2.4850 C 0 0 1 0 0 0 0.8339 4.3185 2.2589 H 0 0 0 0 0 0 1.9531 2.7401 3.1974 C 0 0 0 0 0 0 2.2096 1.5252 3.0482 O 0 0 0 0 0 0 -6.7533 6.3001 5.2916 C 0 0 0 0 0 0 -6.7915 5.4646 6.5966 C 0 0 0 0 0 0 -5.5209 5.4329 7.2140 O 0 0 0 0 0 0 -6.1016 6.6594 2.9437 C 0 0 0 0 0 0 -7.3990 7.4199 2.5668 C 0 0 0 0 0 0 -7.6217 8.4900 3.4597 O 0 0 0 0 0 0 -6.9969 3.6724 4.3336 H 0 0 0 0 0 0 -8.1115 4.8015 3.5920 H 0 0 0 0 0 0 -6.7900 4.1281 2.6561 H 0 0 0 0 0 0 -4.8727 4.3120 5.0775 H 0 0 0 0 0 0 -4.2320 5.9181 4.8480 H 0 0 0 0 0 0 -3.7576 5.3916 2.4408 H 0 0 0 0 0 0 -4.5072 3.8118 2.6238 H 0 0 0 0 0 0 -2.4397 4.1252 4.5834 H 0 0 0 0 0 0 -0.5979 1.9510 3.6287 H 0 0 0 0 0 0 -0.3271 3.5155 4.3538 H 0 0 0 0 0 0 1.4212 2.8300 0.6358 H 0 0 0 0 0 0 0.9274 1.5583 1.5280 H 0 0 0 0 0 0 -6.2283 7.2375 5.4883 H 0 0 0 0 0 0 -7.7872 6.5826 5.0922 H 0 0 0 0 0 0 -7.4736 5.9489 7.2984 H 0 0 0 0 0 0 -7.1759 4.4548 6.4517 H 0 0 0 0 0 0 -5.6151 5.2080 8.1348 H 0 0 0 0 0 0 -5.3185 7.3877 3.1659 H 0 0 0 0 0 0 -5.7828 6.1547 2.0316 H 0 0 0 0 0 0 -7.2743 7.8561 1.5736 H 0 0 0 0 0 0 -8.2773 6.7768 2.5062 H 0 0 0 0 0 0 -8.2401 9.1078 3.0815 H 0 0 0 0 0 0 2.5854 3.5687 3.8707 O 0 5 0 0 0 0 0.6802 2.4974 1.2318 N 0 3 0 0 0 0 -0.2308 2.5535 0.8031 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 13 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 42 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 29 42 1 0 0 0 30 42 1 0 0 0 42 43 1 0 0 0 M CHG 3 2 1 41 -1 42 1 M END > ZINC01551709 > 9_S_42_11_8_10 > -82.6979 > 6.58083e-05 > 1 > 9_S_42_11_8_10 > 9_S_42_11_8_10 > ZINC01551709-324 $$$$ ZINC01551863 3D Structure written by MMmdl. 35 34 0 0 1 0 999 V2000 -2.5879 0.1583 3.0037 C 0 0 0 0 0 0 -2.7020 0.0861 1.4620 C 0 0 1 0 0 0 -1.9027 -0.5757 1.1223 H 0 0 0 0 0 0 -4.0225 -0.5650 0.9836 C 0 0 1 0 0 0 -4.0648 -0.5083 -0.1056 H 0 0 0 0 0 0 -4.1905 -2.0359 1.3876 C 0 0 0 0 0 0 -5.1139 0.1669 1.4967 O 0 0 0 0 0 0 -2.4637 1.4532 0.7595 C 0 0 2 0 0 0 -2.6157 1.3534 -0.3168 H 0 0 0 0 0 0 -1.0516 2.0158 0.9666 C 0 0 0 0 0 0 -0.9089 3.0531 1.6197 O 0 0 0 0 0 0 -0.0540 1.3443 0.3984 N 0 0 0 0 0 0 1.2912 1.7375 0.0194 C 0 0 1 0 0 0 1.3783 3.1994 -0.4754 C 0 0 0 0 0 0 2.2781 1.4789 1.1888 C 0 0 0 0 0 0 3.6337 1.5860 0.7940 O 0 0 0 0 0 0 1.5610 0.8130 -1.1973 C 0 0 0 0 0 0 2.7315 0.7688 -1.6335 O 0 0 0 0 0 0 -3.3758 2.4186 1.2527 O 0 0 0 0 0 0 -2.6699 -0.8281 3.4572 H 0 0 0 0 0 0 -1.6282 0.5700 3.3155 H 0 0 0 0 0 0 -3.3684 0.7852 3.4351 H 0 0 0 0 0 0 -4.2579 -2.1564 2.4684 H 0 0 0 0 0 0 -5.1019 -2.4514 0.9572 H 0 0 0 0 0 0 -3.3542 -2.6382 1.0320 H 0 0 0 0 0 0 -4.8465 1.0856 1.4648 H 0 0 0 0 0 0 -0.2673 0.5684 -0.2400 H 0 0 0 0 0 0 1.2038 3.9104 0.3307 H 0 0 0 0 0 0 2.3688 3.4101 -0.8808 H 0 0 0 0 0 0 0.6557 3.3951 -1.2678 H 0 0 0 0 0 0 2.0860 2.1616 2.0165 H 0 0 0 0 0 0 2.1285 0.4682 1.5705 H 0 0 0 0 0 0 3.6390 1.2660 -0.1185 H 0 0 0 0 0 0 -2.7869 3.0789 1.6187 H 0 0 0 0 0 0 0.5960 0.1267 -1.6244 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC01551863 > 2_S_8_4_1_3 > 4_R_7_2_6_5 > 8_R_19_10_2_9 > 13_S_12_17_15_14 > -39.5546 > 5.58318e-05 > 1 > 2_S_8_4_1_3 > 4_R_7_2_6_5 > 8_R_19_10_2_9 > 13_S_12_17_15_14 > 2_S_8_4_1_3 > 4_R_7_2_6_5 > 8_R_19_10_2_9 > 13_S_12_17_15_14 > ZINC01551863-325 $$$$ ZINC01552230 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -1.9805 7.6618 -3.8801 C 0 0 0 0 0 0 -2.0115 6.1267 -3.9227 C 0 0 0 0 0 0 -1.7589 5.6188 -5.3536 C 0 0 0 0 0 0 -1.1935 4.1385 -2.6363 C 0 0 0 0 0 0 -0.1899 3.6877 -1.5645 C 0 0 0 0 0 0 -0.2952 2.2505 -1.3322 N 0 0 2 0 0 0 0.6546 1.5894 -0.0686 S 0 0 0 0 0 0 0.7855 0.1623 -0.3785 O 0 0 0 0 0 0 1.8279 2.4659 0.0505 O 0 0 0 0 0 0 -0.3808 1.7924 1.3801 C 0 0 0 0 0 0 0.0341 2.6236 2.4374 C 0 0 0 0 0 0 -0.7883 2.7705 3.5725 C 0 0 0 0 0 0 -2.0220 2.0833 3.6571 C 0 0 0 0 0 0 -2.4328 1.2648 2.5812 C 0 0 0 0 0 0 -1.6137 1.1174 1.4438 C 0 0 0 0 0 0 -2.8272 2.1893 4.7300 N 0 0 0 0 0 0 -2.4280 2.5465 6.3677 S 0 0 0 0 0 0 -3.4998 1.9304 7.1561 O 0 0 0 0 0 0 -1.0201 2.1758 6.5517 O 0 0 0 0 0 0 -2.5939 4.3544 6.4523 C 0 0 0 0 0 0 -1.0114 8.0619 -4.1833 H 0 0 0 0 0 0 -2.7264 8.0847 -4.5561 H 0 0 0 0 0 0 -2.2056 8.0469 -2.8842 H 0 0 0 0 0 0 -3.0112 5.8126 -3.6144 H 0 0 0 0 0 0 -1.8765 4.5382 -5.4405 H 0 0 0 0 0 0 -2.4726 6.0612 -6.0515 H 0 0 0 0 0 0 -0.7614 5.8784 -5.7117 H 0 0 0 0 0 0 -1.0538 3.5428 -3.5395 H 0 0 0 0 0 0 -2.2116 3.9543 -2.2872 H 0 0 0 0 0 0 -0.3594 4.2093 -0.6201 H 0 0 0 0 0 0 0.8347 3.9100 -1.8720 H 0 0 0 0 0 0 -0.1167 1.6763 -2.1576 H 0 0 0 0 0 0 0.9886 3.1274 2.3870 H 0 0 0 0 0 0 -0.4450 3.3950 4.3843 H 0 0 0 0 0 0 -3.3695 0.7271 2.6258 H 0 0 0 0 0 0 -1.9122 0.4743 0.6286 H 0 0 0 0 0 0 -3.6415 1.5939 4.7064 H 0 0 0 0 0 0 -3.6141 4.6319 6.1983 H 0 0 0 0 0 0 -2.3794 4.6602 7.4754 H 0 0 0 0 0 0 -1.8827 4.8189 5.7759 H 0 0 0 0 0 0 -1.0273 5.5742 -2.9605 N 0 3 0 0 0 0 -1.1219 6.0917 -2.0972 H 0 0 0 0 0 0 -0.0946 5.7308 -3.3185 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 41 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 4 41 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC01552230 > -43.9409 > 4.51471e-05 > 1 > 6_R_7_5_32 > 6_R_7_5_32 > ZINC01552230-326 $$$$ ZINC01552523 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.1315 2.0163 0.5094 C 0 0 0 0 0 0 0.4507 1.9248 -0.9033 C 0 0 0 0 0 0 -0.6105 1.7906 -1.8331 O 0 0 0 0 0 0 -0.3334 1.7018 -3.1409 C 0 0 0 0 0 0 0.8000 1.6923 -3.6255 O 0 0 0 0 0 0 -1.6173 1.5911 -3.9616 C 0 0 2 0 0 0 -2.2769 2.4197 -3.6985 H 0 0 0 0 0 0 -2.3328 0.2323 -3.6924 C 0 0 0 0 0 0 -3.5270 0.1215 -4.6004 C 0 0 0 0 0 0 -3.3969 -0.5840 -5.8156 C 0 0 0 0 0 0 -4.0801 -0.1034 -6.9451 C 0 0 0 0 0 0 -4.8400 1.0752 -6.8241 C 0 0 0 0 0 0 -5.2009 1.5722 -5.5541 C 0 0 0 0 0 0 -4.5712 1.0500 -4.4178 C 0 0 0 0 0 0 -5.9259 2.7190 -5.4347 O 0 0 0 0 0 0 -4.9311 1.8932 -7.9057 O 0 0 0 0 0 0 -3.9292 3.1769 -7.8316 P 0 0 0 0 0 0 -4.7234 4.1975 -7.0524 O 0 0 0 0 0 0 0.6617 2.1224 1.2495 H 0 0 0 0 0 0 -0.7941 2.8771 0.6051 H 0 0 0 0 0 0 -0.7038 1.1223 0.7579 H 0 0 0 0 0 0 1.1229 1.0688 -0.9794 H 0 0 0 0 0 0 1.0317 2.8204 -1.1294 H 0 0 0 0 0 0 -1.6588 -0.6103 -3.8530 H 0 0 0 0 0 0 -2.6704 0.1740 -2.6564 H 0 0 0 0 0 0 -2.6242 -1.3230 -5.9623 H 0 0 0 0 0 0 -3.8290 -0.4657 -7.9305 H 0 0 0 0 0 0 -4.6964 1.5845 -3.4884 H 0 0 0 0 0 0 -5.5779 3.3573 -6.1135 H 0 0 0 0 0 0 -0.5303 2.5072 -5.4573 H 0 0 0 0 0 0 -0.9116 0.9512 -5.8294 H 0 0 0 0 0 0 -2.7136 2.7238 -7.0223 O 0 5 0 0 0 0 -3.5657 3.5773 -9.2313 O 0 5 0 0 0 0 -1.2212 1.7846 -5.3739 N 0 3 0 0 0 0 -1.9984 2.1672 -6.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 30 34 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 M CHG 3 32 -1 33 -1 34 1 M END > ZINC01552523 > 6_S_34_4_8_7 > -236.829 > 9.57485e-05 > 1 > 6_S_34_4_8_7 > 6_S_34_4_8_7 > ZINC01552523-327 $$$$ ZINC01552746 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.3903 -2.4843 0.7660 C 0 0 0 0 0 0 -0.8883 -2.1062 0.6485 N 0 0 0 0 0 0 -1.1710 -0.8435 0.2674 C 0 0 0 0 0 0 -0.1080 0.0514 0.0018 C 0 0 0 0 0 0 1.1941 -0.4913 0.1686 C 0 0 0 0 0 0 1.4958 -1.7642 0.5544 N 0 0 0 0 0 0 2.0567 0.5449 -0.1434 N 0 0 0 0 0 0 1.2427 1.6115 -0.4628 C 0 0 0 0 0 0 -0.0426 1.3808 -0.3953 N 0 0 0 0 0 0 3.5084 0.5334 -0.1307 C 0 0 0 0 0 0 4.0891 0.5471 -1.5535 C 0 0 0 0 0 0 5.6234 0.6016 -1.5622 C 0 0 0 0 0 0 6.2026 0.6480 -2.9833 C 0 0 0 0 0 0 7.7345 0.7592 -2.9881 C 0 0 0 0 0 0 8.3198 0.8261 -4.4114 C 0 0 0 0 0 0 9.8354 1.0479 -4.4338 C 0 0 0 0 0 0 10.5339 0.6601 -3.4949 O 0 0 0 0 0 0 10.3134 1.6727 -5.5218 N 0 0 0 0 0 0 11.5986 1.9899 -5.7795 O 0 5 0 0 0 0 -2.4551 -0.4941 0.1577 N 0 0 0 0 0 0 0.5513 -3.5090 1.0721 H 0 0 0 0 0 0 1.6405 2.5746 -0.7530 H 0 0 0 0 0 0 3.8526 1.4003 0.4346 H 0 0 0 0 0 0 3.8527 -0.3493 0.4110 H 0 0 0 0 0 0 3.7533 -0.3419 -2.0899 H 0 0 0 0 0 0 3.6991 1.4042 -2.1036 H 0 0 0 0 0 0 5.9593 1.4798 -1.0091 H 0 0 0 0 0 0 6.0243 -0.2656 -1.0352 H 0 0 0 0 0 0 5.9019 -0.2458 -3.5318 H 0 0 0 0 0 0 5.7809 1.4978 -3.5216 H 0 0 0 0 0 0 8.0395 1.6491 -2.4349 H 0 0 0 0 0 0 8.1654 -0.0922 -2.4588 H 0 0 0 0 0 0 8.1082 -0.0957 -4.9528 H 0 0 0 0 0 0 7.8449 1.6368 -4.9646 H 0 0 0 0 0 0 9.6204 1.9253 -6.2094 H 0 0 0 0 0 0 -2.6679 0.4479 -0.1356 H 0 0 0 0 0 0 -3.1731 -1.1727 0.3486 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M CHG 1 19 -1 M END > ZINC01552746 > -2.6534 > 7.11761e-05 > 1 > ZINC01552746-328 $$$$ ZINC01554523 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -8.6670 4.1981 8.2469 C 0 0 0 0 0 0 -8.7978 3.6723 6.5091 S 0 0 0 0 0 0 -9.4819 4.7428 5.7718 O 0 0 0 0 0 0 -9.3325 2.3042 6.4989 O 0 0 0 0 0 0 -7.1047 3.6052 5.9327 C 0 0 0 0 0 0 -6.3719 2.4090 6.0542 C 0 0 0 0 0 0 -5.0356 2.3597 5.6095 C 0 0 0 0 0 0 -4.4333 3.5081 5.0486 C 0 0 0 0 0 0 -5.1683 4.7111 4.9505 C 0 0 0 0 0 0 -6.5048 4.7600 5.3947 C 0 0 0 0 0 0 -3.0004 3.4487 4.5465 C 0 0 0 0 0 0 -2.8698 2.6593 3.2257 C 0 0 2 0 0 0 -3.1616 1.6253 3.4209 H 0 0 0 0 0 0 -1.4355 2.7059 2.6579 C 0 0 1 0 0 0 -0.6880 2.5133 3.4300 H 0 0 0 0 0 0 -1.2321 1.7095 1.5013 C 0 0 0 0 0 0 -2.1821 1.0279 1.1119 O 0 0 0 0 0 0 -0.0362 1.7694 0.9223 N 0 0 0 0 0 0 0.2241 2.1071 -0.4696 C 0 0 0 0 0 0 1.2373 1.1597 -1.1305 C 0 0 0 0 0 0 0.0469 0.4101 -1.7513 C 0 0 0 0 0 0 -0.7837 1.6887 -1.5658 C 0 0 0 0 0 0 0.6625 3.5831 -0.4450 C 0 0 0 0 0 0 0.7167 4.2142 -1.5127 O 0 0 0 0 0 0 -1.3182 4.0388 2.1688 O 0 0 0 0 0 0 -8.1914 5.1753 8.2890 H 0 0 0 0 0 0 -9.6730 4.2589 8.6577 H 0 0 0 0 0 0 -8.0862 3.4631 8.7992 H 0 0 0 0 0 0 -6.8456 1.5353 6.4811 H 0 0 0 0 0 0 -4.4826 1.4354 5.7081 H 0 0 0 0 0 0 -4.7167 5.6067 4.5444 H 0 0 0 0 0 0 -7.0791 5.6738 5.3227 H 0 0 0 0 0 0 -2.3784 2.9880 5.3160 H 0 0 0 0 0 0 -2.6154 4.4640 4.4294 H 0 0 0 0 0 0 0.5791 2.4422 1.3848 H 0 0 0 0 0 0 1.8522 1.6599 -1.8824 H 0 0 0 0 0 0 1.8475 0.5736 -0.4436 H 0 0 0 0 0 0 -0.3048 -0.4145 -1.1293 H 0 0 0 0 0 0 0.1904 0.1060 -2.7884 H 0 0 0 0 0 0 -1.8186 1.5320 -1.2735 H 0 0 0 0 0 0 -0.7335 2.3306 -2.4481 H 0 0 0 0 0 0 -0.4852 4.1282 1.6491 H 0 0 0 0 0 0 -4.6881 3.4085 2.5467 H 0 0 0 0 0 0 -3.2764 4.0473 1.8849 H 0 0 0 0 0 0 0.8113 4.0719 0.7076 O 0 5 0 0 0 0 -3.7679 3.2102 2.1909 N 0 3 0 0 0 0 -3.7781 2.5615 1.4130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 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 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 46 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 22 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 25 42 1 0 0 0 43 46 1 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 M CHG 2 45 -1 46 1 M END > ZINC01554523 > 12_R_46_14_11_13 > 14_S_25_16_12_15 > -114.237 > 5.25873e-05 > 1 > 12_R_46_14_11_13 > 14_S_25_16_12_15 > 12_R_46_14_11_13 > 14_S_25_16_12_15 > ZINC01554523-329 $$$$ ZINC01554524 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -0.1793 2.6094 9.3527 C 0 0 0 0 0 0 -0.1143 3.7829 7.9626 S 0 0 0 0 0 0 1.2864 4.1952 7.8008 O 0 0 0 0 0 0 -1.1645 4.7857 8.1846 O 0 0 0 0 0 0 -0.5729 2.8039 6.5357 C 0 0 0 0 0 0 -1.9298 2.6794 6.1810 C 0 0 0 0 0 0 -2.2929 1.8843 5.0755 C 0 0 0 0 0 0 -1.2991 1.2121 4.3293 C 0 0 0 0 0 0 0.0591 1.3306 4.7006 C 0 0 0 0 0 0 0.4222 2.1248 5.8067 C 0 0 0 0 0 0 -1.6904 0.3634 3.1303 C 0 0 0 0 0 0 -2.1636 1.2024 1.9254 C 0 0 2 0 0 0 -3.0476 1.7624 2.2366 H 0 0 0 0 0 0 -2.5353 0.2873 0.7236 C 0 0 1 0 0 0 -3.0660 -0.5943 1.0862 H 0 0 0 0 0 0 -3.4897 0.9738 -0.2733 C 0 0 0 0 0 0 -4.5197 1.4973 0.1400 O 0 0 0 0 0 0 -3.0568 1.0553 -1.5422 N 0 0 0 0 0 0 -2.6774 2.3230 -2.1924 C 0 0 0 0 0 0 -3.8253 3.3692 -2.2573 C 0 0 0 0 0 0 -4.9719 2.9153 -3.1783 C 0 0 0 0 0 0 -4.4584 2.6070 -4.5933 C 0 0 0 0 0 0 -3.3267 1.5682 -4.5579 C 0 0 0 0 0 0 -2.1826 2.0151 -3.6273 C 0 0 0 0 0 0 -1.4819 2.8284 -1.3460 C 0 0 0 0 0 0 -1.7064 3.6795 -0.4592 O 0 0 0 0 0 0 -1.3335 -0.1448 0.0880 O 0 0 0 0 0 0 0.5295 1.8047 9.1718 H 0 0 0 0 0 0 0.0919 3.1460 10.2596 H 0 0 0 0 0 0 -1.1907 2.2196 9.4411 H 0 0 0 0 0 0 -2.6814 3.2011 6.7575 H 0 0 0 0 0 0 -3.3382 1.7960 4.8113 H 0 0 0 0 0 0 0.8320 0.8116 4.1497 H 0 0 0 0 0 0 1.4583 2.2236 6.1004 H 0 0 0 0 0 0 -2.4840 -0.3193 3.4388 H 0 0 0 0 0 0 -0.8515 -0.2721 2.8395 H 0 0 0 0 0 0 -2.3242 0.3805 -1.7084 H 0 0 0 0 0 0 -4.2140 3.6000 -1.2655 H 0 0 0 0 0 0 -3.4235 4.3131 -2.6287 H 0 0 0 0 0 0 -5.7401 3.6877 -3.2201 H 0 0 0 0 0 0 -5.4489 2.0300 -2.7553 H 0 0 0 0 0 0 -4.0986 3.5253 -5.0595 H 0 0 0 0 0 0 -5.2775 2.2452 -5.2157 H 0 0 0 0 0 0 -2.9423 1.4040 -5.5649 H 0 0 0 0 0 0 -3.7225 0.6096 -4.2203 H 0 0 0 0 0 0 -1.7144 2.9083 -4.0447 H 0 0 0 0 0 0 -1.4008 1.2539 -3.6119 H 0 0 0 0 0 0 -0.9955 0.5883 -0.4600 H 0 0 0 0 0 0 -0.8361 2.7677 2.3324 H 0 0 0 0 0 0 -0.3539 1.7418 1.1074 H 0 0 0 0 0 0 -0.5553 1.9994 -1.1834 O 0 5 0 0 0 0 -1.1327 2.1989 1.5607 N 0 3 0 0 0 0 -1.4691 2.8304 0.8013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 52 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 27 48 1 0 0 0 49 52 1 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 M CHG 2 51 -1 52 1 M END > ZINC01554524 > 12_R_52_14_11_13 > 14_S_27_16_12_15 > -144.081 > 9.97295e-05 > 1 > 12_R_52_14_11_13 > 14_S_27_16_12_15 > 12_R_52_14_11_13 > 14_S_27_16_12_15 > ZINC01554524-330 $$$$ ZINC01554525 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.6755 -5.0186 -5.5472 C 0 0 0 0 0 0 1.4127 -5.0211 -3.7460 S 0 0 0 0 0 0 2.7319 -5.1006 -3.1050 O 0 0 0 0 0 0 0.3810 -6.0238 -3.4496 O 0 0 0 0 0 0 0.7275 -3.4062 -3.3907 C 0 0 0 0 0 0 -0.6674 -3.2169 -3.4204 C 0 0 0 0 0 0 -1.2057 -1.9429 -3.1498 C 0 0 0 0 0 0 -0.3478 -0.8600 -2.8543 C 0 0 0 0 0 0 1.0521 -1.0530 -2.8485 C 0 0 0 0 0 0 1.5902 -2.3270 -3.1190 C 0 0 0 0 0 0 -0.9287 0.5079 -2.5374 C 0 0 0 0 0 0 -1.5926 0.5589 -1.1444 C 0 0 2 0 0 0 -2.4418 -0.1276 -1.1480 H 0 0 0 0 0 0 -2.0668 1.9789 -0.7764 C 0 0 1 0 0 0 -2.6108 2.4481 -1.5988 H 0 0 0 0 0 0 -2.9500 1.9942 0.4815 C 0 0 0 0 0 0 -3.1470 0.9522 1.1093 O 0 0 0 0 0 0 -3.3097 3.2110 0.8713 N 0 0 0 0 0 0 -3.0989 3.8687 2.1560 C 0 0 0 0 0 0 -2.5182 3.0095 3.3163 C 0 0 0 0 0 0 -3.6979 2.7279 4.2466 C 0 0 0 0 0 0 -4.5312 4.0030 4.1649 C 0 0 0 0 0 0 -4.4357 4.4344 2.6977 C 0 0 0 0 0 0 -2.1071 5.0006 1.7684 C 0 0 0 0 0 0 -1.8411 5.8766 2.6080 O 0 0 0 0 0 0 -0.8621 2.6891 -0.5043 O 0 0 0 0 0 0 2.3713 -4.2235 -5.8052 H 0 0 0 0 0 0 2.0952 -5.9825 -5.8285 H 0 0 0 0 0 0 0.7207 -4.8716 -6.0468 H 0 0 0 0 0 0 -1.3140 -4.0549 -3.6431 H 0 0 0 0 0 0 -2.2788 -1.8095 -3.1759 H 0 0 0 0 0 0 1.7256 -0.2304 -2.6467 H 0 0 0 0 0 0 2.6598 -2.4885 -3.1150 H 0 0 0 0 0 0 -1.6604 0.7644 -3.3055 H 0 0 0 0 0 0 -0.1438 1.2629 -2.6184 H 0 0 0 0 0 0 -2.9635 3.9393 0.2392 H 0 0 0 0 0 0 -1.9968 2.1039 3.0179 H 0 0 0 0 0 0 -1.7843 3.5936 3.8765 H 0 0 0 0 0 0 -3.3843 2.4964 5.2648 H 0 0 0 0 0 0 -4.2732 1.8823 3.8672 H 0 0 0 0 0 0 -4.0808 4.7729 4.7942 H 0 0 0 0 0 0 -5.5600 3.8610 4.4963 H 0 0 0 0 0 0 -4.5043 5.5204 2.6066 H 0 0 0 0 0 0 -5.2791 4.0203 2.1448 H 0 0 0 0 0 0 -1.0885 3.5727 -0.1363 H 0 0 0 0 0 0 -0.1469 -0.7050 -0.3491 H 0 0 0 0 0 0 -0.0443 0.9369 0.0188 H 0 0 0 0 0 0 -1.6095 4.9255 0.6092 O 0 5 0 0 0 0 -0.6504 0.1281 -0.0936 N 0 3 0 0 0 0 -1.1814 0.0205 0.7628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 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 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 49 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 26 45 1 0 0 0 46 49 1 0 0 0 47 49 1 0 0 0 49 50 1 0 0 0 M CHG 2 48 -1 49 1 M END > ZINC01554525 > 12_R_49_14_11_13 > 14_S_26_16_12_15 > -105.573 > 8.94042e-05 > 1 > 12_R_49_14_11_13 > 14_S_26_16_12_15 > 12_R_49_14_11_13 > 14_S_26_16_12_15 > ZINC01554525-331 $$$$ ZINC01554527 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.5653 2.0512 6.0213 C 0 0 0 0 0 0 -2.7595 3.4105 4.8264 S 0 0 0 0 0 0 -2.0230 4.5666 5.3557 O 0 0 0 0 0 0 -4.1907 3.5195 4.5155 O 0 0 0 0 0 0 -1.9096 2.8320 3.3604 C 0 0 0 0 0 0 -2.5918 2.0296 2.4266 C 0 0 0 0 0 0 -1.9112 1.5426 1.2925 C 0 0 0 0 0 0 -0.5469 1.8611 1.0902 C 0 0 0 0 0 0 0.1306 2.6580 2.0404 C 0 0 0 0 0 0 -0.5481 3.1391 3.1776 C 0 0 0 0 0 0 0.2040 1.3539 -0.1354 C 0 0 0 0 0 0 -0.5311 1.6084 -1.4696 C 0 0 2 0 0 0 -1.4319 1.0012 -1.4368 H 0 0 0 0 0 0 0.3257 1.1738 -2.6932 C 0 0 1 0 0 0 0.7321 0.1724 -2.5417 H 0 0 0 0 0 0 -0.3829 1.1756 -4.0629 C 0 0 0 0 0 0 0.2212 1.6514 -5.0252 O 0 0 0 0 0 0 -1.6516 0.7636 -4.1125 N 0 0 0 0 0 0 -2.6866 1.5668 -4.6525 C 0 0 0 0 0 0 -3.6711 1.0120 -5.6473 C 0 0 0 0 0 0 -2.7385 2.1483 -6.0429 C 0 0 0 0 0 0 -3.2454 2.3043 -3.4414 C 0 0 0 0 0 0 -2.7773 3.4481 -3.2700 O 0 0 0 0 0 0 1.3911 2.1029 -2.7775 O 0 0 0 0 0 0 -1.5060 1.8881 6.2044 H 0 0 0 0 0 0 -3.0629 2.3408 6.9446 H 0 0 0 0 0 0 -3.0292 1.1551 5.6155 H 0 0 0 0 0 0 -3.6367 1.7988 2.5834 H 0 0 0 0 0 0 -2.4592 0.9303 0.5878 H 0 0 0 0 0 0 1.1757 2.9045 1.9114 H 0 0 0 0 0 0 -0.0362 3.7487 3.9094 H 0 0 0 0 0 0 0.3766 0.2840 -0.0096 H 0 0 0 0 0 0 1.1942 1.8123 -0.1628 H 0 0 0 0 0 0 -2.0486 0.3790 -3.2626 H 0 0 0 0 0 0 -3.4695 0.0291 -6.0663 H 0 0 0 0 0 0 -4.7233 1.2517 -5.5025 H 0 0 0 0 0 0 -3.1639 3.1449 -6.1454 H 0 0 0 0 0 0 -1.9209 1.9174 -6.7219 H 0 0 0 0 0 0 1.5743 2.1513 -3.7177 H 0 0 0 0 0 0 -0.1346 3.5764 -1.8764 H 0 0 0 0 0 0 -1.6860 3.1465 -2.2835 H 0 0 0 0 0 0 -3.5195 1.5557 -2.4803 O 0 5 0 0 0 0 -0.9240 3.0298 -1.5742 N 0 3 0 0 0 0 -1.3180 3.3597 -0.7106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 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 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 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 21 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 24 39 1 0 0 0 40 43 1 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC01554527 > 12_R_43_14_11_13 > 14_S_24_16_12_15 > -144.509 > 4.6265e-05 > 1 > 12_R_43_14_11_13 > 14_S_24_16_12_15 > 12_R_43_14_11_13 > 14_S_24_16_12_15 > ZINC01554527-332 $$$$ ZINC01554528 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 4.0117 2.2175 -2.0686 C 0 0 0 0 0 0 2.7078 2.9998 -2.3659 C 0 0 0 0 0 0 2.9747 4.1887 -3.3070 C 0 0 0 0 0 0 2.0026 3.4782 -1.0789 C 0 0 0 0 0 0 0.9053 4.0504 -1.2621 O 0 0 0 0 0 0 1.5904 2.2168 -2.8835 N 0 0 0 0 0 0 1.4291 0.8912 -2.8730 C 0 0 0 0 0 0 2.2992 0.0779 -3.1837 O 0 0 0 0 0 0 0.1029 0.3455 -2.3084 C 0 0 2 0 0 0 -0.5696 0.2061 -3.1566 H 0 0 0 0 0 0 -0.5858 1.1906 -1.1986 C 0 0 1 0 0 0 -0.6848 2.2198 -1.5363 H 0 0 0 0 0 0 -2.0181 0.6914 -0.9092 C 0 0 0 0 0 0 -2.6936 1.4047 0.2556 C 0 0 0 0 0 0 -3.2850 0.6445 1.2898 C 0 0 0 0 0 0 -3.9093 1.2886 2.3764 C 0 0 0 0 0 0 -3.9333 2.6948 2.4350 C 0 0 0 0 0 0 -3.3577 3.4620 1.4047 C 0 0 0 0 0 0 -2.7392 2.8180 0.3143 C 0 0 0 0 0 0 -4.7616 3.5110 3.7965 S 0 0 0 0 0 0 -4.8364 2.5655 4.9187 O 0 0 0 0 0 0 -4.1517 4.8345 3.9787 O 0 0 0 0 0 0 -6.4593 3.7733 3.1946 C 0 0 0 0 0 0 0.3917 -0.9127 -1.7272 O 0 0 0 0 0 0 4.4409 1.8056 -2.9817 H 0 0 0 0 0 0 4.7583 2.8730 -1.6199 H 0 0 0 0 0 0 3.8594 1.3908 -1.3741 H 0 0 0 0 0 0 2.0831 4.7973 -3.4654 H 0 0 0 0 0 0 3.7430 4.8442 -2.8959 H 0 0 0 0 0 0 3.3179 3.8464 -4.2830 H 0 0 0 0 0 0 0.7865 2.7879 -2.6286 H 0 0 0 0 0 0 -2.6393 0.8241 -1.7963 H 0 0 0 0 0 0 -2.0057 -0.3824 -0.7140 H 0 0 0 0 0 0 -3.2717 -0.4365 1.2593 H 0 0 0 0 0 0 -4.3650 0.7142 3.1711 H 0 0 0 0 0 0 -3.3885 4.5417 1.4618 H 0 0 0 0 0 0 -2.3013 3.4294 -0.4644 H 0 0 0 0 0 0 -6.9080 2.8095 2.9662 H 0 0 0 0 0 0 -7.0230 4.2695 3.9820 H 0 0 0 0 0 0 -6.4268 4.4033 2.3087 H 0 0 0 0 0 0 0.5753 0.2498 0.1890 H 0 0 0 0 0 0 1.0330 1.8316 -0.0485 H 0 0 0 0 0 0 1.1420 -1.2263 -2.2349 H 0 0 0 0 0 0 2.1958 2.7816 -0.0589 O 0 5 0 0 0 0 0.2191 1.1804 0.0404 N 0 3 0 0 0 0 -0.3152 1.5214 0.8203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 45 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 43 1 0 0 0 41 45 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 M CHG 2 44 -1 45 1 M END > ZINC01554528 > 9_S_24_7_11_10 > 11_R_45_9_13_12 > -151.564 > 6.97722e-05 > 1 > 9_S_24_7_11_10 > 11_R_45_9_13_12 > 9_S_24_7_11_10 > 11_R_45_9_13_12 > ZINC01554528-333 $$$$ ZINC01554593 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 7.4810 5.2465 1.5384 C 0 0 0 0 0 0 6.4664 5.9588 0.7805 N 0 0 0 0 0 0 5.0741 5.5607 1.0334 C 0 0 0 0 0 0 4.1964 5.9552 -0.1709 C 0 0 2 0 0 0 4.6228 5.4583 -1.0400 H 0 0 0 0 0 0 4.3513 7.4515 -0.4389 C 0 0 2 0 0 0 4.0517 8.0148 0.4473 H 0 0 0 0 0 0 3.3140 7.6868 -1.5374 C 0 0 0 0 0 0 2.1021 6.8772 -1.0353 C 0 0 2 0 0 0 1.4789 7.5312 -0.4210 H 0 0 0 0 0 0 2.6605 5.6993 -0.1686 C 0 0 2 0 0 0 2.0590 5.6791 1.2700 C 0 0 0 0 0 0 2.2124 6.6732 2.0032 O 0 0 0 0 0 0 2.1998 4.4080 -0.6806 N 0 0 0 0 0 0 2.8854 3.3492 -1.1087 C 0 0 0 0 0 0 3.7406 3.4009 -1.9907 O 0 0 0 0 0 0 2.6639 2.0518 -0.3365 C 0 0 0 0 0 0 0.9143 1.4696 -0.2696 S 0 0 0 0 0 0 0.9316 0.0629 0.1562 O 0 0 0 0 0 0 0.1980 1.8466 -1.4951 O 0 0 0 0 0 0 0.1728 2.3349 1.0048 N 0 0 0 0 0 0 1.3175 6.4233 -2.1280 O 0 0 0 0 0 0 5.8209 7.7692 -0.6985 C 0 0 0 0 0 0 6.7654 7.0173 -0.0817 C 0 0 0 0 0 0 6.2070 8.8130 -1.6418 C 0 0 0 0 0 0 5.7446 9.9461 -1.7083 O 0 0 0 0 0 0 7.1344 8.4136 -2.5055 N 0 0 0 0 0 0 7.7603 4.3271 1.0232 H 0 0 0 0 0 0 8.3755 5.8564 1.6670 H 0 0 0 0 0 0 7.1093 4.9851 2.5301 H 0 0 0 0 0 0 4.7299 6.0554 1.9433 H 0 0 0 0 0 0 5.0079 4.4859 1.2048 H 0 0 0 0 0 0 3.0782 8.7419 -1.6785 H 0 0 0 0 0 0 3.6758 7.2890 -2.4865 H 0 0 0 0 0 0 1.5310 4.1902 0.0668 H 0 0 0 0 0 0 3.0404 2.1430 0.6797 H 0 0 0 0 0 0 3.2302 1.2683 -0.8337 H 0 0 0 0 0 0 -0.6029 2.8683 0.6209 H 0 0 0 0 0 0 0.7975 3.0602 1.4115 H 0 0 0 0 0 0 1.5041 5.4925 -2.1824 H 0 0 0 0 0 0 7.8233 7.1850 -0.2258 H 0 0 0 0 0 0 7.4361 7.4536 -2.4694 H 0 0 0 0 0 0 7.4286 9.0557 -3.2199 H 0 0 0 0 0 0 1.4783 4.6133 1.6243 O 0 5 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 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 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 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC01554593 > 4_S_11_3_6_5 > 6_S_23_4_8_7 > 9_R_22_11_8_10 > 11_S_14_12_9_4 > -67.9781 > 6.14683e-05 > 1 > 4_S_11_3_6_5 > 6_S_23_4_8_7 > 9_R_22_11_8_10 > 11_S_14_12_9_4 > 4_S_11_3_6_5 > 6_S_23_4_8_7 > 9_R_22_11_8_10 > 11_S_14_12_9_4 > ZINC01554593-334 $$$$ ZINC01554784 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -7.7409 2.5798 2.4133 C 0 0 0 0 0 0 -7.8029 1.4509 3.2709 O 0 0 0 0 0 0 -8.7974 0.5676 3.1493 C 0 0 0 0 0 0 -9.8265 0.7020 2.4860 O 0 0 0 0 0 0 -8.5451 -0.6946 3.9700 C 0 0 0 0 0 0 -7.1653 -1.1055 3.7803 N 0 0 0 0 0 0 -6.6245 -2.2668 4.1524 C 0 0 0 0 0 0 -7.2769 -3.1488 4.7117 O 0 0 0 0 0 0 -5.1289 -2.4825 3.8684 C 0 0 0 0 0 0 -4.5080 -1.3157 3.1115 C 0 0 0 0 0 0 -4.0346 -0.1868 3.8152 C 0 0 0 0 0 0 -3.5711 0.9401 3.1119 C 0 0 0 0 0 0 -3.5686 0.9509 1.7032 C 0 0 0 0 0 0 -4.0067 -0.1903 1.0011 C 0 0 0 0 0 0 -4.4761 -1.3189 1.7000 C 0 0 0 0 0 0 -3.0721 2.1751 0.9457 C 0 0 0 0 0 0 -4.2747 3.5404 0.9888 P 0 0 0 0 0 0 -5.5393 3.0213 0.3353 O 0 0 0 0 0 0 -7.6762 2.2691 1.3701 H 0 0 0 0 0 0 -8.6185 3.2146 2.5323 H 0 0 0 0 0 0 -6.8588 3.1750 2.6450 H 0 0 0 0 0 0 -9.2220 -1.4858 3.6479 H 0 0 0 0 0 0 -8.7327 -0.4905 5.0235 H 0 0 0 0 0 0 -6.5603 -0.4206 3.3279 H 0 0 0 0 0 0 -5.0058 -3.4013 3.2954 H 0 0 0 0 0 0 -4.6063 -2.6242 4.8141 H 0 0 0 0 0 0 -4.0692 -0.1486 4.8929 H 0 0 0 0 0 0 -3.2619 1.8321 3.6403 H 0 0 0 0 0 0 -4.0199 -0.1707 -0.0784 H 0 0 0 0 0 0 -4.8497 -2.1624 1.1407 H 0 0 0 0 0 0 -2.8655 1.9222 -0.0911 H 0 0 0 0 0 0 -2.1360 2.5158 1.3807 H 0 0 0 0 0 0 -3.6318 4.6604 0.1997 O 0 5 0 0 0 0 -4.4767 3.8999 2.4476 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M CHG 2 33 -1 34 -1 M END > ZINC01554784 > -47.4041 > 0.000118792 > 1 > ZINC01554784-335 $$$$ ZINC01554804 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.3639 -1.0336 -3.1370 C 0 0 0 0 0 0 -4.6231 -1.1809 -2.5233 C 0 0 0 0 0 0 -5.3958 -0.0413 -2.2408 C 0 0 0 0 0 0 -4.9196 1.2435 -2.5546 C 0 0 0 0 0 0 -3.6690 1.3924 -3.1847 C 0 0 0 0 0 0 -2.8820 0.2531 -3.4689 C 0 0 0 0 0 0 -1.5037 0.4148 -4.1027 C 0 0 0 0 0 0 -0.4328 0.8121 -3.0774 C 0 0 0 0 0 0 0.6013 1.3588 -3.4499 O 0 0 0 0 0 0 -0.6817 0.5438 -1.7905 N 0 0 0 0 0 0 0.1931 0.8238 -0.6604 C 0 0 1 0 0 0 1.1962 0.4600 -0.8938 H 0 0 0 0 0 0 0.2494 2.3327 -0.3389 C 0 0 0 0 0 0 -1.0720 2.8371 0.2633 C 0 0 0 0 0 0 -1.5732 1.9102 1.3770 C 0 0 0 0 0 0 -2.3473 2.3447 2.2220 O 0 0 0 0 0 0 -1.1728 0.6315 1.4074 N 0 0 0 0 0 0 -0.3501 0.0314 0.5367 C 0 0 0 0 0 0 -0.0820 -1.1596 0.6469 O 0 0 0 0 0 0 -5.6663 2.3093 -2.2240 N 0 0 0 0 0 0 -6.6343 -0.1413 -1.6924 O 0 0 0 0 0 0 -2.7753 -1.9146 -3.3526 H 0 0 0 0 0 0 -5.0020 -2.1631 -2.2809 H 0 0 0 0 0 0 -3.2970 2.3761 -3.4337 H 0 0 0 0 0 0 -1.5484 1.1761 -4.8825 H 0 0 0 0 0 0 -1.1981 -0.5122 -4.5890 H 0 0 0 0 0 0 -1.5406 0.0503 -1.5884 H 0 0 0 0 0 0 1.0579 2.5144 0.3711 H 0 0 0 0 0 0 0.5029 2.9118 -1.2273 H 0 0 0 0 0 0 -0.9502 3.8469 0.6568 H 0 0 0 0 0 0 -1.8429 2.8898 -0.5063 H 0 0 0 0 0 0 -1.5266 0.0654 2.1594 H 0 0 0 0 0 0 -5.2688 3.2126 -2.4387 H 0 0 0 0 0 0 -6.0452 2.2840 -1.2864 H 0 0 0 0 0 0 -7.0493 0.6943 -1.8628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01554804 > 11_S_10_18_13_12 > -69.3103 > 0.000125073 > 1 > 11_S_10_18_13_12 > 11_S_10_18_13_12 > ZINC01554804-336 $$$$ ZINC01555718 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.9608 1.5723 -3.5946 C 0 0 0 0 0 0 -0.2675 0.9235 -2.4056 C 0 0 0 0 0 0 0.6808 0.1643 -2.5804 O 0 0 0 0 0 0 -0.7421 1.2217 -1.1930 N 0 0 0 0 0 0 -0.1965 0.6817 0.0421 C 0 0 0 0 0 0 -0.8217 1.3347 1.2618 C 0 0 0 0 0 0 -0.8621 2.7410 1.3742 C 0 0 0 0 0 0 -1.4448 3.3452 2.5047 C 0 0 0 0 0 0 -1.9949 2.5524 3.5342 C 0 0 0 0 0 0 -1.9425 1.1456 3.4253 C 0 0 0 0 0 0 -1.3596 0.5400 2.2953 C 0 0 0 0 0 0 -2.5550 3.1495 4.6149 N 0 0 0 0 0 0 -1.8751 3.4782 5.7988 C 0 0 0 0 0 0 -2.3791 4.2063 6.7393 N 0 0 0 0 0 0 -3.6625 4.7083 6.5289 C 0 0 0 0 0 0 -4.4651 4.3867 5.5688 N 0 0 0 0 0 0 -4.0380 3.3040 4.6715 C 0 0 0 0 0 0 -4.6387 3.6413 3.2873 C 0 0 0 0 0 0 -4.6945 2.0042 5.1919 C 0 0 0 0 0 0 -4.0969 5.6468 7.4189 N 0 0 0 0 0 0 -0.5927 2.9954 5.9298 N 0 0 0 0 0 0 -0.8968 2.6583 -3.5300 H 0 0 0 0 0 0 -0.4875 1.2588 -4.5257 H 0 0 0 0 0 0 -2.0103 1.2810 -3.6322 H 0 0 0 0 0 0 -1.5314 1.8429 -1.1130 H 0 0 0 0 0 0 -0.3547 -0.3981 0.0622 H 0 0 0 0 0 0 0.8828 0.8434 0.0725 H 0 0 0 0 0 0 -0.4382 3.3624 0.5986 H 0 0 0 0 0 0 -1.4692 4.4224 2.5890 H 0 0 0 0 0 0 -2.3392 0.5278 4.2175 H 0 0 0 0 0 0 -1.3275 -0.5380 2.2288 H 0 0 0 0 0 0 -4.4796 2.8422 2.5628 H 0 0 0 0 0 0 -5.7156 3.8012 3.3519 H 0 0 0 0 0 0 -4.1996 4.5526 2.8802 H 0 0 0 0 0 0 -4.2866 1.7092 6.1596 H 0 0 0 0 0 0 -5.7709 2.1269 5.3165 H 0 0 0 0 0 0 -4.5473 1.1725 4.5045 H 0 0 0 0 0 0 -3.5160 5.9543 8.1794 H 0 0 0 0 0 0 -4.9961 6.0889 7.3507 H 0 0 0 0 0 0 -0.1252 2.4563 5.2178 H 0 0 0 0 0 0 -0.0230 3.1971 6.7358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 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 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01555718 > -73.8575 > 0.000134659 > 1 > ZINC01555718-337 $$$$ ZINC01557753 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.4437 2.0714 -0.4515 C 0 0 0 0 0 0 -1.0891 2.0706 0.0835 N 0 0 0 0 0 0 -0.0649 1.4824 -0.5358 C 0 0 0 0 0 0 -0.1655 0.8897 -1.6032 O 0 0 0 0 0 0 1.0806 1.6029 0.1320 N 0 0 0 0 0 0 2.3375 1.0285 -0.3292 C 0 0 0 0 0 0 3.5069 1.6465 0.4452 C 0 0 2 0 0 0 3.5954 2.7115 0.2208 H 0 0 0 0 0 0 4.8513 0.9506 0.2168 C 0 0 2 0 0 0 4.7265 -0.1340 0.1910 H 0 0 0 0 0 0 5.6084 1.3801 1.4535 C 0 0 1 0 0 0 5.9830 2.4011 1.3466 H 0 0 0 0 0 0 4.4958 1.3454 2.5150 C 0 0 2 0 0 0 4.4855 0.4502 3.1402 H 0 0 0 0 0 0 3.2769 1.5119 1.8481 O 0 0 0 0 0 0 4.6775 2.4841 3.4519 N 0 0 0 0 0 0 3.8267 3.5289 3.7465 C 0 0 0 0 0 0 4.2694 4.3736 4.6425 N 0 0 0 0 0 0 5.5103 3.8576 4.9953 C 0 0 0 0 0 0 5.7742 2.6733 4.2598 C 0 0 0 0 0 0 6.8941 1.8972 4.3429 N 0 0 0 0 0 0 7.7581 2.3919 5.2382 C 0 0 0 0 0 0 7.6402 3.4894 5.9944 N 0 0 0 0 0 0 6.5279 4.2473 5.8983 C 0 0 0 0 0 0 6.4402 5.3363 6.6657 N 0 0 0 0 0 0 6.6574 0.4723 1.7146 O 0 0 0 0 0 0 5.5393 1.4087 -0.9275 O 0 0 0 0 0 0 -2.4699 2.5534 -1.4302 H 0 0 0 0 0 0 -2.8120 1.0507 -0.5667 H 0 0 0 0 0 0 -3.1187 2.6080 0.2147 H 0 0 0 0 0 0 -0.9338 2.5392 0.9593 H 0 0 0 0 0 0 1.1062 2.0719 1.0212 H 0 0 0 0 0 0 2.3030 -0.0521 -0.1837 H 0 0 0 0 0 0 2.4717 1.2009 -1.3996 H 0 0 0 0 0 0 2.8613 3.6469 3.2724 H 0 0 0 0 0 0 8.6759 1.8347 5.3725 H 0 0 0 0 0 0 7.1941 5.5682 7.2912 H 0 0 0 0 0 0 5.6091 5.9049 6.5946 H 0 0 0 0 0 0 7.0267 0.7368 2.5545 H 0 0 0 0 0 0 6.4184 1.0565 -0.8708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC01557753 > 7_R_15_9_6_8 > 9_R_27_11_7_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > -31.8431 > 5.79325e-05 > 1 > 7_R_15_9_6_8 > 9_R_27_11_7_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > 7_R_15_9_6_8 > 9_R_27_11_7_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > ZINC01557753-338 $$$$ ZINC01560520 3D Structure written by MMmdl. 32 31 0 0 1 0 999 V2000 1.4545 9.5208 -6.2359 C 0 0 0 0 0 0 2.2876 10.0106 -5.0487 C 0 0 0 0 0 0 1.8075 9.4004 -3.8621 O 0 0 0 0 0 0 2.4420 9.6443 -2.6974 C 0 0 0 0 0 0 3.4050 10.3897 -2.5662 O 0 0 0 0 0 0 1.8496 8.9284 -1.6762 N 0 0 0 0 0 0 0.8982 7.9334 -1.9424 N 0 0 2 0 0 0 1.5110 6.3496 -1.9104 S 0 0 0 0 0 0 2.3375 6.2072 -0.7028 O 0 0 0 0 0 0 2.0932 6.0507 -3.2207 O 0 0 0 0 0 0 0.0341 5.3057 -1.6849 C 0 0 0 0 0 0 0.3878 3.7995 -1.6498 C 0 0 0 0 0 0 1.1945 3.3171 -0.4090 C 0 0 1 0 0 0 0.8353 3.8038 0.4990 H 0 0 0 0 0 0 1.1580 1.8177 -0.2097 C 0 0 0 0 0 0 1.0642 1.1159 -1.2336 O 0 0 0 0 0 0 3.0098 3.0036 0.2730 H 0 0 0 0 0 0 2.9216 2.9828 -1.3598 H 0 0 0 0 0 0 1.8039 9.9723 -7.1645 H 0 0 0 0 0 0 1.5257 8.4382 -6.3442 H 0 0 0 0 0 0 0.4032 9.7813 -6.1130 H 0 0 0 0 0 0 2.2211 11.0960 -4.9595 H 0 0 0 0 0 0 3.3386 9.7574 -5.1974 H 0 0 0 0 0 0 2.2961 8.9290 -0.7698 H 0 0 0 0 0 0 0.5921 8.1250 -2.9001 H 0 0 0 0 0 0 -0.6359 5.5059 -2.5209 H 0 0 0 0 0 0 -0.4772 5.6205 -0.7749 H 0 0 0 0 0 0 0.9043 3.5182 -2.5697 H 0 0 0 0 0 0 -0.5541 3.2474 -1.6754 H 0 0 0 0 0 0 1.5205 1.4397 0.9205 O 0 5 0 0 0 0 2.6377 3.4879 -0.5340 N 0 3 0 0 0 0 2.8905 4.4658 -0.5534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 17 31 1 0 0 0 18 31 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC01560520 > 13_S_31_15_12_14 > -178.357 > 9.65426e-05 > 1 > 7_R_8_6_25 > 13_S_31_15_12_14 > 7_R_8_6_25 > 13_S_31_15_12_14 > ZINC01560520-339 $$$$ ZINC01565211 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.4751 1.3233 1.4333 C 0 0 0 0 0 0 4.1591 0.5675 1.2432 C 0 0 0 0 0 0 3.4979 1.1019 0.1065 O 0 0 0 0 0 0 2.1796 0.8102 0.0155 C 0 0 0 0 0 0 1.4639 -0.3593 0.1065 C 0 0 0 0 0 0 0.0806 -0.0274 -0.0558 C 0 0 0 0 0 0 -1.1588 -0.6976 -0.0763 C 0 0 0 0 0 0 -2.2842 0.0007 -0.2638 N 0 0 0 0 0 0 -2.2179 1.3189 -0.4277 C 0 0 0 0 0 0 -1.1362 2.0965 -0.4422 N 0 0 0 0 0 0 0.0073 1.3752 -0.2438 C 0 0 0 0 0 0 1.2998 1.8722 -0.1971 N 0 0 0 0 0 0 1.6827 3.3179 -0.3075 C 0 0 1 0 0 0 2.7667 3.3610 -0.1969 H 0 0 0 0 0 0 1.1869 3.9513 -1.6235 C 0 0 1 0 0 0 0.6126 3.2443 -2.2244 H 0 0 0 0 0 0 0.3443 5.1320 -1.1344 C 0 0 2 0 0 0 0.5021 6.0417 -1.7155 H 0 0 0 0 0 0 0.8026 5.3256 0.3198 C 0 0 2 0 0 0 1.7421 5.8825 0.3115 H 0 0 0 0 0 0 1.0659 3.9953 0.7404 O 0 0 0 0 0 0 -0.2124 6.0135 1.2491 C 0 0 0 0 0 0 0.4412 6.5249 2.3968 O 0 0 0 0 0 0 -1.0287 4.8012 -1.2143 O 0 0 0 0 0 0 2.2602 4.4318 -2.4032 O 0 0 0 0 0 0 -1.3103 -2.0151 0.0793 N 0 0 0 0 0 0 1.8814 -1.6999 0.3073 C 0 0 0 0 0 0 2.1801 -2.8030 0.4766 N 0 0 0 0 0 0 6.0230 0.9426 2.2954 H 0 0 0 0 0 0 6.1154 1.2199 0.5570 H 0 0 0 0 0 0 5.2952 2.3866 1.5935 H 0 0 0 0 0 0 3.5412 0.6695 2.1377 H 0 0 0 0 0 0 4.3615 -0.4940 1.0966 H 0 0 0 0 0 0 -3.1623 1.8223 -0.5755 H 0 0 0 0 0 0 -0.6854 6.8479 0.7296 H 0 0 0 0 0 0 -1.0055 5.3210 1.5346 H 0 0 0 0 0 0 -0.2123 6.8445 3.0000 H 0 0 0 0 0 0 -1.1319 3.9251 -0.8325 H 0 0 0 0 0 0 1.9030 4.8152 -3.1910 H 0 0 0 0 0 0 -0.5335 -2.6436 0.2326 H 0 0 0 0 0 0 -2.2346 -2.4187 0.0575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 3 0 0 0 M END > ZINC01565211 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > -58.5333 > 0.000119506 > 1 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > ZINC01565211-340 $$$$ ZINC01566253 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.3066 3.3937 -0.0165 C 0 0 0 0 0 0 2.8738 4.6525 -0.1391 N 0 0 0 0 0 0 1.5491 4.9008 -0.1119 C 0 0 0 0 0 0 0.6502 3.8214 0.0427 C 0 0 0 0 0 0 1.2463 2.5346 0.1522 C 0 0 0 0 0 0 2.5877 2.2771 0.1375 N 0 0 0 0 0 0 0.1992 1.6415 0.2666 N 0 0 0 0 0 0 -0.9165 2.4527 0.3030 C 0 0 0 0 0 0 -0.7289 3.7305 0.1277 N 0 0 0 0 0 0 -2.2151 2.0002 0.5259 N 0 0 0 0 0 0 -2.6710 1.1827 1.6507 C 0 0 0 0 0 0 -4.1599 0.9165 1.4553 C 0 0 0 0 0 0 -4.6208 2.1776 0.7528 C 0 0 0 0 0 0 -3.4156 2.5370 -0.1140 C 0 0 0 0 0 0 0.2798 0.1503 0.3199 C 0 0 2 0 0 0 -0.7442 -0.2048 0.2276 H 0 0 0 0 0 0 1.0043 -0.3193 1.5929 C 0 0 2 0 0 0 1.5362 0.5094 2.0626 H 0 0 0 0 0 0 1.9703 -1.3732 1.0544 C 0 0 2 0 0 0 2.8992 -1.3786 1.6273 H 0 0 0 0 0 0 2.2187 -0.9157 -0.3923 C 0 0 2 0 0 0 3.0063 -0.1637 -0.3791 H 0 0 0 0 0 0 0.9922 -0.3150 -0.7909 O 0 0 0 0 0 0 2.5843 -2.0143 -1.4002 C 0 0 0 0 0 0 3.0389 -1.4036 -2.5877 O 0 0 0 0 0 0 1.3803 -2.6776 1.1397 O 0 0 0 0 0 0 0.1560 -0.9850 2.5052 O 0 0 0 0 0 0 1.1450 6.1680 -0.2261 N 0 0 0 0 0 0 4.3801 3.2652 -0.0490 H 0 0 0 0 0 0 -2.1220 0.2505 1.7634 H 0 0 0 0 0 0 -2.5097 1.7539 2.5664 H 0 0 0 0 0 0 -4.6848 0.7282 2.3923 H 0 0 0 0 0 0 -4.3018 0.0523 0.8048 H 0 0 0 0 0 0 -4.7967 2.9667 1.4854 H 0 0 0 0 0 0 -5.5354 2.0408 0.1751 H 0 0 0 0 0 0 -3.3448 3.6162 -0.2583 H 0 0 0 0 0 0 -3.5071 2.0830 -1.1015 H 0 0 0 0 0 0 3.3849 -2.6445 -1.0120 H 0 0 0 0 0 0 1.7280 -2.6568 -1.6111 H 0 0 0 0 0 0 2.4001 -0.7454 -2.8299 H 0 0 0 0 0 0 2.0356 -3.3248 0.9173 H 0 0 0 0 0 0 0.2443 -1.8976 2.2264 H 0 0 0 0 0 0 0.1536 6.3571 -0.1985 H 0 0 0 0 0 0 1.8262 6.9011 -0.3346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 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 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01566253 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > 14.3578 > 6.28502e-05 > 1 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > ZINC01566253-341 $$$$ ZINC01569744 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -6.3178 8.1301 -5.3523 C 0 0 0 0 0 0 -5.2499 9.0332 -5.5147 C 0 0 0 0 0 0 -3.9220 8.5624 -5.5082 C 0 0 0 0 0 0 -3.6507 7.1857 -5.3495 C 0 0 0 0 0 0 -4.7291 6.2866 -5.1687 C 0 0 0 0 0 0 -6.0571 6.7577 -5.1759 C 0 0 0 0 0 0 -2.2286 6.7033 -5.3309 C 0 0 0 0 0 0 -1.3214 7.4111 -4.8976 O 0 0 0 0 0 0 -2.0353 5.4864 -5.8412 N 0 0 0 0 0 0 -0.7917 4.7294 -5.7909 C 0 0 0 0 0 0 -1.0224 3.4329 -5.0143 C 0 0 0 0 0 0 -2.1536 3.1339 -4.6166 O 0 0 0 0 0 0 0.0517 2.6813 -4.7868 N 0 0 0 0 0 0 0.1340 1.3541 -4.2036 C 0 0 2 0 0 0 -0.7428 0.7723 -4.4920 H 0 0 0 0 0 0 0.2626 1.3981 -2.6680 C 0 0 0 0 0 0 -0.9628 1.9694 -1.9443 C 0 0 0 0 0 0 -0.8551 1.8324 -0.4262 C 0 0 0 0 0 0 -2.0687 2.4481 0.2748 C 0 0 0 0 0 0 1.3477 0.6910 -4.8605 C 0 0 0 0 0 0 2.1060 1.4440 -5.5191 O 0 0 0 0 0 0 -7.3360 8.4913 -5.3595 H 0 0 0 0 0 0 -5.4469 10.0876 -5.6447 H 0 0 0 0 0 0 -3.1036 9.2589 -5.6296 H 0 0 0 0 0 0 -4.5459 5.2320 -5.0163 H 0 0 0 0 0 0 -6.8763 6.0656 -5.0446 H 0 0 0 0 0 0 -2.8484 4.9594 -6.1167 H 0 0 0 0 0 0 0.0165 5.2942 -5.3225 H 0 0 0 0 0 0 -0.4741 4.4884 -6.8056 H 0 0 0 0 0 0 0.9401 2.8511 -5.2644 H 0 0 0 0 0 0 1.1587 1.9604 -2.4012 H 0 0 0 0 0 0 0.4401 0.3777 -2.3233 H 0 0 0 0 0 0 -1.8591 1.4641 -2.3082 H 0 0 0 0 0 0 -1.0730 3.0225 -2.2035 H 0 0 0 0 0 0 -0.7602 0.7748 -0.1731 H 0 0 0 0 0 0 0.0646 2.3189 -0.0957 H 0 0 0 0 0 0 -2.1636 3.5021 0.0059 H 0 0 0 0 0 0 -2.9842 1.9528 -0.0546 H 0 0 0 0 0 0 -2.7531 2.7392 2.1808 H 0 0 0 0 0 0 -1.8787 1.3514 1.9856 H 0 0 0 0 0 0 -1.9450 2.3281 1.7364 N 0 3 0 0 0 0 -1.1096 2.8088 2.0390 H 0 0 0 0 0 0 1.5157 -0.5236 -4.6365 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 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 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 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 39 41 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 M CHG 2 41 1 43 -1 M END > ZINC01569744 > 14_R_13_20_16_15 > -90.1488 > 9.48937e-05 > 1 > 14_R_13_20_16_15 > 14_R_13_20_16_15 > ZINC01569744-342 $$$$ ZINC01569745 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 6.2308 -1.1776 3.4626 C 0 0 0 0 0 0 5.1109 -0.7257 4.4124 C 0 0 0 0 0 0 5.7043 0.0616 5.5934 C 0 0 0 0 0 0 4.0410 0.0791 3.6387 C 0 0 0 0 0 0 2.7685 0.4390 4.4417 C 0 0 1 0 0 0 3.0429 1.0419 5.3077 H 0 0 0 0 0 0 1.7806 1.2736 3.6173 C 0 0 0 0 0 0 1.3760 2.3442 4.0554 O 0 0 0 0 0 0 1.2825 0.6872 2.5212 N 0 0 0 0 0 0 -0.1476 0.4050 2.4088 C 0 0 1 0 0 0 -0.7679 1.1752 2.8728 H 0 0 0 0 0 0 -0.5369 0.1697 0.9357 C 0 0 0 0 0 0 -0.3955 1.3924 0.0442 C 0 0 0 0 0 0 -1.2622 2.4927 0.2120 C 0 0 0 0 0 0 -1.1326 3.6282 -0.6110 C 0 0 0 0 0 0 -0.1369 3.6676 -1.6061 C 0 0 0 0 0 0 0.7301 2.5711 -1.7769 C 0 0 0 0 0 0 0.6017 1.4356 -0.9532 C 0 0 0 0 0 0 -0.2384 -0.9245 3.1783 C 0 0 0 0 0 0 0.6683 -1.7451 2.8819 O 0 0 0 0 0 0 6.7500 -0.3258 3.0209 H 0 0 0 0 0 0 6.9747 -1.7809 3.9846 H 0 0 0 0 0 0 5.8400 -1.7855 2.6453 H 0 0 0 0 0 0 4.6549 -1.6342 4.8075 H 0 0 0 0 0 0 4.9585 0.2980 6.3518 H 0 0 0 0 0 0 6.4877 -0.5122 6.0912 H 0 0 0 0 0 0 6.1521 0.9999 5.2622 H 0 0 0 0 0 0 3.7534 -0.4892 2.7518 H 0 0 0 0 0 0 4.4913 0.9985 3.2584 H 0 0 0 0 0 0 1.7396 -0.1744 2.2492 H 0 0 0 0 0 0 -1.5781 -0.1529 0.8914 H 0 0 0 0 0 0 0.0405 -0.6546 0.5133 H 0 0 0 0 0 0 -2.0255 2.4705 0.9767 H 0 0 0 0 0 0 -1.7967 4.4694 -0.4763 H 0 0 0 0 0 0 -0.0379 4.5391 -2.2366 H 0 0 0 0 0 0 1.4944 2.6009 -2.5395 H 0 0 0 0 0 0 1.2718 0.5995 -1.0895 H 0 0 0 0 0 0 1.7014 -1.2988 4.1298 H 0 0 0 0 0 0 2.5718 -1.3463 5.5643 H 0 0 0 0 0 0 -0.6082 -0.8109 4.3634 O 0 5 0 0 0 0 2.0626 -0.7596 4.9337 N 0 3 0 0 0 0 1.1587 -0.4806 5.3147 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 6 1 0 0 0 5 7 1 0 0 0 5 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 38 41 1 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 M CHG 2 40 -1 41 1 M END > ZINC01569745 > 5_S_41_7_4_6 > 10_S_9_19_12_11 > -120.398 > 0.000140607 > 1 > 5_S_41_7_4_6 > 10_S_9_19_12_11 > 5_S_41_7_4_6 > 10_S_9_19_12_11 > ZINC01569745-343 $$$$ ZINC01570214 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 0.7656 3.4744 -0.7026 C 0 0 0 0 0 0 1.1980 2.1147 -0.1479 C 0 0 0 0 0 0 0.0920 1.2294 -0.1757 O 0 0 0 0 0 0 0.2547 -0.0362 0.2412 C 0 0 0 0 0 0 1.3018 -0.4893 0.7067 O 0 0 0 0 0 0 -1.0640 -0.8266 0.1251 C 0 0 1 0 0 0 -1.7469 -0.3687 0.8401 H 0 0 0 0 0 0 -1.7550 -0.7097 -1.2597 C 0 0 0 0 0 0 -3.1335 -1.3466 -1.3338 C 0 0 0 0 0 0 -3.3112 -2.5648 -2.0281 C 0 0 0 0 0 0 -4.5842 -3.1645 -2.0851 C 0 0 0 0 0 0 -5.6787 -2.5291 -1.4709 C 0 0 0 0 0 0 -5.5124 -1.3118 -0.7821 C 0 0 0 0 0 0 -4.2358 -0.7219 -0.7073 C 0 0 0 0 0 0 -6.5833 -0.7392 -0.2176 N 0 0 0 0 0 0 -6.9042 -3.1119 -1.5878 O 0 0 0 0 0 0 -4.7746 -4.3452 -2.7006 N 0 0 0 0 0 0 -0.9024 -2.2087 0.5990 N 0 0 0 0 0 0 -0.4010 -3.2510 -0.0768 C 0 0 0 0 0 0 -0.0169 -3.1883 -1.2406 O 0 0 0 0 0 0 -0.3204 -4.5695 0.6775 C 0 0 0 0 0 0 0.4141 3.3842 -1.7307 H 0 0 0 0 0 0 -0.0405 3.9032 -0.1070 H 0 0 0 0 0 0 1.5981 4.1780 -0.6948 H 0 0 0 0 0 0 1.5618 2.2224 0.8751 H 0 0 0 0 0 0 2.0148 1.7070 -0.7457 H 0 0 0 0 0 0 -1.8845 0.3425 -1.5161 H 0 0 0 0 0 0 -1.1179 -1.1067 -2.0504 H 0 0 0 0 0 0 -2.4600 -3.0391 -2.4968 H 0 0 0 0 0 0 -4.1030 0.2155 -0.1876 H 0 0 0 0 0 0 -6.4669 -0.2441 0.6513 H 0 0 0 0 0 0 -7.3972 -1.3426 -0.2579 H 0 0 0 0 0 0 -6.7998 -3.7064 -2.3183 H 0 0 0 0 0 0 -5.2967 -5.0172 -2.1550 H 0 0 0 0 0 0 -3.9373 -4.7591 -3.0868 H 0 0 0 0 0 0 -1.1405 -2.3688 1.5635 H 0 0 0 0 0 0 -1.3110 -4.8859 1.0035 H 0 0 0 0 0 0 0.0917 -5.3485 0.0353 H 0 0 0 0 0 0 0.3263 -4.4716 1.5493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01570214 > 6_R_18_4_8_7 > -45.519 > 9.7702e-05 > 1 > 6_R_18_4_8_7 > 6_R_18_4_8_7 > ZINC01570214-344 $$$$ ZINC01570819 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.2032 -2.5663 -2.3111 C 0 0 0 0 0 0 4.1103 -1.3379 -2.4922 C 0 0 0 0 0 0 4.1967 -0.3228 -0.9914 S 0 0 0 0 0 0 2.4394 0.0860 -0.8171 C 0 0 0 0 0 0 1.3653 -1.3607 -0.6019 S 0 0 0 0 0 0 1.7135 -2.2157 -2.1624 C 0 0 0 0 0 0 2.2490 1.1374 0.3026 C 0 0 2 0 0 0 3.0520 1.8653 0.1633 H 0 0 0 0 0 0 2.4516 0.5638 1.7307 C 0 0 0 0 0 0 2.7110 1.6412 2.7848 C 0 0 0 0 0 0 1.8310 2.4266 3.1160 O 0 0 0 0 0 0 3.9170 1.6965 3.3355 N 0 0 0 0 0 0 0.9793 1.9191 0.1355 N 0 0 0 0 0 0 -0.3264 1.6508 0.7764 C 0 0 1 0 0 0 -0.1803 1.5521 1.8515 H 0 0 0 0 0 0 -1.1279 2.8699 0.3409 C 0 0 2 0 0 0 -1.3042 3.5202 1.1987 H 0 0 0 0 0 0 -2.4027 2.2770 -0.2595 C 0 0 1 0 0 0 -2.4182 2.4411 -1.3385 H 0 0 0 0 0 0 -2.3010 0.7772 0.0581 C 0 0 2 0 0 0 -2.7575 0.5542 1.0251 H 0 0 0 0 0 0 -0.9058 0.5618 0.1426 O 0 0 0 0 0 0 -2.8284 -0.1439 -1.0485 C 0 0 0 0 0 0 -2.7223 -1.4767 -0.5997 O 0 0 0 0 0 0 -3.5421 2.8746 0.3340 O 0 0 0 0 0 0 -0.3333 3.5119 -0.6415 O 0 0 0 0 0 0 0.8823 2.9789 -0.7608 C 0 0 0 0 0 0 1.7746 3.3414 -1.5235 O 0 0 0 0 0 0 3.3201 -3.2128 -3.1815 H 0 0 0 0 0 0 3.5360 -3.1538 -1.4544 H 0 0 0 0 0 0 3.7656 -0.7231 -3.3243 H 0 0 0 0 0 0 5.1226 -1.6601 -2.7376 H 0 0 0 0 0 0 2.1551 0.5469 -1.7640 H 0 0 0 0 0 0 1.3776 -1.5974 -2.9954 H 0 0 0 0 0 0 1.1156 -3.1272 -2.1857 H 0 0 0 0 0 0 1.5879 -0.0274 2.0353 H 0 0 0 0 0 0 3.2895 -0.1334 1.7310 H 0 0 0 0 0 0 4.6436 1.0606 3.0481 H 0 0 0 0 0 0 4.0860 2.4103 4.0265 H 0 0 0 0 0 0 -3.8739 0.0734 -1.2695 H 0 0 0 0 0 0 -2.2600 -0.0156 -1.9709 H 0 0 0 0 0 0 -1.8259 -1.6001 -0.3093 H 0 0 0 0 0 0 -4.3238 2.5120 -0.0554 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC01570819 > 7_S_13_4_9_8 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > -12.7892 > 9.42797e-05 > 1 > 7_S_13_4_9_8 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 7_S_13_4_9_8 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > ZINC01570819-345 $$$$ ZINC01572976 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.5784 5.1466 -2.3037 C 0 0 0 0 0 0 -1.3541 3.7591 -2.3248 C 0 0 0 0 0 0 -1.0073 3.0675 -1.1492 C 0 0 0 0 0 0 -0.8812 3.7809 0.0702 C 0 0 0 0 0 0 -1.1208 5.1773 0.0720 C 0 0 0 0 0 0 -1.4684 5.8864 -1.1031 C 0 0 0 0 0 0 -1.6875 7.2323 -1.0775 N 0 0 0 0 0 0 -2.0387 8.0317 -2.2554 C 0 0 0 0 0 0 -3.5322 7.9211 -2.6075 C 0 0 0 0 0 0 -4.2938 8.7538 -1.7548 O 0 0 0 0 0 0 -1.5924 8.0638 0.1269 C 0 0 0 0 0 0 -0.1348 8.4045 0.4832 C 0 0 0 0 0 0 0.3265 9.4632 -0.3330 O 0 0 0 0 0 0 -0.4907 3.0633 1.3741 C 0 0 1 0 0 0 -0.6408 1.5266 1.2899 C 0 0 0 0 0 0 -0.0910 0.9571 -0.0228 C 0 0 0 0 0 0 -0.8123 1.5598 -1.2324 C 0 0 0 0 0 0 0.9208 3.4770 1.8142 C 0 0 0 0 0 0 1.9633 3.2455 1.2063 O 0 0 0 0 0 0 0.8262 4.1165 2.9718 N 0 0 0 0 0 0 -0.4253 4.1909 3.4089 C 0 0 0 0 0 0 -0.7939 4.7364 4.4407 O 0 0 0 0 0 0 -1.2149 3.5723 2.5291 N 0 0 0 0 0 0 -1.8413 5.6205 -3.2352 H 0 0 0 0 0 0 -1.4545 3.2240 -3.2578 H 0 0 0 0 0 0 -1.0190 5.7064 1.0040 H 0 0 0 0 0 0 -1.7663 9.0798 -2.1163 H 0 0 0 0 0 0 -1.4297 7.7082 -3.0992 H 0 0 0 0 0 0 -3.6919 8.2520 -3.6343 H 0 0 0 0 0 0 -3.8840 6.8908 -2.5436 H 0 0 0 0 0 0 -5.2101 8.5700 -1.8894 H 0 0 0 0 0 0 -2.1725 8.9825 0.0188 H 0 0 0 0 0 0 -2.0704 7.5445 0.9572 H 0 0 0 0 0 0 -0.0767 8.7287 1.5229 H 0 0 0 0 0 0 0.5174 7.5364 0.3805 H 0 0 0 0 0 0 1.2628 9.5371 -0.2342 H 0 0 0 0 0 0 -1.6958 1.2607 1.3648 H 0 0 0 0 0 0 -0.1474 1.0450 2.1360 H 0 0 0 0 0 0 -0.1789 -0.1296 -0.0388 H 0 0 0 0 0 0 0.9751 1.1753 -0.0961 H 0 0 0 0 0 0 -0.2675 1.3115 -2.1445 H 0 0 0 0 0 0 -1.7997 1.1065 -1.3287 H 0 0 0 0 0 0 1.6149 4.4955 3.4660 H 0 0 0 0 0 0 -2.2171 3.5299 2.6176 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 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 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 M END > ZINC01572976 > 14_S_23_18_4_15 > -5.56343 > 0.000118034 > 1 > 14_S_23_18_4_15 > 14_S_23_18_4_15 > ZINC01572976-346 $$$$ ZINC01576168 3D Structure written by MMmdl. 40 39 0 0 1 0 999 V2000 2.3542 1.4320 -1.6983 C 0 0 0 0 0 0 2.1661 1.0156 -0.2237 C 0 0 0 0 0 0 3.2282 1.7280 0.6313 C 0 0 0 0 0 0 2.3179 -0.5088 -0.0346 C 0 0 0 0 0 0 0.9242 1.4926 0.3054 O 0 0 0 0 0 0 -0.2965 1.1170 -0.1446 C 0 0 0 0 0 0 -0.5071 0.3410 -1.0779 O 0 0 0 0 0 0 -1.2446 1.7561 0.6117 N 0 0 0 0 0 0 -2.6747 1.5105 0.6563 C 0 0 2 0 0 0 -2.8717 0.4734 0.3812 H 0 0 0 0 0 0 -3.4486 2.4540 -0.2867 C 0 0 0 0 0 0 -3.1756 2.2243 -1.7835 C 0 0 0 0 0 0 -4.0743 3.0881 -2.6773 C 0 0 0 0 0 0 -3.7950 2.8828 -4.1725 C 0 0 0 0 0 0 -4.6842 3.7155 -4.9703 N 0 0 0 0 0 0 -4.6306 3.8139 -6.3022 C 0 0 0 0 0 0 -3.8198 3.2143 -7.0031 O 0 0 0 0 0 0 -3.0860 1.6650 2.1254 C 0 0 0 0 0 0 -2.2833 2.2686 2.8789 O 0 0 0 0 0 0 2.2165 2.5062 -1.8245 H 0 0 0 0 0 0 3.3527 1.1803 -2.0552 H 0 0 0 0 0 0 1.6441 0.9319 -2.3571 H 0 0 0 0 0 0 3.1151 1.4782 1.6872 H 0 0 0 0 0 0 4.2384 1.4496 0.3312 H 0 0 0 0 0 0 3.1425 2.8118 0.5444 H 0 0 0 0 0 0 1.6067 -1.0684 -0.6425 H 0 0 0 0 0 0 3.3150 -0.8454 -0.3177 H 0 0 0 0 0 0 2.1530 -0.7941 1.0049 H 0 0 0 0 0 0 -0.9395 2.2249 1.4609 H 0 0 0 0 0 0 -4.5138 2.3141 -0.0946 H 0 0 0 0 0 0 -3.2319 3.4883 -0.0169 H 0 0 0 0 0 0 -2.1302 2.4436 -2.0006 H 0 0 0 0 0 0 -3.3234 1.1694 -2.0181 H 0 0 0 0 0 0 -5.1176 2.8535 -2.4612 H 0 0 0 0 0 0 -3.9291 4.1374 -2.4166 H 0 0 0 0 0 0 -2.7566 3.1314 -4.4002 H 0 0 0 0 0 0 -3.9378 1.8355 -4.4450 H 0 0 0 0 0 0 -5.3870 4.2454 -4.4798 H 0 0 0 0 0 0 -5.4050 4.4989 -6.6806 H 0 0 0 0 0 0 -4.1928 1.1969 2.4609 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC01576168 > 9_R_8_18_11_10 > -52.8231 > 7.55018e-05 > 1 > 9_R_8_18_11_10 > 9_R_8_18_11_10 > ZINC01576168-347 $$$$ ZINC01579648 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 3.6073 -1.1033 4.6392 C 0 0 0 0 0 0 3.5229 0.1932 3.8625 C 0 0 0 0 0 0 4.3919 0.4188 2.7734 C 0 0 0 0 0 0 4.2999 1.6130 2.0316 C 0 0 0 0 0 0 3.3319 2.5749 2.3737 C 0 0 0 0 0 0 2.4607 2.3565 3.4592 C 0 0 0 0 0 0 2.5572 1.1643 4.2049 C 0 0 0 0 0 0 3.2162 4.0964 1.4282 S 0 0 0 0 0 0 4.5641 4.6686 1.2877 O 0 0 0 0 0 0 2.1289 4.9195 1.9840 O 0 0 0 0 0 0 2.7202 3.5979 -0.1238 N 0 0 2 0 0 0 1.4579 2.8904 -0.2474 C 0 0 1 0 0 0 0.9362 2.8574 0.7094 H 0 0 0 0 0 0 0.5706 3.5520 -1.3168 C 0 0 0 0 0 0 0.1044 4.9571 -0.8939 C 0 0 0 0 0 0 -0.5053 5.7369 -2.0530 C 0 0 0 0 0 0 -1.5181 5.3545 -2.6265 O 0 0 0 0 0 0 0.0958 6.8644 -2.4108 N 0 0 0 0 0 0 1.8267 1.4576 -0.6323 C 0 0 0 0 0 0 3.0572 1.2501 -0.7852 O 0 0 0 0 0 0 4.6370 -1.4578 4.6896 H 0 0 0 0 0 0 3.2418 -0.9750 5.6581 H 0 0 0 0 0 0 3.0039 -1.8682 4.1494 H 0 0 0 0 0 0 5.1154 -0.3282 2.4816 H 0 0 0 0 0 0 4.9376 1.7841 1.1762 H 0 0 0 0 0 0 1.7181 3.1006 3.7050 H 0 0 0 0 0 0 1.8772 0.9940 5.0262 H 0 0 0 0 0 0 3.3281 2.8119 -0.4389 H 0 0 0 0 0 0 1.1194 3.5980 -2.2586 H 0 0 0 0 0 0 -0.3010 2.9238 -1.5096 H 0 0 0 0 0 0 -0.6318 4.8745 -0.0944 H 0 0 0 0 0 0 0.9406 5.5209 -0.4800 H 0 0 0 0 0 0 0.9488 7.1372 -1.9488 H 0 0 0 0 0 0 -0.2859 7.3784 -3.1859 H 0 0 0 0 0 0 0.9139 0.6175 -0.7377 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01579648 > 12_S_11_19_14_13 > -90.7269 > 0.000111073 > 1 > 11_S_8_12_28 > 12_S_11_19_14_13 > 11_S_8_12_28 > 12_S_11_19_14_13 > ZINC01579648-348 $$$$ ZINC01581365 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.2869 4.2643 -4.0382 C 0 0 0 0 0 0 0.8901 4.8995 -3.5747 O 0 0 0 0 0 0 1.3083 4.3204 -2.3423 N 0 0 0 0 0 0 1.3902 5.3521 -1.4263 C 0 0 0 0 0 0 1.2052 5.2120 -0.1012 C 0 0 0 0 0 0 1.2734 6.3464 0.9055 C 0 0 0 0 0 0 1.7535 5.9000 2.1599 O 0 0 0 0 0 0 0.9129 3.9896 0.4472 O 0 0 0 0 0 0 1.8898 3.0241 0.4568 C 0 0 0 0 0 0 3.2196 3.2508 0.5443 C 0 0 0 0 0 0 4.2219 2.2961 0.4946 N 0 0 0 0 0 0 5.4360 2.9891 0.2210 O 0 0 0 0 0 0 6.0134 2.5207 -0.9849 C 0 0 0 0 0 0 1.3612 1.7202 0.3774 N 0 0 0 0 0 0 1.7233 0.5882 1.0792 C 0 0 0 0 0 0 1.0429 -0.4913 0.7975 N 0 0 0 0 0 0 0.1321 -0.0562 -0.1557 C 0 0 0 0 0 0 0.3117 1.3258 -0.4401 C 0 0 0 0 0 0 -0.3960 2.0583 -1.3554 N 0 0 0 0 0 0 -1.3390 1.3181 -1.9479 C 0 0 0 0 0 0 -1.6170 0.0230 -1.7709 N 0 0 0 0 0 0 -0.8986 -0.6946 -0.8842 C 0 0 0 0 0 0 -1.1958 -1.9876 -0.7362 N 0 0 0 0 0 0 -0.1162 3.2025 -4.2221 H 0 0 0 0 0 0 -1.1032 4.3742 -3.3224 H 0 0 0 0 0 0 -0.6018 4.7198 -4.9774 H 0 0 0 0 0 0 0.6855 3.5512 -2.0841 H 0 0 0 0 0 0 1.6362 6.3099 -1.8630 H 0 0 0 0 0 0 1.9236 7.1370 0.5283 H 0 0 0 0 0 0 0.2753 6.7690 1.0253 H 0 0 0 0 0 0 1.7001 6.6110 2.7801 H 0 0 0 0 0 0 3.5905 4.2603 0.6656 H 0 0 0 0 0 0 4.0915 1.5724 -0.1994 H 0 0 0 0 0 0 6.9383 3.0649 -1.1785 H 0 0 0 0 0 0 6.2586 1.4593 -0.9252 H 0 0 0 0 0 0 5.3480 2.6866 -1.8339 H 0 0 0 0 0 0 2.5019 0.5984 1.8311 H 0 0 0 0 0 0 -1.9656 1.8290 -2.6662 H 0 0 0 0 0 0 -0.6695 -2.5253 -0.0630 H 0 0 0 0 0 0 -1.9480 -2.3912 -1.2698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01581365 > 11.3958 > 5.3283e-05 > 1 > ZINC01581365-349 $$$$ ZINC01588283 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.5992 2.8368 5.9684 C 0 0 0 0 0 0 -4.5260 3.9116 5.7755 C 0 0 0 0 0 0 -3.5848 3.4634 4.8148 O 0 0 0 0 0 0 -2.5472 4.2527 4.4907 C 0 0 0 0 0 0 -2.3413 5.3697 4.9691 O 0 0 0 0 0 0 -1.6608 3.6379 3.4833 C 0 0 0 0 0 0 -1.7979 2.3612 2.8739 C 0 0 0 0 0 0 -0.8164 2.1219 2.0063 N 0 0 0 0 0 0 -0.0146 3.2273 2.0381 N 0 0 0 0 0 0 -0.5268 4.1486 2.9287 C 0 0 0 0 0 0 0.0497 5.3592 3.1714 O 0 0 0 0 0 0 1.2511 3.3168 1.2237 C 0 0 2 0 0 0 1.5409 4.3669 1.2804 H 0 0 0 0 0 0 1.0202 2.8041 -0.2011 C 0 0 2 0 0 0 -0.0242 2.9543 -0.4826 H 0 0 0 0 0 0 1.4180 1.3272 -0.1153 C 0 0 1 0 0 0 2.1003 1.0474 -0.9191 H 0 0 0 0 0 0 2.0667 1.1493 1.2774 C 0 0 2 0 0 0 1.4142 0.5737 1.9365 H 0 0 0 0 0 0 2.2030 2.4710 1.7880 O 0 0 0 0 0 0 3.4629 0.5067 1.2179 C 0 0 0 0 0 0 3.8485 0.0311 2.4950 O 0 0 0 0 0 0 0.2487 0.5409 -0.2131 O 0 0 0 0 0 0 1.8129 3.4891 -1.1530 O 0 0 0 0 0 0 -6.3382 3.1548 6.7039 H 0 0 0 0 0 0 -6.1235 2.6333 5.0344 H 0 0 0 0 0 0 -5.1601 1.9023 6.3187 H 0 0 0 0 0 0 -4.0219 4.1143 6.7218 H 0 0 0 0 0 0 -4.9827 4.8441 5.4402 H 0 0 0 0 0 0 -2.5634 1.6140 3.0282 H 0 0 0 0 0 0 -0.4556 5.7819 3.8545 H 0 0 0 0 0 0 3.4508 -0.3466 0.5384 H 0 0 0 0 0 0 4.1973 1.2166 0.8349 H 0 0 0 0 0 0 4.7607 -0.2127 2.4682 H 0 0 0 0 0 0 -0.3020 0.7994 0.5239 H 0 0 0 0 0 0 1.6095 3.1329 -2.0052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01588283 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 41.7298 > 7.26438e-05 > 1 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01588283-350 $$$$ ZINC01592585 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.5817 5.6061 -2.8469 C 0 0 0 0 0 0 2.4452 5.0691 -1.4149 C 0 0 0 0 0 0 1.9768 3.6061 -1.3795 C 0 0 0 0 0 0 1.8364 3.0596 0.0492 C 0 0 0 0 0 0 1.3915 1.6365 0.0728 C 0 0 0 0 0 0 2.1678 0.5478 0.1135 N 0 0 0 0 0 0 1.3108 -0.5307 0.0544 N 0 0 0 0 0 0 0.0993 0.0048 -0.0373 C 0 0 0 0 0 0 0.0660 1.3554 -0.0456 O 0 0 0 0 0 0 -1.1223 -0.6156 -0.1353 N 0 0 0 0 0 0 3.0539 7.0667 -2.8846 C 0 0 0 0 0 0 3.1855 7.6035 -4.3183 C 0 0 0 0 0 0 3.6582 9.0643 -4.3669 C 0 0 0 0 0 0 3.7729 9.5791 -5.7616 C 0 0 0 0 0 0 2.8378 10.2311 -6.4617 N 0 0 0 0 0 0 3.3795 10.4423 -7.7119 N 0 0 0 0 0 0 4.5816 9.8812 -7.6588 C 0 0 0 0 0 0 4.8975 9.3080 -6.4769 O 0 0 0 0 0 0 5.5447 9.7906 -8.6340 N 0 0 0 0 0 0 3.2837 4.9829 -3.4032 H 0 0 0 0 0 0 1.6223 5.5211 -3.3598 H 0 0 0 0 0 0 1.7407 5.6904 -0.8599 H 0 0 0 0 0 0 3.4043 5.1559 -0.9019 H 0 0 0 0 0 0 2.6822 2.9827 -1.9316 H 0 0 0 0 0 0 1.0190 3.5151 -1.8939 H 0 0 0 0 0 0 1.1196 3.6545 0.6156 H 0 0 0 0 0 0 2.7890 3.1286 0.5753 H 0 0 0 0 0 0 -1.9464 -0.0811 -0.3547 H 0 0 0 0 0 0 -1.1531 -1.6127 -0.2762 H 0 0 0 0 0 0 2.3527 7.6893 -2.3267 H 0 0 0 0 0 0 4.0148 7.1508 -2.3748 H 0 0 0 0 0 0 3.8842 6.9818 -4.8801 H 0 0 0 0 0 0 2.2243 7.5231 -4.8287 H 0 0 0 0 0 0 2.9634 9.7044 -3.8223 H 0 0 0 0 0 0 4.6286 9.1667 -3.8806 H 0 0 0 0 0 0 6.3482 9.1995 -8.4999 H 0 0 0 0 0 0 5.3152 10.0718 -9.5738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01592585 > -53.2086 > 0.000157378 > 1 > ZINC01592585-351 $$$$ ZINC01595427 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 0.9012 -0.7528 -3.9070 C 0 0 0 0 0 0 0.0452 -0.3978 -2.6853 C 0 0 0 0 0 0 0.0759 1.1114 -2.3671 C 0 0 0 0 0 0 -0.7972 1.5737 -1.1684 C 0 0 1 0 0 0 -0.2717 0.9425 0.1539 C 0 0 0 0 0 0 -0.9385 1.5170 1.4220 C 0 0 0 0 0 0 -0.8243 3.0512 1.5083 C 0 0 1 0 0 0 -1.3856 3.6928 0.2008 C 0 0 2 0 0 0 -2.4366 3.4046 0.1338 H 0 0 0 0 0 0 -0.6641 3.1156 -1.0378 C 0 0 0 0 0 0 -1.3631 5.2222 0.1675 C 0 0 0 0 0 0 -2.4614 5.9505 -0.1025 C 0 0 0 0 0 0 -0.1267 5.7792 0.4417 N 0 0 0 0 0 0 0.0767 7.1609 0.5909 N 0 0 0 0 0 0 0.8245 7.9009 -0.2313 C 0 0 0 0 0 0 1.0840 9.0752 -0.0355 O 0 0 0 0 0 0 1.2611 7.2478 -1.2914 N 0 0 0 0 0 0 -1.5430 3.5739 2.7626 C 0 0 0 0 0 0 0.5552 3.3527 1.6602 O 0 0 0 0 0 0 -2.2378 1.1964 -1.4499 N 0 3 0 0 0 0 -2.7201 0.2305 -0.8665 O 0 0 0 0 0 0 -2.8546 1.8627 -2.2749 O 0 5 0 0 0 0 0.5499 -0.2356 -4.8006 H 0 0 0 0 0 0 1.9464 -0.4834 -3.7521 H 0 0 0 0 0 0 0.8627 -1.8236 -4.1102 H 0 0 0 0 0 0 0.4021 -0.9728 -1.8309 H 0 0 0 0 0 0 -0.9794 -0.7243 -2.8692 H 0 0 0 0 0 0 -0.2479 1.6528 -3.2575 H 0 0 0 0 0 0 1.1099 1.4142 -2.1987 H 0 0 0 0 0 0 -0.4091 -0.1386 0.1444 H 0 0 0 0 0 0 0.8049 1.1003 0.2224 H 0 0 0 0 0 0 -1.9921 1.2341 1.4346 H 0 0 0 0 0 0 -0.5021 1.0487 2.3052 H 0 0 0 0 0 0 0.3912 3.3851 -0.9940 H 0 0 0 0 0 0 -1.0487 3.6002 -1.9361 H 0 0 0 0 0 0 -2.4398 7.0304 -0.1257 H 0 0 0 0 0 0 -3.4100 5.4771 -0.3108 H 0 0 0 0 0 0 0.5788 5.1460 0.8241 H 0 0 0 0 0 0 -0.3115 7.5767 1.4258 H 0 0 0 0 0 0 0.9382 6.3023 -1.4047 H 0 0 0 0 0 0 1.8126 7.7414 -1.9705 H 0 0 0 0 0 0 -2.6162 3.3885 2.7034 H 0 0 0 0 0 0 -1.1790 3.0917 3.6701 H 0 0 0 0 0 0 -1.4079 4.6490 2.8877 H 0 0 0 0 0 0 0.8725 2.9195 2.4405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 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 > ZINC01595427 > 4_R_20_10_5_3 > 7_R_19_8_6_18 > 8_R_7_11_10_9 > -54.9893 > 6.09122e-05 > 1 > 4_R_20_10_5_3 > 7_R_19_8_6_18 > 8_R_7_11_10_9 > 4_R_20_10_5_3 > 7_R_19_8_6_18 > 8_R_7_11_10_9 > ZINC01595427-352 $$$$ ZINC01595764 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.9957 -4.6398 -2.2416 C 0 0 0 0 0 0 2.9144 -3.2835 -2.9277 C 0 0 0 0 0 0 4.0033 -2.7376 -3.5039 C 0 0 0 0 0 0 4.0680 -1.4423 -4.3076 C 0 0 0 0 0 0 3.5080 -0.2029 -3.6197 C 0 0 0 0 0 0 4.3150 0.6088 -3.1218 O 0 0 0 0 0 0 1.6883 -2.6323 -2.9526 N 0 0 0 0 0 0 0.5865 -3.0951 -2.2386 N 0 0 2 0 0 0 0.4278 -2.5575 -0.6079 S 0 0 0 0 0 0 1.4775 -3.2206 0.1815 O 0 0 0 0 0 0 -0.9854 -2.7507 -0.2457 O 0 0 0 0 0 0 0.7652 -0.7989 -0.6852 C 0 0 0 0 0 0 -0.2546 0.0913 -1.0732 C 0 0 0 0 0 0 0.0237 1.4697 -1.1682 C 0 0 0 0 0 0 1.3197 1.9451 -0.8789 C 0 0 0 0 0 0 2.3257 1.0534 -0.4558 C 0 0 0 0 0 0 2.0479 -0.3228 -0.3557 C 0 0 0 0 0 0 1.6124 3.2397 -1.0437 N 0 0 0 0 0 0 2.0440 -5.1653 -2.1915 H 0 0 0 0 0 0 3.6870 -5.2885 -2.7795 H 0 0 0 0 0 0 3.3754 -4.5157 -1.2271 H 0 0 0 0 0 0 4.9425 -3.2636 -3.4356 H 0 0 0 0 0 0 5.1090 -1.2437 -4.5602 H 0 0 0 0 0 0 3.5422 -1.5845 -5.2510 H 0 0 0 0 0 0 1.7618 -1.6287 -3.2389 H 0 0 0 0 0 0 0.5369 -4.1085 -2.2571 H 0 0 0 0 0 0 -1.2301 -0.2948 -1.3241 H 0 0 0 0 0 0 -0.7501 2.1455 -1.4977 H 0 0 0 0 0 0 3.3319 1.3990 -0.2705 H 0 0 0 0 0 0 2.8285 -1.0184 -0.0888 H 0 0 0 0 0 0 1.0636 3.6679 -1.7723 H 0 0 0 0 0 0 2.5973 3.3491 -1.2498 H 0 0 0 0 0 0 2.2590 -0.1154 -3.5918 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01595764 > -38.9612 > 9.85974e-05 > 1 > 8_R_9_7_26 > 8_R_9_7_26 > ZINC01595764-353 $$$$ ZINC01598455 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.5691 1.0938 -1.4377 C 0 0 0 0 0 0 -1.4443 2.0202 -0.9743 C 0 0 0 0 0 0 -1.5939 3.2266 -1.1454 O 0 0 0 0 0 0 -0.3333 1.4916 -0.4057 N 0 0 0 0 0 0 0.9330 2.2179 -0.1713 C 0 0 1 0 0 0 0.7566 2.7900 0.7412 H 0 0 0 0 0 0 1.9705 1.1226 0.1376 C 0 0 1 0 0 0 2.7705 1.4872 0.7842 H 0 0 0 0 0 0 1.1581 0.0089 0.7800 C 0 0 1 0 0 0 1.0723 0.2063 1.8504 H 0 0 0 0 0 0 -0.2160 0.1087 0.0981 C 0 0 1 0 0 0 -0.2447 -0.5588 -0.7660 H 0 0 0 0 0 0 -1.2790 -0.2595 1.0314 N 0 0 0 0 0 0 -1.7200 0.4462 2.1348 C 0 0 0 0 0 0 -2.6772 -0.1204 2.8190 N 0 0 0 0 0 0 -2.9083 -1.3049 2.1323 C 0 0 0 0 0 0 -2.0430 -1.4129 1.0113 C 0 0 0 0 0 0 -2.0062 -2.4377 0.1138 N 0 0 0 0 0 0 -2.9018 -3.3826 0.4160 C 0 0 0 0 0 0 -3.7709 -3.4122 1.4330 N 0 0 0 0 0 0 -3.8010 -2.3881 2.3100 C 0 0 0 0 0 0 -4.6823 -2.4452 3.3112 N 0 0 0 0 0 0 1.7778 -1.2538 0.5764 O 0 0 0 0 0 0 2.5382 0.5527 -1.0293 O 0 0 0 0 0 0 1.4104 3.2153 -1.2602 C 0 0 0 0 0 0 2.4618 4.0026 -0.7301 O 0 0 0 0 0 0 -2.1830 0.1774 -1.8832 H 0 0 0 0 0 0 -3.2218 0.8354 -0.6045 H 0 0 0 0 0 0 -3.1769 1.5943 -2.1916 H 0 0 0 0 0 0 -1.3127 1.4078 2.4183 H 0 0 0 0 0 0 -2.9288 -4.2356 -0.2489 H 0 0 0 0 0 0 -4.7145 -1.6803 3.9689 H 0 0 0 0 0 0 -5.2950 -3.2405 3.3883 H 0 0 0 0 0 0 2.5276 -1.3199 1.1518 H 0 0 0 0 0 0 2.4290 -0.3886 -0.9039 H 0 0 0 0 0 0 1.7393 2.6990 -2.1630 H 0 0 0 0 0 0 0.6397 3.9182 -1.5677 H 0 0 0 0 0 0 2.8202 4.5304 -1.4291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC01598455 > 5_R_4_7_25_6 > 7_S_24_9_5_8 > 9_R_23_7_11_10 > 11_S_4_13_9_12 > -1.14132 > 5.20097e-05 > 1 > 5_R_4_7_25_6 > 7_S_24_9_5_8 > 9_R_23_7_11_10 > 11_S_4_13_9_12 > 5_R_4_7_25_6 > 7_S_24_9_5_8 > 9_R_23_7_11_10 > 11_S_4_13_9_12 > ZINC01598455-354 $$$$ ZINC01600131 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.5453 3.0527 1.3362 C 0 0 0 0 0 0 -0.6176 1.5200 1.2504 C 0 0 0 0 0 0 -0.1230 1.0136 -0.1141 C 0 0 0 0 0 0 -0.9043 1.6644 -1.2723 C 0 0 0 0 0 0 -0.8354 3.2026 -1.1816 C 0 0 0 0 0 0 -1.3254 3.7071 0.1851 C 0 0 0 0 0 0 -0.3685 1.2024 -2.5491 N 0 0 0 0 0 0 -1.0863 1.0754 -3.6704 C 0 0 0 0 0 0 -2.2804 1.3432 -3.7467 O 0 0 0 0 0 0 -0.3569 0.6267 -4.7001 N 0 0 0 0 0 0 -0.8824 0.4111 -5.9827 C 0 0 0 0 0 0 -0.1657 -0.0291 -7.0398 C 0 0 0 0 0 0 1.2261 -0.3200 -6.9393 C 0 0 0 0 0 0 2.3585 -0.5405 -6.8467 N 0 0 0 0 0 0 -0.8152 -0.2205 -8.3368 C 0 0 0 0 0 0 -2.0090 -0.0089 -8.5572 O 0 0 0 0 0 0 -0.0026 -0.6593 -9.3170 N 0 0 0 0 0 0 -0.5099 -0.8967 -10.5938 N 0 0 0 0 0 0 0.4965 3.3748 1.3039 H 0 0 0 0 0 0 -0.9424 3.3913 2.2941 H 0 0 0 0 0 0 -1.6463 1.1933 1.4097 H 0 0 0 0 0 0 -0.0259 1.0739 2.0505 H 0 0 0 0 0 0 -0.2250 -0.0718 -0.1567 H 0 0 0 0 0 0 0.9418 1.2305 -0.2105 H 0 0 0 0 0 0 -1.9500 1.3566 -1.1909 H 0 0 0 0 0 0 0.1877 3.5429 -1.3468 H 0 0 0 0 0 0 -1.4416 3.6500 -1.9712 H 0 0 0 0 0 0 -1.2285 4.7921 0.2374 H 0 0 0 0 0 0 -2.3889 3.4883 0.2923 H 0 0 0 0 0 0 0.6083 0.9654 -2.5638 H 0 0 0 0 0 0 0.6200 0.4332 -4.5500 H 0 0 0 0 0 0 -1.9415 0.6304 -6.0665 H 0 0 0 0 0 0 0.9789 -0.8513 -9.1608 H 0 0 0 0 0 0 -1.5170 -1.0432 -10.5040 H 0 0 0 0 0 0 -0.3838 -0.0630 -11.1656 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC01600131 > 6.46204 > 0.000100112 > 1 > ZINC01600131-355 $$$$ ZINC01602420 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.4830 1.4830 3.7958 C 0 0 0 0 0 0 0.1551 0.9593 2.5043 C 0 0 0 0 0 0 -0.5399 1.4968 1.2453 C 0 0 0 0 0 0 0.1016 0.9703 -0.0466 C 0 0 0 0 0 0 -0.5932 1.5179 -1.3123 C 0 0 0 0 0 0 -0.0839 0.9980 -2.6889 C 0 0 1 0 0 0 -0.4045 -0.4811 -2.9469 C 0 0 0 0 0 0 -0.0010 -1.4355 -2.2861 O 0 0 0 0 0 0 -1.2171 -0.5583 -3.9919 N 0 0 0 0 0 0 -1.5295 0.6348 -4.4812 C 0 0 0 0 0 0 -2.2618 0.8542 -5.4361 O 0 0 0 0 0 0 -0.9109 1.5625 -3.7481 N 0 0 0 0 0 0 1.3813 1.3198 -2.9422 C 0 0 0 0 0 0 2.3540 0.6814 -2.3959 N 0 0 0 0 0 0 3.6185 1.0850 -2.7003 N 0 0 0 0 0 0 4.7464 0.5238 -2.2520 C 0 0 0 0 0 0 5.8561 0.9457 -2.5281 O 0 0 0 0 0 0 4.5625 -0.5329 -1.4822 N 0 0 0 0 0 0 -0.4331 2.5709 3.8491 H 0 0 0 0 0 0 -1.5313 1.1911 3.8657 H 0 0 0 0 0 0 0.0302 1.0850 4.6718 H 0 0 0 0 0 0 0.1227 -0.1312 2.5044 H 0 0 0 0 0 0 1.2106 1.2349 2.4879 H 0 0 0 0 0 0 -0.5071 2.5872 1.2514 H 0 0 0 0 0 0 -1.5947 1.2189 1.2685 H 0 0 0 0 0 0 0.0676 -0.1195 -0.0396 H 0 0 0 0 0 0 1.1569 1.2442 -0.0479 H 0 0 0 0 0 0 -1.6575 1.2901 -1.2300 H 0 0 0 0 0 0 -0.5282 2.6066 -1.2974 H 0 0 0 0 0 0 -1.5716 -1.4239 -4.3612 H 0 0 0 0 0 0 -1.0068 2.5498 -3.9244 H 0 0 0 0 0 0 1.5911 2.1443 -3.6256 H 0 0 0 0 0 0 3.7154 1.8877 -3.3052 H 0 0 0 0 0 0 3.6132 -0.8254 -1.3149 H 0 0 0 0 0 0 5.3653 -1.0106 -1.1131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC01602420 > 6_R_12_7_13_5 > -63.5726 > 8.76103e-05 > 1 > 6_R_12_7_13_5 > 6_R_12_7_13_5 > ZINC01602420-356 $$$$ ZINC01607696 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -4.4016 1.7082 0.8259 C 0 0 0 0 0 0 -3.1049 2.3101 0.3284 C 0 0 0 0 0 0 -3.0457 3.5734 -0.1268 C 0 0 0 0 0 0 -2.0177 1.4550 0.3869 N 0 0 0 0 0 0 -0.7285 1.8374 0.0003 N 0 0 0 0 0 0 0.2550 0.8862 -0.1918 C 0 0 0 0 0 0 0.0449 -0.3854 -0.0578 N 0 0 0 0 0 0 1.2099 -1.2394 -0.2874 C 0 0 0 0 0 0 2.7711 -0.1871 -0.2977 P 0 0 1 0 0 0 3.7415 -0.5765 -1.3635 O 0 0 0 0 0 0 1.8260 1.6478 -0.6327 S 0 0 0 0 0 0 3.3360 -0.2874 1.2942 N 0 0 1 0 0 0 4.3117 0.7178 1.6714 C 0 0 0 0 0 0 3.5130 1.8009 2.3894 C 0 0 0 0 0 0 2.3142 1.5203 2.6387 O 0 0 0 0 0 0 1.2519 -2.3119 0.8154 C 0 0 0 0 0 0 1.0553 -1.9076 -1.6650 C 0 0 0 0 0 0 -4.7865 2.2872 1.6659 H 0 0 0 0 0 0 -5.1495 1.7159 0.0327 H 0 0 0 0 0 0 -4.2733 0.6775 1.1589 H 0 0 0 0 0 0 -2.1292 4.0140 -0.4892 H 0 0 0 0 0 0 -3.9289 4.1945 -0.1454 H 0 0 0 0 0 0 -2.1013 0.4984 0.7154 H 0 0 0 0 0 0 -0.4500 2.7828 0.2290 H 0 0 0 0 0 0 2.5888 0.0273 1.9361 H 0 0 0 0 0 0 5.0497 0.3104 2.3605 H 0 0 0 0 0 0 4.8360 1.1341 0.8107 H 0 0 0 0 0 0 0.3891 -2.9745 0.7600 H 0 0 0 0 0 0 2.1526 -2.9204 0.7300 H 0 0 0 0 0 0 1.2526 -1.8604 1.8084 H 0 0 0 0 0 0 1.0344 -1.1629 -2.4612 H 0 0 0 0 0 0 1.8955 -2.5724 -1.8681 H 0 0 0 0 0 0 0.1384 -2.4929 -1.7272 H 0 0 0 0 0 0 4.0771 2.8874 2.6073 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC01607696 > 9_R_11_10_12_8 > -64.2901 > 7.02968e-05 > 1 > 9_R_11_10_12_8 > 12_R_9_13_25 > 9_R_11_10_12_8 > 12_R_9_13_25 > ZINC01607696-357 $$$$ ZINC01608691 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 3.8782 2.0655 -1.0608 C 0 0 0 0 0 0 3.3785 2.7159 0.2389 C 0 0 0 0 0 0 2.1763 1.9528 0.8184 C 0 0 0 0 0 0 1.0350 1.8358 -0.2099 C 0 0 0 0 0 0 1.5399 1.1869 -1.5148 C 0 0 0 0 0 0 2.7445 1.9480 -2.0918 C 0 0 0 0 0 0 -0.0605 1.0573 0.3582 N 0 0 0 0 0 0 -1.3505 1.1866 0.0297 C 0 0 0 0 0 0 -1.7492 1.9918 -0.8140 O 0 0 0 0 0 0 -2.3432 0.2706 0.7525 C 0 0 0 0 0 0 -3.7751 0.8428 0.8854 C 0 0 0 0 0 0 -4.5934 0.9075 -0.4347 C 0 0 1 0 0 0 -4.3644 0.0549 -1.0759 H 0 0 0 0 0 0 -6.0829 0.9951 -0.1982 C 0 0 0 0 0 0 -6.4494 1.8097 0.6725 O 0 0 0 0 0 0 4.7008 2.6489 -1.4769 H 0 0 0 0 0 0 4.2832 1.0755 -0.8451 H 0 0 0 0 0 0 3.0958 3.7516 0.0446 H 0 0 0 0 0 0 4.1859 2.7505 0.9714 H 0 0 0 0 0 0 1.8223 2.4614 1.7164 H 0 0 0 0 0 0 2.5023 0.9599 1.1320 H 0 0 0 0 0 0 0.6787 2.8440 -0.4348 H 0 0 0 0 0 0 1.8239 0.1498 -1.3308 H 0 0 0 0 0 0 0.7393 1.1608 -2.2556 H 0 0 0 0 0 0 2.4304 2.9447 -2.4053 H 0 0 0 0 0 0 3.1078 1.4445 -2.9885 H 0 0 0 0 0 0 0.1822 0.3720 1.0578 H 0 0 0 0 0 0 -2.3708 -0.6915 0.2394 H 0 0 0 0 0 0 -1.9604 0.0700 1.7542 H 0 0 0 0 0 0 -4.3135 0.2019 1.5865 H 0 0 0 0 0 0 -3.7482 1.8216 1.3679 H 0 0 0 0 0 0 -4.9333 2.0735 -2.0170 H 0 0 0 0 0 0 -4.8493 2.8527 -0.5782 H 0 0 0 0 0 0 -6.7901 0.4815 -1.0828 O 0 5 0 0 0 0 -4.4063 2.1555 -1.1612 N 0 3 0 0 0 0 -3.4195 2.3318 -1.3039 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 35 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 32 35 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC01608691 > 12_S_35_14_11_13 > -112.302 > 0.000103403 > 1 > 12_S_35_14_11_13 > 12_S_35_14_11_13 > ZINC01608691-358 $$$$ ZINC01609206 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.9362 7.1968 -1.1369 C 0 0 0 0 0 0 -2.9931 5.7644 -1.6636 C 0 0 0 0 0 0 -2.0287 5.3966 -2.3421 O 0 0 0 0 0 0 -4.1651 4.8722 -1.3540 C 0 0 0 0 0 0 -5.4230 5.3808 -0.7529 C 0 0 0 0 0 0 -5.6578 6.5485 -0.4463 O 0 0 0 0 0 0 -6.3869 4.4638 -0.5413 N 0 0 0 0 0 0 -7.2501 4.7848 -0.1349 H 0 0 0 0 0 0 -6.2509 3.1270 -0.8671 C 0 0 0 0 0 0 -5.1646 2.6550 -1.3891 N 0 0 0 0 0 0 -4.0911 3.5253 -1.6176 C 0 0 0 0 0 0 -2.9950 2.8584 -2.1598 N 0 0 0 0 0 0 -2.7317 1.4309 -2.2919 C 0 0 1 0 0 0 -3.3658 0.9159 -1.5680 H 0 0 0 0 0 0 -3.0499 0.9351 -3.7183 C 0 0 2 0 0 0 -3.0143 -0.1562 -3.7142 H 0 0 0 0 0 0 -2.0061 1.5035 -4.6815 C 0 0 1 0 0 0 -2.0650 2.5939 -4.7102 H 0 0 0 0 0 0 -0.6206 1.0477 -4.2278 C 0 0 2 0 0 0 -0.5538 -0.0414 -4.2526 H 0 0 0 0 0 0 -0.3722 1.5648 -2.7903 C 0 0 1 0 0 0 -0.3690 2.6567 -2.7926 H 0 0 0 0 0 0 -1.4246 1.0752 -1.9441 O 0 0 0 0 0 0 0.9559 1.0551 -2.2060 C 0 0 0 0 0 0 1.3023 1.7974 -1.0495 O 0 0 0 0 0 0 0.2710 1.5846 -5.1784 O 0 0 0 0 0 0 -2.2799 0.9972 -5.9725 O 0 0 0 0 0 0 -4.3324 1.3587 -4.1300 O 0 0 0 0 0 0 -7.3751 2.3993 -0.5857 O 0 0 0 0 0 0 -7.3362 1.0127 -0.9086 C 0 0 0 0 0 0 -3.1172 7.2177 -0.0625 H 0 0 0 0 0 0 -1.9552 7.6324 -1.3265 H 0 0 0 0 0 0 -3.6863 7.8140 -1.6310 H 0 0 0 0 0 0 -2.2514 3.4717 -2.4943 H 0 0 0 0 0 0 0.8973 -0.0091 -1.9750 H 0 0 0 0 0 0 1.7553 1.1830 -2.9377 H 0 0 0 0 0 0 2.1259 1.4758 -0.7169 H 0 0 0 0 0 0 -0.1823 1.4760 -6.0093 H 0 0 0 0 0 0 -3.2296 1.0205 -6.0378 H 0 0 0 0 0 0 -4.5925 2.0157 -3.4899 H 0 0 0 0 0 0 -8.2874 0.5528 -0.6416 H 0 0 0 0 0 0 -7.1806 0.8517 -1.9771 H 0 0 0 0 0 0 -6.5518 0.4926 -0.3556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 29 30 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC01609206 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 29.3591 > 5.85035e-05 > 1 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > ZINC01609206-359 $$$$ ZINC01609206 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -4.2289 7.2842 -2.6556 C 0 0 0 0 0 0 -3.9083 5.7916 -2.7096 C 0 0 0 0 0 0 -3.0809 5.4591 -3.5690 O 0 0 0 0 0 0 -4.5570 4.8082 -1.7576 C 0 0 0 0 0 0 -5.6686 5.2010 -0.8403 C 0 0 0 0 0 0 -6.1433 6.3357 -0.8164 O 0 0 0 0 0 0 -6.2002 4.2388 0.0279 N 0 0 0 0 0 0 -4.3322 1.6742 -0.7994 H 0 0 0 0 0 0 -5.7273 3.0378 0.0039 C 0 0 0 0 0 0 -4.7276 2.6041 -0.8474 N 0 0 0 0 0 0 -4.1373 3.4989 -1.7213 C 0 0 0 0 0 0 -3.1092 3.0142 -2.5124 N 0 0 0 0 0 0 -3.1801 1.8062 -3.3104 C 0 0 1 0 0 0 -4.2337 1.5264 -3.3799 H 0 0 0 0 0 0 -2.6166 2.0525 -4.7311 C 0 0 2 0 0 0 -2.8319 1.1635 -5.3278 H 0 0 0 0 0 0 -1.1015 2.2666 -4.6408 C 0 0 1 0 0 0 -0.8744 3.1752 -4.0793 H 0 0 0 0 0 0 -0.4626 1.0481 -3.9736 C 0 0 2 0 0 0 -0.6276 0.1551 -4.5793 H 0 0 0 0 0 0 -1.0857 0.8621 -2.5702 C 0 0 1 0 0 0 -0.8509 1.7274 -1.9473 H 0 0 0 0 0 0 -2.5050 0.7311 -2.7262 O 0 0 0 0 0 0 -0.5966 -0.4132 -1.8654 C 0 0 0 0 0 0 -0.9983 -0.4021 -0.5048 O 0 0 0 0 0 0 0.9178 1.3303 -3.9329 O 0 0 0 0 0 0 -0.5976 2.4068 -5.9537 O 0 0 0 0 0 0 -3.2032 3.1729 -5.3714 O 0 0 0 0 0 0 -6.2458 2.0997 0.8631 O 0 0 0 0 0 0 -5.5478 0.8728 1.0605 C 0 0 0 0 0 0 -4.0843 7.6725 -1.6475 H 0 0 0 0 0 0 -3.5742 7.8382 -3.3284 H 0 0 0 0 0 0 -5.2593 7.4650 -2.9611 H 0 0 0 0 0 0 -2.4806 3.7256 -2.8761 H 0 0 0 0 0 0 -0.9710 -1.3062 -2.3672 H 0 0 0 0 0 0 0.4933 -0.4571 -1.8985 H 0 0 0 0 0 0 -0.6158 -1.1508 -0.0725 H 0 0 0 0 0 0 1.1051 1.7156 -4.7838 H 0 0 0 0 0 0 -1.2674 2.8902 -6.4275 H 0 0 0 0 0 0 -3.1768 3.9272 -4.7885 H 0 0 0 0 0 0 -6.0438 0.3051 1.8476 H 0 0 0 0 0 0 -5.5539 0.2553 0.1609 H 0 0 0 0 0 0 -4.5165 1.0383 1.3781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 7 1 0 0 0 5 6 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 29 30 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC01609206 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 53.2959 > 9.22548e-05 > 1 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > ZINC01609206-360 $$$$ ZINC01609206 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.2061 6.3781 -1.3621 C 0 0 0 0 0 0 -3.0289 5.3947 -2.1888 C 0 0 0 0 0 0 -2.7737 5.2906 -3.3911 O 0 0 0 0 0 0 -4.0527 4.5371 -1.5039 C 0 0 0 0 0 0 -4.7786 4.9470 -0.3615 C 0 0 0 0 0 0 -4.6373 6.1765 0.2022 O 0 0 0 0 0 0 -5.6830 4.1644 0.2343 N 0 0 0 0 0 0 -5.2159 6.2256 0.9482 H 0 0 0 0 0 0 -5.8893 2.9675 -0.2918 C 0 0 0 0 0 0 -5.2975 2.4723 -1.3717 N 0 0 0 0 0 0 -4.3840 3.2462 -1.9781 C 0 0 0 0 0 0 -3.8147 2.7050 -3.0743 N 0 0 0 0 0 0 -3.2071 1.3821 -3.0278 C 0 0 1 0 0 0 -3.9386 0.7138 -2.5671 H 0 0 0 0 0 0 -2.8841 0.8819 -4.4521 C 0 0 2 0 0 0 -2.6774 -0.1893 -4.4006 H 0 0 0 0 0 0 -1.6683 1.6383 -5.0010 C 0 0 1 0 0 0 -1.9043 2.6976 -5.1253 H 0 0 0 0 0 0 -0.4906 1.4652 -4.0447 C 0 0 2 0 0 0 -0.2250 0.4109 -3.9493 H 0 0 0 0 0 0 -0.9046 2.0437 -2.6747 C 0 0 1 0 0 0 -1.1381 3.1031 -2.7885 H 0 0 0 0 0 0 -2.0592 1.3201 -2.2271 O 0 0 0 0 0 0 0.1763 1.8883 -1.5943 C 0 0 0 0 0 0 -0.1164 2.7368 -0.4953 O 0 0 0 0 0 0 0.5779 2.1609 -4.6457 O 0 0 0 0 0 0 -1.3430 1.0960 -6.2652 O 0 0 0 0 0 0 -3.9737 1.1215 -5.3146 O 0 0 0 0 0 0 -6.8095 2.2239 0.3614 O 0 0 0 0 0 0 -7.0924 0.9172 -0.1275 C 0 0 0 0 0 0 -1.9774 5.9608 -0.3816 H 0 0 0 0 0 0 -1.2643 6.5945 -1.8663 H 0 0 0 0 0 0 -2.7482 7.3144 -1.2323 H 0 0 0 0 0 0 -3.2800 3.4024 -3.5857 H 0 0 0 0 0 0 0.2577 0.8501 -1.2703 H 0 0 0 0 0 0 1.1484 2.1795 -1.9953 H 0 0 0 0 0 0 0.5397 2.6005 0.1713 H 0 0 0 0 0 0 0.4906 1.9617 -5.5735 H 0 0 0 0 0 0 -2.1841 0.9515 -6.6872 H 0 0 0 0 0 0 -4.5020 1.7769 -4.8718 H 0 0 0 0 0 0 -7.8435 0.4479 0.5072 H 0 0 0 0 0 0 -7.4887 0.9497 -1.1435 H 0 0 0 0 0 0 -6.2027 0.2859 -0.1127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 29 30 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC01609206 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > -84.5023 > 5.83781e-05 > 1 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > ZINC01609206-361 $$$$ ZINC01616283 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.1779 -0.9245 -1.9675 C 0 0 0 0 0 0 -1.0221 -0.8402 -2.9760 C 0 0 0 0 0 0 -0.0417 0.1878 -2.5900 N 0 0 0 0 0 0 0.9570 -0.2318 -1.5905 C 0 0 0 0 0 0 0.7172 0.4249 -0.2091 C 0 0 1 0 0 0 -0.3345 0.6945 -0.0963 H 0 0 0 0 0 0 1.1362 -0.4797 0.9661 C 0 0 0 0 0 0 0.4166 -0.0801 2.1260 O 0 0 0 0 0 0 0.6713 -0.7241 3.3158 C 0 0 0 0 0 0 1.6212 -1.7640 3.4752 C 0 0 0 0 0 0 1.8195 -2.3677 4.7334 C 0 0 0 0 0 0 1.0796 -1.9571 5.8606 C 0 0 0 0 0 0 0.1301 -0.9183 5.6896 C 0 0 0 0 0 0 -0.0728 -0.3070 4.4358 C 0 0 0 0 0 0 -0.5926 -0.5255 6.7886 N 0 3 0 0 0 0 -0.4180 -1.0917 7.9953 N 0 0 0 0 0 0 0.5055 -2.0664 8.0654 C 0 0 0 0 0 0 1.2670 -2.5359 7.0651 N 0 0 0 0 0 0 0.6918 -2.6373 9.2527 N 0 0 0 0 0 0 -1.4841 0.4037 6.7277 O 0 5 0 0 0 0 1.5260 1.5821 -0.1475 O 0 0 0 0 0 0 -0.0350 1.4510 -3.0832 C 0 0 0 0 0 0 0.7965 2.2870 -2.7304 O 0 0 0 0 0 0 -1.0961 1.8760 -4.0969 C 0 0 0 0 0 0 -1.8228 -1.1973 -0.9731 H 0 0 0 0 0 0 -2.7069 0.0254 -1.8836 H 0 0 0 0 0 0 -2.9038 -1.6789 -2.2729 H 0 0 0 0 0 0 -1.4198 -0.6684 -3.9763 H 0 0 0 0 0 0 -0.5320 -1.8119 -3.0495 H 0 0 0 0 0 0 1.9669 -0.0315 -1.9550 H 0 0 0 0 0 0 0.9152 -1.3155 -1.4833 H 0 0 0 0 0 0 0.8686 -1.5159 0.7544 H 0 0 0 0 0 0 2.2163 -0.4383 1.1191 H 0 0 0 0 0 0 2.2165 -2.1174 2.6472 H 0 0 0 0 0 0 2.5502 -3.1568 4.8361 H 0 0 0 0 0 0 -0.8007 0.4853 4.3344 H 0 0 0 0 0 0 0.1683 -2.3330 10.0594 H 0 0 0 0 0 0 1.3784 -3.3642 9.3770 H 0 0 0 0 0 0 1.3641 2.0935 -0.9389 H 0 0 0 0 0 0 -2.0992 1.6707 -3.7241 H 0 0 0 0 0 0 -1.0257 2.9471 -4.2879 H 0 0 0 0 0 0 -0.9513 1.3583 -5.0446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 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 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 36 1 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 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M CHG 2 15 1 20 -1 M END > ZINC01616283 > 5_S_21_7_4_6 > -16.6372 > 9.51853e-05 > 1 > 5_S_21_7_4_6 > 5_S_21_7_4_6 > ZINC01616283-362 $$$$ ZINC01618656 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.3098 3.9006 0.1109 C 0 0 0 0 0 0 1.6031 3.1479 -0.7464 C 0 0 0 0 0 0 1.4171 1.6530 -0.6167 C 0 0 0 0 0 0 0.0472 1.3601 -0.3990 O 0 0 0 0 0 0 -0.2186 -0.0022 -0.2614 C 0 0 2 0 0 0 0.1526 -0.5217 -1.1465 H 0 0 0 0 0 0 -1.7470 -0.2044 -0.1473 C 0 0 2 0 0 0 -2.2172 0.2891 -0.9987 H 0 0 0 0 0 0 -2.2815 0.3907 1.1728 C 0 0 1 0 0 0 -3.3244 0.1023 1.3107 H 0 0 0 0 0 0 -1.4563 -0.0987 2.3805 C 0 0 2 0 0 0 -1.7331 0.4969 3.2528 H 0 0 0 0 0 0 0.0700 -0.0144 2.1358 C 0 0 2 0 0 0 0.3558 1.0385 2.1531 H 0 0 0 0 0 0 0.4082 -0.5596 0.8557 O 0 0 0 0 0 0 0.9400 -0.7614 3.1640 C 0 0 0 0 0 0 0.5147 -0.3890 4.8841 S 0 0 0 0 0 0 0.3193 1.0656 4.8771 O 0 0 0 0 0 0 -0.7112 -1.1785 5.0768 O 0 0 0 0 0 0 -1.7735 -1.4425 2.6858 O 0 0 0 0 0 0 -2.2811 1.8048 1.0941 O 0 0 0 0 0 0 -2.0786 -1.5722 -0.2335 O 0 0 0 0 0 0 2.7981 3.4616 0.9700 H 0 0 0 0 0 0 2.4057 4.9669 -0.0297 H 0 0 0 0 0 0 1.1181 3.6147 -1.5910 H 0 0 0 0 0 0 2.0264 1.2790 0.2082 H 0 0 0 0 0 0 1.7709 1.1735 -1.5304 H 0 0 0 0 0 0 0.8741 -1.8397 3.0648 H 0 0 0 0 0 0 1.9792 -0.4720 3.0574 H 0 0 0 0 0 0 -1.4656 -1.5482 3.5987 H 0 0 0 0 0 0 -1.3897 2.0605 0.8835 H 0 0 0 0 0 0 -1.8704 -1.9180 0.6350 H 0 0 0 0 0 0 1.6878 -0.8701 5.6225 O 0 5 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 33 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01618656 > 5_S_15_4_7_6 > 7_S_22_5_9_8 > 9_R_21_7_11_10 > 11_R_20_13_9_12 > 13_S_15_16_11_14 > -50.189 > 9.55819e-05 > 1 > 5_S_15_4_7_6 > 7_S_22_5_9_8 > 9_R_21_7_11_10 > 11_R_20_13_9_12 > 13_S_15_16_11_14 > 5_S_15_4_7_6 > 7_S_22_5_9_8 > 9_R_21_7_11_10 > 11_R_20_13_9_12 > 13_S_15_16_11_14 > ZINC01618656-363 $$$$ ZINC01619201 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 10.4534 -0.0442 0.7060 C 0 0 0 0 0 0 9.0327 0.5358 0.7345 C 0 0 0 0 0 0 8.3436 0.3638 2.0964 C 0 0 0 0 0 0 6.9660 0.9331 2.1116 C 0 0 0 0 0 0 5.8321 0.2954 1.8160 N 0 0 0 0 0 0 4.8708 1.2888 1.9175 C 0 0 0 0 0 0 5.4613 2.4690 2.2499 C 0 0 0 0 0 0 6.8077 2.2652 2.3688 O 0 0 0 0 0 0 4.9047 3.7087 2.4471 N 0 0 0 0 0 0 3.6098 3.7024 2.2815 C 0 0 0 0 0 0 2.7913 2.5223 1.9536 N 0 0 0 0 0 0 3.4024 1.2587 1.7282 C 0 0 0 0 0 0 2.7823 0.2370 1.4255 O 0 0 0 0 0 0 1.2986 2.7339 1.7565 C 0 0 2 0 0 0 1.0830 3.6986 2.2182 H 0 0 0 0 0 0 0.4031 1.6301 2.3535 C 0 0 2 0 0 0 0.9691 0.9185 2.9545 H 0 0 0 0 0 0 -0.2683 0.9899 1.1269 C 0 0 2 0 0 0 -0.1311 -0.0930 1.1442 H 0 0 0 0 0 0 0.4678 1.5958 -0.0907 C 0 0 2 0 0 0 1.2772 0.9298 -0.3884 H 0 0 0 0 0 0 1.0184 2.8168 0.3908 O 0 0 0 0 0 0 -0.3972 1.9094 -1.3215 C 0 0 0 0 0 0 0.4505 2.2494 -2.3978 O 0 0 0 0 0 0 -1.6756 1.2637 1.1326 O 0 0 0 0 0 0 -0.6117 2.1730 3.1657 O 0 0 0 0 0 0 11.0949 0.4425 1.4414 H 0 0 0 0 0 0 10.4483 -1.1136 0.9198 H 0 0 0 0 0 0 10.9098 0.0945 -0.2746 H 0 0 0 0 0 0 8.4289 0.0549 -0.0366 H 0 0 0 0 0 0 9.0684 1.5958 0.4790 H 0 0 0 0 0 0 8.9238 0.8513 2.8800 H 0 0 0 0 0 0 8.2812 -0.6926 2.3590 H 0 0 0 0 0 0 3.0328 4.6230 2.3803 H 0 0 0 0 0 0 -0.9852 1.0382 -1.6114 H 0 0 0 0 0 0 -1.0923 2.7253 -1.1171 H 0 0 0 0 0 0 1.0194 2.9455 -2.0989 H 0 0 0 0 0 0 -2.0952 0.6971 0.4998 H 0 0 0 0 0 0 -1.3881 2.0455 2.6144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC01619201 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 28.9833 > 0.000138619 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC01619201-364 $$$$ ZINC01628592 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -2.8334 3.3930 -4.5221 C 0 0 0 0 0 0 -2.3017 3.3858 -3.1678 N 0 0 0 0 0 0 -2.2320 2.3090 -2.3792 C 0 0 0 0 0 0 -2.5876 1.1915 -2.7440 O 0 0 0 0 0 0 -1.7172 2.5836 -1.1746 N 0 0 0 0 0 0 -1.3081 1.5593 -0.2413 C 0 0 0 0 0 0 -0.0247 1.0941 -0.5490 O 0 0 0 0 0 0 1.0110 2.0138 -0.3190 C 0 0 0 0 0 0 1.7741 2.2019 -1.5579 N 0 0 0 0 0 0 2.7026 1.2589 -1.8817 C 0 0 0 0 0 0 3.0250 0.3690 -1.0859 O 0 0 0 0 0 0 3.2586 1.3351 -3.1229 N 0 0 0 0 0 0 2.9160 2.2992 -4.0236 C 0 0 0 0 0 0 3.4036 2.3264 -5.1602 O 0 0 0 0 0 0 1.9944 3.2252 -3.6328 N 0 0 0 0 0 0 1.4210 3.2142 -2.3975 C 0 0 0 0 0 0 0.5960 4.0754 -2.0596 O 0 0 0 0 0 0 1.6894 4.3478 -4.5489 C 0 0 0 0 0 0 2.5643 5.4505 -4.3607 O 0 0 0 0 0 0 4.3590 0.4047 -3.4623 C 0 0 0 0 0 0 5.6239 0.8928 -3.0367 O 0 0 0 0 0 0 -4.2248 3.1600 -4.5426 O 0 0 0 0 0 0 -2.6294 4.3626 -4.9774 H 0 0 0 0 0 0 -2.3274 2.6386 -5.1280 H 0 0 0 0 0 0 -1.9526 4.2635 -2.8158 H 0 0 0 0 0 0 -1.4143 3.5245 -0.9767 H 0 0 0 0 0 0 -2.0098 0.7233 -0.3077 H 0 0 0 0 0 0 -1.3597 1.9639 0.7708 H 0 0 0 0 0 0 0.6675 2.9761 0.0679 H 0 0 0 0 0 0 1.6626 1.6121 0.4603 H 0 0 0 0 0 0 1.7365 4.0373 -5.5947 H 0 0 0 0 0 0 0.6621 4.6968 -4.4282 H 0 0 0 0 0 0 2.9267 5.7091 -5.1981 H 0 0 0 0 0 0 4.1936 -0.5762 -3.0116 H 0 0 0 0 0 0 4.4068 0.1964 -4.5330 H 0 0 0 0 0 0 6.1738 0.1599 -2.7942 H 0 0 0 0 0 0 -4.3678 2.2455 -4.3289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01628592 > -63.3948 > 7.44777e-05 > 1 > ZINC01628592-365 $$$$ ZINC01635678 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1215 0.3090 3.3025 C 0 0 0 0 0 0 0.0791 1.3165 2.1530 C 0 0 0 0 0 0 1.3827 1.6607 1.8424 O 0 0 0 0 0 0 1.5547 1.5346 0.4402 C 0 0 1 0 0 0 2.4366 0.9212 0.2488 H 0 0 0 0 0 0 0.2832 0.8825 -0.0668 C 0 0 1 0 0 0 0.4494 -0.0622 -0.5851 H 0 0 0 0 0 0 -0.5358 0.7008 1.0782 O 0 0 0 0 0 0 -0.2912 1.9262 -1.0402 C 0 0 2 0 0 0 -0.1001 1.6931 -2.0904 H 0 0 0 0 0 0 0.2632 3.1475 -0.6606 O 0 0 0 0 0 0 1.6155 2.9028 -0.2679 C 0 0 2 0 0 0 1.9671 3.6836 0.4079 H 0 0 0 0 0 0 2.5027 2.8707 -1.5261 C 0 0 0 0 0 0 2.5392 1.8623 -2.2343 O 0 0 0 0 0 0 3.1797 3.9811 -1.8052 N 0 0 0 0 0 0 4.3521 4.0948 -2.6507 C 0 0 0 0 0 0 5.3695 4.8828 -1.8254 C 0 0 0 0 0 0 4.9199 5.5073 -0.8316 O 0 0 0 0 0 0 -1.7735 2.0328 -0.9323 N 0 0 0 0 0 0 -2.5444 3.0870 -0.4921 C 0 0 0 0 0 0 -3.8380 2.8812 -0.5039 N 0 0 0 0 0 0 -3.9514 1.5904 -1.0060 C 0 0 0 0 0 0 -2.6683 1.0532 -1.2880 C 0 0 0 0 0 0 -2.4075 -0.1807 -1.8074 N 0 0 0 0 0 0 -3.5339 -0.8680 -2.0209 C 0 0 0 0 0 0 -4.7998 -0.4924 -1.7992 N 0 0 0 0 0 0 -5.0414 0.7345 -1.2917 C 0 0 0 0 0 0 -6.3121 1.0899 -1.0845 N 0 0 0 0 0 0 -0.6954 2.5856 2.5242 C 0 0 0 0 0 0 0.6094 0.7529 4.1701 H 0 0 0 0 0 0 -0.8913 0.0103 3.5730 H 0 0 0 0 0 0 0.6810 -0.5751 2.9965 H 0 0 0 0 0 0 3.2519 4.7162 -1.1004 H 0 0 0 0 0 0 4.7706 3.1235 -2.9175 H 0 0 0 0 0 0 4.1188 4.6387 -3.5647 H 0 0 0 0 0 0 -2.1068 4.0181 -0.1565 H 0 0 0 0 0 0 -3.4034 -1.8608 -2.4279 H 0 0 0 0 0 0 -7.0528 0.4465 -1.3044 H 0 0 0 0 0 0 -6.4846 2.0099 -0.7073 H 0 0 0 0 0 0 -0.6520 3.3090 1.7132 H 0 0 0 0 0 0 -1.7386 2.3397 2.7231 H 0 0 0 0 0 0 -0.2578 3.0402 3.4128 H 0 0 0 0 0 0 6.5603 4.8452 -2.1913 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 39 1 0 0 0 29 40 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC01635678 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_20_6_10 > 12_S_11_14_4_13 > -57.3532 > 7.76876e-05 > 1 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_20_6_10 > 12_S_11_14_4_13 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_20_6_10 > 12_S_11_14_4_13 > ZINC01635678-366 $$$$ ZINC01637718 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.2720 -2.2725 8.7940 C 0 0 0 0 0 0 2.5498 -1.2997 7.6685 C 0 0 0 0 0 0 3.5488 -0.4207 7.5320 C 0 0 0 0 0 0 3.2925 0.3681 6.3330 C 0 0 0 0 0 0 4.0196 1.2296 5.8399 O 0 0 0 0 0 0 2.1088 -0.0878 5.8536 N 0 0 0 0 0 0 1.6718 -1.1442 6.6359 N 0 0 0 0 0 0 0.6797 -1.2878 6.7698 H 0 0 0 0 0 0 1.4635 0.2993 4.6803 C 0 0 0 0 0 0 0.9272 -0.6904 3.8600 N 0 0 0 0 0 0 1.0737 -1.6564 4.0994 H 0 0 0 0 0 0 0.2595 -0.4468 2.7198 C 0 0 0 0 0 0 -0.1536 -1.3869 2.0453 O 0 0 0 0 0 0 0.0918 0.9730 2.3797 C 0 0 0 0 0 0 0.6176 1.9128 3.2117 C 0 0 0 0 0 0 1.3040 1.5482 4.3748 N 0 0 0 0 0 0 0.5073 3.4049 2.9549 C 0 0 0 0 0 0 -0.6874 1.3119 1.1141 C 0 0 0 0 0 0 0.1634 1.1526 -0.1516 C 0 0 0 0 0 0 -0.6037 1.5437 -1.2697 O 0 0 0 0 0 0 4.7160 -0.1798 8.4725 C 0 0 0 0 0 0 6.0757 -0.4351 7.8099 C 0 0 0 0 0 0 7.0904 -0.2759 8.7779 O 0 0 0 0 0 0 2.1945 -1.7414 9.7435 H 0 0 0 0 0 0 1.3441 -2.8216 8.6319 H 0 0 0 0 0 0 3.0851 -2.9949 8.8752 H 0 0 0 0 0 0 -0.5256 3.7360 3.0647 H 0 0 0 0 0 0 1.1187 3.9728 3.6576 H 0 0 0 0 0 0 0.8458 3.6500 1.9477 H 0 0 0 0 0 0 -1.0782 2.3273 1.1687 H 0 0 0 0 0 0 -1.5658 0.6672 1.0535 H 0 0 0 0 0 0 0.4833 0.1167 -0.2770 H 0 0 0 0 0 0 1.0607 1.7708 -0.0951 H 0 0 0 0 0 0 -0.1037 1.3865 -2.0573 H 0 0 0 0 0 0 4.6643 0.8489 8.8312 H 0 0 0 0 0 0 4.6080 -0.8202 9.3481 H 0 0 0 0 0 0 6.1237 -1.4443 7.3983 H 0 0 0 0 0 0 6.2492 0.2643 6.9903 H 0 0 0 0 0 0 7.9332 -0.3335 8.3520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01637718 > -5.27956 > 8.32171e-05 > 1 > ZINC01637718-367 $$$$ ZINC01637718 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.6615 -2.7849 8.3324 C 0 0 0 0 0 0 2.6980 -1.5413 7.4713 C 0 0 0 0 0 0 3.4272 -0.4265 7.6003 C 0 0 0 0 0 0 3.0626 0.4771 6.5133 C 0 0 0 0 0 0 3.5162 1.6012 6.2772 O 0 0 0 0 0 0 2.1167 -0.1775 5.7954 N 0 0 0 0 0 0 1.9034 -1.4083 6.3726 N 0 0 0 0 0 0 1.1979 -2.0266 5.9838 H 0 0 0 0 0 0 1.4121 0.2336 4.6564 C 0 0 0 0 0 0 0.5468 -0.5781 4.1306 N 0 0 0 0 0 0 2.3930 2.0794 4.6432 H 0 0 0 0 0 0 -0.1629 -0.1717 2.9961 C 0 0 0 0 0 0 -0.9733 -0.9344 2.4789 O 0 0 0 0 0 0 0.1010 1.1750 2.4429 C 0 0 0 0 0 0 1.0238 1.9541 3.0596 C 0 0 0 0 0 0 1.7021 1.4985 4.1738 N 0 0 0 0 0 0 1.4073 3.3555 2.6110 C 0 0 0 0 0 0 -0.6912 1.6211 1.2186 C 0 0 0 0 0 0 -0.2609 0.8921 -0.0613 C 0 0 0 0 0 0 -0.9335 1.4677 -1.1607 O 0 0 0 0 0 0 4.4345 -0.0857 8.6822 C 0 0 0 0 0 0 5.8679 0.0009 8.1443 C 0 0 0 0 0 0 6.7400 0.2796 9.2178 O 0 0 0 0 0 0 2.3631 -2.5315 9.3502 H 0 0 0 0 0 0 1.9555 -3.5189 7.9425 H 0 0 0 0 0 0 3.6484 -3.2470 8.3713 H 0 0 0 0 0 0 0.5514 4.0271 2.6903 H 0 0 0 0 0 0 2.2162 3.7753 3.2101 H 0 0 0 0 0 0 1.7352 3.3446 1.5704 H 0 0 0 0 0 0 -0.5997 2.6963 1.0741 H 0 0 0 0 0 0 -1.7507 1.4388 1.4055 H 0 0 0 0 0 0 -0.5037 -0.1706 -0.0066 H 0 0 0 0 0 0 0.8158 0.9759 -0.2162 H 0 0 0 0 0 0 -0.8247 0.9058 -1.9144 H 0 0 0 0 0 0 4.1470 0.8629 9.1375 H 0 0 0 0 0 0 4.3805 -0.8372 9.4704 H 0 0 0 0 0 0 6.1608 -0.9391 7.6738 H 0 0 0 0 0 0 5.9577 0.7885 7.3944 H 0 0 0 0 0 0 7.6230 0.3606 8.8876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01637718 > -14.6735 > 7.55877e-05 > 1 > ZINC01637718-368 $$$$ ZINC01639000 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.8774 -2.2792 -0.5968 C 0 0 0 0 0 0 0.5434 -2.3264 -0.6893 N 0 0 0 0 0 0 -0.1789 -1.2052 -0.4845 C 0 0 0 0 0 0 0.4965 -0.0021 -0.1726 C 0 0 0 0 0 0 1.9103 -0.1069 -0.1041 C 0 0 0 0 0 0 2.6576 -1.2288 -0.3183 N 0 0 0 0 0 0 2.3522 1.1644 0.2070 N 0 0 0 0 0 0 1.2134 1.9380 0.2879 C 0 0 0 0 0 0 0.0898 1.3009 0.0837 N 0 0 0 0 0 0 3.7262 1.6006 0.3859 C 0 0 0 0 0 0 4.4195 1.7953 -0.9616 C 0 0 0 0 0 0 4.8448 2.9024 -1.2801 O 0 0 0 0 0 0 4.5259 0.7170 -1.7472 N 0 0 0 0 0 0 5.1244 0.6970 -3.0749 C 0 0 0 0 0 0 6.6543 0.5730 -2.9990 C 0 0 0 0 0 0 7.3046 0.4938 -4.3868 C 0 0 0 0 0 0 8.8331 0.4054 -4.3149 C 0 0 0 0 0 0 9.3480 0.3064 -5.6248 O 0 0 0 0 0 0 -1.5072 -1.2850 -0.5902 N 0 0 0 0 0 0 2.3883 -3.2171 -0.7709 H 0 0 0 0 0 0 1.2410 2.9980 0.5045 H 0 0 0 0 0 0 3.7423 2.5313 0.9544 H 0 0 0 0 0 0 4.2642 0.8554 0.9732 H 0 0 0 0 0 0 4.0982 -0.1373 -1.4021 H 0 0 0 0 0 0 4.7055 -0.1464 -3.6247 H 0 0 0 0 0 0 4.8415 1.5977 -3.6240 H 0 0 0 0 0 0 7.0602 1.4307 -2.4599 H 0 0 0 0 0 0 6.9225 -0.3124 -2.4213 H 0 0 0 0 0 0 6.9152 -0.3732 -4.9223 H 0 0 0 0 0 0 7.0214 1.3700 -4.9721 H 0 0 0 0 0 0 9.2469 1.2892 -3.8266 H 0 0 0 0 0 0 9.1436 -0.4663 -3.7369 H 0 0 0 0 0 0 10.2929 0.2838 -5.5847 H 0 0 0 0 0 0 -2.0512 -0.4474 -0.4428 H 0 0 0 0 0 0 -1.9376 -2.1667 -0.8164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01639000 > -40.6103 > 0.000124262 > 1 > ZINC01639000-369 $$$$ ZINC01644612 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -3.4652 2.8278 4.7869 C 0 0 0 0 0 0 -2.5255 2.5072 3.6426 C 0 0 0 0 0 0 -2.6673 1.2962 2.9313 C 0 0 0 0 0 0 -1.7901 0.9938 1.8706 C 0 0 0 0 0 0 -0.7735 1.9051 1.5264 C 0 0 0 0 0 0 -0.6219 3.1126 2.2350 C 0 0 0 0 0 0 -1.5003 3.4133 3.2953 C 0 0 0 0 0 0 0.3243 1.5272 0.1623 S 0 0 0 0 0 0 0.4883 0.0696 0.0873 O 0 0 0 0 0 0 1.4856 2.4275 0.2099 O 0 0 0 0 0 0 -0.6106 1.9808 -1.2024 N 0 0 2 0 0 0 -0.8509 3.3976 -1.4637 C 0 0 0 0 0 0 -1.5444 3.5792 -2.8206 C 0 0 0 0 0 0 -1.6956 5.0578 -3.2053 C 0 0 0 0 0 0 -2.4382 5.2428 -4.5403 C 0 0 0 0 0 0 -2.5512 6.7229 -4.9821 C 0 0 2 0 0 0 -2.7842 7.3683 -4.1334 H 0 0 0 0 0 0 -3.5581 6.9485 -6.0848 C 0 0 0 0 0 0 -3.6045 6.0754 -6.9724 O 0 0 0 0 0 0 -3.0666 2.4347 5.7226 H 0 0 0 0 0 0 -3.5964 3.9049 4.8956 H 0 0 0 0 0 0 -4.4482 2.3859 4.6206 H 0 0 0 0 0 0 -3.4442 0.5937 3.1984 H 0 0 0 0 0 0 -1.8849 0.0668 1.3237 H 0 0 0 0 0 0 0.1682 3.7974 1.9629 H 0 0 0 0 0 0 -1.3806 4.3380 3.8420 H 0 0 0 0 0 0 -1.4219 1.3743 -1.3053 H 0 0 0 0 0 0 -1.4554 3.8191 -0.6593 H 0 0 0 0 0 0 0.1069 3.9212 -1.4552 H 0 0 0 0 0 0 -0.9719 3.0629 -3.5934 H 0 0 0 0 0 0 -2.5267 3.1043 -2.7965 H 0 0 0 0 0 0 -2.2368 5.5824 -2.4158 H 0 0 0 0 0 0 -0.7063 5.5129 -3.2591 H 0 0 0 0 0 0 -1.9675 4.6464 -5.3243 H 0 0 0 0 0 0 -3.4453 4.8335 -4.4334 H 0 0 0 0 0 0 -1.3158 6.6270 -6.5173 H 0 0 0 0 0 0 -1.6128 8.1346 -5.9794 H 0 0 0 0 0 0 -3.9694 8.1199 -6.1703 O 0 5 0 0 0 0 -1.3688 7.1981 -5.6848 N 0 3 0 0 0 0 -0.5375 7.1630 -5.1228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 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 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 36 39 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 M CHG 2 38 -1 39 1 M END > ZINC01644612 > 16_R_39_18_15_17 > -97.03 > 9.09115e-05 > 1 > 11_S_8_12_27 > 16_R_39_18_15_17 > 11_S_8_12_27 > 16_R_39_18_15_17 > ZINC01644612-370 $$$$ ZINC01647198 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.4136 6.4280 3.2917 C 0 0 0 0 0 0 4.8846 6.4449 3.2577 C 0 0 0 0 0 0 4.4425 5.2615 2.6073 O 0 0 0 0 0 0 3.0879 5.0814 2.4562 C 0 0 0 0 0 0 2.0831 6.0338 2.9312 C 0 0 0 0 0 0 0.7692 5.8406 2.7117 C 0 0 0 0 0 0 0.2929 4.6432 1.9983 C 0 0 0 0 0 0 1.2959 3.6267 1.5456 C 0 0 0 0 0 0 2.6961 3.9634 1.8122 C 0 0 0 0 0 0 0.8931 2.4714 0.9427 C 0 0 0 0 0 0 -0.5465 2.3243 0.6131 C 0 0 0 0 0 0 -1.1197 1.3650 -0.1616 C 0 0 0 0 0 0 -2.5011 1.3526 -0.3432 N 0 0 0 0 0 0 -2.9048 0.6153 -0.9038 H 0 0 0 0 0 0 -3.3335 2.2500 0.2175 C 0 0 0 0 0 0 -4.5431 2.1353 0.0434 O 0 0 0 0 0 0 -2.7635 3.2846 0.9576 N 0 0 0 0 0 0 -1.4979 3.3707 1.1381 C 0 0 0 0 0 0 -0.9571 4.5115 1.8317 N 0 0 0 0 0 0 -0.4566 0.2384 -0.9350 C 0 0 0 0 0 0 1.8345 1.4529 0.7041 N 0 0 0 0 0 0 2.2753 0.3902 1.6203 C 0 0 0 0 0 0 2.3674 -0.9562 0.8698 C 0 0 0 0 0 0 3.7001 0.7457 2.1063 C 0 0 0 0 0 0 4.5048 1.1018 0.9902 O 0 0 0 0 0 0 1.3490 0.2585 2.8568 C 0 0 0 0 0 0 0.0810 -0.2106 2.4574 O 0 0 0 0 0 0 6.8033 7.3201 3.7822 H 0 0 0 0 0 0 6.7822 5.5578 3.8349 H 0 0 0 0 0 0 6.8250 6.3931 2.2828 H 0 0 0 0 0 0 4.5419 7.3299 2.7189 H 0 0 0 0 0 0 4.4974 6.4897 4.2769 H 0 0 0 0 0 0 2.3661 6.9258 3.4676 H 0 0 0 0 0 0 0.0158 6.5361 3.0522 H 0 0 0 0 0 0 3.4785 3.3336 1.4309 H 0 0 0 0 0 0 -0.4183 -0.6613 -0.3259 H 0 0 0 0 0 0 -1.0261 -0.0075 -1.8321 H 0 0 0 0 0 0 0.5456 0.5014 -1.2706 H 0 0 0 0 0 0 2.7109 1.7903 0.3089 H 0 0 0 0 0 0 2.9970 -0.8781 -0.0169 H 0 0 0 0 0 0 2.7980 -1.7293 1.5064 H 0 0 0 0 0 0 1.4029 -1.3341 0.5468 H 0 0 0 0 0 0 3.6814 1.5687 2.8220 H 0 0 0 0 0 0 4.1531 -0.0980 2.6303 H 0 0 0 0 0 0 5.3985 1.2192 1.2819 H 0 0 0 0 0 0 1.7616 -0.4481 3.5785 H 0 0 0 0 0 0 1.2411 1.2104 3.3791 H 0 0 0 0 0 0 -0.1112 0.2213 1.6353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 19 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 21 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 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 18 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01647198 > 43.3848 > 0.000122878 > 1 > ZINC01647198-371 $$$$ ZINC01649515 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.0811 -2.2312 2.4153 C 0 0 0 0 0 0 -4.0169 -1.1441 2.4264 C 0 0 0 0 0 0 -3.8148 -0.4885 3.4418 O 0 0 0 0 0 0 -3.3418 -0.9508 1.2894 N 0 0 0 0 0 0 -2.2690 0.0236 1.1012 C 0 0 2 0 0 0 -1.6730 0.0120 2.0161 H 0 0 0 0 0 0 -2.8702 1.4434 0.8657 C 0 0 2 0 0 0 -3.7164 1.5891 1.5391 H 0 0 0 0 0 0 -3.3557 1.6831 -0.5785 C 0 0 2 0 0 0 -4.3002 1.1555 -0.7230 H 0 0 0 0 0 0 -2.3217 1.1500 -1.5918 C 0 0 1 0 0 0 -1.4031 1.7365 -1.5257 H 0 0 0 0 0 0 -2.1020 -0.2216 -1.2805 O 0 0 0 0 0 0 -1.3930 -0.4688 -0.0982 C 0 0 1 0 0 0 -1.2765 -1.5530 -0.0305 H 0 0 0 0 0 0 -0.0118 0.0331 -0.1709 N 0 0 0 0 0 0 0.7937 -0.3682 -1.2065 C 0 0 0 0 0 0 0.4354 -1.1267 -2.1047 O 0 0 0 0 0 0 2.0451 0.1346 -1.1920 N 0 0 0 0 0 0 2.6478 -0.1214 -1.9542 H 0 0 0 0 0 0 2.5577 0.9504 -0.2499 C 0 0 0 0 0 0 3.7079 1.3788 -0.3081 O 0 0 0 0 0 0 1.6509 1.2867 0.8781 C 0 0 0 0 0 0 0.4472 0.8112 0.8855 N 0 0 0 0 0 0 -2.8073 1.1350 -3.0461 C 0 0 0 0 0 0 -1.7191 0.7528 -3.8613 O 0 0 0 0 0 0 -3.5714 3.0842 -0.7373 O 0 0 0 0 0 0 -1.9911 2.5006 1.1854 O 0 0 0 0 0 0 -4.6378 -3.2001 2.1861 H 0 0 0 0 0 0 -5.5602 -2.3004 3.3926 H 0 0 0 0 0 0 -5.8501 -2.0091 1.6757 H 0 0 0 0 0 0 -3.5697 -1.5241 0.4921 H 0 0 0 0 0 0 2.0062 1.9227 1.6891 H 0 0 0 0 0 0 -3.6400 0.4431 -3.1797 H 0 0 0 0 0 0 -3.1437 2.1238 -3.3587 H 0 0 0 0 0 0 -1.3323 -0.0269 -3.4754 H 0 0 0 0 0 0 -3.9506 3.2463 -1.5889 H 0 0 0 0 0 0 -2.3602 3.2371 0.7037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 M END > ZINC01649515 > 5_R_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_13_16_5_15 > -0.528191 > 5.04716e-05 > 1 > 5_R_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_13_16_5_15 > 5_R_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_13_16_5_15 > ZINC01649515-372 $$$$ ZINC01656858 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.0485 1.3834 -1.1814 C 0 0 0 0 0 0 2.6142 1.5937 0.2780 C 0 0 2 0 0 0 3.1823 2.4238 0.6987 H 0 0 0 0 0 0 2.9081 0.3490 1.1274 C 0 0 0 0 0 0 4.2931 0.0662 1.2178 O 0 0 0 0 0 0 4.5746 -0.9563 2.1958 C 0 0 0 0 0 0 3.4741 -2.4619 2.1924 P 0 0 0 0 0 0 3.4214 -2.9567 0.7620 O 0 0 0 0 0 0 1.1993 1.9575 0.3475 N 0 0 0 0 0 0 0.1376 1.1529 0.7376 C 0 0 0 0 0 0 -1.0426 1.7230 0.6905 N 0 0 0 0 0 0 -0.7611 3.0042 0.2451 C 0 0 0 0 0 0 0.6304 3.1762 0.0227 C 0 0 0 0 0 0 1.2358 4.3193 -0.4209 N 0 0 0 0 0 0 0.3494 5.2956 -0.6290 C 0 0 0 0 0 0 -0.9786 5.2738 -0.4622 N 0 0 0 0 0 0 -1.5615 4.1378 -0.0244 C 0 0 0 0 0 0 -2.8870 4.1313 0.1387 N 0 0 0 0 0 0 2.8857 2.2774 -1.7819 H 0 0 0 0 0 0 4.1088 1.1330 -1.2290 H 0 0 0 0 0 0 2.5007 0.5571 -1.6352 H 0 0 0 0 0 0 2.5052 0.4936 2.1320 H 0 0 0 0 0 0 2.4023 -0.4971 0.6631 H 0 0 0 0 0 0 5.5997 -1.2864 2.0480 H 0 0 0 0 0 0 4.5333 -0.5184 3.1904 H 0 0 0 0 0 0 0.2628 0.1234 1.0682 H 0 0 0 0 0 0 0.7658 6.2287 -0.9792 H 0 0 0 0 0 0 -3.4243 4.9585 -0.0484 H 0 0 0 0 0 0 -3.2984 3.2728 0.4779 H 0 0 0 0 0 0 4.1227 -3.4503 3.1375 O 0 5 0 0 0 0 2.1147 -1.9915 2.6836 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC01656858 > 2_R_9_4_1_3 > -12.8818 > 0.000123395 > 1 > 2_R_9_4_1_3 > 2_R_9_4_1_3 > ZINC01656858-373 $$$$ ZINC01659666 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.9057 5.2243 3.1798 C 0 0 0 0 0 0 2.5295 3.7254 3.1669 C 0 0 0 0 0 0 1.3325 3.5262 4.1198 C 0 0 0 0 0 0 2.3112 3.1646 1.7176 C 0 0 1 0 0 0 1.5345 3.7698 1.2474 H 0 0 0 0 0 0 3.5856 3.3554 0.8572 C 0 0 0 0 0 0 4.7027 3.1437 1.3150 O 0 0 0 0 0 0 3.4414 3.7419 -0.4060 N 0 0 0 0 0 0 1.8237 1.7521 1.7401 N 0 0 2 0 0 0 1.8922 0.9474 0.5114 C 0 0 2 0 0 0 1.6482 1.6048 -0.3253 H 0 0 0 0 0 0 0.7467 -0.0497 0.6980 C 0 0 1 0 0 0 1.0980 -1.0636 0.8923 H 0 0 0 0 0 0 -0.0587 0.4781 1.8784 C 0 0 1 0 0 0 0.0564 -0.1157 2.7858 H 0 0 0 0 0 0 0.4060 1.8096 2.0273 O 0 0 0 0 0 0 -1.4899 0.5008 1.3471 C 0 0 0 0 0 0 -2.4808 0.7531 2.0258 O 0 0 0 0 0 0 -1.5025 0.2225 0.0517 N 0 0 0 0 0 0 -0.2933 -0.0461 -0.4220 C 0 0 0 0 0 0 -0.0369 -0.2717 -1.6012 O 0 0 0 0 0 0 3.1984 0.2546 0.2102 C 0 0 0 0 0 0 3.7123 -0.0492 -1.0214 C 0 0 0 0 0 0 4.9488 -0.7224 -0.8392 C 0 0 0 0 0 0 5.1594 -0.8270 0.5039 C 0 0 0 0 0 0 4.0901 -0.2436 1.1617 N 0 0 0 0 0 0 3.9761 -0.1756 2.6075 C 0 0 0 0 0 0 2.1271 5.8329 2.7195 H 0 0 0 0 0 0 3.0474 5.5859 4.1986 H 0 0 0 0 0 0 3.8393 5.4209 2.6521 H 0 0 0 0 0 0 3.3678 3.1823 3.6069 H 0 0 0 0 0 0 1.1487 2.4702 4.3173 H 0 0 0 0 0 0 1.5115 3.9939 5.0881 H 0 0 0 0 0 0 0.4190 3.9553 3.7069 H 0 0 0 0 0 0 2.5345 3.9360 -0.7942 H 0 0 0 0 0 0 4.2827 3.8216 -0.9552 H 0 0 0 0 0 0 -2.3359 0.2350 -0.5095 H 0 0 0 0 0 0 3.2420 0.1894 -1.9648 H 0 0 0 0 0 0 5.6122 -1.0914 -1.6082 H 0 0 0 0 0 0 5.9805 -1.2656 1.0531 H 0 0 0 0 0 0 2.9736 -0.4642 2.9216 H 0 0 0 0 0 0 4.6931 -0.8500 3.0758 H 0 0 0 0 0 0 4.1852 0.8405 2.9433 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 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 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 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01659666 > 4_S_9_6_2_5 > 9_S_16_4_10 > 10_R_9_22_12_11 > 12_S_20_14_10_13 > 14_R_16_17_12_15 > -3.30494 > 7.43517e-05 > 1 > 4_S_9_6_2_5 > 9_S_16_4_10 > 10_R_9_22_12_11 > 12_S_20_14_10_13 > 14_R_16_17_12_15 > 4_S_9_6_2_5 > 9_S_16_4_10 > 10_R_9_22_12_11 > 12_S_20_14_10_13 > 14_R_16_17_12_15 > ZINC01659666-374 $$$$ ZINC01664993 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -0.3639 -0.1591 -0.6702 C 0 0 0 0 0 0 0.0291 1.3102 -0.5990 C 0 0 0 0 0 0 1.1774 1.6337 -0.8866 O 0 0 0 0 0 0 -0.9481 2.1542 -0.2255 N 0 0 0 0 0 0 -0.9222 3.5664 -0.0548 C 0 0 0 0 0 0 0.2580 4.3478 -0.0408 C 0 0 0 0 0 0 0.1897 5.7424 0.1517 C 0 0 0 0 0 0 -1.0574 6.3854 0.3375 C 0 0 0 0 0 0 -2.2312 5.6000 0.3284 C 0 0 0 0 0 0 -2.1641 4.2071 0.1363 C 0 0 0 0 0 0 -1.1706 7.8601 0.5507 C 0 0 0 0 0 0 -2.2514 8.4171 0.7528 O 0 0 0 0 0 0 0.1272 8.6713 0.5192 C 0 0 0 0 0 0 -0.0511 10.1891 0.7137 C 0 0 0 0 0 0 1.2582 10.9881 0.5379 C 0 0 1 0 0 0 1.7027 10.7603 -0.4320 H 0 0 0 0 0 0 1.0531 12.5084 0.5882 C 0 0 0 0 0 0 1.4294 13.0919 1.6360 O 0 0 0 0 0 0 2.2225 10.7046 1.5870 N 0 0 0 0 0 0 3.1495 9.7494 1.6483 C 0 0 0 0 0 0 3.2276 8.8183 0.8476 O 0 0 0 0 0 0 4.1406 9.8467 2.7981 C 0 0 0 0 0 0 0.4936 -0.7660 -0.9628 H 0 0 0 0 0 0 -0.7123 -0.5103 0.3009 H 0 0 0 0 0 0 -1.1528 -0.3090 -1.4070 H 0 0 0 0 0 0 -1.8433 1.7242 -0.0655 H 0 0 0 0 0 0 1.2343 3.9053 -0.1686 H 0 0 0 0 0 0 1.1145 6.3028 0.1571 H 0 0 0 0 0 0 -3.1944 6.0706 0.4707 H 0 0 0 0 0 0 -3.0828 3.6397 0.1356 H 0 0 0 0 0 0 0.7765 8.2823 1.3014 H 0 0 0 0 0 0 0.6261 8.4894 -0.4323 H 0 0 0 0 0 0 -0.7756 10.5625 -0.0124 H 0 0 0 0 0 0 -0.4786 10.3983 1.6950 H 0 0 0 0 0 0 2.2639 11.5368 2.1780 H 0 0 0 0 0 0 3.6200 9.7685 3.7521 H 0 0 0 0 0 0 4.8767 9.0454 2.7372 H 0 0 0 0 0 0 4.6652 10.8015 2.7621 H 0 0 0 0 0 0 0.5332 13.0528 -0.4062 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC01664993 > 15_S_19_17_14_16 > -39.0424 > 7.84758e-05 > 1 > 15_S_19_17_14_16 > 15_S_19_17_14_16 > ZINC01664993-375 $$$$ ZINC01665134 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.8566 -3.6226 4.7826 C 0 0 0 0 0 0 4.7483 -3.3262 3.2824 C 0 0 0 0 0 0 3.2998 -3.3805 2.7756 C 0 0 0 0 0 0 3.1901 -3.0812 1.2709 C 0 0 0 0 0 0 1.8158 -3.1088 0.8075 N 0 0 0 0 0 0 1.0117 -2.0562 0.4137 C 0 0 0 0 0 0 -0.1807 -2.7180 0.0699 C 0 0 0 0 0 0 -1.2276 -1.8711 -0.3740 C 0 0 0 0 0 0 -0.9999 -0.5338 -0.4161 N 0 0 0 0 0 0 0.1921 -0.0728 -0.0573 C 0 0 0 0 0 0 1.2687 -0.7158 0.3711 N 0 0 0 0 0 0 0.3366 1.2730 -0.1373 N 0 0 0 0 0 0 -2.4491 -2.3033 -0.7635 N 0 0 0 0 0 0 -3.6503 -1.7973 -0.1083 C 0 0 0 0 0 0 -3.9105 -2.5326 1.2162 C 0 0 0 0 0 0 -2.9796 -2.1102 2.1943 O 0 0 0 0 0 0 -2.5968 -3.3996 -1.7167 C 0 0 0 0 0 0 -2.1175 -2.9902 -3.1187 C 0 0 0 0 0 0 -0.7044 -3.0219 -3.1746 O 0 0 0 0 0 0 -0.0424 -4.0858 0.2775 N 0 0 0 0 0 0 1.1641 -4.3039 0.7117 N 0 0 0 0 0 0 4.2896 -2.9000 5.3704 H 0 0 0 0 0 0 4.4768 -4.6175 5.0174 H 0 0 0 0 0 0 5.8944 -3.5777 5.1143 H 0 0 0 0 0 0 5.3573 -4.0430 2.7297 H 0 0 0 0 0 0 5.1715 -2.3414 3.0794 H 0 0 0 0 0 0 2.6926 -2.6639 3.3307 H 0 0 0 0 0 0 2.8791 -4.3658 2.9831 H 0 0 0 0 0 0 3.7620 -3.8062 0.6908 H 0 0 0 0 0 0 3.6076 -2.0981 1.0485 H 0 0 0 0 0 0 1.1156 1.6734 0.3577 H 0 0 0 0 0 0 -0.5126 1.8084 -0.2118 H 0 0 0 0 0 0 -3.5666 -0.7233 0.0667 H 0 0 0 0 0 0 -4.5044 -1.9237 -0.7739 H 0 0 0 0 0 0 -4.9150 -2.3060 1.5758 H 0 0 0 0 0 0 -3.8525 -3.6138 1.0811 H 0 0 0 0 0 0 -3.0464 -2.6818 2.9442 H 0 0 0 0 0 0 -2.0675 -4.2895 -1.3749 H 0 0 0 0 0 0 -3.6471 -3.6860 -1.7749 H 0 0 0 0 0 0 -2.5032 -3.6903 -3.8609 H 0 0 0 0 0 0 -2.4891 -1.9994 -3.3859 H 0 0 0 0 0 0 -0.4245 -2.6362 -3.9911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 21 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 20 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 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 M END > ZINC01665134 > -59.4707 > 6.11956e-05 > 1 > ZINC01665134-376 $$$$ ZINC01666581 3D Structure written by MMmdl. 32 31 0 0 1 0 999 V2000 -1.1462 2.6300 2.9284 C 0 0 0 0 0 0 -1.4630 2.9380 1.4453 C 0 0 0 0 0 0 -0.5873 4.1247 0.9684 C 0 0 0 0 0 0 -2.9498 3.3794 1.3236 C 0 0 0 0 0 0 -3.2418 4.5445 2.0791 O 0 0 0 0 0 0 -1.2467 1.6701 0.5374 C 0 0 1 0 0 0 -1.4747 1.9495 -0.4922 H 0 0 0 0 0 0 0.1592 1.0197 0.4942 C 0 0 0 0 0 0 1.1739 1.6225 0.8311 O 0 0 0 0 0 0 0.1779 -0.2543 0.0839 N 0 0 0 0 0 0 1.3648 -1.1025 -0.0139 C 0 0 0 0 0 0 0.9881 -2.5193 -0.4656 C 0 0 0 0 0 0 2.4541 -3.5779 -0.5609 S 0 0 0 0 0 0 3.2953 -2.8814 -1.5417 O 0 0 0 0 0 0 2.9562 -3.5602 0.8185 O 0 0 0 0 0 0 -2.1799 0.6618 0.9070 O 0 0 0 0 0 0 -0.1112 2.3169 3.0668 H 0 0 0 0 0 0 -1.2951 3.5106 3.5537 H 0 0 0 0 0 0 -1.7879 1.8433 3.3238 H 0 0 0 0 0 0 -0.7559 4.3440 -0.0857 H 0 0 0 0 0 0 -0.8028 5.0350 1.5278 H 0 0 0 0 0 0 0.4777 3.9430 1.1000 H 0 0 0 0 0 0 -3.2038 3.5666 0.2792 H 0 0 0 0 0 0 -3.6205 2.5903 1.6665 H 0 0 0 0 0 0 -4.1636 4.7334 1.9952 H 0 0 0 0 0 0 -0.7188 -0.6495 -0.1569 H 0 0 0 0 0 0 2.0768 -0.6656 -0.7166 H 0 0 0 0 0 0 1.8713 -1.1448 0.9522 H 0 0 0 0 0 0 0.3290 -3.0272 0.2306 H 0 0 0 0 0 0 0.5643 -2.5467 -1.4642 H 0 0 0 0 0 0 -1.8558 0.2910 1.7170 H 0 0 0 0 0 0 1.8865 -4.8553 -1.0093 O 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 32 1 0 0 0 16 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC01666581 > 6_S_16_8_2_7 > -45.0168 > 0.000101332 > 1 > 6_S_16_8_2_7 > 6_S_16_8_2_7 > ZINC01666581-377 $$$$ ZINC01668833 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.3224 7.8900 0.5744 C 0 0 0 0 0 0 4.2838 6.4700 1.1452 C 0 0 0 0 0 0 4.0984 5.5475 0.0863 O 0 0 0 0 0 0 4.0273 4.2396 0.3666 C 0 0 0 0 0 0 4.1193 3.7466 1.4925 O 0 0 0 0 0 0 3.8151 3.3934 -0.8913 C 0 0 0 0 0 0 3.6541 1.9002 -0.5557 C 0 0 0 0 0 0 2.4577 1.2666 -0.2885 C 0 0 0 0 0 0 1.1550 2.0107 -0.2691 C 0 0 0 0 0 0 1.0752 3.2358 -0.2256 O 0 0 0 0 0 0 -0.0494 1.2848 -0.2883 N 0 0 0 0 0 0 -0.0177 -0.0028 -0.1619 C 0 0 0 0 0 0 1.1881 -0.7841 -0.0045 C 0 0 0 0 0 0 1.0962 -2.1323 0.1429 C 0 0 0 0 0 0 -0.1255 -2.8221 0.1328 N 0 0 0 0 0 0 -1.2193 -2.1450 -0.0167 C 0 0 0 0 0 0 -1.1772 -0.7646 -0.1598 N 0 0 0 0 0 0 -2.4535 -2.7532 -0.0387 N 0 0 0 0 0 0 2.1681 -2.9757 0.3333 N 0 0 0 0 0 0 2.3796 -0.1062 -0.0217 N 0 0 0 0 0 0 3.2318 -0.6483 -0.0540 H 0 0 0 0 0 0 5.0018 1.2207 -0.5680 C 0 0 0 0 0 0 6.0470 1.7964 -0.8790 O 0 0 0 0 0 0 4.9972 -0.0854 -0.2166 O 0 0 0 0 0 0 6.2126 -0.8153 -0.2016 C 0 0 0 0 0 0 5.9165 -2.2605 0.2082 C 0 0 0 0 0 0 3.3920 8.1293 0.0589 H 0 0 0 0 0 0 4.4641 8.6231 1.3683 H 0 0 0 0 0 0 5.1407 8.0034 -0.1370 H 0 0 0 0 0 0 3.4695 6.3754 1.8654 H 0 0 0 0 0 0 5.2143 6.2489 1.6703 H 0 0 0 0 0 0 4.6592 3.5587 -1.5601 H 0 0 0 0 0 0 2.9627 3.7707 -1.4506 H 0 0 0 0 0 0 -2.0256 -0.2393 -0.2678 H 0 0 0 0 0 0 -3.3486 -2.3055 -0.1553 H 0 0 0 0 0 0 -2.5309 -3.7561 0.0563 H 0 0 0 0 0 0 1.9230 -3.9327 0.5417 H 0 0 0 0 0 0 2.9355 -2.6350 0.8903 H 0 0 0 0 0 0 6.6735 -0.7904 -1.1902 H 0 0 0 0 0 0 6.9119 -0.3580 0.5000 H 0 0 0 0 0 0 6.8321 -2.8518 0.2223 H 0 0 0 0 0 0 5.4769 -2.3036 1.2047 H 0 0 0 0 0 0 5.2253 -2.7333 -0.4904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 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 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01668833 > -27.3349 > 8.61655e-05 > 1 > ZINC01668833-378 $$$$ ZINC01671007 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.2794 2.2440 -2.3391 C 0 0 0 0 0 0 -2.6427 2.2207 -0.8362 C 0 0 0 0 0 0 -2.0450 3.4333 -0.2601 N 0 0 0 0 0 0 -1.6463 3.3691 0.9672 C 0 0 0 0 0 0 -1.6263 2.2321 1.7736 N 0 0 0 0 0 0 -1.8698 1.1022 1.1968 C 0 0 0 0 0 0 -2.1772 0.9708 -0.1670 N 0 0 0 0 0 0 -2.2534 -0.2035 -0.8395 C 0 0 0 0 0 0 -3.4566 -0.9340 -0.8959 C 0 0 0 0 0 0 -3.5192 -2.1511 -1.6002 C 0 0 0 0 0 0 -2.3829 -2.6747 -2.2664 C 0 0 0 0 0 0 -1.1788 -1.9306 -2.1945 C 0 0 0 0 0 0 -1.1136 -0.7143 -1.4894 C 0 0 0 0 0 0 -2.4452 -3.8532 -2.9486 N 0 0 0 0 0 0 -3.6524 -4.6775 -3.0643 C 0 0 0 0 0 0 -4.6193 -4.1442 -4.1356 C 0 0 0 0 0 0 -4.1737 -4.5260 -5.4225 O 0 0 0 0 0 0 -1.3126 -4.4553 -3.6592 C 0 0 0 0 0 0 -0.3564 -5.1950 -2.7075 C 0 0 0 0 0 0 -0.8905 -6.4612 -2.3726 O 0 0 0 0 0 0 -1.8168 -0.0591 1.9340 N 0 0 0 0 0 0 -1.1774 4.5188 1.5328 N 0 0 0 0 0 0 -4.1758 2.3654 -0.6962 C 0 0 0 0 0 0 -2.7689 1.4437 -2.8949 H 0 0 0 0 0 0 -2.5807 3.1832 -2.8043 H 0 0 0 0 0 0 -1.2037 2.1409 -2.4850 H 0 0 0 0 0 0 -4.3352 -0.5676 -0.3865 H 0 0 0 0 0 0 -4.4652 -2.6671 -1.6107 H 0 0 0 0 0 0 -0.2756 -2.2720 -2.6729 H 0 0 0 0 0 0 -0.1831 -0.1671 -1.4463 H 0 0 0 0 0 0 -3.3998 -5.7182 -3.2773 H 0 0 0 0 0 0 -4.1508 -4.7176 -2.0961 H 0 0 0 0 0 0 -5.6105 -4.5719 -3.9803 H 0 0 0 0 0 0 -4.7244 -3.0603 -4.0774 H 0 0 0 0 0 0 -4.6939 -4.0771 -6.0703 H 0 0 0 0 0 0 -1.6551 -5.1342 -4.4427 H 0 0 0 0 0 0 -0.7753 -3.6756 -4.1986 H 0 0 0 0 0 0 0.6030 -5.3525 -3.2016 H 0 0 0 0 0 0 -0.1611 -4.6157 -1.8044 H 0 0 0 0 0 0 -0.3619 -6.8429 -1.6896 H 0 0 0 0 0 0 -1.9603 -0.9767 1.5421 H 0 0 0 0 0 0 -1.5871 -0.0611 2.9150 H 0 0 0 0 0 0 -1.1269 5.3900 1.0357 H 0 0 0 0 0 0 -0.8356 4.5351 2.4778 H 0 0 0 0 0 0 -4.4873 2.3339 0.3487 H 0 0 0 0 0 0 -4.5235 3.3122 -1.1108 H 0 0 0 0 0 0 -4.7071 1.5738 -1.2227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 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 6 21 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 18 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 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 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC01671007 > -49.4915 > 0.000110302 > 1 > ZINC01671007-379 $$$$ ZINC01675885 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 5.8610 0.7089 3.1088 C 0 0 0 0 0 0 4.7540 0.3089 2.1562 C 0 0 0 0 0 0 3.9580 -0.8242 2.4313 C 0 0 0 0 0 0 2.9186 -1.1859 1.5510 C 0 0 0 0 0 0 2.6776 -0.4119 0.3999 C 0 0 0 0 0 0 3.4776 0.7105 0.1114 C 0 0 0 0 0 0 4.5164 1.0717 0.9924 C 0 0 0 0 0 0 1.3223 -0.8463 -0.6865 S 0 0 0 0 0 0 1.1320 -2.3024 -0.5946 O 0 0 0 0 0 0 1.5433 -0.1919 -1.9843 O 0 0 0 0 0 0 -0.0058 -0.1082 0.0945 N 0 0 1 0 0 0 -0.1053 1.3414 0.0523 C 0 0 2 0 0 0 0.7825 1.7826 -0.4001 H 0 0 0 0 0 0 -0.3544 1.9192 1.4589 C 0 0 0 0 0 0 0.7518 1.5866 2.4778 C 0 0 0 0 0 0 0.4258 2.1140 3.8690 C 0 0 0 0 0 0 1.1056 3.0043 4.3803 O 0 0 0 0 0 0 -0.6020 1.5372 4.5046 N 0 0 0 0 0 0 -0.9676 1.9593 5.7801 N 0 0 0 0 0 0 -1.2992 1.6482 -0.8490 C 0 0 0 0 0 0 -1.9188 0.6408 -1.2698 O 0 0 0 0 0 0 6.8079 0.2725 2.7908 H 0 0 0 0 0 0 5.9724 1.7933 3.1375 H 0 0 0 0 0 0 5.6463 0.3683 4.1222 H 0 0 0 0 0 0 4.1328 -1.4146 3.3189 H 0 0 0 0 0 0 2.2895 -2.0409 1.7521 H 0 0 0 0 0 0 3.2752 1.2935 -0.7758 H 0 0 0 0 0 0 5.1198 1.9409 0.7737 H 0 0 0 0 0 0 -0.8491 -0.2677 -0.5027 H 0 0 0 0 0 0 -0.4531 3.0035 1.3784 H 0 0 0 0 0 0 -1.3215 1.5624 1.8164 H 0 0 0 0 0 0 0.8895 0.5090 2.5521 H 0 0 0 0 0 0 1.7025 2.0063 2.1490 H 0 0 0 0 0 0 -1.1443 0.8168 4.0461 H 0 0 0 0 0 0 -0.1721 2.4726 6.1620 H 0 0 0 0 0 0 -1.7340 2.6243 5.6941 H 0 0 0 0 0 0 -1.6022 2.8429 -1.0328 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 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 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC01675885 > 12_R_11_20_14_13 > -61.7719 > 0.000120155 > 1 > 11_R_8_12_29 > 12_R_11_20_14_13 > 11_R_8_12_29 > 12_R_11_20_14_13 > ZINC01675885-380 $$$$ ZINC01678918 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0606 -4.5834 0.7276 C 0 0 0 0 0 0 0.5548 -4.5945 -0.6048 C 0 0 0 0 0 0 0.6828 -3.3914 -1.3412 C 0 0 0 0 0 0 0.3007 -2.2057 -0.6923 C 0 0 0 0 0 0 -0.1761 -2.1949 0.5932 C 0 0 0 0 0 0 -0.3160 -3.3690 1.3516 C 0 0 0 0 0 0 -0.4739 -0.7839 0.9431 C 0 0 0 0 0 0 -0.9311 -0.4078 2.0216 O 0 0 0 0 0 0 -0.1538 -0.0432 -0.1476 N 0 0 0 0 0 0 0.3108 -0.8016 -1.1721 C 0 0 0 0 0 0 0.6705 -0.4428 -2.2928 O 0 0 0 0 0 0 -0.2980 1.4166 -0.2143 C 0 0 0 0 0 0 0.9840 2.1503 0.2381 C 0 0 0 0 0 0 0.8794 3.6743 0.1381 C 0 0 0 0 0 0 -0.1908 4.2220 -0.1261 O 0 0 0 0 0 0 2.0003 4.3544 0.3484 N 0 0 0 0 0 0 2.1488 5.7935 0.3963 C 0 0 0 0 0 0 3.7154 6.0684 1.2481 S 0 0 0 0 0 0 3.3167 6.0921 2.6596 O 0 0 0 0 0 0 4.4727 4.8668 0.8571 O 0 0 0 0 0 0 -0.0274 -5.5123 1.2727 H 0 0 0 0 0 0 0.8385 -5.5318 -1.0618 H 0 0 0 0 0 0 1.0583 -3.3763 -2.3550 H 0 0 0 0 0 0 -0.6923 -3.3369 2.3646 H 0 0 0 0 0 0 -0.5526 1.7152 -1.2334 H 0 0 0 0 0 0 -1.1403 1.7332 0.4044 H 0 0 0 0 0 0 1.2176 1.8992 1.2734 H 0 0 0 0 0 0 1.8324 1.8308 -0.3684 H 0 0 0 0 0 0 2.8916 3.9160 0.5932 H 0 0 0 0 0 0 2.2548 6.2058 -0.6021 H 0 0 0 0 0 0 1.3675 6.3155 0.9422 H 0 0 0 0 0 0 4.1905 7.3396 0.6916 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC01678918 > -44.9205 > 9.28942e-05 > 1 > ZINC01678918-381 $$$$ ZINC01679068 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 5.0494 -1.9749 4.3566 C 0 0 0 0 0 0 4.8787 -0.7933 3.4133 C 0 0 0 0 0 0 5.6758 0.1393 3.4447 O 0 0 0 0 0 0 3.8366 -0.8408 2.5733 N 0 0 0 0 0 0 3.4842 0.2064 1.6195 C 0 0 1 0 0 0 3.6469 1.1778 2.0937 H 0 0 0 0 0 0 4.3614 0.1163 0.3578 C 0 0 0 0 0 0 3.9530 1.1810 -0.6675 C 0 0 0 0 0 0 2.4637 1.0742 -1.0274 C 0 0 0 0 0 0 1.5524 1.1726 0.2245 C 0 0 2 0 0 0 1.7268 2.1501 0.6808 H 0 0 0 0 0 0 1.9922 0.0939 1.2509 C 0 0 0 0 0 0 0.0323 1.0835 -0.1326 C 0 0 0 0 0 0 -0.4266 2.1591 -1.1412 C 0 0 0 0 0 0 -0.0843 3.3357 -1.0206 O 0 0 0 0 0 0 -1.1745 1.7498 -2.1793 N 0 0 0 0 0 0 -1.6008 2.6639 -3.1397 N 0 0 0 0 0 0 -0.9158 1.2552 1.0769 C 0 0 0 0 0 0 -0.5693 1.8913 2.0734 O 0 0 0 0 0 0 -2.1072 0.6351 1.0274 N 0 0 0 0 0 0 -2.9870 0.7245 2.1031 N 0 0 0 0 0 0 5.1855 -2.8982 3.7939 H 0 0 0 0 0 0 5.9258 -1.8296 4.9890 H 0 0 0 0 0 0 4.1779 -2.0778 5.0028 H 0 0 0 0 0 0 3.2314 -1.6438 2.6257 H 0 0 0 0 0 0 5.4120 0.2516 0.6206 H 0 0 0 0 0 0 4.2792 -0.8750 -0.0893 H 0 0 0 0 0 0 4.1606 2.1733 -0.2635 H 0 0 0 0 0 0 4.5627 1.0832 -1.5664 H 0 0 0 0 0 0 2.2827 0.1333 -1.5486 H 0 0 0 0 0 0 2.2332 1.8684 -1.7387 H 0 0 0 0 0 0 1.4088 0.1812 2.1680 H 0 0 0 0 0 0 1.7852 -0.8976 0.8466 H 0 0 0 0 0 0 -0.1493 0.0992 -0.5646 H 0 0 0 0 0 0 -1.3915 0.7751 -2.3256 H 0 0 0 0 0 0 -2.4310 3.1434 -2.7948 H 0 0 0 0 0 0 -0.8760 3.3779 -3.2288 H 0 0 0 0 0 0 -2.3868 0.0793 0.2334 H 0 0 0 0 0 0 -2.4294 0.9141 2.9379 H 0 0 0 0 0 0 -3.5901 1.5351 1.9718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC01679068 > 5_S_4_12_7_6 > 10_R_13_12_9_11 > 12.1915 > 0.000182484 > 1 > 5_S_4_12_7_6 > 10_R_13_12_9_11 > 5_S_4_12_7_6 > 10_R_13_12_9_11 > ZINC01679068-382 $$$$ ZINC01683110 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4155 1.9302 4.9826 C 0 0 0 0 0 0 0.9614 2.3069 3.6515 N 0 0 0 0 0 0 -0.0854 1.7540 3.0291 C 0 0 0 0 0 0 -0.7648 0.8613 3.5308 O 0 0 0 0 0 0 -0.4019 2.2829 1.6269 C 0 0 2 0 0 0 -1.0864 3.1284 1.7115 H 0 0 0 0 0 0 -0.9836 1.2304 0.6669 C 0 0 2 0 0 0 -0.5702 0.2420 0.8809 H 0 0 0 0 0 0 -0.4719 1.7119 -0.6763 C 0 0 2 0 0 0 -0.3540 0.8992 -1.3948 H 0 0 0 0 0 0 0.8755 2.3579 -0.3169 C 0 0 1 0 0 0 1.1956 3.1478 -0.9996 H 0 0 0 0 0 0 0.7992 2.7685 1.0191 O 0 0 0 0 0 0 1.9546 1.3293 -0.3993 N 0 0 0 0 0 0 2.6953 0.7353 0.6041 C 0 0 0 0 0 0 3.5826 -0.1391 0.2060 N 0 0 0 0 0 0 3.4550 -0.1271 -1.1768 C 0 0 0 0 0 0 2.4460 0.7912 -1.5667 C 0 0 0 0 0 0 2.0535 1.0634 -2.8418 N 0 0 0 0 0 0 2.7468 0.3441 -3.7310 C 0 0 0 0 0 0 3.7155 -0.5516 -3.5061 N 0 0 0 0 0 0 4.0951 -0.8111 -2.2379 C 0 0 0 0 0 0 5.0645 -1.7086 -2.0431 N 0 0 0 0 0 0 -1.4081 2.6376 -1.1872 O 0 0 0 0 0 0 -2.4120 1.1829 0.6608 O 0 0 0 0 0 0 1.6917 0.8750 5.0131 H 0 0 0 0 0 0 2.2856 2.5206 5.2701 H 0 0 0 0 0 0 0.6291 2.0976 5.7203 H 0 0 0 0 0 0 1.4517 3.0369 3.1520 H 0 0 0 0 0 0 2.5624 0.9653 1.6521 H 0 0 0 0 0 0 2.4907 0.5061 -4.7694 H 0 0 0 0 0 0 5.3514 -1.9036 -1.0954 H 0 0 0 0 0 0 5.4862 -2.1649 -2.8350 H 0 0 0 0 0 0 -2.2283 2.3394 -0.7981 H 0 0 0 0 0 0 -2.6901 0.8321 1.4988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC01683110 > 5_S_13_3_7_6 > 7_S_25_5_9_8 > 9_R_24_11_7_10 > 11_R_13_14_9_12 > 3.28127 > 0.000104771 > 1 > 5_S_13_3_7_6 > 7_S_25_5_9_8 > 9_R_24_11_7_10 > 11_R_13_14_9_12 > 5_S_13_3_7_6 > 7_S_25_5_9_8 > 9_R_24_11_7_10 > 11_R_13_14_9_12 > ZINC01683110-383 $$$$ ZINC01683188 3D Structure written by MMmdl. 29 28 0 0 1 0 999 V2000 -2.0691 -0.9649 -0.7542 C 0 0 0 0 0 0 -1.0240 -0.5459 -0.0241 C 0 0 0 0 0 0 0.2116 0.1157 -0.5967 C 0 0 0 0 0 0 0.3880 1.4022 -0.0387 O 0 0 0 0 0 0 1.4253 2.1437 -0.4386 C 0 0 0 0 0 0 2.2221 1.8141 -1.3190 O 0 0 0 0 0 0 1.4310 3.3095 0.2817 N 0 0 0 0 0 0 2.4979 4.2883 0.3995 C 0 0 1 0 0 0 3.4546 3.8205 0.1619 H 0 0 0 0 0 0 2.2643 5.5010 -0.5270 C 0 0 0 0 0 0 2.3614 5.1652 -2.0268 C 0 0 0 0 0 0 2.0143 6.3557 -2.9176 C 0 0 0 0 0 0 2.6261 7.4151 -2.8538 O 0 0 0 0 0 0 1.0243 6.1987 -3.7872 N 0 0 0 0 0 0 2.5343 4.6621 1.8863 C 0 0 0 0 0 0 1.4803 4.4670 2.5410 O 0 0 0 0 0 0 -2.9241 -1.4281 -0.2843 H 0 0 0 0 0 0 -2.0854 -0.8482 -1.8280 H 0 0 0 0 0 0 -1.0344 -0.6715 1.0493 H 0 0 0 0 0 0 0.1231 0.1891 -1.6817 H 0 0 0 0 0 0 1.0824 -0.5035 -0.3767 H 0 0 0 0 0 0 0.8218 3.3672 1.0952 H 0 0 0 0 0 0 1.2933 5.9430 -0.2994 H 0 0 0 0 0 0 3.0017 6.2690 -0.2856 H 0 0 0 0 0 0 3.3740 4.8363 -2.2612 H 0 0 0 0 0 0 1.7033 4.3321 -2.2671 H 0 0 0 0 0 0 0.5131 5.3323 -3.8066 H 0 0 0 0 0 0 0.7805 6.9851 -4.3643 H 0 0 0 0 0 0 3.6053 5.1105 2.3409 O 0 5 0 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01683188 > 8_S_7_15_10_9 > -76.8563 > 0.000158396 > 1 > 8_S_7_15_10_9 > 8_S_7_15_10_9 > ZINC01683188-384 $$$$ ZINC01684694 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4210 3.0810 -0.2257 C 0 0 0 0 0 0 -1.6945 2.6597 1.0395 C 0 0 0 0 0 0 -2.0945 3.2039 2.2797 C 0 0 0 0 0 0 -1.4316 2.8324 3.4645 C 0 0 0 0 0 0 -0.3818 1.8932 3.4165 C 0 0 0 0 0 0 0.0332 1.3590 2.1818 C 0 0 0 0 0 0 -0.6199 1.7376 0.9890 C 0 0 0 0 0 0 -0.1626 1.1418 -0.3307 C 0 0 0 0 0 0 0.1889 1.5182 4.5722 N 0 0 0 0 0 0 1.5111 1.9968 4.8962 C 0 0 2 0 0 0 2.1869 1.7544 4.0730 H 0 0 0 0 0 0 1.9894 1.3924 6.2156 C 0 0 2 0 0 0 1.1402 1.2393 6.8864 H 0 0 0 0 0 0 2.8922 2.4941 6.7228 C 0 0 1 0 0 0 3.8432 2.4999 6.1865 H 0 0 0 0 0 0 2.0551 3.7230 6.3589 C 0 0 2 0 0 0 1.2209 3.8196 7.0569 H 0 0 0 0 0 0 1.5488 3.3803 5.0662 O 0 0 0 0 0 0 2.8616 5.0271 6.2770 C 0 0 0 0 0 0 1.9880 6.1421 6.2505 O 0 0 0 0 0 0 3.0937 2.3065 8.1071 O 0 0 0 0 0 0 2.7294 0.2096 6.0305 O 0 0 0 0 0 0 -1.7545 3.3955 4.6412 N 0 0 0 0 0 0 -2.8611 2.2149 -0.7201 H 0 0 0 0 0 0 -3.2249 3.7849 -0.0090 H 0 0 0 0 0 0 -1.7320 3.5644 -0.9185 H 0 0 0 0 0 0 -2.9027 3.9190 2.3158 H 0 0 0 0 0 0 0.8413 0.6438 2.1548 H 0 0 0 0 0 0 -0.9726 0.5811 -0.7975 H 0 0 0 0 0 0 0.6776 0.4611 -0.1912 H 0 0 0 0 0 0 0.1557 1.9283 -1.0151 H 0 0 0 0 0 0 -0.4909 1.6905 5.3034 H 0 0 0 0 0 0 3.5000 5.1177 7.1572 H 0 0 0 0 0 0 3.5118 5.0280 5.4015 H 0 0 0 0 0 0 2.5020 6.9296 6.1589 H 0 0 0 0 0 0 3.3706 1.4044 8.2044 H 0 0 0 0 0 0 2.1711 -0.3802 5.5425 H 0 0 0 0 0 0 -0.9150 3.6300 5.1603 H 0 0 0 0 0 0 -2.3633 4.1962 4.5723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01684694 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 2.60661 > 5.74799e-05 > 1 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01684694-385 $$$$ ZINC01688113 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.8642 1.7277 0.9804 C 0 0 0 0 0 0 -0.2256 0.9274 -0.1556 C 0 0 0 0 0 0 -1.1973 0.7436 -1.1696 O 0 0 0 0 0 0 -2.0629 1.0503 1.4314 N 0 0 0 0 0 0 -2.8505 1.3963 2.4968 C 0 0 0 0 0 0 -2.3320 2.2369 3.3773 N 0 0 0 0 0 0 -3.1784 2.4930 4.3616 C 0 0 0 0 0 0 -4.3986 2.0248 4.5351 N 0 0 0 0 0 0 -4.7466 1.1994 3.5598 C 0 0 0 0 0 0 -4.0423 0.8297 2.5068 N 0 0 0 0 0 0 -5.9991 0.6507 3.6301 N 0 0 0 0 0 0 -6.8604 0.5989 4.7940 C 0 0 0 0 0 0 -8.2151 0.0104 4.3974 C 0 0 0 0 0 0 -7.9908 -1.2476 3.7862 O 0 0 0 0 0 0 -2.7549 3.3585 5.3347 N 0 0 0 0 0 0 -1.3905 3.7689 5.5971 C 0 0 0 0 0 0 -1.3835 4.8421 6.6866 C 0 0 0 0 0 0 -2.0592 4.3284 7.8206 O 0 0 0 0 0 0 -0.1671 1.8370 1.8125 H 0 0 0 0 0 0 -1.1289 2.7319 0.6468 H 0 0 0 0 0 0 0.1239 -0.0426 0.2024 H 0 0 0 0 0 0 0.6382 1.4587 -0.5581 H 0 0 0 0 0 0 -0.8090 0.2529 -1.8785 H 0 0 0 0 0 0 -2.5314 0.5248 0.7068 H 0 0 0 0 0 0 -6.1834 -0.0793 2.9561 H 0 0 0 0 0 0 -6.3824 -0.0111 5.5617 H 0 0 0 0 0 0 -6.9830 1.6009 5.2078 H 0 0 0 0 0 0 -8.8510 -0.1090 5.2760 H 0 0 0 0 0 0 -8.7365 0.6714 3.7030 H 0 0 0 0 0 0 -8.8251 -1.6239 3.5487 H 0 0 0 0 0 0 -3.3614 3.4226 6.1400 H 0 0 0 0 0 0 -0.8120 2.8976 5.9068 H 0 0 0 0 0 0 -0.9367 4.1487 4.6805 H 0 0 0 0 0 0 -0.3595 5.1099 6.9514 H 0 0 0 0 0 0 -1.8801 5.7500 6.3396 H 0 0 0 0 0 0 -2.0465 4.9816 8.5043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC01688113 > -257.102 > 0.000124161 > 1 > ZINC01688113-386 $$$$ ZINC01696300 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -0.0772 -0.4947 7.2804 C 0 0 0 0 0 0 0.5812 0.7361 6.6349 C 0 0 0 0 0 0 0.6971 0.6280 5.1891 N 0 0 0 0 0 0 -0.3870 1.0817 4.4040 C 0 0 0 0 0 0 -1.3995 1.5547 4.9341 O 0 0 0 0 0 0 -0.1925 0.9119 2.9602 C 0 0 0 0 0 0 0.9402 0.3789 2.4338 C 0 0 0 0 0 0 1.9855 -0.0382 3.2520 N 0 0 0 0 0 0 1.8662 0.0403 4.6626 C 0 0 0 0 0 0 2.7458 -0.4060 5.4074 O 0 0 0 0 0 0 3.1945 -0.6452 2.7326 C 0 0 0 0 0 0 3.0322 -2.1612 2.5536 C 0 0 0 0 0 0 2.3852 -2.4071 1.3242 O 0 0 0 0 0 0 1.0675 0.1951 1.0662 N 0 0 0 0 0 0 -1.6212 1.4248 2.0295 S 0 0 0 0 0 0 -1.2055 3.1208 1.5101 C 0 0 0 0 0 0 -0.0999 3.3033 0.4754 C 0 0 0 0 0 0 0.1591 2.3278 -0.2647 O 0 0 0 0 0 0 -1.0876 -0.6458 6.8987 H 0 0 0 0 0 0 0.4973 -1.3998 7.0816 H 0 0 0 0 0 0 -0.1455 -0.3741 8.3613 H 0 0 0 0 0 0 1.5793 0.9148 7.0381 H 0 0 0 0 0 0 0.0274 1.6498 6.8575 H 0 0 0 0 0 0 3.4504 -0.1304 1.8063 H 0 0 0 0 0 0 4.0137 -0.4075 3.4129 H 0 0 0 0 0 0 4.0088 -2.6451 2.5273 H 0 0 0 0 0 0 2.4740 -2.6084 3.3776 H 0 0 0 0 0 0 1.7032 -1.7426 1.2173 H 0 0 0 0 0 0 0.5132 0.8924 0.5234 H 0 0 0 0 0 0 1.9994 0.2994 0.6969 H 0 0 0 0 0 0 -0.9461 3.6987 2.3965 H 0 0 0 0 0 0 -2.1043 3.5750 1.0964 H 0 0 0 0 0 0 0.4977 4.3986 0.4657 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC01696300 > 1.52373 > 6.33865e-05 > 1 > ZINC01696300-387 $$$$ ZINC01696818 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -6.8783 5.0630 -0.8267 C 0 0 0 0 0 0 -5.8746 3.9365 -0.5751 C 0 0 0 0 0 0 -4.5904 4.5150 -0.3928 O 0 0 0 0 0 0 -3.5245 3.6770 -0.1500 C 0 0 0 0 0 0 -2.2661 4.2826 0.0271 C 0 0 0 0 0 0 -1.1194 3.5062 0.2790 C 0 0 0 0 0 0 -1.2105 2.1025 0.3591 C 0 0 0 0 0 0 -2.4712 1.4882 0.1830 C 0 0 0 0 0 0 -3.6175 2.2663 -0.0693 C 0 0 0 0 0 0 -0.0827 1.4007 0.5934 N 0 0 0 0 0 0 -0.0047 -0.0529 0.5835 C 0 0 2 0 0 0 -0.8048 -0.3957 1.2412 H 0 0 0 0 0 0 1.3679 -0.5504 1.1310 C 0 0 2 0 0 0 1.6026 0.0266 2.0279 H 0 0 0 0 0 0 2.4649 -0.3279 0.0705 C 0 0 2 0 0 0 2.6638 0.7413 -0.0221 H 0 0 0 0 0 0 2.0577 -0.8960 -1.2947 C 0 0 1 0 0 0 1.9695 -1.9829 -1.2404 H 0 0 0 0 0 0 0.6972 -0.3017 -1.7094 C 0 0 2 0 0 0 0.7878 0.7774 -1.8501 H 0 0 0 0 0 0 -0.2453 -0.6027 -0.6816 O 0 0 0 0 0 0 0.1097 -0.9439 -2.9731 C 0 0 0 0 0 0 -1.0348 -0.2079 -3.3426 O 0 0 0 0 0 0 3.1058 -0.5580 -2.1929 O 0 0 0 0 0 0 3.6685 -0.9900 0.4172 O 0 0 0 0 0 0 1.3720 -1.9502 1.5353 N 0 0 0 0 0 0 0.6085 -2.5082 2.4783 C 0 0 0 0 0 0 -0.2709 -1.8999 3.0801 O 0 0 0 0 0 0 0.8839 -3.9690 2.8014 C 0 0 0 0 0 0 -6.9090 5.7529 0.0168 H 0 0 0 0 0 0 -6.6091 5.6330 -1.7161 H 0 0 0 0 0 0 -7.8828 4.6661 -0.9731 H 0 0 0 0 0 0 -5.8679 3.2544 -1.4266 H 0 0 0 0 0 0 -6.1689 3.3747 0.3128 H 0 0 0 0 0 0 -2.1824 5.3577 -0.0310 H 0 0 0 0 0 0 -0.1716 4.0064 0.4113 H 0 0 0 0 0 0 -2.5837 0.4158 0.2346 H 0 0 0 0 0 0 -4.5577 1.7530 -0.1966 H 0 0 0 0 0 0 0.7882 1.9072 0.5486 H 0 0 0 0 0 0 0.8200 -0.9149 -3.7995 H 0 0 0 0 0 0 -0.1534 -1.9882 -2.7984 H 0 0 0 0 0 0 -1.5358 -0.0692 -2.5479 H 0 0 0 0 0 0 2.8753 -0.8543 -3.0616 H 0 0 0 0 0 0 4.2055 -0.9241 -0.3658 H 0 0 0 0 0 0 2.1505 -2.4771 1.1671 H 0 0 0 0 0 0 1.9088 -4.0968 3.1496 H 0 0 0 0 0 0 0.2119 -4.3167 3.5866 H 0 0 0 0 0 0 0.7293 -4.5915 1.9204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 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 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01696818 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_17_13_16 > 17_S_24_19_15_18 > 19_R_21_17_22_20 > -16.5039 > 5.46439e-05 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_17_13_16 > 17_S_24_19_15_18 > 19_R_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_17_13_16 > 17_S_24_19_15_18 > 19_R_21_17_22_20 > ZINC01696818-388 $$$$ ZINC01697458 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.6065 5.6817 3.7571 C 0 0 0 0 0 0 -0.2417 4.3442 2.8726 S 0 0 0 0 0 0 0.1367 2.9512 3.9780 C 0 0 0 0 0 0 -0.5141 1.6193 3.5756 C 0 0 0 0 0 0 0.0073 1.0360 2.2449 C 0 0 1 0 0 0 1.0965 0.9623 2.2565 H 0 0 0 0 0 0 -0.6182 -0.3378 2.0122 C 0 0 0 0 0 0 -1.6719 -0.3668 1.3291 O 0 0 0 0 0 0 0.4529 1.9182 -0.0454 C 0 0 0 0 0 0 -0.3519 2.1230 -1.3108 C 0 0 0 0 0 0 -0.1777 3.1130 -2.2084 C 0 0 0 0 0 0 -1.0527 3.1924 -3.3832 C 0 0 0 0 0 0 -0.9036 4.0849 -4.2163 O 0 0 0 0 0 0 -2.0914 2.1664 -3.4880 C 0 0 0 0 0 0 -2.1837 1.2165 -2.5333 C 0 0 0 0 0 0 -1.3422 1.1784 -1.4457 O 0 0 0 0 0 0 -3.2254 0.1143 -2.4860 C 0 0 0 0 0 0 -4.3547 0.4406 -3.2722 O 0 0 0 0 0 0 0.7602 4.0621 -2.1027 O 0 0 0 0 0 0 0.1923 5.8028 4.7586 H 0 0 0 0 0 0 1.6726 5.4708 3.8458 H 0 0 0 0 0 0 0.4864 6.6241 3.2218 H 0 0 0 0 0 0 -0.2005 3.2172 4.9811 H 0 0 0 0 0 0 1.2193 2.8313 4.0422 H 0 0 0 0 0 0 -1.6007 1.7213 3.5515 H 0 0 0 0 0 0 -0.3119 0.8935 4.3666 H 0 0 0 0 0 0 1.0331 1.0011 -0.1619 H 0 0 0 0 0 0 1.1516 2.7363 0.1319 H 0 0 0 0 0 0 -2.7710 2.1957 -4.3271 H 0 0 0 0 0 0 -2.7825 -0.8172 -2.8418 H 0 0 0 0 0 0 -3.5332 -0.0493 -1.4512 H 0 0 0 0 0 0 -5.0115 -0.2297 -3.1448 H 0 0 0 0 0 0 0.6519 4.6055 -2.8778 H 0 0 0 0 0 0 0.0069 -1.3157 2.4487 O 0 5 0 0 0 0 -0.4756 1.7932 1.0899 N 0 3 0 0 0 0 -0.9001 2.6605 1.3742 H 0 0 0 0 0 0 -1.1988 1.0936 0.8481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC01697458 > 5_S_35_7_4_6 > -121.168 > 5.99872e-05 > 1 > 5_S_35_7_4_6 > 5_S_35_7_4_6 > ZINC01697458-389 $$$$ ZINC01704347 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -4.9570 3.8437 2.4080 C 0 0 0 0 0 0 -3.8346 4.7154 2.0619 N 0 0 0 0 0 0 -2.5876 4.0014 1.7993 C 0 0 0 0 0 0 -2.4324 3.6602 0.3058 C 0 0 0 0 0 0 -1.1661 2.8644 0.0013 C 0 0 0 0 0 0 -1.2645 1.5679 -0.3489 C 0 0 0 0 0 0 -0.4144 -0.1524 -1.0774 H 0 0 0 0 0 0 0.4566 1.1952 -1.4036 H 0 0 0 0 0 0 0.0428 3.5547 0.1095 N 0 0 0 0 0 0 0.0992 4.9555 0.1168 N 0 0 0 0 0 0 0.8296 5.6782 0.9711 C 0 0 0 0 0 0 1.0649 6.8571 0.8065 O 0 0 0 0 0 0 1.2779 5.0064 2.0162 N 0 0 0 0 0 0 -3.9563 6.0734 2.0264 C 0 0 0 0 0 0 -2.9142 6.8957 1.5338 C 0 0 0 0 0 0 -3.0392 8.2983 1.5032 C 0 0 0 0 0 0 -4.2185 8.9257 1.9646 C 0 0 0 0 0 0 -5.2632 8.1139 2.4551 C 0 0 0 0 0 0 -5.1341 6.7115 2.4860 C 0 0 0 0 0 0 -4.3875 10.4087 1.9496 C 0 0 0 0 0 0 -5.4055 10.9795 2.3433 O 0 0 0 0 0 0 -3.3149 11.0563 1.4610 O 0 0 0 0 0 0 -3.3332 12.4716 1.3924 C 0 0 0 0 0 0 -5.2128 3.9521 3.4631 H 0 0 0 0 0 0 -5.8372 4.0955 1.8144 H 0 0 0 0 0 0 -4.7383 2.7914 2.2251 H 0 0 0 0 0 0 -2.5655 3.0851 2.3906 H 0 0 0 0 0 0 -1.7420 4.5851 2.1624 H 0 0 0 0 0 0 -2.4521 4.5725 -0.2919 H 0 0 0 0 0 0 -3.3073 3.0968 -0.0227 H 0 0 0 0 0 0 -2.2129 1.0479 -0.4136 H 0 0 0 0 0 0 0.9607 3.1324 0.0820 H 0 0 0 0 0 0 -0.3008 5.4300 -0.6844 H 0 0 0 0 0 0 0.9016 4.1063 2.2377 H 0 0 0 0 0 0 1.7986 5.5508 2.6887 H 0 0 0 0 0 0 -1.9948 6.4765 1.1637 H 0 0 0 0 0 0 -2.2145 8.8836 1.1218 H 0 0 0 0 0 0 -6.1755 8.5677 2.8169 H 0 0 0 0 0 0 -5.9629 6.1450 2.8810 H 0 0 0 0 0 0 -3.4591 12.9071 2.3846 H 0 0 0 0 0 0 -2.3941 12.8364 0.9768 H 0 0 0 0 0 0 -4.1467 12.8194 0.7544 H 0 0 0 0 0 0 -0.0995 0.7307 -0.6997 N 0 3 0 0 0 0 0.4610 0.5476 0.1197 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 14 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 31 1 0 0 0 6 43 1 0 0 0 7 43 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01704347 > -42.0586 > 7.41005e-05 > 1 > ZINC01704347-390 $$$$ ZINC01705659 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.3250 -3.9330 0.2925 C 0 0 0 0 0 0 1.0674 -2.5393 0.2716 O 0 0 0 0 0 0 2.0921 -1.6813 0.1421 C 0 0 0 0 0 0 3.2619 -2.0483 0.0398 O 0 0 0 0 0 0 1.6653 -0.2921 0.1381 C 0 0 0 0 0 0 0.3562 0.1212 0.2202 C 0 0 0 0 0 0 0.2835 1.5120 0.2161 N 0 0 0 0 0 0 1.5629 2.0115 0.0587 C 0 0 0 0 0 0 2.4505 0.9072 0.0320 C 0 0 0 0 0 0 3.8120 1.2498 -0.0937 C 0 0 0 0 0 0 4.1684 2.5369 -0.1849 N 0 0 0 0 0 0 3.2239 3.4751 -0.1548 C 0 0 0 0 0 0 1.9090 3.3198 -0.0334 N 0 0 0 0 0 0 4.8025 0.3597 -0.1293 N 0 0 0 0 0 0 -0.9618 2.3489 0.2803 C 0 0 2 0 0 0 -0.9660 2.8911 -0.6673 H 0 0 0 0 0 0 -0.9527 3.2575 1.5291 C 0 0 2 0 0 0 0.0124 3.2132 2.0360 H 0 0 0 0 0 0 -2.0823 2.6899 2.3989 C 0 0 2 0 0 0 -1.7762 2.6279 3.4446 H 0 0 0 0 0 0 -2.3117 1.2899 1.8067 C 0 0 2 0 0 0 -1.5595 0.6159 2.2213 H 0 0 0 0 0 0 -2.0587 1.4912 0.4219 O 0 0 0 0 0 0 -3.7098 0.6845 1.9914 C 0 0 0 0 0 0 -3.6734 -0.6599 1.5622 O 0 0 0 0 0 0 -3.2486 3.5186 2.3176 O 0 0 0 0 0 0 -1.2885 4.5928 1.2334 O 0 0 0 0 0 0 1.8017 -4.2539 -0.6347 H 0 0 0 0 0 0 1.9763 -4.1952 1.1274 H 0 0 0 0 0 0 0.3904 -4.4825 0.4035 H 0 0 0 0 0 0 -0.5406 -0.4798 0.2902 H 0 0 0 0 0 0 3.5717 4.4947 -0.2335 H 0 0 0 0 0 0 4.5968 -0.6349 -0.1154 H 0 0 0 0 0 0 5.7541 0.6509 -0.2831 H 0 0 0 0 0 0 -3.9997 0.7050 3.0424 H 0 0 0 0 0 0 -4.4614 1.2395 1.4278 H 0 0 0 0 0 0 -3.4658 -0.6536 0.6376 H 0 0 0 0 0 0 -3.8742 3.2369 2.9695 H 0 0 0 0 0 0 -2.2244 4.6138 1.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC01705659 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > -76.3872 > 7.28889e-05 > 1 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > ZINC01705659-391 $$$$ ZINC01707744 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.2598 1.4744 -0.2097 C 0 0 0 0 0 0 0.9890 1.9130 -0.1151 C 0 0 0 0 0 0 -0.0879 1.0573 -0.0360 O 0 0 0 0 0 0 0.1183 -0.3010 0.0016 C 0 0 0 0 0 0 1.3501 -0.8408 -0.0888 C 0 0 0 0 0 0 2.5204 0.0335 -0.2217 C 0 0 0 0 0 0 3.6511 -0.4384 -0.3192 O 0 0 0 0 0 0 1.5930 -2.1568 -0.0504 O 0 0 0 0 0 0 -1.1795 -1.0774 0.1227 C 0 0 0 0 0 0 -2.0315 0.2217 2.0856 C 0 0 0 0 0 0 -3.2142 -0.0365 3.0199 C 0 0 0 0 0 0 -3.9445 -1.1894 2.3297 C 0 0 2 0 0 0 -4.5762 -1.7554 3.0154 H 0 0 0 0 0 0 -2.7939 -2.0324 1.7609 C 0 0 0 0 0 0 -4.8221 -0.6394 1.2025 C 0 0 0 0 0 0 -4.2733 -0.4947 0.0884 O 0 0 0 0 0 0 0.5866 3.3704 -0.0172 C 0 0 0 0 0 0 -0.5533 3.5092 0.8072 O 0 0 0 0 0 0 3.0981 2.1537 -0.2512 H 0 0 0 0 0 0 2.5340 -2.2422 -0.1740 H 0 0 0 0 0 0 -1.9205 -0.6260 -0.5373 H 0 0 0 0 0 0 -1.0295 -2.0956 -0.2382 H 0 0 0 0 0 0 -1.1973 0.7069 2.5934 H 0 0 0 0 0 0 -2.3545 0.8916 1.2854 H 0 0 0 0 0 0 -2.8759 -0.3437 4.0093 H 0 0 0 0 0 0 -3.8438 0.8476 3.1437 H 0 0 0 0 0 0 -3.0869 -2.5818 0.8628 H 0 0 0 0 0 0 -2.4946 -2.7802 2.4949 H 0 0 0 0 0 0 1.4049 3.9527 0.4095 H 0 0 0 0 0 0 0.3814 3.7710 -1.0111 H 0 0 0 0 0 0 -1.3308 3.3652 0.2835 H 0 0 0 0 0 0 -1.6538 -1.1054 1.5300 N 0 3 1 0 0 0 -0.8924 -1.4580 2.0871 H 0 0 0 0 0 0 -5.9756 -0.2987 1.5115 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC01707744 > 12_R_15_14_11_13 > 32_S_9_14_10_33 > -66.4851 > 7.91337e-05 > 1 > 12_R_15_14_11_13 > 32_S_9_14_10_33 > 12_R_15_14_11_13 > 32_S_9_14_10_33 > ZINC01707744-392 $$$$ ZINC01713362 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.6092 -6.0021 2.9849 C 0 0 0 0 0 0 4.5736 -4.9531 2.6212 C 0 0 0 0 0 0 4.6664 -3.6648 3.1907 C 0 0 0 0 0 0 3.7209 -2.6663 2.8785 C 0 0 0 0 0 0 2.6727 -2.9758 1.9647 C 0 0 0 0 0 0 2.5658 -4.2644 1.4035 C 0 0 0 0 0 0 3.5169 -5.2545 1.7277 C 0 0 0 0 0 0 3.3885 -6.6355 1.1104 C 0 0 0 0 0 0 1.9295 -1.8053 1.8417 N 0 0 0 0 0 0 2.5299 -0.9471 2.7059 C 0 0 0 0 0 0 3.6165 -1.3686 3.3343 N 0 0 0 0 0 0 2.0408 0.3185 2.9184 N 0 0 0 0 0 0 0.6889 -1.6756 0.9858 C 0 0 2 0 0 0 -0.0330 -2.3516 1.4465 H 0 0 0 0 0 0 1.0042 -1.9962 -0.4878 C 0 0 2 0 0 0 2.0790 -1.9372 -0.6723 H 0 0 0 0 0 0 0.2553 -0.8953 -1.2131 C 0 0 1 0 0 0 -0.8054 -1.1467 -1.2880 H 0 0 0 0 0 0 0.3885 0.2924 -0.2570 C 0 0 1 0 0 0 -0.4166 1.0071 -0.4340 H 0 0 0 0 0 0 0.2113 -0.3531 1.0060 O 0 0 0 0 0 0 1.7503 1.0212 -0.2945 C 0 0 0 0 0 0 1.6421 2.2470 0.4038 O 0 0 0 0 0 0 0.7834 -0.7078 -2.5141 O 0 0 0 0 0 0 0.4572 -3.2132 -0.9434 O 0 0 0 0 0 0 6.1351 -6.3452 2.0936 H 0 0 0 0 0 0 6.3518 -5.6083 3.6791 H 0 0 0 0 0 0 5.1328 -6.8609 3.4583 H 0 0 0 0 0 0 5.4569 -3.4192 3.8824 H 0 0 0 0 0 0 1.7554 -4.4952 0.7298 H 0 0 0 0 0 0 4.2764 -6.8769 0.5257 H 0 0 0 0 0 0 3.2686 -7.3912 1.8870 H 0 0 0 0 0 0 2.5254 -6.6995 0.4472 H 0 0 0 0 0 0 1.2351 0.6496 2.3958 H 0 0 0 0 0 0 2.4710 0.9445 3.5799 H 0 0 0 0 0 0 2.5522 0.4115 0.1213 H 0 0 0 0 0 0 2.0343 1.2544 -1.3211 H 0 0 0 0 0 0 2.5131 2.5623 0.5972 H 0 0 0 0 0 0 0.2644 -0.0492 -2.9539 H 0 0 0 0 0 0 0.5513 -3.2013 -1.8872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01713362 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 18.6221 > 7.50949e-05 > 1 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01713362-393 $$$$ ZINC01717999 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.9749 2.1205 -0.2086 C 0 0 0 0 0 0 -3.5717 3.5651 -0.1198 C 0 0 0 0 0 0 -2.2776 4.1612 0.0412 C 0 0 0 0 0 0 -2.5103 5.5078 0.0499 C 0 0 0 0 0 0 -3.8671 5.6720 -0.0946 N 0 0 0 0 0 0 -4.3352 6.5678 -0.1243 H 0 0 0 0 0 0 -4.5234 4.4937 -0.1976 N 0 0 0 0 0 0 -1.5556 6.6136 0.1814 C 0 0 0 0 0 0 -0.3400 6.4629 0.3134 O 0 0 0 0 0 0 -2.1658 7.8144 0.1409 O 0 0 0 0 0 0 -1.3799 8.9882 0.2524 C 0 0 0 0 0 0 -1.0114 3.5430 0.1635 N 0 0 0 0 0 0 -0.9803 2.2997 0.1410 N 0 0 0 0 0 0 0.2322 1.6518 0.2415 N 0 0 0 0 0 0 1.5049 2.3505 -0.0261 C 0 0 0 0 0 0 2.2052 1.7733 -1.2676 C 0 0 0 0 0 0 2.3025 0.2334 -1.1966 C 0 0 0 0 0 0 0.8883 -0.3680 -1.0381 C 0 0 0 0 0 0 0.1782 0.1904 0.2062 C 0 0 0 0 0 0 2.9944 -0.3244 -2.4450 C 0 0 0 0 0 0 2.5057 -0.1853 -3.5589 O 0 0 0 0 0 0 4.1434 -0.9675 -2.2843 N 0 0 0 0 0 0 -3.6970 1.5830 0.6974 H 0 0 0 0 0 0 -5.0515 2.0112 -0.3407 H 0 0 0 0 0 0 -3.4879 1.6326 -1.0526 H 0 0 0 0 0 0 -2.0179 9.8703 0.2014 H 0 0 0 0 0 0 -0.8445 9.0087 1.2027 H 0 0 0 0 0 0 -0.6517 9.0466 -0.5578 H 0 0 0 0 0 0 1.3689 3.4247 -0.1498 H 0 0 0 0 0 0 2.1434 2.2252 0.8486 H 0 0 0 0 0 0 3.1967 2.2152 -1.3720 H 0 0 0 0 0 0 1.6460 2.0643 -2.1590 H 0 0 0 0 0 0 2.8906 -0.0348 -0.3182 H 0 0 0 0 0 0 0.9392 -1.4558 -0.9797 H 0 0 0 0 0 0 0.2917 -0.1371 -1.9228 H 0 0 0 0 0 0 0.6543 -0.1880 1.1112 H 0 0 0 0 0 0 -0.8598 -0.1454 0.2324 H 0 0 0 0 0 0 4.5490 -1.0823 -1.3709 H 0 0 0 0 0 0 4.5899 -1.3297 -3.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 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 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01717999 > -13.7106 > 8.86869e-05 > 1 > ZINC01717999-394 $$$$ ZINC01717999 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.9499 2.0597 -0.3127 C 0 0 0 0 0 0 -3.5527 3.4951 -0.1815 C 0 0 0 0 0 0 -2.3486 4.1289 0.0023 C 0 0 0 0 0 0 -2.6337 5.5332 0.0312 C 0 0 0 0 0 0 -3.9427 5.7412 -0.1161 N 0 0 0 0 0 0 -5.4760 4.3826 -0.3749 H 0 0 0 0 0 0 -4.4812 4.5105 -0.2434 N 0 0 0 0 0 0 -1.5810 6.5869 0.2045 C 0 0 0 0 0 0 -0.3729 6.3703 0.3336 O 0 0 0 0 0 0 -2.1092 7.8263 0.2038 O 0 0 0 0 0 0 -1.2561 8.9450 0.3549 C 0 0 0 0 0 0 -1.0612 3.5513 0.1274 N 0 0 0 0 0 0 -0.9859 2.3105 0.1888 N 0 0 0 0 0 0 0.2530 1.7144 0.2852 N 0 0 0 0 0 0 1.4819 2.4276 -0.1151 C 0 0 0 0 0 0 2.1196 1.7796 -1.3554 C 0 0 0 0 0 0 2.2760 0.2532 -1.1775 C 0 0 0 0 0 0 0.8985 -0.3783 -0.8757 C 0 0 0 0 0 0 0.2519 0.2541 0.3678 C 0 0 0 0 0 0 2.9018 -0.3756 -2.4271 C 0 0 0 0 0 0 2.3149 -0.3747 -3.5016 O 0 0 0 0 0 0 4.1027 -0.9269 -2.3109 N 0 0 0 0 0 0 -3.7189 1.5121 0.6011 H 0 0 0 0 0 0 -5.0170 1.9544 -0.5072 H 0 0 0 0 0 0 -3.4119 1.5862 -1.1344 H 0 0 0 0 0 0 -1.8418 9.8638 0.3319 H 0 0 0 0 0 0 -0.7245 8.9024 1.3064 H 0 0 0 0 0 0 -0.5236 8.9866 -0.4523 H 0 0 0 0 0 0 1.3027 3.4858 -0.3053 H 0 0 0 0 0 0 2.1788 2.3854 0.7222 H 0 0 0 0 0 0 3.0859 2.2425 -1.5586 H 0 0 0 0 0 0 1.4937 1.9848 -2.2260 H 0 0 0 0 0 0 2.9313 0.0703 -0.3251 H 0 0 0 0 0 0 0.9937 -1.4558 -0.7376 H 0 0 0 0 0 0 0.2361 -0.2373 -1.7320 H 0 0 0 0 0 0 0.8016 -0.0347 1.2641 H 0 0 0 0 0 0 -0.7685 -0.1119 0.4925 H 0 0 0 0 0 0 4.5896 -0.9260 -1.4305 H 0 0 0 0 0 0 4.5058 -1.3361 -3.1387 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 7 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 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 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01717999 > 6.72208 > 5.95266e-05 > 1 > ZINC01717999-395 $$$$ ZINC01719186 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.8526 4.0669 2.8953 C 0 0 0 0 0 0 6.4348 3.8824 1.4437 C 0 0 0 0 0 0 5.3169 4.4752 0.9823 C 0 0 0 0 0 0 4.7416 4.3896 -0.4259 C 0 0 0 0 0 0 2.3260 4.3325 0.2034 C 0 0 0 0 0 0 1.0221 3.5622 0.0541 C 0 0 0 0 0 0 -0.2008 4.2512 0.2437 C 0 0 0 0 0 0 -1.3943 3.5251 0.1225 C 0 0 0 0 0 0 -1.3962 2.1802 -0.1737 C 0 0 0 0 0 0 -0.2050 1.4669 -0.3700 C 0 0 0 0 0 0 1.0220 2.1667 -0.2495 C 0 0 0 0 0 0 2.3300 1.4286 -0.5016 C 0 0 1 0 0 0 2.3951 1.2267 -1.5728 H 0 0 0 0 0 0 3.5588 2.2347 -0.0428 C 0 0 0 0 0 0 2.3940 0.2029 0.1828 O 0 0 0 0 0 0 -2.6733 1.7301 -0.2374 O 0 0 0 0 0 0 -3.4883 2.8409 0.0426 C 0 0 0 0 0 0 -2.6697 3.9637 0.2576 O 0 0 0 0 0 0 7.2588 3.0718 0.6692 N 0 0 0 0 0 0 8.5440 2.6985 1.0910 N 0 0 0 0 0 0 8.9911 1.4402 1.1314 C 0 0 0 0 0 0 10.1622 1.1511 1.2729 O 0 0 0 0 0 0 8.0495 0.5237 1.0016 N 0 0 0 0 0 0 7.3334 3.1791 3.3090 H 0 0 0 0 0 0 7.5463 4.9036 2.9877 H 0 0 0 0 0 0 5.9918 4.2765 3.5314 H 0 0 0 0 0 0 4.7587 5.0892 1.6770 H 0 0 0 0 0 0 5.4557 3.9151 -1.0999 H 0 0 0 0 0 0 4.6024 5.4037 -0.8049 H 0 0 0 0 0 0 2.2005 5.3352 -0.2100 H 0 0 0 0 0 0 2.5278 4.4478 1.2699 H 0 0 0 0 0 0 -0.2378 5.3048 0.4831 H 0 0 0 0 0 0 -0.2481 0.4152 -0.6126 H 0 0 0 0 0 0 4.4641 1.7704 -0.4374 H 0 0 0 0 0 0 3.6431 2.2045 1.0462 H 0 0 0 0 0 0 1.6486 -0.3358 -0.0500 H 0 0 0 0 0 0 -4.1581 3.0279 -0.7982 H 0 0 0 0 0 0 -4.0838 2.6435 0.9355 H 0 0 0 0 0 0 7.1094 2.9349 -0.3209 H 0 0 0 0 0 0 9.2098 3.4503 1.2216 H 0 0 0 0 0 0 7.0908 0.8031 1.0597 H 0 0 0 0 0 0 8.3497 -0.4367 1.0677 H 0 0 0 0 0 0 3.4527 3.6472 -0.4786 N 0 3 2 0 0 0 3.1842 3.6123 -1.4524 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 19 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 18 1 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 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 43 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01719186 > 12_S_15_14_11_13 > 43_R_14_5_4_44 > -19.3563 > 4.6016e-05 > 1 > 12_S_15_14_11_13 > 43_R_14_5_4_44 > 12_S_15_14_11_13 > 43_R_14_5_4_44 > ZINC01719186-396 $$$$ ZINC01719608 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -0.1930 1.2500 -0.1690 C 0 0 0 0 0 0 -0.0186 -0.1431 -0.0486 C 0 0 0 0 0 0 1.2755 -0.6707 0.1226 C 0 0 0 0 0 0 2.3958 0.1806 0.1800 C 0 0 0 0 0 0 2.2196 1.5734 0.0596 C 0 0 0 0 0 0 0.9259 2.1067 -0.1156 C 0 0 0 0 0 0 0.7597 3.4286 -0.2329 N 0 0 0 0 0 0 1.4948 -2.4441 0.2505 S 0 0 0 0 0 0 2.8480 -2.7300 0.7488 O 0 0 0 0 0 0 0.3046 -3.0128 0.8961 O 0 0 0 0 0 0 1.4434 -2.9439 -1.3894 N 0 0 2 0 0 0 2.5610 -2.6190 -2.2721 C 0 0 0 0 0 0 2.3972 -3.3300 -3.6223 C 0 0 0 0 0 0 3.6125 -3.1301 -4.5391 C 0 0 0 0 0 0 3.4278 -3.8027 -5.9107 C 0 0 0 0 0 0 4.6624 -3.6656 -6.8359 C 0 0 2 0 0 0 5.0868 -2.6619 -6.7763 H 0 0 0 0 0 0 4.3781 -4.0135 -8.2777 C 0 0 0 0 0 0 3.6152 -4.9797 -8.4690 O 0 0 0 0 0 0 6.0541 -4.6266 -5.6492 H 0 0 0 0 0 0 5.2290 -5.5549 -6.7874 H 0 0 0 0 0 0 -1.1884 1.6496 -0.3003 H 0 0 0 0 0 0 -0.8685 -0.8091 -0.0812 H 0 0 0 0 0 0 3.3816 -0.2390 0.3170 H 0 0 0 0 0 0 3.0824 2.2223 0.1037 H 0 0 0 0 0 0 -0.1627 3.8410 -0.2354 H 0 0 0 0 0 0 1.5241 4.0689 -0.0701 H 0 0 0 0 0 0 0.5166 -2.8025 -1.7868 H 0 0 0 0 0 0 2.6168 -1.5378 -2.4067 H 0 0 0 0 0 0 3.4891 -2.9321 -1.7903 H 0 0 0 0 0 0 2.2448 -4.3977 -3.4544 H 0 0 0 0 0 0 1.4977 -2.9658 -4.1217 H 0 0 0 0 0 0 3.7851 -2.0618 -4.6813 H 0 0 0 0 0 0 4.4994 -3.5250 -4.0431 H 0 0 0 0 0 0 3.1600 -4.8538 -5.7867 H 0 0 0 0 0 0 2.5692 -3.3440 -6.4064 H 0 0 0 0 0 0 5.1914 -3.5350 -9.0892 O 0 5 0 0 0 0 5.6797 -4.6741 -6.5796 N 0 3 0 0 0 0 6.3738 -4.5163 -7.2984 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 38 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 20 38 1 0 0 0 21 38 1 0 0 0 38 39 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC01719608 > 16_R_38_18_15_17 > -105.265 > 8.66306e-05 > 1 > 11_S_8_12_28 > 16_R_38_18_15_17 > 11_S_8_12_28 > 16_R_38_18_15_17 > ZINC01719608-397 $$$$ ZINC01721676 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 6.9256 4.6084 2.9574 C 0 0 0 0 0 0 6.0656 3.3446 2.8746 C 0 0 0 0 0 0 5.2516 3.4118 1.7163 O 0 0 0 0 0 0 4.3773 2.4173 1.4734 C 0 0 0 0 0 0 4.2287 1.4239 2.1854 O 0 0 0 0 0 0 3.5731 2.6542 0.1786 C 0 0 1 0 0 0 4.2619 2.8842 -0.6342 H 0 0 0 0 0 0 2.6363 1.4755 -0.2181 C 0 0 0 0 0 0 1.2798 2.0129 -0.0872 N 0 0 0 0 0 0 1.3186 3.3637 0.2254 C 0 0 0 0 0 0 2.5777 3.7854 0.3543 C 0 0 0 0 0 0 3.0205 5.0767 0.5967 N 0 0 0 0 0 0 2.1351 6.1448 0.8117 N 0 0 0 0 0 0 1.8706 7.0972 -0.0874 C 0 0 0 0 0 0 1.1945 8.0805 0.1539 O 0 0 0 0 0 0 2.4034 6.8807 -1.2754 N 0 0 0 0 0 0 0.1379 1.2326 -0.2693 C 0 0 0 0 0 0 0.1322 0.0388 -0.5673 O 0 0 0 0 0 0 -0.9780 1.9625 -0.0795 O 0 0 0 0 0 0 -2.2435 1.3405 -0.2156 C 0 0 0 0 0 0 -3.3434 2.3729 0.0481 C 0 0 0 0 0 0 7.5684 4.7038 2.0821 H 0 0 0 0 0 0 6.3052 5.5024 3.0214 H 0 0 0 0 0 0 7.5652 4.5826 3.8397 H 0 0 0 0 0 0 5.4399 3.2568 3.7643 H 0 0 0 0 0 0 6.6993 2.4575 2.8304 H 0 0 0 0 0 0 2.7512 0.5843 0.4013 H 0 0 0 0 0 0 2.8118 1.1738 -1.2513 H 0 0 0 0 0 0 0.4000 3.9304 0.2903 H 0 0 0 0 0 0 4.0084 5.2610 0.7310 H 0 0 0 0 0 0 1.7573 6.2273 1.7462 H 0 0 0 0 0 0 2.8827 6.0100 -1.4234 H 0 0 0 0 0 0 2.2261 7.5495 -2.0048 H 0 0 0 0 0 0 -2.3467 0.9275 -1.2202 H 0 0 0 0 0 0 -2.3263 0.5123 0.4899 H 0 0 0 0 0 0 -3.2620 2.7835 1.0547 H 0 0 0 0 0 0 -3.2821 3.2003 -0.6592 H 0 0 0 0 0 0 -4.3304 1.9210 -0.0501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 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 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01721676 > 6_S_4_11_8_7 > -48.3635 > 3.69529e-05 > 1 > 6_S_4_11_8_7 > 6_S_4_11_8_7 > ZINC01721676-398 $$$$ ZINC01722800 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.5562 3.8403 -1.5681 C 0 0 0 0 0 0 1.2216 3.2947 -0.1607 C 0 0 1 0 0 0 2.4102 3.6468 0.7536 C 0 0 0 0 0 0 2.1576 3.2766 2.2137 C 0 0 0 0 0 0 0.9337 4.0310 2.7843 C 0 0 1 0 0 0 1.1156 5.0958 2.6302 H 0 0 0 0 0 0 -0.3180 3.6914 1.9311 C 0 0 2 0 0 0 -0.5305 2.6355 2.1001 H 0 0 0 0 0 0 -0.0926 3.9225 0.3972 C 0 0 2 0 0 0 -0.0205 5.0015 0.2524 H 0 0 0 0 0 0 -1.2830 3.4082 -0.4483 C 0 0 0 0 0 0 -1.3842 1.8702 -0.4504 C 0 0 0 0 0 0 -0.0305 1.1531 -0.5317 C 0 0 0 0 0 0 0.0088 -0.0409 -0.8077 O 0 0 0 0 0 0 1.0917 1.8395 -0.2724 N 0 0 0 0 0 0 -1.5409 4.5031 2.4092 C 0 0 0 0 0 0 -1.6224 4.6723 3.9060 C 0 0 0 0 0 0 -0.6376 4.3818 4.7752 C 0 0 0 0 0 0 0.7353 3.8325 4.3371 C 0 0 2 0 0 0 1.8520 4.6356 5.0592 C 0 0 0 0 0 0 0.8735 2.3229 4.7267 C 0 0 0 0 0 0 0.5937 1.9174 6.1968 C 0 0 0 0 0 0 0.9978 0.4796 6.5204 C 0 0 0 0 0 0 1.4695 -0.2328 5.6088 O 0 0 0 0 0 0 -0.7958 4.5490 6.1449 N 0 0 0 0 0 0 -2.1064 4.5277 6.6587 O 0 0 0 0 0 0 0.8335 3.5310 -2.3223 H 0 0 0 0 0 0 1.5926 4.9301 -1.5739 H 0 0 0 0 0 0 2.5287 3.4822 -1.9079 H 0 0 0 0 0 0 3.3160 3.1465 0.4082 H 0 0 0 0 0 0 2.6184 4.7162 0.6965 H 0 0 0 0 0 0 3.0571 3.4967 2.7851 H 0 0 0 0 0 0 2.0097 2.1982 2.2834 H 0 0 0 0 0 0 -2.2244 3.8359 -0.1094 H 0 0 0 0 0 0 -1.1874 3.7555 -1.4756 H 0 0 0 0 0 0 -2.0177 1.5330 -1.2707 H 0 0 0 0 0 0 -1.8673 1.5326 0.4669 H 0 0 0 0 0 0 1.9328 1.2868 -0.2175 H 0 0 0 0 0 0 -1.5370 5.5030 1.9752 H 0 0 0 0 0 0 -2.4624 4.0174 2.0900 H 0 0 0 0 0 0 -2.5554 5.0763 4.2708 H 0 0 0 0 0 0 1.8051 5.6940 4.8023 H 0 0 0 0 0 0 1.7911 4.5717 6.1442 H 0 0 0 0 0 0 2.8475 4.2784 4.8024 H 0 0 0 0 0 0 0.2258 1.7171 4.0924 H 0 0 0 0 0 0 1.8881 1.9937 4.5016 H 0 0 0 0 0 0 1.1365 2.5509 6.8949 H 0 0 0 0 0 0 -0.4677 1.9903 6.4245 H 0 0 0 0 0 0 -0.1169 4.1070 6.7589 H 0 0 0 0 0 0 -2.3689 3.6156 6.6312 H 0 0 0 0 0 0 0.8151 0.1262 7.7037 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC01722800 > 2_R_15_9_3_1 > 5_S_19_7_4_6 > 7_R_9_5_16_8 > 9_S_2_7_11_10 > 19_S_18_5_21_20 > -5.2903 > 9.70426e-05 > 1 > 2_R_15_9_3_1 > 5_S_19_7_4_6 > 7_R_9_5_16_8 > 9_S_2_7_11_10 > 19_S_18_5_21_20 > 2_R_15_9_3_1 > 5_S_19_7_4_6 > 7_R_9_5_16_8 > 9_S_2_7_11_10 > 19_S_18_5_21_20 > ZINC01722800-399 $$$$ ZINC01723941 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.4648 2.3296 -2.3066 C 0 0 0 0 0 0 -2.7069 2.2624 -0.7809 C 0 0 0 0 0 0 -2.0908 3.4744 -0.2234 N 0 0 0 0 0 0 -1.5893 3.3895 0.9642 C 0 0 0 0 0 0 -1.4761 2.2341 1.7356 N 0 0 0 0 0 0 -1.7415 1.1130 1.1513 C 0 0 0 0 0 0 -2.1643 1.0070 -0.1837 N 0 0 0 0 0 0 -2.2826 -0.1538 -0.8739 C 0 0 0 0 0 0 -3.4774 -0.9037 -0.8352 C 0 0 0 0 0 0 -3.5900 -2.1069 -1.5586 C 0 0 0 0 0 0 -2.5021 -2.5813 -2.3328 C 0 0 0 0 0 0 -1.3100 -1.8319 -2.3604 C 0 0 0 0 0 0 -1.1967 -0.6298 -1.6369 C 0 0 0 0 0 0 -2.5214 -3.7429 -3.0712 O 0 0 0 0 0 0 -3.7102 -4.5274 -3.0698 C 0 0 0 0 0 0 -3.5245 -5.7760 -3.9505 C 0 0 0 0 0 0 -2.4200 -6.0194 -4.4387 O 0 0 0 0 0 0 -4.5910 -6.5814 -4.1689 N 0 0 0 0 0 0 -4.4627 -7.7665 -5.0225 C 0 0 0 0 0 0 -5.9107 -6.3495 -3.5740 C 0 0 0 0 0 0 -1.5940 -0.0644 1.8490 N 0 0 0 0 0 0 -1.1000 4.5360 1.5191 N 0 0 0 0 0 0 -4.2264 2.3704 -0.5159 C 0 0 0 0 0 0 -2.9807 1.5324 -2.8424 H 0 0 0 0 0 0 -2.8201 3.2730 -2.7226 H 0 0 0 0 0 0 -1.4021 2.2530 -2.5393 H 0 0 0 0 0 0 -4.3086 -0.5605 -0.2374 H 0 0 0 0 0 0 -4.5219 -2.6463 -1.4982 H 0 0 0 0 0 0 -0.4728 -2.1864 -2.9438 H 0 0 0 0 0 0 -0.2739 -0.0687 -1.6667 H 0 0 0 0 0 0 -3.9437 -4.8461 -2.0532 H 0 0 0 0 0 0 -4.5411 -3.9364 -3.4572 H 0 0 0 0 0 0 -3.9358 -7.5252 -5.9477 H 0 0 0 0 0 0 -3.8906 -8.5392 -4.5072 H 0 0 0 0 0 0 -5.4250 -8.1914 -5.3074 H 0 0 0 0 0 0 -6.3718 -5.4578 -4.0006 H 0 0 0 0 0 0 -6.5943 -7.1819 -3.7425 H 0 0 0 0 0 0 -5.8400 -6.2199 -2.4933 H 0 0 0 0 0 0 -1.7195 -0.9754 1.4365 H 0 0 0 0 0 0 -1.2618 -0.0847 2.8000 H 0 0 0 0 0 0 -1.1046 5.4186 1.0399 H 0 0 0 0 0 0 -0.6747 4.5359 2.4296 H 0 0 0 0 0 0 -4.4524 2.3048 0.5493 H 0 0 0 0 0 0 -4.6242 3.3202 -0.8750 H 0 0 0 0 0 0 -4.7828 1.5821 -1.0208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 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 6 21 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC01723941 > -37.7083 > 8.62799e-05 > 1 > ZINC01723941-400 $$$$ ZINC01724841 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.2315 5.2545 -2.4843 C 0 0 0 0 0 0 -0.4695 5.9976 -1.1493 C 0 0 0 0 0 0 0.0552 7.3557 -1.3482 N 0 0 0 0 0 0 0.5646 7.9491 -0.3200 C 0 0 0 0 0 0 0.7640 7.3946 0.9432 N 0 0 0 0 0 0 0.5804 6.1211 1.0576 C 0 0 0 0 0 0 0.1628 5.2921 0.0038 N 0 0 0 0 0 0 0.1234 3.9369 0.0454 C 0 0 0 0 0 0 -1.0097 3.2612 0.5458 C 0 0 0 0 0 0 -1.0368 1.8549 0.5791 C 0 0 0 0 0 0 0.0667 1.1137 0.1144 C 0 0 0 0 0 0 1.2148 1.7776 -0.3855 C 0 0 0 0 0 0 1.2289 3.1864 -0.4096 C 0 0 0 0 0 0 2.3383 1.1366 -0.8587 O 0 0 0 0 0 0 2.3590 -0.2871 -0.8548 C 0 0 0 0 0 0 3.6882 -0.8030 -1.4332 C 0 0 0 0 0 0 4.5156 0.0072 -1.8518 O 0 0 0 0 0 0 3.9185 -2.1376 -1.4657 N 0 0 0 0 0 0 2.9668 -3.1829 -1.0644 C 0 0 0 0 0 0 2.6787 -4.1046 -2.2616 C 0 0 0 0 0 0 3.8986 -4.6469 -2.7499 O 0 0 0 0 0 0 4.8053 -3.6441 -3.1944 C 0 0 0 0 0 0 5.1514 -2.7081 -2.0252 C 0 0 0 0 0 0 0.8158 5.5112 2.2690 N 0 0 0 0 0 0 0.9699 9.2418 -0.4823 N 0 0 0 0 0 0 -1.9929 6.1349 -0.9238 C 0 0 0 0 0 0 -0.6879 4.2643 -2.4932 H 0 0 0 0 0 0 -0.6536 5.8059 -3.3251 H 0 0 0 0 0 0 0.8342 5.1310 -2.6805 H 0 0 0 0 0 0 -1.8548 3.8239 0.9153 H 0 0 0 0 0 0 -1.9071 1.3443 0.9644 H 0 0 0 0 0 0 0.0065 0.0374 0.1561 H 0 0 0 0 0 0 2.1018 3.7005 -0.7864 H 0 0 0 0 0 0 2.2510 -0.6530 0.1672 H 0 0 0 0 0 0 1.5388 -0.6700 -1.4637 H 0 0 0 0 0 0 3.4115 -3.7640 -0.2553 H 0 0 0 0 0 0 2.0248 -2.8024 -0.6736 H 0 0 0 0 0 0 2.1624 -3.5637 -3.0566 H 0 0 0 0 0 0 2.0263 -4.9239 -1.9584 H 0 0 0 0 0 0 4.3718 -3.0851 -4.0255 H 0 0 0 0 0 0 5.7080 -4.1253 -3.5715 H 0 0 0 0 0 0 5.8571 -1.9495 -2.3679 H 0 0 0 0 0 0 5.6682 -3.2658 -1.2434 H 0 0 0 0 0 0 0.7589 4.5151 2.4105 H 0 0 0 0 0 0 1.1553 6.0229 3.0676 H 0 0 0 0 0 0 1.4025 9.7517 0.2679 H 0 0 0 0 0 0 0.9064 9.7263 -1.3597 H 0 0 0 0 0 0 -2.2138 6.6375 0.0188 H 0 0 0 0 0 0 -2.4602 6.7157 -1.7197 H 0 0 0 0 0 0 -2.4882 5.1652 -0.9047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01724841 > -32.9782 > 6.43769e-05 > 1 > ZINC01724841-401 $$$$ ZINC01725268 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -4.4311 4.0421 3.2657 C 0 0 0 0 0 0 -4.0028 3.4581 4.6321 C 0 0 0 0 0 0 -4.4213 4.4428 5.6400 N 0 0 0 0 0 0 -3.6908 4.5493 6.7002 C 0 0 0 0 0 0 -2.4811 3.9004 6.9433 N 0 0 0 0 0 0 -1.9531 3.2606 5.9528 C 0 0 0 0 0 0 -2.5408 3.1637 4.6814 N 0 0 0 0 0 0 -1.9354 2.6605 3.5774 C 0 0 0 0 0 0 -1.9907 1.2808 3.2831 C 0 0 0 0 0 0 -1.3683 0.7743 2.1263 C 0 0 0 0 0 0 -0.6826 1.6426 1.2501 C 0 0 0 0 0 0 -0.6150 3.0201 1.5496 C 0 0 0 0 0 0 -1.2367 3.5243 2.7077 C 0 0 0 0 0 0 -0.0070 1.0955 -0.0011 C 0 0 0 0 0 0 -0.9342 1.0634 -1.2333 C 0 0 0 0 0 0 -2.1456 1.2386 -1.0960 O 0 0 0 0 0 0 -0.3862 0.8360 -2.4503 N 0 0 0 0 0 0 -1.2235 0.8333 -3.6535 C 0 0 0 0 0 0 1.0385 0.5597 -2.6566 C 0 0 0 0 0 0 -0.7356 2.6404 6.1189 N 0 0 0 0 0 0 -4.1287 5.3952 7.6772 N 0 0 0 0 0 0 -4.8188 2.1714 4.8955 C 0 0 0 0 0 0 -4.2697 3.3393 2.4474 H 0 0 0 0 0 0 -5.4911 4.2978 3.2589 H 0 0 0 0 0 0 -3.8763 4.9522 3.0357 H 0 0 0 0 0 0 -2.5088 0.6068 3.9490 H 0 0 0 0 0 0 -1.4299 -0.2822 1.9098 H 0 0 0 0 0 0 -0.0945 3.6991 0.8904 H 0 0 0 0 0 0 -1.1862 4.5804 2.9304 H 0 0 0 0 0 0 0.3496 0.0850 0.1984 H 0 0 0 0 0 0 0.8691 1.7078 -0.2141 H 0 0 0 0 0 0 -1.9134 1.6794 -3.6522 H 0 0 0 0 0 0 -0.6415 0.9010 -4.5725 H 0 0 0 0 0 0 -1.8181 -0.0801 -3.6941 H 0 0 0 0 0 0 1.4018 -0.2000 -1.9634 H 0 0 0 0 0 0 1.2452 0.1867 -3.6602 H 0 0 0 0 0 0 1.6272 1.4670 -2.5157 H 0 0 0 0 0 0 -0.2545 2.1582 5.3758 H 0 0 0 0 0 0 -0.2300 2.6720 6.9894 H 0 0 0 0 0 0 -3.6003 5.5393 8.5196 H 0 0 0 0 0 0 -4.9754 5.9291 7.5953 H 0 0 0 0 0 0 -4.5364 1.7041 5.8398 H 0 0 0 0 0 0 -5.8874 2.3831 4.9432 H 0 0 0 0 0 0 -4.6766 1.4340 4.1066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 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 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 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 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC01725268 > -38.7903 > 4.59027e-05 > 1 > ZINC01725268-402 $$$$ ZINC01727422 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.6558 2.5059 3.2126 C 0 0 0 0 0 0 3.5966 4.0316 3.3032 C 0 0 0 0 0 0 4.4850 4.5648 2.3884 O 0 0 0 0 0 0 3.9472 5.8161 2.0004 C 0 0 2 0 0 0 4.3169 6.5945 2.6686 H 0 0 0 0 0 0 2.4564 5.6037 2.1602 C 0 0 2 0 0 0 1.9643 6.4752 2.5928 H 0 0 0 0 0 0 2.3207 4.4517 2.9822 O 0 0 0 0 0 0 1.9522 5.3919 0.7126 C 0 0 1 0 0 0 1.0575 5.9707 0.4764 H 0 0 0 0 0 0 2.9915 5.6778 -0.1699 O 0 0 0 0 0 0 4.1069 6.2114 0.5249 C 0 0 2 0 0 0 4.0189 7.2966 0.4547 H 0 0 0 0 0 0 5.3974 5.7555 -0.1706 C 0 0 0 0 0 0 5.6577 4.5680 -0.3252 O 0 0 0 0 0 0 6.2016 6.6857 -0.6755 N 0 0 0 0 0 0 1.5596 3.9801 0.4627 N 0 0 0 0 0 0 2.3043 2.9536 -0.0808 C 0 0 0 0 0 0 1.6890 1.7998 -0.1604 N 0 0 0 0 0 0 0.4331 2.0653 0.3712 C 0 0 0 0 0 0 0.3377 3.4271 0.7587 C 0 0 0 0 0 0 -0.7520 4.0386 1.3065 N 0 0 0 0 0 0 -1.7647 3.1781 1.4580 C 0 0 0 0 0 0 -1.8143 1.8783 1.1423 N 0 0 0 0 0 0 -0.7294 1.2905 0.5956 C 0 0 0 0 0 0 -0.8046 -0.0066 0.2873 N 0 0 0 0 0 0 3.9453 4.5326 4.7141 C 0 0 0 0 0 0 4.6544 2.1553 3.4730 H 0 0 0 0 0 0 2.9308 2.0627 3.8951 H 0 0 0 0 0 0 3.4276 2.1767 2.2015 H 0 0 0 0 0 0 5.9771 7.6640 -0.6121 H 0 0 0 0 0 0 7.0229 6.3619 -1.1616 H 0 0 0 0 0 0 3.3311 3.0904 -0.4009 H 0 0 0 0 0 0 -2.6661 3.5857 1.8940 H 0 0 0 0 0 0 0.0104 -0.4412 -0.1202 H 0 0 0 0 0 0 -1.6527 -0.5161 0.4687 H 0 0 0 0 0 0 3.8619 5.6166 4.7781 H 0 0 0 0 0 0 3.2611 4.0914 5.4394 H 0 0 0 0 0 0 4.9643 4.2407 4.9689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC01727422 > 4_R_3_12_6_5 > 6_S_8_9_4_7 > 9_R_11_17_6_10 > 12_S_11_14_4_13 > -22.7148 > 7.367e-05 > 1 > 4_R_3_12_6_5 > 6_S_8_9_4_7 > 9_R_11_17_6_10 > 12_S_11_14_4_13 > 4_R_3_12_6_5 > 6_S_8_9_4_7 > 9_R_11_17_6_10 > 12_S_11_14_4_13 > ZINC01727422-403 $$$$ ZINC01728422 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.3300 6.9130 -4.0193 C 0 0 0 0 0 0 -2.7892 7.0619 -3.5894 C 0 0 0 0 0 0 -2.9574 8.3289 -3.0618 O 0 0 0 0 0 0 -3.9266 8.2095 -2.0353 C 0 0 1 0 0 0 -4.9021 8.5057 -2.4237 H 0 0 0 0 0 0 -3.8816 6.7427 -1.6454 C 0 0 1 0 0 0 -4.8657 6.2755 -1.5971 H 0 0 0 0 0 0 -3.0506 6.1211 -2.6137 O 0 0 0 0 0 0 -3.2349 6.7723 -0.2489 C 0 0 2 0 0 0 -3.9423 6.5646 0.5577 H 0 0 0 0 0 0 -2.6458 8.0316 -0.1071 O 0 0 0 0 0 0 -3.4813 8.9751 -0.7788 C 0 0 2 0 0 0 -2.9236 9.8764 -1.0345 H 0 0 0 0 0 0 -4.6401 9.3625 0.1585 C 0 0 0 0 0 0 -5.7937 9.4556 -0.2517 O 0 0 0 0 0 0 -4.3159 9.5489 1.4426 N 0 0 0 0 0 0 -5.2723 9.8959 2.4842 C 0 0 0 0 0 0 -2.1670 5.7502 -0.1080 N 0 0 0 0 0 0 -0.8161 5.8604 -0.3568 C 0 0 0 0 0 0 -0.1191 4.7695 -0.1614 N 0 0 0 0 0 0 -1.0763 3.8421 0.2332 C 0 0 0 0 0 0 -2.3607 4.4447 0.2701 C 0 0 0 0 0 0 -3.5315 3.8369 0.6155 N 0 0 0 0 0 0 -3.3356 2.5507 0.9268 C 0 0 0 0 0 0 -2.1909 1.8570 0.9370 N 0 0 0 0 0 0 -1.0408 2.4742 0.5940 C 0 0 0 0 0 0 0.0865 1.7585 0.6120 N 0 0 0 0 0 0 -3.7686 6.8605 -4.7549 C 0 0 0 0 0 0 -1.1574 5.9102 -4.4109 H 0 0 0 0 0 0 -1.0910 7.6447 -4.7910 H 0 0 0 0 0 0 -0.6731 7.0742 -3.1656 H 0 0 0 0 0 0 -3.3458 9.4193 1.6959 H 0 0 0 0 0 0 -5.7684 10.8403 2.2544 H 0 0 0 0 0 0 -6.0374 9.1237 2.5795 H 0 0 0 0 0 0 -4.7685 9.9988 3.4454 H 0 0 0 0 0 0 -0.3672 6.7858 -0.6916 H 0 0 0 0 0 0 -4.2192 1.9948 1.2085 H 0 0 0 0 0 0 0.0564 0.7859 0.8680 H 0 0 0 0 0 0 0.9442 2.2199 0.3471 H 0 0 0 0 0 0 -4.7996 6.9568 -4.4154 H 0 0 0 0 0 0 -3.5825 7.6053 -5.5289 H 0 0 0 0 0 0 -3.6349 5.8662 -5.1816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01728422 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > -21.304 > 9.00274e-05 > 1 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > ZINC01728422-404 $$$$ ZINC01728774 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.3313 3.5465 -3.9767 C 0 0 0 0 0 0 -1.1662 3.4988 -2.4572 C 0 0 0 0 0 0 -2.4272 3.3902 -1.8970 O 0 0 0 0 0 0 -2.4147 2.3033 -0.9851 C 0 0 1 0 0 0 -3.2161 1.6155 -1.2569 H 0 0 0 0 0 0 -1.0494 1.6586 -1.1291 C 0 0 1 0 0 0 -1.0873 0.5952 -1.3669 H 0 0 0 0 0 0 -0.3965 2.3914 -2.1552 O 0 0 0 0 0 0 -0.4048 1.8642 0.2549 C 0 0 2 0 0 0 -0.4167 0.9662 0.8799 H 0 0 0 0 0 0 -1.1002 2.9260 0.8376 O 0 0 0 0 0 0 -2.4803 2.7860 0.4764 C 0 0 2 0 0 0 -3.0012 3.7393 0.5657 H 0 0 0 0 0 0 -3.1762 1.7640 1.3960 C 0 0 0 0 0 0 -4.2175 1.2133 1.0337 O 0 0 0 0 0 0 -2.5650 1.5138 2.5637 N 0 0 0 0 0 0 -2.8824 0.5533 3.4540 O 0 5 0 0 0 0 1.0320 2.2529 0.1513 N 0 0 0 0 0 0 1.6614 3.3843 0.6231 C 0 0 0 0 0 0 2.9465 3.4578 0.3803 N 0 0 0 0 0 0 3.2141 2.2630 -0.2770 C 0 0 0 0 0 0 2.0288 1.4940 -0.4146 C 0 0 0 0 0 0 1.9326 0.2626 -0.9936 N 0 0 0 0 0 0 3.1168 -0.1596 -1.4465 C 0 0 0 0 0 0 4.3036 0.4580 -1.3930 N 0 0 0 0 0 0 4.3841 1.6726 -0.8108 C 0 0 0 0 0 0 5.5796 2.2663 -0.7592 N 0 0 0 0 0 0 -0.4842 4.7576 -1.9104 C 0 0 0 0 0 0 -1.9421 4.4036 -4.2595 H 0 0 0 0 0 0 -0.3547 3.6272 -4.4540 H 0 0 0 0 0 0 -1.8188 2.6348 -4.3222 H 0 0 0 0 0 0 -1.7559 2.0943 2.7424 H 0 0 0 0 0 0 1.1230 4.1610 1.1501 H 0 0 0 0 0 0 3.1128 -1.1320 -1.9180 H 0 0 0 0 0 0 5.6338 3.1648 -0.3030 H 0 0 0 0 0 0 6.3863 1.7957 -1.1309 H 0 0 0 0 0 0 -0.4362 4.7235 -0.8243 H 0 0 0 0 0 0 0.5297 4.8310 -2.3041 H 0 0 0 0 0 0 -1.0485 5.6428 -2.2025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 28 38 1 0 0 0 28 39 1 0 0 0 M CHG 1 17 -1 M END > ZINC01728774 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > -0.897718 > 6.26973e-05 > 1 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > ZINC01728774-405 $$$$ ZINC01730499 3D Structure written by MMmdl. 50 50 0 0 1 0 999 V2000 5.4907 0.2112 -6.6469 C 0 0 0 0 0 0 4.5199 0.7758 -5.6288 C 0 0 0 0 0 0 4.8834 0.8791 -4.2731 C 0 0 0 0 0 0 3.9645 1.3829 -3.3318 C 0 0 0 0 0 0 2.6658 1.8001 -3.7193 C 0 0 0 0 0 0 2.3190 1.7296 -5.1001 C 0 0 0 0 0 0 3.2377 1.1986 -6.0252 C 0 0 0 0 0 0 2.8082 1.0796 -7.3096 O 0 0 0 0 0 0 1.1431 2.1546 -5.6096 N 0 0 0 0 0 0 1.7283 2.3396 -2.6659 C 0 0 0 0 0 0 0.8872 3.2022 -2.9213 O 0 0 0 0 0 0 1.8193 1.7684 -1.4652 N 0 0 0 0 0 0 1.1750 2.1682 -0.2208 C 0 0 1 0 0 0 1.1973 3.2578 -0.1425 H 0 0 0 0 0 0 -0.2992 1.6743 -0.1918 C 0 0 1 0 0 0 -0.3302 0.6180 -0.4643 H 0 0 0 0 0 0 -1.0173 1.8595 1.1547 C 0 0 0 0 0 0 -1.0689 2.4074 -1.1288 O 0 0 0 0 0 0 2.0828 1.6130 0.8907 C 0 0 0 0 0 0 2.7435 0.5902 0.6815 O 0 0 0 0 0 0 2.1272 2.2889 2.0364 N 0 0 0 0 0 0 3.0338 2.1310 3.1593 C 0 0 2 0 0 0 3.9759 1.7069 2.8083 H 0 0 0 0 0 0 2.4287 1.2260 4.2745 C 0 0 0 0 0 0 1.9745 -0.1570 3.7666 C 0 0 0 0 0 0 3.3947 1.0362 5.4594 C 0 0 0 0 0 0 3.3063 3.5878 3.5780 C 0 0 0 0 0 0 2.3944 4.4167 3.3284 O 0 0 0 0 0 0 5.0770 -0.6923 -7.0950 H 0 0 0 0 0 0 5.6619 0.9374 -7.4418 H 0 0 0 0 0 0 6.4506 -0.0361 -6.1941 H 0 0 0 0 0 0 5.8646 0.5678 -3.9445 H 0 0 0 0 0 0 4.2776 1.4557 -2.2992 H 0 0 0 0 0 0 1.8727 1.2241 -7.2125 H 0 0 0 0 0 0 1.2753 2.8369 -6.3439 H 0 0 0 0 0 0 0.5640 2.5744 -4.8858 H 0 0 0 0 0 0 2.5049 1.0381 -1.3186 H 0 0 0 0 0 0 -0.9925 2.9014 1.4769 H 0 0 0 0 0 0 -2.0626 1.5574 1.0871 H 0 0 0 0 0 0 -0.5604 1.2601 1.9419 H 0 0 0 0 0 0 -0.4907 2.6758 -1.8417 H 0 0 0 0 0 0 1.7133 3.2192 2.1288 H 0 0 0 0 0 0 1.5465 1.7389 4.6614 H 0 0 0 0 0 0 2.7977 -0.6852 3.2846 H 0 0 0 0 0 0 1.6080 -0.7783 4.5832 H 0 0 0 0 0 0 1.1653 -0.0738 3.0430 H 0 0 0 0 0 0 3.6576 1.9928 5.9134 H 0 0 0 0 0 0 2.9531 0.4195 6.2415 H 0 0 0 0 0 0 4.3230 0.5641 5.1374 H 0 0 0 0 0 0 4.4157 3.8549 4.0815 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 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 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC01730499 > 13_S_12_19_15_14 > 15_R_18_13_17_16 > 22_R_21_27_24_23 > -56.6265 > 5.11376e-05 > 1 > 13_S_12_19_15_14 > 15_R_18_13_17_16 > 22_R_21_27_24_23 > 13_S_12_19_15_14 > 15_R_18_13_17_16 > 22_R_21_27_24_23 > ZINC01730499-406 $$$$ ZINC01730677 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.9195 -3.7084 -2.0625 C 0 0 0 0 0 0 -1.4136 -2.3608 -1.5592 C 0 0 0 0 0 0 -2.2370 -1.7266 -2.2161 O 0 0 0 0 0 0 -0.8934 -1.9361 -0.4081 N 0 0 0 0 0 0 -1.0897 -0.6416 0.2231 C 0 0 1 0 0 0 -1.5392 0.0694 -0.4713 H 0 0 0 0 0 0 -1.9485 -0.7759 1.5012 C 0 0 0 0 0 0 -3.3416 -1.3912 1.3807 C 0 0 0 0 0 0 -4.2239 -1.0279 0.3442 C 0 0 0 0 0 0 -5.5252 -1.5741 0.2611 C 0 0 0 0 0 0 -5.9699 -2.4930 1.2562 C 0 0 0 0 0 0 -5.0746 -2.8799 2.2917 C 0 0 0 0 0 0 -3.7792 -2.3227 2.3420 C 0 0 0 0 0 0 -5.4469 -3.8374 3.3494 N 0 3 0 0 0 0 -5.5688 -3.4002 4.4945 O 0 0 0 0 0 0 -5.4712 -5.0370 3.0766 O 0 5 0 0 0 0 -6.3810 -1.1354 -0.8587 N 0 3 0 0 0 0 -6.6584 0.0633 -0.9237 O 0 0 0 0 0 0 -6.6910 -1.9485 -1.7286 O 0 5 0 0 0 0 0.3230 -0.1509 0.5716 C 0 0 0 0 0 0 1.1966 -1.0343 0.7632 O 0 0 0 0 0 0 -1.1968 -4.4931 -1.3590 H 0 0 0 0 0 0 -1.3659 -3.9388 -3.0295 H 0 0 0 0 0 0 0.1645 -3.6970 -2.1725 H 0 0 0 0 0 0 -0.0551 -2.3642 -0.0284 H 0 0 0 0 0 0 -1.3808 -1.3452 2.2387 H 0 0 0 0 0 0 -2.0690 0.2174 1.9352 H 0 0 0 0 0 0 -3.9076 -0.3263 -0.4132 H 0 0 0 0 0 0 -3.1232 -2.6180 3.1463 H 0 0 0 0 0 0 -7.2578 -2.9717 1.2464 O 0 5 0 0 0 0 0.5110 1.0803 0.6601 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 6 14 1 16 -1 17 1 19 -1 30 -1 31 -1 M END > ZINC01730677 > 5_S_4_20_7_6 > 78.9382 > 0.000136295 > 1 > 5_S_4_20_7_6 > 5_S_4_20_7_6 > ZINC01730677-407 $$$$ ZINC01732875 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0700 1.0030 0.0714 C 0 0 0 0 0 0 -0.6218 1.5329 1.3255 C 0 0 0 0 0 0 -0.6991 2.7501 1.4855 O 0 0 0 0 0 0 -1.1141 0.6481 2.2214 N 0 0 0 0 0 0 -1.1568 -0.8002 2.0145 C 0 0 0 0 0 0 -2.2224 -1.3100 2.9876 C 0 0 2 0 0 0 -3.2010 -1.2096 2.5136 H 0 0 0 0 0 0 -2.1463 -0.3179 4.1441 C 0 0 0 0 0 0 -1.7948 1.0195 3.4745 C 0 0 1 0 0 0 -2.7276 1.5283 3.2211 H 0 0 0 0 0 0 -0.9327 1.9036 4.4052 C 0 0 0 0 0 0 -1.2102 3.2631 4.1589 O 0 0 0 0 0 0 -2.0495 -2.7029 3.3782 N 0 0 0 0 0 0 -2.9214 -3.7605 3.1951 C 0 0 0 0 0 0 -2.2017 -4.8250 3.7685 C 0 0 0 0 0 0 -2.8526 -6.0769 3.7332 C 0 0 0 0 0 0 -4.0742 -6.1587 3.1716 N 0 0 0 0 0 0 -4.6391 -5.0566 2.6619 C 0 0 0 0 0 0 -4.1555 -3.8114 2.6170 N 0 0 0 0 0 0 -2.3312 -7.2062 4.2258 N 0 0 0 0 0 0 -0.9799 -4.3817 4.2488 N 0 0 0 0 0 0 -0.9025 -3.1054 4.0065 N 0 0 0 0 0 0 0.8295 0.2641 0.3263 H 0 0 0 0 0 0 0.5618 1.8183 -0.4599 H 0 0 0 0 0 0 -0.6554 0.5515 -0.6047 H 0 0 0 0 0 0 -1.4139 -1.0759 0.9909 H 0 0 0 0 0 0 -0.1702 -1.2095 2.2379 H 0 0 0 0 0 0 -1.3540 -0.6051 4.8376 H 0 0 0 0 0 0 -3.0750 -0.2662 4.7137 H 0 0 0 0 0 0 -1.1813 1.7174 5.4510 H 0 0 0 0 0 0 0.1333 1.6998 4.2918 H 0 0 0 0 0 0 -1.0316 3.4262 3.2336 H 0 0 0 0 0 0 -5.6187 -5.1943 2.2267 H 0 0 0 0 0 0 -1.4299 -7.2024 4.6822 H 0 0 0 0 0 0 -2.8486 -8.0708 4.2009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 M END > ZINC01732875 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > -15.1548 > 9.29844e-05 > 1 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > ZINC01732875-408 $$$$ ZINC01732884 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.2137 -2.0008 3.0162 C 0 0 0 0 0 0 -5.4504 -2.0573 1.5085 C 0 0 0 0 0 0 -6.5913 -2.2679 1.0997 O 0 0 0 0 0 0 -4.3983 -1.8888 0.6763 N 0 0 0 0 0 0 -3.0509 -1.5227 1.1146 C 0 0 0 0 0 0 -2.3716 -0.9461 -0.1262 C 0 0 2 0 0 0 -2.6317 0.1124 -0.2017 H 0 0 0 0 0 0 -3.0468 -1.6788 -1.2808 C 0 0 0 0 0 0 -4.4869 -1.9061 -0.7948 C 0 0 1 0 0 0 -5.0900 -1.0523 -1.1119 H 0 0 0 0 0 0 -5.0712 -3.2209 -1.3616 C 0 0 0 0 0 0 -6.4623 -3.0881 -1.5392 O 0 0 0 0 0 0 -0.9204 -1.0669 -0.0973 N 0 0 0 0 0 0 -0.1616 -2.2204 -0.1525 C 0 0 0 0 0 0 1.1323 -2.0508 -0.0877 N 0 0 0 0 0 0 1.2707 -0.6747 0.0317 C 0 0 0 0 0 0 -0.0000 -0.0401 0.0347 C 0 0 0 0 0 0 -0.2351 1.2986 0.1479 N 0 0 0 0 0 0 0.9063 1.9863 0.2537 C 0 0 0 0 0 0 2.1614 1.5227 0.2620 N 0 0 0 0 0 0 2.3790 0.1962 0.1529 C 0 0 0 0 0 0 3.6424 -0.2353 0.1674 N 0 0 0 0 0 0 -4.9812 -0.9831 3.3289 H 0 0 0 0 0 0 -6.1094 -2.3191 3.5502 H 0 0 0 0 0 0 -4.3970 -2.6599 3.3097 H 0 0 0 0 0 0 -2.5448 -2.4189 1.4757 H 0 0 0 0 0 0 -3.0518 -0.7870 1.9206 H 0 0 0 0 0 0 -3.0100 -1.1114 -2.2120 H 0 0 0 0 0 0 -2.5635 -2.6379 -1.4667 H 0 0 0 0 0 0 -4.6505 -3.4357 -2.3451 H 0 0 0 0 0 0 -4.8446 -4.0775 -0.7249 H 0 0 0 0 0 0 -6.8361 -2.8497 -0.6915 H 0 0 0 0 0 0 -0.5978 -3.2057 -0.2399 H 0 0 0 0 0 0 0.8032 3.0594 0.3441 H 0 0 0 0 0 0 3.8127 -1.2265 0.0826 H 0 0 0 0 0 0 4.3935 0.4298 0.2522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01732884 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > -2.12073 > 0.000186367 > 1 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > ZINC01732884-409 $$$$ ZINC01733856 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.8612 6.5276 -3.4528 C 0 0 0 0 0 0 4.3597 5.5159 -2.4080 C 0 0 0 0 0 0 4.4532 6.1151 -1.0687 N 0 0 0 0 0 0 5.7666 6.7020 -0.7633 C 0 0 0 0 0 0 6.7051 5.6808 -0.1014 C 0 0 0 0 0 0 3.4581 6.1144 -0.1432 C 0 0 0 0 0 0 3.6263 6.5715 0.9883 O 0 0 0 0 0 0 2.0652 5.5449 -0.4917 C 0 0 2 0 0 0 1.9154 5.5625 -1.5690 H 0 0 0 0 0 0 0.9291 6.3968 0.1076 C 0 0 0 0 0 0 -0.4443 5.8819 -0.3548 C 0 0 0 0 0 0 -0.5749 4.3702 -0.2411 C 0 0 0 0 0 0 0.5045 3.5568 -0.0793 C 0 0 0 0 0 0 0.2949 2.1072 0.0328 C 0 0 0 0 0 0 1.1923 1.2769 0.1683 O 0 0 0 0 0 0 -0.9913 1.7072 -0.0265 N 0 0 0 0 0 0 -1.1412 0.7170 0.0536 H 0 0 0 0 0 0 -2.0610 2.5824 -0.1895 C 0 0 0 0 0 0 -1.8753 3.8545 -0.2961 N 0 0 0 0 0 0 -3.2937 1.9741 -0.2262 N 0 0 0 0 0 0 1.9310 4.0905 0.0075 C 0 0 0 0 0 0 4.5339 7.3825 -3.5276 H 0 0 0 0 0 0 3.8048 6.0675 -4.4396 H 0 0 0 0 0 0 2.8693 6.9091 -3.2104 H 0 0 0 0 0 0 5.3421 5.1501 -2.7103 H 0 0 0 0 0 0 3.7311 4.6252 -2.4019 H 0 0 0 0 0 0 6.2260 7.0824 -1.6763 H 0 0 0 0 0 0 5.6559 7.5746 -0.1161 H 0 0 0 0 0 0 7.6766 6.1280 0.1096 H 0 0 0 0 0 0 6.2948 5.3261 0.8451 H 0 0 0 0 0 0 6.8702 4.8137 -0.7411 H 0 0 0 0 0 0 1.0454 7.4452 -0.1703 H 0 0 0 0 0 0 0.9788 6.3626 1.1975 H 0 0 0 0 0 0 -0.6084 6.1534 -1.3981 H 0 0 0 0 0 0 -1.2357 6.3629 0.2216 H 0 0 0 0 0 0 -3.4738 0.9869 -0.1359 H 0 0 0 0 0 0 -4.1374 2.5186 -0.3353 H 0 0 0 0 0 0 2.2522 4.0120 1.0477 H 0 0 0 0 0 0 2.5927 3.4425 -0.5689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01733856 > 8_R_6_21_10_9 > -10.8761 > 9.66662e-05 > 1 > 8_R_6_21_10_9 > 8_R_6_21_10_9 > ZINC01733856-410 $$$$ ZINC01734469 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.0874 14.6698 0.3900 C 0 0 0 0 0 0 -1.8573 13.3842 0.7030 C 0 0 0 0 0 0 -2.4348 12.8847 -0.4911 O 0 0 0 0 0 0 -3.1500 11.7560 -0.4465 C 0 0 0 0 0 0 -3.3737 11.0848 0.5642 O 0 0 0 0 0 0 -3.6913 11.3485 -1.8151 C 0 0 0 0 0 0 -4.4111 10.0893 -1.6937 N 0 0 0 0 0 0 -4.4963 9.1612 -2.6468 C 0 0 0 0 0 0 -4.0365 9.3219 -3.7751 O 0 0 0 0 0 0 -5.1869 7.8492 -2.2617 C 0 0 1 0 0 0 -6.2428 7.9101 -2.5296 H 0 0 0 0 0 0 -4.5542 6.5986 -2.8942 C 0 0 1 0 0 0 -3.4762 6.7304 -3.0136 H 0 0 0 0 0 0 -4.8189 5.5427 -1.8402 C 0 0 1 0 0 0 -4.0762 4.7449 -1.8615 H 0 0 0 0 0 0 -4.7757 6.3466 -0.5287 C 0 0 2 0 0 0 -5.3712 5.9210 0.2815 H 0 0 0 0 0 0 -5.1187 7.6672 -0.8433 O 0 0 0 0 0 0 -3.3814 6.3727 0.0097 N 0 0 0 0 0 0 -2.5472 7.4484 0.2483 C 0 0 0 0 0 0 -1.3718 7.1523 0.7395 N 0 0 0 0 0 0 -1.4228 5.7744 0.8976 C 0 0 0 0 0 0 -2.6778 5.2773 0.4595 C 0 0 0 0 0 0 -3.0784 3.9756 0.4825 N 0 0 0 0 0 0 -2.1255 3.1772 0.9754 C 0 0 0 0 0 0 -0.9053 3.5073 1.4145 N 0 0 0 0 0 0 -0.5221 4.8004 1.3909 C 0 0 0 0 0 0 0.6982 5.1026 1.8409 N 0 0 0 0 0 0 -6.0895 4.9839 -2.1018 O 0 0 0 0 0 0 -5.1510 6.2166 -4.1356 O 0 0 0 0 0 0 -0.6311 15.0772 1.2923 H 0 0 0 0 0 0 -0.2919 14.4847 -0.3322 H 0 0 0 0 0 0 -1.7478 15.4320 -0.0239 H 0 0 0 0 0 0 -2.6384 13.5825 1.4385 H 0 0 0 0 0 0 -1.1856 12.6382 1.1308 H 0 0 0 0 0 0 -2.8606 11.2531 -2.5160 H 0 0 0 0 0 0 -4.3590 12.1229 -2.1924 H 0 0 0 0 0 0 -4.7738 9.8583 -0.7767 H 0 0 0 0 0 0 -2.8311 8.4721 0.0478 H 0 0 0 0 0 0 -2.3724 2.1252 1.0247 H 0 0 0 0 0 0 1.2963 4.3711 2.1874 H 0 0 0 0 0 0 0.9818 6.0711 1.8337 H 0 0 0 0 0 0 -6.1708 5.0890 -3.0480 H 0 0 0 0 0 0 -4.9301 6.8827 -4.7760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 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 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 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 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 M END > ZINC01734469 > 10_R_18_8_12_11 > 12_R_30_10_14_13 > 14_S_29_16_12_15 > 16_S_18_19_14_17 > -16.4787 > 9.28947e-05 > 1 > 10_R_18_8_12_11 > 12_R_30_10_14_13 > 14_S_29_16_12_15 > 16_S_18_19_14_17 > 10_R_18_8_12_11 > 12_R_30_10_14_13 > 14_S_29_16_12_15 > 16_S_18_19_14_17 > ZINC01734469-411 $$$$ ZINC01748297 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.5446 -0.4149 -0.8849 C 0 0 0 0 0 0 -0.2037 0.0916 -0.3836 C 0 0 0 0 0 0 -0.0177 1.3537 0.0914 C 0 0 0 0 0 0 1.3235 1.7488 0.5495 C 0 0 0 0 0 0 1.6089 2.8545 1.0054 O 0 0 0 0 0 0 2.2649 0.7940 0.4484 N 0 0 0 0 0 0 3.2018 1.0260 0.7535 H 0 0 0 0 0 0 2.0345 -0.4927 -0.0398 C 0 0 0 0 0 0 0.8497 -0.8291 -0.4364 N 0 0 0 0 0 0 3.0246 -1.4664 -0.1302 N 0 0 0 0 0 0 4.3151 -1.3492 0.2289 C 0 0 0 0 0 0 4.8168 -0.3311 0.7050 O 0 0 0 0 0 0 5.1847 -2.5819 0.0178 C 0 0 0 0 0 0 -1.1273 2.4005 0.1434 C 0 0 0 0 0 0 -1.8041 2.4747 1.5217 C 0 0 0 0 0 0 -2.9474 3.4982 1.5547 C 0 0 0 0 0 0 -3.5469 3.5594 2.8804 N 0 0 0 0 0 0 -4.7150 4.1563 3.1416 C 0 0 0 0 0 0 -5.3981 4.6958 2.2764 O 0 0 0 0 0 0 -5.1824 4.1443 4.5895 C 0 0 0 0 0 0 -1.8145 0.0817 -1.8172 H 0 0 0 0 0 0 -1.5174 -1.4889 -1.0726 H 0 0 0 0 0 0 -2.3286 -0.2257 -0.1513 H 0 0 0 0 0 0 2.7373 -2.3554 -0.5066 H 0 0 0 0 0 0 6.2083 -2.3838 0.3383 H 0 0 0 0 0 0 4.8064 -3.4240 0.5973 H 0 0 0 0 0 0 5.2089 -2.8603 -1.0359 H 0 0 0 0 0 0 -0.7116 3.3750 -0.1193 H 0 0 0 0 0 0 -1.8729 2.1920 -0.6231 H 0 0 0 0 0 0 -2.1889 1.4900 1.7907 H 0 0 0 0 0 0 -1.0579 2.7356 2.2741 H 0 0 0 0 0 0 -2.5801 4.4905 1.2871 H 0 0 0 0 0 0 -3.7077 3.2322 0.8171 H 0 0 0 0 0 0 -3.0379 3.1489 3.6471 H 0 0 0 0 0 0 -5.3066 3.1212 4.9437 H 0 0 0 0 0 0 -4.4627 4.6559 5.2283 H 0 0 0 0 0 0 -6.1416 4.6549 4.6812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01748297 > -50.2934 > 0.000105562 > 1 > ZINC01748297-412 $$$$ ZINC01750406 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.1618 -1.1301 -0.6509 C 0 0 0 0 0 0 3.1675 -0.6414 0.3898 C 0 0 0 0 0 0 3.1372 -1.1551 1.6342 C 0 0 0 0 0 0 2.1780 -0.6951 2.6641 C 0 0 0 0 0 0 2.1631 -1.1741 3.7953 O 0 0 0 0 0 0 1.3119 0.2922 2.2820 O 0 0 0 0 0 0 1.3084 0.8460 1.0192 C 0 0 0 0 0 0 2.2162 0.4194 0.0244 C 0 0 0 0 0 0 2.1760 1.0151 -1.2549 C 0 0 0 0 0 0 1.2397 2.0269 -1.5406 C 0 0 0 0 0 0 0.3264 2.4599 -0.5484 C 0 0 0 0 0 0 0.3740 1.8595 0.7254 C 0 0 0 0 0 0 -0.6200 3.4417 -0.7432 O 0 0 0 0 0 0 -0.6890 4.0660 -2.0252 C 0 0 0 0 0 0 -1.7966 5.1225 -2.0411 C 0 0 0 0 0 0 -2.0079 5.7692 -3.0656 O 0 0 0 0 0 0 -2.4943 5.2922 -0.9136 N 0 0 0 0 0 0 -3.5798 6.2436 -0.7362 C 0 0 0 0 0 0 -4.1359 6.1496 0.6883 C 0 0 0 0 0 0 -5.2913 7.1352 0.9389 C 0 0 0 0 0 0 -5.8461 7.0413 2.3606 C 0 0 0 0 0 0 -5.3327 6.2130 3.1447 O 0 0 0 0 0 0 3.6394 -1.5380 -1.5168 H 0 0 0 0 0 0 4.8017 -0.3116 -0.9822 H 0 0 0 0 0 0 4.8047 -1.9142 -0.2496 H 0 0 0 0 0 0 3.8250 -1.9341 1.9257 H 0 0 0 0 0 0 2.8589 0.7064 -2.0314 H 0 0 0 0 0 0 1.2440 2.4548 -2.5315 H 0 0 0 0 0 0 -0.3183 2.1825 1.4898 H 0 0 0 0 0 0 0.2554 4.5560 -2.2658 H 0 0 0 0 0 0 -0.9067 3.3298 -2.8003 H 0 0 0 0 0 0 -2.2437 4.7112 -0.1258 H 0 0 0 0 0 0 -3.2157 7.2532 -0.9336 H 0 0 0 0 0 0 -4.3672 6.0380 -1.4632 H 0 0 0 0 0 0 -4.4878 5.1354 0.8847 H 0 0 0 0 0 0 -3.3423 6.3442 1.4117 H 0 0 0 0 0 0 -4.9611 8.1605 0.7764 H 0 0 0 0 0 0 -6.1114 6.9467 0.2473 H 0 0 0 0 0 0 -6.7874 7.8144 2.6336 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 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 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 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 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 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC01750406 > -17.815 > 0.0001529 > 1 > ZINC01750406-413 $$$$ ZINC01752923 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -3.1411 -2.6212 0.2009 C 0 0 0 0 0 0 -1.7187 -2.1511 -0.0693 C 0 0 0 0 0 0 -0.9749 -2.8452 -0.7589 O 0 0 0 0 0 0 -1.3779 -0.9676 0.4687 N 0 0 0 0 0 0 -0.1346 -0.2807 0.3826 C 0 0 0 0 0 0 -0.1553 1.1192 0.5265 C 0 0 0 0 0 0 1.0439 1.8648 0.4658 C 0 0 0 0 0 0 2.2626 1.1888 0.2429 C 0 0 0 0 0 0 2.3214 -0.2216 0.1127 C 0 0 0 0 0 0 1.1032 -0.9399 0.2006 C 0 0 0 0 0 0 3.5079 -0.8667 -0.0987 N 0 0 0 0 0 0 4.8122 -0.1884 -0.1584 C 0 0 0 0 0 0 5.3275 0.1753 1.2426 C 0 0 0 0 0 0 5.2773 -1.0062 2.0036 O 0 0 0 0 0 0 3.6002 -2.2838 -0.4800 C 0 0 0 0 0 0 3.1708 -2.5249 -1.9377 C 0 0 0 0 0 0 4.2019 -2.1000 -2.8081 O 0 0 0 0 0 0 1.0918 3.2847 0.5779 N 0 0 0 0 0 0 0.1884 4.1248 1.1122 C 0 0 0 0 0 0 -0.8732 3.7802 1.6245 O 0 0 0 0 0 0 0.5523 5.6025 1.0751 C 0 0 0 0 0 0 -3.3082 -3.6013 -0.2472 H 0 0 0 0 0 0 -3.3214 -2.7037 1.2727 H 0 0 0 0 0 0 -3.8625 -1.9252 -0.2270 H 0 0 0 0 0 0 -2.1194 -0.4698 0.9365 H 0 0 0 0 0 0 -1.1056 1.6123 0.6639 H 0 0 0 0 0 0 3.1610 1.7800 0.1785 H 0 0 0 0 0 0 1.1024 -2.0138 0.1267 H 0 0 0 0 0 0 5.5515 -0.8188 -0.6566 H 0 0 0 0 0 0 4.7500 0.6987 -0.7891 H 0 0 0 0 0 0 6.3476 0.5593 1.2050 H 0 0 0 0 0 0 4.7052 0.9338 1.7171 H 0 0 0 0 0 0 4.4769 -1.4313 1.7153 H 0 0 0 0 0 0 4.6089 -2.6726 -0.3286 H 0 0 0 0 0 0 2.9851 -2.8833 0.1907 H 0 0 0 0 0 0 3.0020 -3.5903 -2.0998 H 0 0 0 0 0 0 2.2354 -2.0162 -2.1754 H 0 0 0 0 0 0 3.8905 -2.1724 -3.6974 H 0 0 0 0 0 0 1.9420 3.7192 0.2570 H 0 0 0 0 0 0 0.7130 5.9337 0.0492 H 0 0 0 0 0 0 -0.2528 6.2017 1.5019 H 0 0 0 0 0 0 1.4566 5.7895 1.6541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC01752923 > 2.55136 > 7.31513e-05 > 1 > ZINC01752923-414 $$$$ ZINC01754808 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -6.5919 -4.2445 2.7822 C 0 0 0 0 0 0 -5.1643 -3.7342 2.6700 C 0 0 0 0 0 0 -4.3093 -3.8029 3.7079 C 0 0 0 0 0 0 -2.9164 -3.3141 3.6221 C 0 0 0 0 0 0 -2.1385 -3.3740 4.5684 O 0 0 0 0 0 0 -2.5387 -2.7844 2.4183 O 0 0 0 0 0 0 -3.3758 -2.6934 1.3264 C 0 0 0 0 0 0 -4.7115 -3.1542 1.3947 C 0 0 0 0 0 0 -5.5477 -3.0459 0.2620 C 0 0 0 0 0 0 -5.0632 -2.4761 -0.9288 C 0 0 0 0 0 0 -3.7365 -2.0133 -0.9985 C 0 0 0 0 0 0 -2.8830 -2.1280 0.1239 C 0 0 0 0 0 0 -1.4389 -1.6450 0.0205 C 0 0 0 0 0 0 -1.7022 0.7658 0.5903 C 0 0 2 0 0 0 -2.3183 0.3519 1.3919 H 0 0 0 0 0 0 -2.3939 2.0170 -0.0230 C 0 0 0 0 0 0 -2.3667 3.3065 0.8439 C 0 0 0 0 0 0 -1.2114 4.2896 0.5085 C 0 0 0 0 0 0 -0.3394 4.7370 1.7057 C 0 0 0 0 0 0 -0.3254 1.1239 1.1169 C 0 0 0 0 0 0 -0.1951 1.3359 2.3340 O 0 0 0 0 0 0 -3.2823 -1.4270 -2.1482 O 0 0 0 0 0 0 -6.7740 -5.0416 2.0606 H 0 0 0 0 0 0 -6.7935 -4.6472 3.7758 H 0 0 0 0 0 0 -7.3051 -3.4395 2.6016 H 0 0 0 0 0 0 -4.6198 -4.2256 4.6524 H 0 0 0 0 0 0 -6.5701 -3.3938 0.2935 H 0 0 0 0 0 0 -5.7284 -2.3960 -1.7776 H 0 0 0 0 0 0 -0.9283 -2.2635 -0.7181 H 0 0 0 0 0 0 -0.8815 -1.7564 0.9515 H 0 0 0 0 0 0 -1.9887 2.2373 -1.0120 H 0 0 0 0 0 0 -3.4384 1.7538 -0.1975 H 0 0 0 0 0 0 -3.3063 3.8387 0.6847 H 0 0 0 0 0 0 -2.3785 3.0483 1.9045 H 0 0 0 0 0 0 -0.5762 3.8994 -0.2883 H 0 0 0 0 0 0 -1.6664 5.1842 0.0789 H 0 0 0 0 0 0 0.1028 5.7095 1.4840 H 0 0 0 0 0 0 -0.9477 4.8697 2.6018 H 0 0 0 0 0 0 1.3357 3.6316 1.1676 H 0 0 0 0 0 0 1.3376 4.0798 2.7671 H 0 0 0 0 0 0 -3.8686 -1.5678 -2.8858 H 0 0 0 0 0 0 -1.3923 -0.2433 -0.4306 N 0 3 0 0 0 0 -1.9747 -0.1561 -1.2511 H 0 0 0 0 0 0 -0.4258 0.0248 -0.6280 H 0 0 0 0 0 0 0.7687 3.8030 1.9851 N 0 3 0 0 0 0 0.3821 2.8634 2.1970 H 0 0 0 0 0 0 0.5722 1.3076 0.2694 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 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 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 14 42 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 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 22 41 1 0 0 0 39 45 1 0 0 0 40 45 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 45 46 1 0 0 0 M CHG 3 42 1 45 1 47 -1 M END > ZINC01754808 > 14_R_42_20_16_15 > -133.209 > 0.000123572 > 1 > 14_R_42_20_16_15 > 14_R_42_20_16_15 > ZINC01754808-415 $$$$ ZINC01755845 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.1468 3.2623 0.7434 C 0 0 0 0 0 0 1.1807 1.8572 0.6806 C 0 0 0 0 0 0 0.0007 1.1429 0.4071 C 0 0 0 0 0 0 -1.2058 1.8354 0.1956 C 0 0 0 0 0 0 -1.2620 3.2592 0.2415 C 0 0 0 0 0 0 -0.0614 3.9543 0.5251 C 0 0 0 0 0 0 -2.6103 3.6617 -0.0365 C 0 0 0 0 0 0 -3.3302 2.5054 -0.1963 C 0 0 0 0 0 0 -2.4948 1.3944 -0.0791 N 0 0 0 0 0 0 -2.8543 -0.0216 -0.2041 C 0 0 1 0 0 0 -2.4768 -0.5031 0.7004 H 0 0 0 0 0 0 -4.3700 -0.3427 -0.3470 C 0 0 1 0 0 0 -4.9268 0.2766 0.3571 H 0 0 0 0 0 0 -4.8692 -0.1028 -1.7810 C 0 0 1 0 0 0 -4.9298 0.9656 -1.9863 H 0 0 0 0 0 0 -3.9522 -0.7553 -2.8166 C 0 0 2 0 0 0 -3.9493 -1.8411 -2.6973 H 0 0 0 0 0 0 -2.5276 -0.2028 -2.6031 C 0 0 1 0 0 0 -2.5339 0.8822 -2.7253 H 0 0 0 0 0 0 -2.1342 -0.5635 -1.2799 O 0 0 0 0 0 0 -1.4714 -0.8199 -3.5370 C 0 0 0 0 0 0 -0.3603 0.0515 -3.6353 O 0 0 0 0 0 0 -4.5004 -0.4138 -4.0828 O 0 0 0 0 0 0 -6.1611 -0.6617 -1.9348 O 0 0 0 0 0 0 -4.6755 -1.6736 -0.0031 O 0 0 0 0 0 0 -3.1290 5.0620 -0.1338 C 0 0 0 0 0 0 -2.6799 5.7293 -1.4449 C 0 0 0 0 0 0 -2.8537 7.5171 -2.4270 H 0 0 0 0 0 0 -4.1822 7.1266 -1.5375 H 0 0 0 0 0 0 2.0561 3.8061 0.9628 H 0 0 0 0 0 0 2.1097 1.3268 0.8434 H 0 0 0 0 0 0 0.0208 0.0641 0.3470 H 0 0 0 0 0 0 -0.0599 5.0299 0.5895 H 0 0 0 0 0 0 -4.3874 2.3959 -0.3866 H 0 0 0 0 0 0 -1.1616 -1.8026 -3.1772 H 0 0 0 0 0 0 -1.8698 -0.9570 -4.5423 H 0 0 0 0 0 0 0.4094 -0.4575 -3.8462 H 0 0 0 0 0 0 -4.0446 -0.9019 -4.7542 H 0 0 0 0 0 0 -6.2969 -0.6962 -2.8766 H 0 0 0 0 0 0 -5.5179 -1.8340 -0.4201 H 0 0 0 0 0 0 -4.2181 5.0572 -0.0635 H 0 0 0 0 0 0 -2.7732 5.6352 0.7243 H 0 0 0 0 0 0 -1.5900 5.7348 -1.5100 H 0 0 0 0 0 0 -3.0405 5.1527 -2.2991 H 0 0 0 0 0 0 -3.1721 7.1155 -1.5556 N 0 3 0 0 0 0 -2.8168 7.6697 -0.7890 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 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 33 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 45 1 0 0 0 29 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01755845 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 55.7218 > 0.000147163 > 1 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01755845-416 $$$$ ZINC01761446 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.2637 3.1896 -0.4582 C 0 0 0 0 0 0 -2.8777 4.4641 -0.3166 N 0 0 0 0 0 0 -1.5879 4.7381 -0.0397 C 0 0 0 0 0 0 -0.6783 3.6673 0.0937 C 0 0 0 0 0 0 -1.2336 2.3869 -0.0830 C 0 0 0 0 0 0 -2.5319 2.0749 -0.3633 N 0 0 0 0 0 0 -0.1296 1.5779 0.1052 N 0 0 0 0 0 0 0.9922 2.3106 0.3699 N 0 0 0 0 0 0 0.6774 3.5742 0.3667 N 0 0 0 0 0 0 -0.0414 0.1315 0.0502 C 0 0 0 0 0 0 0.0174 -0.4938 1.4541 C 0 0 0 0 0 0 0.0509 -2.0289 1.4174 C 0 0 0 0 0 0 0.1111 -2.6441 2.8269 C 0 0 0 0 0 0 0.1569 -4.1922 2.8245 C 0 0 1 0 0 0 0.8755 -4.5610 2.0905 H 0 0 0 0 0 0 0.4528 -4.7916 4.1790 C 0 0 0 0 0 0 -0.0911 -4.2384 5.1541 O 0 0 0 0 0 0 -1.6971 -4.5041 3.4162 H 0 0 0 0 0 0 -1.5610 -4.5545 1.7370 H 0 0 0 0 0 0 -1.2526 6.0265 0.0919 N 0 0 0 0 0 0 -4.3114 3.0438 -0.6794 H 0 0 0 0 0 0 -0.9078 -0.2411 -0.4979 H 0 0 0 0 0 0 0.8416 -0.1387 -0.5304 H 0 0 0 0 0 0 0.8990 -0.1215 1.9795 H 0 0 0 0 0 0 -0.8453 -0.1609 2.0336 H 0 0 0 0 0 0 -0.8288 -2.3927 0.8861 H 0 0 0 0 0 0 0.9200 -2.3540 0.8425 H 0 0 0 0 0 0 1.0081 -2.2752 3.3293 H 0 0 0 0 0 0 -0.7250 -2.2863 3.4309 H 0 0 0 0 0 0 -0.3063 6.2905 0.3281 H 0 0 0 0 0 0 -1.9456 6.7546 0.0185 H 0 0 0 0 0 0 0.8990 -5.9527 4.1369 O 0 5 0 0 0 0 -1.1492 -4.7988 2.6193 N 0 3 0 0 0 0 -0.9813 -5.7911 2.7222 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 33 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 19 33 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC01761446 > 14_S_33_16_13_15 > -111.146 > 6.74534e-05 > 1 > 14_S_33_16_13_15 > 14_S_33_16_13_15 > ZINC01761446-417 $$$$ ZINC01761457 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.2525 0.2556 8.9998 C 0 0 0 0 0 0 0.8047 0.5496 7.5813 C 0 0 0 0 0 0 1.4525 0.0691 6.4943 C 0 0 0 0 0 0 1.0418 0.3382 5.1861 N 0 0 0 0 0 0 -0.0043 1.0764 5.0005 C 0 0 0 0 0 0 -0.7135 1.6007 6.0824 N 0 0 0 0 0 0 -1.5255 2.1752 5.9440 H 0 0 0 0 0 0 -0.3806 1.3894 7.3731 C 0 0 0 0 0 0 -1.0539 1.8876 8.2730 O 0 0 0 0 0 0 -0.5247 1.4251 3.7664 N 0 0 0 0 0 0 0.0482 0.9384 2.5214 C 0 0 0 0 0 0 -0.6343 1.5500 1.2912 C 0 0 0 0 0 0 -0.0252 1.0338 -0.0204 C 0 0 0 0 0 0 -0.6766 1.6733 -1.2592 C 0 0 0 0 0 0 -0.1396 1.1198 -2.6032 C 0 0 1 0 0 0 -0.1009 0.0292 -2.5891 H 0 0 0 0 0 0 -0.9265 1.5858 -3.8057 C 0 0 0 0 0 0 -1.3569 2.7541 -3.7650 O 0 0 0 0 0 0 0.9940 2.6688 -3.0787 H 0 0 0 0 0 0 1.8815 1.4488 -2.3273 H 0 0 0 0 0 0 2.1404 -0.3762 9.0158 H 0 0 0 0 0 0 1.4822 1.1850 9.5217 H 0 0 0 0 0 0 0.4582 -0.2538 9.5465 H 0 0 0 0 0 0 2.3293 -0.5539 6.5907 H 0 0 0 0 0 0 -1.3576 1.9835 3.6612 H 0 0 0 0 0 0 -0.0381 -0.1496 2.4989 H 0 0 0 0 0 0 1.1153 1.1683 2.5109 H 0 0 0 0 0 0 -0.5482 2.6372 1.3290 H 0 0 0 0 0 0 -1.7011 1.3200 1.3089 H 0 0 0 0 0 0 -0.1440 -0.0504 -0.0641 H 0 0 0 0 0 0 1.0473 1.2295 -0.0183 H 0 0 0 0 0 0 -1.7521 1.4869 -1.2216 H 0 0 0 0 0 0 -0.5703 2.7592 -1.2210 H 0 0 0 0 0 0 -0.7624 0.8886 -4.8238 O 0 5 0 0 0 0 1.1519 1.6758 -2.9786 N 0 3 0 0 0 0 1.3160 1.3042 -3.9057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 20 35 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC01761457 > 15_S_35_17_14_16 > -112.779 > 8.32712e-05 > 1 > 15_S_35_17_14_16 > 15_S_35_17_14_16 > ZINC01761457-418 $$$$ ZINC01761457 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.4362 0.2536 8.8336 C 0 0 0 0 0 0 0.8433 0.5073 7.4614 C 0 0 0 0 0 0 0.4904 -0.4863 6.6221 C 0 0 0 0 0 0 -0.0495 -0.2401 5.3738 N 0 0 0 0 0 0 -0.2323 1.0789 5.0056 C 0 0 0 0 0 0 0.0684 2.0958 5.7418 N 0 0 0 0 0 0 -0.3471 -1.0131 4.7978 H 0 0 0 0 0 0 0.6344 1.8967 7.0125 C 0 0 0 0 0 0 0.9442 2.8527 7.7187 O 0 0 0 0 0 0 -0.7813 1.2701 3.7631 N 0 0 0 0 0 0 0.0443 1.0625 2.5849 C 0 0 0 0 0 0 -0.7384 1.3095 1.2882 C 0 0 0 0 0 0 0.1471 1.1675 0.0415 C 0 0 0 0 0 0 -0.6409 1.3773 -1.2635 C 0 0 0 0 0 0 0.2219 1.2285 -2.5423 C 0 0 1 0 0 0 0.9125 0.3881 -2.4536 H 0 0 0 0 0 0 -0.5959 1.0835 -3.8033 C 0 0 0 0 0 0 -1.6231 1.7851 -3.8736 O 0 0 0 0 0 0 0.2076 3.1250 -3.0913 H 0 0 0 0 0 0 1.5853 2.7446 -2.1986 H 0 0 0 0 0 0 1.5359 -0.8115 9.0397 H 0 0 0 0 0 0 2.4216 0.7151 8.9043 H 0 0 0 0 0 0 0.8010 0.6978 9.6007 H 0 0 0 0 0 0 0.6020 -1.5311 6.8687 H 0 0 0 0 0 0 -1.2359 2.1725 3.7116 H 0 0 0 0 0 0 0.4445 0.0474 2.5914 H 0 0 0 0 0 0 0.8998 1.7389 2.6403 H 0 0 0 0 0 0 -1.1777 2.3083 1.3063 H 0 0 0 0 0 0 -1.5721 0.6073 1.2275 H 0 0 0 0 0 0 0.5982 0.1736 0.0347 H 0 0 0 0 0 0 0.9689 1.8815 0.1028 H 0 0 0 0 0 0 -1.4428 0.6364 -1.3017 H 0 0 0 0 0 0 -1.1452 2.3454 -1.2534 H 0 0 0 0 0 0 0.0156 0.5599 -4.7522 O 0 5 0 0 0 0 0.9329 2.4469 -2.9014 N 0 3 0 0 0 0 1.3728 2.2261 -3.7854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 20 35 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC01761457 > 15_S_35_17_14_16 > -115.072 > 8.22495e-05 > 1 > 15_S_35_17_14_16 > 15_S_35_17_14_16 > ZINC01761457-419 $$$$ ZINC01761457 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.2403 0.2147 8.9387 C 0 0 0 0 0 0 0.7798 0.5461 7.5308 C 0 0 0 0 0 0 1.4416 0.0352 6.4008 C 0 0 0 0 0 0 1.0435 0.3219 5.1523 N 0 0 0 0 0 0 -0.0116 1.1124 5.0410 C 0 0 0 0 0 0 -0.7120 1.6518 6.0195 N 0 0 0 0 0 0 -0.6690 1.6404 9.1271 H 0 0 0 0 0 0 -0.3218 1.3723 7.2691 C 0 0 0 0 0 0 -1.0243 1.9130 8.2998 O 0 0 0 0 0 0 -0.4454 1.4203 3.7792 N 0 0 0 0 0 0 0.0896 0.9066 2.5318 C 0 0 0 0 0 0 -0.5988 1.5324 1.3112 C 0 0 0 0 0 0 -0.0180 1.0104 -0.0098 C 0 0 0 0 0 0 -0.6974 1.6390 -1.2396 C 0 0 0 0 0 0 -0.1312 1.1225 -2.5849 C 0 0 1 0 0 0 -0.0472 0.0344 -2.5811 H 0 0 0 0 0 0 -0.9219 1.5725 -3.7911 C 0 0 0 0 0 0 -1.3555 2.7402 -3.7605 O 0 0 0 0 0 0 0.9306 2.7203 -3.0396 H 0 0 0 0 0 0 1.8625 1.5490 -2.2653 H 0 0 0 0 0 0 2.1139 -0.4383 8.9223 H 0 0 0 0 0 0 1.5121 1.1238 9.4766 H 0 0 0 0 0 0 0.4502 -0.2972 9.4894 H 0 0 0 0 0 0 2.3017 -0.6108 6.4986 H 0 0 0 0 0 0 -1.2700 1.9989 3.7642 H 0 0 0 0 0 0 -0.0298 -0.1779 2.5253 H 0 0 0 0 0 0 1.1619 1.1059 2.5089 H 0 0 0 0 0 0 -0.4957 2.6181 1.3506 H 0 0 0 0 0 0 -1.6690 1.3206 1.3457 H 0 0 0 0 0 0 -0.1330 -0.0744 -0.0455 H 0 0 0 0 0 0 1.0535 1.2104 -0.0286 H 0 0 0 0 0 0 -1.7647 1.4096 -1.2049 H 0 0 0 0 0 0 -0.6340 2.7278 -1.1890 H 0 0 0 0 0 0 -0.7512 0.8701 -4.8045 O 0 5 0 0 0 0 1.1395 1.7367 -2.9361 N 0 3 0 0 0 0 1.3441 1.3742 -3.8581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 20 35 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC01761457 > 15_S_35_17_14_16 > -223.594 > 0.000124282 > 1 > 15_S_35_17_14_16 > 15_S_35_17_14_16 > ZINC01761457-420 $$$$ ZINC01779051 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -2.6330 -0.6768 8.1459 C 0 0 0 0 0 0 -3.6191 0.4837 8.1680 C 0 0 0 0 0 0 -3.9424 1.2737 7.1025 C 0 0 0 0 0 0 -4.9191 2.3807 7.2404 C 0 0 0 0 0 0 -5.3174 3.1715 6.3857 O 0 0 0 0 0 0 -5.4387 2.5096 8.5281 N 0 0 0 0 0 0 -6.1087 3.2483 8.6802 H 0 0 0 0 0 0 -5.1183 1.7147 9.6175 C 0 0 0 0 0 0 -5.6207 1.8936 10.7179 O 0 0 0 0 0 0 -4.1961 0.6981 9.4048 N 0 0 0 0 0 0 -3.9818 0.1356 10.2174 H 0 0 0 0 0 0 -3.3570 1.0927 5.7649 C 0 0 0 0 0 0 -3.5676 1.7688 4.6879 N 0 0 0 0 0 0 -2.9153 1.4145 3.5552 N 0 0 0 0 0 0 -3.0484 2.0976 2.4066 C 0 0 0 0 0 0 -3.7424 3.1056 2.2805 O 0 0 0 0 0 0 -2.3045 1.6036 1.1638 C 0 0 2 0 0 0 -2.5083 0.5385 1.0464 H 0 0 0 0 0 0 -0.7825 1.8482 1.2938 C 0 0 0 0 0 0 0.0679 1.4315 0.0715 C 0 0 0 0 0 0 -0.0094 -0.0779 -0.2164 C 0 0 0 0 0 0 1.5310 1.8554 0.2705 C 0 0 0 0 0 0 -2.8386 3.3054 0.2442 H 0 0 0 0 0 0 -2.3661 2.1329 -0.8523 H 0 0 0 0 0 0 -1.6392 -0.3309 7.8592 H 0 0 0 0 0 0 -2.5427 -1.1543 9.1227 H 0 0 0 0 0 0 -2.9551 -1.4412 7.4379 H 0 0 0 0 0 0 -2.6543 0.2605 5.7367 H 0 0 0 0 0 0 -2.3182 0.6032 3.6285 H 0 0 0 0 0 0 -0.4049 1.3225 2.1734 H 0 0 0 0 0 0 -0.6080 2.9069 1.5010 H 0 0 0 0 0 0 -0.2851 1.9612 -0.8139 H 0 0 0 0 0 0 -1.0144 -0.4055 -0.4803 H 0 0 0 0 0 0 0.6359 -0.3466 -1.0550 H 0 0 0 0 0 0 0.3222 -0.6670 0.6403 H 0 0 0 0 0 0 2.1389 1.6057 -0.6009 H 0 0 0 0 0 0 1.6221 2.9317 0.4246 H 0 0 0 0 0 0 1.9817 1.3607 1.1324 H 0 0 0 0 0 0 -2.8648 2.3219 0.0017 N 0 3 0 0 0 0 -3.8439 2.0854 -0.0753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 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 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 39 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 22 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC01779051 > 17_S_39_15_19_18 > -11.7172 > 5.45433e-05 > 1 > 17_S_39_15_19_18 > 17_S_39_15_19_18 > ZINC01779051-421 $$$$ ZINC01795304 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.5140 -0.0170 1.0045 C 0 0 0 0 0 0 2.0721 0.3133 0.8355 C 0 0 0 0 0 0 1.3523 1.4739 0.8734 C 0 0 0 0 0 0 -0.0029 1.1084 0.6423 C 0 0 0 0 0 0 -0.0167 -0.2496 0.4791 C 0 0 0 0 0 0 1.2499 -0.7410 0.5919 O 0 0 0 0 0 0 -1.1178 -1.2400 0.1997 C 0 0 1 0 0 0 -2.0523 -0.7028 0.3610 H 0 0 0 0 0 0 -1.1927 -1.7764 -1.2671 C 0 0 2 0 0 0 -1.5496 -0.9386 -1.8672 H 0 0 0 0 0 0 -2.2489 -2.8917 -1.4145 C 0 0 0 0 0 0 -2.9457 -3.0769 -2.5487 C 0 0 0 0 0 0 -2.4627 -3.6971 -0.2961 N 0 0 0 0 0 0 -1.8414 -3.4928 0.9279 C 0 0 0 0 0 0 -1.1845 -2.3548 1.1292 N 0 0 0 0 0 0 -0.7917 -2.3168 2.4264 N 0 0 0 0 0 0 -1.1921 -3.5082 2.8707 C 0 0 0 0 0 0 -1.8842 -4.2879 1.9841 N 0 0 0 0 0 0 -0.8663 -3.9590 4.2524 C 0 0 0 0 0 0 0.4766 -4.6993 4.3100 C 0 0 0 0 0 0 0.8265 -5.1654 5.7271 C 0 0 0 0 0 0 2.0671 -5.8377 5.7040 O 0 0 0 0 0 0 0.1833 -2.1681 -1.8471 C 0 0 0 0 0 0 0.7524 -3.1935 -1.4930 O 0 0 0 0 0 0 0.7302 -1.3874 -2.7745 N 0 0 0 0 0 0 3.8711 -0.6193 0.1691 H 0 0 0 0 0 0 4.1203 0.8868 1.0573 H 0 0 0 0 0 0 3.6707 -0.5868 1.9205 H 0 0 0 0 0 0 1.7509 2.4617 1.0526 H 0 0 0 0 0 0 -0.8644 1.7586 0.6066 H 0 0 0 0 0 0 -2.7808 -2.4529 -3.4155 H 0 0 0 0 0 0 -3.6863 -3.8586 -2.6394 H 0 0 0 0 0 0 -3.0168 -4.5363 -0.3661 H 0 0 0 0 0 0 -0.8462 -3.0907 4.9118 H 0 0 0 0 0 0 -1.6684 -4.6058 4.6087 H 0 0 0 0 0 0 0.4432 -5.5576 3.6371 H 0 0 0 0 0 0 1.2641 -4.0449 3.9327 H 0 0 0 0 0 0 0.8895 -4.3145 6.4072 H 0 0 0 0 0 0 0.0584 -5.8385 6.1113 H 0 0 0 0 0 0 2.2832 -6.1253 6.5788 H 0 0 0 0 0 0 0.2956 -0.5261 -3.0574 H 0 0 0 0 0 0 1.6331 -1.6642 -3.1253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 2 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 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 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 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01795304 > 7_R_15_5_9_8 > 9_R_23_11_7_10 > -13.2111 > 6.5948e-05 > 1 > 7_R_15_5_9_8 > 9_R_23_11_7_10 > 7_R_15_5_9_8 > 9_R_23_11_7_10 > ZINC01795304-422 $$$$ ZINC01795306 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.9068 4.8947 -9.7006 C 0 0 0 0 0 0 0.2851 5.0834 -8.9528 O 0 0 0 0 0 0 0.6710 4.0866 -8.0835 C 0 0 0 0 0 0 1.8548 4.3015 -7.3512 C 0 0 0 0 0 0 2.3260 3.3379 -6.4391 C 0 0 0 0 0 0 1.6147 2.1363 -6.2423 C 0 0 0 0 0 0 0.4294 1.9125 -6.9761 C 0 0 0 0 0 0 -0.0410 2.8774 -7.8878 C 0 0 0 0 0 0 2.1361 1.0908 -5.2558 C 0 0 2 0 0 0 2.9835 1.5424 -4.7366 H 0 0 0 0 0 0 2.5886 -0.2252 -5.9700 C 0 0 2 0 0 0 2.8197 0.0477 -7.0016 H 0 0 0 0 0 0 1.4900 -1.3124 -6.0514 C 0 0 0 0 0 0 1.4644 -2.2279 -7.0350 C 0 0 0 0 0 0 0.4937 -1.2806 -5.0792 N 0 0 0 0 0 0 0.3634 -0.2677 -4.1437 C 0 0 0 0 0 0 1.1492 0.7994 -4.2332 N 0 0 0 0 0 0 0.8411 1.6415 -3.2195 N 0 0 0 0 0 0 -0.1432 0.9853 -2.6041 C 0 0 0 0 0 0 -0.4869 -0.2300 -3.1329 N 0 0 0 0 0 0 -0.7713 1.5294 -1.3679 C 0 0 0 0 0 0 -0.0485 1.0482 -0.1028 C 0 0 0 0 0 0 -0.6724 1.6083 1.1794 C 0 0 0 0 0 0 0.0354 1.1064 2.2923 O 0 0 0 0 0 0 3.9545 -0.6890 -5.4234 C 0 0 0 0 0 0 4.9468 0.0217 -5.5253 O 0 0 0 0 0 0 4.0384 -1.8781 -4.8359 N 0 0 0 0 0 0 -1.7743 4.7895 -9.0478 H 0 0 0 0 0 0 -1.0751 5.7653 -10.3344 H 0 0 0 0 0 0 -0.8348 4.0223 -10.3514 H 0 0 0 0 0 0 2.4077 5.2186 -7.4924 H 0 0 0 0 0 0 3.2382 3.5282 -5.8918 H 0 0 0 0 0 0 -0.1269 0.9963 -6.8430 H 0 0 0 0 0 0 -0.9518 2.6648 -8.4253 H 0 0 0 0 0 0 2.2277 -2.2419 -7.8015 H 0 0 0 0 0 0 0.6860 -2.9745 -7.1037 H 0 0 0 0 0 0 -0.2090 -2.0033 -5.0318 H 0 0 0 0 0 0 -1.8182 1.2260 -1.3429 H 0 0 0 0 0 0 -0.7617 2.6190 -1.4165 H 0 0 0 0 0 0 -0.0643 -0.0423 -0.0734 H 0 0 0 0 0 0 1.0018 1.3392 -0.1559 H 0 0 0 0 0 0 -0.6299 2.6986 1.1841 H 0 0 0 0 0 0 -1.7214 1.3183 1.2574 H 0 0 0 0 0 0 -0.3335 1.4672 3.0855 H 0 0 0 0 0 0 3.2150 -2.4548 -4.7575 H 0 0 0 0 0 0 4.9329 -2.1714 -4.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01795306 > 9_S_17_6_11_10 > 11_R_25_13_9_12 > -8.39887 > 5.23026e-05 > 1 > 9_S_17_6_11_10 > 11_R_25_13_9_12 > 9_S_17_6_11_10 > 11_R_25_13_9_12 > ZINC01795306-423 $$$$ ZINC01795345 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.3204 -2.0813 -2.2346 C 0 0 0 0 0 0 1.8481 -1.4103 -1.1966 C 0 0 0 0 0 0 2.4269 0.0169 -1.3504 C 0 0 1 0 0 0 1.7962 0.5200 -2.0861 H 0 0 0 0 0 0 2.3607 0.8798 -0.0473 C 0 0 2 0 0 0 3.2120 1.5623 -0.0103 H 0 0 0 0 0 0 2.4728 0.0361 1.1273 N 0 0 0 0 0 0 2.2226 -1.2651 1.2198 C 0 0 0 0 0 0 2.3537 -1.7556 2.4397 N 0 0 0 0 0 0 2.7106 -0.6096 3.0984 C 0 0 0 0 0 0 2.8077 0.4939 2.3560 N 0 0 0 0 0 0 3.0469 -0.5894 4.5494 C 0 0 0 0 0 0 4.5292 -0.9009 4.7946 C 0 0 0 0 0 0 4.8973 -0.8732 6.2815 C 0 0 0 0 0 0 6.2663 -1.1852 6.4222 O 0 0 0 0 0 0 1.8568 -1.9634 0.0811 N 0 0 0 0 0 0 1.1005 1.7427 0.0156 C 0 0 0 0 0 0 -0.1845 1.1402 0.1082 C 0 0 0 0 0 0 -1.3550 1.9304 0.1619 C 0 0 0 0 0 0 -1.2051 3.3247 0.1187 C 0 0 0 0 0 0 0.0373 3.9161 0.0262 C 0 0 0 0 0 0 1.2149 3.1544 -0.0288 C 0 0 0 0 0 0 -0.1027 5.2656 0.0002 O 0 0 0 0 0 0 -1.4833 5.5097 0.0803 C 0 0 0 0 0 0 -2.1647 4.2835 0.1539 O 0 0 0 0 0 0 3.8309 0.1081 -1.9827 C 0 0 0 0 0 0 4.2834 1.1833 -2.3560 O 0 0 0 0 0 0 4.5464 -1.0038 -2.1161 N 0 0 0 0 0 0 1.2960 -1.6452 -3.2243 H 0 0 0 0 0 0 0.8975 -3.0697 -2.1234 H 0 0 0 0 0 0 2.7949 0.3903 4.9572 H 0 0 0 0 0 0 2.4183 -1.3151 5.0659 H 0 0 0 0 0 0 4.7639 -1.8808 4.3762 H 0 0 0 0 0 0 5.1430 -0.1800 4.2523 H 0 0 0 0 0 0 4.7043 0.1126 6.7078 H 0 0 0 0 0 0 4.3022 -1.5970 6.8405 H 0 0 0 0 0 0 6.5023 -1.1492 7.3378 H 0 0 0 0 0 0 1.5615 -2.9158 0.2367 H 0 0 0 0 0 0 -0.2768 0.0644 0.1387 H 0 0 0 0 0 0 -2.3340 1.4808 0.2334 H 0 0 0 0 0 0 2.1763 3.6416 -0.1027 H 0 0 0 0 0 0 -1.8092 6.0570 -0.8049 H 0 0 0 0 0 0 -1.6982 6.1018 0.9706 H 0 0 0 0 0 0 4.1637 -1.8835 -1.8056 H 0 0 0 0 0 0 5.4644 -0.9348 -2.5254 H 0 0 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01795345 > 3_R_26_2_5_4 > 5_S_7_17_3_6 > 0.926609 > 4.47299e-05 > 1 > 3_R_26_2_5_4 > 5_S_7_17_3_6 > 3_R_26_2_5_4 > 5_S_7_17_3_6 > ZINC01795345-424 $$$$ ZINC01795349 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.1492 5.1600 -2.1919 C 0 0 0 0 0 0 -0.7093 4.5159 -1.1537 C 0 0 0 0 0 0 -1.3124 3.0978 -1.2955 C 0 0 1 0 0 0 -0.6825 2.5741 -2.0174 H 0 0 0 0 0 0 -1.2728 2.2518 0.0194 C 0 0 2 0 0 0 -2.1346 1.5832 0.0603 H 0 0 0 0 0 0 -1.3825 3.1129 1.1825 N 0 0 0 0 0 0 -1.1175 4.4123 1.2590 C 0 0 0 0 0 0 -1.2435 4.9194 2.4726 N 0 0 0 0 0 0 -1.6243 3.7882 3.1434 C 0 0 0 0 0 0 -1.7164 2.6731 2.4181 N 0 0 0 0 0 0 -1.8483 3.7652 4.6159 C 0 0 0 0 0 0 -0.5465 3.5014 5.3842 C 0 0 0 0 0 0 -0.7577 3.4569 6.9010 C 0 0 0 0 0 0 0.4848 3.2369 7.5326 O 0 0 0 0 0 0 -0.7326 5.0901 0.1143 N 0 0 0 0 0 0 -0.0280 1.3669 0.0964 C 0 0 0 0 0 0 1.2498 1.9290 0.3178 C 0 0 0 0 0 0 2.3903 1.1051 0.3811 C 0 0 0 0 0 0 2.2619 -0.2879 0.2167 C 0 0 0 0 0 0 0.9942 -0.8533 -0.0122 C 0 0 0 0 0 0 -0.1465 -0.0296 -0.0729 C 0 0 0 0 0 0 3.3587 -1.0953 0.2757 O 0 0 0 0 0 0 -2.7105 3.0222 -1.9437 C 0 0 0 0 0 0 -3.1977 1.9458 -2.2666 O 0 0 0 0 0 0 -3.3828 4.1501 -2.1488 N 0 0 0 0 0 0 -0.1134 4.7072 -3.1737 H 0 0 0 0 0 0 0.2903 6.1419 -2.0881 H 0 0 0 0 0 0 -2.2801 4.7187 4.9209 H 0 0 0 0 0 0 -2.5862 2.9969 4.8497 H 0 0 0 0 0 0 -0.1144 2.5577 5.0472 H 0 0 0 0 0 0 0.1796 4.2772 5.1366 H 0 0 0 0 0 0 -1.1839 4.3951 7.2597 H 0 0 0 0 0 0 -1.4484 2.6561 7.1701 H 0 0 0 0 0 0 0.3541 3.1803 8.4680 H 0 0 0 0 0 0 -0.4177 6.0375 0.2615 H 0 0 0 0 0 0 1.3611 2.9960 0.4423 H 0 0 0 0 0 0 3.3566 1.5540 0.5556 H 0 0 0 0 0 0 0.8956 -1.9213 -0.1406 H 0 0 0 0 0 0 -1.1136 -0.4777 -0.2511 H 0 0 0 0 0 0 4.1583 -0.6313 0.4667 H 0 0 0 0 0 0 -2.9706 5.0308 -1.8818 H 0 0 0 0 0 0 -4.2947 4.0923 -2.5730 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01795349 > 3_R_24_2_5_4 > 5_S_7_17_3_6 > -14.3727 > 8.27194e-05 > 1 > 3_R_24_2_5_4 > 5_S_7_17_3_6 > 3_R_24_2_5_4 > 5_S_7_17_3_6 > ZINC01795349-425 $$$$ ZINC01812466 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.7559 3.2965 -3.4431 C 0 0 0 0 0 0 1.3894 2.1221 -2.7350 O 0 0 0 0 0 0 2.3370 1.1328 -2.5680 C 0 0 0 0 0 0 3.7211 1.3662 -2.7662 C 0 0 0 0 0 0 4.6641 0.3468 -2.5392 C 0 0 0 0 0 0 4.2543 -0.9339 -2.1140 C 0 0 0 0 0 0 2.8803 -1.1768 -1.9243 C 0 0 0 0 0 0 1.9297 -0.1597 -2.1456 C 0 0 0 0 0 0 0.1968 -0.5688 -1.8416 S 0 0 0 0 0 0 0.0521 -2.0314 -1.8231 O 0 0 0 0 0 0 -0.6854 0.2498 -2.6873 O 0 0 0 0 0 0 -0.0383 -0.0573 -0.2179 N 0 0 2 0 0 0 -0.0147 1.3741 0.0846 C 0 0 0 0 0 0 -0.5261 1.6417 1.5077 C 0 0 0 0 0 0 -0.5299 3.1382 1.8484 C 0 0 0 0 0 0 -0.9951 3.3271 3.1694 O 0 0 0 0 0 0 5.2171 -2.0091 -1.8285 C 0 0 0 0 0 0 6.5576 -1.8961 -1.7986 C 0 0 0 0 0 0 7.5226 -3.0645 -1.4979 C 0 0 0 0 0 0 7.0773 -3.9683 -0.7584 O 0 0 0 0 0 0 2.4510 3.9077 -2.8665 H 0 0 0 0 0 0 2.1976 3.0600 -4.4123 H 0 0 0 0 0 0 0.8643 3.8962 -3.6256 H 0 0 0 0 0 0 4.0963 2.3278 -3.0784 H 0 0 0 0 0 0 5.7112 0.5598 -2.6940 H 0 0 0 0 0 0 2.5500 -2.1512 -1.5952 H 0 0 0 0 0 0 0.5103 -0.6368 0.4151 H 0 0 0 0 0 0 1.0024 1.7495 -0.0327 H 0 0 0 0 0 0 -0.6358 1.8998 -0.6429 H 0 0 0 0 0 0 -1.5367 1.2437 1.6124 H 0 0 0 0 0 0 0.0936 1.1076 2.2292 H 0 0 0 0 0 0 0.4754 3.5522 1.7576 H 0 0 0 0 0 0 -1.1727 3.6846 1.1564 H 0 0 0 0 0 0 -0.9866 4.2511 3.3712 H 0 0 0 0 0 0 4.8094 -2.9905 -1.6246 H 0 0 0 0 0 0 7.0389 -0.9530 -1.9883 H 0 0 0 0 0 0 8.6415 -2.9883 -2.0463 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 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 17 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 13 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 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC01812466 > -6.01354 > 7.40039e-05 > 1 > 12_S_9_13_27 > 12_S_9_13_27 > ZINC01812466-426 $$$$ ZINC01816335 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.3234 2.3527 -0.9897 C 0 0 0 0 0 0 2.2244 1.1704 -1.3021 C 0 0 0 0 0 0 3.5899 1.4185 -1.5612 C 0 0 0 0 0 0 4.4611 0.3640 -1.8940 C 0 0 0 0 0 0 3.9901 -0.9645 -1.9557 C 0 0 0 0 0 0 2.6353 -1.2187 -1.6694 C 0 0 0 0 0 0 1.7495 -0.1683 -1.3550 C 0 0 0 0 0 0 0.0139 -0.6207 -1.1282 S 0 0 0 0 0 0 -0.6697 0.3767 -0.2927 O 0 0 0 0 0 0 -0.0794 -2.0511 -0.8023 O 0 0 0 0 0 0 -0.6106 -0.4343 -2.7171 N 0 0 2 0 0 0 -0.1577 -1.3630 -3.7569 C 0 0 0 0 0 0 -0.9091 -1.1273 -5.0746 C 0 0 0 0 0 0 -0.4300 -2.0714 -6.1863 C 0 0 0 0 0 0 -1.1390 -1.8004 -7.3786 O 0 0 0 0 0 0 4.8477 -2.0836 -2.3734 C 0 0 0 0 0 0 6.0728 -1.9919 -2.9206 C 0 0 0 0 0 0 6.9204 -3.2108 -3.3445 C 0 0 0 0 0 0 6.2860 -4.1782 -3.8182 O 0 0 0 0 0 0 1.0042 2.3204 0.0526 H 0 0 0 0 0 0 1.8394 3.2996 -1.1487 H 0 0 0 0 0 0 0.4390 2.3497 -1.6264 H 0 0 0 0 0 0 3.9821 2.4241 -1.5237 H 0 0 0 0 0 0 5.4975 0.5830 -2.1044 H 0 0 0 0 0 0 2.2584 -2.2295 -1.7275 H 0 0 0 0 0 0 -0.5756 0.5441 -2.9924 H 0 0 0 0 0 0 0.9150 -1.2389 -3.9115 H 0 0 0 0 0 0 -0.3131 -2.3870 -3.4121 H 0 0 0 0 0 0 -1.9795 -1.2664 -4.9154 H 0 0 0 0 0 0 -0.7733 -0.0945 -5.3979 H 0 0 0 0 0 0 0.6389 -1.9407 -6.3645 H 0 0 0 0 0 0 -0.5864 -3.1124 -5.8988 H 0 0 0 0 0 0 -0.8108 -2.3690 -8.0604 H 0 0 0 0 0 0 4.4568 -3.0817 -2.2264 H 0 0 0 0 0 0 6.5301 -1.0343 -3.0985 H 0 0 0 0 0 0 8.1490 -3.1045 -3.1517 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC01816335 > -16.518 > 7.12606e-05 > 1 > 11_S_8_12_26 > 11_S_8_12_26 > ZINC01816335-427 $$$$ ZINC01821695 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -7.9348 4.4140 -0.4253 C 0 0 0 0 0 0 -6.5825 3.8118 -0.0852 C 0 0 0 0 0 0 -5.4613 4.6671 -0.0263 C 0 0 0 0 0 0 -4.1779 4.1501 0.2312 C 0 0 0 0 0 0 -3.9922 2.7702 0.4588 C 0 0 0 0 0 0 -5.1134 1.9193 0.4340 C 0 0 0 0 0 0 -6.3992 2.4228 0.1515 C 0 0 0 0 0 0 -7.7333 1.2143 -0.0067 S 0 0 0 0 0 0 -7.3149 -0.0586 0.5986 O 0 0 0 0 0 0 -9.0197 1.8226 0.3621 O 0 0 0 0 0 0 -7.7756 0.9582 -1.7004 N 0 0 2 0 0 0 -6.6457 0.2691 -2.3222 C 0 0 0 0 0 0 -6.1893 1.0886 -3.5331 C 0 0 0 0 0 0 -6.0205 2.4377 -3.1355 O 0 0 0 0 0 0 -2.6593 2.1795 0.6456 C 0 0 0 0 0 0 -1.4801 2.7836 0.4156 C 0 0 0 0 0 0 -0.1102 2.1042 0.6254 C 0 0 0 0 0 0 -0.0522 0.8923 0.3247 O 0 0 0 0 0 0 -8.4067 3.8743 -1.2462 H 0 0 0 0 0 0 -8.5951 4.3794 0.4418 H 0 0 0 0 0 0 -7.8408 5.4562 -0.7304 H 0 0 0 0 0 0 -5.5708 5.7275 -0.2004 H 0 0 0 0 0 0 -3.3331 4.8228 0.2513 H 0 0 0 0 0 0 -4.9811 0.8589 0.5928 H 0 0 0 0 0 0 -7.8946 1.8646 -2.1560 H 0 0 0 0 0 0 -5.8284 0.1501 -1.6100 H 0 0 0 0 0 0 -6.9502 -0.7359 -2.6160 H 0 0 0 0 0 0 -5.2558 0.6963 -3.9406 H 0 0 0 0 0 0 -6.9343 1.0418 -4.3289 H 0 0 0 0 0 0 -5.2492 2.5014 -2.5838 H 0 0 0 0 0 0 -2.6200 1.1595 1.0044 H 0 0 0 0 0 0 -1.4364 3.7977 0.0584 H 0 0 0 0 0 0 0.7881 2.8365 1.0886 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC01821695 > -32.5332 > 0.000149486 > 1 > 11_S_8_12_25 > 11_S_8_12_25 > ZINC01821695-428 $$$$ ZINC01833369 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.9430 11.4063 -1.2745 C 0 0 0 0 0 0 4.6281 10.7546 -0.0627 C 0 0 0 0 0 0 4.2417 9.3002 0.1500 C 0 0 0 0 0 0 5.1625 8.3550 0.4105 C 0 0 0 0 0 0 2.8842 9.0465 0.0437 N 0 0 0 0 0 0 2.3341 7.7735 0.1679 N 0 0 0 0 0 0 1.0312 7.5517 -0.0305 C 0 0 0 0 0 0 0.2488 8.4555 -0.3289 O 0 0 0 0 0 0 0.6316 6.1186 0.1459 C 0 0 0 0 0 0 -0.6179 5.5635 0.0158 C 0 0 0 0 0 0 -0.4104 4.2185 0.3025 N 0 0 0 0 0 0 0.8933 3.9810 0.5860 N 0 0 0 0 0 0 1.5292 5.1019 0.4876 N 0 0 0 0 0 0 -1.3530 3.1584 0.3492 C 0 0 0 0 0 0 -1.0619 1.8011 -0.0022 C 0 0 0 0 0 0 -2.1240 1.0555 0.1462 N 0 0 0 0 0 0 -3.1183 1.9382 0.5960 O 0 0 0 0 0 0 -2.6112 3.2431 0.7110 N 0 0 0 0 0 0 0.1409 1.2486 -0.4692 N 0 0 0 0 0 0 -1.9495 6.1567 -0.3401 C 0 0 0 0 0 0 4.1295 10.8349 -2.1845 H 0 0 0 0 0 0 2.8642 11.4873 -1.1414 H 0 0 0 0 0 0 4.3249 12.4148 -1.4347 H 0 0 0 0 0 0 4.4025 11.3153 0.8456 H 0 0 0 0 0 0 5.7087 10.8205 -0.1987 H 0 0 0 0 0 0 6.2103 8.6096 0.4795 H 0 0 0 0 0 0 4.9063 7.3175 0.5605 H 0 0 0 0 0 0 2.2261 9.7852 -0.1838 H 0 0 0 0 0 0 2.9562 7.0181 0.4166 H 0 0 0 0 0 0 0.2002 0.2645 -0.6831 H 0 0 0 0 0 0 0.9743 1.8058 -0.5904 H 0 0 0 0 0 0 -2.5373 6.3530 0.5569 H 0 0 0 0 0 0 -1.8416 7.0973 -0.8795 H 0 0 0 0 0 0 -2.5241 5.4882 -0.9814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01833369 > 17.5617 > 0.000115569 > 1 > ZINC01833369-429 $$$$ ZINC01834824 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.6021 2.3484 -1.7657 C 0 0 0 0 0 0 -0.7545 2.5059 -0.3637 O 0 0 0 0 0 0 -1.7384 1.7847 0.2818 C 0 0 0 0 0 0 -2.6499 0.9374 -0.4011 C 0 0 0 0 0 0 -3.6231 0.2048 0.3063 C 0 0 0 0 0 0 -3.7404 0.3359 1.7044 C 0 0 0 0 0 0 -2.8678 1.2033 2.3812 C 0 0 0 0 0 0 -1.8504 1.8913 1.6913 C 0 0 0 0 0 0 -0.6450 2.8298 2.6580 S 0 0 0 0 0 0 0.7090 2.5788 2.1403 O 0 0 0 0 0 0 -1.1448 4.2020 2.8240 O 0 0 0 0 0 0 -0.6852 2.1128 4.2204 N 0 0 2 0 0 0 -0.2182 0.7394 4.3905 C 0 0 0 0 0 0 -0.7889 0.2020 5.7067 C 0 0 0 0 0 0 -2.1960 0.3661 5.6948 O 0 0 0 0 0 0 -4.6664 -0.4763 2.5016 C 0 0 0 0 0 0 -5.2750 -1.6067 2.1062 C 0 0 0 0 0 0 -6.2115 -2.4255 3.0168 C 0 0 0 0 0 0 -5.8296 -2.5559 4.2002 O 0 0 0 0 0 0 -0.3795 1.3137 -2.0295 H 0 0 0 0 0 0 0.2329 2.9612 -2.1052 H 0 0 0 0 0 0 -1.4922 2.6780 -2.3030 H 0 0 0 0 0 0 -2.6145 0.8102 -1.4713 H 0 0 0 0 0 0 -4.2857 -0.4582 -0.2309 H 0 0 0 0 0 0 -2.9593 1.3027 3.4492 H 0 0 0 0 0 0 -1.5916 2.2442 4.6740 H 0 0 0 0 0 0 -0.5444 0.1244 3.5509 H 0 0 0 0 0 0 0.8726 0.7255 4.3919 H 0 0 0 0 0 0 -0.5351 -0.8499 5.8469 H 0 0 0 0 0 0 -0.3727 0.7511 6.5529 H 0 0 0 0 0 0 -2.6048 -0.3887 5.2844 H 0 0 0 0 0 0 -4.8784 -0.1361 3.5066 H 0 0 0 0 0 0 -5.1200 -2.0058 1.1185 H 0 0 0 0 0 0 -7.2529 -2.8525 2.4783 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC01834824 > -22.8081 > 0.000113054 > 1 > 12_S_9_13_26 > 12_S_9_13_26 > ZINC01834824-430 $$$$ ZINC01838637 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.0722 -6.7684 1.7141 C 0 0 0 0 0 0 -1.0789 -5.3327 1.9988 N 0 0 0 0 0 0 -1.3348 -4.4113 0.9477 C 0 0 0 0 0 0 -1.3386 -3.0849 1.2250 C 0 0 0 0 0 0 -1.0697 -2.5749 2.5714 C 0 0 0 0 0 0 -1.0428 -1.3807 2.8534 O 0 0 0 0 0 0 -0.8461 -3.5422 3.4800 N 0 0 0 0 0 0 -0.6595 -3.2404 4.4210 H 0 0 0 0 0 0 -0.8367 -4.8835 3.2691 C 0 0 0 0 0 0 -0.6125 -5.6435 4.2091 O 0 0 0 0 0 0 -1.5979 -2.4072 0.0314 N 0 0 0 0 0 0 -1.7377 -3.4049 -0.8822 C 0 0 0 0 0 0 -1.5727 -4.6370 -0.4000 N 0 0 0 0 0 0 -1.9739 -3.1576 -2.2329 N 0 0 0 0 0 0 -3.0922 -2.4072 -2.8034 C 0 0 0 0 0 0 -2.6040 -1.3320 -3.7891 C 0 0 0 0 0 0 -1.7747 -1.9645 -4.9229 C 0 0 0 0 0 0 -0.6783 -2.8644 -4.3207 C 0 0 0 0 0 0 -1.2660 -3.8564 -3.3029 C 0 0 0 0 0 0 -1.1587 -0.8804 -5.8125 C 0 0 0 0 0 0 -0.3309 -0.0916 -5.3738 O 0 0 0 0 0 0 -1.5466 -0.8216 -7.0795 N 0 0 0 0 0 0 -1.6466 -0.9644 -0.1930 C 0 0 0 0 0 0 -0.3704 -0.4511 -0.8686 C 0 0 0 0 0 0 -0.5630 0.9113 -1.2081 O 0 0 0 0 0 0 0.4953 1.4277 -1.9979 C 0 0 0 0 0 0 -0.0870 -7.1903 1.9164 H 0 0 0 0 0 0 -1.7977 -7.2861 2.3429 H 0 0 0 0 0 0 -1.3204 -6.9895 0.6760 H 0 0 0 0 0 0 -3.7522 -3.1058 -3.3199 H 0 0 0 0 0 0 -3.7046 -1.9676 -2.0171 H 0 0 0 0 0 0 -2.0129 -0.5834 -3.2598 H 0 0 0 0 0 0 -3.4594 -0.7996 -4.2062 H 0 0 0 0 0 0 -2.4362 -2.5909 -5.5222 H 0 0 0 0 0 0 0.0836 -2.2558 -3.8308 H 0 0 0 0 0 0 -0.1657 -3.4104 -5.1134 H 0 0 0 0 0 0 -0.4624 -4.4590 -2.8761 H 0 0 0 0 0 0 -1.9444 -4.5562 -3.7928 H 0 0 0 0 0 0 -2.2260 -1.4677 -7.4446 H 0 0 0 0 0 0 -1.1357 -0.1049 -7.6565 H 0 0 0 0 0 0 -1.8137 -0.4360 0.7424 H 0 0 0 0 0 0 -2.5104 -0.7231 -0.8046 H 0 0 0 0 0 0 -0.1593 -1.0320 -1.7671 H 0 0 0 0 0 0 0.4861 -0.5582 -0.2013 H 0 0 0 0 0 0 0.5795 0.8930 -2.9451 H 0 0 0 0 0 0 0.3066 2.4772 -2.2235 H 0 0 0 0 0 0 1.4491 1.3618 -1.4730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 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 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01838637 > -64.8342 > 8.06935e-05 > 1 > ZINC01838637-431 $$$$ ZINC01849559 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.4531 -1.9762 4.2424 C 0 0 0 0 0 0 4.0903 -1.5685 4.7822 C 0 0 0 0 0 0 2.9026 -2.0592 4.3452 C 0 0 0 0 0 0 1.7143 -1.5084 4.8532 N 0 0 0 0 0 0 1.4399 -0.2944 5.6328 C 0 0 2 0 0 0 1.2493 -0.5069 6.6893 H 0 0 0 0 0 0 0.1512 -0.1702 4.8120 C 0 0 2 0 0 0 -0.7272 0.1277 5.3840 H 0 0 0 0 0 0 0.3757 -1.6904 4.5859 C 0 0 0 0 0 0 -0.2802 -2.6148 4.1592 O 0 0 0 0 0 0 0.4330 0.6141 3.5990 N 0 0 0 0 0 0 -0.1135 0.2925 2.4216 C 0 0 0 0 0 0 -1.2557 -0.1519 2.3142 O 0 0 0 0 0 0 0.8012 0.2854 1.1919 C 0 0 2 0 0 0 1.8443 0.3757 1.5021 H 0 0 0 0 0 0 0.4010 1.4119 0.2915 C 0 0 0 0 0 0 -0.8966 1.5356 -0.2712 C 0 0 0 0 0 0 -1.2264 2.5969 -1.1355 C 0 0 0 0 0 0 -0.2597 3.5612 -1.4663 C 0 0 0 0 0 0 1.0346 3.4580 -0.9297 C 0 0 0 0 0 0 1.3562 2.3944 -0.0651 C 0 0 0 0 0 0 -0.3288 -1.2804 0.6110 H 0 0 0 0 0 0 1.0157 -1.0463 -0.3865 H 0 0 0 0 0 0 2.8775 0.8177 5.4719 S 0 0 0 0 0 0 4.1566 -0.4377 5.8008 C 0 0 0 0 0 0 2.7075 -2.9058 3.0400 C 0 0 0 0 0 0 3.2745 -4.0076 2.9657 O 0 0 0 0 0 0 5.8970 -1.1569 3.6777 H 0 0 0 0 0 0 6.1205 -2.2260 5.0671 H 0 0 0 0 0 0 5.4117 -2.8481 3.5910 H 0 0 0 0 0 0 1.3789 0.9732 3.5972 H 0 0 0 0 0 0 -1.6696 0.8167 -0.0360 H 0 0 0 0 0 0 -2.2249 2.6738 -1.5431 H 0 0 0 0 0 0 -0.5108 4.3783 -2.1282 H 0 0 0 0 0 0 1.7819 4.1977 -1.1817 H 0 0 0 0 0 0 2.3622 2.3437 0.3291 H 0 0 0 0 0 0 5.1305 0.0510 5.7624 H 0 0 0 0 0 0 4.0387 -0.8468 6.8047 H 0 0 0 0 0 0 0.6410 -1.0142 0.5415 N 0 3 0 0 0 0 1.1838 -1.6658 1.1587 H 0 0 0 0 0 0 2.0516 -2.3256 2.1343 O 0 5 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 25 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 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 39 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC01849559 > 5_S_24_4_7_6 > 7_S_11_5_9_8 > 14_S_39_12_16_15 > -122.649 > 0.000163551 > 1 > 5_S_24_4_7_6 > 7_S_11_5_9_8 > 14_S_39_12_16_15 > 5_S_24_4_7_6 > 7_S_11_5_9_8 > 14_S_39_12_16_15 > ZINC01849559-432 $$$$ ZINC01850639 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 0.5458 0.8027 -0.0735 C 0 0 0 0 0 0 1.1946 0.8331 1.3163 C 0 0 0 0 0 0 0.4495 1.7494 2.2961 C 0 0 0 0 0 0 1.3305 1.6800 3.9298 S 0 0 1 0 0 0 2.1454 2.9699 4.0284 O 0 0 0 0 0 0 -0.1873 1.9044 4.9196 C 0 0 0 0 0 0 -0.9142 0.8130 5.2647 C 0 0 0 0 0 0 -0.5225 -0.6178 4.8981 C 0 0 0 0 0 0 -2.1220 0.9085 5.9758 N 0 0 0 0 0 0 -3.2813 1.5076 5.2907 C 0 0 0 0 0 0 -4.4474 0.5557 5.0382 C 0 0 0 0 0 0 -5.5930 0.5742 5.8546 C 0 0 0 0 0 0 -6.6378 -0.2393 5.6259 N 0 0 0 0 0 0 -6.5336 -1.0752 4.6023 C 0 0 0 0 0 0 -5.4992 -1.1874 3.7743 N 0 0 0 0 0 0 -4.4668 -0.3748 3.9934 C 0 0 0 0 0 0 -3.4489 -0.5149 3.1465 N 0 0 0 0 0 0 -7.7136 -1.9852 4.3497 C 0 0 0 0 0 0 -2.2052 0.3979 7.2253 C 0 0 0 0 0 0 -3.2100 0.4470 7.9342 O 0 0 0 0 0 0 -0.5079 3.3486 5.2833 C 0 0 0 0 0 0 0.2856 3.8295 6.5035 C 0 0 0 0 0 0 -0.1568 5.1247 6.8490 O 0 0 0 0 0 0 1.0990 0.1471 -0.7469 H 0 0 0 0 0 0 -0.4808 0.4378 -0.0253 H 0 0 0 0 0 0 0.5275 1.7965 -0.5225 H 0 0 0 0 0 0 1.2332 -0.1800 1.7182 H 0 0 0 0 0 0 2.2291 1.1681 1.2254 H 0 0 0 0 0 0 0.4512 2.7803 1.9408 H 0 0 0 0 0 0 -0.5903 1.4403 2.4038 H 0 0 0 0 0 0 0.4133 -0.8913 5.3875 H 0 0 0 0 0 0 -1.2774 -1.3483 5.1947 H 0 0 0 0 0 0 -0.3847 -0.7214 3.8216 H 0 0 0 0 0 0 -3.6396 2.3452 5.8920 H 0 0 0 0 0 0 -2.9872 1.9401 4.3332 H 0 0 0 0 0 0 -5.6787 1.2552 6.6886 H 0 0 0 0 0 0 -2.5346 -0.2341 3.4542 H 0 0 0 0 0 0 -3.4954 -1.3337 2.5605 H 0 0 0 0 0 0 -8.4956 -1.4409 3.8214 H 0 0 0 0 0 0 -7.4230 -2.8456 3.7469 H 0 0 0 0 0 0 -8.1222 -2.3507 5.2917 H 0 0 0 0 0 0 -1.2539 -0.0599 7.5407 H 0 0 0 0 0 0 -0.2717 3.9826 4.4276 H 0 0 0 0 0 0 -1.5704 3.4882 5.4654 H 0 0 0 0 0 0 0.1377 3.1615 7.3532 H 0 0 0 0 0 0 1.3548 3.8540 6.2869 H 0 0 0 0 0 0 0.4360 5.4905 7.4897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 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 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC01850639 > 4_R_5_6_3 > -91.1069 > 9.81156e-05 > 1 > 4_R_5_6_3 > 4_R_5_6_3 > ZINC01850639-433 $$$$ ZINC01856860 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.4895 7.5749 5.5550 C 0 0 0 0 0 0 -2.8526 7.3059 4.2011 C 0 0 0 0 0 0 -3.2754 7.9341 3.0880 C 0 0 0 0 0 0 -2.6729 7.6877 1.7604 C 0 0 0 0 0 0 -3.0425 8.2808 0.7517 O 0 0 0 0 0 0 -1.6663 6.7625 1.7197 O 0 0 0 0 0 0 -1.1954 6.0943 2.8310 C 0 0 0 0 0 0 -1.7511 6.3331 4.1105 C 0 0 0 0 0 0 -1.2413 5.6480 5.2351 C 0 0 0 0 0 0 -0.1862 4.7300 5.0907 C 0 0 0 0 0 0 0.3654 4.4882 3.8197 C 0 0 0 0 0 0 -0.1345 5.1654 2.6832 C 0 0 0 0 0 0 0.4803 4.8842 1.3152 C 0 0 0 0 0 0 0.9060 3.0227 -0.2966 C 0 0 1 0 0 0 0.8356 3.8144 -1.0439 H 0 0 0 0 0 0 2.3579 2.5197 -0.1406 C 0 0 0 0 0 0 2.4211 1.5269 0.8669 O 0 0 0 0 0 0 -0.1279 1.9488 -0.6480 C 0 0 0 0 0 0 -1.3132 2.2410 -0.3638 O 0 0 0 0 0 0 1.3754 3.5796 3.6787 O 0 0 0 0 0 0 -2.7513 7.9622 6.2579 H 0 0 0 0 0 0 -4.2914 8.3102 5.4784 H 0 0 0 0 0 0 -3.9179 6.6601 5.9661 H 0 0 0 0 0 0 -4.0824 8.6505 3.1307 H 0 0 0 0 0 0 -1.6523 5.8153 6.2197 H 0 0 0 0 0 0 0.1847 4.2135 5.9649 H 0 0 0 0 0 0 1.5248 5.1964 1.3310 H 0 0 0 0 0 0 -0.0114 5.4445 0.5203 H 0 0 0 0 0 0 3.0281 3.3394 0.1195 H 0 0 0 0 0 0 2.7198 2.1020 -1.0825 H 0 0 0 0 0 0 1.9570 0.7701 0.4999 H 0 0 0 0 0 0 1.6768 3.1923 4.4924 H 0 0 0 0 0 0 0.4060 3.4529 1.0029 N 0 3 0 0 0 0 -0.5564 3.1185 0.8632 H 0 0 0 0 0 0 0.8558 2.8733 1.7009 H 0 0 0 0 0 0 0.2786 0.8387 -1.0353 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 36 -1 M END > ZINC01856860 > 14_S_33_18_16_15 > -110.744 > 7.08174e-05 > 1 > 14_S_33_18_16_15 > 14_S_33_18_16_15 > ZINC01856860-434 $$$$ ZINC01862480 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.9288 2.3075 2.6514 C 0 0 0 0 0 0 -3.7560 1.9908 1.7241 C 0 0 0 0 0 0 -3.7760 0.9271 1.1020 O 0 0 0 0 0 0 -2.7582 2.9073 1.6437 N 0 0 0 0 0 0 -1.5671 2.7347 0.7925 C 0 0 1 0 0 0 -0.9450 3.6248 0.9108 H 0 0 0 0 0 0 -0.6786 1.5421 1.1660 C 0 0 0 0 0 0 0.1636 1.2966 -0.0871 C 0 0 0 0 0 0 -0.7088 1.7209 -1.2845 C 0 0 2 0 0 0 -0.1009 2.3233 -1.9616 H 0 0 0 0 0 0 -1.8435 2.6014 -0.7161 C 0 0 0 0 0 0 -1.2055 0.5711 -2.0319 N 0 0 0 0 0 0 -2.0350 -0.4290 -1.5648 C 0 0 0 0 0 0 -2.3311 -1.3689 -2.4262 N 0 0 0 0 0 0 -1.6548 -0.9731 -3.5711 C 0 0 0 0 0 0 -0.9400 0.2342 -3.3487 C 0 0 0 0 0 0 -0.1637 0.8893 -4.2614 N 0 0 0 0 0 0 -0.1507 0.2561 -5.4375 C 0 0 0 0 0 0 -0.7728 -0.8768 -5.7848 N 0 0 0 0 0 0 -1.5337 -1.5150 -4.8718 C 0 0 0 0 0 0 -2.1443 -2.6436 -5.2415 N 0 0 0 0 0 0 -2.7887 4.0519 2.3605 O 0 5 0 0 0 0 -5.3966 3.2409 2.3395 H 0 0 0 0 0 0 -5.6731 1.5138 2.6396 H 0 0 0 0 0 0 -4.5622 2.4392 3.6691 H 0 0 0 0 0 0 -1.2687 0.6564 1.3913 H 0 0 0 0 0 0 -0.0741 1.7589 2.0469 H 0 0 0 0 0 0 0.5231 0.2693 -0.1520 H 0 0 0 0 0 0 1.0437 1.9397 -0.0444 H 0 0 0 0 0 0 -1.8566 3.5894 -1.1768 H 0 0 0 0 0 0 -2.8225 2.1693 -0.9154 H 0 0 0 0 0 0 -2.4092 -0.4360 -0.5508 H 0 0 0 0 0 0 0.4419 0.7237 -6.2113 H 0 0 0 0 0 0 -2.7238 -3.1078 -4.5572 H 0 0 0 0 0 0 -2.0419 -2.9828 -6.1825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 22 -1 M END > ZINC01862480 > 5_S_4_11_7_6 > 9_R_12_11_8_10 > -4.31757 > 7.08339e-05 > 1 > 5_S_4_11_7_6 > 9_R_12_11_8_10 > 5_S_4_11_7_6 > 9_R_12_11_8_10 > ZINC01862480-435 $$$$ ZINC01863306 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.6384 4.3302 -5.1113 C 0 0 0 0 0 0 0.9334 4.4768 -3.7581 C 0 0 0 0 0 0 1.6312 3.6838 -2.6442 C 0 0 0 0 0 0 0.9147 3.8352 -1.2813 C 0 0 0 0 0 0 1.5282 3.0645 -0.0685 C 0 0 1 0 0 0 1.5220 1.5507 -0.3545 C 0 0 0 0 0 0 2.5149 0.7801 -0.2757 N 0 0 0 0 0 0 3.7628 1.3890 0.0836 C 0 0 0 0 0 0 4.0293 2.6129 0.2865 N 0 0 0 0 0 0 3.0032 3.5464 0.1560 C 0 0 0 0 0 0 3.2119 4.7570 0.2423 O 0 0 0 0 0 0 4.8203 0.5401 0.2245 O 0 0 0 0 0 0 0.3060 1.0299 -0.7131 O 0 0 0 0 0 0 0.6568 3.3836 1.1984 C 0 0 0 0 0 0 1.1700 2.8944 2.5012 N 0 0 0 0 0 0 1.9864 3.8498 3.2713 C 0 0 0 0 0 0 1.3034 4.3165 4.5723 C 0 0 0 0 0 0 1.4812 3.3458 5.7508 C 0 0 0 0 0 0 0.8368 1.9675 5.5378 C 0 0 0 0 0 0 1.4038 1.2103 4.3246 C 0 0 0 0 0 0 0.7996 1.6893 3.0009 C 0 0 0 0 0 0 0.0035 0.9476 2.4287 O 0 0 0 0 0 0 2.6659 4.6921 -5.0634 H 0 0 0 0 0 0 1.6642 3.2883 -5.4322 H 0 0 0 0 0 0 1.1216 4.9014 -5.8830 H 0 0 0 0 0 0 -0.1005 4.1421 -3.8544 H 0 0 0 0 0 0 0.8916 5.5328 -3.4877 H 0 0 0 0 0 0 2.6658 4.0200 -2.5682 H 0 0 0 0 0 0 1.6701 2.6322 -2.9320 H 0 0 0 0 0 0 -0.1265 3.5334 -1.4045 H 0 0 0 0 0 0 0.8689 4.8981 -1.0403 H 0 0 0 0 0 0 5.5343 1.1204 0.4287 H 0 0 0 0 0 0 0.4486 0.0967 -0.6815 H 0 0 0 0 0 0 0.5108 4.4617 1.2696 H 0 0 0 0 0 0 -0.3554 3.0047 1.0421 H 0 0 0 0 0 0 2.9703 3.4253 3.4759 H 0 0 0 0 0 0 2.1862 4.7381 2.6726 H 0 0 0 0 0 0 0.2451 4.5163 4.3960 H 0 0 0 0 0 0 1.7384 5.2740 4.8627 H 0 0 0 0 0 0 1.0514 3.7977 6.6460 H 0 0 0 0 0 0 2.5440 3.2224 5.9640 H 0 0 0 0 0 0 -0.2454 2.0731 5.4403 H 0 0 0 0 0 0 0.9946 1.3648 6.4328 H 0 0 0 0 0 0 1.1626 0.1514 4.4269 H 0 0 0 0 0 0 2.4917 1.2626 4.2894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 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 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 M END > ZINC01863306 > 5_R_10_6_14_4 > -24.0405 > 7.22525e-05 > 1 > 5_R_10_6_14_4 > 5_R_10_6_14_4 > ZINC01863306-436 $$$$ ZINC01864227 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.1608 3.3042 -5.0440 C 0 0 0 0 0 0 3.3207 3.5965 -4.0890 C 0 0 0 0 0 0 3.7613 4.8922 -4.3050 O 0 0 0 0 0 0 3.2663 5.6506 -3.2239 C 0 0 0 0 0 0 3.2840 4.6224 -2.0883 C 0 0 2 0 0 0 4.3257 4.4620 -1.8033 H 0 0 0 0 0 0 2.8525 3.4735 -2.7896 O 0 0 0 0 0 0 2.4519 4.9563 -0.8070 C 0 0 1 0 0 0 0.9627 5.1227 -1.1025 C 0 0 0 0 0 0 0.4848 6.1451 -1.5935 O 0 0 0 0 0 0 0.2964 4.0425 -0.7084 O 0 0 0 0 0 0 1.0911 3.0794 -0.0214 C 0 0 2 0 0 0 0.5953 2.8081 0.9126 H 0 0 0 0 0 0 2.4187 3.8442 0.2913 C 0 0 2 0 0 0 2.2856 4.3977 1.7182 C 0 0 0 0 0 0 2.9574 3.9433 2.6978 N 0 0 0 0 0 0 2.5740 4.6705 3.8657 O 0 0 0 0 0 0 3.5646 2.9997 0.2291 O 0 0 0 0 0 0 1.1691 1.8034 -0.8930 C 0 0 0 0 0 0 0.0468 0.9825 -0.6218 O 0 0 0 0 0 0 2.9470 6.2092 -0.3451 O 0 0 0 0 0 0 4.5039 2.6442 -4.2765 C 0 0 0 0 0 0 2.4936 3.4106 -6.0767 H 0 0 0 0 0 0 1.7974 2.2882 -4.8898 H 0 0 0 0 0 0 1.3426 4.0017 -4.8641 H 0 0 0 0 0 0 2.2608 5.9918 -3.4693 H 0 0 0 0 0 0 3.8906 6.5212 -3.0222 H 0 0 0 0 0 0 1.5620 5.2117 1.8298 H 0 0 0 0 0 0 3.1332 4.3003 4.5357 H 0 0 0 0 0 0 3.9417 3.0454 1.1019 H 0 0 0 0 0 0 2.0603 1.2177 -0.6673 H 0 0 0 0 0 0 1.1868 2.0284 -1.9572 H 0 0 0 0 0 0 0.0749 0.2295 -1.1934 H 0 0 0 0 0 0 2.4950 6.8729 -0.8525 H 0 0 0 0 0 0 5.3001 2.8950 -3.5755 H 0 0 0 0 0 0 4.1881 1.6164 -4.0977 H 0 0 0 0 0 0 4.8911 2.7273 -5.2922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01864227 > 5_S_7_8_4_6 > 8_S_21_9_14_5 > 12_S_11_14_19_13 > 14_R_18_8_12_15 > 58.8763 > 4.96609e-05 > 1 > 5_S_7_8_4_6 > 8_S_21_9_14_5 > 12_S_11_14_19_13 > 14_R_18_8_12_15 > 5_S_7_8_4_6 > 8_S_21_9_14_5 > 12_S_11_14_19_13 > 14_R_18_8_12_15 > ZINC01864227-437 $$$$ ZINC01870088 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 3.1715 -4.3095 -3.0865 C 0 0 0 0 0 0 3.2069 -2.8228 -3.4002 C 0 0 0 0 0 0 3.6391 -2.4003 -4.4706 O 0 0 0 0 0 0 2.7315 -2.0770 -2.4007 O 0 0 0 0 0 0 2.6887 -0.6670 -2.5541 C 0 0 0 0 0 0 2.1116 -0.0435 -1.2746 C 0 0 1 0 0 0 2.6580 -0.4433 -0.4186 H 0 0 0 0 0 0 2.1623 1.5010 -1.2579 C 0 0 1 0 0 0 1.6448 1.8637 -2.1481 H 0 0 0 0 0 0 1.4266 2.0597 -0.0086 C 0 0 1 0 0 0 -0.0082 1.4614 -0.0042 C 0 0 1 0 0 0 -0.5320 1.7990 -0.9018 H 0 0 0 0 0 0 0.0539 -0.0825 -0.0746 C 0 0 1 0 0 0 -0.9520 -0.4971 -0.1593 H 0 0 0 0 0 0 0.7428 -0.4427 -1.2283 O 0 0 0 0 0 0 0.6550 -0.5782 1.0735 O 0 0 0 0 0 0 0.5954 -1.9918 1.1894 C 0 0 0 0 0 0 -0.7405 1.8722 1.1532 O 0 0 0 0 0 0 -2.1525 1.8410 1.0070 C 0 0 0 0 0 0 2.1787 1.6939 1.2101 C 0 0 0 0 0 0 2.7819 1.4253 2.1659 N 0 0 0 0 0 0 1.2936 3.5961 -0.1566 C 0 0 0 0 0 0 0.8089 4.0817 -1.1749 O 0 0 0 0 0 0 1.7016 4.4165 0.8153 N 0 0 0 0 0 0 3.5254 1.9396 -1.2543 O 0 0 0 0 0 0 4.0953 2.4055 -2.3769 C 0 0 0 0 0 0 3.5726 2.4287 -3.4877 O 0 0 0 0 0 0 5.5158 2.8950 -2.1519 C 0 0 0 0 0 0 2.1492 -4.6269 -2.8836 H 0 0 0 0 0 0 3.5531 -4.8826 -3.9313 H 0 0 0 0 0 0 3.7862 -4.5248 -2.2132 H 0 0 0 0 0 0 2.0886 -0.3916 -3.4227 H 0 0 0 0 0 0 3.7034 -0.3089 -2.7294 H 0 0 0 0 0 0 -0.4359 -2.3441 1.2337 H 0 0 0 0 0 0 1.0976 -2.4838 0.3551 H 0 0 0 0 0 0 1.0942 -2.3016 2.1077 H 0 0 0 0 0 0 -2.4805 2.4945 0.1974 H 0 0 0 0 0 0 -2.5229 0.8338 0.8174 H 0 0 0 0 0 0 -2.6182 2.1948 1.9269 H 0 0 0 0 0 0 2.0825 4.0636 1.6834 H 0 0 0 0 0 0 1.5811 5.4072 0.6711 H 0 0 0 0 0 0 6.1246 2.1034 -1.7159 H 0 0 0 0 0 0 5.9647 3.1977 -3.0978 H 0 0 0 0 0 0 5.5170 3.7507 -1.4774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01870088 > 6_S_15_8_5_7 > 8_R_25_6_10_9 > 10_R_22_11_8_20 > 11_S_18_13_10_12 > 13_R_15_16_11_14 > -18.3044 > 0.00010892 > 1 > 6_S_15_8_5_7 > 8_R_25_6_10_9 > 10_R_22_11_8_20 > 11_S_18_13_10_12 > 13_R_15_16_11_14 > 6_S_15_8_5_7 > 8_R_25_6_10_9 > 10_R_22_11_8_20 > 11_S_18_13_10_12 > 13_R_15_16_11_14 > ZINC01870088-438 $$$$ ZINC01876725 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 5.6721 -3.2645 -1.6831 C 0 0 0 0 0 0 4.4561 -2.9542 -0.8257 C 0 0 0 0 0 0 3.9910 -1.6937 -0.5830 C 0 0 0 0 0 0 2.8006 -1.5251 0.2766 C 0 0 0 0 0 0 2.2398 -0.4570 0.5579 O 0 0 0 0 0 0 2.2581 -2.7063 0.7801 N 0 0 0 0 0 0 1.4655 -2.6694 1.3995 H 0 0 0 0 0 0 2.7351 -3.9797 0.5228 C 0 0 0 0 0 0 2.1981 -4.9691 0.9982 O 0 0 0 0 0 0 3.8441 -4.0744 -0.3006 N 0 0 0 0 0 0 4.1856 -5.0107 -0.4792 H 0 0 0 0 0 0 4.6921 -0.4495 -1.1254 C 0 0 0 0 0 0 4.1375 0.0305 -2.7938 S 0 0 0 0 0 0 2.9035 1.1548 -2.2826 C 0 0 0 0 0 0 3.0582 2.3924 -1.8080 N 0 0 0 0 0 0 1.8429 2.7477 -1.2746 N 0 0 0 0 0 0 1.0453 1.6992 -1.4803 C 0 0 0 0 0 0 1.6527 0.6615 -2.1010 O 0 0 0 0 0 0 -0.2510 1.4573 -0.7889 C 0 0 2 0 0 0 -0.6193 0.4668 -1.0590 H 0 0 0 0 0 0 -1.3051 2.5476 -1.0714 C 0 0 0 0 0 0 -2.6611 2.3532 -0.3554 C 0 0 0 0 0 0 -3.5537 3.5874 -0.5573 C 0 0 0 0 0 0 -3.4019 1.0869 -0.8197 C 0 0 0 0 0 0 0.6794 2.3524 0.7658 H 0 0 0 0 0 0 -0.5387 1.3249 1.2603 H 0 0 0 0 0 0 6.5784 -2.8722 -1.2204 H 0 0 0 0 0 0 5.8132 -4.3363 -1.8281 H 0 0 0 0 0 0 5.5688 -2.8110 -2.6700 H 0 0 0 0 0 0 5.7644 -0.6343 -1.1772 H 0 0 0 0 0 0 4.5836 0.3864 -0.4327 H 0 0 0 0 0 0 -0.8943 3.5242 -0.8062 H 0 0 0 0 0 0 -1.4796 2.5955 -2.1485 H 0 0 0 0 0 0 -2.4906 2.2671 0.7184 H 0 0 0 0 0 0 -3.7892 3.7463 -1.6110 H 0 0 0 0 0 0 -4.5013 3.4840 -0.0258 H 0 0 0 0 0 0 -3.0775 4.4963 -0.1867 H 0 0 0 0 0 0 -3.5861 1.1023 -1.8955 H 0 0 0 0 0 0 -2.8606 0.1708 -0.5861 H 0 0 0 0 0 0 -4.3756 1.0055 -0.3327 H 0 0 0 0 0 0 0.2153 1.4668 0.6091 N 0 3 0 0 0 0 0.9241 0.7392 0.7044 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 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 30 1 0 0 0 12 31 1 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 16 17 2 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 19 41 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01876725 > 19_S_41_17_21_20 > -51.5172 > 0.000132109 > 1 > 19_S_41_17_21_20 > 19_S_41_17_21_20 > ZINC01876725-439 $$$$ ZINC01878899 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.2124 8.6399 1.2470 C 0 0 0 0 0 0 -3.4451 7.1588 1.5870 C 0 0 0 0 0 0 -2.2193 5.1409 2.3451 C 0 0 0 0 0 0 -1.8617 5.4944 3.7976 C 0 0 0 0 0 0 -1.8821 6.0157 0.0377 C 0 0 0 0 0 0 -0.5021 5.4321 -0.1500 C 0 0 0 0 0 0 0.7343 5.9570 0.1290 C 0 0 0 0 0 0 1.7083 5.0484 -0.2748 N 0 0 0 0 0 0 1.1376 3.9965 -0.7656 N 0 0 0 0 0 0 -0.2033 4.1864 -0.7007 N 0 0 0 0 0 0 -1.0848 3.1586 -1.1213 C 0 0 0 0 0 0 -0.8423 2.2625 -2.2108 C 0 0 0 0 0 0 -1.8455 1.4373 -2.3420 N 0 0 0 0 0 0 -2.7432 1.7958 -1.3237 O 0 0 0 0 0 0 -2.2434 2.8749 -0.5770 N 0 0 0 0 0 0 0.2529 2.2153 -3.0840 N 0 0 0 0 0 0 1.0084 7.2566 0.8071 C 0 0 0 0 0 0 0.1066 7.8781 1.3789 O 0 0 0 0 0 0 2.2778 7.6696 0.7432 N 0 0 0 0 0 0 2.6866 8.8547 1.3589 N 0 0 0 0 0 0 -4.1212 9.2183 1.4210 H 0 0 0 0 0 0 -2.4313 9.0773 1.8710 H 0 0 0 0 0 0 -2.9345 8.7967 0.2048 H 0 0 0 0 0 0 -4.2430 6.7441 0.9680 H 0 0 0 0 0 0 -3.8153 7.1174 2.6120 H 0 0 0 0 0 0 -3.1892 4.6420 2.2955 H 0 0 0 0 0 0 -1.4916 4.4014 2.0094 H 0 0 0 0 0 0 -1.8272 4.5931 4.4120 H 0 0 0 0 0 0 -0.8800 5.9659 3.8652 H 0 0 0 0 0 0 -2.5870 6.1641 4.2600 H 0 0 0 0 0 0 -1.9280 6.9305 -0.5535 H 0 0 0 0 0 0 -2.6589 5.3768 -0.3791 H 0 0 0 0 0 0 0.3082 1.4738 -3.7693 H 0 0 0 0 0 0 1.0936 2.7550 -2.9370 H 0 0 0 0 0 0 2.9667 7.0825 0.2860 H 0 0 0 0 0 0 2.9632 9.5362 0.6532 H 0 0 0 0 0 0 1.9033 9.2415 1.8863 H 0 0 0 0 0 0 -2.2099 6.3367 1.4557 N 0 3 0 0 0 0 -1.4421 6.9309 1.7655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 38 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01878899 > 41.464 > 0.000113342 > 1 > ZINC01878899-440 $$$$ ZINC01880290 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -9.0026 2.1537 1.2054 C 0 0 0 0 0 0 -9.4242 3.2724 -0.9588 C 0 0 0 0 0 0 -7.3893 3.8385 0.3550 C 0 0 0 0 0 0 -6.0124 3.2028 0.2025 C 0 0 0 0 0 0 -5.9501 2.0632 -0.2604 O 0 0 0 0 0 0 -4.9335 3.9004 0.5717 N 0 0 0 0 0 0 -3.6669 3.3418 0.4454 N 0 0 0 0 0 0 -2.4979 4.0311 0.7264 C 0 0 0 0 0 0 -2.4575 5.3123 1.1387 C 0 0 0 0 0 0 -1.2695 3.2547 0.4779 C 0 0 0 0 0 0 -1.1821 1.9087 0.8930 C 0 0 0 0 0 0 -0.0232 1.1565 0.6340 C 0 0 0 0 0 0 1.0702 1.7377 -0.0330 C 0 0 0 0 0 0 1.0219 3.1037 -0.4217 C 0 0 0 0 0 0 -0.1597 3.8421 -0.1694 C 0 0 0 0 0 0 2.1771 3.7592 -1.1319 C 0 0 0 0 0 0 2.9426 3.1200 -1.8459 O 0 0 0 0 0 0 2.3804 5.0488 -0.8867 N 0 0 0 0 0 0 2.1533 0.9445 -0.2840 O 0 0 0 0 0 0 -9.6076 2.8513 1.7869 H 0 0 0 0 0 0 -9.6393 1.3186 0.9085 H 0 0 0 0 0 0 -8.2240 1.7527 1.8569 H 0 0 0 0 0 0 -8.9497 3.6426 -1.8693 H 0 0 0 0 0 0 -10.0851 2.4534 -1.2475 H 0 0 0 0 0 0 -10.0381 4.0736 -0.5438 H 0 0 0 0 0 0 -7.5233 4.2268 1.3662 H 0 0 0 0 0 0 -7.4404 4.6880 -0.3283 H 0 0 0 0 0 0 -4.9508 4.8362 0.9532 H 0 0 0 0 0 0 -3.6154 2.4131 0.0341 H 0 0 0 0 0 0 -3.3429 5.9053 1.3018 H 0 0 0 0 0 0 -1.5119 5.8000 1.3297 H 0 0 0 0 0 0 -2.0021 1.4395 1.4157 H 0 0 0 0 0 0 0.0299 0.1224 0.9433 H 0 0 0 0 0 0 -0.2310 4.8663 -0.5029 H 0 0 0 0 0 0 1.8012 5.5385 -0.2272 H 0 0 0 0 0 0 3.1759 5.4877 -1.3234 H 0 0 0 0 0 0 2.7656 1.3657 -0.8816 H 0 0 0 0 0 0 -8.4093 2.8133 0.0178 N 0 3 0 0 0 0 -7.8340 2.1057 -0.4406 H 0 0 0 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 38 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 38 1 0 0 0 4 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 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01880290 > -18.8771 > 4.96666e-05 > 1 > ZINC01880290-441 $$$$ ZINC01886507 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.8329 -3.7891 -0.2952 C 0 0 0 0 0 0 5.2206 -2.5699 0.3859 C 0 0 0 0 0 0 5.7865 -2.1012 1.3712 O 0 0 0 0 0 0 4.0963 -2.0953 -0.1815 N 0 0 0 0 0 0 3.2606 -1.0578 0.1322 C 0 0 0 0 0 0 3.3754 -0.4259 1.3026 N 0 0 0 0 0 0 2.5300 0.5778 1.5761 C 0 0 0 0 0 0 1.5757 0.9107 0.6207 C 0 0 0 0 0 0 1.5310 0.1758 -0.5652 C 0 0 0 0 0 0 2.3679 -0.8253 -0.8334 N 0 0 0 0 0 0 0.5105 0.6560 -1.3704 N 0 0 0 0 0 0 -0.0713 1.6383 -0.7450 N 0 0 0 0 0 0 0.5582 1.8245 0.4488 N 0 0 0 0 0 0 0.1030 2.8670 1.3501 C 0 0 0 0 0 0 1.1982 3.3939 2.0427 O 0 0 0 0 0 0 2.1374 4.1875 1.3061 C 0 0 0 0 0 0 1.5136 5.3643 0.5163 C 0 0 0 0 0 0 0.7966 6.2118 1.3876 O 0 0 0 0 0 0 3.2311 4.6042 2.3060 C 0 0 0 0 0 0 2.6532 5.3879 3.3326 O 0 0 0 0 0 0 6.1209 -3.5532 -1.3197 H 0 0 0 0 0 0 6.7255 -4.1142 0.2406 H 0 0 0 0 0 0 5.1260 -4.6187 -0.3077 H 0 0 0 0 0 0 3.8071 -2.5686 -1.0191 H 0 0 0 0 0 0 2.6248 1.0966 2.5184 H 0 0 0 0 0 0 -0.4653 3.6268 0.8105 H 0 0 0 0 0 0 -0.5714 2.4074 2.0737 H 0 0 0 0 0 0 2.6227 3.5429 0.5719 H 0 0 0 0 0 0 2.3057 5.9463 0.0432 H 0 0 0 0 0 0 0.8665 5.0236 -0.2917 H 0 0 0 0 0 0 1.3449 6.3301 2.1611 H 0 0 0 0 0 0 3.7053 3.7248 2.7443 H 0 0 0 0 0 0 4.0142 5.1772 1.8074 H 0 0 0 0 0 0 1.9897 4.8475 3.7456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01886507 > -90.3012 > 6.8335e-05 > 1 > ZINC01886507-442 $$$$ ZINC01888467 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 7.4136 2.3714 -6.5370 C 0 0 0 0 0 0 6.4561 2.4329 -5.3417 C 0 0 0 0 0 0 4.9947 2.6291 -5.7690 C 0 0 0 0 0 0 4.0385 2.6905 -4.5646 C 0 0 0 0 0 0 2.5544 2.8575 -4.9668 C 0 0 1 0 0 0 2.3165 2.1077 -5.7226 H 0 0 0 0 0 0 1.5672 2.6628 -3.8156 C 0 0 0 0 0 0 0.4439 2.2370 -4.0598 O 0 0 0 0 0 0 1.9305 3.1594 -2.6283 N 0 0 0 0 0 0 1.2109 4.2914 -2.0576 C 0 0 1 0 0 0 0.1549 4.3188 -2.3381 H 0 0 0 0 0 0 1.3988 4.3348 -0.5273 C 0 0 0 0 0 0 0.7624 3.1500 0.1752 C 0 0 0 0 0 0 1.3308 2.1409 0.8221 C 0 0 0 0 0 0 0.4331 1.2539 1.3756 N 0 0 0 0 0 0 0.4693 1.1470 2.3800 H 0 0 0 0 0 0 -0.8448 1.8413 1.0405 O 0 0 0 0 0 0 -0.6692 2.9730 0.3204 C 0 0 0 0 0 0 -1.5565 3.7128 -0.0973 O 0 0 0 0 0 0 1.9898 5.4426 -2.7136 C 0 0 0 0 0 0 3.2269 5.3763 -2.5561 O 0 0 0 0 0 0 8.4421 2.2312 -6.2022 H 0 0 0 0 0 0 7.1682 1.5423 -7.2015 H 0 0 0 0 0 0 7.3812 3.2921 -7.1205 H 0 0 0 0 0 0 6.7603 3.2472 -4.6814 H 0 0 0 0 0 0 6.5524 1.5154 -4.7589 H 0 0 0 0 0 0 4.7019 1.8115 -6.4299 H 0 0 0 0 0 0 4.9198 3.5461 -6.3542 H 0 0 0 0 0 0 4.3509 3.4994 -3.9018 H 0 0 0 0 0 0 4.1482 1.7715 -3.9853 H 0 0 0 0 0 0 2.9017 3.4625 -2.5842 H 0 0 0 0 0 0 0.9533 5.2485 -0.1313 H 0 0 0 0 0 0 2.4573 4.3728 -0.2655 H 0 0 0 0 0 0 2.3857 1.9617 0.9715 H 0 0 0 0 0 0 2.1434 4.8656 -4.7576 H 0 0 0 0 0 0 2.9884 4.5309 -6.1470 H 0 0 0 0 0 0 1.4890 5.8694 -3.7753 O 0 5 0 0 0 0 2.2723 4.1846 -5.5382 N 0 3 0 0 0 0 1.3613 4.1757 -5.9653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 35 38 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC01888467 > 5_S_38_7_4_6 > 10_S_9_20_12_11 > -116.169 > 8.69438e-05 > 1 > 5_S_38_7_4_6 > 10_S_9_20_12_11 > 5_S_38_7_4_6 > 10_S_9_20_12_11 > ZINC01888467-443 $$$$ ZINC01888654 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.5284 1.7585 0.6703 C 0 0 0 0 0 0 -1.3915 2.7804 0.7164 N 0 0 0 0 0 0 -0.9594 4.0155 0.3854 C 0 0 0 0 0 0 0.3877 4.1993 -0.0015 C 0 0 0 0 0 0 1.1844 3.0244 -0.0059 C 0 0 0 0 0 0 0.7623 1.7674 0.3279 N 0 0 0 0 0 0 2.4399 3.4410 -0.4141 N 0 0 0 0 0 0 2.3211 4.8078 -0.6051 C 0 0 0 0 0 0 1.1280 5.3052 -0.3858 N 0 0 0 0 0 0 3.6385 2.6157 -0.5580 C 0 0 2 0 0 0 3.3167 1.5810 -0.6817 H 0 0 0 0 0 0 4.5675 2.7444 0.6525 C 0 0 0 0 0 0 5.4568 3.9469 0.3353 C 0 0 0 0 0 0 5.6185 3.9634 -1.1958 C 0 0 1 0 0 0 6.5839 3.5559 -1.4961 H 0 0 0 0 0 0 4.5236 3.0326 -1.7448 C 0 0 0 0 0 0 5.3992 5.2604 -1.7363 O 0 0 0 0 0 0 6.3644 6.2556 -1.3548 C 0 0 0 0 0 0 8.1446 5.8177 -1.6012 P 0 0 0 0 0 0 8.2413 5.1155 -2.9404 O 0 0 0 0 0 0 -1.8321 5.0248 0.4400 N 0 0 0 0 0 0 -0.9267 0.7931 0.9471 H 0 0 0 0 0 0 3.1531 5.4296 -0.9152 H 0 0 0 0 0 0 4.0355 2.8527 1.5976 H 0 0 0 0 0 0 5.1952 1.8556 0.7255 H 0 0 0 0 0 0 4.9698 4.8604 0.6727 H 0 0 0 0 0 0 6.4260 3.9010 0.8343 H 0 0 0 0 0 0 5.0108 2.1497 -2.1592 H 0 0 0 0 0 0 3.9648 3.4856 -2.5640 H 0 0 0 0 0 0 6.1653 7.1415 -1.9524 H 0 0 0 0 0 0 6.2252 6.5527 -0.3187 H 0 0 0 0 0 0 -1.4858 5.9420 0.1948 H 0 0 0 0 0 0 -2.7799 4.8594 0.7281 H 0 0 0 0 0 0 8.8914 7.1347 -1.5695 O 0 5 0 0 0 0 8.5115 4.9137 -0.4402 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M CHG 2 34 -1 35 -1 M END > ZINC01888654 > 10_R_7_16_12_11 > 14_S_17_16_13_15 > -1.53868 > 0.000105114 > 1 > 10_R_7_16_12_11 > 14_S_17_16_13_15 > 10_R_7_16_12_11 > 14_S_17_16_13_15 > ZINC01888654-444 $$$$ ZINC01891325 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.6270 1.3762 4.6465 C 0 0 0 0 0 0 6.6309 1.0197 3.2727 O 0 0 0 0 0 0 5.4814 1.0474 2.5731 C 0 0 0 0 0 0 4.3984 1.3515 3.0842 O 0 0 0 0 0 0 5.6216 0.6437 1.1252 C 0 0 0 0 0 0 6.8373 0.6951 0.3905 C 0 0 0 0 0 0 6.9158 0.3425 -0.8931 N 0 0 0 0 0 0 5.8069 -0.0575 -1.4884 C 0 0 0 0 0 0 4.6021 -0.1296 -0.9346 N 0 0 0 0 0 0 4.5066 0.1931 0.3693 C 0 0 0 0 0 0 3.2671 0.0599 0.9068 N 0 0 0 0 0 0 2.0615 -0.0931 0.1165 C 0 0 2 0 0 0 2.2242 -0.9205 -0.5808 H 0 0 0 0 0 0 1.7077 1.2005 -0.6350 C 0 0 2 0 0 0 2.1622 2.0698 -0.1542 H 0 0 0 0 0 0 0.1794 1.2622 -0.5245 C 0 0 2 0 0 0 -0.1175 2.0957 0.1141 H 0 0 0 0 0 0 -0.1940 -0.0891 0.0971 C 0 0 1 0 0 0 -0.3152 -0.8441 -0.6838 H 0 0 0 0 0 0 0.9426 -0.4328 0.8730 O 0 0 0 0 0 0 -1.4113 -0.0679 1.0284 C 0 0 0 0 0 0 -2.2790 -1.3267 2.4147 H 0 0 0 0 0 0 -1.7427 -2.1000 1.0575 H 0 0 0 0 0 0 -0.3707 1.3981 -1.8142 O 0 0 0 0 0 0 2.1058 1.1073 -1.9907 O 0 0 0 0 0 0 8.0139 1.1192 0.8616 N 0 0 0 0 0 0 6.2801 2.4016 4.7812 H 0 0 0 0 0 0 5.9792 0.7113 5.2193 H 0 0 0 0 0 0 7.6355 1.3022 5.0533 H 0 0 0 0 0 0 5.8797 -0.3284 -2.5308 H 0 0 0 0 0 0 3.1860 0.5846 1.7736 H 0 0 0 0 0 0 -1.2993 0.7220 1.7729 H 0 0 0 0 0 0 -2.3171 0.1516 0.4602 H 0 0 0 0 0 0 0.4072 1.3923 -2.3795 H 0 0 0 0 0 0 3.0119 0.8008 -1.9863 H 0 0 0 0 0 0 8.8344 1.0049 0.2848 H 0 0 0 0 0 0 8.1626 1.2278 1.8548 H 0 0 0 0 0 0 -1.5442 -1.3656 1.7225 N 0 3 0 0 0 0 -0.6594 -1.5676 2.1734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 38 1 0 0 0 22 38 1 0 0 0 23 38 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01891325 > 12_S_20_11_14_13 > 14_S_25_12_16_15 > 16_S_24_14_18_17 > 18_S_20_16_21_19 > -64.5544 > 0.000113495 > 1 > 12_S_20_11_14_13 > 14_S_25_12_16_15 > 16_S_24_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_25_12_16_15 > 16_S_24_14_18_17 > 18_S_20_16_21_19 > ZINC01891325-445 $$$$ ZINC01891916 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -1.0298 2.4925 2.7377 C 0 0 0 0 0 0 -0.4437 1.6081 1.6228 C 0 0 2 0 0 0 -0.8296 0.5925 1.7304 H 0 0 0 0 0 0 1.0909 1.5765 1.7007 C 0 0 0 0 0 0 1.7720 2.5375 2.0545 O 0 0 0 0 0 0 1.8541 0.0512 1.1130 S 0 0 0 0 0 0 2.8176 0.7833 -0.2472 C 0 0 0 0 0 0 1.9790 1.2978 -1.4096 C 0 0 0 0 0 0 1.5342 0.4822 -2.2465 O 0 0 0 0 0 0 -0.7870 2.1832 0.3276 N 0 0 0 0 0 0 -1.4095 1.5368 -0.6634 C 0 0 0 0 0 0 -1.9579 0.4435 -0.5178 O 0 0 0 0 0 0 -1.3298 2.1584 -2.0663 C 0 0 2 0 0 0 -0.6700 3.0250 -2.0655 H 0 0 0 0 0 0 -2.7094 2.5773 -2.4787 C 0 0 0 0 0 0 -3.7874 1.6666 -2.6369 C 0 0 0 0 0 0 -5.0614 2.0969 -3.0542 C 0 0 0 0 0 0 -5.2890 3.4549 -3.3329 C 0 0 0 0 0 0 -4.2384 4.3769 -3.1915 C 0 0 0 0 0 0 -2.9678 3.9384 -2.7722 C 0 0 0 0 0 0 -0.6704 3.5207 2.6729 H 0 0 0 0 0 0 -2.1184 2.5161 2.6857 H 0 0 0 0 0 0 -0.7570 2.1106 3.7223 H 0 0 0 0 0 0 3.4363 1.5957 0.1348 H 0 0 0 0 0 0 3.5003 0.0264 -0.6312 H 0 0 0 0 0 0 -0.1607 2.9270 0.0283 H 0 0 0 0 0 0 -3.6545 0.6151 -2.4232 H 0 0 0 0 0 0 -5.8678 1.3840 -3.1555 H 0 0 0 0 0 0 -6.2669 3.7889 -3.6504 H 0 0 0 0 0 0 -4.4081 5.4235 -3.4027 H 0 0 0 0 0 0 -2.1803 4.6732 -2.6727 H 0 0 0 0 0 0 0.1883 0.9569 -2.6641 H 0 0 0 0 0 0 -1.2996 0.3012 -2.8499 H 0 0 0 0 0 0 1.5512 2.4692 -1.3859 O 0 5 0 0 0 0 -0.7895 1.1566 -2.9816 N 0 3 0 0 0 0 -0.7593 1.4753 -3.9293 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 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 35 1 0 0 0 15 20 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 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 32 35 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC01891916 > 2_R_10_4_1_3 > 13_S_35_11_15_14 > -155.274 > 9.3759e-05 > 1 > 2_R_10_4_1_3 > 13_S_35_11_15_14 > 2_R_10_4_1_3 > 13_S_35_11_15_14 > ZINC01891916-446 $$$$ ZINC01893171 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.3591 -0.2750 1.3738 C 0 0 0 0 0 0 -0.8020 -1.2740 1.2571 C 0 0 0 0 0 0 -1.7494 -1.0057 0.0637 C 0 0 1 0 0 0 -2.0625 0.0377 0.1473 H 0 0 0 0 0 0 -1.0176 -1.1495 -1.2910 C 0 0 0 0 0 0 -3.0447 -1.8529 0.1865 C 0 0 1 0 0 0 -3.4115 -1.8259 1.2143 H 0 0 0 0 0 0 -4.1728 -1.4659 -0.7135 C 0 0 0 0 0 0 -4.2057 -1.6311 -2.0376 N 0 0 0 0 0 0 -5.5260 -1.5109 -2.3940 N 0 0 0 0 0 0 -6.1918 -1.2992 -1.2581 C 0 0 0 0 0 0 -5.3919 -1.2529 -0.1640 O 0 0 0 0 0 0 -7.9120 -1.3989 -0.9798 S 0 0 0 0 0 0 -8.0195 -3.2185 -0.9988 C 0 0 0 0 0 0 -7.8807 -3.8546 0.3835 C 0 0 0 0 0 0 -8.9546 -4.0497 1.2038 C 0 0 0 0 0 0 -8.8347 -4.6628 2.4346 N 0 0 0 0 0 0 -9.6289 -4.8087 3.0454 H 0 0 0 0 0 0 -7.6188 -5.1374 2.8961 C 0 0 0 0 0 0 -7.5116 -5.6915 3.9800 O 0 0 0 0 0 0 -6.5239 -4.9497 2.0708 N 0 0 0 0 0 0 -5.6600 -5.3274 2.4233 H 0 0 0 0 0 0 -6.5503 -4.3238 0.8255 C 0 0 0 0 0 0 -5.4793 -4.1865 0.2181 O 0 0 0 0 0 0 -10.3743 -3.6241 0.8665 C 0 0 0 0 0 0 -2.6755 -3.2489 -1.2159 H 0 0 0 0 0 0 -2.1103 -3.6986 0.2877 H 0 0 0 0 0 0 0.9313 -0.4521 2.2857 H 0 0 0 0 0 0 1.0590 -0.3560 0.5417 H 0 0 0 0 0 0 0.0018 0.7551 1.4120 H 0 0 0 0 0 0 -0.3935 -2.2841 1.2060 H 0 0 0 0 0 0 -1.3658 -1.2224 2.1905 H 0 0 0 0 0 0 -1.6665 -0.9325 -2.1396 H 0 0 0 0 0 0 -0.1939 -0.4388 -1.3690 H 0 0 0 0 0 0 -0.5918 -2.1427 -1.4352 H 0 0 0 0 0 0 -8.9873 -3.4851 -1.4221 H 0 0 0 0 0 0 -7.2857 -3.6365 -1.6896 H 0 0 0 0 0 0 -10.7517 -4.1882 0.0128 H 0 0 0 0 0 0 -11.0624 -3.7841 1.6976 H 0 0 0 0 0 0 -10.4050 -2.5630 0.6151 H 0 0 0 0 0 0 -2.8570 -3.2557 -0.2205 N 0 3 0 0 0 0 -3.7436 -3.7380 -0.0772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 41 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 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01893171 > 3_R_6_2_5_4 > 6_S_41_8_3_7 > -46.0919 > 0.000108186 > 1 > 3_R_6_2_5_4 > 6_S_41_8_3_7 > 3_R_6_2_5_4 > 6_S_41_8_3_7 > ZINC01893171-447 $$$$ ZINC01899100 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2373 5.4747 2.4124 C 0 0 0 0 0 0 -2.8455 4.9013 1.2792 C 0 0 0 0 0 0 -2.5022 3.5955 0.8795 C 0 0 0 0 0 0 -1.5412 2.8603 1.6069 C 0 0 0 0 0 0 -0.9488 3.4316 2.7539 C 0 0 0 0 0 0 -1.2930 4.7375 3.1525 C 0 0 0 0 0 0 -1.1778 1.5751 1.1933 N 0 0 0 0 0 0 -0.1921 1.4351 0.3641 C 0 0 0 0 0 0 0.4963 2.5449 -0.1093 N 0 0 0 0 0 0 0.1603 3.4301 0.2466 H 0 0 0 0 0 0 1.5494 2.4088 -0.9940 C 0 0 0 0 0 0 1.9541 1.2515 -1.4306 N 0 0 0 0 0 0 1.2387 0.1461 -0.9344 C 0 0 0 0 0 0 0.2415 0.1817 -0.1048 N 0 0 0 0 0 0 1.6277 -1.0872 -1.3646 N 0 0 0 0 0 0 2.2370 3.6806 -1.4527 C 0 0 0 0 0 0 3.1157 3.6766 -3.7920 C 0 0 0 0 0 0 4.1118 2.9555 -4.7131 C 0 0 0 0 0 0 5.5748 3.1609 -4.2643 C 0 0 0 0 0 0 5.7192 2.7859 -2.7735 C 0 0 0 0 0 0 4.6914 3.5103 -1.8908 C 0 0 0 0 0 0 6.5019 2.2817 -5.1095 C 0 0 0 0 0 0 6.3635 1.0669 -5.1011 O 0 0 0 0 0 0 7.4438 2.8624 -5.8393 N 0 0 0 0 0 0 -2.5145 6.4708 2.7292 H 0 0 0 0 0 0 -3.5913 5.4572 0.7283 H 0 0 0 0 0 0 -2.9906 3.1553 0.0207 H 0 0 0 0 0 0 -0.2388 2.8650 3.3411 H 0 0 0 0 0 0 -0.8478 5.1677 4.0387 H 0 0 0 0 0 0 1.1562 -1.9219 -1.0469 H 0 0 0 0 0 0 2.3813 -1.2716 -2.0053 H 0 0 0 0 0 0 1.5145 4.3359 -1.9427 H 0 0 0 0 0 0 2.6356 4.2176 -0.5899 H 0 0 0 0 0 0 2.0989 3.4368 -4.1093 H 0 0 0 0 0 0 3.2313 4.7583 -3.8805 H 0 0 0 0 0 0 3.9865 3.3069 -5.7390 H 0 0 0 0 0 0 3.8714 1.8898 -4.7348 H 0 0 0 0 0 0 5.8468 4.2093 -4.3980 H 0 0 0 0 0 0 6.7291 3.0175 -2.4297 H 0 0 0 0 0 0 5.6037 1.7070 -2.6444 H 0 0 0 0 0 0 4.8923 4.5830 -1.8762 H 0 0 0 0 0 0 4.7887 3.1529 -0.8637 H 0 0 0 0 0 0 7.5760 3.8603 -5.8616 H 0 0 0 0 0 0 8.0396 2.2562 -6.3861 H 0 0 0 0 0 0 3.3136 3.2614 -2.3815 N 0 3 0 0 0 0 3.1595 2.2487 -2.3424 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 14 1 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 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01899100 > -90.5771 > 8.0703e-05 > 1 > ZINC01899100-448 $$$$ ZINC01911762 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.8295 1.2607 3.6764 C 0 0 0 0 0 0 4.9324 0.3969 2.4120 C 0 0 0 0 0 0 4.4770 1.1789 1.1675 C 0 0 0 0 0 0 2.9793 2.5771 2.5468 C 0 0 0 0 0 0 3.4090 1.8242 3.8180 C 0 0 0 0 0 0 2.5638 2.3286 0.1015 C 0 0 0 0 0 0 1.0867 2.6257 0.1738 C 0 0 0 0 0 0 0.0178 1.7798 0.3237 C 0 0 0 0 0 0 -1.1547 2.5285 0.2835 N 0 0 0 0 0 0 -0.8603 3.7798 0.1363 N 0 0 0 0 0 0 0.4906 3.8818 0.0748 N 0 0 0 0 0 0 1.1027 5.1569 -0.0249 C 0 0 0 0 0 0 0.5628 6.2758 -0.7359 C 0 0 0 0 0 0 1.3682 7.2985 -0.6365 N 0 0 0 0 0 0 2.4362 6.8417 0.1521 O 0 0 0 0 0 0 2.2453 5.4999 0.5192 N 0 0 0 0 0 0 -0.6210 6.3567 -1.4817 N 0 0 0 0 0 0 0.0883 0.3084 0.5564 C 0 0 0 0 0 0 1.1576 -0.2370 0.8511 O 0 0 0 0 0 0 -1.0725 -0.3405 0.4242 N 0 0 0 0 0 0 -1.1623 -1.7171 0.6421 N 0 0 0 0 0 0 5.0909 0.6717 4.5577 H 0 0 0 0 0 0 5.5521 2.0777 3.6304 H 0 0 0 0 0 0 4.3263 -0.5035 2.5298 H 0 0 0 0 0 0 5.9604 0.0533 2.2817 H 0 0 0 0 0 0 4.5145 0.5180 0.2995 H 0 0 0 0 0 0 5.1673 2.0011 0.9684 H 0 0 0 0 0 0 3.5905 3.4725 2.4166 H 0 0 0 0 0 0 1.9510 2.9189 2.6740 H 0 0 0 0 0 0 2.7094 1.0122 4.0254 H 0 0 0 0 0 0 3.3605 2.4913 4.6808 H 0 0 0 0 0 0 2.7222 1.6344 -0.7259 H 0 0 0 0 0 0 3.1504 3.2099 -0.1537 H 0 0 0 0 0 0 -1.3180 5.6259 -1.4847 H 0 0 0 0 0 0 -0.8980 7.2450 -1.8777 H 0 0 0 0 0 0 -1.9134 0.1865 0.2157 H 0 0 0 0 0 0 -1.3794 -2.1944 -0.2320 H 0 0 0 0 0 0 -0.2611 -2.0591 0.9771 H 0 0 0 0 0 0 3.0985 1.7090 1.3422 N 0 3 0 0 0 0 2.5117 0.8904 1.4943 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 39 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC01911762 > 45.6131 > 7.00053e-05 > 1 > ZINC01911762-449 $$$$ ZINC01914305 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.4792 3.7624 0.1945 C 0 0 0 0 0 0 1.1454 3.3074 0.1564 C 0 0 0 0 0 0 0.1188 4.1687 0.0056 N 0 0 0 0 0 0 0.3907 5.4825 -0.1023 C 0 0 0 0 0 0 1.6624 6.0021 -0.0652 N 0 3 0 0 0 0 2.7251 5.1516 0.0832 C 0 0 0 0 0 0 4.0031 5.7769 0.1041 N 0 0 0 0 0 0 5.2126 5.2421 0.2692 C 0 0 0 0 0 0 5.4381 4.0464 0.4264 O 0 0 0 0 0 0 6.1774 6.1578 0.2424 N 0 0 0 0 0 0 7.5948 5.8824 0.4082 C 0 0 0 0 0 0 8.3970 6.9733 -0.3121 C 0 0 0 0 0 0 7.8497 8.2433 0.0050 O 0 0 0 0 0 0 1.8650 7.2767 -0.1691 O 0 5 0 0 0 0 -0.6328 6.3293 -0.2519 N 0 0 0 0 0 0 0.8350 1.9894 0.2657 N 0 0 0 0 0 0 -0.3502 1.3858 -0.3524 C 0 0 0 0 0 0 0.0609 0.3622 -1.4263 C 0 0 0 0 0 0 1.0085 -0.7022 -0.8494 C 0 0 0 0 0 0 2.1964 -0.0318 -0.1409 C 0 0 0 0 0 0 1.6988 0.9877 0.8962 C 0 0 0 0 0 0 3.2896 3.0587 0.2858 H 0 0 0 0 0 0 3.9285 6.7785 -0.0068 H 0 0 0 0 0 0 5.9709 7.1398 0.1218 H 0 0 0 0 0 0 7.8231 5.8835 1.4750 H 0 0 0 0 0 0 7.8626 4.8962 0.0232 H 0 0 0 0 0 0 9.4479 6.9309 -0.0214 H 0 0 0 0 0 0 8.3533 6.8258 -1.3926 H 0 0 0 0 0 0 8.3757 8.9144 -0.4057 H 0 0 0 0 0 0 -0.4027 7.3145 -0.2803 H 0 0 0 0 0 0 -1.5938 6.0375 -0.2060 H 0 0 0 0 0 0 -1.0013 2.1342 -0.8053 H 0 0 0 0 0 0 -0.9435 0.8997 0.4231 H 0 0 0 0 0 0 -0.8258 -0.1135 -1.8466 H 0 0 0 0 0 0 0.5518 0.8816 -2.2505 H 0 0 0 0 0 0 0.4650 -1.3252 -0.1382 H 0 0 0 0 0 0 1.3622 -1.3643 -1.6400 H 0 0 0 0 0 0 2.8172 -0.7860 0.3440 H 0 0 0 0 0 0 2.8319 0.4690 -0.8727 H 0 0 0 0 0 0 1.1208 0.4718 1.6645 H 0 0 0 0 0 0 2.5383 1.4387 1.4248 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 16 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M CHG 2 5 1 14 -1 M END > ZINC01914305 > -47.8834 > 6.37055e-05 > 1 > ZINC01914305-450 $$$$ ZINC01914308 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.4812 3.6614 -0.0090 C 0 0 0 0 0 0 1.1245 3.2855 0.0649 C 0 0 0 0 0 0 0.1397 4.1909 -0.1061 N 0 0 0 0 0 0 0.4768 5.4718 -0.3453 C 0 0 0 0 0 0 1.7753 5.9153 -0.4233 N 0 3 0 0 0 0 2.7962 5.0192 -0.2535 C 0 0 0 0 0 0 4.1067 5.5633 -0.3598 N 0 0 0 0 0 0 5.2867 4.9922 -0.1206 C 0 0 0 0 0 0 5.4475 3.8260 0.2256 O 0 0 0 0 0 0 6.3018 5.8335 -0.2964 N 0 0 0 0 0 0 7.7042 5.4933 -0.1205 C 0 0 0 0 0 0 8.4724 6.7680 0.2528 C 0 0 1 0 0 0 8.1721 7.1081 1.2461 H 0 0 0 0 0 0 9.9997 6.6137 0.2054 C 0 0 0 0 0 0 10.5754 7.9063 0.3300 O 0 0 0 0 0 0 8.1634 7.7857 -0.6740 O 0 0 0 0 0 0 2.0414 7.1609 -0.6551 O 0 5 0 0 0 0 -0.5054 6.3624 -0.5160 N 0 0 0 0 0 0 0.7495 2.0024 0.3057 N 0 0 0 0 0 0 -0.5030 1.4212 -0.1887 C 0 0 0 0 0 0 -0.2164 0.2775 -1.1786 C 0 0 0 0 0 0 0.6990 -0.7870 -0.5522 C 0 0 0 0 0 0 1.9641 -0.1308 0.0232 C 0 0 0 0 0 0 1.5899 1.0107 0.9821 C 0 0 0 0 0 0 3.2562 2.9205 0.0961 H 0 0 0 0 0 0 4.0844 6.5434 -0.6057 H 0 0 0 0 0 0 6.1517 6.7888 -0.5916 H 0 0 0 0 0 0 7.8364 4.7335 0.6526 H 0 0 0 0 0 0 8.0774 5.0723 -1.0551 H 0 0 0 0 0 0 10.3471 5.9630 1.0096 H 0 0 0 0 0 0 10.3175 6.1674 -0.7388 H 0 0 0 0 0 0 11.5187 7.8221 0.3283 H 0 0 0 0 0 0 8.8900 8.3963 -0.5730 H 0 0 0 0 0 0 -0.2246 7.3236 -0.6630 H 0 0 0 0 0 0 -1.4789 6.1301 -0.4206 H 0 0 0 0 0 0 -1.1334 2.1645 -0.6779 H 0 0 0 0 0 0 -1.0783 1.0490 0.6600 H 0 0 0 0 0 0 -1.1527 -0.1774 -1.5036 H 0 0 0 0 0 0 0.2550 0.6850 -2.0739 H 0 0 0 0 0 0 0.1627 -1.3043 0.2442 H 0 0 0 0 0 0 0.9655 -1.5417 -1.2925 H 0 0 0 0 0 0 2.5674 -0.8747 0.5447 H 0 0 0 0 0 0 2.5830 0.2579 -0.7868 H 0 0 0 0 0 0 1.0300 0.6067 1.8270 H 0 0 0 0 0 0 2.4847 1.4544 1.4181 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 19 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 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M CHG 2 5 1 17 -1 M END > ZINC01914308 > 12_S_16_14_11_13 > -49.5118 > 8.6289e-05 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC01914308-451 $$$$ ZINC01916035 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -0.8994 1.5374 -3.7204 C 0 0 0 0 0 0 -0.1083 1.0629 -2.4955 C 0 0 0 0 0 0 -0.7127 1.5612 -1.1744 C 0 0 0 0 0 0 0.0775 1.0873 0.0525 C 0 0 0 0 0 0 -0.5519 1.5936 1.2256 O 0 0 0 0 0 0 -0.0154 1.2701 2.4554 C 0 0 0 0 0 0 -0.6563 1.7288 3.6063 C 0 0 0 0 0 0 -0.0767 1.3773 4.8202 C 0 0 0 0 0 0 1.0720 0.6919 4.8330 N 0 3 0 0 0 0 1.6024 0.2207 3.7021 C 0 0 0 0 0 0 1.1143 0.5337 2.5060 N 0 0 0 0 0 0 2.7272 -0.5553 3.7400 N 0 0 0 0 0 0 1.4607 0.1474 6.0449 O 0 0 0 0 0 0 0.8780 -1.4291 6.1950 S 0 0 0 0 0 0 0.6093 -1.5406 7.6257 O 0 0 0 0 0 0 -0.2864 -1.4321 5.2970 O 0 0 0 0 0 0 -0.5864 1.7370 5.9995 N 0 0 0 0 0 0 -1.9289 1.1786 -3.6911 H 0 0 0 0 0 0 -0.9258 2.6261 -3.7787 H 0 0 0 0 0 0 -0.4480 1.1686 -4.6421 H 0 0 0 0 0 0 0.9237 1.4063 -2.5809 H 0 0 0 0 0 0 -0.0706 -0.0275 -2.4945 H 0 0 0 0 0 0 -1.7447 1.2167 -1.0935 H 0 0 0 0 0 0 -0.7517 2.6514 -1.1798 H 0 0 0 0 0 0 0.1016 -0.0037 0.0786 H 0 0 0 0 0 0 1.1065 1.4461 -0.0087 H 0 0 0 0 0 0 -1.5624 2.3102 3.5495 H 0 0 0 0 0 0 2.7307 -1.1292 4.5978 H 0 0 0 0 0 0 2.8515 -1.1280 2.9273 H 0 0 0 0 0 0 -1.5566 1.4973 6.1328 H 0 0 0 0 0 0 -0.0236 1.3122 6.7317 H 0 0 0 0 0 0 2.0322 -2.1590 5.6522 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 32 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M CHG 2 9 1 32 -1 M END > ZINC01916035 > -290.521 > 7.40362e-05 > 1 > ZINC01916035-452 $$$$ ZINC01916038 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -9.8425 0.7200 -0.0669 C 0 0 0 0 0 0 -8.6283 1.6547 -0.0250 C 0 0 0 0 0 0 -7.2983 0.8885 0.0077 C 0 0 0 0 0 0 -6.0820 1.8250 0.0497 C 0 0 0 0 0 0 -4.7506 1.0600 0.0821 C 0 0 0 0 0 0 -3.5344 1.9943 0.1242 C 0 0 0 0 0 0 -2.3505 1.2028 0.1520 O 0 0 0 0 0 0 -1.1280 1.8433 0.1710 C 0 0 0 0 0 0 0.0326 1.0697 0.1537 C 0 0 0 0 0 0 1.2386 1.7611 0.1748 C 0 0 0 0 0 0 1.2366 3.0951 0.2750 N 0 3 0 0 0 0 0.0956 3.7857 0.2180 C 0 0 0 0 0 0 -1.0934 3.1914 0.2176 N 0 0 0 0 0 0 0.1166 5.1526 0.2298 N 0 0 0 0 0 0 2.4357 3.7415 0.0284 O 0 0 0 0 0 0 2.5469 4.1734 -1.5990 S 0 0 0 0 0 0 3.9741 4.0357 -1.8743 O 0 0 0 0 0 0 1.6472 3.2114 -2.2529 O 0 0 0 0 0 0 2.4254 1.1522 0.1516 N 0 0 0 0 0 0 -9.8738 0.0718 0.8094 H 0 0 0 0 0 0 -10.7717 1.2901 -0.0897 H 0 0 0 0 0 0 -9.8227 0.0849 -0.9531 H 0 0 0 0 0 0 -8.7034 2.3001 0.8513 H 0 0 0 0 0 0 -8.6529 2.3128 -0.8948 H 0 0 0 0 0 0 -7.2312 0.2427 -0.8693 H 0 0 0 0 0 0 -7.2816 0.2293 0.8770 H 0 0 0 0 0 0 -6.1524 2.4706 0.9263 H 0 0 0 0 0 0 -6.1021 2.4832 -0.8204 H 0 0 0 0 0 0 -4.6798 0.4152 -0.7950 H 0 0 0 0 0 0 -4.7301 0.4011 0.9513 H 0 0 0 0 0 0 -3.5854 2.6288 1.0108 H 0 0 0 0 0 0 -3.5344 2.6418 -0.7546 H 0 0 0 0 0 0 -0.0116 -0.0066 0.1090 H 0 0 0 0 0 0 0.9604 5.4963 -0.2551 H 0 0 0 0 0 0 -0.7095 5.5734 -0.1503 H 0 0 0 0 0 0 2.5514 0.4982 -0.6053 H 0 0 0 0 0 0 3.1480 1.8661 0.1130 H 0 0 0 0 0 0 1.9885 5.5305 -1.5207 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 38 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M CHG 2 11 1 38 -1 M END > ZINC01916038 > -290.521 > 0.00010617 > 1 > ZINC01916038-453 $$$$ ZINC01923452 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -7.7828 6.8429 -0.3080 C 0 0 0 0 0 0 -6.8802 5.7602 -0.1642 O 0 0 0 0 0 0 -5.5644 6.0027 -0.1972 C 0 0 0 0 0 0 -5.0506 7.1109 -0.3589 O 0 0 0 0 0 0 -4.7387 4.7289 -0.0339 C 0 0 0 0 0 0 -2.9834 5.0748 0.3120 S 0 0 0 0 0 0 -2.3545 3.4348 0.1727 C 0 0 0 0 0 0 -3.1059 2.3433 -0.0069 N 0 0 0 0 0 0 -2.2185 1.2931 -0.1172 N 0 0 0 0 0 0 -1.0184 1.8510 -0.0006 C 0 0 0 0 0 0 -1.0340 3.1759 0.2141 N 0 0 0 0 0 0 0.0799 4.0887 0.3839 C 0 0 0 0 0 0 0.6125 4.4750 -0.9866 C 0 0 0 0 0 0 1.5129 3.8077 -1.4884 O 0 0 0 0 0 0 0.0122 5.5042 -1.5988 N 0 0 0 0 0 0 0.4431 6.1630 -2.8291 C 0 0 0 0 0 0 1.8970 6.5200 -2.8650 C 0 0 0 0 0 0 3.0203 5.8865 -3.3201 C 0 0 0 0 0 0 4.1108 6.7614 -3.0577 C 0 0 0 0 0 0 3.5717 7.8646 -2.4596 C 0 0 0 0 0 0 2.2229 7.7319 -2.3336 O 0 0 0 0 0 0 0.1726 1.1643 -0.1047 N 0 0 0 0 0 0 -7.6395 7.5765 0.4865 H 0 0 0 0 0 0 -7.6436 7.3400 -1.2690 H 0 0 0 0 0 0 -8.8096 6.4810 -0.2569 H 0 0 0 0 0 0 -4.8198 4.1500 -0.9539 H 0 0 0 0 0 0 -5.1551 4.1235 0.7714 H 0 0 0 0 0 0 -0.2306 4.9665 0.9502 H 0 0 0 0 0 0 0.8617 3.5971 0.9638 H 0 0 0 0 0 0 -0.7496 5.9495 -1.1084 H 0 0 0 0 0 0 0.2127 5.5059 -3.6685 H 0 0 0 0 0 0 -0.1578 7.0618 -2.9702 H 0 0 0 0 0 0 3.0483 4.9052 -3.7717 H 0 0 0 0 0 0 5.1571 6.6003 -3.2731 H 0 0 0 0 0 0 3.9830 8.7873 -2.0761 H 0 0 0 0 0 0 0.1230 0.2148 -0.4415 H 0 0 0 0 0 0 1.0040 1.6792 -0.3666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01923452 > -80.542 > 0.000149122 > 1 > ZINC01923452-454 $$$$ ZINC01926580 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.5000 6.1637 5.1294 C 0 0 0 0 0 0 3.5085 5.5688 4.3046 O 0 0 0 0 0 0 2.3572 5.0905 4.8976 C 0 0 0 0 0 0 2.0326 5.3287 6.2574 C 0 0 0 0 0 0 0.8374 4.8328 6.8083 C 0 0 0 0 0 0 -0.0502 4.0953 6.0079 C 0 0 0 0 0 0 0.2597 3.8538 4.6574 C 0 0 0 0 0 0 1.4628 4.3393 4.0918 C 0 0 0 0 0 0 1.7924 4.1049 2.6707 C 0 0 0 0 0 0 0.9598 3.6491 1.7173 C 0 0 0 0 0 0 1.3691 3.4272 0.2723 C 0 0 0 0 0 0 0.3196 1.1476 0.1822 C 0 0 0 0 0 0 0.5728 -0.3100 -0.2312 C 0 0 0 0 0 0 1.0099 -0.3654 -1.6144 N 0 0 0 0 0 0 1.7949 0.5534 -2.1810 C 0 0 0 0 0 0 2.0768 0.4839 -3.3712 O 0 0 0 0 0 0 2.2708 1.7652 -1.3501 C 0 0 2 0 0 0 2.1364 2.6291 -2.0016 H 0 0 0 0 0 0 3.7838 1.6022 -1.0505 C 0 0 0 0 0 0 4.0066 0.6038 0.0771 C 0 0 0 0 0 0 3.4886 0.9407 1.1668 O 0 0 0 0 0 0 5.3744 6.4022 4.5240 H 0 0 0 0 0 0 4.1436 7.0943 5.5726 H 0 0 0 0 0 0 4.8232 5.4849 5.9200 H 0 0 0 0 0 0 2.6847 5.8960 6.9030 H 0 0 0 0 0 0 0.6029 5.0195 7.8464 H 0 0 0 0 0 0 -0.9674 3.7115 6.4312 H 0 0 0 0 0 0 -0.4373 3.2743 4.0742 H 0 0 0 0 0 0 2.8168 4.3097 2.3901 H 0 0 0 0 0 0 -0.0680 3.4269 1.9581 H 0 0 0 0 0 0 2.3235 3.9296 0.1035 H 0 0 0 0 0 0 0.6409 3.9007 -0.3872 H 0 0 0 0 0 0 -0.5322 1.5501 -0.3678 H 0 0 0 0 0 0 0.0611 1.1676 1.2413 H 0 0 0 0 0 0 1.3411 -0.7630 0.4007 H 0 0 0 0 0 0 -0.3303 -0.9088 -0.1095 H 0 0 0 0 0 0 0.7941 -1.1813 -2.1687 H 0 0 0 0 0 0 4.3335 1.2752 -1.9352 H 0 0 0 0 0 0 4.2261 2.5517 -0.7515 H 0 0 0 0 0 0 1.5187 1.9910 -0.0674 N 0 3 1 0 0 0 2.2200 1.6048 0.5972 H 0 0 0 0 0 0 4.4314 -0.5215 -0.2208 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 40 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 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 40 41 1 0 0 0 M CHG 2 40 1 42 -1 M END > ZINC01926580 > 17_S_40_15_19_18 > 40_S_17_12_11_41 > -87.1337 > 7.66026e-05 > 1 > 17_S_40_15_19_18 > 40_S_17_12_11_41 > 17_S_40_15_19_18 > 40_S_17_12_11_41 > ZINC01926580-455 $$$$ ZINC01957419 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 2.3810 2.5455 9.5237 C 0 0 0 0 0 0 2.2201 0.2322 8.6615 C 0 0 0 0 0 0 1.2141 2.1003 7.3725 C 0 0 0 0 0 0 1.8418 2.1445 5.9854 C 0 0 0 0 0 0 3.0612 1.9940 5.9045 O 0 0 0 0 0 0 1.0499 2.3418 4.9267 N 0 0 0 0 0 0 1.5870 2.3463 3.6449 N 0 0 0 0 0 0 0.8743 1.9520 2.5247 C 0 0 0 0 0 0 -0.4545 1.7204 2.5432 C 0 0 0 0 0 0 1.6935 1.8366 1.2861 C 0 0 0 0 0 0 1.0905 2.0380 0.0172 C 0 0 0 0 0 0 1.8273 1.9186 -1.1808 C 0 0 0 0 0 0 3.1936 1.5901 -1.1299 C 0 0 0 0 0 0 3.8053 1.3899 0.1143 C 0 0 0 0 0 0 3.0797 1.5097 1.3088 C 0 0 0 0 0 0 3.8039 1.2930 2.4460 O 0 0 0 0 0 0 5.1291 1.0745 0.1505 O 0 0 0 0 0 0 3.9551 1.4603 -2.2570 O 0 0 0 0 0 0 1.4825 2.4908 10.1405 H 0 0 0 0 0 0 3.2335 2.2516 10.1382 H 0 0 0 0 0 0 2.5336 3.5865 9.2337 H 0 0 0 0 0 0 2.2256 -0.3747 7.7542 H 0 0 0 0 0 0 3.0907 -0.0585 9.2516 H 0 0 0 0 0 0 1.3242 -0.0164 9.2326 H 0 0 0 0 0 0 0.8469 3.1018 7.6030 H 0 0 0 0 0 0 0.3559 1.4263 7.3864 H 0 0 0 0 0 0 0.0512 2.4862 4.9685 H 0 0 0 0 0 0 2.5979 2.1788 3.5708 H 0 0 0 0 0 0 -1.0502 1.8240 3.4356 H 0 0 0 0 0 0 -0.9867 1.4114 1.6555 H 0 0 0 0 0 0 0.0473 2.3051 -0.0552 H 0 0 0 0 0 0 1.3330 2.0833 -2.1272 H 0 0 0 0 0 0 4.6756 1.0800 2.1187 H 0 0 0 0 0 0 5.4029 1.0506 -0.7614 H 0 0 0 0 0 0 3.4778 1.6114 -3.0601 H 0 0 0 0 0 0 2.2659 1.6762 8.3302 N 0 3 0 0 0 0 3.1046 1.8094 7.7627 H 0 0 0 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 36 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC01957419 > -21.8164 > 0.000172309 > 1 > ZINC01957419-456 $$$$ ZINC01999887 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 3.0465 -1.8743 -1.4765 C 0 0 0 0 0 0 1.6796 -2.5372 -1.2313 C 0 0 0 0 0 0 1.8510 -4.0318 -0.9169 C 0 0 0 0 0 0 0.8611 -1.8314 -0.1287 C 0 0 0 0 0 0 0.4688 -0.4298 -0.4661 C 0 0 0 0 0 0 -0.5928 -0.1465 -1.2293 N 0 0 0 0 0 0 -0.7518 1.2197 -1.4236 N 0 0 0 0 0 0 0.2008 1.9318 -0.8110 C 0 0 0 0 0 0 1.3882 0.9690 0.0714 S 0 0 0 0 0 0 0.1737 3.3387 -0.9242 N 0 0 0 0 0 0 1.0432 4.2290 -0.4269 C 0 0 0 0 0 0 2.0324 3.9264 0.2399 O 0 0 0 0 0 0 0.7793 5.7000 -0.7328 C 0 0 0 0 0 0 -0.5510 6.1949 -0.1129 C 0 0 1 0 0 0 -0.9119 5.4845 0.6250 H 0 0 0 0 0 0 -0.4304 7.5271 0.6512 C 0 0 0 0 0 0 0.6391 7.8487 1.1774 O 0 0 0 0 0 0 -1.5223 8.2831 0.8108 N 0 0 0 0 0 0 -1.5597 9.5491 1.5219 C 0 0 0 0 0 0 -1.8413 6.1695 -1.4215 S 0 0 0 0 0 0 -1.8348 4.7615 -1.8458 O 0 0 0 0 0 0 -3.0651 6.6041 -0.7310 O 0 0 0 0 0 0 3.6062 -2.4003 -2.2503 H 0 0 0 0 0 0 2.9352 -0.8424 -1.8114 H 0 0 0 0 0 0 3.6555 -1.8662 -0.5720 H 0 0 0 0 0 0 1.1071 -2.4673 -2.1583 H 0 0 0 0 0 0 0.8844 -4.5234 -0.8009 H 0 0 0 0 0 0 2.3819 -4.5446 -1.7196 H 0 0 0 0 0 0 2.4145 -4.1827 0.0045 H 0 0 0 0 0 0 1.4177 -1.8196 0.8086 H 0 0 0 0 0 0 -0.0552 -2.3893 0.0678 H 0 0 0 0 0 0 -0.6376 3.7382 -1.4191 H 0 0 0 0 0 0 1.6384 6.2717 -0.3841 H 0 0 0 0 0 0 0.7732 5.8332 -1.8149 H 0 0 0 0 0 0 -2.3714 7.9476 0.3479 H 0 0 0 0 0 0 -0.8768 10.2638 1.0612 H 0 0 0 0 0 0 -2.5666 9.9643 1.4935 H 0 0 0 0 0 0 -1.2675 9.4124 2.5636 H 0 0 0 0 0 0 -1.3427 7.0994 -2.4414 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 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 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 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 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC01999887 > 14_S_20_16_13_15 > -99.5848 > 6.95906e-05 > 1 > 14_S_20_16_13_15 > 14_S_20_16_13_15 > ZINC01999887-457 $$$$ ZINC02005303 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.6979 5.0449 6.4587 C 0 0 0 0 0 0 2.6849 4.0611 6.6060 O 0 0 0 0 0 0 1.3630 4.4160 6.4305 C 0 0 0 0 0 0 0.8395 5.4524 5.7124 C 0 0 0 0 0 0 -0.5619 5.5169 5.5879 N 0 0 0 0 0 0 -1.6258 4.5346 5.8441 C 0 0 1 0 0 0 -2.1800 4.7474 6.7632 H 0 0 0 0 0 0 -2.3200 5.0917 4.5988 C 0 0 1 0 0 0 -3.3974 5.2248 4.6956 H 0 0 0 0 0 0 -1.4224 6.3235 4.8729 C 0 0 0 0 0 0 -1.3656 7.4600 4.4574 O 0 0 0 0 0 0 -1.8594 4.3635 3.4090 N 0 0 0 0 0 0 -1.7826 4.9568 2.2149 C 0 0 0 0 0 0 -2.5407 5.8554 1.8613 O 0 0 0 0 0 0 -0.5923 4.6191 1.3192 C 0 0 1 0 0 0 0.0459 3.8838 1.8139 H 0 0 0 0 0 0 -1.0097 4.0822 -0.0774 C 0 0 2 0 0 0 0.2006 3.8631 -0.9855 C 0 0 0 0 0 0 0.5441 2.6795 -1.5220 C 0 0 0 0 0 0 -0.2312 1.3925 -1.3108 C 0 0 0 0 0 0 -1.4967 1.6228 -0.5065 C 0 0 0 0 0 0 -1.8425 2.8052 0.0301 C 0 0 0 0 0 0 -0.8704 2.8778 5.9476 S 0 0 0 0 0 0 0.4806 3.3548 7.0688 C 0 0 0 0 0 0 1.5667 6.3364 4.6407 C 0 0 0 0 0 0 2.3075 7.2535 5.0314 O 0 0 0 0 0 0 4.6067 4.6870 6.9413 H 0 0 0 0 0 0 3.9442 5.2165 5.4112 H 0 0 0 0 0 0 3.4292 5.9845 6.9433 H 0 0 0 0 0 0 -1.1779 3.6501 3.6366 H 0 0 0 0 0 0 -1.6464 4.8190 -0.5713 H 0 0 0 0 0 0 0.8052 4.7248 -1.2277 H 0 0 0 0 0 0 1.4152 2.6118 -2.1596 H 0 0 0 0 0 0 -0.4998 0.9760 -2.2825 H 0 0 0 0 0 0 0.3993 0.6612 -0.8035 H 0 0 0 0 0 0 -2.1476 0.7680 -0.3812 H 0 0 0 0 0 0 -2.7784 2.8743 0.5687 H 0 0 0 0 0 0 0.8983 5.8553 0.5374 H 0 0 0 0 0 0 -0.4798 6.6375 1.1103 H 0 0 0 0 0 0 1.0707 2.4708 7.3125 H 0 0 0 0 0 0 0.0714 3.7414 8.0024 H 0 0 0 0 0 0 0.1678 5.8716 1.2211 N 0 3 0 0 0 0 0.6215 6.0070 2.1592 H 0 0 0 0 0 0 1.2753 6.0521 3.4487 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 42 1 0 0 0 17 22 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 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 38 42 1 0 0 0 39 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 42 1 44 -1 M END > ZINC02005303 > 6_R_23_5_8_7 > 8_R_12_6_10_9 > 15_R_42_13_17_16 > -127.095 > 6.29296e-05 > 1 > 6_R_23_5_8_7 > 8_R_12_6_10_9 > 15_R_42_13_17_16 > 17_ANS_15_18_22_31 > 6_R_23_5_8_7 > 8_R_12_6_10_9 > 15_R_42_13_17_16 > 17_ANS_15_18_22_31 > ZINC02005303-458 $$$$ ZINC02006393 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -8.7441 0.5355 5.4357 C 0 0 0 0 0 0 -8.1910 -0.1250 4.1673 C 0 0 0 0 0 0 -6.7521 0.3104 3.8556 C 0 0 0 0 0 0 -6.2016 -0.3524 2.5846 C 0 0 0 0 0 0 -4.8389 0.0847 2.3232 N 0 0 0 0 0 0 -4.1102 -0.3245 1.2788 C 0 0 0 0 0 0 -4.5340 -1.1226 0.4449 O 0 0 0 0 0 0 -2.7011 0.2465 1.1590 C 0 0 0 0 0 0 -2.4587 0.9093 -0.2053 C 0 0 0 0 0 0 -1.1464 1.6124 -0.2582 C 0 0 0 0 0 0 -0.0045 1.4528 -0.9932 C 0 0 0 0 0 0 0.8990 2.4526 -0.5310 C 0 0 0 0 0 0 0.2501 3.1504 0.4491 C 0 0 0 0 0 0 -1.0085 2.6481 0.6147 O 0 0 0 0 0 0 0.7568 4.5174 1.4879 S 0 0 0 0 0 0 0.4707 4.0190 2.8432 O 0 0 0 0 0 0 2.1841 4.6525 1.1529 O 0 0 0 0 0 0 -8.7557 1.6220 5.3422 H 0 0 0 0 0 0 -9.7657 0.2088 5.6313 H 0 0 0 0 0 0 -8.1417 0.2813 6.3085 H 0 0 0 0 0 0 -8.8376 0.1193 3.3232 H 0 0 0 0 0 0 -8.2289 -1.2094 4.2799 H 0 0 0 0 0 0 -6.1088 0.0657 4.7023 H 0 0 0 0 0 0 -6.7191 1.3954 3.7437 H 0 0 0 0 0 0 -6.8276 -0.1042 1.7254 H 0 0 0 0 0 0 -6.2159 -1.4392 2.6854 H 0 0 0 0 0 0 -4.4210 0.7552 2.9516 H 0 0 0 0 0 0 -1.9789 -0.5540 1.3190 H 0 0 0 0 0 0 -2.5350 0.9763 1.9531 H 0 0 0 0 0 0 -3.2523 1.6274 -0.4156 H 0 0 0 0 0 0 -2.5067 0.1595 -0.9957 H 0 0 0 0 0 0 0.1643 0.7098 -1.7576 H 0 0 0 0 0 0 1.9101 2.6641 -0.8434 H 0 0 0 0 0 0 -0.1059 5.6156 1.0239 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02006393 > 9.04765 > 5.31887e-05 > 1 > ZINC02006393-459 $$$$ ZINC02010425 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.4227 -9.1174 -2.3844 C 0 0 0 0 0 0 0.5517 -7.5996 -2.1894 C 0 0 0 0 0 0 1.0993 -6.9171 -3.4462 C 0 0 0 0 0 0 -0.7271 -7.0293 -1.9403 O 0 0 0 0 0 0 -1.1433 -7.0639 -0.6113 C 0 0 0 0 0 0 -0.3771 -6.2370 0.2039 O 0 0 0 0 0 0 -0.4956 -4.8578 -0.1113 C 0 0 0 0 0 0 0.3982 -4.0595 0.8432 C 0 0 0 0 0 0 0.3425 -2.5521 0.5770 C 0 0 0 0 0 0 1.2027 -1.8969 1.4951 O 0 0 0 0 0 0 1.1716 -0.5327 1.3182 N 0 0 0 0 0 0 0.4826 0.3686 2.0867 C 0 0 0 0 0 0 0.6308 1.6045 1.6945 N 0 0 0 0 0 0 1.4937 1.5164 0.5991 C 0 0 0 0 0 0 1.8342 0.2001 0.3622 C 0 0 0 0 0 0 2.6524 -0.2813 -0.6253 N 0 0 0 0 0 0 3.1478 0.6592 -1.3995 C 0 0 0 0 0 0 2.8690 2.0104 -1.2474 N 0 0 0 0 0 0 2.0362 2.5337 -0.2575 C 0 0 0 0 0 0 1.8639 3.7500 -0.2283 O 0 0 0 0 0 0 3.9630 0.2805 -2.3846 N 0 0 0 0 0 0 -0.2771 -9.3521 -3.1869 H 0 0 0 0 0 0 1.3852 -9.5598 -2.6419 H 0 0 0 0 0 0 0.0715 -9.6133 -1.4803 H 0 0 0 0 0 0 1.2366 -7.3898 -1.3655 H 0 0 0 0 0 0 1.1844 -5.8409 -3.2943 H 0 0 0 0 0 0 2.0893 -7.2951 -3.7016 H 0 0 0 0 0 0 0.4443 -7.0808 -4.3022 H 0 0 0 0 0 0 -1.0920 -8.0813 -0.2223 H 0 0 0 0 0 0 -2.1893 -6.7554 -0.5681 H 0 0 0 0 0 0 -1.5336 -4.5366 -0.0125 H 0 0 0 0 0 0 -0.1905 -4.6759 -1.1432 H 0 0 0 0 0 0 1.4280 -4.4048 0.7466 H 0 0 0 0 0 0 0.1011 -4.2590 1.8730 H 0 0 0 0 0 0 -0.6802 -2.1880 0.6899 H 0 0 0 0 0 0 0.6561 -2.3441 -0.4479 H 0 0 0 0 0 0 -0.1235 0.0810 2.9337 H 0 0 0 0 0 0 3.2567 2.7167 -1.8495 H 0 0 0 0 0 0 4.3959 0.9284 -3.0232 H 0 0 0 0 0 0 4.1615 -0.7073 -2.4629 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 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 40 1 0 0 0 21 39 1 0 0 0 M END > ZINC02010425 > -37.3214 > 5.62688e-05 > 1 > ZINC02010425-460 $$$$ ZINC02010481 3D Structure written by MMmdl. 42 41 0 0 1 0 999 V2000 -8.9975 -1.7584 -1.9380 C 0 0 0 0 0 0 -8.1582 -0.4776 -2.0279 C 0 0 0 0 0 0 -7.1132 -0.4973 -1.0695 O 0 0 0 0 0 0 -5.9196 -1.0357 -1.3759 C 0 0 0 0 0 0 -5.6032 -1.5022 -2.4725 O 0 0 0 0 0 0 -4.9304 -0.9764 -0.2216 C 0 0 0 0 0 0 -4.2423 0.3918 -0.1253 C 0 0 0 0 0 0 -3.2525 0.4969 1.0277 C 0 0 0 0 0 0 -1.9210 0.4327 0.9156 C 0 0 0 0 0 0 -1.2224 -0.4791 -0.0415 C 0 0 1 0 0 0 -1.7890 -0.6426 -0.9570 H 0 0 0 0 0 0 0.2116 -0.0373 -0.3274 C 0 0 0 0 0 0 1.1909 -0.7823 -0.2427 O 0 0 0 0 0 0 0.2523 1.2368 -0.7493 O 0 0 0 0 0 0 1.5039 1.8347 -1.0334 C 0 0 0 0 0 0 1.2800 3.2952 -1.4329 C 0 0 0 0 0 0 -3.7926 0.4105 2.4428 C 0 0 0 0 0 0 -3.1765 -1.2151 3.1001 P 0 0 0 0 0 0 -1.6688 -1.0667 3.2497 O 0 0 0 0 0 0 -9.8261 -1.7310 -2.6447 H 0 0 0 0 0 0 -8.3945 -2.6387 -2.1628 H 0 0 0 0 0 0 -9.4111 -1.8830 -0.9370 H 0 0 0 0 0 0 -8.7892 0.3865 -1.8206 H 0 0 0 0 0 0 -7.7651 -0.3413 -3.0367 H 0 0 0 0 0 0 -4.1924 -1.7661 -0.3549 H 0 0 0 0 0 0 -5.4522 -1.2020 0.7095 H 0 0 0 0 0 0 -4.9940 1.1699 0.0135 H 0 0 0 0 0 0 -3.7376 0.6219 -1.0637 H 0 0 0 0 0 0 -1.3046 0.7793 1.7368 H 0 0 0 0 0 0 2.1488 1.7803 -0.1548 H 0 0 0 0 0 0 1.9998 1.2929 -1.8401 H 0 0 0 0 0 0 2.2269 3.7866 -1.6555 H 0 0 0 0 0 0 0.6470 3.3675 -2.3176 H 0 0 0 0 0 0 0.7963 3.8494 -0.6278 H 0 0 0 0 0 0 -0.5450 -2.4401 0.4721 H 0 0 0 0 0 0 -0.9795 -1.4463 1.7570 H 0 0 0 0 0 0 -3.4393 1.2351 3.0589 H 0 0 0 0 0 0 -4.8806 0.4374 2.4477 H 0 0 0 0 0 0 -1.1603 -1.7137 0.7705 N 0 3 0 0 0 0 -2.1213 -2.0540 1.0176 H 0 0 0 0 0 0 -3.8994 -1.5874 4.3563 O 0 5 0 0 0 0 -3.3461 -2.1987 1.9508 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 35 39 1 0 0 0 36 39 1 0 0 0 39 40 1 0 0 0 M CHG 3 39 1 41 -1 42 -1 M END > ZINC02010481 > 10_S_39_12_9_11 > -217.486 > 4.41665e-05 > 1 > 10_S_39_12_9_11 > 10_S_39_12_9_11 > ZINC02010481-461 $$$$ ZINC02013779 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.9598 9.6625 -0.3505 C 0 0 0 0 0 0 3.6549 10.2456 -1.5162 N 0 0 0 0 0 0 2.8577 9.5922 -2.3869 C 0 0 0 0 0 0 2.3645 8.3108 -2.0484 C 0 0 0 0 0 0 2.7749 7.8189 -0.7806 C 0 0 0 0 0 0 3.5777 8.4696 0.1121 N 0 0 0 0 0 0 2.1856 6.5706 -0.6727 N 0 0 0 0 0 0 1.4663 6.4094 -1.8411 C 0 0 0 0 0 0 1.5401 7.4002 -2.6935 N 0 0 0 0 0 0 2.2593 5.6431 0.4507 C 0 0 1 0 0 0 3.1169 5.9224 1.0655 H 0 0 0 0 0 0 0.9730 5.6806 1.3019 C 0 0 0 0 0 0 0.5473 4.2209 1.4844 C 0 0 0 0 0 0 1.0751 3.5086 0.2399 C 0 0 1 0 0 0 0.4165 3.7378 -0.5966 H 0 0 0 0 0 0 2.4336 4.1757 0.0087 C 0 0 0 0 0 0 1.1431 1.9834 0.3762 C 0 0 0 0 0 0 -0.1867 1.5017 0.4843 O 0 0 0 0 0 0 -0.2920 0.0782 0.3127 C 0 0 0 0 0 0 0.8824 -0.9684 1.2928 P 0 0 0 0 0 0 0.8759 -0.4297 2.7091 O 0 0 0 0 0 0 2.5647 10.1929 -3.5431 N 0 0 0 0 0 0 4.6025 10.2302 0.3074 H 0 0 0 0 0 0 0.8805 5.5209 -2.0380 H 0 0 0 0 0 0 0.1779 6.2222 0.7882 H 0 0 0 0 0 0 1.1303 6.1736 2.2615 H 0 0 0 0 0 0 -0.5298 4.0963 1.6013 H 0 0 0 0 0 0 1.0191 3.7961 2.3724 H 0 0 0 0 0 0 3.1723 3.6921 0.6510 H 0 0 0 0 0 0 2.7886 4.0546 -1.0150 H 0 0 0 0 0 0 1.7338 1.7102 1.2517 H 0 0 0 0 0 0 1.6293 1.5567 -0.5028 H 0 0 0 0 0 0 -1.3036 -0.2131 0.5833 H 0 0 0 0 0 0 -0.1693 -0.1712 -0.7385 H 0 0 0 0 0 0 1.9739 9.6919 -4.1908 H 0 0 0 0 0 0 2.9468 11.0999 -3.7472 H 0 0 0 0 0 0 0.3436 -2.3806 1.1967 O 0 5 0 0 0 0 2.2326 -0.8153 0.6175 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 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 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 37 -1 38 -1 M END > ZINC02013779 > 10_S_7_16_12_11 > 14_S_17_16_13_15 > 10.975 > 9.7412e-05 > 1 > 10_S_7_16_12_11 > 14_S_17_16_13_15 > 10_S_7_16_12_11 > 14_S_17_16_13_15 > ZINC02013779-462 $$$$ ZINC02014616 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.9127 1.5228 -3.6821 C 0 0 0 0 0 0 -0.0639 1.0751 -2.4861 C 0 0 0 0 0 0 -0.6757 1.4912 -1.1403 C 0 0 0 0 0 0 0.1733 1.0433 0.0575 C 0 0 0 0 0 0 -0.4663 1.4693 1.2590 O 0 0 0 0 0 0 0.0995 1.1624 2.4516 C 0 0 0 0 0 0 1.2633 0.5204 2.4595 N 0 0 0 0 0 0 1.7128 0.2729 3.6724 C 0 0 0 0 0 0 1.1177 0.7212 4.7590 N 0 3 0 0 0 0 -0.0809 1.2813 4.6545 C 0 0 0 0 0 0 -0.6127 1.5925 3.4851 N 0 0 0 0 0 0 -0.7734 1.6409 5.7777 N 0 0 0 0 0 0 1.4901 0.1424 5.9584 O 0 0 0 0 0 0 0.5431 -1.2235 6.2520 S 0 0 0 0 0 0 1.4834 -2.1334 6.8966 O 0 0 0 0 0 0 -0.5031 -0.5974 7.0699 O 0 0 0 0 0 0 2.8885 -0.4042 3.8096 N 0 0 0 0 0 0 -1.0198 2.6078 -3.7090 H 0 0 0 0 0 0 -0.4542 1.2133 -4.6220 H 0 0 0 0 0 0 -1.9122 1.0882 -3.6441 H 0 0 0 0 0 0 0.9384 1.4955 -2.5805 H 0 0 0 0 0 0 0.0540 -0.0092 -2.5166 H 0 0 0 0 0 0 -1.6776 1.0692 -1.0499 H 0 0 0 0 0 0 -0.7944 2.5753 -1.1136 H 0 0 0 0 0 0 0.2782 -0.0434 0.0501 H 0 0 0 0 0 0 1.1721 1.4781 -0.0145 H 0 0 0 0 0 0 -1.7577 1.7533 5.6235 H 0 0 0 0 0 0 -0.5937 0.9622 6.5324 H 0 0 0 0 0 0 3.0314 -0.7355 4.7566 H 0 0 0 0 0 0 3.0863 -1.0778 3.0895 H 0 0 0 0 0 0 0.0778 -1.5863 4.9046 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 31 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M CHG 2 9 1 31 -1 M END > ZINC02014616 > -385.975 > 0.000122749 > 1 > ZINC02014616-463 $$$$ ZINC02022675 3D Structure written by MMmdl. 32 31 0 0 1 0 999 V2000 -2.4805 -2.3352 -3.1661 C 0 0 0 0 0 0 -0.9961 -2.5277 -2.8124 C 0 0 1 0 0 0 -0.5355 -3.1846 -3.5516 H 0 0 0 0 0 0 -0.2322 -1.1978 -2.8419 C 0 0 0 0 0 0 0.6284 -1.0031 -3.6928 O 0 0 0 0 0 0 -0.4673 -0.3831 -1.8098 N 0 0 0 0 0 0 0.5785 -0.0148 -0.8682 C 0 0 1 0 0 0 1.5788 -0.0732 -1.3042 H 0 0 0 0 0 0 0.3168 1.3724 -0.3145 C 0 0 0 0 0 0 1.2014 2.3832 -0.3294 C 0 0 0 0 0 0 0.9237 3.7702 0.2171 C 0 0 0 0 0 0 1.9267 4.1856 1.3110 C 0 0 0 0 0 0 1.6805 5.6017 1.8413 C 0 0 0 0 0 0 0.6984 6.2420 1.4043 O 0 0 0 0 0 0 0.3717 -1.1207 0.1843 C 0 0 0 0 0 0 -0.8391 -1.3155 0.4744 O 0 0 0 0 0 0 -2.5855 -1.8554 -4.1408 H 0 0 0 0 0 0 -3.0082 -3.2877 -3.2135 H 0 0 0 0 0 0 -2.9913 -1.7033 -2.4373 H 0 0 0 0 0 0 -1.2473 -0.6205 -1.2042 H 0 0 0 0 0 0 -0.6560 1.5309 0.1285 H 0 0 0 0 0 0 2.1809 2.2330 -0.7593 H 0 0 0 0 0 0 0.9672 4.4837 -0.6067 H 0 0 0 0 0 0 -0.0913 3.8212 0.6138 H 0 0 0 0 0 0 1.8738 3.4987 2.1549 H 0 0 0 0 0 0 2.9459 4.1470 0.9285 H 0 0 0 0 0 0 -1.1742 -2.5426 -0.7397 H 0 0 0 0 0 0 -1.1677 -4.0947 -1.3792 H 0 0 0 0 0 0 2.4990 6.0227 2.6859 O 0 5 0 0 0 0 1.1101 -2.1136 0.0005 O 0 5 0 0 0 0 -0.8298 -3.1597 -1.4872 N 0 3 0 0 0 0 0.1568 -3.0865 -1.2088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 27 31 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 M CHG 3 29 -1 30 -1 31 1 M END > ZINC02022675 > 2_S_31_4_1_3 > 7_S_6_15_9_8 > -141.021 > 7.82155e-05 > 1 > 2_S_31_4_1_3 > 7_S_6_15_9_8 > 2_S_31_4_1_3 > 7_S_6_15_9_8 > ZINC02022675-464 $$$$ ZINC02028996 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -5.9354 4.0777 -3.0489 C 0 0 0 0 0 0 -5.1610 3.3118 -1.9595 C 0 0 0 0 0 0 -4.9907 1.8453 -2.4100 C 0 0 0 0 0 0 -4.0461 1.0185 -1.5284 C 0 0 0 0 0 0 -4.2365 -0.1976 -1.4881 O 0 0 0 0 0 0 -2.9279 1.6795 -0.8053 C 0 0 0 0 0 0 -2.0616 0.9059 -0.1032 C 0 0 0 0 0 0 -0.8639 1.3468 0.6037 C 0 0 0 0 0 0 0.2828 1.6558 -0.0765 C 0 0 0 0 0 0 0.2942 1.5363 -1.4612 N 0 0 0 0 0 0 1.3913 1.0474 -2.2706 C 0 0 0 0 0 0 0.9826 -0.3033 -2.8680 C 0 0 0 0 0 0 -0.3054 -0.1663 -3.4532 O 0 0 0 0 0 0 1.4291 2.0802 0.5773 N 0 0 0 0 0 0 2.1751 3.2657 0.1914 C 0 0 0 0 0 0 1.5796 4.5113 0.8593 C 0 0 0 0 0 0 1.6366 4.3561 2.2638 O 0 0 0 0 0 0 -0.9883 1.4321 2.0570 N 0 3 0 0 0 0 -0.2679 2.1962 2.6989 O 0 0 0 0 0 0 -1.8378 0.7351 2.6053 O 0 5 0 0 0 0 -2.8304 3.1679 -0.8715 C 0 0 0 0 0 0 -2.0304 3.8288 -0.2102 O 0 0 0 0 0 0 -3.7609 3.9439 -1.8100 C 0 0 0 0 0 0 -5.9673 3.4052 -0.6419 C 0 0 0 0 0 0 -6.9285 3.6539 -3.2060 H 0 0 0 0 0 0 -6.0681 5.1271 -2.7814 H 0 0 0 0 0 0 -5.4156 4.0507 -4.0077 H 0 0 0 0 0 0 -4.5948 1.8097 -3.4254 H 0 0 0 0 0 0 -5.9602 1.3467 -2.4423 H 0 0 0 0 0 0 -2.2250 -0.1611 -0.0804 H 0 0 0 0 0 0 -0.5578 1.2023 -1.9039 H 0 0 0 0 0 0 1.5928 1.7701 -3.0621 H 0 0 0 0 0 0 2.3039 0.9466 -1.6814 H 0 0 0 0 0 0 1.7083 -0.6282 -3.6151 H 0 0 0 0 0 0 0.9483 -1.0686 -2.0906 H 0 0 0 0 0 0 -0.5460 -0.9925 -3.8495 H 0 0 0 0 0 0 1.3716 2.0323 1.5919 H 0 0 0 0 0 0 3.2182 3.1427 0.4850 H 0 0 0 0 0 0 2.1630 3.3864 -0.8922 H 0 0 0 0 0 0 2.1482 5.3970 0.5738 H 0 0 0 0 0 0 0.5474 4.6738 0.5437 H 0 0 0 0 0 0 0.9167 3.7920 2.5283 H 0 0 0 0 0 0 -3.2683 4.0053 -2.7808 H 0 0 0 0 0 0 -3.8476 4.9678 -1.4441 H 0 0 0 0 0 0 -5.4934 2.8790 0.1874 H 0 0 0 0 0 0 -6.0942 4.4428 -0.3292 H 0 0 0 0 0 0 -6.9654 2.9802 -0.7584 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 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02028996 > 43.5959 > 5.14562e-05 > 1 > ZINC02028996-465 $$$$ ZINC02029048 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.3279 -6.0772 2.7778 C 0 0 0 0 0 0 0.7022 -6.4231 1.6273 N 0 0 0 0 0 0 0.3085 -5.4176 0.8189 C 0 0 0 0 0 0 0.5300 -4.0570 1.1480 C 0 0 0 0 0 0 0.2521 -2.8898 0.5755 N 0 0 0 0 0 0 0.7365 -1.9899 1.4460 C 0 0 0 0 0 0 1.3111 -2.4931 2.5495 N 0 0 0 0 0 0 1.1990 -3.8064 2.3740 C 0 0 0 0 0 0 1.6075 -4.8196 3.1981 N 0 0 0 0 0 0 2.3015 -4.5730 4.4599 C 0 0 0 0 0 0 1.3295 -4.3939 5.6420 C 0 0 1 0 0 0 0.8371 -5.3441 5.8588 H 0 0 0 0 0 0 2.0196 -3.8752 6.9123 C 0 0 0 0 0 0 0.9802 -3.5886 7.8158 O 0 0 0 0 0 0 0.3280 -3.4546 5.2917 O 0 0 0 0 0 0 0.6540 -0.6739 1.2468 N 0 0 0 0 0 0 0.2577 -0.0056 0.0235 C 0 0 0 0 0 0 0.0228 1.4796 0.3117 C 0 0 0 0 0 0 1.1815 1.9993 0.9406 O 0 0 0 0 0 0 -0.3122 -5.7621 -0.3170 N 0 0 0 0 0 0 1.6309 -6.8989 3.4123 H 0 0 0 0 0 0 2.9898 -5.3956 4.6629 H 0 0 0 0 0 0 2.9286 -3.6864 4.3457 H 0 0 0 0 0 0 2.7052 -4.6111 7.3345 H 0 0 0 0 0 0 2.5839 -2.9632 6.7116 H 0 0 0 0 0 0 0.2663 -3.3039 7.2489 H 0 0 0 0 0 0 0.6562 -2.9646 4.5455 H 0 0 0 0 0 0 1.1370 -0.0570 1.8890 H 0 0 0 0 0 0 -0.6464 -0.4643 -0.3803 H 0 0 0 0 0 0 1.0451 -0.1314 -0.7212 H 0 0 0 0 0 0 -0.1768 2.0217 -0.6140 H 0 0 0 0 0 0 -0.8420 1.6155 0.9635 H 0 0 0 0 0 0 1.0550 2.9240 1.0947 H 0 0 0 0 0 0 -0.6831 -5.0477 -0.9279 H 0 0 0 0 0 0 -0.5375 -6.7238 -0.5179 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02029048 > 11_S_15_13_10_12 > -40.0055 > 6.5546e-05 > 1 > 11_S_15_13_10_12 > 11_S_15_13_10_12 > ZINC02029048-466 $$$$ ZINC02046933 3D Structure written by MMmdl. 31 30 0 0 1 0 999 V2000 -0.0381 -1.4530 -6.9866 C 0 0 0 0 0 0 0.3860 -0.5462 -5.8408 C 0 0 0 0 0 0 0.6029 0.6450 -6.0472 O 0 0 0 0 0 0 0.4962 -1.1168 -4.6405 N 0 0 0 0 0 0 0.8903 -0.4586 -3.4042 C 0 0 0 0 0 0 0.1887 -1.1720 -2.2313 C 0 0 2 0 0 0 -0.8787 -0.9553 -2.2916 H 0 0 0 0 0 0 0.6835 -0.7843 -0.8167 C 0 0 2 0 0 0 0.3786 -1.5776 -0.1302 H 0 0 0 0 0 0 0.1126 0.5254 -0.2555 C 0 0 1 0 0 0 -0.9629 0.5742 -0.4341 H 0 0 0 0 0 0 0.3833 0.7115 1.2463 C 0 0 0 0 0 0 -0.0323 2.0293 1.5362 O 0 0 0 0 0 0 0.7550 1.5928 -0.9283 O 0 0 0 0 0 0 2.0907 -0.6035 -0.8105 O 0 0 0 0 0 0 2.9496 -1.9274 -0.2485 S 0 0 0 0 0 0 4.3416 -1.4831 -0.3723 O 0 0 0 0 0 0 2.4482 -2.0722 1.1241 O 0 0 0 0 0 0 0.2996 -2.5753 -2.4094 O 0 0 0 0 0 0 -0.0977 -0.8875 -7.9166 H 0 0 0 0 0 0 0.6846 -2.2577 -7.1200 H 0 0 0 0 0 0 -1.0169 -1.8877 -6.7851 H 0 0 0 0 0 0 0.2906 -2.0998 -4.5123 H 0 0 0 0 0 0 0.6346 0.6021 -3.4188 H 0 0 0 0 0 0 1.9751 -0.5287 -3.3138 H 0 0 0 0 0 0 -0.1623 -0.0138 1.8510 H 0 0 0 0 0 0 1.4450 0.5984 1.4748 H 0 0 0 0 0 0 0.2081 2.5063 0.7459 H 0 0 0 0 0 0 1.6559 1.2869 -1.0151 H 0 0 0 0 0 0 1.1597 -2.8374 -2.0379 H 0 0 0 0 0 0 2.5398 -2.9870 -1.1828 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 31 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02046933 > 6_R_19_8_5_7 > 8_R_15_10_6_9 > 10_R_14_8_12_11 > -82.6147 > 6.25032e-05 > 1 > 6_R_19_8_5_7 > 8_R_15_10_6_9 > 10_R_14_8_12_11 > 6_R_19_8_5_7 > 8_R_15_10_6_9 > 10_R_14_8_12_11 > ZINC02046933-467 $$$$ ZINC02047362 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.2848 -7.5319 -4.2888 C 0 0 0 0 0 0 4.4440 -7.6637 -2.1294 C 0 0 0 0 0 0 3.6480 -5.4743 -2.9892 C 0 0 0 0 0 0 3.3856 -4.7617 -1.6503 C 0 0 0 0 0 0 3.5502 -2.9765 -1.8636 S 0 0 0 0 0 0 3.2154 -2.3897 -0.1746 C 0 0 0 0 0 0 3.3143 -0.8736 -0.1360 C 0 0 0 0 0 0 4.5931 -0.2872 -0.2522 C 0 0 0 0 0 0 4.7491 1.1104 -0.2289 C 0 0 0 0 0 0 3.6227 1.9373 -0.0890 C 0 0 0 0 0 0 2.3424 1.3628 0.0289 C 0 0 0 0 0 0 2.1705 -0.0458 0.0080 C 0 0 0 0 0 0 0.8843 -0.6125 0.1313 N 0 0 0 0 0 0 -0.1335 0.1791 0.2658 C 0 0 0 0 0 0 -0.0360 1.5684 0.2901 N 0 0 0 0 0 0 -0.8507 2.1461 0.3931 H 0 0 0 0 0 0 1.1269 2.2265 0.1800 C 0 0 0 0 0 0 1.1882 3.4546 0.2027 O 0 0 0 0 0 0 -1.4231 -0.2789 0.4007 N 0 0 0 0 0 0 5.9676 1.6535 -0.3402 N 0 0 0 0 0 0 4.2013 -7.4118 -4.8699 H 0 0 0 0 0 0 3.0592 -8.5983 -4.2330 H 0 0 0 0 0 0 2.4716 -7.0587 -4.8423 H 0 0 0 0 0 0 4.4575 -7.3230 -1.0938 H 0 0 0 0 0 0 4.2371 -8.7351 -2.1074 H 0 0 0 0 0 0 5.4450 -7.5263 -2.5429 H 0 0 0 0 0 0 2.9760 -5.0407 -3.7329 H 0 0 0 0 0 0 4.6609 -5.2615 -3.3376 H 0 0 0 0 0 0 4.0921 -5.0746 -0.8811 H 0 0 0 0 0 0 2.3802 -4.9720 -1.2826 H 0 0 0 0 0 0 3.9500 -2.8089 0.5133 H 0 0 0 0 0 0 2.2391 -2.7435 0.1545 H 0 0 0 0 0 0 5.4582 -0.9226 -0.3675 H 0 0 0 0 0 0 3.7275 3.0132 -0.0711 H 0 0 0 0 0 0 -2.2433 0.2938 0.5231 H 0 0 0 0 0 0 -1.6280 -1.2660 0.4163 H 0 0 0 0 0 0 6.1018 2.6526 -0.2673 H 0 0 0 0 0 0 6.8053 1.0922 -0.3692 H 0 0 0 0 0 0 3.4247 -6.9435 -2.9339 N 0 3 0 0 0 0 2.5321 -7.0826 -2.4783 H 0 0 0 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 39 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 39 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 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 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 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC02047362 > -18.1073 > 7.63335e-05 > 1 > ZINC02047362-468 $$$$ ZINC02057753 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -0.9898 0.5030 -1.9575 C 0 0 0 0 0 0 -1.4538 1.9511 -2.0299 C 0 0 0 0 0 0 -2.6028 2.2003 -2.3906 O 0 0 0 0 0 0 -0.5349 2.8772 -1.7195 N 0 0 0 0 0 0 -0.6998 4.2786 -1.6230 C 0 0 0 0 0 0 0.4319 5.0783 -1.8830 C 0 0 0 0 0 0 0.3939 6.4628 -1.6425 C 0 0 0 0 0 0 -0.7753 7.0427 -1.1175 C 0 0 0 0 0 0 -1.9310 6.2663 -0.9044 C 0 0 0 0 0 0 -1.8953 4.8807 -1.1615 C 0 0 0 0 0 0 -0.7400 8.7475 -0.5855 S 0 0 0 0 0 0 0.4131 9.4121 -1.2151 O 0 0 0 0 0 0 -2.0896 9.3129 -0.7475 O 0 0 0 0 0 0 -0.3386 8.5709 1.4877 S 0 0 0 0 0 0 1.0800 7.4319 1.6344 C 0 0 0 0 0 0 0.6406 5.9644 1.8440 C 0 0 1 0 0 0 -0.0745 5.6585 1.0848 H 0 0 0 0 0 0 1.8154 4.9867 1.7506 C 0 0 0 0 0 0 2.3343 4.6356 2.8375 O 0 0 0 0 0 0 0.0571 5.7464 3.1561 N 0 0 0 0 0 0 -1.2351 5.7379 3.4812 C 0 0 0 0 0 0 -2.1342 6.0536 2.7040 O 0 0 0 0 0 0 -1.5725 5.3033 4.8992 C 0 0 0 0 0 0 -1.8215 -0.1730 -2.1561 H 0 0 0 0 0 0 -0.2107 0.3157 -2.6959 H 0 0 0 0 0 0 -0.5971 0.2788 -0.9655 H 0 0 0 0 0 0 0.3951 2.5510 -1.4981 H 0 0 0 0 0 0 1.3650 4.6288 -2.1909 H 0 0 0 0 0 0 1.2839 7.0593 -1.7762 H 0 0 0 0 0 0 -2.8123 6.7227 -0.4780 H 0 0 0 0 0 0 -2.7649 4.2826 -0.9313 H 0 0 0 0 0 0 1.6925 7.5206 0.7367 H 0 0 0 0 0 0 1.7070 7.7499 2.4669 H 0 0 0 0 0 0 0.7609 5.3158 3.7528 H 0 0 0 0 0 0 -2.6517 5.3026 5.0505 H 0 0 0 0 0 0 -1.1972 4.2970 5.0843 H 0 0 0 0 0 0 -1.1223 5.9852 5.6200 H 0 0 0 0 0 0 2.1674 4.6030 0.6159 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 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 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC02057753 > 16_R_20_15_18_17 > -59.4007 > 0.00013112 > 1 > 16_R_20_15_18_17 > 16_R_20_15_18_17 > ZINC02057753-469 $$$$ ZINC02087242 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -3.0397 3.8760 1.3551 C 0 0 0 0 0 0 -2.4562 3.8845 -0.0641 C 0 0 1 0 0 0 -3.2595 3.6563 -0.7689 H 0 0 0 0 0 0 -1.9519 5.3138 -0.3388 C 0 0 1 0 0 0 -1.8028 5.4794 -1.4077 H 0 0 0 0 0 0 -2.9804 6.3052 0.2429 C 0 0 2 0 0 0 -2.4760 7.2191 0.5604 H 0 0 0 0 0 0 -3.7345 5.5077 1.6923 S 0 0 0 0 0 0 -4.0560 6.6822 -0.7954 C 0 0 0 0 0 0 -5.0194 7.7856 -0.3261 C 0 0 0 0 0 0 -6.0293 8.1778 -1.4166 C 0 0 0 0 0 0 -6.9994 9.2871 -0.9639 C 0 0 0 0 0 0 -8.0004 9.6892 -2.0511 C 0 0 0 0 0 0 -7.9535 9.1000 -3.1536 O 0 0 0 0 0 0 -0.6952 5.4615 0.3009 O 0 0 0 0 0 0 -1.3888 2.8879 -0.1817 N 0 0 0 0 0 0 -0.9030 2.4763 -1.3484 C 0 0 0 0 0 0 -1.2525 2.9021 -2.4344 O 0 0 0 0 0 0 0.0354 1.5593 -1.2335 N 0 0 0 0 0 0 -3.7952 3.1008 1.4851 H 0 0 0 0 0 0 -2.2571 3.7085 2.0956 H 0 0 0 0 0 0 -3.5643 7.0274 -1.7058 H 0 0 0 0 0 0 -4.6278 5.7978 -1.0785 H 0 0 0 0 0 0 -5.5630 7.4560 0.5599 H 0 0 0 0 0 0 -4.4511 8.6675 -0.0290 H 0 0 0 0 0 0 -5.5002 8.5133 -2.3099 H 0 0 0 0 0 0 -6.6073 7.3031 -1.7188 H 0 0 0 0 0 0 -7.5671 8.9637 -0.0923 H 0 0 0 0 0 0 -6.4475 10.1804 -0.6745 H 0 0 0 0 0 0 -0.1430 4.7828 -0.0552 H 0 0 0 0 0 0 -1.0404 2.5103 0.6817 H 0 0 0 0 0 0 0.4206 1.2303 -2.1049 H 0 0 0 0 0 0 0.3325 1.1826 -0.3527 H 0 0 0 0 0 0 -8.8049 10.5953 -1.7482 O 0 5 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC02087242 > 2_R_16_1_4_3 > 4_S_15_6_2_5 > 6_R_8_4_9_7 > -73.4162 > 0.000146431 > 1 > 2_R_16_1_4_3 > 4_S_15_6_2_5 > 6_R_8_4_9_7 > 2_R_16_1_4_3 > 4_S_15_6_2_5 > 6_R_8_4_9_7 > ZINC02087242-470 $$$$ ZINC02093496 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 2.0964 0.5208 -0.0283 C 0 0 0 0 0 0 0.9116 1.4609 -0.1140 C 0 0 0 0 0 0 -0.3598 1.0360 0.3048 C 0 0 0 0 0 0 -1.4742 1.8996 0.2336 C 0 0 0 0 0 0 -1.3131 3.2269 -0.2713 C 0 0 0 0 0 0 -0.0180 3.6477 -0.6997 C 0 0 0 0 0 0 1.0770 2.7622 -0.6149 C 0 0 0 0 0 0 0.2583 5.0411 -1.2477 C 0 0 0 0 0 0 -2.7209 4.3909 -0.4227 S 0 0 0 0 0 0 -3.9677 3.8008 0.0831 O 0 0 0 0 0 0 -2.3119 5.7229 0.0427 O 0 0 0 0 0 0 -2.9201 4.5112 -2.1129 N 0 0 1 0 0 0 -3.4227 3.3459 -2.8295 C 0 0 0 0 0 0 -3.8862 3.7065 -4.2338 C 0 0 0 0 0 0 -4.3713 4.8169 -4.4452 O 0 0 0 0 0 0 -3.7259 2.7889 -5.1886 N 0 0 0 0 0 0 -4.1011 2.9492 -6.5835 C 0 0 0 0 0 0 -3.1508 2.1152 -7.4521 C 0 0 0 0 0 0 -3.0181 0.8170 -6.8943 O 0 0 0 0 0 0 -2.8025 1.3395 0.7165 C 0 0 0 0 0 0 2.1882 -0.0546 -0.9497 H 0 0 0 0 0 0 3.0233 1.0743 0.1252 H 0 0 0 0 0 0 1.9819 -0.1762 0.8025 H 0 0 0 0 0 0 -0.4779 0.0325 0.6883 H 0 0 0 0 0 0 2.0575 3.0848 -0.9349 H 0 0 0 0 0 0 -0.4307 5.3051 -2.0483 H 0 0 0 0 0 0 0.1762 5.7861 -0.4560 H 0 0 0 0 0 0 1.2650 5.1158 -1.6586 H 0 0 0 0 0 0 -3.5112 5.3136 -2.3356 H 0 0 0 0 0 0 -2.6474 2.5798 -2.8593 H 0 0 0 0 0 0 -4.2768 2.9279 -2.2952 H 0 0 0 0 0 0 -3.3103 1.8919 -4.9751 H 0 0 0 0 0 0 -5.1291 2.6057 -6.7061 H 0 0 0 0 0 0 -4.0741 3.9966 -6.8913 H 0 0 0 0 0 0 -3.5282 2.0495 -8.4739 H 0 0 0 0 0 0 -2.1676 2.5867 -7.5000 H 0 0 0 0 0 0 -2.4937 0.2871 -7.4782 H 0 0 0 0 0 0 -3.1869 1.9263 1.5514 H 0 0 0 0 0 0 -3.5379 1.3353 -0.0880 H 0 0 0 0 0 0 -2.7041 0.3122 1.0672 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 20 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 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 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 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC02093496 > -26.8931 > 6.00406e-05 > 1 > 12_R_9_13_29 > 12_R_9_13_29 > ZINC02093496-471 $$$$ ZINC02093547 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 3.0496 -3.8105 -2.6584 C 0 0 0 0 0 0 2.5630 -2.3625 -2.5080 C 0 0 0 0 0 0 2.7781 -1.5396 -3.7847 C 0 0 0 0 0 0 1.1415 -2.3444 -2.1535 N 0 0 2 0 0 0 0.6876 -2.1453 -0.5093 S 0 0 0 0 0 0 1.5714 -3.0048 0.2913 O 0 0 0 0 0 0 -0.7718 -2.3001 -0.4577 O 0 0 0 0 0 0 1.1022 -0.4323 -0.1900 C 0 0 0 0 0 0 0.6142 0.5669 -1.0509 C 0 0 0 0 0 0 0.9569 1.9137 -0.8194 C 0 0 0 0 0 0 1.7877 2.2705 0.2637 C 0 0 0 0 0 0 2.2771 1.2517 1.1219 C 0 0 0 0 0 0 1.9358 -0.0968 0.8928 C 0 0 0 0 0 0 2.0702 3.6097 0.4121 O 0 0 0 0 0 0 2.9277 4.0032 1.4843 C 0 0 0 0 0 0 3.1244 5.5210 1.4591 C 0 0 0 0 0 0 3.8543 6.0632 2.2854 O 0 0 0 0 0 0 2.4712 6.2022 0.5092 N 0 0 0 0 0 0 2.5406 7.6443 0.3031 C 0 0 0 0 0 0 3.6323 8.0114 -0.7150 C 0 0 0 0 0 0 3.7459 9.5253 -0.9361 C 0 0 0 0 0 0 4.7191 9.7798 -1.9273 O 0 0 0 0 0 0 4.1143 -3.8418 -2.8924 H 0 0 0 0 0 0 2.9060 -4.3736 -1.7349 H 0 0 0 0 0 0 2.5215 -4.3347 -3.4556 H 0 0 0 0 0 0 3.1303 -1.8912 -1.7027 H 0 0 0 0 0 0 2.4461 -0.5095 -3.6492 H 0 0 0 0 0 0 3.8334 -1.5086 -4.0579 H 0 0 0 0 0 0 2.2294 -1.9576 -4.6295 H 0 0 0 0 0 0 0.6262 -3.1334 -2.5396 H 0 0 0 0 0 0 -0.0188 0.2886 -1.8809 H 0 0 0 0 0 0 0.5795 2.6806 -1.4800 H 0 0 0 0 0 0 2.9161 1.4744 1.9629 H 0 0 0 0 0 0 2.3085 -0.8765 1.5414 H 0 0 0 0 0 0 2.4947 3.7267 2.4467 H 0 0 0 0 0 0 3.9049 3.5269 1.3924 H 0 0 0 0 0 0 1.9012 5.6452 -0.1124 H 0 0 0 0 0 0 1.5685 7.9881 -0.0515 H 0 0 0 0 0 0 2.7211 8.1548 1.2516 H 0 0 0 0 0 0 4.5950 7.6273 -0.3733 H 0 0 0 0 0 0 3.4245 7.5200 -1.6665 H 0 0 0 0 0 0 2.7896 9.9422 -1.2555 H 0 0 0 0 0 0 4.0301 10.0258 -0.0089 H 0 0 0 0 0 0 4.8341 10.7147 -2.0184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 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 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC02093547 > -10.0612 > 6.43167e-05 > 1 > 4_R_5_2_30 > 4_R_5_2_30 > ZINC02093547-472 $$$$ ZINC02095865 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.1494 -4.4402 -0.8644 C 0 0 0 0 0 0 -3.9021 -4.2930 0.4756 C 0 0 0 0 0 0 -5.2965 -4.4138 0.2295 O 0 0 0 0 0 0 -5.7471 -3.3396 -0.5816 C 0 0 0 0 0 0 -5.1159 -3.4940 -1.9747 C 0 0 0 0 0 0 -2.9087 -3.6113 -3.1764 C 0 0 0 0 0 0 -3.2483 -2.5811 -4.2922 C 0 0 0 0 0 0 -2.2211 -1.4497 -4.4902 C 0 0 0 0 0 0 -2.1166 -0.6310 -3.3009 N 0 0 0 0 0 0 -1.2070 0.3140 -3.0571 C 0 0 0 0 0 0 -0.4249 0.7466 -3.9008 O 0 0 0 0 0 0 -1.2152 0.7691 -1.5970 C 0 0 2 0 0 0 -2.2351 1.0990 -1.3869 H 0 0 0 0 0 0 -0.2735 1.9097 -1.1264 C 0 0 1 0 0 0 -0.5174 2.9100 -1.4847 H 0 0 0 0 0 0 -0.4364 1.7033 0.3906 C 0 0 0 0 0 0 0.1356 0.2779 0.3652 C 0 0 1 0 0 0 0.2447 -0.2067 1.3366 H 0 0 0 0 0 0 -0.8046 -0.4148 -0.6591 C 0 0 1 0 0 0 -0.2327 -1.1740 -1.1963 H 0 0 0 0 0 0 -2.0159 -1.1580 -0.0887 C 0 0 0 0 0 0 -3.0522 -1.2123 -0.7994 O 0 0 0 0 0 0 1.4288 0.5537 -0.3771 C 0 0 0 0 0 0 1.1799 1.5051 -1.2807 C 0 0 0 0 0 0 -3.2697 -5.4569 -1.2399 H 0 0 0 0 0 0 -2.0835 -4.2842 -0.6875 H 0 0 0 0 0 0 -3.7127 -3.3508 0.9815 H 0 0 0 0 0 0 -3.5921 -5.0790 1.1643 H 0 0 0 0 0 0 -5.5042 -2.3736 -0.1333 H 0 0 0 0 0 0 -6.8336 -3.3889 -0.6566 H 0 0 0 0 0 0 -5.4885 -2.6775 -2.5893 H 0 0 0 0 0 0 -5.4431 -4.4269 -2.4355 H 0 0 0 0 0 0 -3.1215 -4.6115 -3.5568 H 0 0 0 0 0 0 -1.8337 -3.5903 -2.9870 H 0 0 0 0 0 0 -4.2392 -2.1472 -4.1880 H 0 0 0 0 0 0 -3.2886 -3.1261 -5.2363 H 0 0 0 0 0 0 -2.5106 -0.8141 -5.3287 H 0 0 0 0 0 0 -1.2388 -1.8598 -4.7329 H 0 0 0 0 0 0 -2.6611 -0.8615 -2.4633 H 0 0 0 0 0 0 -1.4681 1.7549 0.7452 H 0 0 0 0 0 0 0.1683 2.3925 0.9836 H 0 0 0 0 0 0 2.3507 0.0121 -0.2246 H 0 0 0 0 0 0 1.8529 1.9097 -2.0225 H 0 0 0 0 0 0 -3.6320 -3.4620 -1.8778 N 0 3 0 0 0 0 -3.3879 -2.5360 -1.4630 H 0 0 0 0 0 0 -1.8501 -1.8808 0.9085 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 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 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 2 44 1 46 -1 M END > ZINC02095865 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > -31.9521 > 0.000121248 > 1 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > ZINC02095865-473 $$$$ ZINC02097677 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.0452 6.0807 1.7901 C 0 0 0 0 0 0 0.0769 5.0837 1.5647 C 0 0 0 0 0 0 0.0143 4.4377 0.3153 C 0 0 0 0 0 0 0.9170 4.7821 -0.7166 C 0 0 0 0 0 0 1.8819 5.7816 -0.4789 C 0 0 0 0 0 0 1.9588 6.4390 0.7667 C 0 0 0 0 0 0 2.9345 7.4014 0.9047 O 0 0 0 0 0 0 3.0366 8.0839 2.1544 C 0 0 0 0 0 0 4.1736 9.1077 2.1074 C 0 0 0 0 0 0 4.4157 9.7964 3.0970 O 0 0 0 0 0 0 4.8618 9.2028 0.9653 N 0 0 0 0 0 0 5.9716 10.1127 0.7297 C 0 0 0 0 0 0 6.5062 9.9335 -0.6949 C 0 0 0 0 0 0 7.6859 10.8715 -1.0071 C 0 0 0 0 0 0 8.2188 10.6920 -2.4290 C 0 0 0 0 0 0 7.6714 9.8418 -3.1651 O 0 0 0 0 0 0 0.8760 4.1610 -1.9551 O 0 0 0 0 0 0 -0.0309 3.1739 -2.2797 C 0 0 0 0 0 0 -0.0511 2.6350 -3.3847 O 0 0 0 0 0 0 -0.9762 2.8147 -1.1964 C 0 0 0 0 0 0 -0.9542 3.3962 -0.0046 C 0 0 0 0 0 0 -2.0133 2.8583 0.9217 C 0 0 0 0 0 0 -2.7365 1.7879 0.0614 C 0 0 0 0 0 0 -2.0474 1.7671 -1.3285 C 0 0 0 0 0 0 1.0656 6.5558 2.7591 H 0 0 0 0 0 0 -0.6128 4.8205 2.3528 H 0 0 0 0 0 0 2.5749 6.0494 -1.2638 H 0 0 0 0 0 0 2.1094 8.6120 2.3813 H 0 0 0 0 0 0 3.2428 7.3797 2.9616 H 0 0 0 0 0 0 4.5851 8.5922 0.2094 H 0 0 0 0 0 0 5.6389 11.1408 0.8818 H 0 0 0 0 0 0 6.7621 9.9197 1.4568 H 0 0 0 0 0 0 6.8263 8.9011 -0.8455 H 0 0 0 0 0 0 5.7090 10.1158 -1.4175 H 0 0 0 0 0 0 7.3875 11.9127 -0.8913 H 0 0 0 0 0 0 8.5094 10.6930 -0.3168 H 0 0 0 0 0 0 -1.5562 2.4218 1.8106 H 0 0 0 0 0 0 -2.6910 3.6555 1.2295 H 0 0 0 0 0 0 -2.6737 0.8073 0.5350 H 0 0 0 0 0 0 -3.7959 2.0273 -0.0396 H 0 0 0 0 0 0 -1.6017 0.7972 -1.5526 H 0 0 0 0 0 0 -2.7354 2.0297 -2.1331 H 0 0 0 0 0 0 9.1781 11.4229 -2.7509 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 21 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 27 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 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M CHG 1 43 -1 M END > ZINC02097677 > 2.70382 > 3.68446e-05 > 1 > ZINC02097677-474 $$$$ ZINC02098866 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.1444 2.5351 0.2162 C 0 0 0 0 0 0 1.9215 1.6281 0.0918 C 0 0 0 0 0 0 2.1792 0.1778 0.0400 C 0 0 0 0 0 0 3.4753 -0.3773 0.1056 C 0 0 0 0 0 0 3.6609 -1.7701 0.0618 C 0 0 0 0 0 0 2.5519 -2.6434 -0.0499 C 0 0 0 0 0 0 1.2526 -2.0856 -0.1196 C 0 0 0 0 0 0 1.0685 -0.6823 -0.0677 C 0 0 0 0 0 0 -0.2110 -0.1798 -0.1231 O 0 0 0 0 0 0 -0.5104 1.1525 -0.0771 C 0 0 0 0 0 0 -1.6859 1.5089 -0.1612 O 0 0 0 0 0 0 0.6468 2.0931 0.0431 C 0 0 0 0 0 0 0.2871 3.5761 0.1257 C 0 0 0 0 0 0 0.3652 4.1688 1.5393 C 0 0 0 0 0 0 -0.1188 3.4939 2.4564 O 0 0 0 0 0 0 1.0883 5.2979 1.7529 N 0 0 0 0 0 0 1.6584 5.5520 3.0951 C 0 0 0 0 0 0 3.1878 5.4811 3.1236 C 0 0 0 0 0 0 3.7282 4.3831 2.8596 O 0 0 0 0 0 0 1.1806 6.4576 0.8261 C 0 0 0 0 0 0 0.0743 6.6435 -0.2255 C 0 0 0 0 0 0 -1.0677 6.9471 0.1825 O 0 0 0 0 0 0 0.0316 -2.9857 -0.2354 C 0 0 0 0 0 0 2.6721 -4.0183 -0.0925 O 0 0 0 0 0 0 3.9644 -4.5863 0.0578 C 0 0 0 0 0 0 3.8153 2.4015 -0.6311 H 0 0 0 0 0 0 2.9100 3.5965 0.2688 H 0 0 0 0 0 0 3.6882 2.3094 1.1344 H 0 0 0 0 0 0 4.3429 0.2580 0.2015 H 0 0 0 0 0 0 4.6729 -2.1374 0.1214 H 0 0 0 0 0 0 0.9596 4.1018 -0.5482 H 0 0 0 0 0 0 -0.7093 3.7803 -0.2662 H 0 0 0 0 0 0 1.3417 6.5324 3.4487 H 0 0 0 0 0 0 1.3024 4.8509 3.8491 H 0 0 0 0 0 0 1.2279 7.3876 1.3909 H 0 0 0 0 0 0 2.1342 6.3812 0.3041 H 0 0 0 0 0 0 -0.6325 -2.6235 -1.0204 H 0 0 0 0 0 0 0.2889 -4.0164 -0.4747 H 0 0 0 0 0 0 -0.5195 -2.9804 0.7049 H 0 0 0 0 0 0 3.8833 -5.6728 0.0385 H 0 0 0 0 0 0 4.6263 -4.2908 -0.7573 H 0 0 0 0 0 0 4.4147 -4.3064 1.0112 H 0 0 0 0 0 0 3.8061 6.5138 3.4679 O 0 5 0 0 0 0 0.3822 6.4748 -1.4270 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 2 43 -1 44 -1 M END > ZINC02098866 > 8.03734 > 5.68235e-05 > 1 > ZINC02098866-475 $$$$ ZINC02100696 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.2932 0.4997 1.6037 C 0 0 0 0 0 0 2.1748 0.9612 0.8734 C 0 0 0 0 0 0 1.3709 0.0058 0.2352 C 0 0 0 0 0 0 1.6536 -1.3415 0.3085 C 0 0 0 0 0 0 2.7578 -1.8268 1.0277 C 0 0 0 0 0 0 3.5904 -0.8865 1.6953 C 0 0 0 0 0 0 4.7490 -1.2449 2.4405 N 0 0 0 0 0 0 5.1114 -2.4451 2.9195 C 0 0 0 0 0 0 4.4576 -3.4774 2.8128 O 0 0 0 0 0 0 6.2852 -2.3934 3.5557 N 0 0 0 0 0 0 6.9175 -3.5421 4.1892 C 0 0 0 0 0 0 8.2444 -3.1227 4.8373 C 0 0 0 0 0 0 8.9683 -4.2855 5.5273 C 0 0 0 0 0 0 10.2909 -3.8364 6.1678 C 0 0 0 0 0 0 11.0431 -4.9833 6.8704 C 0 0 0 0 0 0 12.3597 -4.5291 7.5075 C 0 0 0 0 0 0 12.6880 -3.3262 7.4050 O 0 0 0 0 0 0 0.7279 -2.0375 -0.4000 O 0 0 0 0 0 0 -0.1583 -1.0808 -0.9193 C 0 0 0 0 0 0 0.2591 0.1991 -0.5182 O 0 0 0 0 0 0 3.9209 1.2247 2.1006 H 0 0 0 0 0 0 1.9436 2.0135 0.8057 H 0 0 0 0 0 0 2.9451 -2.8898 1.0484 H 0 0 0 0 0 0 5.3610 -0.4825 2.6702 H 0 0 0 0 0 0 6.7869 -1.5241 3.6122 H 0 0 0 0 0 0 6.2432 -3.9608 4.9387 H 0 0 0 0 0 0 7.0870 -4.3207 3.4430 H 0 0 0 0 0 0 8.9049 -2.6958 4.0811 H 0 0 0 0 0 0 8.0630 -2.3360 5.5713 H 0 0 0 0 0 0 8.3246 -4.7187 6.2938 H 0 0 0 0 0 0 9.1677 -5.0776 4.8044 H 0 0 0 0 0 0 10.9416 -3.4009 5.4079 H 0 0 0 0 0 0 10.1009 -3.0430 6.8924 H 0 0 0 0 0 0 10.4268 -5.4192 7.6555 H 0 0 0 0 0 0 11.2731 -5.7786 6.1626 H 0 0 0 0 0 0 -1.1633 -1.2734 -0.5422 H 0 0 0 0 0 0 -0.1627 -1.1410 -2.0082 H 0 0 0 0 0 0 13.0193 -5.4128 8.0934 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 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 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 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 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC02100696 > -14.1322 > 0.000107351 > 1 > ZINC02100696-476 $$$$ ZINC02101897 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.7841 7.1369 6.6543 C 0 0 0 0 0 0 -4.0141 6.5431 5.4828 C 0 0 0 0 0 0 -4.1318 6.9549 4.1929 C 0 0 0 0 0 0 -3.2858 6.3945 3.2391 N 0 0 0 0 0 0 -1.9521 5.8294 3.3788 C 0 0 2 0 0 0 -1.1943 6.5672 3.6466 H 0 0 0 0 0 0 -1.9847 5.5167 1.8759 C 0 0 2 0 0 0 -1.3614 6.1892 1.2854 H 0 0 0 0 0 0 -3.4571 5.9242 1.9555 C 0 0 0 0 0 0 -4.4230 5.8090 1.2305 O 0 0 0 0 0 0 -1.8091 4.0996 1.5762 N 0 0 0 0 0 0 -0.6181 3.5050 1.4825 C 0 0 0 0 0 0 0.4351 4.1315 1.5856 O 0 0 0 0 0 0 -0.6142 1.9861 1.2878 C 0 0 0 0 0 0 0.2757 1.5135 0.1204 C 0 0 0 0 0 0 0.2614 -0.0246 -0.0380 C 0 0 0 0 0 0 1.1237 -0.5351 -1.1965 C 0 0 0 0 0 0 1.6025 0.2942 -2.0002 O 0 0 0 0 0 0 -2.1235 4.5371 4.6669 S 0 0 0 0 0 0 -3.0114 5.4818 5.9506 C 0 0 0 0 0 0 -4.9978 8.1357 3.6125 C 0 0 0 0 0 0 -4.4364 8.8428 2.7447 O 0 0 0 0 0 0 -4.0922 7.4779 7.4235 H 0 0 0 0 0 0 -5.4004 7.9903 6.3809 H 0 0 0 0 0 0 -5.4390 6.3823 7.0883 H 0 0 0 0 0 0 -2.6530 3.5536 1.5038 H 0 0 0 0 0 0 -1.6330 1.6301 1.1340 H 0 0 0 0 0 0 -0.2650 1.5361 2.2171 H 0 0 0 0 0 0 1.3028 1.8497 0.2714 H 0 0 0 0 0 0 -0.0577 1.9769 -0.8094 H 0 0 0 0 0 0 0.6179 -0.4997 0.8752 H 0 0 0 0 0 0 -0.7547 -0.3784 -0.2069 H 0 0 0 0 0 0 -3.5211 4.7675 6.5967 H 0 0 0 0 0 0 -2.2634 5.9851 6.5628 H 0 0 0 0 0 0 1.2770 -1.7740 -1.2610 O 0 5 0 0 0 0 -6.1368 8.3015 4.1003 O 0 5 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 20 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 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 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 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 18 2 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 2 35 -1 36 -1 M END > ZINC02101897 > 5_S_19_4_7_6 > 7_S_11_5_9_8 > -18.1257 > 0.000101782 > 1 > 5_S_19_4_7_6 > 7_S_11_5_9_8 > 5_S_19_4_7_6 > 7_S_11_5_9_8 > ZINC02101897-477 $$$$ ZINC02104066 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.1645 3.2663 -2.2895 C 0 0 0 0 0 0 -0.3145 3.0636 -0.8866 O 0 0 0 0 0 0 -0.4944 4.1893 -0.1142 C 0 0 0 0 0 0 -0.1169 5.4874 -0.5274 C 0 0 0 0 0 0 -0.3660 6.5968 0.2988 C 0 0 0 0 0 0 -1.0327 6.4424 1.5334 C 0 0 0 0 0 0 -1.4407 7.5747 2.3890 C 0 0 0 0 0 0 -2.0503 7.3170 3.5631 C 0 0 0 0 0 0 -2.3112 5.9423 4.0464 C 0 0 0 0 0 0 -2.8115 5.7237 5.1481 O 0 0 0 0 0 0 -1.9594 4.9281 3.2002 O 0 0 0 0 0 0 -1.3604 5.1412 1.9767 C 0 0 0 0 0 0 -1.0836 4.0280 1.1556 C 0 0 0 0 0 0 -1.2815 9.0059 1.8762 C 0 0 0 0 0 0 -2.2119 9.3850 0.7208 C 0 0 0 0 0 0 -3.4298 9.3586 0.8775 O 0 0 0 0 0 0 -1.6200 9.6676 -0.4456 N 0 0 0 0 0 0 -2.2394 9.5509 -1.7593 C 0 0 0 0 0 0 -1.6208 8.3351 -2.4621 C 0 0 0 0 0 0 -2.0449 8.1438 -3.9263 C 0 0 0 0 0 0 -1.3162 6.9653 -4.5801 C 0 0 0 0 0 0 -0.4855 6.3228 -3.8973 O 0 0 0 0 0 0 -0.2196 2.3068 -2.8027 H 0 0 0 0 0 0 0.8012 3.7115 -2.5313 H 0 0 0 0 0 0 -0.9573 3.8990 -2.6931 H 0 0 0 0 0 0 0.3401 5.6636 -1.4925 H 0 0 0 0 0 0 -0.0718 7.5648 -0.0684 H 0 0 0 0 0 0 -2.3997 8.1247 4.1878 H 0 0 0 0 0 0 -1.3572 3.0379 1.4873 H 0 0 0 0 0 0 -1.4992 9.7010 2.6875 H 0 0 0 0 0 0 -0.2383 9.1799 1.6119 H 0 0 0 0 0 0 -0.6139 9.7087 -0.4534 H 0 0 0 0 0 0 -3.3239 9.4430 -1.6932 H 0 0 0 0 0 0 -2.0411 10.4602 -2.3268 H 0 0 0 0 0 0 -0.5327 8.4115 -2.4276 H 0 0 0 0 0 0 -1.8831 7.4294 -1.9135 H 0 0 0 0 0 0 -3.1173 7.9649 -3.9955 H 0 0 0 0 0 0 -1.8257 9.0370 -4.5097 H 0 0 0 0 0 0 -1.6020 6.7356 -5.7725 O 0 5 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 13 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 12 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 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 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 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 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC02104066 > -28.8993 > 0.000115971 > 1 > ZINC02104066-478 $$$$ ZINC02105930 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.3263 -5.9916 2.7837 C 0 0 0 0 0 0 0.7365 -6.3710 1.6247 N 0 0 0 0 0 0 0.3487 -5.3867 0.7886 C 0 0 0 0 0 0 0.5416 -4.0162 1.0949 C 0 0 0 0 0 0 0.2663 -2.8690 0.4819 N 0 0 0 0 0 0 0.7210 -1.9411 1.3388 C 0 0 0 0 0 0 1.2750 -2.4075 2.4668 N 0 0 0 0 0 0 1.1716 -3.7269 2.3342 C 0 0 0 0 0 0 1.5702 -4.7217 3.1882 N 0 0 0 0 0 0 2.2124 -4.4378 4.4657 C 0 0 0 0 0 0 1.1929 -4.3594 5.6136 C 0 0 0 0 0 0 1.8489 -4.0162 6.9572 C 0 0 0 0 0 0 0.8650 -4.0058 7.9703 O 0 0 0 0 0 0 0.6354 -0.6317 1.0973 N 0 0 0 0 0 0 0.2714 -0.0029 -0.1566 C 0 0 0 0 0 0 -0.0017 1.4845 0.0812 C 0 0 0 0 0 0 1.1330 2.0510 0.7126 O 0 0 0 0 0 0 -0.2351 -5.7625 -0.3574 N 0 0 0 0 0 0 1.6243 -6.7927 3.4462 H 0 0 0 0 0 0 2.9554 -5.2104 4.6703 H 0 0 0 0 0 0 2.7654 -3.4998 4.3884 H 0 0 0 0 0 0 0.4382 -3.6064 5.3811 H 0 0 0 0 0 0 0.6633 -5.3090 5.7009 H 0 0 0 0 0 0 2.6173 -4.7488 7.2082 H 0 0 0 0 0 0 2.3305 -3.0384 6.9072 H 0 0 0 0 0 0 1.2660 -3.7529 8.7888 H 0 0 0 0 0 0 1.0963 0.0004 1.7402 H 0 0 0 0 0 0 -0.6096 -0.4896 -0.5780 H 0 0 0 0 0 0 1.0862 -0.1342 -0.8701 H 0 0 0 0 0 0 -0.1959 1.9928 -0.8646 H 0 0 0 0 0 0 -0.8816 1.6204 0.7125 H 0 0 0 0 0 0 0.9775 2.9741 0.8463 H 0 0 0 0 0 0 -0.5769 -5.0657 -1.0043 H 0 0 0 0 0 0 -0.4137 -6.7333 -0.5607 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02105930 > -19.0033 > 6.80291e-05 > 1 > ZINC02105930-479 $$$$ ZINC02106708 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.0806 -6.6042 0.0973 C 0 0 0 0 0 0 -1.2192 -5.9855 -0.5520 C 0 0 0 0 0 0 -2.4668 -5.1967 -0.1072 C 0 0 0 0 0 0 -2.1906 -3.7095 0.0779 C 0 0 0 0 0 0 -0.7980 -3.2523 0.2690 C 0 0 0 0 0 0 -0.5529 -1.9231 0.4639 C 0 0 0 0 0 0 -1.5994 -1.0046 0.4828 N 0 0 0 0 0 0 -1.3645 -0.0366 0.6746 H 0 0 0 0 0 0 -2.9145 -1.3904 0.2947 C 0 0 0 0 0 0 -3.9617 -0.6499 0.2828 N 0 0 0 0 0 0 -5.0137 -1.5133 0.0801 N 0 0 0 0 0 0 -5.9613 -1.1554 0.0374 H 0 0 0 0 0 0 -4.5858 -2.7916 -0.0255 C 0 0 0 0 0 0 -6.3991 -3.7458 -0.2837 H 0 0 0 0 0 0 -3.1809 -2.7766 0.0974 C 0 0 0 0 0 0 0.7398 -1.4674 0.6315 N 0 0 0 0 0 0 1.3603 -0.4733 -0.2238 C 0 0 0 0 0 0 2.8443 -0.8353 -0.3809 C 0 0 0 0 0 0 2.9646 -2.2464 -0.5413 O 0 0 0 0 0 0 0.3647 -4.2512 0.1906 C 0 0 0 0 0 0 1.9030 -6.3821 0.7799 H 0 0 0 0 0 0 0.7798 -7.6378 0.2773 H 0 0 0 0 0 0 1.4651 -6.5386 -0.9225 H 0 0 0 0 0 0 -0.9745 -5.7566 -1.5920 H 0 0 0 0 0 0 -1.4374 -7.0549 -0.5140 H 0 0 0 0 0 0 -3.2433 -5.3416 -0.8584 H 0 0 0 0 0 0 -2.8476 -5.5985 0.8338 H 0 0 0 0 0 0 1.4773 -2.1635 0.7274 H 0 0 0 0 0 0 0.8721 -0.4759 -1.2000 H 0 0 0 0 0 0 1.2472 0.5280 0.1951 H 0 0 0 0 0 0 3.2790 -0.3109 -1.2344 H 0 0 0 0 0 0 3.4081 -0.5287 0.5026 H 0 0 0 0 0 0 3.8686 -2.4222 -0.7808 H 0 0 0 0 0 0 0.8760 -4.0930 -0.7615 H 0 0 0 0 0 0 1.0887 -4.0408 0.9799 H 0 0 0 0 0 0 -0.0540 -5.6714 0.3103 N 0 3 2 0 0 0 -0.3448 -5.8075 1.2698 H 0 0 0 0 0 0 -5.3944 -3.8549 -0.2051 N 0 3 0 0 0 0 -5.0267 -4.7926 -0.2543 H 0 0 0 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 38 2 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 M CHG 2 36 1 38 1 M END > ZINC02106708 > 36_R_20_2_1_37 > 156.979 > 4.45888e-05 > 1 > 36_R_20_2_1_37 > 36_R_20_2_1_37 > ZINC02106708-480 $$$$ ZINC02107101 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.5365 -0.7058 -0.9271 C 0 0 0 0 0 0 4.0379 -0.4456 -0.7680 C 0 0 0 0 0 0 3.8300 0.9590 -0.7454 O 0 0 0 0 0 0 2.5376 1.4344 -0.6757 C 0 0 0 0 0 0 1.3874 0.6245 -0.5076 C 0 0 0 0 0 0 0.0944 1.2000 -0.4454 C 0 0 0 0 0 0 -0.0346 2.6032 -0.5590 C 0 0 0 0 0 0 1.1032 3.4132 -0.7208 C 0 0 0 0 0 0 2.3784 2.8283 -0.7748 C 0 0 0 0 0 0 3.4820 3.6069 -0.9262 O 0 0 0 0 0 0 -1.1266 0.2907 -0.2406 C 0 0 2 0 0 0 -0.6849 -0.6871 -0.0402 H 0 0 0 0 0 0 -2.0174 0.0295 -1.4946 C 0 0 2 0 0 0 -2.4361 -0.9668 -1.3345 H 0 0 0 0 0 0 -1.2444 -0.0462 -2.8313 C 0 0 0 0 0 0 -2.1603 -0.5106 -3.9775 C 0 0 0 0 0 0 -3.4098 0.3767 -4.1040 C 0 0 0 0 0 0 -4.1674 0.4937 -2.7665 C 0 0 0 0 0 0 -3.2494 0.9622 -1.6181 C 0 0 1 0 0 0 -3.9907 1.0249 -0.2757 C 0 0 0 0 0 0 -3.0563 1.4667 0.8628 C 0 0 0 0 0 0 -1.0608 0.8122 2.2185 C 0 0 0 0 0 0 -1.7226 0.3825 3.5550 C 0 0 0 0 0 0 -2.2188 -1.0678 3.5543 C 0 0 0 0 0 0 -2.5164 -1.6082 2.4925 O 0 0 0 0 0 0 -2.3240 -1.7075 4.7108 N 0 0 0 0 0 0 -2.8586 2.2799 -1.9270 O 0 0 0 0 0 0 5.9132 -0.2720 -1.8539 H 0 0 0 0 0 0 6.1005 -0.2708 -0.1015 H 0 0 0 0 0 0 5.7487 -1.7749 -0.9496 H 0 0 0 0 0 0 3.6846 -0.8981 0.1597 H 0 0 0 0 0 0 3.4971 -0.8992 -1.6002 H 0 0 0 0 0 0 1.4914 -0.4468 -0.4302 H 0 0 0 0 0 0 -0.9953 3.0908 -0.5289 H 0 0 0 0 0 0 1.0027 4.4861 -0.8088 H 0 0 0 0 0 0 4.2558 3.0603 -0.9729 H 0 0 0 0 0 0 -0.8103 0.9238 -3.0796 H 0 0 0 0 0 0 -0.4056 -0.7379 -2.7421 H 0 0 0 0 0 0 -2.4647 -1.5451 -3.8100 H 0 0 0 0 0 0 -1.6087 -0.5088 -4.9194 H 0 0 0 0 0 0 -4.0741 -0.0326 -4.8669 H 0 0 0 0 0 0 -3.1237 1.3658 -4.4638 H 0 0 0 0 0 0 -4.5974 -0.4788 -2.5207 H 0 0 0 0 0 0 -5.0155 1.1716 -2.8821 H 0 0 0 0 0 0 -4.8329 1.7163 -0.3467 H 0 0 0 0 0 0 -4.4236 0.0506 -0.0415 H 0 0 0 0 0 0 -2.7124 2.4878 0.7000 H 0 0 0 0 0 0 -3.6328 1.4889 1.7873 H 0 0 0 0 0 0 -0.1245 0.2575 2.1327 H 0 0 0 0 0 0 -0.7833 1.8671 2.2529 H 0 0 0 0 0 0 -1.0033 0.5148 4.3649 H 0 0 0 0 0 0 -2.5649 1.0327 3.7936 H 0 0 0 0 0 0 -2.0911 -1.2697 5.5909 H 0 0 0 0 0 0 -2.6579 -2.6623 4.7047 H 0 0 0 0 0 0 -2.6303 2.3205 -2.8484 H 0 0 0 0 0 0 -1.9011 0.5428 1.0134 N 0 3 2 0 0 0 -2.3133 -0.3648 1.2321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 56 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 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02107101 > 11_S_56_6_13_12 > 13_S_19_11_15_14 > 19_R_27_13_20_18 > 56_R_11_22_21_57 > -3.05758 > 8.08934e-05 > 1 > 11_S_56_6_13_12 > 13_S_19_11_15_14 > 19_R_27_13_20_18 > 56_R_11_22_21_57 > 11_S_56_6_13_12 > 13_S_19_11_15_14 > 19_R_27_13_20_18 > 56_R_11_22_21_57 > ZINC02107101-481 $$$$ ZINC02115372 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.5752 -1.7248 0.2205 C 0 0 0 0 0 0 1.7168 -0.5144 -0.1434 C 0 0 0 0 0 0 2.3856 0.7989 -0.1226 C 0 0 0 0 0 0 3.7403 0.9813 0.2516 C 0 0 0 0 0 0 4.3189 2.2667 0.2433 C 0 0 0 0 0 0 3.5433 3.3727 -0.1426 C 0 0 0 0 0 0 2.2029 3.2016 -0.5180 C 0 0 0 0 0 0 1.6192 1.9192 -0.5088 C 0 0 0 0 0 0 0.2995 1.8026 -0.8712 O 0 0 0 0 0 0 -0.3748 0.6186 -0.8733 C 0 0 0 0 0 0 -1.5755 0.6059 -1.1400 O 0 0 0 0 0 0 0.4109 -0.6029 -0.5079 C 0 0 0 0 0 0 -0.3494 -1.9241 -0.6205 C 0 0 0 0 0 0 0.0282 -2.7471 -1.8475 C 0 0 0 0 0 0 0.0662 -2.2107 -2.9535 O 0 0 0 0 0 0 0.3419 -4.0234 -1.6277 N 0 0 0 0 0 0 0.7011 -5.0530 -2.5871 C 0 0 1 0 0 0 0.2983 -4.8163 -3.5729 H 0 0 0 0 0 0 2.2289 -5.2590 -2.6583 C 0 0 0 0 0 0 3.1144 -3.7774 -3.2524 S 0 0 0 0 0 0 4.8070 -4.4171 -3.2219 C 0 0 0 0 0 0 0.0119 -6.3227 -2.0717 C 0 0 0 0 0 0 -0.2823 -6.3444 -0.8496 O 0 0 0 0 0 0 1.4777 4.2993 -0.8891 O 0 0 0 0 0 0 4.0504 4.6334 -0.1678 O 0 0 0 0 0 0 3.4029 -1.8205 -0.4833 H 0 0 0 0 0 0 2.9809 -1.6186 1.2264 H 0 0 0 0 0 0 2.0379 -2.6703 0.1964 H 0 0 0 0 0 0 4.3547 0.1436 0.5444 H 0 0 0 0 0 0 5.3520 2.4027 0.5277 H 0 0 0 0 0 0 -0.1820 -2.5053 0.2859 H 0 0 0 0 0 0 -1.4286 -1.7757 -0.6512 H 0 0 0 0 0 0 0.0890 -4.4907 -0.7590 H 0 0 0 0 0 0 2.6120 -5.5406 -1.6769 H 0 0 0 0 0 0 2.4444 -6.0906 -3.3305 H 0 0 0 0 0 0 5.0799 -4.7197 -2.2109 H 0 0 0 0 0 0 4.8976 -5.2803 -3.8814 H 0 0 0 0 0 0 5.5044 -3.6494 -3.5561 H 0 0 0 0 0 0 0.6066 4.0289 -1.1498 H 0 0 0 0 0 0 3.3376 5.1861 -0.4693 H 0 0 0 0 0 0 -0.1618 -7.2575 -2.8793 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 25 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 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 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 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC02115372 > 17_R_16_19_22_18 > -54.2032 > 0.000110641 > 1 > 17_R_16_19_22_18 > 17_R_16_19_22_18 > ZINC02115372-482 $$$$ ZINC02115944 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.9337 0.9691 -2.0850 C 0 0 0 0 0 0 -2.7850 0.5139 -0.8968 C 0 0 0 0 0 0 -2.6973 1.1227 0.3169 C 0 0 0 0 0 0 -3.5523 0.6991 1.4648 C 0 0 0 0 0 0 -3.5301 1.2443 2.5689 O 0 0 0 0 0 0 -4.4255 -0.3119 1.2279 O 0 0 0 0 0 0 -4.5139 -0.9801 0.0315 C 0 0 0 0 0 0 -3.7120 -0.6378 -1.0857 C 0 0 0 0 0 0 -3.8473 -1.4206 -2.2725 C 0 0 0 0 0 0 -4.7817 -2.4732 -2.3322 C 0 0 0 0 0 0 -5.5831 -2.7838 -1.2211 C 0 0 0 0 0 0 -5.4418 -2.0383 -0.0409 C 0 0 0 0 0 0 -6.4872 -3.8056 -1.2778 O 0 0 0 0 0 0 -3.0966 -1.2240 -3.3954 O 0 0 0 0 0 0 -1.7143 2.2552 0.6290 C 0 0 0 0 0 0 -0.2473 1.8114 0.6757 C 0 0 0 0 0 0 -0.0002 0.6566 1.0262 O 0 0 0 0 0 0 0.7079 2.7074 0.3384 N 0 0 0 0 0 0 0.5094 4.1581 0.3179 C 0 0 0 0 0 0 1.8972 4.7768 0.1441 C 0 0 0 0 0 0 2.7432 3.6730 -0.4685 C 0 0 0 0 0 0 2.0921 2.3542 -0.0145 C 0 0 2 0 0 0 2.5897 1.9549 0.8697 H 0 0 0 0 0 0 2.1740 1.3221 -1.1579 C 0 0 0 0 0 0 1.3215 1.4083 -2.0734 O 0 0 0 0 0 0 -1.2112 0.1979 -2.3570 H 0 0 0 0 0 0 -2.5585 1.2172 -2.9426 H 0 0 0 0 0 0 -1.3354 1.8571 -1.8957 H 0 0 0 0 0 0 -4.8645 -3.0443 -3.2450 H 0 0 0 0 0 0 -6.0454 -2.2805 0.8216 H 0 0 0 0 0 0 -6.4609 -4.2810 -2.0941 H 0 0 0 0 0 0 -2.3571 -0.6480 -3.2347 H 0 0 0 0 0 0 -1.9315 2.7510 1.5739 H 0 0 0 0 0 0 -1.8573 3.0245 -0.1266 H 0 0 0 0 0 0 -0.1104 4.4140 -0.5422 H 0 0 0 0 0 0 0.0167 4.5185 1.2217 H 0 0 0 0 0 0 2.3036 5.0312 1.1236 H 0 0 0 0 0 0 1.8855 5.6852 -0.4586 H 0 0 0 0 0 0 3.7922 3.7280 -0.1782 H 0 0 0 0 0 0 2.7067 3.7621 -1.5566 H 0 0 0 0 0 0 3.1424 0.5335 -1.1404 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 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 14 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 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 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 M CHG 1 41 -1 M END > ZINC02115944 > 22_R_18_24_21_23 > 4.76452 > 0.000106826 > 1 > 22_R_18_24_21_23 > 22_R_18_24_21_23 > ZINC02115944-483 $$$$ ZINC02117607 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.3404 -3.4738 -0.6219 C 0 0 0 0 0 0 2.8547 -3.3604 -0.9872 C 0 0 0 0 0 0 2.0620 -2.6941 0.0437 N 0 0 0 0 0 0 1.9199 -3.4005 1.3132 C 0 0 0 0 0 0 2.5890 -2.6296 2.4578 C 0 0 0 0 0 0 2.4761 -3.3524 3.8057 C 0 0 0 0 0 0 3.1653 -2.5746 4.9362 C 0 0 0 0 0 0 3.0725 -3.2921 6.2901 C 0 0 0 0 0 0 3.7721 -2.5080 7.4113 C 0 0 0 0 0 0 1.1675 -1.7495 -0.3262 C 0 0 0 0 0 0 -0.1422 -2.2045 -0.5964 C 0 0 0 0 0 0 -1.1384 -1.3266 -1.0481 C 0 0 0 0 0 0 -0.8272 0.0243 -1.2574 C 0 0 0 0 0 0 0.4750 0.5059 -1.0017 C 0 0 0 0 0 0 1.4890 -0.3664 -0.5064 C 0 0 0 0 0 0 2.8515 0.2306 -0.1885 C 0 0 0 0 0 0 3.7136 -0.3229 0.4866 O 0 0 0 0 0 0 3.0870 1.4625 -0.6707 N 0 0 0 0 0 0 3.9564 1.9448 -0.5058 H 0 0 0 0 0 0 2.0695 2.3137 -1.1899 N 0 0 0 0 0 0 2.3869 3.2530 -1.3735 H 0 0 0 0 0 0 0.7830 1.9509 -1.2862 C 0 0 0 0 0 0 -0.0860 2.7506 -1.6148 O 0 0 0 0 0 0 4.7868 -2.4920 -0.4689 H 0 0 0 0 0 0 4.4933 -4.0563 0.2857 H 0 0 0 0 0 0 4.8947 -3.9630 -1.4228 H 0 0 0 0 0 0 2.4404 -4.3529 -1.1700 H 0 0 0 0 0 0 2.7608 -2.8155 -1.9285 H 0 0 0 0 0 0 0.8628 -3.5455 1.5393 H 0 0 0 0 0 0 2.3503 -4.3998 1.2357 H 0 0 0 0 0 0 3.6403 -2.4717 2.2125 H 0 0 0 0 0 0 2.1418 -1.6374 2.5323 H 0 0 0 0 0 0 1.4220 -3.5020 4.0442 H 0 0 0 0 0 0 2.9185 -4.3456 3.7149 H 0 0 0 0 0 0 4.2126 -2.4172 4.6712 H 0 0 0 0 0 0 2.7170 -1.5820 5.0099 H 0 0 0 0 0 0 2.0198 -3.4438 6.5364 H 0 0 0 0 0 0 3.5157 -4.2850 6.1926 H 0 0 0 0 0 0 4.8245 -2.3567 7.1628 H 0 0 0 0 0 0 3.3257 -1.5166 7.5107 H 0 0 0 0 0 0 4.1472 -2.6718 9.4203 H 0 0 0 0 0 0 2.7090 -3.3289 8.9630 H 0 0 0 0 0 0 -0.3868 -3.2496 -0.4748 H 0 0 0 0 0 0 -2.1332 -1.6936 -1.2554 H 0 0 0 0 0 0 -1.5918 0.6934 -1.6297 H 0 0 0 0 0 0 3.6788 -3.2108 8.7049 N 0 3 0 0 0 0 4.1182 -4.1182 8.6354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 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 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 46 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 41 46 1 0 0 0 42 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02117607 > 33.4354 > 5.88141e-05 > 1 > ZINC02117607-484 $$$$ ZINC02121357 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -5.0081 4.3559 -3.8354 C 0 0 0 0 0 0 -3.8749 4.4995 -2.7957 C 0 0 0 0 0 0 -4.4560 5.1137 -1.5035 C 0 0 0 0 0 0 -2.7807 5.4266 -3.3641 C 0 0 0 0 0 0 -3.2650 3.1179 -2.4651 C 0 0 0 0 0 0 -3.6370 2.0829 -3.0280 O 0 0 0 0 0 0 -2.2903 3.1916 -1.5374 O 0 0 0 0 0 0 -2.0813 2.0050 -0.7417 N 0 0 1 0 0 0 -0.7890 1.4574 -1.1234 C 0 0 0 0 0 0 -0.3852 0.6371 0.1077 C 0 0 0 0 0 0 -1.0064 1.3802 1.2930 C 0 0 0 0 0 0 -1.8418 2.4811 0.6330 C 0 0 2 0 0 0 -1.2260 3.3835 0.5892 H 0 0 0 0 0 0 -3.1080 2.8330 1.4309 C 0 0 0 0 0 0 -4.2010 2.3410 1.1397 O 0 0 0 0 0 0 -2.8978 3.6677 2.4486 N 0 0 0 0 0 0 -3.8614 4.2535 3.3741 C 0 0 1 0 0 0 -4.5438 3.4754 3.7160 H 0 0 0 0 0 0 -3.1099 4.8778 4.5922 C 0 0 0 0 0 0 -1.9559 4.0648 5.1930 C 0 0 0 0 0 0 -0.9516 3.8527 4.4689 O 0 0 0 0 0 0 -4.6583 5.3759 2.6823 C 0 0 0 0 0 0 -4.0562 6.1120 1.8622 O 0 0 0 0 0 0 -5.8015 3.7067 -3.4612 H 0 0 0 0 0 0 -5.4588 5.3209 -4.0659 H 0 0 0 0 0 0 -4.6435 3.9258 -4.7686 H 0 0 0 0 0 0 -3.6843 5.3102 -0.7559 H 0 0 0 0 0 0 -4.9613 6.0607 -1.6892 H 0 0 0 0 0 0 -5.1773 4.4475 -1.0263 H 0 0 0 0 0 0 -2.3203 5.0007 -4.2558 H 0 0 0 0 0 0 -3.1911 6.4003 -3.6311 H 0 0 0 0 0 0 -1.9894 5.6019 -2.6333 H 0 0 0 0 0 0 -0.0642 2.2562 -1.2953 H 0 0 0 0 0 0 -0.8618 0.8552 -2.0292 H 0 0 0 0 0 0 -0.8096 -0.3653 0.0424 H 0 0 0 0 0 0 0.6962 0.5398 0.2004 H 0 0 0 0 0 0 -1.6252 0.7100 1.8926 H 0 0 0 0 0 0 -0.2568 1.8143 1.9567 H 0 0 0 0 0 0 -1.9462 3.9199 2.6907 H 0 0 0 0 0 0 -2.6810 5.8374 4.3020 H 0 0 0 0 0 0 -3.8314 5.1026 5.3770 H 0 0 0 0 0 0 -2.0587 3.6979 6.3857 O 0 5 0 0 0 0 -5.8595 5.5185 3.0070 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 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 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 M CHG 2 42 -1 43 -1 M END > ZINC02121357 > 8_S_7_12_9 > 12_R_8_14_11_13 > 17_S_16_22_19_18 > 39.1367 > 0.000113541 > 1 > 8_S_7_12_9 > 12_R_8_14_11_13 > 17_S_16_22_19_18 > 8_S_7_12_9 > 12_R_8_14_11_13 > 17_S_16_22_19_18 > ZINC02121357-485 $$$$ ZINC02125997 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 2.2983 1.2404 -0.8758 C 0 0 0 0 0 0 1.3290 1.5578 0.2766 C 0 0 0 0 0 0 1.9406 1.8274 1.1393 H 0 0 0 0 0 0 0.4693 2.7897 -0.0748 C 0 0 0 0 0 0 0.5106 0.3052 0.6900 C 0 0 1 0 0 0 1.1927 -0.5353 0.8351 H 0 0 0 0 0 0 -0.2992 0.4419 1.9854 C 0 0 0 0 0 0 -1.4356 0.9634 1.9278 O 0 0 0 0 0 0 -0.4929 -0.0345 -0.3046 N 0 0 0 0 0 0 -0.4743 -1.0607 -1.1574 C 0 0 0 0 0 0 0.5400 -1.7127 -1.3914 O 0 0 0 0 0 0 -1.8097 -1.4683 -1.8180 C 0 0 0 0 0 0 -3.0458 -0.6537 -1.3989 C 0 0 0 0 0 0 -3.5284 -0.9021 0.0519 C 0 0 0 0 0 0 -2.9438 -2.0721 0.7544 N 0 0 0 0 0 0 -2.4104 -3.2065 -0.0391 C 0 0 0 0 0 0 -2.1661 -2.9320 -1.5370 C 0 0 0 0 0 0 -2.8555 -2.1688 2.1103 C 0 0 0 0 0 0 -2.4254 -3.1770 2.6754 O 0 0 0 0 0 0 -3.2978 -1.0509 3.0595 C 0 0 0 0 0 0 1.7604 0.9822 -1.7884 H 0 0 0 0 0 0 2.9437 2.0901 -1.0978 H 0 0 0 0 0 0 2.9401 0.3948 -0.6263 H 0 0 0 0 0 0 -0.1851 3.0691 0.7514 H 0 0 0 0 0 0 1.0958 3.6534 -0.2968 H 0 0 0 0 0 0 -0.1583 2.6049 -0.9466 H 0 0 0 0 0 0 -1.3731 0.4076 -0.0762 H 0 0 0 0 0 0 -1.6605 -1.3435 -2.8913 H 0 0 0 0 0 0 -2.8708 0.4114 -1.5617 H 0 0 0 0 0 0 -3.8609 -0.9036 -2.0793 H 0 0 0 0 0 0 -4.6154 -0.9901 0.0670 H 0 0 0 0 0 0 -3.2996 0.0226 0.5725 H 0 0 0 0 0 0 -3.0586 -4.0761 0.0788 H 0 0 0 0 0 0 -1.4440 -3.4972 0.3816 H 0 0 0 0 0 0 -3.0595 -3.1974 -2.1030 H 0 0 0 0 0 0 -1.3797 -3.5919 -1.9080 H 0 0 0 0 0 0 -3.5658 -0.1073 2.5961 H 0 0 0 0 0 0 -4.1866 -1.3948 3.5873 H 0 0 0 0 0 0 -1.3926 -0.4651 3.5182 H 0 0 0 0 0 0 -2.4368 -0.1696 4.7503 H 0 0 0 0 0 0 0.0390 -0.1822 3.0113 O 0 5 0 0 0 0 -2.2193 -0.8377 4.0370 N 0 3 0 0 0 0 -1.9089 -1.7301 4.3864 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 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 41 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 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 42 1 0 0 0 39 42 1 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC02125997 > 5_S_9_7_2_6 > -133.301 > 0.000140516 > 1 > 5_S_9_7_2_6 > 5_S_9_7_2_6 > ZINC02125997-486 $$$$ ZINC02126168 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.5508 -0.1857 3.4748 C 0 0 0 0 0 0 1.2471 0.0579 3.7145 C 0 0 0 0 0 0 0.7553 0.0069 5.1071 C 0 0 0 0 0 0 -0.6003 0.1864 5.4689 C 0 0 0 0 0 0 -0.9780 0.1382 6.8201 C 0 0 0 0 0 0 -0.0324 -0.1097 7.8247 C 0 0 0 0 0 0 1.3157 -0.3123 7.4752 C 0 0 0 0 0 0 1.7105 -0.2553 6.1208 C 0 0 0 0 0 0 3.0378 -0.4664 5.8207 O 0 0 0 0 0 0 3.5281 -0.4671 4.5475 C 0 0 0 0 0 0 4.7123 -0.6662 4.3025 O 0 0 0 0 0 0 -0.4642 -0.1467 9.1201 O 0 0 0 0 0 0 -2.2678 0.3335 7.1907 O 0 0 0 0 0 0 0.2930 0.3742 2.5614 C 0 0 0 0 0 0 -0.1758 2.6963 3.3288 C 0 0 0 0 0 0 -0.1983 4.1891 2.9787 C 0 0 0 0 0 0 -1.1068 4.4368 1.7780 C 0 0 0 0 0 0 -0.5855 3.6182 0.5991 C 0 0 0 0 0 0 -0.4912 2.1035 0.9141 C 0 0 1 0 0 0 -1.5108 1.7392 1.0553 H 0 0 0 0 0 0 0.1108 1.3643 -0.3151 C 0 0 0 0 0 0 1.5739 1.7167 -0.6665 C 0 0 0 0 0 0 2.4171 1.5780 0.4657 O 0 0 0 0 0 0 2.9437 -0.1705 2.4684 H 0 0 0 0 0 0 -1.3785 0.3599 4.7442 H 0 0 0 0 0 0 2.0570 -0.5121 8.2357 H 0 0 0 0 0 0 0.2063 -0.3572 9.7551 H 0 0 0 0 0 0 -2.2971 0.2341 8.1381 H 0 0 0 0 0 0 -0.7016 -0.0408 2.7237 H 0 0 0 0 0 0 0.6939 -0.1886 1.7211 H 0 0 0 0 0 0 0.4911 2.5701 4.1816 H 0 0 0 0 0 0 -1.1724 2.3963 3.6566 H 0 0 0 0 0 0 0.8115 4.5476 2.7705 H 0 0 0 0 0 0 -0.5545 4.7650 3.8351 H 0 0 0 0 0 0 -1.1182 5.4988 1.5254 H 0 0 0 0 0 0 -2.1373 4.1623 2.0114 H 0 0 0 0 0 0 0.3903 4.0154 0.3180 H 0 0 0 0 0 0 -1.2339 3.7796 -0.2642 H 0 0 0 0 0 0 -0.5022 1.5957 -1.1883 H 0 0 0 0 0 0 0.0072 0.2844 -0.2174 H 0 0 0 0 0 0 1.9293 1.0565 -1.4606 H 0 0 0 0 0 0 1.6560 2.7317 -1.0588 H 0 0 0 0 0 0 3.3208 1.6503 0.1664 H 0 0 0 0 0 0 0.2546 1.8259 2.1914 N 0 3 2 0 0 0 1.2175 2.0551 1.9512 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 14 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 13 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 44 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 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 44 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02126168 > 19_S_44_21_18_20 > 44_S_19_14_15_45 > 25.5216 > 9.51792e-05 > 1 > 19_S_44_21_18_20 > 44_S_19_14_15_45 > 19_S_44_21_18_20 > 44_S_19_14_15_45 > ZINC02126168-487 $$$$ ZINC02126784 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.8338 3.9824 -0.9980 C 0 0 0 0 0 0 0.6616 4.2038 -0.7023 C 0 0 0 0 0 0 0.8063 5.2193 0.4490 C 0 0 0 0 0 0 1.4173 2.8620 -0.4574 C 0 0 1 0 0 0 0.9255 2.2962 0.3354 H 0 0 0 0 0 0 1.5260 1.9457 -1.6926 C 0 0 0 0 0 0 2.5849 2.0368 -2.3660 O 0 0 0 0 0 0 2.8059 3.0787 -0.0952 N 0 0 0 0 0 0 3.3683 3.1572 1.1090 C 0 0 0 0 0 0 2.7221 3.2301 2.1564 O 0 0 0 0 0 0 4.9065 3.1870 1.1273 C 0 0 2 0 0 0 5.1970 3.9507 0.4041 H 0 0 0 0 0 0 5.5009 1.8861 0.5248 C 0 0 0 0 0 0 5.4032 3.5516 2.4930 N 0 0 0 0 0 0 5.5595 4.8919 2.7273 C 0 0 0 0 0 0 5.4201 5.7728 1.8713 O 0 0 0 0 0 0 5.9606 5.3146 4.1142 C 0 0 0 0 0 0 6.1738 6.6687 4.4549 C 0 0 0 0 0 0 6.5462 7.0137 5.7705 C 0 0 0 0 0 0 6.7050 6.0083 6.7461 C 0 0 0 0 0 0 6.4920 4.6568 6.4091 C 0 0 0 0 0 0 6.1208 4.3235 5.0911 C 0 0 0 0 0 0 5.8976 2.9934 4.7088 N 0 0 0 0 0 0 5.9709 2.2653 5.4015 H 0 0 0 0 0 0 5.5299 2.5983 3.4759 C 0 0 0 0 0 0 5.3482 1.3946 3.3179 O 0 0 0 0 0 0 -1.3305 3.4930 -0.1602 H 0 0 0 0 0 0 -1.3464 4.9233 -1.1950 H 0 0 0 0 0 0 -0.9738 3.3484 -1.8746 H 0 0 0 0 0 0 1.0992 4.6593 -1.5921 H 0 0 0 0 0 0 0.4748 4.7882 1.3941 H 0 0 0 0 0 0 1.8411 5.5372 0.5741 H 0 0 0 0 0 0 0.2184 6.1174 0.2629 H 0 0 0 0 0 0 3.3596 2.8616 -0.9249 H 0 0 0 0 0 0 5.0345 0.9852 0.9252 H 0 0 0 0 0 0 5.3297 1.8532 -0.5526 H 0 0 0 0 0 0 6.5766 1.8209 0.6833 H 0 0 0 0 0 0 6.0475 7.4398 3.7076 H 0 0 0 0 0 0 6.7062 8.0505 6.0297 H 0 0 0 0 0 0 6.9874 6.2743 7.7541 H 0 0 0 0 0 0 6.6118 3.8896 7.1602 H 0 0 0 0 0 0 0.5849 1.1603 -1.9273 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M CHG 1 42 -1 M END > ZINC02126784 > 4_S_8_6_2_5 > 11_S_14_9_13_12 > -52.7517 > 8.32576e-05 > 1 > 4_S_8_6_2_5 > 11_S_14_9_13_12 > 4_S_8_6_2_5 > 11_S_14_9_13_12 > ZINC02126784-488 $$$$ ZINC02127131 3D Structure written by MMmdl. 52 52 0 0 1 0 999 V2000 7.0583 0.0468 -0.1563 C 0 0 0 0 0 0 7.1249 1.0742 0.9900 C 0 0 0 0 0 0 6.2660 1.7310 0.8699 H 0 0 0 0 0 0 6.9142 0.3676 2.3473 C 0 0 0 0 0 0 8.3996 1.9493 0.8882 C 0 0 1 0 0 0 8.5163 2.2968 -0.1362 H 0 0 0 0 0 0 8.4000 3.1312 1.8773 C 0 0 0 0 0 0 8.8767 2.8963 2.9906 O 0 0 0 0 0 0 7.9045 4.3473 1.5409 N 0 0 0 0 0 0 7.3404 5.2365 2.5567 C 0 0 0 0 0 0 5.8098 5.0592 2.5251 C 0 0 0 0 0 0 5.1704 5.2347 1.1152 C 0 0 0 0 0 0 6.0625 4.6602 -0.0294 C 0 0 0 0 0 0 7.5661 4.8227 0.1977 C 0 0 0 0 0 0 3.7565 4.6088 1.1267 C 0 0 0 0 0 0 3.0177 4.7953 2.0914 O 0 0 0 0 0 0 3.4140 3.8351 0.0938 N 0 0 0 0 0 0 2.6073 2.6313 0.1778 C 0 0 1 0 0 0 2.2130 2.4722 1.1834 H 0 0 0 0 0 0 1.4702 2.6662 -0.8802 C 0 0 0 0 0 0 1.9295 2.6900 -1.8704 H 0 0 0 0 0 0 0.5920 3.9262 -0.7454 C 0 0 0 0 0 0 0.5822 1.4093 -0.8179 C 0 0 0 0 0 0 3.6680 1.5590 -0.1488 C 0 0 0 0 0 0 4.4784 1.8294 -1.0730 O 0 0 0 0 0 0 7.8453 -0.7043 -0.1145 H 0 0 0 0 0 0 6.1043 -0.4848 -0.1280 H 0 0 0 0 0 0 7.0917 0.5377 -1.1302 H 0 0 0 0 0 0 6.8736 1.0730 3.1780 H 0 0 0 0 0 0 5.9496 -0.1461 2.3446 H 0 0 0 0 0 0 7.6730 -0.3827 2.5652 H 0 0 0 0 0 0 7.6063 6.2736 2.3472 H 0 0 0 0 0 0 7.7199 5.0285 3.5590 H 0 0 0 0 0 0 5.3443 5.7561 3.2240 H 0 0 0 0 0 0 5.5721 4.0644 2.9094 H 0 0 0 0 0 0 5.0486 6.3037 0.9378 H 0 0 0 0 0 0 5.8967 3.5962 -0.1540 H 0 0 0 0 0 0 5.7776 5.1132 -0.9803 H 0 0 0 0 0 0 7.8274 5.8791 0.1153 H 0 0 0 0 0 0 8.1340 4.3351 -0.5926 H 0 0 0 0 0 0 4.1269 3.6414 -0.6043 H 0 0 0 0 0 0 0.1506 3.9898 0.2497 H 0 0 0 0 0 0 1.1690 4.8367 -0.9069 H 0 0 0 0 0 0 -0.2184 3.9246 -1.4740 H 0 0 0 0 0 0 0.1013 1.3154 0.1561 H 0 0 0 0 0 0 -0.1983 1.4360 -1.5780 H 0 0 0 0 0 0 1.1652 0.5023 -0.9835 H 0 0 0 0 0 0 10.4095 1.5877 0.9930 H 0 0 0 0 0 0 9.4890 0.9934 2.2183 H 0 0 0 0 0 0 3.7823 0.5831 0.6188 O 0 5 0 0 0 0 9.5548 1.1045 1.2130 N 0 3 0 0 0 0 9.4672 0.2196 0.7401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 51 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 48 51 1 0 0 0 49 51 1 0 0 0 51 52 1 0 0 0 M CHG 2 50 -1 51 1 M END > ZINC02127131 > 5_S_51_7_2_6 > 18_S_17_24_20_19 > -63.5046 > 0.000107123 > 1 > 5_S_51_7_2_6 > 18_S_17_24_20_19 > 5_S_51_7_2_6 > 18_S_17_24_20_19 > ZINC02127131-489 $$$$ ZINC02127205 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.7028 7.9454 -5.2840 C 0 0 0 0 0 0 8.5504 6.8896 -4.5559 C 0 0 1 0 0 0 8.7027 6.0275 -5.2062 H 0 0 0 0 0 0 9.9340 7.4051 -4.1394 C 0 0 0 0 0 0 10.1385 7.5414 -2.9066 O 0 0 0 0 0 0 7.9110 6.4522 -3.3296 N 0 0 0 0 0 0 6.8782 5.6274 -3.1669 C 0 0 0 0 0 0 6.2280 5.1646 -4.1051 O 0 0 0 0 0 0 6.5252 5.2756 -1.7191 C 0 0 0 0 0 0 5.2057 4.4945 -1.5822 C 0 0 0 0 0 0 4.8530 4.1769 -0.1152 C 0 0 0 0 0 0 3.5817 3.4256 -0.0072 N 0 0 0 0 0 0 3.6395 2.0614 -0.0435 C 0 0 0 0 0 0 4.6896 1.4170 -0.1271 O 0 0 0 0 0 0 2.3337 1.3194 0.0323 C 0 0 0 0 0 0 2.2689 -0.0906 -0.0069 C 0 0 0 0 0 0 1.0191 -0.7393 0.0665 C 0 0 0 0 0 0 -0.1647 0.0183 0.1789 C 0 0 0 0 0 0 -0.1033 1.4255 0.2181 C 0 0 0 0 0 0 1.1502 2.0652 0.1440 C 0 0 0 0 0 0 1.2591 3.4658 0.1788 N 0 0 0 0 0 0 0.4204 4.0205 0.2527 H 0 0 0 0 0 0 2.4198 4.1429 0.1055 C 0 0 0 0 0 0 2.3780 5.3706 0.1495 O 0 0 0 0 0 0 8.2135 8.2814 -6.1868 H 0 0 0 0 0 0 6.7328 7.5444 -5.5750 H 0 0 0 0 0 0 7.5409 8.8184 -4.6519 H 0 0 0 0 0 0 8.5032 6.7612 -2.5570 H 0 0 0 0 0 0 6.4679 6.2024 -1.1472 H 0 0 0 0 0 0 7.3488 4.6953 -1.3023 H 0 0 0 0 0 0 5.2809 3.5678 -2.1539 H 0 0 0 0 0 0 4.4016 5.0734 -2.0402 H 0 0 0 0 0 0 4.8079 5.1053 0.4574 H 0 0 0 0 0 0 5.6751 3.6254 0.3450 H 0 0 0 0 0 0 3.1767 -0.6715 -0.0957 H 0 0 0 0 0 0 0.9704 -1.8185 0.0344 H 0 0 0 0 0 0 -1.1210 -0.4812 0.2333 H 0 0 0 0 0 0 -1.0143 2.0002 0.3025 H 0 0 0 0 0 0 10.7499 7.6625 -5.0476 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 39 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 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M CHG 1 39 -1 M END > ZINC02127205 > 2_S_6_4_1_3 > -39.6003 > 6.91515e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC02127205-490 $$$$ ZINC02128122 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.3574 0.6404 -3.8813 C 0 0 0 0 0 0 -2.7508 1.5483 -2.7051 C 0 0 1 0 0 0 -2.6719 2.5944 -3.0030 H 0 0 0 0 0 0 -4.1833 1.3139 -2.2065 C 0 0 0 0 0 0 -4.3076 0.8254 -1.0543 O 0 0 0 0 0 0 -1.9026 1.3167 -1.5533 N 0 0 0 0 0 0 -0.6506 1.7073 -1.3272 C 0 0 0 0 0 0 0.0451 2.2644 -2.1793 O 0 0 0 0 0 0 -0.0863 1.3879 0.0695 C 0 0 2 0 0 0 -0.1736 0.3054 0.1705 H 0 0 0 0 0 0 -1.0044 1.9302 1.1985 C 0 0 0 0 0 0 1.3443 1.8203 0.1667 N 0 0 0 0 0 0 2.2821 0.8604 -0.1027 C 0 0 0 0 0 0 2.0251 -0.3297 -0.3156 O 0 0 0 0 0 0 3.7266 1.2810 -0.1061 C 0 0 0 0 0 0 4.7745 0.3671 -0.3548 C 0 0 0 0 0 0 6.1128 0.8113 -0.3488 C 0 0 0 0 0 0 6.4057 2.1670 -0.0953 C 0 0 0 0 0 0 5.3623 3.0810 0.1524 C 0 0 0 0 0 0 4.0286 2.6259 0.1445 C 0 0 0 0 0 0 2.9576 3.4980 0.3851 N 0 0 0 0 0 0 3.1461 4.4766 0.5347 H 0 0 0 0 0 0 1.6599 3.1417 0.3790 C 0 0 0 0 0 0 0.8420 4.0351 0.5806 O 0 0 0 0 0 0 -2.4344 -0.4110 -3.6047 H 0 0 0 0 0 0 -3.0245 0.8090 -4.7270 H 0 0 0 0 0 0 -1.3382 0.8372 -4.2116 H 0 0 0 0 0 0 -2.5002 0.9354 -0.8178 H 0 0 0 0 0 0 -1.3125 2.9631 1.0339 H 0 0 0 0 0 0 -1.9270 1.3497 1.2516 H 0 0 0 0 0 0 -0.5257 1.8629 2.1747 H 0 0 0 0 0 0 4.5494 -0.6717 -0.5533 H 0 0 0 0 0 0 6.9128 0.1111 -0.5420 H 0 0 0 0 0 0 7.4311 2.5063 -0.0938 H 0 0 0 0 0 0 5.5907 4.1194 0.3434 H 0 0 0 0 0 0 -5.1173 1.6093 -2.9788 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 36 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 11 1 0 0 0 9 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M CHG 1 36 -1 M END > ZINC02128122 > 2_S_6_4_1_3 > 9_S_12_7_11_10 > -64.5815 > 3.40773e-05 > 1 > 2_S_6_4_1_3 > 9_S_12_7_11_10 > 2_S_6_4_1_3 > 9_S_12_7_11_10 > ZINC02128122-491 $$$$ ZINC02128362 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 9.5823 5.8391 -2.4657 C 0 0 0 0 0 0 8.2765 6.5839 -2.7870 C 0 0 1 0 0 0 8.2418 7.5231 -2.2339 H 0 0 0 0 0 0 8.1191 6.9164 -4.2768 C 0 0 0 0 0 0 7.2109 6.3086 -4.8986 O 0 0 0 0 0 0 7.1149 5.7868 -2.4431 N 0 0 0 0 0 0 6.5901 5.5313 -1.2460 C 0 0 0 0 0 0 7.1093 5.8893 -0.1883 O 0 0 0 0 0 0 5.2752 4.7458 -1.2495 C 0 0 0 0 0 0 4.8102 4.3052 0.1586 C 0 0 0 0 0 0 3.5590 3.5108 0.1119 N 0 0 0 0 0 0 3.6665 2.1554 -0.0165 C 0 0 0 0 0 0 4.7410 1.5504 -0.0797 O 0 0 0 0 0 0 2.3850 1.3707 -0.0797 C 0 0 0 0 0 0 2.3720 -0.0347 -0.2158 C 0 0 0 0 0 0 1.1435 -0.7243 -0.2725 C 0 0 0 0 0 0 -0.0708 -0.0121 -0.1934 C 0 0 0 0 0 0 -0.0611 1.3904 -0.0579 C 0 0 0 0 0 0 1.1715 2.0711 -0.0021 C 0 0 0 0 0 0 1.2293 3.4687 0.1315 N 0 0 0 0 0 0 0.3692 3.9925 0.1804 H 0 0 0 0 0 0 2.3680 4.1839 0.1861 C 0 0 0 0 0 0 2.2792 5.4039 0.3023 O 0 0 0 0 0 0 10.4420 6.4425 -2.7580 H 0 0 0 0 0 0 9.6664 5.6265 -1.4007 H 0 0 0 0 0 0 9.6384 4.8977 -3.0119 H 0 0 0 0 0 0 6.6373 5.5665 -3.3187 H 0 0 0 0 0 0 5.4092 3.8727 -1.8893 H 0 0 0 0 0 0 4.5154 5.3716 -1.7189 H 0 0 0 0 0 0 4.6901 5.1867 0.7919 H 0 0 0 0 0 0 5.6116 3.7457 0.6457 H 0 0 0 0 0 0 3.3036 -0.5804 -0.2792 H 0 0 0 0 0 0 1.1347 -1.7998 -0.3789 H 0 0 0 0 0 0 -1.0107 -0.5427 -0.2391 H 0 0 0 0 0 0 -0.9950 1.9306 0.0001 H 0 0 0 0 0 0 8.9054 7.7519 -4.7668 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 36 -1 M END > ZINC02128362 > 2_S_6_4_1_3 > -34.9688 > 0.000122986 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC02128362-492 $$$$ ZINC02128547 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 8.9044 0.6407 4.1875 C 0 0 0 0 0 0 8.4373 1.5426 3.0418 C 0 0 0 0 0 0 7.1915 1.0694 2.5497 O 0 0 0 0 0 0 6.5973 1.7216 1.5313 C 0 0 0 0 0 0 7.0556 2.7203 0.9820 O 0 0 0 0 0 0 5.3107 1.0831 1.1526 C 0 0 0 0 0 0 4.4049 1.4336 0.1584 C 0 0 0 0 0 0 3.3478 0.5512 0.1846 N 0 3 0 0 0 0 3.6791 -0.3071 1.1860 C 0 0 0 0 0 0 4.8259 -0.0303 1.7978 N 0 0 0 0 0 0 5.2679 -0.5204 2.5685 H 0 0 0 0 0 0 2.1465 0.4595 -0.6999 C 0 0 2 0 0 0 2.5378 0.1611 -1.6746 H 0 0 0 0 0 0 1.3756 1.7899 -0.7060 C 0 0 2 0 0 0 1.7191 2.4451 0.0967 H 0 0 0 0 0 0 -0.0628 1.3409 -0.4657 C 0 0 2 0 0 0 -0.6517 2.1022 0.0500 H 0 0 0 0 0 0 0.1093 0.0641 0.3719 C 0 0 1 0 0 0 -0.7341 -0.6185 0.2570 H 0 0 0 0 0 0 1.2938 -0.5145 -0.1756 O 0 0 0 0 0 0 0.3447 0.3600 1.8700 C 0 0 0 0 0 0 0.7563 -0.8209 2.5330 O 0 0 0 0 0 0 -0.6782 1.0558 -1.7193 O 0 0 0 0 0 0 1.4324 2.4380 -1.9524 O 0 0 0 0 0 0 4.4784 2.4507 -0.7171 N 0 0 0 0 0 0 8.1892 0.6417 5.0104 H 0 0 0 0 0 0 9.0375 -0.3885 3.8534 H 0 0 0 0 0 0 9.8610 0.9852 4.5820 H 0 0 0 0 0 0 9.1778 1.5445 2.2401 H 0 0 0 0 0 0 8.3330 2.5708 3.3923 H 0 0 0 0 0 0 3.0446 -1.1392 1.4514 H 0 0 0 0 0 0 1.1038 1.1273 2.0210 H 0 0 0 0 0 0 -0.5713 0.7333 2.3318 H 0 0 0 0 0 0 0.0322 -1.4353 2.5452 H 0 0 0 0 0 0 -1.5605 0.7376 -1.5774 H 0 0 0 0 0 0 0.6612 2.0992 -2.4129 H 0 0 0 0 0 0 3.7448 2.6620 -1.3924 H 0 0 0 0 0 0 5.2679 3.0901 -0.7245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M CHG 1 8 1 M END > ZINC02128547 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 66.1991 > 0.000132398 > 1 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02128547-493 $$$$ ZINC02129343 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 1.5522 10.9251 -9.0809 C 0 0 0 0 0 0 2.0817 11.2947 -7.3854 S 0 0 0 0 0 0 1.3953 9.8759 -6.5012 C 0 0 0 0 0 0 1.7762 9.8756 -5.0127 C 0 0 0 0 0 0 1.1095 8.7476 -4.1997 C 0 0 1 0 0 0 1.1100 7.8186 -4.7730 H 0 0 0 0 0 0 1.8365 8.5220 -2.8796 C 0 0 0 0 0 0 1.4841 9.2011 -1.9180 O 0 0 0 0 0 0 2.7363 7.5361 -2.8144 N 0 0 0 0 0 0 3.2117 6.9395 -1.5679 C 0 0 0 0 0 0 2.4523 5.6229 -1.2994 C 0 0 0 0 0 0 3.0079 4.8663 -0.0811 C 0 0 0 0 0 0 2.3027 3.5080 0.0936 C 0 0 0 0 0 0 0.7636 3.6443 0.1927 C 0 0 0 0 0 0 0.2014 4.4966 -0.9641 C 0 0 0 0 0 0 0.9334 5.8316 -1.1148 C 0 0 0 0 0 0 0.0819 2.2614 0.2125 C 0 0 0 0 0 0 0.7152 1.3149 0.7240 O 0 0 0 0 0 0 -0.7164 8.2694 -3.4307 H 0 0 0 0 0 0 -0.1763 9.7526 -3.0672 H 0 0 0 0 0 0 1.8960 11.7078 -9.7581 H 0 0 0 0 0 0 1.9705 9.9764 -9.4185 H 0 0 0 0 0 0 0.4653 10.8719 -9.1457 H 0 0 0 0 0 0 1.7543 8.9639 -6.9814 H 0 0 0 0 0 0 0.3125 9.8976 -6.6271 H 0 0 0 0 0 0 1.5541 10.8473 -4.5671 H 0 0 0 0 0 0 2.8628 9.7767 -4.9545 H 0 0 0 0 0 0 3.0036 7.0412 -3.6531 H 0 0 0 0 0 0 3.1059 7.6219 -0.7214 H 0 0 0 0 0 0 4.2795 6.7388 -1.6664 H 0 0 0 0 0 0 2.5983 4.9747 -2.1655 H 0 0 0 0 0 0 2.8776 5.4611 0.8240 H 0 0 0 0 0 0 4.0799 4.6998 -0.1914 H 0 0 0 0 0 0 2.6812 3.0081 0.9867 H 0 0 0 0 0 0 2.5518 2.8502 -0.7406 H 0 0 0 0 0 0 0.5156 4.1249 1.1386 H 0 0 0 0 0 0 0.2704 3.9279 -1.8930 H 0 0 0 0 0 0 -0.8622 4.6760 -0.7992 H 0 0 0 0 0 0 0.7462 6.4533 -0.2378 H 0 0 0 0 0 0 0.4900 6.3416 -1.9644 H 0 0 0 0 0 0 -1.0574 2.1780 -0.2981 O 0 5 0 0 0 0 -0.2758 9.0876 -3.8285 N 0 3 0 0 0 0 -0.8145 9.4670 -4.5887 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 7 1 0 0 0 5 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 19 42 1 0 0 0 20 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC02129343 > 5_S_42_7_4_6 > -53.6059 > 7.3993e-05 > 1 > 5_S_42_7_4_6 > 5_S_42_7_4_6 > ZINC02129343-494 $$$$ ZINC02129420 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.6789 5.6269 8.4621 C 0 0 0 0 0 0 2.2803 4.2068 8.0636 C 0 0 0 0 0 0 2.5096 3.2920 8.8521 O 0 0 0 0 0 0 1.6909 4.0043 6.8630 N 0 0 0 0 0 0 1.4701 5.0806 5.8925 C 0 0 0 0 0 0 1.2531 2.6689 6.4413 C 0 0 0 0 0 0 2.3928 1.8961 5.7566 C 0 0 0 0 0 0 1.9069 0.5847 5.1583 C 0 0 0 0 0 0 2.0316 -0.5958 5.9249 C 0 0 0 0 0 0 1.5687 -1.7958 5.3707 C 0 0 0 0 0 0 1.0044 -1.8505 4.1114 C 0 0 0 0 0 0 0.8580 -0.6893 3.3133 C 0 0 0 0 0 0 1.3065 0.5412 3.8660 C 0 0 0 0 0 0 1.2035 1.7689 3.0565 C 0 0 0 0 0 0 0.0881 2.4795 2.7526 C 0 0 0 0 0 0 -1.2550 2.1468 3.2770 C 0 0 0 0 0 0 -1.5115 1.2642 4.0936 O 0 0 0 0 0 0 -2.2679 2.8968 2.8278 N 0 0 0 0 0 0 -2.0887 3.9461 1.9557 C 0 0 0 0 0 0 -0.9574 4.3453 1.4855 N 0 0 0 0 0 0 0.1992 3.6587 1.8600 C 0 0 0 0 0 0 1.2891 4.0462 1.4376 O 0 0 0 0 0 0 -3.2592 4.5708 1.6216 O 0 0 0 0 0 0 0.3235 -0.6652 2.0391 O 0 0 0 0 0 0 -0.3800 -1.8082 1.5815 C 0 0 0 0 0 0 0.6720 -3.1427 3.8399 O 0 0 0 0 0 0 1.0261 -3.8900 4.9725 C 0 0 0 0 0 0 1.5987 -3.0350 5.9226 O 0 0 0 0 0 0 1.8235 6.3000 8.4125 H 0 0 0 0 0 0 3.0543 5.6382 9.4856 H 0 0 0 0 0 0 3.4685 6.0020 7.8117 H 0 0 0 0 0 0 0.7136 5.7760 6.2576 H 0 0 0 0 0 0 2.3895 5.6361 5.7041 H 0 0 0 0 0 0 1.1312 4.7011 4.9277 H 0 0 0 0 0 0 0.4001 2.7578 5.7689 H 0 0 0 0 0 0 0.8786 2.0968 7.2928 H 0 0 0 0 0 0 3.1821 1.6888 6.4810 H 0 0 0 0 0 0 2.8602 2.5049 4.9826 H 0 0 0 0 0 0 2.4678 -0.5827 6.9131 H 0 0 0 0 0 0 2.1466 2.0713 2.6262 H 0 0 0 0 0 0 -3.1903 2.6729 3.1645 H 0 0 0 0 0 0 -2.9928 5.2521 1.0215 H 0 0 0 0 0 0 -1.1553 -2.1118 2.2864 H 0 0 0 0 0 0 0.2967 -2.6433 1.3988 H 0 0 0 0 0 0 -0.8699 -1.5720 0.6372 H 0 0 0 0 0 0 1.7449 -4.6613 4.6936 H 0 0 0 0 0 0 0.1364 -4.3595 5.3938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02129420 > -0.758327 > 5.27709e-05 > 1 > ZINC02129420-495 $$$$ ZINC02130177 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 2.5440 1.9613 -2.4548 C 0 0 0 0 0 0 2.0120 0.9193 -1.4592 C 0 0 0 0 0 0 3.1573 0.0070 -0.9872 C 0 0 0 0 0 0 1.2874 1.6187 -0.2858 C 0 0 0 0 0 0 0.5830 0.6786 0.7179 C 0 0 1 0 0 0 1.3099 0.0241 1.2013 H 0 0 0 0 0 0 -0.1602 1.4788 1.7802 C 0 0 0 0 0 0 -1.3079 1.8331 1.5204 O 0 0 0 0 0 0 0.4346 1.6652 2.9625 N 0 0 0 0 0 0 -0.2671 2.0627 4.1812 C 0 0 0 0 0 0 -0.5453 0.8209 5.0547 C 0 0 0 0 0 0 -1.4500 -0.2164 4.3544 C 0 0 0 0 0 0 -1.6224 -1.4751 5.2073 C 0 0 0 0 0 0 -2.1686 -1.1604 6.6155 C 0 0 0 0 0 0 -1.3370 -0.0507 7.3033 C 0 0 0 0 0 0 -1.1626 1.1942 6.4133 C 0 0 0 0 0 0 -2.2041 -2.4429 7.4706 C 0 0 0 0 0 0 -2.1317 -2.3107 8.7101 O 0 0 0 0 0 0 -1.2103 0.4828 -0.1212 H 0 0 0 0 0 0 -0.1028 -0.5933 -0.7753 H 0 0 0 0 0 0 3.2820 2.6190 -1.9927 H 0 0 0 0 0 0 3.0242 1.4842 -3.3106 H 0 0 0 0 0 0 1.7429 2.5900 -2.8462 H 0 0 0 0 0 0 1.2986 0.3053 -2.0097 H 0 0 0 0 0 0 3.8995 0.5621 -0.4110 H 0 0 0 0 0 0 2.8080 -0.8213 -0.3714 H 0 0 0 0 0 0 3.6794 -0.4350 -1.8378 H 0 0 0 0 0 0 0.5569 2.3238 -0.6898 H 0 0 0 0 0 0 2.0082 2.2369 0.2543 H 0 0 0 0 0 0 1.3919 1.3724 3.0952 H 0 0 0 0 0 0 0.3619 2.7669 4.7276 H 0 0 0 0 0 0 -1.1976 2.5914 3.9619 H 0 0 0 0 0 0 0.4129 0.3417 5.2643 H 0 0 0 0 0 0 -2.4274 0.2216 4.1465 H 0 0 0 0 0 0 -1.0360 -0.5330 3.4018 H 0 0 0 0 0 0 -0.6671 -1.9942 5.3026 H 0 0 0 0 0 0 -2.2947 -2.1717 4.7038 H 0 0 0 0 0 0 -3.2000 -0.8201 6.5267 H 0 0 0 0 0 0 -0.3600 -0.4518 7.5774 H 0 0 0 0 0 0 -1.8146 0.2319 8.2429 H 0 0 0 0 0 0 -0.5334 1.9180 6.9322 H 0 0 0 0 0 0 -2.1318 1.6732 6.2679 H 0 0 0 0 0 0 -2.2923 -3.5329 6.8629 O 0 5 0 0 0 0 -0.4410 -0.1523 0.0633 N 0 3 0 0 0 0 -0.7816 -0.8309 0.7301 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 6 1 0 0 0 5 7 1 0 0 0 5 44 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 19 44 1 0 0 0 20 44 1 0 0 0 44 45 1 0 0 0 M CHG 2 43 -1 44 1 M END > ZINC02130177 > 5_S_44_7_4_6 > -50.7326 > 6.23936e-05 > 1 > 5_S_44_7_4_6 > 5_S_44_7_4_6 > ZINC02130177-496 $$$$ ZINC02130357 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 1.3710 1.2042 -8.5471 C 0 0 0 0 0 0 2.3866 1.6600 -7.4815 C 0 0 0 0 0 0 2.7409 3.1492 -7.6820 C 0 0 0 0 0 0 1.9071 1.3314 -6.0395 C 0 0 1 0 0 0 1.6271 0.2779 -6.0044 H 0 0 0 0 0 0 3.0299 1.4752 -4.9846 C 0 0 0 0 0 0 4.1267 0.9761 -5.2231 O 0 0 0 0 0 0 2.7967 2.1273 -3.8376 N 0 0 0 0 0 0 3.8215 2.4644 -2.8458 C 0 0 0 0 0 0 3.4085 3.7313 -2.0591 C 0 0 0 0 0 0 2.1550 3.4207 -1.1824 C 0 0 0 0 0 0 1.0277 4.4722 -1.1693 C 0 0 0 0 0 0 0.8303 5.1807 -2.5221 C 0 0 0 0 0 0 2.1452 5.9166 -2.8302 C 0 0 0 0 0 0 3.3298 4.9542 -3.0279 C 0 0 0 0 0 0 0.4272 4.2194 -3.6567 C 0 0 0 0 0 0 0.1069 3.0345 -3.3979 O 0 0 0 0 0 0 0.3886 2.0026 -4.7529 H 0 0 0 0 0 0 0.8763 3.1105 -5.6760 H 0 0 0 0 0 0 0.4392 1.7683 -8.4992 H 0 0 0 0 0 0 1.7775 1.3415 -9.5503 H 0 0 0 0 0 0 1.1319 0.1450 -8.4431 H 0 0 0 0 0 0 3.2995 1.0887 -7.6645 H 0 0 0 0 0 0 3.5114 3.4777 -6.9826 H 0 0 0 0 0 0 3.1305 3.3266 -8.6851 H 0 0 0 0 0 0 1.8791 3.8047 -7.5482 H 0 0 0 0 0 0 1.8716 2.5190 -3.6388 H 0 0 0 0 0 0 4.7837 2.6355 -3.3333 H 0 0 0 0 0 0 3.9611 1.6188 -2.1708 H 0 0 0 0 0 0 4.2136 3.9561 -1.3577 H 0 0 0 0 0 0 2.4729 3.2349 -0.1560 H 0 0 0 0 0 0 1.7095 2.4732 -1.4855 H 0 0 0 0 0 0 1.2483 5.2219 -0.4093 H 0 0 0 0 0 0 0.0941 4.0027 -0.8557 H 0 0 0 0 0 0 0.0267 5.9111 -2.4267 H 0 0 0 0 0 0 2.0257 6.5381 -3.7190 H 0 0 0 0 0 0 2.3701 6.6054 -2.0158 H 0 0 0 0 0 0 4.2603 5.5197 -2.9698 H 0 0 0 0 0 0 3.2946 4.6197 -4.0648 H 0 0 0 0 0 0 0.6263 4.5365 -4.8512 O 0 5 0 0 0 0 0.6932 2.0957 -5.7279 N 0 3 0 0 0 0 -0.0749 1.9428 -6.3494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 41 1 0 0 0 19 41 1 0 0 0 41 42 1 0 0 0 M CHG 2 40 -1 41 1 M END > ZINC02130357 > 4_S_41_6_2_5 > -128.659 > 9.96785e-05 > 1 > 4_S_41_6_2_5 > 4_S_41_6_2_5 > ZINC02130357-497 $$$$ ZINC02130666 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.4742 0.3077 -3.9137 C 0 0 0 0 0 0 1.6887 1.2848 -2.7444 C 0 0 1 0 0 0 1.7783 2.3001 -3.1340 H 0 0 0 0 0 0 0.5371 1.2346 -1.7158 C 0 0 0 0 0 0 0.7921 2.2585 -0.1745 P 0 0 2 0 0 0 1.2164 3.6668 -0.4031 O 0 0 0 0 0 0 1.9542 1.4074 1.0124 C 0 0 2 0 0 0 1.9275 0.3325 0.8360 H 0 0 0 0 0 0 1.5978 1.6997 2.4691 C 0 0 0 0 0 0 1.2223 2.9917 2.9067 C 0 0 0 0 0 0 0.9271 3.2304 4.2630 C 0 0 0 0 0 0 1.0086 2.1822 5.2117 C 0 0 0 0 0 0 1.3918 0.9007 4.7727 C 0 0 0 0 0 0 1.6866 0.6584 3.4178 C 0 0 0 0 0 0 0.7398 2.3263 6.5545 O 0 0 0 0 0 0 0.3194 3.5997 7.0223 C 0 0 0 0 0 0 3.5009 1.7720 -0.2466 H 0 0 0 0 0 0 3.2444 2.9608 0.8148 H 0 0 0 0 0 0 -0.6464 2.1283 0.5486 O 0 0 0 0 0 0 2.9735 0.9377 -2.0148 C 0 0 0 0 0 0 2.9575 -0.0932 -1.3185 O 0 0 0 0 0 0 2.3051 0.3580 -4.6187 H 0 0 0 0 0 0 1.4047 -0.7232 -3.5631 H 0 0 0 0 0 0 0.5614 0.5402 -4.4611 H 0 0 0 0 0 0 0.3584 0.2057 -1.4013 H 0 0 0 0 0 0 -0.3816 1.5760 -2.1894 H 0 0 0 0 0 0 1.1521 3.8198 2.2148 H 0 0 0 0 0 0 0.6397 4.2301 4.5517 H 0 0 0 0 0 0 1.4574 0.0940 5.4889 H 0 0 0 0 0 0 1.9759 -0.3391 3.1163 H 0 0 0 0 0 0 1.0872 4.3573 6.8601 H 0 0 0 0 0 0 -0.6079 3.9150 6.5421 H 0 0 0 0 0 0 0.1326 3.5451 8.0947 H 0 0 0 0 0 0 -1.2671 2.7413 0.1897 H 0 0 0 0 0 0 3.2895 1.9566 0.7600 N 0 3 0 0 0 0 4.0054 1.5386 1.3191 H 0 0 0 0 0 0 3.7385 1.8825 -1.7475 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 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 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 35 1 0 0 0 18 35 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 35 36 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02130666 > 2_R_4_20_1_3 > 5_R_19_6_7_4 > 7_R_5_35_9_8 > -183.337 > 9.1345e-05 > 1 > 2_R_4_20_1_3 > 5_R_19_6_7_4 > 7_R_5_35_9_8 > 2_R_4_20_1_3 > 5_R_19_6_7_4 > 7_R_5_35_9_8 > ZINC02130666-498 $$$$ ZINC02130707 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.0826 7.5090 -2.3224 C 0 0 0 0 0 0 6.9334 6.4319 -3.4156 C 0 0 0 0 0 0 7.4696 6.9461 -4.7626 C 0 0 0 0 0 0 7.5380 5.0520 -3.0191 C 0 0 1 0 0 0 7.3540 4.3383 -3.8234 H 0 0 0 0 0 0 9.0500 5.0008 -2.7210 C 0 0 0 0 0 0 9.3809 4.9327 -1.5091 O 0 0 0 0 0 0 6.9198 4.5384 -1.8124 N 0 0 0 0 0 0 5.7280 3.9706 -1.6518 C 0 0 0 0 0 0 4.8922 3.8813 -2.5541 O 0 0 0 0 0 0 5.4293 3.4245 -0.2529 C 0 0 0 0 0 0 4.0070 3.0423 -0.1290 N 0 0 0 0 0 0 3.6761 1.7418 -0.3620 C 0 0 0 0 0 0 4.4917 0.8561 -0.6372 O 0 0 0 0 0 0 2.2194 1.3833 -0.2540 C 0 0 0 0 0 0 1.7430 0.0852 -0.5390 C 0 0 0 0 0 0 0.3675 -0.2010 -0.4189 C 0 0 0 0 0 0 -0.5312 0.8073 -0.0138 C 0 0 0 0 0 0 -0.0585 2.1037 0.2719 C 0 0 0 0 0 0 1.3177 2.3808 0.1483 C 0 0 0 0 0 0 1.8346 3.6588 0.4236 N 0 0 0 0 0 0 1.2067 4.3885 0.7217 H 0 0 0 0 0 0 3.1312 3.9984 0.3017 C 0 0 0 0 0 0 3.4615 5.1445 0.5999 O 0 0 0 0 0 0 6.6210 7.1917 -1.3874 H 0 0 0 0 0 0 8.1335 7.7157 -2.1157 H 0 0 0 0 0 0 6.6096 8.4438 -2.6210 H 0 0 0 0 0 0 5.8640 6.2742 -3.5580 H 0 0 0 0 0 0 7.3357 6.1983 -5.5444 H 0 0 0 0 0 0 6.9562 7.8544 -5.0758 H 0 0 0 0 0 0 8.5364 7.1665 -4.7033 H 0 0 0 0 0 0 7.6444 4.5321 -1.0926 H 0 0 0 0 0 0 5.7136 4.1764 0.4853 H 0 0 0 0 0 0 6.1052 2.5893 -0.0635 H 0 0 0 0 0 0 2.4335 -0.6858 -0.8521 H 0 0 0 0 0 0 0.0038 -1.1941 -0.6404 H 0 0 0 0 0 0 -1.5847 0.5861 0.0753 H 0 0 0 0 0 0 -0.7517 2.8730 0.5795 H 0 0 0 0 0 0 9.8392 4.9898 -3.6880 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M CHG 1 39 -1 M END > ZINC02130707 > 4_S_8_6_2_5 > -74.6776 > 8.54193e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC02130707-499 $$$$ ZINC02133534 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8788 5.4213 -1.1983 C 0 0 0 0 0 0 4.6980 4.4118 -0.0310 C 0 0 1 0 0 0 5.5983 3.7983 -0.0746 H 0 0 0 0 0 0 4.7628 5.0867 1.3540 C 0 0 0 0 0 0 3.9807 4.7564 2.2453 O 0 0 0 0 0 0 5.7247 5.9982 1.5295 N 0 0 0 0 0 0 5.9782 6.7353 2.7662 C 0 0 0 0 0 0 7.1731 7.6911 2.5780 C 0 0 0 0 0 0 7.5169 8.4869 3.8392 C 0 0 0 0 0 0 6.8300 8.3052 4.8672 O 0 0 0 0 0 0 3.4614 3.5759 -0.1446 N 0 0 0 0 0 0 3.6139 2.2291 0.0408 C 0 0 0 0 0 0 4.7039 1.6639 0.1825 O 0 0 0 0 0 0 2.3707 1.3823 0.0364 C 0 0 0 0 0 0 2.4147 -0.0172 0.2219 C 0 0 0 0 0 0 1.2204 -0.7668 0.2107 C 0 0 0 0 0 0 -0.0172 -0.1205 0.0147 C 0 0 0 0 0 0 -0.0641 1.2755 -0.1702 C 0 0 0 0 0 0 1.1353 2.0150 -0.1576 C 0 0 0 0 0 0 1.1379 3.4060 -0.3371 N 0 0 0 0 0 0 0.2589 3.8865 -0.4492 H 0 0 0 0 0 0 2.2382 4.1799 -0.3168 C 0 0 0 0 0 0 2.0760 5.3875 -0.4716 O 0 0 0 0 0 0 4.2652 6.3156 -1.0843 H 0 0 0 0 0 0 5.9124 5.7634 -1.2571 H 0 0 0 0 0 0 4.6400 4.9649 -2.1586 H 0 0 0 0 0 0 6.3239 6.2140 0.7509 H 0 0 0 0 0 0 5.0878 7.2984 3.0519 H 0 0 0 0 0 0 6.1808 6.0356 3.5793 H 0 0 0 0 0 0 8.0651 7.1354 2.2914 H 0 0 0 0 0 0 6.9672 8.4086 1.7846 H 0 0 0 0 0 0 3.3633 -0.5125 0.3770 H 0 0 0 0 0 0 1.2555 -1.8370 0.3565 H 0 0 0 0 0 0 -0.9314 -0.6958 0.0100 H 0 0 0 0 0 0 -1.0152 1.7667 -0.3164 H 0 0 0 0 0 0 8.4818 9.2738 3.7393 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 36 -1 M END > ZINC02133534 > 2_S_11_4_1_3 > -40.8962 > 0.000114885 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC02133534-500 $$$$ ZINC02135353 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.9124 5.3820 -1.1558 C 0 0 0 0 0 0 4.7159 4.3834 0.0183 C 0 0 1 0 0 0 5.6111 3.7618 -0.0143 H 0 0 0 0 0 0 4.7779 5.0654 1.3995 C 0 0 0 0 0 0 4.0096 4.7267 2.3002 O 0 0 0 0 0 0 5.7212 5.9963 1.5701 N 0 0 0 0 0 0 5.9501 6.7349 2.8015 C 0 0 0 0 0 0 7.1355 7.6881 2.6170 C 0 0 0 0 0 0 7.4475 8.5105 3.8796 C 0 0 0 0 0 0 8.6357 9.4534 3.6836 C 0 0 0 0 0 0 9.2060 9.4657 2.5702 O 0 0 0 0 0 0 3.4720 3.5598 -0.1007 N 0 0 0 0 0 0 3.6115 2.2090 0.0633 C 0 0 0 0 0 0 4.6946 1.6336 0.2147 O 0 0 0 0 0 0 2.3618 1.3727 0.0266 C 0 0 0 0 0 0 2.3928 -0.0309 0.1811 C 0 0 0 0 0 0 1.1929 -0.7704 0.1398 C 0 0 0 0 0 0 -0.0374 -0.1100 -0.0554 C 0 0 0 0 0 0 -0.0714 1.2902 -0.2095 C 0 0 0 0 0 0 1.1336 2.0196 -0.1668 C 0 0 0 0 0 0 1.1489 3.4143 -0.3150 N 0 0 0 0 0 0 0.2747 3.9037 -0.4277 H 0 0 0 0 0 0 2.2553 4.1781 -0.2678 C 0 0 0 0 0 0 2.1056 5.3911 -0.3897 O 0 0 0 0 0 0 5.9470 5.7229 -1.2053 H 0 0 0 0 0 0 4.6865 4.9161 -2.1147 H 0 0 0 0 0 0 4.2976 6.2776 -1.0603 H 0 0 0 0 0 0 6.3179 6.2262 0.7912 H 0 0 0 0 0 0 5.0504 7.2936 3.0651 H 0 0 0 0 0 0 6.1476 6.0372 3.6171 H 0 0 0 0 0 0 8.0259 7.1225 2.3372 H 0 0 0 0 0 0 6.9357 8.3736 1.7917 H 0 0 0 0 0 0 6.5861 9.1121 4.1670 H 0 0 0 0 0 0 7.6765 7.8531 4.7174 H 0 0 0 0 0 0 3.3356 -0.5375 0.3344 H 0 0 0 0 0 0 1.2179 -1.8440 0.2608 H 0 0 0 0 0 0 -0.9558 -0.6779 -0.0842 H 0 0 0 0 0 0 -1.0170 1.7918 -0.3561 H 0 0 0 0 0 0 8.9511 10.1513 4.6691 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 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 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M CHG 1 39 -1 M END > ZINC02135353 > 2_S_12_4_1_3 > -58.588 > 0.000100155 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC02135353-501 $$$$ ZINC02136320 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.1384 1.2715 -0.4414 C 0 0 0 0 0 0 -0.8451 1.7107 0.8661 C 0 0 1 0 0 0 -0.1838 1.4126 1.6820 H 0 0 0 0 0 0 -0.9391 3.2460 0.8876 C 0 0 0 0 0 0 -1.9629 3.8198 0.5198 O 0 0 0 0 0 0 0.1567 3.9010 1.2802 N 0 0 0 0 0 0 0.2954 5.3488 1.3102 C 0 0 0 0 0 0 1.7718 5.7196 1.4809 C 0 0 0 0 0 0 2.0090 7.2396 1.5108 C 0 0 0 0 0 0 3.4895 7.5960 1.6510 C 0 0 0 0 0 0 4.3181 6.6628 1.7383 O 0 0 0 0 0 0 -2.1820 1.0767 1.0328 N 0 0 0 0 0 0 -3.0947 1.0904 -0.0490 C 0 0 0 0 0 0 -4.2692 0.5339 -0.0341 N 0 0 0 0 0 0 -4.7005 -0.0762 1.1497 C 0 0 0 0 0 0 -5.9663 -0.6959 1.1837 C 0 0 0 0 0 0 -6.4276 -1.3070 2.3661 C 0 0 0 0 0 0 -5.6255 -1.3008 3.5237 C 0 0 0 0 0 0 -4.3598 -0.6834 3.4976 C 0 0 0 0 0 0 -3.8964 -0.0719 2.3123 C 0 0 0 0 0 0 -2.5483 0.5891 2.2455 C 0 0 0 0 0 0 -1.8304 0.6267 3.2486 O 0 0 0 0 0 0 -0.1317 0.1861 -0.5432 H 0 0 0 0 0 0 0.9029 1.5975 -0.4386 H 0 0 0 0 0 0 -0.5898 1.6976 -1.3380 H 0 0 0 0 0 0 0.9657 3.3705 1.5653 H 0 0 0 0 0 0 -0.0938 5.7815 0.3866 H 0 0 0 0 0 0 -0.2982 5.7536 2.1312 H 0 0 0 0 0 0 2.1622 5.2848 2.4025 H 0 0 0 0 0 0 2.3570 5.2888 0.6666 H 0 0 0 0 0 0 1.6398 7.7025 0.5965 H 0 0 0 0 0 0 1.4733 7.6950 2.3428 H 0 0 0 0 0 0 -2.7412 1.6228 -0.9318 H 0 0 0 0 0 0 -6.5884 -0.6995 0.3003 H 0 0 0 0 0 0 -7.3994 -1.7776 2.3845 H 0 0 0 0 0 0 -5.9798 -1.7668 4.4316 H 0 0 0 0 0 0 -3.7435 -0.6770 4.3859 H 0 0 0 0 0 0 3.7616 8.8139 1.6663 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 38 -1 M END > ZINC02136320 > 2_S_12_4_1_3 > -41.9557 > 0.000103385 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC02136320-502 $$$$ ZINC02136484 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.5639 0.7537 0.0608 C 0 0 0 0 0 0 2.3493 -0.6776 -0.4167 C 0 0 0 0 0 0 0.8552 -0.7318 -0.7857 C 0 0 2 0 0 0 0.2441 -1.0342 0.0661 H 0 0 0 0 0 0 1.5639 1.5750 -0.7567 C 0 0 0 0 0 0 0.5926 -1.6354 -1.9919 C 0 0 0 0 0 0 0.0304 -1.1409 -2.9680 O 0 0 0 0 0 0 1.0397 -2.8946 -1.9483 N 0 0 0 0 0 0 1.1318 -3.7840 -3.1041 C 0 0 0 0 0 0 2.5749 -3.7933 -3.6474 C 0 0 0 0 0 0 3.0010 -2.4351 -4.2432 C 0 0 0 0 0 0 4.4768 -2.4506 -4.6521 C 0 0 0 0 0 0 4.8012 -3.5897 -5.6433 C 0 0 0 0 0 0 4.2728 -4.9517 -5.1305 C 0 0 0 0 0 0 2.7951 -4.8916 -4.7011 C 0 0 0 0 0 0 6.3186 -3.6521 -5.9116 C 0 0 0 0 0 0 6.7886 -4.7426 -6.2983 O 0 0 0 0 0 0 3.5943 1.0924 -0.0652 H 0 0 0 0 0 0 2.3241 0.8261 1.1233 H 0 0 0 0 0 0 2.6225 -1.4138 0.3410 H 0 0 0 0 0 0 2.9843 -0.8613 -1.2870 H 0 0 0 0 0 0 2.0480 1.9892 -1.6434 H 0 0 0 0 0 0 1.1576 2.4090 -0.1822 H 0 0 0 0 0 0 1.4970 -3.2293 -1.1127 H 0 0 0 0 0 0 0.8511 -4.7879 -2.7829 H 0 0 0 0 0 0 0.4274 -3.5068 -3.8917 H 0 0 0 0 0 0 3.2418 -4.0192 -2.8132 H 0 0 0 0 0 0 2.3836 -2.1977 -5.1107 H 0 0 0 0 0 0 2.8657 -1.6225 -3.5358 H 0 0 0 0 0 0 5.1058 -2.5554 -3.7665 H 0 0 0 0 0 0 4.7458 -1.4924 -5.0996 H 0 0 0 0 0 0 4.3270 -3.3692 -6.5992 H 0 0 0 0 0 0 4.8891 -5.2828 -4.2932 H 0 0 0 0 0 0 4.4005 -5.7068 -5.9079 H 0 0 0 0 0 0 2.4996 -5.8644 -4.3071 H 0 0 0 0 0 0 2.1698 -4.7069 -5.5756 H 0 0 0 0 0 0 0.5021 0.6430 -1.1910 N 0 3 0 0 0 0 -0.4160 0.8868 -0.8536 H 0 0 0 0 0 0 0.4584 0.5711 -2.2070 H 0 0 0 0 0 0 6.9814 -2.6096 -5.7136 O 0 5 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 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 37 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 2 37 1 40 -1 M END > ZINC02136484 > 3_R_37_6_2_4 > -33.5772 > 0.000105034 > 1 > 3_R_37_6_2_4 > 3_R_37_6_2_4 > ZINC02136484-503 $$$$ ZINC02137694 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.2454 -2.2319 -1.1343 C 0 0 0 0 0 0 -0.2468 -2.5214 -1.4181 C 0 0 0 0 0 0 -0.4085 -4.0581 -1.4910 C 0 0 0 0 0 0 -1.2360 -1.8621 -0.3797 C 0 0 1 0 0 0 -0.7652 -2.0362 0.5879 H 0 0 0 0 0 0 -1.3652 -0.3137 -0.3971 C 0 0 0 0 0 0 -2.4564 0.2184 -0.1755 O 0 0 0 0 0 0 -0.2675 0.4050 -0.6105 N 0 0 0 0 0 0 -0.0682 1.8180 -0.3515 C 0 0 0 0 0 0 1.2843 1.9241 0.3532 C 0 0 0 0 0 0 2.0549 0.9376 0.2416 O 0 0 0 0 0 0 -2.6086 -2.4605 -0.4269 N 0 0 0 0 0 0 -3.0677 -3.0660 0.7083 C 0 0 0 0 0 0 -2.4010 -3.2308 1.7353 O 0 0 0 0 0 0 -4.4778 -3.5906 0.6891 C 0 0 0 0 0 0 -5.0680 -4.1977 1.8195 C 0 0 0 0 0 0 -6.3930 -4.6754 1.7514 C 0 0 0 0 0 0 -7.1290 -4.5478 0.5556 C 0 0 0 0 0 0 -6.5428 -3.9429 -0.5740 C 0 0 0 0 0 0 -5.2182 -3.4688 -0.4950 C 0 0 0 0 0 0 -4.5933 -2.8612 -1.5939 N 0 0 0 0 0 0 -5.1068 -2.7562 -2.4545 H 0 0 0 0 0 0 -3.3415 -2.3681 -1.5869 C 0 0 0 0 0 0 -2.9219 -1.8847 -2.6362 O 0 0 0 0 0 0 1.5057 -2.4313 -0.0940 H 0 0 0 0 0 0 1.8968 -2.8454 -1.7563 H 0 0 0 0 0 0 1.5282 -1.2035 -1.3521 H 0 0 0 0 0 0 -0.4527 -2.1205 -2.4112 H 0 0 0 0 0 0 -1.3866 -4.3589 -1.8627 H 0 0 0 0 0 0 0.3221 -4.5004 -2.1685 H 0 0 0 0 0 0 -0.2674 -4.5134 -0.5100 H 0 0 0 0 0 0 0.6448 -0.0466 -0.5751 H 0 0 0 0 0 0 -0.0440 2.3806 -1.2833 H 0 0 0 0 0 0 -0.8464 2.2348 0.2889 H 0 0 0 0 0 0 -4.5043 -4.2923 2.7374 H 0 0 0 0 0 0 -6.8435 -5.1366 2.6185 H 0 0 0 0 0 0 -8.1447 -4.9118 0.5059 H 0 0 0 0 0 0 -7.1113 -3.8448 -1.4873 H 0 0 0 0 0 0 1.5299 2.9767 0.9752 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M CHG 1 39 -1 M END > ZINC02137694 > 4_S_12_6_2_5 > -64.3953 > 7.25047e-05 > 1 > 4_S_12_6_2_5 > 4_S_12_6_2_5 > ZINC02137694-504 $$$$ ZINC02138171 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -0.2676 4.2637 -8.8967 C 0 0 0 0 0 0 1.1299 3.8426 -8.4163 C 0 0 0 0 0 0 1.1300 2.7170 -7.3479 C 0 0 1 0 0 0 0.4638 3.0345 -6.5417 H 0 0 0 0 0 0 0.5441 1.4111 -7.9352 C 0 0 0 0 0 0 2.5390 2.4853 -6.7194 C 0 0 1 0 0 0 3.2401 2.2341 -7.5166 H 0 0 0 0 0 0 3.0917 3.7337 -6.0068 C 0 0 0 0 0 0 3.9538 4.4093 -6.5605 O 0 0 0 0 0 0 2.6303 4.0184 -4.7851 N 0 0 0 0 0 0 3.0570 5.1278 -3.9330 C 0 0 0 0 0 0 2.7799 4.7821 -2.4508 C 0 0 0 0 0 0 3.7336 3.6330 -2.0015 C 0 0 0 0 0 0 3.1333 2.5862 -1.0486 C 0 0 0 0 0 0 1.7285 2.1416 -1.4889 C 0 0 0 0 0 0 0.8109 3.3718 -1.3657 C 0 0 0 0 0 0 1.2459 4.5728 -2.2299 C 0 0 0 0 0 0 1.7486 1.5183 -2.8981 C 0 0 0 0 0 0 2.6429 0.7015 -3.1986 O 0 0 0 0 0 0 3.3808 1.2333 -5.2715 H 0 0 0 0 0 0 1.8629 1.5426 -5.0133 H 0 0 0 0 0 0 -0.7623 3.4787 -9.4678 H 0 0 0 0 0 0 -0.9122 4.5309 -8.0584 H 0 0 0 0 0 0 -0.2015 5.1361 -9.5478 H 0 0 0 0 0 0 1.6047 4.7406 -8.0193 H 0 0 0 0 0 0 1.7356 3.5460 -9.2739 H 0 0 0 0 0 0 0.4305 0.6309 -7.1824 H 0 0 0 0 0 0 -0.4554 1.5670 -8.3400 H 0 0 0 0 0 0 1.1649 1.0192 -8.7417 H 0 0 0 0 0 0 1.9333 3.3926 -4.3619 H 0 0 0 0 0 0 2.5134 6.0278 -4.2238 H 0 0 0 0 0 0 4.1180 5.3405 -4.0797 H 0 0 0 0 0 0 3.0552 5.6513 -1.8513 H 0 0 0 0 0 0 4.6263 4.0621 -1.5454 H 0 0 0 0 0 0 4.1143 3.0939 -2.8692 H 0 0 0 0 0 0 3.0851 2.9949 -0.0392 H 0 0 0 0 0 0 3.7962 1.7215 -0.9892 H 0 0 0 0 0 0 1.3718 1.3666 -0.8102 H 0 0 0 0 0 0 -0.2147 3.0951 -1.6145 H 0 0 0 0 0 0 0.7845 3.6801 -0.3204 H 0 0 0 0 0 0 0.8228 5.4817 -1.8009 H 0 0 0 0 0 0 0.7263 4.4821 -3.1833 H 0 0 0 0 0 0 1.0179 1.9718 -3.8117 O 0 5 0 0 0 0 2.5236 1.3448 -5.7946 N 0 3 0 0 0 0 2.2390 0.4768 -6.2030 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 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 20 44 1 0 0 0 21 44 1 0 0 0 44 45 1 0 0 0 M CHG 2 43 -1 44 1 M END > ZINC02138171 > 3_R_6_2_5_4 > 6_S_44_8_3_7 > -122.1 > 7.8557e-05 > 1 > 3_R_6_2_5_4 > 6_S_44_8_3_7 > 3_R_6_2_5_4 > 6_S_44_8_3_7 > ZINC02138171-505 $$$$ ZINC02144644 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.0365 -1.7859 1.5586 C 0 0 0 0 0 0 1.4849 -0.6629 0.7059 C 0 0 0 0 0 0 0.1185 -0.3284 0.7528 C 0 0 0 0 0 0 -0.3538 0.7381 -0.0631 C 0 0 0 0 0 0 0.5827 1.3879 -0.9110 C 0 0 0 0 0 0 1.9250 0.9617 -0.8686 C 0 0 0 0 0 0 2.3756 -0.0304 -0.0755 N 0 0 0 0 0 0 0.1411 2.4994 -1.8659 C 0 0 0 0 0 0 1.1310 2.9486 -2.7671 O 0 0 0 0 0 0 -1.7820 1.1686 -0.0298 C 0 0 0 0 0 0 -2.7606 0.4537 0.3778 N 0 0 0 0 0 0 -4.1414 0.9445 0.3297 C 0 0 0 0 0 0 -4.4417 2.1294 -0.6205 C 0 0 0 0 0 0 -3.9603 1.8636 -1.9254 O 0 0 0 0 0 0 -3.6985 3.2483 -2.8430 S 0 0 0 0 0 0 -3.3021 2.7140 -4.1517 O 0 0 0 0 0 0 -4.9986 3.9318 -2.8005 O 0 0 0 0 0 0 -0.7214 -1.0335 1.5751 O 0 0 0 0 0 0 1.5399 -2.7216 1.3036 H 0 0 0 0 0 0 3.1091 -1.9114 1.4113 H 0 0 0 0 0 0 1.8532 -1.5758 2.6119 H 0 0 0 0 0 0 2.6785 1.4233 -1.4890 H 0 0 0 0 0 0 -0.7024 2.1457 -2.4620 H 0 0 0 0 0 0 -0.2011 3.3594 -1.2885 H 0 0 0 0 0 0 0.6922 3.5407 -3.3650 H 0 0 0 0 0 0 -1.9540 2.1847 -0.3830 H 0 0 0 0 0 0 -4.7787 0.1145 0.0225 H 0 0 0 0 0 0 -4.4681 1.2045 1.3371 H 0 0 0 0 0 0 -5.5172 2.2952 -0.6873 H 0 0 0 0 0 0 -4.0250 3.0578 -0.2264 H 0 0 0 0 0 0 -1.6227 -0.7677 1.3847 H 0 0 0 0 0 0 -2.6158 3.9262 -2.1125 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 32 1 0 0 0 18 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02144644 > -46.9709 > 4.24318e-05 > 1 > ZINC02144644-506 $$$$ ZINC02145392 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.3153 2.0625 0.1978 C 0 0 0 0 0 0 0.0594 1.4377 0.0123 C 0 0 0 0 0 0 1.0461 2.1539 -0.1221 O 0 0 0 0 0 0 0.1146 0.1024 0.0210 N 0 0 0 0 0 0 1.3406 -0.6887 -0.0372 C 0 0 1 0 0 0 2.1356 -0.1866 0.5189 H 0 0 0 0 0 0 1.0492 -2.0723 0.5628 C 0 0 1 0 0 0 0.2754 -2.5775 -0.0193 H 0 0 0 0 0 0 2.3248 -2.9186 0.5619 C 0 0 2 0 0 0 3.0882 -2.4504 1.1874 H 0 0 0 0 0 0 2.8303 -3.0335 -0.8966 C 0 0 1 0 0 0 2.1078 -3.5866 -1.5009 H 0 0 0 0 0 0 2.9955 -1.7200 -1.4260 O 0 0 0 0 0 0 1.8334 -0.9395 -1.4877 C 0 0 2 0 0 0 1.0605 -1.4457 -2.0710 H 0 0 0 0 0 0 2.1152 0.2873 -2.0772 O 0 0 0 0 0 0 2.3620 0.3393 -3.4321 C 0 0 0 0 0 0 2.5032 -0.7933 -4.2723 C 0 0 0 0 0 0 2.7577 -0.6300 -5.6467 C 0 0 0 0 0 0 2.8737 0.6611 -6.1952 C 0 0 0 0 0 0 2.7387 1.8040 -5.3741 C 0 0 0 0 0 0 2.4844 1.6247 -3.9952 C 0 0 0 0 0 0 2.8604 3.1598 -5.9463 N 0 3 0 0 0 0 2.7261 4.1222 -5.1979 O 0 0 0 0 0 0 3.0880 3.2609 -7.1481 O 0 5 0 0 0 0 4.2154 -3.6842 -1.0085 C 0 0 0 0 0 0 4.5241 -3.8284 -2.3779 O 0 0 0 0 0 0 1.9643 -4.1769 1.1122 O 0 0 0 0 0 0 0.6007 -1.9850 1.8991 O 0 0 0 0 0 0 -1.7383 1.7765 1.1607 H 0 0 0 0 0 0 -1.2430 3.1501 0.1679 H 0 0 0 0 0 0 -1.9914 1.7448 -0.5956 H 0 0 0 0 0 0 -0.7227 -0.4012 0.2664 H 0 0 0 0 0 0 2.4300 -1.7988 -3.8865 H 0 0 0 0 0 0 2.8672 -1.4972 -6.2822 H 0 0 0 0 0 0 3.0699 0.7746 -7.2521 H 0 0 0 0 0 0 2.3786 2.4856 -3.3494 H 0 0 0 0 0 0 4.9783 -3.0818 -0.5127 H 0 0 0 0 0 0 4.2208 -4.6713 -0.5454 H 0 0 0 0 0 0 4.5172 -2.9584 -2.7564 H 0 0 0 0 0 0 2.7401 -4.7127 1.1992 H 0 0 0 0 0 0 0.7125 -2.8631 2.2481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02145392 > 5_S_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_R_16_13_5_15 > 9.08087 > 5.96118e-05 > 1 > 5_S_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_R_16_13_5_15 > ZINC02145392-507 $$$$ ZINC02151201 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0003 4.1712 -0.0693 C 0 0 0 0 0 0 1.1998 3.4197 0.0344 O 0 0 0 0 0 0 1.1247 2.0449 -0.0475 C 0 0 0 0 0 0 -0.0929 1.3344 -0.2580 C 0 0 0 0 0 0 -0.1121 -0.0764 -0.3184 C 0 0 0 0 0 0 1.1044 -0.7618 -0.1703 C 0 0 0 0 0 0 2.2883 -0.0863 0.0341 C 0 0 0 0 0 0 2.3368 1.3205 0.0970 C 0 0 0 0 0 0 3.5215 1.9698 0.3281 O 0 0 0 0 0 0 4.0897 2.5462 -0.8361 C 0 0 0 0 0 0 3.3479 -1.0901 0.1642 C 0 0 0 0 0 0 4.5486 -0.8888 0.3339 O 0 0 0 0 0 0 2.7637 -2.3237 0.0675 O 0 0 0 0 0 0 1.3789 -2.2307 -0.1854 C 0 0 1 0 0 0 1.1580 -2.6734 -1.1605 H 0 0 0 0 0 0 0.6366 -2.9294 0.8362 N 0 0 0 0 0 0 0.4462 -4.2504 0.8054 C 0 0 0 0 0 0 0.7635 -4.9682 -0.1372 O 0 0 0 0 0 0 -0.1387 -4.7099 1.9090 N 0 0 0 0 0 0 -0.4774 -6.1018 2.1529 C 0 0 0 0 0 0 -0.4556 -6.3546 3.6657 C 0 0 0 0 0 0 -1.1199 -5.2913 4.3322 O 0 0 0 0 0 0 0.2322 5.2316 0.0298 H 0 0 0 0 0 0 -0.4772 4.0282 -1.0395 H 0 0 0 0 0 0 -0.7026 3.9128 0.7237 H 0 0 0 0 0 0 -1.0319 1.8529 -0.3731 H 0 0 0 0 0 0 -1.0364 -0.6135 -0.4772 H 0 0 0 0 0 0 4.2562 1.7913 -1.6059 H 0 0 0 0 0 0 3.4572 3.3325 -1.2492 H 0 0 0 0 0 0 5.0541 2.9891 -0.5884 H 0 0 0 0 0 0 0.3779 -2.4011 1.6517 H 0 0 0 0 0 0 -0.3930 -4.1012 2.6741 H 0 0 0 0 0 0 -1.4733 -6.2893 1.7494 H 0 0 0 0 0 0 0.2089 -6.7815 1.6430 H 0 0 0 0 0 0 -0.9336 -7.3070 3.9009 H 0 0 0 0 0 0 0.5734 -6.4121 4.0249 H 0 0 0 0 0 0 -1.1504 -5.4868 5.2579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 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 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02151201 > 14_R_13_16_6_15 > -22.8484 > 9.66351e-05 > 1 > 14_R_13_16_6_15 > 14_R_13_16_6_15 > ZINC02151201-508 $$$$ ZINC02151203 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.4067 0.9636 0.0615 C 0 0 0 0 0 0 -0.9125 1.5765 1.2373 O 0 0 0 0 0 0 -0.8677 2.9517 1.3347 C 0 0 0 0 0 0 -0.3133 3.7944 0.3277 C 0 0 0 0 0 0 -0.3074 5.1988 0.4752 C 0 0 0 0 0 0 -0.8591 5.7438 1.6459 C 0 0 0 0 0 0 -1.3984 4.9396 2.6267 C 0 0 0 0 0 0 -1.4162 3.5358 2.5063 C 0 0 0 0 0 0 -1.9820 2.7568 3.4818 O 0 0 0 0 0 0 -1.0336 2.1325 4.3309 C 0 0 0 0 0 0 -1.8958 5.8184 3.6887 C 0 0 0 0 0 0 -2.4250 5.4832 4.7464 O 0 0 0 0 0 0 -1.6702 7.1099 3.2968 O 0 0 0 0 0 0 -0.9901 7.1729 2.0625 C 0 0 2 0 0 0 -0.0134 7.6414 2.2116 H 0 0 0 0 0 0 -1.7511 7.9463 1.1107 N 0 0 0 0 0 0 -1.7114 9.2804 1.0779 C 0 0 0 0 0 0 -0.9449 9.9615 1.7509 O 0 0 0 0 0 0 -2.5871 9.7986 0.2201 N 0 0 0 0 0 0 -2.7861 11.2200 -0.0067 C 0 0 0 0 0 0 -3.3355 11.4228 -1.4250 C 0 0 0 0 0 0 -4.3337 10.4489 -1.6927 O 0 0 0 0 0 0 -0.5307 -0.1165 0.1388 H 0 0 0 0 0 0 0.6578 1.1641 -0.0665 H 0 0 0 0 0 0 -0.9484 1.2942 -0.8257 H 0 0 0 0 0 0 0.1129 3.3840 -0.5744 H 0 0 0 0 0 0 0.1128 5.8364 -0.2896 H 0 0 0 0 0 0 -0.4044 1.4278 3.7865 H 0 0 0 0 0 0 -0.3931 2.8721 4.8135 H 0 0 0 0 0 0 -1.5543 1.5804 5.1129 H 0 0 0 0 0 0 -2.4275 7.4484 0.5579 H 0 0 0 0 0 0 -3.2111 9.2207 -0.3254 H 0 0 0 0 0 0 -3.4993 11.5868 0.7329 H 0 0 0 0 0 0 -1.8624 11.7863 0.1307 H 0 0 0 0 0 0 -3.7468 12.4277 -1.5343 H 0 0 0 0 0 0 -2.5346 11.3202 -2.1591 H 0 0 0 0 0 0 -4.7308 10.6436 -2.5295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 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 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02151203 > 14_S_13_16_6_15 > -22.598 > 5.60051e-05 > 1 > 14_S_13_16_6_15 > 14_S_13_16_6_15 > ZINC02151203-509 $$$$ ZINC02158083 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.3045 3.1366 0.6736 C 0 0 0 0 0 0 -1.7344 4.4090 0.4789 C 0 0 0 0 0 0 -0.3480 4.5456 0.2330 C 0 0 0 0 0 0 0.3220 5.8451 0.0338 C 0 0 0 0 0 0 1.6537 5.8721 -0.1737 C 0 0 0 0 0 0 2.4801 4.6465 -0.2377 C 0 0 0 0 0 0 3.6891 4.6853 -0.4541 O 0 0 0 0 0 0 1.8183 3.4649 -0.0578 O 0 0 0 0 0 0 0.4626 3.3876 0.1784 C 0 0 0 0 0 0 -0.1150 2.1156 0.3684 C 0 0 0 0 0 0 -1.4938 1.9877 0.6180 C 0 0 0 0 0 0 -2.0355 0.7504 0.8058 O 0 0 0 0 0 0 -0.4922 7.1333 0.1121 C 0 0 0 0 0 0 -0.8721 7.5917 1.5200 C 0 0 0 0 0 0 -0.0033 7.7361 2.3754 O 0 0 0 0 0 0 -2.1724 7.7970 1.7553 N 0 0 0 0 0 0 -2.7351 8.1366 3.0541 C 0 0 0 0 0 0 -4.2445 7.8621 3.0492 C 0 0 0 0 0 0 -4.9202 8.1777 4.3889 C 0 0 0 0 0 0 -6.4238 7.8654 4.3510 C 0 0 0 0 0 0 -7.1404 8.1665 5.6811 C 0 0 0 0 0 0 -8.6365 7.8432 5.6338 C 0 0 0 0 0 0 -9.1078 7.3588 4.5808 O 0 0 0 0 0 0 -3.3646 3.0570 0.8677 H 0 0 0 0 0 0 -2.3807 5.2702 0.5332 H 0 0 0 0 0 0 2.1705 6.8120 -0.2957 H 0 0 0 0 0 0 0.5066 1.2331 0.3276 H 0 0 0 0 0 0 -2.9507 0.7659 1.0427 H 0 0 0 0 0 0 0.1051 7.9443 -0.3061 H 0 0 0 0 0 0 -1.3663 7.0572 -0.5347 H 0 0 0 0 0 0 -2.8237 7.6857 0.9950 H 0 0 0 0 0 0 -2.2511 7.5489 3.8371 H 0 0 0 0 0 0 -2.5345 9.1867 3.2719 H 0 0 0 0 0 0 -4.7244 8.4499 2.2652 H 0 0 0 0 0 0 -4.4233 6.8140 2.8044 H 0 0 0 0 0 0 -4.4516 7.5984 5.1855 H 0 0 0 0 0 0 -4.7739 9.2289 4.6400 H 0 0 0 0 0 0 -6.9024 8.4388 3.5555 H 0 0 0 0 0 0 -6.5764 6.8148 4.0988 H 0 0 0 0 0 0 -6.7008 7.5869 6.4919 H 0 0 0 0 0 0 -7.0345 9.2186 5.9427 H 0 0 0 0 0 0 -9.2846 8.0918 6.6714 O 0 5 0 0 0 0 1 11 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 9 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 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC02158083 > -20.6908 > 0.000141062 > 1 > ZINC02158083-510 $$$$ ZINC02159755 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6598 3.5584 0.4775 C 0 0 0 0 0 0 0.8292 2.0739 0.1561 C 0 0 0 0 0 0 2.2110 1.5743 0.0408 C 0 0 0 0 0 0 3.3545 2.4015 0.1689 C 0 0 0 0 0 0 4.6491 1.8569 0.0494 C 0 0 0 0 0 0 4.8024 0.4824 -0.1979 C 0 0 0 0 0 0 3.6767 -0.3444 -0.3254 C 0 0 0 0 0 0 2.3801 0.1952 -0.2085 C 0 0 0 0 0 0 1.3070 -0.6514 -0.3509 O 0 0 0 0 0 0 0.0119 -0.2353 -0.2792 C 0 0 0 0 0 0 -0.9006 -1.0420 -0.4545 O 0 0 0 0 0 0 -0.2131 1.2176 -0.0016 C 0 0 0 0 0 0 -1.6789 1.6338 0.1220 C 0 0 0 0 0 0 -2.1800 1.8106 1.5609 C 0 0 0 0 0 0 -1.5600 1.2496 2.4670 O 0 0 0 0 0 0 -3.2443 2.6140 1.7942 N 0 0 0 0 0 0 -4.1007 3.2022 0.7564 C 0 0 0 0 0 0 -3.8024 4.7045 0.6336 C 0 0 0 0 0 0 -3.9637 5.4306 1.9902 C 0 0 0 0 0 0 -3.2226 4.6791 3.1232 C 0 0 0 0 0 0 -3.5248 3.1671 3.1246 C 0 0 0 0 0 0 -3.4918 6.8946 1.9012 C 0 0 0 0 0 0 -3.2329 7.4776 2.9757 O 0 0 0 0 0 0 3.8625 -1.6773 -0.5658 O 0 0 0 0 0 0 6.0271 -0.0938 -0.3225 O 0 0 0 0 0 0 1.1516 3.7962 1.4213 H 0 0 0 0 0 0 1.1016 4.1734 -0.3067 H 0 0 0 0 0 0 -0.3749 3.8781 0.5855 H 0 0 0 0 0 0 3.2581 3.4596 0.3618 H 0 0 0 0 0 0 5.5187 2.4901 0.1485 H 0 0 0 0 0 0 -1.7924 2.5666 -0.4276 H 0 0 0 0 0 0 -2.3427 0.9320 -0.3821 H 0 0 0 0 0 0 -4.0126 2.7104 -0.2113 H 0 0 0 0 0 0 -5.1426 3.0665 1.0487 H 0 0 0 0 0 0 -4.4640 5.1595 -0.1048 H 0 0 0 0 0 0 -2.7879 4.8524 0.2602 H 0 0 0 0 0 0 -5.0241 5.4645 2.2381 H 0 0 0 0 0 0 -3.4899 5.1129 4.0878 H 0 0 0 0 0 0 -2.1480 4.8352 3.0142 H 0 0 0 0 0 0 -4.5734 2.9977 3.3701 H 0 0 0 0 0 0 -2.9494 2.6797 3.9131 H 0 0 0 0 0 0 3.0219 -2.1144 -0.6038 H 0 0 0 0 0 0 5.8605 -1.0169 -0.4774 H 0 0 0 0 0 0 -3.4057 7.4102 0.7650 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 25 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 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC02159755 > -22.4742 > 9.09064e-05 > 1 > ZINC02159755-511 $$$$ ZINC02160380 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.4891 -0.9474 -0.4853 C 0 0 0 0 0 0 2.2366 -0.1079 -0.2380 C 0 0 0 0 0 0 2.4185 1.3536 -0.1884 C 0 0 0 0 0 0 3.6789 1.9892 -0.3121 C 0 0 0 0 0 0 3.7812 3.3940 -0.2557 C 0 0 0 0 0 0 2.6209 4.1662 -0.0788 C 0 0 0 0 0 0 1.3683 3.5460 0.0379 C 0 0 0 0 0 0 1.2610 2.1420 -0.0147 C 0 0 0 0 0 0 0.0146 1.5788 0.1183 O 0 0 0 0 0 0 -0.2030 0.2337 0.1066 C 0 0 0 0 0 0 -1.3400 -0.2015 0.2891 O 0 0 0 0 0 0 0.9940 -0.6393 -0.1007 C 0 0 0 0 0 0 0.6992 -2.1373 -0.1862 C 0 0 0 0 0 0 0.7596 -2.7181 -1.6029 C 0 0 0 0 0 0 0.6120 -1.9522 -2.5566 O 0 0 0 0 0 0 0.9497 -4.0502 -1.7375 N 0 0 0 0 0 0 0.7244 -5.0258 -0.6687 C 0 0 0 0 0 0 0.8069 -6.4052 -1.3240 C 0 0 0 0 0 0 1.5982 -6.1852 -2.6026 C 0 0 0 0 0 0 1.3686 -4.7112 -2.9831 C 0 0 2 0 0 0 0.5698 -4.6152 -3.7190 H 0 0 0 0 0 0 2.6714 -4.1233 -3.5611 C 0 0 0 0 0 0 3.5481 -3.7577 -2.7428 O 0 0 0 0 0 0 0.2591 4.3275 0.2056 O 0 0 0 0 0 0 2.6611 5.5235 -0.0147 O 0 0 0 0 0 0 3.9333 -0.6818 -1.4457 H 0 0 0 0 0 0 4.2283 -0.7839 0.2980 H 0 0 0 0 0 0 3.3060 -2.0195 -0.5323 H 0 0 0 0 0 0 4.5798 1.4122 -0.4581 H 0 0 0 0 0 0 4.7436 3.8748 -0.3526 H 0 0 0 0 0 0 1.4248 -2.6481 0.4441 H 0 0 0 0 0 0 -0.2713 -2.3892 0.2391 H 0 0 0 0 0 0 1.5209 -4.9246 0.0695 H 0 0 0 0 0 0 -0.2334 -4.8753 -0.1694 H 0 0 0 0 0 0 -0.1975 -6.7414 -1.5836 H 0 0 0 0 0 0 1.2534 -7.1583 -0.6744 H 0 0 0 0 0 0 1.3074 -6.8611 -3.4063 H 0 0 0 0 0 0 2.6560 -6.3665 -2.3987 H 0 0 0 0 0 0 -0.5128 3.7767 0.2176 H 0 0 0 0 0 0 1.7564 5.7969 0.0872 H 0 0 0 0 0 0 2.7994 -4.1461 -4.8036 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 25 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 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC02160380 > 20_R_16_22_19_21 > -24.2217 > 0.000100843 > 1 > 20_R_16_22_19_21 > 20_R_16_22_19_21 > ZINC02160380-512 $$$$ ZINC02160575 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.8896 1.3822 -0.3874 C 0 0 0 0 0 0 3.5459 2.0836 -0.1677 C 0 0 0 0 0 0 3.4647 3.4338 -0.0177 C 0 0 0 0 0 0 2.1498 4.1205 0.1586 C 0 0 0 0 0 0 2.0343 5.3348 0.3143 O 0 0 0 0 0 0 1.0490 3.3302 0.1599 O 0 0 0 0 0 0 1.0874 1.9650 0.0258 C 0 0 0 0 0 0 2.3036 1.2563 -0.1414 C 0 0 0 0 0 0 2.2355 -0.1654 -0.2651 C 0 0 0 0 0 0 0.9946 -0.8311 -0.2190 C 0 0 0 0 0 0 -0.1992 -0.1097 -0.0530 C 0 0 0 0 0 0 -0.1471 1.2869 0.0686 C 0 0 0 0 0 0 -1.4031 -0.7520 -0.0080 O 0 0 0 0 0 0 3.3335 -0.9585 -0.4319 O 0 0 0 0 0 0 4.6752 4.3760 -0.0426 C 0 0 0 0 0 0 5.2431 4.6926 -1.4338 C 0 0 0 0 0 0 4.6576 4.2238 -2.4126 O 0 0 0 0 0 0 6.3762 5.4310 -1.5441 N 0 0 0 0 0 0 7.1667 5.9305 -0.4024 C 0 0 0 0 0 0 7.4820 7.4291 -0.5361 C 0 0 0 0 0 0 8.1628 7.7509 -1.8789 C 0 0 0 0 0 0 7.3023 7.2083 -3.0353 C 0 0 0 0 0 0 6.9844 5.7127 -2.8577 C 0 0 0 0 0 0 8.4384 9.2591 -2.0306 C 0 0 0 0 0 0 8.5185 9.7163 -3.1912 O 0 0 0 0 0 0 4.8897 0.8629 -1.3464 H 0 0 0 0 0 0 5.7424 2.0550 -0.4282 H 0 0 0 0 0 0 5.0964 0.6809 0.4214 H 0 0 0 0 0 0 0.9740 -1.9067 -0.3149 H 0 0 0 0 0 0 -1.0616 1.8481 0.1966 H 0 0 0 0 0 0 -1.3416 -1.6877 -0.1245 H 0 0 0 0 0 0 4.1237 -0.4458 -0.5280 H 0 0 0 0 0 0 4.4464 5.3247 0.4436 H 0 0 0 0 0 0 5.4558 3.9366 0.5754 H 0 0 0 0 0 0 6.6934 5.7822 0.5655 H 0 0 0 0 0 0 8.1007 5.3687 -0.3673 H 0 0 0 0 0 0 8.1230 7.7455 0.2882 H 0 0 0 0 0 0 6.5651 8.0139 -0.4468 H 0 0 0 0 0 0 9.1365 7.2629 -1.9065 H 0 0 0 0 0 0 7.8156 7.3652 -3.9851 H 0 0 0 0 0 0 6.3755 7.7809 -3.0961 H 0 0 0 0 0 0 7.9037 5.1328 -2.9401 H 0 0 0 0 0 0 6.3551 5.3959 -3.6905 H 0 0 0 0 0 0 8.5941 9.9253 -0.9839 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 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 14 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 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 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 M CHG 1 44 -1 M END > ZINC02160575 > 11.3244 > 5.29824e-05 > 1 > ZINC02160575-513 $$$$ ZINC02161048 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.9960 3.3011 -2.8301 C 0 0 0 0 0 0 4.3489 4.0036 -2.6431 C 0 0 0 0 0 0 4.3709 5.1995 -1.6507 C 0 0 2 0 0 0 3.4913 5.8121 -1.8315 H 0 0 0 0 0 0 5.5424 6.1230 -2.0540 C 0 0 0 0 0 0 4.4480 4.7416 -0.1417 C 0 0 1 0 0 0 5.3583 4.1412 -0.1393 H 0 0 0 0 0 0 4.7553 5.8541 0.8917 C 0 0 0 0 0 0 3.8587 6.3702 1.5602 O 0 0 0 0 0 0 6.0381 6.1704 1.0632 N 0 0 0 0 0 0 6.5749 7.3379 1.7353 C 0 0 0 0 0 0 7.6674 7.8792 0.8132 C 0 0 0 0 0 0 8.1190 7.0838 -0.0486 O 0 0 0 0 0 0 3.2843 3.9319 0.3453 N 0 0 0 0 0 0 3.5866 2.7642 0.9916 C 0 0 0 0 0 0 4.7298 2.3219 1.1468 O 0 0 0 0 0 0 2.4421 1.9493 1.5296 C 0 0 0 0 0 0 2.6433 0.7211 2.1977 C 0 0 0 0 0 0 1.5374 -0.0048 2.6860 C 0 0 0 0 0 0 0.2309 0.4946 2.5084 C 0 0 0 0 0 0 0.0273 1.7196 1.8427 C 0 0 0 0 0 0 1.1399 2.4360 1.3584 C 0 0 0 0 0 0 0.9872 3.6576 0.6892 N 0 0 0 0 0 0 0.0629 4.0417 0.5726 H 0 0 0 0 0 0 1.9973 4.3980 0.1973 C 0 0 0 0 0 0 1.6831 5.4377 -0.3744 O 0 0 0 0 0 0 2.7317 2.6846 -1.9734 H 0 0 0 0 0 0 2.1954 4.0228 -2.9960 H 0 0 0 0 0 0 3.0275 2.6391 -3.6954 H 0 0 0 0 0 0 4.6398 4.3642 -3.6305 H 0 0 0 0 0 0 5.1125 3.2744 -2.3687 H 0 0 0 0 0 0 6.5106 5.6496 -1.8843 H 0 0 0 0 0 0 5.4938 6.4045 -3.1056 H 0 0 0 0 0 0 5.5368 7.0601 -1.4955 H 0 0 0 0 0 0 6.7347 5.8613 0.3863 H 0 0 0 0 0 0 5.8176 8.1065 1.8944 H 0 0 0 0 0 0 7.0051 7.0657 2.6977 H 0 0 0 0 0 0 3.6455 0.3398 2.3373 H 0 0 0 0 0 0 1.6939 -0.9429 3.1989 H 0 0 0 0 0 0 -0.6151 -0.0612 2.8852 H 0 0 0 0 0 0 -0.9751 2.1002 1.7105 H 0 0 0 0 0 0 8.0337 9.0592 0.9819 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M CHG 1 42 -1 M END > ZINC02161048 > 3_S_6_2_5_4 > 6_S_14_8_3_7 > -58.1422 > 6.3997e-05 > 1 > 3_S_6_2_5_4 > 6_S_14_8_3_7 > 3_S_6_2_5_4 > 6_S_14_8_3_7 > ZINC02161048-514 $$$$ ZINC02165013 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.4810 5.9867 0.6800 C 0 0 0 0 0 0 2.0078 4.5967 0.3042 C 0 0 0 0 0 0 0.9398 3.5032 0.4453 C 0 0 0 0 0 0 1.4740 2.1139 0.0673 C 0 0 0 0 0 0 0.4376 1.1014 0.2119 N 0 0 0 0 0 0 0.6332 -0.1951 -0.0515 C 0 0 0 0 0 0 1.7152 -0.6271 -0.4387 O 0 0 0 0 0 0 -0.4758 -0.9179 0.1597 N 0 0 0 0 0 0 -0.7038 -2.3133 0.0084 C 0 0 0 0 0 0 0.2748 -3.2531 -0.4057 C 0 0 0 0 0 0 -0.0534 -4.6204 -0.5227 C 0 0 0 0 0 0 -1.3584 -5.0626 -0.2264 C 0 0 0 0 0 0 -2.3267 -4.1295 0.1876 C 0 0 0 0 0 0 -2.0059 -2.7668 0.3012 C 0 0 0 0 0 0 -3.9977 -4.6470 0.5667 S 0 0 0 0 0 0 -3.8671 -6.0824 0.8619 O 0 0 0 0 0 0 -4.3559 -3.8042 1.7189 O 0 0 0 0 0 0 2.2608 6.7408 0.5700 H 0 0 0 0 0 0 0.6457 6.2782 0.0426 H 0 0 0 0 0 0 1.1384 6.0127 1.7149 H 0 0 0 0 0 0 2.8649 4.3537 0.9338 H 0 0 0 0 0 0 2.3770 4.6166 -0.7222 H 0 0 0 0 0 0 0.0851 3.7499 -0.1866 H 0 0 0 0 0 0 0.5741 3.4865 1.4731 H 0 0 0 0 0 0 2.3236 1.8473 0.6991 H 0 0 0 0 0 0 1.8337 2.1112 -0.9635 H 0 0 0 0 0 0 -0.4683 1.4036 0.5272 H 0 0 0 0 0 0 -1.2854 -0.4137 0.4751 H 0 0 0 0 0 0 1.2844 -2.9538 -0.6401 H 0 0 0 0 0 0 0.6949 -5.3309 -0.8393 H 0 0 0 0 0 0 -1.6385 -6.1032 -0.3073 H 0 0 0 0 0 0 -2.7922 -2.0982 0.6200 H 0 0 0 0 0 0 -4.7260 -4.3304 -0.6707 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02165013 > -16.5126 > 7.00965e-05 > 1 > ZINC02165013-515 $$$$ ZINC02167017 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.2005 -0.1771 2.8853 C 0 0 0 0 0 0 -1.7529 0.7141 1.7655 C 0 0 0 0 0 0 -0.7231 1.5957 1.2077 N 0 0 0 0 0 0 -0.0789 1.0357 0.0220 C 0 0 0 0 0 0 -0.7166 1.5749 -1.2684 C 0 0 0 0 0 0 -0.0480 1.0252 -2.5350 C 0 0 0 0 0 0 -0.6977 1.5765 -3.8143 C 0 0 0 0 0 0 -0.3767 2.7936 1.7662 C 0 0 0 0 0 0 0.5770 3.6418 1.1502 C 0 0 0 0 0 0 0.9342 4.8778 1.7214 C 0 0 0 0 0 0 0.3477 5.3020 2.9305 C 0 0 0 0 0 0 -0.6049 4.4704 3.5652 C 0 0 0 0 0 0 -0.9570 3.2334 2.9816 C 0 0 0 0 0 0 -1.2361 4.9034 4.8602 C 0 0 0 0 0 0 -2.0754 4.2182 5.4335 O 0 0 0 0 0 0 -0.8283 6.0851 5.3537 N 0 0 0 0 0 0 -1.1828 6.4699 6.2160 H 0 0 0 0 0 0 0.1341 6.9270 4.7101 N 0 0 0 0 0 0 0.3161 7.7823 5.2126 H 0 0 0 0 0 0 0.7300 6.6219 3.5451 C 0 0 0 0 0 0 1.5379 7.3736 3.0108 O 0 0 0 0 0 0 -0.3949 -0.8159 2.5235 H 0 0 0 0 0 0 -0.8081 0.4120 3.7143 H 0 0 0 0 0 0 -1.9816 -0.8241 3.2850 H 0 0 0 0 0 0 -2.6013 1.2973 2.1255 H 0 0 0 0 0 0 -2.1689 0.0816 0.9801 H 0 0 0 0 0 0 -0.1549 -0.0530 0.0438 H 0 0 0 0 0 0 0.9923 1.2383 0.0485 H 0 0 0 0 0 0 -1.7780 1.3210 -1.2704 H 0 0 0 0 0 0 -0.6688 2.6648 -1.2711 H 0 0 0 0 0 0 1.0131 1.2801 -2.5101 H 0 0 0 0 0 0 -0.1080 -0.0647 -2.5193 H 0 0 0 0 0 0 -1.7586 1.3193 -3.8369 H 0 0 0 0 0 0 -0.6379 2.6667 -3.8253 H 0 0 0 0 0 0 -0.4987 1.4291 -5.8491 H 0 0 0 0 0 0 0.9283 1.3075 -5.0393 H 0 0 0 0 0 0 1.0592 3.3710 0.2259 H 0 0 0 0 0 0 1.6662 5.5040 1.2303 H 0 0 0 0 0 0 -1.6811 2.6269 3.5038 H 0 0 0 0 0 0 -0.0481 1.0471 -5.0286 N 0 3 0 0 0 0 -0.1253 0.0398 -5.0505 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 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 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 39 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 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 35 40 1 0 0 0 36 40 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC02167017 > 7.04859 > 0.000119527 > 1 > ZINC02167017-516 $$$$ ZINC02167191 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 6.4028 4.5248 -0.5407 C 0 0 0 0 0 0 5.5175 3.7991 -1.3617 C 0 0 0 0 0 0 4.9028 2.6244 -0.8832 C 0 0 0 0 0 0 5.1821 2.1847 0.4309 C 0 0 0 0 0 0 6.0681 2.9141 1.2491 C 0 0 0 0 0 0 6.6856 4.0904 0.7717 C 0 0 0 0 0 0 7.6281 4.8716 1.6474 C 0 0 0 0 0 0 8.1527 5.9091 1.1844 O 0 0 0 0 0 0 4.0476 1.9694 -1.6960 N 0 0 0 0 0 0 3.7034 0.6155 -1.4799 N 0 0 0 0 0 0 2.5358 0.1987 -0.9708 C 0 0 0 0 0 0 2.2375 -0.9870 -0.8981 O 0 0 0 0 0 0 1.7542 1.1991 -0.5570 N 0 0 0 0 0 0 0.4563 1.0750 0.0906 C 0 0 0 0 0 0 0.2708 2.2215 1.1029 C 0 0 0 0 0 0 -1.1148 2.1668 1.7659 C 0 0 0 0 0 0 -2.2366 2.1760 0.7152 C 0 0 0 0 0 0 -2.0579 1.0301 -0.2935 C 0 0 0 0 0 0 -0.6731 1.0816 -0.9588 C 0 0 0 0 0 0 6.8751 5.4260 -0.9052 H 0 0 0 0 0 0 5.3212 4.1628 -2.3583 H 0 0 0 0 0 0 4.7234 1.2943 0.8323 H 0 0 0 0 0 0 6.2835 2.5822 2.2548 H 0 0 0 0 0 0 3.9500 2.3194 -2.6390 H 0 0 0 0 0 0 4.3903 -0.0675 -1.7684 H 0 0 0 0 0 0 2.1825 2.1084 -0.6524 H 0 0 0 0 0 0 0.4246 0.1283 0.6352 H 0 0 0 0 0 0 1.0462 2.1721 1.8694 H 0 0 0 0 0 0 0.3936 3.1840 0.6039 H 0 0 0 0 0 0 -1.2330 3.0106 2.4466 H 0 0 0 0 0 0 -1.1903 1.2656 2.3760 H 0 0 0 0 0 0 -2.2372 3.1315 0.1888 H 0 0 0 0 0 0 -3.2070 2.0932 1.2059 H 0 0 0 0 0 0 -2.8373 1.0771 -1.0546 H 0 0 0 0 0 0 -2.1799 0.0725 0.2147 H 0 0 0 0 0 0 -0.6005 1.9776 -1.5767 H 0 0 0 0 0 0 -0.5588 0.2309 -1.6324 H 0 0 0 0 0 0 7.8519 4.4576 2.8066 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 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 38 1 0 0 0 9 10 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 14 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC02167191 > -19.1494 > 0.000103253 > 1 > ZINC02167191-517 $$$$ ZINC02167956 3D Structure written by MMmdl. 38 37 0 0 1 0 999 V2000 -1.5811 2.7142 1.2456 C 0 0 0 0 0 0 -1.3110 1.8232 0.0111 C 0 0 0 0 0 0 -1.3788 2.6588 -1.2936 C 0 0 0 0 0 0 -0.9457 1.9017 -2.4150 O 0 0 0 0 0 0 -2.3435 0.6675 -0.0285 C 0 0 0 0 0 0 -3.6798 1.1316 0.0491 O 0 0 0 0 0 0 0.0115 1.2071 0.1285 N 0 0 0 0 0 0 1.2138 1.7919 0.1753 C 0 0 0 0 0 0 1.4241 3.0075 0.2199 O 0 0 0 0 0 0 2.3873 0.7874 0.1598 C 0 0 0 0 0 0 2.1776 -0.4286 0.1939 O 0 0 0 0 0 0 3.5887 1.3728 0.1003 N 0 0 0 0 0 0 4.9091 0.7582 -0.0455 C 0 0 0 0 0 0 5.1990 -0.1467 1.1742 C 0 0 0 0 0 0 4.9558 -0.0623 -1.3606 C 0 0 0 0 0 0 4.5046 0.7075 -2.4661 O 0 0 0 0 0 0 5.9408 1.9145 -0.0885 C 0 0 0 0 0 0 7.2782 1.4497 -0.0379 O 0 0 0 0 0 0 -0.8646 3.5310 1.3282 H 0 0 0 0 0 0 -2.5696 3.1714 1.1965 H 0 0 0 0 0 0 -1.5343 2.1374 2.1693 H 0 0 0 0 0 0 -2.3966 3.0122 -1.4670 H 0 0 0 0 0 0 -0.7547 3.5499 -1.2125 H 0 0 0 0 0 0 -0.8754 2.4840 -3.1563 H 0 0 0 0 0 0 -2.2249 0.0785 -0.9398 H 0 0 0 0 0 0 -2.1800 -0.0146 0.8075 H 0 0 0 0 0 0 -4.2616 0.3925 -0.0464 H 0 0 0 0 0 0 0.0736 0.2032 0.0317 H 0 0 0 0 0 0 3.5251 2.3778 0.0162 H 0 0 0 0 0 0 4.4839 -0.9646 1.2591 H 0 0 0 0 0 0 6.1866 -0.6033 1.1039 H 0 0 0 0 0 0 5.1672 0.4195 2.1050 H 0 0 0 0 0 0 5.9705 -0.4136 -1.5544 H 0 0 0 0 0 0 4.3330 -0.9544 -1.2797 H 0 0 0 0 0 0 4.4223 0.1337 -3.2128 H 0 0 0 0 0 0 5.8076 2.5139 -0.9911 H 0 0 0 0 0 0 5.7910 2.5870 0.7577 H 0 0 0 0 0 0 7.8585 2.1899 -0.1342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC02167956 > -15.0853 > 0.00011462 > 1 > ZINC02167956-518 $$$$ ZINC02179140 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -0.4784 3.2549 -1.7662 C 0 0 0 0 0 0 -0.7023 1.8092 -1.6202 N 0 0 2 0 0 0 -1.9327 1.2858 -2.2358 C 0 0 0 0 0 0 -3.2104 1.5406 -1.4369 C 0 0 0 0 0 0 -3.6433 2.6844 -1.3130 O 0 0 0 0 0 0 -3.7900 0.4815 -0.8654 N 0 0 0 0 0 0 -5.0107 0.5305 -0.0722 C 0 0 0 0 0 0 -6.2371 0.4052 -0.9830 C 0 0 0 0 0 0 -6.2259 -0.8784 -1.5787 O 0 0 0 0 0 0 -0.0771 1.0014 -0.2231 S 0 0 0 0 0 0 -0.3472 -0.4326 -0.4074 O 0 0 0 0 0 0 1.2957 1.4890 -0.0301 O 0 0 0 0 0 0 -1.0708 1.5993 1.1514 C 0 0 0 0 0 0 -0.9613 2.9399 1.5652 C 0 0 0 0 0 0 -1.7503 3.4135 2.6329 C 0 0 0 0 0 0 -2.6477 2.5419 3.3018 C 0 0 0 0 0 0 -2.7283 1.1957 2.8903 C 0 0 0 0 0 0 -1.9413 0.7201 1.8231 C 0 0 0 0 0 0 -3.4593 2.9190 4.3482 O 0 0 0 0 0 0 -3.4114 4.2710 4.7804 C 0 0 0 0 0 0 0.5316 3.5174 -1.4493 H 0 0 0 0 0 0 -0.5894 3.5573 -2.8075 H 0 0 0 0 0 0 -1.1906 3.8213 -1.1657 H 0 0 0 0 0 0 -2.0592 1.7292 -3.2235 H 0 0 0 0 0 0 -1.8115 0.2162 -2.4117 H 0 0 0 0 0 0 -3.4053 -0.4348 -1.0439 H 0 0 0 0 0 0 -4.9943 -0.2770 0.6606 H 0 0 0 0 0 0 -5.0559 1.4616 0.4969 H 0 0 0 0 0 0 -7.1520 0.5239 -0.4007 H 0 0 0 0 0 0 -6.2391 1.1816 -1.7503 H 0 0 0 0 0 0 -6.9658 -0.9489 -2.1640 H 0 0 0 0 0 0 -0.2687 3.5969 1.0614 H 0 0 0 0 0 0 -1.6469 4.4487 2.9196 H 0 0 0 0 0 0 -3.4022 0.5229 3.4002 H 0 0 0 0 0 0 -2.0088 -0.3118 1.5119 H 0 0 0 0 0 0 -4.1125 4.4106 5.6032 H 0 0 0 0 0 0 -2.4186 4.5381 5.1450 H 0 0 0 0 0 0 -3.7004 4.9556 3.9818 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 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02179140 > -37.4447 > 8.87754e-05 > 1 > 2_R_10_3_1 > 2_R_10_3_1 > ZINC02179140-519 $$$$ ZINC02187382 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 6.3714 3.4529 0.1536 C 0 0 0 0 0 0 6.2154 1.9953 0.1655 N 0 0 0 0 0 0 7.4556 1.2261 0.3337 C 0 0 0 0 0 0 8.0020 0.7246 -1.0135 C 0 0 0 0 0 0 8.8104 1.7272 -1.5960 O 0 0 0 0 0 0 5.0214 1.3800 0.0051 C 0 0 0 0 0 0 4.9187 0.1526 -0.0363 O 0 0 0 0 0 0 3.7567 2.2379 -0.1253 C 0 0 0 0 0 0 2.4593 1.4014 -0.1512 C 0 0 0 0 0 0 1.1942 2.2568 -0.1707 C 0 0 0 0 0 0 1.2801 3.4778 -0.2810 O 0 0 0 0 0 0 0.0399 1.5784 -0.0510 N 0 0 0 0 0 0 -1.2986 2.0594 -0.0280 C 0 0 0 0 0 0 -2.2942 1.1611 0.4183 C 0 0 0 0 0 0 -3.6466 1.5546 0.4595 C 0 0 0 0 0 0 -4.0088 2.8503 0.0505 C 0 0 0 0 0 0 -3.0325 3.7534 -0.4084 C 0 0 0 0 0 0 -1.6801 3.3585 -0.4509 C 0 0 0 0 0 0 -5.7344 3.3266 0.0954 S 0 0 0 0 0 0 -6.3022 2.9887 1.4064 O 0 0 0 0 0 0 -5.8717 4.6717 -0.4773 O 0 0 0 0 0 0 -6.4403 2.2655 -1.0276 N 0 0 0 0 0 0 5.9325 3.8961 1.0480 H 0 0 0 0 0 0 7.4205 3.7494 0.1177 H 0 0 0 0 0 0 5.8966 3.8951 -0.7228 H 0 0 0 0 0 0 8.2135 1.7928 0.8764 H 0 0 0 0 0 0 7.2468 0.3644 0.9710 H 0 0 0 0 0 0 8.6250 -0.1555 -0.8482 H 0 0 0 0 0 0 7.2049 0.4230 -1.6951 H 0 0 0 0 0 0 9.1489 1.4072 -2.4196 H 0 0 0 0 0 0 3.8259 2.8304 -1.0381 H 0 0 0 0 0 0 3.7207 2.9371 0.7110 H 0 0 0 0 0 0 2.4237 0.7521 0.7249 H 0 0 0 0 0 0 2.4550 0.7536 -1.0288 H 0 0 0 0 0 0 0.1473 0.5856 0.0827 H 0 0 0 0 0 0 -2.0318 0.1636 0.7398 H 0 0 0 0 0 0 -4.4135 0.8759 0.8044 H 0 0 0 0 0 0 -3.3221 4.7447 -0.7259 H 0 0 0 0 0 0 -0.9575 4.0720 -0.8175 H 0 0 0 0 0 0 -6.2029 2.5835 -1.9643 H 0 0 0 0 0 0 -7.4481 2.2887 -0.8887 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 6 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02187382 > -35.4862 > 0.000126521 > 1 > ZINC02187382-520 $$$$ ZINC02196700 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -0.5740 -2.4813 -1.3818 C 0 0 0 0 0 0 -1.2358 -1.8712 -0.2195 N 0 0 0 0 0 0 -2.0835 -2.6026 0.7165 C 0 0 0 0 0 0 -1.1325 -0.5153 0.0037 N 0 0 0 0 0 0 -0.4222 0.1693 -0.7603 N 0 0 0 0 0 0 -0.3433 1.5623 -0.5203 C 0 0 0 0 0 0 -1.0765 2.2209 0.5010 C 0 0 0 0 0 0 -0.9610 3.6161 0.6690 C 0 0 0 0 0 0 -0.1073 4.3538 -0.1732 C 0 0 0 0 0 0 0.6306 3.7087 -1.1813 C 0 0 0 0 0 0 0.5041 2.3175 -1.3589 C 0 0 0 0 0 0 0.0147 6.1318 0.0124 S 0 0 0 0 0 0 -0.8601 6.5736 1.1123 O 0 0 0 0 0 0 1.4421 6.4882 0.0384 O 0 0 0 0 0 0 -0.6272 6.7003 -1.4653 N 0 0 0 0 0 0 -1.9168 6.4520 -1.9091 C 0 0 0 0 0 0 -2.8305 6.0730 -1.1759 O 0 0 0 0 0 0 -2.1400 6.6339 -3.4134 C 0 0 0 0 0 0 -1.6752 5.4285 -4.2656 C 0 0 0 0 0 0 -0.1730 5.1616 -4.1885 C 0 0 0 0 0 0 0.5603 6.0661 -3.7284 O 0 0 0 0 0 0 0.5063 -2.3483 -1.3114 H 0 0 0 0 0 0 -0.7913 -3.5483 -1.4254 H 0 0 0 0 0 0 -0.9295 -2.0173 -2.3029 H 0 0 0 0 0 0 -3.1319 -2.3781 0.5181 H 0 0 0 0 0 0 -1.9255 -3.6760 0.6127 H 0 0 0 0 0 0 -1.8473 -2.3120 1.7409 H 0 0 0 0 0 0 -1.7427 1.6744 1.1513 H 0 0 0 0 0 0 -1.5326 4.1301 1.4274 H 0 0 0 0 0 0 1.2657 4.2876 -1.8389 H 0 0 0 0 0 0 1.0497 1.8433 -2.1626 H 0 0 0 0 0 0 0.0814 6.6134 -2.2230 H 0 0 0 0 0 0 -3.2024 6.8048 -3.5807 H 0 0 0 0 0 0 -1.6303 7.5410 -3.7400 H 0 0 0 0 0 0 -2.1981 4.5253 -3.9505 H 0 0 0 0 0 0 -1.9283 5.5909 -5.3120 H 0 0 0 0 0 0 0.2135 4.0284 -4.5289 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 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 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 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 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC02196700 > -84.466 > 8.81482e-05 > 1 > ZINC02196700-521 $$$$ ZINC02197800 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.2675 -0.1403 -0.0350 C 0 0 0 0 0 0 1.0178 -0.7380 -0.2920 C 0 0 0 0 0 0 -0.1391 0.0602 -0.3912 C 0 0 0 0 0 0 -0.0461 1.4578 -0.2331 C 0 0 0 0 0 0 1.2026 2.0585 0.0243 C 0 0 0 0 0 0 2.3611 1.2569 0.1232 C 0 0 0 0 0 0 1.2652 3.5457 0.1843 C 0 0 0 0 0 0 2.3365 4.1142 0.4004 O 0 0 0 0 0 0 0.0827 4.1933 0.0713 N 0 0 0 0 0 0 -1.1339 3.4930 -0.1940 N 0 0 0 0 0 0 -1.2142 2.2464 -0.3360 N 0 0 0 0 0 0 -0.0403 5.6467 0.1961 C 0 0 0 0 0 0 0.1598 6.3513 -1.1607 C 0 0 0 0 0 0 -0.1487 7.8485 -1.1066 C 0 0 0 0 0 0 -0.3411 8.4114 -0.0304 O 0 0 0 0 0 0 -0.2027 8.4857 -2.2804 N 0 0 0 0 0 0 -0.5057 9.8994 -2.4418 C 0 0 0 0 0 0 -0.5972 10.2398 -3.9327 C 0 0 0 0 0 0 -0.9213 11.7216 -4.1912 C 0 0 0 0 0 0 -1.0223 12.0449 -5.6825 C 0 0 0 0 0 0 -0.8308 11.1209 -6.5037 O 0 0 0 0 0 0 3.1554 -0.7514 0.0399 H 0 0 0 0 0 0 0.9464 -1.8089 -0.4144 H 0 0 0 0 0 0 -1.0964 -0.3997 -0.5896 H 0 0 0 0 0 0 3.3203 1.7161 0.3189 H 0 0 0 0 0 0 -1.0259 5.8862 0.5993 H 0 0 0 0 0 0 0.6761 6.0304 0.9256 H 0 0 0 0 0 0 1.1871 6.2193 -1.5017 H 0 0 0 0 0 0 -0.4887 5.8966 -1.9103 H 0 0 0 0 0 0 -0.0329 7.9689 -3.1297 H 0 0 0 0 0 0 -1.4475 10.1343 -1.9427 H 0 0 0 0 0 0 0.2712 10.4966 -1.9618 H 0 0 0 0 0 0 0.3432 9.9941 -4.4289 H 0 0 0 0 0 0 -1.3640 9.6248 -4.4067 H 0 0 0 0 0 0 -1.8677 11.9933 -3.7253 H 0 0 0 0 0 0 -0.1532 12.3626 -3.7603 H 0 0 0 0 0 0 -1.2938 13.2286 -5.9702 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 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 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC02197800 > -18.361 > 0.000119345 > 1 > ZINC02197800-522 $$$$ ZINC02199789 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.5942 10.1856 0.1208 C 0 0 0 0 0 0 -0.8233 10.2427 0.0937 O 0 0 0 0 0 0 -1.5393 9.0644 0.0537 C 0 0 0 0 0 0 -0.9469 7.7788 0.0423 C 0 0 0 0 0 0 -1.7446 6.6143 0.0009 C 0 0 0 0 0 0 -3.1540 6.7377 -0.0299 C 0 0 0 0 0 0 -3.7635 8.0150 -0.0192 C 0 0 0 0 0 0 -2.9466 9.1606 0.0227 C 0 0 0 0 0 0 -3.5550 10.3788 0.0326 O 0 0 0 0 0 0 -5.1261 8.2332 -0.0469 O 0 0 0 0 0 0 -5.9923 7.1092 -0.0930 C 0 0 0 0 0 0 -1.0773 5.2999 -0.0087 C 0 0 0 0 0 0 -1.7448 4.1947 -0.0462 N 0 0 0 0 0 0 -0.7983 3.1907 -0.0421 N 0 0 0 0 0 0 -1.1555 1.8886 -0.0930 C 0 0 0 0 0 0 -3.1771 2.2715 -0.1794 H 0 0 0 0 0 0 -0.0996 0.8689 -0.0832 C 0 0 0 0 0 0 -0.3296 -0.5281 0.1004 C 0 0 0 0 0 0 0.7925 -1.1872 0.0399 N 0 0 0 0 0 0 1.7698 -0.2009 -0.1725 O 0 0 0 0 0 0 1.1830 1.0743 -0.2461 N 0 0 0 0 0 0 -1.5617 -1.1732 0.2887 N 0 0 0 0 0 0 0.9560 9.6666 1.0092 H 0 0 0 0 0 0 0.9914 9.7013 -0.7721 H 0 0 0 0 0 0 0.9921 11.2002 0.1484 H 0 0 0 0 0 0 0.1272 7.6787 0.0655 H 0 0 0 0 0 0 -3.7626 5.8483 -0.0616 H 0 0 0 0 0 0 -4.4950 10.2704 0.0078 H 0 0 0 0 0 0 -5.8273 6.5152 -0.9929 H 0 0 0 0 0 0 -5.8724 6.4768 0.7876 H 0 0 0 0 0 0 -7.0265 7.4536 -0.1118 H 0 0 0 0 0 0 0.0167 5.3245 0.0178 H 0 0 0 0 0 0 0.1891 3.4283 -0.0170 H 0 0 0 0 0 0 -1.6139 -1.5209 1.2410 H 0 0 0 0 0 0 -1.5429 -2.0433 -0.2360 H 0 0 0 0 0 0 -2.4605 1.5595 -0.1593 N 0 3 0 0 0 0 -2.6978 0.5654 -0.1334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 17 1 0 0 0 15 36 2 0 0 0 16 36 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC02199789 > 51.8566 > 0.000112585 > 1 > ZINC02199789-523 $$$$ ZINC02202882 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.4578 8.1001 -4.5333 C 0 0 0 0 0 0 1.3306 8.8364 -4.1236 C 0 0 0 0 0 0 1.4646 10.1924 -3.7470 C 0 0 0 0 0 0 0.3586 11.0014 -3.1968 C 0 0 0 0 0 0 0.5580 12.3177 -2.9854 C 0 0 0 0 0 0 1.8423 12.9917 -3.2794 C 0 0 0 0 0 0 1.9797 14.2081 -3.1670 O 0 0 0 0 0 0 2.8722 12.1797 -3.6631 O 0 0 0 0 0 0 2.7203 10.8288 -3.8944 C 0 0 0 0 0 0 3.8479 10.0777 -4.2893 C 0 0 0 0 0 0 3.7244 8.7040 -4.5687 C 0 0 0 0 0 0 4.8246 7.9566 -4.8662 O 0 0 0 0 0 0 -0.8968 10.3087 -2.6668 C 0 0 0 0 0 0 -0.7001 9.6665 -1.2917 C 0 0 0 0 0 0 -0.7353 10.3607 -0.2790 O 0 0 0 0 0 0 -0.3961 8.3650 -1.2763 N 0 0 0 0 0 0 0.4150 7.7199 -0.2496 C 0 0 0 0 0 0 1.4922 6.8948 -0.9752 C 0 0 0 0 0 0 2.7492 6.5956 -0.1527 C 0 0 0 0 0 0 3.8441 6.0756 -1.1023 C 0 0 0 0 0 0 3.4100 4.8358 -1.9294 C 0 0 0 0 0 0 1.9682 4.9304 -2.4952 C 0 0 0 0 0 0 0.9499 5.5715 -1.5402 C 0 0 0 0 0 0 4.3854 4.6454 -3.1044 C 0 0 0 0 0 0 5.0014 3.5629 -3.1599 O 0 0 0 0 0 0 2.3683 7.0580 -4.8008 H 0 0 0 0 0 0 0.3829 8.3269 -4.0768 H 0 0 0 0 0 0 -0.2085 12.9197 -2.5211 H 0 0 0 0 0 0 4.8169 10.5487 -4.3590 H 0 0 0 0 0 0 4.7317 7.0225 -4.5748 H 0 0 0 0 0 0 -1.2924 9.5981 -3.3913 H 0 0 0 0 0 0 -1.6801 11.0577 -2.5440 H 0 0 0 0 0 0 -0.4311 7.8754 -2.1558 H 0 0 0 0 0 0 -0.2044 7.0956 0.3948 H 0 0 0 0 0 0 0.8883 8.4690 0.3890 H 0 0 0 0 0 0 1.8396 7.5049 -1.8092 H 0 0 0 0 0 0 2.5397 5.8662 0.6303 H 0 0 0 0 0 0 3.1064 7.4996 0.3415 H 0 0 0 0 0 0 4.7437 5.8297 -0.5375 H 0 0 0 0 0 0 4.1352 6.8873 -1.7722 H 0 0 0 0 0 0 3.4685 3.9589 -1.2841 H 0 0 0 0 0 0 1.9672 5.4980 -3.4213 H 0 0 0 0 0 0 1.6345 3.9316 -2.7781 H 0 0 0 0 0 0 0.7267 4.8829 -0.7245 H 0 0 0 0 0 0 0.0134 5.7292 -2.0747 H 0 0 0 0 0 0 4.4781 5.5792 -3.9388 O 0 5 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 9 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 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 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 M CHG 1 46 -1 M END > ZINC02202882 > -20.7101 > 0.000138097 > 1 > ZINC02202882-524 $$$$ ZINC02207727 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -1.7466 3.2605 0.2125 C 0 0 0 0 0 0 -3.1191 3.5628 0.3195 C 0 0 0 0 0 0 -4.0743 2.5498 0.1178 C 0 0 0 0 0 0 -3.6699 1.2366 -0.1818 C 0 0 0 0 0 0 -2.2976 0.9356 -0.2901 C 0 0 0 0 0 0 -1.3248 1.9434 -0.1028 C 0 0 0 0 0 0 0.0382 1.5530 -0.2161 N 0 0 0 0 0 0 1.1404 2.3110 -0.3489 C 0 0 0 0 0 0 1.1419 3.5386 -0.4103 O 0 0 0 0 0 0 2.4552 1.5404 -0.4427 C 0 0 0 0 0 0 3.6968 2.4417 -0.2846 C 0 0 0 0 0 0 5.0011 1.6500 -0.2456 C 0 0 0 0 0 0 5.0021 0.4273 -0.3775 O 0 0 0 0 0 0 6.1195 2.3550 -0.0641 N 0 0 0 0 0 0 7.4623 1.8033 0.0115 C 0 0 0 0 0 0 8.4575 2.8399 -0.5237 C 0 0 0 0 0 0 8.2127 4.0903 0.0990 O 0 0 0 0 0 0 -5.8221 2.9093 0.2681 S 0 0 0 0 0 0 -5.9857 4.3021 0.7035 O 0 0 0 0 0 0 -6.5335 2.3828 -0.9032 O 0 0 0 0 0 0 -6.2853 1.9483 1.5900 N 0 0 0 0 0 0 -1.0390 4.0580 0.3827 H 0 0 0 0 0 0 -3.4403 4.5671 0.5552 H 0 0 0 0 0 0 -4.4204 0.4732 -0.3284 H 0 0 0 0 0 0 -2.0030 -0.0771 -0.5248 H 0 0 0 0 0 0 0.2064 0.5600 -0.2417 H 0 0 0 0 0 0 2.4617 0.7696 0.3296 H 0 0 0 0 0 0 2.4916 1.0275 -1.4045 H 0 0 0 0 0 0 3.7452 3.1557 -1.1079 H 0 0 0 0 0 0 3.6198 3.0231 0.6354 H 0 0 0 0 0 0 6.0759 3.3598 0.0447 H 0 0 0 0 0 0 7.6818 1.5652 1.0531 H 0 0 0 0 0 0 7.5465 0.8735 -0.5548 H 0 0 0 0 0 0 9.4822 2.5191 -0.3297 H 0 0 0 0 0 0 8.3507 2.9481 -1.6044 H 0 0 0 0 0 0 8.8603 4.7130 -0.1994 H 0 0 0 0 0 0 -5.9472 2.3888 2.4424 H 0 0 0 0 0 0 -7.3014 1.8940 1.5961 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02207727 > -57.8587 > 0.000136923 > 1 > ZINC02207727-525 $$$$ ZINC02213657 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4166 -3.5278 0.4498 C 0 0 0 0 0 0 1.6053 -2.7535 0.5157 O 0 0 0 0 0 0 1.4908 -1.3814 0.5101 C 0 0 0 0 0 0 2.6870 -0.6426 0.5804 C 0 0 0 0 0 0 2.6684 0.7646 0.5802 C 0 0 0 0 0 0 1.4436 1.4623 0.5013 C 0 0 0 0 0 0 0.2416 0.7268 0.4415 C 0 0 0 0 0 0 0.2616 -0.6816 0.4419 C 0 0 0 0 0 0 1.3796 2.8099 0.5189 N 0 0 0 0 0 0 2.1371 3.8243 -0.0131 C 0 0 0 0 0 0 1.6277 5.0314 0.1785 N 0 0 0 0 0 0 2.3860 5.9812 -0.3379 C 0 0 0 0 0 0 3.5252 5.8527 -1.0172 N 0 0 0 0 0 0 3.8775 4.5809 -1.1215 C 0 0 0 0 0 0 3.2529 3.5242 -0.6603 N 0 0 0 0 0 0 5.0138 4.3475 -1.8223 N 0 0 0 0 0 0 1.8809 7.4037 -0.1938 C 0 0 0 0 0 0 1.7248 8.3274 -2.4990 C 0 0 0 0 0 0 2.5703 8.9340 -3.6289 C 0 0 0 0 0 0 3.1793 10.2958 -3.2308 C 0 0 0 0 0 0 3.9368 10.1552 -1.8924 C 0 0 0 0 0 0 3.0692 9.5177 -0.7959 C 0 0 0 0 0 0 4.1447 10.7674 -4.3229 C 0 0 0 0 0 0 5.1265 10.0931 -4.5981 O 0 0 0 0 0 0 3.8934 11.9070 -4.9514 N 0 0 0 0 0 0 -0.2321 -3.3366 1.3057 H 0 0 0 0 0 0 -0.1338 -3.3360 -0.4722 H 0 0 0 0 0 0 0.6759 -4.5865 0.4639 H 0 0 0 0 0 0 3.6306 -1.1648 0.6375 H 0 0 0 0 0 0 3.6066 1.2952 0.6438 H 0 0 0 0 0 0 -0.7122 1.2305 0.3882 H 0 0 0 0 0 0 -0.6813 -1.2034 0.3896 H 0 0 0 0 0 0 0.5139 3.1596 0.8921 H 0 0 0 0 0 0 5.3767 3.4053 -1.8148 H 0 0 0 0 0 0 5.6469 5.1035 -2.0211 H 0 0 0 0 0 0 0.7918 7.4446 -0.2558 H 0 0 0 0 0 0 2.1610 7.7504 0.8019 H 0 0 0 0 0 0 1.3716 7.3407 -2.8059 H 0 0 0 0 0 0 0.8387 8.9399 -2.3216 H 0 0 0 0 0 0 1.9587 9.0505 -4.5257 H 0 0 0 0 0 0 3.3624 8.2323 -3.9018 H 0 0 0 0 0 0 2.3779 11.0274 -3.1145 H 0 0 0 0 0 0 4.2877 11.1350 -1.5623 H 0 0 0 0 0 0 4.8374 9.5523 -2.0323 H 0 0 0 0 0 0 2.2522 10.1881 -0.5225 H 0 0 0 0 0 0 3.6778 9.3763 0.0994 H 0 0 0 0 0 0 3.0914 12.4789 -4.7428 H 0 0 0 0 0 0 4.5489 12.1901 -5.6669 H 0 0 0 0 0 0 2.5216 8.2171 -1.2518 N 0 3 0 0 0 0 3.3002 7.5804 -1.4570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02213657 > -239.907 > 0.000117083 > 1 > ZINC02213657-526 $$$$ ZINC02217334 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 1.4810 5.5115 1.5230 C 0 0 0 0 0 0 2.1877 5.4047 0.1501 C 0 0 1 0 0 0 2.0632 6.7447 -0.6135 C 0 0 0 0 0 0 3.6042 6.9984 -1.5498 S 0 0 0 0 0 0 3.3315 6.8263 -2.9825 O 0 0 0 0 0 0 4.2571 8.2065 -1.0303 O 0 0 0 0 0 0 4.4664 5.5467 -0.9332 C 0 0 0 0 0 0 3.7161 5.1263 0.3318 C 0 0 2 0 0 0 4.1007 5.7278 1.1544 H 0 0 0 0 0 0 4.2347 3.4160 0.7314 S 0 0 0 0 0 0 3.6019 3.1275 2.0228 O 0 0 0 0 0 0 3.6601 2.6437 -0.3850 O 0 0 0 0 0 0 1.6241 4.3343 -0.6813 N 0 0 0 0 0 0 0.3769 3.8837 -0.8502 C 0 0 0 0 0 0 -0.6330 4.4251 -0.4117 O 0 0 0 0 0 0 0.2591 2.5320 -1.5499 C 0 0 0 0 0 0 -0.4643 1.4561 -0.6949 C 0 0 0 0 0 0 0.3263 0.7674 0.3833 N 0 3 0 0 0 0 0.7612 1.6974 1.4536 C 0 0 0 0 0 0 -0.5609 -0.2467 1.0139 C 0 0 0 0 0 0 1.5030 0.0530 -0.1805 C 0 0 0 0 0 0 1.4826 4.5642 2.0600 H 0 0 0 0 0 0 1.9777 6.2387 2.1659 H 0 0 0 0 0 0 0.4446 5.8352 1.4269 H 0 0 0 0 0 0 1.2193 6.7920 -1.2997 H 0 0 0 0 0 0 1.9877 7.5936 0.0638 H 0 0 0 0 0 0 4.4211 4.7637 -1.6888 H 0 0 0 0 0 0 5.5169 5.7620 -0.7425 H 0 0 0 0 0 0 2.3544 3.6929 -1.0013 H 0 0 0 0 0 0 1.2277 2.1949 -1.9190 H 0 0 0 0 0 0 -0.3359 2.7172 -2.4450 H 0 0 0 0 0 0 -0.8355 0.6969 -1.3847 H 0 0 0 0 0 0 -1.3597 1.8987 -0.2529 H 0 0 0 0 0 0 -0.0675 2.2900 1.8437 H 0 0 0 0 0 0 1.2235 1.1707 2.2899 H 0 0 0 0 0 0 1.5123 2.3811 1.0829 H 0 0 0 0 0 0 -0.9120 -0.9809 0.2870 H 0 0 0 0 0 0 -0.0431 -0.7937 1.8040 H 0 0 0 0 0 0 -1.4394 0.2197 1.4634 H 0 0 0 0 0 0 2.2236 0.7276 -0.6338 H 0 0 0 0 0 0 2.0421 -0.4924 0.5959 H 0 0 0 0 0 0 1.2065 -0.6649 -0.9460 H 0 0 0 0 0 0 5.6959 3.5011 0.7221 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 13 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 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 43 1 0 0 0 13 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 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 34 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 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M CHG 2 18 1 43 -1 M END > ZINC02217334 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > -155.073 > 0.000109644 > 1 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > ZINC02217334-527 $$$$ ZINC02218658 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.2800 -6.2835 2.1902 C 0 0 0 0 0 0 3.0115 -5.1327 2.5389 C 0 0 0 0 0 0 2.5459 -3.8581 2.1614 C 0 0 0 0 0 0 1.3484 -3.7229 1.4255 C 0 0 0 0 0 0 0.6145 -4.8829 1.0874 C 0 0 0 0 0 0 1.0805 -6.1570 1.4651 C 0 0 0 0 0 0 0.9209 -2.4841 1.1023 N 0 0 0 0 0 0 0.3227 -1.9335 -0.0054 C 0 0 0 0 0 0 0.1013 -0.6262 0.0997 N 0 0 0 0 0 0 -0.4648 -0.1387 -1.0057 C 0 0 0 0 0 0 -0.8363 -0.7872 -2.0918 N 0 0 0 0 0 0 -0.5514 -2.0728 -2.0177 C 0 0 0 0 0 0 0.0163 -2.7178 -1.0239 N 0 0 0 0 0 0 -0.9182 -2.8189 -3.0873 N 0 0 0 0 0 0 -0.8047 1.3365 -0.9541 C 0 0 0 0 0 0 -2.4468 1.5064 0.9022 C 0 0 0 0 0 0 -2.5912 1.7426 2.4143 C 0 0 0 0 0 0 -2.0196 3.0439 2.7753 N 0 0 0 0 0 0 -0.6123 3.2098 2.4124 C 0 0 0 0 0 0 -0.4208 2.9643 0.9002 C 0 0 0 0 0 0 -2.7855 4.0928 3.1336 C 0 0 0 0 0 0 -4.0110 4.0680 3.1044 O 0 0 0 0 0 0 2.6376 -7.2621 2.4789 H 0 0 0 0 0 0 3.9321 -5.2298 3.0962 H 0 0 0 0 0 0 3.1280 -2.9921 2.4398 H 0 0 0 0 0 0 -0.3112 -4.8112 0.5351 H 0 0 0 0 0 0 0.5158 -7.0385 1.1978 H 0 0 0 0 0 0 1.2641 -1.7856 1.7356 H 0 0 0 0 0 0 -1.1718 -2.3507 -3.9417 H 0 0 0 0 0 0 -0.5691 -3.7639 -3.1392 H 0 0 0 0 0 0 0.0464 1.8819 -1.3645 H 0 0 0 0 0 0 -1.6708 1.5716 -1.5761 H 0 0 0 0 0 0 -3.0905 2.2045 0.3625 H 0 0 0 0 0 0 -2.7964 0.5019 0.6548 H 0 0 0 0 0 0 -2.0690 0.9644 2.9737 H 0 0 0 0 0 0 -3.6404 1.6547 2.7073 H 0 0 0 0 0 0 -0.0188 2.5004 2.9922 H 0 0 0 0 0 0 -0.2375 4.2008 2.6803 H 0 0 0 0 0 0 0.6453 2.9661 0.6645 H 0 0 0 0 0 0 -0.8691 3.7858 0.3373 H 0 0 0 0 0 0 -2.1833 4.9494 3.4746 H 0 0 0 0 0 0 -1.0372 1.6839 0.4649 N 0 3 0 0 0 0 -0.5094 0.9101 0.8796 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC02218658 > -192.138 > 7.50894e-05 > 1 > ZINC02218658-528 $$$$ ZINC02223612 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.3045 2.7284 2.7126 C 0 0 0 0 0 0 -1.3488 3.0646 3.6072 C 0 0 0 0 0 0 -2.6476 2.6819 3.2339 C 0 0 0 0 0 0 -2.9265 2.0044 2.0644 C 0 0 0 0 0 0 -1.9064 1.6524 1.1675 C 0 0 0 0 0 0 -0.5872 2.0281 1.5109 C 0 0 0 0 0 0 0.7408 1.6663 0.3688 S 0 0 0 0 0 0 1.0380 0.2311 0.4187 O 0 0 0 0 0 0 1.7928 2.6773 0.5382 O 0 0 0 0 0 0 0.0381 1.9570 -1.1704 N 0 0 1 0 0 0 -0.1133 3.3469 -1.5991 C 0 0 0 0 0 0 -1.0862 3.4339 -2.7860 C 0 0 0 0 0 0 -1.3109 4.8830 -3.2613 C 0 0 0 0 0 0 -1.9029 4.4433 -5.6415 C 0 0 0 0 0 0 -3.0003 4.6051 -6.7111 C 0 0 0 0 0 0 -3.3562 5.9769 -6.8002 O 0 0 0 0 0 0 -3.9011 6.4874 -5.5924 C 0 0 0 0 0 0 -2.8304 6.3908 -4.4891 C 0 0 0 0 0 0 -4.2719 1.7947 1.9700 O 0 0 0 0 0 0 -4.8794 2.3327 3.0765 C 0 0 0 0 0 0 -6.0839 2.3423 3.2985 O 0 0 0 0 0 0 -3.8687 2.8751 3.8563 N 0 0 0 0 0 0 -4.0476 3.3265 4.7404 H 0 0 0 0 0 0 0.7168 3.0025 2.9386 H 0 0 0 0 0 0 -1.1527 3.5954 4.5282 H 0 0 0 0 0 0 -2.1140 1.1189 0.2524 H 0 0 0 0 0 0 0.5573 1.3865 -1.8388 H 0 0 0 0 0 0 -0.4797 3.9400 -0.7589 H 0 0 0 0 0 0 0.8702 3.7447 -1.8590 H 0 0 0 0 0 0 -0.6943 2.8232 -3.5999 H 0 0 0 0 0 0 -2.0394 2.9902 -2.4935 H 0 0 0 0 0 0 -1.6288 5.4745 -2.4002 H 0 0 0 0 0 0 -0.3705 5.3224 -3.6005 H 0 0 0 0 0 0 -0.9973 4.9560 -5.9727 H 0 0 0 0 0 0 -1.6511 3.3861 -5.5544 H 0 0 0 0 0 0 -3.8772 3.9990 -6.4763 H 0 0 0 0 0 0 -2.6337 4.2701 -7.6823 H 0 0 0 0 0 0 -4.8052 5.9397 -5.3201 H 0 0 0 0 0 0 -4.1932 7.5270 -5.7462 H 0 0 0 0 0 0 -3.2469 6.7553 -3.5482 H 0 0 0 0 0 0 -1.9940 7.0476 -4.7379 H 0 0 0 0 0 0 -2.3424 4.9947 -4.3298 N 0 3 0 0 0 0 -3.1385 4.4485 -4.0263 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 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 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC02223612 > 31.8627 > 0.000142289 > 1 > 10_R_7_11_27 > 10_R_7_11_27 > ZINC02223612-529 $$$$ ZINC02223927 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.0575 0.9419 0.0320 C 0 0 0 0 0 0 -0.6795 1.4921 1.1835 O 0 0 0 0 0 0 -0.7625 2.8653 1.2938 C 0 0 0 0 0 0 -0.2244 3.7661 0.3444 C 0 0 0 0 0 0 -0.3350 5.1654 0.5099 C 0 0 0 0 0 0 -1.0006 5.6534 1.6570 C 0 0 0 0 0 0 -1.5481 4.7764 2.6231 C 0 0 0 0 0 0 -1.4203 3.3838 2.4299 C 0 0 0 0 0 0 -1.9570 2.5211 3.3496 O 0 0 0 0 0 0 -1.0598 2.2014 4.3984 C 0 0 0 0 0 0 -2.2042 5.1999 3.7610 O 0 0 0 0 0 0 -2.3727 6.5947 3.9651 C 0 0 0 0 0 0 0.2308 6.0992 -0.4901 C 0 0 0 0 0 0 0.0884 7.4481 -0.3669 N 0 0 0 0 0 0 0.7296 7.8593 -1.4575 C 0 0 0 0 0 0 1.2563 6.8566 -2.2032 O 0 0 0 0 0 0 0.9024 5.6667 -1.5506 N 0 0 0 0 0 0 0.9776 9.2701 -1.8728 C 0 0 0 0 0 0 2.2947 9.8257 -1.3100 C 0 0 0 0 0 0 2.5694 11.2788 -1.7432 C 0 0 0 0 0 0 3.8954 11.8127 -1.1980 C 0 0 0 0 0 0 4.3598 11.4054 -0.1417 O 0 0 0 0 0 0 4.5314 12.7354 -1.9076 N 0 0 0 0 0 0 -0.0933 -0.1458 0.0903 H 0 0 0 0 0 0 0.9916 1.2336 -0.0324 H 0 0 0 0 0 0 -0.5739 1.2397 -0.8816 H 0 0 0 0 0 0 0.2857 3.3995 -0.5326 H 0 0 0 0 0 0 -1.0793 6.7226 1.7768 H 0 0 0 0 0 0 -0.1590 1.7203 4.0146 H 0 0 0 0 0 0 -0.7697 3.0921 4.9576 H 0 0 0 0 0 0 -1.5398 1.5112 5.0918 H 0 0 0 0 0 0 -2.9199 6.7578 4.8934 H 0 0 0 0 0 0 -1.4120 7.1035 4.0555 H 0 0 0 0 0 0 -2.9498 7.0493 3.1586 H 0 0 0 0 0 0 0.9836 9.3100 -2.9623 H 0 0 0 0 0 0 0.1371 9.8786 -1.5387 H 0 0 0 0 0 0 2.2675 9.7653 -0.2203 H 0 0 0 0 0 0 3.1214 9.1877 -1.6272 H 0 0 0 0 0 0 2.5738 11.3419 -2.8318 H 0 0 0 0 0 0 1.7700 11.9299 -1.3878 H 0 0 0 0 0 0 4.1582 13.0786 -2.7768 H 0 0 0 0 0 0 5.4050 13.0786 -1.5391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 28 1 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 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 17 2 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 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02223927 > -16.5442 > 7.12173e-05 > 1 > ZINC02223927-530 $$$$ ZINC02225744 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 2.7554 8.2296 1.5575 C 0 0 0 0 0 0 2.1128 8.0375 0.1700 C 0 0 1 0 0 0 1.5464 8.9568 0.0064 H 0 0 0 0 0 0 3.1496 7.9508 -0.9809 C 0 0 0 0 0 0 2.5896 8.2953 -2.3582 C 0 0 0 0 0 0 3.2483 9.0869 -3.2230 C 0 0 0 0 0 0 1.3370 7.7662 -2.6212 N 0 0 0 0 0 0 0.4745 8.5857 -3.3622 O 0 0 0 0 0 0 1.1322 6.9331 0.1258 N 0 0 0 0 0 0 1.4415 5.6664 0.5164 C 0 0 0 0 0 0 2.5275 5.2769 0.9489 O 0 0 0 0 0 0 0.3588 4.9062 0.3550 N 0 0 0 0 0 0 0.2174 3.5102 0.1939 C 0 0 0 0 0 0 1.0785 2.5831 0.8218 C 0 0 0 0 0 0 0.8816 1.2023 0.6382 C 0 0 0 0 0 0 -0.1803 0.7431 -0.1647 C 0 0 0 0 0 0 -1.0598 1.6594 -0.7888 C 0 0 0 0 0 0 -0.8508 3.0443 -0.5978 C 0 0 0 0 0 0 -2.1780 1.1742 -1.6216 N 0 3 0 0 0 0 -2.2924 -0.0383 -1.7850 O 0 0 0 0 0 0 -2.9494 1.9937 -2.1089 O 0 5 0 0 0 0 -0.0731 7.2318 -0.4525 O 0 5 0 0 0 0 3.4817 7.4529 1.7906 H 0 0 0 0 0 0 3.2739 9.1861 1.6099 H 0 0 0 0 0 0 1.9907 8.2265 2.3347 H 0 0 0 0 0 0 3.9586 8.6488 -0.7670 H 0 0 0 0 0 0 3.6062 6.9620 -1.0206 H 0 0 0 0 0 0 2.8186 9.3274 -4.1843 H 0 0 0 0 0 0 4.2149 9.5011 -2.9849 H 0 0 0 0 0 0 0.8220 7.4278 -1.7456 H 0 0 0 0 0 0 -0.2036 8.7665 -2.7163 H 0 0 0 0 0 0 -0.2969 5.5926 -0.0573 H 0 0 0 0 0 0 1.8886 2.9222 1.4498 H 0 0 0 0 0 0 1.5454 0.4981 1.1170 H 0 0 0 0 0 0 -0.3227 -0.3192 -0.2985 H 0 0 0 0 0 0 -1.5085 3.7634 -1.0669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 22 -1 M END > ZINC02225744 > 2_S_9_4_1_3 > -39.2278 > 0.000171785 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC02225744-531 $$$$ ZINC02225750 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.5234 0.6522 2.0768 C 0 0 0 0 0 0 -0.8367 1.4964 0.8273 C 0 0 2 0 0 0 -1.9278 1.5270 0.7926 H 0 0 0 0 0 0 -0.3782 0.8267 -0.4965 C 0 0 0 0 0 0 -0.7490 1.5519 -1.7906 C 0 0 0 0 0 0 -0.2314 1.1755 -2.9732 C 0 0 0 0 0 0 -1.6121 2.6289 -1.6498 N 0 0 0 0 0 0 -1.4229 3.6815 -2.5562 O 0 0 0 0 0 0 -0.3884 2.8989 0.9432 N 0 0 0 0 0 0 0.9096 3.2273 1.1871 C 0 0 0 0 0 0 1.8429 2.4396 1.3484 O 0 0 0 0 0 0 1.0035 4.5575 1.2084 N 0 0 0 0 0 0 2.0635 5.4605 1.4563 C 0 0 0 0 0 0 3.4048 5.0504 1.6316 C 0 0 0 0 0 0 4.4096 6.0058 1.8709 C 0 0 0 0 0 0 4.0814 7.3734 1.9349 C 0 0 0 0 0 0 2.7445 7.8010 1.7586 C 0 0 0 0 0 0 1.7441 6.8316 1.5182 C 0 0 0 0 0 0 2.4025 9.2356 1.8250 N 0 3 0 0 0 0 1.2336 9.5706 1.6651 O 0 0 0 0 0 0 3.3094 10.0362 2.0396 O 0 5 0 0 0 0 -1.3403 3.8501 0.6849 O 0 5 0 0 0 0 -0.8396 1.1779 2.9781 H 0 0 0 0 0 0 -1.0582 -0.2961 2.0428 H 0 0 0 0 0 0 0.5374 0.4262 2.1704 H 0 0 0 0 0 0 -0.7943 -0.1788 -0.5520 H 0 0 0 0 0 0 0.7052 0.7091 -0.4784 H 0 0 0 0 0 0 -0.4870 1.6999 -3.8820 H 0 0 0 0 0 0 0.4510 0.3437 -3.0455 H 0 0 0 0 0 0 -1.6173 3.0331 -0.6594 H 0 0 0 0 0 0 -1.0949 4.3634 -1.9758 H 0 0 0 0 0 0 0.0274 4.8461 1.0328 H 0 0 0 0 0 0 3.6809 4.0087 1.5814 H 0 0 0 0 0 0 5.4321 5.6854 2.0035 H 0 0 0 0 0 0 4.8612 8.0978 2.1190 H 0 0 0 0 0 0 0.7159 7.1370 1.3806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 22 -1 M END > ZINC02225750 > 2_R_9_4_1_3 > -39.3581 > 0.000165623 > 1 > 2_R_9_4_1_3 > 2_R_9_4_1_3 > ZINC02225750-532 $$$$ ZINC02226450 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.9152 1.3406 0.4687 C 0 0 0 0 0 0 1.1347 2.7197 0.6412 C 0 0 0 0 0 0 0.2266 3.6606 0.0995 C 0 0 0 0 0 0 -0.9094 3.1937 -0.5955 C 0 0 0 0 0 0 -1.1404 1.8097 -0.7756 C 0 0 0 0 0 0 -0.2145 0.8872 -0.2377 C 0 0 0 0 0 0 -2.3303 1.3383 -1.5122 N 0 3 0 0 0 0 -2.4860 0.1293 -1.6497 O 0 0 0 0 0 0 -3.1095 2.1788 -1.9506 O 0 5 0 0 0 0 0.3697 5.0689 0.2456 N 0 0 0 0 0 0 1.4674 5.7871 0.5391 C 0 0 0 0 0 0 2.5844 5.3088 0.7255 O 0 0 0 0 0 0 1.2610 7.2979 0.6195 C 0 0 0 0 0 0 2.5822 8.0909 0.5503 C 0 0 0 0 0 0 2.3627 9.5966 0.4303 C 0 0 0 0 0 0 1.2343 10.0785 0.5117 O 0 0 0 0 0 0 3.4516 10.3433 0.2361 N 0 0 0 0 0 0 3.4679 11.7891 0.0864 C 0 0 0 0 0 0 4.7967 12.3311 0.6269 C 0 0 0 0 0 0 5.8682 11.5881 0.0692 O 0 0 0 0 0 0 1.6163 0.6300 0.8825 H 0 0 0 0 0 0 2.0053 3.0314 1.1998 H 0 0 0 0 0 0 -1.6152 3.9010 -1.0066 H 0 0 0 0 0 0 -0.3715 -0.1749 -0.3635 H 0 0 0 0 0 0 -0.4551 5.6165 0.0571 H 0 0 0 0 0 0 0.6072 7.6035 -0.1990 H 0 0 0 0 0 0 0.7378 7.5310 1.5476 H 0 0 0 0 0 0 3.1820 7.8931 1.4395 H 0 0 0 0 0 0 3.1694 7.7607 -0.3080 H 0 0 0 0 0 0 4.3625 9.9082 0.1710 H 0 0 0 0 0 0 3.3594 12.0298 -0.9719 H 0 0 0 0 0 0 2.6306 12.2561 0.6090 H 0 0 0 0 0 0 4.9050 13.3883 0.3794 H 0 0 0 0 0 0 4.8277 12.2479 1.7146 H 0 0 0 0 0 0 6.6862 11.9605 0.3664 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC02226450 > -29.93 > 0.000113862 > 1 > ZINC02226450-533 $$$$ ZINC02235783 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.9024 1.5977 1.8872 C 0 0 0 0 0 0 1.0417 2.9787 1.6573 C 0 0 0 0 0 0 0.2129 3.6308 0.7147 C 0 0 0 0 0 0 -0.7713 2.8862 0.0316 C 0 0 0 0 0 0 -0.9184 1.4965 0.2523 C 0 0 0 0 0 0 -0.0693 0.8590 1.1858 C 0 0 0 0 0 0 -1.9423 0.7267 -0.4821 N 0 3 0 0 0 0 -2.0378 -0.4753 -0.2570 O 0 0 0 0 0 0 -2.6462 1.3259 -1.2896 O 0 5 0 0 0 0 0.2856 5.0268 0.4601 N 0 0 0 0 0 0 1.3585 5.8341 0.5566 C 0 0 0 0 0 0 2.4895 5.4224 0.8134 O 0 0 0 0 0 0 1.1166 7.3402 0.2698 C 0 0 1 0 0 0 0.6117 7.4308 -0.6916 H 0 0 0 0 0 0 0.1779 7.8664 1.3950 C 0 0 0 0 0 0 0.8412 7.8834 2.7740 C 0 0 0 0 0 0 2.0679 8.1413 2.8025 O 0 0 0 0 0 0 2.2862 9.6029 0.1849 C 0 0 0 0 0 0 3.6566 10.2105 0.5201 C 0 0 0 0 0 0 4.5993 9.7810 -0.4579 O 0 0 0 0 0 0 4.7566 8.3665 -0.4732 C 0 0 0 0 0 0 3.4067 7.7195 -0.8228 C 0 0 0 0 0 0 1.5390 1.1078 2.6102 H 0 0 0 0 0 0 1.7801 3.5270 2.2265 H 0 0 0 0 0 0 -1.4212 3.3772 -0.6781 H 0 0 0 0 0 0 -0.1673 -0.2011 1.3727 H 0 0 0 0 0 0 -0.5830 5.4708 0.2062 H 0 0 0 0 0 0 -0.2036 8.8619 1.1783 H 0 0 0 0 0 0 -0.7207 7.2535 1.4721 H 0 0 0 0 0 0 1.9283 9.9491 -0.7854 H 0 0 0 0 0 0 1.5928 9.9835 0.9317 H 0 0 0 0 0 0 3.9813 9.9218 1.5221 H 0 0 0 0 0 0 3.6009 11.2993 0.5052 H 0 0 0 0 0 0 5.1265 8.0108 0.4906 H 0 0 0 0 0 0 5.5063 8.1031 -1.2198 H 0 0 0 0 0 0 3.5590 6.6460 -0.9040 H 0 0 0 0 0 0 3.0741 8.0463 -1.8090 H 0 0 0 0 0 0 0.1113 7.6342 3.7452 O 0 5 0 0 0 0 2.4031 8.1165 0.2069 N 0 3 0 0 0 0 2.7534 7.9051 1.1522 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 39 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 38 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 39 1 0 0 0 39 40 1 0 0 0 M CHG 4 7 1 9 -1 38 -1 39 1 M END > ZINC02235783 > 13_R_39_11_15_14 > -73.7834 > 9.01166e-05 > 1 > 13_R_39_11_15_14 > 13_R_39_11_15_14 > ZINC02235783-534 $$$$ ZINC02235784 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.5164 1.1734 0.5727 C 0 0 0 0 0 0 0.8257 2.5419 0.6798 C 0 0 0 0 0 0 0.0440 3.5052 -0.0016 C 0 0 0 0 0 0 -1.0598 3.0748 -0.7685 C 0 0 0 0 0 0 -1.3794 1.7013 -0.8844 C 0 0 0 0 0 0 -0.5779 0.7546 -0.2069 C 0 0 0 0 0 0 -2.5313 1.2654 -1.6992 N 0 3 0 0 0 0 -2.7707 0.0642 -1.7677 O 0 0 0 0 0 0 -3.1940 2.1258 -2.2695 O 0 5 0 0 0 0 0.2820 4.9055 0.0728 N 0 0 0 0 0 0 1.4194 5.5621 0.3685 C 0 0 0 0 0 0 2.4732 5.0044 0.6706 O 0 0 0 0 0 0 1.3468 7.0991 0.3555 C 0 0 2 0 0 0 0.8489 7.3704 1.2879 H 0 0 0 0 0 0 0.4380 7.6571 -0.7702 C 0 0 0 0 0 0 0.3847 9.1786 -0.7316 C 0 0 0 0 0 0 1.4921 9.7666 -0.7448 O 0 0 0 0 0 0 3.6644 7.4467 -0.6856 C 0 0 0 0 0 0 4.6716 8.6012 -0.7981 C 0 0 0 0 0 0 5.2746 8.8097 0.4775 O 0 0 0 0 0 0 4.3301 9.2030 1.4704 C 0 0 0 0 0 0 3.2953 8.0812 1.6636 C 0 0 0 0 0 0 1.1198 0.4433 1.0932 H 0 0 0 0 0 0 1.6638 2.8271 1.2986 H 0 0 0 0 0 0 -1.6720 3.8002 -1.2853 H 0 0 0 0 0 0 -0.8049 -0.2998 -0.2813 H 0 0 0 0 0 0 -0.4879 5.4970 -0.2070 H 0 0 0 0 0 0 0.7954 7.3574 -1.7552 H 0 0 0 0 0 0 -0.5840 7.2878 -0.6813 H 0 0 0 0 0 0 4.1830 6.5209 -0.4347 H 0 0 0 0 0 0 3.1739 7.2980 -1.6480 H 0 0 0 0 0 0 4.1906 9.5166 -1.1486 H 0 0 0 0 0 0 5.4482 8.3537 -1.5222 H 0 0 0 0 0 0 3.8448 10.1375 1.1806 H 0 0 0 0 0 0 4.8565 9.3950 2.4056 H 0 0 0 0 0 0 2.5458 8.4055 2.3868 H 0 0 0 0 0 0 3.7633 7.1773 2.0567 H 0 0 0 0 0 0 -0.7245 9.6933 -0.5325 O 0 5 0 0 0 0 2.6674 7.8008 0.3546 N 0 3 0 0 0 0 2.3309 8.7258 0.0198 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 39 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 38 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 39 1 0 0 0 39 40 1 0 0 0 M CHG 4 7 1 9 -1 38 -1 39 1 M END > ZINC02235784 > 13_S_39_11_15_14 > -77.9072 > 8.69245e-05 > 1 > 13_S_39_11_15_14 > 13_S_39_11_15_14 > ZINC02235784-535 $$$$ ZINC02239969 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -0.7382 0.6671 -0.4246 C 0 0 0 0 0 0 -0.9418 1.1437 1.0341 C 0 0 1 0 0 0 0.3991 1.6496 1.6139 C 0 0 0 0 0 0 0.0282 3.0184 2.7558 S 0 0 0 0 0 0 0.2024 2.5507 4.1369 O 0 0 0 0 0 0 0.7046 4.2230 2.2592 O 0 0 0 0 0 0 -1.7294 3.1281 2.3909 C 0 0 0 0 0 0 -1.9381 2.3486 1.0905 C 0 0 2 0 0 0 -1.7307 3.0298 0.2662 H 0 0 0 0 0 0 -3.7293 1.9926 0.9500 S 0 0 0 0 0 0 -3.8906 1.3842 -0.3751 O 0 0 0 0 0 0 -3.9518 1.0422 2.0544 O 0 0 0 0 0 0 -1.4552 0.0793 1.9066 N 0 0 0 0 0 0 -1.2667 -1.2452 1.9241 C 0 0 0 0 0 0 -0.4363 -1.8496 1.2537 O 0 0 0 0 0 0 -2.2697 -2.0366 2.7603 C 0 0 0 0 0 0 -3.0665 -3.0965 1.9454 C 0 0 0 0 0 0 -4.2249 -2.6363 1.0954 N 0 3 0 0 0 0 -5.2551 -1.9598 1.9329 C 0 0 0 0 0 0 -3.7808 -1.7393 -0.0010 C 0 0 0 0 0 0 -4.8255 -3.8658 0.4855 C 0 0 0 0 0 0 -6.0499 -3.6410 -0.4287 C 0 0 0 0 0 0 -6.5775 -4.9234 -0.9068 C 0 0 0 0 0 0 -6.9846 -5.9368 -1.2751 N 0 0 0 0 0 0 0.0563 -0.0746 -0.5065 H 0 0 0 0 0 0 -0.4584 1.4968 -1.0745 H 0 0 0 0 0 0 -1.6430 0.2304 -0.8444 H 0 0 0 0 0 0 0.9744 0.8911 2.1422 H 0 0 0 0 0 0 1.0395 2.0754 0.8432 H 0 0 0 0 0 0 -2.2857 2.6735 3.2097 H 0 0 0 0 0 0 -2.0517 4.1654 2.3109 H 0 0 0 0 0 0 -2.2754 0.3941 2.4278 H 0 0 0 0 0 0 -1.6709 -2.5619 3.5054 H 0 0 0 0 0 0 -2.9088 -1.3708 3.3391 H 0 0 0 0 0 0 -2.3633 -3.6506 1.3198 H 0 0 0 0 0 0 -3.4386 -3.8266 2.6657 H 0 0 0 0 0 0 -4.8568 -1.1247 2.4993 H 0 0 0 0 0 0 -6.0591 -1.5392 1.3286 H 0 0 0 0 0 0 -5.6984 -2.6459 2.6553 H 0 0 0 0 0 0 -3.0164 -2.2007 -0.6275 H 0 0 0 0 0 0 -4.5983 -1.4103 -0.6415 H 0 0 0 0 0 0 -3.3672 -0.8279 0.4005 H 0 0 0 0 0 0 -4.0633 -4.3917 -0.0934 H 0 0 0 0 0 0 -5.1203 -4.5564 1.2782 H 0 0 0 0 0 0 -6.8704 -3.1431 0.0863 H 0 0 0 0 0 0 -5.8066 -3.0575 -1.3160 H 0 0 0 0 0 0 -4.3473 3.3044 1.1469 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 47 1 0 0 0 13 14 1 0 0 0 13 32 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 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 M CHG 2 18 1 47 -1 M END > ZINC02239969 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > -164.447 > 6.87856e-05 > 1 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > ZINC02239969-536 $$$$ ZINC02244323 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 7.9043 3.4032 -0.2537 C 0 0 0 0 0 0 7.9596 2.3611 0.6913 C 0 0 0 0 0 0 6.7767 1.7069 1.0886 C 0 0 0 0 0 0 5.5289 2.0950 0.5532 C 0 0 0 0 0 0 5.4838 3.1322 -0.4091 C 0 0 0 0 0 0 6.6671 3.7860 -0.8063 C 0 0 0 0 0 0 4.2802 1.3767 0.9766 C 0 0 0 0 0 0 4.3019 0.1919 1.3042 O 0 0 0 0 0 0 3.1775 2.1260 1.0188 N 0 0 0 0 0 0 1.8244 1.6311 1.2181 C 0 0 0 0 0 0 0.9602 2.1018 0.0501 C 0 0 0 0 0 0 1.2693 3.1158 -0.5777 O 0 0 0 0 0 0 -0.1138 1.3710 -0.2425 N 0 0 0 0 0 0 -1.0981 1.6543 -1.2702 C 0 0 1 0 0 0 -1.3522 2.7160 -1.2520 H 0 0 0 0 0 0 -0.5348 1.2834 -2.6717 C 0 0 0 0 0 0 -1.8305 1.0700 -3.9549 S 0 0 0 0 0 0 -2.1662 -0.7185 -3.8449 C 0 0 0 0 0 0 -3.6664 -1.0438 -3.7039 C 0 0 0 0 0 0 -4.0650 0.2435 -2.1105 H 0 0 0 0 0 0 -5.1281 -1.0263 -2.1716 H 0 0 0 0 0 0 -2.3407 0.8870 -0.8437 C 0 0 0 0 0 0 -2.2042 -0.3228 -0.5439 O 0 0 0 0 0 0 8.8115 3.9035 -0.5602 H 0 0 0 0 0 0 8.9089 2.0598 1.1100 H 0 0 0 0 0 0 6.8236 0.9022 1.8094 H 0 0 0 0 0 0 4.5456 3.4271 -0.8584 H 0 0 0 0 0 0 6.6256 4.5779 -1.5402 H 0 0 0 0 0 0 3.2399 3.0757 0.6833 H 0 0 0 0 0 0 1.4247 2.0346 2.1483 H 0 0 0 0 0 0 1.7933 0.5422 1.2909 H 0 0 0 0 0 0 -0.3579 0.5484 0.2972 H 0 0 0 0 0 0 0.1373 2.0773 -2.9988 H 0 0 0 0 0 0 0.0682 0.3766 -2.6216 H 0 0 0 0 0 0 -1.7801 -1.1702 -4.7595 H 0 0 0 0 0 0 -1.5989 -1.1667 -3.0280 H 0 0 0 0 0 0 -4.2482 -0.4919 -4.4432 H 0 0 0 0 0 0 -3.8223 -2.1046 -3.9020 H 0 0 0 0 0 0 -4.1804 -0.7560 -2.3543 N 0 3 0 0 0 0 -3.5459 -1.1078 -1.6335 H 0 0 0 0 0 0 -3.4695 1.3734 -1.0687 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 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 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 39 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC02244323 > 14_R_13_16_22_15 > -157.923 > 8.70415e-05 > 1 > 14_R_13_16_22_15 > 14_R_13_16_22_15 > ZINC02244323-537 $$$$ ZINC02252036 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -0.9838 -0.4637 0.1037 C 0 0 0 0 0 0 -0.4642 0.9268 0.4425 C 0 0 0 0 0 0 0.5524 1.0377 1.1215 O 0 0 0 0 0 0 -1.1929 1.9541 -0.0268 N 0 0 0 0 0 0 -0.9650 3.3509 0.1093 C 0 0 0 0 0 0 0.3014 3.9147 0.3920 C 0 0 0 0 0 0 0.4564 5.3108 0.4881 C 0 0 0 0 0 0 -0.6493 6.1709 0.2906 C 0 0 0 0 0 0 -1.9110 5.6065 0.0113 C 0 0 0 0 0 0 -2.0653 4.2106 -0.0883 C 0 0 0 0 0 0 -0.5744 7.5865 0.3957 N 0 0 0 0 0 0 0.4960 8.3909 0.2815 C 0 0 0 0 0 0 1.6361 8.0045 0.0318 O 0 0 0 0 0 0 0.2157 9.8811 0.4631 C 0 0 0 0 0 0 1.4059 10.7744 0.0581 C 0 0 0 0 0 0 1.0911 12.2640 0.1652 C 0 0 0 0 0 0 -0.0232 12.6513 0.5131 O 0 0 0 0 0 0 2.0834 13.1042 -0.1352 N 0 0 0 0 0 0 2.0000 14.5551 -0.1046 C 0 0 0 0 0 0 3.3775 15.1256 0.2536 C 0 0 0 0 0 0 4.3601 14.5374 -0.5826 O 0 0 0 0 0 0 -0.3102 -1.2254 0.4980 H 0 0 0 0 0 0 -1.9686 -0.6225 0.5425 H 0 0 0 0 0 0 -1.0499 -0.5967 -0.9760 H 0 0 0 0 0 0 -2.0409 1.6964 -0.5038 H 0 0 0 0 0 0 1.1748 3.2960 0.5347 H 0 0 0 0 0 0 1.4371 5.6981 0.7209 H 0 0 0 0 0 0 -2.7731 6.2398 -0.1381 H 0 0 0 0 0 0 -3.0425 3.8078 -0.3103 H 0 0 0 0 0 0 -1.4519 8.0620 0.5300 H 0 0 0 0 0 0 -0.6596 10.1459 -0.1319 H 0 0 0 0 0 0 -0.0426 10.0611 1.5073 H 0 0 0 0 0 0 2.2678 10.5529 0.6890 H 0 0 0 0 0 0 1.7011 10.5577 -0.9696 H 0 0 0 0 0 0 2.9844 12.7444 -0.4219 H 0 0 0 0 0 0 1.6849 14.9060 -1.0882 H 0 0 0 0 0 0 1.2525 14.8988 0.6133 H 0 0 0 0 0 0 3.3834 16.2100 0.1324 H 0 0 0 0 0 0 3.6178 14.9144 1.2970 H 0 0 0 0 0 0 5.2014 14.9241 -0.3857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC02252036 > -43.9014 > 8.78521e-05 > 1 > ZINC02252036-538 $$$$ ZINC02259245 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.4578 0.5649 0.1993 C 0 0 0 0 0 0 -0.6357 1.5836 1.2967 C 0 0 0 0 0 0 -1.6210 2.5399 1.4420 C 0 0 0 0 0 0 -1.4931 3.3233 2.5795 O 0 0 0 0 0 0 -0.3676 2.8803 3.2413 C 0 0 0 0 0 0 0.1400 1.8387 2.4638 C 0 0 0 0 0 0 1.3075 1.2261 2.9524 C 0 0 0 0 0 0 1.8400 1.6704 4.0985 N 0 0 0 0 0 0 1.2351 2.6778 4.7349 C 0 0 0 0 0 0 0.1418 3.3547 4.4025 N 0 0 0 0 0 0 1.9939 3.2331 6.2421 S 0 0 0 0 0 0 3.0678 1.8160 6.6453 C 0 0 0 0 0 0 3.7578 1.9045 8.0032 C 0 0 0 0 0 0 4.4716 0.9804 8.3865 O 0 0 0 0 0 0 3.5649 3.0088 8.7328 N 0 0 0 0 0 0 4.1856 3.2843 10.0209 C 0 0 0 0 0 0 5.5794 3.8915 9.8207 C 0 0 0 0 0 0 5.4348 5.1946 9.2896 O 0 0 0 0 0 0 1.9416 0.2172 2.3514 N 0 0 0 0 0 0 -2.7982 2.8749 0.5894 C 0 0 0 0 0 0 -0.4395 -0.4435 0.6134 H 0 0 0 0 0 0 0.4734 0.7420 -0.3392 H 0 0 0 0 0 0 -1.2785 0.6206 -0.5166 H 0 0 0 0 0 0 2.4719 0.9032 6.6262 H 0 0 0 0 0 0 3.8335 1.7161 5.8759 H 0 0 0 0 0 0 3.0139 3.7466 8.3155 H 0 0 0 0 0 0 3.5493 3.9599 10.5935 H 0 0 0 0 0 0 4.2596 2.3623 10.6011 H 0 0 0 0 0 0 6.1020 3.9540 10.7762 H 0 0 0 0 0 0 6.1899 3.2734 9.1598 H 0 0 0 0 0 0 6.2922 5.5368 9.0848 H 0 0 0 0 0 0 1.6759 -0.0705 1.4245 H 0 0 0 0 0 0 2.8361 -0.0854 2.7028 H 0 0 0 0 0 0 -3.4803 2.0274 0.5237 H 0 0 0 0 0 0 -3.3524 3.7215 0.9960 H 0 0 0 0 0 0 -2.4817 3.1351 -0.4206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02259245 > -133.614 > 9.36753e-05 > 1 > ZINC02259245-539 $$$$ ZINC02272650 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.5825 -8.3010 0.7593 C 0 0 0 0 0 0 0.7519 -7.1324 -0.2251 C 0 0 0 0 0 0 -1.5739 -6.2629 -0.3445 C 0 0 0 0 0 0 -2.5288 -5.2092 0.2484 C 0 0 0 0 0 0 -2.0478 -3.7803 0.0291 C 0 0 0 0 0 0 -0.6317 -3.5355 -0.3221 C 0 0 0 0 0 0 -0.1936 -2.2502 -0.4860 C 0 0 0 0 0 0 -1.0773 -1.1839 -0.3166 N 0 0 0 0 0 0 -0.7076 -0.2456 -0.4190 H 0 0 0 0 0 0 -2.4099 -1.3716 -0.0001 C 0 0 0 0 0 0 -3.3144 -0.4790 0.1732 N 0 0 0 0 0 0 -4.4571 -1.1780 0.4878 N 0 0 0 0 0 0 -5.3196 -0.6796 0.6769 H 0 0 0 0 0 0 -4.2272 -2.5103 0.5059 C 0 0 0 0 0 0 -6.1103 -3.1813 1.0238 H 0 0 0 0 0 0 -2.8705 -2.7073 0.1741 C 0 0 0 0 0 0 1.1291 -1.9926 -0.8208 N 0 0 0 0 0 0 1.7625 -0.6819 -0.9254 C 0 0 0 0 0 0 2.1311 -0.1253 0.4570 C 0 0 0 0 0 0 2.8275 1.2410 0.3970 C 0 0 0 0 0 0 3.0223 1.6801 1.7224 O 0 0 0 0 0 0 0.3291 -4.7182 -0.5094 C 0 0 0 0 0 0 1.3279 -9.0735 0.5600 H 0 0 0 0 0 0 0.7233 -7.9864 1.7944 H 0 0 0 0 0 0 -0.3915 -8.7841 0.6806 H 0 0 0 0 0 0 0.6233 -7.4778 -1.2532 H 0 0 0 0 0 0 1.7860 -6.7893 -0.1491 H 0 0 0 0 0 0 -1.6422 -6.2678 -1.4349 H 0 0 0 0 0 0 -1.8957 -7.2516 -0.0152 H 0 0 0 0 0 0 -3.5097 -5.3453 -0.2079 H 0 0 0 0 0 0 -2.6453 -5.3745 1.3212 H 0 0 0 0 0 0 1.7617 -2.7436 -1.0651 H 0 0 0 0 0 0 2.6650 -0.7781 -1.5316 H 0 0 0 0 0 0 1.1107 0.0117 -1.4588 H 0 0 0 0 0 0 1.2318 -0.0364 1.0678 H 0 0 0 0 0 0 2.7823 -0.8301 0.9764 H 0 0 0 0 0 0 3.7897 1.1683 -0.1131 H 0 0 0 0 0 0 2.2209 1.9716 -0.1406 H 0 0 0 0 0 0 3.5142 2.4917 1.7213 H 0 0 0 0 0 0 0.5175 -4.8362 -1.5785 H 0 0 0 0 0 0 1.2851 -4.4857 -0.0362 H 0 0 0 0 0 0 -0.1699 -5.9982 0.0619 N 0 3 2 0 0 0 -0.1577 -5.8835 1.0670 H 0 0 0 0 0 0 -5.1561 -3.4414 0.8008 N 0 3 0 0 0 0 -4.9305 -4.4241 0.8174 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 26 1 0 0 0 2 27 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 16 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 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 44 2 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 M CHG 2 42 1 44 1 M END > ZINC02272650 > 42_R_22_3_2_43 > 170.977 > 0.000186148 > 1 > 42_R_22_3_2_43 > 42_R_22_3_2_43 > ZINC02272650-540 $$$$ ZINC02273590 3D Structure written by MMmdl. 39 38 0 0 1 0 999 V2000 2.9113 -0.4041 0.0191 C 0 0 0 0 0 0 1.4969 -0.7857 -0.4428 C 0 0 0 0 0 0 1.2680 -2.2971 -0.3547 C 0 0 0 0 0 0 0.5195 -0.1815 0.3896 O 0 0 0 0 0 0 0.2665 1.1909 0.1116 C 0 0 0 0 0 0 -0.9192 1.6687 0.9714 C 0 0 1 0 0 0 -0.8699 1.1800 1.9457 H 0 0 0 0 0 0 -0.9287 3.2033 1.1685 C 0 0 0 0 0 0 -1.6200 3.7117 2.4625 C 0 0 1 0 0 0 -1.1245 3.2119 3.2958 H 0 0 0 0 0 0 -1.3923 5.2338 2.6331 C 0 0 0 0 0 0 -1.7143 5.7844 4.0433 C 0 0 0 0 0 0 -1.1735 7.1949 4.2753 C 0 0 0 0 0 0 -0.7444 7.8350 3.2918 O 0 0 0 0 0 0 -3.1138 3.3477 2.5419 C 0 0 0 0 0 0 -3.7582 3.0714 1.5270 O 0 0 0 0 0 0 -3.6590 3.2949 3.7633 N 0 0 0 0 0 0 -5.0037 2.9704 3.9256 N 0 0 0 0 0 0 -2.1061 1.2886 0.3023 O 0 0 0 0 0 0 3.6672 -0.9325 -0.5617 H 0 0 0 0 0 0 3.1020 0.6620 -0.0992 H 0 0 0 0 0 0 3.0609 -0.6549 1.0695 H 0 0 0 0 0 0 1.3497 -0.4801 -1.4803 H 0 0 0 0 0 0 0.2595 -2.5523 -0.6812 H 0 0 0 0 0 0 1.9703 -2.8424 -0.9849 H 0 0 0 0 0 0 1.3835 -2.6536 0.6691 H 0 0 0 0 0 0 1.1614 1.7589 0.3648 H 0 0 0 0 0 0 0.0680 1.3603 -0.9483 H 0 0 0 0 0 0 0.1059 3.5431 1.2193 H 0 0 0 0 0 0 -1.3442 3.7006 0.2902 H 0 0 0 0 0 0 -0.3469 5.4589 2.4160 H 0 0 0 0 0 0 -1.9670 5.7903 1.8907 H 0 0 0 0 0 0 -2.7885 5.8231 4.2167 H 0 0 0 0 0 0 -1.2776 5.1468 4.8111 H 0 0 0 0 0 0 -3.1208 3.5917 4.5676 H 0 0 0 0 0 0 -5.5286 3.8298 4.0783 H 0 0 0 0 0 0 -5.3257 2.5763 3.0407 H 0 0 0 0 0 0 -2.8238 1.8156 0.6543 H 0 0 0 0 0 0 -1.2095 7.6002 5.4550 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 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 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 19 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC02273590 > 6_R_19_5_8_7 > 9_R_15_8_11_10 > -23.6655 > 6.95219e-05 > 1 > 6_R_19_5_8_7 > 9_R_15_8_11_10 > 6_R_19_5_8_7 > 9_R_15_8_11_10 > ZINC02273590-541 $$$$ ZINC02273591 3D Structure written by MMmdl. 39 38 0 0 1 0 999 V2000 1.1328 -3.8992 -5.6478 C 0 0 0 0 0 0 1.5002 -2.4877 -5.1673 C 0 0 0 0 0 0 1.0798 -1.4225 -6.1837 C 0 0 0 0 0 0 0.8171 -2.1875 -3.9606 O 0 0 0 0 0 0 1.4194 -2.7189 -2.7884 C 0 0 0 0 0 0 0.5995 -2.2986 -1.5559 C 0 0 2 0 0 0 0.3486 -1.2401 -1.6388 H 0 0 0 0 0 0 1.3785 -2.5699 -0.2519 C 0 0 0 0 0 0 0.6589 -2.1403 1.0499 C 0 0 1 0 0 0 -0.3135 -2.6341 1.0633 H 0 0 0 0 0 0 1.4473 -2.6264 2.2889 C 0 0 0 0 0 0 0.6713 -2.5312 3.6238 C 0 0 0 0 0 0 1.3686 -3.2554 4.7763 C 0 0 0 0 0 0 2.5066 -3.7331 4.5780 O 0 0 0 0 0 0 0.4172 -0.6217 1.0942 C 0 0 0 0 0 0 1.1885 0.1627 0.5354 O 0 0 0 0 0 0 -0.6793 -0.2051 1.7393 N 0 0 0 0 0 0 -0.9632 1.1542 1.8463 N 0 0 0 0 0 0 -0.5907 -3.0662 -1.5224 O 0 0 0 0 0 0 1.5895 -4.1143 -6.6138 H 0 0 0 0 0 0 1.4721 -4.6653 -4.9518 H 0 0 0 0 0 0 0.0531 -4.0050 -5.7573 H 0 0 0 0 0 0 2.5796 -2.4131 -5.0222 H 0 0 0 0 0 0 1.3413 -0.4256 -5.8281 H 0 0 0 0 0 0 1.5727 -1.5735 -7.1440 H 0 0 0 0 0 0 0.0023 -1.4411 -6.3496 H 0 0 0 0 0 0 2.4281 -2.3108 -2.7055 H 0 0 0 0 0 0 1.5151 -3.8038 -2.8376 H 0 0 0 0 0 0 2.3433 -2.0615 -0.2991 H 0 0 0 0 0 0 1.6164 -3.6323 -0.1943 H 0 0 0 0 0 0 1.7321 -3.6686 2.1375 H 0 0 0 0 0 0 2.3864 -2.0779 2.3805 H 0 0 0 0 0 0 0.5362 -1.4938 3.9261 H 0 0 0 0 0 0 -0.3187 -2.9738 3.5208 H 0 0 0 0 0 0 -1.2631 -0.8741 2.2226 H 0 0 0 0 0 0 -0.6252 1.4827 2.7491 H 0 0 0 0 0 0 -0.4088 1.6283 1.1324 H 0 0 0 0 0 0 -0.3582 -3.9789 -1.5820 H 0 0 0 0 0 0 0.7281 -3.3153 5.8460 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 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 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 19 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC02273591 > 6_S_19_5_8_7 > 9_R_15_8_11_10 > -22.6972 > 5.96194e-05 > 1 > 6_S_19_5_8_7 > 9_R_15_8_11_10 > 6_S_19_5_8_7 > 9_R_15_8_11_10 > ZINC02273591-542 $$$$ ZINC02273592 3D Structure written by MMmdl. 39 38 0 0 1 0 999 V2000 1.8000 -3.4507 4.9367 C 0 0 0 0 0 0 0.7263 -3.3214 3.8527 C 0 0 0 0 0 0 -0.6400 -3.8120 4.3536 C 0 0 0 0 0 0 0.6583 -1.9458 3.5125 O 0 0 0 0 0 0 0.1159 -1.6773 2.2269 C 0 0 0 0 0 0 0.1253 -0.1595 1.9740 C 0 0 1 0 0 0 1.0893 0.2474 2.2827 H 0 0 0 0 0 0 -0.1454 0.1576 0.4883 C 0 0 0 0 0 0 -0.1133 1.6602 0.1162 C 0 0 2 0 0 0 -0.8267 2.1717 0.7633 H 0 0 0 0 0 0 -0.5770 1.8649 -1.3453 C 0 0 0 0 0 0 -0.8838 3.3333 -1.7236 C 0 0 0 0 0 0 -1.5843 3.4708 -3.0761 C 0 0 0 0 0 0 -1.7311 2.4467 -3.7778 O 0 0 0 0 0 0 1.2736 2.2793 0.3608 C 0 0 0 0 0 0 2.3004 1.6028 0.2587 O 0 0 0 0 0 0 1.3026 3.5698 0.7158 N 0 0 0 0 0 0 2.5168 4.2156 0.9354 N 0 0 0 0 0 0 -0.9068 0.4326 2.7428 O 0 0 0 0 0 0 1.5432 -2.8603 5.8167 H 0 0 0 0 0 0 1.9256 -4.4872 5.2494 H 0 0 0 0 0 0 2.7629 -3.0942 4.5701 H 0 0 0 0 0 0 1.0402 -3.9117 2.9899 H 0 0 0 0 0 0 -1.3977 -3.7679 3.5723 H 0 0 0 0 0 0 -0.5837 -4.8467 4.6916 H 0 0 0 0 0 0 -0.9895 -3.2056 5.1896 H 0 0 0 0 0 0 -0.8911 -2.0810 2.1190 H 0 0 0 0 0 0 0.7413 -2.1701 1.4807 H 0 0 0 0 0 0 -1.1124 -0.2594 0.2062 H 0 0 0 0 0 0 0.5854 -0.3685 -0.1287 H 0 0 0 0 0 0 0.1643 1.4638 -2.0387 H 0 0 0 0 0 0 -1.4808 1.2772 -1.5129 H 0 0 0 0 0 0 -1.5346 3.7900 -0.9789 H 0 0 0 0 0 0 0.0287 3.9259 -1.7683 H 0 0 0 0 0 0 0.4440 4.1026 0.7456 H 0 0 0 0 0 0 3.2176 3.4866 1.0748 H 0 0 0 0 0 0 2.7740 4.7138 0.0852 H 0 0 0 0 0 0 -1.7138 -0.0200 2.5570 H 0 0 0 0 0 0 -1.9650 4.6213 -3.3753 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 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 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 19 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC02273592 > 6_R_19_5_8_7 > 9_S_15_8_11_10 > -22.6972 > 6.27707e-05 > 1 > 6_R_19_5_8_7 > 9_S_15_8_11_10 > 6_R_19_5_8_7 > 9_S_15_8_11_10 > ZINC02273592-543 $$$$ ZINC02273593 3D Structure written by MMmdl. 39 38 0 0 1 0 999 V2000 -1.7515 -1.4177 7.4170 C 0 0 0 0 0 0 -2.8836 -1.0942 6.4312 C 0 0 0 0 0 0 -4.1380 -0.6027 7.1588 C 0 0 0 0 0 0 -2.4885 -0.0503 5.5550 O 0 0 0 0 0 0 -1.6715 -0.4698 4.4676 C 0 0 0 0 0 0 -1.4064 0.7605 3.5937 C 0 0 2 0 0 0 -2.3576 1.2254 3.3304 H 0 0 0 0 0 0 -0.6007 0.4204 2.3287 C 0 0 0 0 0 0 -0.5089 1.5855 1.3141 C 0 0 2 0 0 0 -0.3826 2.5052 1.8870 H 0 0 0 0 0 0 -1.7997 1.7076 0.4667 C 0 0 0 0 0 0 -1.9275 3.0313 -0.3236 C 0 0 0 0 0 0 -3.2968 3.2086 -0.9812 C 0 0 0 0 0 0 -4.1305 2.2823 -0.8818 O 0 0 0 0 0 0 0.7366 1.4391 0.4255 C 0 0 0 0 0 0 1.1948 0.3286 0.1433 O 0 0 0 0 0 0 1.3078 2.5732 0.0007 N 0 0 0 0 0 0 2.4247 2.5345 -0.8303 N 0 0 0 0 0 0 -0.6530 1.6442 4.3964 O 0 0 0 0 0 0 -1.4456 -0.5281 7.9681 H 0 0 0 0 0 0 -2.0680 -2.1675 8.1421 H 0 0 0 0 0 0 -0.8722 -1.8115 6.9084 H 0 0 0 0 0 0 -3.1481 -1.9877 5.8624 H 0 0 0 0 0 0 -4.9312 -0.3718 6.4471 H 0 0 0 0 0 0 -4.5188 -1.3576 7.8466 H 0 0 0 0 0 0 -3.9337 0.3030 7.7304 H 0 0 0 0 0 0 -2.1958 -1.2283 3.8838 H 0 0 0 0 0 0 -0.7344 -0.9085 4.8127 H 0 0 0 0 0 0 -1.0511 -0.4373 1.8271 H 0 0 0 0 0 0 0.3953 0.0921 2.6319 H 0 0 0 0 0 0 -2.6694 1.6197 1.1177 H 0 0 0 0 0 0 -1.8744 0.8695 -0.2284 H 0 0 0 0 0 0 -1.7747 3.8844 0.3364 H 0 0 0 0 0 0 -1.1813 3.0905 -1.1143 H 0 0 0 0 0 0 0.8711 3.4616 0.2064 H 0 0 0 0 0 0 2.8043 1.5889 -0.7685 H 0 0 0 0 0 0 2.1144 2.6657 -1.7914 H 0 0 0 0 0 0 -1.1404 1.7208 5.2063 H 0 0 0 0 0 0 -3.4755 4.2901 -1.5783 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 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 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 19 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC02273593 > 6_S_19_5_8_7 > 9_S_15_8_11_10 > -22.8607 > 5.01449e-05 > 1 > 6_S_19_5_8_7 > 9_S_15_8_11_10 > 6_S_19_5_8_7 > 9_S_15_8_11_10 > ZINC02273593-544 $$$$ ZINC02275272 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 7.1754 -0.3212 -0.0720 C 0 0 0 0 0 0 6.5433 0.5762 -1.1476 C 0 0 0 0 0 0 5.2521 0.0103 -1.7161 C 0 0 0 0 0 0 4.1126 0.7350 -1.6531 C 0 0 0 0 0 0 2.5022 0.3106 -2.2541 S 0 0 0 0 0 0 1.5284 0.8208 -0.8768 C 0 0 0 0 0 0 1.4737 0.0607 0.2985 C 0 0 0 0 0 0 0.7002 0.6064 1.3377 C 0 0 0 0 0 0 0.0488 1.7735 1.1774 N 0 0 0 0 0 0 0.1678 2.3843 0.0063 C 0 0 0 0 0 0 0.8878 1.9828 -1.0294 N 0 0 0 0 0 0 0.6590 -0.0027 2.5749 O 0 0 0 0 0 0 -0.2300 0.5248 3.5512 C 0 0 0 0 0 0 2.1929 -1.1615 0.4058 N 0 0 0 0 0 0 1.6776 -2.3334 0.7962 C 0 0 0 0 0 0 0.5273 -2.4950 1.2076 O 0 0 0 0 0 0 2.6533 -3.5339 0.6715 C 0 0 0 0 0 0 3.7455 -3.4091 0.1099 O 0 0 0 0 0 0 2.2050 -4.6758 1.2053 N 0 0 0 0 0 0 2.9630 -5.8483 1.1559 N 0 0 0 0 0 0 5.4280 -1.2652 -2.2433 N 0 0 0 0 0 0 4.3681 -2.1045 -2.6162 N 0 0 0 0 0 0 7.4851 -1.2867 -0.4719 H 0 0 0 0 0 0 8.0601 0.1526 0.3540 H 0 0 0 0 0 0 6.4753 -0.5070 0.7433 H 0 0 0 0 0 0 7.2479 0.7314 -1.9662 H 0 0 0 0 0 0 6.3609 1.5640 -0.7216 H 0 0 0 0 0 0 4.1371 1.7062 -1.1792 H 0 0 0 0 0 0 -0.3589 3.3199 -0.1056 H 0 0 0 0 0 0 -0.1948 -0.0965 4.4456 H 0 0 0 0 0 0 0.0506 1.5390 3.8387 H 0 0 0 0 0 0 -1.2592 0.5286 3.1892 H 0 0 0 0 0 0 3.1033 -1.2308 -0.0372 H 0 0 0 0 0 0 1.2788 -4.6801 1.6168 H 0 0 0 0 0 0 3.6227 -5.7648 0.3814 H 0 0 0 0 0 0 3.5100 -5.9301 2.0113 H 0 0 0 0 0 0 6.3536 -1.6748 -2.2101 H 0 0 0 0 0 0 4.1373 -2.7241 -1.8363 H 0 0 0 0 0 0 3.5526 -1.5344 -2.8384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 28 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 14 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 10 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02275272 > -94.7768 > 7.85585e-05 > 1 > ZINC02275272-545 $$$$ ZINC02279346 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -6.9028 -2.0812 0.7729 C 0 0 0 0 0 0 -6.2751 -0.9275 -0.0133 C 0 0 0 0 0 0 -4.8633 -1.0761 -0.0067 O 0 0 0 0 0 0 -4.0964 -0.1869 -0.6641 C 0 0 0 0 0 0 -4.5699 0.7783 -1.2661 O 0 0 0 0 0 0 -2.6216 -0.4324 -0.5497 C 0 0 0 0 0 0 -1.7917 0.5955 -0.8742 C 0 0 0 0 0 0 -0.4000 0.5972 -0.8714 N 0 0 0 0 0 0 0.3733 1.5204 -0.1442 C 0 0 0 0 0 0 1.6349 1.2769 0.4768 C 0 0 0 0 0 0 2.0614 2.3804 1.0378 N 0 0 0 0 0 0 1.0527 3.3274 0.7988 O 0 0 0 0 0 0 0.0054 2.7584 0.0584 N 0 0 0 0 0 0 2.3534 -0.0032 0.4639 C 0 0 0 0 0 0 2.3760 -2.0071 0.6602 H 0 0 0 0 0 0 3.7054 0.0275 0.4095 N 0 0 0 0 0 0 4.3365 -1.2215 0.4776 O 0 0 0 0 0 0 -2.0648 -1.7554 -0.0962 C 0 0 0 0 0 0 -0.8889 -1.8729 0.2872 O 0 0 0 0 0 0 -2.8806 -3.0459 -0.1632 C 0 0 0 0 0 0 -6.6518 -3.0441 0.3276 H 0 0 0 0 0 0 -6.5584 -2.0863 1.8072 H 0 0 0 0 0 0 -7.9895 -1.9935 0.7849 H 0 0 0 0 0 0 -6.5501 0.0285 0.4350 H 0 0 0 0 0 0 -6.6451 -0.9271 -1.0399 H 0 0 0 0 0 0 -2.1991 1.5528 -1.1797 H 0 0 0 0 0 0 -0.0004 -0.3222 -0.9882 H 0 0 0 0 0 0 4.3216 0.8067 0.6352 H 0 0 0 0 0 0 4.8077 -1.3047 -0.3452 H 0 0 0 0 0 0 -3.5063 -3.0646 -1.0557 H 0 0 0 0 0 0 -2.2218 -3.9135 -0.1952 H 0 0 0 0 0 0 -3.5201 -3.1384 0.7149 H 0 0 0 0 0 0 1.7561 -1.2125 0.5462 N 0 3 0 0 0 0 0.7440 -1.3676 0.6434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 16 1 0 0 0 14 33 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC02279346 > 65.5134 > 9.75943e-05 > 1 > ZINC02279346-546 $$$$ ZINC02294696 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.7298 -8.0126 0.7915 C 0 0 0 0 0 0 0.9926 -6.6362 0.1592 C 0 0 0 0 0 0 -1.3043 -5.9804 -0.5318 C 0 0 0 0 0 0 -2.5429 -5.1698 -0.1015 C 0 0 0 0 0 0 -2.2440 -3.6872 0.0791 C 0 0 0 0 0 0 -0.8458 -3.2540 0.2798 C 0 0 0 0 0 0 -0.5787 -1.9281 0.4685 C 0 0 0 0 0 0 -1.6088 -0.9910 0.4716 N 0 0 0 0 0 0 -1.3582 -0.0260 0.6588 H 0 0 0 0 0 0 -2.9290 -1.3547 0.2749 C 0 0 0 0 0 0 -3.9629 -0.5962 0.2490 N 0 0 0 0 0 0 -5.0281 -1.4425 0.0423 N 0 0 0 0 0 0 -5.9689 -1.0685 -0.0111 H 0 0 0 0 0 0 -4.6216 -2.7287 -0.0513 C 0 0 0 0 0 0 -6.4489 -3.6534 -0.3196 H 0 0 0 0 0 0 -3.2180 -2.7374 0.0842 C 0 0 0 0 0 0 0.7200 -1.4938 0.6454 N 0 0 0 0 0 0 1.3712 -0.5325 -0.2245 C 0 0 0 0 0 0 2.8496 -0.9269 -0.3537 C 0 0 0 0 0 0 2.9442 -2.3430 -0.4846 O 0 0 0 0 0 0 0.2990 -4.2745 0.2189 C 0 0 0 0 0 0 1.6146 -8.6453 0.6994 H 0 0 0 0 0 0 0.5057 -7.9360 1.8564 H 0 0 0 0 0 0 -0.0867 -8.5511 0.3102 H 0 0 0 0 0 0 1.2299 -6.7418 -0.9016 H 0 0 0 0 0 0 1.8894 -6.2261 0.6287 H 0 0 0 0 0 0 -1.0426 -5.7533 -1.5679 H 0 0 0 0 0 0 -1.5541 -7.0417 -0.5060 H 0 0 0 0 0 0 -3.3147 -5.3050 -0.8593 H 0 0 0 0 0 0 -2.9386 -5.5616 0.8376 H 0 0 0 0 0 0 1.4420 -2.2015 0.7689 H 0 0 0 0 0 0 0.8954 -0.5478 -1.2067 H 0 0 0 0 0 0 1.2729 0.4803 0.1699 H 0 0 0 0 0 0 3.3062 -0.4284 -1.2113 H 0 0 0 0 0 0 3.4075 -0.6137 0.5313 H 0 0 0 0 0 0 3.8484 -2.5408 -0.7056 H 0 0 0 0 0 0 0.8231 -4.1330 -0.7289 H 0 0 0 0 0 0 1.0168 -4.0670 1.0147 H 0 0 0 0 0 0 -0.1412 -5.6889 0.3458 N 0 3 2 0 0 0 -0.4416 -5.8047 1.3044 H 0 0 0 0 0 0 -5.4469 -3.7791 -0.2312 N 0 3 0 0 0 0 -5.0949 -4.7234 -0.2704 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 25 1 0 0 0 2 26 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 16 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 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 41 2 0 0 0 15 41 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 M CHG 2 39 1 41 1 M END > ZINC02294696 > 39_R_21_3_2_40 > 160.646 > 0.000109569 > 1 > 39_R_21_3_2_40 > 39_R_21_3_2_40 > ZINC02294696-547 $$$$ ZINC02295291 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0833 -4.1896 -1.4588 C 0 0 0 0 0 0 0.4645 -2.8482 -0.9606 C 0 0 0 0 0 0 -0.1894 -1.6559 -1.6860 C 0 0 0 0 0 0 0.3210 -0.2370 -1.3044 C 0 0 2 0 0 0 -0.2984 0.4413 -1.8943 H 0 0 0 0 0 0 1.8072 0.0197 -1.7657 C 0 0 2 0 0 0 2.4048 -0.7787 -1.3245 H 0 0 0 0 0 0 2.4272 1.3569 -1.2183 C 0 0 0 0 0 0 1.9644 1.6036 0.2422 C 0 0 1 0 0 0 0.4240 1.6473 0.3162 C 0 0 0 0 0 0 0.0734 0.1566 0.1962 C 0 0 2 0 0 0 1.1153 -0.4130 1.0485 N 0 0 0 0 0 0 2.2038 0.3587 1.0866 C 0 0 0 0 0 0 3.2428 0.0718 1.6532 O 0 0 0 0 0 0 -1.5074 0.2025 1.5455 H 0 0 0 0 0 0 -1.9650 0.4462 -0.0105 H 0 0 0 0 0 0 2.5664 2.8219 0.8002 C 0 0 0 0 0 0 3.0193 3.7875 1.2344 N 0 0 0 0 0 0 3.8965 1.2934 -1.2739 C 0 0 0 0 0 0 5.0474 1.2301 -1.3112 N 0 0 0 0 0 0 1.9778 2.5149 -2.0029 C 0 0 0 0 0 0 1.5875 3.4211 -2.6021 N 0 0 0 0 0 0 2.0162 -0.1655 -3.2683 C 0 0 0 0 0 0 1.1882 0.4787 -4.2184 C 0 0 0 0 0 0 1.4041 0.2884 -5.5964 C 0 0 0 0 0 0 2.4461 -0.5460 -6.0394 C 0 0 0 0 0 0 3.2762 -1.1876 -5.1028 C 0 0 0 0 0 0 3.0636 -0.9980 -3.7246 C 0 0 0 0 0 0 0.1027 -4.3226 -2.5260 H 0 0 0 0 0 0 0.3960 -5.0236 -0.9434 H 0 0 0 0 0 0 -1.1579 -4.2780 -1.2959 H 0 0 0 0 0 0 1.5441 -2.8478 -1.1183 H 0 0 0 0 0 0 0.3042 -2.7973 0.1150 H 0 0 0 0 0 0 -1.2704 -1.7130 -1.5565 H 0 0 0 0 0 0 -0.0492 -1.8009 -2.7596 H 0 0 0 0 0 0 -0.0364 2.2735 -0.4504 H 0 0 0 0 0 0 0.1147 2.0624 1.2799 H 0 0 0 0 0 0 1.1180 -1.3354 1.4703 H 0 0 0 0 0 0 0.3883 1.1409 -3.9222 H 0 0 0 0 0 0 0.7771 0.7906 -6.3201 H 0 0 0 0 0 0 2.6158 -0.6864 -7.0981 H 0 0 0 0 0 0 4.0835 -1.8205 -5.4452 H 0 0 0 0 0 0 3.7265 -1.4979 -3.0313 H 0 0 0 0 0 0 -1.3387 -0.0778 0.5878 N 0 3 0 0 0 0 -1.5712 -1.0583 0.4923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 21 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 15 44 1 0 0 0 16 44 1 0 0 0 17 18 3 0 0 0 19 20 3 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02295291 > 4_R_11_6_3_5 > 6_S_8_23_4_7 > 9_R_13_17_8_10 > 11_S_12_44_4_10 > 20.8286 > 0.000147493 > 1 > 4_R_11_6_3_5 > 6_S_8_23_4_7 > 9_R_13_17_8_10 > 11_S_12_44_4_10 > 4_R_11_6_3_5 > 6_S_8_23_4_7 > 9_R_13_17_8_10 > 11_S_12_44_4_10 > ZINC02295291-548 $$$$ ZINC02296080 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.9552 7.2652 3.0042 C 0 0 0 0 0 0 6.0889 6.0658 3.7524 O 0 0 0 0 0 0 5.4575 4.9334 3.2801 C 0 0 0 0 0 0 4.6991 4.8729 2.0844 C 0 0 0 0 0 0 4.0841 3.6663 1.6810 C 0 0 0 0 0 0 4.2357 2.5099 2.4788 C 0 0 0 0 0 0 4.9885 2.5620 3.6658 C 0 0 0 0 0 0 5.5920 3.7686 4.0589 C 0 0 0 0 0 0 6.3214 3.8329 5.2054 O 0 0 0 0 0 0 3.2715 3.6271 0.3898 C 0 0 1 0 0 0 3.1034 4.6584 0.0759 H 0 0 0 0 0 0 4.0409 2.9184 -0.7546 C 0 0 0 0 0 0 3.7781 1.4082 -0.8297 C 0 0 0 0 0 0 4.6191 0.6495 -1.2961 O 0 0 0 0 0 0 2.5829 0.9588 -0.4185 N 0 0 0 0 0 0 1.6105 1.7641 0.1871 C 0 0 0 0 0 0 1.8880 3.0230 0.5906 C 0 0 0 0 0 0 0.8899 3.8649 1.1713 C 0 0 0 0 0 0 0.0829 4.5688 1.6103 N 0 0 0 0 0 0 0.0211 0.9975 0.3993 S 0 0 0 0 0 0 0.0413 -0.5132 -0.6260 C 0 0 0 0 0 0 -1.2933 -1.2612 -0.6930 C 0 0 0 0 0 0 -1.3802 -2.3084 -1.3192 O 0 0 0 0 0 0 -2.3503 -0.7571 -0.0644 N 0 0 0 0 0 0 6.4965 8.0662 3.5078 H 0 0 0 0 0 0 6.3782 7.1604 2.0041 H 0 0 0 0 0 0 4.9113 7.5722 2.9256 H 0 0 0 0 0 0 4.5794 5.7471 1.4638 H 0 0 0 0 0 0 3.7834 1.5726 2.1906 H 0 0 0 0 0 0 5.1062 1.6781 4.2757 H 0 0 0 0 0 0 6.6462 4.7182 5.3004 H 0 0 0 0 0 0 3.7124 3.3257 -1.7111 H 0 0 0 0 0 0 5.1121 3.1151 -0.6925 H 0 0 0 0 0 0 2.4069 -0.0280 -0.5244 H 0 0 0 0 0 0 0.3298 -0.2514 -1.6447 H 0 0 0 0 0 0 0.7935 -1.2023 -0.2414 H 0 0 0 0 0 0 -2.2674 0.1059 0.4515 H 0 0 0 0 0 0 -3.2216 -1.2608 -0.1174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02296080 > 10_R_17_5_12_11 > -14.6685 > 8.59877e-05 > 1 > 10_R_17_5_12_11 > 10_R_17_5_12_11 > ZINC02296080-549 $$$$ ZINC02301253 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 6.2204 2.0172 1.9773 C 0 0 0 0 0 0 5.0202 2.3459 1.0822 C 0 0 0 0 0 0 4.3613 1.0850 0.4915 C 0 0 0 0 0 0 3.1919 1.3708 -0.4853 C 0 0 1 0 0 0 3.5428 2.0976 -1.2181 H 0 0 0 0 0 0 2.7696 0.0820 -1.2454 C 0 0 0 0 0 0 1.8330 0.2878 -2.4649 C 0 0 0 0 0 0 0.3842 -0.1370 -2.2059 C 0 0 0 0 0 0 -0.0274 -1.1995 -2.6768 O 0 0 0 0 0 0 -0.3571 0.7212 -1.4915 N 0 0 0 0 0 0 -1.6670 0.5781 -0.9753 C 0 0 0 0 0 0 -1.9939 1.3692 0.1465 C 0 0 0 0 0 0 -3.2746 1.2887 0.7268 C 0 0 0 0 0 0 -4.2333 0.4184 0.1748 C 0 0 0 0 0 0 -3.9239 -0.3685 -0.9508 C 0 0 0 0 0 0 -2.6427 -0.2841 -1.5323 C 0 0 0 0 0 0 -5.8413 0.2622 0.9499 S 0 0 0 0 0 0 -6.6189 1.4884 0.7294 O 0 0 0 0 0 0 -6.4026 -1.0564 0.6259 O 0 0 0 0 0 0 -5.4680 0.2153 2.6082 N 0 0 0 0 0 0 1.9799 2.0008 0.2267 C 0 0 0 0 0 0 1.7851 1.7436 1.4319 O 0 0 0 0 0 0 6.9952 1.4897 1.4212 H 0 0 0 0 0 0 6.6592 2.9274 2.3858 H 0 0 0 0 0 0 5.9175 1.3885 2.8151 H 0 0 0 0 0 0 5.3371 3.0062 0.2747 H 0 0 0 0 0 0 4.2846 2.9043 1.6638 H 0 0 0 0 0 0 4.0089 0.4440 1.3015 H 0 0 0 0 0 0 5.1255 0.5115 -0.0316 H 0 0 0 0 0 0 2.3210 -0.6161 -0.5355 H 0 0 0 0 0 0 3.6685 -0.4171 -1.6043 H 0 0 0 0 0 0 2.2002 -0.3056 -3.3021 H 0 0 0 0 0 0 1.8534 1.3243 -2.8039 H 0 0 0 0 0 0 0.1834 1.5206 -1.1124 H 0 0 0 0 0 0 -1.2464 2.0282 0.5739 H 0 0 0 0 0 0 -3.5187 1.8842 1.5937 H 0 0 0 0 0 0 -4.6673 -1.0361 -1.3598 H 0 0 0 0 0 0 -2.4209 -0.8872 -2.3997 H 0 0 0 0 0 0 -4.9761 -0.6532 2.8057 H 0 0 0 0 0 0 -6.3362 0.2737 3.1327 H 0 0 0 0 0 0 1.1926 2.6543 -0.4936 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 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 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 M CHG 1 41 -1 M END > ZINC02301253 > 4_S_21_6_3_5 > -48.5286 > 0.000104817 > 1 > 4_S_21_6_3_5 > 4_S_21_6_3_5 > ZINC02301253-550 $$$$ ZINC02301254 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -2.2139 0.0685 -1.1249 C 0 0 0 0 0 0 -1.9661 0.9271 0.1206 C 0 0 0 0 0 0 -0.4952 0.8943 0.5771 C 0 0 0 0 0 0 -0.1789 1.8113 1.7866 C 0 0 2 0 0 0 -0.5756 2.8017 1.5631 H 0 0 0 0 0 0 1.3553 1.9417 2.0042 C 0 0 0 0 0 0 1.8131 3.0766 2.9580 C 0 0 0 0 0 0 2.3038 2.5765 4.3202 C 0 0 0 0 0 0 3.5108 2.5875 4.5718 O 0 0 0 0 0 0 1.3507 2.1823 5.1753 N 0 0 0 0 0 0 1.4745 1.5700 6.4439 C 0 0 0 0 0 0 0.4143 0.7340 6.8533 C 0 0 0 0 0 0 0.4463 0.1112 8.1163 C 0 0 0 0 0 0 1.5408 0.3346 8.9733 C 0 0 0 0 0 0 2.5994 1.1759 8.5805 C 0 0 0 0 0 0 2.5684 1.7939 7.3141 C 0 0 0 0 0 0 1.5537 -0.3975 10.6094 S 0 0 0 0 0 0 1.7813 -1.8445 10.5079 O 0 0 0 0 0 0 2.3760 0.4369 11.4965 O 0 0 0 0 0 0 -0.0495 -0.1940 11.1385 N 0 0 0 0 0 0 -0.8701 1.3316 3.0772 C 0 0 0 0 0 0 -1.1309 0.1191 3.2105 O 0 0 0 0 0 0 -1.6159 0.4137 -1.9681 H 0 0 0 0 0 0 -1.9583 -0.9741 -0.9330 H 0 0 0 0 0 0 -3.2630 0.1054 -1.4180 H 0 0 0 0 0 0 -2.6079 0.5741 0.9297 H 0 0 0 0 0 0 -2.2647 1.9561 -0.0802 H 0 0 0 0 0 0 -0.2099 -0.1318 0.8155 H 0 0 0 0 0 0 0.1312 1.1902 -0.2635 H 0 0 0 0 0 0 1.7473 0.9799 2.3417 H 0 0 0 0 0 0 1.8276 2.1165 1.0387 H 0 0 0 0 0 0 2.6359 3.6221 2.4961 H 0 0 0 0 0 0 1.0176 3.8078 3.1062 H 0 0 0 0 0 0 0.3974 2.1767 4.7672 H 0 0 0 0 0 0 -0.4246 0.5670 6.1866 H 0 0 0 0 0 0 -0.3635 -0.5314 8.4275 H 0 0 0 0 0 0 3.4257 1.3487 9.2535 H 0 0 0 0 0 0 3.3796 2.4454 7.0254 H 0 0 0 0 0 0 -0.2101 0.7953 11.3117 H 0 0 0 0 0 0 -0.1769 -0.7425 11.9844 H 0 0 0 0 0 0 -1.0297 2.1905 3.9728 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 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 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 M CHG 1 41 -1 M END > ZINC02301254 > 4_R_21_6_3_5 > -48.0737 > 5.65365e-05 > 1 > 4_R_21_6_3_5 > 4_R_21_6_3_5 > ZINC02301254-551 $$$$ ZINC02303172 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 1.7512 5.6895 -4.2808 C 0 0 0 0 0 0 1.4404 4.9700 -3.0965 O 0 0 0 0 0 0 0.2122 4.3437 -3.0151 C 0 0 0 0 0 0 -0.7439 4.3561 -4.0622 C 0 0 0 0 0 0 -1.9956 3.7164 -3.9224 C 0 0 0 0 0 0 -2.2923 3.0552 -2.7157 C 0 0 0 0 0 0 -1.3516 3.0320 -1.6701 C 0 0 0 0 0 0 -0.0973 3.6690 -1.8112 C 0 0 0 0 0 0 0.8035 3.6646 -0.7738 O 0 0 0 0 0 0 1.8906 2.7730 -0.9690 C 0 0 0 0 0 0 -1.7934 2.2165 -0.1319 S 0 0 0 0 0 0 -0.7619 1.2238 0.2040 O 0 0 0 0 0 0 -3.2126 1.8311 -0.1699 O 0 0 0 0 0 0 -1.6630 3.4757 1.0177 N 0 0 2 0 0 0 -2.6563 4.5415 0.9715 C 0 0 0 0 0 0 -2.1404 5.7159 1.8016 C 0 0 0 0 0 0 -0.8964 6.1168 1.2583 O 0 0 0 0 0 0 -3.0143 3.7471 -4.9849 C 0 0 0 0 0 0 -2.9618 4.4534 -6.1293 C 0 0 0 0 0 0 -4.0613 4.4370 -7.2149 C 0 0 0 0 0 0 -5.2199 4.1824 -6.8215 O 0 0 0 0 0 0 2.7402 6.1360 -4.1809 H 0 0 0 0 0 0 1.7729 5.0335 -5.1522 H 0 0 0 0 0 0 1.0407 6.4991 -4.4545 H 0 0 0 0 0 0 -0.5317 4.8594 -4.9906 H 0 0 0 0 0 0 -3.2491 2.5713 -2.5833 H 0 0 0 0 0 0 2.5709 3.1291 -1.7426 H 0 0 0 0 0 0 2.4572 2.6852 -0.0424 H 0 0 0 0 0 0 1.5451 1.7749 -1.2430 H 0 0 0 0 0 0 -0.7245 3.8807 0.9605 H 0 0 0 0 0 0 -2.8226 4.8504 -0.0619 H 0 0 0 0 0 0 -3.6072 4.1674 1.3538 H 0 0 0 0 0 0 -2.8465 6.5469 1.7641 H 0 0 0 0 0 0 -2.0194 5.4321 2.8483 H 0 0 0 0 0 0 -0.5847 6.8765 1.7263 H 0 0 0 0 0 0 -3.8954 3.1371 -4.8342 H 0 0 0 0 0 0 -2.1226 5.0874 -6.3536 H 0 0 0 0 0 0 -3.6659 4.6593 -8.3780 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 26 1 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 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 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 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC02303172 > -22.8454 > 7.72551e-05 > 1 > 14_S_11_15_30 > 14_S_11_15_30 > ZINC02303172-552 $$$$ ZINC02314876 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -0.8325 0.6088 -0.4590 C 0 0 0 0 0 0 -0.9882 1.1015 1.0002 C 0 0 1 0 0 0 0.3819 1.5649 1.5497 C 0 0 0 0 0 0 0.0907 2.9903 2.6448 S 0 0 0 0 0 0 0.3267 2.5851 4.0365 O 0 0 0 0 0 0 0.7614 4.1574 2.0587 O 0 0 0 0 0 0 -1.6792 3.1177 2.3579 C 0 0 0 0 0 0 -1.9467 2.3356 1.0708 C 0 0 2 0 0 0 -1.7425 3.0034 0.2350 H 0 0 0 0 0 0 -3.7503 2.0284 0.9831 S 0 0 0 0 0 0 -3.9600 1.4157 -0.3327 O 0 0 0 0 0 0 -3.9667 1.0944 2.1028 O 0 0 0 0 0 0 -1.5211 0.0586 1.8849 N 0 0 0 0 0 0 -1.3421 -1.2654 1.9321 C 0 0 0 0 0 0 -0.5075 -1.8882 1.2835 O 0 0 0 0 0 0 -2.3514 -2.0291 2.7855 C 0 0 0 0 0 0 -3.1513 -3.1021 1.9945 C 0 0 0 0 0 0 -4.3053 -2.6538 1.1345 N 0 3 0 0 0 0 -5.3319 -1.9515 1.9561 C 0 0 0 0 0 0 -3.8581 -1.7752 0.0227 C 0 0 0 0 0 0 -4.9057 -3.8991 0.5470 C 0 0 0 0 0 0 -6.1159 -3.6806 -0.3560 C 0 0 0 0 0 0 -6.1483 -3.9649 -1.6680 C 0 0 0 0 0 0 -0.0703 -0.1648 -0.5516 H 0 0 0 0 0 0 -0.5339 1.4232 -1.1196 H 0 0 0 0 0 0 -1.7622 0.2057 -0.8575 H 0 0 0 0 0 0 0.9249 0.7991 2.1010 H 0 0 0 0 0 0 1.0353 1.9302 0.7592 H 0 0 0 0 0 0 -2.2051 2.6697 3.1999 H 0 0 0 0 0 0 -1.9942 4.1579 2.2865 H 0 0 0 0 0 0 -2.3459 0.3912 2.3907 H 0 0 0 0 0 0 -1.7587 -2.5391 3.5459 H 0 0 0 0 0 0 -2.9904 -1.3457 3.3437 H 0 0 0 0 0 0 -2.4512 -3.6732 1.3809 H 0 0 0 0 0 0 -3.5295 -3.8148 2.7286 H 0 0 0 0 0 0 -4.9337 -1.0837 2.4723 H 0 0 0 0 0 0 -6.1507 -1.5711 1.3450 H 0 0 0 0 0 0 -5.7553 -2.6100 2.7150 H 0 0 0 0 0 0 -3.0631 -2.2337 -0.5664 H 0 0 0 0 0 0 -4.6682 -1.5057 -0.6555 H 0 0 0 0 0 0 -3.4884 -0.8353 0.4063 H 0 0 0 0 0 0 -4.1441 -4.4342 -0.0241 H 0 0 0 0 0 0 -5.2171 -4.5771 1.3435 H 0 0 0 0 0 0 -7.0071 -3.2739 0.1026 H 0 0 0 0 0 0 -5.2947 -4.3769 -2.1885 H 0 0 0 0 0 0 -7.0418 -3.7871 -2.2517 H 0 0 0 0 0 0 -4.3242 3.3599 1.1846 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 13 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 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 47 1 0 0 0 13 14 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 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M CHG 2 18 1 47 -1 M END > ZINC02314876 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > -144.118 > 7.99747e-05 > 1 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > ZINC02314876-553 $$$$ ZINC02324630 3D Structure written by MMmdl. 42 41 0 0 1 0 999 V2000 -1.6595 3.0041 0.1146 C 0 0 0 0 0 0 -1.6715 1.4572 -0.0087 C 0 0 0 0 0 0 -2.5140 1.1304 -1.2702 C 0 0 0 0 0 0 -2.3375 0.9214 1.2768 C 0 0 0 0 0 0 -1.6494 0.4605 2.3420 C 0 0 0 0 0 0 -3.7267 0.9678 1.2674 N 0 0 0 0 0 0 -4.1804 1.4864 2.5164 O 0 0 0 0 0 0 -4.9640 2.5599 2.3453 C 0 0 0 0 0 0 -5.2517 3.0471 1.2501 O 0 0 0 0 0 0 -5.3729 3.0111 3.5788 N 0 0 0 0 0 0 -6.2385 4.1688 3.7450 C 0 0 0 0 0 0 -0.3099 0.8727 -0.2017 N 0 0 0 0 0 0 0.0218 -0.4426 -0.3402 C 0 0 0 0 0 0 -0.8051 -1.3423 -0.4641 O 0 0 0 0 0 0 1.3343 -0.7146 -0.2833 N 0 0 0 0 0 0 1.8954 -2.0536 -0.3979 C 0 0 0 0 0 0 0.7456 1.8074 -0.0143 O 0 0 0 0 0 0 1.2514 2.3096 -1.1685 C 0 0 0 0 0 0 0.9072 1.9920 -2.3045 O 0 0 0 0 0 0 2.2307 3.2215 -0.8449 N 0 0 0 0 0 0 2.9846 3.9509 -1.8537 C 0 0 0 0 0 0 -1.2629 3.4848 -0.7798 H 0 0 0 0 0 0 -2.6651 3.4018 0.2538 H 0 0 0 0 0 0 -1.0727 3.3385 0.9709 H 0 0 0 0 0 0 -2.7546 0.0688 -1.3385 H 0 0 0 0 0 0 -3.4579 1.6753 -1.2964 H 0 0 0 0 0 0 -1.9742 1.3979 -2.1800 H 0 0 0 0 0 0 -2.1594 0.0892 3.2188 H 0 0 0 0 0 0 -0.5709 0.4409 2.3653 H 0 0 0 0 0 0 -4.1606 1.5508 0.5547 H 0 0 0 0 0 0 -5.0456 2.4883 4.3767 H 0 0 0 0 0 0 -5.7727 5.0619 3.3255 H 0 0 0 0 0 0 -7.1926 4.0121 3.2393 H 0 0 0 0 0 0 -6.4359 4.3486 4.8017 H 0 0 0 0 0 0 1.9626 0.0629 -0.1710 H 0 0 0 0 0 0 2.9821 -2.0208 -0.3245 H 0 0 0 0 0 0 1.5143 -2.6996 0.3946 H 0 0 0 0 0 0 1.6282 -2.4995 -1.3574 H 0 0 0 0 0 0 2.3849 3.3926 0.1368 H 0 0 0 0 0 0 3.5258 3.2623 -2.5046 H 0 0 0 0 0 0 2.3170 4.5512 -2.4740 H 0 0 0 0 0 0 3.7071 4.6178 -1.3831 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 12 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC02324630 > -63.3242 > 8.73128e-05 > 1 > ZINC02324630-554 $$$$ ZINC02326660 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 7.0020 -5.5914 -0.0948 C 0 0 0 0 0 0 5.4775 -5.4272 -0.0794 C 0 0 0 0 0 0 5.0426 -3.9549 -0.0676 C 0 0 0 0 0 0 3.5153 -3.7970 -0.0521 C 0 0 0 0 0 0 3.1401 -2.3898 -0.0412 N 0 0 0 0 0 0 1.8713 -1.9621 -0.0264 C 0 0 0 0 0 0 0.9189 -2.7387 -0.0209 O 0 0 0 0 0 0 1.6615 -0.4487 -0.0165 C 0 0 0 0 0 0 -0.0795 0.0708 0.0006 S 0 0 0 0 0 0 0.1267 1.8670 0.0090 C 0 0 0 0 0 0 -1.1179 2.4976 0.0228 N 0 0 0 0 0 0 -1.9527 1.9355 0.0267 H 0 0 0 0 0 0 -1.2843 3.8352 0.0317 C 0 0 0 0 0 0 -2.4085 4.3302 0.0439 O 0 0 0 0 0 0 -0.0394 4.6043 0.0256 C 0 0 0 0 0 0 1.1457 3.9526 0.0121 C 0 0 0 0 0 0 1.2248 2.5608 0.0037 N 0 0 0 0 0 0 2.3851 4.5538 0.0052 N 0 0 0 0 0 0 7.2789 -6.6462 -0.1029 H 0 0 0 0 0 0 7.4417 -5.1279 -0.9785 H 0 0 0 0 0 0 7.4586 -5.1371 0.7852 H 0 0 0 0 0 0 5.0703 -5.9371 0.7950 H 0 0 0 0 0 0 5.0536 -5.9281 -0.9510 H 0 0 0 0 0 0 5.4536 -3.4519 -0.9442 H 0 0 0 0 0 0 5.4704 -3.4609 0.8062 H 0 0 0 0 0 0 3.0924 -4.2891 0.8261 H 0 0 0 0 0 0 3.0756 -4.2800 -0.9272 H 0 0 0 0 0 0 3.8795 -1.7049 -0.0450 H 0 0 0 0 0 0 2.1412 -0.0200 -0.8967 H 0 0 0 0 0 0 2.1556 -0.0297 0.8604 H 0 0 0 0 0 0 -0.0887 5.6830 0.0321 H 0 0 0 0 0 0 3.2329 4.0061 -0.0048 H 0 0 0 0 0 0 2.5045 5.5569 0.0099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02326660 > -36.9635 > 0.000166921 > 1 > ZINC02326660-555 $$$$ ZINC02326660 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 6.5507 -5.5200 0.5560 C 0 0 0 0 0 0 5.3119 -5.2730 -0.3131 C 0 0 0 0 0 0 4.6581 -3.9122 -0.0336 C 0 0 0 0 0 0 3.4159 -3.6667 -0.9049 C 0 0 0 0 0 0 2.8348 -2.3568 -0.6405 N 0 0 0 0 0 0 1.9458 -2.0818 0.3232 C 0 0 0 0 0 0 1.5258 -2.9374 1.0977 O 0 0 0 0 0 0 1.4536 -0.6422 0.4421 C 0 0 0 0 0 0 2.1826 0.5104 -0.7708 S 0 0 0 0 0 0 1.4060 2.0433 -0.3129 C 0 0 0 0 0 0 0.5272 2.0175 0.6799 N 0 0 0 0 0 0 -1.3088 4.0434 2.1908 H 0 0 0 0 0 0 -0.0427 3.1830 1.0030 C 0 0 0 0 0 0 -0.9490 3.1905 2.0182 O 0 0 0 0 0 0 0.2719 4.3703 0.3276 C 0 0 0 0 0 0 1.2141 4.2564 -0.6991 C 0 0 0 0 0 0 1.7838 3.0978 -1.0239 N 0 0 0 0 0 0 1.5948 5.3149 -1.4139 N 0 0 0 0 0 0 6.9914 -6.4933 0.3381 H 0 0 0 0 0 0 7.3153 -4.7628 0.3800 H 0 0 0 0 0 0 6.2983 -5.5011 1.6168 H 0 0 0 0 0 0 4.5862 -6.0686 -0.1379 H 0 0 0 0 0 0 5.5919 -5.3373 -1.3653 H 0 0 0 0 0 0 5.3859 -3.1171 -0.2011 H 0 0 0 0 0 0 4.3771 -3.8572 1.0196 H 0 0 0 0 0 0 2.6719 -4.4481 -0.7356 H 0 0 0 0 0 0 3.6824 -3.7162 -1.9610 H 0 0 0 0 0 0 3.1108 -1.5793 -1.2249 H 0 0 0 0 0 0 1.6733 -0.2877 1.4495 H 0 0 0 0 0 0 0.3689 -0.6401 0.3317 H 0 0 0 0 0 0 -0.1805 5.3167 0.5783 H 0 0 0 0 0 0 2.2776 5.1913 -2.1465 H 0 0 0 0 0 0 1.2354 6.2429 -1.2622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02326660 > -164.385 > 7.46691e-05 > 1 > ZINC02326660-556 $$$$ ZINC02326660 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 6.5507 -5.5200 0.5560 C 0 0 0 0 0 0 5.3119 -5.2730 -0.3131 C 0 0 0 0 0 0 4.6581 -3.9122 -0.0336 C 0 0 0 0 0 0 3.4159 -3.6667 -0.9049 C 0 0 0 0 0 0 2.8348 -2.3568 -0.6405 N 0 0 0 0 0 0 1.9458 -2.0818 0.3232 C 0 0 0 0 0 0 1.5258 -2.9374 1.0977 O 0 0 0 0 0 0 1.4536 -0.6422 0.4421 C 0 0 0 0 0 0 2.1826 0.5104 -0.7708 S 0 0 0 0 0 0 1.4060 2.0433 -0.3129 C 0 0 0 0 0 0 0.5272 2.0175 0.6799 N 0 0 0 0 0 0 -1.3088 4.0434 2.1908 H 0 0 0 0 0 0 -0.0427 3.1830 1.0030 C 0 0 0 0 0 0 -0.9490 3.1905 2.0182 O 0 0 0 0 0 0 0.2719 4.3703 0.3276 C 0 0 0 0 0 0 1.2141 4.2564 -0.6991 C 0 0 0 0 0 0 1.7838 3.0978 -1.0239 N 0 0 0 0 0 0 1.5948 5.3149 -1.4139 N 0 0 0 0 0 0 6.9914 -6.4933 0.3381 H 0 0 0 0 0 0 7.3153 -4.7628 0.3800 H 0 0 0 0 0 0 6.2983 -5.5011 1.6168 H 0 0 0 0 0 0 4.5862 -6.0686 -0.1379 H 0 0 0 0 0 0 5.5919 -5.3373 -1.3653 H 0 0 0 0 0 0 5.3859 -3.1171 -0.2011 H 0 0 0 0 0 0 4.3771 -3.8572 1.0196 H 0 0 0 0 0 0 2.6719 -4.4481 -0.7356 H 0 0 0 0 0 0 3.6824 -3.7162 -1.9610 H 0 0 0 0 0 0 3.1108 -1.5793 -1.2249 H 0 0 0 0 0 0 1.6733 -0.2877 1.4495 H 0 0 0 0 0 0 0.3689 -0.6401 0.3317 H 0 0 0 0 0 0 -0.1805 5.3167 0.5783 H 0 0 0 0 0 0 2.2776 5.1913 -2.1465 H 0 0 0 0 0 0 1.2354 6.2429 -1.2622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02326660 > -164.385 > 7.46691e-05 > 1 > ZINC02326660-557 $$$$ ZINC02328411 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.7495 1.1873 -0.1738 C 0 0 0 0 0 0 -0.2274 1.5979 0.9530 C 0 0 1 0 0 0 -1.1484 1.0233 0.8358 H 0 0 0 0 0 0 0.4279 1.2315 2.2972 C 0 0 0 0 0 0 1.1270 2.0465 2.8992 O 0 0 0 0 0 0 0.2292 -0.0160 2.7358 N 0 0 0 0 0 0 0.8074 -0.5749 3.9476 C 0 0 0 0 0 0 0.6025 -2.0931 3.9583 C 0 0 0 0 0 0 1.1950 -2.7722 5.2052 C 0 0 0 0 0 0 1.0046 -4.2897 5.1877 C 0 0 0 0 0 0 0.4069 -4.8009 4.2149 O 0 0 0 0 0 0 -0.5492 3.0389 0.9127 N 0 0 0 0 0 0 -1.6530 3.5208 1.5307 C 0 0 0 0 0 0 -2.4950 2.8051 2.0769 O 0 0 0 0 0 0 -1.8246 5.0077 1.4896 C 0 0 0 0 0 0 -2.9366 5.6378 2.0906 C 0 0 0 0 0 0 -3.0691 7.0396 2.0337 C 0 0 0 0 0 0 -2.0917 7.8133 1.3772 C 0 0 0 0 0 0 -0.9815 7.1863 0.7776 C 0 0 0 0 0 0 -0.8487 5.7841 0.8343 C 0 0 0 0 0 0 0.2698 5.1692 0.2300 N 0 0 0 0 0 0 0.3926 3.9196 0.2833 N 0 0 0 0 0 0 0.9030 0.1075 -0.1794 H 0 0 0 0 0 0 1.7317 1.6480 -0.0542 H 0 0 0 0 0 0 0.3610 1.4643 -1.1537 H 0 0 0 0 0 0 -0.3550 -0.6353 2.1958 H 0 0 0 0 0 0 1.8724 -0.3398 3.9963 H 0 0 0 0 0 0 0.3360 -0.1186 4.8194 H 0 0 0 0 0 0 -0.4623 -2.3261 3.9044 H 0 0 0 0 0 0 1.0581 -2.5330 3.0694 H 0 0 0 0 0 0 2.2629 -2.5705 5.2798 H 0 0 0 0 0 0 0.7289 -2.3852 6.1105 H 0 0 0 0 0 0 -3.6847 5.0437 2.5972 H 0 0 0 0 0 0 -3.9195 7.5190 2.4968 H 0 0 0 0 0 0 -2.1919 8.8880 1.3359 H 0 0 0 0 0 0 -0.2310 7.7808 0.2771 H 0 0 0 0 0 0 1.4706 -4.9127 6.1636 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 37 -1 M END > ZINC02328411 > 2_S_12_4_1_3 > -20.9761 > 0.00012254 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC02328411-558 $$$$ ZINC02330059 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.1316 -0.7553 -0.0569 C 0 0 0 0 0 0 -0.0820 -0.0406 -0.1246 C 0 0 0 0 0 0 -0.0739 1.3684 -0.1355 C 0 0 0 0 0 0 1.1564 2.0531 -0.0780 C 0 0 0 0 0 0 2.3691 1.3502 -0.0102 C 0 0 0 0 0 0 2.3579 -0.0617 0.0002 C 0 0 0 0 0 0 3.6480 2.1392 0.0468 C 0 0 0 0 0 0 4.7233 1.5343 0.0903 O 0 0 0 0 0 0 3.5387 3.5004 0.0421 N 0 0 0 0 0 0 2.3493 4.1756 -0.0361 C 0 0 0 0 0 0 2.2632 5.4009 -0.0677 O 0 0 0 0 0 0 1.2127 3.4573 -0.0878 N 0 0 0 0 0 0 0.3529 3.9812 -0.1453 H 0 0 0 0 0 0 4.7868 4.2979 0.1166 C 0 0 0 0 0 0 5.3688 4.6144 -1.2814 C 0 0 0 0 0 0 6.6486 5.4565 -1.2368 C 0 0 0 0 0 0 7.1750 5.7428 -0.1635 O 0 0 0 0 0 0 7.1338 5.8423 -2.4215 N 0 0 0 0 0 0 8.3393 6.6457 -2.6205 C 0 0 0 0 0 0 8.5771 6.8799 -4.1260 C 0 0 0 0 0 0 9.8262 7.7132 -4.4211 C 0 0 0 0 0 0 10.5152 8.1198 -3.4613 O 0 0 0 0 0 0 1.1237 -1.8361 -0.0496 H 0 0 0 0 0 0 -1.0201 -0.5747 -0.1690 H 0 0 0 0 0 0 -1.0075 1.9098 -0.1883 H 0 0 0 0 0 0 3.2886 -0.6101 0.0509 H 0 0 0 0 0 0 4.6204 5.2311 0.6594 H 0 0 0 0 0 0 5.5420 3.7846 0.7160 H 0 0 0 0 0 0 5.5952 3.6877 -1.8097 H 0 0 0 0 0 0 4.6307 5.1534 -1.8764 H 0 0 0 0 0 0 6.6437 5.5673 -3.2561 H 0 0 0 0 0 0 8.2378 7.6013 -2.1027 H 0 0 0 0 0 0 9.1995 6.1397 -2.1782 H 0 0 0 0 0 0 8.6890 5.9298 -4.6470 H 0 0 0 0 0 0 7.7278 7.3971 -4.5707 H 0 0 0 0 0 0 10.0644 7.9266 -5.6287 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02330059 > -11.4122 > 0.000146956 > 1 > ZINC02330059-559 $$$$ ZINC02338377 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.3575 3.2600 5.2395 C 0 0 0 0 0 0 -2.8769 4.1151 4.2109 O 0 0 0 0 0 0 -2.0551 3.5040 3.2978 C 0 0 0 0 0 0 -0.7006 3.9121 3.3066 C 0 0 0 0 0 0 0.2078 3.4342 2.3397 C 0 0 0 0 0 0 -0.2282 2.4798 1.4057 C 0 0 0 0 0 0 -1.5397 1.9984 1.4540 C 0 0 0 0 0 0 -2.4973 2.5693 2.3122 C 0 0 0 0 0 0 -3.9362 2.2313 2.0123 C 0 0 0 0 0 0 -4.8113 2.2831 2.9002 O 0 0 0 0 0 0 0.7952 2.0412 -0.0020 S 0 0 0 0 0 0 1.4529 0.7564 0.2742 O 0 0 0 0 0 0 1.5874 3.2205 -0.3839 O 0 0 0 0 0 0 -0.3412 1.7671 -1.2692 N 0 0 2 0 0 0 -1.2490 2.8478 -1.6627 C 0 0 0 0 0 0 -2.5417 2.2268 -2.2178 C 0 0 0 0 0 0 -2.9558 1.1371 -1.4110 O 0 0 0 0 0 0 -3.2191 2.1980 5.0279 H 0 0 0 0 0 0 -2.8455 3.4843 6.1746 H 0 0 0 0 0 0 -4.4233 3.4334 5.3881 H 0 0 0 0 0 0 -0.3780 4.6484 4.0270 H 0 0 0 0 0 0 1.2169 3.8136 2.2854 H 0 0 0 0 0 0 -1.8527 1.2567 0.7417 H 0 0 0 0 0 0 -0.9140 0.9412 -1.0691 H 0 0 0 0 0 0 -1.4863 3.4756 -0.8038 H 0 0 0 0 0 0 -0.7627 3.4910 -2.3964 H 0 0 0 0 0 0 -3.3404 2.9679 -2.2758 H 0 0 0 0 0 0 -2.3709 1.8556 -3.2289 H 0 0 0 0 0 0 -3.4607 1.4612 -0.6388 H 0 0 0 0 0 0 -4.1978 1.8968 0.8282 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC02338377 > -20.6893 > 7.85504e-05 > 1 > 14_S_11_15_24 > 14_S_11_15_24 > ZINC02338377-560 $$$$ ZINC02341510 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2547 -0.1557 -1.3767 C 0 0 0 0 0 0 -2.6743 0.5032 -2.5560 C 0 0 0 0 0 0 -1.6841 1.1745 -3.2909 C 0 0 0 0 0 0 -0.3546 1.1967 -2.9215 C 0 0 0 0 0 0 0.0873 0.5404 -1.7621 C 0 0 0 0 0 0 -0.8901 -0.1248 -0.9868 C 0 0 0 0 0 0 -0.3943 -0.8426 0.5729 S 0 0 0 0 0 0 0.8495 -1.5978 0.3769 O 0 0 0 0 0 0 -1.5653 -1.4606 1.2103 O 0 0 0 0 0 0 0.0163 0.5364 1.5131 N 0 0 1 0 0 0 -1.0335 1.4938 1.8800 C 0 0 0 0 0 0 -0.9958 2.7164 0.9488 C 0 0 0 0 0 0 -2.1613 3.6910 1.1751 C 0 0 0 0 0 0 -2.1646 4.7405 0.1585 N 0 0 0 0 0 0 -1.5670 6.0400 0.4159 C 0 0 0 0 0 0 -1.5217 6.7335 -0.9549 C 0 0 0 0 0 0 -2.4206 5.8991 -1.8766 C 0 0 0 0 0 0 -2.6502 4.6271 -1.0837 C 0 0 0 0 0 0 -3.1972 3.6329 -1.5555 O 0 0 0 0 0 0 0.3489 1.9600 -3.8088 O 0 0 0 0 0 0 -0.5199 2.4543 -4.7484 C 0 0 0 0 0 0 -0.2296 3.2123 -5.6676 O 0 0 0 0 0 0 -1.7707 1.9453 -4.4366 N 0 0 0 0 0 0 -2.6045 2.1979 -4.9424 H 0 0 0 0 0 0 -2.9772 -0.6604 -0.7516 H 0 0 0 0 0 0 -3.7121 0.5172 -2.8555 H 0 0 0 0 0 0 1.1185 0.5718 -1.4428 H 0 0 0 0 0 0 0.5547 0.2226 2.3194 H 0 0 0 0 0 0 -2.0087 1.0050 1.8381 H 0 0 0 0 0 0 -0.8846 1.8055 2.9143 H 0 0 0 0 0 0 -0.0470 3.2414 1.0681 H 0 0 0 0 0 0 -1.0291 2.3891 -0.0876 H 0 0 0 0 0 0 -3.1119 3.1556 1.1335 H 0 0 0 0 0 0 -2.0987 4.1365 2.1685 H 0 0 0 0 0 0 -2.1955 6.5940 1.1150 H 0 0 0 0 0 0 -0.5722 5.9423 0.8530 H 0 0 0 0 0 0 -0.5008 6.7369 -1.3401 H 0 0 0 0 0 0 -1.8514 7.7714 -0.8941 H 0 0 0 0 0 0 -1.9485 5.6833 -2.8357 H 0 0 0 0 0 0 -3.3785 6.3868 -2.0575 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 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 M END > ZINC02341510 > -7.70159 > 0.000113991 > 1 > 10_R_7_11_28 > 10_R_7_11_28 > ZINC02341510-561 $$$$ ZINC02346903 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -1.2862 2.3968 0.7628 C 0 0 0 0 0 0 -1.9876 2.6026 2.1289 C 0 0 1 0 0 0 -1.1039 3.5027 3.0371 C 0 0 0 0 0 0 -1.9890 5.0682 3.2778 S 0 0 0 0 0 0 -1.8707 5.4970 4.6769 O 0 0 0 0 0 0 -1.6393 5.9563 2.1616 O 0 0 0 0 0 0 -3.6090 4.3749 2.9689 C 0 0 0 0 0 0 -3.3567 3.3348 1.8797 C 0 0 2 0 0 0 -3.3090 3.8817 0.9383 H 0 0 0 0 0 0 -4.8588 2.3096 1.7275 S 0 0 0 0 0 0 -4.5667 1.3804 0.6273 O 0 0 0 0 0 0 -4.9045 1.6439 3.0404 O 0 0 0 0 0 0 -2.2418 1.3393 2.8397 N 0 0 0 0 0 0 -1.6075 0.1608 2.8532 C 0 0 0 0 0 0 -0.5057 -0.0556 2.3592 O 0 0 0 0 0 0 -2.3953 -1.0075 3.4372 C 0 0 0 0 0 0 -2.5418 -2.2148 2.4657 C 0 0 0 0 0 0 -3.4892 -2.1021 1.2954 N 0 3 0 0 0 0 -4.8079 -1.5680 1.7321 C 0 0 0 0 0 0 -2.9132 -1.2499 0.2186 C 0 0 0 0 0 0 -3.6850 -3.4997 0.7743 C 0 0 0 0 0 0 -4.4651 -3.6567 -0.5564 C 0 0 0 0 0 0 -3.5703 -3.5941 -1.6486 O 0 0 0 0 0 0 -0.3054 1.9322 0.8589 H 0 0 0 0 0 0 -1.1224 3.3531 0.2639 H 0 0 0 0 0 0 -1.8852 1.7893 0.0860 H 0 0 0 0 0 0 -0.9447 3.0824 4.0282 H 0 0 0 0 0 0 -0.1287 3.7372 2.6140 H 0 0 0 0 0 0 -3.9823 3.9061 3.8784 H 0 0 0 0 0 0 -4.3185 5.1414 2.6600 H 0 0 0 0 0 0 -3.1835 1.3272 3.2451 H 0 0 0 0 0 0 -1.8242 -1.3386 4.3053 H 0 0 0 0 0 0 -3.3501 -0.6763 3.8465 H 0 0 0 0 0 0 -1.5530 -2.4963 2.0971 H 0 0 0 0 0 0 -2.8598 -3.0534 3.0866 H 0 0 0 0 0 0 -4.7120 -0.5811 2.1633 H 0 0 0 0 0 0 -5.5072 -1.4505 0.9054 H 0 0 0 0 0 0 -5.2756 -2.2010 2.4865 H 0 0 0 0 0 0 -1.9725 -1.6559 -0.1551 H 0 0 0 0 0 0 -3.5921 -1.1430 -0.6273 H 0 0 0 0 0 0 -2.7235 -0.2372 0.5475 H 0 0 0 0 0 0 -2.7176 -3.9950 0.6664 H 0 0 0 0 0 0 -4.2139 -4.0756 1.5358 H 0 0 0 0 0 0 -4.9323 -4.6427 -0.5826 H 0 0 0 0 0 0 -5.2718 -2.9344 -0.6807 H 0 0 0 0 0 0 -4.0419 -3.7381 -2.4610 H 0 0 0 0 0 0 -5.9215 3.2879 1.4921 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 13 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 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 47 1 0 0 0 13 14 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 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 M CHG 2 18 1 47 -1 M END > ZINC02346903 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > -141.956 > 6.18613e-05 > 1 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > 2_R_13_8_3_1 > 8_R_10_7_2_9 > ZINC02346903-562 $$$$ ZINC02351361 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.0920 -0.7675 0.1600 C 0 0 0 0 0 0 -0.1125 -0.0380 0.2333 C 0 0 0 0 0 0 -0.0897 1.3707 0.2083 C 0 0 0 0 0 0 1.1462 2.0406 0.1091 C 0 0 0 0 0 0 2.3500 1.3222 0.0359 C 0 0 0 0 0 0 2.3242 -0.0890 0.0617 C 0 0 0 0 0 0 3.6350 2.0964 -0.0645 C 0 0 0 0 0 0 4.7091 1.4865 -0.0583 O 0 0 0 0 0 0 3.5315 3.4522 -0.1455 N 0 0 0 0 0 0 2.3601 4.1464 -0.0341 C 0 0 0 0 0 0 2.2969 5.3741 -0.0176 O 0 0 0 0 0 0 1.2178 3.4447 0.0819 N 0 0 0 0 0 0 0.3652 3.9795 0.1406 H 0 0 0 0 0 0 4.7827 4.2311 -0.2575 C 0 0 0 0 0 0 5.1404 4.4851 -1.7255 C 0 0 0 0 0 0 4.4564 4.0081 -2.6317 O 0 0 0 0 0 0 6.2201 5.2385 -1.9498 N 0 0 0 0 0 0 6.7238 5.5912 -3.2680 C 0 0 0 0 0 0 7.9813 6.4552 -3.1264 C 0 0 0 0 0 0 8.5787 6.8723 -4.4818 C 0 0 0 0 0 0 9.8330 7.7336 -4.3272 C 0 0 0 0 0 0 10.2315 7.9994 -3.1715 O 0 0 0 0 0 0 1.0726 -1.8479 0.1766 H 0 0 0 0 0 0 -1.0552 -0.5604 0.3064 H 0 0 0 0 0 0 -1.0161 1.9239 0.2625 H 0 0 0 0 0 0 3.2483 -0.6474 0.0027 H 0 0 0 0 0 0 4.7127 5.1912 0.2564 H 0 0 0 0 0 0 5.6242 3.7281 0.2215 H 0 0 0 0 0 0 6.7377 5.6007 -1.1641 H 0 0 0 0 0 0 6.9491 4.6829 -3.8296 H 0 0 0 0 0 0 5.9535 6.1302 -3.8223 H 0 0 0 0 0 0 7.7513 7.3543 -2.5523 H 0 0 0 0 0 0 8.7410 5.9148 -2.5591 H 0 0 0 0 0 0 8.8456 5.9944 -5.0688 H 0 0 0 0 0 0 7.8520 7.4400 -5.0618 H 0 0 0 0 0 0 10.3729 8.1123 -5.3869 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02351361 > -80.6611 > 7.85391e-05 > 1 > ZINC02351361-563 $$$$ ZINC02356209 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 3.5589 3.3325 0.0040 C 0 0 0 0 0 0 2.2798 4.1591 0.0144 C 0 0 0 0 0 0 1.0092 3.6594 0.0177 C 0 0 0 0 0 0 -0.1665 4.5622 0.0280 C 0 0 0 0 0 0 -1.3635 4.2792 0.0322 O 0 0 0 0 0 0 0.1697 5.9161 0.0336 N 0 0 0 0 0 0 -0.5953 6.5727 0.0407 H 0 0 0 0 0 0 1.4547 6.4355 0.0303 C 0 0 0 0 0 0 1.6656 7.6404 0.0357 O 0 0 0 0 0 0 2.5016 5.5230 0.0205 N 0 0 0 0 0 0 3.4274 5.9282 0.0183 H 0 0 0 0 0 0 0.7187 2.2177 0.0115 C 0 0 0 0 0 0 -0.4180 1.6127 0.0136 N 0 0 0 0 0 0 -0.4175 0.2567 0.0065 N 0 0 0 0 0 0 -1.5368 -0.4832 0.0077 C 0 0 0 0 0 0 -2.6685 -0.0025 0.0153 O 0 0 0 0 0 0 -1.3543 -2.0060 -0.0009 C 0 0 0 0 0 0 -2.6985 -2.7628 0.0013 C 0 0 0 0 0 0 -2.5544 -4.2919 -0.0069 C 0 0 0 0 0 0 -3.9264 -4.9842 -0.0043 C 0 0 0 0 0 0 -3.8272 -6.5169 -0.0122 C 0 0 0 0 0 0 -5.0740 -8.1480 -0.0146 H 0 0 0 0 0 0 -5.6732 -6.8602 0.8175 H 0 0 0 0 0 0 3.6007 2.7026 -0.8855 H 0 0 0 0 0 0 4.4515 3.9596 0.0031 H 0 0 0 0 0 0 3.6091 2.6933 0.8863 H 0 0 0 0 0 0 1.6296 1.6202 0.0040 H 0 0 0 0 0 0 0.4861 -0.1888 0.0001 H 0 0 0 0 0 0 -0.7744 -2.2781 -0.8832 H 0 0 0 0 0 0 -0.7665 -2.2871 0.8733 H 0 0 0 0 0 0 -3.2748 -2.4566 0.8769 H 0 0 0 0 0 0 -3.2826 -2.4479 -0.8660 H 0 0 0 0 0 0 -1.9836 -4.5962 -0.8860 H 0 0 0 0 0 0 -1.9758 -4.6048 0.8640 H 0 0 0 0 0 0 -4.4837 -4.6515 0.8737 H 0 0 0 0 0 0 -4.4915 -4.6430 -0.8740 H 0 0 0 0 0 0 -3.2772 -6.8533 -0.8932 H 0 0 0 0 0 0 -3.2694 -6.8618 0.8607 H 0 0 0 0 0 0 -5.1643 -7.1412 -0.0093 N 0 3 0 0 0 0 -5.6805 -6.8522 -0.8288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 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 27 1 0 0 0 13 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 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 39 1 0 0 0 23 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC02356209 > 5.54618 > 0.000109787 > 1 > ZINC02356209-564 $$$$ ZINC02363433 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 4.6074 1.9700 -2.2889 C 0 0 0 0 0 0 4.3570 1.9197 0.1891 C 0 0 0 0 0 0 5.1778 3.1609 0.5753 C 0 0 0 0 0 0 5.7787 2.9989 1.9049 C 0 0 0 0 0 0 6.2464 2.8602 2.9476 N 0 0 0 0 0 0 2.4846 1.1826 -1.2698 C 0 0 0 0 0 0 1.2614 1.9904 -0.8444 C 0 0 0 0 0 0 1.4428 3.1857 -0.6162 O 0 0 0 0 0 0 0.0821 1.3504 -0.7665 N 0 0 0 0 0 0 -1.1856 1.8667 -0.3770 C 0 0 0 0 0 0 -2.3264 1.1165 -0.7431 C 0 0 0 0 0 0 -3.6153 1.5463 -0.3689 C 0 0 0 0 0 0 -3.7675 2.7240 0.3844 C 0 0 0 0 0 0 -2.6425 3.4812 0.7589 C 0 0 0 0 0 0 -1.3532 3.0520 0.3845 C 0 0 0 0 0 0 -5.4103 3.2536 0.8601 S 0 0 0 0 0 0 -6.0450 2.1983 1.6581 O 0 0 0 0 0 0 -5.3287 4.6392 1.3384 O 0 0 0 0 0 0 -6.2346 3.3123 -0.6239 N 0 0 0 0 0 0 4.0792 2.1659 -3.2238 H 0 0 0 0 0 0 5.4069 2.7078 -2.2163 H 0 0 0 0 0 0 5.0641 0.9813 -2.3601 H 0 0 0 0 0 0 3.6054 1.7709 0.9674 H 0 0 0 0 0 0 4.9874 1.0284 0.2017 H 0 0 0 0 0 0 5.9948 3.3476 -0.1211 H 0 0 0 0 0 0 4.5542 4.0552 0.6076 H 0 0 0 0 0 0 2.5772 0.2687 -0.6800 H 0 0 0 0 0 0 2.3333 0.8836 -2.3086 H 0 0 0 0 0 0 0.0631 0.3829 -1.0550 H 0 0 0 0 0 0 -2.2340 0.2042 -1.3149 H 0 0 0 0 0 0 -4.4941 0.9794 -0.6430 H 0 0 0 0 0 0 -2.7752 4.3817 1.3420 H 0 0 0 0 0 0 -0.5146 3.6486 0.7098 H 0 0 0 0 0 0 -5.9917 4.1807 -1.0954 H 0 0 0 0 0 0 -7.2337 3.2879 -0.4272 H 0 0 0 0 0 0 3.6829 2.0519 -1.1316 N 0 3 2 0 0 0 3.2378 2.9704 -1.1348 H 0 0 0 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 3 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 36 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 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC02363433 > 36_R_6_2_1_37 > -20.3526 > 0.000118478 > 1 > 36_R_6_2_1_37 > 36_R_6_2_1_37 > ZINC02363433-565 $$$$ ZINC02371060 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.5386 6.1864 -2.3484 C 0 0 0 0 0 0 0.0226 6.5992 -0.9978 C 0 0 0 0 0 0 0.2942 5.7255 0.0138 C 0 0 0 0 0 0 0.8301 6.2447 1.2824 C 0 0 0 0 0 0 1.1059 5.5716 2.2741 O 0 0 0 0 0 0 1.0295 7.6228 1.3273 N 0 0 0 0 0 0 1.3992 8.0086 2.1817 H 0 0 0 0 0 0 0.7627 8.5038 0.2933 C 0 0 0 0 0 0 0.9645 9.7061 0.3975 O 0 0 0 0 0 0 0.2508 7.9561 -0.8739 N 0 0 0 0 0 0 0.0593 8.6115 -1.6181 H 0 0 0 0 0 0 0.0351 4.2275 -0.0903 C 0 0 0 0 0 0 1.4542 3.3158 -0.7731 S 0 0 0 0 0 0 0.8713 1.6839 -0.4869 C 0 0 0 0 0 0 -0.3819 1.2592 -0.3059 N 0 0 0 0 0 0 -0.2941 -0.1038 -0.1334 N 0 0 0 0 0 0 1.0062 -0.3911 -0.2045 C 0 0 0 0 0 0 1.7902 0.6854 -0.4633 O 0 0 0 0 0 0 1.6301 -1.7438 -0.1385 C 0 0 0 0 0 0 1.7595 -2.3923 -1.5265 C 0 0 0 0 0 0 2.3649 -3.8053 -1.4785 C 0 0 0 0 0 0 2.4603 -4.4504 -2.8707 C 0 0 0 0 0 0 3.0512 -5.8697 -2.8253 C 0 0 0 0 0 0 3.7109 -5.9124 -4.7712 H 0 0 0 0 0 0 3.5146 -7.4040 -4.1060 H 0 0 0 0 0 0 -1.5407 5.7722 -2.2333 H 0 0 0 0 0 0 -0.6024 7.0253 -3.0422 H 0 0 0 0 0 0 0.0963 5.4259 -2.8046 H 0 0 0 0 0 0 -0.8390 4.0398 -0.7131 H 0 0 0 0 0 0 -0.2107 3.8260 0.8942 H 0 0 0 0 0 0 2.6080 -1.6497 0.3348 H 0 0 0 0 0 0 1.0210 -2.3661 0.5182 H 0 0 0 0 0 0 0.7702 -2.4315 -1.9861 H 0 0 0 0 0 0 2.3675 -1.7474 -2.1633 H 0 0 0 0 0 0 3.3560 -3.7559 -1.0235 H 0 0 0 0 0 0 1.7570 -4.4319 -0.8231 H 0 0 0 0 0 0 1.4631 -4.4758 -3.3146 H 0 0 0 0 0 0 3.0689 -3.8116 -3.5138 H 0 0 0 0 0 0 4.0527 -5.8457 -2.3911 H 0 0 0 0 0 0 2.4435 -6.5086 -2.1814 H 0 0 0 0 0 0 3.1236 -6.4738 -4.1701 N 0 3 0 0 0 0 2.1983 -6.5349 -4.5722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 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 29 1 0 0 0 12 30 1 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 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 41 1 0 0 0 25 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC02371060 > -17.4811 > 8.52927e-05 > 1 > ZINC02371060-566 $$$$ ZINC02375605 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -0.3732 -0.0633 1.6953 C 0 0 0 0 0 0 0.1747 1.3122 1.2726 C 0 0 0 0 0 0 1.6772 1.4057 1.6052 C 0 0 0 0 0 0 -0.1242 1.6340 -0.2145 C 0 0 1 0 0 0 0.3572 0.8742 -0.8326 H 0 0 0 0 0 0 -1.5937 1.6093 -0.5506 C 0 0 0 0 0 0 -2.5272 2.4878 -0.1659 N 0 0 0 0 0 0 -3.7042 2.0497 -0.7276 N 0 0 0 0 0 0 -3.3888 0.9425 -1.4039 C 0 0 0 0 0 0 -2.0827 0.5958 -1.3088 O 0 0 0 0 0 0 -4.4302 -0.1096 -2.3484 S 0 0 0 0 0 0 -5.9632 0.8717 -2.2282 C 0 0 0 0 0 0 -7.1443 0.2823 -2.9963 C 0 0 0 0 0 0 -8.2500 0.8039 -2.9425 O 0 0 0 0 0 0 -6.9398 -0.8091 -3.7251 N 0 0 0 0 0 0 0.4612 2.9160 -0.6100 N 0 0 0 0 0 0 0.2176 3.5497 -1.8116 C 0 0 0 0 0 0 -0.3585 3.0646 -2.7827 O 0 0 0 0 0 0 0.7398 4.7928 -1.7368 O 0 0 0 0 0 0 0.6438 5.7746 -2.7782 C 0 0 0 0 0 0 -0.8247 6.1497 -3.0721 C 0 0 0 0 0 0 1.3609 7.0048 -2.1960 C 0 0 0 0 0 0 1.3856 5.3253 -4.0549 C 0 0 0 0 0 0 -0.1600 -0.2667 2.7453 H 0 0 0 0 0 0 -1.4557 -0.1215 1.5750 H 0 0 0 0 0 0 0.0700 -0.8668 1.1059 H 0 0 0 0 0 0 -0.3400 2.0594 1.8799 H 0 0 0 0 0 0 2.2610 0.7155 0.9951 H 0 0 0 0 0 0 2.0722 2.4083 1.4418 H 0 0 0 0 0 0 1.8637 1.1598 2.6511 H 0 0 0 0 0 0 -6.2468 0.9711 -1.1797 H 0 0 0 0 0 0 -5.7773 1.8784 -2.6048 H 0 0 0 0 0 0 -6.0147 -1.2132 -3.7414 H 0 0 0 0 0 0 -7.7118 -1.2042 -4.2361 H 0 0 0 0 0 0 0.9236 3.4761 0.0854 H 0 0 0 0 0 0 -1.3498 6.4407 -2.1616 H 0 0 0 0 0 0 -0.8863 6.9854 -3.7695 H 0 0 0 0 0 0 -1.3786 5.3234 -3.5183 H 0 0 0 0 0 0 2.4007 6.7814 -1.9547 H 0 0 0 0 0 0 1.3585 7.8382 -2.8993 H 0 0 0 0 0 0 0.8791 7.3478 -1.2795 H 0 0 0 0 0 0 0.9017 4.4731 -4.5324 H 0 0 0 0 0 0 1.4164 6.1263 -4.7940 H 0 0 0 0 0 0 2.4147 5.0391 -3.8361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02375605 > 4_S_16_6_2_5 > -74.0057 > 6.83026e-05 > 1 > 4_S_16_6_2_5 > 4_S_16_6_2_5 > ZINC02375605-567 $$$$ ZINC02375830 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -0.3939 -4.7152 4.6098 C 0 0 0 0 0 0 0.3572 -3.8631 5.6242 C 0 0 0 0 0 0 0.6094 -2.5262 5.5093 C 0 0 0 0 0 0 1.3553 -1.7959 6.5623 C 0 0 0 0 0 0 1.6548 -0.6032 6.6119 O 0 0 0 0 0 0 1.7494 -2.6031 7.6291 N 0 0 0 0 0 0 2.2623 -2.1585 8.3753 H 0 0 0 0 0 0 1.5001 -3.9606 7.7570 C 0 0 0 0 0 0 1.8808 -4.5988 8.7281 O 0 0 0 0 0 0 0.7932 -4.5699 6.7283 N 0 0 0 0 0 0 0.6277 -5.5603 6.8485 H 0 0 0 0 0 0 0.1733 -1.7257 4.3546 C 0 0 0 0 0 0 0.3580 -0.4718 4.1195 N 0 0 0 0 0 0 -0.1484 0.0621 2.9827 N 0 0 0 0 0 0 0.0678 1.3408 2.6327 C 0 0 0 0 0 0 0.7587 2.1243 3.2826 O 0 0 0 0 0 0 -0.5858 1.8821 1.3577 C 0 0 2 0 0 0 -1.6525 1.6561 1.4050 H 0 0 0 0 0 0 0.0346 1.2467 0.0944 C 0 0 0 0 0 0 -0.8107 1.4202 -1.1772 C 0 0 0 0 0 0 -0.0129 0.6827 -2.6199 S 0 0 0 0 0 0 -1.2558 1.0010 -3.9033 C 0 0 0 0 0 0 0.5854 3.5065 1.5176 H 0 0 0 0 0 0 -0.7244 3.8029 0.5229 H 0 0 0 0 0 0 0.1141 -4.7007 3.6448 H 0 0 0 0 0 0 -0.4650 -5.7573 4.9249 H 0 0 0 0 0 0 -1.4110 -4.3452 4.4751 H 0 0 0 0 0 0 -0.3738 -2.3242 3.6269 H 0 0 0 0 0 0 -0.6948 -0.5657 2.4105 H 0 0 0 0 0 0 0.1695 0.1734 0.2450 H 0 0 0 0 0 0 1.0408 1.6372 -0.0721 H 0 0 0 0 0 0 -1.7889 0.9529 -1.0518 H 0 0 0 0 0 0 -0.9835 2.4750 -1.3925 H 0 0 0 0 0 0 -0.9135 0.6040 -4.8599 H 0 0 0 0 0 0 -2.2019 0.5191 -3.6557 H 0 0 0 0 0 0 -1.4273 2.0710 -4.0222 H 0 0 0 0 0 0 -0.4039 3.3493 1.3625 N 0 3 0 0 0 0 -0.8619 3.7183 2.1847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 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 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 37 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC02375830 > 17_S_37_15_19_18 > -14.0622 > 0.000110067 > 1 > 17_S_37_15_19_18 > 17_S_37_15_19_18 > ZINC02375830-568 $$$$ ZINC02376584 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3952 4.6505 -2.3137 C 0 0 0 0 0 0 1.5269 3.6387 -1.1871 C 0 0 0 0 0 0 2.4032 3.9331 -0.1227 C 0 0 0 0 0 0 2.5440 3.0381 0.9502 C 0 0 0 0 0 0 1.8064 1.8430 0.9676 C 0 0 0 0 0 0 0.9323 1.5224 -0.0944 C 0 0 0 0 0 0 0.7908 2.4243 -1.1836 C 0 0 0 0 0 0 -0.1525 2.0941 -2.3383 C 0 0 0 0 0 0 0.1905 0.3944 -0.0620 N 0 0 0 0 0 0 0.4256 -0.9099 0.2968 C 0 0 0 0 0 0 -0.5750 -1.7324 -0.0019 N 0 0 0 0 0 0 -0.3092 -2.9842 0.3738 C 0 0 0 0 0 0 0.7894 -3.4575 0.9290 N 0 0 0 0 0 0 1.6811 -2.5076 1.1365 C 0 0 0 0 0 0 1.5810 -1.2282 0.8554 N 0 0 0 0 0 0 2.8504 -2.9113 1.6897 N 0 0 0 0 0 0 -1.3881 -3.9974 0.0449 C 0 0 0 0 0 0 -1.6776 -3.8605 -2.4230 C 0 0 0 0 0 0 -2.3215 -2.9948 -3.5157 C 0 0 0 0 0 0 -3.8648 -3.0200 -3.4477 C 0 0 0 0 0 0 -4.3370 -2.6903 -2.0135 C 0 0 0 0 0 0 -3.6413 -3.5574 -0.9522 C 0 0 0 0 0 0 -4.4356 -1.9874 -4.4250 C 0 0 0 0 0 0 -4.1483 -0.8059 -4.2946 O 0 0 0 0 0 0 -5.2343 -2.4000 -5.3988 N 0 0 0 0 0 0 1.8345 4.2596 -3.2317 H 0 0 0 0 0 0 0.3479 4.8906 -2.4990 H 0 0 0 0 0 0 1.9061 5.5833 -2.0728 H 0 0 0 0 0 0 2.9714 4.8528 -0.1192 H 0 0 0 0 0 0 3.2128 3.2720 1.7656 H 0 0 0 0 0 0 1.9190 1.1786 1.8115 H 0 0 0 0 0 0 -1.1668 2.4105 -2.0946 H 0 0 0 0 0 0 0.1410 2.5846 -3.2650 H 0 0 0 0 0 0 -0.1627 1.0268 -2.5565 H 0 0 0 0 0 0 -0.6739 0.5085 -0.5581 H 0 0 0 0 0 0 2.9159 -3.8351 2.0839 H 0 0 0 0 0 0 3.5022 -2.2020 1.9886 H 0 0 0 0 0 0 -0.9606 -4.9733 -0.1930 H 0 0 0 0 0 0 -2.0046 -4.1209 0.9364 H 0 0 0 0 0 0 -0.5920 -3.7536 -2.4745 H 0 0 0 0 0 0 -1.9001 -4.9154 -2.5947 H 0 0 0 0 0 0 -1.9898 -3.3350 -4.4988 H 0 0 0 0 0 0 -1.9555 -1.9696 -3.4205 H 0 0 0 0 0 0 -4.2188 -4.0155 -3.7212 H 0 0 0 0 0 0 -5.4189 -2.8191 -1.9432 H 0 0 0 0 0 0 -4.1520 -1.6367 -1.7902 H 0 0 0 0 0 0 -3.9485 -4.6003 -1.0508 H 0 0 0 0 0 0 -3.9563 -3.2248 0.0388 H 0 0 0 0 0 0 -5.4833 -3.3677 -5.5253 H 0 0 0 0 0 0 -5.5949 -1.6956 -6.0276 H 0 0 0 0 0 0 -2.1692 -3.4499 -1.0851 N 0 3 0 0 0 0 -1.8993 -2.4679 -0.9613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02376584 > -242.609 > 8.00709e-05 > 1 > ZINC02376584-569 $$$$ ZINC02376615 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.2732 -2.4543 -0.0339 C 0 0 0 0 0 0 -1.3849 -0.9293 0.0750 C 0 0 0 0 0 0 -0.0245 -0.2304 -0.0496 C 0 0 0 0 0 0 -0.1422 1.3027 0.0606 C 0 0 0 0 0 0 1.1726 1.9734 -0.0586 N 0 0 0 0 0 0 1.9021 2.1862 1.0705 C 0 0 0 0 0 0 1.5541 1.7168 2.1582 O 0 0 0 0 0 0 3.1970 3.0439 1.0484 C 0 0 1 0 0 0 3.9523 2.4233 1.5325 H 0 0 0 0 0 0 3.6635 3.1500 -0.4201 C 0 0 0 0 0 0 4.7698 3.6252 -0.6705 O 0 0 0 0 0 0 2.8459 2.8232 -1.4204 N 0 0 0 0 0 0 1.6202 2.2997 -1.3020 C 0 0 0 0 0 0 0.9659 2.1099 -2.3246 O 0 0 0 0 0 0 3.1656 4.3489 1.8806 C 0 0 0 0 0 0 2.8566 4.3439 3.1940 C 0 0 0 0 0 0 3.5155 5.5293 1.2221 N 0 0 0 0 0 0 3.6527 6.7550 1.8947 N 0 0 0 0 0 0 2.9142 7.8403 1.6476 C 0 0 0 0 0 0 3.1296 8.9289 2.1481 O 0 0 0 0 0 0 1.9158 7.6355 0.8090 N 0 0 0 0 0 0 -0.8528 -2.7525 -0.9949 H 0 0 0 0 0 0 -0.6363 -2.8611 0.7522 H 0 0 0 0 0 0 -2.2532 -2.9234 0.0585 H 0 0 0 0 0 0 -1.8441 -0.6703 1.0301 H 0 0 0 0 0 0 -2.0586 -0.5623 -0.7006 H 0 0 0 0 0 0 0.4296 -0.4980 -1.0050 H 0 0 0 0 0 0 0.6432 -0.6051 0.7281 H 0 0 0 0 0 0 -0.8356 1.6708 -0.6984 H 0 0 0 0 0 0 -0.6254 1.5649 1.0042 H 0 0 0 0 0 0 3.1747 2.9859 -2.3591 H 0 0 0 0 0 0 2.8407 5.2454 3.7896 H 0 0 0 0 0 0 2.6088 3.4279 3.7121 H 0 0 0 0 0 0 3.9805 5.4796 0.3181 H 0 0 0 0 0 0 4.4339 6.8238 2.5334 H 0 0 0 0 0 0 1.7438 6.6965 0.5016 H 0 0 0 0 0 0 1.3106 8.4109 0.5995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 13 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 8 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02376615 > 8_R_6_10_15_9 > -68.3878 > 0.000100769 > 1 > 8_R_6_10_15_9 > 8_R_6_10_15_9 > ZINC02376615-570 $$$$ ZINC02379112 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 0.8178 -1.9018 1.1871 C 0 0 0 0 0 0 0.7475 -0.3717 1.1945 C 0 0 1 0 0 0 1.7561 0.0470 1.1968 H 0 0 0 0 0 0 -0.0377 0.1381 -0.0149 C 0 0 1 0 0 0 0.5043 -0.1029 -0.9329 H 0 0 0 0 0 0 -1.4377 -0.4910 -0.0382 C 0 0 2 0 0 0 -2.0407 -0.0674 0.7690 H 0 0 0 0 0 0 -1.4322 -2.0402 0.0903 C 0 0 2 0 0 0 -1.0614 -2.4526 -0.8502 H 0 0 0 0 0 0 -0.4737 -4.0123 1.2930 C 0 0 0 0 0 0 0.2265 -4.5242 2.5613 C 0 0 0 0 0 0 0.1099 -6.0439 2.7105 C 0 0 0 0 0 0 0.9370 -6.5435 3.8976 C 0 0 0 0 0 0 0.8883 -8.0715 4.0640 C 0 0 0 0 0 0 1.8153 -8.5592 5.1782 C 0 0 0 0 0 0 2.4450 -7.7015 5.8358 O 0 0 0 0 0 0 -2.8880 -2.5212 0.3155 C 0 0 0 0 0 0 -3.2030 -2.3874 1.6929 O 0 0 0 0 0 0 -1.9975 -0.0947 -1.2717 O 0 0 0 0 0 0 -0.1912 1.5435 0.0904 O 0 0 0 0 0 0 0.0818 0.0399 2.3684 O 0 0 0 0 0 0 1.3899 -2.1979 2.0657 H 0 0 0 0 0 0 1.3776 -2.2497 0.3171 H 0 0 0 0 0 0 -1.4752 -4.4390 1.3061 H 0 0 0 0 0 0 0.0192 -4.4199 0.4086 H 0 0 0 0 0 0 1.2891 -4.2828 2.5458 H 0 0 0 0 0 0 -0.1938 -4.0481 3.4493 H 0 0 0 0 0 0 -0.9324 -6.3369 2.8457 H 0 0 0 0 0 0 0.4607 -6.5398 1.8042 H 0 0 0 0 0 0 1.9780 -6.2390 3.7740 H 0 0 0 0 0 0 0.5937 -6.0769 4.8226 H 0 0 0 0 0 0 -0.1224 -8.4054 4.2954 H 0 0 0 0 0 0 1.1924 -8.5703 3.1444 H 0 0 0 0 0 0 -3.5932 -1.9428 -0.2851 H 0 0 0 0 0 0 -3.0221 -3.5588 0.0067 H 0 0 0 0 0 0 -4.1284 -2.5675 1.8245 H 0 0 0 0 0 0 -1.9419 0.8557 -1.2955 H 0 0 0 0 0 0 0.6259 1.9729 -0.1296 H 0 0 0 0 0 0 -0.0988 0.9721 2.2815 H 0 0 0 0 0 0 -0.5384 -2.5235 1.1965 N 0 3 1 0 0 0 -1.0102 -2.1903 2.0337 H 0 0 0 0 0 0 1.8752 -9.7945 5.3358 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 40 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 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 40 41 1 0 0 0 M CHG 2 40 1 42 -1 M END > ZINC02379112 > 2_S_21_4_1_3 > 4_S_20_6_2_5 > 6_S_19_4_8_7 > 8_S_40_6_17_9 > 40_S_8_1_10_41 > -6.94181 > 7.21168e-05 > 1 > 2_S_21_4_1_3 > 4_S_20_6_2_5 > 6_S_19_4_8_7 > 8_S_40_6_17_9 > 40_S_8_1_10_41 > 2_S_21_4_1_3 > 4_S_20_6_2_5 > 6_S_19_4_8_7 > 8_S_40_6_17_9 > 40_S_8_1_10_41 > ZINC02379112-571 $$$$ ZINC02379568 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.2447 3.0036 1.4887 C 0 0 0 0 0 0 -3.1432 2.0660 1.7337 N 0 0 0 0 0 0 -2.8586 1.7156 3.1278 C 0 0 0 0 0 0 -2.6319 1.0047 0.4752 S 0 0 0 0 0 0 -3.4751 1.2476 -0.7026 O 0 0 0 0 0 0 -2.5337 -0.3399 1.0623 O 0 0 0 0 0 0 -0.9886 1.5814 0.1236 C 0 0 0 0 0 0 0.0907 0.7129 0.3573 C 0 0 0 0 0 0 1.4017 1.1360 0.1018 C 0 0 0 0 0 0 1.6656 2.4321 -0.3926 C 0 0 0 0 0 0 0.5767 3.2972 -0.6189 C 0 0 0 0 0 0 -0.7693 2.8677 -0.3591 C 0 0 0 0 0 0 -1.6186 3.8619 -0.6469 N 0 0 0 0 0 0 -0.7963 4.9071 -1.0754 O 0 0 0 0 0 0 0.5583 4.5643 -1.0545 N 0 0 0 0 0 0 2.9601 2.8116 -0.6008 N 0 0 0 0 0 0 3.3591 3.6194 -1.7538 C 0 0 0 0 0 0 4.0347 2.5356 0.3659 C 0 0 0 0 0 0 3.8108 3.0852 1.7849 C 0 0 0 0 0 0 2.8820 2.6651 2.4768 O 0 0 0 0 0 0 4.6744 4.0079 2.2270 N 0 0 0 0 0 0 4.5469 4.5378 3.5093 N 0 0 0 0 0 0 -5.1980 2.4753 1.5193 H 0 0 0 0 0 0 -4.2548 3.8018 2.2305 H 0 0 0 0 0 0 -4.1433 3.4608 0.5035 H 0 0 0 0 0 0 -1.8599 1.2845 3.2099 H 0 0 0 0 0 0 -2.9051 2.5941 3.7713 H 0 0 0 0 0 0 -3.5781 0.9759 3.4807 H 0 0 0 0 0 0 -0.0918 -0.2821 0.7399 H 0 0 0 0 0 0 2.2112 0.4481 0.2969 H 0 0 0 0 0 0 2.6469 3.5287 -2.5756 H 0 0 0 0 0 0 3.4255 4.6735 -1.4800 H 0 0 0 0 0 0 4.3280 3.3073 -2.1460 H 0 0 0 0 0 0 4.1883 1.4596 0.4457 H 0 0 0 0 0 0 4.9856 2.9201 -0.0058 H 0 0 0 0 0 0 5.4219 4.3400 1.6355 H 0 0 0 0 0 0 3.9725 5.3776 3.4632 H 0 0 0 0 0 0 4.0296 3.8590 4.0696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02379568 > 8.48624 > 0.000136916 > 1 > ZINC02379568-572 $$$$ ZINC02379569 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.7064 2.1227 1.4490 C 0 0 0 0 0 0 -3.4997 1.2873 1.4921 N 0 0 0 0 0 0 -3.3474 0.4205 2.6645 C 0 0 0 0 0 0 -2.7543 0.8217 0.0086 S 0 0 0 0 0 0 -3.5289 1.3924 -1.1003 O 0 0 0 0 0 0 -2.4996 -0.6242 0.0856 O 0 0 0 0 0 0 -1.1852 1.6545 0.0672 C 0 0 0 0 0 0 -0.0108 0.8789 0.0032 C 0 0 0 0 0 0 1.2517 1.4937 0.0227 C 0 0 0 0 0 0 1.3536 2.8983 0.1090 C 0 0 0 0 0 0 0.1774 3.6587 0.1793 C 0 0 0 0 0 0 -1.1160 3.0418 0.1570 C 0 0 0 0 0 0 -2.0512 3.9956 0.2336 N 0 0 0 0 0 0 -1.3263 5.1920 0.3033 O 0 0 0 0 0 0 0.0574 4.9858 0.2699 N 0 0 0 0 0 0 2.5494 3.5378 0.1229 N 0 0 0 0 0 0 3.8779 2.9717 -0.0192 C 0 0 0 0 0 0 4.9536 4.0698 -0.0452 C 0 0 0 0 0 0 6.3554 2.9847 -1.0696 H 0 0 0 0 0 0 6.9847 4.2444 -0.2161 H 0 0 0 0 0 0 -5.5655 1.5233 1.1454 H 0 0 0 0 0 0 -4.9113 2.5698 2.4216 H 0 0 0 0 0 0 -4.5873 2.9303 0.7255 H 0 0 0 0 0 0 -2.3210 0.0597 2.7364 H 0 0 0 0 0 0 -3.5886 0.9563 3.5828 H 0 0 0 0 0 0 -4.0059 -0.4447 2.5760 H 0 0 0 0 0 0 -0.0896 -0.1981 -0.0711 H 0 0 0 0 0 0 2.1296 0.8670 -0.0320 H 0 0 0 0 0 0 2.4470 4.5496 0.1976 H 0 0 0 0 0 0 4.0518 2.2833 0.8105 H 0 0 0 0 0 0 3.9081 2.3852 -0.9398 H 0 0 0 0 0 0 4.7654 4.7624 -0.8682 H 0 0 0 0 0 0 4.9200 4.6531 0.8772 H 0 0 0 0 0 0 6.3021 3.4994 -0.2018 N 0 3 0 0 0 0 6.5027 2.8803 0.5709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 34 1 0 0 0 20 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC02379569 > 13.7183 > 8.35904e-05 > 1 > ZINC02379569-573 $$$$ ZINC02380096 3D Structure written by MMmdl. 40 39 0 0 1 0 999 V2000 2.9051 0.4073 -1.2316 C 0 0 0 0 0 0 2.4298 1.1339 0.0440 C 0 0 0 0 0 0 3.1119 2.5103 0.1158 C 0 0 0 0 0 0 2.7782 0.3380 1.3194 C 0 0 0 0 0 0 1.0311 1.4440 -0.0168 O 0 0 0 0 0 0 0.0472 0.5220 -0.0812 C 0 0 0 0 0 0 0.1917 -0.6975 -0.1218 O 0 0 0 0 0 0 -1.1589 1.1783 -0.0971 N 0 0 0 0 0 0 -2.4633 0.5402 -0.0608 C 0 0 1 0 0 0 -2.4401 -0.3692 -0.6632 H 0 0 0 0 0 0 -2.8004 0.1485 1.3933 C 0 0 0 0 0 0 -3.2301 0.9125 2.2577 O 0 0 0 0 0 0 -3.4763 1.5477 -0.6846 C 0 0 1 0 0 0 -3.2413 1.6385 -1.7460 H 0 0 0 0 0 0 -4.9729 1.1301 -0.5652 C 0 0 1 0 0 0 -5.2581 1.0635 0.4862 H 0 0 0 0 0 0 -5.9688 2.0768 -1.2875 C 0 0 1 0 0 0 -5.7627 2.1056 -2.3590 H 0 0 0 0 0 0 -7.4469 1.7127 -1.0526 C 0 0 0 0 0 0 -8.2564 2.7732 -1.5470 O 0 0 0 0 0 0 -5.8834 3.3956 -0.7993 O 0 0 0 0 0 0 -5.1230 -0.1503 -1.1511 O 0 0 0 0 0 0 -3.2891 2.8458 -0.1393 O 0 0 0 0 0 0 2.6314 0.9632 -2.1286 H 0 0 0 0 0 0 3.9885 0.2863 -1.2349 H 0 0 0 0 0 0 2.4737 -0.5899 -1.3185 H 0 0 0 0 0 0 2.7872 3.0675 0.9954 H 0 0 0 0 0 0 4.1970 2.4163 0.1679 H 0 0 0 0 0 0 2.8752 3.1162 -0.7596 H 0 0 0 0 0 0 2.3432 -0.6615 1.3092 H 0 0 0 0 0 0 3.8561 0.2147 1.4250 H 0 0 0 0 0 0 2.4139 0.8447 2.2135 H 0 0 0 0 0 0 -1.1527 2.1844 0.0013 H 0 0 0 0 0 0 -2.6034 -0.9049 1.5926 H 0 0 0 0 0 0 -7.7005 0.7777 -1.5551 H 0 0 0 0 0 0 -7.6476 1.5707 0.0113 H 0 0 0 0 0 0 -9.1673 2.5434 -1.4201 H 0 0 0 0 0 0 -6.7484 3.7501 -1.0098 H 0 0 0 0 0 0 -4.9457 -0.0900 -2.0790 H 0 0 0 0 0 0 -4.1271 3.3051 -0.2349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 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 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 34 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 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02380096 > 9_R_8_11_13_10 > 13_S_23_15_9_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > -17.7856 > 4.39279e-05 > 1 > 9_R_8_11_13_10 > 13_S_23_15_9_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > 9_R_8_11_13_10 > 13_S_23_15_9_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > ZINC02380096-574 $$$$ ZINC02381478 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.4325 -2.5023 2.9910 C 0 0 0 0 0 0 2.1702 -2.0762 3.1525 C 0 0 0 0 0 0 1.7562 -0.9418 4.0662 C 0 0 0 0 0 0 1.2095 0.1229 3.2984 O 0 0 0 0 0 0 0.8004 1.2151 3.9756 C 0 0 0 0 0 0 0.6619 1.2401 5.2726 N 0 0 0 0 0 0 0.2126 2.5321 5.5218 C 0 0 0 0 0 0 -0.1263 3.1819 6.7572 C 0 0 0 0 0 0 -0.0954 2.7402 7.9038 O 0 0 0 0 0 0 -0.5462 4.4986 6.5705 N 0 0 0 0 0 0 -0.7814 4.9618 7.4315 H 0 0 0 0 0 0 -0.6345 5.1207 5.3339 C 0 0 0 0 0 0 -0.3310 4.5306 4.1963 N 0 0 0 0 0 0 0.0950 3.2347 4.3375 C 0 0 0 0 0 0 0.4821 2.3816 3.3217 N 0 0 0 0 0 0 0.5244 2.7233 1.8653 C 0 0 2 0 0 0 0.5362 3.8132 1.8181 H 0 0 0 0 0 0 -0.6588 2.0892 1.1282 C 0 0 0 0 0 0 -0.0265 0.8787 0.4701 C 0 0 2 0 0 0 -0.0050 0.0361 1.1609 H 0 0 0 0 0 0 1.3940 1.3844 0.1868 C 0 0 1 0 0 0 1.3848 2.0157 -0.7041 H 0 0 0 0 0 0 1.6933 2.1917 1.3233 O 0 0 0 0 0 0 2.4441 0.2691 0.0644 C 0 0 0 0 0 0 3.6177 0.7625 -0.5561 O 0 0 0 0 0 0 -0.7355 0.5206 -0.7034 O 0 0 0 0 0 0 -1.0497 6.3874 5.2839 N 0 0 0 0 0 0 3.6643 -3.3194 2.3235 H 0 0 0 0 0 0 4.2526 -2.0415 3.5233 H 0 0 0 0 0 0 1.3724 -2.5564 2.6047 H 0 0 0 0 0 0 2.6178 -0.5892 4.6364 H 0 0 0 0 0 0 1.0201 -1.3260 4.7745 H 0 0 0 0 0 0 -1.0059 2.8031 0.3798 H 0 0 0 0 0 0 -1.4837 1.8551 1.8020 H 0 0 0 0 0 0 2.6799 -0.1493 1.0428 H 0 0 0 0 0 0 2.0523 -0.5423 -0.5504 H 0 0 0 0 0 0 4.2911 0.1024 -0.4986 H 0 0 0 0 0 0 -1.5819 0.1759 -0.4598 H 0 0 0 0 0 0 -1.2934 6.9181 6.1049 H 0 0 0 0 0 0 -1.0961 6.8255 4.3749 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC02381478 > 16_S_23_15_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 1.28084 > 0.000129837 > 1 > 16_S_23_15_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 16_S_23_15_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > ZINC02381478-575 $$$$ ZINC02381542 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 6.6548 4.8666 -0.1161 C 0 0 0 0 0 0 5.5318 4.0076 -0.0225 O 0 0 0 0 0 0 4.3011 4.5326 -0.0735 C 0 0 0 0 0 0 4.0628 5.7347 -0.2032 O 0 0 0 0 0 0 3.2706 3.4898 0.0410 C 0 0 0 0 0 0 1.9566 3.8040 0.0269 C 0 0 0 0 0 0 0.8022 2.9047 0.1219 C 0 0 0 0 0 0 -0.4489 3.4373 0.1496 C 0 0 0 0 0 0 -1.6152 2.6864 0.2279 N 0 0 0 0 0 0 -1.5251 1.2877 0.2928 C 0 0 0 0 0 0 -2.5138 0.5646 0.3647 O 0 0 0 0 0 0 -0.2574 0.7351 0.2578 N 0 0 0 0 0 0 -0.1912 -0.2685 0.3012 H 0 0 0 0 0 0 0.9396 1.4366 0.1714 C 0 0 0 0 0 0 1.9810 0.7847 0.1384 O 0 0 0 0 0 0 -2.9934 3.3126 0.2787 C 0 0 2 0 0 0 -3.5272 2.8040 1.0860 H 0 0 0 0 0 0 -3.6802 3.2050 -1.0884 C 0 0 0 0 0 0 -3.3718 4.5551 -1.6973 C 0 0 2 0 0 0 -2.3584 4.5583 -2.1029 H 0 0 0 0 0 0 -3.4578 5.4635 -0.4662 C 0 0 1 0 0 0 -4.5056 5.6397 -0.2140 H 0 0 0 0 0 0 -2.8617 4.6745 0.5631 O 0 0 0 0 0 0 -2.6991 6.7915 -0.6191 C 0 0 0 0 0 0 -3.0513 7.6773 0.4270 O 0 0 0 0 0 0 -4.3107 4.8897 -2.7037 O 0 0 0 0 0 0 6.6575 5.5924 0.6981 H 0 0 0 0 0 0 7.5743 4.2845 -0.0573 H 0 0 0 0 0 0 6.6527 5.4069 -1.0637 H 0 0 0 0 0 0 3.6253 2.4761 0.1362 H 0 0 0 0 0 0 1.7238 4.8553 -0.0686 H 0 0 0 0 0 0 -0.5309 4.5129 0.1115 H 0 0 0 0 0 0 -3.3232 2.3564 -1.6721 H 0 0 0 0 0 0 -4.7515 3.0883 -0.9178 H 0 0 0 0 0 0 -1.6211 6.6304 -0.6360 H 0 0 0 0 0 0 -2.9719 7.2608 -1.5656 H 0 0 0 0 0 0 -2.5708 8.4846 0.3235 H 0 0 0 0 0 0 -4.2248 4.2828 -3.4246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC02381542 > 16_S_23_9_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > -5.23814 > 9.38753e-05 > 1 > 16_S_23_9_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 16_S_23_9_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > ZINC02381542-576 $$$$ ZINC02381661 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.8958 1.2515 -5.8711 C 0 0 0 0 0 0 3.0101 1.7789 -4.9103 C 0 0 0 0 0 0 1.8837 1.0396 -4.5027 C 0 0 0 0 0 0 1.6472 -0.2354 -5.0584 C 0 0 0 0 0 0 2.5352 -0.7604 -6.0191 C 0 0 0 0 0 0 3.6690 -0.0246 -6.4375 C 0 0 0 0 0 0 4.5980 -0.5785 -7.4450 N 0 3 0 0 0 0 5.5671 0.0986 -7.7717 O 0 0 0 0 0 0 4.3550 -1.6893 -7.9053 O 0 5 0 0 0 0 0.8007 1.7408 -3.2928 S 0 0 0 0 0 0 -0.7036 0.7187 -3.2056 C 0 0 0 0 0 0 -1.7184 1.3919 -2.2614 C 0 0 1 0 0 0 -2.0386 2.3448 -2.6876 H 0 0 0 0 0 0 -2.9420 0.5150 -2.0074 C 0 0 0 0 0 0 -2.8139 -0.6935 -1.8326 O 0 0 0 0 0 0 -4.0622 1.1933 -1.7616 N 0 0 0 0 0 0 -4.6488 1.1618 -0.4339 C 0 0 0 0 0 0 -3.9752 2.4018 0.1567 C 0 0 0 0 0 0 -2.9346 2.1398 0.7986 O 0 0 0 0 0 0 -0.8037 0.7960 -0.5362 H 0 0 0 0 0 0 -0.3984 2.3528 -0.9880 H 0 0 0 0 0 0 4.7554 1.8323 -6.1746 H 0 0 0 0 0 0 3.1980 2.7559 -4.4882 H 0 0 0 0 0 0 0.7969 -0.8301 -4.7635 H 0 0 0 0 0 0 2.3442 -1.7384 -6.4382 H 0 0 0 0 0 0 -0.4383 -0.2808 -2.8560 H 0 0 0 0 0 0 -1.1332 0.6118 -4.2031 H 0 0 0 0 0 0 -4.0271 2.1973 -1.9522 H 0 0 0 0 0 0 -5.7291 1.3002 -0.4763 H 0 0 0 0 0 0 -4.4236 0.2578 0.1361 H 0 0 0 0 0 0 -4.0676 3.4159 -0.5657 O 0 5 0 0 0 0 -1.1215 1.6583 -0.9417 N 0 3 0 0 0 0 -1.8740 1.9863 -0.2951 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 21 32 1 0 0 0 32 33 1 0 0 0 M CHG 4 7 1 9 -1 31 -1 32 1 M END > ZINC02381661 > 12_R_32_11_14_13 > -130.622 > 0.000141092 > 1 > 12_R_32_11_14_13 > 12_R_32_11_14_13 > ZINC02381661-577 $$$$ ZINC02384779 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 2.8322 9.7092 -0.0075 C 0 0 0 0 0 0 1.7394 8.4660 -0.7479 S 0 0 0 0 0 0 1.1687 7.6022 0.7359 C 0 0 0 0 0 0 0.1631 6.4840 0.4264 C 0 0 0 0 0 0 -0.3068 5.7107 1.6770 C 0 0 1 0 0 0 -0.4846 6.4152 2.4910 H 0 0 0 0 0 0 -1.6279 4.9720 1.4356 C 0 0 0 0 0 0 -2.5712 5.1505 2.1972 O 0 0 0 0 0 0 -1.6104 4.0279 0.4863 N 0 0 0 0 0 0 -1.8539 2.6261 0.8250 C 0 0 1 0 0 0 -2.6020 2.5067 1.6119 H 0 0 0 0 0 0 -2.2247 1.8244 -0.4385 C 0 0 0 0 0 0 -3.5439 2.2315 -1.0738 C 0 0 0 0 0 0 -4.7597 1.9686 -0.4086 C 0 0 0 0 0 0 -5.9840 2.3514 -0.9902 C 0 0 0 0 0 0 -5.9966 2.9979 -2.2421 C 0 0 0 0 0 0 -4.7858 3.2601 -2.9095 C 0 0 0 0 0 0 -3.5615 2.8788 -2.3274 C 0 0 0 0 0 0 -7.1757 3.3737 -2.8140 O 0 0 0 0 0 0 -0.4591 2.1974 1.3132 C 0 0 0 0 0 0 0.4780 2.5822 0.5675 O 0 0 0 0 0 0 0.2714 4.1300 2.8460 H 0 0 0 0 0 0 0.8025 3.9888 1.4148 H 0 0 0 0 0 0 3.6422 9.2320 0.5442 H 0 0 0 0 0 0 3.2705 10.3326 -0.7875 H 0 0 0 0 0 0 2.2763 10.3545 0.6730 H 0 0 0 0 0 0 0.7170 8.3353 1.4061 H 0 0 0 0 0 0 2.0434 7.1983 1.2465 H 0 0 0 0 0 0 0.5852 5.7956 -0.3084 H 0 0 0 0 0 0 -0.7007 6.9409 -0.0617 H 0 0 0 0 0 0 -0.7890 4.0223 -0.1055 H 0 0 0 0 0 0 -1.4288 1.8914 -1.1826 H 0 0 0 0 0 0 -2.2927 0.7665 -0.1809 H 0 0 0 0 0 0 -4.7557 1.4781 0.5540 H 0 0 0 0 0 0 -6.9042 2.1452 -0.4645 H 0 0 0 0 0 0 -4.7964 3.7560 -3.8690 H 0 0 0 0 0 0 -2.6383 3.0882 -2.8472 H 0 0 0 0 0 0 -7.9296 3.1643 -2.2859 H 0 0 0 0 0 0 -0.3156 2.2281 2.5515 O 0 5 0 0 0 0 0.6944 4.7253 2.1326 N 0 3 0 0 0 0 1.5849 5.0780 2.4219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 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 6 1 0 0 0 5 7 1 0 0 0 5 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 23 40 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC02384779 > 5_S_40_7_4_6 > 10_S_9_20_12_11 > -130.591 > 4.72255e-05 > 1 > 5_S_40_7_4_6 > 10_S_9_20_12_11 > 5_S_40_7_4_6 > 10_S_9_20_12_11 > ZINC02384779-578 $$$$ ZINC02384941 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.9791 0.7620 -1.8657 C 0 0 0 0 0 0 -2.2477 0.6926 -3.2465 C 0 0 0 0 0 0 -1.3056 1.1835 -4.1722 C 0 0 0 0 0 0 -0.0976 1.7425 -3.7155 C 0 0 0 0 0 0 0.1701 1.8137 -2.3347 C 0 0 0 0 0 0 -0.7704 1.3238 -1.4040 C 0 0 0 0 0 0 -0.4878 1.4043 0.0874 C 0 0 0 0 0 0 -1.4157 2.3643 0.8596 C 0 0 1 0 0 0 -2.4639 2.0670 0.7829 H 0 0 0 0 0 0 -0.9656 2.4499 2.3270 C 0 0 0 0 0 0 0.1638 2.9745 2.4830 O 0 0 0 0 0 0 -1.1813 3.7458 0.4505 N 0 0 0 0 0 0 -2.1191 4.6815 0.6412 C 0 0 0 0 0 0 -3.2658 4.5787 0.2155 O 0 0 0 0 0 0 -1.7230 5.8315 1.5835 C 0 0 1 0 0 0 -0.8511 6.3480 1.1803 H 0 0 0 0 0 0 -2.8535 6.8405 1.8602 C 0 0 0 0 0 0 -2.5341 7.3668 3.2586 C 0 0 0 0 0 0 -1.9008 6.1667 3.9723 C 0 0 0 0 0 0 -1.5556 1.1223 -5.5110 O 0 0 0 0 0 0 -2.7075 0.3893 -1.1603 H 0 0 0 0 0 0 -3.1802 0.2632 -3.5806 H 0 0 0 0 0 0 0.6239 2.1187 -4.4256 H 0 0 0 0 0 0 1.0988 2.2479 -1.9951 H 0 0 0 0 0 0 -0.5939 0.4000 0.4998 H 0 0 0 0 0 0 0.5590 1.6724 0.2422 H 0 0 0 0 0 0 -0.2616 3.9612 0.8193 H 0 0 0 0 0 0 -2.9020 7.6294 1.1087 H 0 0 0 0 0 0 -3.8291 6.3501 1.8829 H 0 0 0 0 0 0 -3.4127 7.7521 3.7784 H 0 0 0 0 0 0 -1.8091 8.1793 3.1872 H 0 0 0 0 0 0 -2.6493 5.6077 4.5368 H 0 0 0 0 0 0 -1.1132 6.4651 4.6652 H 0 0 0 0 0 0 -2.3956 0.7432 -5.7154 H 0 0 0 0 0 0 -1.8915 2.7006 3.1272 O 0 5 0 0 0 0 -1.3792 5.2881 2.9146 N 0 3 0 0 0 0 -0.4031 5.0241 2.9918 H 0 0 0 0 0 0 -1.8163 4.3520 2.9978 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 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 2 0 0 0 10 35 1 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 15 36 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 19 33 1 0 0 0 19 36 1 0 0 0 20 34 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC02384941 > 8_S_12_10_7_9 > 15_R_36_13_17_16 > -107.154 > 9.63478e-05 > 1 > 8_S_12_10_7_9 > 15_R_36_13_17_16 > 8_S_12_10_7_9 > 15_R_36_13_17_16 > ZINC02384941-579 $$$$ ZINC02384943 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -2.1938 0.4386 -0.6346 C 0 0 0 0 0 0 -1.0103 0.3343 0.3471 C 0 0 0 0 0 0 -1.4886 0.6770 1.7714 C 0 0 0 0 0 0 0.1864 1.2217 -0.0938 C 0 0 1 0 0 0 -0.0488 2.2857 -0.0086 H 0 0 0 0 0 0 1.4538 0.8667 0.7045 C 0 0 0 0 0 0 2.0125 -0.2140 0.4810 O 0 0 0 0 0 0 1.9452 1.8057 1.5058 N 0 0 0 0 0 0 3.2476 1.8220 2.1611 C 0 0 1 0 0 0 3.6488 0.8083 2.1960 H 0 0 0 0 0 0 4.2842 2.7470 1.4509 C 0 0 0 0 0 0 4.2571 2.7791 -0.0744 C 0 0 0 0 0 0 4.6875 1.8154 -0.7544 O 0 0 0 0 0 0 2.9786 2.2700 3.5989 C 0 0 0 0 0 0 1.9515 2.9694 3.7872 O 0 0 0 0 0 0 0.6202 0.8511 -1.4351 N 0 0 0 0 0 0 1.0758 1.7489 -2.3109 C 0 0 0 0 0 0 0.5827 2.8642 -2.4642 O 0 0 0 0 0 0 2.3181 1.3578 -3.1079 C 0 0 1 0 0 0 2.7228 0.4007 -2.7734 H 0 0 0 0 0 0 2.0860 1.3668 -4.6285 C 0 0 0 0 0 0 3.4386 1.7968 -5.2000 C 0 0 0 0 0 0 4.0200 2.7294 -4.1303 C 0 0 0 0 0 0 -1.9222 0.0951 -1.6326 H 0 0 0 0 0 0 -3.0358 -0.1690 -0.3027 H 0 0 0 0 0 0 -2.5394 1.4692 -0.7225 H 0 0 0 0 0 0 -0.6866 -0.7084 0.3587 H 0 0 0 0 0 0 -1.8123 1.7160 1.8431 H 0 0 0 0 0 0 -2.3238 0.0453 2.0737 H 0 0 0 0 0 0 -0.6972 0.5334 2.5094 H 0 0 0 0 0 0 1.3755 2.5665 1.8609 H 0 0 0 0 0 0 4.1349 3.7728 1.7902 H 0 0 0 0 0 0 5.2869 2.4742 1.7773 H 0 0 0 0 0 0 1.1586 -0.0049 -1.3676 H 0 0 0 0 0 0 1.7597 0.3963 -5.0031 H 0 0 0 0 0 0 1.3248 2.0997 -4.9046 H 0 0 0 0 0 0 3.3582 2.2728 -6.1780 H 0 0 0 0 0 0 4.0828 0.9226 -5.3072 H 0 0 0 0 0 0 3.8037 3.7745 -4.3556 H 0 0 0 0 0 0 5.1004 2.6234 -4.0221 H 0 0 0 0 0 0 3.7327 3.7513 -0.6650 O 0 5 0 0 0 0 3.7810 1.9052 4.4830 O 0 5 0 0 0 0 3.3392 2.3801 -2.8804 N 0 3 0 0 0 0 3.9785 2.0878 -2.1111 H 0 0 0 0 0 0 2.9278 3.1887 -2.4129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 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 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 3 41 -1 42 -1 43 1 M END > ZINC02384943 > 4_S_16_6_2_5 > 9_S_8_14_11_10 > 19_R_43_17_21_20 > -162.709 > 0.000100723 > 1 > 4_S_16_6_2_5 > 9_S_8_14_11_10 > 19_R_43_17_21_20 > 4_S_16_6_2_5 > 9_S_8_14_11_10 > 19_R_43_17_21_20 > ZINC02384943-580 $$$$ ZINC02384984 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1678 3.5996 -3.0392 C 0 0 0 0 0 0 -0.8386 3.6633 -4.0228 C 0 0 0 0 0 0 -1.4001 2.4774 -4.5301 C 0 0 0 0 0 0 -0.9484 1.2406 -4.0388 C 0 0 0 0 0 0 0.0626 1.1399 -3.0353 C 0 0 0 0 0 0 0.6129 2.3525 -2.5542 C 0 0 0 0 0 0 0.2841 -0.2744 -2.7450 C 0 0 0 0 0 0 -0.5439 -0.9597 -3.5641 C 0 0 0 0 0 0 -1.2779 -0.0684 -4.3190 N 0 0 0 0 0 0 -1.9490 -0.3635 -5.0181 H 0 0 0 0 0 0 1.2014 -0.8802 -1.7298 C 0 0 0 0 0 0 0.5570 -1.1315 -0.3503 C 0 0 1 0 0 0 -0.1029 -1.9998 -0.4103 H 0 0 0 0 0 0 1.5707 -1.3196 0.7613 C 0 0 0 0 0 0 2.4944 -0.5220 0.8957 O 0 0 0 0 0 0 1.1970 -2.2001 1.6789 N 0 0 0 0 0 0 1.1626 -2.0232 3.1196 C 0 0 1 0 0 0 2.0927 -2.3355 3.5965 H 0 0 0 0 0 0 0.7321 -0.5729 3.4981 C 0 0 0 0 0 0 -0.4693 -0.1788 2.8193 O 0 0 0 0 0 0 0.0071 -2.9687 3.4749 C 0 0 0 0 0 0 -0.9515 -2.9569 2.6556 O 0 0 0 0 0 0 0.3487 0.8280 0.1035 H 0 0 0 0 0 0 -1.0795 0.1438 -0.4332 H 0 0 0 0 0 0 0.6070 4.5131 -2.6629 H 0 0 0 0 0 0 -1.1726 4.6214 -4.3950 H 0 0 0 0 0 0 -2.1659 2.5220 -5.2907 H 0 0 0 0 0 0 1.4008 2.3285 -1.8156 H 0 0 0 0 0 0 -0.6217 -2.0386 -3.5996 H 0 0 0 0 0 0 2.0737 -0.2289 -1.6492 H 0 0 0 0 0 0 1.5809 -1.8252 -2.1217 H 0 0 0 0 0 0 0.3792 -2.7947 1.5096 H 0 0 0 0 0 0 0.5580 -0.5238 4.5751 H 0 0 0 0 0 0 1.5310 0.1393 3.2902 H 0 0 0 0 0 0 -1.0937 -0.8763 3.0515 H 0 0 0 0 0 0 0.0891 -3.6447 4.5113 O 0 5 0 0 0 0 -0.2427 0.0132 0.1082 N 0 3 0 0 0 0 -0.4609 -0.1582 1.0988 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 37 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 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 23 37 1 0 0 0 24 37 1 0 0 0 37 38 1 0 0 0 M CHG 2 36 -1 37 1 M END > ZINC02384984 > 12_S_37_14_11_13 > 17_S_16_21_19_18 > -113.67 > 7.3453e-05 > 1 > 12_S_37_14_11_13 > 17_S_16_21_19_18 > 12_S_37_14_11_13 > 17_S_16_21_19_18 > ZINC02384984-581 $$$$ ZINC02385592 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 3.8322 2.5969 -0.3963 C 0 0 0 0 0 0 3.2358 1.8061 -1.5802 C 0 0 0 0 0 0 4.0810 0.5403 -1.8045 C 0 0 0 0 0 0 3.2349 2.6380 -2.8805 C 0 0 0 0 0 0 1.9289 1.2996 -1.2740 O 0 0 0 0 0 0 0.8503 2.0720 -1.0104 C 0 0 0 0 0 0 0.8425 3.3011 -0.9762 O 0 0 0 0 0 0 -0.2179 1.2255 -0.7697 N 0 0 0 0 0 0 -1.5530 1.5805 -0.4526 C 0 0 0 0 0 0 -2.1333 2.8127 -0.8349 C 0 0 0 0 0 0 -3.4697 3.1026 -0.5021 C 0 0 0 0 0 0 -4.2402 2.1671 0.2182 C 0 0 0 0 0 0 -3.6721 0.9286 0.5808 C 0 0 0 0 0 0 -2.3378 0.6358 0.2405 C 0 0 0 0 0 0 -5.6650 2.5033 0.6254 C 0 0 0 0 0 0 -5.7127 3.6780 1.6280 C 0 0 1 0 0 0 -5.4568 4.6190 1.1384 H 0 0 0 0 0 0 -7.0361 3.7658 2.3532 C 0 0 0 0 0 0 -7.3695 2.7523 3.0040 O 0 0 0 0 0 0 -4.8463 4.3020 3.3176 H 0 0 0 0 0 0 -5.2914 2.7294 3.2804 H 0 0 0 0 0 0 3.8096 2.0120 0.5235 H 0 0 0 0 0 0 4.8706 2.8682 -0.5884 H 0 0 0 0 0 0 3.2925 3.5254 -0.2093 H 0 0 0 0 0 0 3.6854 -0.0614 -2.6237 H 0 0 0 0 0 0 5.1143 0.7885 -2.0495 H 0 0 0 0 0 0 4.0972 -0.0899 -0.9146 H 0 0 0 0 0 0 2.6762 3.5678 -2.7730 H 0 0 0 0 0 0 4.2490 2.9106 -3.1737 H 0 0 0 0 0 0 2.7916 2.0820 -3.7071 H 0 0 0 0 0 0 0.0263 0.2483 -0.7736 H 0 0 0 0 0 0 -1.5714 3.5445 -1.3975 H 0 0 0 0 0 0 -3.8965 4.0469 -0.8111 H 0 0 0 0 0 0 -4.2555 0.1906 1.1146 H 0 0 0 0 0 0 -1.9197 -0.3202 0.5219 H 0 0 0 0 0 0 -6.2366 2.7665 -0.2659 H 0 0 0 0 0 0 -6.1470 1.6097 1.0275 H 0 0 0 0 0 0 -7.5245 4.9037 2.4468 O 0 5 0 0 0 0 -4.8225 3.4622 2.7604 N 0 3 0 0 0 0 -3.8982 3.2032 2.4596 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 21 39 1 0 0 0 39 40 1 0 0 0 M CHG 2 38 -1 39 1 M END > ZINC02385592 > 16_S_39_18_15_17 > -102.881 > 8.75121e-05 > 1 > 16_S_39_18_15_17 > 16_S_39_18_15_17 > ZINC02385592-582 $$$$ ZINC02385633 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -9.6269 6.9085 -2.1390 C 0 0 0 0 0 0 -8.7769 5.8843 -1.9684 C 0 0 0 0 0 0 -7.8655 5.3407 -3.0479 C 0 0 0 0 0 0 -6.5090 5.4751 -2.6639 O 0 0 0 0 0 0 -5.5588 5.0473 -3.4960 C 0 0 0 0 0 0 -5.7563 4.5346 -4.5952 O 0 0 0 0 0 0 -4.3333 5.2797 -2.9114 N 0 0 0 0 0 0 -3.0752 4.9095 -3.5427 C 0 0 0 0 0 0 -1.8655 5.4618 -2.7649 C 0 0 0 0 0 0 -0.5501 5.1211 -3.4904 C 0 0 0 0 0 0 0.6783 5.6545 -2.7326 C 0 0 0 0 0 0 0.7413 5.1404 -1.2798 C 0 0 0 0 0 0 -0.5815 5.4852 -0.5592 C 0 0 0 0 0 0 -1.8183 4.9557 -1.3068 C 0 0 0 0 0 0 1.1182 3.6385 -1.2210 C 0 0 0 0 0 0 1.4714 3.1061 0.1918 C 0 0 1 0 0 0 0.7074 3.3681 0.9234 H 0 0 0 0 0 0 1.7156 1.6157 0.2340 C 0 0 0 0 0 0 2.3543 1.1354 -0.7223 O 0 0 0 0 0 0 2.9124 3.0557 1.5271 H 0 0 0 0 0 0 3.4299 3.1236 -0.0153 H 0 0 0 0 0 0 -10.2537 7.2525 -1.3290 H 0 0 0 0 0 0 -9.7094 7.4187 -3.0882 H 0 0 0 0 0 0 -8.7174 5.3955 -1.0065 H 0 0 0 0 0 0 -8.0412 5.8746 -3.9833 H 0 0 0 0 0 0 -8.1024 4.2894 -3.2186 H 0 0 0 0 0 0 -4.3467 5.7065 -1.9994 H 0 0 0 0 0 0 -3.0665 5.2884 -4.5668 H 0 0 0 0 0 0 -3.0211 3.8214 -3.6125 H 0 0 0 0 0 0 -1.9552 6.5494 -2.7417 H 0 0 0 0 0 0 -0.5644 5.5429 -4.4964 H 0 0 0 0 0 0 -0.4664 4.0412 -3.6209 H 0 0 0 0 0 0 0.6414 6.7450 -2.7286 H 0 0 0 0 0 0 1.5885 5.3900 -3.2728 H 0 0 0 0 0 0 1.5386 5.6985 -0.7887 H 0 0 0 0 0 0 -0.5873 5.1192 0.4666 H 0 0 0 0 0 0 -0.6671 6.5701 -0.4793 H 0 0 0 0 0 0 -2.7138 5.2670 -0.7687 H 0 0 0 0 0 0 -1.8280 3.8651 -1.2927 H 0 0 0 0 0 0 1.9537 3.4521 -1.8984 H 0 0 0 0 0 0 0.3016 3.0355 -1.6201 H 0 0 0 0 0 0 1.5732 1.1064 1.3607 O 0 5 0 0 0 0 2.7846 3.5347 0.6455 N 0 3 0 0 0 0 2.8663 4.5325 0.7190 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 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 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 43 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 20 43 1 0 0 0 21 43 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC02385633 > 16_S_43_18_15_17 > -101.644 > 6.1192e-05 > 1 > 16_S_43_18_15_17 > 16_S_43_18_15_17 > ZINC02385633-583 $$$$ ZINC02387019 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.5991 -1.0126 -1.2895 C 0 0 0 0 0 0 -0.4303 -1.6530 -0.7836 O 0 0 0 0 0 0 0.7670 -1.4168 -1.4390 C 0 0 0 0 0 0 0.8933 -0.5560 -2.5601 C 0 0 0 0 0 0 2.1424 -0.3335 -3.1809 C 0 0 0 0 0 0 3.2864 -0.9808 -2.6653 C 0 0 0 0 0 0 3.1770 -1.8366 -1.5557 C 0 0 0 0 0 0 1.9283 -2.0679 -0.9520 C 0 0 0 0 0 0 1.8836 -2.9046 0.1355 O 0 0 0 0 0 0 1.1144 -4.0530 -0.0151 C 0 0 2 0 0 0 0.4471 -3.9918 -0.8807 H 0 0 0 0 0 0 0.3563 -4.2352 1.3028 C 0 0 2 0 0 0 1.0817 -4.4108 2.1002 H 0 0 0 0 0 0 -0.5433 -5.4496 1.1242 C 0 0 1 0 0 0 -1.2360 -5.3013 0.2915 H 0 0 0 0 0 0 0.3257 -6.6878 0.8647 C 0 0 2 0 0 0 0.9543 -6.9149 1.7288 H 0 0 0 0 0 0 1.2103 -6.4101 -0.3841 C 0 0 1 0 0 0 0.5675 -6.3201 -1.2631 H 0 0 0 0 0 0 1.9189 -5.1785 -0.1790 O 0 0 0 0 0 0 2.2772 -7.4897 -0.6408 C 0 0 0 0 0 0 2.7136 -7.3772 -1.9794 O 0 0 0 0 0 0 -0.6121 -7.7279 0.6648 O 0 0 0 0 0 0 -1.2940 -5.6131 2.3075 O 0 0 0 0 0 0 0.1694 -2.3394 2.0059 H 0 0 0 0 0 0 -0.9337 -2.7188 0.8471 H 0 0 0 0 0 0 2.2083 0.5706 -4.3434 C 0 0 0 0 0 0 3.3143 0.8901 -5.0454 C 0 0 0 0 0 0 3.2987 1.7832 -6.1718 N 0 3 0 0 0 0 2.2339 2.2848 -6.5200 O 0 0 0 0 0 0 4.3627 2.0036 -6.7366 O 0 5 0 0 0 0 -1.5133 0.0742 -1.2411 H 0 0 0 0 0 0 -1.8066 -1.3116 -2.3184 H 0 0 0 0 0 0 -2.4624 -1.2976 -0.6882 H 0 0 0 0 0 0 0.0354 -0.0427 -2.9677 H 0 0 0 0 0 0 4.2621 -0.8361 -3.1065 H 0 0 0 0 0 0 4.0598 -2.3281 -1.1715 H 0 0 0 0 0 0 3.1171 -7.3918 0.0490 H 0 0 0 0 0 0 1.8597 -8.4886 -0.5083 H 0 0 0 0 0 0 3.4416 -7.9653 -2.1283 H 0 0 0 0 0 0 -0.1625 -8.5404 0.4693 H 0 0 0 0 0 0 -1.6442 -6.5026 2.2637 H 0 0 0 0 0 0 1.2730 1.0143 -4.6540 H 0 0 0 0 0 0 4.3082 0.5185 -4.8422 H 0 0 0 0 0 0 -0.4462 -3.0609 1.6629 N 0 3 0 0 0 0 -1.0952 -3.3754 2.3743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 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 35 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 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 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 45 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 45 46 1 0 0 0 M CHG 3 29 1 31 -1 45 1 M END > ZINC02387019 > 10_R_9_20_12_11 > 12_S_45_10_14_13 > 14_S_24_16_12_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > 21.0053 > 8.39444e-05 > 1 > 10_R_9_20_12_11 > 12_S_45_10_14_13 > 14_S_24_16_12_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > 10_R_9_20_12_11 > 12_S_45_10_14_13 > 14_S_24_16_12_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > ZINC02387019-584 $$$$ ZINC02387116 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.2566 3.6590 -0.0887 C 0 0 0 0 0 0 -0.5170 2.3493 -0.0366 C 0 0 0 0 0 0 0.1034 1.2929 0.0799 O 0 0 0 0 0 0 -1.8519 2.4456 -0.1293 N 0 0 0 0 0 0 -2.8259 1.4085 -0.1417 C 0 0 0 0 0 0 -2.6184 0.1460 0.4657 C 0 0 0 0 0 0 -3.6368 -0.8271 0.4556 C 0 0 0 0 0 0 -4.8758 -0.5488 -0.1495 C 0 0 0 0 0 0 -5.0957 0.7060 -0.7489 C 0 0 0 0 0 0 -4.0766 1.6776 -0.7448 C 0 0 0 0 0 0 -4.3871 3.2380 -1.5035 S 0 0 0 0 0 0 -5.5083 4.0742 -0.3384 C 0 0 0 0 0 0 -5.3467 5.6071 -0.4373 C 0 0 1 0 0 0 -4.9551 5.8943 -1.4136 H 0 0 0 0 0 0 -6.6792 6.3532 -0.2624 C 0 0 0 0 0 0 -6.7803 7.1011 0.7435 O 0 0 0 0 0 0 -4.4846 6.1316 0.6087 N 0 0 0 0 0 0 -3.1757 5.9882 0.8007 C 0 0 0 0 0 0 -2.4547 5.2729 0.1074 O 0 0 0 0 0 0 -2.5778 6.7597 1.9670 C 0 0 0 0 0 0 -5.8572 -1.4966 -0.1460 O 0 0 0 0 0 0 -0.0405 4.2430 -0.9601 H 0 0 0 0 0 0 0.0586 4.2486 0.8062 H 0 0 0 0 0 0 1.3284 3.4712 -0.1492 H 0 0 0 0 0 0 -2.2201 3.3853 -0.2826 H 0 0 0 0 0 0 -1.6864 -0.0903 0.9558 H 0 0 0 0 0 0 -3.4667 -1.7865 0.9213 H 0 0 0 0 0 0 -6.0401 0.9412 -1.2164 H 0 0 0 0 0 0 -6.5257 3.7736 -0.5936 H 0 0 0 0 0 0 -5.3289 3.7283 0.6795 H 0 0 0 0 0 0 -5.0650 6.7639 1.1658 H 0 0 0 0 0 0 -1.5021 6.5945 2.0245 H 0 0 0 0 0 0 -2.7576 7.8275 1.8437 H 0 0 0 0 0 0 -3.0289 6.4349 2.9044 H 0 0 0 0 0 0 -6.6612 -1.1977 -0.5428 H 0 0 0 0 0 0 -7.5731 6.1527 -1.1088 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 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 21 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 36 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 20 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC02387116 > 13_R_17_12_15_14 > -62.8195 > 0.000125302 > 1 > 13_R_17_12_15_14 > 13_R_17_12_15_14 > ZINC02387116-585 $$$$ ZINC02387196 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.7876 -0.3480 -0.1814 C 0 0 0 0 0 0 2.6247 1.1488 0.0261 C 0 0 0 0 0 0 3.6858 1.9550 0.2237 C 0 0 0 0 0 0 3.5499 3.4157 0.4269 C 0 0 0 0 0 0 4.5200 4.1439 0.6143 O 0 0 0 0 0 0 2.2747 3.9112 0.3986 O 0 0 0 0 0 0 1.1641 3.1217 0.1978 C 0 0 0 0 0 0 1.2720 1.7274 0.0076 C 0 0 0 0 0 0 0.1018 0.9641 -0.1940 C 0 0 0 0 0 0 -1.1629 1.5837 -0.2015 C 0 0 0 0 0 0 -1.2787 2.9826 -0.0071 C 0 0 0 0 0 0 -0.1035 3.7359 0.1855 C 0 0 0 0 0 0 -2.4695 3.6817 -0.0036 O 0 0 0 0 0 0 -3.6692 2.9692 0.0053 C 0 0 1 0 0 0 -3.6623 2.2532 0.8313 H 0 0 0 0 0 0 -4.8036 3.9960 0.1745 C 0 0 2 0 0 0 -5.7477 3.4561 0.2722 H 0 0 0 0 0 0 -4.8268 4.8820 -1.0704 C 0 0 1 0 0 0 -3.8904 5.4376 -1.1711 H 0 0 0 0 0 0 -5.0478 4.0394 -2.3296 C 0 0 2 0 0 0 -6.0163 3.5353 -2.3017 H 0 0 0 0 0 0 -3.9019 2.9976 -2.4003 C 0 0 1 0 0 0 -2.9441 3.5092 -2.5194 H 0 0 0 0 0 0 -3.9202 2.2589 -1.1728 O 0 0 0 0 0 0 -4.0710 1.9631 -3.5272 C 0 0 0 0 0 0 -2.8575 1.2540 -3.6735 O 0 0 0 0 0 0 -5.0292 4.9796 -3.3875 O 0 0 0 0 0 0 -5.8755 5.8130 -0.9121 O 0 0 0 0 0 0 -4.7955 4.3811 2.2078 H 0 0 0 0 0 0 -3.6747 5.2312 1.3171 H 0 0 0 0 0 0 2.3944 -0.6459 -1.1539 H 0 0 0 0 0 0 3.8373 -0.6424 -0.1445 H 0 0 0 0 0 0 2.2602 -0.9039 0.5944 H 0 0 0 0 0 0 4.6882 1.5533 0.2401 H 0 0 0 0 0 0 0.1604 -0.1023 -0.3550 H 0 0 0 0 0 0 -2.0224 0.9557 -0.3834 H 0 0 0 0 0 0 -0.1627 4.8053 0.3236 H 0 0 0 0 0 0 -4.8930 1.2763 -3.3195 H 0 0 0 0 0 0 -4.2885 2.4584 -4.4744 H 0 0 0 0 0 0 -2.9449 0.6097 -4.3626 H 0 0 0 0 0 0 -5.1111 4.5357 -4.2217 H 0 0 0 0 0 0 -6.0150 6.1796 -1.7856 H 0 0 0 0 0 0 -4.6158 4.8653 1.3433 N 0 3 0 0 0 0 -5.2732 5.6251 1.2006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 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 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 30 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC02387196 > 14_S_13_24_16_15 > 16_S_43_14_18_17 > 18_S_28_20_16_19 > 20_R_27_22_18_21 > 22_S_24_20_25_23 > 22.3752 > 0.000126555 > 1 > 14_S_13_24_16_15 > 16_S_43_14_18_17 > 18_S_28_20_16_19 > 20_R_27_22_18_21 > 22_S_24_20_25_23 > 14_S_13_24_16_15 > 16_S_43_14_18_17 > 18_S_28_20_16_19 > 20_R_27_22_18_21 > 22_S_24_20_25_23 > ZINC02387196-586 $$$$ ZINC02389632 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 3.6024 3.7144 0.2272 C 0 0 0 0 0 0 2.2839 3.4060 0.6547 O 0 0 0 0 0 0 1.8014 2.1409 0.3991 C 0 0 0 0 0 0 0.4787 1.8681 0.8014 C 0 0 0 0 0 0 -0.0977 0.6022 0.5787 C 0 0 0 0 0 0 0.6443 -0.4129 -0.0568 C 0 0 0 0 0 0 1.9726 -0.1522 -0.4536 C 0 0 0 0 0 0 2.5476 1.1145 -0.2322 C 0 0 0 0 0 0 0.0203 -1.7809 -0.2746 C 0 0 0 0 0 0 0.5608 -2.4531 -1.3976 O 0 0 0 0 0 0 0.1516 -3.6929 -1.6697 C 0 0 0 0 0 0 -0.7066 -4.3041 -1.0325 O 0 0 0 0 0 0 0.8503 -4.1503 -2.7553 N 0 0 0 0 0 0 0.8917 -5.4947 -3.3062 C 0 0 1 0 0 0 0.8095 -6.2037 -2.4807 H 0 0 0 0 0 0 -0.2691 -5.7189 -4.3107 C 0 0 0 0 0 0 -0.5649 -7.1879 -4.6468 C 0 0 0 0 0 0 -1.7187 -7.5709 -4.8227 O 0 0 0 0 0 0 0.4530 -8.0243 -4.7866 N 0 0 0 0 0 0 2.2965 -5.6306 -3.9110 C 0 0 0 0 0 0 2.9523 -4.5772 -4.0897 O 0 0 0 0 0 0 3.8314 4.7485 0.4838 H 0 0 0 0 0 0 4.3399 3.0810 0.7219 H 0 0 0 0 0 0 3.7050 3.6126 -0.8541 H 0 0 0 0 0 0 -0.0989 2.6414 1.2854 H 0 0 0 0 0 0 -1.1128 0.4121 0.8950 H 0 0 0 0 0 0 2.5551 -0.9253 -0.9360 H 0 0 0 0 0 0 3.5644 1.2682 -0.5587 H 0 0 0 0 0 0 0.1777 -2.3811 0.6228 H 0 0 0 0 0 0 -1.0569 -1.6692 -0.4065 H 0 0 0 0 0 0 1.6314 -3.5971 -3.1019 H 0 0 0 0 0 0 -1.1871 -5.2930 -3.9058 H 0 0 0 0 0 0 -0.0660 -5.1849 -5.2393 H 0 0 0 0 0 0 1.4090 -7.6410 -4.6088 H 0 0 0 0 0 0 0.3099 -8.9880 -5.0139 H 0 0 0 0 0 0 2.6809 -6.7842 -4.2012 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 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 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02389632 > 14_S_13_20_16_15 > -96.1224 > 0.000133467 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC02389632-587 $$$$ ZINC02390894 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 0.2038 6.4919 0.4324 C 0 0 0 0 0 0 -0.0892 5.5579 1.6200 C 0 0 1 0 0 0 -0.1593 6.1550 2.5305 H 0 0 0 0 0 0 -1.4170 4.8104 1.4557 C 0 0 0 0 0 0 -2.2569 4.8582 2.3466 O 0 0 0 0 0 0 -1.5063 3.9971 0.3960 N 0 0 0 0 0 0 -1.6728 2.5554 0.5743 C 0 0 1 0 0 0 -2.3011 2.3067 1.4325 H 0 0 0 0 0 0 -2.1983 1.9096 -0.7234 C 0 0 0 0 0 0 -3.5974 2.3499 -1.1221 C 0 0 0 0 0 0 -4.7050 1.9947 -0.3241 C 0 0 0 0 0 0 -6.0020 2.4075 -0.6861 C 0 0 0 0 0 0 -6.1964 3.1764 -1.8506 C 0 0 0 0 0 0 -5.0942 3.5305 -2.6506 C 0 0 0 0 0 0 -3.7971 3.1193 -2.2879 C 0 0 0 0 0 0 -7.4473 3.5824 -2.2101 O 0 0 0 0 0 0 -0.2147 2.1225 0.8073 C 0 0 0 0 0 0 0.6029 2.6409 0.0039 O 0 0 0 0 0 0 -0.6190 7.1924 0.2787 H 0 0 0 0 0 0 1.1042 7.0824 0.6026 H 0 0 0 0 0 0 0.3396 5.9389 -0.4986 H 0 0 0 0 0 0 -0.7628 4.0958 -0.2841 H 0 0 0 0 0 0 -1.5106 2.0969 -1.5501 H 0 0 0 0 0 0 -2.2146 0.8259 -0.5991 H 0 0 0 0 0 0 -4.5614 1.4099 0.5729 H 0 0 0 0 0 0 -6.8369 2.1295 -0.0605 H 0 0 0 0 0 0 -5.2444 4.1197 -3.5433 H 0 0 0 0 0 0 -2.9584 3.3995 -2.9078 H 0 0 0 0 0 0 -8.1173 3.3033 -1.6064 H 0 0 0 0 0 0 1.8957 4.9210 2.0229 H 0 0 0 0 0 0 0.6780 3.8764 2.5018 H 0 0 0 0 0 0 0.0972 1.9841 2.0063 O 0 5 0 0 0 0 0.9843 4.5642 1.8137 N 0 3 0 0 0 0 1.0112 3.9247 1.0018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 30 33 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC02390894 > 2_S_33_4_1_3 > 7_S_6_17_9_8 > -133.343 > 0.000132361 > 1 > 2_S_33_4_1_3 > 7_S_6_17_9_8 > 2_S_33_4_1_3 > 7_S_6_17_9_8 > ZINC02390894-588 $$$$ ZINC02395838 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.9954 1.5845 0.9846 C 0 0 0 0 0 0 -0.2930 1.0248 0.4106 C 0 0 0 0 0 0 -1.2965 1.7047 -0.1933 C 0 0 0 0 0 0 -1.2701 3.2355 -0.3969 C 0 0 1 0 0 0 -0.2421 3.4992 -0.6438 H 0 0 0 0 0 0 -2.0635 3.8076 -1.5826 C 0 0 0 0 0 0 -1.7181 3.5543 -2.7336 O 0 0 0 0 0 0 -3.1830 4.4925 -1.3566 N 0 0 0 0 0 0 -3.6407 4.8857 -0.1603 C 0 0 0 0 0 0 -4.7405 5.4304 -0.1297 O 0 0 0 0 0 0 -2.8545 4.6905 0.9431 N 0 0 0 0 0 0 -1.6409 4.0676 0.8550 C 0 0 0 0 0 0 -0.8136 4.0964 1.7699 O 0 0 0 0 0 0 -3.2940 5.2141 2.2735 C 0 0 0 0 0 0 -4.5894 4.5499 2.8047 C 0 0 0 0 0 0 -4.9128 5.0420 4.2251 C 0 0 0 0 0 0 -5.0087 6.5763 4.2744 C 0 0 0 0 0 0 -3.7215 7.2364 3.7515 C 0 0 0 0 0 0 -3.3868 6.7589 2.3288 C 0 0 0 0 0 0 -2.4173 1.0387 -0.7002 N 0 0 0 0 0 0 -2.5527 -0.3599 -0.6750 N 0 0 0 0 0 0 -3.4085 -1.0224 0.1088 C 0 0 0 0 0 0 -3.6238 -2.2160 0.0099 O 0 0 0 0 0 0 -4.0064 -0.2705 1.0141 N 0 0 0 0 0 0 1.1356 2.6487 0.8097 H 0 0 0 0 0 0 1.0182 1.4205 2.0622 H 0 0 0 0 0 0 1.8480 1.0643 0.5479 H 0 0 0 0 0 0 -0.3694 -0.0471 0.5266 H 0 0 0 0 0 0 -3.7355 4.7544 -2.1580 H 0 0 0 0 0 0 -2.5534 4.9627 3.0341 H 0 0 0 0 0 0 -5.4433 4.7699 2.1640 H 0 0 0 0 0 0 -4.4799 3.4649 2.8141 H 0 0 0 0 0 0 -4.1423 4.7009 4.9181 H 0 0 0 0 0 0 -5.8498 4.6007 4.5668 H 0 0 0 0 0 0 -5.2049 6.9036 5.2961 H 0 0 0 0 0 0 -5.8587 6.9090 3.6766 H 0 0 0 0 0 0 -2.8925 7.0043 4.4217 H 0 0 0 0 0 0 -3.8297 8.3216 3.7626 H 0 0 0 0 0 0 -2.4427 7.2033 2.0110 H 0 0 0 0 0 0 -4.1511 7.1342 1.6479 H 0 0 0 0 0 0 -3.1032 1.5176 -1.2716 H 0 0 0 0 0 0 -2.0444 -0.8676 -1.3880 H 0 0 0 0 0 0 -3.7098 0.6827 1.1115 H 0 0 0 0 0 0 -4.6435 -0.7207 1.6493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 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 19 1 0 0 0 14 15 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 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02395838 > 4_S_12_6_3_5 > -56.6203 > 6.56418e-05 > 1 > 4_S_12_6_3_5 > 4_S_12_6_3_5 > ZINC02395838-589 $$$$ ZINC02401099 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 0.0944 1.3824 -0.1983 C 0 0 0 0 0 0 -0.7322 1.5811 1.0772 C 0 0 0 0 0 0 0.0596 1.2442 2.3487 C 0 0 0 0 0 0 -0.7680 1.4429 3.6265 C 0 0 0 0 0 0 0.0250 1.1046 4.8971 C 0 0 0 0 0 0 -0.8050 1.3018 6.1776 C 0 0 0 0 0 0 -0.0170 1.0425 7.4824 C 0 0 1 0 0 0 0.9416 1.5596 7.4343 H 0 0 0 0 0 0 -0.7645 1.4727 8.7457 C 0 0 0 0 0 0 -1.3080 0.1777 9.3880 C 0 0 2 0 0 0 -0.4865 -0.8297 8.8141 O 0 0 0 0 0 0 0.2341 -0.4347 7.7623 C 0 0 0 0 0 0 0.9977 -1.1373 7.1065 O 0 0 0 0 0 0 -2.7570 -0.1346 8.9715 C 0 0 0 0 0 0 -1.2022 0.1458 10.9164 C 0 0 0 0 0 0 -1.2480 1.2466 11.6910 C 0 0 0 0 0 0 -1.0361 -1.1319 11.4315 N 0 0 0 0 0 0 -0.8025 -1.3863 12.7957 N 0 0 0 0 0 0 -1.6611 -2.0166 13.6023 C 0 0 0 0 0 0 -1.4011 -2.3349 14.7488 O 0 0 0 0 0 0 -2.8339 -2.2639 13.0498 N 0 0 0 0 0 0 0.4262 0.3482 -0.2969 H 0 0 0 0 0 0 0.9793 2.0197 -0.1993 H 0 0 0 0 0 0 -0.4917 1.6279 -1.0843 H 0 0 0 0 0 0 -1.0788 2.6144 1.1230 H 0 0 0 0 0 0 -1.6265 0.9584 1.0258 H 0 0 0 0 0 0 0.4060 0.2108 2.2977 H 0 0 0 0 0 0 0.9547 1.8663 2.3949 H 0 0 0 0 0 0 -1.1146 2.4761 3.6768 H 0 0 0 0 0 0 -1.6617 0.8188 3.5793 H 0 0 0 0 0 0 0.3745 0.0732 4.8342 H 0 0 0 0 0 0 0.9191 1.7278 4.9435 H 0 0 0 0 0 0 -1.1817 2.3251 6.1908 H 0 0 0 0 0 0 -1.6833 0.6579 6.1328 H 0 0 0 0 0 0 -0.0360 1.9531 9.4001 H 0 0 0 0 0 0 -1.5516 2.2031 8.5569 H 0 0 0 0 0 0 -3.0811 -1.0991 9.3627 H 0 0 0 0 0 0 -3.4434 0.6213 9.3538 H 0 0 0 0 0 0 -2.8753 -0.1697 7.8897 H 0 0 0 0 0 0 -1.1616 1.1892 12.7664 H 0 0 0 0 0 0 -1.3789 2.2325 11.2706 H 0 0 0 0 0 0 -0.8746 -1.8951 10.7813 H 0 0 0 0 0 0 0.1197 -1.1522 13.1377 H 0 0 0 0 0 0 -2.9950 -1.8992 12.1279 H 0 0 0 0 0 0 -3.5367 -2.7208 13.6041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC02401099 > 7_S_12_9_6_8 > 10_R_11_15_9_14 > -58.7125 > 9.10291e-05 > 1 > 7_S_12_9_6_8 > 10_R_11_15_9_14 > 7_S_12_9_6_8 > 10_R_11_15_9_14 > ZINC02401099-590 $$$$ ZINC02402699 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -3.6976 1.6981 10.4385 C 0 0 0 0 0 0 -2.7917 2.7556 9.7824 C 0 0 1 0 0 0 -3.3171 3.7121 9.8098 H 0 0 0 0 0 0 -1.4575 2.9449 10.5050 C 0 0 0 0 0 0 -0.3692 2.6173 10.0272 O 0 0 0 0 0 0 -1.6410 3.4876 11.7135 O 0 0 0 0 0 0 -0.5145 3.7320 12.5364 C 0 0 0 0 0 0 -2.5368 2.4255 8.3862 N 0 0 0 0 0 0 -3.3003 2.8135 7.3661 C 0 0 0 0 0 0 -4.3517 3.4297 7.5008 O 0 0 0 0 0 0 -2.7987 2.4680 6.1799 N 0 0 0 0 0 0 -3.4532 2.7780 4.9187 C 0 0 0 0 0 0 -2.5520 2.4791 3.7342 C 0 0 0 0 0 0 -3.0113 1.6528 2.6853 C 0 0 0 0 0 0 -2.1727 1.3716 1.5878 C 0 0 0 0 0 0 -0.8758 1.9170 1.5432 C 0 0 0 0 0 0 -0.4116 2.7491 2.5800 C 0 0 0 0 0 0 -1.2514 3.0287 3.6770 C 0 0 0 0 0 0 0.1725 1.5682 0.1341 S 0 0 0 0 0 0 0.3814 0.1191 0.0267 O 0 0 0 0 0 0 1.3027 2.5059 0.1434 O 0 0 0 0 0 0 -0.8013 2.0198 -1.1833 N 0 0 0 0 0 0 -4.6538 1.6260 9.9190 H 0 0 0 0 0 0 -3.2337 0.7113 10.4286 H 0 0 0 0 0 0 -3.9126 1.9540 11.4766 H 0 0 0 0 0 0 0.0149 2.8040 12.7563 H 0 0 0 0 0 0 0.1784 4.4214 12.0521 H 0 0 0 0 0 0 -0.8324 4.1750 13.4801 H 0 0 0 0 0 0 -1.6461 1.9838 8.2166 H 0 0 0 0 0 0 -1.9373 1.9507 6.1287 H 0 0 0 0 0 0 -3.7280 3.8346 4.8925 H 0 0 0 0 0 0 -4.3826 2.2100 4.8496 H 0 0 0 0 0 0 -4.0052 1.2293 2.7176 H 0 0 0 0 0 0 -2.5097 0.7394 0.7787 H 0 0 0 0 0 0 0.5835 3.1672 2.5274 H 0 0 0 0 0 0 -0.8972 3.6719 4.4703 H 0 0 0 0 0 0 -0.8275 3.0356 -1.2324 H 0 0 0 0 0 0 -0.3870 1.6315 -2.0276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02402699 > 2_S_8_4_1_3 > -70.717 > 0.000166563 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC02402699-591 $$$$ ZINC02407512 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 1.2171 -2.3293 1.6021 C 0 0 0 0 0 0 1.7179 -2.8181 0.2293 C 0 0 0 0 0 0 1.7768 -4.3590 0.2351 C 0 0 0 0 0 0 0.8797 -2.2562 -0.9586 C 0 0 1 0 0 0 -0.1587 -2.5630 -0.8189 H 0 0 0 0 0 0 0.9058 -0.7259 -1.0821 C 0 0 0 0 0 0 1.7112 -0.1129 -1.7865 O 0 0 0 0 0 0 -0.0448 -0.1627 -0.3273 O 0 0 0 0 0 0 -0.1704 1.2477 -0.3171 C 0 0 0 0 0 0 1.3585 -2.7959 -2.2266 N 0 0 0 0 0 0 0.7171 -3.7145 -2.9475 C 0 0 0 0 0 0 -0.3133 -4.2700 -2.5831 O 0 0 0 0 0 0 1.3116 -3.9659 -4.1142 N 0 0 0 0 0 0 0.7960 -4.9230 -5.0802 C 0 0 0 0 0 0 1.8077 -5.2071 -6.1755 C 0 0 0 0 0 0 1.4487 -5.0469 -7.5318 C 0 0 0 0 0 0 2.3903 -5.3054 -8.5487 C 0 0 0 0 0 0 3.6902 -5.7229 -8.2040 C 0 0 0 0 0 0 4.0546 -5.8932 -6.8552 C 0 0 0 0 0 0 3.1123 -5.6335 -5.8399 C 0 0 0 0 0 0 4.8921 -6.0731 -9.4840 S 0 0 0 0 0 0 4.2014 -6.1292 -10.7789 O 0 0 0 0 0 0 6.0778 -5.2308 -9.2846 O 0 0 0 0 0 0 5.3626 -7.6677 -9.1334 N 0 0 0 0 0 0 0.1723 -2.5997 1.7602 H 0 0 0 0 0 0 1.7980 -2.7680 2.4140 H 0 0 0 0 0 0 1.3011 -1.2476 1.7067 H 0 0 0 0 0 0 2.7423 -2.4583 0.1172 H 0 0 0 0 0 0 2.2831 -4.7514 -0.6466 H 0 0 0 0 0 0 2.3213 -4.7336 1.1022 H 0 0 0 0 0 0 0.7753 -4.7909 0.2596 H 0 0 0 0 0 0 0.7463 1.7168 0.0427 H 0 0 0 0 0 0 -0.3853 1.6259 -1.3175 H 0 0 0 0 0 0 -0.9864 1.5436 0.3420 H 0 0 0 0 0 0 2.1538 -2.3142 -2.6142 H 0 0 0 0 0 0 2.1501 -3.4719 -4.3693 H 0 0 0 0 0 0 0.5489 -5.8617 -4.5798 H 0 0 0 0 0 0 -0.1337 -4.5382 -5.5029 H 0 0 0 0 0 0 0.4526 -4.7234 -7.7991 H 0 0 0 0 0 0 2.1239 -5.1839 -9.5890 H 0 0 0 0 0 0 5.0557 -6.2213 -6.6144 H 0 0 0 0 0 0 3.3910 -5.7688 -4.8043 H 0 0 0 0 0 0 4.6135 -8.2950 -9.4168 H 0 0 0 0 0 0 6.2120 -7.8665 -9.6571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02407512 > 4_S_10_6_2_5 > -66.697 > 9.75389e-05 > 1 > 4_S_10_6_2_5 > 4_S_10_6_2_5 > ZINC02407512-592 $$$$ ZINC02408375 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -2.8736 2.9727 2.8929 C 0 0 0 0 0 0 -2.9081 2.1195 1.6169 C 0 0 1 0 0 0 -3.4559 1.2022 1.8372 H 0 0 0 0 0 0 -3.6260 2.8055 0.4901 C 0 0 0 0 0 0 -3.3838 4.0318 0.0121 N 0 0 0 0 0 0 -4.0628 4.1047 -1.1844 N 0 0 0 0 0 0 -4.6672 2.9187 -1.3234 C 0 0 0 0 0 0 -4.4548 2.0692 -0.2876 O 0 0 0 0 0 0 -5.4011 2.2405 -2.8061 S 0 0 0 0 0 0 -6.1392 1.0266 -2.4183 O 0 0 0 0 0 0 -6.0827 3.3419 -3.5119 O 0 0 0 0 0 0 -3.8760 1.7772 -3.7198 C 0 0 0 0 0 0 -4.1072 1.4317 -5.1856 C 0 0 0 0 0 0 -3.5240 0.4735 -5.6773 O 0 0 0 0 0 0 -4.8763 2.2032 -5.9502 N 0 0 0 0 0 0 -1.5484 1.7166 1.2265 N 0 0 0 0 0 0 -1.0947 1.4267 -0.0514 C 0 0 0 0 0 0 -1.7672 1.3274 -1.0781 O 0 0 0 0 0 0 0.2413 1.2478 0.0260 O 0 0 0 0 0 0 1.0857 0.9431 -1.0939 C 0 0 0 0 0 0 1.0691 2.0741 -2.1446 C 0 0 0 0 0 0 2.4949 0.8569 -0.4830 C 0 0 0 0 0 0 0.7321 -0.4228 -1.7201 C 0 0 0 0 0 0 -3.8841 3.2281 3.2141 H 0 0 0 0 0 0 -2.3900 2.4444 3.7145 H 0 0 0 0 0 0 -2.3365 3.9080 2.7288 H 0 0 0 0 0 0 -3.1788 2.6083 -3.6379 H 0 0 0 0 0 0 -3.4305 0.9349 -3.1923 H 0 0 0 0 0 0 -5.4052 2.9749 -5.5579 H 0 0 0 0 0 0 -4.9854 1.9453 -6.9195 H 0 0 0 0 0 0 -0.8244 1.7467 1.9246 H 0 0 0 0 0 0 1.2944 3.0401 -1.6916 H 0 0 0 0 0 0 1.8095 1.8962 -2.9251 H 0 0 0 0 0 0 0.1025 2.1615 -2.6407 H 0 0 0 0 0 0 2.5506 0.0796 0.2800 H 0 0 0 0 0 0 3.2449 0.6269 -1.2406 H 0 0 0 0 0 0 2.7822 1.7980 -0.0124 H 0 0 0 0 0 0 -0.2454 -0.4148 -2.2026 H 0 0 0 0 0 0 1.4577 -0.7045 -2.4838 H 0 0 0 0 0 0 0.7218 -1.2134 -0.9693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 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 9 11 2 0 0 0 9 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 29 1 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 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02408375 > 2_S_16_4_1_3 > -39.7756 > 7.46547e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC02408375-593 $$$$ ZINC02408915 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.1507 1.5734 0.1623 C 0 0 0 0 0 0 0.2151 0.0875 -0.2290 C 0 0 0 0 0 0 1.3030 -0.2211 -1.2711 C 0 0 0 0 0 0 1.3372 -1.6680 -1.6305 C 0 0 0 0 0 0 0.6931 -2.2617 -2.6373 N 0 0 0 0 0 0 0.9548 -3.6088 -2.5035 N 0 0 0 0 0 0 1.7095 -3.7219 -1.4047 C 0 0 0 0 0 0 1.9912 -2.5295 -0.8144 O 0 0 0 0 0 0 2.4212 -5.2096 -0.7041 S 0 0 0 0 0 0 3.2503 -4.7855 0.4363 O 0 0 0 0 0 0 1.3215 -6.1722 -0.5166 O 0 0 0 0 0 0 3.4823 -5.7708 -2.0916 C 0 0 0 0 0 0 4.2620 -7.0370 -1.7692 C 0 0 0 0 0 0 5.4820 -7.0325 -1.8651 O 0 0 0 0 0 0 3.6188 -8.1609 -1.4607 N 0 0 0 0 0 0 -0.9428 1.8552 1.2059 C 0 0 0 0 0 0 -1.0154 3.3390 1.6041 C 0 0 0 0 0 0 -1.8860 3.0461 3.4426 H 0 0 0 0 0 0 -2.0933 4.5652 2.8471 H 0 0 0 0 0 0 1.1222 1.8844 0.5510 H 0 0 0 0 0 0 -0.0285 2.1723 -0.7327 H 0 0 0 0 0 0 0.3966 -0.5202 0.6593 H 0 0 0 0 0 0 -0.7503 -0.2322 -0.6256 H 0 0 0 0 0 0 1.1334 0.3539 -2.1823 H 0 0 0 0 0 0 2.2865 0.0638 -0.8961 H 0 0 0 0 0 0 2.8507 -5.9124 -2.9658 H 0 0 0 0 0 0 4.1795 -4.9642 -2.3092 H 0 0 0 0 0 0 2.6154 -8.1939 -1.3376 H 0 0 0 0 0 0 4.1808 -8.9805 -1.2795 H 0 0 0 0 0 0 -1.9043 1.5293 0.8040 H 0 0 0 0 0 0 -0.7528 1.2410 2.0884 H 0 0 0 0 0 0 -0.0562 3.6659 2.0106 H 0 0 0 0 0 0 -1.2113 3.9547 0.7240 H 0 0 0 0 0 0 -2.0709 3.5834 2.6067 N 0 3 0 0 0 0 -2.9717 3.3173 2.2335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 34 1 0 0 0 19 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC02408915 > 13.9269 > 0.000131152 > 1 > ZINC02408915-594 $$$$ ZINC02409146 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.0693 -1.6172 -1.8200 C 0 0 0 0 0 0 -1.5296 -0.6367 -0.7916 C 0 0 0 0 0 0 -0.2033 -0.3671 -0.6121 C 0 0 0 0 0 0 0.1934 0.6033 0.4297 C 0 0 0 0 0 0 1.3455 0.9792 0.6867 O 0 0 0 0 0 0 -0.8581 1.1581 1.1574 N 0 0 0 0 0 0 -0.6640 1.8031 1.9055 H 0 0 0 0 0 0 -2.2000 0.8811 0.9630 C 0 0 0 0 0 0 -3.0654 1.4156 1.6404 O 0 0 0 0 0 0 -2.5101 -0.0251 -0.0368 N 0 0 0 0 0 0 -3.4946 -0.2217 -0.1677 H 0 0 0 0 0 0 0.8866 -1.0755 -1.4146 C 0 0 0 0 0 0 1.2804 -0.2534 -2.9928 S 0 0 0 0 0 0 2.5945 0.7252 -2.3897 C 0 0 0 0 0 0 3.8390 0.3455 -2.0930 N 0 0 0 0 0 0 4.3929 1.3846 -1.3855 N 0 0 0 0 0 0 3.4416 2.3170 -1.3212 C 0 0 0 0 0 0 2.2837 1.9612 -1.9248 O 0 0 0 0 0 0 3.4309 3.4739 -0.3793 C 0 0 2 0 0 0 2.4730 3.9929 -0.4493 H 0 0 0 0 0 0 4.6094 4.4617 -0.5611 C 0 0 0 0 0 0 4.5859 5.1320 -1.9470 C 0 0 0 0 0 0 4.6340 5.5400 0.5397 C 0 0 0 0 0 0 4.3393 2.1610 0.8543 H 0 0 0 0 0 0 3.5252 3.3574 1.6853 H 0 0 0 0 0 0 -1.7553 -2.6343 -1.5825 H 0 0 0 0 0 0 -3.1592 -1.6106 -1.8653 H 0 0 0 0 0 0 -1.6983 -1.3689 -2.8154 H 0 0 0 0 0 0 0.5622 -2.0895 -1.6455 H 0 0 0 0 0 0 1.7887 -1.1986 -0.8135 H 0 0 0 0 0 0 5.5464 3.9040 -0.4959 H 0 0 0 0 0 0 3.6751 5.7124 -2.1027 H 0 0 0 0 0 0 5.4295 5.8137 -2.0693 H 0 0 0 0 0 0 4.6555 4.4016 -2.7548 H 0 0 0 0 0 0 4.7699 5.1195 1.5361 H 0 0 0 0 0 0 5.4621 6.2341 0.3823 H 0 0 0 0 0 0 3.7183 6.1339 0.5447 H 0 0 0 0 0 0 3.5082 2.7370 0.8935 N 0 3 0 0 0 0 2.7084 2.1053 0.9359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 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 29 1 0 0 0 12 30 1 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 16 17 2 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 19 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC02409146 > 19_S_38_17_21_20 > -49.5861 > 6.84728e-05 > 1 > 19_S_38_17_21_20 > 19_S_38_17_21_20 > ZINC02409146-595 $$$$ ZINC02414312 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.6744 -0.5810 -2.2429 C 0 0 0 0 0 0 -3.9000 0.6006 -2.1266 O 0 0 0 0 0 0 -2.7865 0.5831 -1.3744 C 0 0 0 0 0 0 -2.3603 -0.3976 -0.7615 O 0 0 0 0 0 0 -2.0928 1.8749 -1.3510 C 0 0 0 0 0 0 -0.9680 2.3067 -0.6901 C 0 0 0 0 0 0 -0.7010 3.6806 -1.0835 C 0 0 0 0 0 0 -1.7458 4.0377 -1.9987 C 0 0 0 0 0 0 -2.5668 2.9322 -2.1071 N 0 0 0 0 0 0 -3.3965 2.8450 -2.6782 H 0 0 0 0 0 0 -1.8095 5.2976 -2.6176 C 0 0 0 0 0 0 -0.8087 6.2486 -2.3566 C 0 0 0 0 0 0 0.2368 5.9339 -1.4707 C 0 0 0 0 0 0 0.2869 4.6782 -0.8351 C 0 0 0 0 0 0 1.2991 4.4571 0.0507 O 0 0 0 0 0 0 -0.1838 1.4434 0.1265 N 0 0 0 0 0 0 0.4019 1.7340 1.2929 C 0 0 0 0 0 0 0.3167 2.8209 1.8625 O 0 0 0 0 0 0 1.2434 0.6511 1.9578 C 0 0 0 0 0 0 2.3680 0.4385 4.1658 C 0 0 0 0 0 0 3.1201 1.2225 5.2528 C 0 0 0 0 0 0 4.4393 1.8299 4.7286 C 0 0 0 0 0 0 4.1590 2.6436 3.4479 C 0 0 0 0 0 0 3.3923 1.8223 2.4001 C 0 0 0 0 0 0 5.0498 2.7428 5.7967 C 0 0 0 0 0 0 4.4024 3.6831 6.2329 O 0 0 0 0 0 0 6.2767 2.4906 6.2302 N 0 0 0 0 0 0 -4.0887 -1.3887 -2.6840 H 0 0 0 0 0 0 -5.0365 -0.9069 -1.2669 H 0 0 0 0 0 0 -5.5381 -0.3989 -2.8825 H 0 0 0 0 0 0 -2.6113 5.5364 -3.3014 H 0 0 0 0 0 0 -0.8404 7.2196 -2.8320 H 0 0 0 0 0 0 1.0011 6.6711 -1.2658 H 0 0 0 0 0 0 0.9309 3.9894 0.7980 H 0 0 0 0 0 0 -0.1987 0.4722 -0.1590 H 0 0 0 0 0 0 0.5501 -0.0472 2.4293 H 0 0 0 0 0 0 1.8214 0.0902 1.2213 H 0 0 0 0 0 0 1.4178 0.0901 4.5747 H 0 0 0 0 0 0 2.9344 -0.4502 3.8810 H 0 0 0 0 0 0 3.3276 0.5684 6.1019 H 0 0 0 0 0 0 2.4702 2.0106 5.6409 H 0 0 0 0 0 0 5.1388 1.0245 4.4976 H 0 0 0 0 0 0 5.0996 2.9972 3.0210 H 0 0 0 0 0 0 3.5888 3.5443 3.6886 H 0 0 0 0 0 0 4.0148 1.0020 2.0381 H 0 0 0 0 0 0 3.1807 2.4583 1.5379 H 0 0 0 0 0 0 6.8307 1.7244 5.8841 H 0 0 0 0 0 0 6.6506 3.1130 6.9334 H 0 0 0 0 0 0 2.1268 1.2844 2.9696 N 0 3 0 0 0 0 1.5836 2.0949 3.2592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC02414312 > -14.5099 > 0.000132683 > 1 > ZINC02414312-596 $$$$ ZINC02417811 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -0.7154 -0.2768 0.5430 C 0 0 0 0 0 0 -0.4141 1.2273 0.4775 C 0 0 0 0 0 0 -0.3130 1.9104 1.8597 C 0 0 1 0 0 0 -1.1942 1.6140 2.4320 H 0 0 0 0 0 0 0.9262 1.4243 2.6430 C 0 0 0 0 0 0 -0.3920 3.4595 1.7469 C 0 0 1 0 0 0 -1.2301 3.7380 1.1061 H 0 0 0 0 0 0 -0.6065 4.2091 3.0727 C 0 0 0 0 0 0 0.3679 4.8783 3.5067 O 0 0 0 0 0 0 0.8266 4.0391 1.2205 N 0 0 0 0 0 0 1.1194 4.3668 -0.0297 C 0 0 0 0 0 0 0.5160 3.9715 -1.0254 O 0 0 0 0 0 0 2.1470 5.2133 -0.0870 N 0 0 0 0 0 0 2.6398 5.8161 -1.3144 C 0 0 0 0 0 0 3.4416 7.0879 -1.0757 C 0 0 0 0 0 0 3.1601 7.9338 0.0234 C 0 0 0 0 0 0 3.9044 9.1144 0.2189 C 0 0 0 0 0 0 4.9232 9.4540 -0.6913 C 0 0 0 0 0 0 5.2084 8.6228 -1.7908 C 0 0 0 0 0 0 4.4658 7.4400 -1.9816 C 0 0 0 0 0 0 5.8480 10.9706 -0.4628 S 0 0 0 0 0 0 5.8649 11.3077 0.9663 O 0 0 0 0 0 0 7.0872 10.9282 -1.2508 O 0 0 0 0 0 0 4.8435 12.1263 -1.1980 N 0 0 0 0 0 0 0.0963 -0.8291 1.0150 H 0 0 0 0 0 0 -1.6286 -0.4683 1.1068 H 0 0 0 0 0 0 -0.8509 -0.6842 -0.4587 H 0 0 0 0 0 0 -1.2061 1.7091 -0.0975 H 0 0 0 0 0 0 0.5032 1.3939 -0.0878 H 0 0 0 0 0 0 0.8831 0.3545 2.8399 H 0 0 0 0 0 0 0.9973 1.9228 3.6104 H 0 0 0 0 0 0 1.8475 1.6300 2.0987 H 0 0 0 0 0 0 1.2465 4.5244 2.0144 H 0 0 0 0 0 0 2.5728 5.4883 0.7827 H 0 0 0 0 0 0 3.2488 5.0790 -1.8394 H 0 0 0 0 0 0 1.8020 6.0596 -1.9712 H 0 0 0 0 0 0 2.3677 7.6902 0.7185 H 0 0 0 0 0 0 3.6959 9.7600 1.0596 H 0 0 0 0 0 0 5.9908 8.9008 -2.4816 H 0 0 0 0 0 0 4.6824 6.8043 -2.8281 H 0 0 0 0 0 0 4.0238 12.2611 -0.6109 H 0 0 0 0 0 0 5.3705 12.9913 -1.2850 H 0 0 0 0 0 0 -1.7235 4.1133 3.6179 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M CHG 1 43 -1 M END > ZINC02417811 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > -78.7386 > 0.000208943 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC02417811-597 $$$$ ZINC02419057 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 -0.4165 0.1001 2.0348 C 0 0 0 0 0 0 -0.0005 1.4274 1.3738 C 0 0 0 0 0 0 1.4689 1.7470 1.7156 C 0 0 0 0 0 0 -0.2716 1.4336 -0.1537 C 0 0 1 0 0 0 0.3078 0.6253 -0.6025 H 0 0 0 0 0 0 -1.7132 1.1883 -0.5116 C 0 0 0 0 0 0 -2.7776 1.8749 -0.0785 N 0 0 0 0 0 0 -3.8224 1.4917 -0.8903 N 0 0 0 0 0 0 -3.3037 0.5969 -1.7396 C 0 0 0 0 0 0 -1.9879 0.3415 -1.5326 O 0 0 0 0 0 0 -4.0294 -0.0075 -3.2576 S 0 0 0 0 0 0 -3.2071 -1.1377 -3.7213 O 0 0 0 0 0 0 -5.4764 -0.1753 -3.0258 O 0 0 0 0 0 0 -3.7461 1.4530 -4.3358 C 0 0 0 0 0 0 -4.5133 1.4155 -5.6516 C 0 0 0 0 0 0 -3.9554 1.7667 -6.6837 O 0 0 0 0 0 0 -5.8002 1.0768 -5.6761 N 0 0 0 0 0 0 0.2165 2.6753 -0.7723 N 0 0 0 0 0 0 -0.2299 3.2613 -1.9457 C 0 0 0 0 0 0 -1.0235 2.7896 -2.7605 O 0 0 0 0 0 0 0.3826 4.4592 -2.0563 O 0 0 0 0 0 0 0.1720 5.3819 -3.1351 C 0 0 0 0 0 0 -1.2920 5.8692 -3.1905 C 0 0 0 0 0 0 1.0770 6.5753 -2.7841 C 0 0 0 0 0 0 0.6291 4.7932 -4.4869 C 0 0 0 0 0 0 -0.2303 0.1202 3.1091 H 0 0 0 0 0 0 -1.4802 -0.1015 1.9026 H 0 0 0 0 0 0 0.1362 -0.7433 1.6193 H 0 0 0 0 0 0 -0.6144 2.2117 1.8210 H 0 0 0 0 0 0 2.1489 1.0336 1.2486 H 0 0 0 0 0 0 1.7587 2.7464 1.3916 H 0 0 0 0 0 0 1.6379 1.7057 2.7922 H 0 0 0 0 0 0 -4.0226 2.3388 -3.7681 H 0 0 0 0 0 0 -2.6740 1.5134 -4.5176 H 0 0 0 0 0 0 -6.2729 0.7395 -4.8442 H 0 0 0 0 0 0 -6.2716 1.0840 -6.5680 H 0 0 0 0 0 0 0.8680 3.2344 -0.2485 H 0 0 0 0 0 0 -1.6171 6.2599 -2.2258 H 0 0 0 0 0 0 -1.4136 6.6653 -3.9257 H 0 0 0 0 0 0 -1.9810 5.0727 -3.4712 H 0 0 0 0 0 0 2.1232 6.2745 -2.7166 H 0 0 0 0 0 0 1.0099 7.3620 -3.5364 H 0 0 0 0 0 0 0.8008 7.0148 -1.8248 H 0 0 0 0 0 0 0.0012 3.9620 -4.8082 H 0 0 0 0 0 0 0.5866 5.5437 -5.2768 H 0 0 0 0 0 0 1.6555 4.4289 -4.4348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 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 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02419057 > 4_S_18_6_2_5 > -33.7991 > 4.93392e-05 > 1 > 4_S_18_6_2_5 > 4_S_18_6_2_5 > ZINC02419057-598 $$$$ ZINC02431335 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 3.7895 5.5694 2.2610 C 0 0 0 0 0 0 4.4936 4.3295 1.9219 N 0 0 0 0 0 0 5.5604 3.9316 2.8444 C 0 0 0 0 0 0 4.1482 3.6312 0.8131 C 0 0 0 0 0 0 3.2947 4.0584 0.0340 O 0 0 0 0 0 0 4.8451 2.2836 0.5068 C 0 0 0 0 0 0 3.9755 1.1538 -0.1449 C 0 0 0 0 0 0 3.6668 1.4378 -1.6336 C 0 0 0 0 0 0 4.9281 1.0617 -2.4193 C 0 0 0 0 0 0 5.6835 0.0545 -1.5456 C 0 0 0 0 0 0 4.8329 -0.1250 -0.2839 C 0 0 0 0 0 0 2.6639 0.8606 0.6494 C 0 0 0 0 0 0 2.8729 0.4150 2.1040 C 0 0 0 0 0 0 3.1589 1.2565 2.9544 O 0 0 0 0 0 0 2.7210 -0.8987 2.3407 N 0 0 0 0 0 0 2.8958 -1.6369 3.5410 C 0 0 0 0 0 0 2.9760 -1.0597 4.8301 C 0 0 0 0 0 0 3.1399 -1.8822 5.9607 C 0 0 0 0 0 0 3.2200 -3.2808 5.8204 C 0 0 0 0 0 0 3.1325 -3.8752 4.5337 C 0 0 0 0 0 0 2.9680 -3.0380 3.4102 C 0 0 0 0 0 0 3.2094 -5.3683 4.3317 C 0 0 0 0 0 0 3.3574 -6.0953 5.3437 O 0 0 0 0 0 0 3.3794 -4.0463 6.9388 O 0 0 0 0 0 0 2.7096 5.4377 2.1704 H 0 0 0 0 0 0 3.9820 5.8976 3.2822 H 0 0 0 0 0 0 4.0880 6.3690 1.5824 H 0 0 0 0 0 0 6.4659 3.6506 2.3054 H 0 0 0 0 0 0 5.8398 4.7327 3.5284 H 0 0 0 0 0 0 5.2375 3.0813 3.4477 H 0 0 0 0 0 0 5.2673 1.8732 1.4216 H 0 0 0 0 0 0 5.7024 2.5128 -0.1247 H 0 0 0 0 0 0 2.8515 0.7952 -1.9692 H 0 0 0 0 0 0 3.3498 2.4590 -1.8403 H 0 0 0 0 0 0 5.5450 1.9455 -2.5871 H 0 0 0 0 0 0 4.6787 0.6493 -3.3976 H 0 0 0 0 0 0 6.6665 0.4496 -1.2859 H 0 0 0 0 0 0 5.8409 -0.8961 -2.0569 H 0 0 0 0 0 0 5.4420 -0.3356 0.5970 H 0 0 0 0 0 0 4.1869 -0.9928 -0.4281 H 0 0 0 0 0 0 2.0762 0.1012 0.1326 H 0 0 0 0 0 0 2.0264 1.7451 0.6635 H 0 0 0 0 0 0 2.5208 -1.4660 1.5329 H 0 0 0 0 0 0 2.9083 0.0058 4.9809 H 0 0 0 0 0 0 3.2027 -1.4418 6.9439 H 0 0 0 0 0 0 2.9034 -3.5033 2.4370 H 0 0 0 0 0 0 3.4057 -4.9573 6.5979 H 0 0 0 0 0 0 3.1237 -5.8294 3.1714 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 12 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 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 24 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC02431335 > 26.1095 > 0.0001633 > 1 > ZINC02431335-599 $$$$ ZINC02437358 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.1419 -0.7501 -0.0965 C 0 0 0 0 0 0 -0.0721 -0.0374 -0.1759 C 0 0 0 0 0 0 -0.0667 1.3716 -0.1799 C 0 0 0 0 0 0 1.1614 2.0585 -0.1037 C 0 0 0 0 0 0 2.3746 1.3574 -0.0242 C 0 0 0 0 0 0 2.3660 -0.0545 -0.0208 C 0 0 0 0 0 0 3.6510 2.1486 0.0521 C 0 0 0 0 0 0 4.7274 1.5466 0.1089 O 0 0 0 0 0 0 3.5393 3.5096 0.0501 N 0 0 0 0 0 0 2.3495 4.1830 -0.0381 C 0 0 0 0 0 0 2.2627 5.4085 -0.0632 O 0 0 0 0 0 0 1.2149 3.4629 -0.1062 N 0 0 0 0 0 0 0.3545 3.9849 -0.1727 H 0 0 0 0 0 0 4.7852 4.3091 0.1375 C 0 0 0 0 0 0 5.3780 4.6285 -1.2552 C 0 0 0 0 0 0 6.6561 5.4717 -1.1989 C 0 0 0 0 0 0 7.1696 5.7706 -0.1222 O 0 0 0 0 0 0 7.1626 5.8496 -2.3765 N 0 0 0 0 0 0 8.3658 6.6495 -2.5447 C 0 0 0 0 0 0 8.6321 6.8715 -4.0375 C 0 0 0 0 0 0 9.8928 7.7122 -4.3056 C 0 0 0 0 0 0 10.1462 7.9250 -5.7989 C 0 0 0 0 0 0 9.3439 7.4195 -6.6150 O 0 0 0 0 0 0 1.1360 -1.8309 -0.0951 H 0 0 0 0 0 0 -1.0085 -0.5731 -0.2351 H 0 0 0 0 0 0 -1.0007 1.9113 -0.2422 H 0 0 0 0 0 0 3.2971 -0.6016 0.0384 H 0 0 0 0 0 0 4.6122 5.2409 0.6806 H 0 0 0 0 0 0 5.5359 3.7959 0.7426 H 0 0 0 0 0 0 5.6087 3.7028 -1.7836 H 0 0 0 0 0 0 4.6441 5.1675 -1.8556 H 0 0 0 0 0 0 6.6920 5.5708 -3.2232 H 0 0 0 0 0 0 8.2439 7.6063 -2.0341 H 0 0 0 0 0 0 9.2119 6.1411 -2.0794 H 0 0 0 0 0 0 8.7376 5.9097 -4.5423 H 0 0 0 0 0 0 7.7753 7.3669 -4.4974 H 0 0 0 0 0 0 9.8059 8.6920 -3.8375 H 0 0 0 0 0 0 10.7722 7.2287 -3.8821 H 0 0 0 0 0 0 11.1538 8.5999 -6.0942 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 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 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 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 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC02437358 > -29.3036 > 7.60139e-05 > 1 > ZINC02437358-600 $$$$ ZINC02438095 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -8.7727 -0.2321 0.6994 C 0 0 0 0 0 0 -8.6584 -1.5915 0.3072 O 0 0 0 0 0 0 -7.4112 -2.0777 -0.0279 C 0 0 0 0 0 0 -6.2368 -1.2882 -0.0428 C 0 0 0 0 0 0 -4.9942 -1.8540 -0.3963 C 0 0 0 0 0 0 -4.9257 -3.2168 -0.7514 C 0 0 0 0 0 0 -6.0872 -4.0253 -0.7460 C 0 0 0 0 0 0 -7.3227 -3.4427 -0.3815 C 0 0 0 0 0 0 -8.4556 -4.2134 -0.3529 O 0 0 0 0 0 0 -9.0807 -4.3315 -1.6192 C 0 0 0 0 0 0 -6.0899 -5.3649 -1.0773 O 0 0 0 0 0 0 -4.8662 -5.9664 -1.4728 C 0 0 0 0 0 0 -3.7732 -1.0487 -0.4023 C 0 0 0 0 0 0 -2.8211 -1.1723 -1.3380 N 0 0 0 0 0 0 -1.8170 -0.2659 -1.0165 N 0 0 0 0 0 0 -2.2186 0.3443 0.0995 C 0 0 0 0 0 0 -3.4112 -0.1159 0.4995 N 0 0 0 0 0 0 -4.1030 0.2817 1.6690 N 0 0 0 0 0 0 -1.3359 1.5870 0.9861 S 0 0 0 0 0 0 0.1403 1.6960 -0.0848 C 0 0 0 0 0 0 1.1794 2.7169 0.3770 C 0 0 0 0 0 0 2.2345 2.8542 -0.2268 O 0 0 0 0 0 0 0.9082 3.4522 1.4495 N 0 0 0 0 0 0 -9.8114 -0.0175 0.9504 H 0 0 0 0 0 0 -8.1697 -0.0193 1.5832 H 0 0 0 0 0 0 -8.4835 0.4414 -0.1084 H 0 0 0 0 0 0 -6.2692 -0.2397 0.2075 H 0 0 0 0 0 0 -3.9625 -3.6210 -1.0239 H 0 0 0 0 0 0 -8.4266 -4.8174 -2.3443 H 0 0 0 0 0 0 -9.9835 -4.9347 -1.5254 H 0 0 0 0 0 0 -9.3688 -3.3539 -2.0083 H 0 0 0 0 0 0 -5.0426 -7.0150 -1.7119 H 0 0 0 0 0 0 -4.4569 -5.4899 -2.3648 H 0 0 0 0 0 0 -4.1272 -5.9316 -0.6713 H 0 0 0 0 0 0 -4.0148 -0.4735 2.3345 H 0 0 0 0 0 0 -3.5977 1.0723 2.0468 H 0 0 0 0 0 0 0.6212 0.7183 -0.1382 H 0 0 0 0 0 0 -0.1664 1.9556 -1.0988 H 0 0 0 0 0 0 0.0300 3.3117 1.9255 H 0 0 0 0 0 0 1.5891 4.1269 1.7575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 28 1 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 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 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 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02438095 > -1.88017 > 7.44414e-05 > 1 > ZINC02438095-601 $$$$ ZINC02444450 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.8097 6.1038 -0.6059 C 0 0 0 0 0 0 0.4774 6.5294 -0.4408 C 0 0 0 0 0 0 -0.5297 5.5950 -0.1294 C 0 0 0 0 0 0 -0.2129 4.2293 0.0190 C 0 0 0 0 0 0 1.1260 3.8041 -0.1475 C 0 0 0 0 0 0 2.1349 4.7411 -0.4598 C 0 0 0 0 0 0 1.4349 2.3419 0.0097 C 0 0 0 0 0 0 2.5827 1.9248 -0.1663 O 0 0 0 0 0 0 0.3838 1.5489 0.3246 N 0 0 0 0 0 0 -0.9178 2.0689 0.4819 C 0 0 0 0 0 0 -1.2328 3.3208 0.3324 N 0 0 0 0 0 0 0.5446 0.0882 0.4563 C 0 0 0 0 0 0 0.3471 -0.4228 1.8876 C 0 0 0 0 0 0 0.1597 0.3613 2.8159 O 0 0 0 0 0 0 0.3680 -1.7483 2.0483 N 0 0 0 0 0 0 0.1559 -2.4345 3.3135 C 0 0 0 0 0 0 -0.0135 -3.9351 3.0578 C 0 0 0 0 0 0 -0.2537 -4.7421 4.3453 C 0 0 0 0 0 0 -0.4448 -6.2340 4.0689 C 0 0 0 0 0 0 -0.3758 -6.6304 2.8844 O 0 0 0 0 0 0 2.5826 6.8204 -0.8429 H 0 0 0 0 0 0 0.2263 7.5740 -0.5506 H 0 0 0 0 0 0 -1.5494 5.9285 -0.0011 H 0 0 0 0 0 0 3.1572 4.4126 -0.5853 H 0 0 0 0 0 0 -1.6685 1.3195 0.7393 H 0 0 0 0 0 0 -0.1778 -0.4079 -0.1934 H 0 0 0 0 0 0 1.5236 -0.2517 0.1148 H 0 0 0 0 0 0 0.5337 -2.3399 1.2483 H 0 0 0 0 0 0 1.0052 -2.2525 3.9739 H 0 0 0 0 0 0 -0.7306 -2.0361 3.8106 H 0 0 0 0 0 0 -0.8511 -4.1017 2.3783 H 0 0 0 0 0 0 0.8716 -4.3302 2.5562 H 0 0 0 0 0 0 0.5866 -4.6319 5.0297 H 0 0 0 0 0 0 -1.1418 -4.3819 4.8631 H 0 0 0 0 0 0 -0.6602 -6.9537 5.0654 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02444450 > -56.3351 > 5.46818e-05 > 1 > ZINC02444450-602 $$$$ ZINC02444490 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.1946 -0.7805 0.1359 C 0 0 0 0 0 0 -0.0279 -0.0801 0.1879 C 0 0 0 0 0 0 -0.0376 1.3289 0.1697 C 0 0 0 0 0 0 1.1840 2.0279 0.0993 C 0 0 0 0 0 0 2.4056 1.3392 0.0475 C 0 0 0 0 0 0 2.4121 -0.0727 0.0657 C 0 0 0 0 0 0 3.6746 2.1429 -0.0274 C 0 0 0 0 0 0 4.7571 1.5495 -0.0572 O 0 0 0 0 0 0 3.5480 3.5027 -0.0510 N 0 0 0 0 0 0 2.3492 4.1640 0.0033 C 0 0 0 0 0 0 2.2452 5.3888 -0.0064 O 0 0 0 0 0 0 1.2222 3.4324 0.0779 N 0 0 0 0 0 0 0.3552 3.9463 0.1082 H 0 0 0 0 0 0 4.7823 4.3131 -0.1605 C 0 0 0 0 0 0 5.1506 4.5971 -1.6307 C 0 0 0 0 0 0 6.4297 5.4425 -1.7688 C 0 0 0 0 0 0 6.7803 5.7797 -3.2205 C 0 0 0 0 0 0 6.2565 5.1696 -4.1533 O 0 0 0 0 0 0 7.6663 6.7575 -3.3952 N 0 0 0 0 0 0 8.4509 7.0200 -4.5862 C 0 0 0 0 0 0 9.8828 7.2398 -4.0975 C 0 0 0 0 0 0 10.0271 7.4858 -2.8733 O 0 0 0 0 0 0 1.2006 -1.8612 0.1477 H 0 0 0 0 0 0 -0.9593 -0.6249 0.2399 H 0 0 0 0 0 0 -0.9780 1.8595 0.2079 H 0 0 0 0 0 0 3.3498 -0.6098 0.0232 H 0 0 0 0 0 0 4.6775 5.2572 0.3776 H 0 0 0 0 0 0 5.6214 3.8212 0.3352 H 0 0 0 0 0 0 5.2878 3.6556 -2.1657 H 0 0 0 0 0 0 4.3279 5.1150 -2.1267 H 0 0 0 0 0 0 6.3172 6.3754 -1.2155 H 0 0 0 0 0 0 7.2782 4.9149 -1.3322 H 0 0 0 0 0 0 8.2071 7.1038 -2.6028 H 0 0 0 0 0 0 8.4287 6.1851 -5.2877 H 0 0 0 0 0 0 8.0930 7.9136 -5.0948 H 0 0 0 0 0 0 10.7977 7.1705 -4.9421 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02444490 > -45.0455 > 8.56114e-05 > 1 > ZINC02444490-603 $$$$ ZINC02444907 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.9799 -0.3652 0.5185 C 0 0 0 0 0 0 0.6622 -0.7952 0.2657 C 0 0 0 0 0 0 -0.3416 0.1465 -0.0355 C 0 0 0 0 0 0 -0.0274 1.5197 -0.0845 C 0 0 0 0 0 0 1.2898 1.9530 0.1673 C 0 0 0 0 0 0 2.2945 1.0076 0.4699 C 0 0 0 0 0 0 1.5879 3.4194 0.1100 C 0 0 0 0 0 0 2.7110 3.8446 0.3884 O 0 0 0 0 0 0 0.5500 4.2097 -0.2398 N 0 0 0 0 0 0 -0.7612 3.6761 -0.4508 N 0 0 0 0 0 0 -1.0442 2.4531 -0.3863 N 0 0 0 0 0 0 0.6745 5.6646 -0.3606 C 0 0 0 0 0 0 0.5063 6.1463 -1.8053 C 0 0 0 0 0 0 0.7678 5.4043 -2.7514 O 0 0 0 0 0 0 0.0785 7.4029 -1.9679 N 0 0 0 0 0 0 -0.1506 8.0411 -3.2546 C 0 0 0 0 0 0 -0.7145 9.4477 -3.0318 C 0 0 0 0 0 0 -0.9930 10.2013 -4.3437 C 0 0 0 0 0 0 -1.5625 11.5997 -4.1005 C 0 0 0 0 0 0 -1.7291 11.9738 -2.9183 O 0 0 0 0 0 0 2.7508 -1.0866 0.7477 H 0 0 0 0 0 0 0.4212 -1.8476 0.3009 H 0 0 0 0 0 0 -1.3514 -0.1843 -0.2311 H 0 0 0 0 0 0 3.3059 1.3381 0.6619 H 0 0 0 0 0 0 -0.0886 6.1264 0.2663 H 0 0 0 0 0 0 1.6339 6.0312 0.0069 H 0 0 0 0 0 0 -0.1133 7.9680 -1.1552 H 0 0 0 0 0 0 0.7861 8.0898 -3.8124 H 0 0 0 0 0 0 -0.8471 7.4428 -3.8449 H 0 0 0 0 0 0 -1.6412 9.3886 -2.4584 H 0 0 0 0 0 0 -0.0188 10.0359 -2.4309 H 0 0 0 0 0 0 -0.0788 10.3078 -4.9264 H 0 0 0 0 0 0 -1.7055 9.6515 -4.9576 H 0 0 0 0 0 0 -1.8222 12.2717 -5.1194 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02444907 > -30.4283 > 6.22411e-05 > 1 > ZINC02444907-604 $$$$ ZINC02457067 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.1323 -0.0063 0.0996 C 0 0 0 0 0 0 0.0097 1.5211 0.2223 C 0 0 0 0 0 0 1.3376 2.1395 0.1178 N 0 0 0 0 0 0 2.2784 1.6472 1.1359 C 0 0 0 0 0 0 2.4171 0.1169 1.0335 C 0 0 0 0 0 0 1.1631 -2.0288 1.0508 C 0 0 0 0 0 0 1.8440 -2.6363 2.2852 C 0 0 0 0 0 0 1.3115 -4.3459 2.4380 S 0 0 0 0 0 0 -0.1136 -4.1603 2.7356 O 0 0 0 0 0 0 1.6104 -4.8661 1.1000 O 0 0 0 0 0 0 1.6645 2.9515 -0.9177 C 0 0 0 0 0 0 0.8475 3.2285 -1.7948 O 0 0 0 0 0 0 3.0834 3.5099 -0.9868 C 0 0 0 0 0 0 3.3535 4.4501 -2.1753 C 0 0 0 0 0 0 4.7964 4.9461 -2.1550 C 0 0 0 0 0 0 5.5582 4.4909 -1.2717 O 0 0 0 0 0 0 -0.8498 -0.4617 0.2381 H 0 0 0 0 0 0 0.4623 -0.2716 -0.9071 H 0 0 0 0 0 0 -0.6939 1.8881 -0.5279 H 0 0 0 0 0 0 -0.4277 1.7944 1.1834 H 0 0 0 0 0 0 1.8962 1.9260 2.1189 H 0 0 0 0 0 0 3.2698 2.0972 1.0843 H 0 0 0 0 0 0 3.0590 -0.2417 1.8392 H 0 0 0 0 0 0 2.9146 -0.1478 0.0980 H 0 0 0 0 0 0 0.1442 -2.4161 0.9901 H 0 0 0 0 0 0 1.6603 -2.3723 0.1416 H 0 0 0 0 0 0 2.9270 -2.6944 2.2022 H 0 0 0 0 0 0 1.5683 -2.1993 3.2406 H 0 0 0 0 0 0 3.2930 4.0522 -0.0638 H 0 0 0 0 0 0 3.7816 2.6740 -1.0441 H 0 0 0 0 0 0 3.1804 3.9415 -3.1233 H 0 0 0 0 0 0 2.6919 5.3154 -2.1454 H 0 0 0 0 0 0 1.0900 -0.5500 1.0967 N 0 3 0 0 0 0 0.6913 -0.3289 1.9975 H 0 0 0 0 0 0 2.1476 -4.8308 3.5386 O 0 5 0 0 0 0 5.1102 5.7768 -3.0299 O 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 33 34 1 0 0 0 M CHG 3 33 1 35 -1 36 -1 M END > ZINC02457067 > -104.331 > 0.000115632 > 1 > ZINC02457067-605 $$$$ ZINC02457072 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.1318 0.7012 0.5508 C 0 0 0 0 0 0 0.2262 2.1371 1.0965 C 0 0 0 0 0 0 1.5723 2.6788 0.8614 N 0 0 0 0 0 0 2.6141 1.8596 1.4978 C 0 0 0 0 0 0 2.5527 0.4109 0.9718 C 0 0 0 0 0 0 1.0919 -1.5573 0.6060 C 0 0 0 0 0 0 1.9415 -2.5589 1.3981 C 0 0 0 0 0 0 1.4248 -4.2144 0.9320 S 0 0 0 0 0 0 0.0460 -4.2183 1.4333 O 0 0 0 0 0 0 1.5652 -4.1551 -0.5265 O 0 0 0 0 0 0 1.7785 3.7236 0.0160 C 0 0 0 0 0 0 0.8407 4.2933 -0.5394 O 0 0 0 0 0 0 3.1912 4.2511 -0.2734 C 0 0 0 0 0 0 3.7425 3.3870 -1.4096 C 0 0 0 0 0 0 4.2562 2.2959 -1.1565 O 0 0 0 0 0 0 3.6483 3.8637 -2.6591 N 0 0 0 0 0 0 4.1659 3.1382 -3.7293 N 0 0 0 0 0 0 -0.8514 0.2863 0.7809 H 0 0 0 0 0 0 0.2173 0.7151 -0.5379 H 0 0 0 0 0 0 -0.5652 2.7432 0.6507 H 0 0 0 0 0 0 0.0246 2.1497 2.1687 H 0 0 0 0 0 0 2.4506 1.8707 2.5766 H 0 0 0 0 0 0 3.6243 2.2411 1.3644 H 0 0 0 0 0 0 3.2824 -0.1967 1.5083 H 0 0 0 0 0 0 2.8422 0.3808 -0.0803 H 0 0 0 0 0 0 0.0473 -1.8701 0.6589 H 0 0 0 0 0 0 1.3580 -1.5969 -0.4523 H 0 0 0 0 0 0 3.0009 -2.5385 1.1540 H 0 0 0 0 0 0 1.8049 -2.5440 2.4759 H 0 0 0 0 0 0 3.1330 5.2937 -0.5876 H 0 0 0 0 0 0 3.8400 4.2297 0.6003 H 0 0 0 0 0 0 3.2162 4.7585 -2.8511 H 0 0 0 0 0 0 4.8472 2.4733 -3.3600 H 0 0 0 0 0 0 3.4210 2.5982 -4.1668 H 0 0 0 0 0 0 1.1923 -0.1713 1.1184 N 0 3 0 0 0 0 0.9972 -0.2356 2.1071 H 0 0 0 0 0 0 2.3893 -5.0433 1.6578 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 35 36 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC02457072 > -65.2721 > 5.30088e-05 > 1 > ZINC02457072-606 $$$$ ZINC02457073 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.2185 -2.9349 -0.0836 C 0 0 0 0 0 0 1.0496 -2.3351 0.0406 C 0 0 0 0 0 0 1.1749 -0.9311 0.0229 C 0 0 0 0 0 0 0.0251 -0.1149 -0.1204 C 0 0 0 0 0 0 -1.2363 -0.7294 -0.2439 C 0 0 0 0 0 0 -1.3642 -2.1300 -0.2261 C 0 0 0 0 0 0 -2.3351 0.0616 -0.3818 O 0 0 0 0 0 0 0.0386 1.2629 -0.1497 O 0 0 0 0 0 0 1.2873 1.9313 -0.0222 C 0 0 0 0 0 0 1.0660 3.4529 -0.0815 C 0 0 0 0 0 0 -0.0659 3.8830 -0.2966 O 0 0 0 0 0 0 2.1144 4.2938 0.1073 N 0 0 0 0 0 0 3.5186 3.8836 0.2484 C 0 0 0 0 0 0 4.3864 4.5184 -0.8570 C 0 0 0 0 0 0 2.7822 6.3881 -1.0305 C 0 0 0 0 0 0 1.9438 5.7552 0.0928 C 0 0 0 0 0 0 5.0253 6.6140 -2.0023 C 0 0 0 0 0 0 6.5308 6.5895 -1.7067 C 0 0 0 0 0 0 7.3811 7.3227 -3.1073 S 0 0 0 0 0 0 6.9751 6.4085 -4.1800 O 0 0 0 0 0 0 6.7661 8.6536 -3.1422 O 0 0 0 0 0 0 -0.3150 -4.0111 -0.0705 H 0 0 0 0 0 0 1.9278 -2.9555 0.1492 H 0 0 0 0 0 0 2.1625 -0.5099 0.1203 H 0 0 0 0 0 0 -2.3401 -2.5835 -0.3225 H 0 0 0 0 0 0 -2.0658 0.9711 -0.3828 H 0 0 0 0 0 0 1.7487 1.6724 0.9320 H 0 0 0 0 0 0 1.9508 1.6353 -0.8360 H 0 0 0 0 0 0 3.8716 4.2050 1.2298 H 0 0 0 0 0 0 3.6647 2.8040 0.2300 H 0 0 0 0 0 0 4.1315 4.0777 -1.8232 H 0 0 0 0 0 0 5.4324 4.2716 -0.6730 H 0 0 0 0 0 0 2.3860 6.0849 -2.0022 H 0 0 0 0 0 0 2.6933 7.4752 -0.9840 H 0 0 0 0 0 0 0.9030 6.0649 -0.0251 H 0 0 0 0 0 0 2.2499 6.1504 1.0626 H 0 0 0 0 0 0 4.8150 6.1276 -2.9571 H 0 0 0 0 0 0 4.7228 7.6552 -2.1303 H 0 0 0 0 0 0 6.8402 7.2025 -0.8638 H 0 0 0 0 0 0 6.9831 5.6045 -1.6381 H 0 0 0 0 0 0 4.2107 5.9939 -0.9315 N 0 3 0 0 0 0 4.5491 6.3887 -0.0659 H 0 0 0 0 0 0 8.7777 7.2504 -2.6734 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 41 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 43 1 0 0 0 41 42 1 0 0 0 M CHG 2 41 1 43 -1 M END > ZINC02457073 > -50.6827 > 9.06148e-05 > 1 > ZINC02457073-607 $$$$ ZINC02457081 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.8355 0.0742 1.1775 C 0 0 0 0 0 0 0.7084 1.4771 1.1399 C 0 0 0 0 0 0 1.0145 2.1790 -0.0424 C 0 0 0 0 0 0 1.4357 1.4773 -1.1868 C 0 0 0 0 0 0 1.5606 0.0749 -1.1501 C 0 0 0 0 0 0 1.2841 -0.6352 0.0417 C 0 0 0 0 0 0 1.3912 -2.1338 0.0936 C 0 0 0 0 0 0 0.4497 -2.7860 0.5376 O 0 0 0 0 0 0 2.5318 -2.7230 -0.3468 N 0 0 0 0 0 0 3.8442 -2.0637 -0.4282 C 0 0 0 0 0 0 4.8117 -2.6541 0.6176 C 0 0 0 0 0 0 3.5469 -4.7787 0.5690 C 0 0 0 0 0 0 2.6197 -4.1811 -0.5019 C 0 0 0 0 0 0 5.7899 -4.7229 1.5620 C 0 0 0 0 0 0 7.2647 -4.3601 1.3453 C 0 0 0 0 0 0 8.2409 -5.2663 2.5495 S 0 0 0 0 0 0 7.6308 -4.8083 3.8020 O 0 0 0 0 0 0 7.9369 -6.6491 2.1662 O 0 0 0 0 0 0 0.9000 3.5354 -0.0940 O 0 0 0 0 0 0 0.5839 -0.4601 2.0833 H 0 0 0 0 0 0 0.3698 2.0018 2.0215 H 0 0 0 0 0 0 1.6533 2.0185 -2.0968 H 0 0 0 0 0 0 1.8651 -0.4499 -2.0440 H 0 0 0 0 0 0 4.2420 -2.2005 -1.4349 H 0 0 0 0 0 0 3.8015 -0.9858 -0.2723 H 0 0 0 0 0 0 4.4903 -2.3621 1.6197 H 0 0 0 0 0 0 5.8011 -2.2188 0.4725 H 0 0 0 0 0 0 3.0994 -4.6522 1.5574 H 0 0 0 0 0 0 3.6466 -5.8538 0.4078 H 0 0 0 0 0 0 1.6434 -4.6691 -0.4562 H 0 0 0 0 0 0 3.0019 -4.4028 -1.4995 H 0 0 0 0 0 0 5.4711 -4.4251 2.5630 H 0 0 0 0 0 0 5.6964 -5.8102 1.5340 H 0 0 0 0 0 0 7.6829 -4.6683 0.3905 H 0 0 0 0 0 0 7.5184 -3.3231 1.5484 H 0 0 0 0 0 0 0.5683 3.9264 0.6998 H 0 0 0 0 0 0 4.8872 -4.1382 0.5433 N 0 3 0 0 0 0 5.2932 -4.3782 -0.3498 H 0 0 0 0 0 0 9.5919 -4.7833 2.2575 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 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 26 1 0 0 0 11 27 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 37 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 39 1 0 0 0 19 36 1 0 0 0 37 38 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC02457081 > -49.0963 > 5.95998e-05 > 1 > ZINC02457081-608 $$$$ ZINC02457112 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -1.2356 1.5599 0.0663 C 0 0 0 0 0 0 -2.4176 2.4420 -0.3717 C 0 0 0 0 0 0 -2.0301 3.8542 -0.2741 N 0 0 0 0 0 0 -1.7311 4.2260 1.1119 C 0 0 0 0 0 0 -0.5071 3.4154 1.5881 C 0 0 0 0 0 0 0.3929 1.0955 1.8957 C 0 0 0 0 0 0 1.6237 1.0435 0.9497 C 0 0 1 0 0 0 1.5416 1.7757 0.1473 H 0 0 0 0 0 0 2.9577 1.2964 1.6510 C 0 0 0 0 0 0 3.1264 3.0476 2.0999 S 0 0 0 0 0 0 2.8341 3.7095 0.8223 O 0 0 0 0 0 0 2.0709 3.2189 3.1053 O 0 0 0 0 0 0 1.6230 -0.2367 0.3362 O 0 0 0 0 0 0 -1.6647 4.5648 -1.3730 C 0 0 0 0 0 0 -1.6488 4.0446 -2.4878 O 0 0 0 0 0 0 -1.3128 6.0579 -1.2791 C 0 0 0 0 0 0 0.1308 6.1805 -0.7811 C 0 0 0 0 0 0 0.3325 6.6993 0.3156 O 0 0 0 0 0 0 1.1237 5.7262 -1.5601 N 0 0 0 0 0 0 2.4426 5.7784 -1.1149 N 0 0 0 0 0 0 -1.5342 0.5104 0.0761 H 0 0 0 0 0 0 -0.4548 1.6480 -0.6897 H 0 0 0 0 0 0 -2.7408 2.1638 -1.3773 H 0 0 0 0 0 0 -3.2847 2.2634 0.2658 H 0 0 0 0 0 0 -1.5622 5.2921 1.2542 H 0 0 0 0 0 0 -2.5960 4.0015 1.7375 H 0 0 0 0 0 0 0.3725 3.7373 1.0326 H 0 0 0 0 0 0 -0.3161 3.6408 2.6382 H 0 0 0 0 0 0 0.6560 1.3800 2.9122 H 0 0 0 0 0 0 -0.0057 0.0880 2.0271 H 0 0 0 0 0 0 3.1024 0.7292 2.5671 H 0 0 0 0 0 0 3.8140 1.1211 1.0049 H 0 0 0 0 0 0 2.3829 -0.3029 -0.2280 H 0 0 0 0 0 0 -1.3993 6.5264 -2.2597 H 0 0 0 0 0 0 -2.0000 6.5798 -0.6134 H 0 0 0 0 0 0 0.9451 5.3158 -2.4666 H 0 0 0 0 0 0 2.5386 6.5865 -0.5000 H 0 0 0 0 0 0 2.6343 4.9644 -0.5143 H 0 0 0 0 0 0 -0.7214 1.9500 1.4108 N 0 3 0 0 0 0 -1.4640 1.7415 2.0584 H 0 0 0 0 0 0 4.5041 3.1312 2.5833 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 41 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC02457112 > 7_S_13_9_6_8 > -90.8745 > 0.000108634 > 1 > 7_S_13_9_6_8 > 7_S_13_9_6_8 > ZINC02457112-609 $$$$ ZINC02457130 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.8221 0.2325 1.1352 C 0 0 0 0 0 0 0.6328 1.6167 0.9517 C 0 0 0 0 0 0 0.8518 2.1942 -0.3144 C 0 0 0 0 0 0 1.2485 1.3864 -1.3958 C 0 0 0 0 0 0 1.4360 0.0025 -1.2129 C 0 0 0 0 0 0 1.2468 -0.5809 0.0618 C 0 0 0 0 0 0 1.4214 -2.0593 0.2709 C 0 0 0 0 0 0 0.5265 -2.6947 0.8227 O 0 0 0 0 0 0 2.5681 -2.6481 -0.1534 N 0 0 0 0 0 0 3.8446 -1.9484 -0.3713 C 0 0 0 0 0 0 4.8800 -2.3763 0.6875 C 0 0 0 0 0 0 3.7147 -4.5532 0.9276 C 0 0 0 0 0 0 2.7130 -4.1109 -0.1519 C 0 0 0 0 0 0 6.0353 -4.2935 1.7304 C 0 0 0 0 0 0 7.4096 -4.2482 1.0355 C 0 0 1 0 0 0 7.7197 -3.2087 0.9122 H 0 0 0 0 0 0 8.5069 -4.9688 1.8119 C 0 0 0 0 0 0 8.5640 -4.3617 3.5212 S 0 0 0 0 0 0 8.3321 -2.9240 3.3283 O 0 0 0 0 0 0 7.4315 -5.0777 4.1210 O 0 0 0 0 0 0 7.2482 -4.8113 -0.2664 O 0 0 0 0 0 0 0.6762 3.5313 -0.5073 O 0 0 0 0 0 0 0.6377 -0.2071 2.1058 H 0 0 0 0 0 0 0.3143 2.2228 1.7874 H 0 0 0 0 0 0 1.3996 1.8310 -2.3692 H 0 0 0 0 0 0 1.7213 -0.6066 -2.0583 H 0 0 0 0 0 0 4.2066 -2.1851 -1.3730 H 0 0 0 0 0 0 3.7599 -0.8625 -0.3364 H 0 0 0 0 0 0 4.5822 -1.9897 1.6647 H 0 0 0 0 0 0 5.8448 -1.9211 0.4592 H 0 0 0 0 0 0 3.3090 -4.3466 1.9204 H 0 0 0 0 0 0 3.8646 -5.6328 0.8670 H 0 0 0 0 0 0 1.7625 -4.6292 -0.0059 H 0 0 0 0 0 0 3.0602 -4.4253 -1.1373 H 0 0 0 0 0 0 5.9871 -3.6774 2.6299 H 0 0 0 0 0 0 5.8387 -5.3206 2.0443 H 0 0 0 0 0 0 8.3883 -6.0464 1.8971 H 0 0 0 0 0 0 9.4999 -4.7544 1.4241 H 0 0 0 0 0 0 8.1141 -4.9272 -0.6424 H 0 0 0 0 0 0 0.3739 3.9955 0.2583 H 0 0 0 0 0 0 5.0119 -3.8538 0.7681 N 0 3 0 0 0 0 5.4490 -4.1832 -0.0904 H 0 0 0 0 0 0 9.9002 -4.7626 3.9631 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 41 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 41 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 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 43 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 M CHG 2 41 1 43 -1 M END > ZINC02457130 > 15_S_21_17_14_16 > -77.9295 > 8.59173e-05 > 1 > 15_S_21_17_14_16 > 15_S_21_17_14_16 > ZINC02457130-610 $$$$ ZINC02457597 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.9517 3.2609 1.8983 C 0 0 0 0 0 0 -1.8423 3.8845 1.2681 O 0 0 0 0 0 0 -0.8122 3.0843 0.8276 C 0 0 0 0 0 0 -0.8629 1.6717 0.7845 C 0 0 0 0 0 0 0.2410 0.9300 0.3219 C 0 0 0 0 0 0 1.4290 1.5771 -0.1040 C 0 0 0 0 0 0 1.4716 2.9940 -0.0559 C 0 0 0 0 0 0 0.3581 3.7307 0.3948 C 0 0 0 0 0 0 2.9329 3.9375 -0.5365 S 0 0 0 0 0 0 3.6638 3.2270 -1.5966 O 0 0 0 0 0 0 2.5276 5.3361 -0.7481 O 0 0 0 0 0 0 3.9258 3.9193 0.8892 N 0 0 0 0 0 0 3.5267 4.7201 2.0583 C 0 0 0 0 0 0 2.8487 3.8530 3.1352 C 0 0 0 0 0 0 3.6805 2.6912 3.4866 N 0 0 0 0 0 0 4.0591 1.8770 2.3230 C 0 0 0 0 0 0 4.7170 2.7208 1.2152 C 0 0 0 0 0 0 4.0302 2.3360 4.7473 C 0 0 0 0 0 0 4.7599 1.3670 4.9667 O 0 0 0 0 0 0 3.4732 3.1424 5.9226 C 0 0 0 0 0 0 3.7780 2.5442 7.3106 C 0 0 0 0 0 0 3.1210 3.3560 8.4235 C 0 0 0 0 0 0 2.4828 4.3846 8.1050 O 0 0 0 0 0 0 2.5406 0.8852 -0.5395 O 0 0 0 0 0 0 2.5353 -0.5330 -0.4819 C 0 0 0 0 0 0 -3.5090 2.6382 1.1976 H 0 0 0 0 0 0 -2.6395 2.6566 2.7514 H 0 0 0 0 0 0 -3.6314 4.0277 2.2699 H 0 0 0 0 0 0 -1.7411 1.1304 1.1020 H 0 0 0 0 0 0 0.1489 -0.1447 0.3114 H 0 0 0 0 0 0 0.4111 4.8089 0.4264 H 0 0 0 0 0 0 4.4177 5.1906 2.4762 H 0 0 0 0 0 0 2.8692 5.5349 1.7527 H 0 0 0 0 0 0 1.8847 3.4876 2.7834 H 0 0 0 0 0 0 2.6211 4.4998 3.9814 H 0 0 0 0 0 0 3.1593 1.3898 1.9557 H 0 0 0 0 0 0 4.7390 1.0634 2.5799 H 0 0 0 0 0 0 4.8776 2.1186 0.3201 H 0 0 0 0 0 0 5.7052 3.0426 1.5455 H 0 0 0 0 0 0 3.8738 4.1556 5.8779 H 0 0 0 0 0 0 2.3903 3.2131 5.8129 H 0 0 0 0 0 0 3.4149 1.5191 7.3786 H 0 0 0 0 0 0 4.8518 2.5193 7.4932 H 0 0 0 0 0 0 3.5020 -0.9071 -0.8189 H 0 0 0 0 0 0 2.3816 -0.8913 0.5370 H 0 0 0 0 0 0 1.7726 -0.9562 -1.1366 H 0 0 0 0 0 0 3.2636 2.9226 9.5848 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 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 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 47 -1 M END > ZINC02457597 > -17.4487 > 6.00888e-05 > 1 > ZINC02457597-611 $$$$ ZINC02457763 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.4073 -0.9315 -0.1128 C 0 0 0 0 0 0 0.1838 -0.2845 -0.3758 C 0 0 0 0 0 0 0.1396 1.1173 -0.5128 C 0 0 0 0 0 0 1.3347 1.8786 -0.4015 C 0 0 0 0 0 0 2.5523 1.2315 -0.1210 C 0 0 0 0 0 0 2.5856 -0.1694 0.0059 C 0 0 0 0 0 0 4.1458 -0.9876 0.3188 S 0 0 0 0 0 0 5.0452 -0.0327 0.9833 O 0 0 0 0 0 0 3.8665 -2.2973 0.9259 O 0 0 0 0 0 0 4.7759 -1.2762 -1.2711 N 0 0 0 0 0 0 4.1836 -2.3396 -2.1042 C 0 0 0 0 0 0 3.2365 -1.7626 -3.1738 C 0 0 0 0 0 0 3.9101 -0.7130 -3.9522 N 0 0 0 0 0 0 4.4116 0.3766 -3.1054 C 0 0 0 0 0 0 5.3746 -0.1632 -2.0318 C 0 0 0 0 0 0 4.1035 -0.7312 -5.2934 C 0 0 0 0 0 0 4.7240 0.1651 -5.8683 O 0 0 0 0 0 0 3.5193 -1.8892 -6.1047 C 0 0 0 0 0 0 3.7218 -1.7736 -7.6285 C 0 0 0 0 0 0 3.0782 -2.9459 -8.3642 C 0 0 0 0 0 0 2.5121 -3.8302 -7.6825 O 0 0 0 0 0 0 1.3291 3.2451 -0.5613 O 0 0 0 0 0 0 0.1665 3.7530 -1.2062 C 0 0 0 0 0 0 -1.0835 3.1299 -0.5657 C 0 0 0 0 0 0 -1.0711 1.7204 -0.7643 O 0 0 0 0 0 0 1.4520 -2.0060 -0.0075 H 0 0 0 0 0 0 -0.7241 -0.8621 -0.4709 H 0 0 0 0 0 0 3.4661 1.7990 -0.0259 H 0 0 0 0 0 0 4.9915 -2.8878 -2.5910 H 0 0 0 0 0 0 3.6607 -3.0644 -1.4792 H 0 0 0 0 0 0 2.3540 -1.3259 -2.7086 H 0 0 0 0 0 0 2.8590 -2.5871 -3.7771 H 0 0 0 0 0 0 3.5582 0.8724 -2.6462 H 0 0 0 0 0 0 4.9218 1.1543 -3.6760 H 0 0 0 0 0 0 5.6848 0.6356 -1.3576 H 0 0 0 0 0 0 6.2851 -0.5250 -2.5117 H 0 0 0 0 0 0 3.9703 -2.8208 -5.7613 H 0 0 0 0 0 0 2.4491 -1.9493 -5.9036 H 0 0 0 0 0 0 3.2837 -0.8510 -8.0083 H 0 0 0 0 0 0 4.7823 -1.7543 -7.8773 H 0 0 0 0 0 0 0.1487 4.8377 -1.1000 H 0 0 0 0 0 0 0.2074 3.5328 -2.2741 H 0 0 0 0 0 0 -1.1243 3.3529 0.5014 H 0 0 0 0 0 0 -1.9866 3.5413 -1.0168 H 0 0 0 0 0 0 3.1616 -2.9333 -9.6090 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 45 -1 M END > ZINC02457763 > -32.275 > 7.84104e-05 > 1 > ZINC02457763-612 $$$$ ZINC02457788 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.0295 3.9212 1.5162 C 0 0 0 0 0 0 -0.8658 3.1179 0.9725 C 0 0 0 0 0 0 -0.9434 1.7150 0.8963 C 0 0 0 0 0 0 0.1428 0.9695 0.3993 C 0 0 0 0 0 0 1.3342 1.6113 -0.0297 C 0 0 0 0 0 0 1.3993 3.0272 0.0490 C 0 0 0 0 0 0 0.3047 3.7698 0.5400 C 0 0 0 0 0 0 2.8656 3.9601 -0.4466 S 0 0 0 0 0 0 3.5668 3.2582 -1.5323 O 0 0 0 0 0 0 2.4737 5.3670 -0.6282 O 0 0 0 0 0 0 3.8865 3.9072 0.9582 N 0 0 0 0 0 0 3.5244 4.7035 2.1432 C 0 0 0 0 0 0 2.8523 3.8360 3.2228 C 0 0 0 0 0 0 3.6846 2.6686 3.5501 N 0 0 0 0 0 0 4.0032 1.8491 2.3731 C 0 0 0 0 0 0 4.6556 2.6857 1.2557 C 0 0 0 0 0 0 4.1124 2.3365 4.7925 C 0 0 0 0 0 0 4.8414 1.3616 4.9862 O 0 0 0 0 0 0 3.6512 3.1836 5.9804 C 0 0 0 0 0 0 4.0777 2.6435 7.3599 C 0 0 0 0 0 0 3.5249 3.5080 8.4900 C 0 0 0 0 0 0 2.8463 4.5147 8.1846 O 0 0 0 0 0 0 2.4296 0.9142 -0.4972 O 0 0 0 0 0 0 2.4067 -0.5046 -0.4657 C 0 0 0 0 0 0 -2.7067 4.1998 0.7086 H 0 0 0 0 0 0 -2.5904 3.3460 2.2536 H 0 0 0 0 0 0 -1.6799 4.8335 2.0013 H 0 0 0 0 0 0 -1.8363 1.2015 1.2239 H 0 0 0 0 0 0 0.0356 -0.1034 0.3651 H 0 0 0 0 0 0 0.3792 4.8461 0.5938 H 0 0 0 0 0 0 4.4314 5.1540 2.5486 H 0 0 0 0 0 0 2.8754 5.5325 1.8589 H 0 0 0 0 0 0 1.8831 3.4773 2.8785 H 0 0 0 0 0 0 2.6340 4.4753 4.0770 H 0 0 0 0 0 0 3.0788 1.3940 2.0254 H 0 0 0 0 0 0 4.6629 1.0122 2.6070 H 0 0 0 0 0 0 4.7792 2.0873 0.3523 H 0 0 0 0 0 0 5.6594 2.9798 1.5644 H 0 0 0 0 0 0 4.0393 4.1959 5.8633 H 0 0 0 0 0 0 2.5624 3.2453 5.9596 H 0 0 0 0 0 0 3.7193 1.6248 7.5045 H 0 0 0 0 0 0 5.1635 2.6196 7.4466 H 0 0 0 0 0 0 2.2628 -0.8797 0.5486 H 0 0 0 0 0 0 1.6293 -0.9057 -1.1170 H 0 0 0 0 0 0 3.3636 -0.8845 -0.8234 H 0 0 0 0 0 0 3.7886 3.1379 9.6520 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M CHG 1 46 -1 M END > ZINC02457788 > -9.41403 > 7.30086e-05 > 1 > ZINC02457788-613 $$$$ ZINC02465947 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 1.1001 4.4606 -4.2396 C 0 0 0 0 0 0 2.2754 4.0034 -3.3679 C 0 0 0 0 0 0 1.9817 2.6830 -2.6411 C 0 0 0 0 0 0 3.1486 2.2234 -1.7508 C 0 0 0 0 0 0 3.6870 -0.2148 -1.5954 C 0 0 0 0 0 0 3.3761 -0.5712 -3.0613 C 0 0 0 0 0 0 4.1685 -1.7920 -3.5524 C 0 0 0 0 0 0 3.8549 -2.1442 -5.0113 C 0 0 0 0 0 0 2.7887 0.9746 0.3867 C 0 0 0 0 0 0 1.6828 1.9058 0.8952 C 0 0 0 0 0 0 0.3648 1.7718 0.5748 C 0 0 0 0 0 0 -0.6044 2.5899 1.0844 N 0 0 0 0 0 0 -0.3256 3.6170 1.9630 C 0 0 0 0 0 0 1.0129 3.7735 2.2947 N 0 0 0 0 0 0 2.0610 2.9837 1.8185 C 0 0 0 0 0 0 3.2115 3.2415 2.1678 O 0 0 0 0 0 0 -1.1925 4.3503 2.4196 O 0 0 0 0 0 0 -0.2980 0.7625 -0.4042 C 0 0 0 0 0 0 0.4792 0.0754 -1.1020 O 0 0 0 0 0 0 0.8635 3.7230 -5.0075 H 0 0 0 0 0 0 0.2006 4.6164 -3.6420 H 0 0 0 0 0 0 1.3279 5.4006 -4.7431 H 0 0 0 0 0 0 2.5019 4.7840 -2.6400 H 0 0 0 0 0 0 3.1626 3.8949 -3.9932 H 0 0 0 0 0 0 1.7438 1.9107 -3.3744 H 0 0 0 0 0 0 1.0812 2.8060 -2.0376 H 0 0 0 0 0 0 3.3524 2.9912 -1.0027 H 0 0 0 0 0 0 4.0603 2.1588 -2.3462 H 0 0 0 0 0 0 4.7470 0.0071 -1.4644 H 0 0 0 0 0 0 3.4747 -1.0971 -0.9888 H 0 0 0 0 0 0 2.3071 -0.7742 -3.1618 H 0 0 0 0 0 0 3.5906 0.2737 -3.7160 H 0 0 0 0 0 0 5.2388 -1.6070 -3.4513 H 0 0 0 0 0 0 3.9428 -2.6547 -2.9234 H 0 0 0 0 0 0 4.4240 -3.0172 -5.3329 H 0 0 0 0 0 0 2.7969 -2.3752 -5.1435 H 0 0 0 0 0 0 4.1035 -1.3220 -5.6832 H 0 0 0 0 0 0 3.7661 1.2411 0.7906 H 0 0 0 0 0 0 2.5552 -0.0166 0.7784 H 0 0 0 0 0 0 1.2337 4.5198 2.9350 H 0 0 0 0 0 0 -1.5334 2.3285 0.7338 H 0 0 0 0 0 0 2.8651 0.9164 -1.0976 N 0 3 0 0 0 0 1.8870 0.6304 -1.3188 H 0 0 0 0 0 0 -1.5412 0.8346 -0.4716 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 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 27 1 0 0 0 4 28 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 42 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 41 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 42 43 1 0 0 0 M CHG 2 42 1 44 -1 M END > ZINC02465947 > -135.053 > 7.29181e-05 > 1 > ZINC02465947-614 $$$$ ZINC02470781 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.2505 2.5485 5.0191 C 0 0 0 0 0 0 -0.0500 3.2810 5.0905 C 0 0 0 0 0 0 -0.0046 4.6040 4.6089 C 0 0 0 0 0 0 -1.1616 5.1967 4.0699 C 0 0 0 0 0 0 -2.3645 4.4684 4.0038 C 0 0 0 0 0 0 -2.4074 3.1354 4.4654 C 0 0 0 0 0 0 -3.6826 2.3209 4.3395 C 0 0 0 0 0 0 -3.6300 1.3620 3.1320 C 0 0 1 0 0 0 -2.9235 0.5514 3.3171 H 0 0 0 0 0 0 -5.0142 0.7769 2.8505 C 0 0 0 0 0 0 -5.5413 1.0723 1.7484 O 0 0 0 0 0 0 -2.2587 1.5060 1.0381 C 0 0 2 0 0 0 -2.3633 0.4185 1.0425 H 0 0 0 0 0 0 -0.8436 1.8552 1.5454 C 0 0 0 0 0 0 0.1573 1.4945 0.4449 C 0 0 0 0 0 0 -0.6974 1.8232 -1.1227 S 0 0 0 0 0 0 -0.3029 3.1504 -1.6054 O 0 0 0 0 0 0 -0.6119 0.6270 -1.9656 O 0 0 0 0 0 0 -2.3729 1.9534 -0.4292 C 0 0 0 0 0 0 1.1520 5.3211 4.6583 O 0 0 0 0 0 0 -1.2787 1.5335 5.3918 H 0 0 0 0 0 0 0.8286 2.8186 5.5169 H 0 0 0 0 0 0 -1.1257 6.2186 3.7187 H 0 0 0 0 0 0 -3.2489 4.9481 3.6080 H 0 0 0 0 0 0 -4.5452 2.9872 4.2708 H 0 0 0 0 0 0 -3.8325 1.7457 5.2557 H 0 0 0 0 0 0 -0.6035 1.3428 2.4778 H 0 0 0 0 0 0 -0.7744 2.9268 1.7425 H 0 0 0 0 0 0 0.4155 0.4350 0.4500 H 0 0 0 0 0 0 1.0791 2.0761 0.4745 H 0 0 0 0 0 0 -2.6719 2.9936 -0.5543 H 0 0 0 0 0 0 -3.0427 1.3274 -1.0223 H 0 0 0 0 0 0 1.8418 4.9170 5.1628 H 0 0 0 0 0 0 -5.4994 0.0465 3.7261 O 0 5 0 0 0 0 -3.3232 2.0770 1.8898 N 0 3 0 0 0 0 -3.2803 3.0664 2.0585 H 0 0 0 0 0 0 -4.2576 1.8329 1.4981 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 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 35 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 12 35 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 20 33 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC02470781 > 8_S_35_10_7_9 > 12_R_35_19_14_13 > -137.886 > 8.01599e-05 > 1 > 8_S_35_10_7_9 > 12_R_35_19_14_13 > 8_S_35_10_7_9 > 12_R_35_19_14_13 > ZINC02470781-615 $$$$ ZINC02470782 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.7881 6.6509 0.5820 C 0 0 0 0 0 0 -0.2472 6.9239 1.4960 C 0 0 0 0 0 0 -0.1013 6.5805 2.8529 C 0 0 0 0 0 0 1.0859 5.9680 3.3005 C 0 0 0 0 0 0 2.1213 5.6906 2.3871 C 0 0 0 0 0 0 1.9725 6.0246 1.0245 C 0 0 0 0 0 0 3.0638 5.6682 0.0295 C 0 0 0 0 0 0 3.1155 4.1491 -0.2255 C 0 0 2 0 0 0 3.5744 3.6337 0.6205 H 0 0 0 0 0 0 3.8427 3.8567 -1.5308 C 0 0 0 0 0 0 3.1424 3.9085 -2.5708 O 0 0 0 0 0 0 1.4515 2.2997 0.0644 C 0 0 2 0 0 0 1.5800 2.3701 1.1466 H 0 0 0 0 0 0 2.3489 1.1486 -0.4562 C 0 0 0 0 0 0 1.7203 -0.1970 -0.0585 C 0 0 0 0 0 0 -0.0370 0.1306 0.2687 S 0 0 0 0 0 0 -0.2539 0.0600 1.7176 O 0 0 0 0 0 0 -0.8761 -0.6025 -0.6840 O 0 0 0 0 0 0 -0.0006 1.8803 -0.1977 C 0 0 0 0 0 0 -1.1167 6.8441 3.7214 O 0 0 0 0 0 0 0.6652 6.9354 -0.4543 H 0 0 0 0 0 0 -1.1538 7.4076 1.1599 H 0 0 0 0 0 0 1.2132 5.7073 4.3414 H 0 0 0 0 0 0 3.0300 5.2222 2.7399 H 0 0 0 0 0 0 4.0283 6.0062 0.4127 H 0 0 0 0 0 0 2.9083 6.2200 -0.9008 H 0 0 0 0 0 0 3.3752 1.2254 -0.0922 H 0 0 0 0 0 0 2.4072 1.1961 -1.5458 H 0 0 0 0 0 0 2.1504 -0.6069 0.8554 H 0 0 0 0 0 0 1.8006 -0.9505 -0.8428 H 0 0 0 0 0 0 -0.2767 1.9223 -1.2520 H 0 0 0 0 0 0 -0.7477 2.4050 0.3979 H 0 0 0 0 0 0 -0.9051 6.6874 4.6293 H 0 0 0 0 0 0 4.9925 3.4063 -1.4309 O 0 5 0 0 0 0 1.7790 3.6222 -0.5165 N 0 3 0 0 0 0 1.9462 3.5757 -1.5372 H 0 0 0 0 0 0 1.1187 4.3492 -0.2985 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 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 35 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 12 35 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 20 33 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC02470782 > 8_R_35_10_7_9 > 12_R_35_19_14_13 > -138.584 > 5.73945e-05 > 1 > 8_R_35_10_7_9 > 12_R_35_19_14_13 > 8_R_35_10_7_9 > 12_R_35_19_14_13 > ZINC02470782-616 $$$$ ZINC02477405 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.6018 -1.0990 4.4163 C 0 0 0 0 0 0 -5.0147 -0.7658 3.0405 C 0 0 0 0 0 0 -3.7618 0.1187 3.1356 C 0 0 0 0 0 0 -3.2056 0.3914 1.8174 N 0 0 0 0 0 0 -3.5899 1.3886 1.0120 C 0 0 0 0 0 0 -4.4728 2.1919 1.2989 O 0 0 0 0 0 0 -2.8360 1.5216 -0.3061 C 0 0 0 0 0 0 -1.4629 1.9869 -0.0609 N 0 0 0 0 0 0 -1.2866 3.3718 0.1684 C 0 0 0 0 0 0 -0.1420 3.9634 0.3459 N 0 0 0 0 0 0 0.9326 3.1019 0.2878 C 0 0 0 0 0 0 0.9244 1.7454 0.0800 C 0 0 0 0 0 0 -0.4213 1.1167 -0.0891 C 0 0 0 0 0 0 -0.5973 -0.0993 -0.2084 O 0 0 0 0 0 0 2.2344 1.1484 0.0685 C 0 0 0 0 0 0 3.2225 2.0867 0.2996 C 0 0 0 0 0 0 2.5536 3.6925 0.4942 S 0 0 0 0 0 0 4.7015 1.9776 0.4137 C 0 0 0 0 0 0 5.2260 0.8436 0.3448 O 0 0 0 0 0 0 2.5362 -0.3107 -0.1544 C 0 0 0 0 0 0 -6.4899 -1.7237 4.3188 H 0 0 0 0 0 0 -4.8819 -1.6376 5.0332 H 0 0 0 0 0 0 -5.8903 -0.1928 4.9500 H 0 0 0 0 0 0 -5.7739 -0.2607 2.4411 H 0 0 0 0 0 0 -4.7738 -1.6923 2.5175 H 0 0 0 0 0 0 -2.9956 -0.3776 3.7325 H 0 0 0 0 0 0 -3.9933 1.0559 3.6464 H 0 0 0 0 0 0 -2.4480 -0.1991 1.4961 H 0 0 0 0 0 0 -3.3645 2.2269 -0.9498 H 0 0 0 0 0 0 -2.8717 0.5704 -0.8399 H 0 0 0 0 0 0 -2.2206 3.9367 0.1863 H 0 0 0 0 0 0 3.3562 -0.4330 -0.8627 H 0 0 0 0 0 0 2.8473 -0.7871 0.7752 H 0 0 0 0 0 0 1.6988 -0.8730 -0.5580 H 0 0 0 0 0 0 5.3864 3.0114 0.5785 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02477405 > -26.5733 > 0.000106728 > 1 > ZINC02477405-617 $$$$ ZINC02486801 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -3.2413 -0.0636 1.4312 C 0 0 0 0 0 0 -1.7126 0.0660 1.5123 C 0 0 0 0 0 0 -1.1665 -0.7739 2.6789 C 0 0 0 0 0 0 -1.0610 -0.3116 0.1628 C 0 0 0 0 0 0 0.4543 -0.0168 0.0488 C 0 0 1 0 0 0 0.9791 -0.5384 0.8499 H 0 0 0 0 0 0 1.0279 -0.5224 -1.2812 C 0 0 0 0 0 0 1.3265 0.2069 -2.2291 O 0 0 0 0 0 0 1.1259 -1.8582 -1.2785 O 0 0 0 0 0 0 1.6314 -2.5124 -2.4285 C 0 0 0 0 0 0 0.7033 1.4161 0.1633 N 0 0 0 0 0 0 1.3163 2.0208 1.1853 C 0 0 0 0 0 0 1.7003 1.4120 2.1804 O 0 0 0 0 0 0 1.5428 3.5272 1.0824 C 0 0 0 0 0 0 0.6963 4.3293 -0.3163 S 0 0 0 0 0 0 1.1200 6.0283 -0.1817 C 0 0 0 0 0 0 0.6254 6.9303 -1.0722 N 0 0 0 0 0 0 1.2001 8.0142 -0.5803 C 0 0 0 0 0 0 1.9609 7.7839 0.4953 N 0 0 0 0 0 0 2.4919 8.4508 1.0351 H 0 0 0 0 0 0 1.9243 6.4612 0.7832 N 0 0 0 0 0 0 1.0536 9.2820 -1.0991 N 0 0 0 0 0 0 -3.7123 0.2386 2.3672 H 0 0 0 0 0 0 -3.6505 0.5700 0.6435 H 0 0 0 0 0 0 -3.5446 -1.0904 1.2237 H 0 0 0 0 0 0 -1.4941 1.1134 1.7245 H 0 0 0 0 0 0 -0.0977 -0.6143 2.8233 H 0 0 0 0 0 0 -1.6540 -0.5057 3.6167 H 0 0 0 0 0 0 -1.3262 -1.8400 2.5153 H 0 0 0 0 0 0 -1.5761 0.2153 -0.6422 H 0 0 0 0 0 0 -1.2372 -1.3723 -0.0237 H 0 0 0 0 0 0 1.0047 -2.3097 -3.2980 H 0 0 0 0 0 0 2.6477 -2.1825 -2.6480 H 0 0 0 0 0 0 1.6504 -3.5899 -2.2655 H 0 0 0 0 0 0 0.4890 1.9837 -0.6459 H 0 0 0 0 0 0 1.2085 3.9931 2.0097 H 0 0 0 0 0 0 2.6141 3.7121 1.0017 H 0 0 0 0 0 0 1.4988 10.1012 -0.7166 H 0 0 0 0 0 0 0.4716 9.4146 -1.9141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02486801 > 5_S_11_7_4_6 > -56.8923 > 9.37966e-05 > 1 > 5_S_11_7_4_6 > 5_S_11_7_4_6 > ZINC02486801-618 $$$$ ZINC02489358 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.7732 9.4115 -4.9885 C 0 0 0 0 0 0 0.0486 8.1656 -4.4653 C 0 0 0 0 0 0 0.7454 7.5469 -3.2451 C 0 0 0 0 0 0 0.0163 6.2996 -2.7256 C 0 0 0 0 0 0 0.7060 5.7410 -1.5718 N 0 0 0 0 0 0 0.3082 4.6356 -0.9336 C 0 0 0 0 0 0 -0.6841 3.9916 -1.2657 O 0 0 0 0 0 0 1.1458 4.1839 0.2551 C 0 0 0 0 0 0 1.9286 3.0166 -0.1209 N 0 0 0 0 0 0 1.4339 1.6644 -0.0278 C 0 0 2 0 0 0 1.5659 1.3187 1.0058 H 0 0 0 0 0 0 2.3894 1.0392 -0.9913 C 0 0 2 0 0 0 2.2503 1.3795 -2.0268 H 0 0 0 0 0 0 1.8932 -0.3117 -0.8839 N 0 0 0 0 0 0 0.5474 -0.2008 -0.8690 C 0 0 0 0 0 0 -0.2421 -1.1008 -1.1129 O 0 0 0 0 0 0 0.2328 1.0717 -0.5570 N 0 0 0 0 0 0 3.5950 1.6401 -0.4733 N 0 0 0 0 0 0 3.2749 2.9218 -0.1969 C 0 0 0 0 0 0 4.0731 3.8396 -0.0493 O 0 0 0 0 0 0 1.7932 9.1773 -5.2950 H 0 0 0 0 0 0 0.2557 9.8274 -5.8537 H 0 0 0 0 0 0 0.8221 10.1906 -4.2271 H 0 0 0 0 0 0 -0.0166 7.4259 -5.2646 H 0 0 0 0 0 0 -0.9781 8.4291 -4.2070 H 0 0 0 0 0 0 0.8078 8.2918 -2.4503 H 0 0 0 0 0 0 1.7714 7.2866 -3.5103 H 0 0 0 0 0 0 -0.0444 5.5426 -3.5101 H 0 0 0 0 0 0 -1.0093 6.5482 -2.4456 H 0 0 0 0 0 0 1.5454 6.2005 -1.2518 H 0 0 0 0 0 0 0.4814 3.9258 1.0801 H 0 0 0 0 0 0 1.7890 4.9921 0.6076 H 0 0 0 0 0 0 2.3604 -1.1434 -1.2096 H 0 0 0 0 0 0 -0.7004 1.4531 -0.4890 H 0 0 0 0 0 0 4.5355 1.3454 -0.6814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC02489358 > 10_R_9_17_12_11 > 12_R_18_14_10_13 > 26.5797 > 0.000191955 > 1 > 10_R_9_17_12_11 > 12_R_18_14_10_13 > 10_R_9_17_12_11 > 12_R_18_14_10_13 > ZINC02489358-619 $$$$ ZINC02504147 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.6659 -1.0525 0.5424 C 0 0 0 0 0 0 -0.9279 -0.0349 -0.1112 O 0 0 0 0 0 0 -0.5103 0.9967 0.7697 C 0 0 0 0 0 0 0.3083 2.0093 -0.0359 C 0 0 0 0 0 0 -0.4400 2.3910 -1.2322 N 0 0 1 0 0 0 0.2935 2.1778 -2.7645 S 0 0 0 0 0 0 -0.6494 2.7134 -3.7558 O 0 0 0 0 0 0 1.6660 2.6953 -2.6629 O 0 0 0 0 0 0 0.3484 0.3946 -2.9382 C 0 0 0 0 0 0 1.5274 -0.3074 -2.6239 C 0 0 0 0 0 0 1.5557 -1.7112 -2.7431 C 0 0 0 0 0 0 0.4085 -2.4128 -3.1797 C 0 0 0 0 0 0 -0.7662 -1.6967 -3.5021 C 0 0 0 0 0 0 -0.7967 -0.2930 -3.3826 C 0 0 0 0 0 0 0.4327 -3.9304 -3.3028 C 0 0 1 0 0 0 -0.5379 -4.2461 -3.6909 H 0 0 0 0 0 0 1.4906 -4.4955 -4.2623 C 0 0 0 0 0 0 1.7748 -5.8518 -3.6416 C 0 0 0 0 0 0 2.3707 -6.7554 -4.2144 O 0 0 0 0 0 0 1.2934 -5.9158 -2.4038 N 0 0 0 0 0 0 0.6548 -4.6836 -1.9799 C 0 0 0 0 0 0 -1.0705 -1.5370 1.3173 H 0 0 0 0 0 0 -2.5743 -0.6535 0.9957 H 0 0 0 0 0 0 -1.9572 -1.8135 -0.1819 H 0 0 0 0 0 0 0.0920 0.5913 1.5845 H 0 0 0 0 0 0 -1.3810 1.4828 1.2134 H 0 0 0 0 0 0 1.2687 1.5754 -0.3169 H 0 0 0 0 0 0 0.5252 2.8991 0.5558 H 0 0 0 0 0 0 -1.3583 1.9505 -1.2462 H 0 0 0 0 0 0 2.4001 0.2359 -2.2919 H 0 0 0 0 0 0 2.4636 -2.2436 -2.4982 H 0 0 0 0 0 0 -1.6507 -2.2156 -3.8430 H 0 0 0 0 0 0 -1.6900 0.2632 -3.6270 H 0 0 0 0 0 0 1.1334 -4.5736 -5.2892 H 0 0 0 0 0 0 2.4158 -3.9197 -4.2554 H 0 0 0 0 0 0 1.3871 -6.7347 -1.8218 H 0 0 0 0 0 0 1.3397 -4.1513 -1.3182 H 0 0 0 0 0 0 -0.2770 -4.8585 -1.4408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 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 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02504147 > 15_R_21_12_17_16 > -17.6685 > 0.000103075 > 1 > 5_S_6_4_29 > 15_R_21_12_17_16 > 5_S_6_4_29 > 15_R_21_12_17_16 > ZINC02504147-620 $$$$ ZINC02506543 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.4324 6.7443 -4.4453 C 0 0 0 0 0 0 -3.6713 6.3871 -3.1841 C 0 0 0 0 0 0 -3.2748 7.3773 -2.2608 C 0 0 0 0 0 0 -2.5655 6.9774 -1.0948 C 0 0 0 0 0 0 -2.2947 5.5892 -0.9236 C 0 0 0 0 0 0 -2.7331 4.7012 -1.9245 C 0 0 0 0 0 0 -3.4108 5.0830 -3.0221 N 0 0 0 0 0 0 -1.5256 5.0422 0.2763 C 0 0 0 0 0 0 -1.4153 3.6149 0.2669 O 0 0 0 0 0 0 -0.6034 3.0821 1.2925 C 0 0 1 0 0 0 -0.9797 3.5061 2.2340 H 0 0 0 0 0 0 -0.7444 1.5463 1.3044 C 0 0 2 0 0 0 -0.4329 1.1831 2.2852 H 0 0 0 0 0 0 0.1126 0.8570 0.2200 C 0 0 2 0 0 0 0.2114 -0.1934 0.4966 H 0 0 0 0 0 0 1.5230 1.4711 0.1192 C 0 0 1 0 0 0 1.9906 1.1126 -0.7993 H 0 0 0 0 0 0 1.4358 3.0126 0.0462 C 0 0 1 0 0 0 0.8748 3.3030 -0.8444 H 0 0 0 0 0 0 0.7452 3.4708 1.2185 O 0 0 0 0 0 0 2.8015 3.7164 0.0203 C 0 0 0 0 0 0 2.6705 5.1096 -0.2643 O 0 0 0 0 0 0 2.3418 1.0446 1.2097 O 0 0 0 0 0 0 -0.5617 0.8783 -1.0347 O 0 0 0 0 0 0 -2.1231 1.2515 1.0922 O 0 0 0 0 0 0 -2.1346 8.0196 -0.1114 C 0 0 0 0 0 0 -1.6219 7.8110 0.9897 O 0 0 0 0 0 0 -3.5841 8.6898 -2.5091 O 0 0 0 0 0 0 -5.3761 7.2281 -4.1942 H 0 0 0 0 0 0 -3.8417 7.4175 -5.0661 H 0 0 0 0 0 0 -4.6576 5.8549 -5.0351 H 0 0 0 0 0 0 -2.5457 3.6400 -1.8563 H 0 0 0 0 0 0 -2.0298 5.3373 1.1973 H 0 0 0 0 0 0 -0.5252 5.4793 0.2777 H 0 0 0 0 0 0 3.3065 3.5877 0.9788 H 0 0 0 0 0 0 3.4395 3.2625 -0.7385 H 0 0 0 0 0 0 3.5154 5.5430 -0.0835 H 0 0 0 0 0 0 2.4943 0.0930 1.1254 H 0 0 0 0 0 0 -1.4542 0.5395 -0.8596 H 0 0 0 0 0 0 -2.4219 1.9449 0.4766 H 0 0 0 0 0 0 -2.3123 9.0441 -0.4366 H 0 0 0 0 0 0 -4.0481 8.8285 -3.3224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC02506543 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 7.43953 > 8.31615e-05 > 1 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC02506543-621 $$$$ ZINC02508280 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.5657 2.9243 1.4189 C 0 0 0 0 0 0 -1.2435 3.4979 2.5134 C 0 0 0 0 0 0 -2.0269 2.6977 3.3782 C 0 0 0 0 0 0 -2.1143 1.3086 3.1239 C 0 0 0 0 0 0 -1.4373 0.7326 2.0300 C 0 0 0 0 0 0 -0.6621 1.5398 1.1732 C 0 0 0 0 0 0 0.0635 0.9260 -0.0065 C 0 0 0 0 0 0 -0.5544 1.2878 -1.2325 O 0 0 0 0 0 0 -0.1137 0.7582 -2.3731 C 0 0 0 0 0 0 0.8199 -0.0351 -2.4876 O 0 0 0 0 0 0 -0.9355 1.2581 -3.5679 C 0 0 2 0 0 0 -0.9872 2.3473 -3.5313 H 0 0 0 0 0 0 -2.3740 0.6700 -3.5576 C 0 0 0 0 0 0 -3.4269 1.4367 -4.3990 C 0 0 0 0 0 0 -3.2788 1.2888 -5.9156 C 0 0 0 0 0 0 -2.1724 1.1135 -6.4169 O 0 0 0 0 0 0 -4.3711 1.3467 -6.6621 N 0 0 0 0 0 0 0.6649 1.4048 -4.8511 H 0 0 0 0 0 0 0.1000 -0.1181 -4.6419 H 0 0 0 0 0 0 -2.7418 3.3014 4.5223 N 0 3 0 0 0 0 -3.4092 2.5638 5.2397 O 0 0 0 0 0 0 -2.6393 4.5117 4.6923 O 0 5 0 0 0 0 0.0292 3.5525 0.7715 H 0 0 0 0 0 0 -1.1609 4.5610 2.6928 H 0 0 0 0 0 0 -2.7050 0.6790 3.7750 H 0 0 0 0 0 0 -1.5173 -0.3313 1.8566 H 0 0 0 0 0 0 0.0760 -0.1600 0.1013 H 0 0 0 0 0 0 1.1015 1.2623 -0.0008 H 0 0 0 0 0 0 -2.3610 -0.3829 -3.8460 H 0 0 0 0 0 0 -2.7483 0.6725 -2.5317 H 0 0 0 0 0 0 -4.4186 1.0780 -4.1174 H 0 0 0 0 0 0 -3.4104 2.4985 -4.1481 H 0 0 0 0 0 0 -5.2841 1.4914 -6.2550 H 0 0 0 0 0 0 -4.2829 1.2485 -7.6643 H 0 0 0 0 0 0 -0.1702 0.8484 -4.7601 N 0 3 0 0 0 0 -0.7727 0.9513 -5.5826 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 35 36 1 0 0 0 M CHG 3 20 1 22 -1 35 1 M END > ZINC02508280 > 11_S_35_9_13_12 > -49.7837 > 7.27843e-05 > 1 > 11_S_35_9_13_12 > 11_S_35_9_13_12 > ZINC02508280-622 $$$$ ZINC02509729 3D Structure written by MMmdl. 32 31 0 0 1 0 999 V2000 -3.7923 -0.7037 -1.2179 C 0 0 0 0 0 0 -3.2228 0.6892 -0.9941 C 0 0 0 0 0 0 -3.7715 1.6614 -1.5085 O 0 0 0 0 0 0 -2.1273 0.7573 -0.2393 N 0 0 0 0 0 0 -1.2759 1.9013 0.0405 C 0 0 1 0 0 0 -1.3144 2.6129 -0.7855 H 0 0 0 0 0 0 -1.6596 2.5955 1.3635 C 0 0 0 0 0 0 -3.1178 3.6709 1.1665 S 0 0 0 0 0 0 -3.1619 4.4298 2.8114 C 0 0 0 0 0 0 -4.2750 5.4810 2.8970 C 0 0 0 0 0 0 -4.2589 6.2853 4.2053 C 0 0 1 0 0 0 -3.2648 6.7009 4.3798 H 0 0 0 0 0 0 -5.2954 7.4173 4.2202 C 0 0 0 0 0 0 -5.3566 7.9580 5.5327 O 0 0 0 0 0 0 -4.6097 5.4730 5.3000 O 0 0 0 0 0 0 0.1509 1.3381 0.0899 C 0 0 0 0 0 0 0.2608 0.0981 0.2648 O 0 0 0 0 0 0 -4.0960 -1.1428 -0.2682 H 0 0 0 0 0 0 -4.6616 -0.6592 -1.8734 H 0 0 0 0 0 0 -3.0431 -1.3466 -1.6797 H 0 0 0 0 0 0 -1.5977 -0.0790 0.0023 H 0 0 0 0 0 0 -1.8307 1.8609 2.1504 H 0 0 0 0 0 0 -0.8272 3.2201 1.6912 H 0 0 0 0 0 0 -3.3097 3.6545 3.5642 H 0 0 0 0 0 0 -2.1927 4.8890 3.0077 H 0 0 0 0 0 0 -4.1587 6.1706 2.0601 H 0 0 0 0 0 0 -5.2435 4.9981 2.7617 H 0 0 0 0 0 0 -5.0246 8.1947 3.5038 H 0 0 0 0 0 0 -6.2813 7.0430 3.9377 H 0 0 0 0 0 0 -5.9838 8.6662 5.5343 H 0 0 0 0 0 0 -4.8857 6.1047 5.9585 H 0 0 0 0 0 0 1.0983 2.1440 -0.0117 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02509729 > 5_R_4_7_16_6 > 11_S_15_13_10_12 > -38.1613 > 6.6298e-05 > 1 > 5_R_4_7_16_6 > 11_S_15_13_10_12 > 5_R_4_7_16_6 > 11_S_15_13_10_12 > ZINC02509729-623 $$$$ ZINC02509781 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 1.7162 -4.2172 0.7309 C 0 0 0 0 0 0 1.7010 -4.2110 -0.8022 C 0 0 0 0 0 0 1.5717 -2.7323 -1.1334 C 0 0 0 0 0 0 1.5086 -2.3109 -2.2859 O 0 0 0 0 0 0 1.5294 -1.9866 -0.0248 N 0 0 0 0 0 0 1.5936 -2.7413 1.0766 C 0 0 0 0 0 0 1.5535 -2.3293 2.2336 O 0 0 0 0 0 0 1.3911 -0.5285 -0.0175 C 0 0 0 0 0 0 -0.0880 -0.1123 -0.0012 C 0 0 0 0 0 0 -0.2142 1.3375 0.0060 N 0 0 0 0 0 0 -1.3896 1.9741 0.0205 C 0 0 0 0 0 0 -2.4650 1.3797 0.0289 O 0 0 0 0 0 0 -1.3454 3.5057 0.0263 C 0 0 0 0 0 0 -2.7486 4.1435 0.0434 C 0 0 0 0 0 0 -2.7227 5.6794 0.0495 C 0 0 0 0 0 0 -4.1398 6.2724 0.0666 C 0 0 0 0 0 0 -4.1426 7.8085 0.0729 C 0 0 0 0 0 0 -5.4917 9.3548 0.0932 H 0 0 0 0 0 0 -6.0184 8.0304 -0.7302 H 0 0 0 0 0 0 0.8769 -4.7734 1.1488 H 0 0 0 0 0 0 2.6453 -4.6225 1.1320 H 0 0 0 0 0 0 0.8535 -4.7638 -1.2078 H 0 0 0 0 0 0 2.6220 -4.6130 -1.2249 H 0 0 0 0 0 0 1.8909 -0.1091 -0.8931 H 0 0 0 0 0 0 1.9082 -0.1162 0.8513 H 0 0 0 0 0 0 -0.5886 -0.5190 0.8802 H 0 0 0 0 0 0 -0.6061 -0.5119 -0.8758 H 0 0 0 0 0 0 0.6340 1.8815 -0.0004 H 0 0 0 0 0 0 -0.7782 3.8295 0.8995 H 0 0 0 0 0 0 -0.7963 3.8367 -0.8558 H 0 0 0 0 0 0 -3.3094 3.7902 -0.8243 H 0 0 0 0 0 0 -3.2913 3.7830 0.9196 H 0 0 0 0 0 0 -2.1627 6.0262 0.9198 H 0 0 0 0 0 0 -2.1808 6.0334 -0.8293 H 0 0 0 0 0 0 -4.6849 5.9012 -0.8035 H 0 0 0 0 0 0 -4.6668 5.8940 0.9448 H 0 0 0 0 0 0 -3.6032 8.1815 0.9458 H 0 0 0 0 0 0 -3.6213 8.1887 -0.8078 H 0 0 0 0 0 0 -5.5173 8.3444 0.0894 N 0 3 0 0 0 0 -6.0014 8.0236 0.9165 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 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 39 1 0 0 0 19 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC02509781 > -16.236 > 9.56448e-05 > 1 > ZINC02509781-624 $$$$ ZINC02511553 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.4209 4.0669 1.1644 C 0 0 0 0 0 0 -2.4475 4.8904 0.6332 C 0 0 0 0 0 0 -2.8636 4.7159 -0.7258 C 0 0 0 0 0 0 -2.2682 3.7078 -1.5242 C 0 0 0 0 0 0 -1.2619 2.9123 -0.9607 C 0 0 0 0 0 0 -0.8495 3.0879 0.3406 C 0 0 0 0 0 0 0.1289 2.1947 0.6336 O 0 0 0 0 0 0 0.3272 1.4463 -0.5385 C 0 0 0 0 0 0 -0.5546 1.9044 -1.5311 O 0 0 0 0 0 0 -3.9053 5.5508 -1.3419 N 0 3 0 0 0 0 -4.8332 4.9766 -1.9020 O 0 0 0 0 0 0 -3.7636 6.7678 -1.3135 O 0 5 0 0 0 0 -3.0940 5.9164 1.5713 C 0 0 2 0 0 0 -3.9369 6.3994 1.0827 H 0 0 0 0 0 0 -2.1062 7.0592 1.9729 C 0 0 0 0 0 0 -2.5307 7.8972 3.1954 C 0 0 0 0 0 0 -2.7767 7.2819 4.2649 O 0 0 0 0 0 0 -3.7041 5.3335 2.7599 N 0 0 0 0 0 0 -4.2915 4.1650 3.0350 C 0 0 0 0 0 0 -4.5259 3.3030 2.1938 O 0 0 0 0 0 0 -4.7155 3.9303 4.5013 C 0 0 2 0 0 0 -4.1737 3.0422 4.8297 H 0 0 0 0 0 0 -6.2292 3.6392 4.5903 C 0 0 0 0 0 0 -6.6854 3.4849 6.0516 C 0 0 0 0 0 0 -6.2821 4.7107 6.8902 C 0 0 0 0 0 0 -4.3378 5.1124 5.4331 C 0 0 0 0 0 0 -1.0928 4.1805 2.1866 H 0 0 0 0 0 0 -2.5805 3.5600 -2.5472 H 0 0 0 0 0 0 0.1348 0.3920 -0.3369 H 0 0 0 0 0 0 1.3561 1.5671 -0.8797 H 0 0 0 0 0 0 -1.1329 6.6430 2.2288 H 0 0 0 0 0 0 -1.9358 7.7206 1.1227 H 0 0 0 0 0 0 -3.5272 5.9852 3.5358 H 0 0 0 0 0 0 -6.7878 4.4470 4.1125 H 0 0 0 0 0 0 -6.4710 2.7351 4.0275 H 0 0 0 0 0 0 -7.7682 3.3514 6.0846 H 0 0 0 0 0 0 -6.2555 2.5768 6.4776 H 0 0 0 0 0 0 -6.8041 5.6001 6.5307 H 0 0 0 0 0 0 -6.5763 4.5722 7.9316 H 0 0 0 0 0 0 -3.2532 5.2239 5.4749 H 0 0 0 0 0 0 -4.7628 6.0466 5.0593 H 0 0 0 0 0 0 -2.6541 9.1251 3.0490 O 0 5 0 0 0 0 -4.8218 4.9369 6.8152 N 0 3 0 0 0 0 -4.3271 4.1623 7.2308 H 0 0 0 0 0 0 -4.5790 5.7848 7.3121 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 13 1 0 0 0 3 4 1 0 0 0 3 10 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 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 10 11 2 0 0 0 10 12 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 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 43 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 43 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 4 10 1 12 -1 42 -1 43 1 M END > ZINC02511553 > 13_S_18_2_15_14 > 21_R_19_26_23_22 > -42.318 > 8.11391e-05 > 1 > 13_S_18_2_15_14 > 21_R_19_26_23_22 > 13_S_18_2_15_14 > 21_R_19_26_23_22 > ZINC02511553-625 $$$$ ZINC02511793 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.6268 -1.1451 -0.8336 C 0 0 0 0 0 0 1.2748 -0.0326 0.1665 C 0 0 1 0 0 0 1.2763 -0.4155 1.1885 H 0 0 0 0 0 0 2.2787 1.1233 0.0291 C 0 0 1 0 0 0 2.8112 1.2714 0.9702 H 0 0 0 0 0 0 3.2506 0.8275 -1.1284 C 0 0 2 0 0 0 2.7921 1.1425 -2.0679 H 0 0 0 0 0 0 3.3834 -0.9706 -1.2078 S 0 0 0 0 0 0 4.6156 1.5184 -0.9673 C 0 0 0 0 0 0 5.5287 1.3599 -2.1949 C 0 0 0 0 0 0 6.8651 2.1013 -2.0361 C 0 0 0 0 0 0 7.7815 1.9314 -3.2616 C 0 0 0 0 0 0 9.1329 2.6296 -3.0967 C 0 0 0 0 0 0 9.2428 3.6478 -2.4157 O 0 0 0 0 0 0 10.1823 2.0912 -3.7332 N 0 0 0 0 0 0 11.5522 2.5783 -3.6020 C 0 0 0 0 0 0 11.7590 3.9306 -4.3181 C 0 0 0 0 0 0 13.1176 4.5731 -3.9991 C 0 0 0 0 0 0 14.1026 6.3499 -4.3064 H 0 0 0 0 0 0 13.1036 5.9303 -5.5472 H 0 0 0 0 0 0 1.4138 2.2526 -0.2500 N 0 0 0 0 0 0 0.1318 1.9240 -0.3495 C 0 0 0 0 0 0 -0.7804 2.6914 -0.6072 O 0 0 0 0 0 0 0.0122 0.6221 -0.1189 N 0 0 0 0 0 0 1.4039 -2.1394 -0.4452 H 0 0 0 0 0 0 1.0739 -1.0209 -1.7659 H 0 0 0 0 0 0 4.4503 2.5812 -0.7855 H 0 0 0 0 0 0 5.1184 1.1319 -0.0798 H 0 0 0 0 0 0 5.7221 0.3009 -2.3714 H 0 0 0 0 0 0 5.0102 1.7285 -3.0811 H 0 0 0 0 0 0 6.6724 3.1621 -1.8668 H 0 0 0 0 0 0 7.3789 1.7386 -1.1443 H 0 0 0 0 0 0 7.9438 0.8690 -3.4473 H 0 0 0 0 0 0 7.2928 2.3368 -4.1481 H 0 0 0 0 0 0 10.0222 1.2413 -4.2564 H 0 0 0 0 0 0 11.7841 2.6688 -2.5381 H 0 0 0 0 0 0 12.2321 1.8251 -4.0025 H 0 0 0 0 0 0 11.6442 3.7894 -5.3942 H 0 0 0 0 0 0 10.9704 4.6221 -4.0177 H 0 0 0 0 0 0 13.2611 4.6208 -2.9177 H 0 0 0 0 0 0 13.9291 3.9632 -4.4004 H 0 0 0 0 0 0 1.7356 3.1984 -0.3762 H 0 0 0 0 0 0 -0.8818 0.1569 -0.1243 H 0 0 0 0 0 0 13.2076 5.9434 -4.5423 N 0 3 0 0 0 0 12.4745 6.5137 -4.1416 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 44 1 0 0 0 19 44 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02511793 > 2_R_24_1_4_3 > 4_S_21_6_2_5 > 6_R_8_4_9_7 > 0.236992 > 0.000114155 > 1 > 2_R_24_1_4_3 > 4_S_21_6_2_5 > 6_R_8_4_9_7 > 2_R_24_1_4_3 > 4_S_21_6_2_5 > 6_R_8_4_9_7 > ZINC02511793-626 $$$$ ZINC02517132 3D Structure written by MMmdl. 39 38 0 0 1 0 999 V2000 2.3212 1.5324 -1.7353 C 0 0 0 0 0 0 2.1350 1.0384 -0.2848 C 0 0 0 0 0 0 3.2051 1.6957 0.6037 C 0 0 0 0 0 0 2.2756 -0.4951 -0.1786 C 0 0 0 0 0 0 0.8986 1.4953 0.2738 O 0 0 0 0 0 0 -0.3270 1.1523 -0.1884 C 0 0 0 0 0 0 -0.5478 0.4324 -1.1643 O 0 0 0 0 0 0 -1.2659 1.7521 0.6104 N 0 0 0 0 0 0 -2.6968 1.5109 0.6631 C 0 0 2 0 0 0 -2.8992 0.4859 0.3495 H 0 0 0 0 0 0 -3.4811 2.4914 -0.2348 C 0 0 0 0 0 0 -3.2325 2.2889 -1.7377 C 0 0 0 0 0 0 -4.1152 3.1781 -2.6236 C 0 0 0 0 0 0 -3.8270 2.9137 -4.0259 N 0 0 0 0 0 0 -4.3753 3.5844 -5.0372 C 0 0 0 0 0 0 -5.1761 4.4996 -4.9272 O 0 0 0 0 0 0 -3.9715 3.1693 -6.2230 N 0 0 0 0 0 0 -3.0840 1.5995 2.1438 C 0 0 0 0 0 0 -2.2719 2.1764 2.9082 O 0 0 0 0 0 0 2.1911 2.6129 -1.8022 H 0 0 0 0 0 0 3.3169 1.2935 -2.1085 H 0 0 0 0 0 0 1.6052 1.0737 -2.4172 H 0 0 0 0 0 0 3.0934 1.3903 1.6449 H 0 0 0 0 0 0 4.2123 1.4266 0.2856 H 0 0 0 0 0 0 3.1272 2.7833 0.5759 H 0 0 0 0 0 0 1.5577 -1.0160 -0.8123 H 0 0 0 0 0 0 3.2691 -0.8235 -0.4832 H 0 0 0 0 0 0 2.1125 -0.8343 0.8450 H 0 0 0 0 0 0 -0.9508 2.1784 1.4786 H 0 0 0 0 0 0 -4.5447 2.3586 -0.0296 H 0 0 0 0 0 0 -3.2476 3.5166 0.0547 H 0 0 0 0 0 0 -2.1849 2.4944 -1.9569 H 0 0 0 0 0 0 -3.4012 1.2392 -1.9818 H 0 0 0 0 0 0 -5.1714 2.9850 -2.4278 H 0 0 0 0 0 0 -3.9358 4.2319 -2.4029 H 0 0 0 0 0 0 -3.1725 2.1712 -4.2017 H 0 0 0 0 0 0 -3.3166 2.4177 -6.3346 H 0 0 0 0 0 0 -4.3688 3.6549 -7.0093 H 0 0 0 0 0 0 -4.1736 1.0939 2.4804 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC02517132 > 9_R_8_18_11_10 > -99.5666 > 0.000103026 > 1 > 9_R_8_18_11_10 > 9_R_8_18_11_10 > ZINC02517132-627 $$$$ ZINC02517157 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.8683 -2.0391 -8.6873 C 0 0 0 0 0 0 1.8180 -2.2553 -7.5203 C 0 0 0 0 0 0 2.9843 -2.9123 -7.6710 C 0 0 0 0 0 0 3.9247 -3.1346 -6.5490 C 0 0 0 0 0 0 4.9851 -3.7358 -6.6955 O 0 0 0 0 0 0 3.5433 -2.6311 -5.3358 O 0 0 0 0 0 0 2.3610 -1.9513 -5.1386 C 0 0 0 0 0 0 1.4502 -1.7317 -6.1953 C 0 0 0 0 0 0 0.2471 -1.0376 -5.9420 C 0 0 0 0 0 0 -0.0420 -0.5633 -4.6482 C 0 0 0 0 0 0 0.8678 -0.7662 -3.5893 C 0 0 0 0 0 0 2.0674 -1.4741 -3.8454 C 0 0 0 0 0 0 0.4979 -0.2713 -2.3066 N 0 0 0 0 0 0 1.2757 -0.0335 -1.2364 C 0 0 0 0 0 0 2.4949 -0.1953 -1.2049 O 0 0 0 0 0 0 0.5731 0.4998 0.0220 C 0 0 2 0 0 0 -0.3518 -0.0683 0.1386 H 0 0 0 0 0 0 0.2765 2.0234 -0.0686 C 0 0 0 0 0 0 -1.1953 2.3657 0.2450 C 0 0 0 0 0 0 -1.4218 3.8332 0.6590 C 0 0 0 0 0 0 -1.6159 4.0331 2.1754 C 0 0 0 0 0 0 -0.5741 3.8309 3.9374 H 0 0 0 0 0 0 -0.2237 2.6606 2.8453 H 0 0 0 0 0 0 1.4285 0.1837 1.1643 N 0 0 0 0 0 0 1.2049 0.4151 2.4591 C 0 0 0 0 0 0 0.2588 1.0970 2.8607 O 0 0 0 0 0 0 2.2155 -0.1519 3.4436 C 0 0 0 0 0 0 -0.0975 -2.5043 -8.4880 H 0 0 0 0 0 0 0.7143 -0.9743 -8.8650 H 0 0 0 0 0 0 1.2626 -2.4749 -9.6062 H 0 0 0 0 0 0 3.2756 -3.3054 -8.6336 H 0 0 0 0 0 0 -0.4653 -0.8626 -6.7344 H 0 0 0 0 0 0 -0.9710 -0.0363 -4.4860 H 0 0 0 0 0 0 2.7846 -1.6765 -3.0645 H 0 0 0 0 0 0 -0.4754 -0.0352 -2.2023 H 0 0 0 0 0 0 0.9504 2.5724 0.5889 H 0 0 0 0 0 0 0.5097 2.4046 -1.0656 H 0 0 0 0 0 0 -1.7886 2.1496 -0.6455 H 0 0 0 0 0 0 -1.5927 1.7017 1.0146 H 0 0 0 0 0 0 -0.6277 4.4749 0.2725 H 0 0 0 0 0 0 -2.3312 4.1843 0.1667 H 0 0 0 0 0 0 -1.8561 5.0784 2.3779 H 0 0 0 0 0 0 -2.4656 3.4455 2.5283 H 0 0 0 0 0 0 2.2696 -0.3178 0.8912 H 0 0 0 0 0 0 3.1979 0.2949 3.2884 H 0 0 0 0 0 0 1.9090 0.0443 4.4715 H 0 0 0 0 0 0 2.3044 -1.2319 3.3207 H 0 0 0 0 0 0 -0.4195 3.6638 2.9544 N 0 3 0 0 0 0 0.3886 4.1813 2.6461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 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 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 48 1 0 0 0 22 48 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02517157 > 16_S_24_14_18_17 > -14.408 > 7.36189e-05 > 1 > 16_S_24_14_18_17 > 16_S_24_14_18_17 > ZINC02517157-628 $$$$ ZINC02517172 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.6038 1.5862 0.9819 C 0 0 0 0 0 0 -2.3949 0.8576 0.4181 C 0 0 0 0 0 0 -2.4586 -0.4364 0.0489 C 0 0 0 0 0 0 -1.2941 -1.1660 -0.5029 C 0 0 0 0 0 0 -1.3588 -2.3461 -0.8346 O 0 0 0 0 0 0 -0.1358 -0.4480 -0.6219 O 0 0 0 0 0 0 -0.0286 0.8765 -0.2587 C 0 0 0 0 0 0 -1.1260 1.5884 0.2728 C 0 0 0 0 0 0 -0.9628 2.9420 0.6399 C 0 0 0 0 0 0 0.2815 3.5800 0.4736 C 0 0 0 0 0 0 1.3793 2.8805 -0.0704 C 0 0 0 0 0 0 1.2146 1.5192 -0.4245 C 0 0 0 0 0 0 2.6102 3.5857 -0.1925 N 0 0 0 0 0 0 3.6572 3.3082 -0.9905 C 0 0 0 0 0 0 3.7096 2.3690 -1.7815 O 0 0 0 0 0 0 4.8753 4.2348 -0.9174 C 0 0 2 0 0 0 5.1193 4.3947 0.1343 H 0 0 0 0 0 0 4.5760 5.5949 -1.6015 C 0 0 0 0 0 0 5.6916 6.6496 -1.4533 C 0 0 0 0 0 0 6.7238 6.6437 -2.6038 C 0 0 0 0 0 0 8.0886 6.8188 -2.1176 N 0 0 0 0 0 0 8.7801 5.8487 -1.5207 C 0 0 0 0 0 0 8.2980 4.7462 -1.2726 O 0 0 0 0 0 0 10.0179 6.1678 -1.2089 N 0 0 0 0 0 0 -3.4001 1.9461 1.9909 H 0 0 0 0 0 0 -3.8676 2.4373 0.3532 H 0 0 0 0 0 0 -4.4741 0.9307 1.0338 H 0 0 0 0 0 0 -3.3790 -0.9930 0.1459 H 0 0 0 0 0 0 -1.7879 3.5038 1.0523 H 0 0 0 0 0 0 0.3717 4.6167 0.7648 H 0 0 0 0 0 0 2.0284 0.9315 -0.8213 H 0 0 0 0 0 0 2.6649 4.4305 0.3566 H 0 0 0 0 0 0 4.3142 5.4597 -2.6531 H 0 0 0 0 0 0 3.6786 6.0153 -1.1430 H 0 0 0 0 0 0 5.2358 7.6416 -1.4278 H 0 0 0 0 0 0 6.1697 6.5432 -0.4777 H 0 0 0 0 0 0 6.6741 5.7250 -3.1903 H 0 0 0 0 0 0 6.4997 7.4481 -3.3066 H 0 0 0 0 0 0 8.5296 7.7087 -2.2996 H 0 0 0 0 0 0 10.4211 7.0680 -1.4134 H 0 0 0 0 0 0 10.5835 5.4624 -0.7597 H 0 0 0 0 0 0 6.1074 2.6297 -1.0986 H 0 0 0 0 0 0 5.7920 3.3544 -2.5096 H 0 0 0 0 0 0 6.0111 3.5305 -1.5415 N 0 3 0 0 0 0 6.8986 4.0454 -1.4480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 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 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 44 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 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 42 44 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02517172 > 16_S_44_14_18_17 > -75.9774 > 0.000107508 > 1 > 16_S_44_14_18_17 > 16_S_44_14_18_17 > ZINC02517172-629 $$$$ ZINC02517179 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.6795 -2.7869 0.5796 C 0 0 0 0 0 0 -5.8460 -1.2761 0.5764 C 0 0 0 0 0 0 -7.0539 -0.6980 0.7219 C 0 0 0 0 0 0 -7.2397 0.7711 0.7217 C 0 0 0 0 0 0 -8.3440 1.2903 0.8582 O 0 0 0 0 0 0 -6.1070 1.5207 0.5613 O 0 0 0 0 0 0 -4.8527 0.9701 0.4121 C 0 0 0 0 0 0 -4.6550 -0.4281 0.4100 C 0 0 0 0 0 0 -3.3510 -0.9445 0.2475 C 0 0 0 0 0 0 -2.2549 -0.0741 0.0940 C 0 0 0 0 0 0 -2.4410 1.3242 0.1076 C 0 0 0 0 0 0 -3.7526 1.8371 0.2570 C 0 0 0 0 0 0 -1.2865 2.1389 -0.0678 N 0 0 0 0 0 0 -1.1185 3.4398 0.2235 C 0 0 0 0 0 0 -1.9773 4.1656 0.7282 O 0 0 0 0 0 0 0.2555 4.0403 -0.0915 C 0 0 0 0 0 0 0.2850 5.4216 0.3856 N 0 0 0 0 0 0 1.1594 5.9176 1.2608 C 0 0 0 0 0 0 2.1500 5.3066 1.6544 O 0 0 0 0 0 0 0.9068 7.3133 1.8190 C 0 0 0 0 0 0 1.7963 8.4691 3.3019 H 0 0 0 0 0 0 1.4750 6.8880 3.7233 H 0 0 0 0 0 0 -5.2518 -3.1282 -0.3637 H 0 0 0 0 0 0 -5.0251 -3.0997 1.3939 H 0 0 0 0 0 0 -6.6372 -3.2921 0.7111 H 0 0 0 0 0 0 -7.9420 -1.2999 0.8454 H 0 0 0 0 0 0 -3.1769 -2.0102 0.2384 H 0 0 0 0 0 0 -1.2690 -0.4994 -0.0281 H 0 0 0 0 0 0 -3.9511 2.8979 0.2485 H 0 0 0 0 0 0 -0.4729 1.6581 -0.4192 H 0 0 0 0 0 0 1.0341 3.4267 0.3663 H 0 0 0 0 0 0 0.4182 4.0276 -1.1698 H 0 0 0 0 0 0 -0.5718 5.9250 0.1904 H 0 0 0 0 0 0 1.1381 8.0529 1.0509 H 0 0 0 0 0 0 -0.1406 7.4315 2.1019 H 0 0 0 0 0 0 1.7795 7.5112 2.9895 N 0 3 0 0 0 0 2.6990 7.1940 2.7049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 36 1 0 0 0 22 36 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC02517179 > -37.7073 > 4.75214e-05 > 1 > ZINC02517179-630 $$$$ ZINC02522541 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.4359 0.6055 -0.6630 C 0 0 0 0 0 0 1.2297 1.5317 -0.6225 C 0 0 0 0 0 0 1.3189 2.6752 -1.0590 O 0 0 0 0 0 0 0.1075 1.0275 -0.0991 N 0 0 0 0 0 0 -1.1719 1.7334 -0.0331 C 0 0 1 0 0 0 -1.1498 2.6302 -0.6564 H 0 0 0 0 0 0 -2.2795 0.7981 -0.5462 C 0 0 1 0 0 0 -2.2815 -0.1243 0.0382 H 0 0 0 0 0 0 -3.6502 1.4754 -0.4231 C 0 0 2 0 0 0 -3.6891 2.3581 -1.0653 H 0 0 0 0 0 0 -3.8812 1.8938 1.0487 C 0 0 1 0 0 0 -3.8982 1.0068 1.6858 H 0 0 0 0 0 0 -2.8084 2.7522 1.4245 O 0 0 0 0 0 0 -1.5196 2.1476 1.4206 C 0 0 2 0 0 0 -1.5541 1.2560 2.0494 H 0 0 0 0 0 0 -0.2671 3.2351 2.1513 S 0 0 0 0 0 0 -0.9107 3.3191 3.8428 C 0 0 0 0 0 0 -0.0025 4.1875 4.6912 C 0 0 0 0 0 0 1.0138 3.6026 5.4753 C 0 0 0 0 0 0 1.8568 4.4122 6.2614 C 0 0 0 0 0 0 1.6909 5.8111 6.2634 C 0 0 0 0 0 0 0.6795 6.3986 5.4783 C 0 0 0 0 0 0 -0.1634 5.5886 4.6928 C 0 0 0 0 0 0 2.4948 6.5812 7.0080 N 0 0 0 0 0 0 -5.1637 2.7172 1.2619 C 0 0 0 0 0 0 -5.5097 2.7088 2.6340 O 0 0 0 0 0 0 -4.6005 0.5210 -0.8767 O 0 0 0 0 0 0 -2.1114 0.4585 -1.9066 O 0 0 0 0 0 0 2.2183 -0.2800 -1.2599 H 0 0 0 0 0 0 3.2888 1.1164 -1.1110 H 0 0 0 0 0 0 2.7154 0.2969 0.3441 H 0 0 0 0 0 0 0.1129 0.0610 0.1776 H 0 0 0 0 0 0 -1.9201 3.7325 3.8292 H 0 0 0 0 0 0 -0.9777 2.3158 4.2639 H 0 0 0 0 0 0 1.1537 2.5320 5.4742 H 0 0 0 0 0 0 2.6289 3.9487 6.8577 H 0 0 0 0 0 0 0.5419 7.4697 5.4680 H 0 0 0 0 0 0 -0.9305 6.0460 4.0853 H 0 0 0 0 0 0 2.5118 7.5787 6.8552 H 0 0 0 0 0 0 3.3373 6.1900 7.4026 H 0 0 0 0 0 0 -5.0329 3.7402 0.9050 H 0 0 0 0 0 0 -5.9978 2.2855 0.7085 H 0 0 0 0 0 0 -6.1542 3.3820 2.7960 H 0 0 0 0 0 0 -5.4596 0.9165 -0.8832 H 0 0 0 0 0 0 -2.9514 0.0999 -2.1705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02522541 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > -8.22518 > 0.000139185 > 1 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > ZINC02522541-631 $$$$ ZINC02522543 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.1834 2.0195 -0.1687 C 0 0 0 0 0 0 -0.0271 1.1091 -0.0266 C 0 0 0 0 0 0 0.1276 -0.0909 0.1788 O 0 0 0 0 0 0 -1.2261 1.6915 -0.1229 N 0 0 0 0 0 0 -2.5107 1.0240 0.0831 C 0 0 1 0 0 0 -2.3810 0.2523 0.8452 H 0 0 0 0 0 0 -3.5113 2.0792 0.5928 C 0 0 1 0 0 0 -3.7157 2.8047 -0.1972 H 0 0 0 0 0 0 -4.8370 1.4634 1.0679 C 0 0 2 0 0 0 -4.6572 0.7266 1.8537 H 0 0 0 0 0 0 -5.6175 0.8060 -0.0957 C 0 0 1 0 0 0 -5.8078 1.5536 -0.8678 H 0 0 0 0 0 0 -4.6186 -0.5011 -0.8655 S 0 0 0 0 0 0 -3.0562 0.3733 -1.2130 C 0 0 2 0 0 0 -3.2618 1.1787 -1.9201 H 0 0 0 0 0 0 -2.0559 -0.4826 -1.7487 O 0 0 0 0 0 0 -2.0232 -0.7343 -3.1018 C 0 0 0 0 0 0 -3.0910 -0.4748 -3.9960 C 0 0 0 0 0 0 -2.9593 -0.7685 -5.3671 C 0 0 0 0 0 0 -1.7645 -1.3268 -5.8592 C 0 0 0 0 0 0 -0.7014 -1.5933 -4.9763 C 0 0 0 0 0 0 -0.8364 -1.3004 -3.6062 C 0 0 0 0 0 0 -1.6405 -1.6054 -7.1628 N 0 0 0 0 0 0 -6.9630 0.1932 0.3485 C 0 0 0 0 0 0 -7.8618 1.1880 0.8102 O 0 0 0 0 0 0 -5.5866 2.5369 1.6152 O 0 0 0 0 0 0 -2.9961 2.7991 1.6939 O 0 0 0 0 0 0 1.1916 2.4938 -1.1497 H 0 0 0 0 0 0 1.1722 2.7926 0.5995 H 0 0 0 0 0 0 2.1037 1.4448 -0.0603 H 0 0 0 0 0 0 -1.2591 2.6979 -0.1543 H 0 0 0 0 0 0 -4.0264 -0.0625 -3.6534 H 0 0 0 0 0 0 -3.7846 -0.5632 -6.0326 H 0 0 0 0 0 0 0.2226 -2.0219 -5.3350 H 0 0 0 0 0 0 -0.0199 -1.5060 -2.9288 H 0 0 0 0 0 0 -0.8486 -2.1321 -7.5020 H 0 0 0 0 0 0 -2.4382 -1.5630 -7.7798 H 0 0 0 0 0 0 -7.4276 -0.3266 -0.4911 H 0 0 0 0 0 0 -6.8065 -0.5492 1.1331 H 0 0 0 0 0 0 -8.7098 0.7872 0.9556 H 0 0 0 0 0 0 -6.5095 2.2864 1.5336 H 0 0 0 0 0 0 -3.7816 3.1324 2.1232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02522543 > 5_S_4_14_7_6 > 7_S_27_9_5_8 > 9_R_26_11_7_10 > 11_S_13_9_24_12 > 14_S_13_16_5_15 > -14.2655 > 9.1157e-05 > 1 > 5_S_4_14_7_6 > 7_S_27_9_5_8 > 9_R_26_11_7_10 > 11_S_13_9_24_12 > 14_S_13_16_5_15 > 5_S_4_14_7_6 > 7_S_27_9_5_8 > 9_R_26_11_7_10 > 11_S_13_9_24_12 > 14_S_13_16_5_15 > ZINC02522543-632 $$$$ ZINC02525706 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.7701 6.2435 -6.2611 C 0 0 0 0 0 0 -0.8231 4.4319 -6.0876 S 0 0 0 0 0 0 0.5498 3.9327 -6.2326 O 0 0 0 0 0 0 -1.8981 3.9336 -6.9540 O 0 0 0 0 0 0 -1.3215 4.1488 -4.3929 C 0 0 0 0 0 0 -2.6908 4.1169 -4.0639 C 0 0 0 0 0 0 -3.0812 3.8770 -2.7302 C 0 0 0 0 0 0 -2.0997 3.6837 -1.7336 C 0 0 0 0 0 0 -0.7225 3.7485 -2.0590 C 0 0 0 0 0 0 -0.3391 3.9788 -3.3985 C 0 0 0 0 0 0 0.3114 3.5800 -1.0327 N 0 3 0 0 0 0 1.1751 2.7388 -1.2327 O 0 0 0 0 0 0 0.2680 4.3147 -0.0493 O 0 5 0 0 0 0 -2.6421 3.2851 -0.0632 S 0 0 0 0 0 0 -1.8047 2.2401 0.5409 O 0 0 0 0 0 0 -4.0982 3.1113 -0.0226 O 0 0 0 0 0 0 -2.3386 4.6905 0.8616 N 0 0 1 0 0 0 -3.0318 4.8872 2.1414 C 0 0 0 0 0 0 -2.5585 3.8932 3.2249 C 0 0 0 0 0 0 -2.5556 2.1915 2.1092 H 0 0 0 0 0 0 -2.7591 1.8939 3.7178 H 0 0 0 0 0 0 -0.0370 6.6534 -5.5706 H 0 0 0 0 0 0 -0.4724 6.4709 -7.2838 H 0 0 0 0 0 0 -1.7592 6.6542 -6.0722 H 0 0 0 0 0 0 -3.4304 4.2474 -4.8432 H 0 0 0 0 0 0 -4.1310 3.8199 -2.4772 H 0 0 0 0 0 0 0.7080 4.0099 -3.6693 H 0 0 0 0 0 0 -1.3343 4.9060 0.8793 H 0 0 0 0 0 0 -2.8307 5.9067 2.4766 H 0 0 0 0 0 0 -4.1116 4.8312 1.9874 H 0 0 0 0 0 0 -1.4708 3.9095 3.3170 H 0 0 0 0 0 0 -2.9568 4.2034 4.1928 H 0 0 0 0 0 0 -3.0141 2.5131 2.9630 N 0 3 0 0 0 0 -4.0119 2.4852 2.8075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 33 1 0 0 0 21 33 1 0 0 0 33 34 1 0 0 0 M CHG 3 11 1 13 -1 33 1 M END > ZINC02525706 > -85.2976 > 0.00011668 > 1 > 17_R_14_18_28 > 17_R_14_18_28 > ZINC02525706-633 $$$$ ZINC02525832 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.4050 1.6589 -4.4130 C 0 0 0 0 0 0 -4.8059 1.0043 -3.1855 C 0 0 0 0 0 0 -3.4866 1.5780 -2.7057 C 0 0 0 0 0 0 -2.9443 2.5160 -3.3001 O 0 0 0 0 0 0 -2.9423 0.9398 -1.5609 N 0 0 0 0 0 0 -3.6356 -0.1378 -0.9024 C 0 0 0 0 0 0 -4.8625 -0.5633 -1.4904 C 0 0 0 0 0 0 -5.4175 0.0334 -2.6362 N 0 0 0 0 0 0 -5.5322 -1.6228 -0.8578 C 0 0 0 0 0 0 -5.0842 -2.2080 0.2480 N 0 0 0 0 0 0 -3.9423 -1.7455 0.7271 C 0 0 0 0 0 0 -3.2074 -0.7691 0.2139 N 0 0 0 0 0 0 -3.4119 -2.4049 1.9795 C 0 0 0 0 0 0 -6.6798 -2.0898 -1.3421 N 0 0 0 0 0 0 -1.6728 1.5373 -0.9720 C 0 0 2 0 0 0 -1.3015 2.2923 -1.6656 H 0 0 0 0 0 0 -0.5622 0.5159 -0.6759 C 0 0 0 0 0 0 -0.3616 0.6719 0.8247 C 0 0 2 0 0 0 -0.9689 -0.0549 1.3644 H 0 0 0 0 0 0 -0.8791 2.0919 1.0986 C 0 0 1 0 0 0 -0.1257 2.8274 0.8082 H 0 0 0 0 0 0 -1.9955 2.1804 0.2208 O 0 0 0 0 0 0 -1.3453 2.3104 2.5466 C 0 0 0 0 0 0 -1.5088 3.6919 2.8139 O 0 0 0 0 0 0 1.0015 0.5022 1.1667 O 0 0 0 0 0 0 -4.7202 1.5735 -5.2569 H 0 0 0 0 0 0 -6.3495 1.1882 -4.6862 H 0 0 0 0 0 0 -5.5890 2.7165 -4.2227 H 0 0 0 0 0 0 -2.6704 -3.1588 1.7174 H 0 0 0 0 0 0 -2.9439 -1.6688 2.6328 H 0 0 0 0 0 0 -4.2152 -2.8901 2.5343 H 0 0 0 0 0 0 -7.1248 -1.5069 -2.0340 H 0 0 0 0 0 0 -7.2691 -2.6180 -0.7219 H 0 0 0 0 0 0 0.3260 0.8167 -1.2337 H 0 0 0 0 0 0 -0.8305 -0.4969 -0.9762 H 0 0 0 0 0 0 -2.2734 1.7703 2.7378 H 0 0 0 0 0 0 -0.5941 1.9209 3.2350 H 0 0 0 0 0 0 -1.8598 3.7961 3.6845 H 0 0 0 0 0 0 1.2557 -0.3880 0.9752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02525832 > 15_S_22_5_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > -47.5592 > 8.20412e-05 > 1 > 15_S_22_5_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 15_S_22_5_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > ZINC02525832-634 $$$$ ZINC02527979 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.3560 0.4605 -2.7049 C 0 0 0 0 0 0 2.4584 1.1847 -1.3800 C 0 0 0 0 0 0 1.6865 0.7699 -0.2796 C 0 0 0 0 0 0 1.8224 1.4871 0.9338 C 0 0 0 0 0 0 2.6691 2.6221 0.9750 C 0 0 0 0 0 0 3.3803 2.9420 -0.1969 C 0 0 0 0 0 0 3.3039 2.2340 -1.3440 N 0 0 0 0 0 0 2.7455 3.4873 2.2310 C 0 0 0 0 0 0 3.8141 4.4144 2.2516 O 0 0 0 0 0 0 1.0437 1.0368 2.0899 C 0 0 0 0 0 0 0.0654 1.6767 2.5703 N 0 0 0 0 0 0 -0.8750 0.9263 3.3980 C 0 0 1 0 0 0 -0.3384 0.3625 4.1634 H 0 0 0 0 0 0 -1.7892 1.9362 4.1426 C 0 0 0 0 0 0 -0.9926 2.8832 5.0837 C 0 0 0 0 0 0 -1.8072 3.9245 5.8572 C 0 0 0 0 0 0 -3.0536 3.9303 5.7564 O 0 0 0 0 0 0 -1.6560 -0.1497 2.5618 C 0 0 0 0 0 0 -1.3191 -0.3490 1.3608 O 0 0 0 0 0 0 0.7938 -0.2728 -0.4152 O 0 0 0 0 0 0 1.3376 0.5368 -3.0855 H 0 0 0 0 0 0 3.0379 0.8776 -3.4451 H 0 0 0 0 0 0 2.5903 -0.5947 -2.5678 H 0 0 0 0 0 0 4.0368 3.7987 -0.2307 H 0 0 0 0 0 0 1.8046 4.0318 2.3337 H 0 0 0 0 0 0 2.8408 2.8555 3.1154 H 0 0 0 0 0 0 3.6999 4.9451 3.0278 H 0 0 0 0 0 0 1.2680 0.0227 2.4340 H 0 0 0 0 0 0 -2.3559 2.5256 3.4215 H 0 0 0 0 0 0 -2.5322 1.3925 4.7276 H 0 0 0 0 0 0 -0.4450 2.2910 5.8146 H 0 0 0 0 0 0 -0.2500 3.4360 4.5111 H 0 0 0 0 0 0 0.0434 -0.2764 0.2120 H 0 0 0 0 0 0 -1.1463 4.7220 6.5621 O 0 5 0 0 0 0 -2.4893 -0.8545 3.1683 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 33 1 0 0 0 M CHG 2 34 -1 35 -1 M END > ZINC02527979 > 12_S_11_18_14_13 > 12.5379 > 5.53835e-05 > 1 > 12_S_11_18_14_13 > 12_S_11_18_14_13 > ZINC02527979-635 $$$$ ZINC02528825 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.9661 -0.0197 2.9430 C 0 0 0 0 0 0 -3.0566 0.8012 3.8455 C 0 0 0 0 0 0 -3.5693 1.2712 5.0744 C 0 0 0 0 0 0 -2.7643 2.0312 5.9428 C 0 0 0 0 0 0 -1.4345 2.3233 5.5926 C 0 0 0 0 0 0 -0.9139 1.8585 4.3706 C 0 0 0 0 0 0 -1.7170 1.1076 3.4805 C 0 0 0 0 0 0 -1.1157 0.6156 2.1885 C 0 0 0 0 0 0 -1.0357 -0.5971 1.9927 O 0 0 0 0 0 0 -0.6632 1.5365 1.2990 N 0 0 0 0 0 0 0.0897 1.1426 0.0981 C 0 0 0 0 0 0 -0.6265 1.6077 -1.1823 C 0 0 0 0 0 0 -0.8767 3.0549 -1.1346 N 0 0 0 0 0 0 -1.6496 3.4491 0.0525 C 0 0 0 0 0 0 -0.9518 2.9810 1.3449 C 0 0 0 0 0 0 -0.3932 3.9027 -2.0759 C 0 0 0 0 0 0 0.2682 3.5075 -3.0363 O 0 0 0 0 0 0 -0.6724 5.4048 -1.9483 C 0 0 0 0 0 0 -0.0705 6.2374 -3.1008 C 0 0 0 0 0 0 -0.3667 7.7289 -2.9716 C 0 0 0 0 0 0 -0.9465 8.1754 -1.9816 O 0 0 0 0 0 0 0.0345 8.5096 -3.9823 N 0 0 0 0 0 0 -0.2080 9.8807 -3.9513 N 0 0 0 0 0 0 -3.5947 -1.0418 2.8592 H 0 0 0 0 0 0 -4.9824 -0.0666 3.3348 H 0 0 0 0 0 0 -4.0155 0.4130 1.9435 H 0 0 0 0 0 0 -4.5865 1.0469 5.3623 H 0 0 0 0 0 0 -3.1660 2.3829 6.8821 H 0 0 0 0 0 0 -0.8123 2.8975 6.2640 H 0 0 0 0 0 0 0.1133 2.0777 4.1156 H 0 0 0 0 0 0 0.2602 0.0660 0.0414 H 0 0 0 0 0 0 1.0819 1.5926 0.1506 H 0 0 0 0 0 0 -0.0349 1.3092 -2.0496 H 0 0 0 0 0 0 -1.5810 1.0898 -1.2851 H 0 0 0 0 0 0 -1.8358 4.5196 0.1231 H 0 0 0 0 0 0 -2.6365 2.9889 -0.0170 H 0 0 0 0 0 0 -0.0115 3.5173 1.4785 H 0 0 0 0 0 0 -1.5838 3.2696 2.1843 H 0 0 0 0 0 0 -1.7518 5.5587 -1.9191 H 0 0 0 0 0 0 -0.2643 5.7554 -0.9995 H 0 0 0 0 0 0 1.0114 6.1018 -3.1324 H 0 0 0 0 0 0 -0.4641 5.8867 -4.0559 H 0 0 0 0 0 0 0.4982 8.1177 -4.7900 H 0 0 0 0 0 0 -1.0184 10.0343 -3.3494 H 0 0 0 0 0 0 0.5803 10.3460 -3.5050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 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 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC02528825 > 24.675 > 7.94362e-05 > 1 > ZINC02528825-636 $$$$ ZINC02535410 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 0.2453 1.3157 -0.0575 C 0 0 0 0 0 0 -0.5732 1.6760 1.1951 C 0 0 1 0 0 0 -1.5555 1.2119 1.0903 H 0 0 0 0 0 0 0.0798 1.0851 2.4602 C 0 0 0 0 0 0 -0.7284 1.4133 3.7251 C 0 0 0 0 0 0 -0.9231 2.9285 3.8775 C 0 0 0 0 0 0 -1.5775 3.5312 2.6257 C 0 0 0 0 0 0 -0.7714 3.2037 1.3520 C 0 0 2 0 0 0 0.2144 3.6677 1.4393 H 0 0 0 0 0 0 -1.4485 3.7471 0.1793 N 0 0 0 0 0 0 -1.3107 4.9963 -0.2784 C 0 0 0 0 0 0 -0.5897 5.8364 0.2599 O 0 0 0 0 0 0 -2.1060 5.3682 -1.5338 C 0 0 1 0 0 0 -1.8900 4.6009 -2.2804 H 0 0 0 0 0 0 -3.6270 5.4196 -1.3105 C 0 0 0 0 0 0 -1.6203 6.6482 -2.0326 N 0 0 0 0 0 0 -1.6115 7.0467 -3.3055 C 0 0 0 0 0 0 -2.0518 6.3616 -4.2289 O 0 0 0 0 0 0 -1.0211 8.4148 -3.6169 C 0 0 2 0 0 0 -0.0221 8.4880 -3.1842 H 0 0 0 0 0 0 -1.8939 9.5432 -3.0219 C 0 0 0 0 0 0 -1.4433 10.9119 -3.5080 C 0 0 0 0 0 0 -1.3004 11.0145 -4.7495 O 0 0 0 0 0 0 -0.0066 8.1843 -5.4103 H 0 0 0 0 0 0 -1.6677 8.0625 -5.4932 H 0 0 0 0 0 0 0.3885 0.2376 -0.1354 H 0 0 0 0 0 0 1.2323 1.7788 -0.0294 H 0 0 0 0 0 0 -0.2466 1.6412 -0.9739 H 0 0 0 0 0 0 0.1750 0.0028 2.3626 H 0 0 0 0 0 0 1.0941 1.4730 2.5680 H 0 0 0 0 0 0 -1.7002 0.9194 3.6806 H 0 0 0 0 0 0 -0.2213 1.0139 4.6046 H 0 0 0 0 0 0 -1.5338 3.1406 4.7559 H 0 0 0 0 0 0 0.0417 3.4075 4.0512 H 0 0 0 0 0 0 -2.5961 3.1523 2.5322 H 0 0 0 0 0 0 -1.6606 4.6125 2.7479 H 0 0 0 0 0 0 -2.0616 3.1256 -0.3235 H 0 0 0 0 0 0 -4.1552 5.6485 -2.2366 H 0 0 0 0 0 0 -4.0087 4.4654 -0.9465 H 0 0 0 0 0 0 -3.8936 6.1819 -0.5770 H 0 0 0 0 0 0 -1.1884 7.2238 -1.3169 H 0 0 0 0 0 0 -2.9414 9.4236 -3.3012 H 0 0 0 0 0 0 -1.8589 9.5268 -1.9315 H 0 0 0 0 0 0 -1.1218 11.7440 -2.6479 O 0 5 0 0 0 0 -0.8828 8.5418 -5.0788 N 0 3 0 0 0 0 -0.9646 9.5683 -5.2265 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 8 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 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 45 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 24 45 1 0 0 0 25 45 1 0 0 0 45 46 1 0 0 0 M CHG 2 44 -1 45 1 M END > ZINC02535410 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 13_R_16_11_15_14 > 19_S_45_17_21_20 > -161.805 > 4.13583e-05 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 13_R_16_11_15_14 > 19_S_45_17_21_20 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 13_R_16_11_15_14 > 19_S_45_17_21_20 > ZINC02535410-637 $$$$ ZINC02535413 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -0.1209 1.1610 -0.1167 C 0 0 0 0 0 0 -0.7679 1.4881 1.2409 C 0 0 1 0 0 0 -0.9300 2.5675 1.2775 H 0 0 0 0 0 0 -2.1249 0.8178 1.4575 C 0 0 0 0 0 0 -2.3750 0.9666 2.9573 C 0 0 0 0 0 0 -0.9902 0.9089 3.6165 C 0 0 0 0 0 0 0.0482 1.1125 2.4941 C 0 0 1 0 0 0 0.7289 1.9301 2.7444 H 0 0 0 0 0 0 0.8188 -0.1072 2.2742 N 0 0 0 0 0 0 1.9522 -0.4253 2.9074 C 0 0 0 0 0 0 2.4612 0.2837 3.7755 O 0 0 0 0 0 0 2.6241 -1.7426 2.5077 C 0 0 1 0 0 0 1.8589 -2.5186 2.5798 H 0 0 0 0 0 0 3.1861 -1.7409 1.0757 C 0 0 0 0 0 0 3.6771 -2.0414 3.4693 N 0 0 0 0 0 0 4.1007 -3.2556 3.8233 C 0 0 0 0 0 0 3.6503 -4.2940 3.3388 O 0 0 0 0 0 0 5.1906 -3.3465 4.8820 C 0 0 2 0 0 0 4.8947 -2.7709 5.7606 H 0 0 0 0 0 0 6.5260 -2.7760 4.3527 C 0 0 0 0 0 0 7.6722 -3.0584 5.3113 C 0 0 0 0 0 0 7.7700 -4.2509 5.6863 O 0 0 0 0 0 0 4.6966 -4.9910 6.0440 H 0 0 0 0 0 0 5.1629 -5.3208 4.4773 H 0 0 0 0 0 0 -0.0144 0.0885 -0.2779 H 0 0 0 0 0 0 0.8684 1.6135 -0.1952 H 0 0 0 0 0 0 -0.7255 1.5527 -0.9353 H 0 0 0 0 0 0 -2.9167 1.2685 0.8576 H 0 0 0 0 0 0 -2.0716 -0.2401 1.1964 H 0 0 0 0 0 0 -3.0527 0.2039 3.3427 H 0 0 0 0 0 0 -2.8314 1.9377 3.1553 H 0 0 0 0 0 0 -0.8480 -0.0428 4.1307 H 0 0 0 0 0 0 -0.8980 1.6874 4.3753 H 0 0 0 0 0 0 0.4756 -0.7370 1.5669 H 0 0 0 0 0 0 3.9647 -0.9860 0.9572 H 0 0 0 0 0 0 3.6179 -2.7088 0.8191 H 0 0 0 0 0 0 2.4078 -1.5281 0.3424 H 0 0 0 0 0 0 4.0364 -1.2195 3.9442 H 0 0 0 0 0 0 6.7890 -3.2120 3.3882 H 0 0 0 0 0 0 6.4531 -1.6984 4.1973 H 0 0 0 0 0 0 8.3053 -2.0851 5.7442 O 0 5 0 0 0 0 5.3222 -4.7547 5.2969 N 0 3 0 0 0 0 6.3184 -4.8129 5.5910 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 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 18 42 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 23 42 1 0 0 0 24 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC02535413 > 2_S_7_4_1_3 > 7_R_9_2_6_8 > 12_R_15_10_14_13 > 18_S_42_16_20_19 > -154.596 > 9.12492e-05 > 1 > 2_S_7_4_1_3 > 7_R_9_2_6_8 > 12_R_15_10_14_13 > 18_S_42_16_20_19 > 2_S_7_4_1_3 > 7_R_9_2_6_8 > 12_R_15_10_14_13 > 18_S_42_16_20_19 > ZINC02535413-638 $$$$ ZINC02538299 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.1748 1.0192 -0.1107 C 0 0 0 0 0 0 1.2500 1.7989 -0.4321 C 0 0 0 0 0 0 0.8364 3.1158 -0.3818 N 0 0 0 0 0 0 -0.4593 3.2202 -0.0154 N 0 0 0 0 0 0 -0.8635 1.9625 0.1400 C 0 0 0 0 0 0 -2.2336 1.5653 0.5286 N 0 3 0 0 0 0 -2.4673 0.3660 0.6474 O 0 0 0 0 0 0 -3.0662 2.4498 0.7063 O 0 5 0 0 0 0 1.6182 4.3186 -0.6077 C 0 0 0 0 0 0 0.8625 5.3634 -1.4529 C 0 0 0 0 0 0 1.6768 6.6368 -1.6576 C 0 0 0 0 0 0 2.8731 6.5809 -1.9362 O 0 0 0 0 0 0 1.0324 7.8051 -1.5303 N 0 0 0 0 0 0 1.6801 9.1107 -1.6014 C 0 0 0 0 0 0 2.0965 9.4717 -3.0430 C 0 0 0 0 0 0 2.9347 10.7573 -3.1169 C 0 0 0 0 0 0 4.0026 11.8358 -4.5015 H 0 0 0 0 0 0 4.0216 10.2130 -4.7683 H 0 0 0 0 0 0 0.1219 -0.0579 -0.0526 H 0 0 0 0 0 0 2.2642 1.5283 -0.6903 H 0 0 0 0 0 0 1.8846 4.7354 0.3646 H 0 0 0 0 0 0 2.5518 4.0379 -1.0980 H 0 0 0 0 0 0 0.6202 4.9437 -2.4294 H 0 0 0 0 0 0 -0.0852 5.6164 -0.9759 H 0 0 0 0 0 0 0.0547 7.7677 -1.2735 H 0 0 0 0 0 0 0.9962 9.8606 -1.2014 H 0 0 0 0 0 0 2.5506 9.1027 -0.9412 H 0 0 0 0 0 0 2.6779 8.6502 -3.4648 H 0 0 0 0 0 0 1.2025 9.5620 -3.6625 H 0 0 0 0 0 0 2.3414 11.6149 -2.7940 H 0 0 0 0 0 0 3.7855 10.6857 -2.4362 H 0 0 0 0 0 0 3.4446 10.9930 -4.4827 N 0 3 0 0 0 0 2.6762 11.0905 -5.1316 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 32 1 0 0 0 18 32 1 0 0 0 32 33 1 0 0 0 M CHG 3 6 1 8 -1 32 1 M END > ZINC02538299 > 19.2637 > 8.80156e-05 > 1 > ZINC02538299-639 $$$$ ZINC02538358 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.2796 3.7668 -0.6909 C 0 0 0 0 0 0 4.6230 2.4144 -0.4008 C 0 0 0 0 0 0 3.2264 2.5962 -0.2580 O 0 0 0 0 0 0 2.4460 1.5329 0.0126 C 0 0 0 0 0 0 2.8692 0.3813 0.1382 O 0 0 0 0 0 0 1.0089 1.9061 0.1428 C 0 0 0 0 0 0 0.0316 0.9092 0.4354 C 0 0 0 0 0 0 -1.1476 1.5971 0.4797 C 0 0 0 0 0 0 -0.8563 2.9207 0.2294 N 0 0 0 0 0 0 0.4635 3.1128 0.0178 N 0 0 0 0 0 0 -1.7595 4.0511 0.1602 C 0 0 0 0 0 0 -2.0542 4.4698 -1.5836 S 0 0 0 0 0 0 -2.8455 6.0928 -1.3837 C 0 0 0 0 0 0 -3.0672 6.7683 -2.7513 C 0 0 1 0 0 0 -3.7795 6.1964 -3.3466 H 0 0 0 0 0 0 -3.5548 8.2071 -2.6705 C 0 0 0 0 0 0 -3.8172 8.6843 -1.5523 O 0 0 0 0 0 0 -2.0667 7.5043 -4.2611 H 0 0 0 0 0 0 -1.1676 7.3952 -2.8988 H 0 0 0 0 0 0 6.3582 3.6580 -0.8047 H 0 0 0 0 0 0 4.8878 4.2035 -1.6097 H 0 0 0 0 0 0 5.0979 4.4718 0.1207 H 0 0 0 0 0 0 5.0361 1.9841 0.5128 H 0 0 0 0 0 0 4.8246 1.7154 -1.2139 H 0 0 0 0 0 0 0.1880 -0.1491 0.5859 H 0 0 0 0 0 0 -2.1574 1.2597 0.6645 H 0 0 0 0 0 0 -2.6978 3.8069 0.6593 H 0 0 0 0 0 0 -1.3076 4.8937 0.6856 H 0 0 0 0 0 0 -3.7988 5.9708 -0.8666 H 0 0 0 0 0 0 -2.2198 6.7165 -0.7420 H 0 0 0 0 0 0 -3.5285 8.8322 -3.7530 O 0 5 0 0 0 0 -1.8147 6.8974 -3.4886 N 0 3 0 0 0 0 -1.4659 5.9995 -3.7778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 19 32 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC02538358 > 14_R_32_13_16_15 > -81.5146 > 0.00011686 > 1 > 14_R_32_13_16_15 > 14_R_32_13_16_15 > ZINC02538358-640 $$$$ ZINC02539315 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.0781 5.8848 3.6568 C 0 0 0 0 0 0 2.7900 6.7428 2.4043 C 0 0 0 0 0 0 2.2273 5.8958 1.2578 C 0 0 0 0 0 0 3.4277 5.4670 0.3859 C 0 0 1 0 0 0 3.1728 5.7496 -0.6362 H 0 0 0 0 0 0 4.6435 6.3298 0.8613 C 0 0 0 0 0 0 3.9735 7.2926 1.7447 N 0 0 2 0 0 0 4.8921 7.8623 2.7152 O 0 0 0 0 0 0 5.8069 5.5548 1.5457 C 0 0 0 0 0 0 5.2361 7.1470 -0.3020 C 0 0 0 0 0 0 3.6361 3.9395 0.3724 C 0 0 0 0 0 0 3.4898 3.2662 1.3910 O 0 0 0 0 0 0 3.9522 3.3837 -0.8040 N 0 0 0 0 0 0 4.1778 1.9582 -0.9835 C 0 0 0 0 0 0 4.5471 1.6451 -2.4417 C 0 0 0 0 0 0 4.7932 0.2130 -2.6259 N 0 0 0 0 0 0 5.9939 -0.3683 -2.4702 C 0 0 0 0 0 0 7.0440 0.1988 -2.1781 O 0 0 0 0 0 0 5.7869 -1.7723 -2.7126 C 0 0 0 0 0 0 4.4956 -1.9582 -2.9917 C 0 0 0 0 0 0 3.8380 -0.6786 -2.9360 C 0 0 0 0 0 0 2.6492 -0.4338 -3.1273 O 0 0 0 0 0 0 1.8636 7.9133 2.7738 C 0 0 0 0 0 0 3.6335 6.4332 4.4172 H 0 0 0 0 0 0 2.1454 5.5607 4.1179 H 0 0 0 0 0 0 3.6291 4.9767 3.4289 H 0 0 0 0 0 0 1.5523 6.4952 0.6460 H 0 0 0 0 0 0 1.6333 5.0587 1.6283 H 0 0 0 0 0 0 6.2579 4.8357 0.8620 H 0 0 0 0 0 0 6.6125 6.2202 1.8563 H 0 0 0 0 0 0 5.4967 5.0024 2.4282 H 0 0 0 0 0 0 4.4781 7.7592 -0.7920 H 0 0 0 0 0 0 6.0212 7.8191 0.0461 H 0 0 0 0 0 0 5.6750 6.4947 -1.0571 H 0 0 0 0 0 0 4.0495 3.9848 -1.6065 H 0 0 0 0 0 0 3.2763 1.4151 -0.6917 H 0 0 0 0 0 0 4.9759 1.6377 -0.3102 H 0 0 0 0 0 0 5.4342 2.2104 -2.7344 H 0 0 0 0 0 0 3.7473 1.9696 -3.1103 H 0 0 0 0 0 0 6.5524 -2.5316 -2.6705 H 0 0 0 0 0 0 4.0146 -2.8969 -3.2189 H 0 0 0 0 0 0 1.6686 8.5593 1.9173 H 0 0 0 0 0 0 0.9024 7.5511 3.1389 H 0 0 0 0 0 0 2.3007 8.5303 3.5593 H 0 0 0 0 0 0 4.8520 8.7834 2.5063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 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 1 0 0 0 4 6 1 0 0 0 4 11 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 45 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 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 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02539315 > 4_S_11_6_3_5 > 7_R_8_6_2 > -15.3235 > 5.03692e-05 > 1 > 4_S_11_6_3_5 > 7_R_8_6_2 > 4_S_11_6_3_5 > 7_R_8_6_2 > ZINC02539315-641 $$$$ ZINC02539375 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -1.4750 -0.1555 -0.9165 C 0 0 0 0 0 0 -0.7921 1.1675 -1.2944 C 0 0 0 0 0 0 -1.7302 2.0832 -2.1056 C 0 0 0 0 0 0 -2.1587 3.2016 -1.1413 C 0 0 1 0 0 0 -2.9975 2.8229 -0.5542 H 0 0 0 0 0 0 -0.9425 3.3452 -0.1907 C 0 0 0 0 0 0 -0.6379 1.9179 -0.0421 N 0 0 2 0 0 0 0.6777 1.7180 0.5396 O 0 0 0 0 0 0 0.2429 4.1535 -0.7886 C 0 0 0 0 0 0 -1.3158 3.8967 1.1974 C 0 0 0 0 0 0 -2.6802 4.4772 -1.8336 C 0 0 0 0 0 0 -2.5149 5.5878 -1.3351 O 0 0 0 0 0 0 -3.3485 4.3148 -2.9834 N 0 0 0 0 0 0 -3.9153 5.4126 -3.7539 C 0 0 0 0 0 0 -4.5775 4.8941 -5.0380 C 0 0 0 0 0 0 -5.1784 6.0321 -5.8824 C 0 0 0 0 0 0 -5.8101 5.5311 -7.1091 N 0 0 0 0 0 0 -5.1623 5.3661 -8.2751 C 0 0 0 0 0 0 -3.9719 5.5875 -8.4853 O 0 0 0 0 0 0 -6.1432 4.8726 -9.2063 C 0 0 0 0 0 0 -7.3065 4.7631 -8.5628 C 0 0 0 0 0 0 -7.1052 5.1833 -7.2006 C 0 0 0 0 0 0 -7.9346 5.2153 -6.2945 O 0 0 0 0 0 0 0.5251 0.8802 -2.0545 C 0 0 0 0 0 0 -0.8393 -0.7512 -0.2599 H 0 0 0 0 0 0 -2.4141 0.0160 -0.3888 H 0 0 0 0 0 0 -1.6953 -0.7571 -1.7983 H 0 0 0 0 0 0 -1.2027 2.5063 -2.9621 H 0 0 0 0 0 0 -2.5911 1.5408 -2.4975 H 0 0 0 0 0 0 1.2401 2.1100 -0.1111 H 0 0 0 0 0 0 -0.0109 5.2113 -0.8585 H 0 0 0 0 0 0 1.1353 4.1109 -0.1648 H 0 0 0 0 0 0 0.5095 3.8374 -1.7943 H 0 0 0 0 0 0 -2.1169 3.3170 1.6565 H 0 0 0 0 0 0 -0.4643 3.8684 1.8778 H 0 0 0 0 0 0 -1.6518 4.9319 1.1361 H 0 0 0 0 0 0 -3.4717 3.3771 -3.3297 H 0 0 0 0 0 0 -4.6444 5.9440 -3.1389 H 0 0 0 0 0 0 -3.1259 6.1265 -3.9974 H 0 0 0 0 0 0 -3.8406 4.3520 -5.6330 H 0 0 0 0 0 0 -5.3623 4.1811 -4.7798 H 0 0 0 0 0 0 -5.9103 6.5859 -5.2910 H 0 0 0 0 0 0 -4.4004 6.7537 -6.1395 H 0 0 0 0 0 0 -5.9560 4.6371 -10.2424 H 0 0 0 0 0 0 -8.2422 4.4218 -8.9778 H 0 0 0 0 0 0 0.3156 0.3945 -3.0078 H 0 0 0 0 0 0 1.0967 1.7789 -2.2756 H 0 0 0 0 0 0 1.1728 0.2021 -1.4971 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 1 0 0 0 2 3 1 0 0 0 2 24 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 6 1 0 0 0 4 11 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC02539375 > 4_S_11_6_3_5 > 7_R_8_6_2 > -4.31667 > 8.57204e-05 > 1 > 4_S_11_6_3_5 > 7_R_8_6_2 > 4_S_11_6_3_5 > 7_R_8_6_2 > ZINC02539375-642 $$$$ ZINC02541296 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4855 -2.5896 -0.0670 C 0 0 0 0 0 0 0.3374 -1.1281 -0.1159 C 0 0 0 0 0 0 0.2037 0.0851 -0.1527 C 0 0 0 0 0 0 0.0918 1.5108 -0.2001 C 0 0 0 0 0 0 1.1595 2.3405 -0.1627 C 0 0 0 0 0 0 1.0135 3.7203 -0.2128 N 0 0 0 0 0 0 -0.2731 4.2867 -0.2951 C 0 0 0 0 0 0 -0.4268 5.5031 -0.3376 O 0 0 0 0 0 0 -1.3402 3.4331 -0.3361 N 0 0 0 0 0 0 -1.2233 2.1244 -0.2928 C 0 0 0 0 0 0 -2.3671 1.4242 -0.3390 N 0 0 0 0 0 0 2.1888 4.6683 -0.1559 C 0 0 2 0 0 0 1.9356 5.3917 0.6215 H 0 0 0 0 0 0 2.4555 5.2934 -1.5471 C 0 0 2 0 0 0 1.5964 5.2258 -2.2172 H 0 0 0 0 0 0 3.6160 4.4464 -2.0267 C 0 0 2 0 0 0 3.2453 3.5038 -2.4330 H 0 0 0 0 0 0 4.3839 4.1937 -0.7289 C 0 0 1 0 0 0 4.9242 5.0950 -0.4318 H 0 0 0 0 0 0 3.3332 3.9439 0.2007 O 0 0 0 0 0 0 5.3230 2.9804 -0.7992 C 0 0 0 0 0 0 6.1863 2.9673 0.3222 O 0 0 0 0 0 0 4.3354 5.1562 -3.0163 O 0 0 0 0 0 0 2.9235 6.6388 -1.4188 O 0 0 0 0 0 0 1.8821 7.5875 -1.2329 C 0 0 0 0 0 0 -0.1147 -2.9958 0.7474 H 0 0 0 0 0 0 0.1533 -3.0277 -1.0084 H 0 0 0 0 0 0 1.5312 -2.8498 0.0977 H 0 0 0 0 0 0 2.1438 1.9008 -0.0909 H 0 0 0 0 0 0 -2.3631 0.4175 -0.2987 H 0 0 0 0 0 0 -3.2312 1.9418 -0.3972 H 0 0 0 0 0 0 4.7585 2.0493 -0.8586 H 0 0 0 0 0 0 5.9367 3.0461 -1.6991 H 0 0 0 0 0 0 6.7765 2.2327 0.2489 H 0 0 0 0 0 0 4.2853 6.0698 -2.7544 H 0 0 0 0 0 0 1.1468 7.5371 -2.0373 H 0 0 0 0 0 0 1.3678 7.4475 -0.2823 H 0 0 0 0 0 0 2.3031 8.5928 -1.2306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC02541296 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 6.66036 > 0.000119125 > 1 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02541296-643 $$$$ ZINC02541685 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.2649 0.5958 2.5249 C 0 0 0 0 0 0 -2.9379 0.3226 1.1811 C 0 0 0 0 0 0 -4.1730 -0.4825 1.2094 C 0 0 0 0 0 0 -4.7598 -0.9662 2.4026 C 0 0 0 0 0 0 -5.9396 -1.7333 2.3603 C 0 0 0 0 0 0 -6.5457 -2.0260 1.1247 C 0 0 0 0 0 0 -5.9678 -1.5449 -0.0659 C 0 0 0 0 0 0 -4.7860 -0.7764 -0.0268 C 0 0 0 0 0 0 -4.2598 -0.3254 -1.2133 O 0 0 0 0 0 0 -3.1294 0.4331 -1.2955 C 0 0 0 0 0 0 -2.7249 0.8229 -2.3906 O 0 0 0 0 0 0 -2.4472 0.7643 -0.0054 C 0 0 0 0 0 0 -1.1688 1.5939 -0.1480 C 0 0 0 0 0 0 0.1368 0.8025 -0.1031 C 0 0 0 0 0 0 0.1272 -0.4141 0.0725 O 0 0 0 0 0 0 1.2654 1.5057 -0.2434 N 0 0 0 0 0 0 2.6014 0.9291 -0.1896 C 0 0 0 0 0 0 3.6590 2.0404 -0.1482 C 0 0 0 0 0 0 5.0912 1.4956 -0.0747 C 0 0 0 0 0 0 6.1341 2.6221 -0.0103 C 0 0 0 0 0 0 7.5810 2.0979 0.0720 C 0 0 0 0 0 0 8.6184 3.2214 0.1543 C 0 0 0 0 0 0 8.2167 4.4060 0.1376 O 0 0 0 0 0 0 -7.6678 -2.7582 1.0853 N 0 0 0 0 0 0 -2.9326 1.1565 3.1792 H 0 0 0 0 0 0 -2.0118 -0.3470 3.0108 H 0 0 0 0 0 0 -1.3374 1.1586 2.4480 H 0 0 0 0 0 0 -4.3169 -0.7607 3.3648 H 0 0 0 0 0 0 -6.3696 -2.0918 3.2842 H 0 0 0 0 0 0 -6.4222 -1.7580 -1.0222 H 0 0 0 0 0 0 -1.1456 2.3471 0.6378 H 0 0 0 0 0 0 -1.1809 2.1746 -1.0707 H 0 0 0 0 0 0 1.1999 2.4999 -0.3953 H 0 0 0 0 0 0 2.6920 0.2925 0.6928 H 0 0 0 0 0 0 2.7529 0.2895 -1.0609 H 0 0 0 0 0 0 3.5653 2.6734 -1.0318 H 0 0 0 0 0 0 3.4813 2.6835 0.7151 H 0 0 0 0 0 0 5.1978 0.8572 0.8032 H 0 0 0 0 0 0 5.2921 0.8666 -0.9427 H 0 0 0 0 0 0 6.0404 3.2664 -0.8858 H 0 0 0 0 0 0 5.9392 3.2582 0.8546 H 0 0 0 0 0 0 7.7080 1.4649 0.9493 H 0 0 0 0 0 0 7.8171 1.4901 -0.8005 H 0 0 0 0 0 0 -8.0264 -3.1022 0.2059 H 0 0 0 0 0 0 -8.0005 -3.2355 1.9106 H 0 0 0 0 0 0 9.8113 2.8613 0.2344 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 30 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 31 1 0 0 0 13 32 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 18 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 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M CHG 1 46 -1 M END > ZINC02541685 > -27.8632 > 0.000122007 > 1 > ZINC02541685-644 $$$$ ZINC02541965 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1677 4.1184 2.6596 C 0 0 0 0 0 0 -0.9048 2.8184 2.7599 C 0 0 0 0 0 0 -0.4876 1.5996 3.2245 C 0 0 0 0 0 0 -1.5995 0.7874 3.0314 N 0 0 0 0 0 0 -2.6241 1.4866 2.4866 N 0 0 0 0 0 0 -2.2202 2.7052 2.3194 N 0 0 0 0 0 0 -1.7869 -0.5783 3.3455 C 0 0 0 0 0 0 -2.2110 -1.5509 2.3920 C 0 0 0 0 0 0 -2.3302 -2.7207 2.9607 N 0 0 0 0 0 0 -1.9790 -2.4990 4.3032 O 0 0 0 0 0 0 -1.6510 -1.1492 4.5180 N 0 0 0 0 0 0 -2.4811 -1.3680 1.0274 N 0 0 0 0 0 0 0.7850 1.0739 3.7534 C 0 0 0 0 0 0 1.1519 -0.0787 3.5262 O 0 0 0 0 0 0 1.4899 1.9076 4.5242 N 0 0 0 0 0 0 2.6932 1.5027 5.0860 N 0 0 0 0 0 0 3.5151 2.3657 5.7846 C 0 0 0 0 0 0 3.3295 3.6585 6.0531 C 0 0 0 0 0 0 4.4658 4.2479 6.8423 C 0 0 0 0 0 0 5.4426 3.0658 7.0353 C 0 0 0 0 0 0 4.8099 1.8396 6.3396 C 0 0 0 0 0 0 0.8692 3.9670 2.3588 H 0 0 0 0 0 0 -0.1691 4.6466 3.6128 H 0 0 0 0 0 0 -0.6265 4.7766 1.9209 H 0 0 0 0 0 0 -2.3091 -0.4846 0.5697 H 0 0 0 0 0 0 -2.6922 -2.1632 0.4442 H 0 0 0 0 0 0 1.1760 2.8343 4.7646 H 0 0 0 0 0 0 2.9450 0.5319 4.9239 H 0 0 0 0 0 0 2.4786 4.2538 5.7582 H 0 0 0 0 0 0 4.1037 4.6329 7.7962 H 0 0 0 0 0 0 4.9265 5.0666 6.2884 H 0 0 0 0 0 0 5.6026 2.8668 8.0958 H 0 0 0 0 0 0 6.4165 3.2952 6.6009 H 0 0 0 0 0 0 4.6232 1.0307 7.0473 H 0 0 0 0 0 0 5.4461 1.4622 5.5378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02541965 > 7.96381 > 0.000106545 > 1 > ZINC02541965-645 $$$$ ZINC02541966 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.2677 2.9402 0.2374 C 0 0 0 0 0 0 -1.0697 2.0590 1.1450 C 0 0 0 0 0 0 -0.7034 0.9337 1.8342 C 0 0 0 0 0 0 -1.8812 0.5490 2.4654 N 0 0 0 0 0 0 -2.8915 1.4026 2.1719 N 0 0 0 0 0 0 -2.4176 2.3120 1.3816 N 0 0 0 0 0 0 -2.1248 -0.5320 3.3434 C 0 0 0 0 0 0 -3.1518 -1.4988 3.1303 C 0 0 0 0 0 0 -3.1704 -2.3631 4.1095 N 0 0 0 0 0 0 -2.1400 -1.9461 4.9692 O 0 0 0 0 0 0 -1.5075 -0.7945 4.4699 N 0 0 0 0 0 0 -4.0519 -1.5866 2.0575 N 0 0 0 0 0 0 0.5379 0.1442 1.9417 C 0 0 0 0 0 0 0.5165 -1.0804 2.0614 O 0 0 0 0 0 0 1.6783 0.8410 1.9443 N 0 0 0 0 0 0 2.9018 0.1919 2.0608 N 0 0 0 0 0 0 4.1206 0.8282 1.8928 C 0 0 0 0 0 0 4.2656 2.1408 1.6148 C 0 0 0 0 0 0 5.6078 2.8249 1.4183 C 0 0 0 0 0 0 6.7912 1.9504 1.8668 C 0 0 0 0 0 0 6.6012 0.4930 1.4282 C 0 0 0 0 0 0 5.3175 -0.1004 2.0326 C 0 0 0 0 0 0 0.4167 2.3590 -0.3808 H 0 0 0 0 0 0 0.3198 3.6607 0.8060 H 0 0 0 0 0 0 -0.9132 3.5047 -0.4365 H 0 0 0 0 0 0 -3.9846 -0.9701 1.2608 H 0 0 0 0 0 0 -4.6768 -2.3750 1.9869 H 0 0 0 0 0 0 1.7079 1.8472 1.9098 H 0 0 0 0 0 0 2.8435 -0.8078 2.2327 H 0 0 0 0 0 0 3.4056 2.7810 1.4944 H 0 0 0 0 0 0 5.7053 3.0704 0.3603 H 0 0 0 0 0 0 5.6161 3.7688 1.9641 H 0 0 0 0 0 0 7.7242 2.3509 1.4683 H 0 0 0 0 0 0 6.8805 1.9875 2.9536 H 0 0 0 0 0 0 6.5490 0.4461 0.3395 H 0 0 0 0 0 0 7.4631 -0.1071 1.7222 H 0 0 0 0 0 0 5.4749 -0.2794 3.0972 H 0 0 0 0 0 0 5.1047 -1.0696 1.5791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02541966 > -1.98121 > 9.17722e-05 > 1 > ZINC02541966-646 $$$$ ZINC02545148 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 5.0180 1.1998 0.0783 C 0 0 0 0 0 0 3.7124 2.0081 0.0670 C 0 0 0 0 0 0 2.4663 1.1697 0.4125 C 0 0 0 0 0 0 1.1719 1.9881 0.3637 C 0 0 0 0 0 0 1.2181 3.2100 0.2389 O 0 0 0 0 0 0 0.0303 1.2987 0.4452 N 0 0 0 0 0 0 -1.3022 1.8856 0.3375 C 0 0 1 0 0 0 -1.2623 2.8735 -0.1279 H 0 0 0 0 0 0 -2.1936 0.9486 -0.4914 C 0 0 1 0 0 0 -2.2535 -0.0317 -0.0140 H 0 0 0 0 0 0 -3.5998 1.5449 -0.6120 C 0 0 2 0 0 0 -3.5619 2.5022 -1.1365 H 0 0 0 0 0 0 -4.1693 1.7484 0.8142 C 0 0 1 0 0 0 -4.2815 0.7784 1.3038 H 0 0 0 0 0 0 -3.2493 2.5613 1.5457 O 0 0 0 0 0 0 -1.9783 2.0223 1.7260 C 0 0 2 0 0 0 -2.0641 1.0611 2.2387 H 0 0 0 0 0 0 -1.2246 2.8663 2.5579 O 0 0 0 0 0 0 -5.5103 2.5039 0.8368 C 0 0 0 0 0 0 -6.1610 2.2742 2.0718 O 0 0 0 0 0 0 -4.3499 0.6121 -1.3782 O 0 0 0 0 0 0 -1.7036 0.7684 -1.8042 O 0 0 0 0 0 0 6.2294 2.0776 -0.2697 C 0 0 0 0 0 0 7.5516 1.2967 -0.2665 C 0 0 0 0 0 0 8.7620 2.9186 0.0714 H 0 0 0 0 0 0 9.5487 1.6352 -0.5958 H 0 0 0 0 0 0 5.1534 0.7491 1.0631 H 0 0 0 0 0 0 4.9372 0.3755 -0.6324 H 0 0 0 0 0 0 3.5709 2.4636 -0.9151 H 0 0 0 0 0 0 3.7892 2.8362 0.7745 H 0 0 0 0 0 0 2.5643 0.7456 1.4122 H 0 0 0 0 0 0 2.3750 0.3364 -0.2851 H 0 0 0 0 0 0 0.0772 0.2948 0.4668 H 0 0 0 0 0 0 -1.7626 3.0850 3.3034 H 0 0 0 0 0 0 -5.3590 3.5724 0.6742 H 0 0 0 0 0 0 -6.1693 2.1466 0.0452 H 0 0 0 0 0 0 -6.8908 2.8707 2.1560 H 0 0 0 0 0 0 -5.2346 0.9320 -1.4812 H 0 0 0 0 0 0 -2.4523 0.4350 -2.2884 H 0 0 0 0 0 0 6.0639 2.5288 -1.2501 H 0 0 0 0 0 0 6.2802 2.9021 0.4442 H 0 0 0 0 0 0 7.7217 0.8501 0.7151 H 0 0 0 0 0 0 7.5048 0.4757 -0.9846 H 0 0 0 0 0 0 8.6913 2.1704 -0.6044 N 0 3 0 0 0 0 8.5584 2.5669 -1.5245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 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 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 44 1 0 0 0 26 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02545148 > 7_S_6_16_9_8 > 9_S_22_11_7_10 > 11_R_21_13_9_12 > 13_S_15_11_19_14 > 16_S_15_18_7_17 > 15.57 > 7.82015e-05 > 1 > 7_S_6_16_9_8 > 9_S_22_11_7_10 > 11_R_21_13_9_12 > 13_S_15_11_19_14 > 16_S_15_18_7_17 > 7_S_6_16_9_8 > 9_S_22_11_7_10 > 11_R_21_13_9_12 > 13_S_15_11_19_14 > 16_S_15_18_7_17 > ZINC02545148-647 $$$$ ZINC02545756 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.6920 0.1959 1.0014 C 0 0 0 0 0 0 1.6675 1.1888 0.4186 C 0 0 0 0 0 0 0.6031 1.7340 1.4132 C 0 0 2 0 0 0 -0.2431 0.5929 1.9981 C 0 0 0 0 0 0 -0.2699 2.8280 0.8006 C 0 0 0 0 0 0 -1.2421 3.6775 1.3105 C 0 0 0 0 0 0 -1.7197 4.3039 0.1571 N 0 0 0 0 0 0 -1.0577 3.9155 -0.9475 N 0 0 0 0 0 0 -0.2037 3.0266 -0.5811 N 0 0 0 0 0 0 -2.7731 5.2271 -0.0070 C 0 0 0 0 0 0 -2.5656 6.6345 -0.0702 C 0 0 0 0 0 0 -3.7018 7.2517 -0.2581 N 0 0 0 0 0 0 -4.6577 6.2223 -0.3122 O 0 0 0 0 0 0 -4.0487 4.9645 -0.1577 N 0 0 0 0 0 0 -1.3546 7.3327 0.0424 N 0 0 0 0 0 0 -1.8610 3.9276 2.6812 C 0 0 1 0 0 0 -3.1041 3.0445 2.8795 C 0 0 0 0 0 0 -0.9131 3.8198 3.8974 C 0 0 0 0 0 0 0.2325 4.8510 3.9075 C 0 0 0 0 0 0 -2.3524 5.2488 2.7902 O 0 0 0 0 0 0 1.3470 2.3473 2.4340 O 0 0 0 0 0 0 3.2248 0.6170 1.8542 H 0 0 0 0 0 0 2.2206 -0.7313 1.3243 H 0 0 0 0 0 0 3.4362 -0.0680 0.2501 H 0 0 0 0 0 0 2.2232 2.0237 -0.0113 H 0 0 0 0 0 0 1.1629 0.7097 -0.4220 H 0 0 0 0 0 0 0.3713 -0.1679 2.4768 H 0 0 0 0 0 0 -0.9325 0.9483 2.7575 H 0 0 0 0 0 0 -0.8308 0.1074 1.2187 H 0 0 0 0 0 0 -0.6064 6.8521 0.5199 H 0 0 0 0 0 0 -1.4269 8.3195 0.2332 H 0 0 0 0 0 0 -2.8613 1.9852 2.8297 H 0 0 0 0 0 0 -3.5822 3.2189 3.8438 H 0 0 0 0 0 0 -3.8526 3.2317 2.1087 H 0 0 0 0 0 0 -1.4796 3.9472 4.8209 H 0 0 0 0 0 0 -0.5112 2.8130 3.9762 H 0 0 0 0 0 0 0.7813 4.8552 2.9671 H 0 0 0 0 0 0 -0.1403 5.8626 4.0680 H 0 0 0 0 0 0 0.9411 4.6319 4.7062 H 0 0 0 0 0 0 -2.6860 5.3730 3.6665 H 0 0 0 0 0 0 1.8355 3.0497 2.0323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02545756 > 3_R_21_5_2_4 > 16_R_20_6_18_17 > -14.9627 > 0.000197953 > 1 > 3_R_21_5_2_4 > 16_R_20_6_18_17 > 3_R_21_5_2_4 > 16_R_20_6_18_17 > ZINC02545756-648 $$$$ ZINC02545761 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.8818 0.8212 0.2300 C 0 0 0 0 0 0 -0.9924 1.3843 -1.1930 C 0 0 0 0 0 0 -0.5854 2.8609 -1.3246 C 0 0 0 0 0 0 -1.5979 3.8179 -0.6649 C 0 0 0 0 0 0 -0.9486 2.9669 1.6376 C 0 0 0 0 0 0 -1.6385 1.6316 1.2965 C 0 0 0 0 0 0 -0.4363 5.3015 0.9518 C 0 0 0 0 0 0 -0.3860 5.8199 2.3713 C 0 0 0 0 0 0 -1.3945 6.2020 3.2228 C 0 0 0 0 0 0 -0.8312 6.6261 4.4222 N 0 0 0 0 0 0 0.4564 6.5508 4.3430 N 0 0 0 0 0 0 0.7696 6.0664 3.1159 N 0 0 0 0 0 0 2.1333 5.9095 2.7510 C 0 0 0 0 0 0 3.1837 5.5435 3.6538 C 0 0 0 0 0 0 4.3153 5.4461 3.0107 N 0 0 0 0 0 0 4.0009 5.7628 1.6801 O 0 0 0 0 0 0 2.6313 6.0412 1.5459 N 0 0 0 0 0 0 3.1084 5.2587 5.0244 N 0 0 0 0 0 0 -2.8619 6.1457 2.9530 C 0 0 0 0 0 0 -3.3079 5.5557 1.9629 O 0 0 0 0 0 0 -3.6247 6.7693 3.8560 N 0 0 0 0 0 0 -5.0174 6.7735 3.7511 N 0 0 0 0 0 0 -1.2693 -0.1996 0.2230 H 0 0 0 0 0 0 0.1691 0.7260 0.5091 H 0 0 0 0 0 0 -0.3612 0.7831 -1.8505 H 0 0 0 0 0 0 -2.0088 1.2445 -1.5657 H 0 0 0 0 0 0 0.4315 3.0263 -0.9657 H 0 0 0 0 0 0 -0.5552 3.0892 -2.3918 H 0 0 0 0 0 0 -1.6374 4.7488 -1.2331 H 0 0 0 0 0 0 -2.6052 3.4069 -0.7512 H 0 0 0 0 0 0 0.1344 2.8299 1.6308 H 0 0 0 0 0 0 -1.2061 3.2291 2.6651 H 0 0 0 0 0 0 -2.6882 1.7666 1.0309 H 0 0 0 0 0 0 -1.6510 1.0255 2.2045 H 0 0 0 0 0 0 0.5492 5.0285 0.5807 H 0 0 0 0 0 0 -0.7789 6.1173 0.3129 H 0 0 0 0 0 0 2.3145 5.5454 5.5789 H 0 0 0 0 0 0 3.9747 5.1345 5.5313 H 0 0 0 0 0 0 -3.1838 7.2080 4.6572 H 0 0 0 0 0 0 -5.3529 7.7255 3.6082 H 0 0 0 0 0 0 -5.2914 6.2138 2.9431 H 0 0 0 0 0 0 -1.3253 4.1205 0.7689 N 0 3 0 0 0 0 -2.2273 4.4480 1.1187 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 42 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC02545761 > 53.4288 > 7.50638e-05 > 1 > ZINC02545761-649 $$$$ ZINC02556665 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.5843 4.8084 2.1681 C 0 0 0 0 0 0 -9.7394 4.6470 1.3783 C 0 0 0 0 0 0 -9.6213 4.5029 -0.0161 C 0 0 0 0 0 0 -8.3433 4.5165 -0.6007 C 0 0 0 0 0 0 -7.1513 4.6686 0.1709 C 0 0 0 0 0 0 -7.3075 4.8214 1.5698 C 0 0 0 0 0 0 -6.0064 4.6242 -0.7354 C 0 0 0 0 0 0 -6.5183 4.4783 -1.9779 C 0 0 0 0 0 0 -7.8939 4.4062 -1.8994 N 0 0 0 0 0 0 -8.4872 4.3075 -2.7135 H 0 0 0 0 0 0 -4.5503 4.6962 -0.3963 C 0 0 0 0 0 0 -3.9011 3.3396 -0.0453 C 0 0 1 0 0 0 -3.9178 2.7134 -0.9355 H 0 0 0 0 0 0 -2.4655 3.4897 0.4769 C 0 0 0 0 0 0 -2.1921 4.4519 1.1905 O 0 0 0 0 0 0 -1.6529 2.4199 0.3569 N 0 0 0 0 0 0 -1.3200 1.7216 -0.8884 C 0 0 0 0 0 0 -0.6563 0.4036 -0.4697 C 0 0 0 0 0 0 -0.2583 0.5966 0.9906 C 0 0 0 0 0 0 -1.2334 1.6485 1.5344 C 0 0 2 0 0 0 -0.7299 2.2902 2.2603 H 0 0 0 0 0 0 -2.5097 1.0744 2.1803 C 0 0 0 0 0 0 -3.2674 0.4507 1.3996 O 0 0 0 0 0 0 -4.2262 1.6933 1.1201 H 0 0 0 0 0 0 -4.4486 3.0279 1.9102 H 0 0 0 0 0 0 -8.6787 4.9293 3.2384 H 0 0 0 0 0 0 -10.7155 4.6407 1.8420 H 0 0 0 0 0 0 -10.5052 4.3856 -0.6258 H 0 0 0 0 0 0 -6.4377 4.9631 2.1948 H 0 0 0 0 0 0 -5.9286 4.4145 -2.8825 H 0 0 0 0 0 0 -4.4423 5.4085 0.4238 H 0 0 0 0 0 0 -4.0188 5.1382 -1.2405 H 0 0 0 0 0 0 -0.6177 2.3361 -1.4534 H 0 0 0 0 0 0 -2.1819 1.5254 -1.5246 H 0 0 0 0 0 0 0.1856 0.1283 -1.1057 H 0 0 0 0 0 0 -1.3898 -0.4027 -0.5291 H 0 0 0 0 0 0 -0.2878 -0.3359 1.5565 H 0 0 0 0 0 0 0.7593 0.9835 1.0487 H 0 0 0 0 0 0 -2.9891 1.7470 3.1121 O 0 5 0 0 0 0 -4.6633 2.6309 1.0018 N 0 3 0 0 0 0 -5.6476 2.5368 0.8357 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 25 40 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC02556665 > 12_S_40_14_11_13 > 20_R_16_22_19_21 > -101.728 > 8.27555e-05 > 1 > 12_S_40_14_11_13 > 20_R_16_22_19_21 > 12_S_40_14_11_13 > 20_R_16_22_19_21 > ZINC02556665-650 $$$$ ZINC02558030 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -3.1020 -3.9223 1.8717 C 0 0 0 0 0 0 -2.5040 -4.6230 2.9521 O 0 0 0 0 0 0 -1.5806 -3.9683 3.7400 C 0 0 0 0 0 0 -1.2217 -2.6104 3.5639 C 0 0 0 0 0 0 -0.2623 -1.9910 4.3975 C 0 0 0 0 0 0 0.3307 -2.7402 5.4479 C 0 0 0 0 0 0 -0.0245 -4.0961 5.6142 C 0 0 0 0 0 0 -0.9739 -4.7183 4.7703 C 0 0 0 0 0 0 -1.3575 -6.0374 4.8944 O 0 0 0 0 0 0 -0.7396 -6.8367 5.8922 C 0 0 0 0 0 0 1.3141 -2.1509 6.3771 N 0 3 0 0 0 0 2.2418 -2.8618 6.7461 O 0 0 0 0 0 0 1.1451 -0.9969 6.7549 O 0 5 0 0 0 0 0.1203 -0.5328 4.1582 C 0 0 0 0 0 0 -0.2661 -0.0494 2.8798 O 0 0 0 0 0 0 0.1155 1.1727 2.4937 C 0 0 0 0 0 0 0.7836 1.9553 3.1712 O 0 0 0 0 0 0 -0.4173 1.4928 1.0934 C 0 0 2 0 0 0 -1.5016 1.5821 1.1693 H 0 0 0 0 0 0 -0.1062 0.4689 -0.0385 C 0 0 0 0 0 0 -0.7789 0.7409 -1.4123 C 0 0 0 0 0 0 -0.5008 2.1558 -1.8834 C 0 0 0 0 0 0 0.7143 2.4076 -1.9781 O 0 0 0 0 0 0 -0.0250 3.4912 1.5358 H 0 0 0 0 0 0 1.0540 2.7856 0.4680 H 0 0 0 0 0 0 -3.6856 -3.0704 2.2228 H 0 0 0 0 0 0 -2.3549 -3.5808 1.1539 H 0 0 0 0 0 0 -3.7823 -4.5909 1.3442 H 0 0 0 0 0 0 -1.6794 -2.0295 2.7796 H 0 0 0 0 0 0 0.4479 -4.6430 6.4157 H 0 0 0 0 0 0 -1.1384 -7.8496 5.8374 H 0 0 0 0 0 0 0.3391 -6.8996 5.7430 H 0 0 0 0 0 0 -0.9465 -6.4561 6.8932 H 0 0 0 0 0 0 1.2023 -0.4313 4.2591 H 0 0 0 0 0 0 -0.3406 0.0857 4.9301 H 0 0 0 0 0 0 -0.4103 -0.5270 0.2839 H 0 0 0 0 0 0 0.9737 0.4078 -0.1843 H 0 0 0 0 0 0 -0.4083 0.0452 -2.1656 H 0 0 0 0 0 0 -1.8577 0.5924 -1.3524 H 0 0 0 0 0 0 -1.3165 2.9797 -1.4173 O 0 5 0 0 0 0 0.0973 2.8410 0.7812 N 0 3 0 0 0 0 -0.4270 3.1253 -0.0688 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 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 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 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 25 41 1 0 0 0 41 42 1 0 0 0 M CHG 4 11 1 13 -1 40 -1 41 1 M END > ZINC02558030 > 18_S_41_16_20_19 > -128.026 > 6.48447e-05 > 1 > 18_S_41_16_20_19 > 18_S_41_16_20_19 > ZINC02558030-651 $$$$ ZINC02558156 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.3192 2.0851 -0.4098 C 0 0 0 0 0 0 6.9260 1.8196 -0.3474 O 0 0 0 0 0 0 6.3501 1.0874 -1.3638 C 0 0 0 0 0 0 7.0668 0.5383 -2.4559 C 0 0 0 0 0 0 6.3950 -0.2002 -3.4608 C 0 0 0 0 0 0 5.0037 -0.3856 -3.3544 C 0 0 0 0 0 0 4.2696 0.1417 -2.2751 C 0 0 0 0 0 0 4.9584 0.8856 -1.2856 C 0 0 0 0 0 0 2.9117 -0.1077 -2.2691 O 0 0 0 0 0 0 2.1820 0.2091 -1.1251 C 0 0 2 0 0 0 2.6721 -0.1993 -0.2370 H 0 0 0 0 0 0 0.7793 -0.4050 -1.3258 C 0 0 2 0 0 0 0.3576 -0.0206 -2.2568 H 0 0 0 0 0 0 -0.0768 -0.0132 -0.1173 C 0 0 1 0 0 0 0.3486 -0.4455 0.7916 H 0 0 0 0 0 0 -0.1362 1.5086 -0.0015 C 0 0 2 0 0 0 -0.6124 1.9402 -0.8839 H 0 0 0 0 0 0 1.3086 2.0357 0.1420 C 0 0 1 0 0 0 1.7615 1.6325 1.0505 H 0 0 0 0 0 0 2.0326 1.5950 -1.0091 O 0 0 0 0 0 0 1.3894 3.5697 0.1665 C 0 0 0 0 0 0 2.6709 3.9716 0.6182 O 0 0 0 0 0 0 -0.9371 1.7616 1.1302 O 0 0 0 0 0 0 -1.3806 -0.5301 -0.2980 O 0 0 0 0 0 0 0.8168 -1.8201 -1.3487 O 0 0 0 0 0 0 7.0129 -0.7651 -4.5563 O 0 0 0 0 0 0 8.4126 -0.5823 -4.7102 C 0 0 0 0 0 0 8.9023 1.1638 -0.3764 H 0 0 0 0 0 0 8.5785 2.6469 -1.3081 H 0 0 0 0 0 0 8.6083 2.6886 0.4505 H 0 0 0 0 0 0 8.1314 0.6856 -2.5234 H 0 0 0 0 0 0 4.4896 -0.9475 -4.1200 H 0 0 0 0 0 0 4.4376 1.3325 -0.4515 H 0 0 0 0 0 0 1.1796 3.9875 -0.8189 H 0 0 0 0 0 0 0.6452 3.9726 0.8554 H 0 0 0 0 0 0 2.7308 4.9133 0.5671 H 0 0 0 0 0 0 -1.6447 1.1273 1.0618 H 0 0 0 0 0 0 -1.2402 -1.4171 -0.6139 H 0 0 0 0 0 0 1.4621 -2.0629 -2.0005 H 0 0 0 0 0 0 8.7412 -1.0769 -5.6242 H 0 0 0 0 0 0 8.6698 0.4743 -4.7971 H 0 0 0 0 0 0 8.9659 -1.0234 -3.8801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02558156 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 43.4562 > 5.85923e-05 > 1 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02558156-652 $$$$ ZINC02558245 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.1778 5.9236 0.5292 C 0 0 0 0 0 0 5.7644 6.1767 0.2918 N 0 0 0 0 0 0 5.2111 7.5306 0.4711 C 0 0 1 0 0 0 5.5221 8.1847 -0.3384 H 0 0 0 0 0 0 3.6701 7.3830 0.4796 C 0 0 0 0 0 0 3.4823 5.9047 0.2867 C 0 0 0 0 0 0 2.3146 5.2373 0.2347 C 0 0 0 0 0 0 2.2918 3.7860 0.0911 C 0 0 0 0 0 0 1.1314 3.2086 0.0342 N 0 0 0 0 0 0 0.9935 1.8543 -0.1049 N 0 0 0 0 0 0 -0.1602 1.1865 -0.1751 C 0 0 0 0 0 0 -0.2398 -0.0217 -0.3226 O 0 0 0 0 0 0 -1.2336 1.9491 -0.0728 N 0 0 0 0 0 0 3.6342 3.0746 0.0174 C 0 0 0 0 0 0 3.7217 1.8478 -0.1129 O 0 0 0 0 0 0 4.8509 3.9152 0.0909 C 0 0 0 0 0 0 4.7505 5.2511 0.2064 C 0 0 0 0 0 0 5.7778 8.4013 2.0025 S 0 0 0 0 0 0 4.8982 9.5771 2.0629 O 0 0 0 0 0 0 5.5580 7.4086 3.0643 O 0 0 0 0 0 0 7.5105 5.0170 0.0260 H 0 0 0 0 0 0 7.7840 6.7528 0.1631 H 0 0 0 0 0 0 7.3646 5.8167 1.5989 H 0 0 0 0 0 0 3.2049 7.9594 -0.3186 H 0 0 0 0 0 0 3.2395 7.6914 1.4338 H 0 0 0 0 0 0 1.3835 5.7750 0.3210 H 0 0 0 0 0 0 1.8647 1.3312 -0.1643 H 0 0 0 0 0 0 -2.1390 1.5180 -0.1100 H 0 0 0 0 0 0 -1.0840 2.9358 0.0555 H 0 0 0 0 0 0 5.8097 3.4254 0.0476 H 0 0 0 0 0 0 7.1902 8.6952 1.7192 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02558245 > 3_R_18_2_5_4 > -38.1837 > 7.35534e-05 > 1 > 3_R_18_2_5_4 > 3_R_18_2_5_4 > ZINC02558245-653 $$$$ ZINC02559992 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 -6.6181 0.6681 -1.4550 C 0 0 0 0 0 0 -6.5661 2.0687 -2.1142 C 0 0 0 0 0 0 -7.4206 3.0983 -1.3349 C 0 0 0 0 0 0 -7.1293 1.9524 -3.5408 C 0 0 0 0 0 0 -8.4588 1.5194 -3.7461 C 0 0 0 0 0 0 -9.0049 1.4018 -5.0374 C 0 0 0 0 0 0 -8.1983 1.7256 -6.1555 C 0 0 0 0 0 0 -6.8630 2.1631 -5.9782 C 0 0 0 0 0 0 -6.3449 2.2713 -4.6737 C 0 0 0 0 0 0 -6.0125 2.4945 -7.0109 O 0 0 0 0 0 0 -6.5163 2.4771 -8.3371 C 0 0 0 0 0 0 -10.3117 0.9694 -5.1191 O 0 0 0 0 0 0 -10.9049 0.8614 -6.4044 C 0 0 0 0 0 0 -5.2032 2.5228 -2.1764 O 0 0 0 0 0 0 -4.3964 2.7471 -1.1148 C 0 0 0 0 0 0 -4.6820 2.5616 0.0699 O 0 0 0 0 0 0 -3.1883 3.1979 -1.5745 N 0 0 0 0 0 0 -2.1362 3.8508 -0.8057 C 0 0 1 0 0 0 -2.5245 4.2051 0.1507 H 0 0 0 0 0 0 -0.8956 2.9465 -0.5812 C 0 0 0 0 0 0 -1.0061 1.8731 0.5065 C 0 0 0 0 0 0 -0.0270 1.2071 0.8293 O 0 0 0 0 0 0 -2.1747 1.6610 1.0984 N 0 0 0 0 0 0 -1.7719 5.0994 -1.6060 C 0 0 0 0 0 0 -2.0215 5.0716 -2.8354 O 0 0 0 0 0 0 -6.2639 0.6775 -0.4252 H 0 0 0 0 0 0 -7.6306 0.2681 -1.4241 H 0 0 0 0 0 0 -6.0012 -0.0417 -2.0069 H 0 0 0 0 0 0 -7.3629 4.0812 -1.8041 H 0 0 0 0 0 0 -8.4712 2.8141 -1.2968 H 0 0 0 0 0 0 -7.0970 3.2121 -0.3010 H 0 0 0 0 0 0 -9.0823 1.2708 -2.9010 H 0 0 0 0 0 0 -8.6013 1.6377 -7.1498 H 0 0 0 0 0 0 -5.3247 2.6110 -4.5619 H 0 0 0 0 0 0 -7.3579 3.1612 -8.4531 H 0 0 0 0 0 0 -5.7323 2.8003 -9.0218 H 0 0 0 0 0 0 -6.8198 1.4725 -8.6342 H 0 0 0 0 0 0 -11.9350 0.5220 -6.2972 H 0 0 0 0 0 0 -10.9270 1.8249 -6.9154 H 0 0 0 0 0 0 -10.3809 0.1332 -7.0249 H 0 0 0 0 0 0 -3.1465 3.5025 -2.5451 H 0 0 0 0 0 0 -0.0511 3.5792 -0.3021 H 0 0 0 0 0 0 -0.6080 2.4725 -1.5197 H 0 0 0 0 0 0 -2.2403 0.9611 1.8133 H 0 0 0 0 0 0 -2.9923 2.1806 0.7825 H 0 0 0 0 0 0 -1.2712 6.0531 -0.9786 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 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 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 M CHG 1 46 -1 M END > ZINC02559992 > 18_S_17_24_20_19 > -76.551 > 0.000111148 > 1 > 18_S_17_24_20_19 > 18_S_17_24_20_19 > ZINC02559992-654 $$$$ ZINC02560663 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 4.6890 0.5476 9.6112 C 0 0 0 0 0 0 3.5692 -0.2500 9.2541 O 0 0 0 0 0 0 3.1211 -0.1996 7.9534 C 0 0 0 0 0 0 2.0217 -1.0219 7.6294 C 0 0 0 0 0 0 1.4930 -1.0380 6.3235 C 0 0 0 0 0 0 2.0696 -0.2244 5.3309 C 0 0 0 0 0 0 3.1658 0.6048 5.6358 C 0 0 0 0 0 0 3.6921 0.6172 6.9436 C 0 0 0 0 0 0 1.3886 -0.2344 3.6740 S 0 0 0 0 0 0 0.8398 -1.5707 3.3939 O 0 0 0 0 0 0 2.3767 0.3378 2.7458 O 0 0 0 0 0 0 0.1296 0.8561 3.7575 N 0 0 0 0 0 0 -0.7780 0.8741 2.8829 C 0 0 0 0 0 0 -1.6935 1.8985 2.8366 N 0 0 0 0 0 0 -0.9348 -0.0136 1.8252 N 0 0 0 0 0 0 -1.8626 0.0105 0.7012 C 0 0 0 0 0 0 -1.1154 -0.0859 -0.6392 C 0 0 0 0 0 0 -0.4834 1.2394 -1.1150 C 0 0 0 0 0 0 0.8889 1.5891 -0.4886 C 0 0 1 0 0 0 1.5442 0.7169 -0.5059 H 0 0 0 0 0 0 1.5407 2.7399 -1.2299 C 0 0 0 0 0 0 1.1031 3.8809 -0.9590 O 0 0 0 0 0 0 1.6858 1.9767 1.3300 H 0 0 0 0 0 0 0.5885 3.0615 0.7533 H 0 0 0 0 0 0 5.5732 0.2763 9.0327 H 0 0 0 0 0 0 4.4809 1.6101 9.4780 H 0 0 0 0 0 0 4.9232 0.3880 10.6637 H 0 0 0 0 0 0 1.5829 -1.6469 8.3940 H 0 0 0 0 0 0 0.6518 -1.6699 6.0786 H 0 0 0 0 0 0 3.6009 1.2258 4.8662 H 0 0 0 0 0 0 4.5342 1.2615 7.1464 H 0 0 0 0 0 0 -2.6240 1.6192 2.5544 H 0 0 0 0 0 0 -1.7654 2.4196 3.7033 H 0 0 0 0 0 0 -0.5216 -0.9379 1.9940 H 0 0 0 0 0 0 -2.5071 0.8896 0.7077 H 0 0 0 0 0 0 -2.5240 -0.8512 0.8055 H 0 0 0 0 0 0 -1.8360 -0.4041 -1.3947 H 0 0 0 0 0 0 -0.3624 -0.8755 -0.6148 H 0 0 0 0 0 0 -0.3292 1.1516 -2.1928 H 0 0 0 0 0 0 -1.1835 2.0684 -0.9985 H 0 0 0 0 0 0 2.4948 2.4645 -1.9763 O 0 5 0 0 0 0 0.7872 2.0749 0.8833 N 0 3 0 0 0 0 0.0534 1.5991 1.3887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 42 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 23 42 1 0 0 0 24 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC02560663 > 19_S_42_21_18_20 > -104.64 > 0.00010748 > 1 > 19_S_42_21_18_20 > 19_S_42_21_18_20 > ZINC02560663-655 $$$$ ZINC02560682 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 2.5359 -0.3209 -0.3462 C 0 0 0 0 0 0 2.1882 1.0922 0.1670 C 0 0 0 0 0 0 3.1566 2.1037 -0.4689 C 0 0 0 0 0 0 2.3051 1.1884 1.7028 C 0 0 0 0 0 0 0.8969 1.5161 -0.2898 O 0 0 0 0 0 0 -0.2650 0.9052 0.0297 C 0 0 0 0 0 0 -0.3882 -0.0868 0.7457 O 0 0 0 0 0 0 -1.2910 1.5939 -0.5793 N 0 0 0 0 0 0 -2.6940 1.2073 -0.5284 C 0 0 1 0 0 0 -2.7745 0.1537 -0.2518 H 0 0 0 0 0 0 -3.4690 2.0374 0.5154 C 0 0 0 0 0 0 -2.9648 1.8437 1.9597 C 0 0 0 0 0 0 -3.8204 2.5656 2.9996 C 0 0 0 0 0 0 -4.9335 3.0015 2.7324 O 0 0 0 0 0 0 -3.3121 2.7026 4.2168 N 0 0 0 0 0 0 -3.2776 1.3628 -1.9432 C 0 0 0 0 0 0 -2.9888 2.6570 -2.4485 O 0 0 0 0 0 0 2.4241 -0.3869 -1.4287 H 0 0 0 0 0 0 3.5647 -0.5865 -0.1028 H 0 0 0 0 0 0 1.8969 -1.0851 0.0965 H 0 0 0 0 0 0 2.9331 3.1217 -0.1479 H 0 0 0 0 0 0 4.1910 1.8920 -0.1966 H 0 0 0 0 0 0 3.0917 2.0833 -1.5574 H 0 0 0 0 0 0 1.6596 0.4692 2.2070 H 0 0 0 0 0 0 3.3242 0.9876 2.0333 H 0 0 0 0 0 0 2.0311 2.1819 2.0583 H 0 0 0 0 0 0 -1.0455 2.3761 -1.1690 H 0 0 0 0 0 0 -3.4260 3.0961 0.2547 H 0 0 0 0 0 0 -4.5233 1.7613 0.4652 H 0 0 0 0 0 0 -2.9497 0.7812 2.2047 H 0 0 0 0 0 0 -1.9390 2.2022 2.0440 H 0 0 0 0 0 0 -2.3994 2.3379 4.4357 H 0 0 0 0 0 0 -3.8724 3.1775 4.9063 H 0 0 0 0 0 0 -2.8465 0.6168 -2.6130 H 0 0 0 0 0 0 -4.3562 1.1972 -1.9353 H 0 0 0 0 0 0 -3.4351 2.7681 -3.2752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 M END > ZINC02560682 > 9_S_8_16_11_10 > -55.1934 > 7.01389e-05 > 1 > 9_S_8_16_11_10 > 9_S_8_16_11_10 > ZINC02560682-656 $$$$ ZINC02560698 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.6780 4.0815 0.5683 C 0 0 0 0 0 0 -3.3885 4.0875 1.7845 C 0 0 0 0 0 0 -2.7680 3.6330 2.9647 C 0 0 0 0 0 0 -1.4372 3.1777 2.9278 C 0 0 0 0 0 0 -0.7246 3.1721 1.7138 C 0 0 0 0 0 0 -1.3450 3.6193 0.5275 C 0 0 0 0 0 0 -0.5874 3.5887 -0.7881 C 0 0 0 0 0 0 -1.0189 2.4340 -1.7154 C 0 0 1 0 0 0 -2.0835 2.5291 -1.9204 H 0 0 0 0 0 0 -0.2274 2.4173 -3.0303 C 0 0 0 0 0 0 0.9552 2.7504 -3.0144 O 0 0 0 0 0 0 -0.7919 1.7873 -4.0809 N 0 0 0 0 0 0 -2.1013 2.0881 -4.6677 C 0 0 0 0 0 0 -2.4333 0.9074 -5.5888 C 0 0 0 0 0 0 -1.1091 0.1828 -5.8118 C 0 0 0 0 0 0 -0.2620 0.5099 -4.5757 C 0 0 2 0 0 0 0.7894 0.6068 -4.8539 H 0 0 0 0 0 0 -0.3789 -0.5071 -3.4235 C 0 0 0 0 0 0 -1.5153 -0.5873 -2.8995 O 0 0 0 0 0 0 -1.1775 0.3991 -1.6976 H 0 0 0 0 0 0 0.1837 0.8885 -1.0893 H 0 0 0 0 0 0 -3.4438 3.6294 4.1475 O 0 0 0 0 0 0 -3.1659 4.4378 -0.3279 H 0 0 0 0 0 0 -4.4082 4.4443 1.8014 H 0 0 0 0 0 0 -0.9616 2.8374 3.8370 H 0 0 0 0 0 0 0.3007 2.8288 1.7097 H 0 0 0 0 0 0 0.4840 3.5387 -0.5824 H 0 0 0 0 0 0 -0.7409 4.5428 -1.2956 H 0 0 0 0 0 0 -2.8908 2.2254 -3.9301 H 0 0 0 0 0 0 -2.0185 3.0084 -5.2476 H 0 0 0 0 0 0 -2.9111 1.2131 -6.5201 H 0 0 0 0 0 0 -3.1196 0.2321 -5.0744 H 0 0 0 0 0 0 -0.6171 0.5768 -6.7014 H 0 0 0 0 0 0 -1.2418 -0.8904 -5.9584 H 0 0 0 0 0 0 -4.3181 3.9843 4.0990 H 0 0 0 0 0 0 0.6416 -0.6399 -2.7225 O 0 5 0 0 0 0 -0.8007 1.1308 -1.0596 N 0 3 0 0 0 0 -1.2051 1.0392 -0.1471 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 37 1 0 0 0 21 37 1 0 0 0 22 35 1 0 0 0 37 38 1 0 0 0 M CHG 2 36 -1 37 1 M END > ZINC02560698 > 8_S_37_10_7_9 > 16_R_12_18_15_17 > -102.907 > 7.92162e-05 > 1 > 8_S_37_10_7_9 > 16_R_12_18_15_17 > 8_S_37_10_7_9 > 16_R_12_18_15_17 > ZINC02560698-657 $$$$ ZINC02560750 3D Structure written by MMmdl. 40 39 0 0 1 0 999 V2000 -2.6162 5.8425 1.6647 C 0 0 0 0 0 0 -1.6191 5.2397 2.6764 C 0 0 0 0 0 0 -2.3551 4.9724 4.0000 C 0 0 0 0 0 0 -0.4348 6.1910 2.9483 C 0 0 0 0 0 0 -1.1686 3.9424 2.2629 O 0 0 0 0 0 0 -0.4652 3.7021 1.1359 C 0 0 0 0 0 0 -0.1125 4.5364 0.3052 O 0 0 0 0 0 0 -0.2082 2.3525 1.0711 N 0 0 0 0 0 0 0.5345 1.7361 -0.0121 C 0 0 0 0 0 0 0.1480 0.2538 -0.1132 C 0 0 1 0 0 0 -0.9240 0.1774 -0.3070 H 0 0 0 0 0 0 0.9166 -0.4808 -1.2262 C 0 0 0 0 0 0 0.5019 -1.9580 -1.3829 C 0 0 0 0 0 0 1.2331 -2.6849 -2.5396 C 0 0 1 0 0 0 2.2829 -2.3897 -2.5860 H 0 0 0 0 0 0 1.1254 -4.1890 -2.4650 C 0 0 0 0 0 0 -0.0050 -4.6386 -2.1928 O 0 0 0 0 0 0 -0.3134 -2.9545 -3.7232 H 0 0 0 0 0 0 0.5218 -1.5420 -4.1105 H 0 0 0 0 0 0 0.4116 -0.3601 1.1328 O 0 0 0 0 0 0 -3.4357 5.1537 1.4586 H 0 0 0 0 0 0 -3.0497 6.7684 2.0433 H 0 0 0 0 0 0 -2.1397 6.0803 0.7137 H 0 0 0 0 0 0 -1.6899 4.5264 4.7403 H 0 0 0 0 0 0 -2.7539 5.8925 4.4282 H 0 0 0 0 0 0 -3.1910 4.2865 3.8573 H 0 0 0 0 0 0 0.1078 6.4391 2.0360 H 0 0 0 0 0 0 -0.7764 7.1316 3.3807 H 0 0 0 0 0 0 0.2779 5.7468 3.6436 H 0 0 0 0 0 0 -0.5571 1.7719 1.8209 H 0 0 0 0 0 0 1.6022 1.8605 0.1735 H 0 0 0 0 0 0 0.3129 2.2451 -0.9524 H 0 0 0 0 0 0 0.7471 0.0441 -2.1667 H 0 0 0 0 0 0 1.9894 -0.4208 -1.0344 H 0 0 0 0 0 0 0.7261 -2.4813 -0.4506 H 0 0 0 0 0 0 -0.5801 -2.0400 -1.4996 H 0 0 0 0 0 0 1.3393 -0.3294 1.3158 H 0 0 0 0 0 0 2.0546 -4.7986 -3.0240 O 0 5 0 0 0 0 0.5862 -2.5038 -3.8307 N 0 3 0 0 0 0 1.1273 -3.0712 -4.4693 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 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 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 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 18 39 1 0 0 0 19 39 1 0 0 0 20 37 1 0 0 0 39 40 1 0 0 0 M CHG 2 38 -1 39 1 M END > ZINC02560750 > 10_R_20_9_12_11 > 14_S_39_16_13_15 > -115.987 > 7.5873e-05 > 1 > 10_R_20_9_12_11 > 14_S_39_16_13_15 > 10_R_20_9_12_11 > 14_S_39_16_13_15 > ZINC02560750-658 $$$$ ZINC02560897 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 1.5897 3.3390 -1.2591 C 0 0 0 0 0 0 2.3966 3.3787 0.0481 C 0 0 1 0 0 0 1.7565 3.5951 0.9057 H 0 0 0 0 0 0 3.1033 2.0322 0.2221 C 0 0 0 0 0 0 4.0956 1.7968 -0.5114 O 0 0 0 0 0 0 3.4916 4.3330 -0.0906 N 0 0 0 0 0 0 4.0157 5.0560 0.9031 C 0 0 0 0 0 0 3.4542 5.2448 1.9811 O 0 0 0 0 0 0 5.4223 5.6226 0.6883 C 0 0 2 0 0 0 5.6162 5.6254 -0.3870 H 0 0 0 0 0 0 6.5683 4.8447 1.3945 C 0 0 0 0 0 0 6.6729 3.3428 1.0480 C 0 0 0 0 0 0 5.9442 2.4243 2.0526 C 0 0 0 0 0 0 4.9072 0.6517 2.0136 H 0 0 0 0 0 0 5.0610 1.3180 0.6078 H 0 0 0 0 0 0 5.4008 7.0013 1.1510 N 0 0 0 0 0 0 6.1749 7.9884 0.6954 C 0 0 0 0 0 0 7.0559 7.7993 -0.1416 O 0 0 0 0 0 0 5.8438 9.2602 1.3076 C 0 0 0 0 0 0 6.5153 10.3775 0.9741 C 0 0 0 0 0 0 6.3130 11.6945 1.4821 C 0 0 0 0 0 0 6.9192 12.8917 1.2194 C 0 0 0 0 0 0 6.2780 13.8593 2.0422 C 0 0 0 0 0 0 5.3257 13.1808 2.7479 C 0 0 0 0 0 0 5.3347 11.8607 2.4182 O 0 0 0 0 0 0 2.2106 3.0673 -2.1142 H 0 0 0 0 0 0 0.7859 2.6050 -1.1910 H 0 0 0 0 0 0 1.1345 4.3070 -1.4670 H 0 0 0 0 0 0 4.0877 4.1181 -0.8759 H 0 0 0 0 0 0 7.5094 5.3185 1.1109 H 0 0 0 0 0 0 6.4948 4.9719 2.4758 H 0 0 0 0 0 0 6.2980 3.1895 0.0344 H 0 0 0 0 0 0 7.7248 3.0559 1.0150 H 0 0 0 0 0 0 6.5332 2.2933 2.9607 H 0 0 0 0 0 0 4.9993 2.8716 2.3634 H 0 0 0 0 0 0 4.6638 7.2062 1.8123 H 0 0 0 0 0 0 5.0521 9.3242 2.0399 H 0 0 0 0 0 0 7.3048 10.2989 0.2388 H 0 0 0 0 0 0 7.7259 13.0504 0.5188 H 0 0 0 0 0 0 6.4861 14.9173 2.1088 H 0 0 0 0 0 0 4.5918 13.4662 3.4879 H 0 0 0 0 0 0 2.9193 1.3700 1.2619 O 0 5 0 0 0 0 5.6211 1.1146 1.4638 N 0 3 0 0 0 0 6.3959 0.5243 1.2286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 43 1 0 0 0 14 43 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC02560897 > 2_S_6_4_1_3 > 9_S_16_7_11_10 > -167.121 > 5.29217e-05 > 1 > 2_S_6_4_1_3 > 9_S_16_7_11_10 > 2_S_6_4_1_3 > 9_S_16_7_11_10 > ZINC02560897-659 $$$$ ZINC02560971 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -1.2918 1.7063 2.1508 C 0 0 0 0 0 0 -0.9463 1.3531 1.0342 C 0 0 0 0 0 0 -0.5046 0.9189 -0.3025 C 0 0 0 0 0 0 0.8659 0.2054 -0.3101 C 0 0 1 0 0 0 0.8885 -0.6238 0.4001 H 0 0 0 0 0 0 1.1921 -0.3270 -1.7106 C 0 0 0 0 0 0 0.9248 0.3946 -2.6935 O 0 0 0 0 0 0 1.9449 1.1623 -0.1004 N 0 0 0 0 0 0 2.9493 0.9852 0.7639 C 0 0 0 0 0 0 2.8195 0.3499 1.8106 O 0 0 0 0 0 0 4.3286 1.5507 0.3417 C 0 0 1 0 0 0 4.2254 2.6152 0.1245 H 0 0 0 0 0 0 5.4231 1.3261 1.4003 C 0 0 0 0 0 0 5.9685 -0.0631 1.0913 C 0 0 0 0 0 0 5.8249 -0.1938 -0.4280 C 0 0 0 0 0 0 4.8157 0.7950 -0.8246 N 0 0 0 0 0 0 4.3680 1.0122 -2.0818 C 0 0 0 0 0 0 3.6987 2.0089 -2.3631 O 0 0 0 0 0 0 4.6365 -0.0036 -3.1897 C 0 0 2 0 0 0 4.9645 -0.9582 -2.7837 H 0 0 0 0 0 0 5.7241 0.5120 -4.1594 C 0 0 0 0 0 0 5.9591 -0.4183 -5.3413 C 0 0 0 0 0 0 4.9497 -0.9944 -5.8086 O 0 0 0 0 0 0 2.7613 -0.8284 -3.2158 H 0 0 0 0 0 0 2.8436 0.5570 -4.0227 H 0 0 0 0 0 0 -1.5717 2.0087 3.1338 H 0 0 0 0 0 0 -0.4959 1.7897 -0.9595 H 0 0 0 0 0 0 -1.2700 0.2456 -0.6896 H 0 0 0 0 0 0 2.1611 1.6649 -0.9547 H 0 0 0 0 0 0 6.2117 2.0667 1.2650 H 0 0 0 0 0 0 5.0660 1.4205 2.4271 H 0 0 0 0 0 0 5.3465 -0.8134 1.5836 H 0 0 0 0 0 0 6.9931 -0.2062 1.4357 H 0 0 0 0 0 0 5.5265 -1.2116 -0.6832 H 0 0 0 0 0 0 6.7690 0.0263 -0.9291 H 0 0 0 0 0 0 5.4541 1.4891 -4.5608 H 0 0 0 0 0 0 6.6678 0.6431 -3.6291 H 0 0 0 0 0 0 1.9999 -1.2754 -1.8216 O 0 5 0 0 0 0 7.1329 -0.5509 -5.7308 O 0 5 0 0 0 0 3.3622 -0.2933 -3.8636 N 0 3 0 0 0 0 3.5919 -0.7856 -4.7304 H 0 0 0 0 0 0 1 2 3 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 40 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 25 40 1 0 0 0 40 41 1 0 0 0 M CHG 3 38 -1 39 -1 40 1 M END > ZINC02560971 > 4_S_8_6_3_5 > 11_R_16_9_13_12 > 19_S_40_17_21_20 > -200.367 > 0.000222616 > 1 > 4_S_8_6_3_5 > 11_R_16_9_13_12 > 19_S_40_17_21_20 > 4_S_8_6_3_5 > 11_R_16_9_13_12 > 19_S_40_17_21_20 > ZINC02560971-660 $$$$ ZINC02561105 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -1.1913 -4.2390 2.9595 C 0 0 0 0 0 0 -0.8490 -3.7224 1.5540 C 0 0 1 0 0 0 0.1130 -4.1263 1.2357 H 0 0 0 0 0 0 -1.8759 -4.0965 0.4803 C 0 0 0 0 0 0 -2.5338 -3.1450 -0.0137 O 0 0 0 0 0 0 -0.8078 -2.2771 1.5179 N 0 0 0 0 0 0 0.1819 -1.4571 1.8328 C 0 0 0 0 0 0 1.2180 -1.8392 2.4014 O 0 0 0 0 0 0 -0.0207 0.0395 1.4920 C 0 0 2 0 0 0 -0.9931 0.3703 1.8640 H 0 0 0 0 0 0 0.0543 0.2315 -0.0388 C 0 0 0 0 0 0 -0.0567 1.6783 -0.4898 C 0 0 0 0 0 0 -1.3005 2.3409 -0.4287 C 0 0 0 0 0 0 -1.4076 3.6865 -0.8303 C 0 0 0 0 0 0 -0.2695 4.3746 -1.2952 C 0 0 0 0 0 0 0.9715 3.7147 -1.3637 C 0 0 0 0 0 0 1.0790 2.3683 -0.9654 C 0 0 0 0 0 0 -0.3589 5.6780 -1.6829 O 0 0 0 0 0 0 1.0605 0.7986 2.1280 N 0 0 0 0 0 0 1.1169 0.9504 3.4539 C 0 0 0 0 0 0 0.1347 0.9762 4.1898 O 0 0 0 0 0 0 2.4737 0.6829 4.0854 C 0 0 1 0 0 0 3.2682 0.6025 3.3411 H 0 0 0 0 0 0 2.8559 1.6710 5.1968 C 0 0 0 0 0 0 3.6554 0.8045 6.1685 C 0 0 0 0 0 0 3.0023 -0.5793 6.0613 C 0 0 0 0 0 0 -2.1607 -3.8628 3.2875 H 0 0 0 0 0 0 -1.2510 -5.3282 2.9527 H 0 0 0 0 0 0 -0.4386 -3.9471 3.6895 H 0 0 0 0 0 0 -1.6057 -1.9959 0.9364 H 0 0 0 0 0 0 -0.7549 -0.3265 -0.5164 H 0 0 0 0 0 0 0.9734 -0.2030 -0.4357 H 0 0 0 0 0 0 -2.1791 1.8185 -0.0765 H 0 0 0 0 0 0 -2.3683 4.1773 -0.7773 H 0 0 0 0 0 0 1.8397 4.2424 -1.7307 H 0 0 0 0 0 0 2.0353 1.8721 -1.0353 H 0 0 0 0 0 0 -1.2439 6.0086 -1.6887 H 0 0 0 0 0 0 1.9150 0.8108 1.5950 H 0 0 0 0 0 0 3.4293 2.5201 4.8216 H 0 0 0 0 0 0 1.9728 2.0709 5.7007 H 0 0 0 0 0 0 3.6532 1.1962 7.1872 H 0 0 0 0 0 0 4.6953 0.7497 5.8408 H 0 0 0 0 0 0 2.2704 -0.7261 6.8577 H 0 0 0 0 0 0 3.7393 -1.3807 6.1349 H 0 0 0 0 0 0 -1.9691 -5.3003 0.1792 O 0 5 0 0 0 0 2.3020 -0.6127 4.7627 N 0 3 0 0 0 0 2.5189 -1.3849 4.1415 H 0 0 0 0 0 0 1.2979 -0.6469 4.9197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 46 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 46 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 M CHG 2 45 -1 46 1 M END > ZINC02561105 > 2_S_6_4_1_3 > 9_S_19_7_11_10 > 22_R_46_20_24_23 > -97.1378 > 0.000100222 > 1 > 2_S_6_4_1_3 > 9_S_19_7_11_10 > 22_R_46_20_24_23 > 2_S_6_4_1_3 > 9_S_19_7_11_10 > 22_R_46_20_24_23 > ZINC02561105-661 $$$$ ZINC02561188 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -1.7123 9.7346 2.4821 C 0 0 0 0 0 0 -3.0257 9.2688 2.2780 C 0 0 0 0 0 0 -3.3204 7.8997 2.4326 C 0 0 0 0 0 0 -2.3009 6.9918 2.7880 C 0 0 0 0 0 0 -0.9875 7.4628 2.9971 C 0 0 0 0 0 0 -0.6932 8.8319 2.8426 C 0 0 0 0 0 0 -2.6191 5.5210 2.9694 C 0 0 0 0 0 0 -1.7533 4.6989 2.2026 O 0 0 0 0 0 0 -1.9291 3.3820 2.2195 C 0 0 0 0 0 0 -2.7957 2.7807 2.8515 O 0 0 0 0 0 0 -0.9652 2.8016 1.4252 N 0 0 0 0 0 0 -0.8016 1.3662 1.2058 C 0 0 1 0 0 0 -1.7792 0.8931 1.0926 H 0 0 0 0 0 0 0.0359 1.1476 -0.0763 C 0 0 0 0 0 0 -0.6640 1.6196 -1.3634 C 0 0 0 0 0 0 0.1591 1.2942 -2.6195 C 0 0 0 0 0 0 -0.5389 1.7341 -3.9156 C 0 0 0 0 0 0 -0.2171 1.6910 -5.9416 H 0 0 0 0 0 0 1.1627 1.8537 -5.0588 H 0 0 0 0 0 0 -0.0982 0.7319 2.4223 C 0 0 0 0 0 0 0.9972 0.1929 2.3224 O 0 0 0 0 0 0 -0.7121 0.8196 3.5936 N 0 0 0 0 0 0 -1.4880 10.7858 2.3681 H 0 0 0 0 0 0 -3.8082 9.9637 2.0080 H 0 0 0 0 0 0 -4.3320 7.5518 2.2803 H 0 0 0 0 0 0 -0.2042 6.7742 3.2795 H 0 0 0 0 0 0 0.3128 9.1913 3.0059 H 0 0 0 0 0 0 -3.6550 5.3334 2.6822 H 0 0 0 0 0 0 -2.5257 5.2689 4.0268 H 0 0 0 0 0 0 -0.2684 3.4334 1.0671 H 0 0 0 0 0 0 0.2512 0.0812 -0.1724 H 0 0 0 0 0 0 1.0066 1.6371 0.0256 H 0 0 0 0 0 0 -1.6438 1.1432 -1.4291 H 0 0 0 0 0 0 -0.8485 2.6936 -1.3084 H 0 0 0 0 0 0 1.1346 1.7771 -2.5350 H 0 0 0 0 0 0 0.3482 0.2191 -2.6448 H 0 0 0 0 0 0 -1.5164 1.2547 -3.9967 H 0 0 0 0 0 0 -0.7154 2.8114 -3.9003 H 0 0 0 0 0 0 -1.6049 1.2985 3.6492 H 0 0 0 0 0 0 -0.2711 0.4227 4.4074 H 0 0 0 0 0 0 0.2649 1.3920 -5.1049 N 0 3 0 0 0 0 0.4080 0.3924 -5.1470 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 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 30 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 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 41 1 0 0 0 18 41 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC02561188 > 12_S_11_20_14_13 > -47.41 > 0.000122659 > 1 > 12_S_11_20_14_13 > 12_S_11_20_14_13 > ZINC02561188-662 $$$$ ZINC02562300 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.0164 5.1371 -2.3641 C 0 0 0 0 0 0 -0.2428 4.8276 -1.0912 C 0 0 0 0 0 0 -0.2753 5.6124 -0.1483 O 0 0 0 0 0 0 0.4352 3.6756 -1.0711 N 0 0 0 0 0 0 1.1792 3.1595 0.0746 C 0 0 1 0 0 0 0.6729 3.4323 1.0034 H 0 0 0 0 0 0 1.2866 1.6329 -0.0569 C 0 0 1 0 0 0 1.8239 1.3727 -0.9714 H 0 0 0 0 0 0 2.0284 1.0601 1.1543 C 0 0 2 0 0 0 1.4683 1.2668 2.0691 H 0 0 0 0 0 0 3.4270 1.7203 1.2296 C 0 0 1 0 0 0 4.0248 1.4346 0.3613 H 0 0 0 0 0 0 3.2633 3.1359 1.2550 O 0 0 0 0 0 0 2.6357 3.6901 0.1322 C 0 0 2 0 0 0 3.1835 3.4251 -0.7756 H 0 0 0 0 0 0 2.5995 5.0712 0.2383 O 0 0 0 0 0 0 3.7743 5.7355 0.1342 C 0 0 0 0 0 0 5.0756 5.3058 0.0580 C 0 0 0 0 0 0 5.8838 6.4306 -0.0352 N 0 0 0 0 0 0 6.8898 6.3921 -0.0962 H 0 0 0 0 0 0 5.1260 7.5900 -0.0205 C 0 0 0 0 0 0 3.7694 7.1663 0.0884 C 0 0 0 0 0 0 2.7716 8.1657 0.1231 C 0 0 0 0 0 0 3.1105 9.5335 0.0533 C 0 0 0 0 0 0 4.4596 9.9265 -0.0529 C 0 0 0 0 0 0 5.4746 8.9508 -0.0905 C 0 0 0 0 0 0 4.1858 1.3892 2.5211 C 0 0 0 0 0 0 5.4557 2.0005 2.4494 O 0 0 0 0 0 0 2.1017 -0.3431 0.9488 O 0 0 0 0 0 0 0.0184 1.0131 -0.1050 O 0 0 0 0 0 0 -1.7595 4.3638 -2.5579 H 0 0 0 0 0 0 -1.5353 6.0913 -2.2681 H 0 0 0 0 0 0 -0.3403 5.2022 -3.2163 H 0 0 0 0 0 0 0.3068 3.0388 -1.8402 H 0 0 0 0 0 0 5.4894 4.3072 0.0703 H 0 0 0 0 0 0 1.7385 7.8555 0.2052 H 0 0 0 0 0 0 2.3298 10.2809 0.0830 H 0 0 0 0 0 0 4.7128 10.9763 -0.1050 H 0 0 0 0 0 0 6.5083 9.2493 -0.1715 H 0 0 0 0 0 0 3.6478 1.7481 3.4001 H 0 0 0 0 0 0 4.3192 0.3125 2.6304 H 0 0 0 0 0 0 5.3020 2.9339 2.3706 H 0 0 0 0 0 0 2.4789 -0.7498 1.7160 H 0 0 0 0 0 0 0.1911 0.0977 0.0878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 M END > ZINC02562300 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > 6.84345 > 7.70422e-05 > 1 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_30_9_5_8 > 9_R_29_11_7_10 > 11_S_13_9_27_12 > 14_R_16_13_5_15 > ZINC02562300-663 $$$$ ZINC02564623 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.8392 3.3031 0.7032 C 0 0 0 0 0 0 0.7664 3.0217 1.5710 C 0 0 0 0 0 0 0.3290 1.6952 1.7354 C 0 0 0 0 0 0 0.9770 0.6667 1.0296 C 0 0 0 0 0 0 2.0730 0.9144 0.1471 C 0 0 0 0 0 0 2.4803 2.2621 0.0007 C 0 0 0 0 0 0 2.5163 -0.3642 -0.4064 C 0 0 0 0 0 0 1.6912 -1.3008 0.1154 C 0 0 0 0 0 0 0.7939 -0.6980 0.9702 N 0 0 0 0 0 0 0.0846 -1.2110 1.4785 H 0 0 0 0 0 0 3.6576 -0.6550 -1.3377 C 0 0 0 0 0 0 5.0664 -0.8000 -0.6998 C 0 0 1 0 0 0 5.5602 -1.6587 -1.1571 H 0 0 0 0 0 0 5.9748 0.4331 -0.8995 C 0 0 0 0 0 0 5.5337 1.5407 -1.1923 O 0 0 0 0 0 0 7.4873 0.2793 -0.6988 C 0 0 0 0 0 0 8.0498 1.1511 0.4486 C 0 0 0 0 0 0 7.6334 0.5618 1.7887 C 0 0 0 0 0 0 6.5259 0.8409 2.2476 O 0 0 0 0 0 0 8.4202 -0.3995 2.2847 N 0 0 0 0 0 0 7.9384 -1.4497 3.1857 C 0 0 0 0 0 0 7.0033 -2.3779 2.4042 C 0 0 0 0 0 0 7.1860 -2.4670 1.1662 O 0 0 0 0 0 0 5.1010 -0.2174 1.3027 H 0 0 0 0 0 0 4.1977 -1.5837 1.0526 H 0 0 0 0 0 0 2.1741 4.3225 0.5742 H 0 0 0 0 0 0 0.2794 3.8229 2.1078 H 0 0 0 0 0 0 -0.4948 1.4741 2.3977 H 0 0 0 0 0 0 3.2952 2.5063 -0.6632 H 0 0 0 0 0 0 1.7487 -2.3603 -0.0963 H 0 0 0 0 0 0 3.4209 -1.5959 -1.8362 H 0 0 0 0 0 0 3.6486 0.0864 -2.1386 H 0 0 0 0 0 0 7.7344 -0.7704 -0.5394 H 0 0 0 0 0 0 7.9703 0.5651 -1.6326 H 0 0 0 0 0 0 9.1373 1.1997 0.3902 H 0 0 0 0 0 0 7.6887 2.1785 0.3770 H 0 0 0 0 0 0 9.2339 -0.6539 1.7496 H 0 0 0 0 0 0 8.7779 -2.0305 3.5660 H 0 0 0 0 0 0 7.4168 -1.0203 4.0428 H 0 0 0 0 0 0 5.8872 -2.6236 2.8930 O 0 5 0 0 0 0 4.9983 -1.0591 0.7460 N 0 3 0 0 0 0 5.8113 -1.6487 1.0090 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 41 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 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 25 41 1 0 0 0 41 42 1 0 0 0 M CHG 2 40 -1 41 1 M END > ZINC02564623 > 12_S_41_14_11_13 > -178.035 > 0.000132433 > 1 > 12_S_41_14_11_13 > 12_S_41_14_11_13 > ZINC02564623-664 $$$$ ZINC02565356 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.4311 1.4331 2.9751 C 0 0 0 0 0 0 -1.7230 0.9667 1.8499 C 0 0 0 0 0 0 -0.7435 1.7848 1.2554 C 0 0 0 0 0 0 -0.4463 3.0512 1.7933 C 0 0 0 0 0 0 -1.1569 3.5151 2.9177 C 0 0 0 0 0 0 -2.1566 2.7096 3.5089 C 0 0 0 0 0 0 -2.8594 3.1311 4.5723 N 0 0 0 0 0 0 -2.7674 4.4171 5.2443 C 0 0 0 0 0 0 -3.8087 4.5278 6.3604 C 0 0 0 0 0 0 -3.7423 5.8831 7.0856 C 0 0 0 0 0 0 -4.7916 6.0160 8.1900 C 0 0 0 0 0 0 -5.5548 5.0491 8.4070 O 0 0 0 0 0 0 0.1385 1.2050 -0.1938 S 0 0 0 0 0 0 0.0829 -0.2641 -0.2188 O 0 0 0 0 0 0 1.4289 1.9057 -0.2685 O 0 0 0 0 0 0 -0.8211 1.7699 -1.5176 N 0 0 0 0 0 0 -2.0969 1.0967 -1.8202 C 0 0 0 0 0 0 -3.2954 1.9184 -1.3100 C 0 0 0 0 0 0 -3.2232 3.2457 -1.8135 O 0 0 0 0 0 0 -2.0599 3.9219 -1.3545 C 0 0 0 0 0 0 -0.7967 3.2026 -1.8641 C 0 0 0 0 0 0 -3.1872 0.8053 3.4239 H 0 0 0 0 0 0 -1.9292 -0.0096 1.4375 H 0 0 0 0 0 0 0.3194 3.6618 1.3387 H 0 0 0 0 0 0 -0.9269 4.4910 3.3194 H 0 0 0 0 0 0 -3.5576 2.5144 4.9661 H 0 0 0 0 0 0 -1.7662 4.5396 5.6599 H 0 0 0 0 0 0 -2.9200 5.2187 4.5201 H 0 0 0 0 0 0 -4.8114 4.3952 5.9507 H 0 0 0 0 0 0 -3.6646 3.7290 7.0896 H 0 0 0 0 0 0 -2.7616 6.0262 7.5374 H 0 0 0 0 0 0 -3.8958 6.6997 6.3812 H 0 0 0 0 0 0 -2.1746 0.9775 -2.9010 H 0 0 0 0 0 0 -2.1107 0.0913 -1.3983 H 0 0 0 0 0 0 -3.3346 1.9337 -0.2206 H 0 0 0 0 0 0 -4.2275 1.4649 -1.6481 H 0 0 0 0 0 0 -2.0712 3.9870 -0.2664 H 0 0 0 0 0 0 -2.0794 4.9464 -1.7267 H 0 0 0 0 0 0 0.1028 3.6778 -1.4712 H 0 0 0 0 0 0 -0.7427 3.2927 -2.9492 H 0 0 0 0 0 0 -4.8055 7.1038 8.8026 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 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 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC02565356 > -32.1938 > 6.23779e-05 > 1 > ZINC02565356-665 $$$$ ZINC02565407 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0955 1.0462 0.0061 C 0 0 0 0 0 0 1.3027 1.7694 -0.0038 C 0 0 0 0 0 0 1.2781 3.1769 0.0024 C 0 0 0 0 0 0 0.0450 3.8644 0.0185 C 0 0 0 0 0 0 -1.1752 3.1417 0.0286 C 0 0 0 0 0 0 -1.1380 1.7269 0.0222 C 0 0 0 0 0 0 -2.4546 3.9000 0.0455 C 0 0 0 0 0 0 -2.4311 5.1974 0.0507 N 0 0 0 0 0 0 -1.2367 5.8901 0.0408 N 0 0 0 0 0 0 -1.3127 6.8958 0.0459 H 0 0 0 0 0 0 0.0031 5.3659 0.0253 C 0 0 0 0 0 0 1.0170 6.0578 0.0174 O 0 0 0 0 0 0 -3.7778 3.1641 0.0566 C 0 0 0 0 0 0 -5.0183 4.0887 0.0737 C 0 0 0 0 0 0 -6.3379 3.3191 0.0846 C 0 0 0 0 0 0 -6.3658 2.0920 0.0798 O 0 0 0 0 0 0 -7.4645 4.0415 0.0995 N 0 0 0 0 0 0 -8.7795 3.4137 0.1110 C 0 0 0 0 0 0 -9.9159 4.4456 0.1262 C 0 0 0 0 0 0 -11.9700 4.4805 0.1474 H 0 0 0 0 0 0 -11.3402 3.2086 -0.6864 H 0 0 0 0 0 0 0.1170 -0.0343 0.0013 H 0 0 0 0 0 0 2.2487 1.2464 -0.0161 H 0 0 0 0 0 0 2.2066 3.7317 -0.0052 H 0 0 0 0 0 0 -2.0467 1.1439 0.0295 H 0 0 0 0 0 0 -3.8293 2.5164 -0.8200 H 0 0 0 0 0 0 -3.8106 2.5091 0.9285 H 0 0 0 0 0 0 -4.9886 4.7315 0.9548 H 0 0 0 0 0 0 -5.0074 4.7389 -0.8023 H 0 0 0 0 0 0 -7.3701 5.0473 0.1027 H 0 0 0 0 0 0 -8.8607 2.7682 -0.7671 H 0 0 0 0 0 0 -8.8425 2.7623 0.9863 H 0 0 0 0 0 0 -9.8320 5.0870 1.0057 H 0 0 0 0 0 0 -9.8500 5.0929 -0.7506 H 0 0 0 0 0 0 -11.2361 3.7855 0.1375 N 0 3 0 0 0 0 -11.3233 3.2031 0.9594 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 35 1 0 0 0 21 35 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC02565407 > 9.07279 > 6.58302e-05 > 1 > ZINC02565407-666 $$$$ ZINC02565407 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.2270 1.1800 0.1165 C 0 0 0 0 0 0 0.9559 1.9138 -0.0932 C 0 0 0 0 0 0 0.9230 3.3224 -0.1041 C 0 0 0 0 0 0 -0.3030 4.0018 0.1015 C 0 0 0 0 0 0 -1.4963 3.2645 0.3144 C 0 0 0 0 0 0 -1.4518 1.8481 0.3161 C 0 0 0 0 0 0 -2.6848 4.0153 0.5055 C 0 0 0 0 0 0 -2.7026 5.3671 0.4655 N 0 0 0 0 0 0 -1.5765 6.0553 0.2644 N 0 0 0 0 0 0 1.4975 5.6953 0.0965 H 0 0 0 0 0 0 -0.3993 5.4153 0.0937 C 0 0 0 0 0 0 0.7124 6.1838 -0.0757 O 0 0 0 0 0 0 -4.0539 3.3994 0.7314 C 0 0 0 0 0 0 -4.8640 3.3336 -0.5747 C 0 0 0 0 0 0 -6.3402 3.0598 -0.3121 C 0 0 0 0 0 0 -6.6909 2.2065 0.4990 O 0 0 0 0 0 0 -7.2359 3.8038 -0.9736 N 0 0 0 0 0 0 -8.6772 3.6471 -0.8260 C 0 0 0 0 0 0 -9.1622 4.1128 0.5650 C 0 0 0 0 0 0 -10.8762 4.1835 1.6756 H 0 0 0 0 0 0 -11.1417 4.3615 0.0587 H 0 0 0 0 0 0 -0.1916 0.0988 0.1189 H 0 0 0 0 0 0 1.8895 1.3909 -0.2531 H 0 0 0 0 0 0 1.8403 3.8571 -0.2904 H 0 0 0 0 0 0 -2.3388 1.2537 0.4640 H 0 0 0 0 0 0 -3.9802 2.4181 1.1967 H 0 0 0 0 0 0 -4.5778 4.0183 1.4621 H 0 0 0 0 0 0 -4.7690 4.2822 -1.1056 H 0 0 0 0 0 0 -4.4582 2.5649 -1.2331 H 0 0 0 0 0 0 -6.8820 4.4808 -1.6379 H 0 0 0 0 0 0 -9.1635 4.2191 -1.6177 H 0 0 0 0 0 0 -8.9305 2.5978 -0.9958 H 0 0 0 0 0 0 -8.6313 3.5938 1.3647 H 0 0 0 0 0 0 -8.9576 5.1769 0.6964 H 0 0 0 0 0 0 -10.6029 3.8672 0.7553 N 0 3 0 0 0 0 -10.7837 2.8750 0.6860 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 35 1 0 0 0 21 35 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC02565407 > -1.94093 > 0.000123599 > 1 > ZINC02565407-667 $$$$ ZINC02569283 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.3779 3.6192 -0.7934 C 0 0 0 0 0 0 2.0558 4.3928 -0.9057 C 0 0 0 0 0 0 0.9253 3.5943 -0.4178 N 0 0 0 0 0 0 0.2659 2.7606 -1.4181 C 0 0 0 0 0 0 -0.2520 1.4630 -0.7877 C 0 0 0 0 0 0 -1.0525 1.7120 0.4374 N 0 0 0 0 0 0 -0.7102 2.7317 1.2810 C 0 0 0 0 0 0 -1.2566 2.9867 2.3613 O 0 0 0 0 0 0 0.5187 3.6284 0.8741 C 0 0 0 0 0 0 1.0740 4.3338 1.7231 O 0 0 0 0 0 0 -2.1890 0.9883 0.6141 C 0 0 0 0 0 0 -3.2413 1.4276 1.0811 O 0 0 0 0 0 0 -2.0603 -0.2881 0.2508 N 0 0 0 0 0 0 -3.1164 -1.1844 -0.1748 C 0 0 2 0 0 0 -4.0665 -0.6634 -0.3040 H 0 0 0 0 0 0 -3.2531 -2.3748 0.7376 C 0 0 0 0 0 0 -2.3505 -2.6692 1.7928 C 0 0 0 0 0 0 -2.5321 -3.7861 2.6320 C 0 0 0 0 0 0 -3.6264 -4.6442 2.4349 C 0 0 0 0 0 0 -4.5372 -4.3779 1.3975 C 0 0 0 0 0 0 -4.3472 -3.2560 0.5691 C 0 0 0 0 0 0 -3.7991 -5.7291 3.2438 O 0 0 0 0 0 0 -2.6218 -1.7007 -1.5412 C 0 0 0 0 0 0 -1.3867 -1.6029 -1.7668 O 0 0 0 0 0 0 3.3476 2.6912 -1.3654 H 0 0 0 0 0 0 4.2093 4.2148 -1.1706 H 0 0 0 0 0 0 3.5980 3.3658 0.2445 H 0 0 0 0 0 0 1.8822 4.6788 -1.9439 H 0 0 0 0 0 0 2.1295 5.3324 -0.3544 H 0 0 0 0 0 0 -0.5617 3.3220 -1.8555 H 0 0 0 0 0 0 0.9452 2.5168 -2.2367 H 0 0 0 0 0 0 -0.8236 0.9461 -1.5630 H 0 0 0 0 0 0 0.5796 0.8025 -0.5350 H 0 0 0 0 0 0 -1.2330 -0.5735 -0.2716 H 0 0 0 0 0 0 -1.4958 -2.0345 1.9672 H 0 0 0 0 0 0 -1.8254 -3.9834 3.4236 H 0 0 0 0 0 0 -5.3830 -5.0230 1.2175 H 0 0 0 0 0 0 -5.0432 -3.0670 -0.2368 H 0 0 0 0 0 0 -4.5321 -6.2565 2.9716 H 0 0 0 0 0 0 -3.4785 -2.0870 -2.3627 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC02569283 > 14_R_13_23_16_15 > 13.1673 > 7.49241e-05 > 1 > 14_R_13_23_16_15 > 14_R_13_23_16_15 > ZINC02569283-668 $$$$ ZINC02572641 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.2684 4.4161 -1.9271 C 0 0 0 0 0 0 -2.0356 3.6712 -1.4071 C 0 0 2 0 0 0 -2.2327 2.6142 -1.5765 H 0 0 0 0 0 0 -1.8051 3.9735 0.1027 C 0 0 0 0 0 0 -1.3752 2.7870 0.8197 N 0 0 0 0 0 0 -2.1106 1.6737 1.0097 C 0 0 0 0 0 0 -1.4245 0.6038 1.4025 N 0 0 0 0 0 0 -0.1305 1.1086 1.4585 C 0 0 0 0 0 0 -0.1152 2.4638 1.3044 C 0 0 0 0 0 0 1.0255 3.2466 1.1639 N 0 0 0 0 0 0 2.2721 2.4786 1.0889 C 0 0 0 0 0 0 0.9445 0.4576 0.7104 C 0 0 0 0 0 0 0.6883 -0.6154 -0.0397 N 0 0 0 0 0 0 -0.9886 4.1186 -2.2635 O 0 0 0 0 0 0 0.3192 3.5335 -2.1706 C 0 0 0 0 0 0 0.5158 1.7180 -2.4545 P 0 0 0 0 0 0 -0.4605 0.9570 -1.5794 O 0 0 0 0 0 0 -3.1475 5.4945 -1.8279 H 0 0 0 0 0 0 -3.4233 4.1946 -2.9836 H 0 0 0 0 0 0 -4.1686 4.1170 -1.3914 H 0 0 0 0 0 0 -2.7297 4.3093 0.5715 H 0 0 0 0 0 0 -1.0809 4.7765 0.2318 H 0 0 0 0 0 0 -3.1537 1.6134 0.7363 H 0 0 0 0 0 0 0.8998 3.9002 0.3963 H 0 0 0 0 0 0 2.7138 2.4075 2.0827 H 0 0 0 0 0 0 2.9795 3.0132 0.4534 H 0 0 0 0 0 0 -0.0606 -0.1459 -0.6510 H 0 0 0 0 0 0 1.4070 -0.8580 -0.6972 H 0 0 0 0 0 0 0.9202 4.0153 -2.9396 H 0 0 0 0 0 0 0.7783 3.8359 -1.2450 H 0 0 0 0 0 0 2.1000 1.1241 0.5375 N 0 3 0 0 0 0 2.2347 1.1795 -0.5159 H 0 0 0 0 0 0 0.3786 1.3888 -3.9073 O 0 5 0 0 0 0 1.9005 1.3978 -1.9099 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 31 2 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 31 32 1 0 0 0 M CHG 3 31 1 33 -1 34 -1 M END > ZINC02572641 > 2_R_14_4_1_3 > -148.276 > 0.000109293 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC02572641-669 $$$$ ZINC02572690 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.0073 -2.0660 -3.9764 C 0 0 0 0 0 0 -4.1386 -3.4189 -3.2934 C 0 0 0 0 0 0 -3.3394 -4.3158 -3.5540 O 0 0 0 0 0 0 -5.1410 -3.5446 -2.4241 N 0 0 0 0 0 0 -5.5867 -4.7355 -1.7203 C 0 0 1 0 0 0 -5.3671 -5.6224 -2.3165 H 0 0 0 0 0 0 -4.9378 -4.8653 -0.3266 C 0 0 0 0 0 0 -3.4573 -5.0976 -0.2699 C 0 0 0 0 0 0 -2.8504 -6.3044 -0.2115 C 0 0 0 0 0 0 -1.4803 -6.1335 -0.1508 N 0 0 0 0 0 0 -0.8401 -6.9115 -0.1503 H 0 0 0 0 0 0 -1.1337 -4.7988 -0.1684 C 0 0 0 0 0 0 -2.3817 -4.1111 -0.2373 C 0 0 0 0 0 0 -2.3356 -2.6990 -0.2703 C 0 0 0 0 0 0 -1.1145 -1.9933 -0.2472 C 0 0 0 0 0 0 0.1029 -2.7117 -0.1654 C 0 0 0 0 0 0 0.0951 -4.1184 -0.1320 C 0 0 0 0 0 0 -1.1675 -0.6178 -0.2675 O 0 0 0 0 0 0 -0.4133 0.1186 -1.1120 C 0 0 0 0 0 0 0.4224 -0.2932 -1.9165 O 0 0 0 0 0 0 -0.6973 1.6062 -0.9761 C 0 0 0 0 0 0 -7.1111 -4.5987 -1.6337 C 0 0 0 0 0 0 -7.5810 -3.4420 -1.7810 O 0 0 0 0 0 0 -3.2358 -2.1019 -4.7453 H 0 0 0 0 0 0 -4.9504 -1.7846 -4.4445 H 0 0 0 0 0 0 -3.7332 -1.3046 -3.2468 H 0 0 0 0 0 0 -5.8936 -2.8590 -2.3680 H 0 0 0 0 0 0 -5.4176 -5.7006 0.1854 H 0 0 0 0 0 0 -5.1741 -3.9857 0.2722 H 0 0 0 0 0 0 -3.3838 -7.2444 -0.2228 H 0 0 0 0 0 0 -3.2686 -2.1587 -0.3315 H 0 0 0 0 0 0 1.0457 -2.1868 -0.1379 H 0 0 0 0 0 0 1.0232 -4.6661 -0.0820 H 0 0 0 0 0 0 -0.0790 2.1741 -1.6707 H 0 0 0 0 0 0 -1.7452 1.8077 -1.1967 H 0 0 0 0 0 0 -0.4818 1.9390 0.0386 H 0 0 0 0 0 0 -7.7722 -5.6307 -1.4001 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 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 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC02572690 > 5_S_4_22_7_6 > -47.9625 > 6.15207e-05 > 1 > 5_S_4_22_7_6 > 5_S_4_22_7_6 > ZINC02572690-670 $$$$ ZINC02574202 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -0.2133 -8.0471 -6.2895 C 0 0 0 0 0 0 -0.3869 -6.7699 -7.1197 C 0 0 0 0 0 0 -1.1330 -5.6861 -6.3479 C 0 0 0 0 0 0 -2.5158 -5.5559 -6.5693 C 0 0 0 0 0 0 -3.2328 -4.6057 -5.8344 C 0 0 0 0 0 0 -2.6610 -3.8108 -4.9154 N 0 0 0 0 0 0 -1.3338 -3.9330 -4.6541 C 0 0 0 0 0 0 -0.5110 -4.8420 -5.3859 C 0 0 0 0 0 0 0.9664 -4.9374 -5.1194 C 0 0 0 0 0 0 1.4092 -5.3770 -4.0665 O 0 0 0 0 0 0 1.7681 -4.5029 -6.0841 N 0 0 0 0 0 0 -0.7682 -3.0185 -3.6162 C 0 0 0 0 0 0 -1.2681 -1.8649 -3.1119 C 0 0 0 0 0 0 -0.4873 -1.2201 -2.0571 C 0 0 0 0 0 0 -0.5162 0.0854 -1.7326 C 0 0 0 0 0 0 0.2959 0.7099 -0.6103 C 0 0 2 0 0 0 0.9843 -0.0303 -0.2008 H 0 0 0 0 0 0 -0.6020 1.2655 0.5030 C 0 0 0 0 0 0 1.1701 1.7854 -1.1909 N 0 3 0 0 0 0 2.3133 1.8680 -0.7572 O 0 0 0 0 0 0 0.6942 2.5415 -2.0332 O 0 5 0 0 0 0 -2.4846 -1.3821 -3.5817 N 0 0 0 0 0 0 -3.2229 -0.4897 -2.7846 O 0 0 0 0 0 0 -1.1798 -8.4498 -5.9850 H 0 0 0 0 0 0 0.3055 -8.8173 -6.8598 H 0 0 0 0 0 0 0.3652 -7.8572 -5.3847 H 0 0 0 0 0 0 -0.9432 -7.0087 -8.0270 H 0 0 0 0 0 0 0.5806 -6.4111 -7.4669 H 0 0 0 0 0 0 -3.0328 -6.1826 -7.2812 H 0 0 0 0 0 0 -4.2949 -4.4813 -5.9854 H 0 0 0 0 0 0 1.3853 -4.1014 -6.9239 H 0 0 0 0 0 0 2.7622 -4.5432 -5.9218 H 0 0 0 0 0 0 0.1667 -3.3478 -3.1890 H 0 0 0 0 0 0 0.1659 -1.8513 -1.4708 H 0 0 0 0 0 0 -1.1418 0.7681 -2.2853 H 0 0 0 0 0 0 -1.2172 0.4788 0.9397 H 0 0 0 0 0 0 -0.0018 1.7051 1.2999 H 0 0 0 0 0 0 -1.2667 2.0407 0.1206 H 0 0 0 0 0 0 -3.0653 -2.0603 -4.0828 H 0 0 0 0 0 0 -3.2408 0.3292 -3.2593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02574202 > 16_S_19_15_18_17 > -17.9148 > 7.6759e-05 > 1 > 16_S_19_15_18_17 > 16_S_19_15_18_17 > ZINC02574202-671 $$$$ ZINC02575210 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -2.1364 2.7012 -3.1295 C 0 0 0 0 0 0 -0.9743 1.8023 -3.5261 C 0 0 0 0 0 0 -0.6615 1.5521 -4.8108 C 0 0 0 0 0 0 -0.1648 1.1840 -2.4457 C 0 0 0 0 0 0 0.7915 0.4338 -2.6469 O 0 0 0 0 0 0 -0.5904 1.5308 -1.2214 O 0 0 0 0 0 0 0.0622 0.9979 -0.0812 C 0 0 0 0 0 0 -0.6527 1.5015 1.1737 C 0 0 0 0 0 0 -1.9437 0.8822 1.2178 O 0 0 0 0 0 0 -2.7316 1.2609 2.3222 C 0 0 1 0 0 0 -2.7711 2.3595 2.3203 H 0 0 0 0 0 0 -4.1413 0.6671 2.1541 C 0 0 2 0 0 0 -4.8155 1.1495 2.8640 H 0 0 0 0 0 0 -4.1036 -0.8453 2.4042 C 0 0 1 0 0 0 -3.5098 -1.3224 1.6215 H 0 0 0 0 0 0 -3.4580 -1.1350 3.7593 C 0 0 2 0 0 0 -4.0593 -0.6784 4.5474 H 0 0 0 0 0 0 -2.0430 -0.5186 3.7875 C 0 0 1 0 0 0 -1.4324 -0.9479 2.9909 H 0 0 0 0 0 0 -2.1829 0.8969 3.5687 O 0 0 0 0 0 0 -1.3117 -0.7058 5.1254 C 0 0 0 0 0 0 -0.0090 -0.1203 5.0968 O 0 0 0 0 0 0 -3.4493 -2.5402 3.9672 O 0 0 0 0 0 0 -5.4231 -1.3817 2.3618 O 0 0 0 0 0 0 -4.5809 0.9263 0.8257 O 0 0 0 0 0 0 -1.7813 3.5504 -2.5447 H 0 0 0 0 0 0 -2.6530 3.0901 -4.0070 H 0 0 0 0 0 0 -2.8612 2.1488 -2.5303 H 0 0 0 0 0 0 -1.2297 1.9853 -5.6198 H 0 0 0 0 0 0 0.1675 0.9104 -5.0771 H 0 0 0 0 0 0 0.0603 -0.0928 -0.1101 H 0 0 0 0 0 0 1.1027 1.3256 -0.0749 H 0 0 0 0 0 0 -0.0854 1.2247 2.0638 H 0 0 0 0 0 0 -0.7507 2.5879 1.1581 H 0 0 0 0 0 0 -1.8894 -0.2597 5.9356 H 0 0 0 0 0 0 -1.2176 -1.7695 5.3496 H 0 0 0 0 0 0 0.4074 -0.2502 5.9598 H 0 0 0 0 0 0 -4.3417 -2.8386 3.7193 H 0 0 0 0 0 0 -5.8302 -1.0277 1.5534 H 0 0 0 0 0 0 -3.8113 0.7612 0.2545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02575210 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 7.58731 > 0.000141468 > 1 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02575210-672 $$$$ ZINC02576991 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -6.4814 3.4239 -0.7482 C 0 0 0 0 0 0 -5.2678 3.7816 -1.5930 C 0 0 0 0 0 0 -4.9801 3.1048 -2.5757 O 0 0 0 0 0 0 -4.5725 4.8565 -1.2158 N 0 0 0 0 0 0 -3.3761 5.3638 -1.8742 C 0 0 1 0 0 0 -3.2045 4.8736 -2.8351 H 0 0 0 0 0 0 -3.5530 6.8768 -2.0900 C 0 0 2 0 0 0 -4.3200 7.0413 -2.8491 H 0 0 0 0 0 0 -2.2504 7.5605 -2.5445 C 0 0 2 0 0 0 -2.0663 7.3058 -3.5901 H 0 0 0 0 0 0 -1.0444 7.1044 -1.6849 C 0 0 1 0 0 0 -1.1315 7.5118 -0.6749 H 0 0 0 0 0 0 -1.0220 5.6822 -1.6310 O 0 0 0 0 0 0 -2.1307 5.1218 -0.9941 C 0 0 2 0 0 0 -2.2630 5.5683 -0.0044 H 0 0 0 0 0 0 -1.9656 3.7494 -0.8581 O 0 0 0 0 0 0 -0.9751 3.3777 0.0839 C 0 0 0 0 0 0 -0.8710 1.8709 0.1538 C 0 0 0 0 0 0 0.2472 1.1710 -0.0931 C 0 0 0 0 0 0 0.3077 7.5024 -2.2935 C 0 0 0 0 0 0 1.3234 7.1807 -1.3693 O 0 0 0 0 0 0 -2.4674 8.9629 -2.4208 O 0 0 0 0 0 0 -3.9945 7.5237 -0.9056 O 0 0 0 0 0 0 -7.1978 4.2451 -0.7394 H 0 0 0 0 0 0 -6.9781 2.5418 -1.1532 H 0 0 0 0 0 0 -6.1811 3.2050 0.2763 H 0 0 0 0 0 0 -4.8995 5.4220 -0.4461 H 0 0 0 0 0 0 -1.2343 3.7535 1.0746 H 0 0 0 0 0 0 -0.0078 3.8029 -0.1893 H 0 0 0 0 0 0 -1.7780 1.3473 0.4199 H 0 0 0 0 0 0 0.2523 0.0927 -0.0282 H 0 0 0 0 0 0 1.1701 1.6617 -0.3659 H 0 0 0 0 0 0 0.4831 6.9862 -3.2388 H 0 0 0 0 0 0 0.3477 8.5740 -2.4906 H 0 0 0 0 0 0 1.2236 6.2611 -1.1591 H 0 0 0 0 0 0 -1.7250 9.4258 -2.7828 H 0 0 0 0 0 0 -3.7769 8.4398 -1.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC02576991 > 5_S_4_14_7_6 > 7_R_23_9_5_8 > 9_R_22_11_7_10 > 11_S_13_9_20_12 > 14_S_13_16_5_15 > -5.31205 > 9.80043e-05 > 1 > 5_S_4_14_7_6 > 7_R_23_9_5_8 > 9_R_22_11_7_10 > 11_S_13_9_20_12 > 14_S_13_16_5_15 > 5_S_4_14_7_6 > 7_R_23_9_5_8 > 9_R_22_11_7_10 > 11_S_13_9_20_12 > 14_S_13_16_5_15 > ZINC02576991-673 $$$$ ZINC02579073 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -9.3660 3.0154 6.3366 C 0 0 0 0 0 0 -8.7292 2.3206 5.1440 C 0 0 0 0 0 0 -9.4724 1.6936 4.2117 C 0 0 0 0 0 0 -8.8735 1.0098 3.0427 C 0 0 0 0 0 0 -9.5581 0.4499 2.1910 O 0 0 0 0 0 0 -7.5087 1.0406 2.9619 O 0 0 0 0 0 0 -6.7118 1.6729 3.8914 C 0 0 0 0 0 0 -7.2640 2.3350 5.0096 C 0 0 0 0 0 0 -6.4056 2.9678 5.9349 C 0 0 0 0 0 0 -5.0110 2.9446 5.7424 C 0 0 0 0 0 0 -4.4505 2.2947 4.6228 C 0 0 0 0 0 0 -5.3152 1.6491 3.7055 C 0 0 0 0 0 0 -3.0315 2.3084 4.5055 N 0 0 0 0 0 0 -2.2625 2.0309 3.4385 C 0 0 0 0 0 0 -2.6884 1.6831 2.3352 O 0 0 0 0 0 0 -0.7356 2.1532 3.6454 C 0 0 1 0 0 0 -0.5133 2.9728 4.3311 H 0 0 0 0 0 0 -0.1713 0.8279 4.1864 C 0 0 0 0 0 0 1.2059 0.6917 3.5582 C 0 0 0 0 0 0 1.1181 1.4585 2.2383 C 0 0 0 0 0 0 0.0019 2.3953 2.3896 N 0 0 0 0 0 0 -0.3040 3.3699 1.5040 C 0 0 0 0 0 0 -1.0711 4.2999 1.7560 O 0 0 0 0 0 0 0.2868 3.3385 0.0970 C 0 0 0 0 0 0 -9.1185 4.0774 6.3400 H 0 0 0 0 0 0 -10.4530 2.9282 6.3138 H 0 0 0 0 0 0 -9.0177 2.5721 7.2701 H 0 0 0 0 0 0 -10.5492 1.6695 4.2897 H 0 0 0 0 0 0 -6.8050 3.4766 6.7996 H 0 0 0 0 0 0 -4.3798 3.4388 6.4671 H 0 0 0 0 0 0 -4.9374 1.1159 2.8471 H 0 0 0 0 0 0 -2.5358 2.6102 5.3295 H 0 0 0 0 0 0 -0.7855 -0.0183 3.8685 H 0 0 0 0 0 0 -0.1334 0.8039 5.2764 H 0 0 0 0 0 0 1.5116 -0.3478 3.4275 H 0 0 0 0 0 0 1.9435 1.1672 4.2072 H 0 0 0 0 0 0 0.9008 0.7597 1.4286 H 0 0 0 0 0 0 2.0597 1.9632 2.0146 H 0 0 0 0 0 0 0.3857 2.3165 -0.2707 H 0 0 0 0 0 0 1.2768 3.7961 0.1141 H 0 0 0 0 0 0 -0.2071 4.2871 -1.6932 H 0 0 0 0 0 0 -1.4832 3.5875 -0.8788 H 0 0 0 0 0 0 -0.6146 4.0972 -0.7915 N 0 3 0 0 0 0 -0.8344 4.9521 -0.2919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 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 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 43 1 0 0 0 41 43 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC02579073 > 16_R_21_14_18_17 > -2.13313 > 5.7902e-05 > 1 > 16_R_21_14_18_17 > 16_R_21_14_18_17 > ZINC02579073-674 $$$$ ZINC02580803 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -1.6572 2.0185 -1.3827 C 0 0 0 0 0 0 -0.1435 2.2800 -1.4186 C 0 0 0 0 0 0 0.3752 3.2770 -0.3430 C 0 0 0 0 0 0 -0.6216 4.3904 0.0869 C 0 0 0 0 0 0 -2.1024 4.0142 0.0005 C 0 0 0 0 0 0 -2.3762 3.3702 -1.3637 C 0 0 0 0 0 0 -3.8636 3.3214 -1.7468 C 0 0 0 0 0 0 -4.4619 4.7039 -2.1076 C 0 0 0 0 0 0 -3.7755 5.4443 -3.2879 C 0 0 0 0 0 0 -2.6954 6.4561 -2.8714 C 0 0 0 0 0 0 -2.9685 7.3387 -2.0620 O 0 0 0 0 0 0 -1.4835 6.3259 -3.4240 N 0 0 0 0 0 0 -0.2991 7.1228 -3.1152 C 0 0 0 0 0 0 0.7976 6.1722 -2.6477 C 0 0 0 0 0 0 0.8150 5.0008 -3.0949 O 0 0 0 0 0 0 1.8619 4.7500 -0.3444 H 0 0 0 0 0 0 2.3839 3.2946 -0.9957 H 0 0 0 0 0 0 -1.9423 1.4461 -2.2666 H 0 0 0 0 0 0 -1.9343 1.4147 -0.5174 H 0 0 0 0 0 0 0.3960 1.3348 -1.3474 H 0 0 0 0 0 0 0.0816 2.6634 -2.4153 H 0 0 0 0 0 0 0.6207 2.7038 0.5519 H 0 0 0 0 0 0 -0.5096 5.2706 -0.5400 H 0 0 0 0 0 0 -0.3872 4.7379 1.0939 H 0 0 0 0 0 0 -2.6972 4.9190 0.1312 H 0 0 0 0 0 0 -2.3840 3.3417 0.8117 H 0 0 0 0 0 0 -1.8891 3.9657 -2.1330 H 0 0 0 0 0 0 -3.9909 2.6641 -2.6079 H 0 0 0 0 0 0 -4.4396 2.8690 -0.9385 H 0 0 0 0 0 0 -5.5094 4.5537 -2.3701 H 0 0 0 0 0 0 -4.4888 5.3451 -1.2257 H 0 0 0 0 0 0 -3.3833 4.7332 -4.0154 H 0 0 0 0 0 0 -4.5309 6.0243 -3.8187 H 0 0 0 0 0 0 -1.2620 5.4932 -3.9508 H 0 0 0 0 0 0 0.0376 7.6490 -4.0074 H 0 0 0 0 0 0 -0.4909 7.8691 -2.3425 H 0 0 0 0 0 0 1.5163 6.4739 -1.6731 O 0 5 0 0 0 0 1.6065 3.9089 -0.8467 N 0 3 0 0 0 0 1.3602 4.3364 -1.7647 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 16 38 1 0 0 0 17 38 1 0 0 0 38 39 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC02580803 > -131.496 > 0.000143547 > 1 > ZINC02580803-675 $$$$ ZINC02583224 3D Structure written by MMmdl. 35 34 0 0 1 0 999 V2000 4.0646 -0.6891 -2.3016 C 0 0 0 0 0 0 4.3735 0.4563 -1.3141 C 0 0 0 0 0 0 5.3672 1.4260 -1.9763 C 0 0 0 0 0 0 4.9921 -0.0698 -0.0013 C 0 0 0 0 0 0 3.2188 1.2654 -1.0661 O 0 0 0 0 0 0 2.0744 0.8187 -0.4998 C 0 0 0 0 0 0 1.8766 -0.3260 -0.0867 O 0 0 0 0 0 0 1.1878 1.8622 -0.4467 N 0 0 0 0 0 0 -0.2341 1.8298 -0.1552 C 0 0 1 0 0 0 -0.6379 0.8670 -0.4715 H 0 0 0 0 0 0 -0.5173 2.0382 1.3476 C 0 0 0 0 0 0 0.0886 0.9334 2.2311 C 0 0 0 0 0 0 -0.4454 1.0770 3.9684 S 0 0 0 0 0 0 0.2800 2.1770 4.6145 O 0 0 0 0 0 0 -1.9088 0.9966 4.0368 O 0 0 0 0 0 0 0.1305 -0.3650 4.6549 N 0 0 0 0 0 0 -0.8745 2.8864 -1.0636 C 0 0 0 0 0 0 -0.1064 3.7501 -1.5536 O 0 0 0 0 0 0 3.6018 -0.3080 -3.2126 H 0 0 0 0 0 0 4.9723 -1.2203 -2.5877 H 0 0 0 0 0 0 3.3840 -1.4254 -1.8740 H 0 0 0 0 0 0 5.5969 2.2657 -1.3192 H 0 0 0 0 0 0 6.3067 0.9319 -2.2241 H 0 0 0 0 0 0 4.9574 1.8403 -2.8985 H 0 0 0 0 0 0 4.3417 -0.7883 0.4973 H 0 0 0 0 0 0 5.9410 -0.5729 -0.1868 H 0 0 0 0 0 0 5.1794 0.7445 0.6992 H 0 0 0 0 0 0 1.4192 2.7138 -0.9540 H 0 0 0 0 0 0 -0.1514 3.0157 1.6652 H 0 0 0 0 0 0 -1.5989 2.0649 1.4924 H 0 0 0 0 0 0 -0.2188 -0.0348 1.8426 H 0 0 0 0 0 0 1.1734 0.9934 2.2044 H 0 0 0 0 0 0 0.9137 -0.7197 4.1140 H 0 0 0 0 0 0 -0.6410 -1.0267 4.6964 H 0 0 0 0 0 0 -2.1021 2.7983 -1.2632 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02583224 > 9_S_8_17_11_10 > -106.212 > 3.05197e-05 > 1 > 9_S_8_17_11_10 > 9_S_8_17_11_10 > ZINC02583224-676 $$$$ ZINC02583531 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.6586 4.2427 0.4414 C 0 0 0 0 0 0 -1.7167 3.2320 -0.0198 N 0 0 0 0 0 0 -1.0157 3.3644 -1.2872 C 0 0 0 0 0 0 -0.4752 1.9507 -1.5469 C 0 0 2 0 0 0 -1.2579 1.4194 -2.0951 H 0 0 0 0 0 0 -0.3842 1.2966 -0.1619 C 0 0 0 0 0 0 -1.3857 2.1139 0.6361 C 0 0 0 0 0 0 -1.7981 1.7699 1.7408 O 0 0 0 0 0 0 0.7929 1.9019 -2.3902 C 0 0 0 0 0 0 2.0373 2.3514 -1.8905 C 0 0 0 0 0 0 3.1721 2.3320 -2.7301 C 0 0 0 0 0 0 3.0284 1.8919 -4.0647 C 0 0 0 0 0 0 1.8132 1.4995 -4.5213 N 0 3 0 0 0 0 0.7228 1.4472 -3.7241 C 0 0 0 0 0 0 1.7149 1.0822 -5.8457 O 0 0 0 0 0 0 1.5898 2.2262 -6.6855 C 0 0 1 0 0 0 2.4408 2.8901 -6.5220 H 0 0 0 0 0 0 1.5726 1.8627 -8.1899 C 0 0 2 0 0 0 1.6834 2.7879 -8.7598 H 0 0 0 0 0 0 0.2659 1.1871 -8.6327 C 0 0 1 0 0 0 0.1821 0.1918 -8.1911 H 0 0 0 0 0 0 -0.9233 2.0497 -8.1959 C 0 0 2 0 0 0 -0.8987 3.0371 -8.6610 H 0 0 0 0 0 0 -0.7743 2.2094 -6.6681 C 0 0 1 0 0 0 -0.7082 1.2041 -6.2536 H 0 0 0 0 0 0 0.4184 2.9520 -6.3910 O 0 0 0 0 0 0 -1.9487 2.8113 -5.9067 C 0 0 0 0 0 0 -1.7187 3.0353 -4.6963 O 0 0 0 0 0 0 -2.1123 1.3990 -8.5989 O 0 0 0 0 0 0 0.2428 1.0624 -10.0366 O 0 0 0 0 0 0 2.6616 1.0292 -8.5084 O 0 0 0 0 0 0 -3.6573 3.8134 0.5304 H 0 0 0 0 0 0 -2.3636 4.6229 1.4201 H 0 0 0 0 0 0 -2.7103 5.0825 -0.2521 H 0 0 0 0 0 0 -0.2127 4.0921 -1.1655 H 0 0 0 0 0 0 -1.6670 3.7054 -2.0950 H 0 0 0 0 0 0 -0.6393 0.2370 -0.1770 H 0 0 0 0 0 0 0.5912 1.4186 0.3066 H 0 0 0 0 0 0 2.1209 2.7203 -0.8756 H 0 0 0 0 0 0 4.1310 2.6694 -2.3576 H 0 0 0 0 0 0 3.8372 1.8547 -4.7793 H 0 0 0 0 0 0 -0.1907 1.0978 -4.1760 H 0 0 0 0 0 0 -2.7976 1.8305 -8.0702 H 0 0 0 0 0 0 -0.6839 0.9622 -10.2426 H 0 0 0 0 0 0 2.4738 0.7218 -9.3907 H 0 0 0 0 0 0 -3.0336 2.9374 -6.5097 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 29 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 M CHG 2 13 1 46 -1 M END > ZINC02583531 > 4_R_3_9_6_5 > 16_S_15_26_18_17 > 18_S_31_16_20_19 > 20_R_30_18_22_21 > 22_R_29_24_20_23 > 24_R_26_27_22_25 > -26.7544 > 4.02643e-05 > 1 > 4_R_3_9_6_5 > 16_S_15_26_18_17 > 18_S_31_16_20_19 > 20_R_30_18_22_21 > 22_R_29_24_20_23 > 24_R_26_27_22_25 > 4_R_3_9_6_5 > 16_S_15_26_18_17 > 18_S_31_16_20_19 > 20_R_30_18_22_21 > 22_R_29_24_20_23 > 24_R_26_27_22_25 > ZINC02583531-677 $$$$ ZINC02583574 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.3357 1.8876 -3.7281 C 0 0 0 0 0 0 7.3873 -0.3344 -4.1253 C 0 0 0 0 0 0 6.9922 -1.6094 -3.3740 C 0 0 0 0 0 0 5.4874 -1.7055 -3.5865 C 0 0 0 0 0 0 5.0485 -0.2366 -3.5995 C 0 0 2 0 0 0 4.9701 0.0689 -2.5526 H 0 0 0 0 0 0 3.7091 0.0066 -4.2854 C 0 0 0 0 0 0 3.4265 -0.5071 -5.5760 C 0 0 0 0 0 0 2.0888 -0.5434 -6.0290 C 0 0 0 0 0 0 1.0601 -0.1139 -5.1603 C 0 0 0 0 0 0 1.3714 0.3814 -3.9393 N 0 3 0 0 0 0 2.6506 0.5778 -3.5398 C 0 0 0 0 0 0 0.3434 0.9484 -3.2010 O 0 0 0 0 0 0 -0.1428 0.1361 -2.1274 C 0 0 2 0 0 0 -1.1844 0.4533 -2.0540 H 0 0 0 0 0 0 0.4828 0.4746 -0.7549 C 0 0 2 0 0 0 1.5699 0.4699 -0.7449 H 0 0 0 0 0 0 -0.0641 -0.5371 0.2532 C 0 0 1 0 0 0 -1.1563 -0.5261 0.2096 H 0 0 0 0 0 0 0.4347 -1.9503 -0.0795 C 0 0 2 0 0 0 1.4207 -2.0955 0.3675 H 0 0 0 0 0 0 0.5206 -2.1915 -1.6251 C 0 0 1 0 0 0 0.1696 -3.1988 -1.8527 H 0 0 0 0 0 0 -0.2891 -1.2667 -2.3889 O 0 0 0 0 0 0 1.9623 -2.1235 -2.1601 C 0 0 0 0 0 0 2.0958 -2.3722 -3.3734 O 0 0 0 0 0 0 -0.4161 -2.8788 0.5762 O 0 0 0 0 0 0 0.3260 -0.1639 1.5620 O 0 0 0 0 0 0 0.0328 1.7278 -0.3013 O 0 0 0 0 0 0 6.5883 1.8945 -2.6660 H 0 0 0 0 0 0 7.1335 2.3992 -4.2686 H 0 0 0 0 0 0 5.4202 2.4656 -3.8617 H 0 0 0 0 0 0 7.7257 -0.5822 -5.1328 H 0 0 0 0 0 0 8.2131 0.1741 -3.6236 H 0 0 0 0 0 0 7.5261 -2.4952 -3.7224 H 0 0 0 0 0 0 7.2021 -1.4981 -2.3084 H 0 0 0 0 0 0 4.9797 -2.2886 -2.8155 H 0 0 0 0 0 0 5.2880 -2.1981 -4.5384 H 0 0 0 0 0 0 4.1951 -0.9689 -6.1818 H 0 0 0 0 0 0 1.8399 -0.9861 -6.9850 H 0 0 0 0 0 0 0.0072 -0.1611 -5.3936 H 0 0 0 0 0 0 2.7638 0.9823 -2.5468 H 0 0 0 0 0 0 -0.0839 -3.7529 0.4257 H 0 0 0 0 0 0 0.0588 -0.8815 2.1255 H 0 0 0 0 0 0 0.0527 1.6400 0.6505 H 0 0 0 0 0 0 6.1643 0.5042 -4.2302 N 0 3 1 0 0 0 5.9407 0.5540 -5.2138 H 0 0 0 0 0 0 2.8114 -1.4610 -1.5273 O 0 5 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 46 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 46 47 1 0 0 0 M CHG 3 11 1 46 1 48 -1 M END > ZINC02583574 > 5_R_46_7_4_6 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_22_18_21 > 22_R_24_25_20_23 > 46_S_5_2_1_47 > -18.446 > 8.54533e-05 > 1 > 5_R_46_7_4_6 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_22_18_21 > 22_R_24_25_20_23 > 46_S_5_2_1_47 > 5_R_46_7_4_6 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_22_18_21 > 22_R_24_25_20_23 > 46_S_5_2_1_47 > ZINC02583574-678 $$$$ ZINC02585466 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 3.3370 4.3201 -0.9391 C 0 0 0 0 0 0 2.2421 4.2376 0.1324 C 0 0 0 0 0 0 1.1281 3.3843 -0.2862 N 0 0 0 0 0 0 0.0457 4.1414 -0.9186 C 0 0 0 0 0 0 -1.0375 4.5463 0.0895 C 0 0 0 0 0 0 1.1011 2.0322 -0.1080 C 0 0 0 0 0 0 -0.0661 1.2783 -0.3816 C 0 0 0 0 0 0 -0.0971 -0.1173 -0.1995 C 0 0 0 0 0 0 1.0501 -0.8047 0.2557 C 0 0 0 0 0 0 2.2125 -0.0647 0.5455 C 0 0 0 0 0 0 2.2382 1.3307 0.3619 C 0 0 0 0 0 0 1.0887 -2.2070 0.4832 N 0 0 0 0 0 0 0.3250 -3.1700 -0.0572 C 0 0 0 0 0 0 -0.5546 -2.9739 -0.8990 O 0 0 0 0 0 0 0.6237 -4.6004 0.4063 C 0 0 0 0 0 0 -0.5087 -5.6238 0.1470 C 0 0 0 0 0 0 -0.7494 -5.9882 -1.3451 C 0 0 1 0 0 0 0.1872 -5.9762 -1.9047 H 0 0 0 0 0 0 -1.4411 -7.3199 -1.5174 C 0 0 0 0 0 0 -2.4350 -7.5145 -0.7888 O 0 0 0 0 0 0 -1.7772 -5.4114 -2.9564 H 0 0 0 0 0 0 -2.6109 -5.3877 -1.5464 H 0 0 0 0 0 0 2.9478 4.7390 -1.8672 H 0 0 0 0 0 0 4.1554 4.9586 -0.6065 H 0 0 0 0 0 0 3.7539 3.3397 -1.1685 H 0 0 0 0 0 0 1.8763 5.2430 0.3479 H 0 0 0 0 0 0 2.6558 3.8854 1.0778 H 0 0 0 0 0 0 0.4495 5.0392 -1.3897 H 0 0 0 0 0 0 -0.3884 3.5698 -1.7394 H 0 0 0 0 0 0 -0.6258 5.1788 0.8761 H 0 0 0 0 0 0 -1.8326 5.1067 -0.4023 H 0 0 0 0 0 0 -1.4909 3.6781 0.5672 H 0 0 0 0 0 0 -0.9706 1.7532 -0.7261 H 0 0 0 0 0 0 -1.0205 -0.6359 -0.4054 H 0 0 0 0 0 0 3.1043 -0.5570 0.9039 H 0 0 0 0 0 0 3.1590 1.8450 0.5855 H 0 0 0 0 0 0 1.8235 -2.5244 1.0966 H 0 0 0 0 0 0 1.5453 -4.9387 -0.0692 H 0 0 0 0 0 0 0.8241 -4.5763 1.4786 H 0 0 0 0 0 0 -0.2431 -6.5378 0.6824 H 0 0 0 0 0 0 -1.4366 -5.2888 0.6139 H 0 0 0 0 0 0 -1.1375 -7.9460 -2.5477 O 0 5 0 0 0 0 -1.7376 -5.1328 -1.9881 N 0 3 0 0 0 0 -1.4982 -4.1588 -1.8526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 43 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 21 43 1 0 0 0 22 43 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC02585466 > 17_S_43_19_16_18 > -115.19 > 7.78855e-05 > 1 > 17_S_43_19_16_18 > 17_S_43_19_16_18 > ZINC02585466-679 $$$$ ZINC02585467 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -7.1428 7.5935 8.5980 C 0 0 0 0 0 0 -5.6371 7.8605 8.4861 C 0 0 0 0 0 0 -4.8864 6.6373 8.1798 N 0 0 0 0 0 0 -4.2896 6.0211 9.3756 C 0 0 0 0 0 0 -2.7639 6.2030 9.4090 C 0 0 0 0 0 0 -2.5222 7.5803 9.2570 O 0 0 0 0 0 0 -4.8256 6.0824 6.9338 C 0 0 0 0 0 0 -5.3542 6.7535 5.8036 C 0 0 0 0 0 0 -5.2893 6.1869 4.5166 C 0 0 0 0 0 0 -4.6839 4.9262 4.3194 C 0 0 0 0 0 0 -4.1729 4.2390 5.4369 C 0 0 0 0 0 0 -4.2395 4.8100 6.7219 C 0 0 0 0 0 0 -4.6006 4.2831 3.0549 N 0 0 0 0 0 0 -4.6167 4.8309 1.8291 C 0 0 0 0 0 0 -4.6806 6.0421 1.6066 O 0 0 0 0 0 0 -4.5122 3.8501 0.6557 C 0 0 0 0 0 0 -4.9865 4.4079 -0.7083 C 0 0 0 0 0 0 -4.0714 5.4952 -1.3389 C 0 0 1 0 0 0 -3.0229 5.3065 -1.1027 H 0 0 0 0 0 0 -4.2545 5.6168 -2.8332 C 0 0 0 0 0 0 -5.4350 5.6646 -3.2338 O 0 0 0 0 0 0 -3.7614 7.4674 -1.3624 H 0 0 0 0 0 0 -5.3312 7.0024 -1.4145 H 0 0 0 0 0 0 -7.6810 8.5109 8.8371 H 0 0 0 0 0 0 -7.5542 7.2022 7.6676 H 0 0 0 0 0 0 -7.3560 6.8708 9.3859 H 0 0 0 0 0 0 -5.2865 8.2987 9.4225 H 0 0 0 0 0 0 -5.4401 8.6305 7.7402 H 0 0 0 0 0 0 -4.7184 6.4498 10.2832 H 0 0 0 0 0 0 -4.5494 4.9634 9.4274 H 0 0 0 0 0 0 -2.3410 5.8465 10.3490 H 0 0 0 0 0 0 -2.2747 5.6601 8.6002 H 0 0 0 0 0 0 -3.1385 7.8534 8.5871 H 0 0 0 0 0 0 -5.8298 7.7168 5.8913 H 0 0 0 0 0 0 -5.7237 6.7373 3.6964 H 0 0 0 0 0 0 -3.7161 3.2669 5.3235 H 0 0 0 0 0 0 -3.8291 4.2364 7.5368 H 0 0 0 0 0 0 -4.4596 3.2850 3.0853 H 0 0 0 0 0 0 -5.1123 2.9702 0.8923 H 0 0 0 0 0 0 -3.4806 3.5043 0.5768 H 0 0 0 0 0 0 -6.0141 4.7683 -0.6341 H 0 0 0 0 0 0 -5.0378 3.5638 -1.3992 H 0 0 0 0 0 0 -3.2374 5.9479 -3.4671 O 0 5 0 0 0 0 -4.4446 6.8492 -0.9527 N 0 3 0 0 0 0 -4.5087 6.9211 0.0548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 7 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 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 44 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 22 44 1 0 0 0 23 44 1 0 0 0 44 45 1 0 0 0 M CHG 2 43 -1 44 1 M END > ZINC02585467 > 18_S_44_20_17_19 > -113.236 > 8.89274e-05 > 1 > 18_S_44_20_17_19 > 18_S_44_20_17_19 > ZINC02585467-680 $$$$ ZINC02585822 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 4.8468 3.5047 4.5086 C 0 0 0 0 0 0 5.5426 3.3962 3.1614 C 0 0 0 0 0 0 5.5327 2.3391 2.5288 O 0 0 0 0 0 0 6.2491 4.6487 2.6374 C 0 0 0 0 0 0 6.3406 4.6966 1.1003 C 0 0 0 0 0 0 4.9753 5.0104 0.4981 C 0 0 0 0 0 0 4.5335 6.1548 0.5477 O 0 0 0 0 0 0 4.3127 3.9793 -0.0268 N 0 0 0 0 0 0 2.9411 4.0124 -0.5182 C 0 0 2 0 0 0 2.6667 5.0146 -0.8549 H 0 0 0 0 0 0 1.9408 3.5045 0.5442 C 0 0 1 0 0 0 0.9333 3.5689 0.1286 H 0 0 0 0 0 0 2.2358 2.0500 0.9373 C 0 0 2 0 0 0 3.1895 1.9891 1.4622 H 0 0 0 0 0 0 2.2900 1.1694 -0.3372 C 0 0 1 0 0 0 1.2921 1.1026 -0.7761 H 0 0 0 0 0 0 3.1933 1.7670 -1.2718 O 0 0 0 0 0 0 2.8281 3.0391 -1.7110 C 0 0 2 0 0 0 1.8123 3.0160 -2.1147 H 0 0 0 0 0 0 3.6701 3.4528 -2.7579 O 0 0 0 0 0 0 2.8416 -0.2414 -0.0644 C 0 0 0 0 0 0 2.4772 -1.1124 -1.1186 O 0 0 0 0 0 0 1.1952 1.6593 1.8235 O 0 0 0 0 0 0 1.9502 4.2555 1.7411 O 0 0 0 0 0 0 5.4818 4.0254 5.2247 H 0 0 0 0 0 0 3.9144 4.0588 4.3991 H 0 0 0 0 0 0 4.6193 2.5133 4.8994 H 0 0 0 0 0 0 7.2503 4.6773 3.0653 H 0 0 0 0 0 0 5.7234 5.5311 3.0050 H 0 0 0 0 0 0 6.7463 3.7703 0.6911 H 0 0 0 0 0 0 7.0265 5.4892 0.8016 H 0 0 0 0 0 0 4.7738 3.0852 -0.0841 H 0 0 0 0 0 0 3.6259 2.7969 -3.4367 H 0 0 0 0 0 0 3.9259 -0.2161 0.0578 H 0 0 0 0 0 0 2.4243 -0.6461 0.8579 H 0 0 0 0 0 0 2.9822 -1.9090 -1.0491 H 0 0 0 0 0 0 1.3838 0.7932 2.1531 H 0 0 0 0 0 0 1.4397 3.7352 2.3495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02585822 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > -23.4667 > 8.00125e-05 > 1 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > ZINC02585822-681 $$$$ ZINC02597791 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.2135 -2.0416 -1.2576 C 0 0 0 0 0 0 -7.3902 -3.0377 -1.2227 C 0 0 0 0 0 0 -8.5849 -2.3221 -0.9500 O 0 0 0 0 0 0 -8.5726 -1.6884 0.3198 C 0 0 0 0 0 0 -7.4393 -0.6440 0.3331 C 0 0 0 0 0 0 -5.0239 -0.2522 0.0111 C 0 0 0 0 0 0 -3.6101 -0.8749 0.0626 C 0 0 0 0 0 0 -2.4826 0.1760 0.1361 C 0 0 0 0 0 0 -1.1694 -0.4588 0.1781 N 0 0 0 0 0 0 0.0613 0.0995 0.1214 C 0 0 0 0 0 0 1.2659 -0.6546 0.0806 C 0 0 0 0 0 0 2.5136 0.0259 0.0073 C 0 0 0 0 0 0 2.5147 1.4496 -0.0225 C 0 0 0 0 0 0 1.2792 2.1539 0.0244 C 0 0 0 0 0 0 1.1824 3.5007 -0.0021 N 0 0 0 0 0 0 3.7747 2.1800 -0.1102 C 0 0 0 0 0 0 4.7664 2.7615 -0.1769 N 0 0 0 0 0 0 3.8268 -0.7630 -0.0948 C 0 0 0 0 0 0 4.1278 -1.0550 -1.5017 C 0 0 0 0 0 0 4.3436 -1.2725 -2.6117 N 0 0 0 0 0 0 1.2259 -2.1145 0.1004 C 0 0 0 0 0 0 1.1921 -3.2671 0.1186 N 0 0 0 0 0 0 -6.3442 -1.3621 -2.1024 H 0 0 0 0 0 0 -5.2926 -2.5960 -1.4394 H 0 0 0 0 0 0 -7.2325 -3.8160 -0.4739 H 0 0 0 0 0 0 -7.4898 -3.5396 -2.1862 H 0 0 0 0 0 0 -8.4471 -2.4259 1.1146 H 0 0 0 0 0 0 -9.5362 -1.2041 0.4842 H 0 0 0 0 0 0 -7.4014 -0.1661 1.3138 H 0 0 0 0 0 0 -7.6674 0.1417 -0.3905 H 0 0 0 0 0 0 -5.1405 0.3928 0.8844 H 0 0 0 0 0 0 -5.1195 0.3981 -0.8611 H 0 0 0 0 0 0 -3.4446 -1.4934 -0.8204 H 0 0 0 0 0 0 -3.5397 -1.5383 0.9264 H 0 0 0 0 0 0 -2.6068 0.7980 1.0248 H 0 0 0 0 0 0 -2.5349 0.8361 -0.7320 H 0 0 0 0 0 0 -1.1912 -1.4756 0.2117 H 0 0 0 0 0 0 0.3084 4.0079 0.0137 H 0 0 0 0 0 0 2.0029 4.0960 -0.0708 H 0 0 0 0 0 0 4.6754 -0.2254 0.3280 H 0 0 0 0 0 0 3.7872 -1.7084 0.4464 H 0 0 0 0 0 0 -6.1238 -1.2604 0.0082 N 0 3 0 0 0 0 -5.9329 -1.9193 0.7523 H 0 0 0 0 0 0 0.1240 1.4484 0.0947 N 0 3 0 0 0 0 -0.7672 1.9418 0.1280 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 42 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 2 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 3 0 0 0 21 22 3 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 M CHG 2 42 1 44 1 M END > ZINC02597791 > 110.973 > 5.5e-05 > 1 > ZINC02597791-682 $$$$ ZINC02599506 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.8709 2.9304 5.2326 C 0 0 0 0 0 0 -1.3691 2.5348 3.9782 C 0 0 0 0 0 0 -1.6061 1.2267 3.4991 C 0 0 0 0 0 0 -2.3172 0.3121 4.3061 C 0 0 0 0 0 0 -2.8304 0.6978 5.5665 C 0 0 0 0 0 0 -2.6013 2.0181 6.0189 C 0 0 0 0 0 0 -3.5959 -0.2597 6.3917 N 0 3 0 0 0 0 -3.8460 -1.3614 5.9133 O 0 0 0 0 0 0 -3.9638 0.1009 7.5046 O 0 5 0 0 0 0 -1.0476 0.7714 2.1806 C 0 0 0 0 0 0 -0.3615 -0.2472 2.1513 O 0 0 0 0 0 0 -1.3242 1.4997 1.0683 N 0 0 0 0 0 0 -0.6691 1.2200 -0.2148 C 0 0 0 0 0 0 -1.6857 0.6703 -1.2297 C 0 0 0 0 0 0 -2.8337 1.5801 -1.3822 N 0 0 0 0 0 0 -3.4638 1.9528 -0.1027 C 0 0 0 0 0 0 -2.4291 2.4594 0.9258 C 0 0 0 0 0 0 -3.2644 1.9737 -2.6049 C 0 0 0 0 0 0 -2.7143 1.6417 -3.6545 O 0 0 0 0 0 0 -4.4969 2.8714 -2.7499 C 0 0 0 0 0 0 -4.9809 2.1616 -4.5910 H 0 0 0 0 0 0 -5.5645 3.7025 -4.3392 H 0 0 0 0 0 0 -1.6870 3.9303 5.6005 H 0 0 0 0 0 0 -0.7906 3.2346 3.3911 H 0 0 0 0 0 0 -2.4663 -0.6999 3.9543 H 0 0 0 0 0 0 -2.9792 2.3310 6.9825 H 0 0 0 0 0 0 0.1631 0.5196 -0.1146 H 0 0 0 0 0 0 -0.2241 2.1425 -0.5899 H 0 0 0 0 0 0 -1.1657 0.4794 -2.1706 H 0 0 0 0 0 0 -2.0511 -0.3018 -0.8936 H 0 0 0 0 0 0 -4.2405 2.7096 -0.2008 H 0 0 0 0 0 0 -3.9614 1.0668 0.2971 H 0 0 0 0 0 0 -2.0144 3.4175 0.6091 H 0 0 0 0 0 0 -2.9509 2.6567 1.8618 H 0 0 0 0 0 0 -5.3553 2.4130 -2.2566 H 0 0 0 0 0 0 -4.3031 3.8368 -2.2801 H 0 0 0 0 0 0 -4.7963 3.0684 -4.1840 N 0 3 0 0 0 0 -3.9473 3.4027 -4.6221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 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 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 20 37 1 0 0 0 21 37 1 0 0 0 22 37 1 0 0 0 37 38 1 0 0 0 M CHG 3 7 1 9 -1 37 1 M END > ZINC02599506 > 35.4208 > 6.64867e-05 > 1 > ZINC02599506-683 $$$$ ZINC02618279 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.6658 -2.1180 -4.2281 C 0 0 0 0 0 0 4.5778 -1.6679 -2.7760 C 0 0 0 0 0 0 3.7668 -2.4361 -1.9082 C 0 0 0 0 0 0 3.6407 -2.0966 -0.5494 C 0 0 0 0 0 0 4.3229 -0.9738 -0.0563 C 0 0 0 0 0 0 5.1384 -0.2049 -0.9023 C 0 0 0 0 0 0 5.2846 -0.5311 -2.2749 C 0 0 0 0 0 0 6.1687 0.3349 -3.1274 C 0 0 0 0 0 0 6.1881 0.3246 -4.3576 O 0 0 0 0 0 0 6.9567 1.1400 -2.3953 O 0 0 0 0 0 0 7.8499 2.0393 -3.0436 C 0 0 0 0 0 0 8.6146 2.8461 -1.9909 C 0 0 0 0 0 0 9.2517 3.8426 -2.3063 O 0 0 0 0 0 0 8.5728 2.4368 -0.7259 N 0 0 0 0 0 0 4.1756 -0.5155 1.6688 S 0 0 0 0 0 0 5.3812 0.2380 2.0470 O 0 0 0 0 0 0 3.7617 -1.7017 2.4325 O 0 0 0 0 0 0 2.8451 0.5984 1.6765 N 0 0 0 0 0 0 1.4640 0.0878 1.5690 C 0 0 0 0 0 0 0.8976 0.2880 0.1515 C 0 0 0 0 0 0 1.0186 1.7504 -0.2934 C 0 0 0 0 0 0 2.4817 2.1997 -0.2023 C 0 0 0 0 0 0 3.0442 1.9872 1.2154 C 0 0 0 0 0 0 5.7028 -2.2877 -4.5198 H 0 0 0 0 0 0 4.1249 -3.0496 -4.3957 H 0 0 0 0 0 0 4.2360 -1.3657 -4.8905 H 0 0 0 0 0 0 3.2362 -3.3013 -2.2800 H 0 0 0 0 0 0 3.0261 -2.6853 0.1163 H 0 0 0 0 0 0 5.6342 0.6487 -0.4651 H 0 0 0 0 0 0 8.5659 1.4951 -3.6620 H 0 0 0 0 0 0 7.3019 2.7273 -3.6902 H 0 0 0 0 0 0 8.0380 1.6154 -0.4895 H 0 0 0 0 0 0 9.0748 2.9639 -0.0298 H 0 0 0 0 0 0 0.8439 0.6165 2.2938 H 0 0 0 0 0 0 1.4270 -0.9652 1.8510 H 0 0 0 0 0 0 -0.1477 -0.0223 0.1262 H 0 0 0 0 0 0 1.4214 -0.3549 -0.5556 H 0 0 0 0 0 0 0.6503 1.8669 -1.3131 H 0 0 0 0 0 0 0.3963 2.3833 0.3406 H 0 0 0 0 0 0 3.0782 1.6507 -0.9302 H 0 0 0 0 0 0 2.5640 3.2522 -0.4763 H 0 0 0 0 0 0 2.5427 2.6564 1.9155 H 0 0 0 0 0 0 4.1019 2.2505 1.2520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 29 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 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02618279 > -31.4316 > 8.32603e-05 > 1 > ZINC02618279-684 $$$$ ZINC02619161 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.0581 5.7348 2.1329 C 0 0 0 0 0 0 0.0709 4.3250 2.1245 C 0 0 0 0 0 0 -0.8944 3.6081 1.3848 C 0 0 0 0 0 0 -1.8769 4.3094 0.6547 C 0 0 0 0 0 0 -1.8943 5.7174 0.6774 C 0 0 0 0 0 0 -0.9244 6.4348 1.4044 C 0 0 0 0 0 0 -3.1471 6.6009 -0.2506 S 0 0 0 0 0 0 -2.6475 7.9546 -0.5317 O 0 0 0 0 0 0 -3.6118 5.7321 -1.3420 O 0 0 0 0 0 0 -4.4594 6.7636 0.8644 N 0 0 0 0 0 0 -5.2870 5.5867 1.1823 C 0 0 0 0 0 0 -4.8982 4.9870 2.5470 C 0 0 0 0 0 0 -4.9296 5.9922 3.5523 O 0 0 0 0 0 0 -4.0032 7.0388 3.2909 C 0 0 0 0 0 0 -4.3536 7.7380 1.9643 C 0 0 0 0 0 0 -0.8707 2.0916 1.3608 C 0 0 0 0 0 0 -0.1419 1.5493 0.1182 C 0 0 0 0 0 0 -0.1117 0.0214 0.0555 C 0 0 0 0 0 0 -0.5608 -0.6600 0.9768 O 0 0 0 0 0 0 0.4246 -0.5240 -1.0438 N 0 0 0 0 0 0 0.5045 -1.9083 -1.1738 N 0 0 0 0 0 0 0.8039 6.2787 2.6949 H 0 0 0 0 0 0 0.8300 3.7961 2.6842 H 0 0 0 0 0 0 -2.6207 3.7806 0.0760 H 0 0 0 0 0 0 -0.9415 7.5151 1.3973 H 0 0 0 0 0 0 -6.3317 5.8979 1.2084 H 0 0 0 0 0 0 -5.2094 4.8378 0.3934 H 0 0 0 0 0 0 -3.9109 4.5266 2.5138 H 0 0 0 0 0 0 -5.5994 4.1975 2.8185 H 0 0 0 0 0 0 -2.9883 6.6416 3.2758 H 0 0 0 0 0 0 -4.0442 7.7563 4.1107 H 0 0 0 0 0 0 -3.6192 8.5082 1.7262 H 0 0 0 0 0 0 -5.3118 8.2482 2.0657 H 0 0 0 0 0 0 -1.8961 1.7188 1.3886 H 0 0 0 0 0 0 -0.3915 1.7224 2.2694 H 0 0 0 0 0 0 0.8849 1.9159 0.1056 H 0 0 0 0 0 0 -0.6265 1.9234 -0.7841 H 0 0 0 0 0 0 0.7976 0.0525 -1.7848 H 0 0 0 0 0 0 0.5039 -2.3046 -0.2327 H 0 0 0 0 0 0 -0.3382 -2.2473 -1.6343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC02619161 > -7.45408 > 9.35021e-05 > 1 > ZINC02619161-685 $$$$ ZINC02622380 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 1.7634 -2.8363 1.1602 C 0 0 0 0 0 0 0.8264 -2.0207 2.0395 C 0 0 0 0 0 0 1.0627 -2.0351 3.4224 C 0 0 0 0 0 0 0.2408 -1.3225 4.3077 C 0 0 0 0 0 0 -0.8459 -0.5590 3.8091 C 0 0 0 0 0 0 -1.1085 -0.5345 2.4015 C 0 0 0 0 0 0 -0.2588 -1.2715 1.5113 C 0 0 0 0 0 0 -0.4841 -1.2759 0.0010 C 0 0 0 0 0 0 -2.5134 0.4861 1.7809 S 0 0 0 0 0 0 -3.6661 0.3082 2.6742 O 0 0 0 0 0 0 -2.7091 0.3391 0.3322 O 0 0 0 0 0 0 -1.9794 2.1048 2.0099 N 0 0 2 0 0 0 -0.8723 2.6094 1.1998 C 0 0 1 0 0 0 -0.9284 2.1521 0.2109 H 0 0 0 0 0 0 -1.0129 4.1288 1.0271 C 0 0 0 0 0 0 0.4733 2.2567 1.8310 C 0 0 0 0 0 0 0.6516 2.3852 3.0419 O 0 0 0 0 0 0 1.3555 1.7745 0.9547 O 0 0 0 0 0 0 2.5998 1.2709 1.4331 C 0 0 0 0 0 0 3.3394 0.5639 0.2941 C 0 0 0 0 0 0 4.3545 -0.0861 0.5084 O 0 0 0 0 0 0 2.8480 0.6689 -0.9371 N 0 0 0 0 0 0 -1.7198 0.2068 4.8046 C 0 0 0 0 0 0 0.5563 -1.4097 5.7931 C 0 0 0 0 0 0 1.2114 -3.6092 0.6247 H 0 0 0 0 0 0 2.2736 -2.2010 0.4367 H 0 0 0 0 0 0 2.5344 -3.3351 1.7481 H 0 0 0 0 0 0 1.8893 -2.6114 3.8141 H 0 0 0 0 0 0 -0.4350 -0.2623 -0.3948 H 0 0 0 0 0 0 0.2424 -1.8524 -0.5650 H 0 0 0 0 0 0 -1.4582 -1.7065 -0.2324 H 0 0 0 0 0 0 -1.8203 2.2803 3.0006 H 0 0 0 0 0 0 -1.9597 4.3797 0.5477 H 0 0 0 0 0 0 -0.9781 4.6471 1.9863 H 0 0 0 0 0 0 -0.2135 4.5309 0.4036 H 0 0 0 0 0 0 3.2189 2.0832 1.8170 H 0 0 0 0 0 0 2.4475 0.5546 2.2435 H 0 0 0 0 0 0 2.0055 1.2044 -1.0762 H 0 0 0 0 0 0 3.3322 0.2144 -1.6939 H 0 0 0 0 0 0 -2.6434 -0.3430 4.9887 H 0 0 0 0 0 0 -1.2401 0.3708 5.7668 H 0 0 0 0 0 0 -1.9785 1.2008 4.4512 H 0 0 0 0 0 0 -0.3240 -1.7163 6.3589 H 0 0 0 0 0 0 1.3409 -2.1395 5.9945 H 0 0 0 0 0 0 0.9003 -0.4453 6.1679 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 24 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 29 1 0 0 0 8 30 1 0 0 0 8 31 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 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC02622380 > 13_S_12_16_15_14 > -40.7979 > 8.63045e-05 > 1 > 12_S_9_13_32 > 13_S_12_16_15_14 > 12_S_9_13_32 > 13_S_12_16_15_14 > ZINC02622380-686 $$$$ ZINC02625127 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 6.6531 -1.9935 -3.3364 C 0 0 0 0 0 0 6.6269 -0.4935 -2.9795 C 0 0 0 0 0 0 7.1198 0.3523 -4.1678 C 0 0 0 0 0 0 5.2633 -0.0086 -2.4144 C 0 0 1 0 0 0 5.3630 1.0574 -2.2037 H 0 0 0 0 0 0 4.0818 -0.1678 -3.3802 C 0 0 0 0 0 0 3.3596 -1.1646 -3.3352 O 0 0 0 0 0 0 3.9178 0.8768 -4.1955 O 0 0 0 0 0 0 2.7971 0.8957 -5.0755 C 0 0 0 0 0 0 2.7190 2.2504 -5.7847 C 0 0 0 0 0 0 1.7708 2.5275 -6.5072 O 0 0 0 0 0 0 3.7068 3.1200 -5.5949 N 0 0 0 0 0 0 4.9939 -0.6881 -1.1471 N 0 0 1 0 0 0 4.2180 0.1747 0.1152 S 0 0 0 0 0 0 4.9191 1.4598 0.2520 O 0 0 0 0 0 0 4.1099 -0.7550 1.2468 O 0 0 0 0 0 0 2.5714 0.4756 -0.5280 C 0 0 0 0 0 0 1.6323 -0.5735 -0.5502 C 0 0 0 0 0 0 0.3536 -0.3516 -1.1004 C 0 0 0 0 0 0 0.0209 0.9158 -1.6214 C 0 0 0 0 0 0 0.9613 1.9658 -1.5889 C 0 0 0 0 0 0 2.2402 1.7471 -1.0382 C 0 0 0 0 0 0 5.9665 -2.2326 -4.1490 H 0 0 0 0 0 0 7.6507 -2.3023 -3.6498 H 0 0 0 0 0 0 6.3828 -2.6123 -2.4803 H 0 0 0 0 0 0 7.3589 -0.3490 -2.1825 H 0 0 0 0 0 0 7.1418 1.4127 -3.9147 H 0 0 0 0 0 0 8.1329 0.0675 -4.4540 H 0 0 0 0 0 0 6.4866 0.2287 -5.0468 H 0 0 0 0 0 0 2.8829 0.1039 -5.8216 H 0 0 0 0 0 0 1.8669 0.7382 -4.5252 H 0 0 0 0 0 0 4.4700 2.8627 -4.9891 H 0 0 0 0 0 0 3.6620 4.0123 -6.0596 H 0 0 0 0 0 0 4.5280 -1.5813 -1.3034 H 0 0 0 0 0 0 1.9026 -1.5414 -0.1534 H 0 0 0 0 0 0 -0.3699 -1.1540 -1.1252 H 0 0 0 0 0 0 -0.9600 1.0836 -2.0442 H 0 0 0 0 0 0 0.7008 2.9370 -1.9853 H 0 0 0 0 0 0 2.9699 2.5434 -1.0102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 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 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02625127 > 4_S_13_6_2_5 > -59.0375 > 0.000120567 > 1 > 4_S_13_6_2_5 > 13_S_14_4_34 > 4_S_13_6_2_5 > 13_S_14_4_34 > ZINC02625127-687 $$$$ ZINC02625161 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 4.3758 1.3956 3.9183 C 0 0 0 0 0 0 3.7528 0.9966 2.5965 C 0 0 0 0 0 0 3.1249 -0.2598 2.4524 C 0 0 0 0 0 0 2.5232 -0.6119 1.2275 C 0 0 0 0 0 0 2.5497 0.2975 0.1531 C 0 0 0 0 0 0 3.1943 1.5434 0.2829 C 0 0 0 0 0 0 3.7963 1.8923 1.5076 C 0 0 0 0 0 0 1.6787 -0.0967 -1.3636 S 0 0 0 0 0 0 1.8926 -1.5175 -1.6670 O 0 0 0 0 0 0 1.9608 0.9462 -2.3608 O 0 0 0 0 0 0 0.0277 0.0631 -0.9274 N 0 0 2 0 0 0 -0.4675 1.3727 -0.5041 C 0 0 1 0 0 0 0.1731 2.1299 -0.9596 H 0 0 0 0 0 0 -1.9005 1.5955 -1.0594 C 0 0 0 0 0 0 -2.9408 0.5894 -0.5268 C 0 0 0 0 0 0 -2.3955 3.0396 -0.8612 C 0 0 0 0 0 0 -0.3412 1.5226 1.0178 C 0 0 0 0 0 0 -0.5569 0.5675 1.7648 O 0 0 0 0 0 0 0.0899 2.7288 1.3982 O 0 0 0 0 0 0 0.4124 2.9491 2.7696 C 0 0 0 0 0 0 1.2784 4.2051 2.8971 C 0 0 0 0 0 0 1.9012 4.4397 3.9249 O 0 0 0 0 0 0 1.3402 5.0342 1.8595 N 0 0 0 0 0 0 5.4592 1.4682 3.8200 H 0 0 0 0 0 0 3.9943 2.3660 4.2397 H 0 0 0 0 0 0 4.1520 0.6707 4.7014 H 0 0 0 0 0 0 3.0903 -0.9533 3.2807 H 0 0 0 0 0 0 2.0232 -1.5625 1.1110 H 0 0 0 0 0 0 3.2074 2.2313 -0.5499 H 0 0 0 0 0 0 4.2787 2.8538 1.6147 H 0 0 0 0 0 0 -0.2337 -0.6570 -0.2545 H 0 0 0 0 0 0 -1.8401 1.4403 -2.1384 H 0 0 0 0 0 0 -3.0953 0.6909 0.5477 H 0 0 0 0 0 0 -3.9069 0.7346 -1.0108 H 0 0 0 0 0 0 -2.6377 -0.4395 -0.7230 H 0 0 0 0 0 0 -1.6900 3.7589 -1.2783 H 0 0 0 0 0 0 -3.3512 3.1961 -1.3628 H 0 0 0 0 0 0 -2.5367 3.2801 0.1929 H 0 0 0 0 0 0 -0.4984 3.0714 3.3572 H 0 0 0 0 0 0 0.9713 2.1105 3.1913 H 0 0 0 0 0 0 0.8290 4.8021 1.0225 H 0 0 0 0 0 0 1.9045 5.8647 1.9353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02625161 > 12_S_11_17_14_13 > -62.1289 > 6.75408e-05 > 1 > 11_S_8_12_31 > 12_S_11_17_14_13 > 11_S_8_12_31 > 12_S_11_17_14_13 > ZINC02625161-688 $$$$ ZINC02626298 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.9301 2.3156 0.5981 C 0 0 0 0 0 0 -0.4029 2.2234 0.8141 C 0 0 0 0 0 0 -0.1235 1.9854 2.3122 C 0 0 0 0 0 0 0.2855 1.1789 -0.1217 C 0 0 1 0 0 0 1.8226 1.2509 0.0276 C 0 0 0 0 0 0 -0.1805 -0.1883 0.2030 C 0 0 0 0 0 0 -0.5514 -1.2529 0.4649 N 0 0 0 0 0 0 -0.0786 1.5270 -1.4955 N 0 0 0 0 0 0 0.1390 0.8096 -2.6058 C 0 0 0 0 0 0 0.7889 -0.2302 -2.6093 O 0 0 0 0 0 0 -0.4559 1.3390 -3.9068 C 0 0 0 0 0 0 -1.5360 2.7952 -3.6983 S 0 0 0 0 0 0 -2.1578 3.0005 -5.3512 C 0 0 0 0 0 0 -1.5323 2.3539 -6.3246 N 0 0 0 0 0 0 -1.7936 2.0348 -9.4215 H 0 0 0 0 0 0 -2.0126 2.5293 -7.5604 C 0 0 0 0 0 0 -1.3948 1.8778 -8.5830 O 0 0 0 0 0 0 -3.1171 3.3549 -7.8118 C 0 0 0 0 0 0 -3.6791 3.9801 -6.6943 C 0 0 0 0 0 0 -3.2036 3.8083 -5.4623 N 0 0 0 0 0 0 -4.7314 4.7901 -6.8066 N 0 0 0 0 0 0 -2.3776 3.0485 1.2704 H 0 0 0 0 0 0 -2.1934 2.6227 -0.4140 H 0 0 0 0 0 0 -2.4183 1.3591 0.7903 H 0 0 0 0 0 0 0.0071 3.2059 0.5738 H 0 0 0 0 0 0 0.9370 2.0609 2.5496 H 0 0 0 0 0 0 -0.6316 2.7278 2.9286 H 0 0 0 0 0 0 -0.4694 1.0032 2.6371 H 0 0 0 0 0 0 2.3253 0.5765 -0.6662 H 0 0 0 0 0 0 2.2008 2.2563 -0.1571 H 0 0 0 0 0 0 2.1442 0.9475 1.0232 H 0 0 0 0 0 0 -0.6521 2.3478 -1.6226 H 0 0 0 0 0 0 0.3595 1.5874 -4.5867 H 0 0 0 0 0 0 -1.0273 0.5357 -4.3732 H 0 0 0 0 0 0 -3.5137 3.5053 -8.8035 H 0 0 0 0 0 0 -5.1199 5.2084 -5.9746 H 0 0 0 0 0 0 -5.1943 4.9760 -7.6812 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 6 1 0 0 0 4 8 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02626298 > 4_S_8_6_2_5 > -166.763 > 9.03631e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC02626298-689 $$$$ ZINC02626299 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -4.9724 -3.0364 -1.6124 C 0 0 0 0 0 0 -4.6895 -3.7595 -0.2767 C 0 0 0 0 0 0 -5.4916 -5.0744 -0.2097 C 0 0 0 0 0 0 -3.1727 -3.9276 0.0538 C 0 0 2 0 0 0 -2.4687 -4.8455 -0.9729 C 0 0 0 0 0 0 -3.0291 -4.5092 1.4073 C 0 0 0 0 0 0 -2.9286 -4.9636 2.4668 N 0 0 0 0 0 0 -2.5721 -2.5943 0.0180 N 0 0 0 0 0 0 -1.3384 -2.2422 0.4031 C 0 0 0 0 0 0 -0.5055 -3.0545 0.7904 O 0 0 0 0 0 0 -0.9831 -0.7600 0.3388 C 0 0 0 0 0 0 -2.3319 0.3088 -0.2698 S 0 0 0 0 0 0 -1.6010 1.9219 -0.1060 C 0 0 0 0 0 0 -0.3107 1.9836 0.1910 N 0 0 0 0 0 0 1.8406 4.1948 0.6852 H 0 0 0 0 0 0 0.2168 3.2072 0.3044 C 0 0 0 0 0 0 1.5392 3.3058 0.6099 O 0 0 0 0 0 0 -0.5545 4.3627 0.1176 C 0 0 0 0 0 0 -1.9016 4.1538 -0.1939 C 0 0 0 0 0 0 -2.4304 2.9369 -0.3078 N 0 0 0 0 0 0 -2.7350 5.1740 -0.3955 N 0 0 0 0 0 0 -4.5111 -2.0503 -1.6624 H 0 0 0 0 0 0 -4.6177 -3.6131 -2.4666 H 0 0 0 0 0 0 -6.0438 -2.8870 -1.7506 H 0 0 0 0 0 0 -5.1039 -3.1249 0.5096 H 0 0 0 0 0 0 -5.3533 -5.5881 0.7424 H 0 0 0 0 0 0 -6.5602 -4.8836 -0.3138 H 0 0 0 0 0 0 -5.2103 -5.7650 -1.0046 H 0 0 0 0 0 0 -1.4183 -4.9906 -0.7181 H 0 0 0 0 0 0 -2.9145 -5.8393 -0.9942 H 0 0 0 0 0 0 -2.5029 -4.4390 -1.9829 H 0 0 0 0 0 0 -3.1670 -1.8309 -0.2684 H 0 0 0 0 0 0 -0.1106 -0.6407 -0.3043 H 0 0 0 0 0 0 -0.6908 -0.4342 1.3377 H 0 0 0 0 0 0 -0.1413 5.3551 0.2056 H 0 0 0 0 0 0 -2.4561 6.1384 -0.3186 H 0 0 0 0 0 0 -3.7031 4.9831 -0.6060 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 6 1 0 0 0 4 8 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02626299 > 4_R_8_6_2_5 > -166.665 > 0.000143305 > 1 > 4_R_8_6_2_5 > 4_R_8_6_2_5 > ZINC02626299-690 $$$$ ZINC02627991 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.0205 6.3186 3.4508 C 0 0 0 0 0 0 1.0550 5.7565 2.0378 C 0 0 0 0 0 0 0.9935 6.5000 1.0615 O 0 0 0 0 0 0 1.1727 4.2388 1.8939 C 0 0 0 0 0 0 1.1372 3.7651 0.4310 C 0 0 0 0 0 0 1.2656 2.2577 0.3205 C 0 0 0 0 0 0 0.1237 1.4404 0.4291 C 0 0 0 0 0 0 0.2436 0.0418 0.3217 C 0 0 0 0 0 0 1.4985 -0.5608 0.1029 C 0 0 0 0 0 0 2.6455 0.2663 0.0019 C 0 0 0 0 0 0 2.5266 1.6655 0.1109 C 0 0 0 0 0 0 1.5200 -1.9347 0.0023 O 0 0 0 0 0 0 2.7467 -2.5651 -0.3265 C 0 0 0 0 0 0 2.4398 -4.0635 -0.4556 C 0 0 1 0 0 0 1.5397 -4.1944 -1.0596 H 0 0 0 0 0 0 3.6051 -4.8760 -1.0463 C 0 0 0 0 0 0 2.4705 -6.9853 -1.7302 C 0 0 0 0 0 0 2.1251 -8.4071 -1.2615 C 0 0 0 0 0 0 3.3881 -9.2624 -1.0292 C 0 0 0 0 0 0 4.3497 -8.5120 -0.0844 C 0 0 0 0 0 0 4.6467 -7.0858 -0.5740 C 0 0 0 0 0 0 2.9966 -10.6076 -0.4095 C 0 0 0 0 0 0 2.4196 -10.6365 0.6677 O 0 0 0 0 0 0 3.2946 -11.7229 -1.0609 N 0 0 0 0 0 0 2.2152 -4.5910 0.8390 O 0 0 0 0 0 0 1.9110 6.0171 4.0014 H 0 0 0 0 0 0 0.9840 7.4077 3.4215 H 0 0 0 0 0 0 0.1396 5.9574 3.9806 H 0 0 0 0 0 0 0.3600 3.7761 2.4534 H 0 0 0 0 0 0 2.1038 3.9218 2.3630 H 0 0 0 0 0 0 1.9394 4.2384 -0.1381 H 0 0 0 0 0 0 0.2060 4.0796 -0.0436 H 0 0 0 0 0 0 -0.8488 1.8833 0.5918 H 0 0 0 0 0 0 -0.6410 -0.5727 0.4035 H 0 0 0 0 0 0 3.6314 -0.1404 -0.1585 H 0 0 0 0 0 0 3.4083 2.2856 0.0303 H 0 0 0 0 0 0 3.1117 -2.1786 -1.2800 H 0 0 0 0 0 0 3.5087 -2.3812 0.4335 H 0 0 0 0 0 0 3.7306 -4.6837 -2.1134 H 0 0 0 0 0 0 4.5271 -4.5479 -0.5623 H 0 0 0 0 0 0 1.5472 -6.4131 -1.8305 H 0 0 0 0 0 0 2.9285 -7.0187 -2.7205 H 0 0 0 0 0 0 1.4813 -8.8920 -1.9979 H 0 0 0 0 0 0 1.5339 -8.3506 -0.3442 H 0 0 0 0 0 0 3.8857 -9.4347 -1.9851 H 0 0 0 0 0 0 5.2829 -9.0703 0.0121 H 0 0 0 0 0 0 3.9281 -8.4663 0.9226 H 0 0 0 0 0 0 5.2125 -7.1167 -1.5070 H 0 0 0 0 0 0 5.2784 -6.5862 0.1629 H 0 0 0 0 0 0 3.7694 -11.7238 -1.9487 H 0 0 0 0 0 0 3.0233 -12.5939 -0.6260 H 0 0 0 0 0 0 1.6324 -3.9862 1.2942 H 0 0 0 0 0 0 3.3902 -6.3186 -0.7717 N 0 3 0 0 0 0 2.9136 -6.2738 0.1287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02627991 > 14_R_25_13_16_15 > -12.7969 > 9.52822e-05 > 1 > 14_R_25_13_16_15 > 14_R_25_13_16_15 > ZINC02627991-691 $$$$ ZINC02628702 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.2680 0.9792 0.0729 C 0 0 0 0 0 0 -1.3465 0.8419 -1.0260 C 0 0 0 0 0 0 -2.0554 2.1020 -1.2632 N 0 0 0 0 0 0 -2.5632 2.7648 -0.0551 C 0 0 0 0 0 0 -1.4862 2.8982 1.0436 C 0 0 0 0 0 0 0.1204 1.6186 2.4512 C 0 0 0 0 0 0 -0.6723 1.4259 3.7539 C 0 0 0 0 0 0 -1.6888 0.4705 3.4874 O 0 0 0 0 0 0 -2.3049 2.5817 -2.5054 C 0 0 0 0 0 0 -1.8144 3.8157 -3.0131 C 0 0 0 0 0 0 -2.1909 4.2290 -4.3222 C 0 0 0 0 0 0 -3.0443 3.3823 -5.0872 C 0 0 0 0 0 0 -3.4926 2.1501 -4.5329 C 0 0 0 0 0 0 -4.3076 1.2876 -5.1787 N 0 0 0 0 0 0 -3.4647 3.7813 -6.4262 C 0 0 0 0 0 0 -3.7973 4.0910 -7.4839 N 0 0 0 0 0 0 -1.7281 5.5885 -4.8658 C 0 0 0 0 0 0 -2.5902 6.6530 -4.3379 C 0 0 0 0 0 0 -3.2782 7.4697 -3.9078 N 0 0 0 0 0 0 -0.9191 4.6392 -2.2053 C 0 0 0 0 0 0 -0.2104 5.2826 -1.5612 N 0 0 0 0 0 0 0.1422 -0.0071 0.2991 H 0 0 0 0 0 0 0.5615 1.5880 -0.2926 H 0 0 0 0 0 0 -0.8819 0.4892 -1.9494 H 0 0 0 0 0 0 -2.0730 0.0793 -0.7384 H 0 0 0 0 0 0 -2.9686 3.7506 -0.2932 H 0 0 0 0 0 0 -3.4057 2.1844 0.3268 H 0 0 0 0 0 0 -0.7366 3.6342 0.7474 H 0 0 0 0 0 0 -1.9476 3.2770 1.9573 H 0 0 0 0 0 0 0.8210 0.7857 2.3640 H 0 0 0 0 0 0 0.7243 2.5281 2.4727 H 0 0 0 0 0 0 -0.0191 1.0804 4.5586 H 0 0 0 0 0 0 -1.1284 2.3593 4.0897 H 0 0 0 0 0 0 -2.0495 0.1673 4.3183 H 0 0 0 0 0 0 -4.6593 0.4273 -4.7798 H 0 0 0 0 0 0 -4.6640 1.4801 -6.1110 H 0 0 0 0 0 0 -0.7000 5.8112 -4.5790 H 0 0 0 0 0 0 -1.7456 5.6497 -5.9536 H 0 0 0 0 0 0 -0.8209 1.5974 1.3048 N 0 3 0 0 0 0 -1.5325 0.9683 1.6753 H 0 0 0 0 0 0 -3.0974 1.8132 -3.2805 N 0 3 0 0 0 0 -3.4338 0.9440 -2.8629 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 39 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 2 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 3 0 0 0 20 21 3 0 0 0 39 40 1 0 0 0 41 42 1 0 0 0 M CHG 2 39 1 41 1 M END > ZINC02628702 > 106.909 > 0.000108019 > 1 > ZINC02628702-692 $$$$ ZINC02630914 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.3534 5.8526 -2.4929 C 0 0 0 0 0 0 2.1889 4.9884 -1.9972 C 0 0 0 0 0 0 2.5701 4.1311 -0.7803 C 0 0 0 0 0 0 1.4552 3.2957 -0.3531 N 0 0 0 0 0 0 0.4829 3.6730 0.4876 C 0 0 0 0 0 0 0.4408 4.7922 0.9905 O 0 0 0 0 0 0 -0.6001 2.6477 0.8223 C 0 0 0 0 0 0 -0.6142 1.1736 -0.2569 S 0 0 0 0 0 0 -1.9812 0.3252 0.4649 C 0 0 0 0 0 0 -2.6679 0.7087 1.5418 N 0 0 0 0 0 0 -3.6548 -0.2531 1.7258 N 0 0 0 0 0 0 -3.4993 -1.1652 0.7546 C 0 0 0 0 0 0 -2.4677 -0.8164 -0.0387 N 0 0 0 0 0 0 -2.0023 -1.4704 -1.2048 N 0 0 0 0 0 0 -4.3689 -2.3355 0.6119 C 0 0 0 0 0 0 -5.7479 -2.2182 0.8884 C 0 0 0 0 0 0 -6.6053 -3.3281 0.7533 C 0 0 0 0 0 0 -6.0933 -4.5823 0.3388 C 0 0 0 0 0 0 -4.7156 -4.6962 0.0690 C 0 0 0 0 0 0 -3.8582 -3.5871 0.2049 C 0 0 0 0 0 0 -6.8555 -5.7182 0.1791 O 0 0 0 0 0 0 -8.2433 -5.6400 0.4698 C 0 0 0 0 0 0 3.6940 6.5364 -1.7146 H 0 0 0 0 0 0 4.2019 5.2387 -2.7962 H 0 0 0 0 0 0 3.0532 6.4530 -3.3521 H 0 0 0 0 0 0 1.8449 4.3473 -2.8098 H 0 0 0 0 0 0 1.3496 5.6365 -1.7388 H 0 0 0 0 0 0 2.9009 4.7665 0.0442 H 0 0 0 0 0 0 3.4107 3.4818 -1.0269 H 0 0 0 0 0 0 1.3928 2.3555 -0.7171 H 0 0 0 0 0 0 -1.5697 3.1436 0.7636 H 0 0 0 0 0 0 -0.4638 2.3366 1.8585 H 0 0 0 0 0 0 -2.7107 -1.3466 -1.9145 H 0 0 0 0 0 0 -1.1810 -0.9650 -1.5096 H 0 0 0 0 0 0 -6.1514 -1.2680 1.2092 H 0 0 0 0 0 0 -7.6521 -3.1897 0.9761 H 0 0 0 0 0 0 -4.3133 -5.6493 -0.2420 H 0 0 0 0 0 0 -2.8040 -3.7071 0.0036 H 0 0 0 0 0 0 -8.4178 -5.3651 1.5109 H 0 0 0 0 0 0 -8.7477 -4.9261 -0.1828 H 0 0 0 0 0 0 -8.7007 -6.6157 0.3060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02630914 > 6.54669 > 0.000118396 > 1 > ZINC02630914-693 $$$$ ZINC02631360 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -8.7691 5.9174 -0.0741 C 0 0 0 0 0 0 -7.9669 6.2736 -1.3343 C 0 0 0 0 0 0 -6.5162 5.7399 -1.3389 C 0 0 1 0 0 0 -6.5794 4.6723 -1.1209 H 0 0 0 0 0 0 -5.9206 5.8542 -2.7579 C 0 0 0 0 0 0 -5.6067 6.3832 -0.2484 C 0 0 1 0 0 0 -6.1247 6.3524 0.7114 H 0 0 0 0 0 0 -4.2827 5.6425 -0.0222 C 0 0 0 0 0 0 -3.2591 6.0580 -0.5695 O 0 0 0 0 0 0 -4.3493 4.5531 0.7612 N 0 0 0 0 0 0 -3.3243 3.6489 1.1516 C 0 0 0 0 0 0 -3.7299 2.4297 1.7324 C 0 0 0 0 0 0 -2.7789 1.4827 2.1570 C 0 0 0 0 0 0 -1.3957 1.7397 2.0064 C 0 0 0 0 0 0 -0.9899 2.9679 1.4446 C 0 0 0 0 0 0 -1.9409 3.9154 1.0207 C 0 0 0 0 0 0 -0.3708 0.8443 2.4203 N 0 0 0 0 0 0 -0.4490 -0.4608 2.7331 C 0 0 0 0 0 0 -1.4746 -1.1345 2.6986 O 0 0 0 0 0 0 0.8599 -1.1223 3.1420 C 0 0 0 0 0 0 -5.2942 7.7730 -0.5625 N 0 0 0 0 0 0 -5.8977 8.8353 -0.0379 C 0 0 0 0 0 0 -6.8453 8.7914 0.7306 O 0 0 0 0 0 0 -5.3706 9.9844 -0.4140 N 0 0 0 0 0 0 -9.8074 6.2319 -0.1821 H 0 0 0 0 0 0 -8.7674 4.8436 0.1129 H 0 0 0 0 0 0 -8.3780 6.4205 0.8104 H 0 0 0 0 0 0 -7.9763 7.3543 -1.4794 H 0 0 0 0 0 0 -8.4994 5.8591 -2.1912 H 0 0 0 0 0 0 -4.9137 5.4388 -2.8101 H 0 0 0 0 0 0 -6.5271 5.3106 -3.4828 H 0 0 0 0 0 0 -5.8692 6.8914 -3.0899 H 0 0 0 0 0 0 -5.2752 4.3286 1.0887 H 0 0 0 0 0 0 -4.7781 2.2014 1.8579 H 0 0 0 0 0 0 -3.1392 0.5675 2.6018 H 0 0 0 0 0 0 0.0584 3.1993 1.3275 H 0 0 0 0 0 0 -1.5799 4.8429 0.6037 H 0 0 0 0 0 0 0.5573 1.2339 2.4457 H 0 0 0 0 0 0 1.2867 -0.6245 4.0126 H 0 0 0 0 0 0 0.6912 -2.1686 3.3992 H 0 0 0 0 0 0 1.5794 -1.0866 2.3242 H 0 0 0 0 0 0 -4.4553 7.8748 -1.1123 H 0 0 0 0 0 0 -4.5886 10.0445 -1.0409 H 0 0 0 0 0 0 -5.8033 10.8092 -0.0303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02631360 > 3_R_6_2_5_4 > 6_S_21_8_3_7 > -69.9854 > 0.000142525 > 1 > 3_R_6_2_5_4 > 6_S_21_8_3_7 > 3_R_6_2_5_4 > 6_S_21_8_3_7 > ZINC02631360-694 $$$$ ZINC02633029 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.9493 0.1720 1.1801 C 0 0 0 0 0 0 -6.8958 -0.5950 1.7453 O 0 0 0 0 0 0 -5.7135 0.0439 2.0447 C 0 0 0 0 0 0 -4.6862 -0.7497 2.5966 C 0 0 0 0 0 0 -3.4403 -0.1849 2.9332 C 0 0 0 0 0 0 -3.2170 1.1865 2.7121 C 0 0 0 0 0 0 -4.2346 1.9967 2.1731 C 0 0 0 0 0 0 -5.4791 1.4275 1.8363 C 0 0 0 0 0 0 -1.6319 1.9137 3.1339 S 0 0 0 0 0 0 -0.9870 1.0710 4.1509 O 0 0 0 0 0 0 -1.8284 3.3499 3.3811 O 0 0 0 0 0 0 -0.7113 1.7340 1.6842 N 0 0 1 0 0 0 -0.1485 0.4141 1.3783 C 0 0 0 0 0 0 -0.3879 0.2030 -0.1171 C 0 0 2 0 0 0 0.4040 -0.3868 -0.5819 H 0 0 0 0 0 0 -0.4489 1.6142 -0.6816 C 0 0 0 0 0 0 -1.1146 2.4218 0.4408 C 0 0 2 0 0 0 -2.1918 2.3073 0.3217 H 0 0 0 0 0 0 -0.7932 3.9204 0.3905 C 0 0 0 0 0 0 0.2513 4.3507 -0.0988 O 0 0 0 0 0 0 -1.7585 4.6680 0.9279 O 0 0 0 0 0 0 -1.5957 6.0773 1.0176 C 0 0 0 0 0 0 -2.6165 6.6272 2.0140 C 0 0 0 0 0 0 -3.1689 7.7046 1.8259 O 0 0 0 0 0 0 -2.8808 5.9008 3.0949 N 0 0 0 0 0 0 -1.6291 -0.4488 -0.3088 O 0 0 0 0 0 0 -8.8071 -0.4750 0.9974 H 0 0 0 0 0 0 -8.2729 0.9644 1.8564 H 0 0 0 0 0 0 -7.6566 0.6085 0.2242 H 0 0 0 0 0 0 -4.8608 -1.8026 2.7642 H 0 0 0 0 0 0 -2.6580 -0.7933 3.3621 H 0 0 0 0 0 0 -4.0538 3.0504 2.0164 H 0 0 0 0 0 0 -6.2370 2.0739 1.4206 H 0 0 0 0 0 0 -0.5870 -0.3702 1.9965 H 0 0 0 0 0 0 0.9193 0.4432 1.6001 H 0 0 0 0 0 0 0.5665 1.9663 -0.8711 H 0 0 0 0 0 0 -0.9970 1.6709 -1.6228 H 0 0 0 0 0 0 -0.5978 6.3478 1.3689 H 0 0 0 0 0 0 -1.7430 6.5363 0.0387 H 0 0 0 0 0 0 -2.4109 5.0012 3.2198 H 0 0 0 0 0 0 -3.5299 6.2539 3.7761 H 0 0 0 0 0 0 -1.5593 -1.3431 -0.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02633029 > 14_S_26_13_16_15 > 17_R_12_19_16_18 > -55.2702 > 0.000158638 > 1 > 12_S_9_17_13 > 14_S_26_13_16_15 > 17_R_12_19_16_18 > 12_S_9_17_13 > 14_S_26_13_16_15 > 17_R_12_19_16_18 > ZINC02633029-695 $$$$ ZINC02634423 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.9126 0.8701 -1.0371 C 0 0 0 0 0 0 -0.6540 -0.0506 0.1640 C 0 0 0 0 0 0 -1.0206 0.6058 1.4224 N 0 0 0 0 0 0 -2.4151 1.0605 1.4540 C 0 0 0 0 0 0 -2.7335 1.9967 0.2752 C 0 0 0 0 0 0 -2.3762 1.3511 -1.0767 C 0 0 0 0 0 0 -2.5770 2.3559 -2.2158 C 0 0 0 0 0 0 -1.8733 3.3534 -2.3005 O 0 0 0 0 0 0 -3.5276 2.1147 -3.1084 N 0 0 0 0 0 0 -0.1591 0.7349 2.4549 C 0 0 0 0 0 0 0.1524 1.9366 3.1526 C 0 0 0 0 0 0 1.0839 1.8853 4.2284 C 0 0 0 0 0 0 1.6788 0.6358 4.5673 C 0 0 0 0 0 0 1.3357 -0.5271 3.8261 C 0 0 0 0 0 0 1.8468 -1.7541 4.0598 N 0 0 0 0 0 0 2.6360 0.5508 5.6653 C 0 0 0 0 0 0 3.3898 0.4777 6.5337 N 0 0 0 0 0 0 1.4804 3.1593 4.9893 C 0 0 0 0 0 0 2.7318 3.7108 4.4538 C 0 0 0 0 0 0 3.7169 4.1263 4.0247 N 0 0 0 0 0 0 -0.4288 3.2221 2.7744 C 0 0 0 0 0 0 -0.8827 4.2461 2.4957 N 0 0 0 0 0 0 -0.2382 1.7274 -0.9864 H 0 0 0 0 0 0 -0.6677 0.3490 -1.9640 H 0 0 0 0 0 0 -1.2312 -0.9705 0.0564 H 0 0 0 0 0 0 0.3987 -0.3376 0.1671 H 0 0 0 0 0 0 -2.6500 1.5549 2.3974 H 0 0 0 0 0 0 -3.0661 0.1859 1.4068 H 0 0 0 0 0 0 -2.1903 2.9362 0.3880 H 0 0 0 0 0 0 -3.7916 2.2627 0.2919 H 0 0 0 0 0 0 -3.0236 0.4882 -1.2375 H 0 0 0 0 0 0 -4.1164 1.3009 -3.0497 H 0 0 0 0 0 0 -3.6443 2.7897 -3.8494 H 0 0 0 0 0 0 1.6138 -2.5689 3.5085 H 0 0 0 0 0 0 2.5438 -1.9204 4.7783 H 0 0 0 0 0 0 0.7237 3.9420 4.9470 H 0 0 0 0 0 0 1.6272 2.9641 6.0517 H 0 0 0 0 0 0 0.4417 -0.4158 2.8217 N 0 3 0 0 0 0 0.1618 -1.2344 2.2799 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 2 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 3 0 0 0 21 22 3 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC02634423 > -1.74267 > 0.000100364 > 1 > ZINC02634423-696 $$$$ ZINC02634446 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 2.0696 -0.1181 8.6689 C 0 0 0 0 0 0 1.8634 -0.3575 7.1851 C 0 0 0 0 0 0 2.6891 0.3111 6.2545 C 0 0 0 0 0 0 2.4959 0.1273 4.8715 C 0 0 0 0 0 0 1.4774 -0.7318 4.4188 C 0 0 0 0 0 0 0.6570 -1.4104 5.3371 C 0 0 0 0 0 0 0.8381 -1.2202 6.7240 C 0 0 0 0 0 0 -0.0978 -1.9186 7.6926 C 0 0 0 0 0 0 1.2405 -0.9856 2.6576 S 0 0 0 0 0 0 1.0894 -2.4249 2.3964 O 0 0 0 0 0 0 2.2602 -0.2172 1.9268 O 0 0 0 0 0 0 -0.2680 -0.2654 2.2977 N 0 0 2 0 0 0 -0.4243 1.1558 2.5536 C 0 0 1 0 0 0 0.5351 1.6228 2.7792 H 0 0 0 0 0 0 -1.1244 1.8781 1.3769 C 0 0 0 0 0 0 -0.2126 2.3433 0.2143 C 0 0 0 0 0 0 0.2193 1.2741 -0.7942 C 0 0 0 0 0 0 0.7102 1.6026 -1.8693 O 0 0 0 0 0 0 0.0251 -0.0021 -0.5013 N 0 0 0 0 0 0 -1.2902 1.2333 3.8122 C 0 0 0 0 0 0 -1.7588 0.1325 4.1973 O 0 0 0 0 0 0 2.2664 -1.0577 9.1847 H 0 0 0 0 0 0 2.9113 0.5499 8.8514 H 0 0 0 0 0 0 1.1795 0.3387 9.1025 H 0 0 0 0 0 0 3.4640 0.9823 6.5933 H 0 0 0 0 0 0 3.1160 0.6452 4.1554 H 0 0 0 0 0 0 -0.1345 -2.0403 4.9576 H 0 0 0 0 0 0 0.4576 -2.5720 8.3645 H 0 0 0 0 0 0 -0.6431 -1.1830 8.2843 H 0 0 0 0 0 0 -0.8338 -2.5233 7.1617 H 0 0 0 0 0 0 -0.9481 -0.5736 3.0311 H 0 0 0 0 0 0 -1.6021 2.7776 1.7697 H 0 0 0 0 0 0 -1.9501 1.2726 1.0012 H 0 0 0 0 0 0 0.6819 2.8218 0.6135 H 0 0 0 0 0 0 -0.7377 3.1129 -0.3515 H 0 0 0 0 0 0 -0.2435 -0.2291 0.4599 H 0 0 0 0 0 0 0.3558 -0.7119 -1.1289 H 0 0 0 0 0 0 -1.4552 2.3429 4.3511 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC02634446 > 13_S_12_20_15_14 > -102.199 > 8.21815e-05 > 1 > 12_S_9_13_31 > 13_S_12_20_15_14 > 12_S_9_13_31 > 13_S_12_20_15_14 > ZINC02634446-697 $$$$ ZINC02634447 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 3.8876 -0.4480 0.5497 C 0 0 0 0 0 0 2.5549 0.2309 0.2938 C 0 0 0 0 0 0 2.5098 1.6362 0.1576 C 0 0 0 0 0 0 1.2797 2.2921 -0.0424 C 0 0 0 0 0 0 0.0944 1.5377 -0.1135 C 0 0 0 0 0 0 0.1306 0.1360 -0.0050 C 0 0 0 0 0 0 1.3589 -0.5248 0.2113 C 0 0 0 0 0 0 1.3685 -2.0321 0.3866 C 0 0 0 0 0 0 -1.4851 2.3613 -0.2856 S 0 0 0 0 0 0 -1.2392 3.7790 -0.5889 O 0 0 0 0 0 0 -2.3215 1.5331 -1.1685 O 0 0 0 0 0 0 -2.1241 2.2302 1.2939 N 0 0 1 0 0 0 -1.5044 3.0171 2.3464 C 0 0 2 0 0 0 -0.6124 3.5245 1.9792 H 0 0 0 0 0 0 -1.1771 2.1507 3.5782 C 0 0 0 0 0 0 -0.1617 1.0183 3.3185 C 0 0 0 0 0 0 0.2523 0.2400 4.5685 C 0 0 0 0 0 0 1.0578 -0.6809 4.4922 O 0 0 0 0 0 0 -0.2763 0.5788 5.7394 N 0 0 0 0 0 0 -2.5258 4.0836 2.7367 C 0 0 0 0 0 0 -3.6133 4.0335 2.1134 O 0 0 0 0 0 0 4.1157 -1.1556 -0.2473 H 0 0 0 0 0 0 4.7007 0.2763 0.5998 H 0 0 0 0 0 0 3.8611 -0.9861 1.4977 H 0 0 0 0 0 0 3.4138 2.2233 0.2255 H 0 0 0 0 0 0 1.2318 3.3686 -0.1210 H 0 0 0 0 0 0 -0.8022 -0.4076 -0.0503 H 0 0 0 0 0 0 2.0358 -2.5013 -0.3359 H 0 0 0 0 0 0 1.7011 -2.2909 1.3925 H 0 0 0 0 0 0 0.3726 -2.4534 0.2468 H 0 0 0 0 0 0 -3.0278 2.7527 1.3091 H 0 0 0 0 0 0 -0.7839 2.8140 4.3507 H 0 0 0 0 0 0 -2.1055 1.7345 3.9731 H 0 0 0 0 0 0 -0.5881 0.3045 2.6154 H 0 0 0 0 0 0 0.7387 1.4222 2.8557 H 0 0 0 0 0 0 -0.9357 1.3427 5.7815 H 0 0 0 0 0 0 -0.0032 0.0657 6.5594 H 0 0 0 0 0 0 -2.2409 4.8464 3.6817 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC02634447 > 13_R_12_20_15_14 > -91.1991 > 7.58783e-05 > 1 > 12_R_9_13_31 > 13_R_12_20_15_14 > 12_R_9_13_31 > 13_R_12_20_15_14 > ZINC02634447-698 $$$$ ZINC02634448 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 1.8297 1.1947 5.2707 C 0 0 0 0 0 0 2.8359 1.3684 4.1530 C 0 0 0 0 0 0 3.8586 0.4190 3.9609 C 0 0 0 0 0 0 4.7724 0.5688 2.9002 C 0 0 0 0 0 0 4.6783 1.6667 2.0167 C 0 0 0 0 0 0 3.6492 2.6252 2.2138 C 0 0 0 0 0 0 2.7373 2.4699 3.2792 C 0 0 0 0 0 0 3.4491 4.0798 1.1564 S 0 0 0 0 0 0 4.7691 4.6002 0.7661 O 0 0 0 0 0 0 2.4790 4.9934 1.7837 O 0 0 0 0 0 0 2.7076 3.4754 -0.2545 N 0 0 2 0 0 0 1.3930 2.8698 -0.1297 C 0 0 1 0 0 0 1.0030 2.9900 0.8810 H 0 0 0 0 0 0 0.4190 3.4826 -1.1515 C 0 0 0 0 0 0 0.1101 4.9587 -0.8414 C 0 0 0 0 0 0 -0.5721 5.6634 -2.0081 C 0 0 0 0 0 0 -1.6758 5.3194 -2.4138 O 0 0 0 0 0 0 0.0703 6.6836 -2.5622 N 0 0 0 0 0 0 1.5995 1.3762 -0.3769 C 0 0 0 0 0 0 2.7769 1.0457 -0.6666 O 0 0 0 0 0 0 5.6689 1.7652 0.8692 C 0 0 0 0 0 0 1.5163 2.1621 5.6637 H 0 0 0 0 0 0 0.9477 0.6738 4.8965 H 0 0 0 0 0 0 2.2509 0.6143 6.0916 H 0 0 0 0 0 0 3.9355 -0.4396 4.6115 H 0 0 0 0 0 0 5.5371 -0.1790 2.7523 H 0 0 0 0 0 0 1.9500 3.1972 3.4083 H 0 0 0 0 0 0 3.2049 2.6070 -0.5464 H 0 0 0 0 0 0 0.8407 3.3810 -2.1527 H 0 0 0 0 0 0 -0.5114 2.9119 -1.1602 H 0 0 0 0 0 0 -0.5309 5.0227 0.0377 H 0 0 0 0 0 0 1.0280 5.4889 -0.5867 H 0 0 0 0 0 0 0.9936 6.9211 -2.2355 H 0 0 0 0 0 0 -0.3604 7.1452 -3.3445 H 0 0 0 0 0 0 6.4062 2.5432 1.0654 H 0 0 0 0 0 0 6.1955 0.8230 0.7204 H 0 0 0 0 0 0 5.1612 1.9970 -0.0669 H 0 0 0 0 0 0 0.6221 0.6140 -0.2572 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC02634448 > 12_S_11_19_14_13 > -79.4538 > 6.66843e-05 > 1 > 11_S_8_12_28 > 12_S_11_19_14_13 > 11_S_8_12_28 > 12_S_11_19_14_13 > ZINC02634448-699 $$$$ ZINC02634449 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 1.6531 -4.0683 1.8664 C 0 0 0 0 0 0 2.4306 -2.8078 1.5508 C 0 0 0 0 0 0 3.1966 -2.7210 0.3719 C 0 0 0 0 0 0 3.9039 -1.5410 0.0727 C 0 0 0 0 0 0 3.8531 -0.4302 0.9435 C 0 0 0 0 0 0 3.0805 -0.5189 2.1327 C 0 0 0 0 0 0 2.3767 -1.7056 2.4276 C 0 0 0 0 0 0 2.9157 0.8553 3.2941 S 0 0 0 0 0 0 4.2217 1.5219 3.4154 O 0 0 0 0 0 0 2.2207 0.3667 4.4948 O 0 0 0 0 0 0 1.8712 1.9152 2.4527 N 0 0 1 0 0 0 0.4722 1.5398 2.3384 C 0 0 2 0 0 0 0.3023 0.5395 2.7366 H 0 0 0 0 0 0 -0.0225 1.6414 0.8833 C 0 0 0 0 0 0 0.6597 0.6661 -0.0978 C 0 0 0 0 0 0 0.0760 0.6852 -1.5118 C 0 0 0 0 0 0 0.5312 -0.0446 -2.3848 O 0 0 0 0 0 0 -0.9331 1.5070 -1.7792 N 0 0 0 0 0 0 -0.3027 2.5305 3.2057 C 0 0 0 0 0 0 0.3973 3.4056 3.7700 O 0 0 0 0 0 0 4.6086 0.8316 0.5612 C 0 0 0 0 0 0 0.6565 -4.0121 1.4277 H 0 0 0 0 0 0 2.1575 -4.9483 1.4669 H 0 0 0 0 0 0 1.5465 -4.1998 2.9437 H 0 0 0 0 0 0 3.2370 -3.5542 -0.3148 H 0 0 0 0 0 0 4.4763 -1.4874 -0.8418 H 0 0 0 0 0 0 1.7812 -1.7540 3.3278 H 0 0 0 0 0 0 1.6932 2.7356 3.0737 H 0 0 0 0 0 0 0.1042 2.6689 0.5382 H 0 0 0 0 0 0 -1.0968 1.4480 0.8875 H 0 0 0 0 0 0 0.5974 -0.3531 0.2840 H 0 0 0 0 0 0 1.7175 0.9102 -0.1756 H 0 0 0 0 0 0 -1.2988 2.0966 -1.0451 H 0 0 0 0 0 0 -1.3144 1.5164 -2.7092 H 0 0 0 0 0 0 5.4892 0.9525 1.1923 H 0 0 0 0 0 0 4.9377 0.7999 -0.4771 H 0 0 0 0 0 0 3.9796 1.7147 0.6772 H 0 0 0 0 0 0 -1.5475 2.4503 3.2149 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC02634449 > 12_R_11_19_14_13 > -79.0124 > 5.05496e-05 > 1 > 11_R_8_12_28 > 12_R_11_19_14_13 > 11_R_8_12_28 > 12_R_11_19_14_13 > ZINC02634449-700 $$$$ ZINC02636567 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.7648 -4.8581 -0.0978 C 0 0 0 0 0 0 3.7174 -3.5812 -0.9333 C 0 0 0 0 0 0 4.1046 -3.6264 -2.0956 O 0 0 0 0 0 0 3.2503 -2.4335 -0.3858 N 0 0 0 0 0 0 2.4881 -2.3491 0.8654 C 0 0 0 0 0 0 1.0329 -1.9310 0.5653 C 0 0 0 0 0 0 1.8257 -0.7529 -1.4836 C 0 0 0 0 0 0 3.2628 -1.1672 -1.1301 C 0 0 0 0 0 0 -0.4073 -0.2044 -0.5247 C 0 0 0 0 0 0 -0.4748 1.2366 -0.0303 C 0 0 0 0 0 0 0.5110 1.6611 0.5712 O 0 0 0 0 0 0 -1.5910 1.9385 -0.2921 N 0 0 0 0 0 0 -1.8805 3.2931 0.0332 C 0 0 0 0 0 0 -1.2393 4.0045 1.0796 C 0 0 0 0 0 0 -1.5843 5.3455 1.3423 C 0 0 0 0 0 0 -2.5722 5.9791 0.5674 C 0 0 0 0 0 0 -3.2335 5.2773 -0.4572 C 0 0 0 0 0 0 -2.8892 3.9361 -0.7201 C 0 0 0 0 0 0 -2.9943 7.6853 0.9085 S 0 0 0 0 0 0 -1.8011 8.5219 0.7359 O 0 0 0 0 0 0 -4.2570 7.9932 0.2258 O 0 0 0 0 0 0 -3.3468 7.6659 2.5701 N 0 0 0 0 0 0 2.7614 -5.2270 0.1127 H 0 0 0 0 0 0 4.2976 -5.6400 -0.6408 H 0 0 0 0 0 0 4.2947 -4.6925 0.8404 H 0 0 0 0 0 0 2.9674 -1.6122 1.5127 H 0 0 0 0 0 0 2.4885 -3.2767 1.4381 H 0 0 0 0 0 0 0.5002 -1.7664 1.5038 H 0 0 0 0 0 0 0.5191 -2.7441 0.0486 H 0 0 0 0 0 0 1.4083 -1.4617 -2.2018 H 0 0 0 0 0 0 1.8361 0.2236 -1.9715 H 0 0 0 0 0 0 3.7388 -0.4028 -0.5135 H 0 0 0 0 0 0 3.8675 -1.2142 -2.0390 H 0 0 0 0 0 0 -1.1498 -0.7896 0.0207 H 0 0 0 0 0 0 -0.6658 -0.2564 -1.5839 H 0 0 0 0 0 0 -2.3021 1.4830 -0.8453 H 0 0 0 0 0 0 -0.4821 3.5504 1.7007 H 0 0 0 0 0 0 -1.0957 5.9009 2.1305 H 0 0 0 0 0 0 -3.9956 5.7762 -1.0395 H 0 0 0 0 0 0 -3.4048 3.4190 -1.5165 H 0 0 0 0 0 0 -3.2827 8.6225 2.9142 H 0 0 0 0 0 0 -4.2917 7.3104 2.6972 H 0 0 0 0 0 0 0.9679 -0.7028 -0.2710 N 0 3 0 0 0 0 1.3359 0.0629 0.2956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 43 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC02636567 > -2.81258 > 9.67684e-05 > 1 > ZINC02636567-701 $$$$ ZINC02636910 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.2000 2.2949 0.2845 C 0 0 0 0 0 0 -0.7474 1.9940 1.4551 C 0 0 1 0 0 0 -1.1708 2.9476 1.7784 H 0 0 0 0 0 0 -1.9075 1.0842 1.0129 C 0 0 0 0 0 0 -2.8300 0.7706 2.1994 C 0 0 0 0 0 0 -2.0393 0.1699 3.3733 C 0 0 0 0 0 0 0.0056 1.3688 2.6489 C 0 0 0 0 0 0 -0.2420 0.6505 5.0251 C 0 0 0 0 0 0 -0.7446 1.5621 6.1377 C 0 0 0 0 0 0 -1.4995 2.4812 5.8276 O 0 0 0 0 0 0 -0.3452 1.3275 7.3917 N 0 0 0 0 0 0 -0.7700 2.1450 8.5251 C 0 0 0 0 0 0 -0.1488 1.6508 9.8403 C 0 0 0 0 0 0 -0.5913 2.4956 11.0191 C 0 0 0 0 0 0 0.1522 3.6381 11.3898 C 0 0 0 0 0 0 -0.2712 4.4352 12.4722 C 0 0 0 0 0 0 -1.4385 4.0898 13.1785 C 0 0 0 0 0 0 -2.1800 2.9470 12.8224 C 0 0 0 0 0 0 -1.7560 2.1501 11.7399 C 0 0 0 0 0 0 -1.9670 5.1140 14.5483 S 0 0 0 0 0 0 -2.1953 6.4828 14.0699 O 0 0 0 0 0 0 -2.9905 4.3853 15.3083 O 0 0 0 0 0 0 -0.5882 5.1640 15.5397 N 0 0 0 0 0 0 0.6640 1.3878 -0.1058 H 0 0 0 0 0 0 1.0001 2.9745 0.5816 H 0 0 0 0 0 0 -0.3330 2.7694 -0.5411 H 0 0 0 0 0 0 -2.4814 1.5637 0.2172 H 0 0 0 0 0 0 -1.5197 0.1556 0.5893 H 0 0 0 0 0 0 -3.6146 0.0796 1.8856 H 0 0 0 0 0 0 -3.3412 1.6806 2.5198 H 0 0 0 0 0 0 -1.6496 -0.8121 3.0984 H 0 0 0 0 0 0 -2.7109 0.0193 4.2207 H 0 0 0 0 0 0 0.5182 0.4561 2.3387 H 0 0 0 0 0 0 0.7747 2.0640 2.9911 H 0 0 0 0 0 0 -0.4406 -0.3947 5.2685 H 0 0 0 0 0 0 0.8406 0.7669 4.9512 H 0 0 0 0 0 0 0.2812 0.5604 7.5909 H 0 0 0 0 0 0 -0.4876 3.1855 8.3504 H 0 0 0 0 0 0 -1.8594 2.1257 8.5997 H 0 0 0 0 0 0 -0.4269 0.6125 10.0279 H 0 0 0 0 0 0 0.9404 1.6737 9.7806 H 0 0 0 0 0 0 1.0451 3.9145 10.8474 H 0 0 0 0 0 0 0.2826 5.3157 12.7662 H 0 0 0 0 0 0 -3.0721 2.6940 13.3778 H 0 0 0 0 0 0 -2.3340 1.2785 11.4675 H 0 0 0 0 0 0 -0.6990 5.9380 16.1918 H 0 0 0 0 0 0 -0.5206 4.2836 16.0451 H 0 0 0 0 0 0 -0.9191 1.0616 3.7706 N 0 3 2 0 0 0 -1.3455 1.9403 4.0658 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 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 6 48 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC02636910 > 2_S_7_4_1_3 > 48_R_8_7_6_49 > -9.63548 > 8.17989e-05 > 1 > 2_S_7_4_1_3 > 48_R_8_7_6_49 > 2_S_7_4_1_3 > 48_R_8_7_6_49 > ZINC02636910-702 $$$$ ZINC02637203 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.2269 2.1761 1.9648 C 0 0 0 0 0 0 1.1291 2.2918 0.8937 C 0 0 1 0 0 0 1.1493 1.3775 0.2991 H 0 0 0 0 0 0 -0.2659 2.4274 1.5275 C 0 0 0 0 0 0 -0.4137 3.1974 2.4752 O 0 0 0 0 0 0 -1.2422 1.7255 0.9201 N 0 0 0 0 0 0 -2.5519 1.7067 1.1985 C 0 0 0 0 0 0 -3.1203 2.2710 2.1225 O 0 0 0 0 0 0 -3.2519 0.9966 0.3244 N 0 0 0 0 0 0 1.4908 3.6733 -0.2423 S 0 0 0 0 0 0 0.0270 3.5777 -1.2159 C 0 0 0 0 0 0 -0.3267 2.5226 -1.9582 N 0 0 0 0 0 0 -1.6053 2.8010 -2.4321 N 0 0 0 0 0 0 -1.9239 4.0151 -1.9602 C 0 0 0 0 0 0 -0.9338 4.5111 -1.2013 N 0 0 0 0 0 0 -0.9352 5.7096 -0.4497 N 0 0 0 0 0 0 -3.2492 4.6931 -2.1695 C 0 0 0 0 0 0 -4.3725 4.0020 -1.3716 C 0 0 0 0 0 0 -5.7279 4.6989 -1.5782 C 0 0 0 0 0 0 -6.0852 4.7924 -3.0703 C 0 0 0 0 0 0 -4.9735 5.4960 -3.8652 C 0 0 0 0 0 0 -3.6172 4.7984 -3.6636 C 0 0 0 0 0 0 2.0165 1.3630 2.6608 H 0 0 0 0 0 0 2.3104 3.0942 2.5484 H 0 0 0 0 0 0 3.1990 1.9809 1.5121 H 0 0 0 0 0 0 -0.9399 1.2005 0.1175 H 0 0 0 0 0 0 -2.8501 0.5824 -0.5010 H 0 0 0 0 0 0 -4.2444 0.9428 0.4953 H 0 0 0 0 0 0 -1.2832 5.4798 0.4730 H 0 0 0 0 0 0 0.0291 5.9907 -0.3354 H 0 0 0 0 0 0 -3.1653 5.7135 -1.7947 H 0 0 0 0 0 0 -4.4487 2.9576 -1.6772 H 0 0 0 0 0 0 -4.1222 3.9936 -0.3096 H 0 0 0 0 0 0 -5.6946 5.6999 -1.1456 H 0 0 0 0 0 0 -6.5086 4.1591 -1.0409 H 0 0 0 0 0 0 -7.0275 5.3277 -3.1943 H 0 0 0 0 0 0 -6.2460 3.7910 -3.4724 H 0 0 0 0 0 0 -4.9010 6.5380 -3.5500 H 0 0 0 0 0 0 -5.2284 5.5130 -4.9256 H 0 0 0 0 0 0 -2.8385 5.3417 -4.2003 H 0 0 0 0 0 0 -3.6541 3.8010 -4.1045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02637203 > 2_S_10_4_1_3 > -29.3533 > 9.46393e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC02637203-703 $$$$ ZINC02637204 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.1640 -0.2370 -1.2301 C 0 0 0 0 0 0 2.6888 -1.6939 -1.0978 C 0 0 2 0 0 0 1.8858 -1.8469 -1.8202 H 0 0 0 0 0 0 2.1372 -1.9823 0.3088 C 0 0 0 0 0 0 2.7627 -1.5734 1.2857 O 0 0 0 0 0 0 1.0261 -2.7431 0.3440 N 0 0 0 0 0 0 0.3714 -3.2132 1.4133 C 0 0 0 0 0 0 0.6096 -2.9780 2.5894 O 0 0 0 0 0 0 -0.6186 -4.0335 1.0889 N 0 0 0 0 0 0 4.0325 -2.8450 -1.5443 S 0 0 0 0 0 0 3.1959 -4.3500 -1.1771 C 0 0 0 0 0 0 2.0813 -4.7703 -1.7857 N 0 0 0 0 0 0 1.6768 -5.9097 -1.0967 N 0 0 0 0 0 0 2.5889 -6.1095 -0.1343 C 0 0 0 0 0 0 3.5327 -5.1551 -0.1606 N 0 0 0 0 0 0 4.5968 -4.9630 0.7516 N 0 0 0 0 0 0 2.5168 -7.1985 0.8996 C 0 0 0 0 0 0 2.3800 -8.5959 0.2613 C 0 0 0 0 0 0 2.3098 -9.7017 1.3286 C 0 0 0 0 0 0 1.1740 -9.4377 2.3301 C 0 0 0 0 0 0 1.3157 -8.0515 2.9788 C 0 0 0 0 0 0 1.3862 -6.9424 1.9156 C 0 0 0 0 0 0 3.4605 -0.0116 -2.2545 H 0 0 0 0 0 0 2.3752 0.4632 -0.9520 H 0 0 0 0 0 0 4.0211 -0.0390 -0.5847 H 0 0 0 0 0 0 0.6943 -3.0375 -0.5585 H 0 0 0 0 0 0 -0.8058 -4.3295 0.1445 H 0 0 0 0 0 0 -1.1504 -4.4081 1.8596 H 0 0 0 0 0 0 5.3210 -4.4553 0.2619 H 0 0 0 0 0 0 4.2540 -4.3505 1.4814 H 0 0 0 0 0 0 3.4566 -7.1971 1.4524 H 0 0 0 0 0 0 1.4814 -8.6316 -0.3566 H 0 0 0 0 0 0 3.2201 -8.7816 -0.4090 H 0 0 0 0 0 0 3.2608 -9.7601 1.8601 H 0 0 0 0 0 0 2.1656 -10.6712 0.8499 H 0 0 0 0 0 0 1.1697 -10.2102 3.1003 H 0 0 0 0 0 0 0.2119 -9.5075 1.8202 H 0 0 0 0 0 0 2.2154 -8.0253 3.5954 H 0 0 0 0 0 0 0.4777 -7.8674 3.6522 H 0 0 0 0 0 0 1.5357 -5.9770 2.4016 H 0 0 0 0 0 0 0.4316 -6.8778 1.3917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02637204 > 2_R_10_4_1_3 > -29.3533 > 0.000118512 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC02637204-704 $$$$ ZINC02637284 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.6886 1.1807 -0.4719 C 0 0 0 0 0 0 -0.5194 -0.2718 -0.4269 N 0 0 2 0 0 0 -1.9286 -1.2450 -0.3953 S 0 0 0 0 0 0 -1.4792 -2.6228 -0.1606 O 0 0 0 0 0 0 -2.8775 -0.5904 0.5165 O 0 0 0 0 0 0 -2.5554 -1.1157 -2.0689 C 0 0 0 0 0 0 -3.9169 -0.8335 -2.2862 C 0 0 0 0 0 0 -4.3998 -0.7141 -3.6038 C 0 0 0 0 0 0 -3.5205 -0.8734 -4.6950 C 0 0 0 0 0 0 -2.1469 -1.1525 -4.4807 C 0 0 0 0 0 0 -1.6719 -1.2685 -3.1538 C 0 0 0 0 0 0 -1.1877 -1.3221 -5.6076 C 0 0 0 0 0 0 0.0251 -1.4613 -5.4541 O 0 0 0 0 0 0 -1.7876 -1.3180 -6.8077 O 0 0 0 0 0 0 -0.9988 -1.4473 -7.9870 C 0 0 0 0 0 0 -1.9100 -1.4825 -9.2153 C 0 0 0 0 0 0 -1.4699 -1.1579 -10.3154 O 0 0 0 0 0 0 -3.1743 -1.8861 -9.0251 N 0 0 0 0 0 0 -4.1752 -1.9927 -10.0356 C 0 0 0 0 0 0 -5.6043 -1.6756 -9.6491 C 0 0 0 0 0 0 -5.1975 -3.1015 -9.9026 C 0 0 0 0 0 0 0.2823 1.6718 -0.5379 H 0 0 0 0 0 0 -1.2846 1.4682 -1.3387 H 0 0 0 0 0 0 -1.1969 1.5294 0.4285 H 0 0 0 0 0 0 0.0879 -0.5672 0.3359 H 0 0 0 0 0 0 -4.5792 -0.7111 -1.4410 H 0 0 0 0 0 0 -5.4446 -0.4976 -3.7762 H 0 0 0 0 0 0 -3.9156 -0.7697 -5.6955 H 0 0 0 0 0 0 -0.6304 -1.4786 -2.9517 H 0 0 0 0 0 0 -0.3067 -0.6078 -8.0763 H 0 0 0 0 0 0 -0.4098 -2.3661 -7.9634 H 0 0 0 0 0 0 -3.4270 -2.1182 -8.0768 H 0 0 0 0 0 0 -3.8839 -1.7291 -11.0526 H 0 0 0 0 0 0 -5.8071 -1.3851 -8.6200 H 0 0 0 0 0 0 -6.2286 -1.1913 -10.3979 H 0 0 0 0 0 0 -5.5503 -3.5684 -10.8206 H 0 0 0 0 0 0 -5.1276 -3.7659 -9.0434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02637284 > -13.921 > 0.000112077 > 1 > 2_R_3_1_25 > 2_R_3_1_25 > ZINC02637284-705 $$$$ ZINC02637813 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 2.6182 -2.1127 -0.7975 C 0 0 0 0 0 0 1.1379 -1.8293 -0.6557 C 0 0 0 0 0 0 0.6011 -1.6740 0.7512 C 0 0 0 0 0 0 1.3266 -1.7666 1.7474 O 0 0 0 0 0 0 -0.7311 -1.4243 0.8106 N 0 0 0 0 0 0 -1.5471 -1.3179 -0.3428 C 0 0 0 0 0 0 -1.0532 -1.4531 -1.5432 N 0 0 0 0 0 0 0.3897 -1.7277 -1.6897 N 0 0 0 0 0 0 -3.3032 -0.9808 0.0356 S 0 0 0 0 0 0 -4.0091 -0.9267 -1.6433 C 0 0 0 0 0 0 -5.5200 -0.7034 -1.6892 C 0 0 0 0 0 0 -6.0450 -0.3242 -2.7299 O 0 0 0 0 0 0 -6.2198 -0.9446 -0.5710 N 0 0 0 0 0 0 -7.6751 -0.9139 -0.4109 C 0 0 1 0 0 0 -8.1680 0.5474 -0.5233 C 0 0 0 0 0 0 -8.3239 -1.7388 -1.4551 C 0 0 0 0 0 0 -8.8336 -2.3910 -2.2634 N 0 0 0 0 0 0 -7.9919 -1.4869 1.0076 C 0 0 0 0 0 0 -9.5000 -1.5384 1.3273 C 0 0 0 0 0 0 -7.3821 -2.8865 1.2458 C 0 0 0 0 0 0 -1.2825 -1.2715 2.0941 N 0 0 0 0 0 0 2.8734 -3.0409 -0.2862 H 0 0 0 0 0 0 2.8961 -2.2076 -1.8473 H 0 0 0 0 0 0 3.1996 -1.3028 -0.3569 H 0 0 0 0 0 0 -3.5207 -0.1319 -2.2085 H 0 0 0 0 0 0 -3.7867 -1.8623 -2.1576 H 0 0 0 0 0 0 -5.6901 -1.2608 0.2258 H 0 0 0 0 0 0 -7.9006 0.9901 -1.4831 H 0 0 0 0 0 0 -9.2538 0.6108 -0.4603 H 0 0 0 0 0 0 -7.7482 1.1786 0.2598 H 0 0 0 0 0 0 -7.5418 -0.8193 1.7444 H 0 0 0 0 0 0 -10.0441 -2.1595 0.6143 H 0 0 0 0 0 0 -9.6768 -1.9548 2.3196 H 0 0 0 0 0 0 -9.9557 -0.5489 1.3228 H 0 0 0 0 0 0 -7.7614 -3.6137 0.5262 H 0 0 0 0 0 0 -6.2946 -2.8893 1.1767 H 0 0 0 0 0 0 -7.6303 -3.2575 2.2409 H 0 0 0 0 0 0 -0.5823 -1.5964 2.7625 H 0 0 0 0 0 0 -1.4346 -0.2807 2.2696 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 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 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 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 2 0 0 0 11 13 1 0 0 0 13 14 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 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02637813 > 14_R_13_16_18_15 > 21.5708 > 7.40081e-05 > 1 > 14_R_13_16_18_15 > 14_R_13_16_18_15 > ZINC02637813-706 $$$$ ZINC02638912 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -1.8264 10.0520 2.6850 C 0 0 0 0 0 0 -1.0540 8.8553 2.1722 C 0 0 0 0 0 0 -1.4755 8.1877 1.0058 C 0 0 0 0 0 0 -0.7689 7.0593 0.5493 C 0 0 0 0 0 0 0.3585 6.5874 1.2536 C 0 0 0 0 0 0 0.7875 7.2548 2.4312 C 0 0 0 0 0 0 0.0728 8.3879 2.8788 C 0 0 0 0 0 0 1.9782 6.7773 3.2450 C 0 0 0 0 0 0 1.2125 5.1412 0.5807 S 0 0 0 0 0 0 2.6658 5.2937 0.7542 O 0 0 0 0 0 0 0.6799 4.8584 -0.7630 O 0 0 0 0 0 0 0.7167 3.8542 1.5827 N 0 0 2 0 0 0 -0.6966 3.5198 1.6180 C 0 0 1 0 0 0 -1.2531 4.1022 0.8837 H 0 0 0 0 0 0 -0.9000 2.0150 1.3679 C 0 0 0 0 0 0 -0.5230 1.6122 -0.0695 C 0 0 0 0 0 0 -0.4004 0.1017 -0.2331 C 0 0 0 0 0 0 -1.3564 -0.6457 -0.0644 O 0 0 0 0 0 0 0.7857 -0.3777 -0.5850 N 0 0 0 0 0 0 -1.1848 3.9289 3.0069 C 0 0 0 0 0 0 -0.2942 4.3825 3.7686 O 0 0 0 0 0 0 -2.5699 9.7276 3.4137 H 0 0 0 0 0 0 -1.1592 10.7662 3.1678 H 0 0 0 0 0 0 -2.3410 10.5638 1.8717 H 0 0 0 0 0 0 -2.3477 8.5241 0.4654 H 0 0 0 0 0 0 -1.0977 6.5403 -0.3382 H 0 0 0 0 0 0 0.3800 8.8884 3.7852 H 0 0 0 0 0 0 2.9114 7.0318 2.7433 H 0 0 0 0 0 0 1.9864 7.2306 4.2358 H 0 0 0 0 0 0 1.9467 5.6977 3.3900 H 0 0 0 0 0 0 0.7864 4.1586 2.5771 H 0 0 0 0 0 0 -1.9415 1.7486 1.5573 H 0 0 0 0 0 0 -0.3111 1.4496 2.0917 H 0 0 0 0 0 0 0.4171 2.0835 -0.3569 H 0 0 0 0 0 0 -1.2747 1.9860 -0.7646 H 0 0 0 0 0 0 1.5650 0.2543 -0.6794 H 0 0 0 0 0 0 0.8846 -1.3737 -0.6782 H 0 0 0 0 0 0 -2.3958 3.8071 3.2703 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC02638912 > 13_S_12_20_15_14 > -81.384 > 9.87366e-05 > 1 > 12_S_9_13_31 > 13_S_12_20_15_14 > 12_S_9_13_31 > 13_S_12_20_15_14 > ZINC02638912-707 $$$$ ZINC02638913 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -1.8487 4.8658 -0.7424 C 0 0 0 0 0 0 -0.7560 3.8370 -0.5433 C 0 0 0 0 0 0 0.4472 4.1936 0.0966 C 0 0 0 0 0 0 1.4681 3.2376 0.2543 C 0 0 0 0 0 0 1.2968 1.9225 -0.2260 C 0 0 0 0 0 0 0.0835 1.5554 -0.8677 C 0 0 0 0 0 0 -0.9349 2.5222 -1.0187 C 0 0 0 0 0 0 -0.1474 0.1605 -1.4247 C 0 0 0 0 0 0 2.6802 0.7777 -0.0293 S 0 0 0 0 0 0 3.6919 1.4166 0.8261 O 0 0 0 0 0 0 2.1426 -0.5460 0.3225 O 0 0 0 0 0 0 3.2951 0.6793 -1.6217 N 0 0 1 0 0 0 4.0221 1.8251 -2.1414 C 0 0 2 0 0 0 3.9858 2.6604 -1.4421 H 0 0 0 0 0 0 3.4975 2.2478 -3.5268 C 0 0 0 0 0 0 2.0402 2.7534 -3.5371 C 0 0 0 0 0 0 1.5711 3.2972 -4.8879 C 0 0 0 0 0 0 0.4330 3.7307 -5.0250 O 0 0 0 0 0 0 2.4180 3.2916 -5.9116 N 0 0 0 0 0 0 5.4778 1.3783 -2.2668 C 0 0 0 0 0 0 5.7018 0.1910 -1.9287 O 0 0 0 0 0 0 -2.8302 4.4221 -0.5748 H 0 0 0 0 0 0 -1.7333 5.7031 -0.0538 H 0 0 0 0 0 0 -1.8144 5.2515 -1.7619 H 0 0 0 0 0 0 0.6012 5.2000 0.4576 H 0 0 0 0 0 0 2.3975 3.5134 0.7306 H 0 0 0 0 0 0 -1.8549 2.2584 -1.5198 H 0 0 0 0 0 0 -0.3059 -0.5503 -0.6136 H 0 0 0 0 0 0 -1.0202 0.1306 -2.0763 H 0 0 0 0 0 0 0.7088 -0.1739 -2.0112 H 0 0 0 0 0 0 4.1274 0.0492 -1.5967 H 0 0 0 0 0 0 4.1510 3.0399 -3.8969 H 0 0 0 0 0 0 3.6076 1.4099 -4.2173 H 0 0 0 0 0 0 1.3724 1.9397 -3.2612 H 0 0 0 0 0 0 1.9107 3.5368 -2.7903 H 0 0 0 0 0 0 3.3541 2.9366 -5.7771 H 0 0 0 0 0 0 2.1071 3.6507 -6.7974 H 0 0 0 0 0 0 6.2940 2.1783 -2.7667 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC02638913 > 13_R_12_20_15_14 > -81.0391 > 6.49549e-05 > 1 > 12_R_9_13_31 > 13_R_12_20_15_14 > 12_R_9_13_31 > 13_R_12_20_15_14 > ZINC02638913-708 $$$$ ZINC02640896 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.3123 1.3212 -0.2352 C 0 0 0 0 0 0 0.2329 0.3655 0.2909 C 0 0 1 0 0 0 -0.6926 0.9353 0.4006 H 0 0 0 0 0 0 -0.0194 -0.7749 -0.7130 C 0 0 0 0 0 0 -0.6292 -0.5708 -1.7545 O 0 0 0 0 0 0 0.4673 -1.9813 -0.4390 N 0 0 0 0 0 0 0.6613 -0.1515 1.5535 O 0 0 0 0 0 0 -0.2373 -0.5956 2.4637 C 0 0 0 0 0 0 -1.4527 -0.6140 2.2745 O 0 0 0 0 0 0 0.4057 -1.0862 3.7181 C 0 0 0 0 0 0 1.8104 -1.0416 3.9069 C 0 0 0 0 0 0 2.3852 -1.5120 5.1055 C 0 0 0 0 0 0 1.5602 -2.0310 6.1211 C 0 0 0 0 0 0 0.1638 -2.0736 5.9520 C 0 0 0 0 0 0 -0.4095 -1.6049 4.7524 C 0 0 0 0 0 0 2.2935 -2.6321 7.6434 S 0 0 0 0 0 0 3.6245 -2.0259 7.7931 O 0 0 0 0 0 0 1.2906 -2.5436 8.7145 O 0 0 0 0 0 0 2.5390 -4.3098 7.3191 N 0 0 0 0 0 0 1.4159 -5.2500 7.3040 C 0 0 0 0 0 0 1.7313 -6.2224 6.1648 C 0 0 0 0 0 0 3.2555 -6.1980 6.0794 C 0 0 0 0 0 0 3.6118 -4.7516 6.4272 C 0 0 0 0 0 0 2.2662 0.8101 -0.3676 H 0 0 0 0 0 0 1.0236 1.7420 -1.1994 H 0 0 0 0 0 0 1.4677 2.1512 0.4537 H 0 0 0 0 0 0 0.9851 -2.1252 0.4120 H 0 0 0 0 0 0 0.2977 -2.7222 -1.0995 H 0 0 0 0 0 0 2.4621 -0.6399 3.1440 H 0 0 0 0 0 0 3.4545 -1.4729 5.2575 H 0 0 0 0 0 0 -0.4583 -2.4598 6.7467 H 0 0 0 0 0 0 -1.4841 -1.6391 4.6321 H 0 0 0 0 0 0 1.3748 -5.7600 8.2675 H 0 0 0 0 0 0 0.4655 -4.7361 7.1570 H 0 0 0 0 0 0 1.3024 -5.8504 5.2333 H 0 0 0 0 0 0 1.3324 -7.2218 6.3421 H 0 0 0 0 0 0 3.6329 -6.5042 5.1033 H 0 0 0 0 0 0 3.6779 -6.8698 6.8282 H 0 0 0 0 0 0 3.6201 -4.1293 5.5321 H 0 0 0 0 0 0 4.5827 -4.6572 6.9163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 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 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02640896 > 2_S_7_4_1_3 > -24.3468 > 7.41917e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC02640896-709 $$$$ ZINC02641242 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.3405 0.6090 3.0344 C 0 0 0 0 0 0 -1.4317 1.3496 2.2506 C 0 0 0 0 0 0 -0.2063 1.8038 2.8011 C 0 0 0 0 0 0 0.0903 1.5039 4.1511 C 0 0 0 0 0 0 -0.8210 0.7638 4.9282 C 0 0 0 0 0 0 -2.0351 0.3144 4.3773 C 0 0 0 0 0 0 -0.4370 0.3897 6.6371 S 0 0 0 0 0 0 -1.2056 -0.7822 7.0760 O 0 0 0 0 0 0 1.0186 0.4611 6.8158 O 0 0 0 0 0 0 -1.0741 1.7310 7.4605 N 0 0 0 0 0 0 0.7758 2.5903 2.0036 C 0 0 0 0 0 0 1.7947 3.0886 2.4807 O 0 0 0 0 0 0 0.4366 2.6891 0.7102 O 0 0 0 0 0 0 1.2661 3.4309 -0.1792 C 0 0 0 0 0 0 0.7044 3.3424 -1.5993 C 0 0 0 0 0 0 0.9832 4.2066 -2.4263 O 0 0 0 0 0 0 -0.0814 2.2932 -1.8820 N 0 0 0 0 0 0 -0.7105 2.0261 -3.1690 C 0 0 0 0 0 0 -2.0585 2.7679 -3.2734 C 0 0 0 0 0 0 -2.7824 2.4379 -4.5887 C 0 0 0 0 0 0 -2.9733 0.9224 -4.7578 C 0 0 0 0 0 0 -1.6297 0.1826 -4.6612 C 0 0 0 0 0 0 -0.9068 0.5079 -3.3440 C 0 0 0 0 0 0 -3.2730 0.2680 2.6074 H 0 0 0 0 0 0 -1.6934 1.5683 1.2250 H 0 0 0 0 0 0 1.0180 1.8325 4.5991 H 0 0 0 0 0 0 -2.7216 -0.2519 4.9907 H 0 0 0 0 0 0 -0.4500 2.5227 7.3247 H 0 0 0 0 0 0 -1.1409 1.4922 8.4473 H 0 0 0 0 0 0 2.2845 3.0384 -0.1814 H 0 0 0 0 0 0 1.3109 4.4783 0.1253 H 0 0 0 0 0 0 -0.2537 1.6494 -1.1252 H 0 0 0 0 0 0 -0.0532 2.3793 -3.9675 H 0 0 0 0 0 0 -2.6987 2.5005 -2.4317 H 0 0 0 0 0 0 -1.8972 3.8453 -3.2086 H 0 0 0 0 0 0 -2.2069 2.8305 -5.4284 H 0 0 0 0 0 0 -3.7493 2.9415 -4.6174 H 0 0 0 0 0 0 -3.4459 0.7120 -5.7182 H 0 0 0 0 0 0 -3.6551 0.5497 -3.9919 H 0 0 0 0 0 0 -0.9964 0.4633 -5.5042 H 0 0 0 0 0 0 -1.7902 -0.8931 -4.7423 H 0 0 0 0 0 0 0.0590 0.0009 -3.3247 H 0 0 0 0 0 0 -1.4855 0.1064 -2.5109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 28 1 0 0 0 10 29 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 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 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02641242 > -32.7821 > 9.13757e-05 > 1 > ZINC02641242-710 $$$$ ZINC02641636 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0636 1.3114 7.2597 C 0 0 0 0 0 0 0.6016 0.5736 6.0508 C 0 0 0 0 0 0 -0.1931 -0.3970 5.4041 C 0 0 0 0 0 0 0.3091 -1.0869 4.2828 C 0 0 0 0 0 0 1.6044 -0.8003 3.8098 C 0 0 0 0 0 0 2.4081 0.1569 4.4592 C 0 0 0 0 0 0 1.9039 0.8464 5.5798 C 0 0 0 0 0 0 2.2320 -1.6605 2.3658 S 0 0 0 0 0 0 1.5572 -2.9614 2.2625 O 0 0 0 0 0 0 3.6994 -1.5764 2.3562 O 0 0 0 0 0 0 1.6665 -0.6999 1.0500 N 0 0 1 0 0 0 0.2429 -0.7374 0.7078 C 0 0 0 0 0 0 -0.2066 0.7146 0.8263 C 0 0 1 0 0 0 -0.3764 0.9661 1.8752 H 0 0 0 0 0 0 1.0020 1.4782 0.3074 C 0 0 0 0 0 0 2.1929 0.6701 0.8546 C 0 0 2 0 0 0 2.4676 1.0834 1.8245 H 0 0 0 0 0 0 3.4336 0.7627 -0.0439 C 0 0 0 0 0 0 3.6386 1.7440 -0.7477 O 0 0 0 0 0 0 4.2836 -0.2531 -0.0232 N 0 0 0 0 0 0 -1.3750 0.9845 0.0838 O 0 0 0 0 0 0 0.3189 0.7737 8.1732 H 0 0 0 0 0 0 0.4847 2.3153 7.3239 H 0 0 0 0 0 0 -1.0216 1.4063 7.2095 H 0 0 0 0 0 0 -1.1860 -0.6203 5.7686 H 0 0 0 0 0 0 -0.2878 -1.8385 3.7869 H 0 0 0 0 0 0 3.4057 0.3563 4.0951 H 0 0 0 0 0 0 2.5221 1.5805 6.0775 H 0 0 0 0 0 0 -0.3187 -1.4095 1.3573 H 0 0 0 0 0 0 0.1450 -1.1008 -0.3166 H 0 0 0 0 0 0 1.0032 1.4805 -0.7847 H 0 0 0 0 0 0 1.0146 2.5168 0.6388 H 0 0 0 0 0 0 4.1143 -1.0098 0.6351 H 0 0 0 0 0 0 5.1017 -0.2270 -0.6065 H 0 0 0 0 0 0 -2.0913 0.4741 0.4308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02641636 > 13_R_21_12_15_14 > 16_R_11_18_15_17 > -56.5638 > 5.76341e-05 > 1 > 11_S_8_16_12 > 13_R_21_12_15_14 > 16_R_11_18_15_17 > 11_S_8_16_12 > 13_R_21_12_15_14 > 16_R_11_18_15_17 > ZINC02641636-711 $$$$ ZINC02642670 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.5197 3.8888 0.1070 C 0 0 0 0 0 0 -0.8235 2.5169 0.2133 C 0 0 0 0 0 0 0.1679 1.5501 -0.0479 C 0 0 0 0 0 0 1.4867 1.9607 -0.3802 C 0 0 0 0 0 0 1.7853 3.3305 -0.4876 C 0 0 0 0 0 0 0.7790 4.2881 -0.2631 C 0 0 0 0 0 0 1.1576 6.0323 -0.4393 S 0 0 0 0 0 0 0.5626 6.7415 0.7008 O 0 0 0 0 0 0 2.5866 6.1871 -0.7560 O 0 0 0 0 0 0 0.2661 6.5213 -1.8364 N 0 0 2 0 0 0 -1.1601 6.8372 -1.7773 C 0 0 0 0 0 0 -1.4762 7.3533 -3.1775 C 0 0 2 0 0 0 -2.5173 7.1879 -3.4600 H 0 0 0 0 0 0 -0.5048 6.6065 -4.0883 C 0 0 0 0 0 0 0.7479 6.3699 -3.2223 C 0 0 2 0 0 0 1.4636 7.1728 -3.4058 H 0 0 0 0 0 0 1.4383 5.0322 -3.5219 C 0 0 0 0 0 0 0.8015 4.0051 -3.7522 O 0 0 0 0 0 0 2.7640 5.1172 -3.4217 O 0 0 0 0 0 0 3.5799 3.9646 -3.5897 C 0 0 0 0 0 0 4.9246 4.2079 -2.8994 C 0 0 0 0 0 0 5.9313 3.6096 -3.2579 O 0 0 0 0 0 0 4.9681 5.0768 -1.8923 N 0 0 0 0 0 0 -1.2044 8.7372 -3.2016 O 0 0 0 0 0 0 2.4863 1.0449 -0.6135 O 0 0 0 0 0 0 2.1970 -0.2720 -0.1569 C 0 0 0 0 0 0 0.7711 -0.6613 -0.5781 C 0 0 0 0 0 0 -0.1637 0.2181 0.0383 O 0 0 0 0 0 0 -1.2725 4.6356 0.3098 H 0 0 0 0 0 0 -1.8198 2.2012 0.4862 H 0 0 0 0 0 0 2.7851 3.6448 -0.7409 H 0 0 0 0 0 0 -1.7211 5.9240 -1.5783 H 0 0 0 0 0 0 -1.3826 7.5528 -0.9830 H 0 0 0 0 0 0 -0.9661 5.6656 -4.3924 H 0 0 0 0 0 0 -0.2814 7.1588 -5.0018 H 0 0 0 0 0 0 3.1315 3.0699 -3.1532 H 0 0 0 0 0 0 3.7375 3.7728 -4.6519 H 0 0 0 0 0 0 4.1246 5.5739 -1.6080 H 0 0 0 0 0 0 5.8487 5.2457 -1.4367 H 0 0 0 0 0 0 -0.4038 8.8804 -2.7152 H 0 0 0 0 0 0 2.3082 -0.3210 0.9273 H 0 0 0 0 0 0 2.9226 -0.9621 -0.5876 H 0 0 0 0 0 0 0.5498 -1.6837 -0.2715 H 0 0 0 0 0 0 0.6617 -0.6179 -1.6628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 31 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 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02642670 > 12_S_24_11_14_13 > 15_R_10_17_14_16 > -57.3451 > 8.66446e-05 > 1 > 10_R_7_15_11 > 12_S_24_11_14_13 > 15_R_10_17_14_16 > 10_R_7_15_11 > 12_S_24_11_14_13 > 15_R_10_17_14_16 > ZINC02642670-712 $$$$ ZINC02642692 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.9469 2.8529 1.1310 C 0 0 0 0 0 0 10.2914 3.0340 0.7491 C 0 0 0 0 0 0 10.6229 3.1235 -0.6159 C 0 0 0 0 0 0 9.6233 3.0417 -1.6044 C 0 0 0 0 0 0 8.2790 2.8619 -1.2210 C 0 0 0 0 0 0 7.9385 2.7667 0.1461 C 0 0 0 0 0 0 6.4905 2.5651 0.5501 C 0 0 0 0 0 0 6.0729 1.0864 0.4736 C 0 0 0 0 0 0 4.6877 0.8895 0.8882 N 0 0 0 0 0 0 3.6241 1.1746 0.1275 C 0 0 0 0 0 0 3.7291 1.6572 -0.9979 O 0 0 0 0 0 0 2.2394 0.8795 0.7268 C 0 0 0 0 0 0 1.3420 2.1358 0.7458 C 0 0 0 0 0 0 0.2997 1.9288 -0.3539 C 0 0 0 0 0 0 0.0739 0.4207 -0.3640 C 0 0 0 0 0 0 1.4614 -0.1717 -0.0988 C 0 0 0 0 0 0 12.3340 3.3700 -1.0817 S 0 0 0 0 0 0 13.1644 2.3272 -0.4664 O 0 0 0 0 0 0 12.3994 3.6508 -2.5217 O 0 0 0 0 0 0 12.7274 4.8275 -0.3021 N 0 0 0 0 0 0 8.6964 2.7804 2.1797 H 0 0 0 0 0 0 11.0757 3.1023 1.4893 H 0 0 0 0 0 0 9.8917 3.1144 -2.6486 H 0 0 0 0 0 0 7.5103 2.7950 -1.9788 H 0 0 0 0 0 0 5.8603 3.1705 -0.1038 H 0 0 0 0 0 0 6.3392 2.9492 1.5595 H 0 0 0 0 0 0 6.7157 0.4848 1.1167 H 0 0 0 0 0 0 6.2094 0.7080 -0.5417 H 0 0 0 0 0 0 4.5227 0.4877 1.7975 H 0 0 0 0 0 0 2.3597 0.5219 1.7502 H 0 0 0 0 0 0 1.8949 3.0657 0.5987 H 0 0 0 0 0 0 0.8446 2.2125 1.7133 H 0 0 0 0 0 0 0.7111 2.2460 -1.3140 H 0 0 0 0 0 0 -0.6168 2.4937 -0.1802 H 0 0 0 0 0 0 -0.6075 0.1456 0.4424 H 0 0 0 0 0 0 -0.3605 0.0681 -1.3004 H 0 0 0 0 0 0 1.3926 -1.1271 0.4219 H 0 0 0 0 0 0 1.9538 -0.3688 -1.0535 H 0 0 0 0 0 0 13.7398 4.9273 -0.3173 H 0 0 0 0 0 0 12.2856 5.5921 -0.8071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC02642692 > -7.54259 > 6.3979e-05 > 1 > ZINC02642692-713 $$$$ ZINC02643003 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.2683 3.0998 0.2616 C 0 0 0 0 0 0 -2.4371 3.8573 0.0427 C 0 0 0 0 0 0 -3.6871 3.2132 -0.0172 C 0 0 0 0 0 0 -3.7768 1.8160 0.1237 C 0 0 0 0 0 0 -2.6078 1.0601 0.3454 C 0 0 0 0 0 0 -1.3434 1.6923 0.4156 C 0 0 0 0 0 0 -0.1277 0.8592 0.6511 C 0 0 0 0 0 0 -0.1680 -0.3447 0.9041 O 0 0 0 0 0 0 1.0130 1.5585 0.5478 O 0 0 0 0 0 0 2.2570 0.9044 0.7794 C 0 0 0 0 0 0 3.4030 1.8825 0.5140 C 0 0 0 0 0 0 4.5135 1.6974 0.9942 O 0 0 0 0 0 0 3.1628 2.9360 -0.2607 N 0 0 0 0 0 0 -5.1720 4.1785 -0.2894 S 0 0 0 0 0 0 -4.7897 5.4421 -0.9371 O 0 0 0 0 0 0 -6.1896 3.3048 -0.8918 O 0 0 0 0 0 0 -5.7036 4.5615 1.3177 N 0 0 0 0 0 0 -6.3898 3.5356 2.1283 C 0 0 0 0 0 0 -5.4528 2.9359 3.1928 C 0 0 0 0 0 0 -4.8087 4.0329 4.0490 C 0 0 0 0 0 0 -4.0739 5.0300 3.1452 C 0 0 0 0 0 0 -5.0194 5.6217 2.0840 C 0 0 0 0 0 0 -0.3205 3.6151 0.3146 H 0 0 0 0 0 0 -2.3870 4.9302 -0.0760 H 0 0 0 0 0 0 -4.7430 1.3357 0.0640 H 0 0 0 0 0 0 -2.6858 -0.0131 0.4569 H 0 0 0 0 0 0 2.3161 0.5504 1.8104 H 0 0 0 0 0 0 2.3749 0.0416 0.1211 H 0 0 0 0 0 0 2.2370 3.0662 -0.6363 H 0 0 0 0 0 0 3.9150 3.5802 -0.4435 H 0 0 0 0 0 0 -7.2507 3.9986 2.6117 H 0 0 0 0 0 0 -6.7907 2.7511 1.4852 H 0 0 0 0 0 0 -4.6751 2.3406 2.7153 H 0 0 0 0 0 0 -6.0118 2.2488 3.8291 H 0 0 0 0 0 0 -4.1169 3.5934 4.7683 H 0 0 0 0 0 0 -5.5759 4.5510 4.6258 H 0 0 0 0 0 0 -3.2318 4.5350 2.6621 H 0 0 0 0 0 0 -3.6488 5.8335 3.7477 H 0 0 0 0 0 0 -4.4736 6.2832 1.4101 H 0 0 0 0 0 0 -5.7768 6.2406 2.5665 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC02643003 > -29.6387 > 6.56865e-05 > 1 > ZINC02643003-714 $$$$ ZINC02646184 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 0.7535 2.0347 1.8071 C 0 0 0 0 0 0 2.1557 1.6174 2.2149 C 0 0 0 0 0 0 2.3395 0.3587 2.8240 C 0 0 0 0 0 0 3.6134 -0.0525 3.2612 C 0 0 0 0 0 0 4.7412 0.7874 3.0998 C 0 0 0 0 0 0 4.5527 2.0403 2.4726 C 0 0 0 0 0 0 3.2807 2.4614 2.0352 C 0 0 0 0 0 0 3.1725 4.0899 1.2538 S 0 0 0 0 0 0 2.1709 4.0660 0.1760 O 0 0 0 0 0 0 4.5339 4.5640 0.9517 O 0 0 0 0 0 0 2.5664 5.1020 2.4841 N 0 0 2 0 0 0 3.3634 5.2615 3.6884 C 0 0 1 0 0 0 4.3388 4.7881 3.5766 H 0 0 0 0 0 0 3.5337 6.7527 4.0270 C 0 0 0 0 0 0 4.4026 7.4839 2.9873 C 0 0 0 0 0 0 4.2988 8.9994 3.1119 C 0 0 0 0 0 0 4.6760 9.5916 4.1159 O 0 0 0 0 0 0 3.7972 9.6617 2.0775 N 0 0 0 0 0 0 2.6060 4.5192 4.7881 C 0 0 0 0 0 0 1.5020 4.0338 4.4342 O 0 0 0 0 0 0 6.1411 0.4025 3.6064 C 0 0 0 0 0 0 6.1792 -0.9941 4.2634 C 0 0 0 0 0 0 7.1347 0.3962 2.4278 C 0 0 0 0 0 0 6.5995 1.4309 4.6595 C 0 0 0 0 0 0 0.6414 1.9977 0.7238 H 0 0 0 0 0 0 0.0022 1.3830 2.2520 H 0 0 0 0 0 0 0.5371 3.0483 2.1452 H 0 0 0 0 0 0 1.4922 -0.2907 2.9854 H 0 0 0 0 0 0 3.6895 -1.0139 3.7432 H 0 0 0 0 0 0 5.3863 2.7122 2.3416 H 0 0 0 0 0 0 1.7653 4.6184 2.9437 H 0 0 0 0 0 0 2.5492 7.2173 4.0998 H 0 0 0 0 0 0 3.9866 6.8560 5.0147 H 0 0 0 0 0 0 5.4446 7.1869 3.1058 H 0 0 0 0 0 0 4.1147 7.1841 1.9794 H 0 0 0 0 0 0 3.4575 9.1473 1.2802 H 0 0 0 0 0 0 3.7060 10.6600 2.1540 H 0 0 0 0 0 0 5.8795 -1.7758 3.5648 H 0 0 0 0 0 0 7.1829 -1.2408 4.6102 H 0 0 0 0 0 0 5.5222 -1.0442 5.1327 H 0 0 0 0 0 0 7.2238 1.3774 1.9615 H 0 0 0 0 0 0 8.1343 0.1051 2.7511 H 0 0 0 0 0 0 6.8202 -0.3048 1.6540 H 0 0 0 0 0 0 5.8939 1.4809 5.4908 H 0 0 0 0 0 0 7.5767 1.1791 5.0713 H 0 0 0 0 0 0 6.6743 2.4377 4.2481 H 0 0 0 0 0 0 3.1311 4.4305 5.9137 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 21 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 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 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 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M CHG 1 47 -1 M END > ZINC02646184 > 12_S_11_19_14_13 > -85.6282 > 8.8569e-05 > 1 > 11_S_8_12_31 > 12_S_11_19_14_13 > 11_S_8_12_31 > 12_S_11_19_14_13 > ZINC02646184-715 $$$$ ZINC02647570 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 13.4640 -3.6111 -2.9292 C 0 0 0 0 0 0 12.3238 -3.0140 -2.1324 C 0 0 0 0 0 0 11.3581 -3.9837 -1.4854 C 0 0 0 0 0 0 11.4867 -5.2086 -1.5889 O 0 0 0 0 0 0 10.3566 -3.3869 -0.7918 N 0 0 0 0 0 0 10.2325 -1.9802 -0.6743 C 0 0 0 0 0 0 11.0848 -1.1702 -1.2413 N 0 0 0 0 0 0 12.1984 -1.7446 -2.0217 N 0 0 0 0 0 0 8.7966 -1.4569 0.3274 S 0 0 0 0 0 0 8.9788 0.3521 0.2616 C 0 0 0 0 0 0 7.8641 1.1032 0.9841 C 0 0 0 0 0 0 8.1195 2.1181 1.6260 O 0 0 0 0 0 0 6.6226 0.6178 0.8735 N 0 0 0 0 0 0 5.4530 1.2078 1.5036 C 0 0 0 0 0 0 4.2597 0.2715 1.4481 C 0 0 0 0 0 0 4.3985 -1.0862 1.8448 C 0 0 0 0 0 0 3.2967 -1.9706 1.7953 C 0 0 0 0 0 0 2.0688 -1.4612 1.3456 C 0 0 0 0 0 0 1.9282 -0.1432 0.9641 C 0 0 0 0 0 0 3.0055 0.7559 1.0038 C 0 0 0 0 0 0 0.6478 0.0840 0.5771 O 0 0 0 0 0 0 -0.0225 -1.1412 0.7299 C 0 0 0 0 0 0 0.8812 -2.1033 1.2107 O 0 0 0 0 0 0 9.4250 -4.2411 -0.1784 N 0 0 0 0 0 0 13.0737 -4.2199 -3.7448 H 0 0 0 0 0 0 14.0938 -2.8281 -3.3518 H 0 0 0 0 0 0 14.0793 -4.2430 -2.2886 H 0 0 0 0 0 0 8.9992 0.6785 -0.7785 H 0 0 0 0 0 0 9.9381 0.6286 0.7010 H 0 0 0 0 0 0 6.4815 -0.2227 0.3339 H 0 0 0 0 0 0 5.2214 2.1543 1.0121 H 0 0 0 0 0 0 5.6667 1.4378 2.5494 H 0 0 0 0 0 0 5.3523 -1.4527 2.1967 H 0 0 0 0 0 0 3.3904 -3.0037 2.0957 H 0 0 0 0 0 0 2.8697 1.7834 0.6998 H 0 0 0 0 0 0 -0.4217 -1.4627 -0.2328 H 0 0 0 0 0 0 -0.8427 -1.0233 1.4391 H 0 0 0 0 0 0 9.6209 -5.1877 -0.5075 H 0 0 0 0 0 0 9.5755 -4.2253 0.8279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC02647570 > 29.5813 > 0.000119637 > 1 > ZINC02647570-716 $$$$ ZINC02649912 3D Structure written by MMmdl. 48 48 0 0 1 0 999 V2000 3.5420 5.7536 1.9636 C 0 0 0 0 0 0 2.2072 6.2107 1.3526 C 0 0 0 0 0 0 2.0160 7.7216 1.5435 C 0 0 0 0 0 0 2.0635 5.8338 -0.1412 C 0 0 0 0 0 0 2.1297 4.4084 -0.4041 N 0 0 0 0 0 0 1.0482 3.5460 -0.2113 C 0 0 0 0 0 0 1.1422 2.2086 -0.4746 C 0 0 0 0 0 0 2.3993 1.6307 -0.9723 C 0 0 0 0 0 0 2.5982 0.4579 -1.2865 O 0 0 0 0 0 0 3.4350 2.5397 -1.1292 N 0 0 0 0 0 0 4.3142 2.1720 -1.4494 H 0 0 0 0 0 0 3.3673 3.8961 -0.8685 C 0 0 0 0 0 0 4.3702 4.5840 -1.0531 O 0 0 0 0 0 0 0.0514 1.3551 -0.2529 N 0 0 0 0 0 0 -0.9682 1.2813 -1.3154 C 0 0 0 0 0 0 -0.5999 0.2413 -2.3835 C 0 0 0 0 0 0 -0.5567 -1.0399 -1.7858 O 0 0 0 0 0 0 -0.0697 -2.0448 -2.6550 C 0 0 0 0 0 0 -0.0343 0.7214 0.9436 C 0 0 0 0 0 0 0.8728 0.8020 1.7769 O 0 0 0 0 0 0 -1.3290 -0.0127 1.3076 C 0 0 0 0 0 0 -1.3447 -0.5977 2.7358 C 0 0 0 0 0 0 -2.7093 -1.1808 3.0937 C 0 0 0 0 0 0 -3.6940 -0.8535 2.3939 O 0 0 0 0 0 0 -0.1371 4.0893 0.2758 N 0 0 0 0 0 0 3.6298 6.0685 3.0036 H 0 0 0 0 0 0 3.6339 4.6672 1.9519 H 0 0 0 0 0 0 4.3912 6.1645 1.4165 H 0 0 0 0 0 0 1.4143 5.7130 1.9117 H 0 0 0 0 0 0 1.0482 8.0483 1.1617 H 0 0 0 0 0 0 2.0599 7.9944 2.5984 H 0 0 0 0 0 0 2.7882 8.2875 1.0213 H 0 0 0 0 0 0 2.8053 6.3428 -0.7586 H 0 0 0 0 0 0 1.1020 6.1571 -0.5415 H 0 0 0 0 0 0 -1.9658 1.0695 -0.9327 H 0 0 0 0 0 0 -1.0553 2.2583 -1.7920 H 0 0 0 0 0 0 -1.3449 0.2457 -3.1803 H 0 0 0 0 0 0 0.3594 0.4879 -2.8401 H 0 0 0 0 0 0 0.9570 -1.8364 -2.9590 H 0 0 0 0 0 0 -0.0786 -3.0058 -2.1407 H 0 0 0 0 0 0 -0.6918 -2.1323 -3.5464 H 0 0 0 0 0 0 -2.1495 0.6993 1.2210 H 0 0 0 0 0 0 -1.5156 -0.8122 0.5910 H 0 0 0 0 0 0 -0.5942 -1.3816 2.8341 H 0 0 0 0 0 0 -1.1088 0.1687 3.4732 H 0 0 0 0 0 0 -0.7990 3.4353 0.6764 H 0 0 0 0 0 0 -0.0771 4.9505 0.7964 H 0 0 0 0 0 0 -2.7486 -1.9346 4.0880 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 12 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 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC02649912 > -38.817 > 5.39445e-05 > 1 > ZINC02649912-717 $$$$ ZINC02650198 3D Structure written by MMmdl. 50 50 0 0 1 0 999 V2000 2.2404 -5.6466 4.7811 C 0 0 0 0 0 0 2.1932 -4.4945 3.7708 C 0 0 0 0 0 0 0.9393 -4.5387 2.8872 C 0 0 0 0 0 0 0.8970 -3.3833 1.8727 C 0 0 0 0 0 0 -0.2705 -3.4380 1.0160 N 0 0 0 0 0 0 -0.3241 -4.1615 -0.1786 C 0 0 0 0 0 0 -1.4521 -4.1866 -0.9533 C 0 0 0 0 0 0 -2.6496 -3.4326 -0.5445 C 0 0 0 0 0 0 -3.7251 -3.3758 -1.1393 O 0 0 0 0 0 0 -2.5314 -2.7529 0.6582 N 0 0 0 0 0 0 -3.3362 -2.2324 0.9624 H 0 0 0 0 0 0 -1.4100 -2.7270 1.4648 C 0 0 0 0 0 0 -1.4530 -2.1024 2.5237 O 0 0 0 0 0 0 -1.4998 -4.9275 -2.1499 N 0 0 0 0 0 0 -1.4303 -6.4019 -2.0517 C 0 0 0 0 0 0 -2.7824 -7.1185 -2.2817 C 0 0 0 0 0 0 -2.5533 -8.6149 -2.5403 C 0 0 0 0 0 0 -3.7608 -6.9312 -1.1118 C 0 0 0 0 0 0 -1.3753 -4.2523 -3.3234 C 0 0 0 0 0 0 -1.3166 -3.0204 -3.3571 O 0 0 0 0 0 0 -1.2219 -5.0438 -4.6274 C 0 0 0 0 0 0 -1.1504 -4.1736 -5.8986 C 0 0 0 0 0 0 -0.9262 -5.0237 -7.1469 C 0 0 0 0 0 0 -0.7695 -6.2572 -7.0018 O 0 0 0 0 0 0 0.8217 -4.8504 -0.5680 N 0 0 0 0 0 0 2.2427 -6.6136 4.2770 H 0 0 0 0 0 0 3.1397 -5.5898 5.3948 H 0 0 0 0 0 0 1.3796 -5.6196 5.4501 H 0 0 0 0 0 0 3.0849 -4.5288 3.1436 H 0 0 0 0 0 0 2.2286 -3.5444 4.3058 H 0 0 0 0 0 0 0.8994 -5.4910 2.3561 H 0 0 0 0 0 0 0.0494 -4.5003 3.5174 H 0 0 0 0 0 0 0.9196 -2.4079 2.3626 H 0 0 0 0 0 0 1.7669 -3.3862 1.2175 H 0 0 0 0 0 0 -0.6813 -6.7877 -2.7434 H 0 0 0 0 0 0 -1.0566 -6.6949 -1.0698 H 0 0 0 0 0 0 -3.2600 -6.7122 -3.1736 H 0 0 0 0 0 0 -2.0753 -9.1010 -1.6895 H 0 0 0 0 0 0 -3.4938 -9.1303 -2.7370 H 0 0 0 0 0 0 -1.9166 -8.7667 -3.4135 H 0 0 0 0 0 0 -4.6730 -7.5070 -1.2699 H 0 0 0 0 0 0 -3.3239 -7.2527 -0.1663 H 0 0 0 0 0 0 -4.0648 -5.8929 -1.0072 H 0 0 0 0 0 0 -0.3051 -5.6299 -4.5685 H 0 0 0 0 0 0 -2.0466 -5.7454 -4.7366 H 0 0 0 0 0 0 -2.0718 -3.6069 -6.0287 H 0 0 0 0 0 0 -0.3354 -3.4536 -5.8312 H 0 0 0 0 0 0 1.7088 -4.6093 -0.1559 H 0 0 0 0 0 0 0.8827 -5.1453 -1.5345 H 0 0 0 0 0 0 -0.9049 -4.4157 -8.2364 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 12 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 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC02650198 > -32.9573 > 9.42694e-05 > 1 > ZINC02650198-718 $$$$ ZINC02651393 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -3.7178 3.5471 -0.5987 C 0 0 0 0 0 0 -2.5896 4.1205 0.2768 C 0 0 1 0 0 0 -2.7701 3.8205 1.3118 H 0 0 0 0 0 0 -1.1994 3.6097 -0.1030 C 0 0 0 0 0 0 -0.4529 4.3329 -0.7641 O 0 0 0 0 0 0 -0.9008 2.3694 0.3093 N 0 0 0 0 0 0 0.2732 1.5922 0.1216 C 0 0 0 0 0 0 1.4904 2.0980 -0.3957 C 0 0 0 0 0 0 2.6167 1.2583 -0.5454 C 0 0 0 0 0 0 2.5088 -0.0978 -0.1650 C 0 0 0 0 0 0 1.3048 -0.6053 0.3586 C 0 0 0 0 0 0 0.1772 0.2373 0.5090 C 0 0 0 0 0 0 -1.0356 -0.1833 1.0183 O 0 0 0 0 0 0 -1.1651 -1.5415 1.4145 C 0 0 0 0 0 0 3.8856 1.7875 -1.0865 N 0 3 0 0 0 0 4.8255 1.0093 -1.2163 O 0 0 0 0 0 0 3.9446 2.9770 -1.3789 O 0 5 0 0 0 0 -2.5782 5.5760 0.2211 N 0 0 0 0 0 0 -3.2934 6.3763 1.0064 C 0 0 0 0 0 0 -4.1110 5.9922 1.8278 O 0 0 0 0 0 0 -3.0400 7.6590 0.8317 N 0 0 0 0 0 0 -3.5940 3.8346 -1.6435 H 0 0 0 0 0 0 -3.7397 2.4579 -0.5553 H 0 0 0 0 0 0 -4.6926 3.9061 -0.2663 H 0 0 0 0 0 0 -1.6373 1.8793 0.7963 H 0 0 0 0 0 0 1.5868 3.1340 -0.6815 H 0 0 0 0 0 0 3.3587 -0.7569 -0.2713 H 0 0 0 0 0 0 1.2752 -1.6471 0.6383 H 0 0 0 0 0 0 -0.4687 -1.7919 2.2159 H 0 0 0 0 0 0 -2.1738 -1.7119 1.7909 H 0 0 0 0 0 0 -1.0093 -2.2192 0.5740 H 0 0 0 0 0 0 -1.8634 5.9444 -0.3896 H 0 0 0 0 0 0 -2.3706 7.9940 0.1623 H 0 0 0 0 0 0 -3.5650 8.2916 1.4138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02651393 > 2_S_18_4_1_3 > -72.9184 > 0.000146793 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC02651393-719 $$$$ ZINC02654027 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.1421 -0.7248 -0.0890 C 0 0 0 0 0 0 -0.0110 0.0797 -0.2116 C 0 0 0 0 0 0 0.1380 1.4780 -0.2129 C 0 0 0 0 0 0 1.4116 2.1078 -0.0857 C 0 0 0 0 0 0 2.5490 1.2887 0.0398 C 0 0 0 0 0 0 2.4117 -0.1143 0.0202 C 0 0 0 0 0 0 3.8845 -1.1240 0.1245 S 0 0 0 0 0 0 4.9323 -0.3536 0.8104 O 0 0 0 0 0 0 3.5056 -2.4643 0.5958 O 0 0 0 0 0 0 4.3674 -1.2808 -1.5267 N 0 0 0 0 0 0 3.5908 -2.1660 -2.4136 C 0 0 0 0 0 0 2.6613 -1.3595 -3.3390 C 0 0 0 0 0 0 3.4161 -0.3827 -4.0429 O 0 0 0 0 0 0 3.9838 0.5704 -3.1543 C 0 0 0 0 0 0 4.9803 -0.1236 -2.2059 C 0 0 0 0 0 0 1.3066 3.4886 -0.1264 N 0 0 0 0 0 0 -1.7595 2.5953 -0.5043 H 0 0 0 0 0 0 -0.0093 3.6699 -0.2705 C 0 0 0 0 0 0 -0.7279 2.5414 -0.3241 N 0 0 0 0 0 0 -0.6658 5.0141 -0.3759 C 0 0 0 0 0 0 -1.8216 5.1039 -1.3965 C 0 0 0 0 0 0 -3.0983 4.4546 -0.8694 C 0 0 0 0 0 0 -3.9667 5.2141 -0.3981 O 0 0 0 0 0 0 1.0668 -1.8034 -0.0820 H 0 0 0 0 0 0 -0.9972 -0.3511 -0.3031 H 0 0 0 0 0 0 3.5231 1.7371 0.1445 H 0 0 0 0 0 0 4.2890 -2.7445 -3.0184 H 0 0 0 0 0 0 3.0171 -2.8866 -1.8302 H 0 0 0 0 0 0 1.8547 -0.8825 -2.7814 H 0 0 0 0 0 0 2.1880 -2.0249 -4.0611 H 0 0 0 0 0 0 3.1956 1.0845 -2.6043 H 0 0 0 0 0 0 4.4986 1.3327 -3.7393 H 0 0 0 0 0 0 5.3716 0.5869 -1.4772 H 0 0 0 0 0 0 5.8361 -0.4780 -2.7803 H 0 0 0 0 0 0 -1.0267 5.2964 0.6141 H 0 0 0 0 0 0 0.0970 5.7456 -0.6402 H 0 0 0 0 0 0 -2.0473 6.1503 -1.5988 H 0 0 0 0 0 0 -1.5409 4.6512 -2.3468 H 0 0 0 0 0 0 -3.1635 3.2042 -0.9098 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC02654027 > -86.3404 > 9.22282e-05 > 1 > ZINC02654027-720 $$$$ ZINC02656340 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -8.4175 -4.6838 -2.7960 C 0 0 0 0 0 0 -7.3132 -3.8885 -3.1894 O 0 0 0 0 0 0 -6.6708 -4.3888 -4.3526 C 0 0 0 0 0 0 -5.4327 -3.5274 -4.6271 C 0 0 0 0 0 0 -4.4971 -3.6087 -3.5122 N 0 0 0 0 0 0 -3.6024 -4.5913 -3.3573 C 0 0 0 0 0 0 -3.4729 -5.4897 -4.1862 O 0 0 0 0 0 0 -2.9230 -4.4534 -2.2137 N 0 0 0 0 0 0 -1.9291 -5.2092 -1.7128 C 0 0 0 0 0 0 -1.4720 -6.2204 -2.2448 O 0 0 0 0 0 0 -1.3941 -4.7891 -0.3314 C 0 0 0 0 0 0 -0.8301 -3.4274 -0.2728 N 0 0 0 0 0 0 -1.6255 -2.3273 -0.2947 C 0 0 0 0 0 0 -2.8574 -2.3802 -0.3901 O 0 0 0 0 0 0 -0.9130 -1.0063 -0.2403 C 0 0 0 0 0 0 -1.6422 0.1953 -0.3968 C 0 0 0 0 0 0 -0.9812 1.4360 -0.3842 C 0 0 0 0 0 0 0.4139 1.4764 -0.2242 C 0 0 0 0 0 0 1.1430 0.2826 -0.0644 C 0 0 0 0 0 0 0.4952 -0.9795 -0.0492 C 0 0 0 0 0 0 1.2045 -2.2893 0.1155 C 0 0 0 0 0 0 0.5308 -3.3923 -0.0288 N 0 0 0 0 0 0 2.7332 -2.4494 0.5070 C 0 0 0 0 0 0 3.3547 -1.4304 0.8807 O 0 0 0 0 0 0 -8.1045 -5.7003 -2.5531 H 0 0 0 0 0 0 -8.8798 -4.2544 -1.9072 H 0 0 0 0 0 0 -9.1732 -4.7277 -3.5813 H 0 0 0 0 0 0 -7.3530 -4.3447 -5.2028 H 0 0 0 0 0 0 -6.3840 -5.4336 -4.2184 H 0 0 0 0 0 0 -5.7251 -2.4866 -4.7661 H 0 0 0 0 0 0 -4.9501 -3.8425 -5.5545 H 0 0 0 0 0 0 -4.6099 -2.9209 -2.7844 H 0 0 0 0 0 0 -3.1613 -3.6629 -1.6284 H 0 0 0 0 0 0 -0.6404 -5.5179 -0.0257 H 0 0 0 0 0 0 -2.1994 -4.8826 0.3980 H 0 0 0 0 0 0 -2.7136 0.1652 -0.5336 H 0 0 0 0 0 0 -1.5401 2.3523 -0.5055 H 0 0 0 0 0 0 0.9359 2.4218 -0.2232 H 0 0 0 0 0 0 2.2132 0.3650 0.0416 H 0 0 0 0 0 0 3.2117 -3.6054 0.4479 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC02656340 > 9.96675 > 0.000110332 > 1 > ZINC02656340-721 $$$$ ZINC02656418 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.1042 -0.0652 -0.3743 C 0 0 0 0 0 0 -0.2460 1.1633 -0.0544 C 0 0 0 0 0 0 -0.5179 1.6977 1.3383 C 0 0 0 0 0 0 -1.5235 2.6625 1.5449 C 0 0 0 0 0 0 -1.7776 3.1539 2.8397 C 0 0 0 0 0 0 -1.0286 2.6928 3.9436 C 0 0 0 0 0 0 -0.0271 1.7144 3.7324 C 0 0 0 0 0 0 0.2260 1.2237 2.4370 C 0 0 0 0 0 0 -1.3577 3.2285 5.2188 N 0 0 0 0 0 0 -0.6779 3.1787 6.3776 C 0 0 0 0 0 0 0.4156 2.6420 6.5318 O 0 0 0 0 0 0 -1.3446 3.8646 7.5709 C 0 0 0 0 0 0 -2.1310 5.4587 7.1593 S 0 0 0 0 0 0 -2.7796 5.9066 8.7987 C 0 0 0 0 0 0 -3.4642 7.2890 8.7731 C 0 0 1 0 0 0 -4.3142 7.2807 8.0901 H 0 0 0 0 0 0 -3.9413 7.7812 10.1286 C 0 0 0 0 0 0 -3.7072 7.0812 11.1292 O 0 0 0 0 0 0 -1.7582 8.3097 9.0254 H 0 0 0 0 0 0 -2.2605 8.2636 7.4239 H 0 0 0 0 0 0 -0.9076 -0.8752 0.3288 H 0 0 0 0 0 0 -2.1670 0.1725 -0.3205 H 0 0 0 0 0 0 -0.8954 -0.4366 -1.3777 H 0 0 0 0 0 0 0.8117 0.9116 -0.1433 H 0 0 0 0 0 0 -0.4343 1.9502 -0.7859 H 0 0 0 0 0 0 -2.1056 3.0261 0.7105 H 0 0 0 0 0 0 -2.5544 3.8923 2.9730 H 0 0 0 0 0 0 0.5575 1.3160 4.5477 H 0 0 0 0 0 0 0.9930 0.4764 2.2935 H 0 0 0 0 0 0 -2.2028 3.7763 5.2613 H 0 0 0 0 0 0 -2.0904 3.1867 7.9873 H 0 0 0 0 0 0 -0.5956 4.0256 8.3475 H 0 0 0 0 0 0 -3.4955 5.1477 9.1201 H 0 0 0 0 0 0 -1.9633 5.8885 9.5236 H 0 0 0 0 0 0 -4.3897 8.9475 10.1284 O 0 5 0 0 0 0 -2.5368 8.3455 8.3871 N 0 3 0 0 0 0 -3.0636 9.1894 8.5856 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 36 1 0 0 0 20 36 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC02656418 > 15_R_36_14_17_16 > -94.3624 > 0.000101172 > 1 > 15_R_36_14_17_16 > 15_R_36_14_17_16 > ZINC02656418-722 $$$$ ZINC02656419 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -7.2632 -3.9669 -1.3954 C 0 0 0 0 0 0 -6.3082 -4.5634 -0.3561 C 0 0 0 0 0 0 -5.1957 -3.6006 0.0106 C 0 0 0 0 0 0 -5.3640 -2.6962 1.0777 C 0 0 0 0 0 0 -4.3337 -1.7993 1.4199 C 0 0 0 0 0 0 -3.1163 -1.7977 0.6962 C 0 0 0 0 0 0 -2.9591 -2.7018 -0.3765 C 0 0 0 0 0 0 -3.9899 -3.5982 -0.7176 C 0 0 0 0 0 0 -2.0273 -0.9230 0.9650 N 0 0 0 0 0 0 -1.8286 -0.0659 1.9821 C 0 0 0 0 0 0 -2.6042 0.1151 2.9162 O 0 0 0 0 0 0 -0.5145 0.7168 1.9478 C 0 0 0 0 0 0 0.0048 1.2260 0.2738 S 0 0 0 0 0 0 1.5539 2.0854 0.6868 C 0 0 0 0 0 0 2.2146 2.6871 -0.5709 C 0 0 2 0 0 0 2.4726 1.8993 -1.2795 H 0 0 0 0 0 0 3.4596 3.5125 -0.2953 C 0 0 0 0 0 0 3.8108 3.6789 0.8858 O 0 0 0 0 0 0 0.5429 3.2329 -1.6322 H 0 0 0 0 0 0 1.1187 4.3644 -0.5332 H 0 0 0 0 0 0 -8.0563 -4.6715 -1.6461 H 0 0 0 0 0 0 -7.7319 -3.0565 -1.0206 H 0 0 0 0 0 0 -6.7357 -3.7163 -2.3161 H 0 0 0 0 0 0 -5.8736 -5.4886 -0.7368 H 0 0 0 0 0 0 -6.8608 -4.8349 0.5445 H 0 0 0 0 0 0 -6.2865 -2.6834 1.6399 H 0 0 0 0 0 0 -4.5100 -1.1214 2.2406 H 0 0 0 0 0 0 -2.0434 -2.7211 -0.9488 H 0 0 0 0 0 0 -3.8521 -4.2842 -1.5408 H 0 0 0 0 0 0 -1.2751 -0.9416 0.2944 H 0 0 0 0 0 0 0.2647 0.1019 2.3995 H 0 0 0 0 0 0 -0.6189 1.6038 2.5742 H 0 0 0 0 0 0 1.3467 2.8599 1.4281 H 0 0 0 0 0 0 2.2396 1.3801 1.1600 H 0 0 0 0 0 0 3.9282 4.0944 -1.2969 O 0 5 0 0 0 0 1.3516 3.6659 -1.2208 N 0 3 0 0 0 0 1.9708 4.0932 -1.9014 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 36 1 0 0 0 20 36 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC02656419 > 15_S_36_14_17_16 > -94.3235 > 9.67545e-05 > 1 > 15_S_36_14_17_16 > 15_S_36_14_17_16 > ZINC02656419-723 $$$$ ZINC02658925 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -8.0240 3.5404 1.0524 C 0 0 0 0 0 0 -9.2489 4.2372 1.0717 C 0 0 0 0 0 0 -10.2241 3.9609 0.0950 C 0 0 0 0 0 0 -9.9913 2.9892 -0.8972 C 0 0 0 0 0 0 -8.7663 2.2923 -0.9146 C 0 0 0 0 0 0 -7.7809 2.5667 0.0589 C 0 0 0 0 0 0 -6.4616 1.8189 0.0286 C 0 0 0 0 0 0 -5.4670 2.4486 -0.9614 C 0 0 0 0 0 0 -4.1884 1.7471 -0.9674 N 0 0 0 0 0 0 -3.9532 0.5755 -1.5740 C 0 0 0 0 0 0 -4.8297 -0.0384 -2.1774 O 0 0 0 0 0 0 -2.5316 0.0096 -1.4930 C 0 0 0 0 0 0 -1.7160 0.8442 -0.6707 O 0 0 0 0 0 0 -0.4248 0.5327 -0.4895 C 0 0 0 0 0 0 0.1118 -0.4511 -0.9960 O 0 0 0 0 0 0 0.2333 1.5498 0.3995 C 0 0 0 0 0 0 0.4026 2.9665 -0.1714 C 0 0 0 0 0 0 1.7646 3.0275 0.5301 C 0 0 0 0 0 0 1.7645 1.4944 0.5255 C 0 0 0 0 0 0 -11.7804 4.8446 0.1446 S 0 0 0 0 0 0 -11.5229 6.2900 0.1487 O 0 0 0 0 0 0 -12.7047 4.2340 -0.8196 O 0 0 0 0 0 0 -12.3836 4.4539 1.6841 N 0 0 0 0 0 0 -7.2759 3.7582 1.8013 H 0 0 0 0 0 0 -9.4517 4.9853 1.8246 H 0 0 0 0 0 0 -10.7498 2.7856 -1.6394 H 0 0 0 0 0 0 -8.5846 1.5486 -1.6784 H 0 0 0 0 0 0 -6.6573 0.7797 -0.2412 H 0 0 0 0 0 0 -6.0346 1.7980 1.0320 H 0 0 0 0 0 0 -5.2883 3.4912 -0.6969 H 0 0 0 0 0 0 -5.8882 2.4517 -1.9689 H 0 0 0 0 0 0 -3.3972 2.1697 -0.5035 H 0 0 0 0 0 0 -2.1221 -0.0542 -2.5028 H 0 0 0 0 0 0 -2.5768 -1.0022 -1.0863 H 0 0 0 0 0 0 -0.2249 1.5876 1.3885 H 0 0 0 0 0 0 0.4901 2.9844 -1.2598 H 0 0 0 0 0 0 -0.3305 3.6903 0.1850 H 0 0 0 0 0 0 1.7078 3.4493 1.5353 H 0 0 0 0 0 0 2.5619 3.4860 -0.0563 H 0 0 0 0 0 0 2.1269 1.0303 1.4430 H 0 0 0 0 0 0 2.2584 1.0780 -0.3552 H 0 0 0 0 0 0 -12.7185 3.4935 1.6644 H 0 0 0 0 0 0 -13.1466 5.0937 1.8930 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 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02658925 > -24.9757 > 8.08122e-05 > 1 > ZINC02658925-724 $$$$ ZINC02660995 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.5335 1.0506 -0.8054 C 0 0 0 0 0 0 -1.1818 1.7018 -0.5930 C 0 0 0 0 0 0 -0.0111 0.9191 -0.6124 C 0 0 0 0 0 0 1.2423 1.5258 -0.4125 C 0 0 0 0 0 0 1.3316 2.9138 -0.1914 C 0 0 0 0 0 0 0.1596 3.7113 -0.1675 C 0 0 0 0 0 0 -1.0900 3.0907 -0.3692 C 0 0 0 0 0 0 0.1505 5.0731 0.0420 O 0 0 0 0 0 0 1.3888 5.7289 0.2574 C 0 0 0 0 0 0 1.0584 7.2139 0.4598 C 0 0 1 0 0 0 0.2282 7.3044 1.1631 H 0 0 0 0 0 0 2.2605 8.0466 0.9375 C 0 0 0 0 0 0 1.1556 10.1085 1.7928 C 0 0 0 0 0 0 0.7231 11.5292 1.3991 C 0 0 0 0 0 0 1.9295 12.4244 1.0473 C 0 0 0 0 0 0 2.7972 11.7211 -0.0171 C 0 0 0 0 0 0 3.1846 10.2942 0.4025 C 0 0 0 0 0 0 1.4366 13.7708 0.5079 C 0 0 0 0 0 0 0.7399 13.8062 -0.4959 O 0 0 0 0 0 0 1.7791 14.8802 1.1474 N 0 0 0 0 0 0 0.6766 7.7637 -0.7879 O 0 0 0 0 0 0 -2.9449 0.7160 0.1472 H 0 0 0 0 0 0 -3.2385 1.7486 -1.2579 H 0 0 0 0 0 0 -2.4500 0.1858 -1.4647 H 0 0 0 0 0 0 -0.0696 -0.1475 -0.7803 H 0 0 0 0 0 0 2.1379 0.9212 -0.4295 H 0 0 0 0 0 0 2.3136 3.3345 -0.0439 H 0 0 0 0 0 0 -1.9889 3.6896 -0.3510 H 0 0 0 0 0 0 1.8620 5.3273 1.1554 H 0 0 0 0 0 0 2.0705 5.5874 -0.5837 H 0 0 0 0 0 0 2.5088 7.8358 1.9793 H 0 0 0 0 0 0 3.1313 7.7551 0.3469 H 0 0 0 0 0 0 0.2645 9.5083 1.9820 H 0 0 0 0 0 0 1.7209 10.1346 2.7262 H 0 0 0 0 0 0 0.1538 11.9805 2.2140 H 0 0 0 0 0 0 0.0343 11.4748 0.5526 H 0 0 0 0 0 0 2.5271 12.5905 1.9452 H 0 0 0 0 0 0 3.6987 12.3075 -0.2049 H 0 0 0 0 0 0 2.2657 11.6841 -0.9711 H 0 0 0 0 0 0 3.8513 10.3222 1.2663 H 0 0 0 0 0 0 3.7415 9.8278 -0.4124 H 0 0 0 0 0 0 2.3520 14.8758 1.9754 H 0 0 0 0 0 0 1.4385 15.7522 0.7667 H 0 0 0 0 0 0 0.0681 7.1489 -1.1936 H 0 0 0 0 0 0 1.9788 9.4878 0.7223 N 0 3 0 0 0 0 1.4052 9.4470 -0.1200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02660995 > 10_R_21_9_12_11 > -1.97979 > 7.77218e-05 > 1 > 10_R_21_9_12_11 > 10_R_21_9_12_11 > ZINC02660995-725 $$$$ ZINC02664290 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -2.6223 2.8544 5.3230 C 0 0 0 0 0 0 -1.9861 2.5031 3.9938 C 0 0 0 0 0 0 -2.2773 1.2676 3.3761 C 0 0 0 0 0 0 -1.6809 0.9371 2.1427 C 0 0 0 0 0 0 -0.7870 1.8410 1.5372 C 0 0 0 0 0 0 -0.4974 3.0786 2.1432 C 0 0 0 0 0 0 -1.0948 3.4073 3.3766 C 0 0 0 0 0 0 -0.0720 1.4463 -0.0551 S 0 0 0 0 0 0 -0.0600 -0.0141 -0.2184 O 0 0 0 0 0 0 1.1708 2.2133 -0.2179 O 0 0 0 0 0 0 -1.2619 2.1040 -1.2579 C 0 0 0 0 0 0 -0.7545 1.8238 -2.6789 C 0 0 0 0 0 0 -1.7052 2.3492 -3.7479 C 0 0 0 0 0 0 -2.7548 2.9290 -3.4628 O 0 0 0 0 0 0 -1.2730 2.1106 -4.9839 O 0 0 0 0 0 0 -2.0548 2.5427 -6.0907 C 0 0 0 0 0 0 -1.3734 2.1665 -7.4088 C 0 0 0 0 0 0 -0.2958 1.5716 -7.3899 O 0 0 0 0 0 0 -2.0501 2.5399 -8.5145 N 0 0 0 0 0 0 -1.7046 2.3491 -9.7958 C 0 0 0 0 0 0 -0.7008 1.7949 -10.2180 O 0 0 0 0 0 0 -2.5923 2.8390 -10.6521 N 0 0 0 0 0 0 -1.9944 2.5068 6.1438 H 0 0 0 0 0 0 -2.7506 3.9328 5.4219 H 0 0 0 0 0 0 -3.6039 2.3897 5.4212 H 0 0 0 0 0 0 -2.9554 0.5685 3.8450 H 0 0 0 0 0 0 -1.8957 -0.0061 1.6608 H 0 0 0 0 0 0 0.1870 3.7625 1.6616 H 0 0 0 0 0 0 -0.8638 4.3532 3.8459 H 0 0 0 0 0 0 -2.2230 1.6260 -1.0778 H 0 0 0 0 0 0 -1.3687 3.1720 -1.0775 H 0 0 0 0 0 0 0.2247 2.2822 -2.8220 H 0 0 0 0 0 0 -0.6213 0.7509 -2.8221 H 0 0 0 0 0 0 -3.0419 2.0785 -6.0539 H 0 0 0 0 0 0 -2.1872 3.6255 -6.0537 H 0 0 0 0 0 0 -2.9136 3.0166 -8.3384 H 0 0 0 0 0 0 -3.4415 3.3078 -10.3932 H 0 0 0 0 0 0 -2.3558 2.7084 -11.6253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02664290 > -87.2444 > 0.00015025 > 1 > ZINC02664290-726 $$$$ ZINC02689475 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.9759 -0.0012 0.0280 C 0 0 0 0 0 0 -4.8575 1.4086 0.1533 O 0 0 0 0 0 0 -3.5893 1.9520 0.1145 C 0 0 0 0 0 0 -2.3963 1.1996 -0.0150 C 0 0 0 0 0 0 -1.1375 1.8398 -0.0393 C 0 0 0 0 0 0 -1.0743 3.2509 0.0412 C 0 0 0 0 0 0 -2.2556 4.0057 0.1719 C 0 0 0 0 0 0 -3.5009 3.3539 0.2108 C 0 0 0 0 0 0 -4.6532 4.0667 0.3361 O 0 0 0 0 0 0 0.1081 1.0165 -0.1961 C 0 0 0 0 0 0 0.0915 -0.0460 -0.8150 O 0 0 0 0 0 0 1.1862 1.4884 0.4292 N 0 0 0 0 0 0 2.5524 1.0238 0.2407 C 0 0 0 0 0 0 3.4389 2.2304 -0.0675 C 0 0 0 0 0 0 2.9925 3.3748 0.0573 O 0 0 0 0 0 0 4.6819 1.9657 -0.4564 N 0 0 0 0 0 0 5.8050 2.8825 -0.4808 C 0 0 0 0 0 0 6.9501 2.1351 0.2029 C 0 0 0 0 0 0 6.8223 0.8887 0.3053 O 0 0 0 0 0 0 -4.4710 -0.5178 0.8455 H 0 0 0 0 0 0 -6.0290 -0.2795 0.0634 H 0 0 0 0 0 0 -4.5741 -0.3522 -0.9237 H 0 0 0 0 0 0 -2.4158 0.1233 -0.0972 H 0 0 0 0 0 0 -0.1240 3.7654 -0.0077 H 0 0 0 0 0 0 -2.2066 5.0829 0.2357 H 0 0 0 0 0 0 -5.3713 3.4488 0.3338 H 0 0 0 0 0 0 1.1242 2.4010 0.8562 H 0 0 0 0 0 0 2.9055 0.5385 1.1507 H 0 0 0 0 0 0 2.6295 0.3003 -0.5731 H 0 0 0 0 0 0 5.0665 1.0284 -0.3354 H 0 0 0 0 0 0 6.0834 3.1269 -1.5047 H 0 0 0 0 0 0 5.5991 3.8085 0.0575 H 0 0 0 0 0 0 7.9174 2.8086 0.6084 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02689475 > -83.3213 > 7.27236e-05 > 1 > ZINC02689475-727 $$$$ ZINC02689482 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -3.8803 5.0945 -1.1329 C 0 0 0 0 0 0 -3.7958 3.5845 -1.2859 C 0 0 0 0 0 0 -3.8173 3.0533 -2.3967 O 0 0 0 0 0 0 -3.7042 2.9572 -0.0983 O 0 0 0 0 0 0 -3.5167 1.5958 -0.0511 C 0 0 0 0 0 0 -4.6294 0.7476 -0.2521 C 0 0 0 0 0 0 -4.4902 -0.6505 -0.1781 C 0 0 0 0 0 0 -3.2366 -1.2143 0.1173 C 0 0 0 0 0 0 -2.1256 -0.3787 0.3379 C 0 0 0 0 0 0 -2.2479 1.0297 0.2538 C 0 0 0 0 0 0 -1.0405 1.8894 0.5207 C 0 0 0 0 0 0 -1.1163 2.9407 1.1551 O 0 0 0 0 0 0 0.0987 1.4318 -0.0010 N 0 0 0 0 0 0 1.4372 1.8937 0.3351 C 0 0 0 0 0 0 2.2781 0.6854 0.7488 C 0 0 0 0 0 0 1.8395 -0.4582 0.5914 O 0 0 0 0 0 0 3.4733 0.9468 1.2682 N 0 0 0 0 0 0 4.5771 0.0208 1.4327 C 0 0 0 0 0 0 5.8013 0.7469 0.8751 C 0 0 0 0 0 0 5.7010 1.9930 0.7447 O 0 0 0 0 0 0 -3.0515 5.4526 -0.5221 H 0 0 0 0 0 0 -3.8288 5.5775 -2.1082 H 0 0 0 0 0 0 -4.8168 5.3723 -0.6510 H 0 0 0 0 0 0 -5.5957 1.1765 -0.4726 H 0 0 0 0 0 0 -5.3458 -1.2885 -0.3425 H 0 0 0 0 0 0 -3.1253 -2.2872 0.1840 H 0 0 0 0 0 0 -1.1738 -0.8291 0.5876 H 0 0 0 0 0 0 0.0818 0.5252 -0.4449 H 0 0 0 0 0 0 1.8911 2.3698 -0.5341 H 0 0 0 0 0 0 1.4274 2.6239 1.1465 H 0 0 0 0 0 0 3.8770 1.8797 1.1800 H 0 0 0 0 0 0 4.7339 -0.2116 2.4848 H 0 0 0 0 0 0 4.4243 -0.9109 0.8867 H 0 0 0 0 0 0 6.8005 0.0578 0.5914 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02689482 > -65.167 > 0.000115743 > 1 > ZINC02689482-728 $$$$ ZINC02697414 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.2826 4.0651 -4.1380 C 0 0 0 0 0 0 2.5984 4.4397 -3.8020 C 0 0 0 0 0 0 3.6246 3.4714 -3.7162 C 0 0 0 0 0 0 3.3038 2.1198 -3.9754 C 0 0 0 0 0 0 1.9883 1.7457 -4.3125 C 0 0 0 0 0 0 0.9625 2.7106 -4.3884 C 0 0 0 0 0 0 -0.4658 2.2748 -4.7376 C 0 0 1 0 0 0 -0.3967 1.5405 -5.5411 H 0 0 0 0 0 0 -1.3025 1.6747 -3.5670 C 0 0 1 0 0 0 -2.3600 1.8639 -3.7641 H 0 0 0 0 0 0 -1.2051 0.1391 -3.4178 C 0 0 0 0 0 0 0.0310 -0.3000 -2.8816 O 0 0 0 0 0 0 -0.9750 2.2657 -2.2878 N 0 0 0 0 0 0 -1.2217 3.4991 -1.8611 C 0 0 0 0 0 0 -1.7777 4.3369 -2.5741 O 0 0 0 0 0 0 -0.7475 3.8546 -0.4475 C 0 0 0 0 0 0 -0.8413 2.6991 0.5834 C 0 0 0 0 0 0 0.2944 1.6899 0.4224 C 0 0 0 0 0 0 0.1252 0.7822 -0.4266 O 0 0 0 0 0 0 -1.2361 3.3433 -5.2530 O 0 0 0 0 0 0 5.0067 3.8668 -3.3755 N 0 3 0 0 0 0 5.8803 3.0039 -3.3858 O 0 0 0 0 0 0 5.2307 5.0499 -3.1329 O 0 5 0 0 0 0 0.5167 4.8252 -4.1832 H 0 0 0 0 0 0 2.8169 5.4782 -3.6021 H 0 0 0 0 0 0 4.0663 1.3582 -3.9028 H 0 0 0 0 0 0 1.7636 0.7037 -4.4888 H 0 0 0 0 0 0 -1.9937 -0.2141 -2.7517 H 0 0 0 0 0 0 -1.3708 -0.3470 -4.3793 H 0 0 0 0 0 0 0.1215 0.0251 -1.9680 H 0 0 0 0 0 0 -0.4883 1.6548 -1.6116 H 0 0 0 0 0 0 0.2820 4.2098 -0.5118 H 0 0 0 0 0 0 -1.3400 4.6973 -0.0939 H 0 0 0 0 0 0 -0.7873 3.1033 1.5938 H 0 0 0 0 0 0 -1.7969 2.1804 0.5077 H 0 0 0 0 0 0 -1.4597 3.8772 -4.4922 H 0 0 0 0 0 0 1.3260 1.8807 1.0914 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 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 14 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 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 3 21 1 23 -1 37 -1 M END > ZINC02697414 > 7_S_20_9_6_8 > 9_R_13_7_11_10 > -62.7153 > 7.54588e-05 > 1 > 7_S_20_9_6_8 > 9_R_13_7_11_10 > 7_S_20_9_6_8 > 9_R_13_7_11_10 > ZINC02697414-729 $$$$ ZINC02697492 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.1606 1.2938 0.8171 C 0 0 0 0 0 0 0.4323 2.6664 0.9796 C 0 0 0 0 0 0 -0.0945 3.6120 0.0660 C 0 0 0 0 0 0 -0.9099 3.1577 -0.9936 C 0 0 0 0 0 0 -1.1807 1.7853 -1.1550 C 0 0 0 0 0 0 -0.6430 0.8504 -0.2500 C 0 0 0 0 0 0 -1.9662 1.3732 -2.1907 O 0 0 0 0 0 0 0.1179 5.0150 0.1716 N 0 0 0 0 0 0 1.0806 5.6809 0.8303 C 0 0 0 0 0 0 1.9878 5.1570 1.4784 O 0 0 0 0 0 0 1.0386 7.2028 0.7455 C 0 0 0 0 0 0 2.4317 7.8325 0.5114 C 0 0 1 0 0 0 2.8287 7.5158 -0.4549 H 0 0 0 0 0 0 2.2824 9.3470 0.5604 C 0 0 0 0 0 0 2.5384 9.8990 1.6579 O 0 0 0 0 0 0 4.8072 7.5304 1.2004 C 0 0 0 0 0 0 5.6820 7.6251 2.4530 C 0 0 0 0 0 0 5.3294 6.5673 3.3243 O 0 0 0 0 0 0 0.5682 0.5799 1.5177 H 0 0 0 0 0 0 1.0397 2.9691 1.8193 H 0 0 0 0 0 0 -1.3332 3.8572 -1.6999 H 0 0 0 0 0 0 -0.8425 -0.2055 -0.3601 H 0 0 0 0 0 0 -2.0976 0.4382 -2.2254 H 0 0 0 0 0 0 -0.5148 5.5882 -0.3668 H 0 0 0 0 0 0 0.3713 7.5112 -0.0618 H 0 0 0 0 0 0 0.5942 7.5860 1.6659 H 0 0 0 0 0 0 5.0159 6.6148 0.6458 H 0 0 0 0 0 0 5.0248 8.3709 0.5383 H 0 0 0 0 0 0 6.7379 7.5520 2.1868 H 0 0 0 0 0 0 5.5390 8.5842 2.9556 H 0 0 0 0 0 0 5.9079 6.5760 4.0775 H 0 0 0 0 0 0 1.9639 9.9088 -0.4987 O 0 5 0 0 0 0 3.3887 7.5485 1.5903 N 0 3 0 0 0 0 3.1463 6.7201 2.1166 H 0 0 0 0 0 0 3.2176 8.4094 2.1235 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 33 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC02697492 > 12_S_33_14_11_13 > -122.767 > 0.000148906 > 1 > 12_S_33_14_11_13 > 12_S_33_14_11_13 > ZINC02697492-730 $$$$ ZINC02697493 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 1.3722 1.9884 0.2516 C 0 0 0 0 0 0 0.2726 1.1078 0.2484 C 0 0 0 0 0 0 -1.0458 1.6112 0.1243 C 0 0 0 0 0 0 -1.2343 3.0038 -0.0138 C 0 0 0 0 0 0 -0.1344 3.8831 -0.0103 C 0 0 0 0 0 0 1.1717 3.3757 0.1247 C 0 0 0 0 0 0 -0.3465 5.2238 -0.1396 O 0 0 0 0 0 0 -2.2092 0.7917 0.0957 N 0 0 0 0 0 0 -2.3675 -0.4848 0.4829 C 0 0 0 0 0 0 -1.4808 -1.1902 0.9670 O 0 0 0 0 0 0 -3.7689 -1.0683 0.3224 C 0 0 0 0 0 0 -3.7857 -2.5457 -0.1527 C 0 0 2 0 0 0 -3.3429 -2.6275 -1.1462 H 0 0 0 0 0 0 -5.2209 -3.0625 -0.2579 C 0 0 0 0 0 0 -5.4627 -4.1724 0.2736 O 0 0 0 0 0 0 -1.9608 -4.2038 0.3190 C 0 0 0 0 0 0 -1.0433 -4.5413 1.5006 C 0 0 0 0 0 0 -1.8101 -5.1405 2.5263 O 0 0 0 0 0 0 2.3739 1.5963 0.3489 H 0 0 0 0 0 0 0.4698 0.0505 0.3344 H 0 0 0 0 0 0 -2.2276 3.4159 -0.1190 H 0 0 0 0 0 0 2.0254 4.0376 0.1285 H 0 0 0 0 0 0 0.4431 5.7425 -0.1272 H 0 0 0 0 0 0 -3.0502 1.2506 -0.2234 H 0 0 0 0 0 0 -4.2988 -0.9705 1.2711 H 0 0 0 0 0 0 -4.3225 -0.4558 -0.3920 H 0 0 0 0 0 0 -2.2944 -5.1065 -0.1949 H 0 0 0 0 0 0 -1.4034 -3.6067 -0.4040 H 0 0 0 0 0 0 -0.2498 -5.2195 1.1823 H 0 0 0 0 0 0 -0.5619 -3.6409 1.8876 H 0 0 0 0 0 0 -1.2326 -5.4828 3.1979 H 0 0 0 0 0 0 -6.0405 -2.3443 -0.8543 O 0 5 0 0 0 0 -3.1466 -3.4731 0.7941 N 0 3 0 0 0 0 -3.9465 -4.1212 0.8730 H 0 0 0 0 0 0 -2.9987 -3.0612 1.6983 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 33 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC02697493 > 12_R_33_14_11_13 > -119.301 > 0.00012235 > 1 > 12_R_33_14_11_13 > 12_R_33_14_11_13 > ZINC02697493-731 $$$$ ZINC02698064 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 10.8992 -1.6752 -3.7882 C 0 0 0 0 0 0 9.3849 -1.8203 -3.8910 C 0 0 0 0 0 0 8.9056 -2.3054 -4.9143 O 0 0 0 0 0 0 8.5606 -1.3616 -2.7351 C 0 0 0 0 0 0 7.1555 -1.4930 -2.7962 C 0 0 0 0 0 0 6.3434 -1.0704 -1.7261 C 0 0 0 0 0 0 6.9251 -0.4970 -0.5708 C 0 0 0 0 0 0 8.3287 -0.3767 -0.5023 C 0 0 0 0 0 0 9.1402 -0.7998 -1.5734 C 0 0 0 0 0 0 6.1773 -0.0622 0.5573 N 0 0 0 0 0 0 4.8748 0.2522 0.6449 C 0 0 0 0 0 0 4.0768 0.2343 -0.2981 O 0 0 0 0 0 0 4.3798 0.6930 2.0206 C 0 0 0 0 0 0 2.9189 0.2561 2.3209 C 0 0 1 0 0 0 2.9209 -0.8356 2.3168 H 0 0 0 0 0 0 2.4724 0.6933 3.7178 C 0 0 0 0 0 0 1.5904 -0.0061 4.2521 O 0 0 0 0 0 0 0.7225 -0.0966 1.1540 C 0 0 0 0 0 0 -0.0389 0.3087 -0.1149 C 0 0 0 0 0 0 -0.3183 1.7048 -0.0898 O 0 0 0 0 0 0 0.8531 2.5111 -0.0128 C 0 0 0 0 0 0 1.6312 2.1714 1.2633 C 0 0 0 0 0 0 11.2789 -2.2456 -2.9411 H 0 0 0 0 0 0 11.3730 -2.0512 -4.6948 H 0 0 0 0 0 0 11.1732 -0.6278 -3.6669 H 0 0 0 0 0 0 6.6905 -1.9266 -3.6712 H 0 0 0 0 0 0 5.2767 -1.2076 -1.8146 H 0 0 0 0 0 0 8.7998 0.0485 0.3725 H 0 0 0 0 0 0 10.2101 -0.6842 -1.4826 H 0 0 0 0 0 0 6.7092 0.0729 1.4044 H 0 0 0 0 0 0 4.4865 1.7766 2.0801 H 0 0 0 0 0 0 5.0313 0.2875 2.7966 H 0 0 0 0 0 0 0.0893 0.0474 2.0316 H 0 0 0 0 0 0 0.9732 -1.1573 1.1161 H 0 0 0 0 0 0 -0.9794 -0.2392 -0.1791 H 0 0 0 0 0 0 0.5356 0.0598 -1.0088 H 0 0 0 0 0 0 1.4724 2.3591 -0.8985 H 0 0 0 0 0 0 0.5605 3.5615 -0.0054 H 0 0 0 0 0 0 1.0341 2.4359 2.1386 H 0 0 0 0 0 0 2.5421 2.7678 1.3141 H 0 0 0 0 0 0 2.9485 1.7536 4.1731 O 0 5 0 0 0 0 1.9535 0.7204 1.2803 N 0 3 0 0 0 0 2.4917 0.5471 0.4360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 42 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC02698064 > 14_S_42_16_13_15 > -65.52 > 5.8389e-05 > 1 > 14_S_42_16_13_15 > 14_S_42_16_13_15 > ZINC02698064-732 $$$$ ZINC02698065 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.1695 -2.9072 -1.2673 C 0 0 0 0 0 0 -0.0347 -2.1584 0.0452 C 0 0 0 0 0 0 -0.4924 -2.7711 1.0088 O 0 0 0 0 0 0 0.3350 -0.7144 0.0868 C 0 0 0 0 0 0 0.1398 0.0144 1.2821 C 0 0 0 0 0 0 0.4792 1.3796 1.3579 C 0 0 0 0 0 0 1.0304 2.0372 0.2348 C 0 0 0 0 0 0 1.2162 1.3182 -0.9622 C 0 0 0 0 0 0 0.8764 -0.0465 -1.0375 C 0 0 0 0 0 0 1.3811 3.4097 0.2257 N 0 0 0 0 0 0 1.7548 4.1992 1.2426 C 0 0 0 0 0 0 1.8287 3.8393 2.4173 O 0 0 0 0 0 0 2.1201 5.6496 0.9004 C 0 0 0 0 0 0 3.4607 5.9081 0.1417 C 0 0 2 0 0 0 3.4127 6.9363 -0.2183 H 0 0 0 0 0 0 3.6663 5.0841 -1.1405 C 0 0 0 0 0 0 4.8415 4.7153 -1.3784 O 0 0 0 0 0 0 4.8169 4.6991 1.9557 C 0 0 0 0 0 0 6.2882 4.4539 2.3107 C 0 0 0 0 0 0 6.8934 5.6862 2.6913 O 0 0 0 0 0 0 6.8907 6.6417 1.6368 C 0 0 0 0 0 0 5.4399 6.9795 1.2645 C 0 0 0 0 0 0 -0.4173 -2.4468 -2.0615 H 0 0 0 0 0 0 1.2218 -2.8984 -1.5490 H 0 0 0 0 0 0 -0.1496 -3.9438 -1.1606 H 0 0 0 0 0 0 -0.2779 -0.4729 2.1522 H 0 0 0 0 0 0 0.3043 1.9083 2.2833 H 0 0 0 0 0 0 1.6314 1.8143 -1.8302 H 0 0 0 0 0 0 1.0415 -0.5609 -1.9722 H 0 0 0 0 0 0 1.5676 3.8201 -0.6957 H 0 0 0 0 0 0 1.3019 6.0452 0.2969 H 0 0 0 0 0 0 2.1058 6.2348 1.8195 H 0 0 0 0 0 0 4.2526 5.0036 2.8382 H 0 0 0 0 0 0 4.4002 3.7583 1.5951 H 0 0 0 0 0 0 6.8247 4.0120 1.4687 H 0 0 0 0 0 0 6.3618 3.7485 3.1390 H 0 0 0 0 0 0 7.4384 6.2572 0.7741 H 0 0 0 0 0 0 7.4122 7.5395 1.9699 H 0 0 0 0 0 0 5.4390 7.6778 0.4259 H 0 0 0 0 0 0 4.9285 7.4662 2.0961 H 0 0 0 0 0 0 2.6678 4.8328 -1.8411 O 0 5 0 0 0 0 4.7265 5.7351 0.8985 N 0 3 0 0 0 0 5.1966 5.3199 0.0745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 42 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC02698065 > 14_R_42_16_13_15 > -81.048 > 0.000112764 > 1 > 14_R_42_16_13_15 > 14_R_42_16_13_15 > ZINC02698065-733 $$$$ ZINC02712764 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.2806 2.5553 -0.6465 C 0 0 0 0 0 0 -1.3439 3.9096 -0.7421 C 0 0 0 0 0 0 -0.2811 4.6394 -1.2498 N 0 0 0 0 0 0 -0.2797 5.6444 -1.3453 H 0 0 0 0 0 0 0.8947 4.0204 -1.6576 C 0 0 0 0 0 0 1.8301 4.6739 -2.0987 O 0 0 0 0 0 0 0.9487 2.6398 -1.5421 N 0 0 0 0 0 0 1.7980 2.1797 -1.8327 H 0 0 0 0 0 0 -0.0773 1.8333 -1.0541 C 0 0 0 0 0 0 0.0714 0.6159 -1.0019 O 0 0 0 0 0 0 -2.5825 4.7182 -0.3623 C 0 0 0 0 0 0 -3.0129 4.6982 1.1154 C 0 0 0 0 0 0 -2.4436 3.9402 1.8945 O 0 0 0 0 0 0 -4.0090 5.5150 1.5387 N 0 0 0 0 0 0 -4.9606 6.2140 0.6663 C 0 0 0 0 0 0 -6.3819 5.6454 0.8692 C 0 0 0 0 0 0 -5.7644 5.0011 3.1912 C 0 0 0 0 0 0 -4.3725 5.6099 2.9595 C 0 0 0 0 0 0 -8.1610 5.1414 2.5369 C 0 0 0 0 0 0 -8.7663 5.8974 3.7296 C 0 0 0 0 0 0 -8.3720 7.2546 3.6044 O 0 0 0 0 0 0 -2.1160 1.9897 -0.2607 H 0 0 0 0 0 0 -2.4316 5.7566 -0.6592 H 0 0 0 0 0 0 -3.4064 4.3350 -0.9645 H 0 0 0 0 0 0 -4.9416 7.2763 0.9172 H 0 0 0 0 0 0 -4.7016 6.1646 -0.3911 H 0 0 0 0 0 0 -6.4295 4.6299 0.4709 H 0 0 0 0 0 0 -7.0946 6.2415 0.2960 H 0 0 0 0 0 0 -5.7263 3.9252 3.0084 H 0 0 0 0 0 0 -6.0464 5.1324 4.2369 H 0 0 0 0 0 0 -3.6466 5.1285 3.6191 H 0 0 0 0 0 0 -4.3650 6.6610 3.2527 H 0 0 0 0 0 0 -8.7753 5.3568 1.6604 H 0 0 0 0 0 0 -8.1965 4.0599 2.6808 H 0 0 0 0 0 0 -9.8551 5.8116 3.7316 H 0 0 0 0 0 0 -8.4102 5.4995 4.6819 H 0 0 0 0 0 0 -8.8782 7.7835 4.2162 H 0 0 0 0 0 0 -6.7791 5.6259 2.3027 N 0 3 0 0 0 0 -6.8766 6.5948 2.6049 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 11 24 1 0 0 0 12 13 2 0 0 0 12 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 27 1 0 0 0 16 28 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 38 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC02712764 > 13.1665 > 7.25028e-05 > 1 > ZINC02712764-734 $$$$ ZINC02712788 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -5.7186 5.0236 3.2101 C 0 0 0 0 0 0 -4.1958 5.1949 2.9982 C 0 0 0 0 0 0 -3.4025 4.7673 4.2609 C 0 0 0 0 0 0 -2.0052 4.7183 3.9964 O 0 0 0 0 0 0 -3.8921 6.6751 2.6487 C 0 0 0 0 0 0 -4.4150 7.5773 3.6068 O 0 0 0 0 0 0 -3.7417 4.3926 1.8575 N 0 0 0 0 0 0 -3.7877 3.0593 1.7106 C 0 0 0 0 0 0 -4.4030 2.3094 2.4636 O 0 0 0 0 0 0 -2.9919 2.4705 0.5435 C 0 0 0 0 0 0 -1.5824 3.0168 0.3508 C 0 0 0 0 0 0 -0.6130 2.9224 1.2981 C 0 0 0 0 0 0 0.7193 3.4716 1.0558 C 0 0 0 0 0 0 1.6600 3.4409 1.8448 O 0 0 0 0 0 0 0.8853 4.0667 -0.1940 N 0 0 0 0 0 0 1.7926 4.4538 -0.3998 H 0 0 0 0 0 0 -0.0919 4.1602 -1.1737 C 0 0 0 0 0 0 0.1210 4.6949 -2.2539 O 0 0 0 0 0 0 -1.3352 3.6176 -0.8725 N 0 0 0 0 0 0 -2.0246 3.6709 -1.6092 H 0 0 0 0 0 0 -5.9902 3.9995 3.4634 H 0 0 0 0 0 0 -6.0778 5.6473 4.0291 H 0 0 0 0 0 0 -6.2780 5.3034 2.3177 H 0 0 0 0 0 0 -3.5939 5.4584 5.0834 H 0 0 0 0 0 0 -3.7269 3.7839 4.6050 H 0 0 0 0 0 0 -1.5639 4.4501 4.7892 H 0 0 0 0 0 0 -2.8157 6.8365 2.5652 H 0 0 0 0 0 0 -4.3238 6.9317 1.6800 H 0 0 0 0 0 0 -4.1470 8.4548 3.3777 H 0 0 0 0 0 0 -3.1415 4.8824 1.2147 H 0 0 0 0 0 0 -3.5837 2.6006 -0.3627 H 0 0 0 0 0 0 -2.9135 1.3930 0.6965 H 0 0 0 0 0 0 -0.8186 2.4502 2.2487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC02712788 > -39.1571 > 0.000115037 > 1 > ZINC02712788-735 $$$$ ZINC02712793 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.5707 3.6591 1.4800 C 0 0 0 0 0 0 -1.4476 2.9867 0.6902 C 0 0 0 0 0 0 -1.4104 3.1086 -0.6886 N 0 0 0 0 0 0 -1.9992 2.5756 -1.3150 H 0 0 0 0 0 0 -0.4866 3.9358 -1.3171 C 0 0 0 0 0 0 -0.4624 4.0436 -2.5348 O 0 0 0 0 0 0 0.3880 4.6335 -0.4974 N 0 0 0 0 0 0 1.0680 5.2306 -0.9443 H 0 0 0 0 0 0 0.4200 4.5591 0.8938 C 0 0 0 0 0 0 1.2223 5.2379 1.5272 O 0 0 0 0 0 0 -2.5189 2.0575 1.2451 C 0 0 0 0 0 0 -3.5690 2.7139 2.1448 C 0 0 0 0 0 0 -3.8045 2.2658 3.2634 O 0 0 0 0 0 0 -4.2047 3.7987 1.6799 N 0 0 0 0 0 0 -5.2423 4.5004 2.4290 C 0 0 0 0 0 0 -4.6567 5.2923 3.6229 C 0 0 0 0 0 0 -6.5100 6.9422 3.8916 C 0 0 0 0 0 0 -7.5578 7.4936 4.8783 C 0 0 0 0 0 0 -6.8962 7.9334 6.0553 O 0 0 0 0 0 0 -6.2234 6.8848 6.7373 C 0 0 0 0 0 0 -5.1296 6.3191 5.8131 C 0 0 0 0 0 0 -0.5999 3.5474 2.5547 H 0 0 0 0 0 0 -3.0394 1.5449 0.4354 H 0 0 0 0 0 0 -2.0192 1.2735 1.8168 H 0 0 0 0 0 0 -3.9770 4.1194 0.7476 H 0 0 0 0 0 0 -5.7569 5.1645 1.7344 H 0 0 0 0 0 0 -5.9804 3.7726 2.7733 H 0 0 0 0 0 0 -4.0290 4.6302 4.2218 H 0 0 0 0 0 0 -3.9983 6.0857 3.2637 H 0 0 0 0 0 0 -5.8546 7.7537 3.5683 H 0 0 0 0 0 0 -7.0232 6.5775 3.0014 H 0 0 0 0 0 0 -8.3083 6.7400 5.1235 H 0 0 0 0 0 0 -8.0882 8.3368 4.4340 H 0 0 0 0 0 0 -6.9305 6.1100 7.0390 H 0 0 0 0 0 0 -5.7786 7.2827 7.6504 H 0 0 0 0 0 0 -4.6237 5.4925 6.3158 H 0 0 0 0 0 0 -4.3737 7.0866 5.6332 H 0 0 0 0 0 0 -5.6998 5.8614 4.5175 N 0 3 0 0 0 0 -6.3244 5.0962 4.7385 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 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC02712793 > -2.31406 > 0.000172222 > 1 > ZINC02712793-736 $$$$ ZINC02713944 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.0544 3.1013 4.8942 C 0 0 0 0 0 0 -2.1839 2.7241 3.7049 C 0 0 0 0 0 0 -0.8513 3.1992 3.6954 C 0 0 0 0 0 0 0.0062 2.9172 2.6161 C 0 0 0 0 0 0 -0.4603 2.1323 1.5497 C 0 0 0 0 0 0 -1.7739 1.6352 1.5582 C 0 0 0 0 0 0 -2.6653 1.9360 2.6127 C 0 0 0 0 0 0 -4.0831 1.4184 2.4878 C 0 0 0 0 0 0 -4.8789 1.4980 3.4477 O 0 0 0 0 0 0 0.6192 1.8453 0.1433 S 0 0 0 0 0 0 1.3490 0.5895 0.3654 O 0 0 0 0 0 0 1.3478 3.0891 -0.1505 O 0 0 0 0 0 0 -0.4532 1.5648 -1.1709 N 0 0 2 0 0 0 -1.3044 2.6631 -1.6358 C 0 0 0 0 0 0 -2.0740 2.2579 -2.9017 C 0 0 0 0 0 0 -3.1097 3.3140 -3.3100 C 0 0 0 0 0 0 -3.7174 2.9482 -4.5332 O 0 0 0 0 0 0 -3.3811 2.2041 5.4212 H 0 0 0 0 0 0 -2.5263 3.7348 5.6055 H 0 0 0 0 0 0 -3.9413 3.6400 4.5590 H 0 0 0 0 0 0 -0.4849 3.8008 4.5137 H 0 0 0 0 0 0 1.0153 3.3004 2.5922 H 0 0 0 0 0 0 -2.1243 1.0317 0.7357 H 0 0 0 0 0 0 -0.9675 0.6994 -1.0090 H 0 0 0 0 0 0 -2.0038 2.9384 -0.8451 H 0 0 0 0 0 0 -0.6850 3.5396 -1.8323 H 0 0 0 0 0 0 -1.3686 2.0944 -3.7176 H 0 0 0 0 0 0 -2.5862 1.3086 -2.7372 H 0 0 0 0 0 0 -3.8751 3.4028 -2.5366 H 0 0 0 0 0 0 -2.6416 4.2932 -3.4198 H 0 0 0 0 0 0 -4.5118 3.4507 -4.6368 H 0 0 0 0 0 0 -4.4245 0.9216 1.3900 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02713944 > -10.4759 > 7.35731e-05 > 1 > 13_S_10_14_24 > 13_S_10_14_24 > ZINC02713944-737 $$$$ ZINC02730286 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.6179 11.1314 -0.1920 C 0 0 0 0 0 0 2.7841 10.2835 -0.7138 C 0 0 0 0 0 0 2.9803 8.9900 0.0892 C 0 0 0 0 0 0 4.1502 8.1437 -0.4393 C 0 0 0 0 0 0 4.3304 6.9314 0.3523 N 0 0 0 0 0 0 3.6468 5.7951 0.1739 C 0 0 0 0 0 0 2.7632 5.6754 -0.6768 O 0 0 0 0 0 0 3.9716 4.6226 1.1047 C 0 0 0 0 0 0 2.5450 4.0791 2.1055 S 0 0 0 0 0 0 1.1793 3.9703 0.9939 C 0 0 0 0 0 0 1.1002 3.1056 -0.1229 C 0 0 0 0 0 0 -0.0231 3.2157 -0.9663 C 0 0 0 0 0 0 -1.0321 4.1636 -0.6809 C 0 0 0 0 0 0 -0.9036 4.9934 0.4674 C 0 0 0 0 0 0 -1.8057 5.9292 0.8246 N 0 0 0 0 0 0 -2.1724 4.2572 -1.5805 C 0 0 0 0 0 0 -3.0799 4.3375 -2.2875 N 0 0 0 0 0 0 2.1334 2.1330 -0.4431 C 0 0 0 0 0 0 2.9511 1.3600 -0.7023 N 0 0 0 0 0 0 0.6741 10.5889 -0.2480 H 0 0 0 0 0 0 1.7764 11.4282 0.8454 H 0 0 0 0 0 0 1.5092 12.0434 -0.7806 H 0 0 0 0 0 0 3.6990 10.8773 -0.6833 H 0 0 0 0 0 0 2.6114 10.0426 -1.7639 H 0 0 0 0 0 0 2.0610 8.4042 0.0545 H 0 0 0 0 0 0 3.1529 9.2385 1.1374 H 0 0 0 0 0 0 5.0753 8.7206 -0.4001 H 0 0 0 0 0 0 3.9928 7.8876 -1.4894 H 0 0 0 0 0 0 5.0460 6.9542 1.0648 H 0 0 0 0 0 0 4.7894 4.8812 1.7780 H 0 0 0 0 0 0 4.3274 3.7899 0.4981 H 0 0 0 0 0 0 -0.1044 2.5791 -1.8373 H 0 0 0 0 0 0 -1.6910 6.5336 1.6264 H 0 0 0 0 0 0 -2.6353 6.1135 0.2713 H 0 0 0 0 0 0 0.1865 4.8491 1.2554 N 0 3 0 0 0 0 0.3287 5.4396 2.0769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 2 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 3 0 0 0 18 19 3 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC02730286 > -5.46445 > 0.000146493 > 1 > ZINC02730286-738 $$$$ ZINC02739565 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.7677 0.2269 0.5357 C 0 0 0 0 0 0 -2.8947 1.6355 0.5602 C 0 0 0 0 0 0 -2.0058 2.4240 -0.2197 C 0 0 0 0 0 0 -0.9212 0.4615 -1.0114 C 0 0 0 0 0 0 -1.7646 -0.3781 -0.2500 C 0 0 0 0 0 0 -1.6212 -1.8259 -0.2341 C 0 0 0 0 0 0 -1.5127 -2.9750 -0.2150 N 0 0 0 0 0 0 0.4336 -0.0919 -1.9932 S 0 0 0 0 0 0 1.8143 -0.1745 -0.8142 C 0 0 0 0 0 0 1.9138 1.1075 0.0085 C 0 0 0 0 0 0 1.3397 1.1851 1.0931 O 0 0 0 0 0 0 2.5448 2.1406 -0.5598 N 0 0 0 0 0 0 2.7298 3.4584 0.0397 C 0 0 0 0 0 0 1.4002 4.2220 0.2382 C 0 0 1 0 0 0 0.8004 3.7211 0.9985 H 0 0 0 0 0 0 1.6050 5.6923 0.6331 C 0 0 0 0 0 0 1.0123 6.4862 -0.5213 C 0 0 0 0 0 0 0.9767 5.4735 -1.6565 C 0 0 0 0 0 0 0.6424 4.2708 -0.9761 O 0 0 0 0 0 0 -1.9963 3.7686 -0.2461 N 0 0 0 0 0 0 -3.9221 2.2313 1.4011 C 0 0 0 0 0 0 -4.7332 2.7111 2.0658 N 0 0 0 0 0 0 -3.4272 -0.3894 1.1323 H 0 0 0 0 0 0 1.6597 -1.0188 -0.1410 H 0 0 0 0 0 0 2.7463 -0.3617 -1.3482 H 0 0 0 0 0 0 2.9510 1.9954 -1.4730 H 0 0 0 0 0 0 3.2448 3.3508 0.9965 H 0 0 0 0 0 0 3.3997 4.0258 -0.6073 H 0 0 0 0 0 0 1.1131 5.9353 1.5760 H 0 0 0 0 0 0 2.6643 5.9247 0.7554 H 0 0 0 0 0 0 0.0001 6.8089 -0.2751 H 0 0 0 0 0 0 1.5943 7.3753 -0.7693 H 0 0 0 0 0 0 0.2453 5.7256 -2.4252 H 0 0 0 0 0 0 1.9549 5.3784 -2.1314 H 0 0 0 0 0 0 -1.1597 4.2444 -0.5813 H 0 0 0 0 0 0 -2.5713 4.3169 0.3815 H 0 0 0 0 0 0 -1.0814 1.8012 -0.9805 N 0 3 0 0 0 0 -0.4118 2.3561 -1.5237 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 20 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 37 2 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 3 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC02739565 > 14_R_19_13_16_15 > -8.45759 > 0.000114033 > 1 > 14_R_19_13_16_15 > 14_R_19_13_16_15 > ZINC02739565-739 $$$$ ZINC02749683 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.9447 -5.8069 -1.7097 C 0 0 0 0 0 0 1.6076 -4.4015 -1.2088 C 0 0 0 0 0 0 2.8164 -3.7648 -0.8240 O 0 0 0 0 0 0 2.7588 -2.4707 -0.3459 C 0 0 0 0 0 0 1.5550 -1.7373 -0.1949 C 0 0 0 0 0 0 1.5627 -0.4157 0.2957 C 0 0 0 0 0 0 2.7940 0.1721 0.6496 C 0 0 0 0 0 0 3.9958 -0.5434 0.5044 C 0 0 0 0 0 0 3.9869 -1.8679 0.0049 C 0 0 0 0 0 0 5.1219 -2.6303 -0.1647 O 0 0 0 0 0 0 6.3881 -2.0537 0.1477 C 0 0 0 0 0 0 7.4825 -3.0819 -0.1455 C 0 0 0 0 0 0 8.6638 -2.8330 0.0637 O 0 0 0 0 0 0 7.0975 -4.2545 -0.6356 N 0 0 0 0 0 0 0.2784 0.2952 0.4292 C 0 0 0 0 0 0 -0.0369 1.5741 0.1285 C 0 0 0 0 0 0 0.7814 2.6116 -0.5323 C 0 0 0 0 0 0 1.9328 2.5422 -0.9581 O 0 0 0 0 0 0 -0.0098 3.6712 -0.6012 O 0 0 0 0 0 0 -1.2015 3.3145 -0.0550 C 0 0 0 0 0 0 -1.2805 2.1308 0.3738 N 0 0 0 0 0 0 -2.2640 4.3864 -0.0415 C 0 0 0 0 0 0 1.0443 -6.3382 -2.0181 H 0 0 0 0 0 0 2.6191 -5.7640 -2.5651 H 0 0 0 0 0 0 2.4298 -6.3927 -0.9288 H 0 0 0 0 0 0 0.9252 -4.4689 -0.3601 H 0 0 0 0 0 0 1.1154 -3.8378 -2.0029 H 0 0 0 0 0 0 0.6037 -2.1723 -0.4580 H 0 0 0 0 0 0 2.8292 1.1776 1.0425 H 0 0 0 0 0 0 4.9128 -0.0495 0.7853 H 0 0 0 0 0 0 6.5712 -1.1648 -0.4577 H 0 0 0 0 0 0 6.4397 -1.7770 1.2017 H 0 0 0 0 0 0 6.1052 -4.3879 -0.7800 H 0 0 0 0 0 0 7.7832 -4.9597 -0.8434 H 0 0 0 0 0 0 -0.4991 -0.2883 0.9006 H 0 0 0 0 0 0 -1.9209 5.2497 0.5285 H 0 0 0 0 0 0 -2.4904 4.7051 -1.0589 H 0 0 0 0 0 0 -3.1787 4.0092 0.4161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02749683 > 1.02238 > 8.99785e-05 > 1 > ZINC02749683-740 $$$$ ZINC02750162 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.8392 -0.4168 1.4062 C 0 0 0 0 0 0 -1.7209 0.2098 0.7960 O 0 0 0 0 0 0 -0.6930 -0.5859 0.3312 C 0 0 0 0 0 0 -0.6856 -2.0002 0.4269 C 0 0 0 0 0 0 0.3940 -2.7624 -0.0658 C 0 0 0 0 0 0 1.4815 -2.0899 -0.6630 C 0 0 0 0 0 0 1.4868 -0.6872 -0.7640 C 0 0 0 0 0 0 0.4021 0.0744 -0.2676 C 0 0 0 0 0 0 0.3382 1.4492 -0.3316 O 0 0 0 0 0 0 1.4269 2.1595 -0.9184 C 0 0 0 0 0 0 1.1251 3.6585 -0.8638 C 0 0 0 0 0 0 1.9055 4.4825 -1.3249 O 0 0 0 0 0 0 -0.0174 4.0279 -0.2966 N 0 0 0 0 0 0 0.3401 -4.2288 0.0919 C 0 0 0 0 0 0 1.3575 -5.0939 0.3228 C 0 0 0 0 0 0 2.6870 -4.6076 0.5045 C 0 0 0 0 0 0 3.7620 -4.1934 0.6364 N 0 0 0 0 0 0 1.0222 -6.5323 0.3953 C 0 0 0 0 0 0 -0.1140 -6.9948 0.2634 O 0 0 0 0 0 0 2.1066 -7.2884 0.6247 O 0 0 0 0 0 0 1.9670 -8.6960 0.7243 C 0 0 0 0 0 0 -3.5545 0.3459 1.7137 H 0 0 0 0 0 0 -3.3498 -1.0856 0.7120 H 0 0 0 0 0 0 -2.5474 -0.9726 2.2983 H 0 0 0 0 0 0 -1.5085 -2.5252 0.8864 H 0 0 0 0 0 0 2.3207 -2.6317 -1.0728 H 0 0 0 0 0 0 2.3398 -0.2196 -1.2311 H 0 0 0 0 0 0 2.3538 1.9689 -0.3752 H 0 0 0 0 0 0 1.5650 1.8678 -1.9605 H 0 0 0 0 0 0 -0.6132 3.2930 0.0606 H 0 0 0 0 0 0 -0.2542 5.0035 -0.2396 H 0 0 0 0 0 0 -0.6567 -4.6337 -0.0204 H 0 0 0 0 0 0 1.3007 -8.9637 1.5454 H 0 0 0 0 0 0 1.5650 -9.1134 -0.1999 H 0 0 0 0 0 0 2.9384 -9.1538 0.9107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02750162 > -11.4878 > 0.000108713 > 1 > ZINC02750162-741 $$$$ ZINC02753838 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.4084 -0.0378 -0.9364 C 0 0 0 0 0 0 -3.4338 -0.9742 -1.1842 C 0 0 0 0 0 0 -4.4614 -1.1852 -0.2382 C 0 0 0 0 0 0 -4.4436 -0.4440 0.9634 C 0 0 0 0 0 0 -3.4213 0.4932 1.2153 C 0 0 0 0 0 0 -2.3977 0.7011 0.2668 C 0 0 0 0 0 0 -1.3065 1.7221 0.5373 C 0 0 0 0 0 0 0.0266 1.1664 0.3651 N 0 0 0 0 0 0 1.1492 1.8085 0.7080 C 0 0 0 0 0 0 1.1343 2.9361 1.1991 O 0 0 0 0 0 0 2.4688 1.0591 0.4995 C 0 0 0 0 0 0 3.5776 1.9257 -0.1314 C 0 0 0 0 0 0 4.8979 1.1439 -0.3188 C 0 0 0 0 0 0 6.0249 1.9820 -0.9297 C 0 0 0 0 0 0 5.7395 3.0845 -1.4454 O 0 0 0 0 0 0 -5.5609 -2.1798 -0.5065 C 0 0 0 0 0 0 -6.4562 -2.3353 0.3553 O 0 0 0 0 0 0 -1.6405 0.1153 -1.6800 H 0 0 0 0 0 0 -3.4491 -1.5396 -2.1053 H 0 0 0 0 0 0 -5.2298 -0.6054 1.6873 H 0 0 0 0 0 0 -3.4323 1.0486 2.1409 H 0 0 0 0 0 0 -1.4091 2.1170 1.5498 H 0 0 0 0 0 0 -1.4349 2.5648 -0.1436 H 0 0 0 0 0 0 0.0906 0.2344 -0.0126 H 0 0 0 0 0 0 2.8012 0.6942 1.4713 H 0 0 0 0 0 0 2.3000 0.1808 -0.1238 H 0 0 0 0 0 0 3.2429 2.3085 -1.0968 H 0 0 0 0 0 0 3.7670 2.8033 0.4889 H 0 0 0 0 0 0 5.2491 0.7637 0.6398 H 0 0 0 0 0 0 4.7412 0.2829 -0.9670 H 0 0 0 0 0 0 7.1695 1.4829 -0.8786 O 0 5 0 0 0 0 -5.5477 -2.8182 -1.5835 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 M CHG 2 31 -1 32 -1 M END > ZINC02753838 > 0.37405 > 0.00012961 > 1 > ZINC02753838-742 $$$$ ZINC02755700 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.8638 7.1257 -0.7884 C 0 0 0 0 0 0 3.2184 7.4824 -0.6222 C 0 0 0 0 0 0 4.2490 6.6517 -1.1142 C 0 0 0 0 0 0 3.8965 5.4462 -1.7616 C 0 0 0 0 0 0 2.5417 5.0865 -1.9298 C 0 0 0 0 0 0 1.5144 5.9275 -1.4473 C 0 0 0 0 0 0 0.0420 5.6034 -1.6942 C 0 0 0 0 0 0 -0.3426 4.1984 -1.6643 N 0 0 0 0 0 0 -0.1511 3.3023 -0.6938 C 0 0 0 0 0 0 0.3162 3.6077 0.4043 O 0 0 0 0 0 0 -0.4960 1.8307 -1.0386 C 0 0 1 0 0 0 -0.0322 1.6607 -2.0114 H 0 0 0 0 0 0 0.1532 0.8162 -0.0595 C 0 0 0 0 0 0 -0.5783 0.7216 1.2969 C 0 0 0 0 0 0 -2.0795 0.4453 1.1198 C 0 0 0 0 0 0 -2.7342 1.4728 0.1802 C 0 0 0 0 0 0 -2.0169 1.5010 -1.1900 C 0 0 1 0 0 0 -2.0841 0.4971 -1.6075 H 0 0 0 0 0 0 -2.7596 2.3680 -2.2300 C 0 0 0 0 0 0 -2.0895 2.8167 -3.1887 O 0 0 0 0 0 0 5.6949 7.0514 -0.9594 C 0 0 0 0 0 0 6.5862 6.2993 -1.4169 O 0 0 0 0 0 0 1.0945 7.7836 -0.4152 H 0 0 0 0 0 0 3.4843 8.4027 -0.1230 H 0 0 0 0 0 0 4.6818 4.8056 -2.1358 H 0 0 0 0 0 0 2.2929 4.1683 -2.4401 H 0 0 0 0 0 0 -0.2380 6.0058 -2.6674 H 0 0 0 0 0 0 -0.5680 6.1248 -0.9558 H 0 0 0 0 0 0 -0.8965 3.8298 -2.4510 H 0 0 0 0 0 0 0.1635 -0.1666 -0.5301 H 0 0 0 0 0 0 1.1993 1.0781 0.1070 H 0 0 0 0 0 0 -0.1246 -0.0591 1.9067 H 0 0 0 0 0 0 -0.4486 1.6503 1.8533 H 0 0 0 0 0 0 -2.5778 0.4617 2.0891 H 0 0 0 0 0 0 -2.2216 -0.5564 0.7133 H 0 0 0 0 0 0 -2.7080 2.4675 0.6269 H 0 0 0 0 0 0 -3.7885 1.2243 0.0517 H 0 0 0 0 0 0 -3.9856 2.5539 -2.0774 O 0 5 0 0 0 0 5.9660 8.1333 -0.3879 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 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 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 M CHG 2 38 -1 39 -1 M END > ZINC02755700 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > -1.81861 > 0.000112053 > 1 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > ZINC02755700-743 $$$$ ZINC02759477 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -2.9780 5.0635 2.1080 C 0 0 0 0 0 0 -2.7615 4.1395 0.9000 C 0 0 0 0 0 0 -2.4634 4.9665 -0.3617 C 0 0 0 0 0 0 -1.6533 3.1035 1.1975 C 0 0 0 0 0 0 -1.4517 2.0300 0.1011 C 0 0 1 0 0 0 -1.1638 2.4944 -0.8431 H 0 0 0 0 0 0 -0.3342 1.0781 0.5629 C 0 0 0 0 0 0 -0.5300 -0.0110 1.1068 O 0 0 0 0 0 0 0.8697 1.6188 0.3362 O 0 0 0 0 0 0 2.0294 0.8879 0.6926 C 0 0 0 0 0 0 -2.6907 1.2752 -0.0596 N 0 0 0 0 0 0 -3.0772 0.7070 -1.2070 C 0 0 0 0 0 0 -2.4433 0.8346 -2.2511 O 0 0 0 0 0 0 -4.3490 -0.1350 -1.1808 C 0 0 0 0 0 0 -5.6559 0.5451 -0.1141 S 0 0 0 0 0 0 -6.9348 -0.7161 -0.3353 C 0 0 0 0 0 0 -8.0754 -0.3860 0.3981 N 0 0 0 0 0 0 -8.0871 0.4622 0.9386 H 0 0 0 0 0 0 -9.1927 -1.1396 0.4322 C 0 0 0 0 0 0 -10.1637 -0.7927 1.0998 O 0 0 0 0 0 0 -9.1306 -2.3598 -0.3732 C 0 0 0 0 0 0 -8.0053 -2.6404 -1.0691 C 0 0 0 0 0 0 -6.8925 -1.8016 -1.0454 N 0 0 0 0 0 0 -7.8135 -3.7490 -1.8637 N 0 0 0 0 0 0 -2.0804 5.6397 2.3357 H 0 0 0 0 0 0 -3.7869 5.7714 1.9232 H 0 0 0 0 0 0 -3.2426 4.4948 3.0001 H 0 0 0 0 0 0 -3.7008 3.6101 0.7337 H 0 0 0 0 0 0 -2.4184 4.3391 -1.2524 H 0 0 0 0 0 0 -3.2421 5.7095 -0.5373 H 0 0 0 0 0 0 -1.5141 5.4967 -0.2780 H 0 0 0 0 0 0 -1.8727 2.6098 2.1463 H 0 0 0 0 0 0 -0.7128 3.6349 1.3556 H 0 0 0 0 0 0 2.0691 -0.0620 0.1578 H 0 0 0 0 0 0 2.9220 1.4594 0.4389 H 0 0 0 0 0 0 2.0471 0.6846 1.7642 H 0 0 0 0 0 0 -3.2237 1.0774 0.7720 H 0 0 0 0 0 0 -4.7349 -0.2278 -2.1968 H 0 0 0 0 0 0 -4.0939 -1.1404 -0.8448 H 0 0 0 0 0 0 -9.9867 -3.0173 -0.3988 H 0 0 0 0 0 0 -6.9511 -3.8827 -2.3722 H 0 0 0 0 0 0 -8.5274 -4.4483 -2.0099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 23 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 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02759477 > 5_S_11_7_4_6 > -50.9048 > 0.000122849 > 1 > 5_S_11_7_4_6 > 5_S_11_7_4_6 > ZINC02759477-744 $$$$ ZINC02759477 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -2.8613 5.1910 2.0622 C 0 0 0 0 0 0 -2.6879 4.2128 0.8905 C 0 0 0 0 0 0 -2.3783 4.9787 -0.4065 C 0 0 0 0 0 0 -1.6093 3.1550 1.2186 C 0 0 0 0 0 0 -1.4581 2.0280 0.1686 C 0 0 1 0 0 0 -1.1759 2.4408 -0.8008 H 0 0 0 0 0 0 -0.3575 1.0648 0.6514 C 0 0 0 0 0 0 -0.5711 -0.0109 1.2150 O 0 0 0 0 0 0 0.8561 1.5782 0.4120 O 0 0 0 0 0 0 2.0024 0.8359 0.7873 C 0 0 0 0 0 0 -2.7233 1.3080 0.0599 N 0 0 0 0 0 0 -3.1158 0.6375 -1.0283 C 0 0 0 0 0 0 -2.4603 0.6230 -2.0667 O 0 0 0 0 0 0 -4.4234 -0.1491 -0.9521 C 0 0 0 0 0 0 -5.5631 0.4115 0.3552 S 0 0 0 0 0 0 -6.9950 -0.7130 0.2309 C 0 0 0 0 0 0 -8.0083 -0.6676 1.0406 N 0 0 0 0 0 0 -6.1053 -1.6232 -1.4421 H 0 0 0 0 0 0 -9.0713 -1.5658 0.8829 C 0 0 0 0 0 0 -10.0464 -1.5510 1.6313 O 0 0 0 0 0 0 -8.9773 -2.5331 -0.2175 C 0 0 0 0 0 0 -7.9050 -2.5437 -1.0371 C 0 0 0 0 0 0 -6.8938 -1.6232 -0.8188 N 0 0 0 0 0 0 -7.8521 -3.4683 -2.0626 N 0 0 0 0 0 0 -1.9435 5.7467 2.2582 H 0 0 0 0 0 0 -3.6497 5.9162 1.8572 H 0 0 0 0 0 0 -3.1345 4.6670 2.9788 H 0 0 0 0 0 0 -3.6457 3.7077 0.7564 H 0 0 0 0 0 0 -2.3622 4.3150 -1.2714 H 0 0 0 0 0 0 -3.1362 5.7376 -0.6041 H 0 0 0 0 0 0 -1.4127 5.4825 -0.3532 H 0 0 0 0 0 0 -1.8314 2.7099 2.1906 H 0 0 0 0 0 0 -0.6506 3.6623 1.3422 H 0 0 0 0 0 0 2.0259 -0.1272 0.2755 H 0 0 0 0 0 0 2.9052 1.3854 0.5212 H 0 0 0 0 0 0 2.0155 0.6581 1.8634 H 0 0 0 0 0 0 -3.2907 1.2331 0.8905 H 0 0 0 0 0 0 -4.9202 -0.0683 -1.9192 H 0 0 0 0 0 0 -4.1708 -1.1969 -0.7881 H 0 0 0 0 0 0 -9.7891 -3.2331 -0.3516 H 0 0 0 0 0 0 -7.0878 -3.5498 -2.7174 H 0 0 0 0 0 0 -8.6013 -4.1334 -2.2043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02759477 > 5_S_11_7_4_6 > -17.1296 > 7.2436e-05 > 1 > 5_S_11_7_4_6 > 5_S_11_7_4_6 > ZINC02759477-745 $$$$ ZINC02759477 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -3.0054 5.1925 1.8668 C 0 0 0 0 0 0 -2.7514 4.1842 0.7360 C 0 0 0 0 0 0 -2.3456 4.9155 -0.5544 C 0 0 0 0 0 0 -1.7039 3.1326 1.1682 C 0 0 0 0 0 0 -1.4833 1.9780 0.1617 C 0 0 1 0 0 0 -1.1338 2.3640 -0.7967 H 0 0 0 0 0 0 -0.4212 1.0289 0.7462 C 0 0 0 0 0 0 -0.6744 -0.0125 1.3556 O 0 0 0 0 0 0 0.8093 1.5181 0.5424 O 0 0 0 0 0 0 1.9261 0.7822 1.0078 C 0 0 0 0 0 0 -2.7385 1.2559 -0.0165 N 0 0 0 0 0 0 -3.0646 0.5648 -1.1131 C 0 0 0 0 0 0 -2.3462 0.5332 -2.1091 O 0 0 0 0 0 0 -4.3805 -0.2057 -1.0961 C 0 0 0 0 0 0 -5.4760 0.2087 0.3018 S 0 0 0 0 0 0 -6.8752 -0.8398 -0.0223 C 0 0 0 0 0 0 -7.8784 -0.7159 0.8328 N 0 0 0 0 0 0 -10.7075 -1.9671 1.2708 H 0 0 0 0 0 0 -8.9458 -1.4915 0.6199 C 0 0 0 0 0 0 -9.9953 -1.3886 1.4808 O 0 0 0 0 0 0 -9.0010 -2.3910 -0.4542 C 0 0 0 0 0 0 -7.8746 -2.4230 -1.2813 C 0 0 0 0 0 0 -6.8091 -1.6518 -1.0727 N 0 0 0 0 0 0 -7.8083 -3.2366 -2.3348 N 0 0 0 0 0 0 -2.1020 5.7508 2.1148 H 0 0 0 0 0 0 -3.7741 5.9137 1.5865 H 0 0 0 0 0 0 -3.3466 4.6921 2.7738 H 0 0 0 0 0 0 -3.6984 3.6769 0.5456 H 0 0 0 0 0 0 -2.2703 4.2291 -1.3982 H 0 0 0 0 0 0 -3.0839 5.6708 -0.8259 H 0 0 0 0 0 0 -1.3838 5.4176 -0.4446 H 0 0 0 0 0 0 -1.9981 2.7131 2.1325 H 0 0 0 0 0 0 -0.7540 3.6396 1.3475 H 0 0 0 0 0 0 1.9609 -0.2047 0.5445 H 0 0 0 0 0 0 2.8479 1.3080 0.7597 H 0 0 0 0 0 0 1.8852 0.6567 2.0906 H 0 0 0 0 0 0 -3.3648 1.1857 0.7719 H 0 0 0 0 0 0 -4.9063 -0.0107 -2.0311 H 0 0 0 0 0 0 -4.1523 -1.2714 -1.0702 H 0 0 0 0 0 0 -9.8562 -3.0221 -0.6372 H 0 0 0 0 0 0 -6.9776 -3.2380 -2.9074 H 0 0 0 0 0 0 -8.5482 -3.8710 -2.5878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02759477 > 5_S_11_7_4_6 > -175.749 > 9.16547e-05 > 1 > 5_S_11_7_4_6 > 5_S_11_7_4_6 > ZINC02759477-746 $$$$ ZINC02767845 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.0831 -1.9151 0.5353 C 0 0 0 0 0 0 -3.5684 -0.5659 0.4763 N 0 0 0 0 0 0 -2.2653 -0.1343 0.5919 C 0 0 0 0 0 0 -2.2655 1.2258 0.4543 C 0 0 0 0 0 0 -3.6439 1.5305 0.2644 C 0 0 0 0 0 0 -4.4228 0.4590 0.2861 N 0 0 0 0 0 0 -1.1201 2.2149 0.5143 C 0 0 0 0 0 0 0.2338 1.7054 0.3120 N 0 0 0 0 0 0 0.7194 0.7733 -0.5191 C 0 0 0 0 0 0 0.0400 0.1707 -1.3511 O 0 0 0 0 0 0 2.2081 0.4693 -0.3234 C 0 0 1 0 0 0 2.3008 0.0511 0.6806 H 0 0 0 0 0 0 2.8770 -0.4939 -1.3286 C 0 0 2 0 0 0 2.2059 -1.2196 -1.7894 H 0 0 0 0 0 0 4.1364 -1.1237 -0.7205 C 0 0 0 0 0 0 5.0878 0.0726 -0.6754 C 0 0 0 0 0 0 4.2490 1.1808 -1.3409 C 0 0 2 0 0 0 4.8420 1.9626 -1.8164 H 0 0 0 0 0 0 3.0806 1.7231 -0.4960 C 0 0 2 0 0 0 2.5651 2.4820 -1.0858 H 0 0 0 0 0 0 3.4324 2.3638 0.8508 C 0 0 0 0 0 0 2.4742 2.5093 1.6468 O 0 0 0 0 0 0 3.5027 0.3853 -2.2555 O 0 0 0 0 0 0 -4.7564 -2.0132 1.3866 H 0 0 0 0 0 0 -4.6273 -2.1390 -0.3823 H 0 0 0 0 0 0 -3.2621 -2.6239 0.6435 H 0 0 0 0 0 0 -1.4445 -0.8186 0.7487 H 0 0 0 0 0 0 -4.1003 2.4987 0.1195 H 0 0 0 0 0 0 -1.1167 2.7253 1.4776 H 0 0 0 0 0 0 -1.2666 3.0009 -0.2269 H 0 0 0 0 0 0 0.9684 2.1076 0.9183 H 0 0 0 0 0 0 4.5300 -1.9003 -1.3762 H 0 0 0 0 0 0 3.9574 -1.5601 0.2623 H 0 0 0 0 0 0 5.9865 -0.1287 -1.2577 H 0 0 0 0 0 0 5.3956 0.3343 0.3375 H 0 0 0 0 0 0 4.6083 2.7263 1.0586 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 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 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02767845 > 11_R_9_13_19_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_17_11_20 > -15.4306 > 0.000124611 > 1 > 11_R_9_13_19_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_17_11_20 > 11_R_9_13_19_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_17_11_20 > ZINC02767845-747 $$$$ ZINC02772848 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.5402 -1.2476 2.9989 C 0 0 0 0 0 0 4.6510 -1.9666 3.4846 C 0 0 0 0 0 0 5.7290 -2.2507 2.6254 C 0 0 0 0 0 0 5.7100 -1.8203 1.2860 C 0 0 0 0 0 0 4.5998 -1.1006 0.8027 C 0 0 0 0 0 0 3.5123 -0.8056 1.6528 C 0 0 0 0 0 0 2.4483 -0.0676 1.0779 N 0 0 0 0 0 0 1.3372 0.4592 1.6175 C 0 0 0 0 0 0 0.9796 0.3079 2.7874 O 0 0 0 0 0 0 0.4767 1.2350 0.6146 C 0 0 1 0 0 0 0.1553 0.5079 -0.1336 H 0 0 0 0 0 0 -0.7666 1.9725 1.1578 C 0 0 2 0 0 0 -1.2012 1.5425 2.0609 H 0 0 0 0 0 0 -1.7882 2.2092 0.0385 C 0 0 0 0 0 0 -1.0776 3.2649 -0.8096 C 0 0 0 0 0 0 0.2029 3.5291 0.0056 C 0 0 2 0 0 0 0.6283 4.5219 -0.1433 H 0 0 0 0 0 0 1.2500 2.4001 -0.0251 C 0 0 2 0 0 0 2.0886 2.7061 0.6017 H 0 0 0 0 0 0 1.8288 2.0199 -1.3920 C 0 0 0 0 0 0 2.4245 0.9168 -1.4361 O 0 0 0 0 0 0 -0.3081 3.3099 1.3161 O 0 0 0 0 0 0 7.1667 -3.1169 3.2516 S 0 0 0 0 0 0 7.1673 -3.0472 4.7190 O 0 0 0 0 0 0 7.3157 -4.3999 2.5529 O 0 0 0 0 0 0 8.4548 -2.1334 2.7385 N 0 0 0 0 0 0 2.7255 -1.0422 3.6761 H 0 0 0 0 0 0 4.6807 -2.2962 4.5124 H 0 0 0 0 0 0 6.5464 -2.0407 0.6394 H 0 0 0 0 0 0 4.5827 -0.7640 -0.2265 H 0 0 0 0 0 0 2.5522 0.1913 0.0819 H 0 0 0 0 0 0 -2.0200 1.3021 -0.5201 H 0 0 0 0 0 0 -2.7164 2.6087 0.4470 H 0 0 0 0 0 0 -1.6800 4.1701 -0.8807 H 0 0 0 0 0 0 -0.8630 2.9237 -1.8229 H 0 0 0 0 0 0 8.4335 -1.2685 3.2736 H 0 0 0 0 0 0 9.3220 -2.6392 2.8972 H 0 0 0 0 0 0 1.7124 2.8200 -2.3418 O 0 5 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 23 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 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 22 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 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC02772848 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > -23.1182 > 0.000101594 > 1 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > ZINC02772848-748 $$$$ ZINC02774861 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3089 3.3553 0.0100 C 0 0 0 0 0 0 1.0991 1.9297 0.1305 N 0 0 0 0 0 0 2.0301 0.9204 0.2139 C 0 0 0 0 0 0 1.3369 -0.2511 0.3109 C 0 0 0 0 0 0 -0.0379 0.1296 0.2755 C 0 0 0 0 0 0 -0.1584 1.4513 0.1739 N 0 0 0 0 0 0 -1.2038 -0.7785 0.3362 C 0 0 0 0 0 0 -1.0169 -2.0910 0.5368 N 0 0 0 0 0 0 -2.2609 -2.6694 0.5259 N 0 0 0 0 0 0 -3.1112 -1.6674 0.3119 C 0 0 0 0 0 0 -2.5189 -0.4637 0.2052 N 0 0 0 0 0 0 -3.1674 0.8171 -0.0439 C 0 0 0 0 0 0 -3.3402 1.0699 -1.5509 C 0 0 1 0 0 0 -4.1379 0.4339 -1.9377 H 0 0 0 0 0 0 -3.6367 2.5282 -1.9105 C 0 0 0 0 0 0 -2.9473 2.6780 -3.2494 C 0 0 0 0 0 0 -1.7048 1.8222 -3.0431 C 0 0 0 0 0 0 -2.1616 0.7173 -2.2741 O 0 0 0 0 0 0 -4.8618 -1.8670 0.1805 S 0 0 0 0 0 0 -4.9497 -3.6922 0.2019 C 0 0 0 0 0 0 -6.3630 -4.2531 0.0502 C 0 0 0 0 0 0 -6.5636 -5.4603 0.0491 O 0 0 0 0 0 0 -7.3692 -3.3959 -0.0804 N 0 0 0 0 0 0 0.8881 3.8626 0.8784 H 0 0 0 0 0 0 2.3749 3.5755 -0.0496 H 0 0 0 0 0 0 0.8187 3.7235 -0.8915 H 0 0 0 0 0 0 3.0927 1.1147 0.1962 H 0 0 0 0 0 0 1.7365 -1.2512 0.3901 H 0 0 0 0 0 0 -4.1368 0.8364 0.4535 H 0 0 0 0 0 0 -2.5964 1.6101 0.4319 H 0 0 0 0 0 0 -4.7039 2.7475 -1.9497 H 0 0 0 0 0 0 -3.1769 3.2055 -1.1893 H 0 0 0 0 0 0 -2.7145 3.7127 -3.5020 H 0 0 0 0 0 0 -3.5645 2.2577 -4.0444 H 0 0 0 0 0 0 -0.9536 2.3673 -2.4697 H 0 0 0 0 0 0 -1.2508 1.4993 -3.9802 H 0 0 0 0 0 0 -4.3347 -4.0928 -0.6050 H 0 0 0 0 0 0 -4.5315 -4.0647 1.1378 H 0 0 0 0 0 0 -7.1633 -2.4081 -0.0742 H 0 0 0 0 0 0 -8.3037 -3.7558 -0.1810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02774861 > 13_R_18_12_15_14 > -26.9632 > 5.64003e-05 > 1 > 13_R_18_12_15_14 > 13_R_18_12_15_14 > ZINC02774861-749 $$$$ ZINC02778436 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.4059 3.7018 0.9540 C 0 0 0 0 0 0 5.7701 3.4317 -0.5124 C 0 0 0 0 0 0 5.7064 2.0133 -0.8488 N 0 0 0 0 0 0 4.6331 1.2429 -1.1347 C 0 0 0 0 0 0 4.9379 -0.0236 -1.4186 N 0 0 0 0 0 0 6.3049 -0.1029 -1.3057 N 0 0 0 0 0 0 6.7150 1.1219 -0.9664 C 0 0 0 0 0 0 8.4006 1.5634 -0.6833 S 0 0 0 0 0 0 9.1789 -0.0687 -0.9469 C 0 0 0 0 0 0 10.6960 -0.0765 -0.7644 C 0 0 0 0 0 0 11.3390 -1.1095 -0.8946 O 0 0 0 0 0 0 11.2991 1.0673 -0.4607 N 0 0 0 0 0 0 3.2220 1.7373 -1.1188 C 0 0 0 0 0 0 2.4480 1.2206 0.1033 C 0 0 0 0 0 0 1.0930 1.7322 0.1406 N 0 0 0 0 0 0 -0.0944 1.0275 0.0823 C 0 0 0 0 0 0 -1.0766 1.9667 0.1742 C 0 0 0 0 0 0 -0.4264 3.2210 0.2925 C 0 0 0 0 0 0 0.8936 3.0685 0.2739 N 0 0 0 0 0 0 -2.5205 1.7271 0.1576 N 0 3 0 0 0 0 -2.9002 0.5662 0.0503 O 0 0 0 0 0 0 -3.2611 2.6988 0.2511 O 0 5 0 0 0 0 4.3758 3.4201 1.1718 H 0 0 0 0 0 0 6.0577 3.1495 1.6319 H 0 0 0 0 0 0 5.5089 4.7618 1.1882 H 0 0 0 0 0 0 6.7728 3.8061 -0.7181 H 0 0 0 0 0 0 5.1109 3.9860 -1.1802 H 0 0 0 0 0 0 8.7476 -0.7916 -0.2533 H 0 0 0 0 0 0 8.9535 -0.4192 -1.9549 H 0 0 0 0 0 0 10.7349 1.8979 -0.3603 H 0 0 0 0 0 0 12.2983 1.0719 -0.3389 H 0 0 0 0 0 0 2.7324 1.4034 -2.0340 H 0 0 0 0 0 0 3.2023 2.8254 -1.1459 H 0 0 0 0 0 0 2.9495 1.5119 1.0266 H 0 0 0 0 0 0 2.4157 0.1301 0.0941 H 0 0 0 0 0 0 -0.1453 -0.0471 -0.0164 H 0 0 0 0 0 0 -0.8568 4.2074 0.3897 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 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 37 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 > ZINC02778436 > -42.3595 > 9.99652e-05 > 1 > ZINC02778436-750 $$$$ ZINC02778577 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.5714 1.2140 -2.3473 C 0 0 0 0 0 0 6.2578 -0.0083 -3.1516 C 0 0 0 0 0 0 5.7789 -1.2314 -2.7612 C 0 0 0 0 0 0 5.6951 -1.9579 -3.9849 C 0 0 0 0 0 0 6.1000 -1.2586 -5.0331 N 0 0 0 0 0 0 6.4273 -0.0555 -4.5223 N 0 0 0 0 0 0 6.8968 0.9839 -5.4146 C 0 0 0 0 0 0 5.4393 -1.6953 -1.3555 C 0 0 2 0 0 0 6.3643 -1.7669 -0.7822 H 0 0 0 0 0 0 4.7866 -3.0880 -1.3278 C 0 0 0 0 0 0 4.6178 -0.7482 -0.6114 N 0 0 0 0 0 0 3.4951 -0.1168 -0.9834 C 0 0 0 0 0 0 2.8294 -0.4339 -1.9705 O 0 0 0 0 0 0 3.1332 1.1025 -0.1287 C 0 0 1 0 0 0 3.8619 1.8711 -0.3918 H 0 0 0 0 0 0 1.7124 1.6858 -0.2894 C 0 0 2 0 0 0 1.2425 1.5006 -1.2560 H 0 0 0 0 0 0 1.6806 3.1591 0.1354 C 0 0 0 0 0 0 1.8624 3.0465 1.6496 C 0 0 0 0 0 0 1.8837 1.5203 1.8629 C 0 0 2 0 0 0 1.5559 1.2052 2.8539 H 0 0 0 0 0 0 3.1568 0.8007 1.3789 C 0 0 2 0 0 0 3.0280 -0.2655 1.5687 H 0 0 0 0 0 0 4.4838 1.2169 2.0226 C 0 0 0 0 0 0 5.5167 0.8288 1.4264 O 0 0 0 0 0 0 1.0057 1.1292 0.8129 O 0 0 0 0 0 0 7.4822 1.6980 -2.6972 H 0 0 0 0 0 0 5.7542 1.9322 -2.4086 H 0 0 0 0 0 0 6.7142 0.9683 -1.2941 H 0 0 0 0 0 0 5.3613 -2.9730 -4.1407 H 0 0 0 0 0 0 7.9595 1.1558 -5.2460 H 0 0 0 0 0 0 6.7427 0.6922 -6.4540 H 0 0 0 0 0 0 6.3471 1.9054 -5.2232 H 0 0 0 0 0 0 4.5671 -3.3935 -0.3044 H 0 0 0 0 0 0 3.8473 -3.0947 -1.8823 H 0 0 0 0 0 0 5.4424 -3.8424 -1.7616 H 0 0 0 0 0 0 5.0612 -0.3058 0.2095 H 0 0 0 0 0 0 2.4600 3.7526 -0.3427 H 0 0 0 0 0 0 0.7143 3.6039 -0.1017 H 0 0 0 0 0 0 1.0176 3.4942 2.1722 H 0 0 0 0 0 0 2.7723 3.5302 2.0061 H 0 0 0 0 0 0 4.4639 1.8666 3.0876 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC02778577 > 8_S_11_3_10_9 > 14_R_12_16_22_15 > 16_S_26_14_18_17 > 20_R_26_22_19_21 > 22_R_24_20_14_23 > -16.8822 > 6.3724e-05 > 1 > 8_S_11_3_10_9 > 14_R_12_16_22_15 > 16_S_26_14_18_17 > 20_R_26_22_19_21 > 22_R_24_20_14_23 > 8_S_11_3_10_9 > 14_R_12_16_22_15 > 16_S_26_14_18_17 > 20_R_26_22_19_21 > 22_R_24_20_14_23 > ZINC02778577-751 $$$$ ZINC02785021 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.7950 -9.2148 -1.0743 C 0 0 0 0 0 0 5.7229 -8.3494 -0.6347 N 0 0 0 0 0 0 4.7068 -8.6103 0.2575 C 0 0 0 0 0 0 3.9322 -7.4871 0.3526 C 0 0 0 0 0 0 4.5852 -6.5727 -0.5303 C 0 0 0 0 0 0 5.6446 -7.0999 -1.1252 N 0 0 0 0 0 0 2.7694 -7.3520 1.1932 C 0 0 0 0 0 0 2.1798 -6.2656 1.7424 C 0 0 0 0 0 0 2.6264 -4.8827 1.7176 C 0 0 0 0 0 0 3.6272 -4.3684 1.2225 O 0 0 0 0 0 0 1.6830 -4.2411 2.4162 N 0 0 0 0 0 0 0.7338 -5.1620 2.8514 C 0 0 0 0 0 0 1.0101 -6.3601 2.4736 N 0 0 0 0 0 0 -0.6617 -4.5131 3.8237 S 0 0 0 0 0 0 -1.5756 -6.0547 4.1345 C 0 0 0 0 0 0 -2.8727 -5.8668 4.9192 C 0 0 0 0 0 0 -3.3365 -6.7835 5.5837 O 0 0 0 0 0 0 -3.4962 -4.6945 4.8551 N 0 0 0 0 0 0 1.6644 -2.8020 2.7146 C 0 0 0 0 0 0 0.8053 -2.0156 1.7073 C 0 0 0 0 0 0 0.8019 -0.5096 1.9871 C 0 0 0 0 0 0 -0.0662 0.1134 1.0572 O 0 0 0 0 0 0 -0.1079 1.5224 1.2076 C 0 0 0 0 0 0 7.7556 -8.7643 -0.8227 H 0 0 0 0 0 0 6.7189 -10.1872 -0.5880 H 0 0 0 0 0 0 6.7370 -9.3504 -2.1546 H 0 0 0 0 0 0 4.6189 -9.5681 0.7485 H 0 0 0 0 0 0 4.3177 -5.5592 -0.7883 H 0 0 0 0 0 0 2.2358 -8.2734 1.3760 H 0 0 0 0 0 0 -1.8123 -6.5317 3.1829 H 0 0 0 0 0 0 -0.9302 -6.7437 4.6809 H 0 0 0 0 0 0 -3.1025 -3.9384 4.3175 H 0 0 0 0 0 0 -4.3535 -4.5865 5.3737 H 0 0 0 0 0 0 2.6868 -2.4202 2.6822 H 0 0 0 0 0 0 1.3305 -2.6199 3.7362 H 0 0 0 0 0 0 -0.2218 -2.3805 1.7250 H 0 0 0 0 0 0 1.1744 -2.1875 0.6949 H 0 0 0 0 0 0 1.8122 -0.1077 1.8927 H 0 0 0 0 0 0 0.4593 -0.3138 3.0046 H 0 0 0 0 0 0 0.8760 1.9661 1.0488 H 0 0 0 0 0 0 -0.7904 1.9493 0.4727 H 0 0 0 0 0 0 -0.4633 1.8042 2.1997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 13 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 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02785021 > -10.4499 > 0.000115003 > 1 > ZINC02785021-752 $$$$ ZINC02785477 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2831 10.8974 -0.6617 C 0 0 0 0 0 0 0.8647 10.0970 0.5781 C 0 0 0 0 0 0 0.6110 8.7064 0.2573 N 0 0 0 0 0 0 1.3445 7.5922 0.5998 C 0 0 0 0 0 0 0.7171 6.4963 0.0745 C 0 0 0 0 0 0 -0.4259 7.0613 -0.5704 C 0 0 0 0 0 0 -0.4756 8.3804 -0.4669 N 0 0 0 0 0 0 1.1699 5.1356 0.2172 C 0 0 0 0 0 0 0.5054 3.9583 0.1741 C 0 0 0 0 0 0 -0.9256 3.7289 0.0631 C 0 0 0 0 0 0 -1.8645 4.5197 -0.0048 O 0 0 0 0 0 0 -1.0264 2.3945 0.0747 N 0 0 0 0 0 0 0.2459 1.8440 0.2065 C 0 0 0 0 0 0 1.1615 2.7451 0.2705 N 0 0 0 0 0 0 0.3593 0.0280 0.2710 S 0 0 0 0 0 0 2.1595 -0.1698 0.4575 C 0 0 0 0 0 0 2.6412 -1.6174 0.5572 C 0 0 0 0 0 0 3.8313 -1.8651 0.6952 O 0 0 0 0 0 0 1.7509 -2.6025 0.4920 N 0 0 0 0 0 0 -2.2756 1.6261 -0.0247 C 0 0 0 0 0 0 -2.8540 1.2821 1.3580 C 0 0 0 0 0 0 2.1873 10.4852 -1.1098 H 0 0 0 0 0 0 0.4986 10.8804 -1.4193 H 0 0 0 0 0 0 1.4772 11.9391 -0.4072 H 0 0 0 0 0 0 -0.0405 10.5205 1.0154 H 0 0 0 0 0 0 1.6409 10.1469 1.3422 H 0 0 0 0 0 0 2.2489 7.6715 1.1844 H 0 0 0 0 0 0 -1.2057 6.5733 -1.1353 H 0 0 0 0 0 0 2.2395 5.0254 0.3224 H 0 0 0 0 0 0 2.6585 0.3029 -0.3892 H 0 0 0 0 0 0 2.4844 0.3639 1.3514 H 0 0 0 0 0 0 0.7718 -2.3917 0.3789 H 0 0 0 0 0 0 2.0871 -3.5501 0.5593 H 0 0 0 0 0 0 -3.0105 2.2167 -0.5752 H 0 0 0 0 0 0 -2.1393 0.7245 -0.6218 H 0 0 0 0 0 0 -2.1718 0.6615 1.9393 H 0 0 0 0 0 0 -3.0582 2.1860 1.9339 H 0 0 0 0 0 0 -3.7935 0.7377 1.2596 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 7 1 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 8 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 14 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 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02785477 > -7.0275 > 0.000136827 > 1 > ZINC02785477-753 $$$$ ZINC02785732 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.2404 1.7744 5.4076 C 0 0 0 0 0 0 4.1499 2.1691 6.3775 C 0 0 0 0 0 0 4.3737 3.0926 7.4100 C 0 0 0 0 0 0 3.2719 3.3772 8.2307 C 0 0 0 0 0 0 2.0766 2.7971 8.0399 N 0 0 0 0 0 0 1.9877 1.9442 7.0354 C 0 0 0 0 0 0 2.9547 1.5895 6.1975 N 0 0 0 0 0 0 0.7550 1.3973 6.8294 N 0 0 0 0 0 0 0.3641 1.2523 5.5010 N 0 0 0 0 0 0 -0.7336 1.8492 5.0384 C 0 0 0 0 0 0 -1.5656 2.3723 5.7849 O 0 0 0 0 0 0 -0.8493 1.8472 3.5397 C 0 0 0 0 0 0 -1.9569 2.4624 2.8880 C 0 0 0 0 0 0 -1.6865 2.2594 1.5657 C 0 0 0 0 0 0 -0.4944 1.5662 1.4568 N 0 0 0 0 0 0 0.0268 1.3116 2.6846 N 0 0 0 0 0 0 0.2106 1.1159 0.2739 C 0 0 0 0 0 0 -2.5687 2.7339 0.4637 C 0 0 0 0 0 0 -3.6174 3.3517 0.7599 O 0 0 0 0 0 0 3.3672 4.3656 9.3708 C 0 0 0 0 0 0 5.5864 0.7643 5.6254 H 0 0 0 0 0 0 4.8605 1.7941 4.3856 H 0 0 0 0 0 0 6.0891 2.4547 5.4692 H 0 0 0 0 0 0 5.3338 3.5642 7.5565 H 0 0 0 0 0 0 0.0500 1.8430 7.3998 H 0 0 0 0 0 0 1.0965 0.9713 4.8595 H 0 0 0 0 0 0 -2.8136 2.9744 3.2988 H 0 0 0 0 0 0 -0.4344 0.4475 -0.2967 H 0 0 0 0 0 0 1.1266 0.5918 0.5445 H 0 0 0 0 0 0 0.4554 1.9766 -0.3487 H 0 0 0 0 0 0 2.7594 4.0368 10.2140 H 0 0 0 0 0 0 4.3965 4.4704 9.7123 H 0 0 0 0 0 0 3.0063 5.3417 9.0472 H 0 0 0 0 0 0 -2.2440 2.5082 -0.7245 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC02785732 > -111.667 > 0.000113379 > 1 > ZINC02785732-754 $$$$ ZINC02790679 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.1330 1.2297 3.0702 C 0 0 0 0 0 0 -0.1978 0.7129 2.4997 C 0 0 0 0 0 0 -2.0849 1.2100 0.9844 C 0 0 0 0 0 0 -2.6070 2.2041 -0.0687 C 0 0 0 0 0 0 -1.6426 2.3686 -1.2286 C 0 0 0 0 0 0 -0.3621 1.9632 -1.1265 C 0 0 0 0 0 0 0.2275 1.3290 0.1249 C 0 0 0 0 0 0 -2.2116 2.9190 -2.3659 N 0 0 0 0 0 0 -1.5614 2.9799 -3.5958 N 0 0 0 0 0 0 -2.2771 2.9063 -4.7247 C 0 0 0 0 0 0 -3.4972 2.7481 -4.7026 O 0 0 0 0 0 0 -1.5179 3.0327 -6.0424 C 0 0 0 0 0 0 -2.4133 3.4987 -7.2109 C 0 0 0 0 0 0 -1.6981 3.5964 -8.4728 N 0 0 0 0 0 0 -2.1433 3.5032 -9.7253 C 0 0 0 0 0 0 -1.2046 3.6864 -10.6405 N 0 0 0 0 0 0 -0.1140 3.9261 -9.8383 C 0 0 0 0 0 0 -0.3777 3.8897 -8.5227 N 0 0 0 0 0 0 1.2425 4.2006 -10.3734 N 0 3 0 0 0 0 1.3935 4.2288 -11.5915 O 0 0 0 0 0 0 2.1548 4.3827 -9.5698 O 0 5 0 0 0 0 1.9669 1.0811 2.3834 H 0 0 0 0 0 0 1.0838 2.2899 3.3221 H 0 0 0 0 0 0 1.3857 0.6947 3.9873 H 0 0 0 0 0 0 -0.9482 0.7831 3.2896 H 0 0 0 0 0 0 -0.1156 -0.3471 2.2510 H 0 0 0 0 0 0 -2.7088 1.2793 1.8773 H 0 0 0 0 0 0 -2.1825 0.1876 0.6132 H 0 0 0 0 0 0 -2.7535 3.1842 0.3891 H 0 0 0 0 0 0 -3.5859 1.8838 -0.4320 H 0 0 0 0 0 0 0.3118 2.0491 -1.9679 H 0 0 0 0 0 0 0.4117 0.2733 -0.0825 H 0 0 0 0 0 0 1.1940 1.7958 0.3182 H 0 0 0 0 0 0 -3.2184 3.0593 -2.4393 H 0 0 0 0 0 0 -0.5717 3.1785 -3.5897 H 0 0 0 0 0 0 -0.6954 3.7354 -5.9032 H 0 0 0 0 0 0 -1.0746 2.0651 -6.2792 H 0 0 0 0 0 0 -3.2465 2.8070 -7.3471 H 0 0 0 0 0 0 -2.8473 4.4752 -6.9910 H 0 0 0 0 0 0 -3.1753 3.2972 -9.9741 H 0 0 0 0 0 0 -0.6609 1.4827 1.3137 N 0 3 2 0 0 0 -0.6289 2.4599 1.5718 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 25 1 0 0 0 2 26 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 41 42 1 0 0 0 M CHG 3 19 1 21 -1 41 1 M END > ZINC02790679 > 41_R_7_3_2_42 > 62.0839 > 0.000194707 > 1 > 41_R_7_3_2_42 > 41_R_7_3_2_42 > ZINC02790679-755 $$$$ ZINC02803647 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1165 0.4354 -1.5459 C 0 0 0 0 0 0 -0.0565 1.8251 -1.7095 C 0 0 0 0 0 0 0.5217 2.7427 -0.8094 C 0 0 0 0 0 0 1.2960 2.2368 0.2659 C 0 0 0 0 0 0 1.4729 0.8486 0.4359 C 0 0 0 0 0 0 0.8832 -0.0623 -0.4687 C 0 0 0 0 0 0 1.0610 -1.5048 -0.2906 C 0 0 0 0 0 0 0.1735 -3.3279 -0.2899 H 0 0 0 0 0 0 2.2615 -2.0187 0.0056 N 0 0 0 0 0 0 2.4393 -3.3773 0.1674 O 0 0 0 0 0 0 3.7552 -3.6173 0.3672 C 0 0 0 0 0 0 4.6218 -2.7360 0.3911 O 0 0 0 0 0 0 4.0529 -5.0796 0.5574 C 0 0 0 0 0 0 5.1754 -5.4557 1.5050 C 0 0 0 0 0 0 5.3678 -5.6095 0.0193 C 0 0 0 0 0 0 0.2853 4.0801 -1.0569 O 0 0 0 0 0 0 0.7737 5.0645 -0.1457 C 0 0 0 0 0 0 -0.1288 5.1201 1.0913 C 0 0 0 0 0 0 0.2345 4.6275 2.1521 O 0 0 0 0 0 0 -1.3262 5.6781 0.9616 N 0 0 0 0 0 0 -0.3365 -0.2363 -2.2627 H 0 0 0 0 0 0 -0.6421 2.2017 -2.5373 H 0 0 0 0 0 0 1.7544 2.8945 0.9906 H 0 0 0 0 0 0 2.0509 0.5020 1.2822 H 0 0 0 0 0 0 3.1435 -1.5072 0.0645 H 0 0 0 0 0 0 3.2015 -5.7561 0.5174 H 0 0 0 0 0 0 5.7298 -4.6588 1.9990 H 0 0 0 0 0 0 5.0558 -6.3653 2.0904 H 0 0 0 0 0 0 5.3761 -6.6214 -0.3812 H 0 0 0 0 0 0 6.0496 -4.9144 -0.4689 H 0 0 0 0 0 0 1.8178 4.9037 0.1252 H 0 0 0 0 0 0 0.7436 6.0341 -0.6438 H 0 0 0 0 0 0 -1.6186 6.0635 0.0773 H 0 0 0 0 0 0 -1.9202 5.7252 1.7751 H 0 0 0 0 0 0 0.0233 -2.3373 -0.4204 N 0 3 0 0 0 0 -0.9100 -1.9792 -0.5592 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 35 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC02803647 > -26.2589 > 9.18519e-05 > 1 > ZINC02803647-756 $$$$ ZINC02820231 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.5143 0.7155 -9.6677 C 0 0 0 0 0 0 6.1062 1.9274 -8.8212 C 0 0 0 0 0 0 5.3499 1.5335 -7.5478 C 0 0 0 0 0 0 5.0200 2.7196 -6.8406 O 0 0 0 0 0 0 4.3284 2.6027 -5.6547 C 0 0 0 0 0 0 4.0118 3.7976 -4.9815 C 0 0 0 0 0 0 3.3056 3.7780 -3.7643 C 0 0 0 0 0 0 2.8992 2.5511 -3.1887 C 0 0 0 0 0 0 3.2184 1.3488 -3.8635 C 0 0 0 0 0 0 3.9235 1.3725 -5.0822 C 0 0 0 0 0 0 2.1770 2.5274 -1.9515 N 0 0 0 0 0 0 2.5088 3.2374 -0.8583 C 0 0 0 0 0 0 3.4689 3.9968 -0.7349 O 0 0 0 0 0 0 1.5565 2.9695 0.2973 C 0 0 0 0 0 0 0.5033 2.0471 -0.3294 C 0 0 2 0 0 0 0.4629 1.0925 0.1967 H 0 0 0 0 0 0 1.0680 1.8009 -1.7310 C 0 0 0 0 0 0 0.4995 1.0536 -2.5287 O 0 0 0 0 0 0 -0.8766 2.5832 -0.4586 N 0 0 1 0 0 0 -0.9729 3.9102 -0.9505 N 0 0 0 0 0 0 -1.4816 4.9313 -0.2514 C 0 0 0 0 0 0 -1.6045 6.0533 -0.7055 O 0 0 0 0 0 0 -1.8300 4.6270 0.9845 N 0 0 0 0 0 0 5.6414 0.1443 -9.9851 H 0 0 0 0 0 0 7.0490 1.0304 -10.5641 H 0 0 0 0 0 0 7.1688 0.0463 -9.1084 H 0 0 0 0 0 0 5.4836 2.5947 -9.4183 H 0 0 0 0 0 0 6.9955 2.4977 -8.5504 H 0 0 0 0 0 0 5.9759 0.8873 -6.9304 H 0 0 0 0 0 0 4.4433 0.9856 -7.8102 H 0 0 0 0 0 0 4.3169 4.7426 -5.4064 H 0 0 0 0 0 0 3.0842 4.7182 -3.2792 H 0 0 0 0 0 0 2.9226 0.3927 -3.4562 H 0 0 0 0 0 0 4.1401 0.4294 -5.5590 H 0 0 0 0 0 0 1.1523 3.9053 0.6817 H 0 0 0 0 0 0 2.0958 2.4740 1.1044 H 0 0 0 0 0 0 -1.4315 1.9629 -1.0507 H 0 0 0 0 0 0 -0.7623 4.0947 -1.9241 H 0 0 0 0 0 0 -1.7295 3.6726 1.2835 H 0 0 0 0 0 0 -2.2272 5.3511 1.5586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 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 35 1 0 0 0 14 36 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 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02820231 > 15_R_19_17_14_16 > -13.5314 > 0.000131265 > 1 > 15_R_19_17_14_16 > 19_S_20_15_37 > 15_R_19_17_14_16 > 19_S_20_15_37 > ZINC02820231-757 $$$$ ZINC02825994 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -5.8658 7.2642 0.0733 C 0 0 0 0 0 0 -6.2170 5.7788 -0.0488 C 0 0 0 0 0 0 -5.0259 5.0128 0.0013 O 0 0 0 0 0 0 -5.0982 3.6708 -0.0916 C 0 0 0 0 0 0 -6.1578 3.0544 -0.2162 O 0 0 0 0 0 0 -3.7623 3.0086 -0.0267 C 0 0 0 0 0 0 -3.6821 1.6011 -0.1200 C 0 0 0 0 0 0 -2.4364 0.9460 -0.0641 C 0 0 0 0 0 0 -1.2477 1.6862 0.0866 C 0 0 0 0 0 0 -1.3189 3.0929 0.1817 C 0 0 0 0 0 0 -2.5650 3.7482 0.1250 C 0 0 0 0 0 0 -0.0764 1.0259 0.1384 N 0 0 0 0 0 0 1.2639 1.6020 0.3158 C 0 0 0 0 0 0 2.4997 0.6463 0.1553 C 0 0 0 0 0 0 3.7581 1.5076 0.5063 C 0 0 0 0 0 0 5.0546 0.8158 0.4395 N 0 0 0 0 0 0 5.8907 0.8879 -0.6009 C 0 0 0 0 0 0 5.6520 1.5790 -1.5845 O 0 0 0 0 0 0 7.1658 0.0628 -0.5251 C 0 0 0 0 0 0 2.3471 -0.5228 1.1114 N 0 3 0 0 0 0 1.4635 -1.3497 0.8923 O 0 0 0 0 0 0 3.0735 -0.5765 2.1039 O 0 5 0 0 0 0 2.6345 0.1442 -1.2683 N 0 3 0 0 0 0 3.1749 -0.9431 -1.4624 O 0 0 0 0 0 0 2.2344 0.8652 -2.1795 O 0 5 0 0 0 0 -5.2119 7.5803 -0.7398 H 0 0 0 0 0 0 -6.7652 7.8789 0.0374 H 0 0 0 0 0 0 -5.3567 7.4705 1.0149 H 0 0 0 0 0 0 -6.7389 5.5912 -0.9885 H 0 0 0 0 0 0 -6.8833 5.4813 0.7623 H 0 0 0 0 0 0 -4.5822 1.0138 -0.2375 H 0 0 0 0 0 0 -2.4088 -0.1314 -0.1403 H 0 0 0 0 0 0 -0.4284 3.6911 0.2974 H 0 0 0 0 0 0 -2.5873 4.8257 0.1985 H 0 0 0 0 0 0 -0.1389 0.0119 0.1071 H 0 0 0 0 0 0 1.3722 2.4336 -0.3817 H 0 0 0 0 0 0 1.2892 2.0386 1.3147 H 0 0 0 0 0 0 3.7752 2.3883 -0.1387 H 0 0 0 0 0 0 3.6581 1.8995 1.5185 H 0 0 0 0 0 0 5.3059 0.2148 1.2132 H 0 0 0 0 0 0 6.9297 -1.0001 -0.4737 H 0 0 0 0 0 0 7.7777 0.2311 -1.4120 H 0 0 0 0 0 0 7.7530 0.3385 0.3506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 4 20 1 22 -1 23 1 25 -1 M END > ZINC02825994 > 62.4255 > 5.67467e-05 > 1 > ZINC02825994-758 $$$$ ZINC02842319 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.7965 2.9288 2.3305 C 0 0 0 0 0 0 -1.6170 3.4228 3.3664 C 0 0 0 0 0 0 -2.5773 2.5767 3.9581 C 0 0 0 0 0 0 -2.7438 1.2502 3.5085 C 0 0 0 0 0 0 -1.9253 0.7566 2.4710 C 0 0 0 0 0 0 -0.9503 1.5968 1.8951 C 0 0 0 0 0 0 0.0999 0.9776 0.5840 S 0 0 0 0 0 0 -0.4987 -0.2524 0.0510 O 0 0 0 0 0 0 1.4977 1.0178 1.0297 O 0 0 0 0 0 0 -0.0679 2.1551 -0.6288 N 0 0 0 0 0 0 -3.6047 3.1942 5.2893 S 0 0 0 0 0 0 -3.7170 4.6528 5.1456 O 0 0 0 0 0 0 -4.8051 2.3498 5.3692 O 0 0 0 0 0 0 -2.6533 2.8790 6.7047 N 0 0 2 0 0 0 -1.5417 3.7794 7.0687 C 0 0 0 0 0 0 -0.1755 3.1583 6.7256 C 0 0 0 0 0 0 -0.0321 1.7534 7.3267 C 0 0 0 0 0 0 -1.1864 0.8542 6.8514 C 0 0 2 0 0 0 -1.1304 0.7648 5.7673 H 0 0 0 0 0 0 -2.5422 1.4981 7.2259 C 0 0 0 0 0 0 -1.0561 -0.5515 7.4562 C 0 0 0 0 0 0 -1.2515 -0.7472 8.6486 O 0 0 0 0 0 0 -0.7175 -1.5542 6.6536 N 0 0 0 0 0 0 -0.0479 3.5567 1.8683 H 0 0 0 0 0 0 -1.5147 4.4401 3.7168 H 0 0 0 0 0 0 -3.4970 0.6229 3.9643 H 0 0 0 0 0 0 -2.0388 -0.2577 2.1153 H 0 0 0 0 0 0 -0.9688 2.0294 -1.0852 H 0 0 0 0 0 0 0.6890 2.0308 -1.2981 H 0 0 0 0 0 0 -1.6596 4.7465 6.5783 H 0 0 0 0 0 0 -1.5981 3.9765 8.1402 H 0 0 0 0 0 0 -0.0451 3.1105 5.6452 H 0 0 0 0 0 0 0.6225 3.8021 7.0979 H 0 0 0 0 0 0 0.9286 1.3219 7.0432 H 0 0 0 0 0 0 -0.0345 1.8173 8.4164 H 0 0 0 0 0 0 -2.6550 1.5305 8.3111 H 0 0 0 0 0 0 -3.3708 0.8904 6.8595 H 0 0 0 0 0 0 -0.5311 -1.4074 5.6757 H 0 0 0 0 0 0 -0.6324 -2.4684 7.0709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02842319 > 18_R_21_20_17_19 > -38.032 > 6.2824e-05 > 1 > 14_R_11_20_15 > 18_R_21_20_17_19 > 14_R_11_20_15 > 18_R_21_20_17_19 > ZINC02842319-759 $$$$ ZINC02843229 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.3377 2.1068 -0.7258 C 0 0 0 0 0 0 1.4015 0.9077 0.0200 C 0 0 0 0 0 0 0.2161 0.1465 0.2194 C 0 0 0 0 0 0 -1.0375 1.7465 -1.0171 C 0 0 0 0 0 0 0.1075 2.5410 -1.2577 C 0 0 0 0 0 0 0.0524 3.7979 -1.9901 C 0 0 0 0 0 0 0.0154 4.7972 -2.5679 N 0 0 0 0 0 0 -2.6760 2.1757 -1.5075 S 0 0 0 0 0 0 -3.4062 2.9802 -0.0446 C 0 0 0 0 0 0 -2.4409 3.9584 0.6242 C 0 0 0 0 0 0 -1.4964 3.5189 1.2821 O 0 0 0 0 0 0 -2.6265 5.2610 0.3856 N 0 0 0 0 0 0 -1.7768 6.3430 0.8733 C 0 0 0 0 0 0 -2.4596 7.0930 2.0349 C 0 0 0 0 0 0 -2.6894 8.5311 1.5540 C 0 0 0 0 0 0 -2.6156 8.4640 0.0305 C 0 0 0 0 0 0 -1.5710 7.3830 -0.2376 C 0 0 0 0 0 0 0.1705 -1.0049 0.9190 N 0 0 0 0 0 0 2.6873 0.4959 0.5639 C 0 0 0 0 0 0 3.7023 0.1620 0.9975 N 0 0 0 0 0 0 2.2285 2.7015 -0.8788 H 0 0 0 0 0 0 -4.3315 3.4817 -0.3305 H 0 0 0 0 0 0 -3.6754 2.2136 0.6823 H 0 0 0 0 0 0 -3.4086 5.5363 -0.1908 H 0 0 0 0 0 0 -0.8048 5.9569 1.1882 H 0 0 0 0 0 0 -3.4111 6.6323 2.3051 H 0 0 0 0 0 0 -1.8412 7.0818 2.9337 H 0 0 0 0 0 0 -1.8903 9.1734 1.9279 H 0 0 0 0 0 0 -3.6335 8.9467 1.9090 H 0 0 0 0 0 0 -2.3536 9.4228 -0.4193 H 0 0 0 0 0 0 -3.5812 8.1601 -0.3759 H 0 0 0 0 0 0 -0.5758 7.8207 -0.1412 H 0 0 0 0 0 0 -1.6380 6.9710 -1.2460 H 0 0 0 0 0 0 -0.6826 -1.5193 1.0889 H 0 0 0 0 0 0 0.9913 -1.3872 1.3760 H 0 0 0 0 0 0 -0.9432 0.5945 -0.3166 N 0 3 0 0 0 0 -1.8181 0.0837 -0.1849 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 18 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 36 2 0 0 0 5 6 1 0 0 0 6 7 3 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 17 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 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC02843229 > 6.99266 > 0.000104879 > 1 > ZINC02843229-760 $$$$ ZINC02845660 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -4.3253 -0.1759 -0.4544 C 0 0 0 0 0 0 -4.7905 1.2346 -0.1458 C 0 0 0 0 0 0 -6.1298 1.4634 0.2287 C 0 0 0 0 0 0 -6.5915 2.7632 0.5137 C 0 0 0 0 0 0 -5.6842 3.8505 0.4284 C 0 0 0 0 0 0 -4.3436 3.6178 0.0557 C 0 0 0 0 0 0 -3.8848 2.3125 -0.2414 C 0 0 0 0 0 0 -2.5925 2.0214 -0.6218 O 0 0 0 0 0 0 -1.7033 3.1089 -0.8809 C 0 0 0 0 0 0 -0.3693 2.5591 -1.3901 C 0 0 0 0 0 0 0.4910 3.3019 -1.8450 O 0 0 0 0 0 0 -0.1796 1.2467 -1.3199 N 0 0 0 0 0 0 -6.1242 5.5722 0.7515 S 0 0 0 0 0 0 -7.3433 5.6666 1.5655 O 0 0 0 0 0 0 -4.9044 6.2756 1.1738 O 0 0 0 0 0 0 -6.4997 6.1979 -0.8026 N 0 0 2 0 0 0 -7.7145 5.7498 -1.4829 C 0 0 0 0 0 0 -7.3420 4.9927 -2.7627 C 0 0 0 0 0 0 -6.3586 4.0193 -2.4469 O 0 0 0 0 0 0 -5.9736 3.2392 -3.5657 C 0 0 0 0 0 0 -8.2610 2.9313 0.9289 Cl 0 0 0 0 0 0 -3.5320 -0.4694 0.2334 H 0 0 0 0 0 0 -5.1375 -0.8975 -0.3630 H 0 0 0 0 0 0 -3.9362 -0.2307 -1.4715 H 0 0 0 0 0 0 -6.8231 0.6377 0.2942 H 0 0 0 0 0 0 -3.6856 4.4707 0.0010 H 0 0 0 0 0 0 -1.5176 3.6833 0.0279 H 0 0 0 0 0 0 -2.1168 3.7776 -1.6377 H 0 0 0 0 0 0 0.6907 0.8584 -1.6432 H 0 0 0 0 0 0 -0.9264 0.6831 -0.9432 H 0 0 0 0 0 0 -5.6797 6.1381 -1.4025 H 0 0 0 0 0 0 -8.3037 5.1166 -0.8201 H 0 0 0 0 0 0 -8.3358 6.6149 -1.7159 H 0 0 0 0 0 0 -8.2294 4.5217 -3.1888 H 0 0 0 0 0 0 -6.9491 5.6865 -3.5079 H 0 0 0 0 0 0 -5.2178 2.5143 -3.2619 H 0 0 0 0 0 0 -6.8219 2.6883 -3.9741 H 0 0 0 0 0 0 -5.5461 3.8607 -4.3536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 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 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02845660 > -40.2033 > 0.00011636 > 1 > 16_S_13_17_31 > 16_S_13_17_31 > ZINC02845660-761 $$$$ ZINC02846230 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6220 1.2341 -0.3566 C 0 0 0 0 0 0 -1.8134 2.1818 -0.3021 C 0 0 0 0 0 0 -1.7348 2.7799 1.1003 C 0 0 2 0 0 0 -1.0251 3.6102 1.1089 H 0 0 0 0 0 0 -1.2055 1.7033 1.8577 O 0 0 0 0 0 0 -0.1488 1.1381 1.0966 C 0 0 0 0 0 0 -3.0864 3.2165 1.6806 C 0 0 0 0 0 0 -2.9106 3.7286 3.0316 N 0 0 0 0 0 0 -2.6067 4.9938 3.3410 C 0 0 0 0 0 0 -2.5003 5.8731 2.4894 O 0 0 0 0 0 0 -2.3748 5.3301 4.8127 C 0 0 0 0 0 0 -2.7046 3.9634 5.9705 S 0 0 0 0 0 0 -2.3517 4.6260 7.5582 C 0 0 0 0 0 0 -2.5056 3.8579 8.6707 N 0 0 0 0 0 0 -2.1367 4.7537 9.5699 C 0 0 0 0 0 0 -1.7970 5.9375 9.0483 N 0 0 0 0 0 0 -1.4862 6.7648 9.5351 H 0 0 0 0 0 0 -1.9324 5.8786 7.7022 N 0 0 0 0 0 0 -2.0931 4.5274 10.9282 N 0 0 0 0 0 0 0.1731 1.6166 -0.9974 H 0 0 0 0 0 0 -0.9232 0.2590 -0.7409 H 0 0 0 0 0 0 -1.7878 2.9452 -1.0803 H 0 0 0 0 0 0 -2.7368 1.6131 -0.4193 H 0 0 0 0 0 0 0.0581 0.1131 1.4057 H 0 0 0 0 0 0 0.7569 1.7280 1.2466 H 0 0 0 0 0 0 -3.5480 3.9725 1.0426 H 0 0 0 0 0 0 -3.7745 2.3717 1.7153 H 0 0 0 0 0 0 -2.9254 3.0630 3.7922 H 0 0 0 0 0 0 -1.3409 5.6537 4.9339 H 0 0 0 0 0 0 -3.0064 6.1777 5.0792 H 0 0 0 0 0 0 -2.3568 3.6192 11.2832 H 0 0 0 0 0 0 -1.8092 5.2184 11.6046 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02846230 > 3_S_5_7_2_4 > -41.0562 > 8.41342e-05 > 1 > 3_S_5_7_2_4 > 3_S_5_7_2_4 > ZINC02846230-762 $$$$ ZINC02854818 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1378 -0.1568 1.5769 C 0 0 0 0 0 0 -0.0629 -0.0098 0.0399 C 0 0 0 0 0 0 -0.1991 1.4376 -0.3377 C 0 0 0 0 0 0 0.9852 1.9017 -0.6837 N 0 3 0 0 0 0 2.0667 0.8311 -0.5625 C 0 0 2 0 0 0 1.2944 -0.4278 -0.3818 N 0 0 2 0 0 0 1.1709 -1.0800 -1.6943 O 0 0 0 0 0 0 2.9026 1.1667 0.7091 C 0 0 0 0 0 0 3.7147 0.0123 1.3374 C 0 0 0 0 0 0 4.9153 -0.4584 0.5023 C 0 0 0 0 0 0 4.5239 -1.0635 -0.8521 C 0 0 0 0 0 0 4.1207 -0.0047 -1.8589 C 0 0 0 0 0 0 3.0512 0.8165 -1.7731 C 0 0 0 0 0 0 2.8525 1.8384 -2.6943 N 0 0 0 0 0 0 3.9292 2.5480 -3.2265 N 0 0 0 0 0 0 4.1752 3.8252 -2.9040 C 0 0 0 0 0 0 5.1041 4.4518 -3.3866 O 0 0 0 0 0 0 3.3506 4.3746 -2.0216 N 0 0 0 0 0 0 1.3535 3.0701 -1.0268 O 0 5 0 0 0 0 -1.4360 2.1901 -0.3580 C 0 0 0 0 0 0 -1.6893 3.3272 -1.0730 C 0 0 0 0 0 0 -3.0312 3.6791 -0.7552 C 0 0 0 0 0 0 -3.4793 2.7335 0.1268 C 0 0 0 0 0 0 -2.5106 1.8103 0.3861 O 0 0 0 0 0 0 -1.2143 -0.8578 -0.5729 C 0 0 0 0 0 0 -1.1258 0.1129 1.9523 H 0 0 0 0 0 0 0.0415 -1.1909 1.8732 H 0 0 0 0 0 0 0.5756 0.4582 2.1184 H 0 0 0 0 0 0 2.0078 -1.5180 -1.7919 H 0 0 0 0 0 0 3.5765 1.9914 0.4686 H 0 0 0 0 0 0 2.2580 1.5914 1.4755 H 0 0 0 0 0 0 3.0659 -0.8331 1.5677 H 0 0 0 0 0 0 4.0942 0.3541 2.3012 H 0 0 0 0 0 0 5.4561 -1.2124 1.0763 H 0 0 0 0 0 0 5.6189 0.3633 0.3562 H 0 0 0 0 0 0 3.7347 -1.8050 -0.7315 H 0 0 0 0 0 0 5.3794 -1.5986 -1.2666 H 0 0 0 0 0 0 4.7936 0.0995 -2.6979 H 0 0 0 0 0 0 2.1552 2.5053 -2.3014 H 0 0 0 0 0 0 4.4900 2.0788 -3.9210 H 0 0 0 0 0 0 2.5304 3.8795 -1.5875 H 0 0 0 0 0 0 3.5139 5.3330 -1.7816 H 0 0 0 0 0 0 -0.9979 3.8432 -1.7272 H 0 0 0 0 0 0 -3.5952 4.5245 -1.1222 H 0 0 0 0 0 0 -4.4147 2.5789 0.6456 H 0 0 0 0 0 0 -1.3311 -0.6889 -1.6447 H 0 0 0 0 0 0 -1.0385 -1.9235 -0.4235 H 0 0 0 0 0 0 -2.1773 -0.6344 -0.1147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M CHG 2 4 1 19 -1 M END > ZINC02854818 > 5_R_4_6_13_8 > 6_R_7_5_2 > 15.1745 > 0.00012529 > 1 > 5_R_4_6_13_8 > 6_R_7_5_2 > 5_R_4_6_13_8 > 6_R_7_5_2 > ZINC02854818-763 $$$$ ZINC02869384 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.5126 0.7245 0.3011 C 0 0 0 0 0 0 -0.3005 1.4579 1.3760 C 0 0 0 0 0 0 -1.8069 1.2805 1.1945 C 0 0 0 0 0 0 -2.5245 0.2500 1.8350 C 0 0 0 0 0 0 -3.8502 0.1067 1.6773 N 0 0 0 0 0 0 -4.4431 0.9706 0.8820 C 0 0 0 0 0 0 -3.9037 1.9767 0.2320 N 0 0 0 0 0 0 -2.5715 2.1416 0.3748 C 0 0 0 0 0 0 -1.9642 3.1537 -0.2885 N 0 0 0 0 0 0 -2.5757 4.1293 -0.9375 C 0 0 0 0 0 0 -2.1013 3.2969 -1.7107 N 0 0 0 0 0 0 -3.4920 5.6247 -0.7656 S 0 0 0 0 0 0 -3.9189 6.0066 -2.4919 C 0 0 0 0 0 0 -4.7935 7.2484 -2.6745 C 0 0 0 0 0 0 -4.9543 7.7375 -3.7848 O 0 0 0 0 0 0 -5.3827 7.7811 -1.6088 N 0 0 0 0 0 0 -5.7805 0.8086 0.7307 N 0 0 0 0 0 0 -1.8606 -0.7664 2.7434 C 0 0 0 0 0 0 0.3189 -0.3481 0.3125 H 0 0 0 0 0 0 1.5822 0.8696 0.4567 H 0 0 0 0 0 0 0.2729 1.0960 -0.6961 H 0 0 0 0 0 0 0.0015 1.1149 2.3652 H 0 0 0 0 0 0 -0.0520 2.5200 1.3592 H 0 0 0 0 0 0 -2.9983 6.1383 -3.0612 H 0 0 0 0 0 0 -4.4380 5.1508 -2.9244 H 0 0 0 0 0 0 -5.2317 7.3714 -0.6995 H 0 0 0 0 0 0 -5.9583 8.5974 -1.7385 H 0 0 0 0 0 0 -6.2390 0.2040 1.3904 H 0 0 0 0 0 0 -6.2903 1.5769 0.3305 H 0 0 0 0 0 0 -1.5116 -0.2861 3.6570 H 0 0 0 0 0 0 -2.5564 -1.5582 3.0231 H 0 0 0 0 0 0 -1.0108 -1.2303 2.2439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02869384 > -87.9077 > 9.58144e-05 > 1 > ZINC02869384-764 $$$$ ZINC02892008 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.8958 1.6707 -1.5510 C 0 0 0 0 0 0 -1.5297 2.0669 -0.2167 C 0 0 0 0 0 0 -2.4926 1.0832 0.1203 O 0 0 0 0 0 0 -3.1218 1.1552 1.3462 C 0 0 0 0 0 0 -3.0078 2.2691 2.2158 C 0 0 0 0 0 0 -3.6803 2.3002 3.4534 C 0 0 0 0 0 0 -4.4669 1.1936 3.8288 C 0 0 0 0 0 0 -4.5906 0.0843 2.9735 C 0 0 0 0 0 0 -3.9198 0.0510 1.7257 C 0 0 0 0 0 0 -3.9779 -1.0086 0.8410 O 0 0 0 0 0 0 -4.8128 -2.1387 1.1176 C 0 0 1 0 0 0 -4.7286 -2.4402 2.1606 H 0 0 0 0 0 0 -6.2780 -1.7951 0.7755 C 0 0 0 0 0 0 -4.3241 -3.3716 0.3274 C 0 0 0 0 0 0 -3.2234 -3.8607 0.6671 O 0 0 0 0 0 0 -3.4934 3.4670 4.3336 C 0 0 0 0 0 0 -4.4018 4.2261 4.9987 C 0 0 0 0 0 0 -5.8701 4.1031 4.8645 C 0 0 0 0 0 0 -6.4638 3.3351 4.1130 O 0 0 0 0 0 0 -6.6143 4.9179 5.6296 N 0 0 0 0 0 0 -6.1679 5.8543 6.4745 C 0 0 0 0 0 0 -6.9332 6.5521 7.1287 O 0 0 0 0 0 0 -4.8403 5.9958 6.5637 N 0 0 0 0 0 0 -3.9142 5.2851 5.9018 C 0 0 0 0 0 0 -2.7267 5.5498 6.0931 O 0 0 0 0 0 0 -0.4188 0.6930 -1.4749 H 0 0 0 0 0 0 -0.1416 2.3933 -1.8606 H 0 0 0 0 0 0 -1.6508 1.6088 -2.3350 H 0 0 0 0 0 0 -0.7589 2.1270 0.5531 H 0 0 0 0 0 0 -2.0032 3.0450 -0.3105 H 0 0 0 0 0 0 -2.4044 3.1198 1.9435 H 0 0 0 0 0 0 -4.9842 1.1819 4.7761 H 0 0 0 0 0 0 -5.2091 -0.7346 3.3024 H 0 0 0 0 0 0 -6.3651 -1.5162 -0.2747 H 0 0 0 0 0 0 -6.9239 -2.6574 0.9406 H 0 0 0 0 0 0 -6.6559 -0.9702 1.3749 H 0 0 0 0 0 0 -2.4483 3.6764 4.5161 H 0 0 0 0 0 0 -7.6132 4.8180 5.5425 H 0 0 0 0 0 0 -4.5000 6.7075 7.1899 H 0 0 0 0 0 0 -5.0677 -3.8458 -0.5634 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 M CHG 1 40 -1 M END > ZINC02892008 > 11_S_10_14_13_12 > -29.1419 > 0.000126016 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC02892008-765 $$$$ ZINC02899055 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.1208 1.8550 -0.1309 C 0 0 0 0 0 0 0.1898 1.1867 -0.2378 N 0 0 0 0 0 0 1.4240 1.9912 -0.0659 C 0 0 1 0 0 0 2.3144 1.3793 -0.2205 H 0 0 0 0 0 0 1.5258 3.1984 -1.0436 C 0 0 0 0 0 0 1.6462 2.8019 -2.5118 C 0 0 0 0 0 0 2.6491 3.0513 -3.1723 O 0 0 0 0 0 0 0.5937 2.2207 -3.0714 N 0 0 0 0 0 0 1.4947 2.4724 1.3892 C 0 0 0 0 0 0 1.9345 1.6615 2.2310 O 0 0 0 0 0 0 0.2886 -0.2083 -0.2837 C 0 0 0 0 0 0 1.3187 -0.8761 -0.3879 O 0 0 0 0 0 0 -0.9365 -0.7667 -0.2603 O 0 0 0 0 0 0 -1.0491 -2.1766 -0.2113 C 0 0 0 0 0 0 -2.4952 -2.6290 -0.1311 C 0 0 0 0 0 0 -3.4065 -1.9526 0.7073 C 0 0 0 0 0 0 -4.7448 -2.3835 0.7932 C 0 0 0 0 0 0 -5.1756 -3.4967 0.0455 C 0 0 0 0 0 0 -4.2669 -4.1798 -0.7864 C 0 0 0 0 0 0 -2.9282 -3.7482 -0.8723 C 0 0 0 0 0 0 -1.6505 1.4976 0.7535 H 0 0 0 0 0 0 -1.0359 2.9343 -0.0118 H 0 0 0 0 0 0 -1.7393 1.6577 -1.0060 H 0 0 0 0 0 0 0.6975 3.8950 -0.9250 H 0 0 0 0 0 0 2.4152 3.7753 -0.7850 H 0 0 0 0 0 0 -0.1769 1.9836 -2.4647 H 0 0 0 0 0 0 0.6486 1.9349 -4.0323 H 0 0 0 0 0 0 -0.5788 -2.6095 -1.0953 H 0 0 0 0 0 0 -0.5150 -2.5564 0.6610 H 0 0 0 0 0 0 -3.0755 -1.0989 1.2832 H 0 0 0 0 0 0 -5.4376 -1.8580 1.4346 H 0 0 0 0 0 0 -6.2021 -3.8267 0.1123 H 0 0 0 0 0 0 -4.5955 -5.0355 -1.3579 H 0 0 0 0 0 0 -2.2331 -4.2759 -1.5090 H 0 0 0 0 0 0 1.0526 3.6144 1.6481 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02899055 > 3_S_2_9_5_4 > -52.368 > 8.06669e-05 > 1 > 3_S_2_9_5_4 > 3_S_2_9_5_4 > ZINC02899055-766 $$$$ ZINC02899056 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.6996 0.2456 -0.9221 C 0 0 0 0 0 0 -2.5748 1.2877 0.1144 N 0 0 0 0 0 0 -1.3481 2.1205 0.1534 C 0 0 2 0 0 0 -1.4151 2.8791 0.9352 H 0 0 0 0 0 0 -1.0553 2.8669 -1.1811 C 0 0 0 0 0 0 -2.1001 3.9154 -1.5502 C 0 0 0 0 0 0 -1.8294 5.1103 -1.6085 O 0 0 0 0 0 0 -3.3124 3.4793 -1.8640 N 0 0 0 0 0 0 -0.1625 1.2263 0.5388 C 0 0 0 0 0 0 -0.0090 0.9855 1.7546 O 0 0 0 0 0 0 -3.4810 1.3621 1.1779 C 0 0 0 0 0 0 -3.4892 2.1913 2.0890 O 0 0 0 0 0 0 -4.4281 0.4128 1.0549 O 0 0 0 0 0 0 -5.3917 0.2654 2.0809 C 0 0 0 0 0 0 -6.3422 -0.8853 1.8072 C 0 0 0 0 0 0 -7.7181 -0.7474 2.0849 C 0 0 0 0 0 0 -8.5998 -1.8205 1.8468 C 0 0 0 0 0 0 -8.1073 -3.0371 1.3352 C 0 0 0 0 0 0 -6.7326 -3.1812 1.0641 C 0 0 0 0 0 0 -5.8516 -2.1083 1.3025 C 0 0 0 0 0 0 -2.6865 -0.7429 -0.4604 H 0 0 0 0 0 0 -3.6284 0.3520 -1.4818 H 0 0 0 0 0 0 -1.8731 0.2544 -1.6313 H 0 0 0 0 0 0 -0.0962 3.3783 -1.0849 H 0 0 0 0 0 0 -0.9226 2.1806 -2.0159 H 0 0 0 0 0 0 -3.4940 2.4950 -1.7366 H 0 0 0 0 0 0 -4.0252 4.1470 -2.0967 H 0 0 0 0 0 0 -4.8888 0.0848 3.0322 H 0 0 0 0 0 0 -5.9586 1.1919 2.1827 H 0 0 0 0 0 0 -8.0985 0.1834 2.4800 H 0 0 0 0 0 0 -9.6534 -1.7100 2.0579 H 0 0 0 0 0 0 -8.7822 -3.8605 1.1524 H 0 0 0 0 0 0 -6.3499 -4.1132 0.6741 H 0 0 0 0 0 0 -4.7956 -2.2199 1.0962 H 0 0 0 0 0 0 0.5321 0.7479 -0.3860 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02899056 > 3_R_2_9_5_4 > -52.368 > 0.000110742 > 1 > 3_R_2_9_5_4 > 3_R_2_9_5_4 > ZINC02899056-767 $$$$ ZINC02901838 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 -8.7162 -0.8853 -1.3352 C 0 0 0 0 0 0 -7.4649 -0.0379 -1.2471 C 0 0 0 0 0 0 -7.5311 1.2955 -1.0873 C 0 0 0 0 0 0 -6.2825 -0.7521 -1.3425 N 0 0 0 0 0 0 -5.0316 -0.1496 -1.2667 N 0 0 0 0 0 0 -3.9076 -0.8689 -1.2441 C 0 0 0 0 0 0 -3.9154 -2.1030 -1.3148 O 0 0 0 0 0 0 -2.5577 -0.1292 -1.1513 C 0 0 1 0 0 0 -2.3133 0.2365 -2.1499 H 0 0 0 0 0 0 -2.5389 1.0567 -0.1288 C 0 0 1 0 0 0 -2.7833 0.6910 0.8698 H 0 0 0 0 0 0 -1.1890 1.7964 -0.0360 C 0 0 0 0 0 0 -1.1812 3.0305 0.0348 O 0 0 0 0 0 0 -0.0649 1.0771 -0.0143 N 0 0 0 0 0 0 1.1860 1.6798 0.0610 N 0 0 0 0 0 0 2.3684 0.9656 -0.0351 C 0 0 0 0 0 0 2.4345 -0.3678 -0.1951 C 0 0 0 0 0 0 3.6196 1.8131 0.0523 C 0 0 0 0 0 0 -3.4836 2.0576 -0.4811 O 0 0 0 0 0 0 -1.6130 -1.1302 -0.7991 O 0 0 0 0 0 0 -9.3098 -0.7764 -0.4268 H 0 0 0 0 0 0 -9.3277 -0.5676 -2.1804 H 0 0 0 0 0 0 -8.4899 -1.9445 -1.4637 H 0 0 0 0 0 0 -6.6524 1.9197 -1.0201 H 0 0 0 0 0 0 -8.4877 1.7934 -1.0193 H 0 0 0 0 0 0 -6.2739 -1.7629 -1.4362 H 0 0 0 0 0 0 -5.0067 0.8597 -1.1484 H 0 0 0 0 0 0 -0.0898 0.0679 -0.1328 H 0 0 0 0 0 0 1.1773 2.6906 0.1549 H 0 0 0 0 0 0 1.5559 -0.9920 -0.2620 H 0 0 0 0 0 0 3.3912 -0.8655 -0.2638 H 0 0 0 0 0 0 4.2317 1.4954 0.8972 H 0 0 0 0 0 0 4.2128 1.7044 -0.8564 H 0 0 0 0 0 0 3.3933 2.8723 0.1811 H 0 0 0 0 0 0 -3.0188 2.8728 -0.2862 H 0 0 0 0 0 0 -2.0778 -1.9453 -0.9940 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 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 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02901838 > 8_R_20_6_10_9 > 10_S_19_12_8_11 > -5.52088 > 3.79851e-05 > 1 > 8_R_20_6_10_9 > 10_S_19_12_8_11 > 8_R_20_6_10_9 > 10_S_19_12_8_11 > ZINC02901838-768 $$$$ ZINC02901840 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 0.3197 3.8319 5.1370 C 0 0 0 0 0 0 0.6031 3.2355 3.7749 C 0 0 0 0 0 0 1.8601 3.1019 3.3164 C 0 0 0 0 0 0 -0.5270 2.8510 3.0731 N 0 0 0 0 0 0 -0.4664 2.2611 1.8160 N 0 0 0 0 0 0 -1.5535 1.7267 1.2522 C 0 0 0 0 0 0 -2.6627 1.7613 1.7939 O 0 0 0 0 0 0 -1.4173 1.0854 -0.1411 C 0 0 1 0 0 0 -1.0114 1.8223 -0.8372 H 0 0 0 0 0 0 -0.5626 -0.2110 -0.1288 C 0 0 2 0 0 0 -0.6929 -0.7455 0.8141 H 0 0 0 0 0 0 0.9416 0.0556 -0.3363 C 0 0 0 0 0 0 1.4995 1.0099 0.2119 O 0 0 0 0 0 0 1.5986 -0.7904 -1.1345 N 0 0 0 0 0 0 2.9568 -0.6459 -1.4016 N 0 0 0 0 0 0 3.6508 -1.4951 -2.2471 C 0 0 0 0 0 0 3.0992 -2.5390 -2.8901 C 0 0 0 0 0 0 5.1182 -1.1580 -2.4044 C 0 0 0 0 0 0 -1.0639 -1.0386 -1.1721 O 0 0 0 0 0 0 -2.7355 0.7420 -0.5685 O 0 0 0 0 0 0 0.8037 3.2409 5.9154 H 0 0 0 0 0 0 0.7095 4.8490 5.1916 H 0 0 0 0 0 0 -0.7476 3.8691 5.3583 H 0 0 0 0 0 0 2.0889 2.6773 2.3501 H 0 0 0 0 0 0 2.6996 3.4225 3.9165 H 0 0 0 0 0 0 -1.4570 2.9330 3.4727 H 0 0 0 0 0 0 0.4554 2.1972 1.3916 H 0 0 0 0 0 0 1.0984 -1.5284 -1.6143 H 0 0 0 0 0 0 3.4114 0.1355 -0.9414 H 0 0 0 0 0 0 3.6981 -3.1636 -3.5374 H 0 0 0 0 0 0 2.0557 -2.7985 -2.7940 H 0 0 0 0 0 0 5.7345 -1.9981 -2.0823 H 0 0 0 0 0 0 5.3471 -0.9506 -3.4504 H 0 0 0 0 0 0 5.4073 -0.2851 -1.8179 H 0 0 0 0 0 0 -1.9673 -0.7302 -1.2613 H 0 0 0 0 0 0 -3.2895 1.0397 0.1534 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 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 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02901840 > 8_R_20_6_10_9 > 10_R_19_12_8_11 > -12.3349 > 0.000103981 > 1 > 8_R_20_6_10_9 > 10_R_19_12_8_11 > 8_R_20_6_10_9 > 10_R_19_12_8_11 > ZINC02901840-769 $$$$ ZINC02922190 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -10.9424 0.9621 -8.8720 C 0 0 0 0 0 0 -9.7844 1.2803 -7.9246 C 0 0 0 0 0 0 -10.2481 1.1394 -6.5898 O 0 0 0 0 0 0 -9.3698 1.3960 -5.5600 C 0 0 0 0 0 0 -9.8717 1.2763 -4.2505 C 0 0 0 0 0 0 -9.0473 1.5201 -3.1354 C 0 0 0 0 0 0 -7.6946 1.8895 -3.3068 C 0 0 0 0 0 0 -7.1865 2.0096 -4.6226 C 0 0 0 0 0 0 -8.0144 1.7662 -5.7370 C 0 0 0 0 0 0 -6.8529 2.1385 -2.1011 C 0 0 0 0 0 0 -7.2759 2.0346 -0.9503 O 0 0 0 0 0 0 -5.3850 2.5197 -2.3238 C 0 0 0 0 0 0 -4.6503 2.8637 -1.0154 C 0 0 0 0 0 0 -2.4960 3.7854 -0.1651 C 0 0 1 0 0 0 -3.0636 3.7542 0.7667 H 0 0 0 0 0 0 -1.0711 3.2220 0.0604 C 0 0 0 0 0 0 -1.0504 1.7171 0.3062 C 0 0 0 0 0 0 -1.7424 0.9744 -0.3857 O 0 0 0 0 0 0 -0.2713 1.2443 1.2691 N 0 0 0 0 0 0 -2.3785 5.2244 -0.6565 C 0 0 0 0 0 0 -2.6177 5.4263 -1.8730 O 0 0 0 0 0 0 -11.3023 -0.0556 -8.7196 H 0 0 0 0 0 0 -11.7790 1.6412 -8.7063 H 0 0 0 0 0 0 -10.6338 1.0572 -9.9130 H 0 0 0 0 0 0 -9.4354 2.2989 -8.1015 H 0 0 0 0 0 0 -8.9566 0.5955 -8.1146 H 0 0 0 0 0 0 -10.9044 0.9953 -4.1019 H 0 0 0 0 0 0 -9.4651 1.4216 -2.1426 H 0 0 0 0 0 0 -6.1611 2.2905 -4.8088 H 0 0 0 0 0 0 -7.5850 1.8715 -6.7216 H 0 0 0 0 0 0 -5.3466 3.3762 -2.9979 H 0 0 0 0 0 0 -4.8950 1.6842 -2.8238 H 0 0 0 0 0 0 -4.7411 2.0548 -0.2883 H 0 0 0 0 0 0 -5.1026 3.7522 -0.5692 H 0 0 0 0 0 0 -0.6138 3.7443 0.9029 H 0 0 0 0 0 0 -0.4362 3.4343 -0.8021 H 0 0 0 0 0 0 -0.2463 0.2485 1.4287 H 0 0 0 0 0 0 0.2954 1.8689 1.8242 H 0 0 0 0 0 0 -3.2176 3.1148 -1.2546 N 0 3 0 0 0 0 -3.0918 3.9034 -1.9132 H 0 0 0 0 0 0 -2.6999 2.2919 -1.5290 H 0 0 0 0 0 0 -2.0606 6.0763 0.1870 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 2 39 1 42 -1 M END > ZINC02922190 > 14_S_39_20_16_15 > -138.304 > 3.79108e-05 > 1 > 14_S_39_20_16_15 > 14_S_39_20_16_15 > ZINC02922190-770 $$$$ ZINC02922239 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 2.1527 4.2925 0.6018 C 0 0 0 0 0 0 1.0291 3.5524 0.1478 O 0 0 0 0 0 0 1.1578 2.1874 0.0173 C 0 0 0 0 0 0 0.0180 1.4768 -0.4036 C 0 0 0 0 0 0 0.0565 0.0784 -0.5636 C 0 0 0 0 0 0 1.2432 -0.6436 -0.3064 C 0 0 0 0 0 0 2.3915 0.0684 0.1159 C 0 0 0 0 0 0 2.3498 1.4681 0.2767 C 0 0 0 0 0 0 1.2448 -2.1239 -0.4882 C 0 0 0 0 0 0 0.2580 -2.7586 -0.8588 O 0 0 0 0 0 0 2.5542 -2.8732 -0.2175 C 0 0 0 0 0 0 2.4027 -4.4016 -0.3231 C 0 0 0 0 0 0 3.6392 -6.5237 0.1026 C 0 0 1 0 0 0 2.6505 -6.9286 -0.1212 H 0 0 0 0 0 0 4.7275 -7.3326 -0.6456 C 0 0 0 0 0 0 4.7114 -7.1116 -2.1545 C 0 0 0 0 0 0 4.5800 -5.9764 -2.6054 O 0 0 0 0 0 0 4.8472 -8.1641 -2.9492 N 0 0 0 0 0 0 3.9118 -6.6105 1.6006 C 0 0 0 0 0 0 4.3836 -5.5833 2.1485 O 0 0 0 0 0 0 2.9925 4.2057 -0.0888 H 0 0 0 0 0 0 1.8864 5.3475 0.6651 H 0 0 0 0 0 0 2.4663 3.9718 1.5962 H 0 0 0 0 0 0 -0.8981 2.0137 -0.6039 H 0 0 0 0 0 0 -0.8377 -0.4375 -0.8862 H 0 0 0 0 0 0 3.3225 -0.4352 0.3272 H 0 0 0 0 0 0 3.2484 1.9695 0.6022 H 0 0 0 0 0 0 3.2968 -2.5169 -0.9314 H 0 0 0 0 0 0 2.9046 -2.6113 0.7815 H 0 0 0 0 0 0 1.7176 -4.7517 0.4522 H 0 0 0 0 0 0 1.9761 -4.6896 -1.2856 H 0 0 0 0 0 0 5.7203 -7.0705 -0.2744 H 0 0 0 0 0 0 4.5961 -8.3930 -0.4222 H 0 0 0 0 0 0 4.9602 -9.0893 -2.5611 H 0 0 0 0 0 0 4.8476 -8.0218 -3.9479 H 0 0 0 0 0 0 3.7014 -5.0814 -0.1684 N 0 3 0 0 0 0 4.1206 -4.8590 0.7516 H 0 0 0 0 0 0 4.3389 -4.9221 -0.9356 H 0 0 0 0 0 0 3.6409 -7.6868 2.1542 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 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 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 12 31 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 13 36 1 0 0 0 15 16 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 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 39 -1 M END > ZINC02922239 > 13_S_36_19_15_14 > -136.579 > 0.000146616 > 1 > 13_S_36_19_15_14 > 13_S_36_19_15_14 > ZINC02922239-771 $$$$ ZINC02922855 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3684 -6.7588 -1.5881 C 0 0 0 0 0 0 -0.3570 -5.5011 -1.7732 N 0 0 0 0 0 0 -0.1521 -4.4344 -0.8566 C 0 0 0 0 0 0 -0.8238 -3.2735 -1.0332 C 0 0 0 0 0 0 -1.7759 -3.0955 -2.1353 C 0 0 0 0 0 0 -2.4083 -2.0644 -2.3499 O 0 0 0 0 0 0 -1.8951 -4.1784 -2.9263 N 0 0 0 0 0 0 -2.5438 -4.1003 -3.6889 H 0 0 0 0 0 0 -1.2451 -5.3628 -2.8038 C 0 0 0 0 0 0 -1.4651 -6.2617 -3.6162 O 0 0 0 0 0 0 -0.4432 -2.4040 -0.0030 N 0 0 0 0 0 0 0.4100 -3.1563 0.7585 C 0 0 0 0 0 0 0.6542 -4.3749 0.2639 N 0 0 0 0 0 0 1.1994 -2.6776 2.2601 S 0 0 0 0 0 0 -0.1179 -3.2137 3.3904 C 0 0 0 0 0 0 -1.4441 -2.4815 3.2535 C 0 0 0 0 0 0 -1.4374 -1.2538 3.5020 O 0 0 0 0 0 0 -0.9631 -1.0457 0.2126 C 0 0 0 0 0 0 0.0596 -0.0153 0.6924 C 0 0 0 0 0 0 0.8893 0.4597 -0.0794 O 0 0 0 0 0 0 -0.0008 0.3561 1.9638 N 0 0 0 0 0 0 -0.3201 -7.5453 -1.2780 H 0 0 0 0 0 0 0.8486 -7.0707 -2.5163 H 0 0 0 0 0 0 1.1466 -6.6789 -0.8288 H 0 0 0 0 0 0 -0.2873 -4.2809 3.2471 H 0 0 0 0 0 0 0.2302 -3.0850 4.4138 H 0 0 0 0 0 0 -1.8183 -1.0971 0.8856 H 0 0 0 0 0 0 -1.3459 -0.6456 -0.7215 H 0 0 0 0 0 0 0.6784 0.9863 2.3420 H 0 0 0 0 0 0 -0.6249 -0.1892 2.6007 H 0 0 0 0 0 0 -2.4031 -3.1142 2.7686 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02922855 > -101.742 > 7.1415e-05 > 1 > ZINC02922855-772 $$$$ ZINC02928259 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.2390 4.9865 -6.5750 C 0 0 0 0 0 0 -0.9336 5.0121 -5.2141 C 0 0 0 0 0 0 -1.2935 6.1061 -4.7715 O 0 0 0 0 0 0 -1.1832 3.8298 -4.6033 N 0 0 0 0 0 0 -1.0141 2.5245 -5.2631 C 0 0 0 0 0 0 -1.3965 1.4586 -4.2136 C 0 0 0 0 0 0 -1.6354 2.2751 -2.9778 C 0 0 0 0 0 0 -1.5229 3.6373 -3.2416 C 0 0 0 0 0 0 -1.6189 4.5863 -2.1993 C 0 0 0 0 0 0 -1.7413 4.1151 -0.8734 C 0 0 0 0 0 0 -1.7819 2.7248 -0.6174 C 0 0 0 0 0 0 -1.7873 1.7878 -1.6697 C 0 0 0 0 0 0 -1.5980 2.1267 1.0596 S 0 0 0 0 0 0 -2.6144 1.1002 1.3316 O 0 0 0 0 0 0 -1.4270 3.2709 1.9678 O 0 0 0 0 0 0 -0.0815 1.3179 0.9900 N 0 0 1 0 0 0 1.0977 2.0649 0.5269 C 0 0 0 0 0 0 1.5290 1.5973 -0.8790 C 0 0 0 0 0 0 1.9957 2.7518 -1.7915 C 0 0 0 0 0 0 2.0589 2.3515 -3.2679 C 0 0 0 0 0 0 2.0698 3.2829 -4.1010 O 0 0 0 0 0 0 -0.8457 4.4675 -7.3153 H 0 0 0 0 0 0 -0.0566 6.0010 -6.9275 H 0 0 0 0 0 0 0.7261 4.4848 -6.4865 H 0 0 0 0 0 0 -1.6340 2.4429 -6.1552 H 0 0 0 0 0 0 0.0293 2.3904 -5.5554 H 0 0 0 0 0 0 -0.5843 0.7471 -4.0532 H 0 0 0 0 0 0 -2.2985 0.9144 -4.4915 H 0 0 0 0 0 0 -1.5086 5.6441 -2.3847 H 0 0 0 0 0 0 -1.7198 4.8107 -0.0483 H 0 0 0 0 0 0 -1.7728 0.7294 -1.4563 H 0 0 0 0 0 0 0.0807 0.8161 1.8585 H 0 0 0 0 0 0 0.8675 3.1317 0.5278 H 0 0 0 0 0 0 1.9163 1.9320 1.2341 H 0 0 0 0 0 0 2.3239 0.8551 -0.8006 H 0 0 0 0 0 0 0.7125 1.0718 -1.3713 H 0 0 0 0 0 0 1.2993 3.5873 -1.7263 H 0 0 0 0 0 0 2.9726 3.1217 -1.4847 H 0 0 0 0 0 0 2.0706 1.1344 -3.5545 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC02928259 > -13.9636 > 5.66439e-05 > 1 > 16_R_13_17_32 > 16_R_13_17_32 > ZINC02928259-773 $$$$ ZINC02930779 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.8018 1.4237 -2.1947 C 0 0 0 0 0 0 -0.3961 1.8313 -1.7400 C 0 0 1 0 0 0 -0.2919 2.9053 -1.9019 H 0 0 0 0 0 0 -0.1378 1.5027 -0.2529 C 0 0 1 0 0 0 -0.4544 0.4786 -0.0492 H 0 0 0 0 0 0 1.3531 1.6319 0.1138 C 0 0 1 0 0 0 1.5230 1.1393 1.0725 H 0 0 0 0 0 0 2.2710 0.9757 -0.9481 C 0 0 2 0 0 0 3.3128 1.2390 -0.7562 H 0 0 0 0 0 0 1.8927 1.4317 -2.3743 C 0 0 1 0 0 0 2.4748 0.8697 -3.1070 H 0 0 0 0 0 0 0.5351 1.1409 -2.5744 O 0 0 0 0 0 0 2.2316 2.8278 -2.5658 N 0 0 0 0 0 0 1.8557 3.5331 -3.6506 C 0 0 0 0 0 0 1.5678 4.8997 -3.4885 C 0 0 0 0 0 0 1.1168 5.6734 -4.5764 C 0 0 0 0 0 0 0.9792 5.0710 -5.8453 C 0 0 0 0 0 0 1.2745 3.7021 -6.0305 C 0 0 0 0 0 0 1.7089 2.9392 -4.9222 C 0 0 0 0 0 0 1.1251 3.0700 -7.3555 N 0 3 0 0 0 0 0.7245 3.7520 -8.2934 O 0 0 0 0 0 0 1.4092 1.8795 -7.4662 O 0 5 0 0 0 0 0.7713 7.1196 -4.3782 C 0 0 0 0 0 0 0.8548 7.5997 -3.2263 O 0 0 0 0 0 0 2.1774 -0.4275 -0.8807 O 0 0 0 0 0 0 1.6659 3.0005 0.3236 O 0 0 0 0 0 0 -0.8833 2.3952 0.5620 O 0 0 0 0 0 0 -2.5685 1.9345 -1.6119 H 0 0 0 0 0 0 -1.9556 1.6826 -3.2425 H 0 0 0 0 0 0 -1.9573 0.3504 -2.0887 H 0 0 0 0 0 0 2.2188 3.3617 -1.6975 H 0 0 0 0 0 0 1.6657 5.3781 -2.5237 H 0 0 0 0 0 0 0.6351 5.6758 -6.6733 H 0 0 0 0 0 0 1.9225 1.8907 -5.0579 H 0 0 0 0 0 0 1.4499 -0.6595 -1.4428 H 0 0 0 0 0 0 1.0562 3.3000 0.9858 H 0 0 0 0 0 0 -0.8806 3.2343 0.1191 H 0 0 0 0 0 0 0.4006 7.7847 -5.3693 O 0 5 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 6 1 0 0 0 4 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 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 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 M CHG 3 20 1 22 -1 38 -1 M END > ZINC02930779 > 2_S_12_4_1_3 > 4_S_27_6_2_5 > 6_S_26_8_4_7 > 8_R_25_10_6_9 > 10_R_12_13_8_11 > -9.43113 > 8.08293e-05 > 1 > 2_S_12_4_1_3 > 4_S_27_6_2_5 > 6_S_26_8_4_7 > 8_R_25_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_S_27_6_2_5 > 6_S_26_8_4_7 > 8_R_25_10_6_9 > 10_R_12_13_8_11 > ZINC02930779-774 $$$$ ZINC02944798 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.0968 -0.2957 1.7287 C 0 0 0 0 0 0 1.2153 0.5431 1.8885 C 0 0 0 0 0 0 1.0028 1.9320 1.9719 C 0 0 0 0 0 0 -0.2802 2.4580 2.2226 C 0 0 0 0 0 0 -1.3906 1.6258 2.0254 C 0 0 0 0 0 0 -1.1829 0.2899 1.6238 C 0 0 0 0 0 0 -2.2161 -0.3675 0.7759 C 0 0 0 0 0 0 -2.8800 0.4101 0.0532 O 0 0 0 0 0 0 -0.4362 3.7790 2.4244 N 0 0 0 0 0 0 1.8911 2.7950 1.4618 N 0 0 0 0 0 0 2.1615 2.7334 0.0207 C 0 0 0 0 0 0 0.8808 2.6105 -0.8694 C 0 0 0 0 0 0 0.6057 1.1811 -1.4130 C 0 0 0 0 0 0 -0.9047 -0.4863 -2.4021 C 0 0 0 0 0 0 -2.3518 -0.8332 -2.8053 C 0 0 0 0 0 0 -2.8303 0.1867 -3.6756 O 0 0 0 0 0 0 -2.8989 1.4387 -3.0062 C 0 0 0 0 0 0 -1.4692 1.8840 -2.6411 C 0 0 0 0 0 0 0.2354 -1.3327 1.4552 H 0 0 0 0 0 0 2.2069 0.1445 1.7352 H 0 0 0 0 0 0 -2.3882 2.0393 1.9820 H 0 0 0 0 0 0 0.2292 4.1605 3.0825 H 0 0 0 0 0 0 -1.3802 4.0474 2.6629 H 0 0 0 0 0 0 1.4836 3.6974 1.6864 H 0 0 0 0 0 0 2.8643 1.9259 -0.1905 H 0 0 0 0 0 0 2.6823 3.6562 -0.2388 H 0 0 0 0 0 0 0.0104 3.0052 -0.3470 H 0 0 0 0 0 0 1.0017 3.2703 -1.7292 H 0 0 0 0 0 0 1.2469 1.0248 -2.2814 H 0 0 0 0 0 0 0.9284 0.4345 -0.6932 H 0 0 0 0 0 0 -0.2629 -0.5413 -3.2821 H 0 0 0 0 0 0 -0.5449 -1.2364 -1.6953 H 0 0 0 0 0 0 -3.0204 -0.9675 -1.9575 H 0 0 0 0 0 0 -2.3623 -1.7814 -3.3428 H 0 0 0 0 0 0 -3.5528 1.3843 -2.1357 H 0 0 0 0 0 0 -3.3490 2.1668 -3.6811 H 0 0 0 0 0 0 -1.5247 2.8376 -2.1161 H 0 0 0 0 0 0 -0.8846 2.0436 -3.5480 H 0 0 0 0 0 0 -2.1213 -1.5819 0.5196 O 0 5 0 0 0 0 -0.8095 0.8659 -1.7853 N 0 3 0 0 0 0 -1.3958 0.7939 -0.9406 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 9 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 39 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 40 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC02944798 > -61.8087 > 0.000138596 > 1 > ZINC02944798-775 $$$$ ZINC02957125 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -10.6492 7.4998 -0.3945 C 0 0 0 0 0 0 -9.6065 8.4747 -0.9613 C 0 0 0 0 0 0 -9.5740 9.7913 -0.1740 C 0 0 0 0 0 0 -8.2828 7.8638 -0.9468 N 0 0 0 0 0 0 -7.7503 7.1137 -1.9212 C 0 0 0 0 0 0 -8.3451 6.8475 -2.9633 O 0 0 0 0 0 0 -6.3351 6.5808 -1.6854 C 0 0 0 0 0 0 -5.8369 7.0710 -0.4402 O 0 0 0 0 0 0 -4.5751 6.6824 -0.0488 C 0 0 0 0 0 0 -4.1149 7.1648 1.1917 C 0 0 0 0 0 0 -2.8386 6.8162 1.6731 C 0 0 0 0 0 0 -1.9982 5.9691 0.9237 C 0 0 0 0 0 0 -2.4481 5.4966 -0.3277 C 0 0 0 0 0 0 -3.7253 5.8427 -0.8097 C 0 0 0 0 0 0 -0.6611 5.6461 1.4501 C 0 0 0 0 0 0 -0.0381 4.4475 1.5915 C 0 0 0 0 0 0 1.3576 4.4256 2.0672 C 0 0 0 0 0 0 2.0109 5.4290 2.3542 O 0 0 0 0 0 0 1.9440 3.2239 2.1789 N 0 0 0 0 0 0 1.3854 2.0365 1.9163 C 0 0 0 0 0 0 2.0084 0.9904 2.0440 O 0 0 0 0 0 0 0.1097 2.0513 1.5119 N 0 0 0 0 0 0 -0.6675 3.1325 1.3399 C 0 0 0 0 0 0 -1.8333 2.9479 0.9979 O 0 0 0 0 0 0 -11.6470 7.9390 -0.4129 H 0 0 0 0 0 0 -10.6882 6.5825 -0.9839 H 0 0 0 0 0 0 -10.4248 7.2247 0.6364 H 0 0 0 0 0 0 -9.8783 8.7084 -1.9934 H 0 0 0 0 0 0 -8.8464 10.4851 -0.5969 H 0 0 0 0 0 0 -10.5462 10.2848 -0.2002 H 0 0 0 0 0 0 -9.3143 9.6288 0.8726 H 0 0 0 0 0 0 -7.6862 8.0087 -0.1442 H 0 0 0 0 0 0 -5.7001 6.9070 -2.5104 H 0 0 0 0 0 0 -6.3724 5.4904 -1.6847 H 0 0 0 0 0 0 -4.7493 7.8095 1.7818 H 0 0 0 0 0 0 -2.5101 7.2007 2.6278 H 0 0 0 0 0 0 -1.8175 4.8566 -0.9269 H 0 0 0 0 0 0 -4.0265 5.4470 -1.7673 H 0 0 0 0 0 0 -0.0865 6.5315 1.6857 H 0 0 0 0 0 0 2.9016 3.2151 2.4931 H 0 0 0 0 0 0 -0.3186 1.1574 1.3297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 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 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 M END > ZINC02957125 > -52.7203 > 0.000135965 > 1 > ZINC02957125-776 $$$$ ZINC02968638 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.4277 -1.2523 -5.6557 C 0 0 0 0 0 0 0.1263 -0.4835 -5.9352 C 0 0 0 0 0 0 -1.0235 -1.0859 -5.2437 N 0 0 0 0 0 0 -1.7204 -2.1254 -6.0154 C 0 0 0 0 0 0 -2.8827 -1.5400 -6.8321 C 0 0 0 0 0 0 -1.4395 -0.7401 -3.9986 C 0 0 0 0 0 0 -2.4020 -1.2851 -3.4568 O 0 0 0 0 0 0 -0.6879 0.3598 -3.2336 C 0 0 0 0 0 0 -1.2608 0.6157 -1.8231 C 0 0 0 0 0 0 -0.4582 1.5491 -1.0392 N 0 0 0 0 0 0 -0.5394 2.9308 -1.2129 C 0 0 0 0 0 0 -0.8106 3.5315 -2.3289 N 0 0 0 0 0 0 -0.7576 5.1897 -2.1644 S 0 0 0 0 0 0 0.4013 5.7411 -2.8821 O 0 0 0 0 0 0 -2.0959 5.7724 -2.3397 O 0 0 0 0 0 0 -0.3842 5.1646 -0.4539 C 0 0 0 0 0 0 -0.2986 3.8428 -0.0503 C 0 0 0 0 0 0 -0.0550 3.5458 1.3081 C 0 0 0 0 0 0 0.1212 4.6172 2.2159 C 0 0 0 0 0 0 0.0429 5.9618 1.7753 C 0 0 0 0 0 0 -0.2196 6.2524 0.4177 C 0 0 0 0 0 0 0.7110 1.0570 -0.4348 N 0 0 0 0 0 0 1.3524 -2.2910 -5.9790 H 0 0 0 0 0 0 2.2638 -0.8024 -6.1919 H 0 0 0 0 0 0 1.6797 -1.2528 -4.5955 H 0 0 0 0 0 0 -0.0618 -0.4815 -7.0100 H 0 0 0 0 0 0 0.2487 0.5688 -5.6796 H 0 0 0 0 0 0 -1.0202 -2.6256 -6.6856 H 0 0 0 0 0 0 -2.0927 -2.9111 -5.3548 H 0 0 0 0 0 0 -3.6295 -1.0827 -6.1817 H 0 0 0 0 0 0 -2.5371 -0.7794 -7.5326 H 0 0 0 0 0 0 -3.3824 -2.3192 -7.4080 H 0 0 0 0 0 0 -0.7356 1.2803 -3.8141 H 0 0 0 0 0 0 0.3604 0.0754 -3.1565 H 0 0 0 0 0 0 -1.3431 -0.3236 -1.2741 H 0 0 0 0 0 0 -2.2784 1.0022 -1.9075 H 0 0 0 0 0 0 -0.0065 2.5236 1.6543 H 0 0 0 0 0 0 0.3124 4.4070 3.2590 H 0 0 0 0 0 0 0.1754 6.7690 2.4819 H 0 0 0 0 0 0 -0.3005 7.2652 0.0509 H 0 0 0 0 0 0 0.7390 0.0438 -0.5331 H 0 0 0 0 0 0 1.5211 1.4495 -0.9124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 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 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 17 1 0 0 0 11 12 2 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC02968638 > 24.4513 > 5.58751e-05 > 1 > ZINC02968638-777 $$$$ ZINC02972325 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.7270 4.8752 4.6919 C 0 0 0 0 0 0 -1.1047 4.7782 3.4381 C 0 0 0 0 0 0 -1.3699 3.7020 2.5590 C 0 0 0 0 0 0 -2.2819 2.6745 2.9788 C 0 0 0 0 0 0 -2.9036 2.7981 4.2487 C 0 0 0 0 0 0 -2.6280 3.8849 5.1106 C 0 0 0 0 0 0 -3.2428 4.0806 6.3749 N 0 0 0 0 0 0 -3.7661 3.1945 7.2308 C 0 0 0 0 0 0 -3.7931 1.9754 7.0619 O 0 0 0 0 0 0 -4.3779 3.7857 8.5028 C 0 0 0 0 0 0 -3.3318 4.3852 9.4731 C 0 0 0 0 0 0 -2.9516 5.8297 9.1411 C 0 0 0 0 0 0 -3.1089 6.2292 7.9649 O 0 0 0 0 0 0 -2.6278 1.4397 2.1687 C 0 0 0 0 0 0 -1.7638 0.8773 1.4560 O 0 0 0 0 0 0 -0.7560 3.7712 1.3485 N 0 0 0 0 0 0 -1.4849 3.7014 0.0815 C 0 0 0 0 0 0 -0.7413 2.8536 -0.9710 C 0 0 0 0 0 0 0.6038 3.3093 -1.1166 O 0 0 0 0 0 0 1.3017 3.1468 0.1145 C 0 0 0 0 0 0 0.6708 4.0399 1.1986 C 0 0 0 0 0 0 -1.5187 5.7192 5.3345 H 0 0 0 0 0 0 -0.4361 5.5696 3.1399 H 0 0 0 0 0 0 -3.6006 2.0283 4.5480 H 0 0 0 0 0 0 -3.1785 5.0225 6.7920 H 0 0 0 0 0 0 -5.1230 4.5330 8.2265 H 0 0 0 0 0 0 -4.9227 2.9925 9.0129 H 0 0 0 0 0 0 -3.7284 4.3726 10.4873 H 0 0 0 0 0 0 -2.4227 3.7841 9.4861 H 0 0 0 0 0 0 -1.6113 4.7169 -0.2921 H 0 0 0 0 0 0 -2.4898 3.3052 0.2294 H 0 0 0 0 0 0 -1.2492 2.9312 -1.9318 H 0 0 0 0 0 0 -0.7520 1.7967 -0.7019 H 0 0 0 0 0 0 1.2882 2.0998 0.4243 H 0 0 0 0 0 0 2.3464 3.4200 -0.0310 H 0 0 0 0 0 0 1.1811 3.8696 2.1476 H 0 0 0 0 0 0 0.8065 5.0905 0.9428 H 0 0 0 0 0 0 -2.5043 6.5169 10.0818 O 0 5 0 0 0 0 -3.7946 0.9865 2.2395 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 14 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 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 38 -1 39 -1 M END > ZINC02972325 > 38.7468 > 0.000130647 > 1 > ZINC02972325-778 $$$$ ZINC02990454 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -1.9942 2.0802 1.7358 C 0 0 0 0 0 0 -0.6208 1.9898 1.0552 C 0 0 0 0 0 0 -0.2028 3.3421 0.4510 C 0 0 0 0 0 0 1.2030 3.2771 -0.1724 C 0 0 0 0 0 0 1.8513 1.4744 1.3820 C 0 0 0 0 0 0 0.4605 1.5054 2.0365 C 0 0 0 0 0 0 3.6099 2.8841 0.3440 C 0 0 0 0 0 0 4.4137 3.8225 1.2511 C 0 0 0 0 0 0 4.3980 3.2668 2.5610 O 0 0 0 0 0 0 4.2212 4.2294 3.5964 C 0 0 0 0 0 0 2.7456 4.2245 4.0446 C 0 0 1 0 0 0 2.4750 3.2167 4.3670 H 0 0 0 0 0 0 2.4705 5.2470 5.1703 C 0 0 0 0 0 0 1.3845 4.8122 6.0571 N 0 0 2 0 0 0 -0.1808 4.4891 5.4767 S 0 0 0 0 0 0 -1.1117 4.8244 6.5531 O 0 0 0 0 0 0 -0.2691 5.1020 4.1443 O 0 0 0 0 0 0 -0.3129 2.8516 5.2432 O 0 0 0 0 0 0 1.9746 4.6016 2.9168 O 0 0 0 0 0 0 -2.7650 2.3972 1.0318 H 0 0 0 0 0 0 -2.3017 1.1140 2.1381 H 0 0 0 0 0 0 -1.9884 2.7944 2.5608 H 0 0 0 0 0 0 -0.7003 1.2619 0.2452 H 0 0 0 0 0 0 -0.9251 3.6491 -0.3075 H 0 0 0 0 0 0 -0.2301 4.1162 1.2203 H 0 0 0 0 0 0 1.1994 2.6152 -1.0405 H 0 0 0 0 0 0 1.4805 4.2701 -0.5302 H 0 0 0 0 0 0 2.5925 1.1843 2.1289 H 0 0 0 0 0 0 1.8801 0.7181 0.5954 H 0 0 0 0 0 0 0.4847 2.1577 2.9095 H 0 0 0 0 0 0 0.2080 0.5114 2.4096 H 0 0 0 0 0 0 4.0784 1.8984 0.3248 H 0 0 0 0 0 0 3.6538 3.2558 -0.6811 H 0 0 0 0 0 0 5.4466 3.9047 0.9105 H 0 0 0 0 0 0 3.9849 4.8256 1.2037 H 0 0 0 0 0 0 4.8440 3.9196 4.4366 H 0 0 0 0 0 0 4.5673 5.2265 3.3159 H 0 0 0 0 0 0 3.3621 5.3535 5.7901 H 0 0 0 0 0 0 2.2558 6.2429 4.7769 H 0 0 0 0 0 0 1.3256 5.3113 6.9452 H 0 0 0 0 0 0 -0.8645 2.5311 5.9406 H 0 0 0 0 0 0 1.1212 4.9091 3.2511 H 0 0 0 0 0 0 2.2030 2.8029 0.8185 N 0 3 0 0 0 0 2.1473 3.4574 1.6063 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 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 26 1 0 0 0 4 27 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 43 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 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 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC02990454 > 11_R_19_10_13_12 > -53.8852 > 6.55603e-05 > 1 > 11_R_19_10_13_12 > 14_R_15_13_40 > 11_R_19_10_13_12 > 14_R_15_13_40 > ZINC02990454-779 $$$$ ZINC02999673 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.8446 0.0721 -0.1304 C 0 0 0 0 0 0 4.8108 1.3849 -0.6359 C 0 0 0 0 0 0 3.5859 2.0745 -0.7227 C 0 0 0 0 0 0 2.3849 1.4569 -0.3043 C 0 0 0 0 0 0 2.4210 0.1351 0.2042 C 0 0 0 0 0 0 3.6534 -0.5511 0.2883 C 0 0 0 0 0 0 1.1498 -0.5289 0.6501 C 0 0 0 0 0 0 1.1328 -1.6758 1.0855 O 0 0 0 0 0 0 0.0297 0.2041 0.5453 N 0 0 0 0 0 0 -0.8733 -0.1478 0.8199 H 0 0 0 0 0 0 -0.0295 1.5467 0.0452 N 0 0 0 0 0 0 1.0761 2.1963 -0.4001 C 0 0 0 0 0 0 1.0292 3.3326 -0.8684 O 0 0 0 0 0 0 -1.3668 2.1421 0.0141 C 0 0 0 0 0 0 -2.0598 1.8913 -1.3390 C 0 0 0 0 0 0 -3.4849 2.4417 -1.3667 C 0 0 0 0 0 0 -4.2009 2.3540 -0.3721 O 0 0 0 0 0 0 -3.8983 3.0035 -2.5053 N 0 0 0 0 0 0 -5.2153 3.5743 -2.7346 C 0 0 0 0 0 0 -5.0960 4.6950 -3.7750 C 0 0 0 0 0 0 -4.3398 4.2298 -4.8814 O 0 0 0 0 0 0 5.7838 -0.4580 -0.0633 H 0 0 0 0 0 0 5.7242 1.8643 -0.9575 H 0 0 0 0 0 0 3.5688 3.0831 -1.1125 H 0 0 0 0 0 0 3.6854 -1.5603 0.6759 H 0 0 0 0 0 0 -1.9658 1.7347 0.8305 H 0 0 0 0 0 0 -1.3079 3.2157 0.2072 H 0 0 0 0 0 0 -1.4759 2.3432 -2.1420 H 0 0 0 0 0 0 -2.1096 0.8221 -1.5456 H 0 0 0 0 0 0 -3.2839 3.0550 -3.3078 H 0 0 0 0 0 0 -5.8764 2.7861 -3.0972 H 0 0 0 0 0 0 -5.6523 3.9607 -1.8115 H 0 0 0 0 0 0 -6.0855 5.0163 -4.1043 H 0 0 0 0 0 0 -4.6002 5.5653 -3.3415 H 0 0 0 0 0 0 -4.3138 4.9088 -5.5409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02999673 > -5.0429 > 6.5522e-05 > 1 > ZINC02999673-780 $$$$ ZINC02999731 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.3999 2.3264 -5.8536 C 0 0 0 0 0 0 -1.8255 1.2887 -4.9118 C 0 0 0 0 0 0 -0.6452 0.5969 -5.2590 C 0 0 0 0 0 0 -0.1058 -0.3633 -4.3801 C 0 0 0 0 0 0 -0.7460 -0.6228 -3.1530 C 0 0 0 0 0 0 -1.9343 0.0499 -2.8089 C 0 0 0 0 0 0 -2.4726 1.0098 -3.6888 C 0 0 0 0 0 0 -0.0467 -1.8255 -2.0231 S 0 0 0 0 0 0 0.7883 -2.7597 -2.7930 O 0 0 0 0 0 0 -1.1195 -2.3261 -1.1506 O 0 0 0 0 0 0 1.0205 -0.8778 -1.0336 N 0 0 0 0 0 0 0.4613 -0.0251 0.0333 C 0 0 0 0 0 0 0.4313 1.4556 -0.3840 C 0 0 0 0 0 0 1.8174 1.9372 -0.8447 C 0 0 0 0 0 0 2.2980 1.0354 -1.9941 C 0 0 0 0 0 0 2.3238 -0.4447 -1.5739 C 0 0 0 0 0 0 1.7644 3.4021 -1.2893 C 0 0 0 0 0 0 1.0321 3.7445 -2.2148 O 0 0 0 0 0 0 2.5397 4.2653 -0.6293 N 0 0 0 0 0 0 2.6439 5.6880 -0.9074 C 0 0 0 0 0 0 3.0073 6.4233 0.3889 C 0 0 0 0 0 0 4.0739 5.7453 1.0339 O 0 0 0 0 0 0 -3.0944 1.8589 -6.5519 H 0 0 0 0 0 0 -2.9345 3.1000 -5.3016 H 0 0 0 0 0 0 -1.6091 2.8115 -6.4269 H 0 0 0 0 0 0 -0.1480 0.8012 -6.1965 H 0 0 0 0 0 0 0.7986 -0.8971 -4.6328 H 0 0 0 0 0 0 -2.4182 -0.1703 -1.8686 H 0 0 0 0 0 0 -3.3799 1.5312 -3.4196 H 0 0 0 0 0 0 1.0731 -0.1470 0.9276 H 0 0 0 0 0 0 -0.5392 -0.3655 0.3031 H 0 0 0 0 0 0 -0.2975 1.6021 -1.1819 H 0 0 0 0 0 0 0.0843 2.0627 0.4531 H 0 0 0 0 0 0 2.5152 1.8434 -0.0114 H 0 0 0 0 0 0 3.2949 1.3399 -2.3154 H 0 0 0 0 0 0 1.6518 1.1643 -2.8629 H 0 0 0 0 0 0 3.0835 -0.6001 -0.8073 H 0 0 0 0 0 0 2.6115 -1.0750 -2.4162 H 0 0 0 0 0 0 3.1344 3.9494 0.1253 H 0 0 0 0 0 0 3.4198 5.8363 -1.6596 H 0 0 0 0 0 0 1.7153 6.0864 -1.3213 H 0 0 0 0 0 0 3.2919 7.4546 0.1741 H 0 0 0 0 0 0 2.1473 6.4581 1.0599 H 0 0 0 0 0 0 4.3441 6.2497 1.7885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 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 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC02999731 > -24.1899 > 6.78478e-05 > 1 > ZINC02999731-781 $$$$ ZINC03000260 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.8483 -0.8689 2.6804 C 0 0 0 0 0 0 -0.7079 0.0585 3.0541 C 0 0 0 0 0 0 0.0659 -0.2118 4.2023 C 0 0 0 0 0 0 1.1204 0.6499 4.5545 C 0 0 0 0 0 0 1.4054 1.7899 3.7801 C 0 0 0 0 0 0 0.6351 2.0673 2.6310 C 0 0 0 0 0 0 -0.4133 1.1912 2.2594 C 0 0 0 0 0 0 -1.1627 1.4501 1.1426 O 0 0 0 0 0 0 -0.5981 0.9235 -0.0512 C 0 0 0 0 0 0 -1.3890 1.4701 -1.2466 C 0 0 0 0 0 0 -1.3491 2.9282 -1.2849 N 0 0 0 0 0 0 -0.3117 3.6414 -1.7343 C 0 0 0 0 0 0 0.7052 3.1252 -2.1877 O 0 0 0 0 0 0 -0.4302 5.1555 -1.6478 C 0 0 0 0 0 0 0.9382 3.3051 1.8070 C 0 0 0 0 0 0 2.0754 0.3025 6.0286 S 0 0 0 0 0 0 2.6820 -1.0298 5.9176 O 0 0 0 0 0 0 2.8802 1.4849 6.3623 O 0 0 0 0 0 0 0.8822 0.1941 7.2337 N 0 0 0 0 0 0 -1.5409 -1.5402 1.8787 H 0 0 0 0 0 0 -2.1617 -1.4735 3.5317 H 0 0 0 0 0 0 -2.7125 -0.2981 2.3392 H 0 0 0 0 0 0 -0.1338 -1.0736 4.8226 H 0 0 0 0 0 0 2.2139 2.4427 4.0761 H 0 0 0 0 0 0 -0.6542 -0.1656 -0.0361 H 0 0 0 0 0 0 0.4574 1.1846 -0.1424 H 0 0 0 0 0 0 -0.9935 1.0592 -2.1775 H 0 0 0 0 0 0 -2.4287 1.1497 -1.1801 H 0 0 0 0 0 0 -2.1326 3.4189 -0.8838 H 0 0 0 0 0 0 -0.5689 5.4705 -0.6137 H 0 0 0 0 0 0 0.4756 5.6282 -2.0288 H 0 0 0 0 0 0 -1.2732 5.5081 -2.2417 H 0 0 0 0 0 0 0.0157 3.7745 1.4652 H 0 0 0 0 0 0 1.4922 4.0420 2.3887 H 0 0 0 0 0 0 1.5343 3.0440 0.9322 H 0 0 0 0 0 0 1.3049 -0.2325 8.0549 H 0 0 0 0 0 0 0.5545 1.1332 7.4471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03000260 > -40.8461 > 0.000140369 > 1 > ZINC03000260-782 $$$$ ZINC03002766 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.5364 5.5126 8.1676 C 0 0 0 0 0 0 3.4421 4.9327 6.7514 C 0 0 0 0 0 0 2.6710 5.8475 5.7897 C 0 0 0 0 0 0 2.5809 5.2599 4.3739 C 0 0 0 0 0 0 1.8433 6.1503 3.4869 N 0 0 0 0 0 0 1.6065 5.8701 2.1986 C 0 0 0 0 0 0 1.9890 4.8262 1.6779 O 0 0 0 0 0 0 0.8636 6.8339 1.5260 N 0 0 0 0 0 0 0.3255 6.7693 -0.1033 S 0 0 0 0 0 0 1.4707 6.4988 -0.9847 O 0 0 0 0 0 0 -0.5123 7.9617 -0.3058 O 0 0 0 0 0 0 -0.7767 5.3689 -0.1707 C 0 0 0 0 0 0 -2.0756 5.2107 -0.5685 C 0 0 0 0 0 0 -2.4017 3.8413 -0.3383 C 0 0 0 0 0 0 -1.2802 3.2637 0.1898 C 0 0 0 0 0 0 -0.2911 4.1888 0.2877 O 0 0 0 0 0 0 -0.9940 1.8937 0.6458 C 0 0 0 0 0 0 -1.8272 0.9968 0.5918 O 0 0 0 0 0 0 0.2264 1.6998 1.1300 N 0 0 0 0 0 0 4.0514 6.4738 8.1689 H 0 0 0 0 0 0 2.5472 5.6609 8.6021 H 0 0 0 0 0 0 4.0888 4.8415 8.8260 H 0 0 0 0 0 0 2.9593 3.9553 6.7952 H 0 0 0 0 0 0 4.4484 4.7603 6.3665 H 0 0 0 0 0 0 3.1603 6.8221 5.7524 H 0 0 0 0 0 0 1.6670 6.0157 6.1824 H 0 0 0 0 0 0 2.0872 4.2863 4.3990 H 0 0 0 0 0 0 3.5809 5.0960 3.9669 H 0 0 0 0 0 0 1.5323 7.0246 3.8758 H 0 0 0 0 0 0 0.3866 7.5811 2.0146 H 0 0 0 0 0 0 -2.7028 5.9923 -0.9713 H 0 0 0 0 0 0 -3.3356 3.3305 -0.5254 H 0 0 0 0 0 0 0.4899 0.7839 1.4489 H 0 0 0 0 0 0 0.8679 2.4849 1.1470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03002766 > -58.5718 > 0.000140528 > 1 > ZINC03002766-783 $$$$ ZINC03032878 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.4885 2.8230 3.0294 C 0 0 0 0 0 0 3.5927 3.0773 2.0494 C 0 0 0 0 0 0 2.2800 2.6204 2.1044 N 0 0 0 0 0 0 1.8821 1.7951 3.1733 C 0 0 0 0 0 0 0.7663 1.2960 3.2281 O 0 0 0 0 0 0 2.7953 1.5581 4.1590 N 0 0 0 0 0 0 4.0283 2.0176 4.1371 C 0 0 0 0 0 0 4.8505 1.7076 5.1633 N 0 0 0 0 0 0 4.4067 0.8595 6.2638 C 0 0 0 0 0 0 5.4842 0.5835 7.3160 C 0 0 0 0 0 0 4.6381 -1.1639 7.9698 H 0 0 0 0 0 0 5.6533 -0.4763 9.0715 H 0 0 0 0 0 0 1.2948 2.8286 0.9624 C 0 0 1 0 0 0 1.1237 1.8262 0.5639 H 0 0 0 0 0 0 -0.0035 3.5552 1.4097 C 0 0 1 0 0 0 -0.0284 3.6778 2.4928 H 0 0 0 0 0 0 0.0757 4.9109 0.6965 C 0 0 1 0 0 0 -0.2224 5.7193 1.3662 H 0 0 0 0 0 0 1.5619 5.0163 0.3301 C 0 0 1 0 0 0 2.1061 5.3256 1.2248 H 0 0 0 0 0 0 1.8836 3.6679 0.0148 O 0 0 0 0 0 0 1.9271 5.9395 -0.8421 C 0 0 0 0 0 0 3.3049 6.2571 -0.7709 O 0 0 0 0 0 0 -0.7786 4.9384 -0.4549 O 0 0 0 0 0 0 -1.1825 2.9263 0.9550 O 0 0 0 0 0 0 5.4907 3.2173 2.9448 H 0 0 0 0 0 0 3.9423 3.6587 1.2079 H 0 0 0 0 0 0 5.8024 2.0453 5.1753 H 0 0 0 0 0 0 3.5404 1.3384 6.7260 H 0 0 0 0 0 0 4.0489 -0.0804 5.8370 H 0 0 0 0 0 0 6.3492 0.0994 6.8586 H 0 0 0 0 0 0 5.8310 1.5175 7.7622 H 0 0 0 0 0 0 1.6867 5.4691 -1.7971 H 0 0 0 0 0 0 1.3629 6.8709 -0.7838 H 0 0 0 0 0 0 3.5610 6.6835 -1.5764 H 0 0 0 0 0 0 -0.9060 5.8358 -0.7287 H 0 0 0 0 0 0 -1.3722 3.4082 0.1494 H 0 0 0 0 0 0 4.9457 -0.2899 8.3750 N 0 3 0 0 0 0 4.1534 0.1583 8.8152 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 38 1 0 0 0 11 38 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03032878 > 13_R_21_3_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11.5244 > 5.70934e-05 > 1 > 13_R_21_3_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_3_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03032878-784 $$$$ ZINC03033039 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.0328 1.4804 -0.2184 C 0 0 0 0 0 0 0.0719 -0.0331 -0.4633 C 0 0 0 0 0 0 -0.6593 -0.5239 -1.3078 O 0 0 0 0 0 0 0.9273 -0.7819 0.2445 N 0 0 0 0 0 0 1.7919 -0.3132 1.1535 C 0 0 0 0 0 0 2.5716 -1.0516 1.7330 O 0 0 0 0 0 0 1.8161 1.1918 1.4502 C 0 0 0 0 0 0 1.4385 3.4155 0.3950 C 0 0 0 0 0 0 2.8833 3.9532 0.4128 C 0 0 0 0 0 0 2.9265 5.4880 0.4488 C 0 0 0 0 0 0 4.3574 6.0459 0.4721 C 0 0 0 0 0 0 4.3678 7.5816 0.5014 C 0 0 0 0 0 0 5.7857 8.1842 0.5266 C 0 0 0 0 0 0 5.7764 9.7156 0.5544 C 0 0 0 0 0 0 4.7292 10.3489 0.5133 O 0 0 0 0 0 0 6.9447 10.3392 0.6249 N 0 0 0 0 0 0 -0.2434 1.9780 -1.1501 H 0 0 0 0 0 0 -0.7406 1.7086 0.5172 H 0 0 0 0 0 0 0.9216 -1.7808 0.0774 H 0 0 0 0 0 0 1.1727 1.4014 2.3066 H 0 0 0 0 0 0 2.8332 1.4661 1.7312 H 0 0 0 0 0 0 0.9167 3.8821 -0.4431 H 0 0 0 0 0 0 0.9042 3.7253 1.2956 H 0 0 0 0 0 0 3.4266 3.5767 1.2803 H 0 0 0 0 0 0 3.4245 3.6066 -0.4693 H 0 0 0 0 0 0 2.4021 5.8944 -0.4183 H 0 0 0 0 0 0 2.3898 5.8522 1.3270 H 0 0 0 0 0 0 4.8910 5.6653 1.3446 H 0 0 0 0 0 0 4.9066 5.6991 -0.4046 H 0 0 0 0 0 0 3.8325 7.9663 -0.3688 H 0 0 0 0 0 0 3.8155 7.9343 1.3745 H 0 0 0 0 0 0 6.3253 7.8241 1.4031 H 0 0 0 0 0 0 6.3429 7.8581 -0.3522 H 0 0 0 0 0 0 7.8131 9.8314 0.6591 H 0 0 0 0 0 0 6.9302 11.3479 0.6428 H 0 0 0 0 0 0 1.3668 1.9385 0.2460 N 0 3 0 0 0 0 2.0032 1.6747 -0.4950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03033039 > -57.1958 > 9.39601e-05 > 1 > ZINC03033039-785 $$$$ ZINC03047986 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 2.6555 -6.2550 0.6647 C 0 0 0 0 0 0 2.1826 -4.8203 0.5548 C 0 0 0 0 0 0 1.4731 -4.2202 1.5290 C 0 0 0 0 0 0 0.9489 -2.7977 1.4469 C 0 0 0 0 0 0 0.9994 -2.2337 0.0119 C 0 0 2 0 0 0 0.2007 -2.6966 -0.5734 H 0 0 0 0 0 0 2.3358 -2.5846 -0.6613 C 0 0 0 0 0 0 2.5404 -4.1077 -0.7413 C 0 0 0 0 0 0 0.8025 -0.7882 0.0167 N 0 0 0 0 0 0 -0.3886 -0.1816 0.0068 C 0 0 0 0 0 0 -1.4574 -0.7879 -0.0019 O 0 0 0 0 0 0 -0.2811 1.1488 0.0103 N 0 0 0 0 0 0 -1.3844 2.1164 0.0057 C 0 0 0 0 0 0 -2.2454 1.9147 1.2850 C 0 0 0 0 0 0 -1.4368 1.8705 2.4559 O 0 0 0 0 0 0 -0.7567 3.5352 0.0134 C 0 0 0 0 0 0 -1.7245 4.5732 0.0105 O 0 0 0 0 0 0 -2.2290 1.9214 -1.2854 C 0 0 0 0 0 0 -1.4055 1.8837 -2.4460 O 0 0 0 0 0 0 2.3550 -6.7043 1.6118 H 0 0 0 0 0 0 2.2344 -6.8540 -0.1431 H 0 0 0 0 0 0 3.7426 -6.3024 0.5972 H 0 0 0 0 0 0 1.2472 -4.7554 2.4399 H 0 0 0 0 0 0 1.5405 -2.1848 2.1277 H 0 0 0 0 0 0 -0.0786 -2.7772 1.8136 H 0 0 0 0 0 0 2.3842 -2.1588 -1.6645 H 0 0 0 0 0 0 3.1574 -2.1432 -0.0952 H 0 0 0 0 0 0 3.5772 -4.3221 -1.0027 H 0 0 0 0 0 0 1.9219 -4.5255 -1.5366 H 0 0 0 0 0 0 1.6288 -0.2172 0.0253 H 0 0 0 0 0 0 0.6343 1.5542 0.0187 H 0 0 0 0 0 0 -2.9816 2.7137 1.3840 H 0 0 0 0 0 0 -2.8185 0.9888 1.2255 H 0 0 0 0 0 0 -1.9678 1.5476 3.1677 H 0 0 0 0 0 0 -0.1235 3.6617 0.8929 H 0 0 0 0 0 0 -0.1130 3.6665 -0.8579 H 0 0 0 0 0 0 -1.2711 5.4028 0.0139 H 0 0 0 0 0 0 -2.8024 0.9949 -1.2381 H 0 0 0 0 0 0 -2.9642 2.7206 -1.3895 H 0 0 0 0 0 0 -1.9247 1.5560 -3.1643 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 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC03047986 > 5_S_9_4_7_6 > -26.0308 > 9.04897e-05 > 1 > 5_S_9_4_7_6 > 5_S_9_4_7_6 > ZINC03047986-786 $$$$ ZINC03055254 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -5.2492 0.9717 0.2222 C 0 0 0 0 0 0 -3.9540 1.2981 0.6711 C 0 0 0 0 0 0 -2.8276 1.0204 -0.1332 C 0 0 0 0 0 0 -3.0179 0.4533 -1.4151 C 0 0 0 0 0 0 -4.3132 0.1340 -1.8650 C 0 0 0 0 0 0 -5.4327 0.3760 -1.0428 C 0 0 0 0 0 0 -6.8313 0.0165 -1.5309 C 0 0 0 0 0 0 -7.0467 -1.3559 -1.9750 N 0 0 0 0 0 0 -6.4587 -2.5045 -1.6285 C 0 0 0 0 0 0 -5.6069 -2.6088 -0.7459 O 0 0 0 0 0 0 -6.8855 -3.7402 -2.4245 C 0 0 0 0 0 0 -8.3758 -4.1207 -2.2422 C 0 0 0 0 0 0 -9.3522 -3.2468 -3.0353 C 0 0 0 0 0 0 -10.5509 -3.5854 -2.9992 O 0 0 0 0 0 0 -1.4526 1.3442 0.3695 C 0 0 0 0 0 0 -1.2359 2.3242 1.0840 O 0 0 0 0 0 0 -0.5022 0.4582 0.0443 N 0 0 0 0 0 0 0.8114 0.6263 0.4811 N 0 0 0 0 0 0 -6.1008 1.1672 0.8571 H 0 0 0 0 0 0 -3.8223 1.7461 1.6458 H 0 0 0 0 0 0 -2.1786 0.2548 -2.0649 H 0 0 0 0 0 0 -4.4554 -0.3180 -2.8364 H 0 0 0 0 0 0 -7.5583 0.2199 -0.7445 H 0 0 0 0 0 0 -7.0871 0.6768 -2.3597 H 0 0 0 0 0 0 -7.7879 -1.5063 -2.6826 H 0 0 0 0 0 0 -6.6597 -3.5788 -3.4793 H 0 0 0 0 0 0 -6.2651 -4.5777 -2.1082 H 0 0 0 0 0 0 -8.5306 -5.1500 -2.5625 H 0 0 0 0 0 0 -8.6561 -4.0772 -1.1899 H 0 0 0 0 0 0 -0.7480 -0.3601 -0.4949 H 0 0 0 0 0 0 0.9342 1.6169 0.6953 H 0 0 0 0 0 0 0.9315 0.1188 1.3557 H 0 0 0 0 0 0 -8.9028 -2.2480 -3.6438 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03055254 > -55.0219 > 6.37961e-05 > 1 > ZINC03055254-787 $$$$ ZINC03069031 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.3312 8.8735 5.7201 C 0 0 0 0 0 0 1.4723 8.4541 4.6740 O 0 0 0 0 0 0 1.8664 7.4629 3.8620 C 0 0 0 0 0 0 2.9463 6.8778 3.9611 O 0 0 0 0 0 0 0.8442 7.1706 2.8434 C 0 0 0 0 0 0 1.0316 6.1984 1.9175 C 0 0 0 0 0 0 0.1902 5.7725 0.8757 N 0 0 0 0 0 0 -1.0871 6.3540 0.6137 C 0 0 0 0 0 0 -1.5498 7.2866 1.2691 O 0 0 0 0 0 0 -1.8444 5.7849 -0.4903 C 0 0 0 0 0 0 -1.3464 4.7812 -1.2338 C 0 0 0 0 0 0 -0.0948 4.2423 -1.0115 N 0 0 0 0 0 0 0.6769 4.7035 0.0727 C 0 0 0 0 0 0 1.7603 4.1638 0.2994 O 0 0 0 0 0 0 0.4415 3.0821 -1.8331 C 0 0 2 0 0 0 0.5874 2.2704 -1.1168 H 0 0 0 0 0 0 1.7178 3.4739 -2.6225 C 0 0 2 0 0 0 1.9706 4.5167 -2.4216 H 0 0 0 0 0 0 1.3032 3.2710 -4.0756 C 0 0 1 0 0 0 1.5415 2.2589 -4.4095 H 0 0 0 0 0 0 -0.2167 3.4353 -4.0074 C 0 0 2 0 0 0 -0.4719 4.4934 -3.9176 H 0 0 0 0 0 0 -0.5093 2.7429 -2.7993 O 0 0 0 0 0 0 -0.9884 2.7696 -5.1568 C 0 0 0 0 0 0 -2.3132 3.2639 -5.1835 O 0 0 0 0 0 0 1.9509 4.2307 -4.8954 O 0 0 0 0 0 0 2.8261 2.6355 -2.3656 O 0 0 0 0 0 0 1.8647 9.6816 6.2831 H 0 0 0 0 0 0 2.5355 8.0517 6.4077 H 0 0 0 0 0 0 3.2792 9.2374 5.3218 H 0 0 0 0 0 0 -0.0401 7.7810 2.8990 H 0 0 0 0 0 0 1.9804 5.6882 2.0184 H 0 0 0 0 0 0 -2.8255 6.1794 -0.7097 H 0 0 0 0 0 0 -1.9726 4.3995 -2.0273 H 0 0 0 0 0 0 -0.5216 3.0064 -6.1135 H 0 0 0 0 0 0 -0.9854 1.6836 -5.0523 H 0 0 0 0 0 0 -2.8253 2.7490 -5.7897 H 0 0 0 0 0 0 1.6525 4.1345 -5.7871 H 0 0 0 0 0 0 3.5698 3.0335 -2.7939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC03069031 > 15_S_23_12_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 25.8481 > 8.03386e-05 > 1 > 15_S_23_12_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 15_S_23_12_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > ZINC03069031-788 $$$$ ZINC03086378 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.8546 3.7670 -2.7053 C 0 0 0 0 0 0 -3.6350 4.1593 -3.8115 C 0 0 0 0 0 0 -4.0261 3.1996 -4.7647 C 0 0 0 0 0 0 -3.6518 1.8503 -4.6194 C 0 0 0 0 0 0 -2.8746 1.4595 -3.5113 C 0 0 0 0 0 0 -2.4671 2.4138 -2.5554 C 0 0 0 0 0 0 -1.7190 1.9403 -1.4526 N 0 0 0 0 0 0 -0.7961 2.5614 -0.7068 C 0 0 0 0 0 0 -0.5211 3.7594 -0.8223 O 0 0 0 0 0 0 -0.1257 1.7044 0.3954 C 0 0 2 0 0 0 -0.9351 1.1970 0.9227 H 0 0 0 0 0 0 0.5941 2.6070 1.4310 C 0 0 0 0 0 0 1.2509 1.7981 2.5586 C 0 0 0 0 0 0 2.2487 0.7863 1.9841 C 0 0 0 0 0 0 1.5535 -0.1555 0.9907 C 0 0 0 0 0 0 0.8463 0.6059 -0.1545 C 0 0 1 0 0 0 1.6046 1.0962 -0.7659 H 0 0 0 0 0 0 0.1621 -0.4418 -1.0554 C 0 0 0 0 0 0 -1.0824 -0.5703 -0.9736 O 0 0 0 0 0 0 -5.0699 3.6850 -6.1381 S 0 0 0 0 0 0 -5.7620 4.9342 -5.7924 O 0 0 0 0 0 0 -4.3304 3.5521 -7.3996 O 0 0 0 0 0 0 -6.2701 2.4806 -6.1514 N 0 0 0 0 0 0 -2.5667 4.5076 -1.9738 H 0 0 0 0 0 0 -3.9389 5.1887 -3.9286 H 0 0 0 0 0 0 -3.9628 1.1231 -5.3545 H 0 0 0 0 0 0 -2.5813 0.4235 -3.3925 H 0 0 0 0 0 0 -1.6810 0.9148 -1.3133 H 0 0 0 0 0 0 1.3589 3.2011 0.9278 H 0 0 0 0 0 0 -0.1138 3.3194 1.8565 H 0 0 0 0 0 0 0.4840 1.2762 3.1322 H 0 0 0 0 0 0 1.7581 2.4699 3.2512 H 0 0 0 0 0 0 2.7013 0.2064 2.7888 H 0 0 0 0 0 0 3.0621 1.3107 1.4810 H 0 0 0 0 0 0 0.8229 -0.7698 1.5196 H 0 0 0 0 0 0 2.2821 -0.8508 0.5700 H 0 0 0 0 0 0 -6.8717 2.6163 -5.3426 H 0 0 0 0 0 0 -6.7944 2.5668 -7.0178 H 0 0 0 0 0 0 0.8971 -1.0986 -1.8182 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03086378 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > -46.389 > 0.000135732 > 1 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > ZINC03086378-789 $$$$ ZINC03086379 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.0231 1.3540 -3.7211 C 0 0 0 0 0 0 -0.3486 1.0849 -2.5132 C 0 0 0 0 0 0 -0.9025 1.5214 -1.2943 C 0 0 0 0 0 0 -2.1257 2.2173 -1.2683 C 0 0 0 0 0 0 -2.7953 2.4896 -2.4772 C 0 0 0 0 0 0 -2.2513 2.0573 -3.7048 C 0 0 0 0 0 0 -2.9590 2.4041 -4.8780 N 0 0 0 0 0 0 -3.0522 1.7611 -6.0487 C 0 0 0 0 0 0 -2.3873 0.7595 -6.3289 O 0 0 0 0 0 0 -3.9980 2.3973 -7.0973 C 0 0 1 0 0 0 -3.7402 3.4568 -7.1379 H 0 0 0 0 0 0 -3.7290 1.8108 -8.5075 C 0 0 0 0 0 0 -4.6276 2.4358 -9.5843 C 0 0 0 0 0 0 -6.1063 2.2476 -9.2273 C 0 0 0 0 0 0 -6.4151 2.8632 -7.8551 C 0 0 0 0 0 0 -5.5181 2.2913 -6.7327 C 0 0 2 0 0 0 -5.7632 1.2375 -6.5957 H 0 0 0 0 0 0 -5.9009 3.0076 -5.4219 C 0 0 0 0 0 0 -5.1265 3.8899 -4.9818 O 0 0 0 0 0 0 -0.0175 1.2507 0.2384 S 0 0 0 0 0 0 -0.9804 0.9409 1.3033 O 0 0 0 0 0 0 1.1505 0.3956 -0.0137 O 0 0 0 0 0 0 0.5845 2.8075 0.5720 N 0 0 0 0 0 0 -0.5878 1.0271 -4.6542 H 0 0 0 0 0 0 0.5914 0.5534 -2.5202 H 0 0 0 0 0 0 -2.5450 2.5395 -0.3268 H 0 0 0 0 0 0 -3.7362 3.0267 -2.4686 H 0 0 0 0 0 0 -3.7052 3.1168 -4.7856 H 0 0 0 0 0 0 -2.6818 1.9567 -8.7757 H 0 0 0 0 0 0 -3.8917 0.7318 -8.4907 H 0 0 0 0 0 0 -4.4028 3.4988 -9.6798 H 0 0 0 0 0 0 -4.4172 1.9823 -10.5530 H 0 0 0 0 0 0 -6.7379 2.7057 -9.9888 H 0 0 0 0 0 0 -6.3533 1.1853 -9.2142 H 0 0 0 0 0 0 -6.2862 3.9457 -7.9027 H 0 0 0 0 0 0 -7.4639 2.6963 -7.6036 H 0 0 0 0 0 0 1.2116 3.0983 -0.1737 H 0 0 0 0 0 0 -0.1903 3.4497 0.7192 H 0 0 0 0 0 0 -6.9617 2.6537 -4.8718 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03086379 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > -47.3111 > 9.71942e-05 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC03086379-790 $$$$ ZINC03086380 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.2636 3.6267 -1.1838 C 0 0 0 0 0 0 -1.3945 2.7870 -1.2132 C 0 0 0 0 0 0 -1.4975 1.7298 -0.2891 C 0 0 0 0 0 0 -0.4868 1.5088 0.6653 C 0 0 0 0 0 0 0.6419 2.3524 0.6955 C 0 0 0 0 0 0 0.7537 3.4188 -0.2287 C 0 0 0 0 0 0 1.8715 4.2833 -0.2859 N 0 0 0 0 0 0 2.6891 4.7030 0.6888 C 0 0 0 0 0 0 2.6686 4.2410 1.8331 O 0 0 0 0 0 0 3.7631 5.7448 0.2744 C 0 0 2 0 0 0 4.2642 5.2967 -0.5849 H 0 0 0 0 0 0 4.8517 5.9545 1.3612 C 0 0 0 0 0 0 4.3666 6.8175 2.5456 C 0 0 0 0 0 0 3.7947 8.1632 2.0733 C 0 0 0 0 0 0 2.6978 7.9697 1.0119 C 0 0 0 0 0 0 3.2258 7.1425 -0.1839 C 0 0 2 0 0 0 4.0704 7.6883 -0.6031 H 0 0 0 0 0 0 2.2194 7.0904 -1.3539 C 0 0 0 0 0 0 2.3053 6.1164 -2.1375 O 0 0 0 0 0 0 -2.9077 0.6269 -0.3472 S 0 0 0 0 0 0 -3.1839 0.0915 0.9927 O 0 0 0 0 0 0 -3.9701 1.2386 -1.1564 O 0 0 0 0 0 0 -2.3155 -0.6699 -1.2707 N 0 0 0 0 0 0 -0.1747 4.4425 -1.8910 H 0 0 0 0 0 0 -2.1756 2.9515 -1.9401 H 0 0 0 0 0 0 -0.5804 0.6903 1.3632 H 0 0 0 0 0 0 1.4183 2.1683 1.4233 H 0 0 0 0 0 0 1.9691 4.8663 -1.1361 H 0 0 0 0 0 0 5.2058 4.9910 1.7299 H 0 0 0 0 0 0 5.7171 6.4327 0.9024 H 0 0 0 0 0 0 3.6021 6.2812 3.1086 H 0 0 0 0 0 0 5.1889 6.9873 3.2404 H 0 0 0 0 0 0 3.3931 8.7167 2.9223 H 0 0 0 0 0 0 4.5953 8.7746 1.6557 H 0 0 0 0 0 0 1.8299 7.4732 1.4475 H 0 0 0 0 0 0 2.3493 8.9462 0.6724 H 0 0 0 0 0 0 -2.1956 -0.3515 -2.2294 H 0 0 0 0 0 0 -2.9932 -1.4256 -1.2212 H 0 0 0 0 0 0 1.3651 7.9941 -1.4461 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03086380 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > -47.0909 > 8.43452e-05 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC03086380-791 $$$$ ZINC03095236 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.5221 1.0179 -1.4910 C 0 0 0 0 0 0 -0.0286 0.5776 -0.1075 C 0 0 0 0 0 0 -0.7344 1.3145 1.0359 C 0 0 0 0 0 0 -0.2085 0.8374 2.2659 O 0 0 0 0 0 0 -0.7119 1.3530 3.4394 C 0 0 0 0 0 0 -1.7085 2.3555 3.5117 C 0 0 0 0 0 0 -2.1624 2.8237 4.7598 C 0 0 0 0 0 0 -1.6315 2.3033 5.9651 C 0 0 0 0 0 0 -0.6361 1.3001 5.8870 C 0 0 0 0 0 0 -0.1863 0.8352 4.6374 C 0 0 0 0 0 0 -2.0873 2.7871 7.2336 N 0 0 0 0 0 0 -2.3693 2.0166 8.2993 C 0 0 0 0 0 0 -2.2962 0.7963 8.3773 O 0 0 0 0 0 0 -2.7927 2.8585 9.4969 C 0 0 0 0 0 0 -2.7766 4.2866 8.9369 C 0 0 2 0 0 0 -3.7773 4.7196 8.8936 H 0 0 0 0 0 0 -2.2680 4.0828 7.5271 C 0 0 0 0 0 0 -1.9447 5.0651 6.8639 O 0 0 0 0 0 0 -2.2176 5.7646 10.8886 C 0 0 0 0 0 0 -0.9494 6.2616 11.5643 C 0 0 0 0 0 0 0.1265 5.9453 11.0730 O 0 0 0 0 0 0 -1.0328 7.0074 12.6578 N 0 0 0 0 0 0 -0.3497 2.0824 -1.6522 H 0 0 0 0 0 0 -0.0006 0.4749 -2.2798 H 0 0 0 0 0 0 -1.5894 0.8282 -1.6087 H 0 0 0 0 0 0 -0.1803 -0.4964 0.0067 H 0 0 0 0 0 0 1.0469 0.7445 -0.0360 H 0 0 0 0 0 0 -0.5651 2.3886 0.9438 H 0 0 0 0 0 0 -1.8089 1.1301 0.9870 H 0 0 0 0 0 0 -2.1417 2.7820 2.6198 H 0 0 0 0 0 0 -2.9252 3.5887 4.7691 H 0 0 0 0 0 0 -0.2036 0.8663 6.7773 H 0 0 0 0 0 0 0.5716 0.0663 4.5922 H 0 0 0 0 0 0 -2.0963 2.7014 10.3216 H 0 0 0 0 0 0 -3.7895 2.5554 9.8206 H 0 0 0 0 0 0 -2.9415 6.5713 10.7624 H 0 0 0 0 0 0 -2.6665 4.9917 11.5145 H 0 0 0 0 0 0 -1.9090 7.2701 13.0878 H 0 0 0 0 0 0 -0.1675 7.3149 13.0868 H 0 0 0 0 0 0 -1.8197 5.2130 9.5789 N 0 3 0 0 0 0 -1.6516 5.9794 8.9354 H 0 0 0 0 0 0 -0.9033 4.7985 9.7214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 10 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 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 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 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 40 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 1 40 1 M END > ZINC03095236 > 15_R_40_17_14_16 > -38.572 > 8.90007e-05 > 1 > 15_R_40_17_14_16 > 15_R_40_17_14_16 > ZINC03095236-792 $$$$ ZINC03095237 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.1453 7.3461 -9.8625 C 0 0 0 0 0 0 -5.4380 8.1452 -8.7612 C 0 0 0 0 0 0 -5.0025 7.2702 -7.5808 C 0 0 0 0 0 0 -4.3618 8.1001 -6.6226 O 0 0 0 0 0 0 -3.8942 7.5225 -5.4632 C 0 0 0 0 0 0 -3.2851 8.3794 -4.5281 C 0 0 0 0 0 0 -2.7777 7.8832 -3.3130 C 0 0 0 0 0 0 -2.8672 6.5041 -3.0067 C 0 0 0 0 0 0 -3.4798 5.6414 -3.9471 C 0 0 0 0 0 0 -3.9882 6.1430 -5.1606 C 0 0 0 0 0 0 -2.3520 5.9890 -1.7740 N 0 0 0 0 0 0 -3.0073 5.1348 -0.9685 C 0 0 0 0 0 0 -4.1357 4.6836 -1.1233 O 0 0 0 0 0 0 -2.1823 4.7896 0.2653 C 0 0 0 0 0 0 -0.8697 5.5454 0.0229 C 0 0 1 0 0 0 -0.0322 4.8650 -0.1397 H 0 0 0 0 0 0 -1.1496 6.2925 -1.2626 C 0 0 0 0 0 0 -0.3596 7.1594 -1.6280 O 0 0 0 0 0 0 0.0161 6.0938 2.3078 C 0 0 0 0 0 0 -0.1439 7.2231 3.3134 C 0 0 0 0 0 0 -0.8418 8.1790 2.9999 O 0 0 0 0 0 0 0.4586 7.1472 4.4924 N 0 0 0 0 0 0 -7.0456 6.8617 -9.4831 H 0 0 0 0 0 0 -6.4415 7.9973 -10.6854 H 0 0 0 0 0 0 -5.4938 6.5727 -10.2704 H 0 0 0 0 0 0 -6.1014 8.9328 -8.4019 H 0 0 0 0 0 0 -4.5652 8.6469 -9.1809 H 0 0 0 0 0 0 -4.3173 6.4952 -7.9282 H 0 0 0 0 0 0 -5.8744 6.7852 -7.1386 H 0 0 0 0 0 0 -3.2102 9.4340 -4.7517 H 0 0 0 0 0 0 -2.3230 8.5847 -2.6293 H 0 0 0 0 0 0 -3.5755 4.5825 -3.7524 H 0 0 0 0 0 0 -4.4496 5.4469 -5.8445 H 0 0 0 0 0 0 -2.0323 3.7100 0.3132 H 0 0 0 0 0 0 -2.7136 5.1076 1.1633 H 0 0 0 0 0 0 1.0635 5.8094 2.1959 H 0 0 0 0 0 0 -0.5419 5.2265 2.6644 H 0 0 0 0 0 0 0.3244 7.9139 5.1416 H 0 0 0 0 0 0 1.0292 6.3630 4.7773 H 0 0 0 0 0 0 -0.5313 6.5777 1.0255 N 0 3 0 0 0 0 -1.3211 7.1688 1.2669 H 0 0 0 0 0 0 0.1380 7.2120 0.6019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 10 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 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 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 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 40 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 1 40 1 M END > ZINC03095237 > 15_S_40_17_14_16 > -38.4497 > 7.20013e-05 > 1 > 15_S_40_17_14_16 > 15_S_40_17_14_16 > ZINC03095237-793 $$$$ ZINC03121506 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.9161 3.2392 -0.1767 C 0 0 0 0 0 0 1.0497 1.7334 -0.1248 C 0 0 0 0 0 0 2.2097 1.1152 0.3640 C 0 0 0 0 0 0 2.2030 -0.2791 0.3604 C 0 0 0 0 0 0 1.1557 -0.9994 -0.0806 N 0 0 0 0 0 0 0.1198 -0.2891 -0.5169 C 0 0 0 0 0 0 -0.0009 1.0211 -0.5631 N 0 0 0 0 0 0 -0.9854 -0.9992 -0.8872 N 0 0 0 0 0 0 -1.2516 -2.0938 -0.1026 N 0 0 2 0 0 0 -2.1908 -1.6320 1.2381 S 0 0 0 0 0 0 -1.2681 -1.1642 2.2773 O 0 0 0 0 0 0 -3.2559 -0.7615 0.7237 O 0 0 0 0 0 0 -2.9320 -3.2002 1.7610 C 0 0 0 0 0 0 3.2704 -0.9748 0.7693 N 0 0 0 0 0 0 3.5430 -2.1093 0.0433 N 0 0 2 0 0 0 4.5728 -1.7399 -1.2612 S 0 0 0 0 0 0 3.7222 -1.3322 -2.3835 O 0 0 0 0 0 0 5.6029 -0.8370 -0.7299 O 0 0 0 0 0 0 5.3356 -3.3398 -1.6317 C 0 0 0 0 0 0 0.4611 3.6057 0.7433 H 0 0 0 0 0 0 1.8905 3.7127 -0.2956 H 0 0 0 0 0 0 0.2875 3.5422 -1.0146 H 0 0 0 0 0 0 3.0543 1.6913 0.7109 H 0 0 0 0 0 0 -1.7496 -0.3556 -1.0513 H 0 0 0 0 0 0 -0.3267 -2.3469 0.2653 H 0 0 0 0 0 0 -2.1446 -3.8884 2.0579 H 0 0 0 0 0 0 -3.5886 -2.9993 2.6048 H 0 0 0 0 0 0 -3.5076 -3.6071 0.9324 H 0 0 0 0 0 0 4.0581 -0.3668 0.9551 H 0 0 0 0 0 0 2.6342 -2.3710 -0.3581 H 0 0 0 0 0 0 4.5639 -4.0425 -1.9361 H 0 0 0 0 0 0 6.0488 -3.1968 -2.4407 H 0 0 0 0 0 0 5.8499 -3.6954 -0.7416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03121506 > -319.999 > 8.69946e-05 > 1 > 9_R_10_8_25 > 15_R_16_14_30 > 9_R_10_8_25 > 15_R_16_14_30 > ZINC03121506-794 $$$$ ZINC03122280 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.8464 3.5435 -5.0101 C 0 0 0 0 0 0 4.0183 3.3429 -4.2547 C 0 0 0 0 0 0 4.7961 2.1753 -4.4266 C 0 0 0 0 0 0 4.3761 1.2146 -5.3751 C 0 0 0 0 0 0 3.2033 1.4142 -6.1297 C 0 0 0 0 0 0 2.4233 2.5758 -5.9504 C 0 0 0 0 0 0 1.1412 2.7612 -6.7706 C 0 0 1 0 0 0 1.3966 2.5794 -7.8153 H 0 0 0 0 0 0 -0.0554 1.8496 -6.3515 C 0 0 1 0 0 0 -0.9854 2.3438 -6.6443 H 0 0 0 0 0 0 -0.0688 0.4769 -7.0697 C 0 0 0 0 0 0 0.4887 -0.5590 -6.2648 O 0 0 0 0 0 0 -0.0809 1.6041 -4.9153 N 0 0 0 0 0 0 -0.3021 2.5324 -3.9904 C 0 0 0 0 0 0 -0.5485 3.7027 -4.2739 O 0 0 0 0 0 0 -0.1876 2.0638 -2.7464 N 0 0 0 0 0 0 -0.3034 2.8716 -1.5373 C 0 0 0 0 0 0 0.6919 2.3639 -0.4761 C 0 0 0 0 0 0 0.5591 3.1503 0.8378 C 0 0 0 0 0 0 -0.8816 3.1057 1.3714 C 0 0 0 0 0 0 -1.8775 3.6141 0.3169 C 0 0 0 0 0 0 -1.7476 2.8310 -0.9994 C 0 0 0 0 0 0 0.6583 4.0863 -6.7372 O 0 0 0 0 0 0 6.0213 1.9614 -3.6294 N 0 3 0 0 0 0 6.6678 0.9365 -3.8243 O 0 0 0 0 0 0 6.3339 2.8148 -2.8048 O 0 5 0 0 0 0 2.2701 4.4444 -4.8528 H 0 0 0 0 0 0 4.3190 4.0933 -3.5378 H 0 0 0 0 0 0 4.9546 0.3142 -5.5237 H 0 0 0 0 0 0 2.8967 0.6621 -6.8417 H 0 0 0 0 0 0 -1.1023 0.1993 -7.2840 H 0 0 0 0 0 0 0.4381 0.5220 -8.0347 H 0 0 0 0 0 0 0.4015 -1.3825 -6.7246 H 0 0 0 0 0 0 0.1716 0.6547 -4.6777 H 0 0 0 0 0 0 0.0278 1.0890 -2.6254 H 0 0 0 0 0 0 -0.0477 3.9085 -1.7698 H 0 0 0 0 0 0 0.5216 1.3047 -0.2776 H 0 0 0 0 0 0 1.7135 2.4497 -0.8499 H 0 0 0 0 0 0 1.2454 2.7479 1.5837 H 0 0 0 0 0 0 0.8565 4.1871 0.6739 H 0 0 0 0 0 0 -0.9613 3.7063 2.2784 H 0 0 0 0 0 0 -1.1371 2.0839 1.6557 H 0 0 0 0 0 0 -1.7011 4.6740 0.1278 H 0 0 0 0 0 0 -2.8965 3.5355 0.6973 H 0 0 0 0 0 0 -2.4327 3.2478 -1.7396 H 0 0 0 0 0 0 -2.0583 1.7980 -0.8373 H 0 0 0 0 0 0 0.2328 4.1940 -5.8840 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 24 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03122280 > 7_S_23_9_6_8 > 9_R_13_7_11_10 > -29.6443 > 0.000110592 > 1 > 7_S_23_9_6_8 > 9_R_13_7_11_10 > 7_S_23_9_6_8 > 9_R_13_7_11_10 > ZINC03122280-795 $$$$ ZINC03141601 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.7252 1.1478 0.2967 C 0 0 0 0 0 0 0.0556 2.2704 0.8266 C 0 0 0 0 0 0 0.6396 3.4853 0.8903 N 0 0 0 0 0 0 1.9083 3.5806 0.4122 C 0 0 0 0 0 0 2.5943 2.4443 -0.1286 C 0 0 0 0 0 0 1.9866 1.2271 -0.1792 N 0 0 0 0 0 0 3.9844 2.5207 -0.7285 C 0 0 0 0 0 0 4.2770 1.9066 -1.7555 O 0 0 0 0 0 0 4.8950 3.2367 -0.0571 N 0 0 0 0 0 0 6.2525 3.5232 -0.4875 C 0 0 0 0 0 0 6.6817 4.9258 -0.0174 C 0 0 0 0 0 0 5.9895 6.1042 -0.7580 C 0 0 0 0 0 0 4.3426 7.9401 -0.7879 C 0 0 0 0 0 0 3.2959 8.7159 0.0381 C 0 0 0 0 0 0 3.9388 9.2861 1.1718 O 0 0 0 0 0 0 4.4539 8.2721 2.0243 C 0 0 0 0 0 0 5.5734 7.5316 1.2743 C 0 0 0 0 0 0 2.5536 4.9369 0.4816 C 0 0 0 0 0 0 2.2932 5.8149 -0.3618 O 0 0 0 0 0 0 0.2440 0.1820 0.2535 H 0 0 0 0 0 0 -0.9536 2.1904 1.2023 H 0 0 0 0 0 0 4.5160 3.7675 0.7320 H 0 0 0 0 0 0 6.9078 2.7651 -0.0566 H 0 0 0 0 0 0 6.3492 3.4374 -1.5720 H 0 0 0 0 0 0 6.5673 4.9756 1.0629 H 0 0 0 0 0 0 7.7552 5.0096 -0.1918 H 0 0 0 0 0 0 6.7566 6.7783 -1.1415 H 0 0 0 0 0 0 5.4690 5.7172 -1.6363 H 0 0 0 0 0 0 5.0775 8.6344 -1.1965 H 0 0 0 0 0 0 3.8469 7.4645 -1.6360 H 0 0 0 0 0 0 2.4572 8.1025 0.3626 H 0 0 0 0 0 0 2.8707 9.5179 -0.5653 H 0 0 0 0 0 0 3.6632 7.5918 2.3470 H 0 0 0 0 0 0 4.8538 8.7404 2.9239 H 0 0 0 0 0 0 5.9797 6.7836 1.9514 H 0 0 0 0 0 0 6.3832 8.2177 1.0237 H 0 0 0 0 0 0 5.0230 6.9094 0.0416 N 0 3 0 0 0 0 4.2767 6.2630 0.3633 H 0 0 0 0 0 0 3.4949 5.1406 1.2863 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 37 38 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03141601 > -19.6713 > 0.000167452 > 1 > ZINC03141601-796 $$$$ ZINC03143808 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -4.6833 7.5124 -1.0169 C 0 0 0 0 0 0 -3.8540 7.9860 0.2004 C 0 0 0 0 0 0 -4.7194 7.8752 1.4817 C 0 0 0 0 0 0 -3.4867 9.4868 0.0155 C 0 0 0 0 0 0 -4.6280 10.3247 -0.0781 O 0 0 0 0 0 0 -2.5211 7.1588 0.3364 C 0 0 1 0 0 0 -1.9898 7.5119 1.2213 H 0 0 0 0 0 0 -2.6273 5.6194 0.4954 C 0 0 0 0 0 0 -3.5802 5.0818 1.0530 O 0 0 0 0 0 0 -1.6105 4.9182 -0.0212 N 0 0 0 0 0 0 -1.4961 3.4680 -0.0860 C 0 0 2 0 0 0 -2.4877 3.0382 -0.2445 H 0 0 0 0 0 0 -0.9125 2.9091 1.2256 C 0 0 0 0 0 0 -0.7145 1.3886 1.1398 C 0 0 0 0 0 0 0.1759 1.0074 -0.0548 C 0 0 0 0 0 0 -0.3755 1.5696 -1.3857 C 0 0 1 0 0 0 -1.3259 1.0831 -1.6028 H 0 0 0 0 0 0 -0.6112 3.0927 -1.2852 C 0 0 0 0 0 0 0.5589 1.2316 -2.5635 C 0 0 0 0 0 0 0.6468 2.0646 -3.4925 O 0 0 0 0 0 0 -1.6844 7.4345 -0.7822 O 0 0 0 0 0 0 -4.9668 6.4631 -0.9308 H 0 0 0 0 0 0 -5.6079 8.0828 -1.1095 H 0 0 0 0 0 0 -4.1365 7.6343 -1.9514 H 0 0 0 0 0 0 -4.1494 8.1454 2.3704 H 0 0 0 0 0 0 -5.5878 8.5326 1.4409 H 0 0 0 0 0 0 -5.1174 6.8742 1.6361 H 0 0 0 0 0 0 -2.8670 9.8294 0.8455 H 0 0 0 0 0 0 -2.8976 9.6365 -0.8905 H 0 0 0 0 0 0 -4.3389 11.2066 -0.2547 H 0 0 0 0 0 0 -0.8752 5.4649 -0.4488 H 0 0 0 0 0 0 0.0451 3.3855 1.4388 H 0 0 0 0 0 0 -1.5736 3.1453 2.0602 H 0 0 0 0 0 0 -1.6837 0.8989 1.0387 H 0 0 0 0 0 0 -0.2726 1.0156 2.0638 H 0 0 0 0 0 0 0.2592 -0.0787 -0.1189 H 0 0 0 0 0 0 1.1902 1.3776 0.1008 H 0 0 0 0 0 0 0.3559 3.5933 -1.2144 H 0 0 0 0 0 0 -1.0721 3.4489 -2.2081 H 0 0 0 0 0 0 -2.0803 7.0024 -1.5277 H 0 0 0 0 0 0 1.1634 0.1385 -2.5229 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 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 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 21 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03143808 > 6_S_21_8_2_7 > 11_R_10_18_13_12 > 16_S_19_18_15_17 > -11.577 > 8.08286e-05 > 1 > 6_S_21_8_2_7 > 11_R_10_18_13_12 > 16_S_19_18_15_17 > 6_S_21_8_2_7 > 11_R_10_18_13_12 > 16_S_19_18_15_17 > ZINC03143808-797 $$$$ ZINC03147643 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.8430 -4.5257 3.8827 C 0 0 0 0 0 0 -1.7843 -3.3497 3.0919 O 0 0 0 0 0 0 -1.0260 -2.2943 3.5489 C 0 0 0 0 0 0 -0.3499 -2.2840 4.7953 C 0 0 0 0 0 0 0.4043 -1.1612 5.1826 C 0 0 0 0 0 0 0.4791 -0.0516 4.3243 C 0 0 0 0 0 0 -0.1880 -0.0182 3.0656 C 0 0 0 0 0 0 -0.9342 -1.1655 2.7065 C 0 0 0 0 0 0 0.0833 1.2525 2.4396 C 0 0 0 0 0 0 0.9026 1.9374 3.3091 C 0 0 0 0 0 0 1.1208 1.1566 4.4192 N 0 0 0 0 0 0 1.7176 1.5899 5.1160 H 0 0 0 0 0 0 1.5846 3.2459 3.3559 C 0 0 0 0 0 0 1.4814 4.0325 2.3930 O 0 0 0 0 0 0 -0.4250 1.7209 1.1076 C 0 0 0 0 0 0 0.5791 1.4468 -0.0209 C 0 0 0 0 0 0 0.0456 1.8369 -1.3229 N 0 0 0 0 0 0 -0.6824 1.0527 -2.1289 C 0 0 0 0 0 0 -0.9887 -0.1021 -1.8311 O 0 0 0 0 0 0 -1.1361 1.6628 -3.4528 C 0 0 0 0 0 0 -0.8870 0.7244 -4.6517 C 0 0 0 0 0 0 -1.2871 1.3581 -5.9827 C 0 0 0 0 0 0 -1.7798 2.5083 -5.9744 O 0 0 0 0 0 0 -0.8514 -4.9549 4.0317 H 0 0 0 0 0 0 -2.3044 -4.3303 4.8515 H 0 0 0 0 0 0 -2.4518 -5.2711 3.3714 H 0 0 0 0 0 0 -0.3938 -3.1240 5.4698 H 0 0 0 0 0 0 0.9251 -1.1427 6.1260 H 0 0 0 0 0 0 -1.4399 -1.1696 1.7524 H 0 0 0 0 0 0 -0.6389 2.7898 1.1505 H 0 0 0 0 0 0 -1.3728 1.2320 0.8818 H 0 0 0 0 0 0 0.8564 0.3911 -0.0317 H 0 0 0 0 0 0 1.4962 2.0080 0.1650 H 0 0 0 0 0 0 0.2439 2.7748 -1.6346 H 0 0 0 0 0 0 -2.1999 1.8902 -3.3807 H 0 0 0 0 0 0 -0.6273 2.6128 -3.6210 H 0 0 0 0 0 0 0.1662 0.4520 -4.7092 H 0 0 0 0 0 0 -1.4507 -0.2007 -4.5345 H 0 0 0 0 0 0 2.2534 3.4960 4.3893 O 0 5 0 0 0 0 -1.0839 0.6721 -7.0073 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 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 8 29 1 0 0 0 9 10 2 0 0 0 9 15 1 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 39 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 M CHG 2 39 -1 40 -1 M END > ZINC03147643 > -42.9736 > 9.20758e-05 > 1 > ZINC03147643-798 $$$$ ZINC03151849 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.0727 -6.1385 1.6307 C 0 0 0 0 0 0 -1.6797 -5.4935 1.7202 C 0 0 0 0 0 0 -1.7582 -3.9719 1.5136 C 0 0 0 0 0 0 -2.4398 -3.6233 0.1739 C 0 0 0 0 0 0 -3.8428 -4.2635 0.1024 C 0 0 0 0 0 0 -3.7708 -5.7866 0.3064 C 0 0 0 0 0 0 -2.4916 -2.1777 -0.0413 N 0 0 0 0 0 0 -1.9395 -1.3582 -0.9629 C 0 0 0 0 0 0 -2.3593 -0.1114 -0.7636 N 0 0 0 0 0 0 -3.1515 -0.1852 0.3595 N 0 0 0 0 0 0 -3.2352 -1.4052 0.7926 N 0 0 0 0 0 0 -1.0659 -1.7891 -2.1385 C 0 0 0 0 0 0 -0.3747 -0.5490 -2.7863 C 0 0 0 0 0 0 0.3595 -0.8715 -4.1009 C 0 0 0 0 0 0 -0.5919 -1.5066 -5.1222 C 0 0 0 0 0 0 -1.2722 -2.7492 -4.5349 C 0 0 0 0 0 0 -1.9871 -2.4316 -3.2069 C 0 0 0 0 0 0 -0.0330 -2.7628 -1.7193 N 0 0 2 0 0 0 0.8339 -2.2840 -0.7154 N 0 0 0 0 0 0 1.7033 -3.0558 -0.0577 C 0 0 0 0 0 0 2.5024 -2.6226 0.7506 O 0 0 0 0 0 0 1.6264 -4.3429 -0.3459 N 0 0 0 0 0 0 -3.6856 -5.7986 2.4672 H 0 0 0 0 0 0 -2.9898 -7.2213 1.7329 H 0 0 0 0 0 0 -1.0205 -5.9325 0.9702 H 0 0 0 0 0 0 -1.2303 -5.7124 2.6897 H 0 0 0 0 0 0 -0.7574 -3.5415 1.5506 H 0 0 0 0 0 0 -2.3108 -3.5225 2.3404 H 0 0 0 0 0 0 -1.8547 -4.0705 -0.6244 H 0 0 0 0 0 0 -4.4921 -3.8290 0.8644 H 0 0 0 0 0 0 -4.3076 -4.0395 -0.8585 H 0 0 0 0 0 0 -4.7759 -6.2103 0.2932 H 0 0 0 0 0 0 -3.2333 -6.2447 -0.5249 H 0 0 0 0 0 0 -1.1283 0.2046 -3.0218 H 0 0 0 0 0 0 0.3042 -0.0629 -2.0852 H 0 0 0 0 0 0 1.2009 -1.5380 -3.9078 H 0 0 0 0 0 0 0.7866 0.0423 -4.5161 H 0 0 0 0 0 0 -0.0465 -1.7702 -6.0296 H 0 0 0 0 0 0 -1.3490 -0.7792 -5.4202 H 0 0 0 0 0 0 -0.5319 -3.5350 -4.3805 H 0 0 0 0 0 0 -1.9903 -3.1475 -5.2529 H 0 0 0 0 0 0 -2.4524 -3.3376 -2.8179 H 0 0 0 0 0 0 -2.8108 -1.7468 -3.4185 H 0 0 0 0 0 0 0.5277 -3.0253 -2.5285 H 0 0 0 0 0 0 0.8525 -1.2915 -0.5149 H 0 0 0 0 0 0 0.9245 -4.6572 -0.9906 H 0 0 0 0 0 0 2.2578 -4.9647 0.1306 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 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 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 M END > ZINC03151849 > -15.0115 > 0.000144139 > 1 > 18_R_19_12_44 > 18_R_19_12_44 > ZINC03151849-799 $$$$ ZINC03155337 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.0620 -3.6559 -5.0456 C 0 0 0 0 0 0 3.6648 -2.6695 -3.9622 C 0 0 0 0 0 0 2.6541 -1.7225 -4.2248 C 0 0 0 0 0 0 2.2666 -0.7975 -3.2377 C 0 0 0 0 0 0 2.8868 -0.8064 -1.9683 C 0 0 0 0 0 0 3.8997 -1.7528 -1.7099 C 0 0 0 0 0 0 4.2929 -2.6841 -2.6948 C 0 0 0 0 0 0 5.3859 -3.6892 -2.3768 C 0 0 0 0 0 0 2.5527 0.0555 -0.9857 N 0 0 0 0 0 0 1.6274 1.1586 -1.1544 C 0 0 1 0 0 0 0.7071 0.7995 -1.6208 H 0 0 0 0 0 0 1.3246 1.7968 0.1992 C 0 0 1 0 0 0 2.2407 1.8685 0.7895 H 0 0 0 0 0 0 0.8571 3.1838 -0.2100 C 0 0 1 0 0 0 1.0530 3.9244 0.5669 H 0 0 0 0 0 0 1.6451 3.4418 -1.5042 C 0 0 2 0 0 0 0.9836 3.8403 -2.2748 H 0 0 0 0 0 0 2.1409 2.1748 -1.9452 O 0 0 0 0 0 0 2.8382 4.4057 -1.3280 C 0 0 2 0 0 0 2.4501 5.4032 -1.1146 H 0 0 0 0 0 0 3.7697 4.4858 -2.5466 C 0 0 0 0 0 0 4.9044 5.2649 -2.1879 O 0 0 0 0 0 0 3.6696 4.0420 -0.2456 O 0 0 0 0 0 0 -0.5381 3.1049 -0.4359 O 0 0 0 0 0 0 0.2981 1.0949 0.8830 O 0 0 0 0 0 0 3.8973 -4.6796 -4.7092 H 0 0 0 0 0 0 3.4791 -3.5055 -5.9546 H 0 0 0 0 0 0 5.1152 -3.5387 -5.3013 H 0 0 0 0 0 0 2.1677 -1.6956 -5.1888 H 0 0 0 0 0 0 1.4971 -0.0807 -3.4808 H 0 0 0 0 0 0 4.3818 -1.7716 -0.7437 H 0 0 0 0 0 0 5.0066 -4.7071 -2.4684 H 0 0 0 0 0 0 6.2260 -3.5686 -3.0609 H 0 0 0 0 0 0 5.7620 -3.5635 -1.3613 H 0 0 0 0 0 0 3.2397 0.1817 -0.2571 H 0 0 0 0 0 0 4.1019 3.4914 -2.8516 H 0 0 0 0 0 0 3.2528 4.9307 -3.3982 H 0 0 0 0 0 0 5.4805 5.3167 -2.9378 H 0 0 0 0 0 0 4.4929 4.4716 -0.4674 H 0 0 0 0 0 0 -0.7884 2.3682 0.1204 H 0 0 0 0 0 0 0.5544 0.1822 0.8765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03155337 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_18_14_19_17 > 19_S_23_16_21_20 > 16.0473 > 7.40941e-05 > 1 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_18_14_19_17 > 19_S_23_16_21_20 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_18_14_19_17 > 19_S_23_16_21_20 > ZINC03155337-800 $$$$ ZINC03155666 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 5.7688 1.0304 3.1588 C 0 0 0 0 0 0 4.7551 0.5605 2.1372 C 0 0 0 0 0 0 4.0927 -0.6725 2.3201 C 0 0 0 0 0 0 3.1269 -1.0993 1.3870 C 0 0 0 0 0 0 2.8220 -0.2875 0.2784 C 0 0 0 0 0 0 3.4881 0.9377 0.0821 C 0 0 0 0 0 0 4.4555 1.3627 1.0147 C 0 0 0 0 0 0 1.5476 -0.8068 -0.8660 S 0 0 0 0 0 0 1.5935 -2.2754 -0.9425 O 0 0 0 0 0 0 1.6521 0.0173 -2.0794 O 0 0 0 0 0 0 0.1240 -0.3822 -0.0230 N 0 0 1 0 0 0 -0.2082 1.0274 0.0921 C 0 0 2 0 0 0 0.5859 1.6509 -0.3183 H 0 0 0 0 0 0 -0.5132 1.4142 1.5519 C 0 0 0 0 0 0 0.6854 1.2841 2.5146 C 0 0 0 0 0 0 0.4075 1.7740 3.9369 C 0 0 0 0 0 0 1.2839 1.7347 4.7927 O 0 0 0 0 0 0 -0.7996 2.2459 4.2292 N 0 0 0 0 0 0 -1.4575 1.2386 -0.7611 C 0 0 0 0 0 0 -1.8963 0.2087 -1.3273 O 0 0 0 0 0 0 6.3403 0.1894 3.5521 H 0 0 0 0 0 0 6.4699 1.7405 2.7198 H 0 0 0 0 0 0 5.2590 1.5190 3.9900 H 0 0 0 0 0 0 4.3078 -1.2870 3.1821 H 0 0 0 0 0 0 2.5948 -2.0302 1.5200 H 0 0 0 0 0 0 3.2354 1.5494 -0.7720 H 0 0 0 0 0 0 4.9514 2.3114 0.8702 H 0 0 0 0 0 0 -0.6866 -0.6165 -0.6381 H 0 0 0 0 0 0 -0.8600 2.4492 1.5543 H 0 0 0 0 0 0 -1.3480 0.8089 1.9091 H 0 0 0 0 0 0 0.9913 0.2407 2.5778 H 0 0 0 0 0 0 1.5374 1.8412 2.1256 H 0 0 0 0 0 0 -1.5067 2.2765 3.5086 H 0 0 0 0 0 0 -0.9787 2.5678 5.1644 H 0 0 0 0 0 0 -1.9808 2.3709 -0.7608 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03155666 > 12_R_11_19_14_13 > -90.0034 > 8.76118e-05 > 1 > 11_R_8_12_28 > 12_R_11_19_14_13 > 11_R_8_12_28 > 12_R_11_19_14_13 > ZINC03155666-801 $$$$ ZINC03156073 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -6.8777 -4.3675 -1.3597 C 0 0 0 0 0 0 -6.2500 -2.9947 -1.4870 C 0 0 0 0 0 0 -6.9119 -1.8649 -0.9602 C 0 0 0 0 0 0 -6.3295 -0.5873 -1.0786 C 0 0 0 0 0 0 -5.0858 -0.4453 -1.7241 C 0 0 0 0 0 0 -4.4227 -1.5680 -2.2588 C 0 0 0 0 0 0 -5.0074 -2.8445 -2.1393 C 0 0 0 0 0 0 -4.3321 1.1762 -1.8326 S 0 0 0 0 0 0 -5.3851 2.1896 -1.9906 O 0 0 0 0 0 0 -3.1785 1.1279 -2.7432 O 0 0 0 0 0 0 -3.7689 1.3156 -0.2481 O 0 0 0 0 0 0 -2.5449 0.6449 0.0252 C 0 0 1 0 0 0 -2.4309 -0.2062 -0.6482 H 0 0 0 0 0 0 -1.3884 1.6056 -0.3038 C 0 0 0 0 0 0 -0.2520 1.1866 -0.4831 O 0 0 0 0 0 0 -1.6622 2.9028 -0.3933 N 0 0 0 0 0 0 -2.5683 0.0980 1.4888 C 0 0 0 0 0 0 -2.7822 1.2409 2.5087 C 0 0 0 0 0 0 -3.7454 -0.8997 1.6066 C 0 0 0 0 0 0 -1.2406 -0.6410 1.8158 C 0 0 0 0 0 0 -1.2911 -1.2655 3.0855 O 0 0 0 0 0 0 -7.5228 -4.5674 -2.2157 H 0 0 0 0 0 0 -6.1135 -5.1442 -1.3168 H 0 0 0 0 0 0 -7.4787 -4.4390 -0.4526 H 0 0 0 0 0 0 -7.8662 -1.9734 -0.4642 H 0 0 0 0 0 0 -6.8252 0.2850 -0.6761 H 0 0 0 0 0 0 -3.4704 -1.4450 -2.7556 H 0 0 0 0 0 0 -4.4991 -3.7056 -2.5499 H 0 0 0 0 0 0 -2.6033 3.2268 -0.2338 H 0 0 0 0 0 0 -0.9172 3.5329 -0.6426 H 0 0 0 0 0 0 -3.6975 1.7969 2.3064 H 0 0 0 0 0 0 -2.8606 0.8525 3.5248 H 0 0 0 0 0 0 -1.9540 1.9498 2.5024 H 0 0 0 0 0 0 -3.6327 -1.7358 0.9158 H 0 0 0 0 0 0 -3.8201 -1.3189 2.6106 H 0 0 0 0 0 0 -4.7027 -0.4235 1.3971 H 0 0 0 0 0 0 -1.0242 -1.3978 1.0598 H 0 0 0 0 0 0 -0.3944 0.0475 1.8233 H 0 0 0 0 0 0 -0.4481 -1.6549 3.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03156073 > 12_R_11_14_17_13 > -42.0935 > 8.16132e-05 > 1 > 12_R_11_14_17_13 > 12_R_11_14_17_13 > ZINC03156073-802 $$$$ ZINC03156411 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.1495 2.0824 -0.0177 C 0 0 0 0 0 0 -1.4719 1.7940 1.4615 C 0 0 0 0 0 0 -0.2212 1.4571 2.2977 C 0 0 0 0 0 0 -2.6447 0.7920 1.6559 C 0 0 0 0 0 0 -2.5434 -0.5820 1.2520 C 0 0 0 0 0 0 -3.6457 -1.4643 1.4460 C 0 0 0 0 0 0 -4.9275 0.2874 2.3836 C 0 0 0 0 0 0 -3.8773 1.2245 2.2386 C 0 0 0 0 0 0 -4.1035 2.6062 2.6566 C 0 0 0 0 0 0 -4.2766 3.7011 2.9834 N 0 0 0 0 0 0 -6.5451 0.6656 2.9816 S 0 0 0 0 0 0 -7.5549 0.8804 1.4821 C 0 0 0 0 0 0 -6.8605 1.7419 0.4262 C 0 0 0 0 0 0 -5.8979 1.3012 -0.1959 O 0 0 0 0 0 0 -7.2805 2.9881 0.2537 N 0 0 0 0 0 0 -3.6463 -2.7681 1.0962 N 0 0 0 0 0 0 -1.3335 -1.1181 0.6350 C 0 0 0 0 0 0 -0.3839 -1.5567 0.1468 N 0 0 0 0 0 0 -0.7338 1.2299 -0.5516 H 0 0 0 0 0 0 -0.4146 2.8849 -0.1000 H 0 0 0 0 0 0 -2.0387 2.4114 -0.5575 H 0 0 0 0 0 0 -1.7503 2.7743 1.8410 H 0 0 0 0 0 0 0.5134 2.2608 2.2249 H 0 0 0 0 0 0 -0.4689 1.3518 3.3548 H 0 0 0 0 0 0 0.2891 0.5489 1.9829 H 0 0 0 0 0 0 -7.7533 -0.0998 1.0481 H 0 0 0 0 0 0 -8.5215 1.3040 1.7567 H 0 0 0 0 0 0 -8.0444 3.3622 0.7975 H 0 0 0 0 0 0 -6.8221 3.5646 -0.4364 H 0 0 0 0 0 0 -4.4470 -3.3746 1.2051 H 0 0 0 0 0 0 -2.8497 -3.1992 0.6393 H 0 0 0 0 0 0 -4.7748 -0.9948 2.0095 N 0 3 0 0 0 0 -5.5871 -1.5974 2.1514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 16 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 32 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 3 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03156411 > -4.74676 > 5.31519e-05 > 1 > ZINC03156411-803 $$$$ ZINC03156643 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -0.3454 -1.5654 -4.3982 C 0 0 0 0 0 0 0.3784 -0.3142 -3.8710 C 0 0 0 0 0 0 0.1519 0.8839 -4.8045 C 0 0 0 0 0 0 0.3715 -0.9035 -1.4273 C 0 0 0 0 0 0 0.2475 -0.1796 -0.0788 C 0 0 1 0 0 0 -0.8044 -0.0698 0.1948 H 0 0 0 0 0 0 1.0042 -0.8768 1.0610 C 0 0 0 0 0 0 0.6219 -0.2159 2.2561 O 0 0 0 0 0 0 1.1589 -0.6539 3.4470 C 0 0 0 0 0 0 2.0856 -1.7188 3.5635 C 0 0 0 0 0 0 2.5836 -2.0990 4.8253 C 0 0 0 0 0 0 2.1663 -1.4236 5.9981 C 0 0 0 0 0 0 1.2453 -0.3662 5.8762 C 0 0 0 0 0 0 0.7474 0.0144 4.6159 C 0 0 0 0 0 0 2.6018 -1.7297 7.2681 O 0 0 0 0 0 0 3.5351 -2.8004 7.4181 C 0 0 0 0 0 0 3.8837 -2.9740 8.8977 C 0 0 0 0 0 0 4.6669 -3.8414 9.2621 O 0 0 0 0 0 0 3.3084 -2.1531 9.7684 N 0 0 0 0 0 0 0.8152 1.1026 -0.2813 O 0 0 0 0 0 0 -0.0249 -1.7973 -5.4156 H 0 0 0 0 0 0 -0.1328 -2.4497 -3.7964 H 0 0 0 0 0 0 -1.4278 -1.4303 -4.4267 H 0 0 0 0 0 0 1.4518 -0.5153 -3.8532 H 0 0 0 0 0 0 0.6941 1.7684 -4.4659 H 0 0 0 0 0 0 0.5048 0.6641 -5.8138 H 0 0 0 0 0 0 -0.9038 1.1488 -4.8833 H 0 0 0 0 0 0 1.4125 -1.1895 -1.5904 H 0 0 0 0 0 0 -0.2225 -1.8188 -1.4389 H 0 0 0 0 0 0 0.7101 -1.9267 1.1149 H 0 0 0 0 0 0 2.0837 -0.8298 0.9037 H 0 0 0 0 0 0 2.4373 -2.2667 2.7036 H 0 0 0 0 0 0 3.2882 -2.9157 4.8660 H 0 0 0 0 0 0 0.9165 0.1594 6.7609 H 0 0 0 0 0 0 0.0410 0.8288 4.5506 H 0 0 0 0 0 0 3.1129 -3.7369 7.0504 H 0 0 0 0 0 0 4.4545 -2.5930 6.8685 H 0 0 0 0 0 0 2.6708 -1.4566 9.4138 H 0 0 0 0 0 0 3.5227 -2.2483 10.7475 H 0 0 0 0 0 0 0.9335 1.4975 0.5808 H 0 0 0 0 0 0 -0.0544 0.0244 -2.4965 N 0 3 0 0 0 0 -1.0513 0.1721 -2.4521 H 0 0 0 0 0 0 0.3887 0.8911 -2.1964 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 41 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 4 41 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 30 1 0 0 0 7 31 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 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC03156643 > 5_S_20_7_4_6 > -7.27871 > 8.64384e-05 > 1 > 5_S_20_7_4_6 > 5_S_20_7_4_6 > ZINC03156643-804 $$$$ ZINC03156672 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -3.3905 3.4930 1.2372 C 0 0 0 0 0 0 -2.4844 3.7644 0.0173 C 0 0 0 0 0 0 -1.9591 5.2076 0.1030 C 0 0 0 0 0 0 -3.2479 3.5922 -1.3129 C 0 0 0 0 0 0 -1.2957 2.9649 0.0524 O 0 0 0 0 0 0 -1.2786 1.6057 0.0136 C 0 0 0 0 0 0 -2.2791 0.8978 -0.0843 O 0 0 0 0 0 0 0.0399 1.1466 0.0923 N 0 0 0 0 0 0 1.2190 2.0166 0.1106 C 0 0 0 0 0 0 2.4327 1.0874 0.0444 C 0 0 0 0 0 0 1.9194 -0.2520 0.5483 C 0 0 0 0 0 0 0.4342 -0.2705 0.1505 C 0 0 1 0 0 0 0.3292 -0.6761 -0.8564 H 0 0 0 0 0 0 -0.4086 -1.1112 1.1351 C 0 0 0 0 0 0 -0.3866 -0.9923 2.3634 O 0 0 0 0 0 0 -1.2060 -1.9718 0.4765 O 0 0 0 0 0 0 -2.0923 -2.7185 1.3327 N 0 0 2 0 0 0 -3.4483 -2.3396 0.9127 C 0 0 0 0 0 0 -4.5178 -3.0309 1.7576 C 0 0 0 0 0 0 -5.5589 -2.4627 2.0568 O 0 0 0 0 0 0 -4.2709 -4.2723 2.1584 N 0 0 0 0 0 0 -2.8372 3.5905 2.1718 H 0 0 0 0 0 0 -4.2236 4.1953 1.2727 H 0 0 0 0 0 0 -3.8221 2.4921 1.2148 H 0 0 0 0 0 0 -1.2967 5.4391 -0.7318 H 0 0 0 0 0 0 -2.7748 5.9312 0.0861 H 0 0 0 0 0 0 -1.3947 5.3701 1.0221 H 0 0 0 0 0 0 -3.6742 2.5941 -1.4157 H 0 0 0 0 0 0 -4.0757 4.2981 -1.3851 H 0 0 0 0 0 0 -2.5951 3.7608 -2.1697 H 0 0 0 0 0 0 1.2149 2.7265 -0.7184 H 0 0 0 0 0 0 1.2231 2.5858 1.0419 H 0 0 0 0 0 0 3.2834 1.4608 0.6158 H 0 0 0 0 0 0 2.7522 0.9834 -0.9936 H 0 0 0 0 0 0 2.0358 -0.2885 1.6333 H 0 0 0 0 0 0 2.4708 -1.0953 0.1316 H 0 0 0 0 0 0 -1.8891 -2.3300 2.2515 H 0 0 0 0 0 0 -3.5770 -1.2586 0.9970 H 0 0 0 0 0 0 -3.6034 -2.6037 -0.1342 H 0 0 0 0 0 0 -3.4004 -4.7049 1.8912 H 0 0 0 0 0 0 -4.9643 -4.7474 2.7124 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 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 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 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 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03156672 > 12_S_8_14_11_13 > -27.0393 > 4.54507e-05 > 1 > 12_S_8_14_11_13 > 17_S_16_18_37 > 12_S_8_14_11_13 > 17_S_16_18_37 > ZINC03156672-805 $$$$ ZINC03156709 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.4348 0.7918 -0.0166 C 0 0 0 0 0 0 1.3077 1.8346 -0.0035 C 0 0 0 0 0 0 -0.0073 1.2188 0.0009 N 0 0 0 0 0 0 -1.2770 1.7540 0.0121 C 0 0 0 0 0 0 -2.4275 1.1115 0.0152 N 0 0 0 0 0 0 -3.2799 2.1794 0.0271 C 0 0 0 0 0 0 -2.7229 3.3906 0.0311 N 0 0 0 0 0 0 -1.3494 3.1042 0.0209 O 0 0 0 0 0 0 -4.7564 2.0018 0.0351 C 0 0 0 0 0 0 -5.6088 3.0698 0.0469 N 0 0 0 0 0 0 -6.7593 2.4272 0.0500 C 0 0 0 0 0 0 -6.6868 1.0771 0.0412 O 0 0 0 0 0 0 -5.3134 0.7907 0.0310 N 0 0 0 0 0 0 -8.0289 2.9624 0.0610 N 0 0 0 0 0 0 -9.3440 2.3467 0.0652 C 0 0 0 0 0 0 -10.4711 3.3895 0.0782 C 0 0 0 0 0 0 -11.8635 2.7445 0.0825 C 0 0 0 0 0 0 -12.8450 3.7600 0.0944 O 0 0 0 0 0 0 3.8273 1.4368 -0.0213 C 0 0 0 0 0 0 4.8087 0.4213 -0.0333 O 0 0 0 0 0 0 2.3454 0.1415 0.8550 H 0 0 0 0 0 0 2.3346 0.1519 -0.8948 H 0 0 0 0 0 0 1.3860 2.4849 -0.8762 H 0 0 0 0 0 0 1.3968 2.4745 0.8758 H 0 0 0 0 0 0 -0.0143 0.2104 -0.0053 H 0 0 0 0 0 0 -8.0220 3.9709 0.0672 H 0 0 0 0 0 0 -9.4329 1.7068 -0.8142 H 0 0 0 0 0 0 -9.4224 1.6963 0.9378 H 0 0 0 0 0 0 -10.3711 4.0293 0.9564 H 0 0 0 0 0 0 -10.3814 4.0398 -0.7934 H 0 0 0 0 0 0 -11.9998 2.1185 -0.8007 H 0 0 0 0 0 0 -11.9893 2.1079 0.9597 H 0 0 0 0 0 0 -13.7041 3.3630 0.0971 H 0 0 0 0 0 0 3.9529 2.0733 -0.8985 H 0 0 0 0 0 0 3.9637 2.0629 0.8618 H 0 0 0 0 0 0 5.6678 0.8183 -0.0362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03156709 > -6.29096 > 0.000129553 > 1 > ZINC03156709-806 $$$$ ZINC03156870 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.3374 6.0612 1.2952 C 0 0 0 0 0 0 -6.6230 6.3495 -0.0441 C 0 0 1 0 0 0 -7.4431 5.7822 -1.2361 C 0 0 0 0 0 0 -8.6221 6.7131 -1.5515 C 0 0 0 0 0 0 -8.1085 8.3790 -1.0597 S 0 0 0 0 0 0 -9.0284 8.8682 -0.0252 O 0 0 0 0 0 0 -7.8096 9.1723 -2.2581 O 0 0 0 0 0 0 -6.5422 7.8731 -0.2819 C 0 0 0 0 0 0 -5.2567 5.8084 0.0004 N 0 0 0 0 0 0 -4.8967 4.5105 -0.0117 C 0 0 0 0 0 0 -5.7287 3.6108 -0.0833 O 0 0 0 0 0 0 -3.5669 4.3644 0.0630 N 0 0 0 0 0 0 -2.7800 3.1961 0.0675 C 0 0 0 0 0 0 -1.4332 3.3655 0.1664 N 0 0 0 0 0 0 -1.0407 2.0881 0.1349 C 0 0 0 0 0 0 -2.0736 1.2579 0.0257 N 0 0 0 0 0 0 -1.9449 0.2546 -0.0119 H 0 0 0 0 0 0 -3.2388 1.9490 -0.0234 N 0 0 0 0 0 0 0.3214 1.4738 0.1998 C 0 0 0 0 0 0 0.3839 0.2217 0.1460 O 0 0 0 0 0 0 -6.7727 6.4502 2.1428 H 0 0 0 0 0 0 -8.3302 6.5107 1.3328 H 0 0 0 0 0 0 -7.4675 4.9899 1.4565 H 0 0 0 0 0 0 -6.8023 5.7351 -2.1181 H 0 0 0 0 0 0 -7.7926 4.7645 -1.0558 H 0 0 0 0 0 0 -9.4978 6.4616 -0.9561 H 0 0 0 0 0 0 -8.8983 6.7192 -2.6040 H 0 0 0 0 0 0 -6.4010 8.4637 0.6221 H 0 0 0 0 0 0 -5.7674 8.1401 -0.9990 H 0 0 0 0 0 0 -4.5119 6.4792 0.0773 H 0 0 0 0 0 0 -2.9994 5.1876 0.1270 H 0 0 0 0 0 0 1.3276 2.2096 0.3026 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03156870 > 2_R_9_8_3_1 > -47.2461 > 5.36471e-05 > 1 > 2_R_9_8_3_1 > 2_R_9_8_3_1 > ZINC03156870-807 $$$$ ZINC03156890 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.4401 4.1846 5.6651 C 0 0 0 0 0 0 -2.6879 2.9127 5.0859 O 0 0 0 0 0 0 -2.0214 2.5862 3.9210 C 0 0 0 0 0 0 -1.0522 3.4186 3.3040 C 0 0 0 0 0 0 -0.4098 3.0062 2.1196 C 0 0 0 0 0 0 -0.7261 1.7578 1.5534 C 0 0 0 0 0 0 -1.6934 0.9257 2.1434 C 0 0 0 0 0 0 -2.3340 1.3412 3.3257 C 0 0 0 0 0 0 -3.2542 0.5563 3.9026 N 0 0 0 0 0 0 0.0561 1.2532 0.0304 S 0 0 0 0 0 0 0.0117 -0.2152 -0.0327 O 0 0 0 0 0 0 1.3471 1.9513 -0.0595 O 0 0 0 0 0 0 -1.0572 1.9239 -1.2569 C 0 0 0 0 0 0 -0.5386 1.6381 -2.6744 C 0 0 0 0 0 0 -1.4539 2.2001 -3.5982 O 0 0 0 0 0 0 -1.0097 2.0092 -5.2158 S 0 0 0 0 0 0 -2.1156 2.6533 -5.9384 O 0 0 0 0 0 0 0.2777 2.7144 -5.2965 O 0 0 0 0 0 0 -3.0605 4.3019 6.5535 H 0 0 0 0 0 0 -1.3991 4.2853 5.9749 H 0 0 0 0 0 0 -2.6939 4.9925 4.9774 H 0 0 0 0 0 0 -0.7817 4.3772 3.7177 H 0 0 0 0 0 0 0.3284 3.6349 1.6417 H 0 0 0 0 0 0 -1.9282 -0.0202 1.6769 H 0 0 0 0 0 0 -3.2892 -0.4303 3.6944 H 0 0 0 0 0 0 -3.5662 0.8314 4.8242 H 0 0 0 0 0 0 -2.0390 1.4771 -1.1211 H 0 0 0 0 0 0 -1.1411 2.9967 -1.1045 H 0 0 0 0 0 0 0.4520 2.0720 -2.8186 H 0 0 0 0 0 0 -0.4489 0.5643 -2.8449 H 0 0 0 0 0 0 -0.9310 0.5499 -5.3740 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03156890 > -29.8955 > 0.000120281 > 1 > ZINC03156890-808 $$$$ ZINC03158400 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 4.6076 -1.4292 -1.4002 C 0 0 0 0 0 0 3.0628 -1.4205 -1.3659 C 0 0 0 0 0 0 2.6217 -2.5882 -0.4541 C 0 0 0 0 0 0 2.5600 -1.6797 -2.8138 C 0 0 0 0 0 0 1.1545 -1.7837 -2.8710 O 0 0 0 0 0 0 2.5565 -0.0729 -0.7483 C 0 0 1 0 0 0 3.0109 0.0330 0.2384 H 0 0 0 0 0 0 2.8755 1.1817 -1.5833 C 0 0 0 0 0 0 2.2051 1.4449 -2.5795 O 0 0 0 0 0 0 3.8496 1.9875 -1.1460 N 0 0 0 0 0 0 4.2103 3.2591 -1.7684 C 0 0 0 0 0 0 4.8868 3.0706 -3.1355 C 0 0 0 0 0 0 5.3047 4.3470 -3.7327 C 0 0 0 0 0 0 5.6348 5.3520 -4.1988 N 0 0 0 0 0 0 1.1463 -0.1277 -0.5739 O 0 0 0 0 0 0 0.4851 0.9998 0.4956 S 0 0 0 0 0 0 1.5469 1.8914 0.9852 O 0 0 0 0 0 0 -0.3727 0.2625 1.4291 O 0 0 0 0 0 0 -0.5730 1.9091 -0.6600 C 0 0 0 0 0 0 5.0325 -1.2550 -0.4110 H 0 0 0 0 0 0 4.9900 -2.3892 -1.7500 H 0 0 0 0 0 0 5.0061 -0.6669 -2.0706 H 0 0 0 0 0 0 1.5355 -2.6617 -0.3852 H 0 0 0 0 0 0 2.9788 -3.5465 -0.8326 H 0 0 0 0 0 0 3.0013 -2.4729 0.5614 H 0 0 0 0 0 0 2.8882 -0.9016 -3.5039 H 0 0 0 0 0 0 2.9749 -2.6127 -3.1983 H 0 0 0 0 0 0 0.7924 -1.0055 -2.4700 H 0 0 0 0 0 0 4.2821 1.7590 -0.2620 H 0 0 0 0 0 0 3.3185 3.8797 -1.8764 H 0 0 0 0 0 0 4.8803 3.7967 -1.0965 H 0 0 0 0 0 0 5.7735 2.4437 -3.0468 H 0 0 0 0 0 0 4.2135 2.5878 -3.8440 H 0 0 0 0 0 0 0.0471 2.3646 -1.4282 H 0 0 0 0 0 0 -1.2761 1.2095 -1.1044 H 0 0 0 0 0 0 -1.1056 2.6736 -0.1008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03158400 > 6_S_15_8_2_7 > -80.3913 > 6.4025e-05 > 1 > 6_S_15_8_2_7 > 6_S_15_8_2_7 > ZINC03158400-809 $$$$ ZINC03161082 3D Structure written by MMmdl. 41 40 0 0 1 0 999 V2000 -7.1150 -0.3476 -4.9385 C 0 0 0 0 0 0 -6.3310 0.2471 -3.7584 C 0 0 0 0 0 0 -5.2240 -0.7233 -3.3172 C 0 0 0 0 0 0 -5.6039 1.8961 -4.2278 P 0 0 0 0 0 0 -4.5994 1.8008 -5.3261 O 0 0 0 0 0 0 -4.8963 2.6014 -2.6746 C 0 0 0 0 0 0 -3.4005 2.9320 -2.8670 C 0 0 0 0 0 0 -2.5400 1.6523 -2.8384 C 0 0 0 0 0 0 -2.2048 1.1180 -1.7798 O 0 0 0 0 0 0 -2.1906 1.1392 -4.0254 N 0 0 0 0 0 0 -1.3867 0.0040 -4.0969 N 0 0 0 0 0 0 -2.8631 3.9069 -1.7995 C 0 0 0 0 0 0 -3.6117 4.3435 -0.9213 O 0 0 0 0 0 0 -1.5885 4.3214 -1.8983 N 0 0 0 0 0 0 -1.0731 5.2320 -0.9793 N 0 0 0 0 0 0 -7.0409 3.0017 -4.6612 C 0 0 0 0 0 0 -8.1077 3.0856 -3.5557 C 0 0 0 0 0 0 -6.5319 4.3918 -5.0717 C 0 0 0 0 0 0 -6.4783 -0.4485 -5.8188 H 0 0 0 0 0 0 -7.5086 -1.3347 -4.6956 H 0 0 0 0 0 0 -7.9620 0.2800 -5.2131 H 0 0 0 0 0 0 -7.0073 0.4029 -2.9184 H 0 0 0 0 0 0 -4.6982 -0.3609 -2.4343 H 0 0 0 0 0 0 -5.6321 -1.7030 -3.0686 H 0 0 0 0 0 0 -4.4860 -0.8608 -4.1084 H 0 0 0 0 0 0 -5.0415 1.9013 -1.8519 H 0 0 0 0 0 0 -5.4564 3.4986 -2.4184 H 0 0 0 0 0 0 -3.2681 3.4374 -3.8245 H 0 0 0 0 0 0 -2.6581 1.4719 -4.8697 H 0 0 0 0 0 0 -1.0738 -0.2111 -3.1488 H 0 0 0 0 0 0 -1.9461 -0.7820 -4.4227 H 0 0 0 0 0 0 -0.9714 3.9593 -2.6120 H 0 0 0 0 0 0 -1.8663 5.7031 -0.5413 H 0 0 0 0 0 0 -0.5930 4.7191 -0.2416 H 0 0 0 0 0 0 -7.5031 2.5560 -5.5420 H 0 0 0 0 0 0 -8.5231 2.1052 -3.3251 H 0 0 0 0 0 0 -7.7122 3.5070 -2.6321 H 0 0 0 0 0 0 -8.9392 3.7168 -3.8700 H 0 0 0 0 0 0 -5.7910 4.3117 -5.8684 H 0 0 0 0 0 0 -7.3449 5.0168 -5.4413 H 0 0 0 0 0 0 -6.0630 4.9136 -4.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M END > ZINC03161082 > -30.6396 > 8.77336e-05 > 1 > ZINC03161082-810 $$$$ ZINC03168743 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 5.1912 2.1102 0.6590 C 0 0 0 0 0 0 4.6672 3.4070 1.3042 C 0 0 1 0 0 0 3.1281 3.4561 1.3411 C 0 0 0 0 0 0 1.1513 3.3260 -0.1706 C 0 0 1 0 0 0 0.6240 3.6282 0.7362 H 0 0 0 0 0 0 0.5522 4.0495 -1.3982 C 0 0 0 0 0 0 0.7291 5.5627 -1.3400 C 0 0 0 0 0 0 1.7652 6.0467 -0.8948 O 0 0 0 0 0 0 -0.2570 6.3291 -1.7858 N 0 0 0 0 0 0 1.0292 1.8247 -0.3907 C 0 0 0 0 0 0 2.0189 1.2548 -0.9098 O 0 0 0 0 0 0 5.2285 3.5570 2.6580 C 0 0 0 0 0 0 5.7024 3.6934 3.7749 C 0 0 0 0 0 0 6.2628 3.8375 5.1074 C 0 0 0 0 0 0 6.6147 2.6934 5.8529 C 0 0 0 0 0 0 7.1577 2.8329 7.1456 C 0 0 0 0 0 0 7.3497 4.1158 7.6949 C 0 0 0 0 0 0 6.9985 5.2596 6.9515 C 0 0 0 0 0 0 6.4554 5.1212 5.6587 C 0 0 0 0 0 0 5.0938 4.4803 0.4901 O 0 0 0 0 0 0 4.8523 1.9926 -0.3712 H 0 0 0 0 0 0 6.2818 2.0786 0.6384 H 0 0 0 0 0 0 4.8517 1.2279 1.2051 H 0 0 0 0 0 0 2.7751 4.3303 1.8911 H 0 0 0 0 0 0 2.7303 2.5737 1.8473 H 0 0 0 0 0 0 1.0089 3.6826 -2.3193 H 0 0 0 0 0 0 -0.5094 3.8048 -1.4678 H 0 0 0 0 0 0 -1.1029 5.9172 -2.1507 H 0 0 0 0 0 0 -0.1397 7.3302 -1.7556 H 0 0 0 0 0 0 6.4702 1.7055 5.4388 H 0 0 0 0 0 0 7.4264 1.9553 7.7158 H 0 0 0 0 0 0 7.7659 4.2220 8.6868 H 0 0 0 0 0 0 7.1455 6.2435 7.3734 H 0 0 0 0 0 0 6.1881 6.0038 5.0955 H 0 0 0 0 0 0 5.9080 4.8191 0.8416 H 0 0 0 0 0 0 2.5985 3.5333 -0.0289 N 0 3 0 0 0 0 2.8999 2.6901 -0.5286 H 0 0 0 0 0 0 2.9224 4.3760 -0.4831 H 0 0 0 0 0 0 -0.0121 1.2845 0.0138 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 20 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 4 36 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 12 13 3 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 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M CHG 2 36 1 39 -1 M END > ZINC03168743 > 2_S_20_3_12_1 > 4_S_36_10_6_5 > -154.977 > 0.000117692 > 1 > 2_S_20_3_12_1 > 4_S_36_10_6_5 > 2_S_20_3_12_1 > 4_S_36_10_6_5 > ZINC03168743-811 $$$$ ZINC03201336 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.8076 10.9142 2.3725 C 0 0 0 0 0 0 0.5186 9.5373 2.9879 C 0 0 2 0 0 0 1.3850 9.2333 3.5780 H 0 0 0 0 0 0 0.2634 8.4283 1.9378 C 0 0 1 0 0 0 1.1231 8.3336 1.2739 H 0 0 0 0 0 0 -0.0055 7.0854 2.6124 C 0 0 0 0 0 0 -1.1878 6.9384 3.0035 O 0 0 0 0 0 0 -0.9323 8.7685 1.1819 N 0 0 1 0 0 0 -1.0274 8.2962 -0.4549 S 0 0 0 0 0 0 0.2408 8.6793 -1.0967 O 0 0 0 0 0 0 -2.2985 8.8221 -0.9763 O 0 0 0 0 0 0 -1.1316 6.5057 -0.4011 C 0 0 0 0 0 0 -2.3914 5.8831 -0.3186 C 0 0 0 0 0 0 -2.4739 4.4782 -0.2400 C 0 0 0 0 0 0 -1.2926 3.6971 -0.2382 C 0 0 0 0 0 0 -0.0361 4.3336 -0.3339 C 0 0 0 0 0 0 0.0450 5.7353 -0.4347 C 0 0 0 0 0 0 -1.3002 2.2905 -0.0613 N 0 0 0 0 0 0 -2.2494 1.4089 -0.4126 C 0 0 0 0 0 0 -3.2673 1.6864 -1.0430 O 0 0 0 0 0 0 -1.9883 -0.0387 -0.0197 C 0 0 0 0 0 0 -0.5741 9.6563 3.8871 O 0 0 0 0 0 0 1.6526 10.8627 1.6864 H 0 0 0 0 0 0 -0.0521 11.2826 1.8119 H 0 0 0 0 0 0 1.0421 11.6463 3.1444 H 0 0 0 0 0 0 -1.6488 8.2595 1.7169 H 0 0 0 0 0 0 -3.2837 6.4898 -0.2868 H 0 0 0 0 0 0 -3.4461 4.0188 -0.1411 H 0 0 0 0 0 0 0.8793 3.7624 -0.3022 H 0 0 0 0 0 0 1.0042 6.2297 -0.4711 H 0 0 0 0 0 0 -0.4777 1.9144 0.3818 H 0 0 0 0 0 0 -2.8331 -0.6666 -0.3036 H 0 0 0 0 0 0 -1.0978 -0.4158 -0.5219 H 0 0 0 0 0 0 -1.8498 -0.1219 1.0583 H 0 0 0 0 0 0 -0.9803 8.7866 3.8975 H 0 0 0 0 0 0 0.9054 6.2355 2.6433 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03201336 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > -67.4235 > 8.20298e-05 > 1 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > 8_S_9_4_26 > 2_R_22_4_1_3 > 4_S_8_6_2_5 > 8_S_9_4_26 > ZINC03201336-812 $$$$ ZINC03201337 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -1.0289 6.3689 3.2205 C 0 0 0 0 0 0 -0.3724 7.7414 3.4240 C 0 0 1 0 0 0 0.4711 7.6244 4.1075 H 0 0 0 0 0 0 0.1702 8.3766 2.1200 C 0 0 2 0 0 0 0.8560 7.6935 1.6195 H 0 0 0 0 0 0 0.9315 9.6686 2.4033 C 0 0 0 0 0 0 0.2645 10.7158 2.2227 O 0 0 0 0 0 0 -0.9375 8.7326 1.2489 N 0 0 2 0 0 0 -0.8273 8.3090 -0.3956 S 0 0 0 0 0 0 0.5279 8.6122 -0.8774 O 0 0 0 0 0 0 -2.0116 8.8567 -1.0743 O 0 0 0 0 0 0 -1.0118 6.5289 -0.3308 C 0 0 0 0 0 0 -2.2949 5.9640 -0.2160 C 0 0 0 0 0 0 -2.4398 4.5641 -0.1352 C 0 0 0 0 0 0 -1.2978 3.7249 -0.1756 C 0 0 0 0 0 0 -0.0155 4.3073 -0.2880 C 0 0 0 0 0 0 0.1289 5.7059 -0.3722 C 0 0 0 0 0 0 -1.3567 2.3096 -0.0619 N 0 0 0 0 0 0 -2.3919 1.4810 -0.2798 C 0 0 0 0 0 0 -3.5043 1.8278 -0.6664 O 0 0 0 0 0 0 -2.1164 0.0025 -0.0425 C 0 0 0 0 0 0 -1.3110 8.5940 4.0599 O 0 0 0 0 0 0 -0.3446 5.6757 2.7325 H 0 0 0 0 0 0 -1.3233 5.9348 4.1755 H 0 0 0 0 0 0 -1.9241 6.4516 2.6048 H 0 0 0 0 0 0 -0.8321 9.7617 1.3349 H 0 0 0 0 0 0 -3.1557 6.6157 -0.1736 H 0 0 0 0 0 0 -3.4353 4.1601 -0.0266 H 0 0 0 0 0 0 0.8716 3.6918 -0.3120 H 0 0 0 0 0 0 1.1069 6.1583 -0.4550 H 0 0 0 0 0 0 -0.4890 1.8608 0.1811 H 0 0 0 0 0 0 -3.0206 -0.5828 -0.2124 H 0 0 0 0 0 0 -1.3457 -0.3574 -0.7238 H 0 0 0 0 0 0 -1.7908 -0.1669 0.9838 H 0 0 0 0 0 0 -1.0654 9.4777 3.7912 H 0 0 0 0 0 0 2.1019 9.5847 2.8231 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03201337 > 2_S_22_4_1_3 > 4_R_8_6_2_5 > -58.0709 > 7.66189e-05 > 1 > 2_S_22_4_1_3 > 4_R_8_6_2_5 > 8_R_9_4_26 > 2_S_22_4_1_3 > 4_R_8_6_2_5 > 8_R_9_4_26 > ZINC03201337-813 $$$$ ZINC03201339 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.9428 0.1109 1.1112 C 0 0 0 0 0 0 1.4065 0.9145 -0.0814 C 0 0 2 0 0 0 1.7540 1.9462 -0.0029 H 0 0 0 0 0 0 -0.1414 0.9302 -0.2065 C 0 0 2 0 0 0 -0.5163 -0.0806 -0.3638 H 0 0 0 0 0 0 -0.6023 1.7762 -1.3981 C 0 0 0 0 0 0 -1.3925 2.7104 -1.1207 O 0 0 0 0 0 0 -0.7625 1.5255 0.9613 N 0 0 2 0 0 0 -1.9991 0.6476 1.7420 S 0 0 0 0 0 0 -2.5185 1.4927 2.8282 O 0 0 0 0 0 0 -2.9002 0.0830 0.7269 O 0 0 0 0 0 0 -1.0971 -0.7032 2.4964 C 0 0 0 0 0 0 -1.0084 -1.9399 1.8310 C 0 0 0 0 0 0 -0.2714 -2.9924 2.4080 C 0 0 0 0 0 0 0.3658 -2.8201 3.6570 C 0 0 0 0 0 0 0.2636 -1.5721 4.3219 C 0 0 0 0 0 0 -0.4706 -0.5173 3.7424 C 0 0 0 0 0 0 1.1219 -3.9163 4.1525 N 0 0 0 0 0 0 1.5365 -4.1672 5.4058 C 0 0 0 0 0 0 1.2847 -3.4708 6.3851 O 0 0 0 0 0 0 2.3578 -5.4361 5.5888 C 0 0 0 0 0 0 1.9893 0.3648 -1.2462 O 0 0 0 0 0 0 3.0321 0.1294 1.1323 H 0 0 0 0 0 0 1.5915 0.5315 2.0525 H 0 0 0 0 0 0 1.6268 -0.9301 1.0607 H 0 0 0 0 0 0 -1.2244 2.2966 0.4297 H 0 0 0 0 0 0 -1.4933 -2.0635 0.8732 H 0 0 0 0 0 0 -0.2018 -3.9294 1.8756 H 0 0 0 0 0 0 0.7526 -1.3937 5.2679 H 0 0 0 0 0 0 -0.5465 0.4418 4.2339 H 0 0 0 0 0 0 1.3516 -4.6221 3.4722 H 0 0 0 0 0 0 3.2494 -5.4091 4.9625 H 0 0 0 0 0 0 2.6755 -5.5349 6.6272 H 0 0 0 0 0 0 1.7676 -6.3146 5.3289 H 0 0 0 0 0 0 1.4452 0.7265 -1.9622 H 0 0 0 0 0 0 -0.0991 1.5280 -2.5151 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03201339 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > -66.1823 > 6.75132e-05 > 1 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > 8_R_9_4_26 > 2_R_22_4_1_3 > 4_R_8_6_2_5 > 8_R_9_4_26 > ZINC03201339-814 $$$$ ZINC03201389 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -5.3572 4.3796 3.8878 C 0 0 0 0 0 0 -4.3163 3.3090 3.5938 C 0 0 0 0 0 0 -4.4468 2.1833 4.0770 O 0 0 0 0 0 0 -3.2844 3.6883 2.8313 N 0 0 0 0 0 0 -2.2350 2.8982 2.3148 C 0 0 0 0 0 0 -2.4451 1.5889 1.8220 C 0 0 0 0 0 0 -1.4328 0.9522 1.0757 C 0 0 0 0 0 0 -0.2195 1.6267 0.8386 C 0 0 0 0 0 0 0.0307 2.8876 1.4089 C 0 0 0 0 0 0 -0.9846 3.5250 2.1408 C 0 0 0 0 0 0 0.9513 0.9666 -0.3415 S 0 0 0 0 0 0 0.8646 -0.5007 -0.3336 O 0 0 0 0 0 0 2.2445 1.6464 -0.1738 O 0 0 0 0 0 0 0.3017 1.4893 -1.8393 N 0 0 2 0 0 0 0.0985 2.9240 -2.0500 C 0 0 0 0 0 0 -1.3625 3.3070 -1.8161 C 0 0 0 0 0 0 -2.2243 2.4341 -1.9336 O 0 0 0 0 0 0 -1.6308 4.5633 -1.4641 N 0 0 0 0 0 0 -2.8688 5.0523 -0.8774 C 0 0 0 0 0 0 -2.4591 5.8794 0.3400 C 0 0 0 0 0 0 -1.3037 6.3658 0.3143 O 0 0 0 0 0 0 -5.5478 4.9815 2.9980 H 0 0 0 0 0 0 -6.2952 3.9251 4.2051 H 0 0 0 0 0 0 -5.0017 5.0380 4.6797 H 0 0 0 0 0 0 -3.2890 4.6576 2.4762 H 0 0 0 0 0 0 -3.4054 1.1076 1.9365 H 0 0 0 0 0 0 -1.6095 -0.0108 0.6211 H 0 0 0 0 0 0 0.9569 3.4045 1.2065 H 0 0 0 0 0 0 -0.8331 4.5401 2.4845 H 0 0 0 0 0 0 -0.6063 1.0398 -1.9776 H 0 0 0 0 0 0 0.7607 3.5024 -1.4039 H 0 0 0 0 0 0 0.3566 3.1700 -3.0793 H 0 0 0 0 0 0 -0.8812 5.1943 -1.1863 H 0 0 0 0 0 0 -3.4073 5.6812 -1.5845 H 0 0 0 0 0 0 -3.5264 4.2404 -0.5629 H 0 0 0 0 0 0 -3.2479 5.9326 1.3093 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03201389 > -109.59 > 0.000112946 > 1 > 14_S_11_15_30 > 14_S_11_15_30 > ZINC03201389-815 $$$$ ZINC03203067 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -7.6453 6.4602 7.2294 C 0 0 0 0 0 0 -7.4520 4.9362 7.2048 C 0 0 0 0 0 0 -5.7597 3.0996 7.2232 C 0 0 0 0 0 0 -4.8380 2.6521 6.0802 C 0 0 0 0 0 0 -4.2767 3.9572 5.5166 C 0 0 2 0 0 0 -3.4701 4.2886 6.1738 H 0 0 0 0 0 0 -5.4400 4.9272 5.7124 C 0 0 0 0 0 0 -3.7385 3.8664 4.0708 C 0 0 0 0 0 0 -2.6688 2.8827 3.9443 N 0 0 0 0 0 0 -1.4497 2.9921 4.4859 C 0 0 0 0 0 0 -1.1444 3.9352 5.2145 O 0 0 0 0 0 0 -0.5093 1.8357 4.2721 C 0 0 0 0 0 0 0.4245 1.5563 5.2957 C 0 0 0 0 0 0 1.3296 0.4917 5.1698 C 0 0 0 0 0 0 1.3363 -0.3020 4.0118 C 0 0 0 0 0 0 0.4243 -0.0253 2.9756 C 0 0 0 0 0 0 -0.5073 1.0427 3.0856 C 0 0 0 0 0 0 -1.4191 1.3277 2.0865 O 0 0 0 0 0 0 -1.2743 0.6836 0.8261 C 0 0 0 0 0 0 2.4646 0.1555 6.5123 S 0 0 0 0 0 0 1.7270 0.1813 7.7819 O 0 0 0 0 0 0 3.3111 -0.9838 6.1379 O 0 0 0 0 0 0 3.4725 1.5219 6.5009 N 0 0 0 0 0 0 -7.3786 6.9257 6.2797 H 0 0 0 0 0 0 -8.6905 6.7092 7.4214 H 0 0 0 0 0 0 -7.0541 6.9320 8.0155 H 0 0 0 0 0 0 -8.0708 4.4909 6.4233 H 0 0 0 0 0 0 -7.8082 4.5263 8.1521 H 0 0 0 0 0 0 -6.6718 2.4992 7.2342 H 0 0 0 0 0 0 -5.2710 2.9649 8.1900 H 0 0 0 0 0 0 -5.4182 2.1306 5.3167 H 0 0 0 0 0 0 -4.0537 1.9709 6.4158 H 0 0 0 0 0 0 -5.1138 5.9687 5.7012 H 0 0 0 0 0 0 -6.1735 4.7966 4.9139 H 0 0 0 0 0 0 -3.3630 4.8391 3.7452 H 0 0 0 0 0 0 -4.5352 3.5940 3.3774 H 0 0 0 0 0 0 -2.7803 2.1056 3.3034 H 0 0 0 0 0 0 0.4514 2.1508 6.1987 H 0 0 0 0 0 0 2.0362 -1.1211 3.9254 H 0 0 0 0 0 0 0.4608 -0.6618 2.1045 H 0 0 0 0 0 0 -1.4699 -0.3870 0.9000 H 0 0 0 0 0 0 -0.2803 0.8423 0.4051 H 0 0 0 0 0 0 -1.9968 1.0998 0.1240 H 0 0 0 0 0 0 3.9876 1.5418 7.3787 H 0 0 0 0 0 0 4.1175 1.4457 5.7175 H 0 0 0 0 0 0 -6.0315 4.5463 7.0167 N 0 3 1 0 0 0 -5.4903 5.0260 7.7248 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 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 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 7 1 0 0 0 5 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03203067 > 5_S_7_8_4_6 > 46_S_7_3_2_47 > 25.8234 > 6.1282e-05 > 1 > 5_S_7_8_4_6 > 46_S_7_3_2_47 > 5_S_7_8_4_6 > 46_S_7_3_2_47 > ZINC03203067-816 $$$$ ZINC03204871 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.0365 1.7458 1.9397 C 0 0 0 0 0 0 0.3908 2.4187 0.7432 C 0 0 0 0 0 0 -0.1110 1.8076 -0.3515 C 0 0 0 0 0 0 -0.1574 0.3491 -0.5193 C 0 0 0 0 0 0 0.4817 -0.2656 -1.6125 C 0 0 0 0 0 0 0.3974 -1.6583 -1.7918 C 0 0 0 0 0 0 -0.3334 -2.4598 -0.8796 C 0 0 0 0 0 0 -0.9768 -1.8482 0.2212 C 0 0 0 0 0 0 -0.8864 -0.4446 0.3890 C 0 0 0 0 0 0 -1.6772 -2.6717 1.0782 O 0 0 0 0 0 0 -2.1723 -2.1220 2.2902 C 0 0 0 0 0 0 -0.4609 -3.8281 -0.9984 O 0 0 0 0 0 0 0.2161 -4.4831 -2.0601 C 0 0 0 0 0 0 -0.7097 2.4850 -1.4037 N 0 0 0 0 0 0 -1.0758 3.8449 -1.3366 N 0 0 0 0 0 0 -2.2172 4.3021 -0.7981 C 0 0 0 0 0 0 -2.5330 5.4791 -0.8898 O 0 0 0 0 0 0 -2.9272 3.3492 -0.1914 N 0 0 0 0 0 0 -4.1104 3.4679 0.5612 C 0 0 0 0 0 0 -4.7314 2.3261 1.1162 C 0 0 0 0 0 0 -5.7812 2.6713 1.8093 N 0 0 0 0 0 0 -5.8393 4.0719 1.6806 O 0 0 0 0 0 0 -4.7760 4.5464 0.8902 N 0 0 0 0 0 0 -4.3149 0.9970 0.9669 N 0 0 0 0 0 0 0.4163 1.8813 2.8258 H 0 0 0 0 0 0 1.1950 0.6783 1.7900 H 0 0 0 0 0 0 2.0090 2.1980 2.1343 H 0 0 0 0 0 0 0.3508 3.4964 0.8147 H 0 0 0 0 0 0 1.0473 0.3307 -2.3141 H 0 0 0 0 0 0 0.9049 -2.0899 -2.6403 H 0 0 0 0 0 0 -1.3746 0.0506 1.2145 H 0 0 0 0 0 0 -1.3749 -1.6658 2.8788 H 0 0 0 0 0 0 -2.9525 -1.3835 2.1037 H 0 0 0 0 0 0 -2.6111 -2.9177 2.8920 H 0 0 0 0 0 0 1.2945 -4.3306 -2.0003 H 0 0 0 0 0 0 0.0316 -5.5553 -1.9952 H 0 0 0 0 0 0 -0.1456 -4.1453 -3.0321 H 0 0 0 0 0 0 -1.0095 1.9642 -2.2200 H 0 0 0 0 0 0 -0.4588 4.4955 -1.8040 H 0 0 0 0 0 0 -2.4946 2.4419 -0.1898 H 0 0 0 0 0 0 -3.8071 0.7458 0.1343 H 0 0 0 0 0 0 -4.9808 0.3044 1.2767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03204871 > -41.2783 > 9.22853e-05 > 1 > ZINC03204871-817 $$$$ ZINC03220919 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4251 3.9535 -0.1907 C 0 0 0 0 0 0 -1.1258 2.6417 -0.9374 C 0 0 2 0 0 0 -1.3865 2.7776 -1.9893 H 0 0 0 0 0 0 -1.9300 1.4407 -0.3812 C 0 0 2 0 0 0 -1.7364 1.3742 0.6908 H 0 0 0 0 0 0 -1.5749 0.0888 -1.0511 C 0 0 0 0 0 0 -2.9411 -0.4539 -1.5044 C 0 0 1 0 0 0 -2.8713 -1.2407 -2.2567 H 0 0 0 0 0 0 -3.7765 -0.8462 -0.2725 C 0 0 0 0 0 0 -4.1626 0.5207 0.3233 C 0 0 0 0 0 0 -3.4591 1.5148 -0.6211 C 0 0 2 0 0 0 -3.8819 2.5177 -0.5695 H 0 0 0 0 0 0 -3.6329 0.8203 -1.9684 C 0 0 0 0 0 0 0.3017 2.3528 -0.8414 N 0 0 0 0 0 0 1.2469 2.7632 -1.6975 C 0 0 0 0 0 0 1.0045 3.4868 -2.6595 O 0 0 0 0 0 0 2.6780 2.2982 -1.4336 C 0 0 0 0 0 0 2.8100 0.8620 -0.3117 S 0 0 0 0 0 0 4.5562 0.6612 -0.3366 C 0 0 0 0 0 0 5.1407 -0.3856 0.2584 N 0 0 0 0 0 0 4.6917 -1.1351 0.7530 H 0 0 0 0 0 0 6.4357 -0.1717 0.0212 C 0 0 0 0 0 0 6.6823 0.9325 -0.6746 N 0 0 0 0 0 0 5.4363 1.4868 -0.9123 N 0 0 0 0 0 0 7.3948 -1.0476 0.4790 N 0 0 0 0 0 0 -2.4674 4.2511 -0.2970 H 0 0 0 0 0 0 -1.2097 3.8675 0.8745 H 0 0 0 0 0 0 -0.8227 4.7724 -0.5864 H 0 0 0 0 0 0 -0.9315 0.2289 -1.9214 H 0 0 0 0 0 0 -1.0611 -0.5906 -0.3702 H 0 0 0 0 0 0 -4.6679 -1.4027 -0.5658 H 0 0 0 0 0 0 -3.2133 -1.4634 0.4287 H 0 0 0 0 0 0 -3.8462 0.6303 1.3613 H 0 0 0 0 0 0 -5.2444 0.6589 0.2921 H 0 0 0 0 0 0 -3.1165 1.3203 -2.7897 H 0 0 0 0 0 0 -4.6775 0.6690 -2.2472 H 0 0 0 0 0 0 0.6101 1.7351 -0.1049 H 0 0 0 0 0 0 3.1400 2.0487 -2.3897 H 0 0 0 0 0 0 3.2374 3.1369 -1.0182 H 0 0 0 0 0 0 7.1966 -1.8854 1.0015 H 0 0 0 0 0 0 8.3650 -0.8517 0.2755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03220919 > 2_R_14_4_1_3 > 4_R_2_11_6_5 > 7_S_6_13_9_8 > 11_R_4_13_10_12 > -7.70326 > 0.000157451 > 1 > 2_R_14_4_1_3 > 4_R_2_11_6_5 > 7_S_6_13_9_8 > 11_R_4_13_10_12 > 2_R_14_4_1_3 > 4_R_2_11_6_5 > 7_S_6_13_9_8 > 11_R_4_13_10_12 > ZINC03220919-818 $$$$ ZINC03222904 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.4059 3.5311 -0.2445 C 0 0 0 0 0 0 4.1770 2.4182 -1.2870 C 0 0 0 0 0 0 2.8370 2.5146 -2.0441 C 0 0 0 0 0 0 1.7344 1.5446 -1.5753 C 0 0 0 0 0 0 1.5359 1.3696 -0.0533 C 0 0 0 0 0 0 1.0711 2.6285 0.7150 C 0 0 0 0 0 0 2.0265 3.8374 0.7445 C 0 0 0 0 0 0 3.5089 3.5055 1.0094 C 0 0 0 0 0 0 0.5507 0.3112 0.1476 N 0 0 0 0 0 0 0.5425 -0.5819 1.1474 C 0 0 0 0 0 0 1.3894 -0.5926 2.0364 O 0 0 0 0 0 0 -0.5827 -1.6165 1.1585 C 0 0 0 0 0 0 -1.7515 -1.4927 -0.2416 S 0 0 0 0 0 0 -2.8196 -2.8244 0.1795 C 0 0 0 0 0 0 -3.8692 -3.1387 -0.5893 N 0 0 0 0 0 0 -4.1591 -2.6898 -1.4392 H 0 0 0 0 0 0 -4.4067 -4.1740 0.0575 C 0 0 0 0 0 0 -3.7592 -4.5133 1.1663 N 0 0 0 0 0 0 -2.7058 -3.6189 1.2489 N 0 0 0 0 0 0 -5.5342 -4.8024 -0.4226 N 0 0 0 0 0 0 5.4420 3.4618 0.0901 H 0 0 0 0 0 0 4.3269 4.5055 -0.7285 H 0 0 0 0 0 0 4.3182 1.4312 -0.8459 H 0 0 0 0 0 0 4.9768 2.5081 -2.0236 H 0 0 0 0 0 0 3.0257 2.2953 -3.0958 H 0 0 0 0 0 0 2.4731 3.5404 -2.0512 H 0 0 0 0 0 0 1.9729 0.5645 -1.9919 H 0 0 0 0 0 0 0.7922 1.8388 -2.0394 H 0 0 0 0 0 0 2.4735 1.0169 0.3765 H 0 0 0 0 0 0 0.1016 2.9554 0.3375 H 0 0 0 0 0 0 0.8960 2.3372 1.7523 H 0 0 0 0 0 0 1.6791 4.4949 1.5426 H 0 0 0 0 0 0 1.9206 4.4386 -0.1565 H 0 0 0 0 0 0 3.6168 2.5660 1.5526 H 0 0 0 0 0 0 3.8976 4.2636 1.6908 H 0 0 0 0 0 0 -0.1974 0.2234 -0.5247 H 0 0 0 0 0 0 -0.1314 -2.6093 1.1635 H 0 0 0 0 0 0 -1.1310 -1.5114 2.0953 H 0 0 0 0 0 0 -6.0178 -4.5373 -1.2652 H 0 0 0 0 0 0 -5.9104 -5.5834 0.0968 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 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 29 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 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 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 20 1 0 0 0 18 19 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03222904 > -38.5403 > 0.000128708 > 1 > ZINC03222904-819 $$$$ ZINC03223006 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.6115 4.5443 -0.5847 C 0 0 0 0 0 0 -0.3593 4.5421 0.1612 C 0 0 0 0 0 0 0.5379 3.5449 -0.0343 C 0 0 0 0 0 0 0.2867 2.4610 -0.9846 C 0 0 0 0 0 0 1.0644 1.5381 -1.1996 O 0 0 0 0 0 0 -0.8903 2.5259 -1.6445 N 0 0 0 0 0 0 -1.0658 1.7824 -2.3009 H 0 0 0 0 0 0 -1.8299 3.5459 -1.4534 C 0 0 0 0 0 0 -2.9353 3.4207 -2.2017 O 0 0 0 0 0 0 -0.0464 5.6141 1.1336 C 0 0 0 0 0 0 0.9843 5.6503 1.8055 O 0 0 0 0 0 0 -1.0081 6.5477 1.2043 O 0 0 0 0 0 0 -0.8694 7.6356 2.1160 C 0 0 0 0 0 0 -2.0658 8.5819 1.9831 C 0 0 0 0 0 0 -2.2773 9.4320 2.8442 O 0 0 0 0 0 0 -2.8414 8.4388 0.8983 N 0 0 0 0 0 0 -4.0312 9.2207 0.5829 C 0 0 0 0 0 0 -5.0358 8.3141 -0.1588 C 0 0 0 0 0 0 -6.4462 8.9203 -0.2485 C 0 0 0 0 0 0 -6.6989 9.8342 -1.4605 C 0 0 0 0 0 0 -5.5597 10.7952 -1.8429 C 0 0 0 0 0 0 -4.7720 11.3830 -0.6607 C 0 0 0 0 0 0 -3.6140 10.4781 -0.2060 C 0 0 0 0 0 0 -2.3557 5.3162 -0.4501 H 0 0 0 0 0 0 1.4703 3.5305 0.5126 H 0 0 0 0 0 0 -2.8784 2.6345 -2.7207 H 0 0 0 0 0 0 -0.8169 7.2690 3.1428 H 0 0 0 0 0 0 0.0446 8.1969 1.9135 H 0 0 0 0 0 0 -2.5716 7.7046 0.2618 H 0 0 0 0 0 0 -4.4910 9.5379 1.5220 H 0 0 0 0 0 0 -4.6695 8.0417 -1.1495 H 0 0 0 0 0 0 -5.1219 7.3783 0.3962 H 0 0 0 0 0 0 -6.6691 9.4613 0.6723 H 0 0 0 0 0 0 -7.1768 8.1111 -0.2841 H 0 0 0 0 0 0 -7.6018 10.4138 -1.2625 H 0 0 0 0 0 0 -6.9350 9.2210 -2.3314 H 0 0 0 0 0 0 -5.9905 11.6116 -2.4244 H 0 0 0 0 0 0 -4.8713 10.2943 -2.5248 H 0 0 0 0 0 0 -5.4317 11.6293 0.1724 H 0 0 0 0 0 0 -4.3396 12.3308 -0.9840 H 0 0 0 0 0 0 -2.9540 11.0728 0.4282 H 0 0 0 0 0 0 -3.0118 10.1968 -1.0708 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 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 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 23 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03223006 > -17.6703 > 0.000139263 > 1 > ZINC03223006-820 $$$$ ZINC03223006 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.4188 4.7353 -0.8557 C 0 0 0 0 0 0 -0.3488 4.6161 0.0584 C 0 0 0 0 0 0 0.5698 3.5615 -0.1292 C 0 0 0 0 0 0 0.3815 2.6854 -1.2076 C 0 0 0 0 0 0 1.2581 1.6652 -1.4012 O 0 0 0 0 0 0 -0.6397 2.8065 -2.0743 N 0 0 0 0 0 0 1.9408 1.6435 -0.7525 H 0 0 0 0 0 0 -1.5148 3.8066 -1.8984 C 0 0 0 0 0 0 -2.5340 3.9053 -2.7849 O 0 0 0 0 0 0 -0.1695 5.5591 1.1943 C 0 0 0 0 0 0 0.7443 5.4695 2.0151 O 0 0 0 0 0 0 -1.1071 6.5187 1.2261 O 0 0 0 0 0 0 -1.0769 7.4990 2.2592 C 0 0 0 0 0 0 -2.2340 8.4855 2.0794 C 0 0 0 0 0 0 -2.4466 9.3406 2.9348 O 0 0 0 0 0 0 -2.9756 8.3709 0.9676 N 0 0 0 0 0 0 -4.1226 9.1982 0.6111 C 0 0 0 0 0 0 -5.1294 8.3337 -0.1763 C 0 0 0 0 0 0 -6.5120 8.9922 -0.3174 C 0 0 0 0 0 0 -6.6825 9.9214 -1.5321 C 0 0 0 0 0 0 -5.4946 10.8418 -1.8623 C 0 0 0 0 0 0 -4.7335 11.3934 -0.6457 C 0 0 0 0 0 0 -3.6285 10.4437 -0.1521 C 0 0 0 0 0 0 -2.1602 5.5150 -0.7714 H 0 0 0 0 0 0 1.3993 3.4430 0.5537 H 0 0 0 0 0 0 -2.4439 3.2033 -3.4108 H 0 0 0 0 0 0 -1.1648 7.0265 3.2393 H 0 0 0 0 0 0 -0.1368 8.0533 2.2376 H 0 0 0 0 0 0 -2.7112 7.6318 0.3340 H 0 0 0 0 0 0 -4.6075 9.5268 1.5335 H 0 0 0 0 0 0 -4.7343 8.0537 -1.1539 H 0 0 0 0 0 0 -5.2720 7.3983 0.3674 H 0 0 0 0 0 0 -6.7517 9.5357 0.5976 H 0 0 0 0 0 0 -7.2695 8.2105 -0.3880 H 0 0 0 0 0 0 -7.5710 10.5324 -1.3666 H 0 0 0 0 0 0 -6.9054 9.3217 -2.4159 H 0 0 0 0 0 0 -5.8716 11.6767 -2.4548 H 0 0 0 0 0 0 -4.7985 10.3194 -2.5200 H 0 0 0 0 0 0 -5.4164 11.6592 0.1623 H 0 0 0 0 0 0 -4.2541 12.3263 -0.9451 H 0 0 0 0 0 0 -2.9725 11.0103 0.5112 H 0 0 0 0 0 0 -3.0038 10.1447 -0.9948 H 0 0 0 0 0 0 1 24 1 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 25 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 26 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 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 23 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03223006 > -84.3011 > 0.000102179 > 1 > ZINC03223006-821 $$$$ ZINC03225333 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.2543 0.8940 0.7737 C 0 0 0 0 0 0 -0.6571 2.2675 1.3498 C 0 0 0 0 0 0 -0.4735 3.3553 0.2693 C 0 0 0 0 0 0 -1.3648 3.0254 -0.9479 C 0 0 0 0 0 0 -0.9626 1.6525 -1.5257 C 0 0 0 0 0 0 -1.1498 0.5715 -0.4408 C 0 0 0 0 0 0 -2.6278 0.5378 0.0034 C 0 0 0 0 0 0 -3.0488 1.9113 0.5861 C 0 0 0 0 0 0 -2.1341 2.2303 1.7992 C 0 0 0 0 0 0 -2.8453 2.9919 -0.5096 C 0 0 0 0 0 0 -4.4539 1.8089 0.9852 N 0 0 0 0 0 0 -5.2467 2.7414 1.5370 C 0 0 0 0 0 0 -4.8718 3.8811 1.7975 O 0 0 0 0 0 0 -6.6873 2.3348 1.8466 C 0 0 0 0 0 0 -7.1095 0.6108 1.4078 S 0 0 0 0 0 0 -8.7904 0.6046 1.9236 C 0 0 0 0 0 0 -9.5489 -0.4908 1.7958 N 0 0 0 0 0 0 -9.2771 -1.3806 1.4185 H 0 0 0 0 0 0 -10.7229 -0.0934 2.2885 C 0 0 0 0 0 0 -10.7341 1.1668 2.7077 N 0 0 0 0 0 0 -9.4527 1.6316 2.4663 N 0 0 0 0 0 0 -11.7990 -0.9516 2.3369 N 0 0 0 0 0 0 -0.3537 0.1199 1.5358 H 0 0 0 0 0 0 0.7960 0.9008 0.4789 H 0 0 0 0 0 0 -0.0256 2.5003 2.2079 H 0 0 0 0 0 0 -0.7332 4.3354 0.6726 H 0 0 0 0 0 0 0.5728 3.4162 -0.0329 H 0 0 0 0 0 0 -1.2327 3.7931 -1.7112 H 0 0 0 0 0 0 0.0742 1.6739 -1.8645 H 0 0 0 0 0 0 -1.5670 1.4193 -2.4034 H 0 0 0 0 0 0 -0.8709 -0.4012 -0.8476 H 0 0 0 0 0 0 -3.2591 0.2755 -0.8470 H 0 0 0 0 0 0 -2.7687 -0.2497 0.7452 H 0 0 0 0 0 0 -2.3985 3.1914 2.2420 H 0 0 0 0 0 0 -2.2679 1.4861 2.5851 H 0 0 0 0 0 0 -3.4859 2.7905 -1.3690 H 0 0 0 0 0 0 -3.1323 3.9774 -0.1404 H 0 0 0 0 0 0 -4.9055 0.9192 0.8307 H 0 0 0 0 0 0 -6.8616 2.4876 2.9122 H 0 0 0 0 0 0 -7.3537 3.0147 1.3145 H 0 0 0 0 0 0 -11.7801 -1.9059 2.0162 H 0 0 0 0 0 0 -12.6713 -0.6119 2.7176 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 9 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 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 22 1 0 0 0 20 21 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03225333 > -26.9873 > 0.000124117 > 1 > ZINC03225333-822 $$$$ ZINC03226599 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.0621 3.1056 -2.2271 C 0 0 0 0 0 0 1.4229 2.4495 -0.9111 C 0 0 0 0 0 0 2.6682 1.9800 -0.6630 C 0 0 0 0 0 0 2.9731 1.3541 0.6209 C 0 0 0 0 0 0 4.0699 0.9001 0.9341 O 0 0 0 0 0 0 1.9380 1.2969 1.4833 N 0 0 0 0 0 0 2.1486 0.8776 2.3722 H 0 0 0 0 0 0 0.6666 1.7915 1.1943 C 0 0 0 0 0 0 0.4122 2.3432 0.0518 N 0 0 0 0 0 0 -0.2518 1.6153 2.2158 N 0 0 0 0 0 0 -1.5468 2.1570 2.1468 N 0 0 0 0 0 0 -2.6168 1.5398 1.6308 C 0 0 0 0 0 0 -3.7344 2.0305 1.7051 O 0 0 0 0 0 0 -2.3532 0.3600 1.0576 N 0 0 0 0 0 0 -3.3275 -0.5016 0.4008 C 0 0 0 0 0 0 -3.9261 -1.5047 1.4072 C 0 0 0 0 0 0 -4.8985 -2.4762 0.7193 C 0 0 0 0 0 0 -4.2244 -3.2071 -0.4528 C 0 0 0 0 0 0 -3.6322 -2.2078 -1.4593 C 0 0 0 0 0 0 -2.6561 -1.2382 -0.7743 C 0 0 0 0 0 0 -0.0084 3.3069 -2.2857 H 0 0 0 0 0 0 1.5920 4.0520 -2.3364 H 0 0 0 0 0 0 1.3311 2.4598 -3.0633 H 0 0 0 0 0 0 3.4463 2.0637 -1.4072 H 0 0 0 0 0 0 -0.0465 1.1415 3.0835 H 0 0 0 0 0 0 -1.6529 3.0947 2.5060 H 0 0 0 0 0 0 -1.3806 0.1152 0.9863 H 0 0 0 0 0 0 -4.1350 0.1157 -0.0010 H 0 0 0 0 0 0 -3.1291 -2.0724 1.8890 H 0 0 0 0 0 0 -4.4490 -0.9687 2.2010 H 0 0 0 0 0 0 -5.7663 -1.9240 0.3556 H 0 0 0 0 0 0 -5.2760 -3.1995 1.4429 H 0 0 0 0 0 0 -4.9465 -3.8544 -0.9521 H 0 0 0 0 0 0 -3.4360 -3.8595 -0.0748 H 0 0 0 0 0 0 -4.4376 -1.6419 -1.9300 H 0 0 0 0 0 0 -3.1234 -2.7436 -2.2614 H 0 0 0 0 0 0 -2.2857 -0.5169 -1.5046 H 0 0 0 0 0 0 -1.7872 -1.7952 -0.4210 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 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 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 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 > ZINC03226599 > -57.3532 > 0.000249508 > 1 > ZINC03226599-823 $$$$ ZINC03226599 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.6239 4.3459 1.1431 C 0 0 0 0 0 0 1.1468 2.9930 0.6990 C 0 0 0 0 0 0 2.1429 2.3397 1.3297 C 0 0 0 0 0 0 2.5772 1.0318 0.8297 C 0 0 0 0 0 0 3.4756 0.4071 1.3827 O 0 0 0 0 0 0 1.9206 0.5176 -0.2995 N 0 0 0 0 0 0 -0.2112 2.9338 -0.8698 H 0 0 0 0 0 0 0.9793 1.2000 -0.8576 C 0 0 0 0 0 0 0.5394 2.4372 -0.4135 N 0 0 0 0 0 0 0.3260 0.6812 -1.9538 N 0 0 0 0 0 0 -0.9246 1.1416 -2.3986 N 0 0 0 0 0 0 -2.1021 0.7657 -1.8832 C 0 0 0 0 0 0 -3.1507 1.2054 -2.3284 O 0 0 0 0 0 0 -2.0201 -0.0875 -0.8549 N 0 0 0 0 0 0 -3.1502 -0.6082 -0.0959 C 0 0 0 0 0 0 -2.7303 -0.8208 1.3715 C 0 0 0 0 0 0 -3.8726 -1.4315 2.1987 C 0 0 0 0 0 0 -4.3717 -2.7448 1.5758 C 0 0 0 0 0 0 -4.7950 -2.5369 0.1131 C 0 0 0 0 0 0 -3.6553 -1.9257 -0.7176 C 0 0 0 0 0 0 -0.1862 4.7049 0.5075 H 0 0 0 0 0 0 0.2494 4.2873 2.1660 H 0 0 0 0 0 0 1.4254 5.0856 1.1192 H 0 0 0 0 0 0 2.6279 2.7583 2.1990 H 0 0 0 0 0 0 0.6338 -0.2110 -2.3220 H 0 0 0 0 0 0 -0.9093 1.7522 -3.2033 H 0 0 0 0 0 0 -1.0983 -0.3684 -0.5604 H 0 0 0 0 0 0 -3.9631 0.1219 -0.1158 H 0 0 0 0 0 0 -1.8616 -1.4794 1.4217 H 0 0 0 0 0 0 -2.4252 0.1274 1.8165 H 0 0 0 0 0 0 -4.6976 -0.7206 2.2637 H 0 0 0 0 0 0 -3.5377 -1.6086 3.2215 H 0 0 0 0 0 0 -5.2098 -3.1364 2.1539 H 0 0 0 0 0 0 -3.5844 -3.4984 1.6270 H 0 0 0 0 0 0 -5.6661 -1.8813 0.0735 H 0 0 0 0 0 0 -5.1054 -3.4867 -0.3237 H 0 0 0 0 0 0 -4.0032 -1.7491 -1.7367 H 0 0 0 0 0 0 -2.8371 -2.6437 -0.7896 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 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 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 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 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 > ZINC03226599 > -73.2829 > 0.000111774 > 1 > ZINC03226599-824 $$$$ ZINC03226599 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.1019 5.0627 0.6886 C 0 0 0 0 0 0 2.2053 3.6063 0.2923 C 0 0 0 0 0 0 3.4327 3.0244 -0.0620 C 0 0 0 0 0 0 3.3921 1.6703 -0.4162 C 0 0 0 0 0 0 4.5338 1.0272 -0.7777 O 0 0 0 0 0 0 2.2480 0.9739 -0.4151 N 0 0 0 0 0 0 5.2900 1.5867 -0.7494 H 0 0 0 0 0 0 1.1607 1.6238 -0.0550 C 0 0 0 0 0 0 1.0635 2.9027 0.2863 N 0 0 0 0 0 0 0.0088 0.8887 -0.0856 N 0 0 0 0 0 0 -1.1808 1.5824 -0.3414 N 0 0 0 0 0 0 -2.3954 1.0386 -0.4047 C 0 0 0 0 0 0 -3.3754 1.6819 -0.7538 O 0 0 0 0 0 0 -2.4361 -0.2522 -0.0523 N 0 0 0 0 0 0 -3.6265 -1.0937 -0.0528 C 0 0 0 0 0 0 -4.3401 -1.0182 1.3121 C 0 0 0 0 0 0 -5.5573 -1.9554 1.3620 C 0 0 0 0 0 0 -5.1637 -3.4025 1.0259 C 0 0 0 0 0 0 -4.4577 -3.4801 -0.3370 C 0 0 0 0 0 0 -3.2373 -2.5469 -0.3871 C 0 0 0 0 0 0 1.2655 5.2190 1.3709 H 0 0 0 0 0 0 3.0118 5.3956 1.1874 H 0 0 0 0 0 0 1.9428 5.6809 -0.1947 H 0 0 0 0 0 0 4.3450 3.6013 -0.0590 H 0 0 0 0 0 0 0.1457 0.0181 -0.5750 H 0 0 0 0 0 0 -1.0353 2.5747 -0.4862 H 0 0 0 0 0 0 -1.5812 -0.6345 0.3124 H 0 0 0 0 0 0 -4.3126 -0.7379 -0.8255 H 0 0 0 0 0 0 -3.6470 -1.2823 2.1120 H 0 0 0 0 0 0 -4.6617 0.0062 1.5079 H 0 0 0 0 0 0 -6.3122 -1.6073 0.6554 H 0 0 0 0 0 0 -6.0182 -1.9133 2.3495 H 0 0 0 0 0 0 -6.0502 -4.0379 1.0230 H 0 0 0 0 0 0 -4.5066 -3.7943 1.8036 H 0 0 0 0 0 0 -5.1581 -3.2069 -1.1276 H 0 0 0 0 0 0 -4.1502 -4.5066 -0.5394 H 0 0 0 0 0 0 -2.7835 -2.5943 -1.3781 H 0 0 0 0 0 0 -2.4846 -2.9045 0.3170 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 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 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 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 > ZINC03226599 > -179.592 > 8.61595e-05 > 1 > ZINC03226599-825 $$$$ ZINC03229200 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.0987 -3.5934 -0.0895 C 0 0 0 0 0 0 -1.3333 -2.9213 -0.1940 C 0 0 0 0 0 0 -1.6145 -2.1502 -1.3366 C 0 0 0 0 0 0 -0.6832 -2.0735 -2.3895 C 0 0 0 0 0 0 0.5503 -2.7483 -2.2857 C 0 0 0 0 0 0 0.8552 -3.5136 -1.1319 C 0 0 0 0 0 0 2.1522 -4.2370 -0.9855 C 0 0 0 0 0 0 2.4936 -4.8176 0.0447 O 0 0 0 0 0 0 2.9018 -4.1963 -2.0980 O 0 0 0 0 0 0 4.1842 -4.8166 -2.0994 C 0 0 0 0 0 0 4.7991 -4.7116 -3.4963 C 0 0 0 0 0 0 6.0056 -4.8309 -3.6643 O 0 0 0 0 0 0 3.9861 -4.4960 -4.5261 N 0 0 0 0 0 0 -3.1833 -1.2919 -1.4640 S 0 0 0 0 0 0 -4.1864 -2.0612 -0.7132 O 0 0 0 0 0 0 -3.4059 -0.9454 -2.8758 O 0 0 0 0 0 0 -2.9253 0.1946 -0.6044 N 0 0 0 0 0 0 -2.4059 1.3913 -1.2843 C 0 0 0 0 0 0 -0.8800 1.3728 -1.4838 C 0 0 0 0 0 0 -0.0260 0.9643 -0.2671 C 0 0 0 0 0 0 -0.6349 1.2761 1.1106 C 0 0 0 0 0 0 -1.6496 0.2113 1.5648 C 0 0 0 0 0 0 -3.0195 0.2642 0.8643 C 0 0 0 0 0 0 0.1116 -4.1776 0.7963 H 0 0 0 0 0 0 -2.0677 -2.9866 0.5961 H 0 0 0 0 0 0 -0.9218 -1.4926 -3.2687 H 0 0 0 0 0 0 1.2555 -2.6640 -3.0995 H 0 0 0 0 0 0 4.8439 -4.3313 -1.3776 H 0 0 0 0 0 0 4.1094 -5.8717 -1.8293 H 0 0 0 0 0 0 2.9982 -4.3951 -4.3560 H 0 0 0 0 0 0 4.3847 -4.4312 -5.4487 H 0 0 0 0 0 0 -2.6936 2.2791 -0.7206 H 0 0 0 0 0 0 -2.9008 1.4937 -2.2514 H 0 0 0 0 0 0 -0.5827 2.3755 -1.7935 H 0 0 0 0 0 0 -0.6270 0.7336 -2.3288 H 0 0 0 0 0 0 0.2000 -0.1008 -0.3221 H 0 0 0 0 0 0 0.9412 1.4614 -0.3508 H 0 0 0 0 0 0 0.1766 1.2905 1.8393 H 0 0 0 0 0 0 -1.0716 2.2750 1.1345 H 0 0 0 0 0 0 -1.8223 0.3379 2.6344 H 0 0 0 0 0 0 -1.2112 -0.7801 1.4658 H 0 0 0 0 0 0 -3.5439 1.1790 1.1425 H 0 0 0 0 0 0 -3.6473 -0.5509 1.2267 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 14 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 23 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 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03229200 > -25.3486 > 7.42604e-05 > 1 > ZINC03229200-826 $$$$ ZINC03230671 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.4305 3.7626 0.1372 C 0 0 0 0 0 0 3.3046 2.7103 -0.5515 C 0 0 0 0 0 0 2.3413 1.6351 -1.0665 C 0 0 0 0 0 0 1.0537 1.7439 -0.2174 C 0 0 0 0 0 0 0.9867 3.2772 -0.0238 C 0 0 0 0 0 0 -0.2088 1.2451 -0.9947 C 0 0 0 0 0 0 -0.2563 -0.2649 -1.3213 C 0 0 0 0 0 0 0.7345 -0.7904 -1.8357 O 0 0 0 0 0 0 -1.3620 -0.9932 -1.0257 N 0 0 0 0 0 0 -2.7043 -0.4627 -0.7497 C 0 0 0 0 0 0 -3.0644 -0.6692 0.7312 C 0 0 0 0 0 0 -2.8751 -2.1377 1.1753 C 0 0 0 0 0 0 -1.5381 -2.7361 0.6817 C 0 0 0 0 0 0 -1.2890 -2.4435 -0.8094 C 0 0 0 0 0 0 -3.0265 -2.2850 2.6946 C 0 0 0 0 0 0 -3.9225 -2.9808 3.1655 O 0 0 0 0 0 0 -2.1671 -1.6458 3.4779 N 0 0 0 0 0 0 1.2701 0.9879 1.1428 C 0 0 0 0 0 0 0.0588 0.8881 2.0840 C 0 0 0 0 0 0 -0.1044 -0.1982 2.6824 O 0 0 0 0 0 0 2.6835 3.8185 1.1969 H 0 0 0 0 0 0 2.5677 4.7579 -0.2855 H 0 0 0 0 0 0 3.9971 2.2765 0.1710 H 0 0 0 0 0 0 3.8978 3.1339 -1.3620 H 0 0 0 0 0 0 2.7890 0.6409 -1.0329 H 0 0 0 0 0 0 2.1114 1.8391 -2.1130 H 0 0 0 0 0 0 0.5611 3.7425 -0.9133 H 0 0 0 0 0 0 0.3599 3.5872 0.8119 H 0 0 0 0 0 0 -0.3016 1.7777 -1.9401 H 0 0 0 0 0 0 -1.0725 1.5435 -0.4061 H 0 0 0 0 0 0 -2.8266 0.5796 -1.0398 H 0 0 0 0 0 0 -3.4178 -1.0068 -1.3688 H 0 0 0 0 0 0 -4.0937 -0.3591 0.9117 H 0 0 0 0 0 0 -2.4518 -0.0049 1.3386 H 0 0 0 0 0 0 -3.6764 -2.7189 0.7176 H 0 0 0 0 0 0 -1.5238 -3.8113 0.8610 H 0 0 0 0 0 0 -0.7081 -2.3236 1.2584 H 0 0 0 0 0 0 -2.0375 -2.9414 -1.4257 H 0 0 0 0 0 0 -0.3266 -2.8651 -1.1036 H 0 0 0 0 0 0 -1.3987 -1.0544 3.0815 H 0 0 0 0 0 0 -2.2538 -1.6985 4.4728 H 0 0 0 0 0 0 1.5978 -0.0321 0.9410 H 0 0 0 0 0 0 2.0757 1.4451 1.7145 H 0 0 0 0 0 0 -0.7226 1.8560 2.1825 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 M CHG 1 44 -1 M END > ZINC03230671 > -13.1154 > 0.000105189 > 1 > ZINC03230671-827 $$$$ ZINC03233172 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.8525 3.0517 -1.0242 C 0 0 0 0 0 0 -2.1819 3.4447 0.0929 C 0 0 0 0 0 0 -0.8242 3.6863 0.0723 N 0 0 0 0 0 0 -0.3578 3.9734 0.9246 H 0 0 0 0 0 0 -0.0761 3.5425 -1.0849 C 0 0 0 0 0 0 1.1284 3.7576 -1.0997 O 0 0 0 0 0 0 -0.7658 3.1436 -2.2206 N 0 0 0 0 0 0 -0.2346 3.0346 -3.0705 H 0 0 0 0 0 0 -2.1335 2.8795 -2.2829 C 0 0 0 0 0 0 -2.6407 2.5339 -3.3462 O 0 0 0 0 0 0 -2.8421 3.6433 1.4001 C 0 0 0 0 0 0 -2.2202 3.9833 2.4074 O 0 0 0 0 0 0 -4.1652 3.4231 1.3756 O 0 0 0 0 0 0 -4.9196 3.5461 2.5796 C 0 0 0 0 0 0 -6.3963 3.2498 2.3043 C 0 0 0 0 0 0 -7.1496 2.9718 3.2333 O 0 0 0 0 0 0 -6.8079 3.3137 1.0292 N 0 0 0 0 0 0 -8.1644 3.0659 0.5535 C 0 0 0 0 0 0 -8.3281 1.5676 0.2166 C 0 0 0 0 0 0 -9.7945 1.1493 0.0188 C 0 0 0 0 0 0 -10.3465 1.3165 -1.4079 C 0 0 0 0 0 0 -9.9386 2.5980 -2.1552 C 0 0 0 0 0 0 -9.8253 3.8593 -1.2833 C 0 0 0 0 0 0 -8.4399 4.0109 -0.6316 C 0 0 0 0 0 0 -3.9149 2.8558 -1.0239 H 0 0 0 0 0 0 -4.5522 2.8479 3.3343 H 0 0 0 0 0 0 -4.8347 4.5547 2.9879 H 0 0 0 0 0 0 -6.1025 3.5412 0.3464 H 0 0 0 0 0 0 -8.8627 3.3212 1.3542 H 0 0 0 0 0 0 -7.7242 1.2849 -0.6465 H 0 0 0 0 0 0 -7.9398 0.9866 1.0549 H 0 0 0 0 0 0 -10.4251 1.6920 0.7243 H 0 0 0 0 0 0 -9.9014 0.0997 0.2961 H 0 0 0 0 0 0 -11.4351 1.2660 -1.3553 H 0 0 0 0 0 0 -10.0472 0.4590 -2.0123 H 0 0 0 0 0 0 -10.6727 2.7745 -2.9429 H 0 0 0 0 0 0 -8.9963 2.4315 -2.6790 H 0 0 0 0 0 0 -10.6205 3.8973 -0.5375 H 0 0 0 0 0 0 -9.9829 4.7258 -1.9268 H 0 0 0 0 0 0 -8.3474 5.0383 -0.2758 H 0 0 0 0 0 0 -7.6695 3.8936 -1.3950 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 11 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 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 24 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03233172 > -65.4641 > 0.000116303 > 1 > ZINC03233172-828 $$$$ ZINC03233193 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -7.6456 5.7856 -1.3419 C 0 0 0 0 0 0 -7.4967 5.2907 0.1056 C 0 0 0 0 0 0 -7.2002 3.8473 0.1585 N 0 0 0 0 0 0 -8.4044 2.9861 0.0837 C 0 0 0 0 0 0 -8.6726 2.2099 1.3925 C 0 0 0 0 0 0 -9.9899 1.4210 1.3025 C 0 0 0 0 0 0 -9.9973 0.4849 0.0819 C 0 0 0 0 0 0 -9.7302 1.2573 -1.2213 C 0 0 0 0 0 0 -8.4101 2.0420 -1.1413 C 0 0 0 0 0 0 -5.9353 3.3547 0.2721 C 0 0 0 0 0 0 -5.7004 2.1491 0.3748 O 0 0 0 0 0 0 -4.7451 4.3297 0.2643 C 0 0 0 0 0 0 -3.5249 3.6070 0.1489 O 0 0 0 0 0 0 -2.3599 4.2597 0.1403 C 0 0 0 0 0 0 -2.2595 5.4861 0.2162 O 0 0 0 0 0 0 -1.1844 3.3715 0.0290 C 0 0 0 0 0 0 -1.2833 2.0162 -0.0502 C 0 0 0 0 0 0 -0.0747 1.2040 -0.1595 C 0 0 0 0 0 0 -0.0445 -0.0210 -0.2382 O 0 0 0 0 0 0 1.1196 1.9242 -0.1725 N 0 0 0 0 0 0 1.9744 1.3955 -0.2466 H 0 0 0 0 0 0 1.2262 3.3048 -0.0916 C 0 0 0 0 0 0 2.3093 3.8744 -0.1084 O 0 0 0 0 0 0 0.0383 4.0101 0.0097 N 0 0 0 0 0 0 0.0710 5.0199 0.0721 H 0 0 0 0 0 0 -6.7350 5.6288 -1.9204 H 0 0 0 0 0 0 -8.4573 5.2700 -1.8565 H 0 0 0 0 0 0 -7.8704 6.8525 -1.3650 H 0 0 0 0 0 0 -8.4165 5.4980 0.6550 H 0 0 0 0 0 0 -6.7486 5.8880 0.6263 H 0 0 0 0 0 0 -9.2704 3.6344 -0.0584 H 0 0 0 0 0 0 -7.8592 1.5143 1.6021 H 0 0 0 0 0 0 -8.7147 2.8987 2.2369 H 0 0 0 0 0 0 -10.8303 2.1135 1.2383 H 0 0 0 0 0 0 -10.1378 0.8419 2.2148 H 0 0 0 0 0 0 -10.9539 -0.0350 0.0172 H 0 0 0 0 0 0 -9.2366 -0.2870 0.2102 H 0 0 0 0 0 0 -10.5557 1.9428 -1.4176 H 0 0 0 0 0 0 -9.6989 0.5646 -2.0631 H 0 0 0 0 0 0 -8.2667 2.6140 -2.0585 H 0 0 0 0 0 0 -7.5855 1.3305 -1.0900 H 0 0 0 0 0 0 -4.7483 4.9040 1.1924 H 0 0 0 0 0 0 -4.8366 5.0231 -0.5729 H 0 0 0 0 0 0 -2.2358 1.5038 -0.0352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 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 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03233193 > -43.4953 > 5.63425e-05 > 1 > ZINC03233193-829 $$$$ ZINC03240561 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.5720 -6.8365 -0.5948 C 0 0 0 0 0 0 0.3309 -6.1926 -1.4813 O 0 0 0 0 0 0 0.5389 -4.8351 -1.3520 C 0 0 0 0 0 0 0.0585 -4.0896 -0.2449 C 0 0 0 0 0 0 0.3220 -2.7107 -0.1302 C 0 0 0 0 0 0 1.0749 -2.0371 -1.1185 C 0 0 0 0 0 0 1.5530 -2.7735 -2.2231 C 0 0 0 0 0 0 1.2927 -4.1542 -2.3426 C 0 0 0 0 0 0 1.9451 -4.9910 -3.8063 S 0 0 0 0 0 0 1.0600 -6.1030 -4.1822 O 0 0 0 0 0 0 2.2893 -3.9659 -4.8035 O 0 0 0 0 0 0 3.4424 -5.6795 -3.2760 N 0 0 0 0 0 0 4.5924 -4.7934 -3.0297 C 0 0 0 0 0 0 4.7702 -4.5306 -1.5237 C 0 0 0 0 0 0 4.8631 -5.7645 -0.8226 O 0 0 0 0 0 0 3.6828 -6.5471 -0.9562 C 0 0 0 0 0 0 3.4235 -6.8897 -2.4362 C 0 0 0 0 0 0 1.3866 -0.5832 -1.0260 C 0 0 0 0 0 0 2.1721 -0.0098 -1.7794 O 0 0 0 0 0 0 0.7156 0.0328 -0.0413 O 0 0 0 0 0 0 0.9392 1.4200 0.1941 C 0 0 0 0 0 0 -0.0046 1.9068 1.2951 C 0 0 0 0 0 0 0.2522 2.9095 1.9482 O 0 0 0 0 0 0 -1.1182 1.2155 1.5182 N 0 0 0 0 0 0 -0.1923 -6.8393 0.4276 H 0 0 0 0 0 0 -1.5575 -6.3693 -0.6164 H 0 0 0 0 0 0 -0.6943 -7.8751 -0.9023 H 0 0 0 0 0 0 -0.5097 -4.5573 0.5444 H 0 0 0 0 0 0 -0.0511 -2.1826 0.7357 H 0 0 0 0 0 0 2.1280 -2.2800 -2.9945 H 0 0 0 0 0 0 5.4888 -5.2729 -3.4238 H 0 0 0 0 0 0 4.4796 -3.8561 -3.5756 H 0 0 0 0 0 0 3.9488 -3.9344 -1.1253 H 0 0 0 0 0 0 5.6827 -3.9594 -1.3516 H 0 0 0 0 0 0 2.8407 -6.0156 -0.5156 H 0 0 0 0 0 0 3.8029 -7.4647 -0.3801 H 0 0 0 0 0 0 2.4784 -7.4217 -2.5519 H 0 0 0 0 0 0 4.2010 -7.5657 -2.7923 H 0 0 0 0 0 0 1.9724 1.5934 0.5010 H 0 0 0 0 0 0 0.7545 2.0060 -0.7083 H 0 0 0 0 0 0 -1.3005 0.3904 0.9699 H 0 0 0 0 0 0 -1.7459 1.5361 2.2376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 30 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 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03240561 > -19.1225 > 8.63257e-05 > 1 > ZINC03240561-830 $$$$ ZINC03245387 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.6848 7.6552 -6.9604 C 0 0 0 0 0 0 -5.6420 7.8721 -5.9553 C 0 0 0 0 0 0 -5.3377 7.5394 -4.6237 C 0 0 0 0 0 0 -4.0767 6.9932 -4.2900 C 0 0 0 0 0 0 -3.0946 6.7779 -5.2970 C 0 0 0 0 0 0 -3.4272 7.1124 -6.6348 C 0 0 0 0 0 0 -1.7801 6.1975 -4.8768 C 0 0 0 0 0 0 -1.5859 5.9259 -3.6228 N 0 0 0 0 0 0 -2.5526 6.0812 -2.6461 N 0 0 0 0 0 0 -3.7740 6.6283 -2.8612 C 0 0 0 0 0 0 -4.6053 6.8276 -1.9719 O 0 0 0 0 0 0 -2.1307 5.6749 -1.2957 C 0 0 0 0 0 0 -1.9648 4.1564 -1.1342 C 0 0 0 0 0 0 -2.5521 3.5659 -0.2267 O 0 0 0 0 0 0 -1.1748 3.5216 -2.0092 N 0 0 0 0 0 0 -0.8999 2.0933 -2.0293 C 0 0 0 0 0 0 -0.0243 1.6574 -0.8412 C 0 0 1 0 0 0 -0.4973 1.9146 0.1084 H 0 0 0 0 0 0 0.3306 0.1725 -0.8450 C 0 0 0 0 0 0 1.6400 0.1126 -0.0697 C 0 0 0 0 0 0 2.0969 1.5722 0.0086 C 0 0 0 0 0 0 1.2558 2.2648 -0.8994 O 0 0 0 0 0 0 -0.5630 5.8614 -5.8344 C 0 0 0 0 0 0 -0.5853 6.3032 -7.0038 O 0 0 0 0 0 0 -4.9073 7.9024 -7.9878 H 0 0 0 0 0 0 -6.6070 8.2880 -6.2046 H 0 0 0 0 0 0 -6.0765 7.7002 -3.8515 H 0 0 0 0 0 0 -2.7291 6.9599 -7.4421 H 0 0 0 0 0 0 -2.8083 6.0325 -0.5192 H 0 0 0 0 0 0 -1.1699 6.1419 -1.0773 H 0 0 0 0 0 0 -0.7512 4.0850 -2.7439 H 0 0 0 0 0 0 -0.4028 1.8597 -2.9715 H 0 0 0 0 0 0 -1.8441 1.5471 -2.0242 H 0 0 0 0 0 0 -0.4555 -0.4435 -0.4080 H 0 0 0 0 0 0 0.4974 -0.1683 -1.8677 H 0 0 0 0 0 0 1.5001 -0.3005 0.9295 H 0 0 0 0 0 0 2.3703 -0.5056 -0.5925 H 0 0 0 0 0 0 1.9449 1.9709 1.0127 H 0 0 0 0 0 0 3.1476 1.7000 -0.2535 H 0 0 0 0 0 0 0.3516 5.1597 -5.3402 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03245387 > 17_R_22_16_19_18 > 46.6445 > 8.89655e-05 > 1 > 17_R_22_16_19_18 > 17_R_22_16_19_18 > ZINC03245387-831 $$$$ ZINC03245388 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.7140 -1.2687 0.1120 C 0 0 0 0 0 0 -1.6890 -0.2576 0.0799 C 0 0 0 0 0 0 -1.2924 1.0910 0.1080 C 0 0 0 0 0 0 0.0779 1.4355 0.1664 C 0 0 0 0 0 0 1.0751 0.4206 0.1961 C 0 0 0 0 0 0 0.6521 -0.9328 0.1703 C 0 0 0 0 0 0 2.5061 0.8527 0.2562 C 0 0 0 0 0 0 2.7797 2.1197 0.2162 N 0 0 0 0 0 0 1.8199 3.1154 0.2476 N 0 0 0 0 0 0 0.4844 2.8853 0.2056 C 0 0 0 0 0 0 -0.3676 3.7771 0.1941 O 0 0 0 0 0 0 2.3541 4.4898 0.3057 C 0 0 0 0 0 0 3.1137 4.8254 1.6021 C 0 0 0 0 0 0 2.8921 5.8828 2.1928 O 0 0 0 0 0 0 4.0004 3.9288 2.0445 N 0 0 0 0 0 0 4.8339 4.0311 3.2263 C 0 0 0 0 0 0 6.0951 3.1861 3.0110 C 0 0 2 0 0 0 5.8308 2.1942 2.6345 H 0 0 0 0 0 0 6.9930 3.0447 4.2364 C 0 0 0 0 0 0 8.3658 2.7721 3.6327 C 0 0 0 0 0 0 8.1932 3.1112 2.1484 C 0 0 0 0 0 0 6.9694 3.8261 2.0950 O 0 0 0 0 0 0 3.7649 -0.0988 0.4002 C 0 0 0 0 0 0 3.6112 -1.3245 0.2090 O 0 0 0 0 0 0 -1.0058 -2.3082 0.0926 H 0 0 0 0 0 0 -2.7370 -0.5148 0.0358 H 0 0 0 0 0 0 -2.0429 1.8683 0.0868 H 0 0 0 0 0 0 1.3624 -1.7436 0.1944 H 0 0 0 0 0 0 3.0462 4.6219 -0.5262 H 0 0 0 0 0 0 1.5807 5.2453 0.1601 H 0 0 0 0 0 0 4.1112 3.0820 1.4875 H 0 0 0 0 0 0 5.0961 5.0694 3.4354 H 0 0 0 0 0 0 4.2665 3.6558 4.0781 H 0 0 0 0 0 0 7.0136 3.9798 4.7967 H 0 0 0 0 0 0 6.6562 2.2520 4.9049 H 0 0 0 0 0 0 9.1257 3.3982 4.1001 H 0 0 0 0 0 0 8.6613 1.7294 3.7536 H 0 0 0 0 0 0 9.0177 3.7029 1.7503 H 0 0 0 0 0 0 8.1040 2.2022 1.5501 H 0 0 0 0 0 0 4.8424 0.4576 0.7226 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03245388 > 17_S_22_16_19_18 > 44.9717 > 0.000130772 > 1 > 17_S_22_16_19_18 > 17_S_22_16_19_18 > ZINC03245388-832 $$$$ ZINC03247491 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 11.4217 -2.8168 1.9562 C 0 0 0 0 0 0 10.8388 -1.5112 1.3955 C 0 0 0 0 0 0 10.9641 -1.4442 -0.1324 C 0 0 0 0 0 0 9.4371 -1.3790 1.7756 N 0 0 0 0 0 0 8.9799 -0.8075 2.9001 C 0 0 0 0 0 0 9.7230 -0.3344 3.7560 O 0 0 0 0 0 0 7.4635 -0.7730 3.0981 C 0 0 0 0 0 0 6.8139 -0.8583 1.8331 O 0 0 0 0 0 0 5.4747 -0.9006 1.7790 C 0 0 0 0 0 0 4.7526 -0.8958 2.7755 O 0 0 0 0 0 0 4.9539 -0.9647 0.3848 C 0 0 0 0 0 0 5.8051 -0.8525 -0.7438 C 0 0 0 0 0 0 5.2773 -0.9124 -2.0502 C 0 0 0 0 0 0 3.8931 -1.0867 -2.2439 C 0 0 0 0 0 0 3.0454 -1.2042 -1.1268 C 0 0 0 0 0 0 3.5657 -1.1380 0.1794 C 0 0 0 0 0 0 1.2804 -1.4011 -1.3653 S 0 0 0 0 0 0 0.8788 -2.7257 -0.8758 O 0 0 0 0 0 0 0.9350 -0.9570 -2.7231 O 0 0 0 0 0 0 0.6069 -0.2570 -0.2829 N 0 0 1 0 0 0 0.7054 1.1602 -0.6325 C 0 0 0 0 0 0 12.4741 -2.9214 1.6905 H 0 0 0 0 0 0 11.3599 -2.8378 3.0452 H 0 0 0 0 0 0 10.8939 -3.6913 1.5747 H 0 0 0 0 0 0 11.4028 -0.6742 1.8142 H 0 0 0 0 0 0 10.5684 -0.5045 -0.5198 H 0 0 0 0 0 0 12.0087 -1.5066 -0.4397 H 0 0 0 0 0 0 10.4288 -2.2608 -0.6179 H 0 0 0 0 0 0 8.7350 -1.7255 1.1395 H 0 0 0 0 0 0 7.1877 0.1528 3.6066 H 0 0 0 0 0 0 7.1765 -1.6071 3.7410 H 0 0 0 0 0 0 6.8698 -0.7115 -0.6229 H 0 0 0 0 0 0 5.9329 -0.8221 -2.9048 H 0 0 0 0 0 0 3.4750 -1.1314 -3.2395 H 0 0 0 0 0 0 2.8859 -1.2253 1.0160 H 0 0 0 0 0 0 -0.3501 -0.5395 -0.0771 H 0 0 0 0 0 0 1.7479 1.4453 -0.7774 H 0 0 0 0 0 0 0.1606 1.3595 -1.5568 H 0 0 0 0 0 0 0.2828 1.7751 0.1621 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 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 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 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03247491 > -29.9653 > 5.95995e-05 > 1 > 20_R_17_21_36 > 20_R_17_21_36 > ZINC03247491-833 $$$$ ZINC03248521 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.3207 0.2002 0.0523 C 0 0 0 0 0 0 -1.1087 -0.6000 0.0579 N 0 0 0 0 0 0 0.1831 -0.0727 0.1334 C 0 0 0 0 0 0 1.3053 -0.8728 0.1097 C 0 0 0 0 0 0 1.1390 -2.3356 -0.0043 C 0 0 0 0 0 0 2.0710 -3.1448 -0.0256 O 0 0 0 0 0 0 -0.1850 -2.8112 -0.0571 N 0 0 0 0 0 0 -1.3228 -1.9951 0.0075 C 0 0 0 0 0 0 -2.4605 -2.4718 0.0235 O 0 0 0 0 0 0 -0.3647 -4.2505 -0.1352 C 0 0 0 0 0 0 2.6842 -0.2647 0.1773 C 0 0 0 0 0 0 2.9052 0.8653 0.6343 O 0 0 0 0 0 0 3.8917 -1.0483 -0.3638 C 0 0 0 0 0 0 4.9978 -0.1780 -0.5612 O 0 0 0 0 0 0 6.1525 -0.6845 -0.9901 C 0 0 0 0 0 0 6.3425 -1.8677 -1.2724 O 0 0 0 0 0 0 7.2154 0.4198 -1.1059 C 0 0 1 0 0 0 6.9165 1.1604 -1.8485 H 0 0 0 0 0 0 7.5057 1.0857 0.2581 C 0 0 0 0 0 0 9.0286 1.2754 0.3044 C 0 0 0 0 0 0 9.5120 0.2972 -0.7481 C 0 0 0 0 0 0 10.6805 -0.0459 -0.8752 O 0 0 0 0 0 0 8.5000 -0.1402 -1.4845 N 0 0 0 0 0 0 0.2556 1.3132 0.2372 N 0 0 0 0 0 0 -3.0281 -0.2274 -0.6614 H 0 0 0 0 0 0 -2.7175 0.1855 1.0683 H 0 0 0 0 0 0 -2.1004 1.2130 -0.2778 H 0 0 0 0 0 0 -0.1322 -4.6536 0.8515 H 0 0 0 0 0 0 -1.3834 -4.5043 -0.4288 H 0 0 0 0 0 0 0.3155 -4.6394 -0.8952 H 0 0 0 0 0 0 4.1664 -1.8262 0.3500 H 0 0 0 0 0 0 3.6296 -1.5263 -1.3088 H 0 0 0 0 0 0 6.9728 2.0315 0.3598 H 0 0 0 0 0 0 7.1975 0.4495 1.0904 H 0 0 0 0 0 0 9.4515 1.0496 1.2837 H 0 0 0 0 0 0 9.3220 2.2848 0.0156 H 0 0 0 0 0 0 8.5873 -0.8828 -2.1624 H 0 0 0 0 0 0 1.1575 1.7215 0.4800 H 0 0 0 0 0 0 -0.5443 1.8514 0.5352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03248521 > 17_R_23_15_19_18 > 12.1618 > 5.7274e-05 > 1 > 17_R_23_15_19_18 > 17_R_23_15_19_18 > ZINC03248521-834 $$$$ ZINC03253097 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.2919 8.7422 4.5782 C 0 0 0 0 0 0 -1.4403 7.4938 4.8600 C 0 0 0 0 0 0 -0.7807 6.9651 3.5750 C 0 0 0 0 0 0 -1.8361 6.7029 2.4737 C 0 0 0 0 0 0 -2.7200 7.9454 2.2055 C 0 0 0 0 0 0 -3.3577 8.4618 3.5065 C 0 0 0 0 0 0 -1.2618 6.0347 1.1922 C 0 0 0 0 0 0 -0.3258 6.7100 0.3377 C 0 0 0 0 0 0 0.1780 6.0564 -0.8243 C 0 0 0 0 0 0 -1.0883 4.1225 -0.3282 C 0 0 0 0 0 0 -1.6465 4.7036 0.8349 C 0 0 0 0 0 0 -2.5663 3.9082 1.6454 C 0 0 0 0 0 0 -3.2927 3.2837 2.2918 N 0 0 0 0 0 0 -1.3620 2.4616 -0.8605 S 0 0 0 0 0 0 0.0825 1.5361 -0.2511 C 0 0 0 0 0 0 0.4283 1.8769 1.1994 C 0 0 0 0 0 0 0.9173 2.9683 1.4785 O 0 0 0 0 0 0 0.1236 0.9967 2.1435 N 0 0 0 0 0 0 1.0613 6.6074 -1.6838 N 0 0 0 0 0 0 0.1426 8.0639 0.6205 C 0 0 0 0 0 0 0.5215 9.1337 0.8302 N 0 0 0 0 0 0 -2.7725 9.0773 5.4989 H 0 0 0 0 0 0 -1.6494 9.5633 4.2554 H 0 0 0 0 0 0 -2.0660 6.7179 5.3045 H 0 0 0 0 0 0 -0.6756 7.7280 5.6024 H 0 0 0 0 0 0 -0.2442 6.0430 3.8049 H 0 0 0 0 0 0 -0.0280 7.6856 3.2612 H 0 0 0 0 0 0 -2.5281 6.0190 2.9584 H 0 0 0 0 0 0 -2.1591 8.7643 1.7599 H 0 0 0 0 0 0 -3.5122 7.6957 1.4980 H 0 0 0 0 0 0 -4.0741 7.7315 3.8868 H 0 0 0 0 0 0 -3.9289 9.3701 3.3073 H 0 0 0 0 0 0 0.9437 1.7780 -0.8743 H 0 0 0 0 0 0 -0.0994 0.4672 -0.3676 H 0 0 0 0 0 0 -0.3186 0.1181 1.9159 H 0 0 0 0 0 0 0.3422 1.2180 3.1037 H 0 0 0 0 0 0 1.4392 6.1201 -2.4842 H 0 0 0 0 0 0 1.4468 7.5336 -1.5334 H 0 0 0 0 0 0 -0.2325 4.8060 -1.1077 N 0 3 0 0 0 0 0.1189 4.3047 -1.9251 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 19 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 39 2 0 0 0 11 12 1 0 0 0 12 13 3 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 3 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03253097 > 5.00752 > 8.92166e-05 > 1 > ZINC03253097-835 $$$$ ZINC03258202 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.0881 -5.9059 -4.1307 C 0 0 0 0 0 0 -3.1623 -4.9917 -5.3718 C 0 0 0 0 0 0 -4.4609 -5.2850 -6.1553 C 0 0 0 0 0 0 -5.6802 -5.0192 -5.2448 C 0 0 0 0 0 0 -5.6092 -5.9333 -4.0031 C 0 0 0 0 0 0 -4.3092 -5.6341 -3.2278 C 0 0 0 0 0 0 -4.3006 -4.1552 -2.7877 C 0 0 0 0 0 0 -4.3760 -3.2210 -4.0204 C 0 0 0 0 0 0 -3.1503 -3.5125 -4.9262 C 0 0 0 0 0 0 -5.6794 -3.5400 -4.7991 C 0 0 0 0 0 0 -4.3681 -1.8436 -3.5369 N 0 0 0 0 0 0 -4.3796 -0.6935 -4.2233 C 0 0 0 0 0 0 -4.4709 -0.6312 -5.4538 O 0 0 0 0 0 0 -4.2873 0.5847 -3.3922 C 0 0 0 0 0 0 -2.6486 0.8227 -2.6317 S 0 0 0 0 0 0 -3.0789 0.9827 -0.8501 C 0 0 1 0 0 0 -4.1615 1.0449 -0.7572 H 0 0 0 0 0 0 -2.6108 -0.2565 -0.0322 C 0 0 0 0 0 0 -3.4338 -1.5284 -0.2565 C 0 0 0 0 0 0 -4.5209 -1.4632 -0.8783 O 0 0 0 0 0 0 -2.5979 2.2932 -0.1967 C 0 0 0 0 0 0 -3.2492 3.3312 -0.4645 O 0 0 0 0 0 0 -2.1671 -5.7149 -3.5773 H 0 0 0 0 0 0 -3.0603 -6.9542 -4.4279 H 0 0 0 0 0 0 -2.2995 -5.1781 -6.0113 H 0 0 0 0 0 0 -4.4667 -6.3176 -6.5049 H 0 0 0 0 0 0 -4.5120 -4.6551 -7.0445 H 0 0 0 0 0 0 -6.5978 -5.2258 -5.7953 H 0 0 0 0 0 0 -5.6419 -6.9822 -4.2980 H 0 0 0 0 0 0 -6.4738 -5.7636 -3.3598 H 0 0 0 0 0 0 -4.2558 -6.2662 -2.3410 H 0 0 0 0 0 0 -3.3997 -3.9424 -2.2081 H 0 0 0 0 0 0 -5.1318 -3.9559 -2.1088 H 0 0 0 0 0 0 -3.1563 -2.8652 -5.8033 H 0 0 0 0 0 0 -2.2290 -3.2858 -4.3872 H 0 0 0 0 0 0 -6.5470 -3.3327 -4.1714 H 0 0 0 0 0 0 -5.7719 -2.8937 -5.6722 H 0 0 0 0 0 0 -4.3453 -1.7262 -2.5058 H 0 0 0 0 0 0 -5.0703 0.5553 -2.6358 H 0 0 0 0 0 0 -4.5003 1.4463 -4.0234 H 0 0 0 0 0 0 -2.6599 -0.0410 1.0349 H 0 0 0 0 0 0 -1.5657 -0.4680 -0.2528 H 0 0 0 0 0 0 -2.9667 -2.5994 0.1917 O 0 5 0 0 0 0 -1.5878 2.2781 0.5465 O 0 5 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 9 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 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 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 M CHG 2 43 -1 44 -1 M END > ZINC03258202 > 16_S_15_21_18_17 > 41.0979 > 0.000105551 > 1 > 16_S_15_21_18_17 > 16_S_15_21_18_17 > ZINC03258202-836 $$$$ ZINC03258513 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 4.2050 7.7724 2.0933 C 0 0 0 0 0 0 3.4828 8.9580 1.4279 C 0 0 1 0 0 0 4.2003 9.5942 0.9062 H 0 0 0 0 0 0 2.4599 8.4004 0.4262 C 0 0 0 0 0 0 1.2623 8.2296 0.6717 O 0 0 0 0 0 0 3.0671 8.0520 -0.7236 O 0 0 0 0 0 0 2.3337 7.5116 -1.8250 C 0 0 1 0 0 0 1.3860 8.0421 -1.9420 H 0 0 0 0 0 0 3.1613 7.7586 -3.0975 C 0 0 0 0 0 0 2.0270 6.0143 -1.5958 C 0 0 0 0 0 0 2.6400 5.1522 -2.2246 O 0 0 0 0 0 0 1.0752 5.7451 -0.6861 N 0 0 0 0 0 0 0.5911 4.4924 -0.2262 C 0 0 0 0 0 0 0.6629 3.3014 -0.9858 C 0 0 0 0 0 0 0.1451 2.0999 -0.4676 C 0 0 0 0 0 0 -0.4525 2.0789 0.8071 C 0 0 0 0 0 0 -0.5431 3.2618 1.5761 C 0 0 0 0 0 0 -0.0221 4.4640 1.0436 C 0 0 0 0 0 0 -1.1693 3.2446 2.9131 N 0 3 0 0 0 0 -1.6321 2.1851 3.3231 O 0 0 0 0 0 0 -1.1956 4.2912 3.5536 O 0 5 0 0 0 0 2.7994 9.7353 2.4581 N 0 0 0 0 0 0 2.3859 10.9857 2.2507 C 0 0 0 0 0 0 2.5964 11.6237 1.2316 O 0 0 0 0 0 0 1.7091 11.5011 3.2592 N 0 0 0 0 0 0 3.5096 7.1050 2.6046 H 0 0 0 0 0 0 4.7463 7.1793 1.3542 H 0 0 0 0 0 0 4.9368 8.1193 2.8233 H 0 0 0 0 0 0 4.1412 7.2842 -3.0304 H 0 0 0 0 0 0 2.6585 7.3573 -3.9780 H 0 0 0 0 0 0 3.3177 8.8247 -3.2606 H 0 0 0 0 0 0 0.7535 6.5661 -0.1830 H 0 0 0 0 0 0 1.1066 3.2885 -1.9711 H 0 0 0 0 0 0 0.2067 1.1928 -1.0517 H 0 0 0 0 0 0 -0.8447 1.1492 1.1945 H 0 0 0 0 0 0 -0.0894 5.3725 1.6254 H 0 0 0 0 0 0 2.5438 9.2516 3.3000 H 0 0 0 0 0 0 1.5127 11.0001 4.1063 H 0 0 0 0 0 0 1.3826 12.4446 3.1213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03258513 > 2_S_22_4_1_3 > 7_S_6_10_9_8 > -76.6597 > 0.000110354 > 1 > 2_S_22_4_1_3 > 7_S_6_10_9_8 > 2_S_22_4_1_3 > 7_S_6_10_9_8 > ZINC03258513-837 $$$$ ZINC03259325 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.6820 -0.0423 -4.9466 C 0 0 0 0 0 0 0.3054 0.2629 -3.6117 O 0 0 0 0 0 0 1.0922 1.1355 -2.8896 C 0 0 0 0 0 0 2.3352 1.6403 -3.3650 C 0 0 0 0 0 0 3.1387 2.4749 -2.5555 C 0 0 0 0 0 0 2.7075 2.8377 -1.2644 C 0 0 0 0 0 0 1.4530 2.4014 -0.8256 C 0 0 0 0 0 0 0.6692 1.5368 -1.5974 C 0 0 0 0 0 0 -0.8178 0.9598 -0.7613 S 0 0 0 0 0 0 -1.7717 0.3764 -1.7111 O 0 0 0 0 0 0 -1.2628 2.0022 0.1799 O 0 0 0 0 0 0 -0.2374 -0.3414 0.2096 N 0 0 2 0 0 0 0.8483 -0.1826 1.1981 C 0 0 0 0 0 0 0.3689 0.3194 2.5798 C 0 0 0 0 0 0 0.7295 1.7847 2.9418 C 0 0 0 0 0 0 0.2269 4.1755 2.5452 C 0 0 0 0 0 0 -0.8133 5.1397 1.9600 C 0 0 0 0 0 0 -2.0084 5.0354 2.7277 O 0 0 0 0 0 0 -2.5748 3.7317 2.6794 C 0 0 0 0 0 0 -1.5750 2.7181 3.2690 C 0 0 0 0 0 0 3.5616 3.6290 -0.3223 C 0 0 0 0 0 0 3.1712 3.7134 0.8668 O 0 0 0 0 0 0 0.7473 0.8577 -5.5599 H 0 0 0 0 0 0 1.6335 -0.5744 -4.9809 H 0 0 0 0 0 0 -0.0728 -0.6897 -5.3928 H 0 0 0 0 0 0 2.7201 1.3783 -4.3383 H 0 0 0 0 0 0 4.1028 2.8234 -2.9017 H 0 0 0 0 0 0 1.1231 2.6857 0.1563 H 0 0 0 0 0 0 -0.0921 -1.1481 -0.3999 H 0 0 0 0 0 0 1.2784 -1.1752 1.3410 H 0 0 0 0 0 0 1.6724 0.4094 0.8026 H 0 0 0 0 0 0 -0.6818 0.0818 2.7377 H 0 0 0 0 0 0 0.8901 -0.2961 3.3152 H 0 0 0 0 0 0 0.8690 1.8709 4.0206 H 0 0 0 0 0 0 1.6985 2.0358 2.5031 H 0 0 0 0 0 0 0.4869 4.4698 3.5631 H 0 0 0 0 0 0 1.1379 4.2583 1.9608 H 0 0 0 0 0 0 -1.0098 4.9186 0.9091 H 0 0 0 0 0 0 -0.4454 6.1652 2.0072 H 0 0 0 0 0 0 -2.8486 3.4760 1.6547 H 0 0 0 0 0 0 -3.4977 3.7281 3.2601 H 0 0 0 0 0 0 -2.0152 1.7240 3.2059 H 0 0 0 0 0 0 -1.4073 2.9280 4.3267 H 0 0 0 0 0 0 -0.2892 2.7841 2.5269 N 0 3 0 0 0 0 -0.5217 2.5667 1.5546 H 0 0 0 0 0 0 4.6139 4.1438 -0.7436 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 44 45 1 0 0 0 M CHG 2 44 1 46 -1 M END > ZINC03259325 > -33.6884 > 0.000112033 > 1 > 12_S_9_13_29 > 12_S_9_13_29 > ZINC03259325-838 $$$$ ZINC03261578 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.0796 -0.5396 -1.0388 C 0 0 0 0 0 0 2.2598 0.8080 -0.6324 O 0 0 0 0 0 0 1.1422 1.5725 -0.3619 C 0 0 0 0 0 0 -0.1550 1.0089 -0.2479 C 0 0 0 0 0 0 -1.2621 1.8130 0.0819 C 0 0 0 0 0 0 -1.1058 3.1952 0.3070 C 0 0 0 0 0 0 0.1756 3.7686 0.1767 C 0 0 0 0 0 0 1.2885 2.9705 -0.1536 C 0 0 0 0 0 0 2.8958 3.7927 -0.2488 S 0 0 0 0 0 0 3.8131 3.0543 -1.1315 O 0 0 0 0 0 0 2.6929 5.2349 -0.4467 O 0 0 0 0 0 0 3.4932 3.6242 1.3535 N 0 0 2 0 0 0 3.8570 2.2912 1.8309 C 0 0 0 0 0 0 4.8286 2.3973 3.0129 C 0 0 0 0 0 0 5.3338 1.0218 3.4769 C 0 0 0 0 0 0 6.3137 1.1493 4.5523 N 0 0 0 0 0 0 7.7217 1.3580 4.2549 C 0 0 0 0 0 0 8.3700 1.6805 5.6097 C 0 0 0 0 0 0 7.3332 1.2893 6.6701 C 0 0 0 0 0 0 6.0628 1.0892 5.8649 C 0 0 0 0 0 0 4.9676 0.8968 6.3862 O 0 0 0 0 0 0 -2.2840 4.0424 0.6939 C 0 0 0 0 0 0 -2.0906 5.2519 0.9422 O 0 0 0 0 0 0 1.6767 -1.1486 -0.2287 H 0 0 0 0 0 0 1.4252 -0.6116 -1.9087 H 0 0 0 0 0 0 3.0454 -0.9604 -1.3178 H 0 0 0 0 0 0 -0.3352 -0.0444 -0.3902 H 0 0 0 0 0 0 -2.2466 1.3763 0.1798 H 0 0 0 0 0 0 0.2983 4.8295 0.3436 H 0 0 0 0 0 0 2.8924 4.1470 1.9897 H 0 0 0 0 0 0 2.9539 1.7457 2.1085 H 0 0 0 0 0 0 4.3263 1.7376 1.0158 H 0 0 0 0 0 0 5.6770 3.0174 2.7200 H 0 0 0 0 0 0 4.3425 2.9091 3.8450 H 0 0 0 0 0 0 4.4940 0.4077 3.8081 H 0 0 0 0 0 0 5.7920 0.4902 2.6422 H 0 0 0 0 0 0 8.1379 0.4444 3.8281 H 0 0 0 0 0 0 7.8640 2.1657 3.5355 H 0 0 0 0 0 0 8.5817 2.7487 5.6775 H 0 0 0 0 0 0 9.3131 1.1496 5.7435 H 0 0 0 0 0 0 7.1985 2.0621 7.4270 H 0 0 0 0 0 0 7.5932 0.3532 7.1643 H 0 0 0 0 0 0 -3.4089 3.5010 0.7674 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 29 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 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 M CHG 1 43 -1 M END > ZINC03261578 > 8.99537 > 5.53667e-05 > 1 > 12_S_9_13_30 > 12_S_9_13_30 > ZINC03261578-839 $$$$ ZINC03263717 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.4744 1.3194 2.9320 C 0 0 0 0 0 0 -1.7009 0.9264 1.8218 C 0 0 0 0 0 0 -0.7682 1.8250 1.2685 C 0 0 0 0 0 0 -0.5854 3.1035 1.8303 C 0 0 0 0 0 0 -1.3598 3.4949 2.9405 C 0 0 0 0 0 0 -2.3076 2.6050 3.4905 C 0 0 0 0 0 0 -3.1337 3.0236 4.6921 C 0 0 0 0 0 0 -2.4387 2.6655 6.0180 C 0 0 0 0 0 0 -3.2421 3.0785 7.2522 C 0 0 0 0 0 0 -4.3559 3.5904 7.1422 O 0 0 0 0 0 0 -2.6711 2.8544 8.4426 N 0 0 0 0 0 0 -3.3283 3.2152 9.6163 N 0 0 0 0 0 0 0.2135 1.3275 -0.1463 S 0 0 0 0 0 0 0.2783 -0.1410 -0.1715 O 0 0 0 0 0 0 1.4437 2.1323 -0.1623 O 0 0 0 0 0 0 -0.7329 1.8182 -1.5085 N 0 0 0 0 0 0 -1.9368 1.0479 -1.8659 C 0 0 0 0 0 0 -3.2144 1.7645 -1.3901 C 0 0 0 0 0 0 -3.2346 3.1022 -1.8719 O 0 0 0 0 0 0 -2.1383 3.8636 -1.3818 C 0 0 0 0 0 0 -0.8090 3.2477 -1.8570 C 0 0 0 0 0 0 -3.1920 0.6302 3.3546 H 0 0 0 0 0 0 -1.8162 -0.0570 1.3896 H 0 0 0 0 0 0 0.1469 3.7742 1.4047 H 0 0 0 0 0 0 -1.2208 4.4773 3.3696 H 0 0 0 0 0 0 -3.3212 4.0978 4.6431 H 0 0 0 0 0 0 -4.1132 2.5451 4.6386 H 0 0 0 0 0 0 -2.2647 1.5901 6.0629 H 0 0 0 0 0 0 -1.4627 3.1497 6.0619 H 0 0 0 0 0 0 -1.7507 2.4438 8.5120 H 0 0 0 0 0 0 -3.9719 3.9739 9.3861 H 0 0 0 0 0 0 -3.9001 2.4329 9.9299 H 0 0 0 0 0 0 -1.9657 0.9380 -2.9503 H 0 0 0 0 0 0 -1.8829 0.0386 -1.4564 H 0 0 0 0 0 0 -3.2921 1.7604 -0.3030 H 0 0 0 0 0 0 -4.0945 1.2428 -1.7666 H 0 0 0 0 0 0 -2.1838 3.9224 -0.2944 H 0 0 0 0 0 0 -2.2272 4.8852 -1.7521 H 0 0 0 0 0 0 0.0405 3.7904 -1.4412 H 0 0 0 0 0 0 -0.7331 3.3421 -2.9406 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 13 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03263717 > -8.49701 > 9.2702e-05 > 1 > ZINC03263717-840 $$$$ ZINC03263725 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.4398 3.7532 4.4126 C 0 0 0 0 0 0 -2.6818 2.7647 3.5392 C 0 0 0 0 0 0 -1.5995 3.2421 2.7611 C 0 0 0 0 0 0 -0.8627 2.3675 1.9364 C 0 0 0 0 0 0 -1.2275 1.0121 1.8744 C 0 0 0 0 0 0 -2.2843 0.5258 2.6549 C 0 0 0 0 0 0 -3.0198 1.3828 3.5013 C 0 0 0 0 0 0 -4.1285 0.7704 4.2856 C 0 0 0 0 0 0 -5.2229 1.2951 4.4768 O 0 0 0 0 0 0 -3.7804 -0.4522 4.7408 O 0 0 0 0 0 0 -4.7689 -1.3951 5.1467 C 0 0 0 0 0 0 -5.1062 -2.2982 3.9562 C 0 0 0 0 0 0 -6.2713 -2.6532 3.7947 O 0 0 0 0 0 0 -4.0547 -2.6259 3.1732 N 0 0 0 0 0 0 -4.0402 -3.3919 2.0746 C 0 0 0 0 0 0 -4.9856 -3.9933 1.5866 O 0 0 0 0 0 0 -2.8479 -3.4591 1.4942 N 0 0 0 0 0 0 -0.3559 -0.1455 0.8225 S 0 0 0 0 0 0 -0.6390 -1.5046 1.3169 O 0 0 0 0 0 0 1.0275 0.3217 0.6602 O 0 0 0 0 0 0 -1.1403 0.0096 -0.7111 N 0 0 0 0 0 0 -2.5041 -0.5231 -0.8854 C 0 0 0 0 0 0 -3.5511 0.6037 -0.8214 C 0 0 0 0 0 0 -3.2268 1.6196 -1.7615 O 0 0 0 0 0 0 -1.9700 2.2245 -1.4870 C 0 0 0 0 0 0 -0.8432 1.1764 -1.5621 C 0 0 0 0 0 0 -3.4848 3.4058 5.4453 H 0 0 0 0 0 0 -2.9636 4.7341 4.4154 H 0 0 0 0 0 0 -4.4597 3.8801 4.0474 H 0 0 0 0 0 0 -1.3251 4.2873 2.7945 H 0 0 0 0 0 0 -0.0328 2.7268 1.3451 H 0 0 0 0 0 0 -2.5336 -0.5188 2.5741 H 0 0 0 0 0 0 -4.3656 -2.0129 5.9486 H 0 0 0 0 0 0 -5.6760 -0.9284 5.5368 H 0 0 0 0 0 0 -3.1806 -2.2393 3.4800 H 0 0 0 0 0 0 -2.0169 -2.9462 1.7699 H 0 0 0 0 0 0 -2.7995 -4.0610 0.6858 H 0 0 0 0 0 0 -2.5622 -1.0165 -1.8561 H 0 0 0 0 0 0 -2.7179 -1.2867 -0.1394 H 0 0 0 0 0 0 -3.6188 1.0287 0.1804 H 0 0 0 0 0 0 -4.5387 0.2070 -1.0587 H 0 0 0 0 0 0 -1.9998 2.7106 -0.5126 H 0 0 0 0 0 0 -1.7931 3.0119 -2.2200 H 0 0 0 0 0 0 0.1158 1.6184 -1.2897 H 0 0 0 0 0 0 -0.7399 0.8325 -2.5917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03263725 > -59.3035 > 0.000121013 > 1 > ZINC03263725-841 $$$$ ZINC03268557 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.2421 0.6523 0.2305 C 0 0 0 0 0 0 -0.8733 1.4818 1.3704 C 0 0 2 0 0 0 0.1095 1.5096 2.5774 C 0 0 0 0 0 0 -0.6797 1.5029 3.8865 C 0 0 0 0 0 0 -2.0017 0.3220 3.5678 S 0 0 0 0 0 0 -1.4194 -1.0269 3.5766 O 0 0 0 0 0 0 -3.1834 0.6584 4.3713 O 0 0 0 0 0 0 -2.2151 0.8527 1.8464 C 0 0 0 0 0 0 -1.0487 2.8716 0.9342 N 0 0 0 0 0 0 -1.7998 3.3559 -0.0633 C 0 0 0 0 0 0 -2.5495 2.6533 -0.7407 O 0 0 0 0 0 0 -1.6269 4.6688 -0.1958 N 0 0 0 0 0 0 -2.0984 5.5832 -1.1464 C 0 0 0 0 0 0 -3.0292 5.3258 -2.1739 C 0 0 0 0 0 0 -3.4030 6.3691 -3.0534 C 0 0 0 0 0 0 -2.8335 7.6553 -2.8826 C 0 0 0 0 0 0 -1.9053 7.9023 -1.8521 C 0 0 0 0 0 0 -1.5399 6.8622 -0.9846 C 0 0 0 0 0 0 -4.3745 6.1216 -4.1358 N 0 3 0 0 0 0 -4.8503 4.9958 -4.2553 O 0 0 0 0 0 0 -4.6706 7.0544 -4.8791 O 0 5 0 0 0 0 -0.0450 -0.3729 0.5463 H 0 0 0 0 0 0 0.7031 1.0844 -0.1002 H 0 0 0 0 0 0 -0.8968 0.5968 -0.6402 H 0 0 0 0 0 0 0.7185 0.6037 2.5677 H 0 0 0 0 0 0 0.8142 2.3412 2.5325 H 0 0 0 0 0 0 -0.1090 1.1810 4.7544 H 0 0 0 0 0 0 -1.1454 2.4676 4.0833 H 0 0 0 0 0 0 -3.0395 1.5648 1.8310 H 0 0 0 0 0 0 -2.5250 -0.0089 1.2581 H 0 0 0 0 0 0 -0.4893 3.5712 1.3968 H 0 0 0 0 0 0 -0.9909 5.2000 0.3949 H 0 0 0 0 0 0 -3.4579 4.3427 -2.2929 H 0 0 0 0 0 0 -3.1070 8.4630 -3.5436 H 0 0 0 0 0 0 -1.4711 8.8820 -1.7213 H 0 0 0 0 0 0 -0.6368 7.0769 0.0244 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 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 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 36 -1 M END > ZINC03268557 > 2_S_9_8_3_1 > -96.1657 > 9.36319e-05 > 1 > 2_S_9_8_3_1 > 2_S_9_8_3_1 > ZINC03268557-842 $$$$ ZINC03269047 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.9149 0.0407 0.2178 C 0 0 0 0 0 0 -2.2230 1.4842 -0.1554 C 0 0 0 0 0 0 -3.3110 1.7569 -0.6556 O 0 0 0 0 0 0 -1.2406 2.3715 0.0736 N 0 0 0 0 0 0 -1.2462 3.7752 -0.1405 C 0 0 0 0 0 0 0.0016 4.4093 -0.3315 C 0 0 0 0 0 0 0.0720 5.8053 -0.5079 C 0 0 0 0 0 0 -1.1068 6.5736 -0.4731 C 0 0 0 0 0 0 -2.3558 5.9560 -0.2781 C 0 0 0 0 0 0 -2.4270 4.5582 -0.1112 C 0 0 0 0 0 0 -1.0160 8.3547 -0.6527 S 0 0 0 0 0 0 0.2635 8.6970 -1.2914 O 0 0 0 0 0 0 -2.2876 8.8514 -1.1970 O 0 0 0 0 0 0 -0.9285 8.8815 0.9731 N 0 0 1 0 0 0 0.3194 8.6795 1.7099 C 0 0 0 0 0 0 0.1117 8.9255 3.2076 C 0 0 0 0 0 0 1.3996 8.6695 4.0102 C 0 0 0 0 0 0 1.1904 8.8064 5.5169 C 0 0 0 0 0 0 0.1544 9.3776 5.9207 O 0 0 0 0 0 0 -2.7839 -0.5916 0.0332 H 0 0 0 0 0 0 -1.0847 -0.3399 -0.3768 H 0 0 0 0 0 0 -1.6590 -0.0354 1.2746 H 0 0 0 0 0 0 -0.3730 1.9862 0.4097 H 0 0 0 0 0 0 0.9161 3.8347 -0.3444 H 0 0 0 0 0 0 1.0231 6.2969 -0.6520 H 0 0 0 0 0 0 -3.2491 6.5625 -0.2440 H 0 0 0 0 0 0 -3.3942 4.1077 0.0575 H 0 0 0 0 0 0 -1.2703 9.8371 1.0504 H 0 0 0 0 0 0 0.6744 7.6612 1.5540 H 0 0 0 0 0 0 1.0838 9.3488 1.3120 H 0 0 0 0 0 0 -0.2234 9.9491 3.3815 H 0 0 0 0 0 0 -0.6794 8.2759 3.5863 H 0 0 0 0 0 0 1.7733 7.6644 3.8179 H 0 0 0 0 0 0 2.1819 9.3672 3.7150 H 0 0 0 0 0 0 2.0909 8.3319 6.2397 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03269047 > -40.6965 > 0.00016434 > 1 > 14_R_11_15_28 > 14_R_11_15_28 > ZINC03269047-843 $$$$ ZINC03273519 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.8352 5.5435 1.9534 C 0 0 0 0 0 0 -5.5982 4.5476 1.1927 N 0 0 0 0 0 0 -6.2042 3.4793 1.9956 C 0 0 0 0 0 0 -5.0721 4.1669 -0.4105 S 0 0 0 0 0 0 -4.6855 5.4311 -1.0535 O 0 0 0 0 0 0 -6.0926 3.2943 -1.0086 O 0 0 0 0 0 0 -3.5908 3.1982 -0.1252 C 0 0 0 0 0 0 -3.6897 1.8058 0.0525 C 0 0 0 0 0 0 -2.5243 1.0470 0.2837 C 0 0 0 0 0 0 -1.2550 1.6716 0.3311 C 0 0 0 0 0 0 -1.1718 3.0752 0.1476 C 0 0 0 0 0 0 -2.3368 3.8359 -0.0809 C 0 0 0 0 0 0 -0.0432 0.8351 0.5749 C 0 0 0 0 0 0 -0.0899 -0.3631 0.8524 O 0 0 0 0 0 0 1.1015 1.5241 0.4487 O 0 0 0 0 0 0 2.3427 0.8658 0.6842 C 0 0 0 0 0 0 3.4938 1.8296 0.3900 C 0 0 0 0 0 0 4.6074 1.6440 0.8628 O 0 0 0 0 0 0 3.2546 2.8708 -0.4014 N 0 0 0 0 0 0 -5.4006 5.8857 2.8204 H 0 0 0 0 0 0 -3.8883 5.1226 2.2920 H 0 0 0 0 0 0 -4.6234 6.4136 1.3303 H 0 0 0 0 0 0 -5.4411 2.7852 2.3480 H 0 0 0 0 0 0 -6.7308 3.8923 2.8563 H 0 0 0 0 0 0 -6.9285 2.9225 1.3993 H 0 0 0 0 0 0 -4.6592 1.3302 0.0075 H 0 0 0 0 0 0 -2.6086 -0.0230 0.4191 H 0 0 0 0 0 0 -0.2201 3.5849 0.1842 H 0 0 0 0 0 0 -2.2794 4.9056 -0.2241 H 0 0 0 0 0 0 2.4072 0.5326 1.7217 H 0 0 0 0 0 0 2.4492 -0.0112 0.0429 H 0 0 0 0 0 0 2.3264 3.0018 -0.7704 H 0 0 0 0 0 0 4.0102 3.5055 -0.6028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03273519 > -35.105 > 9.75254e-05 > 1 > ZINC03273519-844 $$$$ ZINC03275515 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.4260 1.7244 -3.9615 C 0 0 0 0 0 0 2.8516 2.8288 -3.0714 C 0 0 1 0 0 0 1.9970 2.4203 -2.5316 H 0 0 0 0 0 0 3.8952 3.3777 -2.0779 C 0 0 0 0 0 0 3.3603 4.5329 -1.3405 N 0 0 0 0 0 0 2.7457 5.5587 -2.1995 C 0 0 0 0 0 0 1.7600 4.9255 -3.2045 C 0 0 2 0 0 0 0.8998 4.5111 -2.6804 H 0 0 0 0 0 0 2.4053 3.8792 -3.9202 O 0 0 0 0 0 0 1.2443 5.9415 -4.2259 C 0 0 0 0 0 0 2.7788 4.3127 0.2730 S 0 0 0 0 0 0 2.5135 5.6492 0.8243 O 0 0 0 0 0 0 3.7095 3.3957 0.9470 O 0 0 0 0 0 0 1.2111 3.4696 0.0620 C 0 0 0 0 0 0 1.1585 2.0643 0.1255 C 0 0 0 0 0 0 -0.0739 1.4062 -0.0511 C 0 0 0 0 0 0 -1.2461 2.1544 -0.2858 C 0 0 0 0 0 0 -1.1999 3.5701 -0.3384 C 0 0 0 0 0 0 0.0409 4.2213 -0.1533 C 0 0 0 0 0 0 -2.4134 4.3941 -0.5952 C 0 0 0 0 0 0 -2.3759 5.6058 -0.8072 O 0 0 0 0 0 0 -3.5474 3.6782 -0.5647 O 0 0 0 0 0 0 -4.7890 4.3260 -0.8264 C 0 0 0 0 0 0 -5.9334 3.3265 -0.6469 C 0 0 0 0 0 0 -7.0317 3.5297 -1.1470 O 0 0 0 0 0 0 -5.7056 2.2337 0.0754 N 0 0 0 0 0 0 4.2653 2.0916 -4.5525 H 0 0 0 0 0 0 3.7757 0.8803 -3.3670 H 0 0 0 0 0 0 2.6703 1.3540 -4.6544 H 0 0 0 0 0 0 4.7860 3.6997 -2.6182 H 0 0 0 0 0 0 4.2203 2.6008 -1.3849 H 0 0 0 0 0 0 2.2495 6.3170 -1.5926 H 0 0 0 0 0 0 3.5424 6.0717 -2.7393 H 0 0 0 0 0 0 2.0624 6.3647 -4.8091 H 0 0 0 0 0 0 0.5493 5.4718 -4.9221 H 0 0 0 0 0 0 0.7198 6.7616 -3.7351 H 0 0 0 0 0 0 2.0639 1.5026 0.3060 H 0 0 0 0 0 0 -0.1189 0.3270 -0.0096 H 0 0 0 0 0 0 -2.1773 1.6258 -0.4319 H 0 0 0 0 0 0 0.1104 5.3002 -0.1842 H 0 0 0 0 0 0 -4.9460 5.1628 -0.1430 H 0 0 0 0 0 0 -4.8085 4.7170 -1.8454 H 0 0 0 0 0 0 -4.7894 2.0904 0.4689 H 0 0 0 0 0 0 -6.4571 1.5751 0.2010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 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 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03275515 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > -49.2969 > 8.12229e-05 > 1 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > ZINC03275515-845 $$$$ ZINC03276895 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 0.9682 2.9898 2.0664 C 0 0 0 0 0 0 0.1189 0.8192 2.8314 C 0 0 0 0 0 0 -0.3751 1.6452 0.4961 C 0 0 0 0 0 0 -1.1198 0.3277 0.1325 C 0 0 0 0 0 0 -0.3397 -0.6485 -0.6445 N 0 0 1 0 0 0 0.0622 -0.4182 -2.3164 S 0 0 0 0 0 0 0.3953 -1.7504 -2.8356 O 0 0 0 0 0 0 -1.0368 0.3782 -2.8812 O 0 0 0 0 0 0 1.5687 0.5661 -2.2548 C 0 0 0 0 0 0 2.2950 0.4848 -1.0608 C 0 0 0 0 0 0 3.2370 1.4677 -0.7318 C 0 0 0 0 0 0 3.6172 2.4084 -1.7088 C 0 0 0 0 0 0 2.9929 2.4024 -2.9758 C 0 0 0 0 0 0 1.9229 1.5069 -3.2534 C 0 0 0 0 0 0 1.2043 1.5247 -4.4303 O 0 0 0 0 0 0 1.6091 2.4151 -5.4594 C 0 0 0 0 0 0 3.6625 1.5826 0.6966 C 0 0 0 0 0 0 3.0461 0.8562 1.5149 O 0 0 0 0 0 0 0.1353 3.5638 2.4728 H 0 0 0 0 0 0 1.7587 2.9485 2.8187 H 0 0 0 0 0 0 1.3808 3.5325 1.2142 H 0 0 0 0 0 0 0.0696 -0.2405 2.5808 H 0 0 0 0 0 0 0.8443 0.9055 3.6426 H 0 0 0 0 0 0 -0.8528 1.1454 3.2033 H 0 0 0 0 0 0 0.1328 2.0600 -0.3746 H 0 0 0 0 0 0 -1.1516 2.3741 0.7349 H 0 0 0 0 0 0 -1.9824 0.5951 -0.4814 H 0 0 0 0 0 0 -1.5525 -0.1643 1.0023 H 0 0 0 0 0 0 0.3126 -1.2603 -0.1548 H 0 0 0 0 0 0 2.0432 -0.2585 -0.3238 H 0 0 0 0 0 0 4.3591 3.1564 -1.4615 H 0 0 0 0 0 0 3.3117 3.1440 -3.6919 H 0 0 0 0 0 0 1.5123 3.4558 -5.1474 H 0 0 0 0 0 0 2.6364 2.2239 -5.7727 H 0 0 0 0 0 0 0.9681 2.2721 -6.3293 H 0 0 0 0 0 0 0.5578 1.6207 1.6670 N 0 3 0 0 0 0 1.4711 1.2007 1.4102 H 0 0 0 0 0 0 4.3681 2.5419 1.0487 O 0 5 0 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 36 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 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 30 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 36 37 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03276895 > -69.687 > 9.93392e-05 > 1 > 5_S_6_4_29 > 5_S_6_4_29 > ZINC03276895-846 $$$$ ZINC03276897 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4320 2.1785 -0.9068 C 0 0 0 0 0 0 0.2197 1.3441 0.2010 C 0 0 0 0 0 0 -0.4295 1.5471 1.4849 N 0 0 0 0 0 0 -0.0852 0.9541 2.6686 C 0 0 0 0 0 0 0.8652 0.0391 2.6698 N 0 0 0 0 0 0 1.1497 -0.5194 3.8540 C 0 0 0 0 0 0 2.0225 -1.4935 4.1301 N 0 0 0 0 0 0 1.9072 -1.7697 5.4832 N 0 0 0 0 0 0 0.9704 -0.9705 6.0070 C 0 0 0 0 0 0 0.4766 -0.1581 5.0181 N 0 0 0 0 0 0 -0.4602 0.8267 4.9248 C 0 0 0 0 0 0 -0.7781 1.3498 3.7741 N 0 0 0 0 0 0 -1.1101 1.2859 6.0143 N 0 0 0 0 0 0 -2.0656 2.3792 6.0416 C 0 0 0 0 0 0 -2.6246 2.5892 7.4513 C 0 0 0 0 0 0 0.4170 -1.0758 7.6794 S 0 0 0 0 0 0 1.8255 -0.2083 8.4413 C 0 0 0 0 0 0 2.0281 1.2603 8.0833 C 0 0 0 0 0 0 1.1337 1.8091 7.4016 O 0 0 0 0 0 0 0.0700 2.0084 -1.8596 H 0 0 0 0 0 0 -1.4824 1.9157 -1.0359 H 0 0 0 0 0 0 -0.3715 3.2452 -0.6886 H 0 0 0 0 0 0 0.1779 0.2830 -0.0499 H 0 0 0 0 0 0 1.2759 1.6009 0.2980 H 0 0 0 0 0 0 -1.1300 2.2653 1.5735 H 0 0 0 0 0 0 -0.3924 1.3668 6.7650 H 0 0 0 0 0 0 -1.5656 3.2866 5.6995 H 0 0 0 0 0 0 -2.8743 2.1706 5.3406 H 0 0 0 0 0 0 -3.3344 3.4157 7.4704 H 0 0 0 0 0 0 -3.1364 1.6959 7.8097 H 0 0 0 0 0 0 -1.8234 2.8209 8.1553 H 0 0 0 0 0 0 1.7165 -0.2661 9.5229 H 0 0 0 0 0 0 2.7410 -0.7436 8.1910 H 0 0 0 0 0 0 3.0712 1.8110 8.4876 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03276897 > -109.777 > 8.75338e-05 > 1 > ZINC03276897-847 $$$$ ZINC03278644 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.9811 -10.1747 -3.4112 C 0 0 0 0 0 0 -4.5232 -9.9743 -1.9883 C 0 0 0 0 0 0 -4.4832 -8.4920 -1.5822 C 0 0 0 0 0 0 -3.0640 -7.9021 -1.7057 C 0 0 0 0 0 0 -2.5231 -8.1154 -3.1380 C 0 0 0 0 0 0 -2.5644 -9.5971 -3.5475 C 0 0 0 0 0 0 -3.0503 -6.4196 -1.2857 C 0 0 0 0 0 0 -1.7023 -5.8680 -1.3157 N 0 0 0 0 0 0 -1.4130 -4.5933 -1.0290 C 0 0 0 0 0 0 -2.2787 -3.7784 -0.7082 O 0 0 0 0 0 0 0.0605 -4.1866 -1.1190 C 0 0 0 0 0 0 0.1859 -2.8057 -0.8165 O 0 0 0 0 0 0 1.3900 -2.2201 -0.8350 C 0 0 0 0 0 0 2.4370 -2.8084 -1.1062 O 0 0 0 0 0 0 1.2995 -0.7819 -0.4889 C 0 0 0 0 0 0 2.3992 -0.0075 -0.4513 C 0 0 0 0 0 0 2.3195 1.4694 -0.0974 C 0 0 0 0 0 0 0.9069 1.9904 0.2075 C 0 0 0 0 0 0 0.7291 3.1663 0.5045 O 0 0 0 0 0 0 -0.1148 1.1201 0.1375 N 0 0 0 0 0 0 0.0515 -0.2409 -0.2012 N 0 0 0 0 0 0 -3.9772 -11.2361 -3.6627 H 0 0 0 0 0 0 -4.6456 -9.6912 -4.1288 H 0 0 0 0 0 0 -3.9344 -10.5643 -1.2844 H 0 0 0 0 0 0 -5.5452 -10.3499 -1.9240 H 0 0 0 0 0 0 -4.8438 -8.3872 -0.5580 H 0 0 0 0 0 0 -5.1745 -7.9261 -2.2088 H 0 0 0 0 0 0 -2.4208 -8.4510 -1.0155 H 0 0 0 0 0 0 -3.1128 -7.5278 -3.8434 H 0 0 0 0 0 0 -1.4984 -7.7539 -3.2231 H 0 0 0 0 0 0 -1.8747 -10.1696 -2.9257 H 0 0 0 0 0 0 -2.2163 -9.7089 -4.5752 H 0 0 0 0 0 0 -3.4528 -6.3108 -0.2766 H 0 0 0 0 0 0 -3.6957 -5.8336 -1.9434 H 0 0 0 0 0 0 -0.9495 -6.4873 -1.5719 H 0 0 0 0 0 0 0.4296 -4.3905 -2.1258 H 0 0 0 0 0 0 0.6424 -4.7845 -0.4153 H 0 0 0 0 0 0 3.3767 -0.4129 -0.6723 H 0 0 0 0 0 0 2.9501 1.6569 0.7714 H 0 0 0 0 0 0 2.7298 2.0510 -0.9226 H 0 0 0 0 0 0 -1.0583 1.4243 0.3310 H 0 0 0 0 0 0 -0.7579 -0.8526 -0.2367 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03278644 > -4.12413 > 0.00015536 > 1 > ZINC03278644-848 $$$$ ZINC03281059 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -6.5038 13.6567 -4.1921 C 0 0 0 0 0 0 -5.0563 13.3235 -3.8214 C 0 0 0 0 0 0 -4.9627 11.9464 -3.4988 O 0 0 0 0 0 0 -3.7763 11.4388 -3.1433 C 0 0 0 0 0 0 -2.7220 12.0701 -3.0658 O 0 0 0 0 0 0 -3.8575 9.9448 -2.8309 C 0 0 0 0 0 0 -2.5068 9.3340 -2.4189 C 0 0 0 0 0 0 -2.6186 7.8358 -2.1118 C 0 0 0 0 0 0 -1.3246 7.2913 -1.7261 N 0 0 0 0 0 0 -1.1263 6.0075 -1.4026 C 0 0 0 0 0 0 -2.0386 5.1802 -1.4077 O 0 0 0 0 0 0 0.3016 5.6067 -1.0210 C 0 0 0 0 0 0 0.3332 4.2224 -0.7096 O 0 0 0 0 0 0 1.4834 3.6412 -0.3453 C 0 0 0 0 0 0 2.5571 4.2366 -0.2559 O 0 0 0 0 0 0 1.2972 2.1977 -0.0656 C 0 0 0 0 0 0 2.3315 1.4267 0.3167 C 0 0 0 0 0 0 2.1533 -0.0556 0.6066 C 0 0 0 0 0 0 0.7225 -0.5861 0.4296 C 0 0 0 0 0 0 0.4676 -1.7669 0.6374 O 0 0 0 0 0 0 -0.2283 0.2816 0.0432 N 0 0 0 0 0 0 0.0278 1.6481 -0.2052 N 0 0 0 0 0 0 -6.6056 14.7120 -4.4455 H 0 0 0 0 0 0 -6.8324 13.0729 -5.0521 H 0 0 0 0 0 0 -7.1793 13.4450 -3.3631 H 0 0 0 0 0 0 -4.7373 13.9262 -2.9697 H 0 0 0 0 0 0 -4.3912 13.5550 -4.6548 H 0 0 0 0 0 0 -4.2448 9.4339 -3.7124 H 0 0 0 0 0 0 -4.5892 9.8033 -2.0355 H 0 0 0 0 0 0 -2.1250 9.8614 -1.5429 H 0 0 0 0 0 0 -1.7808 9.4923 -3.2184 H 0 0 0 0 0 0 -2.9907 7.2966 -2.9854 H 0 0 0 0 0 0 -3.3356 7.6666 -1.3059 H 0 0 0 0 0 0 -0.5355 7.9190 -1.7023 H 0 0 0 0 0 0 0.6241 6.1974 -0.1616 H 0 0 0 0 0 0 0.9718 5.8244 -1.8546 H 0 0 0 0 0 0 3.3245 1.8388 0.4299 H 0 0 0 0 0 0 2.4693 -0.2536 1.6306 H 0 0 0 0 0 0 2.8140 -0.6234 -0.0480 H 0 0 0 0 0 0 -1.1809 -0.0288 -0.0840 H 0 0 0 0 0 0 -0.7308 2.2571 -0.4952 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 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03281059 > -22.1713 > 0.000113488 > 1 > ZINC03281059-849 $$$$ ZINC03281328 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -4.7977 5.0082 3.1493 C 0 0 0 0 0 0 -5.4550 4.6186 1.8966 N 0 0 0 0 0 0 -6.1860 3.3470 1.9353 C 0 0 0 0 0 0 -4.7483 5.1204 0.4006 S 0 0 0 0 0 0 -4.2638 6.4957 0.5832 O 0 0 0 0 0 0 -5.6991 4.7845 -0.6685 O 0 0 0 0 0 0 -3.3250 4.0421 0.2422 C 0 0 0 0 0 0 -3.4420 2.8271 -0.4576 C 0 0 0 0 0 0 -2.3152 1.9941 -0.6071 C 0 0 0 0 0 0 -1.0646 2.3739 -0.0685 C 0 0 0 0 0 0 -0.9650 3.5917 0.6527 C 0 0 0 0 0 0 -2.0919 4.4250 0.8007 C 0 0 0 0 0 0 0.0253 1.4813 -0.2736 N 0 0 0 0 0 0 1.3439 1.7287 -0.1817 C 0 0 0 0 0 0 1.8473 2.8012 0.1454 O 0 0 0 0 0 0 2.3040 0.5908 -0.5148 C 0 0 0 0 0 0 4.6918 0.3020 0.1441 C 0 0 0 0 0 0 6.0410 1.0314 0.2429 C 0 0 0 0 0 0 6.5596 1.4908 -1.1368 C 0 0 0 0 0 0 5.4608 2.3018 -1.8557 C 0 0 0 0 0 0 4.1277 1.5402 -1.9153 C 0 0 0 0 0 0 7.8081 2.3602 -0.9565 C 0 0 0 0 0 0 7.7432 3.3829 -0.2907 O 0 0 0 0 0 0 8.9416 1.9819 -1.5300 N 0 0 0 0 0 0 -4.5032 6.0581 3.1107 H 0 0 0 0 0 0 -5.4738 4.8863 3.9960 H 0 0 0 0 0 0 -3.9061 4.4047 3.3185 H 0 0 0 0 0 0 -6.8452 3.2640 1.0699 H 0 0 0 0 0 0 -5.4928 2.5061 1.9244 H 0 0 0 0 0 0 -6.8063 3.2834 2.8298 H 0 0 0 0 0 0 -4.3959 2.5514 -0.8851 H 0 0 0 0 0 0 -2.4276 1.0706 -1.1566 H 0 0 0 0 0 0 -0.0400 3.9193 1.1023 H 0 0 0 0 0 0 -2.0190 5.3634 1.3322 H 0 0 0 0 0 0 -0.2460 0.5624 -0.5906 H 0 0 0 0 0 0 2.2037 -0.1616 0.2691 H 0 0 0 0 0 0 2.0345 0.1147 -1.4591 H 0 0 0 0 0 0 4.3445 0.0635 1.1511 H 0 0 0 0 0 0 4.8130 -0.6464 -0.3826 H 0 0 0 0 0 0 6.7785 0.3797 0.7156 H 0 0 0 0 0 0 5.9366 1.8900 0.9108 H 0 0 0 0 0 0 6.8118 0.6146 -1.7367 H 0 0 0 0 0 0 5.7878 2.5518 -2.8669 H 0 0 0 0 0 0 5.3066 3.2589 -1.3513 H 0 0 0 0 0 0 4.2281 0.6571 -2.5489 H 0 0 0 0 0 0 3.3726 2.1781 -2.3791 H 0 0 0 0 0 0 9.0206 1.1448 -2.0841 H 0 0 0 0 0 0 9.7457 2.5786 -1.3918 H 0 0 0 0 0 0 3.6840 1.1393 -0.5547 N 0 3 0 0 0 0 3.5732 2.0071 -0.0302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 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 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03281328 > -27.477 > 6.30733e-05 > 1 > ZINC03281328-850 $$$$ ZINC03281617 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.6978 1.1929 -0.2700 C 0 0 0 0 0 0 -1.8061 1.7413 0.6445 C 0 0 0 0 0 0 -1.5681 3.1397 1.0230 N 0 0 0 0 0 0 -1.2571 4.0404 -0.0912 C 0 0 0 0 0 0 -0.1567 3.4701 -1.0081 C 0 0 0 0 0 0 -0.4855 2.1000 -1.3999 N 0 0 0 0 0 0 -0.7823 1.7714 -2.6708 C 0 0 0 0 0 0 -1.2746 0.6968 -3.0045 O 0 0 0 0 0 0 -1.7482 3.5798 2.2826 C 0 0 0 0 0 0 -0.9993 3.1624 3.4158 C 0 0 0 0 0 0 -1.3213 3.7079 4.6900 C 0 0 0 0 0 0 -2.3885 4.6479 4.7861 C 0 0 0 0 0 0 -3.1014 5.0233 3.6137 C 0 0 0 0 0 0 -4.1334 5.8930 3.5993 N 0 0 0 0 0 0 -2.7499 5.2179 6.0795 C 0 0 0 0 0 0 -3.0369 5.6730 7.0983 N 0 0 0 0 0 0 -0.5611 3.2632 5.9473 C 0 0 0 0 0 0 -1.2669 2.1576 6.6072 C 0 0 0 0 0 0 -1.8364 1.2933 7.1128 N 0 0 0 0 0 0 0.1000 2.2088 3.2857 C 0 0 0 0 0 0 0.9718 1.4575 3.1963 N 0 0 0 0 0 0 -0.9505 0.1807 -0.5933 H 0 0 0 0 0 0 0.2389 1.1005 0.2811 H 0 0 0 0 0 0 -2.7627 1.6817 0.1221 H 0 0 0 0 0 0 -1.9046 1.1041 1.5246 H 0 0 0 0 0 0 -0.9458 5.0169 0.2838 H 0 0 0 0 0 0 -2.1660 4.2034 -0.6729 H 0 0 0 0 0 0 0.8000 3.4568 -0.4836 H 0 0 0 0 0 0 -0.0174 4.1206 -1.8742 H 0 0 0 0 0 0 -0.5103 2.5732 -3.3749 H 0 0 0 0 0 0 -4.6609 6.1180 2.7664 H 0 0 0 0 0 0 -4.4896 6.3224 4.4470 H 0 0 0 0 0 0 0.4561 2.9342 5.7364 H 0 0 0 0 0 0 -0.4547 4.0735 6.6685 H 0 0 0 0 0 0 -2.7399 4.4799 2.4317 N 0 3 0 0 0 0 -3.2418 4.7145 1.5738 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 3 0 0 0 20 21 3 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03281617 > 37.94 > 9.01861e-05 > 1 > ZINC03281617-851 $$$$ ZINC03284776 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.6426 -4.9875 -1.0869 C 0 0 0 0 0 0 2.7884 -4.3026 -1.8674 C 0 0 1 0 0 0 2.5034 -4.2616 -2.9202 H 0 0 0 0 0 0 2.9968 -2.8380 -1.4557 C 0 0 0 0 0 0 4.1432 -2.4918 -1.1784 O 0 0 0 0 0 0 1.9196 -2.0319 -1.4562 N 0 0 0 0 0 0 1.8121 -0.6522 -1.1214 C 0 0 0 0 0 0 0.5299 -0.0739 -1.2299 C 0 0 0 0 0 0 0.3254 1.2836 -0.9190 C 0 0 0 0 0 0 1.3981 2.0962 -0.4920 C 0 0 0 0 0 0 2.6841 1.5185 -0.3816 C 0 0 0 0 0 0 2.8909 0.1596 -0.6921 C 0 0 0 0 0 0 1.1400 3.5311 -0.1719 C 0 0 0 0 0 0 0.0286 4.0493 -0.2555 O 0 0 0 0 0 0 2.3189 4.3860 0.2793 C 0 0 0 0 0 0 4.4285 -5.5823 -0.4241 C 0 0 0 0 0 0 5.9025 -6.0093 -0.3638 C 0 0 0 0 0 0 6.2573 -7.0103 -1.4828 C 0 0 0 0 0 0 5.8386 -6.4258 -2.8485 C 0 0 0 0 0 0 4.3703 -5.9715 -2.8635 C 0 0 0 0 0 0 7.7650 -7.2817 -1.4750 C 0 0 0 0 0 0 8.5488 -6.3654 -1.6747 O 0 0 0 0 0 0 8.1920 -8.5164 -1.2512 N 0 0 0 0 0 0 1.5524 -6.0415 -1.3518 H 0 0 0 0 0 0 1.7786 -4.9214 -0.0061 H 0 0 0 0 0 0 0.6795 -4.5272 -1.3118 H 0 0 0 0 0 0 1.0440 -2.4552 -1.7232 H 0 0 0 0 0 0 -0.3195 -0.6580 -1.5533 H 0 0 0 0 0 0 -0.6670 1.7054 -1.0102 H 0 0 0 0 0 0 3.5317 2.1050 -0.0582 H 0 0 0 0 0 0 3.8945 -0.2218 -0.5872 H 0 0 0 0 0 0 3.0857 4.4163 -0.4941 H 0 0 0 0 0 0 1.9877 5.4063 0.4727 H 0 0 0 0 0 0 2.7501 3.9867 1.1966 H 0 0 0 0 0 0 4.2429 -4.8425 0.3571 H 0 0 0 0 0 0 3.7903 -6.4409 -0.2084 H 0 0 0 0 0 0 6.1180 -6.4524 0.6105 H 0 0 0 0 0 0 6.5390 -5.1235 -0.4321 H 0 0 0 0 0 0 5.7201 -7.9448 -1.3124 H 0 0 0 0 0 0 6.0027 -7.1677 -3.6325 H 0 0 0 0 0 0 6.4790 -5.5790 -3.1067 H 0 0 0 0 0 0 3.7064 -6.8334 -2.7742 H 0 0 0 0 0 0 4.1592 -5.5089 -3.8293 H 0 0 0 0 0 0 7.5660 -9.2869 -1.0830 H 0 0 0 0 0 0 9.1921 -8.6623 -1.2519 H 0 0 0 0 0 0 4.0990 -5.0131 -1.7607 N 0 3 0 0 0 0 4.7458 -4.2330 -1.8665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 46 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03284776 > 2_S_46_4_1_3 > -2.41935 > 0.000147291 > 1 > 2_S_46_4_1_3 > 2_S_46_4_1_3 > ZINC03284776-852 $$$$ ZINC03284917 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -2.7327 -7.2228 -2.3616 C 0 0 0 0 0 0 -1.3396 -6.5844 -2.3302 C 0 0 0 0 0 0 -1.3982 -5.0509 -2.3127 C 0 0 0 0 0 0 0.0014 -4.4117 -2.2707 C 0 0 0 0 0 0 -0.0678 -2.9408 -2.2856 N 0 0 0 0 0 0 -0.0678 -2.2910 -1.0427 C 0 0 0 0 0 0 1.0957 -2.0719 -0.3608 C 0 0 0 0 0 0 1.1053 -1.4230 0.8766 N 0 0 0 0 0 0 -0.1133 -1.0010 1.4634 C 0 0 0 0 0 0 -0.1893 -0.4575 2.5643 O 0 0 0 0 0 0 -1.2753 -1.2302 0.7492 N 0 0 0 0 0 0 -2.1406 -0.9202 1.1569 H 0 0 0 0 0 0 -1.3562 -1.8533 -0.4874 C 0 0 0 0 0 0 -2.4669 -2.0184 -0.9905 O 0 0 0 0 0 0 2.3091 -1.1613 1.6383 C 0 0 0 0 0 0 2.6829 -2.3262 2.5702 C 0 0 0 0 0 0 3.9752 -2.0588 3.3487 C 0 0 0 0 0 0 2.3123 -2.4994 -0.8851 N 0 0 0 0 0 0 -0.0506 -2.1841 -3.4110 C 0 0 0 0 0 0 -0.0649 -0.9516 -3.3583 O 0 0 0 0 0 0 0.0555 -2.8838 -4.7690 C 0 0 0 0 0 0 -0.0085 -1.9333 -5.9817 C 0 0 0 0 0 0 0.1755 -2.6879 -7.2958 C 0 0 0 0 0 0 0.4126 -3.9158 -7.2441 O 0 0 0 0 0 0 -3.3185 -6.9382 -1.4872 H 0 0 0 0 0 0 -3.2849 -6.9132 -3.2499 H 0 0 0 0 0 0 -2.6626 -8.3105 -2.3780 H 0 0 0 0 0 0 -0.7740 -6.9159 -3.2027 H 0 0 0 0 0 0 -0.7969 -6.9429 -1.4548 H 0 0 0 0 0 0 -1.9791 -4.7210 -1.4507 H 0 0 0 0 0 0 -1.9402 -4.7022 -3.1930 H 0 0 0 0 0 0 0.6140 -4.7930 -3.0880 H 0 0 0 0 0 0 0.5135 -4.7384 -1.3644 H 0 0 0 0 0 0 3.0965 -0.9509 0.9159 H 0 0 0 0 0 0 2.1726 -0.2264 2.1854 H 0 0 0 0 0 0 1.8700 -2.5069 3.2750 H 0 0 0 0 0 0 2.7942 -3.2420 1.9879 H 0 0 0 0 0 0 3.8812 -1.1685 3.9713 H 0 0 0 0 0 0 4.2155 -2.8976 4.0023 H 0 0 0 0 0 0 4.8188 -1.9102 2.6741 H 0 0 0 0 0 0 3.1659 -2.0935 -0.5366 H 0 0 0 0 0 0 2.3379 -2.7152 -1.8740 H 0 0 0 0 0 0 1.0035 -3.4207 -4.8036 H 0 0 0 0 0 0 -0.7377 -3.6250 -4.8621 H 0 0 0 0 0 0 -0.9665 -1.4152 -6.0135 H 0 0 0 0 0 0 0.7684 -1.1719 -5.9198 H 0 0 0 0 0 0 0.0849 -2.0121 -8.3410 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC03284917 > -33.7389 > 0.00010008 > 1 > ZINC03284917-853 $$$$ ZINC03285919 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.6440 4.6504 4.0096 C 0 0 0 0 0 0 -2.7516 3.2530 3.7886 O 0 0 0 0 0 0 -1.9409 2.6721 2.8348 C 0 0 0 0 0 0 -0.9903 3.3933 2.0696 C 0 0 0 0 0 0 -0.1959 2.7377 1.1113 C 0 0 0 0 0 0 -0.3306 1.3514 0.9105 C 0 0 0 0 0 0 -1.2764 0.6297 1.6648 C 0 0 0 0 0 0 -2.0914 1.2818 2.6233 C 0 0 0 0 0 0 -3.0407 0.6288 3.3820 O 0 0 0 0 0 0 -3.3808 -0.7031 3.0267 C 0 0 0 0 0 0 0.5340 0.6471 -0.1241 C 0 0 0 0 0 0 0.0188 0.7297 -1.4859 N 0 0 0 0 0 0 -1.1860 0.3262 -1.9119 C 0 0 0 0 0 0 -1.9477 -0.3459 -1.2225 O 0 0 0 0 0 0 -1.5881 0.7022 -3.3375 C 0 0 0 0 0 0 -0.4815 1.9094 -4.1493 S 0 0 0 0 0 0 -1.3296 2.0611 -5.6821 C 0 0 0 0 0 0 -0.9601 2.9718 -6.5908 N 0 0 0 0 0 0 -0.2124 3.6378 -6.5189 H 0 0 0 0 0 0 -1.8272 2.7641 -7.5829 C 0 0 0 0 0 0 -2.6977 1.7898 -7.3443 N 0 0 0 0 0 0 -2.3687 1.3218 -6.0838 N 0 0 0 0 0 0 -1.7825 3.5192 -8.7338 N 0 0 0 0 0 0 -1.6463 4.9236 4.3556 H 0 0 0 0 0 0 -2.8844 5.2162 3.1086 H 0 0 0 0 0 0 -3.3529 4.9463 4.7828 H 0 0 0 0 0 0 -0.8532 4.4553 2.1977 H 0 0 0 0 0 0 0.5191 3.3036 0.5326 H 0 0 0 0 0 0 -1.3726 -0.4284 1.4763 H 0 0 0 0 0 0 -4.2195 -1.0347 3.6384 H 0 0 0 0 0 0 -3.6866 -0.7736 1.9815 H 0 0 0 0 0 0 -2.5507 -1.3867 3.2079 H 0 0 0 0 0 0 0.6398 -0.4046 0.1479 H 0 0 0 0 0 0 1.5385 1.0704 -0.1004 H 0 0 0 0 0 0 0.5562 1.2606 -2.1554 H 0 0 0 0 0 0 -1.6267 -0.2112 -3.9320 H 0 0 0 0 0 0 -2.6005 1.1073 -3.3103 H 0 0 0 0 0 0 -1.1224 4.2606 -8.9025 H 0 0 0 0 0 0 -2.4600 3.3333 -9.4602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03285919 > -52.4721 > 8.50844e-05 > 1 > ZINC03285919-854 $$$$ ZINC03287027 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.7987 1.1980 -1.9350 C 0 0 0 0 0 0 1.9634 0.4004 -2.0072 C 0 0 0 0 0 0 2.6317 0.1117 -0.8091 C 0 0 0 0 0 0 2.1753 0.5845 0.4020 C 0 0 0 0 0 0 1.0222 1.3795 0.4986 C 0 0 0 0 0 0 0.3155 1.6911 -0.6932 C 0 0 0 0 0 0 -0.8906 2.5399 -0.7167 C 0 0 0 0 0 0 -1.2518 3.5216 0.1398 C 0 0 0 0 0 0 -0.4725 3.9341 1.2620 C 0 0 0 0 0 0 0.1581 4.2991 2.1632 N 0 0 0 0 0 0 -2.5311 4.1967 -0.0554 C 0 0 0 0 0 0 -3.5565 3.5752 -0.3401 O 0 0 0 0 0 0 -2.5542 5.5402 0.1652 N 0 0 0 0 0 0 -3.8252 6.2458 0.4064 C 0 0 0 0 0 0 -4.1424 7.2328 -0.7299 C 0 0 0 0 0 0 -2.9964 8.2392 -0.9279 C 0 0 0 0 0 0 -1.6763 7.4758 -1.1354 C 0 0 0 0 0 0 -1.4091 6.4585 -0.0097 C 0 0 0 0 0 0 -3.2852 9.1661 -2.1150 C 0 0 0 0 0 0 -3.3618 8.7286 -3.2558 O 0 0 0 0 0 0 -3.4464 10.4598 -1.8712 N 0 0 0 0 0 0 2.9960 0.1570 1.3945 O 0 0 0 0 0 0 3.9964 -0.6024 0.7657 C 0 0 0 0 0 0 3.7549 -0.6247 -0.6179 O 0 0 0 0 0 0 0.2748 1.4344 -2.8501 H 0 0 0 0 0 0 2.3305 0.0248 -2.9507 H 0 0 0 0 0 0 0.6975 1.7071 1.4736 H 0 0 0 0 0 0 -1.5740 2.3157 -1.5256 H 0 0 0 0 0 0 -4.6666 5.5628 0.5393 H 0 0 0 0 0 0 -3.7417 6.7850 1.3507 H 0 0 0 0 0 0 -5.0715 7.7612 -0.5119 H 0 0 0 0 0 0 -4.3185 6.6767 -1.6531 H 0 0 0 0 0 0 -2.9055 8.8411 -0.0227 H 0 0 0 0 0 0 -0.8458 8.1803 -1.2008 H 0 0 0 0 0 0 -1.7012 6.9502 -2.0922 H 0 0 0 0 0 0 -1.2309 6.9777 0.9333 H 0 0 0 0 0 0 -0.4776 5.9511 -0.2583 H 0 0 0 0 0 0 -3.3863 10.8243 -0.9353 H 0 0 0 0 0 0 -3.6364 11.0584 -2.6594 H 0 0 0 0 0 0 4.9717 -0.1544 0.9601 H 0 0 0 0 0 0 3.9828 -1.6205 1.1566 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 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 19 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03287027 > 13.1251 > 8.9862e-05 > 1 > ZINC03287027-855 $$$$ ZINC03288711 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.6649 -0.6660 0.1090 C 0 0 0 0 0 0 -0.4627 0.1621 -0.0508 C 0 0 0 0 0 0 -0.3087 1.5423 -0.2719 C 0 0 0 0 0 0 0.9933 2.0968 -0.3557 C 0 0 0 0 0 0 2.1181 1.2679 -0.1841 C 0 0 0 0 0 0 1.9697 -0.1184 0.0389 C 0 0 0 0 0 0 3.1616 -0.8780 0.2118 N 0 0 0 0 0 0 3.3322 -2.2086 0.1319 C 0 0 0 0 0 0 2.4542 -3.0275 -0.1332 O 0 0 0 0 0 0 4.7361 -2.7557 0.3676 C 0 0 0 0 0 0 5.6934 -4.9058 -0.4568 C 0 0 0 0 0 0 5.4231 -6.4149 -0.5661 C 0 0 0 0 0 0 5.3038 -7.0880 0.8180 C 0 0 0 0 0 0 4.2652 -6.3289 1.6706 C 0 0 0 0 0 0 4.5649 -4.8235 1.7384 C 0 0 0 0 0 0 4.8667 -8.5465 0.6482 C 0 0 0 0 0 0 3.8071 -8.8014 0.0953 O 0 0 0 0 0 0 5.6533 -9.5093 1.1076 N 0 0 0 0 0 0 1.1869 3.4382 -0.5926 O 0 0 0 0 0 0 0.0403 4.1191 -1.0942 C 0 0 0 0 0 0 -1.1958 3.7230 -0.2712 C 0 0 0 0 0 0 -1.4310 2.3254 -0.4078 O 0 0 0 0 0 0 0.4911 -1.7147 0.2948 H 0 0 0 0 0 0 -1.4556 -0.2595 0.0074 H 0 0 0 0 0 0 3.0969 1.7202 -0.2422 H 0 0 0 0 0 0 3.9862 -0.3181 0.3699 H 0 0 0 0 0 0 5.3708 -2.3984 -0.4450 H 0 0 0 0 0 0 5.1521 -2.3685 1.2994 H 0 0 0 0 0 0 5.6988 -4.4738 -1.4593 H 0 0 0 0 0 0 6.6822 -4.7293 -0.0297 H 0 0 0 0 0 0 6.2199 -6.8913 -1.1407 H 0 0 0 0 0 0 4.5086 -6.5753 -1.1425 H 0 0 0 0 0 0 6.2732 -7.0566 1.3185 H 0 0 0 0 0 0 4.2397 -6.7454 2.6795 H 0 0 0 0 0 0 3.2616 -6.4785 1.2648 H 0 0 0 0 0 0 5.4948 -4.6502 2.2829 H 0 0 0 0 0 0 3.7716 -4.3258 2.2997 H 0 0 0 0 0 0 6.5303 -9.3251 1.5669 H 0 0 0 0 0 0 5.3351 -10.4602 0.9797 H 0 0 0 0 0 0 0.2109 5.1939 -1.0300 H 0 0 0 0 0 0 -0.1028 3.8772 -2.1484 H 0 0 0 0 0 0 -1.0581 3.9745 0.7815 H 0 0 0 0 0 0 -2.0748 4.2650 -0.6203 H 0 0 0 0 0 0 4.6607 -4.2387 0.3758 N 0 3 0 0 0 0 3.7522 -4.3941 -0.0625 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03288711 > -13.1313 > 6.85561e-05 > 1 > ZINC03288711-856 $$$$ ZINC03291707 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.8278 1.3336 2.8988 C 0 0 0 0 0 0 -1.8940 0.9333 1.9216 C 0 0 0 0 0 0 -0.8675 1.8151 1.5351 C 0 0 0 0 0 0 -0.7612 3.0878 2.1269 C 0 0 0 0 0 0 -1.6942 3.4858 3.1062 C 0 0 0 0 0 0 -2.7373 2.6109 3.5019 C 0 0 0 0 0 0 -3.7427 2.9987 4.5345 C 0 0 0 0 0 0 -4.7246 2.3128 4.8178 O 0 0 0 0 0 0 -3.4573 4.1679 5.1286 O 0 0 0 0 0 0 -4.3452 4.6854 6.1151 C 0 0 0 0 0 0 -3.7596 5.9707 6.7028 C 0 0 0 0 0 0 -4.4738 6.7866 7.2704 O 0 0 0 0 0 0 -2.4506 6.1741 6.5885 N 0 0 0 0 0 0 0.3175 1.3134 0.2861 S 0 0 0 0 0 0 0.3875 -0.1548 0.2688 O 0 0 0 0 0 0 1.5293 2.1322 0.4364 O 0 0 0 0 0 0 -0.4406 1.8011 -1.1862 N 0 0 0 0 0 0 -1.5778 1.0566 -1.7327 C 0 0 0 0 0 0 -2.5144 2.1266 -2.2990 C 0 0 0 0 0 0 -1.5762 3.2781 -2.6518 C 0 0 0 0 0 0 -0.5043 3.2142 -1.5626 C 0 0 0 0 0 0 -3.6142 0.6500 3.1896 H 0 0 0 0 0 0 -1.9555 -0.0456 1.4680 H 0 0 0 0 0 0 0.0379 3.7493 1.8238 H 0 0 0 0 0 0 -1.5988 4.4697 3.5418 H 0 0 0 0 0 0 -5.3206 4.9015 5.6751 H 0 0 0 0 0 0 -4.4936 3.9676 6.9241 H 0 0 0 0 0 0 -1.8889 5.4882 6.1099 H 0 0 0 0 0 0 -2.0587 7.0159 6.9785 H 0 0 0 0 0 0 -1.2140 0.3877 -2.5139 H 0 0 0 0 0 0 -2.0617 0.4469 -0.9692 H 0 0 0 0 0 0 -3.2183 2.4455 -1.5290 H 0 0 0 0 0 0 -3.0908 1.7718 -3.1541 H 0 0 0 0 0 0 -2.0824 4.2432 -2.6917 H 0 0 0 0 0 0 -1.1203 3.0977 -3.6265 H 0 0 0 0 0 0 -0.7981 3.8086 -0.6971 H 0 0 0 0 0 0 0.4708 3.5668 -1.9023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03291707 > -22.1985 > 9.79012e-05 > 1 > ZINC03291707-857 $$$$ ZINC03295170 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.2402 -0.5760 -2.3281 C 0 0 0 0 0 0 -0.7818 0.8514 -2.2883 C 0 0 0 0 0 0 -1.4406 1.2490 -3.2461 O 0 0 0 0 0 0 -0.5261 1.6345 -1.2145 N 0 0 0 0 0 0 0.0727 1.1789 0.0457 C 0 0 0 0 0 0 -0.9629 1.2781 1.1837 C 0 0 0 0 0 0 -1.5860 2.6062 1.2567 N 0 0 0 0 0 0 -2.0783 3.1234 -0.0240 C 0 0 0 0 0 0 -1.0126 3.0156 -1.1263 C 0 0 0 0 0 0 -1.7937 3.2549 2.4194 C 0 0 0 0 0 0 -0.7846 3.6523 3.3384 C 0 0 0 0 0 0 -1.1693 4.3271 4.5310 C 0 0 0 0 0 0 -2.5530 4.5762 4.7656 C 0 0 0 0 0 0 -3.5143 4.1553 3.8056 C 0 0 0 0 0 0 -4.8456 4.3362 3.9342 N 0 0 0 0 0 0 -2.9805 5.2549 5.9842 C 0 0 0 0 0 0 -3.3224 5.7930 6.9439 N 0 0 0 0 0 0 -0.1165 4.7448 5.5672 C 0 0 0 0 0 0 0.0566 3.6891 6.5728 C 0 0 0 0 0 0 0.1765 2.8508 7.3539 N 0 0 0 0 0 0 0.6290 3.4033 3.0656 C 0 0 0 0 0 0 1.7489 3.2121 2.8610 N 0 0 0 0 0 0 -0.6976 -1.1868 -1.5504 H 0 0 0 0 0 0 -0.4666 -1.0368 -3.2902 H 0 0 0 0 0 0 0.8426 -0.5834 -2.2045 H 0 0 0 0 0 0 0.4667 0.1642 0.0008 H 0 0 0 0 0 0 0.9335 1.8120 0.2665 H 0 0 0 0 0 0 -1.7502 0.5409 1.0164 H 0 0 0 0 0 0 -0.4971 1.0055 2.1317 H 0 0 0 0 0 0 -2.3858 4.1658 0.0758 H 0 0 0 0 0 0 -2.9652 2.5606 -0.3204 H 0 0 0 0 0 0 -0.1685 3.6689 -0.9016 H 0 0 0 0 0 0 -1.4197 3.3817 -2.0710 H 0 0 0 0 0 0 -5.5206 4.0088 3.2559 H 0 0 0 0 0 0 -5.2552 4.7782 4.7507 H 0 0 0 0 0 0 0.8573 4.9502 5.1232 H 0 0 0 0 0 0 -0.3917 5.6629 6.0861 H 0 0 0 0 0 0 -3.0855 3.5282 2.6899 N 0 3 0 0 0 0 -3.7504 3.2010 1.9868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 2 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 3 0 0 0 21 22 3 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03295170 > 32.3084 > 0.000105221 > 1 > ZINC03295170-858 $$$$ ZINC03295480 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -4.2023 5.1737 -2.8395 C 0 0 0 0 0 0 -3.1646 4.3478 -2.0646 C 0 0 0 0 0 0 -1.8367 4.2957 -2.8387 C 0 0 0 0 0 0 -2.9921 4.9014 -0.6327 C 0 0 0 0 0 0 -2.1193 4.0295 0.3099 C 0 0 1 0 0 0 -1.1437 3.9277 -0.1633 H 0 0 0 0 0 0 -1.8535 4.6772 1.6789 C 0 0 0 0 0 0 -0.7443 4.7327 2.2049 O 0 0 0 0 0 0 -2.9902 5.1021 2.2320 O 0 0 0 0 0 0 -3.0187 5.5638 3.5720 C 0 0 0 0 0 0 -4.4659 5.6090 4.0669 C 0 0 0 0 0 0 -4.7309 6.3201 5.0377 O 0 0 0 0 0 0 -5.3516 4.8170 3.4356 N 0 0 0 0 0 0 -6.6881 4.6869 3.6439 C 0 0 0 0 0 0 -7.4442 5.7807 3.6456 N 0 0 0 0 0 0 -8.7625 5.6209 3.8204 C 0 0 0 0 0 0 -9.3361 4.3538 3.9633 C 0 0 0 0 0 0 -8.4528 3.2713 3.9171 C 0 0 0 0 0 0 -7.1331 3.4399 3.7502 N 0 0 0 0 0 0 -2.6239 2.6583 0.4692 N 0 0 0 0 0 0 -3.8230 2.2930 0.9317 C 0 0 0 0 0 0 -4.6872 3.0564 1.3352 O 0 0 0 0 0 0 -4.0116 0.9883 0.9496 N 0 0 0 0 0 0 -4.3655 4.7683 -3.8386 H 0 0 0 0 0 0 -5.1661 5.1742 -2.3287 H 0 0 0 0 0 0 -3.8854 6.2115 -2.9496 H 0 0 0 0 0 0 -3.5564 3.3320 -1.9984 H 0 0 0 0 0 0 -1.1191 3.6241 -2.3684 H 0 0 0 0 0 0 -1.9908 3.9338 -3.8559 H 0 0 0 0 0 0 -1.3768 5.2823 -2.9068 H 0 0 0 0 0 0 -3.9793 5.0427 -0.1895 H 0 0 0 0 0 0 -2.5617 5.9027 -0.6882 H 0 0 0 0 0 0 -2.4533 4.9040 4.2329 H 0 0 0 0 0 0 -2.5761 6.5591 3.6331 H 0 0 0 0 0 0 -4.9852 4.2000 2.7130 H 0 0 0 0 0 0 -9.3684 6.5147 3.8365 H 0 0 0 0 0 0 -10.3982 4.2207 4.0991 H 0 0 0 0 0 0 -8.8090 2.2563 4.0132 H 0 0 0 0 0 0 -1.9704 1.9399 0.2126 H 0 0 0 0 0 0 -4.9055 0.6882 1.3086 H 0 0 0 0 0 0 -3.3312 0.3221 0.6318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 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 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03295480 > 5_S_20_7_4_6 > -191.862 > 8.83142e-05 > 1 > 5_S_20_7_4_6 > 5_S_20_7_4_6 > ZINC03295480-859 $$$$ ZINC03295482 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -1.4811 2.0339 -1.6233 C 0 0 0 0 0 0 -0.1131 1.9113 -0.9314 C 0 0 0 0 0 0 0.9983 2.4454 -1.8473 C 0 0 0 0 0 0 -0.0772 2.6270 0.4372 C 0 0 0 0 0 0 -1.0231 2.0335 1.5159 C 0 0 2 0 0 0 -2.0327 2.0711 1.1095 H 0 0 0 0 0 0 -1.0661 2.8527 2.8166 C 0 0 0 0 0 0 -2.1054 3.1684 3.3912 O 0 0 0 0 0 0 0.1661 3.1083 3.2579 O 0 0 0 0 0 0 0.3757 3.6872 4.5347 C 0 0 0 0 0 0 1.8392 3.5075 4.9440 C 0 0 0 0 0 0 2.2991 4.2488 5.8143 O 0 0 0 0 0 0 2.5175 2.5038 4.3586 N 0 0 0 0 0 0 3.8197 2.1452 4.5088 C 0 0 0 0 0 0 4.7602 3.0714 4.3487 N 0 0 0 0 0 0 6.0366 2.6840 4.4699 C 0 0 0 0 0 0 6.3790 1.3520 4.7222 C 0 0 0 0 0 0 5.3125 0.4564 4.8437 C 0 0 0 0 0 0 4.0369 0.8536 4.7294 N 0 0 0 0 0 0 -0.7662 0.6145 1.7998 N 0 0 0 0 0 0 0.3769 0.0773 2.2357 C 0 0 0 0 0 0 1.3927 0.7003 2.5054 O 0 0 0 0 0 0 0.3258 -1.2311 2.3886 N 0 0 0 0 0 0 -1.7576 3.0778 -1.7762 H 0 0 0 0 0 0 -1.4700 1.5502 -2.6006 H 0 0 0 0 0 0 -2.2727 1.5600 -1.0437 H 0 0 0 0 0 0 0.0911 0.8515 -0.7734 H 0 0 0 0 0 0 1.9807 2.3148 -1.3916 H 0 0 0 0 0 0 1.0117 1.9192 -2.8024 H 0 0 0 0 0 0 0.8684 3.5081 -2.0551 H 0 0 0 0 0 0 0.9488 2.6229 0.8088 H 0 0 0 0 0 0 -0.3211 3.6810 0.2936 H 0 0 0 0 0 0 0.1273 4.7492 4.5082 H 0 0 0 0 0 0 -0.2506 3.2149 5.2940 H 0 0 0 0 0 0 1.9934 1.8983 3.7295 H 0 0 0 0 0 0 6.7946 3.4446 4.3543 H 0 0 0 0 0 0 7.4061 1.0351 4.8154 H 0 0 0 0 0 0 5.4841 -0.5928 5.0331 H 0 0 0 0 0 0 -1.5564 0.0104 1.6597 H 0 0 0 0 0 0 -0.4858 -1.7852 2.1834 H 0 0 0 0 0 0 1.1739 -1.6572 2.7307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 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 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03295482 > 5_R_20_7_4_6 > -191.862 > 9.28355e-05 > 1 > 5_R_20_7_4_6 > 5_R_20_7_4_6 > ZINC03295482-860 $$$$ ZINC03297635 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.9674 -6.0295 0.8987 C 0 0 0 0 0 0 -2.8775 -5.3957 -0.1567 C 0 0 0 0 0 0 -2.0515 -4.9876 -1.3810 C 0 0 0 0 0 0 -0.8409 -4.0818 -1.0486 C 0 0 2 0 0 0 -0.1207 -4.2026 -1.8595 H 0 0 0 0 0 0 -0.1092 -4.3389 0.2925 C 0 0 2 0 0 0 0.8031 -4.9110 0.1205 H 0 0 0 0 0 0 -0.9598 -4.9962 1.4136 C 0 0 0 0 0 0 0.2394 -2.9090 0.7139 C 0 0 0 0 0 0 0.9880 -2.6524 1.6557 O 0 0 0 0 0 0 -0.4081 -2.0084 -0.0293 N 0 0 0 0 0 0 -1.1087 -2.5807 -1.0088 C 0 0 0 0 0 0 -1.8435 -1.9967 -1.8042 O 0 0 0 0 0 0 -0.2850 -0.5614 0.1480 C 0 0 0 0 0 0 0.8822 -0.0075 -0.6725 C 0 0 0 0 0 0 1.5807 -0.7207 -1.3938 O 0 0 0 0 0 0 1.0373 1.3092 -0.5086 O 0 0 0 0 0 0 2.0873 1.9734 -1.2123 C 0 0 0 0 0 0 2.0981 3.4682 -0.8862 C 0 0 0 0 0 0 2.9376 4.1759 -1.4393 O 0 0 0 0 0 0 1.1679 3.8854 -0.0029 N 0 0 0 0 0 0 0.9550 5.1249 0.4573 C 0 0 0 0 0 0 1.5716 6.1386 0.1630 O 0 0 0 0 0 0 -0.0480 5.1927 1.3234 N 0 0 0 0 0 0 -2.5668 -6.4050 1.7294 H 0 0 0 0 0 0 -1.4457 -6.8918 0.4802 H 0 0 0 0 0 0 -3.3963 -4.5301 0.2583 H 0 0 0 0 0 0 -3.6512 -6.1045 -0.4556 H 0 0 0 0 0 0 -2.6975 -4.5050 -2.1166 H 0 0 0 0 0 0 -1.6832 -5.8911 -1.8685 H 0 0 0 0 0 0 -0.2950 -5.4631 2.1419 H 0 0 0 0 0 0 -1.5147 -4.2395 1.9729 H 0 0 0 0 0 0 -0.1266 -0.3266 1.2010 H 0 0 0 0 0 0 -1.2066 -0.0674 -0.1610 H 0 0 0 0 0 0 3.0576 1.5515 -0.9435 H 0 0 0 0 0 0 1.9637 1.8526 -2.2902 H 0 0 0 0 0 0 0.5808 3.1405 0.3265 H 0 0 0 0 0 0 -0.5989 4.4051 1.6135 H 0 0 0 0 0 0 -0.2343 6.1148 1.6895 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03297635 > 4_R_12_6_3_5 > 6_S_9_4_8_7 > -67.9313 > 0.00012866 > 1 > 4_R_12_6_3_5 > 6_S_9_4_8_7 > 4_R_12_6_3_5 > 6_S_9_4_8_7 > ZINC03297635-861 $$$$ ZINC03297712 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.2798 4.5286 -4.2804 C 0 0 0 0 0 0 0.6952 4.0484 -3.2953 N 0 0 0 0 0 0 1.8249 3.2667 -3.8057 C 0 0 0 0 0 0 0.8740 4.8979 -1.8007 S 0 0 0 0 0 0 -0.0797 6.0159 -1.8138 O 0 0 0 0 0 0 2.3121 5.1311 -1.6016 O 0 0 0 0 0 0 0.3113 3.7034 -0.5887 C 0 0 0 0 0 0 1.0023 3.5758 0.6314 C 0 0 0 0 0 0 0.5725 2.6274 1.5810 C 0 0 0 0 0 0 -0.5339 1.8000 1.2977 C 0 0 0 0 0 0 -1.2072 1.9031 0.0569 C 0 0 0 0 0 0 -0.7911 2.8765 -0.8768 C 0 0 0 0 0 0 -2.4019 1.0467 -0.2548 C 0 0 0 0 0 0 -3.4503 1.6078 -0.5700 O 0 0 0 0 0 0 -2.2824 -0.3044 -0.1696 N 0 0 0 0 0 0 -1.0102 -1.0479 -0.0939 C 0 0 0 0 0 0 -0.8368 -1.9691 -1.3162 C 0 0 0 0 0 0 -2.0398 -2.9118 -1.5058 C 0 0 0 0 0 0 -3.3399 -2.0891 -1.5339 C 0 0 0 0 0 0 -3.4578 -1.1829 -0.2956 C 0 0 0 0 0 0 -1.8917 -3.7360 -2.7907 C 0 0 0 0 0 0 -1.7267 -3.1933 -3.8755 O 0 0 0 0 0 0 -1.9434 -5.0577 -2.6934 N 0 0 0 0 0 0 0.0889 5.4379 -4.7563 H 0 0 0 0 0 0 -0.4693 3.7775 -5.0472 H 0 0 0 0 0 0 -1.2272 4.7619 -3.7924 H 0 0 0 0 0 0 2.3139 2.7358 -2.9880 H 0 0 0 0 0 0 1.4954 2.5334 -4.5419 H 0 0 0 0 0 0 2.5587 3.9296 -4.2658 H 0 0 0 0 0 0 1.8508 4.2146 0.8313 H 0 0 0 0 0 0 1.0891 2.5389 2.5261 H 0 0 0 0 0 0 -0.8662 1.0832 2.0357 H 0 0 0 0 0 0 -1.3130 2.9916 -1.8161 H 0 0 0 0 0 0 -0.1320 -0.4066 -0.0416 H 0 0 0 0 0 0 -1.0075 -1.6375 0.8235 H 0 0 0 0 0 0 0.0799 -2.5515 -1.2135 H 0 0 0 0 0 0 -0.7044 -1.3538 -2.2086 H 0 0 0 0 0 0 -2.0797 -3.5902 -0.6526 H 0 0 0 0 0 0 -4.2030 -2.7540 -1.5886 H 0 0 0 0 0 0 -3.3738 -1.4734 -2.4352 H 0 0 0 0 0 0 -3.5291 -1.7928 0.6056 H 0 0 0 0 0 0 -4.3958 -0.6267 -0.3442 H 0 0 0 0 0 0 -2.0836 -5.5095 -1.8054 H 0 0 0 0 0 0 -1.8468 -5.5876 -3.5453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 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 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03297712 > -5.69566 > 9.94542e-05 > 1 > ZINC03297712-862 $$$$ ZINC03299837 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -0.3480 2.6168 0.4148 C 0 0 0 0 0 0 -1.4008 2.7086 1.5290 C 0 0 0 0 0 0 -2.3097 1.4645 1.6438 C 0 0 1 0 0 0 -2.7060 1.2708 0.6447 H 0 0 0 0 0 0 -1.5037 0.2137 2.0671 C 0 0 0 0 0 0 -3.5284 1.7698 2.5602 C 0 0 1 0 0 0 -3.9703 2.7251 2.2706 H 0 0 0 0 0 0 -4.6080 0.6771 2.4262 C 0 0 0 0 0 0 -4.7006 -0.3073 3.1610 O 0 0 0 0 0 0 -5.4014 0.9310 1.3806 O 0 0 0 0 0 0 -6.4729 0.0395 1.0883 C 0 0 0 0 0 0 -7.2734 0.5611 -0.1068 C 0 0 0 0 0 0 -7.9715 -0.2219 -0.7493 O 0 0 0 0 0 0 -7.1590 1.8723 -0.3700 N 0 0 0 0 0 0 -7.7511 2.6340 -1.3959 C 0 0 0 0 0 0 -8.6922 2.1782 -2.3605 C 0 0 0 0 0 0 -8.9399 3.2975 -3.1028 C 0 0 0 0 0 0 -8.2128 4.3453 -2.6311 O 0 0 0 0 0 0 -7.4556 3.9108 -1.5371 N 0 0 0 0 0 0 -9.8165 3.5686 -4.2752 C 0 0 0 0 0 0 -3.0883 1.8635 3.9490 N 0 0 0 0 0 0 -3.8168 2.4645 4.8882 C 0 0 0 0 0 0 -4.8546 3.0712 4.6734 O 0 0 0 0 0 0 -3.3194 2.3557 6.1051 N 0 0 0 0 0 0 0.3832 1.8327 0.6098 H 0 0 0 0 0 0 0.2009 3.5549 0.3270 H 0 0 0 0 0 0 -0.8099 2.4154 -0.5522 H 0 0 0 0 0 0 -0.9067 2.9049 2.4814 H 0 0 0 0 0 0 -2.0208 3.5845 1.3315 H 0 0 0 0 0 0 -0.7564 -0.0466 1.3179 H 0 0 0 0 0 0 -0.9777 0.3660 3.0093 H 0 0 0 0 0 0 -2.1408 -0.6635 2.1815 H 0 0 0 0 0 0 -6.0877 -0.9552 0.8557 H 0 0 0 0 0 0 -7.1435 -0.0536 1.9446 H 0 0 0 0 0 0 -6.5372 2.3817 0.2388 H 0 0 0 0 0 0 -9.1155 1.1928 -2.4867 H 0 0 0 0 0 0 -10.3511 2.6691 -4.5797 H 0 0 0 0 0 0 -10.5517 4.3365 -4.0353 H 0 0 0 0 0 0 -9.2269 3.9173 -5.1229 H 0 0 0 0 0 0 -2.2718 1.3332 4.1932 H 0 0 0 0 0 0 -2.4776 1.8504 6.3122 H 0 0 0 0 0 0 -3.8587 2.7968 6.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 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 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03299837 > 3_R_6_2_5_4 > 6_S_21_8_3_7 > -96.4714 > 7.56375e-05 > 1 > 3_R_6_2_5_4 > 6_S_21_8_3_7 > 3_R_6_2_5_4 > 6_S_21_8_3_7 > ZINC03299837-863 $$$$ ZINC03300094 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.8119 9.1391 1.7255 C 0 0 0 0 0 0 -0.3445 7.7152 1.4174 C 0 0 0 0 0 0 -1.4581 6.9666 0.9399 O 0 0 0 0 0 0 -1.2865 5.6489 0.5867 C 0 0 0 0 0 0 -2.3686 4.9040 0.1100 C 0 0 0 0 0 0 -2.2037 3.5469 -0.2628 C 0 0 0 0 0 0 -3.2906 2.7587 -0.7351 C 0 0 0 0 0 0 -3.0381 1.4140 -1.0814 C 0 0 0 0 0 0 -1.8170 0.8605 -0.9769 N 0 0 0 0 0 0 -0.7853 1.6049 -0.5574 C 0 0 0 0 0 0 -0.9054 2.9628 -0.1500 C 0 0 0 0 0 0 0.1562 3.7677 0.3786 C 0 0 0 0 0 0 1.4083 3.3274 0.6028 N 0 0 0 0 0 0 0.3741 0.9250 -0.5462 N 0 0 0 0 0 0 -4.0000 0.5716 -1.5474 N 0 0 0 0 0 0 -4.6815 0.7997 -2.8264 C 0 0 0 0 0 0 -6.1808 0.4444 -2.7467 C 0 0 0 0 0 0 -5.7000 -1.1309 -0.9010 C 0 0 0 0 0 0 -4.2022 -0.7612 -0.9734 C 0 0 0 0 0 0 -4.6440 3.2989 -0.8128 C 0 0 0 0 0 0 -5.7186 3.7135 -0.8813 N 0 0 0 0 0 0 -1.2111 9.6242 0.8342 H 0 0 0 0 0 0 -1.5944 9.1414 2.4848 H 0 0 0 0 0 0 0.0112 9.7512 2.0957 H 0 0 0 0 0 0 0.0611 7.2591 2.3219 H 0 0 0 0 0 0 0.4458 7.7434 0.6656 H 0 0 0 0 0 0 -3.3200 5.4194 0.0454 H 0 0 0 0 0 0 1.6076 2.3345 0.5126 H 0 0 0 0 0 0 2.1129 3.8639 1.0907 H 0 0 0 0 0 0 0.9867 1.1590 -1.3203 H 0 0 0 0 0 0 0.2180 -0.0761 -0.6094 H 0 0 0 0 0 0 -4.5628 1.8335 -3.1571 H 0 0 0 0 0 0 -4.1923 0.1912 -3.5896 H 0 0 0 0 0 0 -6.6415 0.5174 -3.7337 H 0 0 0 0 0 0 -6.7017 1.1611 -2.1081 H 0 0 0 0 0 0 -5.8203 -2.1695 -0.5870 H 0 0 0 0 0 0 -6.1953 -0.5185 -0.1447 H 0 0 0 0 0 0 -3.6560 -1.4893 -1.5764 H 0 0 0 0 0 0 -3.7666 -0.8096 0.0274 H 0 0 0 0 0 0 -0.0832 5.0554 0.7045 N 0 3 0 0 0 0 0.6717 5.6424 1.0688 H 0 0 0 0 0 0 -6.3737 -0.9204 -2.2042 N 0 3 0 0 0 0 -6.0013 -1.5842 -2.8687 H 0 0 0 0 0 0 -7.3644 -1.0972 -2.0995 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 40 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 2 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 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 17 42 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 42 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 2 40 1 42 1 M END > ZINC03300094 > 54.8626 > 0.000143834 > 1 > ZINC03300094-864 $$$$ ZINC03305288 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.5056 1.2599 -6.0977 C 0 0 0 0 0 0 4.1632 1.4056 -4.8478 O 0 0 0 0 0 0 3.3878 1.5827 -3.7229 C 0 0 0 0 0 0 1.9760 1.6631 -3.7304 C 0 0 0 0 0 0 1.2676 1.8443 -2.5281 C 0 0 0 0 0 0 1.9421 1.9364 -1.2859 C 0 0 0 0 0 0 3.3611 1.8826 -1.2842 C 0 0 0 0 0 0 4.0625 1.6978 -2.4939 C 0 0 0 0 0 0 4.1649 2.0223 -0.0007 C 0 0 0 0 0 0 3.3878 2.7227 1.1173 C 0 0 0 0 0 0 2.0169 2.0684 1.2973 C 0 0 0 0 0 0 1.1519 2.1628 0.0190 C 0 0 2 0 0 0 -0.0619 1.2361 0.1364 C 0 0 0 0 0 0 -0.0073 0.0060 0.1774 O 0 0 0 0 0 0 -1.1658 1.9848 0.1620 N 0 0 0 0 0 0 -0.8787 3.2815 0.0006 C 0 0 0 0 0 0 -1.6869 4.1977 -0.1194 O 0 0 0 0 0 0 0.4465 3.4276 -0.0336 N 0 0 0 0 0 0 -2.5232 1.4431 0.1780 C 0 0 0 0 0 0 -3.0433 1.3534 1.6146 C 0 0 0 0 0 0 -2.3572 1.6943 2.5724 O 0 0 0 0 0 0 -4.2722 0.8902 1.7949 N 0 0 0 0 0 0 2.9319 2.1521 -6.3522 H 0 0 0 0 0 0 4.2496 1.1125 -6.8804 H 0 0 0 0 0 0 2.8459 0.3912 -6.1023 H 0 0 0 0 0 0 1.4112 1.5907 -4.6467 H 0 0 0 0 0 0 0.1907 1.9095 -2.5749 H 0 0 0 0 0 0 5.1416 1.6459 -2.4877 H 0 0 0 0 0 0 4.4586 1.0224 0.3218 H 0 0 0 0 0 0 5.0879 2.5677 -0.2029 H 0 0 0 0 0 0 3.9552 2.6840 2.0477 H 0 0 0 0 0 0 3.2593 3.7779 0.8730 H 0 0 0 0 0 0 1.4930 2.4983 2.1527 H 0 0 0 0 0 0 2.1775 1.0178 1.5491 H 0 0 0 0 0 0 0.9035 4.3101 -0.1893 H 0 0 0 0 0 0 -3.1924 2.0733 -0.4101 H 0 0 0 0 0 0 -2.5454 0.4512 -0.2765 H 0 0 0 0 0 0 -4.8423 0.6063 1.0157 H 0 0 0 0 0 0 -4.6091 0.8326 2.7429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 18 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 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03305288 > 12_R_18_13_6_11 > -49.6818 > 0.000122999 > 1 > 12_R_18_13_6_11 > 12_R_18_13_6_11 > ZINC03305288-865 $$$$ ZINC03306185 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.3062 -3.7893 1.7223 C 0 0 0 0 0 0 -0.8728 -3.2932 1.9511 C 0 0 0 0 0 0 -0.2237 -2.8617 0.6248 C 0 0 0 0 0 0 -1.0069 -1.7454 -0.1306 C 0 0 0 0 0 0 -2.4619 -2.2752 -0.3161 C 0 0 0 0 0 0 -3.1427 -2.7333 0.9886 C 0 0 0 0 0 0 -1.0647 -0.3893 0.6609 C 0 0 0 0 0 0 0.2506 0.3953 0.8852 C 0 0 0 0 0 0 1.2905 -0.2162 1.1404 O 0 0 0 0 0 0 0.2394 1.7497 0.8035 N 0 0 0 0 0 0 -0.9558 2.6016 0.7818 C 0 0 0 0 0 0 -1.1904 3.1218 -0.6450 C 0 0 0 0 0 0 0.0699 3.8061 -1.2300 C 0 0 0 0 0 0 1.3741 3.0203 -0.9451 C 0 0 0 0 0 0 1.4554 2.5148 0.5072 C 0 0 0 0 0 0 -0.0960 4.0667 -2.7323 C 0 0 0 0 0 0 -0.0655 5.2120 -3.1749 O 0 0 0 0 0 0 -0.2737 3.0197 -3.5277 N 0 0 0 0 0 0 -0.3244 -1.5706 -1.5324 C 0 0 0 0 0 0 -0.9381 -0.5117 -2.4599 C 0 0 0 0 0 0 -0.2880 0.5417 -2.6382 O 0 0 0 0 0 0 -2.2824 -4.7055 1.1308 H 0 0 0 0 0 0 -2.7732 -4.0450 2.6736 H 0 0 0 0 0 0 -0.2781 -4.0854 2.4062 H 0 0 0 0 0 0 -0.8654 -2.4656 2.6600 H 0 0 0 0 0 0 -0.1587 -3.7403 -0.0184 H 0 0 0 0 0 0 0.8115 -2.5747 0.7995 H 0 0 0 0 0 0 -3.0869 -1.5153 -0.7871 H 0 0 0 0 0 0 -2.4524 -3.1104 -1.0178 H 0 0 0 0 0 0 -4.1276 -3.1398 0.7578 H 0 0 0 0 0 0 -3.3187 -1.8783 1.6404 H 0 0 0 0 0 0 -1.5115 -0.5265 1.6423 H 0 0 0 0 0 0 -1.7596 0.2408 0.1101 H 0 0 0 0 0 0 -1.8431 2.1033 1.1709 H 0 0 0 0 0 0 -0.7928 3.4462 1.4516 H 0 0 0 0 0 0 -2.0262 3.8216 -0.6550 H 0 0 0 0 0 0 -1.5028 2.2863 -1.2716 H 0 0 0 0 0 0 0.1660 4.7765 -0.7419 H 0 0 0 0 0 0 2.2389 3.6432 -1.1738 H 0 0 0 0 0 0 1.4458 2.1574 -1.6095 H 0 0 0 0 0 0 1.5376 3.3537 1.1981 H 0 0 0 0 0 0 2.3644 1.9258 0.6388 H 0 0 0 0 0 0 -0.2951 2.0477 -3.1338 H 0 0 0 0 0 0 -0.4120 3.1384 -4.5114 H 0 0 0 0 0 0 0.7310 -1.3276 -1.4075 H 0 0 0 0 0 0 -0.3433 -2.5128 -2.0791 H 0 0 0 0 0 0 -2.0397 -0.7569 -2.9919 O 0 5 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 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 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC03306185 > -21.7184 > 6.48865e-05 > 1 > ZINC03306185-866 $$$$ ZINC03309004 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.3732 5.6471 0.0948 C 0 0 0 0 0 0 -1.7965 4.3992 -0.2477 C 0 0 0 0 0 0 -1.3072 3.5547 0.7817 C 0 0 0 0 0 0 -1.3963 3.9591 2.1245 C 0 0 0 0 0 0 -1.9688 5.1961 2.4500 C 0 0 0 0 0 0 -2.4583 6.0434 1.4443 C 0 0 0 0 0 0 -3.0077 7.2396 1.8120 O 0 0 0 0 0 0 -2.0589 5.5949 3.7472 O 0 0 0 0 0 0 -0.9390 3.1804 3.1397 O 0 0 0 0 0 0 -1.7174 4.0059 -1.6810 C 0 0 0 0 0 0 -2.1333 4.7073 -2.6029 O 0 0 0 0 0 0 -1.1457 2.8078 -1.8583 O 0 0 0 0 0 0 -0.9817 2.2834 -3.1732 C 0 0 0 0 0 0 -0.2817 0.9228 -3.1018 C 0 0 0 0 0 0 0.0704 0.3538 -4.1315 O 0 0 0 0 0 0 -0.0789 0.4005 -1.8862 N 0 0 0 0 0 0 0.5918 -0.8616 -1.6164 C 0 0 0 0 0 0 0.6598 -1.1358 -0.1013 C 0 0 0 0 0 0 1.4149 -0.0276 0.6683 C 0 0 0 0 0 0 1.4736 -0.3227 2.1758 C 0 0 0 0 0 0 2.1027 -1.6969 2.4504 C 0 0 0 0 0 0 1.3590 -2.8065 1.6914 C 0 0 0 0 0 0 1.3009 -2.5082 0.1839 C 0 0 0 0 0 0 -2.7477 6.2948 -0.6856 H 0 0 0 0 0 0 -0.8614 2.5966 0.5627 H 0 0 0 0 0 0 -3.3120 7.7520 1.0773 H 0 0 0 0 0 0 -2.4746 6.4495 3.7134 H 0 0 0 0 0 0 -1.1112 3.6688 3.9378 H 0 0 0 0 0 0 -0.3807 2.9587 -3.7850 H 0 0 0 0 0 0 -1.9496 2.1588 -3.6617 H 0 0 0 0 0 0 -0.4002 0.9461 -1.1010 H 0 0 0 0 0 0 0.0531 -1.6645 -2.1233 H 0 0 0 0 0 0 1.5953 -0.8362 -2.0457 H 0 0 0 0 0 0 -0.3641 -1.1690 0.2760 H 0 0 0 0 0 0 2.4287 0.0665 0.2763 H 0 0 0 0 0 0 0.9408 0.9425 0.5204 H 0 0 0 0 0 0 0.4671 -0.2874 2.5957 H 0 0 0 0 0 0 2.0429 0.4561 2.6850 H 0 0 0 0 0 0 2.0906 -1.9046 3.5211 H 0 0 0 0 0 0 3.1516 -1.6865 2.1506 H 0 0 0 0 0 0 0.3464 -2.9040 2.0854 H 0 0 0 0 0 0 1.8488 -3.7659 1.8624 H 0 0 0 0 0 0 0.7384 -3.2954 -0.3200 H 0 0 0 0 0 0 2.3094 -2.5386 -0.2314 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 10 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 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 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03309004 > -42.7846 > 8.22673e-05 > 1 > ZINC03309004-867 $$$$ ZINC03309013 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.4558 1.4324 2.6913 C 0 0 0 0 0 0 -2.0145 1.0337 1.2807 C 0 0 1 0 0 0 -2.1360 -0.0455 1.1689 H 0 0 0 0 0 0 -2.8150 1.7660 0.1873 C 0 0 0 0 0 0 -2.2776 1.4052 -1.1308 N 0 0 0 0 0 0 -0.8467 1.7171 -1.2320 C 0 0 0 0 0 0 -0.0845 0.9897 -0.1094 C 0 0 2 0 0 0 -0.1827 -0.0901 -0.2372 H 0 0 0 0 0 0 -0.6379 1.3662 1.1473 O 0 0 0 0 0 0 1.4040 1.3464 -0.0905 C 0 0 0 0 0 0 -2.9468 0.7446 -2.1050 C 0 0 0 0 0 0 -2.3986 0.4091 -3.1560 O 0 0 0 0 0 0 -4.4309 0.4065 -1.8952 C 0 0 0 0 0 0 -4.9522 -0.2538 -3.0415 O 0 0 0 0 0 0 -6.2303 -0.6475 -3.0568 C 0 0 0 0 0 0 -7.0031 -0.4697 -2.1138 O 0 0 0 0 0 0 -6.6195 -1.3201 -4.3257 C 0 0 0 0 0 0 -5.6925 -1.5125 -5.3815 C 0 0 0 0 0 0 -6.1023 -2.1463 -6.5684 C 0 0 0 0 0 0 -7.4245 -2.5936 -6.7132 C 0 0 0 0 0 0 -8.3455 -2.4285 -5.6649 C 0 0 0 0 0 0 -7.9487 -1.7833 -4.4789 C 0 0 0 0 0 0 -9.6106 -2.9197 -5.8049 O 0 0 0 0 0 0 -7.8231 -3.1584 -7.8898 O 0 0 0 0 0 0 -5.2500 -2.3362 -7.6103 O 0 0 0 0 0 0 -3.5049 1.1906 2.8622 H 0 0 0 0 0 0 -1.8671 0.9060 3.4430 H 0 0 0 0 0 0 -2.3239 2.5017 2.8584 H 0 0 0 0 0 0 -2.7152 2.8449 0.3167 H 0 0 0 0 0 0 -3.8757 1.5522 0.3079 H 0 0 0 0 0 0 -0.7150 2.7959 -1.1393 H 0 0 0 0 0 0 -0.4205 1.4463 -2.1996 H 0 0 0 0 0 0 1.5516 2.4157 0.0627 H 0 0 0 0 0 0 1.9174 0.8220 0.7156 H 0 0 0 0 0 0 1.8874 1.0701 -1.0278 H 0 0 0 0 0 0 -4.5310 -0.2380 -1.0199 H 0 0 0 0 0 0 -4.9884 1.3275 -1.7152 H 0 0 0 0 0 0 -4.6689 -1.1737 -5.2979 H 0 0 0 0 0 0 -8.6658 -1.6545 -3.6800 H 0 0 0 0 0 0 -9.6044 -3.7826 -6.1930 H 0 0 0 0 0 0 -8.7435 -2.9806 -8.0226 H 0 0 0 0 0 0 -5.7437 -2.7852 -8.2861 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 9 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 11 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03309013 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > -32.9341 > 0.000117579 > 1 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > ZINC03309013-868 $$$$ ZINC03309014 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.4859 3.8599 1.2363 C 0 0 0 0 0 0 1.2670 2.9360 1.1732 C 0 0 2 0 0 0 1.3382 2.2248 1.9968 H 0 0 0 0 0 0 1.1836 2.1737 -0.1612 C 0 0 0 0 0 0 -0.0621 1.4008 -0.1977 N 0 0 0 0 0 0 -1.2330 2.2748 -0.0582 C 0 0 0 0 0 0 -1.1458 3.0603 1.2650 C 0 0 2 0 0 0 -1.9178 3.8307 1.2515 H 0 0 0 0 0 0 0.1038 3.7468 1.3357 O 0 0 0 0 0 0 -1.3848 2.1993 2.5171 C 0 0 0 0 0 0 -0.0794 0.0472 -0.2039 C 0 0 0 0 0 0 0.9586 -0.6150 -0.2451 O 0 0 0 0 0 0 -1.4312 -0.6809 -0.1549 C 0 0 0 0 0 0 -1.2325 -2.0887 -0.1655 O 0 0 0 0 0 0 -2.2878 -2.9081 -0.1053 C 0 0 0 0 0 0 -3.4510 -2.5076 -0.0376 O 0 0 0 0 0 0 -1.9119 -4.3476 -0.1273 C 0 0 0 0 0 0 -0.5576 -4.7629 -0.1947 C 0 0 0 0 0 0 -0.2444 -6.1339 -0.2209 C 0 0 0 0 0 0 -1.2656 -7.0954 -0.1772 C 0 0 0 0 0 0 -2.6097 -6.6955 -0.0875 C 0 0 0 0 0 0 -2.9338 -5.3262 -0.0745 C 0 0 0 0 0 0 -3.5834 -7.6462 0.0097 O 0 0 0 0 0 0 -0.9513 -8.4209 -0.2576 O 0 0 0 0 0 0 1.0393 -6.5741 -0.3010 O 0 0 0 0 0 0 2.4546 4.6096 0.4454 H 0 0 0 0 0 0 2.5236 4.3858 2.1904 H 0 0 0 0 0 0 3.4133 3.2966 1.1305 H 0 0 0 0 0 0 2.0717 1.5518 -0.2873 H 0 0 0 0 0 0 1.1897 2.8741 -0.9973 H 0 0 0 0 0 0 -1.2322 2.9784 -0.8922 H 0 0 0 0 0 0 -2.1896 1.7583 -0.1207 H 0 0 0 0 0 0 -1.2951 2.8036 3.4201 H 0 0 0 0 0 0 -2.3873 1.7711 2.5084 H 0 0 0 0 0 0 -0.6784 1.3741 2.6006 H 0 0 0 0 0 0 -1.9621 -0.3901 0.7534 H 0 0 0 0 0 0 -2.0308 -0.3858 -1.0179 H 0 0 0 0 0 0 0.2485 -4.0430 -0.2339 H 0 0 0 0 0 0 -3.9712 -5.0275 -0.0121 H 0 0 0 0 0 0 -3.3343 -8.3349 0.6088 H 0 0 0 0 0 0 -1.6651 -8.8840 -0.6727 H 0 0 0 0 0 0 1.0014 -7.5230 -0.2956 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 9 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 11 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03309014 > 2_R_9_4_1_3 > 7_R_9_6_10_8 > -30.4196 > 6.62717e-05 > 1 > 2_R_9_4_1_3 > 7_R_9_6_10_8 > 2_R_9_4_1_3 > 7_R_9_6_10_8 > ZINC03309014-869 $$$$ ZINC03309015 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.2997 7.5028 4.0712 C 0 0 0 0 0 0 9.6052 6.6933 3.9926 C 0 0 1 0 0 0 10.1575 6.8839 4.9135 H 0 0 0 0 0 0 9.3876 5.1725 3.8749 C 0 0 0 0 0 0 8.8825 4.8404 2.5380 N 0 0 0 0 0 0 9.8071 5.2952 1.4936 C 0 0 0 0 0 0 9.9890 6.8197 1.6095 C 0 0 1 0 0 0 9.0410 7.3199 1.4081 H 0 0 0 0 0 0 10.4365 7.1475 2.9228 O 0 0 0 0 0 0 11.0288 7.3550 0.6218 C 0 0 0 0 0 0 7.6500 4.3185 2.3356 C 0 0 0 0 0 0 6.9039 4.0345 3.2738 O 0 0 0 0 0 0 7.1690 4.0772 0.8967 C 0 0 0 0 0 0 5.8567 3.5298 0.9019 O 0 0 0 0 0 0 5.2469 3.2569 -0.2567 C 0 0 0 0 0 0 5.7650 3.4573 -1.3564 O 0 0 0 0 0 0 3.8828 2.6896 -0.0794 C 0 0 0 0 0 0 3.1250 2.3495 -1.2261 C 0 0 0 0 0 0 1.8296 1.8168 -1.0911 C 0 0 0 0 0 0 1.2928 1.5987 0.1890 C 0 0 0 0 0 0 2.0316 1.9406 1.3320 C 0 0 0 0 0 0 3.3220 2.4862 1.2072 C 0 0 0 0 0 0 1.4636 1.7150 2.5463 O 0 0 0 0 0 0 0.0642 1.0204 0.3250 O 0 0 0 0 0 0 1.0732 1.5290 -2.1895 O 0 0 0 0 0 0 7.7267 7.2227 4.9555 H 0 0 0 0 0 0 8.5103 8.5700 4.1400 H 0 0 0 0 0 0 7.6546 7.3440 3.2082 H 0 0 0 0 0 0 8.7352 4.8267 4.6788 H 0 0 0 0 0 0 10.3357 4.6548 4.0255 H 0 0 0 0 0 0 10.7666 4.7967 1.6398 H 0 0 0 0 0 0 9.4951 5.0370 0.4828 H 0 0 0 0 0 0 12.0065 6.9048 0.7954 H 0 0 0 0 0 0 10.7402 7.1491 -0.4090 H 0 0 0 0 0 0 11.1398 8.4347 0.7260 H 0 0 0 0 0 0 7.8546 3.3892 0.3986 H 0 0 0 0 0 0 7.1715 5.0246 0.3545 H 0 0 0 0 0 0 3.5328 2.5078 -2.2150 H 0 0 0 0 0 0 3.8713 2.7367 2.1044 H 0 0 0 0 0 0 0.6005 1.3556 2.3794 H 0 0 0 0 0 0 -0.0933 0.4501 -0.4141 H 0 0 0 0 0 0 0.1802 1.8219 -2.0796 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 9 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 11 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03309015 > 2_S_9_4_1_3 > 7_S_9_6_10_8 > -30.2564 > 8.59514e-05 > 1 > 2_S_9_4_1_3 > 7_S_9_6_10_8 > 2_S_9_4_1_3 > 7_S_9_6_10_8 > ZINC03309015-870 $$$$ ZINC03309019 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.1992 -3.7885 -0.1364 C 0 0 0 0 0 0 2.8674 -2.4124 -0.1006 C 0 0 0 0 0 0 3.9023 -1.4473 -0.1939 C 0 0 0 0 0 0 5.2388 -1.8628 -0.3339 C 0 0 0 0 0 0 5.5556 -3.2292 -0.3771 C 0 0 0 0 0 0 4.5408 -4.1942 -0.2622 C 0 0 0 0 0 0 4.8763 -5.5167 -0.2513 O 0 0 0 0 0 0 6.8496 -3.6188 -0.5666 O 0 0 0 0 0 0 6.2589 -0.9709 -0.4438 O 0 0 0 0 0 0 1.4397 -2.0168 0.0389 C 0 0 0 0 0 0 0.5146 -2.8249 0.1353 O 0 0 0 0 0 0 1.2607 -0.6915 0.0462 O 0 0 0 0 0 0 -0.0506 -0.1564 0.1748 C 0 0 0 0 0 0 0.0050 1.3806 0.1924 C 0 0 0 0 0 0 1.0973 1.9313 0.3467 O 0 0 0 0 0 0 -1.1436 2.0916 0.0385 N 0 0 0 0 0 0 -2.4764 1.4694 -0.0280 C 0 0 0 0 0 0 -2.9072 1.2065 -1.4833 C 0 0 0 0 0 0 -3.4071 2.4586 -2.2189 C 0 0 0 0 0 0 -2.4105 3.6283 -2.2370 C 0 0 0 0 0 0 -2.1889 4.2515 -0.8477 C 0 0 0 0 0 0 -1.0937 3.5666 -0.0026 C 0 0 0 0 0 0 2.4239 -4.5378 -0.0555 H 0 0 0 0 0 0 3.6854 -0.3882 -0.1662 H 0 0 0 0 0 0 5.6279 -5.6768 0.3006 H 0 0 0 0 0 0 6.8584 -4.4523 -1.0154 H 0 0 0 0 0 0 7.0571 -1.4802 -0.5170 H 0 0 0 0 0 0 -0.5054 -0.5045 1.1038 H 0 0 0 0 0 0 -0.6632 -0.5010 -0.6591 H 0 0 0 0 0 0 -2.5063 0.5373 0.5363 H 0 0 0 0 0 0 -3.2107 2.0986 0.4763 H 0 0 0 0 0 0 -3.7123 0.4703 -1.4838 H 0 0 0 0 0 0 -2.0923 0.7522 -2.0479 H 0 0 0 0 0 0 -4.3478 2.7905 -1.7772 H 0 0 0 0 0 0 -3.6468 2.1842 -3.2472 H 0 0 0 0 0 0 -2.8135 4.3985 -2.8961 H 0 0 0 0 0 0 -1.4607 3.3254 -2.6805 H 0 0 0 0 0 0 -3.1305 4.2897 -0.2989 H 0 0 0 0 0 0 -1.8978 5.2949 -0.9774 H 0 0 0 0 0 0 -1.1218 3.9462 1.0196 H 0 0 0 0 0 0 -0.1362 3.8954 -0.4124 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 10 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 26 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 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 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03309019 > -12.5542 > 3.55331e-05 > 1 > ZINC03309019-871 $$$$ ZINC03309122 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.6632 -0.6012 4.7099 C 0 0 0 0 0 0 -5.1569 0.7015 4.8853 C 0 0 0 0 0 0 -4.0746 1.1356 4.1056 C 0 0 0 0 0 0 -3.5008 0.2741 3.1556 C 0 0 0 0 0 0 -4.0003 -1.0324 2.9734 C 0 0 0 0 0 0 -5.0918 -1.4784 3.7553 C 0 0 0 0 0 0 -5.6292 -2.8411 3.5792 N 0 3 0 0 0 0 -5.1127 -3.5749 2.7408 O 0 0 0 0 0 0 -6.5765 -3.1904 4.2799 O 0 5 0 0 0 0 -2.4316 0.8645 2.4670 N 0 0 0 0 0 0 -1.6736 0.4268 1.4647 C 0 0 0 0 0 0 -1.7374 -0.6833 0.9367 O 0 0 0 0 0 0 -0.8008 1.3578 1.0655 N 0 0 0 0 0 0 0.1579 1.1730 -0.0182 C 0 0 1 0 0 0 0.6696 0.2179 0.1235 H 0 0 0 0 0 0 -0.5225 1.1531 -1.4031 C 0 0 0 0 0 0 0.5537 1.3200 -2.4841 C 0 0 0 0 0 0 1.9095 2.2594 -1.7230 S 0 0 0 0 0 0 1.9149 3.6259 -2.2598 O 0 0 0 0 0 0 3.1177 1.4255 -1.7397 O 0 0 0 0 0 0 1.2191 2.2824 -0.0415 C 0 0 0 0 0 0 -6.4959 -0.9239 5.3153 H 0 0 0 0 0 0 -5.5913 1.3709 5.6125 H 0 0 0 0 0 0 -3.5572 -1.6935 2.2451 H 0 0 0 0 0 0 -2.3356 1.7991 2.8578 H 0 0 0 0 0 0 -0.8307 2.2332 1.5634 H 0 0 0 0 0 0 -1.1040 0.2429 -1.5569 H 0 0 0 0 0 0 -1.2207 1.9889 -1.4694 H 0 0 0 0 0 0 0.2021 1.8502 -3.3668 H 0 0 0 0 0 0 0.9661 0.3584 -2.7847 H 0 0 0 0 0 0 0.7906 3.2724 0.1049 H 0 0 0 0 0 0 2.0253 2.1304 0.6743 H 0 0 0 0 0 0 -3.5666 2.3991 4.2585 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 3 7 1 9 -1 33 -1 M END > ZINC03309122 > 14_S_13_21_16_15 > -104.005 > 0.000102141 > 1 > 14_S_13_21_16_15 > 14_S_13_21_16_15 > ZINC03309122-872 $$$$ ZINC03310466 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 2.6958 -1.5556 5.1664 C 0 0 0 0 0 0 3.8493 -0.9667 4.5844 O 0 0 0 0 0 0 3.6747 0.2009 3.8752 C 0 0 0 0 0 0 4.7114 0.5805 2.9972 C 0 0 0 0 0 0 4.6061 1.7540 2.2239 C 0 0 0 0 0 0 3.4599 2.5617 2.3374 C 0 0 0 0 0 0 2.4262 2.2100 3.2250 C 0 0 0 0 0 0 2.5288 1.0296 3.9877 C 0 0 0 0 0 0 3.3310 4.0637 1.3624 S 0 0 0 0 0 0 4.6823 4.5066 0.9838 O 0 0 0 0 0 0 2.4252 4.9985 2.0505 O 0 0 0 0 0 0 2.5488 3.5692 -0.0695 N 0 0 2 0 0 0 1.1863 3.0743 0.0332 C 0 0 1 0 0 0 0.7517 3.3234 1.0010 H 0 0 0 0 0 0 0.3203 3.6546 -1.0979 C 0 0 0 0 0 0 0.1099 5.1717 -0.9409 C 0 0 0 0 0 0 -0.4389 5.8107 -2.2112 C 0 0 0 0 0 0 -1.5442 5.5206 -2.6529 O 0 0 0 0 0 0 0.3224 6.7127 -2.8173 N 0 0 0 0 0 0 1.2874 1.5539 -0.0691 C 0 0 0 0 0 0 2.4354 1.1198 -0.3385 O 0 0 0 0 0 0 2.3304 -0.9654 6.0074 H 0 0 0 0 0 0 1.8951 -1.6761 4.4346 H 0 0 0 0 0 0 2.9489 -2.5459 5.5440 H 0 0 0 0 0 0 5.5832 -0.0478 2.8970 H 0 0 0 0 0 0 5.3852 2.0318 1.5303 H 0 0 0 0 0 0 1.5500 2.8366 3.2956 H 0 0 0 0 0 0 1.7101 0.7783 4.6430 H 0 0 0 0 0 0 2.9760 2.6616 -0.3524 H 0 0 0 0 0 0 0.7872 3.4289 -2.0580 H 0 0 0 0 0 0 -0.6492 3.1532 -1.1119 H 0 0 0 0 0 0 -0.5806 5.3630 -0.1195 H 0 0 0 0 0 0 1.0480 5.6556 -0.6675 H 0 0 0 0 0 0 1.2445 6.9032 -2.4581 H 0 0 0 0 0 0 -0.0212 7.1273 -3.6664 H 0 0 0 0 0 0 0.2706 0.8763 0.1695 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03310466 > 13_S_12_20_15_14 > -91.7314 > 8.99624e-05 > 1 > 12_S_9_13_29 > 13_S_12_20_15_14 > 12_S_9_13_29 > 13_S_12_20_15_14 > ZINC03310466-873 $$$$ ZINC03310468 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 6.3056 2.1448 2.8611 C 0 0 0 0 0 0 5.8311 0.8071 2.8906 O 0 0 0 0 0 0 4.8434 0.4564 1.9975 C 0 0 0 0 0 0 4.1978 -0.7792 2.2127 C 0 0 0 0 0 0 3.1685 -1.2129 1.3538 C 0 0 0 0 0 0 2.7846 -0.4071 0.2668 C 0 0 0 0 0 0 3.4292 0.8205 0.0261 C 0 0 0 0 0 0 4.4546 1.2542 0.8905 C 0 0 0 0 0 0 1.4535 -0.9429 -0.8035 S 0 0 0 0 0 0 1.4600 -2.4140 -0.8152 O 0 0 0 0 0 0 1.5348 -0.1755 -2.0552 O 0 0 0 0 0 0 0.0755 -0.4419 0.0711 N 0 0 1 0 0 0 -0.2374 0.9761 0.1066 C 0 0 2 0 0 0 0.5431 1.5626 -0.3775 H 0 0 0 0 0 0 -0.4755 1.4594 1.5495 C 0 0 0 0 0 0 0.7765 1.4244 2.4500 C 0 0 0 0 0 0 0.5591 2.0009 3.8504 C 0 0 0 0 0 0 1.4836 2.0537 4.6525 O 0 0 0 0 0 0 -0.6469 2.4496 4.1811 N 0 0 0 0 0 0 -1.5193 1.1460 -0.7063 C 0 0 0 0 0 0 -1.9942 0.0855 -1.1792 O 0 0 0 0 0 0 6.8562 2.3510 1.9427 H 0 0 0 0 0 0 5.4886 2.8610 2.9626 H 0 0 0 0 0 0 6.9875 2.3027 3.6965 H 0 0 0 0 0 0 4.4857 -1.3923 3.0538 H 0 0 0 0 0 0 2.6579 -2.1495 1.5241 H 0 0 0 0 0 0 3.1202 1.4260 -0.8137 H 0 0 0 0 0 0 4.9242 2.2029 0.6829 H 0 0 0 0 0 0 -0.7650 -0.7052 -0.4903 H 0 0 0 0 0 0 -0.8469 2.4848 1.5009 H 0 0 0 0 0 0 -1.2751 0.8632 1.9922 H 0 0 0 0 0 0 1.1209 0.3969 2.5616 H 0 0 0 0 0 0 1.5867 1.9808 1.9797 H 0 0 0 0 0 0 -1.3948 2.4069 3.5038 H 0 0 0 0 0 0 -0.7841 2.8288 5.1020 H 0 0 0 0 0 0 -2.0262 2.2840 -0.7671 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03310468 > 13_R_12_20_15_14 > -90.234 > 8.98725e-05 > 1 > 12_R_9_13_29 > 13_R_12_20_15_14 > 12_R_9_13_29 > 13_R_12_20_15_14 > ZINC03310468-874 $$$$ ZINC03310752 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.0351 -0.1563 -0.3935 C 0 0 0 0 0 0 2.0478 -0.6492 0.6841 C 0 0 1 0 0 0 2.4589 -1.5838 1.0693 H 0 0 0 0 0 0 1.9739 0.3267 1.8759 C 0 0 0 0 0 0 1.2148 1.6163 1.5243 C 0 0 0 0 0 0 -0.1918 1.3071 0.9926 C 0 0 0 0 0 0 -0.1484 0.3411 -0.2083 C 0 0 1 0 0 0 0.3634 0.8358 -1.0364 H 0 0 0 0 0 0 0.6243 -0.9549 0.1477 C 0 0 1 0 0 0 0.0877 -1.4314 0.9703 H 0 0 0 0 0 0 0.6372 -1.9772 -1.0057 C 0 0 0 0 0 0 -1.5051 0.0158 -0.6335 N 0 0 0 0 0 0 -2.2557 0.7346 -1.4781 C 0 0 0 0 0 0 -1.8761 1.7953 -1.9667 O 0 0 0 0 0 0 -3.6407 0.1888 -1.8229 C 0 0 0 0 0 0 -3.9094 -1.5551 -1.3467 S 0 0 0 0 0 0 -5.5515 -1.7474 -1.9442 C 0 0 0 0 0 0 -6.1645 -2.9368 -1.9117 N 0 0 0 0 0 0 -5.7932 -3.8054 -1.5719 H 0 0 0 0 0 0 -7.3599 -2.6646 -2.4373 C 0 0 0 0 0 0 -7.5197 -1.3932 -2.7865 N 0 0 0 0 0 0 -6.3210 -0.7829 -2.4596 N 0 0 0 0 0 0 -8.3112 -3.6496 -2.5837 N 0 0 0 0 0 0 2.6912 0.7533 -0.8849 H 0 0 0 0 0 0 4.0112 0.0584 0.0421 H 0 0 0 0 0 0 3.1939 -0.9080 -1.1664 H 0 0 0 0 0 0 1.4726 -0.1635 2.7119 H 0 0 0 0 0 0 2.9765 0.5691 2.2308 H 0 0 0 0 0 0 1.7707 2.1867 0.7794 H 0 0 0 0 0 0 1.1438 2.2564 2.4043 H 0 0 0 0 0 0 -0.6829 2.2379 0.7043 H 0 0 0 0 0 0 -0.7938 0.8772 1.7942 H 0 0 0 0 0 0 1.0412 -1.5420 -1.9201 H 0 0 0 0 0 0 1.2421 -2.8482 -0.7533 H 0 0 0 0 0 0 -0.3655 -2.3379 -1.2353 H 0 0 0 0 0 0 -1.9064 -0.8519 -0.3102 H 0 0 0 0 0 0 -4.3851 0.8174 -1.3333 H 0 0 0 0 0 0 -3.7921 0.2936 -2.8979 H 0 0 0 0 0 0 -8.1784 -4.6122 -2.3193 H 0 0 0 0 0 0 -9.2036 -3.4033 -2.9888 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 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03310752 > 2_S_9_4_1_3 > 7_S_12_9_6_8 > 9_S_7_2_11_10 > -48.4969 > 9.88014e-05 > 1 > 2_S_9_4_1_3 > 7_S_12_9_6_8 > 9_S_7_2_11_10 > 2_S_9_4_1_3 > 7_S_12_9_6_8 > 9_S_7_2_11_10 > ZINC03310752-875 $$$$ ZINC03313755 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 8.0485 8.3975 0.6292 C 0 0 0 0 0 0 7.0098 9.3032 1.3021 C 0 0 0 0 0 0 5.6557 8.5979 1.1392 C 0 0 0 0 0 0 5.9576 7.1221 0.7998 C 0 0 0 0 0 0 7.2511 7.2673 -0.0274 C 0 0 0 0 0 0 6.2744 6.3402 2.1272 C 0 0 0 0 0 0 5.0669 5.7536 2.8639 C 0 0 0 0 0 0 4.3919 6.4128 3.6538 O 0 0 0 0 0 0 4.7687 4.5008 2.5201 N 0 0 0 0 0 0 3.4168 3.9869 2.5083 C 0 0 0 0 0 0 3.3817 2.6642 1.7216 C 0 0 0 0 0 0 1.5149 2.8860 0.1255 C 0 0 0 0 0 0 0.0749 2.4694 -0.1995 C 0 0 0 0 0 0 -0.0137 1.0487 -0.2324 O 0 0 0 0 0 0 0.3510 0.4388 0.9976 C 0 0 0 0 0 0 1.8100 0.7918 1.3362 C 0 0 0 0 0 0 4.7867 6.5549 -0.0847 C 0 0 0 0 0 0 4.8088 5.0676 -0.4737 C 0 0 0 0 0 0 5.7379 4.3378 -0.0612 O 0 0 0 0 0 0 8.6596 8.9348 -0.0966 H 0 0 0 0 0 0 8.7222 7.9854 1.3815 H 0 0 0 0 0 0 6.9881 10.2957 0.8509 H 0 0 0 0 0 0 7.2516 9.4315 2.3578 H 0 0 0 0 0 0 5.1204 9.0684 0.3130 H 0 0 0 0 0 0 5.0235 8.7066 2.0218 H 0 0 0 0 0 0 7.8172 6.3370 -0.0979 H 0 0 0 0 0 0 7.0086 7.5588 -1.0503 H 0 0 0 0 0 0 6.8164 6.9730 2.8294 H 0 0 0 0 0 0 6.9595 5.5195 1.9105 H 0 0 0 0 0 0 5.3451 4.2071 1.7189 H 0 0 0 0 0 0 2.7809 4.7349 2.0304 H 0 0 0 0 0 0 3.0610 3.8582 3.5312 H 0 0 0 0 0 0 3.8602 1.9010 2.3370 H 0 0 0 0 0 0 3.9757 2.7077 0.8084 H 0 0 0 0 0 0 2.1678 2.5945 -0.7006 H 0 0 0 0 0 0 1.5715 3.9736 0.1904 H 0 0 0 0 0 0 -0.2203 2.8680 -1.1709 H 0 0 0 0 0 0 -0.6238 2.8726 0.5352 H 0 0 0 0 0 0 -0.3258 0.7598 1.7912 H 0 0 0 0 0 0 0.2381 -0.6417 0.9020 H 0 0 0 0 0 0 2.0856 0.3442 2.2924 H 0 0 0 0 0 0 2.4773 0.3682 0.5822 H 0 0 0 0 0 0 3.8397 6.7280 0.4261 H 0 0 0 0 0 0 4.7155 7.1172 -1.0155 H 0 0 0 0 0 0 1.9936 2.2632 1.3876 N 0 3 0 0 0 0 1.4178 2.6221 2.1341 H 0 0 0 0 0 0 3.7568 4.6185 -0.9768 O 0 5 0 0 0 0 1 5 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 6 1 0 0 0 4 17 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 45 46 1 0 0 0 M CHG 2 45 1 47 -1 M END > ZINC03313755 > -29.8279 > 9.88651e-05 > 1 > ZINC03313755-876 $$$$ ZINC03320848 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.9299 -1.8496 -9.5301 C 0 0 0 0 0 0 -3.8570 -1.8526 -8.5457 N 0 0 0 0 0 0 -2.5705 -1.6227 -8.8386 C 0 0 0 0 0 0 -2.1885 -1.3894 -9.9821 O 0 0 0 0 0 0 -1.5646 -1.6734 -7.6868 C 0 0 0 0 0 0 -2.2258 -1.3800 -6.4598 O 0 0 0 0 0 0 -1.5354 -1.4273 -5.3106 C 0 0 0 0 0 0 -0.3479 -1.7429 -5.2427 O 0 0 0 0 0 0 -2.3605 -1.0681 -4.1235 C 0 0 0 0 0 0 -3.6905 -0.5920 -4.2459 C 0 0 0 0 0 0 -4.4413 -0.2558 -3.1003 C 0 0 0 0 0 0 -3.8723 -0.3932 -1.8193 C 0 0 0 0 0 0 -2.5546 -0.8706 -1.6928 C 0 0 0 0 0 0 -1.7981 -1.2008 -2.8329 C 0 0 0 0 0 0 -1.8153 -1.0243 -0.0678 S 0 0 0 0 0 0 -1.5631 -2.4441 0.2081 O 0 0 0 0 0 0 -2.5727 -0.1906 0.8764 O 0 0 0 0 0 0 -0.2819 -0.2860 -0.2616 N 0 0 1 0 0 0 -0.2307 1.1717 -0.3750 C 0 0 0 0 0 0 -5.8867 -2.0625 -9.0534 H 0 0 0 0 0 0 -4.9999 -0.8778 -10.0216 H 0 0 0 0 0 0 -4.7527 -2.6060 -10.2964 H 0 0 0 0 0 0 -4.0834 -2.0259 -7.5777 H 0 0 0 0 0 0 -0.7679 -0.9505 -7.8724 H 0 0 0 0 0 0 -1.1153 -2.6678 -7.6601 H 0 0 0 0 0 0 -4.1480 -0.4708 -5.2175 H 0 0 0 0 0 0 -5.4531 0.1101 -3.2031 H 0 0 0 0 0 0 -4.4354 -0.1365 -0.9333 H 0 0 0 0 0 0 -0.7861 -1.5586 -2.7009 H 0 0 0 0 0 0 0.3355 -0.6395 0.4677 H 0 0 0 0 0 0 0.7946 1.5014 -0.5423 H 0 0 0 0 0 0 -0.8467 1.5108 -1.2085 H 0 0 0 0 0 0 -0.6024 1.6346 0.5407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03320848 > -29.0236 > 7.90124e-05 > 1 > 18_R_15_19_30 > 18_R_15_19_30 > ZINC03320848-877 $$$$ ZINC03322352 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.3892 0.7078 -2.4682 C 0 0 0 0 0 0 -1.8182 0.0509 -1.2856 O 0 0 0 0 0 0 -0.9310 -0.7782 -0.6313 C 0 0 0 0 0 0 0.4314 -0.9154 -0.9880 C 0 0 0 0 0 0 1.2736 -1.7771 -0.2599 C 0 0 0 0 0 0 0.7788 -2.5129 0.8407 C 0 0 0 0 0 0 -0.5822 -2.3759 1.1941 C 0 0 0 0 0 0 -1.4365 -1.5223 0.4567 C 0 0 0 0 0 0 -2.8095 -1.3277 0.7547 N 0 0 0 0 0 0 -3.6678 -2.1133 1.4237 C 0 0 0 0 0 0 -3.3489 -3.1482 2.0057 O 0 0 0 0 0 0 -5.1151 -1.6251 1.4711 C 0 0 0 0 0 0 -5.7339 -1.4435 0.0605 C 0 0 1 0 0 0 -5.2550 -2.1424 -0.6273 H 0 0 0 0 0 0 -7.2178 -1.8719 0.0104 C 0 0 0 0 0 0 -7.5572 -2.9272 0.5400 O 0 0 0 0 0 0 -8.1112 -1.1270 -0.6466 N 0 0 0 0 0 0 -7.9492 0.1438 -1.3430 C 0 0 1 0 0 0 -8.1557 0.9693 -0.6623 H 0 0 0 0 0 0 -6.5447 0.2660 -1.9580 C 0 0 0 0 0 0 -5.3526 0.2238 -0.5916 S 0 0 0 0 0 0 -9.0146 0.1493 -2.4512 C 0 0 0 0 0 0 -9.9675 -0.6557 -2.3218 O 0 0 0 0 0 0 1.6724 -3.4029 1.6098 N 0 3 0 0 0 0 2.8326 -3.5256 1.2270 O 0 0 0 0 0 0 1.2237 -3.9719 2.5990 O 0 5 0 0 0 0 -2.2255 1.2657 -2.8900 H 0 0 0 0 0 0 -0.5891 1.4192 -2.2607 H 0 0 0 0 0 0 -1.0550 -0.0056 -3.2228 H 0 0 0 0 0 0 0.8551 -0.3669 -1.8149 H 0 0 0 0 0 0 2.3113 -1.8678 -0.5464 H 0 0 0 0 0 0 -0.9565 -2.9317 2.0407 H 0 0 0 0 0 0 -3.2346 -0.5477 0.2653 H 0 0 0 0 0 0 -5.6759 -2.3506 2.0623 H 0 0 0 0 0 0 -5.1642 -0.6926 2.0328 H 0 0 0 0 0 0 -9.0405 -1.4919 -0.8493 H 0 0 0 0 0 0 -6.4418 1.2098 -2.4954 H 0 0 0 0 0 0 -6.3494 -0.5367 -2.6705 H 0 0 0 0 0 0 -8.8607 0.9458 -3.4002 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 21 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 36 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 37 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 3 24 1 26 -1 39 -1 M END > ZINC03322352 > 13_S_21_15_12_14 > 18_R_17_20_22_19 > -28.305 > 0.000114589 > 1 > 13_S_21_15_12_14 > 18_R_17_20_22_19 > 13_S_21_15_12_14 > 18_R_17_20_22_19 > ZINC03322352-878 $$$$ ZINC03325146 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 0.7327 3.2353 -2.4687 C 0 0 0 0 0 0 0.3708 3.5791 -1.0089 C 0 0 0 0 0 0 -1.1068 3.2528 -0.7281 C 0 0 0 0 0 0 1.3357 2.9625 0.0438 C 0 0 1 0 0 0 0.9882 3.2262 1.0426 H 0 0 0 0 0 0 1.4587 1.4349 -0.0193 C 0 0 0 0 0 0 2.5549 1.0150 -0.4687 O 0 0 0 0 0 0 2.6797 3.4726 -0.1565 N 0 0 1 0 0 0 3.5785 3.9318 1.2194 S 0 0 0 0 0 0 4.9013 4.3691 0.7456 O 0 0 0 0 0 0 2.7420 4.8578 2.0011 O 0 0 0 0 0 0 3.7750 2.4116 2.1528 C 0 0 0 0 0 0 2.8660 2.0968 3.1810 C 0 0 0 0 0 0 3.0247 0.9022 3.9113 C 0 0 0 0 0 0 4.0990 0.0299 3.6227 C 0 0 0 0 0 0 5.0084 0.3570 2.5930 C 0 0 0 0 0 0 4.8476 1.5492 1.8584 C 0 0 0 0 0 0 4.2618 -1.2646 4.3981 C 0 0 0 0 0 0 4.2038 -1.0306 5.8328 N 0 0 0 0 0 0 4.4426 -1.9618 6.7595 C 0 0 0 0 0 0 4.7459 -3.1198 6.4873 O 0 0 0 0 0 0 4.3261 -1.5243 8.2124 C 0 0 0 0 0 0 0.0819 3.7549 -3.1707 H 0 0 0 0 0 0 1.7596 3.5206 -2.6978 H 0 0 0 0 0 0 0.6412 2.1650 -2.6578 H 0 0 0 0 0 0 0.4684 4.6605 -0.9092 H 0 0 0 0 0 0 -1.3792 3.5249 0.2915 H 0 0 0 0 0 0 -1.7686 3.7898 -1.4066 H 0 0 0 0 0 0 -1.3033 2.1859 -0.8442 H 0 0 0 0 0 0 3.0885 2.5814 -0.5047 H 0 0 0 0 0 0 2.0368 2.7596 3.3781 H 0 0 0 0 0 0 2.2997 0.6476 4.6699 H 0 0 0 0 0 0 5.8200 -0.3105 2.3448 H 0 0 0 0 0 0 5.5206 1.7997 1.0520 H 0 0 0 0 0 0 3.4670 -1.9532 4.1058 H 0 0 0 0 0 0 5.2080 -1.7438 4.1399 H 0 0 0 0 0 0 3.9727 -0.0939 6.1223 H 0 0 0 0 0 0 5.0335 -0.7238 8.4282 H 0 0 0 0 0 0 3.3170 -1.1716 8.4247 H 0 0 0 0 0 0 4.5425 -2.3602 8.8781 H 0 0 0 0 0 0 0.5381 0.7400 0.4525 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03325146 > 4_S_8_6_2_5 > -76.0233 > 9.79162e-05 > 1 > 4_S_8_6_2_5 > 8_S_9_4_30 > 4_S_8_6_2_5 > 8_S_9_4_30 > ZINC03325146-879 $$$$ ZINC03325148 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 0.2730 3.3315 1.3362 C 0 0 0 0 0 0 -0.0649 1.8395 1.1700 C 0 0 0 0 0 0 -1.3664 1.4880 1.9176 C 0 0 0 0 0 0 -0.0458 1.3642 -0.3132 C 0 0 2 0 0 0 0.8623 1.7234 -0.7972 H 0 0 0 0 0 0 -1.2115 1.8536 -1.1824 C 0 0 0 0 0 0 -1.9126 0.9415 -1.6872 O 0 0 0 0 0 0 -0.0871 -0.0858 -0.3705 N 0 0 2 0 0 0 1.2401 -0.9018 -1.0564 S 0 0 0 0 0 0 0.9434 -2.3423 -1.0219 O 0 0 0 0 0 0 1.6236 -0.2380 -2.3113 O 0 0 0 0 0 0 2.5120 -0.5881 0.1629 C 0 0 0 0 0 0 3.5444 0.3291 -0.1117 C 0 0 0 0 0 0 4.5307 0.5806 0.8630 C 0 0 0 0 0 0 4.4846 -0.0852 2.1090 C 0 0 0 0 0 0 3.4396 -0.9966 2.3786 C 0 0 0 0 0 0 2.4522 -1.2478 1.4045 C 0 0 0 0 0 0 5.5544 0.1788 3.1526 C 0 0 0 0 0 0 6.8860 -0.0214 2.6042 N 0 0 0 0 0 0 8.0141 0.1987 3.2843 C 0 0 0 0 0 0 8.0271 0.5941 4.4464 O 0 0 0 0 0 0 9.3204 -0.0667 2.5504 C 0 0 0 0 0 0 -0.5107 3.9633 0.9160 H 0 0 0 0 0 0 0.3846 3.5983 2.3864 H 0 0 0 0 0 0 1.2025 3.5817 0.8254 H 0 0 0 0 0 0 0.7352 1.2975 1.6734 H 0 0 0 0 0 0 -1.5833 0.4218 1.8505 H 0 0 0 0 0 0 -1.3016 1.7488 2.9731 H 0 0 0 0 0 0 -2.2187 2.0210 1.4936 H 0 0 0 0 0 0 -0.9067 -0.1388 -1.0143 H 0 0 0 0 0 0 3.5626 0.8389 -1.0645 H 0 0 0 0 0 0 5.3147 1.2937 0.6526 H 0 0 0 0 0 0 3.3867 -1.5067 3.3295 H 0 0 0 0 0 0 1.6396 -1.9352 1.5929 H 0 0 0 0 0 0 5.4527 1.2049 3.5114 H 0 0 0 0 0 0 5.4159 -0.4740 4.0164 H 0 0 0 0 0 0 6.9403 -0.3585 1.6558 H 0 0 0 0 0 0 9.3986 0.5673 1.6674 H 0 0 0 0 0 0 10.1698 0.1472 3.1997 H 0 0 0 0 0 0 9.3811 -1.1105 2.2427 H 0 0 0 0 0 0 -1.3719 3.0801 -1.3417 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03325148 > 4_R_8_6_2_5 > -67.8248 > 0.000134991 > 1 > 4_R_8_6_2_5 > 8_R_9_4_30 > 4_R_8_6_2_5 > 8_R_9_4_30 > ZINC03325148-880 $$$$ ZINC03325751 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 6.9902 -5.3342 -0.0933 C 0 0 0 0 0 0 5.5934 -5.0969 -0.0787 O 0 0 0 0 0 0 5.1494 -3.8369 -0.0679 C 0 0 0 0 0 0 5.8560 -2.8253 -0.0693 O 0 0 0 0 0 0 3.6252 -3.7497 -0.0529 C 0 0 0 0 0 0 3.2211 -2.3520 -0.0417 N 0 0 0 0 0 0 1.9506 -1.9459 -0.0272 C 0 0 0 0 0 0 1.0154 -2.7430 -0.0223 O 0 0 0 0 0 0 1.7132 -0.4366 -0.0169 C 0 0 0 0 0 0 -0.0375 0.0493 0.0002 S 0 0 0 0 0 0 0.1341 1.8492 0.0088 C 0 0 0 0 0 0 -1.1222 2.4562 0.0227 N 0 0 0 0 0 0 -1.9462 1.8784 0.0264 H 0 0 0 0 0 0 -1.3139 3.7904 0.0318 C 0 0 0 0 0 0 -2.4473 4.2639 0.0439 O 0 0 0 0 0 0 -0.0838 4.5830 0.0260 C 0 0 0 0 0 0 1.1134 3.9538 0.0125 C 0 0 0 0 0 0 1.2186 2.5638 0.0038 N 0 0 0 0 0 0 2.3416 4.5774 0.0057 N 0 0 0 0 0 0 7.4497 -4.8978 -0.9812 H 0 0 0 0 0 0 7.4665 -4.9070 0.7902 H 0 0 0 0 0 0 7.1854 -6.4065 -0.1007 H 0 0 0 0 0 0 3.2360 -4.2589 0.8295 H 0 0 0 0 0 0 3.2192 -4.2495 -0.9331 H 0 0 0 0 0 0 3.9797 -1.6828 -0.0455 H 0 0 0 0 0 0 2.1855 0.0010 -0.8967 H 0 0 0 0 0 0 2.2001 -0.0087 0.8597 H 0 0 0 0 0 0 -0.1533 5.6605 0.0326 H 0 0 0 0 0 0 3.1990 4.0444 -0.0044 H 0 0 0 0 0 0 2.4437 5.5823 0.0104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03325751 > -57.944 > 0.000163483 > 1 > ZINC03325751-881 $$$$ ZINC03325751 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 5.5159 -5.7506 -1.6669 C 0 0 0 0 0 0 5.2760 -5.0045 -0.4866 O 0 0 0 0 0 0 4.5851 -3.8631 -0.5715 C 0 0 0 0 0 0 4.1223 -3.3817 -1.6082 O 0 0 0 0 0 0 4.4126 -3.1805 0.7833 C 0 0 0 0 0 0 3.6556 -1.9499 0.6207 N 0 0 0 0 0 0 3.3369 -1.1236 1.6183 C 0 0 0 0 0 0 3.6682 -1.3472 2.7796 O 0 0 0 0 0 0 2.5360 0.1312 1.2833 C 0 0 0 0 0 0 2.1214 0.3209 -0.4820 S 0 0 0 0 0 0 1.2162 1.8518 -0.4706 C 0 0 0 0 0 0 0.7759 2.2532 -1.6529 N 0 0 0 0 0 0 -0.8467 4.6541 -2.8213 H 0 0 0 0 0 0 0.0914 3.4007 -1.6797 C 0 0 0 0 0 0 -0.3753 3.8415 -2.8801 O 0 0 0 0 0 0 -0.1488 4.1429 -0.5146 C 0 0 0 0 0 0 0.3708 3.6075 0.6673 C 0 0 0 0 0 0 1.0534 2.4644 0.6983 N 0 0 0 0 0 0 0.2078 4.2212 1.8392 N 0 0 0 0 0 0 4.5773 -6.0568 -2.1309 H 0 0 0 0 0 0 6.0850 -5.1635 -2.3890 H 0 0 0 0 0 0 6.0879 -6.6477 -1.4305 H 0 0 0 0 0 0 5.3913 -2.9612 1.2110 H 0 0 0 0 0 0 3.8912 -3.8501 1.4679 H 0 0 0 0 0 0 3.3583 -1.7202 -0.3210 H 0 0 0 0 0 0 3.1083 0.9995 1.6105 H 0 0 0 0 0 0 1.6149 0.1146 1.8662 H 0 0 0 0 0 0 -0.6996 5.0701 -0.5226 H 0 0 0 0 0 0 0.5961 3.8069 2.6731 H 0 0 0 0 0 0 -0.2899 5.0906 1.9405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03325751 > -184.163 > 0.000115212 > 1 > ZINC03325751-882 $$$$ ZINC03325871 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.2868 4.4608 -0.7439 C 0 0 0 0 0 0 0.5693 3.9290 0.4671 C 0 0 0 0 0 0 0.9641 2.6008 0.6177 N 0 0 0 0 0 0 1.0630 1.8480 -0.4348 C 0 0 0 0 0 0 0.7801 2.3541 -1.7043 N 0 0 0 0 0 0 0.8590 1.7517 -2.5060 H 0 0 0 0 0 0 0.3944 3.6242 -1.9397 C 0 0 0 0 0 0 0.1621 4.0077 -3.0832 O 0 0 0 0 0 0 1.5510 0.1083 -0.5427 S 0 0 0 0 0 0 1.8166 -0.2583 1.2201 C 0 0 0 0 0 0 2.2783 -1.6861 1.5026 C 0 0 0 0 0 0 1.9775 -2.2278 2.5627 O 0 0 0 0 0 0 3.0234 -2.2965 0.5719 N 0 0 0 0 0 0 3.5436 -3.6503 0.7057 C 0 0 0 0 0 0 4.3127 -4.0660 -0.5584 C 0 0 0 0 0 0 4.8237 -5.4954 -0.4924 C 0 0 0 0 0 0 4.2791 -6.4801 -1.2335 C 0 0 0 0 0 0 4.7741 -7.9156 -1.2419 C 0 0 0 0 0 0 6.1701 -8.0562 -0.6129 C 0 0 0 0 0 0 6.2763 -7.2394 0.6804 C 0 0 0 0 0 0 6.0169 -5.7438 0.4243 C 0 0 0 0 0 0 0.5082 4.6007 1.6679 N 0 0 0 0 0 0 -0.0178 5.4915 -0.8488 H 0 0 0 0 0 0 2.5582 0.4312 1.6239 H 0 0 0 0 0 0 0.8873 -0.0753 1.7610 H 0 0 0 0 0 0 3.2193 -1.7897 -0.2778 H 0 0 0 0 0 0 4.1860 -3.6963 1.5863 H 0 0 0 0 0 0 2.7150 -4.3388 0.8838 H 0 0 0 0 0 0 3.6622 -3.9623 -1.4282 H 0 0 0 0 0 0 5.1615 -3.4019 -0.7269 H 0 0 0 0 0 0 3.4285 -6.2708 -1.8665 H 0 0 0 0 0 0 4.0514 -8.5249 -0.6980 H 0 0 0 0 0 0 4.7912 -8.2851 -2.2678 H 0 0 0 0 0 0 6.3886 -9.1072 -0.4195 H 0 0 0 0 0 0 6.9262 -7.7097 -1.3191 H 0 0 0 0 0 0 5.5491 -7.6158 1.4015 H 0 0 0 0 0 0 7.2580 -7.3746 1.1359 H 0 0 0 0 0 0 6.8942 -5.2898 -0.0380 H 0 0 0 0 0 0 5.8725 -5.2399 1.3796 H 0 0 0 0 0 0 0.7007 4.1281 2.5397 H 0 0 0 0 0 0 0.2047 5.5611 1.7427 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 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 21 1 0 0 0 16 17 2 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03325871 > -34.4093 > 7.18776e-05 > 1 > ZINC03325871-883 $$$$ ZINC03325871 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.1548 4.4087 -0.5966 C 0 0 0 0 0 0 0.8708 3.8271 0.3886 C 0 0 0 0 0 0 1.2193 2.4933 0.2573 N 0 0 0 0 0 0 0.8307 1.7802 -0.8747 C 0 0 0 0 0 0 0.1427 2.3004 -1.8443 N 0 0 0 0 0 0 1.7552 2.0661 0.9925 H 0 0 0 0 0 0 -0.2471 3.6443 -1.7839 C 0 0 0 0 0 0 -0.8991 4.1691 -2.6842 O 0 0 0 0 0 0 1.3841 0.0410 -0.8618 S 0 0 0 0 0 0 2.2773 -0.1460 0.7168 C 0 0 0 0 0 0 2.8495 -1.5406 0.9737 C 0 0 0 0 0 0 3.4964 -1.7405 1.9980 O 0 0 0 0 0 0 2.6215 -2.4987 0.0651 N 0 0 0 0 0 0 3.0949 -3.8747 0.1617 C 0 0 0 0 0 0 4.5357 -4.0089 -0.3615 C 0 0 0 0 0 0 5.0294 -5.4456 -0.3647 C 0 0 0 0 0 0 5.1967 -6.1379 -1.5084 C 0 0 0 0 0 0 5.7271 -7.5592 -1.5759 C 0 0 0 0 0 0 6.3941 -7.9974 -0.2615 C 0 0 0 0 0 0 5.5569 -7.5714 0.9506 C 0 0 0 0 0 0 5.3701 -6.0440 0.9959 C 0 0 0 0 0 0 1.2311 4.5784 1.4909 N 0 0 0 0 0 0 -0.1384 5.4465 -0.5353 H 0 0 0 0 0 0 3.1068 0.5610 0.7452 H 0 0 0 0 0 0 1.6041 0.0919 1.5407 H 0 0 0 0 0 0 2.0737 -2.2427 -0.7449 H 0 0 0 0 0 0 3.0203 -4.2186 1.1948 H 0 0 0 0 0 0 2.4275 -4.5088 -0.4229 H 0 0 0 0 0 0 4.5933 -3.6083 -1.3744 H 0 0 0 0 0 0 5.2175 -3.4092 0.2435 H 0 0 0 0 0 0 4.9398 -5.6841 -2.4549 H 0 0 0 0 0 0 4.8932 -8.2200 -1.8154 H 0 0 0 0 0 0 6.4402 -7.6388 -2.3971 H 0 0 0 0 0 0 6.5450 -9.0776 -0.2606 H 0 0 0 0 0 0 7.3857 -7.5481 -0.1875 H 0 0 0 0 0 0 4.5807 -8.0556 0.8992 H 0 0 0 0 0 0 6.0226 -7.9165 1.8745 H 0 0 0 0 0 0 6.2859 -5.5684 1.3491 H 0 0 0 0 0 0 4.5954 -5.8002 1.7224 H 0 0 0 0 0 0 1.7653 4.2255 2.2717 H 0 0 0 0 0 0 0.9666 5.5522 1.5672 H 0 0 0 0 0 0 1 23 1 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 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 21 1 0 0 0 16 17 2 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03325871 > -1.00646 > 0.00011585 > 1 > ZINC03325871-884 $$$$ ZINC03325871 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0030 4.2964 -0.4767 C 0 0 0 0 0 0 0.8319 3.7637 0.5097 C 0 0 0 0 0 0 1.2166 2.4886 0.5121 N 0 0 0 0 0 0 0.7581 1.7408 -0.4866 C 0 0 0 0 0 0 -0.0342 2.1231 -1.4759 N 0 0 0 0 0 0 -1.4620 4.7399 -2.4120 H 0 0 0 0 0 0 -0.4180 3.4034 -1.4748 C 0 0 0 0 0 0 -1.2329 3.8293 -2.4786 O 0 0 0 0 0 0 1.2412 0.0296 -0.5278 S 0 0 0 0 0 0 2.3482 -0.0700 0.9185 C 0 0 0 0 0 0 2.9662 -1.4454 1.1510 C 0 0 0 0 0 0 3.7412 -1.6150 2.0886 O 0 0 0 0 0 0 2.6314 -2.4287 0.3053 N 0 0 0 0 0 0 3.1190 -3.8008 0.3720 C 0 0 0 0 0 0 4.4808 -3.9451 -0.3296 C 0 0 0 0 0 0 4.9765 -5.3807 -0.3642 C 0 0 0 0 0 0 4.9984 -6.0985 -1.5042 C 0 0 0 0 0 0 5.5221 -7.5202 -1.6078 C 0 0 0 0 0 0 6.3549 -7.9271 -0.3808 C 0 0 0 0 0 0 5.6788 -7.4751 0.9193 C 0 0 0 0 0 0 5.4920 -5.9474 0.9542 C 0 0 0 0 0 0 1.2920 4.5135 1.5108 N 0 0 0 0 0 0 -0.3054 5.3316 -0.4643 H 0 0 0 0 0 0 3.1566 0.6517 0.7996 H 0 0 0 0 0 0 1.7939 0.2125 1.8138 H 0 0 0 0 0 0 1.9812 -2.1824 -0.4290 H 0 0 0 0 0 0 3.1803 -4.1185 1.4142 H 0 0 0 0 0 0 2.3841 -4.4493 -0.1059 H 0 0 0 0 0 0 4.4051 -3.5671 -1.3500 H 0 0 0 0 0 0 5.2316 -3.3300 0.1690 H 0 0 0 0 0 0 4.6195 -5.6662 -2.4193 H 0 0 0 0 0 0 4.6672 -8.1874 -1.7228 H 0 0 0 0 0 0 6.1237 -7.6171 -2.5121 H 0 0 0 0 0 0 6.5098 -9.0067 -0.3752 H 0 0 0 0 0 0 7.3454 -7.4742 -0.4451 H 0 0 0 0 0 0 4.7062 -7.9619 1.0050 H 0 0 0 0 0 0 6.2610 -7.7981 1.7830 H 0 0 0 0 0 0 6.4431 -5.4619 1.1761 H 0 0 0 0 0 0 4.8157 -5.6883 1.7684 H 0 0 0 0 0 0 1.8927 4.0969 2.2063 H 0 0 0 0 0 0 1.0693 5.4901 1.6146 H 0 0 0 0 0 0 1 23 1 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 2 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 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 21 1 0 0 0 16 17 2 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03325871 > -159.837 > 8.09444e-05 > 1 > ZINC03325871-885 $$$$ ZINC03326080 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.9419 -0.7804 -2.5666 C 0 0 0 0 0 0 1.3060 0.3654 -3.5297 C 0 0 1 0 0 0 0.6688 0.2517 -4.4086 H 0 0 0 0 0 0 1.0260 1.7682 -2.9515 C 0 0 0 0 0 0 -0.4064 1.9905 -2.5759 C 0 0 0 0 0 0 -1.3864 2.2580 -3.4448 N 0 0 0 0 0 0 -2.5501 2.3718 -2.6889 N 0 0 0 0 0 0 -2.1935 2.1582 -1.4185 C 0 0 0 0 0 0 -0.8770 1.9272 -1.3213 N 0 0 0 0 0 0 -0.1511 1.6585 -0.1387 N 0 0 0 0 0 0 -3.2572 2.1740 -0.0115 S 0 0 0 0 0 0 -4.8563 1.7841 -0.8163 C 0 0 1 0 0 0 -4.9498 2.3987 -1.7122 H 0 0 0 0 0 0 -4.9186 0.3022 -1.2273 C 0 0 0 0 0 0 -6.0696 2.1600 0.0476 C 0 0 0 0 0 0 -7.2075 1.8567 -0.2885 O 0 0 0 0 0 0 -5.8554 2.8249 1.1766 N 0 0 0 0 0 0 2.7517 0.2514 -3.9957 C 0 0 0 0 0 0 3.8134 0.2819 -3.0641 C 0 0 0 0 0 0 5.1478 0.1808 -3.5032 C 0 0 0 0 0 0 5.4298 0.0492 -4.8762 C 0 0 0 0 0 0 4.3764 0.0187 -5.8096 C 0 0 0 0 0 0 3.0418 0.1196 -5.3710 C 0 0 0 0 0 0 -0.1187 -0.7703 -2.3151 H 0 0 0 0 0 0 1.1551 -1.7488 -3.0205 H 0 0 0 0 0 0 1.5035 -0.7202 -1.6344 H 0 0 0 0 0 0 1.2928 2.5228 -3.6922 H 0 0 0 0 0 0 1.6613 1.9601 -2.0873 H 0 0 0 0 0 0 -0.1688 2.5056 0.4117 H 0 0 0 0 0 0 -0.6807 0.9668 0.3740 H 0 0 0 0 0 0 -4.1268 0.0499 -1.9320 H 0 0 0 0 0 0 -4.8216 -0.3528 -0.3613 H 0 0 0 0 0 0 -5.8659 0.0666 -1.7147 H 0 0 0 0 0 0 -4.9050 3.0473 1.4311 H 0 0 0 0 0 0 -6.6447 3.0755 1.7485 H 0 0 0 0 0 0 3.6110 0.3822 -2.0078 H 0 0 0 0 0 0 5.9557 0.2036 -2.7864 H 0 0 0 0 0 0 6.4533 -0.0287 -5.2134 H 0 0 0 0 0 0 4.5916 -0.0822 -6.8636 H 0 0 0 0 0 0 2.2433 0.0955 -6.0989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 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 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03326080 > 2_S_18_4_1_3 > 12_S_11_15_14_13 > -20.7388 > 0.000144926 > 1 > 2_S_18_4_1_3 > 12_S_11_15_14_13 > 2_S_18_4_1_3 > 12_S_11_15_14_13 > ZINC03326080-886 $$$$ ZINC03326082 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.8369 3.0217 1.3435 C 0 0 0 0 0 0 3.6747 2.3562 -0.0360 C 0 0 2 0 0 0 4.5377 1.7030 -0.1744 H 0 0 0 0 0 0 3.6757 3.3608 -1.2077 C 0 0 0 0 0 0 4.9323 4.1671 -1.3162 C 0 0 0 0 0 0 5.1105 5.3854 -0.7951 N 0 0 0 0 0 0 6.4204 5.7459 -1.1005 N 0 0 0 0 0 0 6.9451 4.7159 -1.7722 C 0 0 0 0 0 0 6.0466 3.7329 -1.9217 N 0 0 0 0 0 0 6.2469 2.4934 -2.5700 N 0 0 0 0 0 0 8.5851 4.6027 -2.4118 S 0 0 0 0 0 0 9.4395 5.7946 -1.3135 C 0 0 1 0 0 0 8.8273 6.6939 -1.2386 H 0 0 0 0 0 0 9.6263 5.2074 0.0969 C 0 0 0 0 0 0 10.7819 6.2784 -1.8825 C 0 0 0 0 0 0 11.5324 6.9877 -1.2241 O 0 0 0 0 0 0 11.1137 5.9063 -3.1128 N 0 0 0 0 0 0 2.4304 1.4788 -0.0777 C 0 0 0 0 0 0 1.1497 2.0362 0.1345 C 0 0 0 0 0 0 0.0028 1.2202 0.0889 C 0 0 0 0 0 0 0.1280 -0.1580 -0.1695 C 0 0 0 0 0 0 1.4014 -0.7196 -0.3819 C 0 0 0 0 0 0 2.5489 0.0959 -0.3364 C 0 0 0 0 0 0 3.0302 3.7250 1.5506 H 0 0 0 0 0 0 3.8374 2.2746 2.1377 H 0 0 0 0 0 0 4.7757 3.5713 1.4168 H 0 0 0 0 0 0 3.5244 2.8307 -2.1485 H 0 0 0 0 0 0 2.8367 4.0506 -1.1131 H 0 0 0 0 0 0 6.1875 2.6704 -3.5629 H 0 0 0 0 0 0 7.2013 2.2197 -2.3787 H 0 0 0 0 0 0 10.2285 4.2991 0.0705 H 0 0 0 0 0 0 10.1275 5.9166 0.7573 H 0 0 0 0 0 0 8.6694 4.9647 0.5580 H 0 0 0 0 0 0 10.4791 5.3107 -3.6230 H 0 0 0 0 0 0 11.9914 6.2188 -3.4934 H 0 0 0 0 0 0 1.0397 3.0921 0.3351 H 0 0 0 0 0 0 -0.9738 1.6522 0.2537 H 0 0 0 0 0 0 -0.7520 -0.7840 -0.2033 H 0 0 0 0 0 0 1.4982 -1.7774 -0.5790 H 0 0 0 0 0 0 3.5196 -0.3491 -0.5009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 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 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03326082 > 2_R_18_4_1_3 > 12_S_11_15_14_13 > -20.5318 > 5.25432e-05 > 1 > 2_R_18_4_1_3 > 12_S_11_15_14_13 > 2_R_18_4_1_3 > 12_S_11_15_14_13 > ZINC03326082-887 $$$$ ZINC03326084 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.1934 3.0090 1.5471 C 0 0 0 0 0 0 -0.8968 1.5077 1.3710 C 0 0 1 0 0 0 -1.8587 0.9923 1.3921 H 0 0 0 0 0 0 -0.2345 1.1655 0.0201 C 0 0 0 0 0 0 -1.0533 1.5591 -1.1703 C 0 0 0 0 0 0 -2.1083 0.8759 -1.6253 N 0 0 0 0 0 0 -2.5840 1.5890 -2.7224 N 0 0 0 0 0 0 -1.7820 2.6501 -2.8561 C 0 0 0 0 0 0 -0.8329 2.6564 -1.9096 N 0 0 0 0 0 0 0.1811 3.6256 -1.7361 N 0 0 0 0 0 0 -1.9088 3.9193 -4.0752 S 0 0 0 0 0 0 -2.8918 3.0458 -5.3512 C 0 0 2 0 0 0 -3.7108 2.5223 -4.8569 H 0 0 0 0 0 0 -2.0295 2.0152 -6.1014 C 0 0 0 0 0 0 -3.5764 4.0019 -6.3397 C 0 0 0 0 0 0 -4.1880 3.5785 -7.3126 O 0 0 0 0 0 0 -3.4879 5.3073 -6.1154 N 0 0 0 0 0 0 -0.0666 0.9734 2.5310 C 0 0 0 0 0 0 1.2109 1.5088 2.8093 C 0 0 0 0 0 0 1.9744 1.0061 3.8807 C 0 0 0 0 0 0 1.4667 -0.0353 4.6804 C 0 0 0 0 0 0 0.1947 -0.5736 4.4078 C 0 0 0 0 0 0 -0.5694 -0.0711 3.3367 C 0 0 0 0 0 0 -1.8771 3.3744 0.7809 H 0 0 0 0 0 0 -1.6622 3.1991 2.5132 H 0 0 0 0 0 0 -0.2858 3.6102 1.4946 H 0 0 0 0 0 0 -0.0679 0.0893 -0.0367 H 0 0 0 0 0 0 0.7514 1.6244 -0.0504 H 0 0 0 0 0 0 0.7877 3.5584 -2.5415 H 0 0 0 0 0 0 -0.2707 4.5283 -1.7866 H 0 0 0 0 0 0 -1.6285 1.2618 -5.4241 H 0 0 0 0 0 0 -2.6128 1.4866 -6.8568 H 0 0 0 0 0 0 -1.1913 2.4944 -6.6076 H 0 0 0 0 0 0 -2.9654 5.6231 -5.3125 H 0 0 0 0 0 0 -3.9334 5.9406 -6.7584 H 0 0 0 0 0 0 1.6123 2.3082 2.2038 H 0 0 0 0 0 0 2.9503 1.4200 4.0897 H 0 0 0 0 0 0 2.0521 -0.4210 5.5025 H 0 0 0 0 0 0 -0.1959 -1.3729 5.0208 H 0 0 0 0 0 0 -1.5438 -0.4945 3.1386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 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 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03326084 > 2_S_18_4_1_3 > 12_R_11_15_14_13 > -20.692 > 8.88726e-05 > 1 > 2_S_18_4_1_3 > 12_R_11_15_14_13 > 2_S_18_4_1_3 > 12_R_11_15_14_13 > ZINC03326084-888 $$$$ ZINC03326085 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.5999 3.1222 1.4637 C 0 0 0 0 0 0 3.6166 2.3307 0.1427 C 0 0 2 0 0 0 4.4811 1.6663 0.1835 H 0 0 0 0 0 0 3.7896 3.2214 -1.1058 C 0 0 0 0 0 0 5.0619 4.0104 -1.1186 C 0 0 0 0 0 0 5.1878 5.2714 -0.6926 N 0 0 0 0 0 0 6.5322 5.5977 -0.8511 N 0 0 0 0 0 0 7.1241 4.5118 -1.3588 C 0 0 0 0 0 0 6.2398 3.5190 -1.5282 N 0 0 0 0 0 0 6.5048 2.2251 -2.0306 N 0 0 0 0 0 0 8.8337 4.3313 -1.7560 S 0 0 0 0 0 0 9.3181 6.0917 -1.9105 C 0 0 2 0 0 0 8.8892 6.6421 -1.0725 H 0 0 0 0 0 0 8.7858 6.6966 -3.2217 C 0 0 0 0 0 0 10.8339 6.3096 -1.7888 C 0 0 0 0 0 0 11.3343 7.4116 -1.9757 O 0 0 0 0 0 0 11.5956 5.2683 -1.4758 N 0 0 0 0 0 0 2.3771 1.4549 0.0136 C 0 0 0 0 0 0 1.0874 2.0313 -0.0026 C 0 0 0 0 0 0 -0.0541 1.2162 -0.1280 C 0 0 0 0 0 0 0.0855 -0.1802 -0.2384 C 0 0 0 0 0 0 1.3679 -0.7609 -0.2230 C 0 0 0 0 0 0 2.5101 0.0537 -0.0976 C 0 0 0 0 0 0 4.5276 3.6754 1.6125 H 0 0 0 0 0 0 2.7824 3.8426 1.4934 H 0 0 0 0 0 0 3.4830 2.4527 2.3164 H 0 0 0 0 0 0 3.7572 2.6061 -2.0054 H 0 0 0 0 0 0 2.9563 3.9193 -1.1890 H 0 0 0 0 0 0 6.5442 2.3054 -3.0370 H 0 0 0 0 0 0 7.4359 1.9817 -1.7209 H 0 0 0 0 0 0 9.0640 7.7475 -3.3140 H 0 0 0 0 0 0 9.1854 6.1722 -4.0899 H 0 0 0 0 0 0 7.6983 6.6497 -3.2701 H 0 0 0 0 0 0 11.1533 4.3716 -1.3418 H 0 0 0 0 0 0 12.5897 5.4023 -1.3942 H 0 0 0 0 0 0 0.9661 3.1016 0.0826 H 0 0 0 0 0 0 -1.0378 1.6630 -0.1381 H 0 0 0 0 0 0 -0.7905 -0.8054 -0.3336 H 0 0 0 0 0 0 1.4756 -1.8327 -0.3065 H 0 0 0 0 0 0 3.4877 -0.4061 -0.0869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 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 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03326085 > 2_R_18_4_1_3 > 12_R_11_15_14_13 > -20.4895 > 6.80715e-05 > 1 > 2_R_18_4_1_3 > 12_R_11_15_14_13 > 2_R_18_4_1_3 > 12_R_11_15_14_13 > ZINC03326085-889 $$$$ ZINC03328038 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 0.9863 5.8305 0.0916 C 0 0 0 0 0 0 1.1492 4.3459 0.4331 C 0 0 0 0 0 0 0.9940 3.4426 -0.8028 C 0 0 0 0 0 0 1.1056 2.0270 -0.4847 N 0 0 0 0 0 0 0.0195 1.2315 -0.1112 C 0 0 0 0 0 0 0.1498 -0.1174 0.1387 C 0 0 0 0 0 0 1.4811 -0.7440 0.0214 C 0 0 0 0 0 0 1.6837 -1.9473 0.2005 O 0 0 0 0 0 0 2.5461 0.1142 -0.3120 N 0 0 0 0 0 0 2.4102 1.4864 -0.5545 C 0 0 0 0 0 0 3.3948 2.1806 -0.8160 O 0 0 0 0 0 0 3.8922 -0.4210 -0.4221 C 0 0 0 0 0 0 -1.0432 -0.9346 0.5745 C 0 0 0 0 0 0 -2.2043 -0.6364 0.2660 O 0 0 0 0 0 0 -0.8598 -2.1654 1.5047 C 0 0 1 0 0 0 -0.1903 -2.8951 1.0542 H 0 0 0 0 0 0 -0.3495 -1.7354 2.8958 C 0 0 0 0 0 0 -2.2183 -4.1680 2.2118 C 0 0 0 0 0 0 -3.4759 -4.8920 1.7167 C 0 0 0 0 0 0 -3.5630 -4.6429 0.3234 O 0 0 0 0 0 0 -1.1876 1.9109 0.0414 N 0 0 0 0 0 0 1.7329 6.1510 -0.6362 H 0 0 0 0 0 0 0.0008 6.0384 -0.3258 H 0 0 0 0 0 0 1.1073 6.4503 0.9807 H 0 0 0 0 0 0 0.4185 4.0699 1.1941 H 0 0 0 0 0 0 2.1325 4.1910 0.8801 H 0 0 0 0 0 0 1.7260 3.6851 -1.5764 H 0 0 0 0 0 0 0.0332 3.5860 -1.2956 H 0 0 0 0 0 0 3.9207 -1.4950 -0.2430 H 0 0 0 0 0 0 4.2430 -0.2099 -1.4343 H 0 0 0 0 0 0 4.5064 0.0938 0.3193 H 0 0 0 0 0 0 -0.2355 -2.5875 3.5664 H 0 0 0 0 0 0 0.6321 -1.2633 2.8311 H 0 0 0 0 0 0 -1.0206 -1.0201 3.3747 H 0 0 0 0 0 0 -1.3384 -4.7336 1.8987 H 0 0 0 0 0 0 -2.1948 -4.1087 3.3012 H 0 0 0 0 0 0 -3.4132 -5.9644 1.9143 H 0 0 0 0 0 0 -4.3750 -4.5198 2.2124 H 0 0 0 0 0 0 -4.2291 -5.2105 -0.0558 H 0 0 0 0 0 0 -2.0669 1.4034 0.0240 H 0 0 0 0 0 0 -1.2621 2.8846 -0.2249 H 0 0 0 0 0 0 -2.1827 -2.8263 1.5990 N 0 3 0 0 0 0 -2.5113 -3.0024 0.6508 H 0 0 0 0 0 0 -2.8622 -2.1971 1.9993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 10 1 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 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 42 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03328038 > 15_R_42_13_17_16 > 28.686 > 6.78821e-05 > 1 > 15_R_42_13_17_16 > 15_R_42_13_17_16 > ZINC03328038-890 $$$$ ZINC03330559 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -5.1219 -5.8145 -5.1699 C 0 0 0 0 0 0 -6.2841 -4.9393 -4.6739 C 0 0 0 0 0 0 -5.9036 -2.7997 -5.8653 C 0 0 0 0 0 0 -4.9186 -1.6196 -5.8973 C 0 0 0 0 0 0 -6.6993 -2.7872 -3.5196 C 0 0 0 0 0 0 -6.2058 -3.0781 -2.0903 C 0 0 0 0 0 0 -6.8205 -2.1549 -1.1409 N 0 0 2 0 0 0 -6.0926 -2.0176 0.4053 S 0 0 0 0 0 0 -5.5489 -3.3481 0.7099 O 0 0 0 0 0 0 -7.0902 -1.3775 1.2677 O 0 0 0 0 0 0 -4.7251 -0.8909 0.1356 C 0 0 0 0 0 0 -4.8689 0.1857 -0.7595 C 0 0 0 0 0 0 -3.7753 1.0413 -1.0001 C 0 0 0 0 0 0 -2.5350 0.8284 -0.3531 C 0 0 0 0 0 0 -2.4112 -0.2500 0.5591 C 0 0 0 0 0 0 -3.5008 -1.1148 0.7927 C 0 0 0 0 0 0 -1.3958 1.7794 -0.6131 C 0 0 0 0 0 0 -1.6030 2.8948 -1.0883 O 0 0 0 0 0 0 -0.1611 1.3139 -0.3779 N 0 0 0 0 0 0 0.9568 2.1027 -0.6464 N 0 0 0 0 0 0 -4.7898 -5.5463 -6.1732 H 0 0 0 0 0 0 -4.2596 -5.7582 -4.5039 H 0 0 0 0 0 0 -5.4253 -6.8622 -5.2093 H 0 0 0 0 0 0 -6.5971 -5.3331 -3.7059 H 0 0 0 0 0 0 -7.1507 -5.0447 -5.3303 H 0 0 0 0 0 0 -5.6169 -3.4848 -6.6643 H 0 0 0 0 0 0 -6.9130 -2.4641 -6.1128 H 0 0 0 0 0 0 -4.9156 -1.1546 -6.8848 H 0 0 0 0 0 0 -5.1726 -0.8359 -5.1831 H 0 0 0 0 0 0 -3.8958 -1.9408 -5.6947 H 0 0 0 0 0 0 -7.7597 -3.0261 -3.6242 H 0 0 0 0 0 0 -6.6207 -1.7112 -3.6826 H 0 0 0 0 0 0 -5.1224 -2.9561 -2.0304 H 0 0 0 0 0 0 -6.4251 -4.1001 -1.7752 H 0 0 0 0 0 0 -7.8149 -2.3255 -0.9817 H 0 0 0 0 0 0 -5.8188 0.3618 -1.2423 H 0 0 0 0 0 0 -3.8913 1.8797 -1.6745 H 0 0 0 0 0 0 -1.4911 -0.4218 1.0992 H 0 0 0 0 0 0 -3.4109 -1.9411 1.4844 H 0 0 0 0 0 0 -0.0181 0.3793 -0.0274 H 0 0 0 0 0 0 0.6710 2.8344 -1.2995 H 0 0 0 0 0 0 1.2516 2.5708 0.2094 H 0 0 0 0 0 0 -5.9010 -3.5046 -4.5526 N 0 3 0 0 0 0 -4.9430 -3.4931 -4.2304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 43 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 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 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03330559 > 33.116 > 9.98887e-05 > 1 > 7_R_8_6_35 > 7_R_8_6_35 > ZINC03330559-891 $$$$ ZINC03331410 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -3.5694 3.2361 4.4680 C 0 0 0 0 0 0 -2.5851 2.7946 3.4045 C 0 0 0 0 0 0 -3.0141 1.9637 2.3469 C 0 0 0 0 0 0 -2.0978 1.5490 1.3598 C 0 0 0 0 0 0 -0.7543 1.9625 1.4375 C 0 0 0 0 0 0 -0.3196 2.7943 2.4872 C 0 0 0 0 0 0 -1.2370 3.2081 3.4740 C 0 0 0 0 0 0 0.3961 1.4574 0.1605 S 0 0 0 0 0 0 0.5220 -0.0055 0.1799 O 0 0 0 0 0 0 1.5833 2.3224 0.2198 O 0 0 0 0 0 0 -0.4333 1.8539 -1.2855 N 0 0 1 0 0 0 -0.5511 3.2670 -1.6414 C 0 0 0 0 0 0 -1.5157 3.4419 -2.8219 C 0 0 0 0 0 0 -1.6763 4.9128 -3.2307 C 0 0 0 0 0 0 -2.6482 5.0936 -4.4075 C 0 0 0 0 0 0 -2.8138 6.5672 -4.8213 C 0 0 0 0 0 0 -3.7535 6.7422 -6.0165 C 0 0 0 0 0 0 -4.6905 5.9785 -6.2098 O 0 0 0 0 0 0 -3.5218 7.7533 -6.8433 N 0 0 0 0 0 0 -3.5912 2.5130 5.2837 H 0 0 0 0 0 0 -3.2921 4.2078 4.8778 H 0 0 0 0 0 0 -4.5760 3.3205 4.0571 H 0 0 0 0 0 0 -4.0438 1.6409 2.2878 H 0 0 0 0 0 0 -2.4110 0.9158 0.5423 H 0 0 0 0 0 0 0.7135 3.1077 2.5285 H 0 0 0 0 0 0 -0.9007 3.8421 4.2820 H 0 0 0 0 0 0 -0.0402 1.2948 -2.0404 H 0 0 0 0 0 0 -0.9077 3.8280 -0.7761 H 0 0 0 0 0 0 0.4391 3.6557 -1.8866 H 0 0 0 0 0 0 -1.1599 2.8658 -3.6772 H 0 0 0 0 0 0 -2.4917 3.0313 -2.5572 H 0 0 0 0 0 0 -2.0320 5.4893 -2.3755 H 0 0 0 0 0 0 -0.7012 5.3233 -3.4967 H 0 0 0 0 0 0 -2.2998 4.5142 -5.2641 H 0 0 0 0 0 0 -3.6224 4.6807 -4.1389 H 0 0 0 0 0 0 -3.2149 7.1437 -3.9871 H 0 0 0 0 0 0 -1.8381 6.9905 -5.0614 H 0 0 0 0 0 0 -2.7540 8.3857 -6.6910 H 0 0 0 0 0 0 -4.1450 7.8603 -7.6284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 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 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC03331410 > -35.4866 > 8.88798e-05 > 1 > 11_R_8_12_27 > 11_R_8_12_27 > ZINC03331410-892 $$$$ ZINC03331521 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 1.3787 0.6688 -3.5519 C 0 0 0 0 0 0 1.0360 1.8825 -2.6749 C 0 0 0 0 0 0 1.5860 3.1891 -3.2667 C 0 0 0 0 0 0 -0.4425 1.9748 -2.4185 C 0 0 0 0 0 0 -1.3646 2.1644 -3.3701 N 0 0 0 0 0 0 -2.5952 2.1855 -2.7200 N 0 0 0 0 0 0 -2.3314 2.0057 -1.4223 C 0 0 0 0 0 0 -1.0140 1.8757 -1.2074 N 0 0 0 0 0 0 -0.3754 1.6673 0.0385 N 0 0 0 0 0 0 -3.5267 1.9597 -0.1302 S 0 0 0 0 0 0 -4.9277 1.3107 -1.0877 C 0 0 0 0 0 0 -6.1392 1.0244 -0.2123 C 0 0 0 0 0 0 -6.4539 -0.1460 -0.0075 O 0 0 0 0 0 0 -6.7605 2.1176 0.2730 N 0 0 0 0 0 0 -7.8360 2.1709 1.0721 C 0 0 0 0 0 0 -8.4698 1.2294 1.5268 O 0 0 0 0 0 0 -8.2027 3.4121 1.3670 N 0 0 0 0 0 0 1.0331 -0.2567 -3.0904 H 0 0 0 0 0 0 0.9058 0.7450 -4.5320 H 0 0 0 0 0 0 2.4543 0.5814 -3.7060 H 0 0 0 0 0 0 1.5391 1.7336 -1.7196 H 0 0 0 0 0 0 1.3855 4.0321 -2.6048 H 0 0 0 0 0 0 2.6643 3.1338 -3.4166 H 0 0 0 0 0 0 1.1253 3.4095 -4.2306 H 0 0 0 0 0 0 -0.8176 2.2850 0.7051 H 0 0 0 0 0 0 -0.5874 0.7211 0.3244 H 0 0 0 0 0 0 -5.2033 2.0154 -1.8729 H 0 0 0 0 0 0 -4.6217 0.3886 -1.5844 H 0 0 0 0 0 0 -6.3432 2.9845 -0.0077 H 0 0 0 0 0 0 -7.7379 4.2348 1.0281 H 0 0 0 0 0 0 -9.0116 3.4861 1.9660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03331521 > -34.1153 > 9.38552e-05 > 1 > ZINC03331521-893 $$$$ ZINC03339145 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -1.8255 -0.8108 1.0821 C 0 0 0 0 0 0 -0.9970 -0.9997 -0.2032 C 0 0 1 0 0 0 -1.5669 -0.6580 -1.0693 H 0 0 0 0 0 0 0.3042 -0.1873 -0.1686 C 0 0 0 0 0 0 1.3596 -0.8059 -0.2999 O 0 0 0 0 0 0 0.2054 1.1479 -0.0371 N 0 0 0 0 0 0 1.2463 2.1168 -0.0005 C 0 0 0 0 0 0 2.5895 1.8152 0.3417 C 0 0 0 0 0 0 3.5640 2.8332 0.3592 C 0 0 0 0 0 0 3.2020 4.1545 0.0416 C 0 0 0 0 0 0 1.8683 4.4717 -0.2754 C 0 0 0 0 0 0 0.8934 3.4540 -0.2930 C 0 0 0 0 0 0 4.4509 5.4375 0.0629 S 0 0 0 0 0 0 5.4858 5.1212 -0.9283 O 0 0 0 0 0 0 3.7732 6.7397 0.0806 O 0 0 0 0 0 0 5.1622 5.2531 1.5946 N 0 0 0 0 0 0 -1.6362 -3.2798 -1.0666 C 0 0 0 0 0 0 -1.1727 -4.7399 -1.0329 C 0 0 0 0 0 0 -0.8217 -4.9941 0.3171 O 0 0 0 0 0 0 -0.4328 -6.3434 0.5349 C 0 0 0 0 0 0 -2.1266 0.2292 1.2166 H 0 0 0 0 0 0 -2.7420 -1.4014 1.0614 H 0 0 0 0 0 0 -1.2643 -1.1023 1.9718 H 0 0 0 0 0 0 -0.7269 1.5329 -0.0098 H 0 0 0 0 0 0 2.9043 0.8149 0.5986 H 0 0 0 0 0 0 4.5924 2.6132 0.6089 H 0 0 0 0 0 0 1.6046 5.4935 -0.5101 H 0 0 0 0 0 0 -0.1230 3.7192 -0.5464 H 0 0 0 0 0 0 6.0719 5.7107 1.5740 H 0 0 0 0 0 0 4.5620 5.6959 2.2867 H 0 0 0 0 0 0 -2.5926 -3.1986 -0.5478 H 0 0 0 0 0 0 -1.7969 -2.9524 -2.0950 H 0 0 0 0 0 0 -1.9710 -5.4050 -1.3683 H 0 0 0 0 0 0 -0.3105 -4.8929 -1.6848 H 0 0 0 0 0 0 -1.2441 -7.0338 0.2988 H 0 0 0 0 0 0 0.4374 -6.6093 -0.0674 H 0 0 0 0 0 0 -0.1692 -6.4864 1.5832 H 0 0 0 0 0 0 -0.6350 -2.4215 -0.3943 N 0 3 0 0 0 0 -0.4013 -2.8339 0.5006 H 0 0 0 0 0 0 0.2391 -2.3955 -0.9119 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 38 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 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 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 17 38 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC03339145 > 2_S_38_4_1_3 > -14.4002 > 0.000148539 > 1 > 2_S_38_4_1_3 > 2_S_38_4_1_3 > ZINC03339145-894 $$$$ ZINC03339146 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 1.5357 -4.8362 -1.4373 C 0 0 0 0 0 0 2.5111 -4.2823 -0.3800 C 0 0 2 0 0 0 2.1199 -4.4749 0.6207 H 0 0 0 0 0 0 2.6788 -2.7667 -0.5415 C 0 0 0 0 0 0 3.7515 -2.3597 -0.9832 O 0 0 0 0 0 0 1.6480 -1.9836 -0.1747 N 0 0 0 0 0 0 1.5576 -0.5640 -0.2000 C 0 0 0 0 0 0 2.3678 0.2613 -1.0216 C 0 0 0 0 0 0 2.2162 1.6623 -0.9927 C 0 0 0 0 0 0 1.2519 2.2436 -0.1492 C 0 0 0 0 0 0 0.4257 1.4353 0.6520 C 0 0 0 0 0 0 0.5770 0.0344 0.6236 C 0 0 0 0 0 0 1.0521 4.0220 -0.0958 S 0 0 0 0 0 0 1.2319 4.4867 1.2845 O 0 0 0 0 0 0 1.8062 4.6073 -1.2112 O 0 0 0 0 0 0 -0.5907 4.2292 -0.4745 N 0 0 0 0 0 0 3.9491 -6.3545 -0.2062 C 0 0 0 0 0 0 5.4182 -6.7414 -0.0079 C 0 0 0 0 0 0 5.9324 -5.7954 0.9145 O 0 0 0 0 0 0 7.2854 -6.0527 1.2640 C 0 0 0 0 0 0 1.3562 -5.9035 -1.3057 H 0 0 0 0 0 0 0.5620 -4.3474 -1.3757 H 0 0 0 0 0 0 1.9083 -4.6822 -2.4516 H 0 0 0 0 0 0 0.8443 -2.4471 0.2221 H 0 0 0 0 0 0 3.1121 -0.1483 -1.6878 H 0 0 0 0 0 0 2.8379 2.2953 -1.6102 H 0 0 0 0 0 0 -0.3123 1.9042 1.2877 H 0 0 0 0 0 0 -0.0638 -0.5656 1.2536 H 0 0 0 0 0 0 -0.7035 4.1481 -1.4825 H 0 0 0 0 0 0 -0.8676 5.1591 -0.1646 H 0 0 0 0 0 0 3.3967 -6.5824 0.7071 H 0 0 0 0 0 0 3.5046 -6.9428 -1.0103 H 0 0 0 0 0 0 5.5007 -7.7595 0.3778 H 0 0 0 0 0 0 5.9680 -6.6917 -0.9498 H 0 0 0 0 0 0 7.9365 -6.0176 0.3891 H 0 0 0 0 0 0 7.6339 -5.2977 1.9695 H 0 0 0 0 0 0 7.3942 -7.0284 1.7403 H 0 0 0 0 0 0 3.8506 -4.9048 -0.4917 N 0 3 0 0 0 0 4.4482 -4.4279 0.1768 H 0 0 0 0 0 0 4.2314 -4.6589 -1.3960 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 38 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 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 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 17 38 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC03339146 > 2_R_38_4_1_3 > -14.4069 > 8.42311e-05 > 1 > 2_R_38_4_1_3 > 2_R_38_4_1_3 > ZINC03339146-895 $$$$ ZINC03339655 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.5934 3.7231 -1.6254 C 0 0 0 0 0 0 0.3154 2.2215 -1.4437 C 0 0 1 0 0 0 -0.3796 1.9462 -2.2395 H 0 0 0 0 0 0 1.5885 1.3777 -1.6512 C 0 0 0 0 0 0 1.2804 -0.1257 -1.5763 C 0 0 0 0 0 0 0.5729 -0.4926 -0.2636 C 0 0 0 0 0 0 -0.6971 0.3575 -0.0523 C 0 0 2 0 0 0 -1.3916 0.1339 -0.8661 H 0 0 0 0 0 0 -0.3859 1.8768 -0.1031 C 0 0 1 0 0 0 -1.3453 2.3976 -0.1050 H 0 0 0 0 0 0 0.3825 2.3830 1.1416 C 0 0 0 0 0 0 -1.3404 0.0063 1.2075 N 0 0 0 0 0 0 -2.2116 -0.9937 1.4002 C 0 0 0 0 0 0 -2.5761 -1.7412 0.4967 O 0 0 0 0 0 0 -2.7584 -1.1804 2.8185 C 0 0 0 0 0 0 -1.9663 -0.4406 3.7460 O 0 0 0 0 0 0 -2.2865 -0.4519 5.0480 C 0 0 0 0 0 0 -3.2558 -1.0527 5.5130 O 0 0 0 0 0 0 -1.3647 0.3371 5.8918 C 0 0 0 0 0 0 -0.2775 0.9868 5.3938 C 0 0 0 0 0 0 0.5864 1.7527 6.2869 C 0 0 0 0 0 0 1.5852 2.3772 5.9412 O 0 0 0 0 0 0 0.2017 1.7454 7.6271 N 0 0 0 0 0 0 0.7745 2.2630 8.2755 H 0 0 0 0 0 0 -0.9037 1.0834 8.1415 C 0 0 0 0 0 0 -1.1843 1.1180 9.3320 O 0 0 0 0 0 0 -1.6780 0.3783 7.2343 N 0 0 0 0 0 0 -2.4930 -0.1212 7.5699 H 0 0 0 0 0 0 0.9321 3.9347 -2.6401 H 0 0 0 0 0 0 -0.3053 4.3158 -1.4520 H 0 0 0 0 0 0 1.3686 4.0797 -0.9472 H 0 0 0 0 0 0 2.3415 1.6387 -0.9068 H 0 0 0 0 0 0 2.0318 1.6055 -2.6216 H 0 0 0 0 0 0 2.2015 -0.7009 -1.6760 H 0 0 0 0 0 0 0.6489 -0.4105 -2.4192 H 0 0 0 0 0 0 1.2618 -0.3623 0.5713 H 0 0 0 0 0 0 0.3122 -1.5521 -0.2809 H 0 0 0 0 0 0 1.3607 1.9128 1.2377 H 0 0 0 0 0 0 0.5413 3.4599 1.1017 H 0 0 0 0 0 0 -0.1653 2.1964 2.0639 H 0 0 0 0 0 0 -1.1070 0.5576 2.0175 H 0 0 0 0 0 0 -3.7964 -0.8438 2.8409 H 0 0 0 0 0 0 -2.7457 -2.2433 3.0673 H 0 0 0 0 0 0 -0.0162 0.9616 4.3461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03339655 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > -71.2601 > 0.000190518 > 1 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > 2_S_9_4_1_3 > 7_R_12_9_6_8 > 9_S_7_2_11_10 > ZINC03339655-896 $$$$ ZINC03339656 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.0487 2.7703 0.9855 C 0 0 0 0 0 0 -2.2707 3.4684 0.1140 C 0 0 0 0 0 0 -0.9409 3.7224 0.3772 N 0 0 0 0 0 0 -0.3914 4.2419 -0.2970 H 0 0 0 0 0 0 -0.3314 3.2814 1.5407 C 0 0 0 0 0 0 0.8486 3.5084 1.7712 O 0 0 0 0 0 0 -1.1302 2.5719 2.4257 N 0 0 0 0 0 0 -0.7004 2.2444 3.2768 H 0 0 0 0 0 0 -2.4787 2.2733 2.2341 C 0 0 0 0 0 0 -3.0910 1.6383 3.0880 O 0 0 0 0 0 0 -2.7781 4.0047 -1.1662 C 0 0 0 0 0 0 -2.0588 4.6201 -1.9541 O 0 0 0 0 0 0 -4.0805 3.7596 -1.3759 O 0 0 0 0 0 0 -4.6888 4.1913 -2.5914 C 0 0 0 0 0 0 -6.1705 3.8048 -2.6004 C 0 0 0 0 0 0 -6.7898 3.7627 -3.6597 O 0 0 0 0 0 0 -6.7444 3.5299 -1.4216 N 0 0 0 0 0 0 -8.1391 3.1449 -1.2572 C 0 0 0 0 0 0 -8.4529 2.8575 0.2197 C 0 0 0 0 0 0 -9.8804 2.3841 0.4366 C 0 0 0 0 0 0 -10.1643 1.1081 0.7628 C 0 0 0 0 0 0 -11.5648 0.5878 1.0346 C 0 0 0 0 0 0 -12.5765 1.7233 1.2611 C 0 0 0 0 0 0 -12.3852 2.8447 0.2330 C 0 0 0 0 0 0 -10.9695 3.4443 0.3114 C 0 0 0 0 0 0 -4.0907 2.5607 0.7926 H 0 0 0 0 0 0 -4.6086 5.2742 -2.7010 H 0 0 0 0 0 0 -4.1963 3.7310 -3.4501 H 0 0 0 0 0 0 -6.1572 3.5872 -0.6045 H 0 0 0 0 0 0 -8.7741 3.9435 -1.6433 H 0 0 0 0 0 0 -8.3423 2.2596 -1.8633 H 0 0 0 0 0 0 -7.7673 2.0960 0.5946 H 0 0 0 0 0 0 -8.2873 3.7478 0.8278 H 0 0 0 0 0 0 -9.3688 0.3803 0.8363 H 0 0 0 0 0 0 -11.8681 -0.0249 0.1849 H 0 0 0 0 0 0 -11.5429 -0.0678 1.9057 H 0 0 0 0 0 0 -13.5937 1.3323 1.2144 H 0 0 0 0 0 0 -12.4496 2.1314 2.2650 H 0 0 0 0 0 0 -12.5554 2.4448 -0.7678 H 0 0 0 0 0 0 -13.1300 3.6275 0.3813 H 0 0 0 0 0 0 -10.8947 4.1046 1.1762 H 0 0 0 0 0 0 -10.7973 4.0633 -0.5687 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 11 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 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 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 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03339656 > -70.2581 > 0.000135172 > 1 > ZINC03339656-897 $$$$ ZINC03340801 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 6.5838 5.3784 1.0791 C 0 0 0 0 0 0 5.3094 4.5649 1.2389 C 0 0 0 0 0 0 4.8461 4.3168 2.3531 O 0 0 0 0 0 0 4.7971 4.1823 0.0565 O 0 0 0 0 0 0 3.6456 3.4366 0.0474 C 0 0 0 0 0 0 2.3940 4.0914 -0.0107 C 0 0 0 0 0 0 1.2131 3.3109 -0.0365 C 0 0 0 0 0 0 1.2780 1.9023 -0.0171 C 0 0 0 0 0 0 2.5388 1.2659 0.0221 C 0 0 0 0 0 0 3.7328 2.0258 0.0492 C 0 0 0 0 0 0 4.9963 1.4696 0.0769 O 0 0 0 0 0 0 5.1132 0.0592 0.1884 C 0 0 0 0 0 0 0.0243 1.1311 -0.0450 C 0 0 0 0 0 0 0.0042 -0.1545 -0.0416 N 0 0 0 0 0 0 -1.2228 -0.7473 -0.0713 N 0 0 0 0 0 0 -1.4651 -2.0625 -0.0732 C 0 0 0 0 0 0 -2.5878 -2.5361 -0.1062 O 0 0 0 0 0 0 -0.3826 -2.8169 -0.0367 N 0 0 0 0 0 0 2.4023 5.4717 -0.0406 O 0 0 0 0 0 0 1.1620 6.1594 0.0228 C 0 0 0 0 0 0 6.3833 6.2794 0.5002 H 0 0 0 0 0 0 6.9715 5.6689 2.0551 H 0 0 0 0 0 0 7.3417 4.7901 0.5629 H 0 0 0 0 0 0 0.2426 3.7811 -0.0757 H 0 0 0 0 0 0 2.5738 0.1877 0.0278 H 0 0 0 0 0 0 6.1678 -0.2097 0.2471 H 0 0 0 0 0 0 4.6284 -0.3116 1.0926 H 0 0 0 0 0 0 4.6930 -0.4457 -0.6824 H 0 0 0 0 0 0 -0.9127 1.6908 -0.0697 H 0 0 0 0 0 0 -2.0253 -0.1350 -0.0959 H 0 0 0 0 0 0 0.5042 -2.3444 -0.0089 H 0 0 0 0 0 0 -0.4886 -3.8158 -0.0343 H 0 0 0 0 0 0 1.3483 7.2331 0.0454 H 0 0 0 0 0 0 0.5455 5.9512 -0.8525 H 0 0 0 0 0 0 0.6084 5.9027 0.9271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03340801 > -44.6711 > 9.49088e-05 > 1 > ZINC03340801-898 $$$$ ZINC03343201 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -1.0007 -5.3326 0.4796 C 0 0 0 0 0 0 -1.1830 -4.7019 -0.9127 C 0 0 0 0 0 0 -2.1423 -5.5519 -1.7595 C 0 0 0 0 0 0 -1.6751 -3.2443 -0.8306 C 0 0 0 0 0 0 -1.0327 -0.9427 -0.0518 C 0 0 1 0 0 0 -1.5807 -0.6334 -0.9440 H 0 0 0 0 0 0 -1.8829 -0.6816 1.2067 C 0 0 0 0 0 0 0.2770 -0.1457 -0.0285 C 0 0 0 0 0 0 1.3252 -0.7867 -0.0818 O 0 0 0 0 0 0 0.1947 1.1965 0.0120 N 0 0 0 0 0 0 1.2493 2.1515 0.0171 C 0 0 0 0 0 0 2.5784 1.8543 0.4141 C 0 0 0 0 0 0 3.5671 2.8585 0.3944 C 0 0 0 0 0 0 3.2336 4.1618 -0.0152 C 0 0 0 0 0 0 1.9136 4.4760 -0.3877 C 0 0 0 0 0 0 0.9244 3.4722 -0.3681 C 0 0 0 0 0 0 4.5005 5.4269 -0.0410 S 0 0 0 0 0 0 5.5524 5.0379 -0.9873 O 0 0 0 0 0 0 3.8413 6.7365 -0.1170 O 0 0 0 0 0 0 5.1743 5.3254 1.5151 N 0 0 0 0 0 0 -0.2461 -4.8195 1.0759 H 0 0 0 0 0 0 -1.9334 -5.3370 1.0462 H 0 0 0 0 0 0 -0.6751 -6.3711 0.3939 H 0 0 0 0 0 0 -0.2157 -4.7181 -1.4194 H 0 0 0 0 0 0 -2.2470 -5.1548 -2.7703 H 0 0 0 0 0 0 -1.7801 -6.5769 -1.8567 H 0 0 0 0 0 0 -3.1388 -5.6003 -1.3178 H 0 0 0 0 0 0 -2.6250 -3.2001 -0.2947 H 0 0 0 0 0 0 -1.8622 -2.8632 -1.8366 H 0 0 0 0 0 0 -2.1713 0.3679 1.2844 H 0 0 0 0 0 0 -2.8079 -1.2593 1.1972 H 0 0 0 0 0 0 -1.3429 -0.9349 2.1211 H 0 0 0 0 0 0 -0.7309 1.5976 -0.0154 H 0 0 0 0 0 0 2.8723 0.8685 0.7417 H 0 0 0 0 0 0 4.5853 2.6411 0.6852 H 0 0 0 0 0 0 1.6717 5.4844 -0.6931 H 0 0 0 0 0 0 -0.0806 3.7351 -0.6656 H 0 0 0 0 0 0 6.0928 5.7648 1.4873 H 0 0 0 0 0 0 4.5678 5.8212 2.1645 H 0 0 0 0 0 0 -0.6806 -2.3761 -0.1678 N 0 3 0 0 0 0 0.1907 -2.3740 -0.6910 H 0 0 0 0 0 0 -0.4449 -2.7296 0.7475 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 28 1 0 0 0 4 29 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 40 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 1 40 1 M END > ZINC03343201 > 5_S_40_8_7_6 > -13.7046 > 7.68694e-05 > 1 > 5_S_40_8_7_6 > 5_S_40_8_7_6 > ZINC03343201-899 $$$$ ZINC03343203 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 6.3636 -5.8114 0.8248 C 0 0 0 0 0 0 5.3765 -6.7287 0.0802 C 0 0 0 0 0 0 5.4889 -8.1680 0.6049 C 0 0 0 0 0 0 3.9249 -6.2231 0.1826 C 0 0 0 0 0 0 2.4297 -4.2794 -0.3689 C 0 0 2 0 0 0 1.9809 -4.5349 0.5929 H 0 0 0 0 0 0 1.5151 -4.7454 -1.5180 C 0 0 0 0 0 0 2.6323 -2.7595 -0.3803 C 0 0 0 0 0 0 3.7878 -2.3482 -0.4726 O 0 0 0 0 0 0 1.5440 -1.9792 -0.2517 N 0 0 0 0 0 0 1.4699 -0.5590 -0.2112 C 0 0 0 0 0 0 2.4731 0.2960 -0.7356 C 0 0 0 0 0 0 2.3257 1.6958 -0.6604 C 0 0 0 0 0 0 1.1745 2.2465 -0.0680 C 0 0 0 0 0 0 0.1613 1.4099 0.4332 C 0 0 0 0 0 0 0.3083 0.0103 0.3586 C 0 0 0 0 0 0 0.9768 4.0226 0.0416 S 0 0 0 0 0 0 0.8013 4.4025 1.4481 O 0 0 0 0 0 0 1.9938 4.6551 -0.8075 O 0 0 0 0 0 0 -0.5139 4.2857 -0.7290 N 0 0 0 0 0 0 6.3881 -4.8014 0.4147 H 0 0 0 0 0 0 6.1235 -5.7371 1.8868 H 0 0 0 0 0 0 7.3814 -6.1998 0.7548 H 0 0 0 0 0 0 5.6672 -6.7525 -0.9721 H 0 0 0 0 0 0 4.8361 -8.8489 0.0567 H 0 0 0 0 0 0 6.5065 -8.5483 0.4988 H 0 0 0 0 0 0 5.2259 -8.2360 1.6617 H 0 0 0 0 0 0 3.6271 -6.1592 1.2312 H 0 0 0 0 0 0 3.2504 -6.9364 -0.2945 H 0 0 0 0 0 0 1.9098 -4.4568 -2.4941 H 0 0 0 0 0 0 1.3877 -5.8286 -1.5187 H 0 0 0 0 0 0 0.5164 -4.3135 -1.4351 H 0 0 0 0 0 0 0.6606 -2.4473 -0.1137 H 0 0 0 0 0 0 3.3663 -0.0888 -1.2044 H 0 0 0 0 0 0 3.0920 2.3512 -1.0499 H 0 0 0 0 0 0 -0.7169 1.8560 0.8789 H 0 0 0 0 0 0 -0.4799 -0.6118 0.7578 H 0 0 0 0 0 0 -0.8584 5.1992 -0.4386 H 0 0 0 0 0 0 -0.3652 4.2718 -1.7355 H 0 0 0 0 0 0 3.7673 -4.9060 -0.4671 N 0 3 0 0 0 0 4.0500 -4.9340 -1.4354 H 0 0 0 0 0 0 4.3827 -4.2291 -0.0237 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 28 1 0 0 0 4 29 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 5 40 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 1 40 1 M END > ZINC03343203 > 5_R_40_8_7_6 > -13.8083 > 5.47137e-05 > 1 > 5_R_40_8_7_6 > 5_R_40_8_7_6 > ZINC03343203-900 $$$$ ZINC03350330 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.4887 1.8185 -0.5236 C 0 0 0 0 0 0 -1.6382 0.8489 -1.1014 C 0 0 0 0 0 0 -0.5400 0.4094 -0.3465 C 0 0 0 0 0 0 -0.2841 0.9031 0.9154 C 0 0 0 0 0 0 -1.1096 1.8694 1.5108 C 0 0 0 0 0 0 -2.2323 2.3255 0.7776 C 0 0 0 0 0 0 -3.2108 3.3041 1.4117 C 0 0 0 0 0 0 -4.3354 2.5896 2.0230 N 0 0 0 0 0 0 -5.4424 2.2564 1.3496 C 0 0 0 0 0 0 -5.7648 2.6516 0.2362 O 0 0 0 0 0 0 -6.2352 1.1844 2.0838 C 0 0 0 0 0 0 -5.3095 0.8132 3.2547 C 0 0 2 0 0 0 -5.8399 0.9605 4.1969 H 0 0 0 0 0 0 -4.2070 1.8607 3.1358 C 0 0 0 0 0 0 -3.2689 1.8851 3.9266 O 0 0 0 0 0 0 -3.8222 -0.8664 2.0402 C 0 0 0 0 0 0 -3.5637 -2.3742 1.9169 C 0 0 0 0 0 0 -3.0133 -2.9753 3.2281 C 0 0 0 0 0 0 -3.9222 -2.5764 4.4114 C 0 0 0 0 0 0 -4.1747 -1.0618 4.4638 C 0 0 0 0 0 0 -2.9653 -4.5013 3.1109 C 0 0 0 0 0 0 -3.9992 -5.1228 2.9116 O 0 0 0 0 0 0 -1.7982 -5.1175 3.2300 N 0 0 0 0 0 0 0.8210 0.3018 1.4224 O 0 0 0 0 0 0 1.3109 -0.5261 0.3974 C 0 0 0 0 0 0 0.4007 -0.5115 -0.6724 O 0 0 0 0 0 0 -3.3417 2.1744 -1.0863 H 0 0 0 0 0 0 -1.8188 0.4617 -2.0941 H 0 0 0 0 0 0 -0.8930 2.2381 2.5038 H 0 0 0 0 0 0 -2.6969 3.9059 2.1643 H 0 0 0 0 0 0 -3.5608 4.0116 0.6565 H 0 0 0 0 0 0 -7.1768 1.6136 2.4300 H 0 0 0 0 0 0 -6.4641 0.3545 1.4145 H 0 0 0 0 0 0 -4.2319 -0.5037 1.0964 H 0 0 0 0 0 0 -2.8675 -0.3564 2.1826 H 0 0 0 0 0 0 -2.8555 -2.5567 1.1057 H 0 0 0 0 0 0 -4.4862 -2.8795 1.6216 H 0 0 0 0 0 0 -2.0065 -2.5905 3.4031 H 0 0 0 0 0 0 -3.4666 -2.9037 5.3483 H 0 0 0 0 0 0 -4.8781 -3.1020 4.3511 H 0 0 0 0 0 0 -3.2391 -0.5453 4.6858 H 0 0 0 0 0 0 -4.8547 -0.8437 5.2892 H 0 0 0 0 0 0 -0.9368 -4.6223 3.3962 H 0 0 0 0 0 0 -1.7978 -6.1250 3.1479 H 0 0 0 0 0 0 1.4386 -1.5447 0.7648 H 0 0 0 0 0 0 2.2757 -0.1470 0.0553 H 0 0 0 0 0 0 -4.7515 -0.5809 3.1772 N 0 3 0 0 0 0 -5.5525 -1.1784 3.0266 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 26 1 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 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 47 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03350330 > 12_R_47_14_11_13 > -16.8521 > 0.000168918 > 1 > 12_R_47_14_11_13 > 12_R_47_14_11_13 > ZINC03350330-901 $$$$ ZINC03352885 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.7485 0.8506 5.9625 C 0 0 0 0 0 0 -1.1676 0.5237 4.5845 C 0 0 1 0 0 0 -1.8944 -0.0760 4.0329 H 0 0 0 0 0 0 -0.8214 1.7897 3.7796 C 0 0 0 0 0 0 -0.1828 1.4033 2.5158 N 0 0 0 0 0 0 1.0147 0.5856 2.7467 C 0 0 0 0 0 0 0.6290 -0.6590 3.5680 C 0 0 2 0 0 0 -0.0762 -1.2718 3.0030 H 0 0 0 0 0 0 0.0176 -0.2403 4.7824 O 0 0 0 0 0 0 1.8436 -1.5177 3.9293 C 0 0 0 0 0 0 -0.7384 1.6714 1.3106 C 0 0 0 0 0 0 -1.7895 2.3033 1.2061 O 0 0 0 0 0 0 -0.0376 1.1756 0.0402 C 0 0 0 0 0 0 -0.8659 1.6238 -1.5150 S 0 0 0 0 0 0 0.2563 0.8473 -2.7012 C 0 0 0 0 0 0 -0.1899 1.0626 -4.0055 N 0 0 0 0 0 0 -1.0330 1.5914 -4.1556 H 0 0 0 0 0 0 0.4425 0.6019 -5.1031 C 0 0 0 0 0 0 -0.0018 0.8255 -6.2262 O 0 0 0 0 0 0 1.6616 -0.1599 -4.8295 C 0 0 0 0 0 0 2.0581 -0.3446 -3.5497 C 0 0 0 0 0 0 1.3401 0.1694 -2.4709 N 0 0 0 0 0 0 3.1812 -1.0387 -3.1564 N 0 0 0 0 0 0 -2.6688 1.4284 5.8752 H 0 0 0 0 0 0 -1.9798 -0.0625 6.5114 H 0 0 0 0 0 0 -1.0434 1.4277 6.5611 H 0 0 0 0 0 0 -0.1315 2.4184 4.3439 H 0 0 0 0 0 0 -1.7215 2.3896 3.6342 H 0 0 0 0 0 0 1.5244 0.2773 1.8354 H 0 0 0 0 0 0 1.7392 1.1842 3.3010 H 0 0 0 0 0 0 1.5418 -2.3850 4.5171 H 0 0 0 0 0 0 2.3515 -1.8822 3.0363 H 0 0 0 0 0 0 2.5641 -0.9526 4.5212 H 0 0 0 0 0 0 0.0370 0.0887 0.0786 H 0 0 0 0 0 0 0.9740 1.5807 0.0107 H 0 0 0 0 0 0 2.2257 -0.5627 -5.6575 H 0 0 0 0 0 0 3.8135 -1.4701 -3.8158 H 0 0 0 0 0 0 3.4245 -1.1349 -2.1816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 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 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03352885 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > -31.6981 > 7.89651e-05 > 1 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > ZINC03352885-902 $$$$ ZINC03352885 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.7631 0.7573 5.9102 C 0 0 0 0 0 0 -1.1923 0.4914 4.5149 C 0 0 1 0 0 0 -1.9640 0.0139 3.9079 H 0 0 0 0 0 0 -0.7116 1.7807 3.8232 C 0 0 0 0 0 0 -0.0893 1.4387 2.5384 N 0 0 0 0 0 0 1.0213 0.4954 2.7169 C 0 0 0 0 0 0 0.4998 -0.7723 3.4187 C 0 0 2 0 0 0 -0.2509 -1.2610 2.7944 H 0 0 0 0 0 0 -0.0903 -0.3994 4.6581 O 0 0 0 0 0 0 1.6172 -1.7750 3.7174 C 0 0 0 0 0 0 -0.5944 1.8581 1.3541 C 0 0 0 0 0 0 -1.5540 2.6251 1.2959 O 0 0 0 0 0 0 0.0552 1.3712 0.0501 C 0 0 0 0 0 0 -0.8341 1.8474 -1.4672 S 0 0 0 0 0 0 0.0108 0.9027 -2.7762 C 0 0 0 0 0 0 -0.5508 0.5494 -3.8914 N 0 0 0 0 0 0 1.7749 1.0203 -1.6539 H 0 0 0 0 0 0 0.1736 -0.1870 -4.8369 C 0 0 0 0 0 0 -0.3270 -0.5431 -5.9016 O 0 0 0 0 0 0 1.5646 -0.5219 -4.5065 C 0 0 0 0 0 0 2.1136 -0.1194 -3.3410 C 0 0 0 0 0 0 1.3348 0.6099 -2.4579 N 0 0 0 0 0 0 3.4294 -0.4446 -3.0715 N 0 0 0 0 0 0 -2.6216 1.4276 5.8634 H 0 0 0 0 0 0 -2.0916 -0.1713 6.3773 H 0 0 0 0 0 0 -1.0164 1.2106 6.5625 H 0 0 0 0 0 0 0.0232 2.2920 4.4462 H 0 0 0 0 0 0 -1.5487 2.4734 3.7190 H 0 0 0 0 0 0 1.5283 0.2253 1.7925 H 0 0 0 0 0 0 1.7810 0.9726 3.3381 H 0 0 0 0 0 0 1.2198 -2.6547 4.2245 H 0 0 0 0 0 0 2.1041 -2.1118 2.8021 H 0 0 0 0 0 0 2.3777 -1.3374 4.3645 H 0 0 0 0 0 0 0.0975 0.2819 0.0666 H 0 0 0 0 0 0 1.0715 1.7601 0.0073 H 0 0 0 0 0 0 2.1351 -1.0921 -5.2251 H 0 0 0 0 0 0 3.9835 -0.9604 -3.7433 H 0 0 0 0 0 0 3.9338 -0.1505 -2.2484 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 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 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 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03352885 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > 6.20667 > 6.4473e-05 > 1 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > ZINC03352885-903 $$$$ ZINC03352885 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.7010 0.8018 5.9191 C 0 0 0 0 0 0 -1.1364 0.4987 4.5289 C 0 0 1 0 0 0 -1.8760 -0.0783 3.9703 H 0 0 0 0 0 0 -0.7804 1.7781 3.7498 C 0 0 0 0 0 0 -0.1590 1.4117 2.4717 N 0 0 0 0 0 0 1.0300 0.5743 2.6737 C 0 0 0 0 0 0 0.6347 -0.6837 3.4693 C 0 0 2 0 0 0 -0.0839 -1.2733 2.8965 H 0 0 0 0 0 0 0.0401 -0.2858 4.6990 O 0 0 0 0 0 0 1.8406 -1.5672 3.7990 C 0 0 0 0 0 0 -0.7241 1.7105 1.2779 C 0 0 0 0 0 0 -1.7686 2.3568 1.2002 O 0 0 0 0 0 0 -0.0417 1.2306 -0.0066 C 0 0 0 0 0 0 -0.8765 1.7120 -1.5505 S 0 0 0 0 0 0 0.1613 0.9359 -2.7666 C 0 0 0 0 0 0 -0.2555 1.0456 -4.0185 N 0 0 0 0 0 0 0.6795 0.1413 -6.8601 H 0 0 0 0 0 0 0.5030 0.4743 -4.9579 C 0 0 0 0 0 0 0.0996 0.5690 -6.2546 O 0 0 0 0 0 0 1.6847 -0.2077 -4.6351 C 0 0 0 0 0 0 2.0129 -0.2500 -3.2775 C 0 0 0 0 0 0 1.2595 0.3171 -2.3362 N 0 0 0 0 0 0 3.1128 -0.8700 -2.8494 N 0 0 0 0 0 0 -2.6141 1.3938 5.8525 H 0 0 0 0 0 0 -1.9402 -0.1202 6.4491 H 0 0 0 0 0 0 -0.9832 1.3559 6.5242 H 0 0 0 0 0 0 -0.0771 2.3849 4.3212 H 0 0 0 0 0 0 -1.6737 2.3929 3.6262 H 0 0 0 0 0 0 1.5282 0.2812 1.7512 H 0 0 0 0 0 0 1.7663 1.1513 3.2353 H 0 0 0 0 0 0 1.5320 -2.4438 4.3690 H 0 0 0 0 0 0 2.3350 -1.9171 2.8928 H 0 0 0 0 0 0 2.5739 -1.0257 4.3971 H 0 0 0 0 0 0 0.0178 0.1424 0.0163 H 0 0 0 0 0 0 0.9731 1.6274 -0.0349 H 0 0 0 0 0 0 2.3052 -0.6736 -5.3840 H 0 0 0 0 0 0 3.7785 -1.2927 -3.4761 H 0 0 0 0 0 0 3.3456 -0.8508 -1.8690 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 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 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 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03352885 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > -151.692 > 0.000125687 > 1 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > ZINC03352885-904 $$$$ ZINC03353650 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.8961 11.7578 1.0742 C 0 0 0 0 0 0 0.8328 10.2409 0.8659 C 0 0 0 0 0 0 0.1139 9.8591 -0.4354 C 0 0 0 0 0 0 0.0745 8.4137 -0.5964 N 0 0 0 0 0 0 -0.4904 7.7855 -1.6345 C 0 0 0 0 0 0 -1.0320 8.3913 -2.5546 O 0 0 0 0 0 0 -0.4398 6.2578 -1.6531 C 0 0 0 0 0 0 0.1673 5.4936 -0.1084 S 0 0 0 0 0 0 0.0406 3.7994 -0.5797 C 0 0 0 0 0 0 -0.3437 3.3356 -1.7698 N 0 0 0 0 0 0 -0.3030 1.9494 -1.6723 N 0 0 0 0 0 0 0.1135 1.6577 -0.4321 C 0 0 0 0 0 0 0.3231 2.7932 0.2590 N 0 0 0 0 0 0 0.7130 2.9221 1.6115 N 0 0 0 0 0 0 0.2733 0.2896 0.0540 C 0 0 0 0 0 0 -0.6207 -0.7187 -0.3555 C 0 0 0 0 0 0 -0.4461 -2.0267 0.1332 C 0 0 0 0 0 0 0.6224 -2.2793 1.0097 C 0 0 0 0 0 0 1.4876 -1.3259 1.4041 N 0 0 0 0 0 0 1.3153 -0.0737 0.9311 C 0 0 0 0 0 0 1.4107 12.0028 2.0037 H 0 0 0 0 0 0 1.4323 12.2462 0.2597 H 0 0 0 0 0 0 -0.1033 12.1916 1.1241 H 0 0 0 0 0 0 0.3235 9.7854 1.7163 H 0 0 0 0 0 0 1.8473 9.8397 0.8585 H 0 0 0 0 0 0 0.6214 10.3023 -1.2945 H 0 0 0 0 0 0 -0.9061 10.2483 -0.4347 H 0 0 0 0 0 0 0.4879 7.8310 0.1170 H 0 0 0 0 0 0 0.1971 5.9500 -2.4831 H 0 0 0 0 0 0 -1.4428 5.8863 -1.8668 H 0 0 0 0 0 0 1.0584 3.8661 1.7226 H 0 0 0 0 0 0 -0.1274 2.8478 2.1674 H 0 0 0 0 0 0 -1.4325 -0.4942 -1.0325 H 0 0 0 0 0 0 -1.1149 -2.8222 -0.1605 H 0 0 0 0 0 0 0.7869 -3.2716 1.4032 H 0 0 0 0 0 0 2.0453 0.6504 1.2603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC03353650 > -31.5768 > 9.2656e-05 > 1 > ZINC03353650-905 $$$$ ZINC03355866 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -0.3561 2.6688 -3.0805 C 0 0 0 0 0 0 -1.4330 2.6523 -1.9805 C 0 0 0 0 0 0 -2.8235 2.5900 -2.6360 C 0 0 0 0 0 0 -1.3458 3.9249 -1.1176 C 0 0 0 0 0 0 -1.2813 1.4301 -1.1679 N 0 0 1 0 0 0 -0.0804 1.1669 0.0508 S 0 0 0 0 0 0 -0.1314 -0.2700 0.3560 O 0 0 0 0 0 0 1.1720 1.7994 -0.3883 O 0 0 0 0 0 0 -0.7422 2.0448 1.4667 C 0 0 0 0 0 0 -0.0657 3.1613 1.9941 C 0 0 0 0 0 0 -0.6317 3.8747 3.0705 C 0 0 0 0 0 0 -1.8652 3.4623 3.6338 C 0 0 0 0 0 0 -2.5289 2.3363 3.0957 C 0 0 0 0 0 0 -1.9688 1.6256 2.0153 C 0 0 0 0 0 0 -2.5016 4.2347 4.7569 C 0 0 0 0 0 0 -3.7234 4.2332 4.9115 O 0 0 0 0 0 0 -1.6559 4.8585 5.5713 N 0 0 0 0 0 0 -1.9486 6.0081 6.4024 C 0 0 0 0 0 0 -0.8669 7.0320 6.0565 C 0 0 0 0 0 0 0.1291 6.6059 5.4176 O 0 0 0 0 0 0 -0.3822 1.7574 -3.6787 H 0 0 0 0 0 0 -0.4946 3.5117 -3.7581 H 0 0 0 0 0 0 0.6484 2.7564 -2.6668 H 0 0 0 0 0 0 -3.6193 2.5752 -1.8900 H 0 0 0 0 0 0 -2.9978 3.4558 -3.2763 H 0 0 0 0 0 0 -2.9341 1.7005 -3.2577 H 0 0 0 0 0 0 -0.3515 4.0582 -0.6910 H 0 0 0 0 0 0 -1.5484 4.8168 -1.7115 H 0 0 0 0 0 0 -2.0663 3.9147 -0.2986 H 0 0 0 0 0 0 -2.1440 0.9365 -0.9525 H 0 0 0 0 0 0 0.8711 3.4796 1.5603 H 0 0 0 0 0 0 -0.1181 4.7497 3.4509 H 0 0 0 0 0 0 -3.4757 2.0255 3.5150 H 0 0 0 0 0 0 -2.4728 0.7650 1.6025 H 0 0 0 0 0 0 -0.6815 4.9437 5.2855 H 0 0 0 0 0 0 -2.9334 6.4307 6.1994 H 0 0 0 0 0 0 -1.8882 5.7482 7.4580 H 0 0 0 0 0 0 -1.0505 8.2077 6.4264 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 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 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03355866 > -52.2357 > 9.50444e-05 > 1 > 5_S_6_2_30 > 5_S_6_2_30 > ZINC03355866-906 $$$$ ZINC03356035 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.0887 1.6476 -0.0111 C 0 0 0 0 0 0 0.9688 2.8308 0.7472 C 0 0 0 0 0 0 -0.3017 3.3926 1.0065 C 0 0 0 0 0 0 -1.4506 2.7730 0.4719 C 0 0 0 0 0 0 -1.3364 1.5703 -0.2472 C 0 0 0 0 0 0 -0.0687 1.0069 -0.4980 C 0 0 0 0 0 0 -2.8170 0.6979 -0.7729 S 0 0 0 0 0 0 -3.7221 1.6401 -1.4474 O 0 0 0 0 0 0 -2.4104 -0.5488 -1.4414 O 0 0 0 0 0 0 -3.5591 0.2430 0.7308 N 0 0 0 0 0 0 -2.8320 -0.7391 1.5618 C 0 0 0 0 0 0 -3.7079 -1.3121 2.6890 C 0 0 0 0 0 0 -4.3476 -0.1874 3.5149 C 0 0 0 0 0 0 -5.2057 0.6556 2.5654 C 0 0 0 0 0 0 -4.3309 1.2713 1.4648 C 0 0 0 0 0 0 -5.1799 -0.7295 4.6787 C 0 0 0 0 0 0 -5.9677 -1.6558 4.5289 O 0 0 0 0 0 0 -5.0134 -0.1626 5.8667 N 0 0 0 0 0 0 -0.4416 4.6124 1.8707 C 0 0 0 0 0 0 -1.5941 4.9934 2.1741 O 0 0 0 0 0 0 2.0650 1.2260 -0.1972 H 0 0 0 0 0 0 1.8465 3.3165 1.1514 H 0 0 0 0 0 0 -2.4196 3.2160 0.6420 H 0 0 0 0 0 0 0.0076 0.0838 -1.0524 H 0 0 0 0 0 0 -2.4721 -1.5517 0.9294 H 0 0 0 0 0 0 -1.9484 -0.2555 1.9813 H 0 0 0 0 0 0 -3.1066 -1.9575 3.3303 H 0 0 0 0 0 0 -4.4836 -1.9474 2.2574 H 0 0 0 0 0 0 -3.5508 0.4388 3.9198 H 0 0 0 0 0 0 -5.7115 1.4511 3.1144 H 0 0 0 0 0 0 -5.9897 0.0432 2.1166 H 0 0 0 0 0 0 -3.6456 1.9855 1.9200 H 0 0 0 0 0 0 -4.9535 1.8320 0.7662 H 0 0 0 0 0 0 -4.3747 0.6096 5.9776 H 0 0 0 0 0 0 -5.5614 -0.5107 6.6358 H 0 0 0 0 0 0 0.5947 5.1776 2.2829 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03356035 > -46.148 > 6.58897e-05 > 1 > ZINC03356035-907 $$$$ ZINC03359166 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 3.3772 1.0198 2.2250 C 0 0 0 0 0 0 2.0954 1.0340 1.3606 C 0 0 0 0 0 0 1.6311 -0.4334 1.1703 C 0 0 0 0 0 0 1.0211 1.8102 2.1941 C 0 0 0 0 0 0 -0.3696 1.4724 1.8471 N 0 0 1 0 0 0 -1.5737 2.6054 1.3440 S 0 0 0 0 0 0 -2.8681 2.0300 1.7286 O 0 0 0 0 0 0 -1.1514 3.9274 1.8285 O 0 0 0 0 0 0 -1.4735 2.5867 -0.4455 C 0 0 0 0 0 0 -1.8455 3.7205 -1.1927 C 0 0 0 0 0 0 -1.6043 3.7439 -2.5837 C 0 0 0 0 0 0 -0.9245 2.6694 -3.1994 C 0 0 0 0 0 0 -0.5308 1.5475 -2.4366 C 0 0 0 0 0 0 -0.8949 1.4790 -1.0805 C 0 0 0 0 0 0 0.4135 0.5211 -2.9832 C 0 0 0 0 0 0 0.9780 -0.2350 -2.1548 O 0 0 0 0 0 0 2.3794 1.8349 0.0397 C 0 0 0 0 0 0 3.1236 2.0723 -2.2888 C 0 0 0 0 0 0 4.1820 0.3446 -0.9532 C 0 0 0 0 0 0 3.2055 0.5133 3.1764 H 0 0 0 0 0 0 4.2074 0.5021 1.7496 H 0 0 0 0 0 0 3.7147 2.0301 2.4612 H 0 0 0 0 0 0 0.8548 -0.5412 0.4183 H 0 0 0 0 0 0 2.4299 -1.1107 0.8829 H 0 0 0 0 0 0 1.2316 -0.8373 2.1017 H 0 0 0 0 0 0 1.1679 2.8894 2.1187 H 0 0 0 0 0 0 1.1306 1.5845 3.2561 H 0 0 0 0 0 0 -0.6269 0.4925 1.7362 H 0 0 0 0 0 0 -2.2942 4.5658 -0.6912 H 0 0 0 0 0 0 -1.8880 4.6066 -3.1691 H 0 0 0 0 0 0 -0.6582 2.7162 -4.2472 H 0 0 0 0 0 0 -0.6279 0.6107 -0.5081 H 0 0 0 0 0 0 1.4463 2.2862 -0.2902 H 0 0 0 0 0 0 3.0197 2.6873 0.2716 H 0 0 0 0 0 0 2.2235 2.6615 -2.4688 H 0 0 0 0 0 0 3.9466 2.7650 -2.1116 H 0 0 0 0 0 0 3.3271 1.5244 -3.2110 H 0 0 0 0 0 0 4.0470 -0.5042 -0.2916 H 0 0 0 0 0 0 4.5158 -0.0736 -1.9044 H 0 0 0 0 0 0 4.9855 0.9677 -0.5597 H 0 0 0 0 0 0 0.8455 0.6532 -4.1414 O 0 5 0 0 0 0 2.9433 1.1306 -1.1540 N 0 3 0 0 0 0 2.2048 0.4786 -1.4958 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 17 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 42 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 42 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC03359166 > -76.9484 > 0.000128332 > 1 > 5_S_6_4_28 > 5_S_6_4_28 > ZINC03359166-908 $$$$ ZINC03361067 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.9475 5.0828 -4.9560 C 0 0 0 0 0 0 -1.7877 4.2360 -3.7066 C 0 0 0 0 0 0 -1.4125 4.8575 -2.4947 C 0 0 0 0 0 0 -1.2489 4.0929 -1.3231 C 0 0 0 0 0 0 -1.4668 2.7040 -1.3655 C 0 0 0 0 0 0 -1.8374 2.0735 -2.5673 C 0 0 0 0 0 0 -2.0011 2.8353 -3.7446 C 0 0 0 0 0 0 -2.3944 2.1358 -5.0331 C 0 0 0 0 0 0 -1.2257 1.7110 0.1054 S 0 0 0 0 0 0 -2.4805 1.0018 0.3925 O 0 0 0 0 0 0 -0.5693 2.5345 1.1303 O 0 0 0 0 0 0 -0.1041 0.5365 -0.4218 N 0 0 1 0 0 0 1.2606 0.9847 -0.6825 C 0 0 0 0 0 0 2.1801 0.6574 0.4863 C 0 0 0 0 0 0 1.8274 -0.1877 1.3116 O 0 0 0 0 0 0 3.3432 1.2984 0.5249 N 0 0 0 0 0 0 4.5549 0.8606 1.1879 C 0 0 0 0 0 0 5.6517 0.9863 0.1284 C 0 0 0 0 0 0 5.3691 1.6603 -0.8954 O 0 0 0 0 0 0 -2.9623 5.0017 -5.3456 H 0 0 0 0 0 0 -1.7503 6.1354 -4.7519 H 0 0 0 0 0 0 -1.2506 4.7566 -5.7283 H 0 0 0 0 0 0 -1.2395 5.9232 -2.4556 H 0 0 0 0 0 0 -0.9515 4.5598 -0.3952 H 0 0 0 0 0 0 -1.9842 1.0030 -2.5642 H 0 0 0 0 0 0 -3.3381 2.5301 -5.4102 H 0 0 0 0 0 0 -1.6271 2.2789 -5.7941 H 0 0 0 0 0 0 -2.5169 1.0630 -4.8809 H 0 0 0 0 0 0 -0.0046 -0.1483 0.3334 H 0 0 0 0 0 0 1.6421 0.4760 -1.5676 H 0 0 0 0 0 0 1.2826 2.0560 -0.8865 H 0 0 0 0 0 0 3.6476 1.8333 -0.2901 H 0 0 0 0 0 0 4.7847 1.5012 2.0378 H 0 0 0 0 0 0 4.4919 -0.1724 1.5325 H 0 0 0 0 0 0 6.7368 0.4147 0.3504 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03361067 > -78.7086 > 5.23187e-05 > 1 > 12_R_9_13_29 > 12_R_9_13_29 > ZINC03361067-909 $$$$ ZINC03361123 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.1009 6.1585 6.5583 C 0 0 0 0 0 0 -3.5149 4.6973 6.3639 C 0 0 0 0 0 0 -2.8804 4.1837 5.2054 O 0 0 0 0 0 0 -3.1027 2.9075 4.8393 C 0 0 0 0 0 0 -3.8407 2.1398 5.4583 O 0 0 0 0 0 0 -2.3634 2.5180 3.6016 C 0 0 0 0 0 0 -2.4933 1.1981 3.1071 C 0 0 0 0 0 0 -1.8102 0.7971 1.9407 C 0 0 0 0 0 0 -0.9928 1.7200 1.2614 C 0 0 0 0 0 0 -0.8470 3.0347 1.7426 C 0 0 0 0 0 0 -1.5320 3.4335 2.9083 C 0 0 0 0 0 0 -0.1329 1.2254 -0.2322 S 0 0 0 0 0 0 -0.0855 -0.2411 -0.2871 O 0 0 0 0 0 0 1.0915 2.0242 -0.3796 O 0 0 0 0 0 0 -1.2010 1.7118 -1.4850 N 0 0 2 0 0 0 -1.6875 3.0487 -1.5199 N 0 0 0 0 0 0 -1.0114 4.0797 -2.0294 C 0 0 0 0 0 0 -1.4819 5.2003 -2.0989 O 0 0 0 0 0 0 0.2059 3.8009 -2.4479 N 0 0 0 0 0 0 -2.0214 6.2471 6.6823 H 0 0 0 0 0 0 -3.3925 6.7661 5.7013 H 0 0 0 0 0 0 -3.5749 6.5809 7.4443 H 0 0 0 0 0 0 -4.5982 4.6238 6.2567 H 0 0 0 0 0 0 -3.2300 4.1059 7.2355 H 0 0 0 0 0 0 -3.1186 0.4842 3.6264 H 0 0 0 0 0 0 -1.9064 -0.2131 1.5691 H 0 0 0 0 0 0 -0.2124 3.7305 1.2113 H 0 0 0 0 0 0 -1.4091 4.4481 3.2608 H 0 0 0 0 0 0 -1.9520 1.0333 -1.5963 H 0 0 0 0 0 0 -2.6200 3.2119 -1.1676 H 0 0 0 0 0 0 0.5946 2.8953 -2.2256 H 0 0 0 0 0 0 0.7644 4.5474 -2.8218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03361123 > -79.0626 > 6.46159e-05 > 1 > 15_S_12_16_29 > 15_S_12_16_29 > ZINC03361123-910 $$$$ ZINC03362742 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.0713 -2.0421 -4.6428 C 0 0 0 0 0 0 -4.1986 -0.8713 -3.8717 C 0 0 0 0 0 0 -5.0363 0.1952 -4.2893 C 0 0 0 0 0 0 -5.7546 0.0482 -5.5114 C 0 0 0 0 0 0 -5.6199 -1.1278 -6.2778 C 0 0 0 0 0 0 -4.7803 -2.1722 -5.8477 C 0 0 0 0 0 0 -4.6472 -3.3116 -6.5854 O 0 0 0 0 0 0 -6.5922 1.0146 -5.9989 O 0 0 0 0 0 0 -5.1493 1.4329 -3.4500 C 0 0 0 0 0 0 -5.9180 2.3626 -3.7053 O 0 0 0 0 0 0 -4.3164 1.4390 -2.3936 O 0 0 0 0 0 0 -4.3277 2.5469 -1.4973 C 0 0 0 0 0 0 -3.2573 2.3552 -0.4205 C 0 0 0 0 0 0 -3.2725 3.0462 0.5940 O 0 0 0 0 0 0 -2.3165 1.4253 -0.6398 N 0 0 0 0 0 0 -1.2403 1.0947 0.2905 C 0 0 2 0 0 0 -1.6614 0.9671 1.2909 H 0 0 0 0 0 0 -0.1611 2.1963 0.3629 C 0 0 0 0 0 0 1.0808 1.6212 1.0552 C 0 0 0 0 0 0 1.0795 -0.1629 0.7170 S 0 0 0 0 0 0 0.9934 -0.8806 1.9935 O 0 0 0 0 0 0 2.1127 -0.4702 -0.2783 O 0 0 0 0 0 0 -0.5434 -0.2152 -0.0981 C 0 0 0 0 0 0 -3.4296 -2.8455 -4.3096 H 0 0 0 0 0 0 -3.6417 -0.8168 -2.9491 H 0 0 0 0 0 0 -6.1725 -1.2161 -7.2017 H 0 0 0 0 0 0 -5.1636 -3.3152 -7.3770 H 0 0 0 0 0 0 -6.6678 1.7661 -5.4197 H 0 0 0 0 0 0 -5.3042 2.6399 -1.0181 H 0 0 0 0 0 0 -4.1250 3.4789 -2.0282 H 0 0 0 0 0 0 -2.4001 0.9088 -1.5024 H 0 0 0 0 0 0 0.1125 2.4994 -0.6487 H 0 0 0 0 0 0 -0.5230 3.0889 0.8754 H 0 0 0 0 0 0 1.0290 1.7352 2.1374 H 0 0 0 0 0 0 2.0178 2.0494 0.7024 H 0 0 0 0 0 0 -1.0655 -1.1105 0.2378 H 0 0 0 0 0 0 -0.3405 -0.2945 -1.1646 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 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 8 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 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03362742 > 16_R_15_23_18_17 > -45.3633 > 0.000149496 > 1 > 16_R_15_23_18_17 > 16_R_15_23_18_17 > ZINC03362742-911 $$$$ ZINC03363521 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.0656 6.1174 -2.1304 C 0 0 0 0 0 0 0.1130 6.1705 -1.2638 N 0 0 2 0 0 0 -0.0113 5.5106 0.3115 S 0 0 0 0 0 0 -1.3207 5.9180 0.8398 O 0 0 0 0 0 0 1.2311 5.8654 1.0104 O 0 0 0 0 0 0 -0.0337 3.7449 0.0064 C 0 0 0 0 0 0 1.1813 3.0377 -0.0662 C 0 0 0 0 0 0 1.1666 1.6516 -0.3185 C 0 0 0 0 0 0 -0.0614 0.9801 -0.4933 C 0 0 0 0 0 0 -1.2849 1.6879 -0.4063 C 0 0 0 0 0 0 -1.2620 3.0786 -0.1623 C 0 0 0 0 0 0 -2.5994 0.9982 -0.6175 C 0 0 0 0 0 0 -3.5430 1.5810 -1.1459 O 0 0 0 0 0 0 -2.6795 -0.2494 -0.1415 N 0 0 0 0 0 0 -3.8811 -1.0704 -0.1969 C 0 0 0 0 0 0 -3.5344 -2.5556 -0.0242 C 0 0 0 0 0 0 -4.7831 -3.4526 -0.0460 C 0 0 0 0 0 0 -4.4322 -4.8635 0.0925 N 0 0 0 0 0 0 -4.3545 -5.7328 -1.0700 C 0 0 0 0 0 0 -3.7647 -7.0501 -0.5425 C 0 0 0 0 0 0 -3.8488 -6.9627 0.9868 C 0 0 0 0 0 0 -4.1695 -5.5016 1.2386 C 0 0 0 0 0 0 -4.1704 -4.9995 2.3597 O 0 0 0 0 0 0 -1.3780 5.0851 -2.2904 H 0 0 0 0 0 0 -1.8942 6.6633 -1.6763 H 0 0 0 0 0 0 -0.8421 6.5653 -3.0986 H 0 0 0 0 0 0 0.4865 7.1144 -1.1811 H 0 0 0 0 0 0 2.1138 3.5676 0.0661 H 0 0 0 0 0 0 2.0978 1.1072 -0.3854 H 0 0 0 0 0 0 -0.0535 -0.0789 -0.7089 H 0 0 0 0 0 0 -2.1840 3.6410 -0.1061 H 0 0 0 0 0 0 -1.8727 -0.6141 0.3388 H 0 0 0 0 0 0 -4.5655 -0.7438 0.5880 H 0 0 0 0 0 0 -4.3952 -0.9179 -1.1485 H 0 0 0 0 0 0 -2.8507 -2.8658 -0.8159 H 0 0 0 0 0 0 -3.0060 -2.6995 0.9200 H 0 0 0 0 0 0 -5.4615 -3.1705 0.7617 H 0 0 0 0 0 0 -5.3350 -3.3078 -0.9756 H 0 0 0 0 0 0 -5.3566 -5.8862 -1.4734 H 0 0 0 0 0 0 -3.7336 -5.2953 -1.8530 H 0 0 0 0 0 0 -2.7224 -7.1447 -0.8506 H 0 0 0 0 0 0 -4.3007 -7.9167 -0.9313 H 0 0 0 0 0 0 -2.9163 -7.2492 1.4734 H 0 0 0 0 0 0 -4.6560 -7.5789 1.3831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 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 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 M END > ZINC03363521 > -9.14329 > 9.5335e-05 > 1 > 2_R_3_1_27 > 2_R_3_1_27 > ZINC03363521-912 $$$$ ZINC03364531 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -9.1770 -6.8802 0.8369 C 0 0 0 0 0 0 -8.4949 -5.5141 0.9268 C 0 0 0 0 0 0 -7.1161 -5.6830 0.6311 O 0 0 0 0 0 0 -6.2993 -4.5743 0.6657 C 0 0 0 0 0 0 -4.9332 -4.7818 0.3926 C 0 0 0 0 0 0 -4.0221 -3.7078 0.4048 C 0 0 0 0 0 0 -4.4661 -2.3981 0.6883 C 0 0 0 0 0 0 -5.8332 -2.1864 0.9678 C 0 0 0 0 0 0 -6.7443 -3.2611 0.9565 C 0 0 0 0 0 0 -3.5398 -1.2633 0.7007 C 0 0 0 0 0 0 -3.6360 -0.2506 1.5750 N 0 0 0 0 0 0 -2.6087 0.6389 1.2812 N 0 0 0 0 0 0 -1.9595 0.1155 0.2406 C 0 0 0 0 0 0 -2.5073 -1.0466 -0.1374 N 0 0 0 0 0 0 -2.0936 -1.8372 -1.2365 N 0 0 0 0 0 0 -0.5673 0.8195 -0.5816 S 0 0 0 0 0 0 -0.4484 2.3811 0.3592 C 0 0 0 0 0 0 0.6834 3.3089 -0.0824 C 0 0 0 0 0 0 0.7298 4.4615 0.3375 O 0 0 0 0 0 0 1.6019 2.8160 -0.9215 N 0 0 0 0 0 0 2.7387 3.5741 -1.4234 C 0 0 0 0 0 0 -9.0708 -7.3038 -0.1620 H 0 0 0 0 0 0 -8.7385 -7.5819 1.5467 H 0 0 0 0 0 0 -10.2416 -6.8010 1.0570 H 0 0 0 0 0 0 -8.6223 -5.1061 1.9308 H 0 0 0 0 0 0 -8.9557 -4.8267 0.2157 H 0 0 0 0 0 0 -4.5819 -5.7801 0.1755 H 0 0 0 0 0 0 -2.9783 -3.8989 0.2042 H 0 0 0 0 0 0 -6.1858 -1.1901 1.1951 H 0 0 0 0 0 0 -7.7794 -3.0498 1.1765 H 0 0 0 0 0 0 -2.8080 -1.7524 -1.9458 H 0 0 0 0 0 0 -1.2553 -1.4053 -1.6020 H 0 0 0 0 0 0 -1.3898 2.9249 0.2710 H 0 0 0 0 0 0 -0.3086 2.1563 1.4170 H 0 0 0 0 0 0 1.4783 1.8602 -1.2243 H 0 0 0 0 0 0 3.3699 3.9124 -0.6001 H 0 0 0 0 0 0 3.3435 2.9589 -2.0895 H 0 0 0 0 0 0 2.4020 4.4520 -1.9771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03364531 > 5.35548 > 0.000163489 > 1 > ZINC03364531-913 $$$$ ZINC03366294 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.4842 7.7612 1.4041 C 0 0 0 0 0 0 -1.5857 6.9980 0.9229 O 0 0 0 0 0 0 -1.3910 5.6827 0.5766 C 0 0 0 0 0 0 -2.4571 4.9178 0.0955 C 0 0 0 0 0 0 -2.2667 3.5621 -0.2702 C 0 0 0 0 0 0 -3.3368 2.7536 -0.7468 C 0 0 0 0 0 0 -3.0593 1.4119 -1.0854 C 0 0 0 0 0 0 -1.8298 0.8795 -0.9696 N 0 0 0 0 0 0 -0.8138 1.6429 -0.5460 C 0 0 0 0 0 0 -0.9597 3.0004 -0.1454 C 0 0 0 0 0 0 0.0845 3.8254 0.3870 C 0 0 0 0 0 0 1.3422 3.4070 0.6220 N 0 0 0 0 0 0 0.3567 0.9827 -0.5233 N 0 0 0 0 0 0 -4.0034 0.5514 -1.5546 N 0 0 0 0 0 0 -4.6794 0.7626 -2.8393 C 0 0 0 0 0 0 -6.1731 0.3823 -2.7689 C 0 0 0 0 0 0 -5.6790 -1.1770 -0.9131 C 0 0 0 0 0 0 -4.1872 -0.7822 -0.9763 C 0 0 0 0 0 0 -4.6985 3.2706 -0.8365 C 0 0 0 0 0 0 -5.7794 3.6667 -0.9146 N 0 0 0 0 0 0 -0.8168 8.7764 1.6218 H 0 0 0 0 0 0 -0.0809 7.3419 2.3268 H 0 0 0 0 0 0 0.3107 7.8276 0.6600 H 0 0 0 0 0 0 -3.4166 5.4166 0.0217 H 0 0 0 0 0 0 1.5588 2.4172 0.5367 H 0 0 0 0 0 0 2.0346 3.9571 1.1122 H 0 0 0 0 0 0 0.9698 1.2220 -1.2954 H 0 0 0 0 0 0 0.2177 -0.0212 -0.5814 H 0 0 0 0 0 0 -4.5759 1.7968 -3.1737 H 0 0 0 0 0 0 -4.1745 0.1593 -3.5964 H 0 0 0 0 0 0 -6.6278 0.4433 -3.7595 H 0 0 0 0 0 0 -6.7107 1.0927 -2.1372 H 0 0 0 0 0 0 -5.7840 -2.2162 -0.5956 H 0 0 0 0 0 0 -6.1902 -0.5700 -0.1630 H 0 0 0 0 0 0 -3.6244 -1.5035 -1.5723 H 0 0 0 0 0 0 -3.7582 -0.8192 0.0277 H 0 0 0 0 0 0 -0.1788 5.1103 0.7056 N 0 3 0 0 0 0 0.5633 5.7115 1.0727 H 0 0 0 0 0 0 -6.3468 -0.9833 -2.2220 N 0 3 0 0 0 0 -5.9585 -1.6435 -2.8810 H 0 0 0 0 0 0 -7.3351 -1.1764 -2.1236 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 37 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 19 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 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 11 37 2 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 18 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 31 1 0 0 0 16 32 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 39 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 3 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 2 37 1 39 1 M END > ZINC03366294 > 54.0092 > 6.08282e-05 > 1 > ZINC03366294-914 $$$$ ZINC03368995 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -0.1835 -6.6655 -0.0236 C 0 0 0 0 0 0 0.0914 -5.3025 -0.3135 O 0 0 0 0 0 0 -0.9272 -4.3881 -0.1639 C 0 0 0 0 0 0 -2.2318 -4.7097 0.2730 C 0 0 0 0 0 0 -3.2094 -3.7053 0.3903 C 0 0 0 0 0 0 -2.9117 -2.3553 0.0770 C 0 0 0 0 0 0 -1.5994 -2.0276 -0.3542 C 0 0 0 0 0 0 -0.6290 -3.0499 -0.4749 C 0 0 0 0 0 0 -1.2312 -0.6333 -0.7373 C 0 0 0 0 0 0 -1.9790 0.1349 -1.3462 O 0 0 0 0 0 0 0.1735 -0.1739 -0.3316 C 0 0 0 0 0 0 0.2832 1.2402 -0.4179 O 0 0 0 0 0 0 1.4493 1.8108 -0.1336 C 0 0 0 0 0 0 2.4687 1.2105 0.2083 O 0 0 0 0 0 0 1.4009 3.3319 -0.2756 C 0 0 0 0 0 0 2.7401 4.0181 0.0436 C 0 0 0 0 0 0 2.6579 5.5431 -0.1048 C 0 0 0 0 0 0 3.9391 6.1631 0.2026 N 0 0 0 0 0 0 4.1309 7.4817 0.1618 C 0 0 0 0 0 0 3.2741 8.3000 -0.1301 O 0 0 0 0 0 0 5.3588 7.8512 0.4710 N 0 0 0 0 0 0 -3.8376 -1.3407 0.2098 O 0 0 0 0 0 0 -5.1943 -1.6787 0.4578 C 0 0 0 0 0 0 -0.4719 -6.8009 1.0197 H 0 0 0 0 0 0 -0.9680 -7.0605 -0.6705 H 0 0 0 0 0 0 0.7148 -7.2582 -0.1962 H 0 0 0 0 0 0 -2.5108 -5.7210 0.5252 H 0 0 0 0 0 0 -4.1883 -4.0013 0.7340 H 0 0 0 0 0 0 0.3677 -2.8279 -0.8263 H 0 0 0 0 0 0 0.9061 -0.6383 -0.9927 H 0 0 0 0 0 0 0.3815 -0.5034 0.6873 H 0 0 0 0 0 0 1.0939 3.5694 -1.2943 H 0 0 0 0 0 0 0.6212 3.7111 0.3851 H 0 0 0 0 0 0 3.0425 3.7642 1.0611 H 0 0 0 0 0 0 3.5136 3.6257 -0.6189 H 0 0 0 0 0 0 2.3656 5.8121 -1.1219 H 0 0 0 0 0 0 1.8942 5.9499 0.5612 H 0 0 0 0 0 0 4.6966 5.5513 0.4526 H 0 0 0 0 0 0 6.0840 7.2024 0.7147 H 0 0 0 0 0 0 5.5273 8.8444 0.4466 H 0 0 0 0 0 0 -5.7993 -0.7725 0.4287 H 0 0 0 0 0 0 -5.5834 -2.3583 -0.3017 H 0 0 0 0 0 0 -5.3194 -2.1254 1.4448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03368995 > -48.3983 > 5.83784e-05 > 1 > ZINC03368995-915 $$$$ ZINC03370361 3D Structure written by MMmdl. 49 49 0 0 1 0 999 V2000 -3.1882 0.2302 -3.3962 C 0 0 0 0 0 0 -2.8374 1.1848 -2.2453 C 0 0 0 0 0 0 -3.8693 2.3217 -2.1583 C 0 0 0 0 0 0 -2.7065 0.4057 -0.9167 C 0 0 0 0 0 0 -2.1925 1.2336 0.2969 C 0 0 1 0 0 0 -2.9233 2.0226 0.4669 H 0 0 0 0 0 0 -2.1141 0.4465 1.6212 C 0 0 0 0 0 0 -1.1988 0.5465 2.4396 O 0 0 0 0 0 0 -3.2041 -0.2997 1.7987 O 0 0 0 0 0 0 -3.2936 -1.1302 2.9474 C 0 0 0 0 0 0 -4.6299 -1.8914 2.9561 C 0 0 0 0 0 0 -5.2804 -1.9020 1.9018 O 0 0 0 0 0 0 -5.1042 -2.5606 4.2234 C 0 0 0 0 0 0 -6.4386 -2.8571 4.4035 C 0 0 0 0 0 0 -6.9167 -3.4651 5.5674 N 0 0 0 0 0 0 -6.0344 -3.8565 6.5982 C 0 0 0 0 0 0 -6.4378 -4.4664 7.5920 O 0 0 0 0 0 0 -4.6825 -3.5230 6.4383 N 0 0 0 0 0 0 -4.1479 -2.8909 5.2995 C 0 0 0 0 0 0 -2.9338 -2.6749 5.2482 O 0 0 0 0 0 0 -3.7454 -3.8833 7.4882 C 0 0 0 0 0 0 -8.3145 -3.7714 5.8157 C 0 0 0 0 0 0 -7.4036 -2.5770 3.4405 N 0 0 0 0 0 0 -0.9265 1.9333 0.0394 N 0 0 0 0 0 0 0.2078 1.3785 -0.3969 C 0 0 0 0 0 0 0.3542 0.2038 -0.6926 O 0 0 0 0 0 0 1.2107 2.2310 -0.4930 N 0 0 0 0 0 0 -4.1492 -0.2583 -3.2313 H 0 0 0 0 0 0 -3.2420 0.7597 -4.3478 H 0 0 0 0 0 0 -2.4333 -0.5502 -3.5013 H 0 0 0 0 0 0 -1.8700 1.6257 -2.4880 H 0 0 0 0 0 0 -3.9667 2.8355 -3.1152 H 0 0 0 0 0 0 -4.8551 1.9437 -1.8847 H 0 0 0 0 0 0 -3.5816 3.0715 -1.4220 H 0 0 0 0 0 0 -2.0568 -0.4579 -1.0658 H 0 0 0 0 0 0 -3.6820 -0.0200 -0.6761 H 0 0 0 0 0 0 -2.4688 -1.8440 2.9384 H 0 0 0 0 0 0 -3.2114 -0.5206 3.8483 H 0 0 0 0 0 0 -3.1219 -3.0124 7.6985 H 0 0 0 0 0 0 -4.2650 -4.1631 8.4046 H 0 0 0 0 0 0 -3.1507 -4.7166 7.1111 H 0 0 0 0 0 0 -8.4562 -4.8273 5.5818 H 0 0 0 0 0 0 -8.5481 -3.5563 6.8606 H 0 0 0 0 0 0 -8.9520 -3.1358 5.2050 H 0 0 0 0 0 0 -7.0733 -2.3037 2.5151 H 0 0 0 0 0 0 -8.2906 -3.0576 3.4449 H 0 0 0 0 0 0 -0.9138 2.9007 0.3054 H 0 0 0 0 0 0 2.0798 1.8301 -0.8086 H 0 0 0 0 0 0 1.1410 3.2007 -0.2468 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 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 24 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 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 22 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 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03370361 > 5_S_24_7_4_6 > -40.669 > 5.28917e-05 > 1 > 5_S_24_7_4_6 > 5_S_24_7_4_6 > ZINC03370361-916 $$$$ ZINC03382233 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.0160 2.6307 1.7848 C 0 0 0 0 0 0 -0.3837 3.3430 2.9441 C 0 0 0 0 0 0 -1.4931 2.9182 3.7001 C 0 0 0 0 0 0 -2.2287 1.7814 3.3161 C 0 0 0 0 0 0 -1.8606 1.0697 2.1567 C 0 0 0 0 0 0 -0.7554 1.4948 1.3865 C 0 0 0 0 0 0 -0.3731 0.7429 0.1266 C 0 0 0 0 0 0 -1.1028 1.2971 -1.1064 C 0 0 0 0 0 0 -0.7294 0.5743 -2.3195 N 0 0 0 0 0 0 -1.2394 0.8612 -3.5213 C 0 0 0 0 0 0 -2.0639 1.7520 -3.7136 O 0 0 0 0 0 0 -0.7859 0.0455 -4.7255 C 0 0 0 0 0 0 -2.1022 -0.2941 -6.8063 C 0 0 0 0 0 0 -2.5524 0.2647 -8.1705 C 0 0 0 0 0 0 -1.4738 0.1281 -9.2596 C 0 0 0 0 0 0 -0.2885 1.0918 -9.1084 C 0 0 0 0 0 0 0.4035 1.0413 -7.7358 C 0 0 0 0 0 0 -0.4609 1.6428 -6.6109 C 0 0 0 0 0 0 -1.9747 3.8153 5.1724 S 0 0 0 0 0 0 -0.8878 4.7331 5.5361 O 0 0 0 0 0 0 -3.3577 4.2840 5.0233 O 0 0 0 0 0 0 -1.9920 2.6062 6.3659 N 0 0 0 0 0 0 0.8321 2.9668 1.2053 H 0 0 0 0 0 0 0.1726 4.2160 3.2551 H 0 0 0 0 0 0 -3.0746 1.4733 3.9143 H 0 0 0 0 0 0 -2.4354 0.2025 1.8641 H 0 0 0 0 0 0 -0.6049 -0.3144 0.2644 H 0 0 0 0 0 0 0.7077 0.8081 -0.0075 H 0 0 0 0 0 0 -2.1828 1.2289 -0.9590 H 0 0 0 0 0 0 -0.8709 2.3573 -1.2287 H 0 0 0 0 0 0 -0.0589 -0.1744 -2.2172 H 0 0 0 0 0 0 0.3029 -0.0053 -4.7787 H 0 0 0 0 0 0 -1.1517 -0.9737 -4.5898 H 0 0 0 0 0 0 -1.4993 -1.1907 -6.9620 H 0 0 0 0 0 0 -2.9842 -0.6199 -6.2516 H 0 0 0 0 0 0 -2.9189 1.2897 -8.0944 H 0 0 0 0 0 0 -3.4123 -0.3217 -8.5001 H 0 0 0 0 0 0 -1.9336 0.3051 -10.2341 H 0 0 0 0 0 0 -1.1105 -0.9006 -9.2986 H 0 0 0 0 0 0 -0.6140 2.1115 -9.3234 H 0 0 0 0 0 0 0.4448 0.8572 -9.8827 H 0 0 0 0 0 0 1.3134 1.6395 -7.8143 H 0 0 0 0 0 0 0.7408 0.0318 -7.4959 H 0 0 0 0 0 0 -1.0584 2.4673 -7.0037 H 0 0 0 0 0 0 0.1848 2.1067 -5.8627 H 0 0 0 0 0 0 -1.0322 2.4045 6.6364 H 0 0 0 0 0 0 -2.5167 2.9604 7.1632 H 0 0 0 0 0 0 -1.3687 0.6698 -5.9406 N 0 3 0 0 0 0 -2.0736 1.2617 -5.4992 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03382233 > -3.25599 > 5.78333e-05 > 1 > ZINC03382233-917 $$$$ ZINC03387674 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 2.3208 1.2691 0.2446 C 0 0 0 0 0 0 0.7900 1.2421 0.3695 C 0 0 0 0 0 0 0.2425 -0.1059 0.1477 N 0 0 0 0 0 0 0.3515 -1.0725 1.2517 C 0 0 0 0 0 0 -0.9090 -1.0284 2.1226 C 0 0 0 0 0 0 -0.2523 -0.6221 -1.4341 S 0 0 0 0 0 0 -1.0536 -1.8426 -1.2637 O 0 0 0 0 0 0 -0.8040 0.5520 -2.1267 O 0 0 0 0 0 0 1.2960 -1.0729 -2.2190 C 0 0 0 0 0 0 1.8253 -0.2626 -3.2418 C 0 0 0 0 0 0 3.0467 -0.6154 -3.8478 C 0 0 0 0 0 0 3.7341 -1.7731 -3.4288 C 0 0 0 0 0 0 3.2061 -2.5926 -2.3995 C 0 0 0 0 0 0 1.9763 -2.2324 -1.8021 C 0 0 0 0 0 0 3.9049 -3.8199 -1.9263 C 0 0 0 0 0 0 3.4839 -4.5265 -1.0117 O 0 0 0 0 0 0 5.0594 -4.0553 -2.5927 O 0 0 0 0 0 0 5.8717 -5.1885 -2.2750 C 0 0 1 0 0 0 5.2507 -6.0522 -2.0264 H 0 0 0 0 0 0 6.7064 -5.5515 -3.5105 C 0 0 0 0 0 0 6.7844 -4.8881 -1.0716 C 0 0 0 0 0 0 7.3556 -5.7917 -0.4755 O 0 0 0 0 0 0 6.9642 -3.6206 -0.7129 N 0 0 0 0 0 0 2.8004 0.6069 0.9649 H 0 0 0 0 0 0 2.6476 0.9747 -0.7517 H 0 0 0 0 0 0 2.6994 2.2754 0.4251 H 0 0 0 0 0 0 0.3451 1.9363 -0.3450 H 0 0 0 0 0 0 0.4882 1.5936 1.3567 H 0 0 0 0 0 0 0.4776 -2.0779 0.8501 H 0 0 0 0 0 0 1.2350 -0.8660 1.8553 H 0 0 0 0 0 0 -1.7968 -1.2659 1.5348 H 0 0 0 0 0 0 -0.8469 -1.7530 2.9345 H 0 0 0 0 0 0 -1.0550 -0.0430 2.5650 H 0 0 0 0 0 0 1.2903 0.6224 -3.5554 H 0 0 0 0 0 0 3.4537 0.0013 -4.6366 H 0 0 0 0 0 0 4.6670 -2.0240 -3.9140 H 0 0 0 0 0 0 1.5394 -2.8434 -1.0255 H 0 0 0 0 0 0 7.3417 -6.4157 -3.3112 H 0 0 0 0 0 0 6.0646 -5.8016 -4.3550 H 0 0 0 0 0 0 7.3523 -4.7261 -3.8111 H 0 0 0 0 0 0 6.5054 -2.8891 -1.2302 H 0 0 0 0 0 0 7.5633 -3.4309 0.0739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 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 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03387674 > 18_S_17_21_20_19 > -41.1317 > 8.4643e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03387674-918 $$$$ ZINC03387713 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 1.7026 1.6277 -0.2599 C 0 0 0 0 0 0 0.1989 1.3128 -0.2398 C 0 0 0 0 0 0 -0.0621 -0.1338 -0.1632 N 0 0 0 0 0 0 0.1110 -0.7854 1.1446 C 0 0 0 0 0 0 -1.2247 -0.8322 1.8949 C 0 0 0 0 0 0 -0.2703 -1.0830 -1.6015 S 0 0 0 0 0 0 -0.8469 -2.3724 -1.1939 O 0 0 0 0 0 0 -0.9465 -0.2351 -2.5946 O 0 0 0 0 0 0 1.4132 -1.3706 -2.1480 C 0 0 0 0 0 0 1.9083 -0.6943 -3.2795 C 0 0 0 0 0 0 3.2350 -0.9150 -3.6973 C 0 0 0 0 0 0 4.0592 -1.8110 -2.9856 C 0 0 0 0 0 0 3.5638 -2.4993 -1.8497 C 0 0 0 0 0 0 2.2306 -2.2704 -1.4387 C 0 0 0 0 0 0 4.4042 -3.4504 -1.0706 C 0 0 0 0 0 0 4.0522 -3.9464 -0.0006 O 0 0 0 0 0 0 5.5791 -3.7147 -1.6620 O 0 0 0 0 0 0 6.5049 -4.5854 -1.0183 C 0 0 0 0 0 0 7.7181 -4.7989 -1.9255 C 0 0 0 0 0 0 8.7850 -5.1888 -1.4698 O 0 0 0 0 0 0 7.5800 -4.5578 -3.2257 N 0 0 0 0 0 0 2.1940 1.1883 -1.1267 H 0 0 0 0 0 0 1.8649 2.7047 -0.3080 H 0 0 0 0 0 0 2.2088 1.2626 0.6331 H 0 0 0 0 0 0 -0.2795 1.7210 -1.1312 H 0 0 0 0 0 0 -0.2758 1.8073 0.6083 H 0 0 0 0 0 0 0.4831 -1.8001 1.0039 H 0 0 0 0 0 0 0.8585 -0.2603 1.7386 H 0 0 0 0 0 0 -1.1123 -1.3272 2.8595 H 0 0 0 0 0 0 -1.6157 0.1688 2.0767 H 0 0 0 0 0 0 -1.9727 -1.3850 1.3248 H 0 0 0 0 0 0 1.2682 -0.0089 -3.8165 H 0 0 0 0 0 0 3.6198 -0.3944 -4.5628 H 0 0 0 0 0 0 5.0764 -1.9559 -3.3203 H 0 0 0 0 0 0 1.8200 -2.7865 -0.5828 H 0 0 0 0 0 0 6.8347 -4.1579 -0.0695 H 0 0 0 0 0 0 6.0502 -5.5556 -0.8092 H 0 0 0 0 0 0 6.6915 -4.2307 -3.5701 H 0 0 0 0 0 0 8.3736 -4.7019 -3.8287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 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 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03387713 > -38.9231 > 8.79321e-05 > 1 > ZINC03387713-919 $$$$ ZINC03388810 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.4167 1.1367 -0.0803 C 0 0 0 0 0 0 -3.5475 1.9673 0.0517 C 0 0 0 0 0 0 -3.3994 3.3564 0.2557 C 0 0 0 0 0 0 -2.0956 3.9007 0.3470 C 0 0 0 0 0 0 -0.9678 3.0679 0.2173 C 0 0 0 0 0 0 -1.1163 1.6841 -0.0086 C 0 0 0 0 0 0 0.1032 0.8149 -0.1108 C 0 0 0 0 0 0 1.1342 1.0752 0.4954 O 0 0 0 0 0 0 0.0284 -0.2124 -0.9466 N 0 0 0 0 0 0 -4.5859 4.1254 0.4135 N 0 0 0 0 0 0 -4.7460 5.4523 0.2731 C 0 0 0 0 0 0 -3.8747 6.2422 -0.0855 O 0 0 0 0 0 0 -6.1280 6.0331 0.5528 C 0 0 0 0 0 0 -7.1070 8.1866 -0.2355 C 0 0 0 0 0 0 -6.8192 9.6879 -0.3955 C 0 0 0 0 0 0 -6.5767 10.3836 0.9610 C 0 0 0 0 0 0 -5.4870 9.6197 1.7424 C 0 0 0 0 0 0 -5.8082 8.1221 1.8637 C 0 0 0 0 0 0 -6.1280 11.8299 0.7284 C 0 0 0 0 0 0 -5.1172 12.0542 0.0795 O 0 0 0 0 0 0 -6.8520 12.8157 1.2391 N 0 0 0 0 0 0 -2.5545 0.0737 -0.2158 H 0 0 0 0 0 0 -4.5281 1.5172 -0.0025 H 0 0 0 0 0 0 -1.9245 4.9502 0.5322 H 0 0 0 0 0 0 0.0243 3.4916 0.2986 H 0 0 0 0 0 0 0.8491 -0.7878 -1.0506 H 0 0 0 0 0 0 -0.8025 -0.3684 -1.4897 H 0 0 0 0 0 0 -5.4073 3.5798 0.6260 H 0 0 0 0 0 0 -6.7996 5.6720 -0.2277 H 0 0 0 0 0 0 -6.5159 5.6755 1.5081 H 0 0 0 0 0 0 -7.2011 7.7370 -1.2258 H 0 0 0 0 0 0 -8.0613 8.0373 0.2729 H 0 0 0 0 0 0 -7.6507 10.1694 -0.9137 H 0 0 0 0 0 0 -5.9513 9.8196 -1.0464 H 0 0 0 0 0 0 -7.5031 10.3803 1.5380 H 0 0 0 0 0 0 -5.3726 10.0537 2.7376 H 0 0 0 0 0 0 -4.5167 9.7418 1.2545 H 0 0 0 0 0 0 -6.6949 7.9776 2.4837 H 0 0 0 0 0 0 -4.9822 7.6194 2.3710 H 0 0 0 0 0 0 -7.6876 12.6570 1.7780 H 0 0 0 0 0 0 -6.5275 13.7576 1.0677 H 0 0 0 0 0 0 -6.0231 7.5142 0.5247 N 0 3 0 0 0 0 -5.1492 7.6435 0.0141 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 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03388810 > -45.8986 > 7.94814e-05 > 1 > ZINC03388810-920 $$$$ ZINC03389295 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.5000 -2.8947 -0.5105 C 0 0 0 0 0 0 5.8405 -2.5957 -1.8663 C 0 0 0 0 0 0 4.4151 -2.9728 -1.8726 N 0 0 0 0 0 0 4.1752 -4.4032 -2.1806 C 0 0 2 0 0 0 5.1375 -4.8959 -2.3330 H 0 0 0 0 0 0 3.3762 -4.6620 -3.4810 C 0 0 0 0 0 0 2.9497 -6.1397 -3.5185 C 0 0 0 0 0 0 3.0495 -6.7689 -1.8136 S 0 0 0 0 0 0 4.2009 -7.6752 -1.7335 O 0 0 0 0 0 0 1.7158 -7.1665 -1.3502 O 0 0 0 0 0 0 3.5135 -5.1975 -1.0443 C 0 0 0 0 0 0 3.4147 -2.0886 -1.6082 C 0 0 0 0 0 0 2.2262 -2.4159 -1.6433 O 0 0 0 0 0 0 3.7645 -0.6363 -1.2416 C 0 0 0 0 0 0 2.5908 0.0450 -0.8192 O 0 0 0 0 0 0 2.6581 1.3341 -0.4585 C 0 0 0 0 0 0 3.6987 1.9916 -0.4568 O 0 0 0 0 0 0 1.3297 1.8620 -0.0673 C 0 0 0 0 0 0 1.1836 3.1379 0.3343 C 0 0 0 0 0 0 -0.1731 3.6945 0.7370 C 0 0 0 0 0 0 -1.3385 2.6983 0.6447 C 0 0 0 0 0 0 -2.4760 3.0434 0.9431 O 0 0 0 0 0 0 -1.0685 1.4489 0.2295 N 0 0 0 0 0 0 0.2284 1.0150 -0.1239 N 0 0 0 0 0 0 7.5537 -2.6130 -0.5227 H 0 0 0 0 0 0 6.0247 -2.3464 0.3033 H 0 0 0 0 0 0 6.4510 -3.9569 -0.2677 H 0 0 0 0 0 0 6.3714 -3.1360 -2.6518 H 0 0 0 0 0 0 5.9939 -1.5488 -2.1277 H 0 0 0 0 0 0 2.4716 -4.0552 -3.5070 H 0 0 0 0 0 0 3.9545 -4.3939 -4.3656 H 0 0 0 0 0 0 3.6178 -6.7535 -4.1209 H 0 0 0 0 0 0 1.9301 -6.2788 -3.8761 H 0 0 0 0 0 0 4.1653 -5.4011 -0.1968 H 0 0 0 0 0 0 2.5888 -4.7465 -0.6856 H 0 0 0 0 0 0 4.1873 -0.1358 -2.1144 H 0 0 0 0 0 0 4.5046 -0.6213 -0.4401 H 0 0 0 0 0 0 2.0292 3.8097 0.3834 H 0 0 0 0 0 0 -0.1130 4.0596 1.7620 H 0 0 0 0 0 0 -0.4028 4.5519 0.1047 H 0 0 0 0 0 0 -1.8089 0.7656 0.1573 H 0 0 0 0 0 0 0.3677 0.0611 -0.4400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03389295 > 4_R_3_11_6_5 > -31.617 > 9.8959e-05 > 1 > 4_R_3_11_6_5 > 4_R_3_11_6_5 > ZINC03389295-921 $$$$ ZINC03390775 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0118 -3.3107 -0.4876 C 0 0 0 0 0 0 0.4735 -2.0078 -0.2521 C 0 0 0 0 0 0 1.3434 -1.3834 -1.1814 C 0 0 0 0 0 0 1.7203 -2.0889 -2.3472 C 0 0 0 0 0 0 1.2378 -3.3916 -2.5751 C 0 0 0 0 0 0 0.3690 -4.0046 -1.6525 C 0 0 0 0 0 0 1.7273 -4.2744 -4.0576 S 0 0 0 0 0 0 0.7748 -5.3712 -4.2841 O 0 0 0 0 0 0 2.0213 -3.2922 -5.1109 O 0 0 0 0 0 0 3.2281 -4.9956 -3.6021 N 0 0 0 0 0 0 4.4514 -4.1961 -3.4969 C 0 0 0 0 0 0 5.1802 -4.7506 -2.2707 C 0 0 0 0 0 0 4.7089 -6.2008 -2.1963 C 0 0 0 0 0 0 3.2597 -6.1331 -2.6815 C 0 0 0 0 0 0 1.8778 -0.0109 -0.9652 C 0 0 0 0 0 0 2.7580 0.4952 -1.6596 O 0 0 0 0 0 0 1.2864 0.6231 0.0580 O 0 0 0 0 0 0 1.7152 1.9348 0.4129 C 0 0 0 0 0 0 0.8267 2.4805 1.5282 C 0 0 0 0 0 0 1.3236 3.2497 2.3483 O 0 0 0 0 0 0 -0.4562 2.0640 1.5013 N 0 0 0 0 0 0 -1.4477 2.3803 2.3445 C 0 0 0 0 0 0 -1.3823 3.1154 3.3186 O 0 0 0 0 0 0 -2.5996 1.7994 2.0339 N 0 0 0 0 0 0 -0.6752 -3.7799 0.2253 H 0 0 0 0 0 0 0.1744 -1.5010 0.6546 H 0 0 0 0 0 0 2.3759 -1.6383 -3.0798 H 0 0 0 0 0 0 0.0015 -5.0023 -1.8467 H 0 0 0 0 0 0 5.0372 -4.3336 -4.4068 H 0 0 0 0 0 0 4.2306 -3.1328 -3.4004 H 0 0 0 0 0 0 4.8619 -4.2114 -1.3774 H 0 0 0 0 0 0 6.2642 -4.6602 -2.3487 H 0 0 0 0 0 0 4.8014 -6.6283 -1.1974 H 0 0 0 0 0 0 5.2964 -6.8155 -2.8799 H 0 0 0 0 0 0 2.5819 -5.9456 -1.8481 H 0 0 0 0 0 0 2.9353 -7.0453 -3.1848 H 0 0 0 0 0 0 2.7522 1.9153 0.7537 H 0 0 0 0 0 0 1.6602 2.6134 -0.4403 H 0 0 0 0 0 0 -0.6554 1.4291 0.7505 H 0 0 0 0 0 0 -2.7376 1.1940 1.2447 H 0 0 0 0 0 0 -3.3677 2.0212 2.6507 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 15 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 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 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03390775 > -50.0257 > 0.000116245 > 1 > ZINC03390775-922 $$$$ ZINC03395890 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.7580 -9.3966 -2.9775 C 0 0 0 0 0 0 -4.6542 -8.3893 -2.2305 C 0 0 0 0 0 0 -5.3046 -9.1307 -1.0423 C 0 0 0 0 0 0 -5.7859 -7.9193 -3.1655 C 0 0 0 0 0 0 -3.8115 -7.1773 -1.7929 C 0 0 0 0 0 0 -3.1535 -6.3965 -2.7706 C 0 0 0 0 0 0 -2.3743 -5.2828 -2.4058 C 0 0 0 0 0 0 -2.2290 -4.9152 -1.0558 C 0 0 0 0 0 0 -2.8828 -5.6912 -0.0688 C 0 0 0 0 0 0 -3.6627 -6.8058 -0.4347 C 0 0 0 0 0 0 -1.4507 -3.8109 -0.7900 O 0 0 0 0 0 0 -1.2887 -3.4162 0.5681 C 0 0 0 0 0 0 -0.4284 -2.1919 0.5723 C 0 0 0 0 0 0 0.7678 -2.0951 1.1636 N 0 0 0 0 0 0 1.2146 -0.7988 0.9173 N 0 0 0 0 0 0 0.2574 -0.2056 0.1959 C 0 0 0 0 0 0 -0.7675 -1.0390 -0.0241 N 0 0 0 0 0 0 -1.9474 -0.7561 -0.7500 N 0 0 0 0 0 0 0.2824 1.4475 -0.4158 S 0 0 0 0 0 0 1.9153 1.9554 0.2264 C 0 0 0 0 0 0 2.3022 3.3952 -0.1093 C 0 0 0 0 0 0 3.3905 3.8462 0.2215 O 0 0 0 0 0 0 1.4262 4.1454 -0.7681 N 0 0 0 0 0 0 -2.9348 -9.7327 -2.3460 H 0 0 0 0 0 0 -4.3191 -10.2805 -3.2824 H 0 0 0 0 0 0 -3.3215 -8.9693 -3.8801 H 0 0 0 0 0 0 -5.9791 -8.4819 -0.4824 H 0 0 0 0 0 0 -5.8945 -9.9826 -1.3825 H 0 0 0 0 0 0 -4.5558 -9.5202 -0.3515 H 0 0 0 0 0 0 -5.4033 -7.4531 -4.0733 H 0 0 0 0 0 0 -6.4178 -8.7517 -3.4768 H 0 0 0 0 0 0 -6.4265 -7.1890 -2.6698 H 0 0 0 0 0 0 -3.2395 -6.6472 -3.8172 H 0 0 0 0 0 0 -1.8798 -4.7045 -3.1724 H 0 0 0 0 0 0 -2.8045 -5.4579 0.9817 H 0 0 0 0 0 0 -4.1385 -7.3631 0.3567 H 0 0 0 0 0 0 -0.8029 -4.2017 1.1491 H 0 0 0 0 0 0 -2.2477 -3.1760 1.0292 H 0 0 0 0 0 0 -1.8193 0.1568 -1.1655 H 0 0 0 0 0 0 -1.9953 -1.4280 -1.5042 H 0 0 0 0 0 0 1.9288 1.8420 1.3111 H 0 0 0 0 0 0 2.6830 1.2913 -0.1729 H 0 0 0 0 0 0 0.5395 3.7392 -1.0264 H 0 0 0 0 0 0 1.6734 5.0952 -0.9922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 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 19 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03395890 > -15.8115 > 0.000103529 > 1 > ZINC03395890-923 $$$$ ZINC03398208 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.1797 -3.7115 7.7490 C 0 0 0 0 0 0 1.4041 -2.8665 7.3587 C 0 0 0 0 0 0 1.1214 -2.0213 6.1030 C 0 0 0 0 0 0 0.6514 -2.8999 4.9217 C 0 0 0 0 0 0 -0.5800 -3.7417 5.3249 C 0 0 0 0 0 0 -0.2997 -4.5886 6.5800 C 0 0 0 0 0 0 0.4042 -2.0848 3.6593 C 0 0 0 0 0 0 -0.4079 -1.1685 3.5331 O 0 0 0 0 0 0 1.2416 -2.4906 2.7057 N 0 0 0 0 0 0 2.0310 -3.4801 3.1454 C 0 0 0 0 0 0 2.8923 -4.0456 2.4850 O 0 0 0 0 0 0 1.7279 -3.7365 4.4190 N 0 0 0 0 0 0 1.2389 -1.9728 1.3348 C 0 0 0 0 0 0 0.6072 -0.1722 -0.2541 C 0 0 0 0 0 0 0.2253 1.3123 -0.3668 C 0 0 0 0 0 0 1.3591 2.2417 0.1150 C 0 0 0 0 0 0 1.8106 1.8138 1.5270 C 0 0 0 0 0 0 2.1583 0.3189 1.5902 C 0 0 0 0 0 0 0.8635 3.6908 0.1466 C 0 0 0 0 0 0 -0.0822 3.9941 0.8591 O 0 0 0 0 0 0 1.4761 4.5934 -0.6064 N 0 0 0 0 0 0 0.4192 -4.3380 8.6098 H 0 0 0 0 0 0 -0.6309 -3.0548 8.0695 H 0 0 0 0 0 0 2.2614 -3.5188 7.1875 H 0 0 0 0 0 0 1.6807 -2.2156 8.1894 H 0 0 0 0 0 0 2.0112 -1.4488 5.8361 H 0 0 0 0 0 0 0.3500 -1.2853 6.3389 H 0 0 0 0 0 0 -1.4243 -3.0791 5.5264 H 0 0 0 0 0 0 -0.8968 -4.3898 4.5059 H 0 0 0 0 0 0 0.4497 -5.3499 6.3597 H 0 0 0 0 0 0 -1.2018 -5.1284 6.8717 H 0 0 0 0 0 0 2.1820 -4.4500 4.9708 H 0 0 0 0 0 0 0.4467 -2.5204 0.8207 H 0 0 0 0 0 0 2.1623 -2.2519 0.8218 H 0 0 0 0 0 0 -0.2481 -0.7809 -0.5532 H 0 0 0 0 0 0 1.4181 -0.4065 -0.9467 H 0 0 0 0 0 0 -0.0309 1.5494 -1.4013 H 0 0 0 0 0 0 -0.6837 1.4961 0.2111 H 0 0 0 0 0 0 2.2041 2.1624 -0.5713 H 0 0 0 0 0 0 1.0279 2.0335 2.2572 H 0 0 0 0 0 0 2.6746 2.4066 1.8334 H 0 0 0 0 0 0 2.4236 0.0584 2.6163 H 0 0 0 0 0 0 3.0375 0.1103 0.9776 H 0 0 0 0 0 0 2.2565 4.3670 -1.2010 H 0 0 0 0 0 0 1.1254 5.5403 -0.5636 H 0 0 0 0 0 0 1.0134 -0.5130 1.1344 N 0 3 0 0 0 0 0.2249 -0.2747 1.7315 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 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03398208 > -7.48718 > 0.000103161 > 1 > ZINC03398208-924 $$$$ ZINC03399713 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.5215 0.7267 -2.2262 C 0 0 0 0 0 0 4.0479 2.1318 -2.6268 C 0 0 1 0 0 0 4.8868 2.5555 -3.1817 H 0 0 0 0 0 0 2.8466 2.1095 -3.5894 C 0 0 0 0 0 0 2.5656 3.5195 -4.1248 C 0 0 0 0 0 0 2.3550 4.4951 -2.9607 C 0 0 0 0 0 0 3.5168 4.4478 -1.9463 C 0 0 0 0 0 0 3.7941 3.0667 -1.4929 N 0 0 1 0 0 0 3.1551 2.5809 0.0707 S 0 0 0 0 0 0 3.2572 3.7460 0.9625 O 0 0 0 0 0 0 3.8147 1.3293 0.4725 O 0 0 0 0 0 0 1.4111 2.2167 -0.2439 C 0 0 0 0 0 0 1.0718 0.8720 -0.4985 C 0 0 0 0 0 0 -0.2643 0.4910 -0.7430 C 0 0 0 0 0 0 -1.2672 1.4862 -0.7185 C 0 0 0 0 0 0 -0.9371 2.8296 -0.4543 C 0 0 0 0 0 0 0.4053 3.2180 -0.2097 C 0 0 0 0 0 0 0.7663 4.5280 0.0297 O 0 0 0 0 0 0 -0.2507 5.4956 0.2392 C 0 0 0 0 0 0 -0.5706 -0.9390 -1.0258 C 0 0 0 0 0 0 0.2938 -1.7927 -1.2195 O 0 0 0 0 0 0 -1.8870 -1.1970 -1.0393 O 0 0 0 0 0 0 -2.3372 -2.5158 -1.3342 C 0 0 0 0 0 0 -3.8587 -2.5754 -1.1889 C 0 0 0 0 0 0 -4.5159 -3.4252 -1.7753 O 0 0 0 0 0 0 -4.4484 -1.6825 -0.3997 N 0 0 0 0 0 0 3.7306 0.1373 -1.7665 H 0 0 0 0 0 0 4.8604 0.1712 -3.1008 H 0 0 0 0 0 0 5.3624 0.7748 -1.5333 H 0 0 0 0 0 0 3.0512 1.4400 -4.4258 H 0 0 0 0 0 0 1.9634 1.7125 -3.0892 H 0 0 0 0 0 0 3.4047 3.8542 -4.7358 H 0 0 0 0 0 0 1.6897 3.5106 -4.7739 H 0 0 0 0 0 0 2.2455 5.5104 -3.3432 H 0 0 0 0 0 0 1.4145 4.2623 -2.4670 H 0 0 0 0 0 0 3.3005 5.0938 -1.0948 H 0 0 0 0 0 0 4.4220 4.8502 -2.4018 H 0 0 0 0 0 0 1.8539 0.1268 -0.4992 H 0 0 0 0 0 0 -2.3003 1.2348 -0.9115 H 0 0 0 0 0 0 -1.7399 3.5506 -0.4545 H 0 0 0 0 0 0 -0.8351 5.6614 -0.6665 H 0 0 0 0 0 0 -0.9156 5.2089 1.0552 H 0 0 0 0 0 0 0.2112 6.4450 0.5101 H 0 0 0 0 0 0 -2.0595 -2.7951 -2.3523 H 0 0 0 0 0 0 -1.8927 -3.2442 -0.6533 H 0 0 0 0 0 0 -3.8828 -0.9900 0.0644 H 0 0 0 0 0 0 -5.4492 -1.7216 -0.2945 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 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 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03399713 > 2_S_8_4_1_3 > -11.3042 > 6.42638e-05 > 1 > 2_S_8_4_1_3 > 8_R_9_2_7 > 2_S_8_4_1_3 > 8_R_9_2_7 > ZINC03399713-925 $$$$ ZINC03406060 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -8.3903 -5.6310 0.5860 C 0 0 0 0 0 0 -7.0052 -5.6974 0.8922 O 0 0 0 0 0 0 -6.2526 -4.5528 0.7498 C 0 0 0 0 0 0 -4.8891 -4.6401 1.0921 C 0 0 0 0 0 0 -4.0422 -3.5205 0.9786 C 0 0 0 0 0 0 -4.5474 -2.2872 0.5132 C 0 0 0 0 0 0 -5.9143 -2.1939 0.1742 C 0 0 0 0 0 0 -6.7618 -3.3137 0.2889 C 0 0 0 0 0 0 -3.6858 -1.1098 0.3801 C 0 0 0 0 0 0 -4.1023 0.1345 0.6594 N 0 0 0 0 0 0 -3.0327 0.9868 0.4104 N 0 0 0 0 0 0 -2.0369 0.2070 -0.0131 C 0 0 0 0 0 0 -2.4089 -1.0801 -0.0494 N 0 0 0 0 0 0 -1.6155 -2.1668 -0.4946 N 0 0 0 0 0 0 -0.4406 0.7628 -0.5084 S 0 0 0 0 0 0 -0.3396 2.2484 0.5332 C 0 0 0 0 0 0 1.0182 2.9299 0.4373 C 0 0 0 0 0 0 1.7604 2.9032 1.4166 O 0 0 0 0 0 0 1.2820 3.5072 -0.7517 N 0 0 0 0 0 0 2.3901 4.1643 -1.1239 C 0 0 0 0 0 0 3.3919 4.3685 -0.4535 O 0 0 0 0 0 0 2.3312 4.6179 -2.3700 N 0 0 0 0 0 0 -8.9051 -4.9092 1.2216 H 0 0 0 0 0 0 -8.5552 -5.3740 -0.4612 H 0 0 0 0 0 0 -8.8444 -6.6062 0.7610 H 0 0 0 0 0 0 -4.4915 -5.5784 1.4507 H 0 0 0 0 0 0 -3.0040 -3.6141 1.2610 H 0 0 0 0 0 0 -6.3175 -1.2536 -0.1747 H 0 0 0 0 0 0 -7.7995 -3.1940 0.0184 H 0 0 0 0 0 0 -1.9497 -2.4247 -1.4126 H 0 0 0 0 0 0 -0.6704 -1.8230 -0.5996 H 0 0 0 0 0 0 -1.1214 2.9556 0.2544 H 0 0 0 0 0 0 -0.5237 1.9672 1.5713 H 0 0 0 0 0 0 0.5458 3.4140 -1.4252 H 0 0 0 0 0 0 1.5431 4.4966 -2.9799 H 0 0 0 0 0 0 3.1507 5.1194 -2.6792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03406060 > -18.7742 > 0.000101744 > 1 > ZINC03406060-926 $$$$ ZINC03406063 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.2897 5.6526 -2.6385 C 0 0 0 0 0 0 2.2539 4.8520 -1.9977 N 0 0 0 0 0 0 2.3977 4.3135 -0.7791 C 0 0 0 0 0 0 3.4237 4.4628 -0.1215 O 0 0 0 0 0 0 1.3081 3.6233 -0.4115 N 0 0 0 0 0 0 1.0933 2.9538 0.7359 C 0 0 0 0 0 0 1.8745 2.8538 1.6789 O 0 0 0 0 0 0 -0.2585 2.2605 0.8316 C 0 0 0 0 0 0 -0.4208 0.8947 -0.3564 S 0 0 0 0 0 0 -1.9919 0.2871 0.1593 C 0 0 0 0 0 0 -2.9575 1.0146 0.7226 N 0 0 0 0 0 0 -4.0187 0.1410 0.9302 N 0 0 0 0 0 0 -3.6279 -1.0633 0.4869 C 0 0 0 0 0 0 -2.3756 -0.9865 -0.0049 N 0 0 0 0 0 0 -1.6163 -2.0161 -0.6149 N 0 0 0 0 0 0 -4.4897 -2.2472 0.5315 C 0 0 0 0 0 0 -5.8720 -2.1142 0.2797 C 0 0 0 0 0 0 -6.7202 -3.2389 0.3118 C 0 0 0 0 0 0 -6.1962 -4.5230 0.6007 C 0 0 0 0 0 0 -4.8170 -4.6502 0.8568 C 0 0 0 0 0 0 -3.9692 -3.5260 0.8258 C 0 0 0 0 0 0 -6.9484 -5.6755 0.6523 O 0 0 0 0 0 0 -8.3474 -5.5730 0.4311 C 0 0 0 0 0 0 2.9610 5.9886 -3.6218 H 0 0 0 0 0 0 3.5253 6.5322 -2.0368 H 0 0 0 0 0 0 4.2053 5.0719 -2.7627 H 0 0 0 0 0 0 1.4008 4.7172 -2.5138 H 0 0 0 0 0 0 0.5501 3.5850 -1.0660 H 0 0 0 0 0 0 -1.0522 2.9913 0.6732 H 0 0 0 0 0 0 -0.3869 1.8689 1.8419 H 0 0 0 0 0 0 -2.0208 -2.1869 -1.5250 H 0 0 0 0 0 0 -0.6832 -1.6541 -0.7585 H 0 0 0 0 0 0 -6.2864 -1.1399 0.0622 H 0 0 0 0 0 0 -7.7701 -3.0879 0.1131 H 0 0 0 0 0 0 -4.4077 -5.6238 1.0844 H 0 0 0 0 0 0 -2.9182 -3.6523 1.0395 H 0 0 0 0 0 0 -8.8221 -4.9278 1.1716 H 0 0 0 0 0 0 -8.5664 -5.1982 -0.5696 H 0 0 0 0 0 0 -8.7986 -6.5614 0.5183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03406063 > -5.99311 > 0.000115516 > 1 > ZINC03406063-927 $$$$ ZINC03406234 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.3590 -12.4065 1.2430 C 0 0 0 0 0 0 5.8330 -11.1857 0.6936 O 0 0 0 0 0 0 5.0475 -10.0629 0.8317 C 0 0 0 0 0 0 5.5551 -8.8610 0.3012 C 0 0 0 0 0 0 4.8215 -7.6624 0.3956 C 0 0 0 0 0 0 3.5570 -7.6467 1.0231 C 0 0 0 0 0 0 3.0469 -8.8478 1.5608 C 0 0 0 0 0 0 3.7813 -10.0466 1.4671 C 0 0 0 0 0 0 2.7715 -6.4146 1.1282 C 0 0 0 0 0 0 2.0305 -6.1097 2.2039 N 0 0 0 0 0 0 1.4225 -4.8865 1.9452 N 0 0 0 0 0 0 1.8244 -4.5306 0.7246 C 0 0 0 0 0 0 2.6485 -5.4464 0.1995 N 0 0 0 0 0 0 3.2163 -5.4020 -1.0966 N 0 0 0 0 0 0 1.3555 -3.0676 -0.1416 S 0 0 0 0 0 0 0.1852 -2.3817 1.0827 C 0 0 0 0 0 0 -0.4665 -1.0604 0.6752 C 0 0 0 0 0 0 -1.4094 -0.6206 1.3277 O 0 0 0 0 0 0 0.0371 -0.4285 -0.3934 N 0 0 0 0 0 0 -0.4276 0.8118 -0.9229 C 0 0 0 0 0 0 -0.3671 1.0059 -2.4232 C 0 0 0 0 0 0 0.5949 1.7459 -1.5345 C 0 0 0 0 0 0 5.2178 -12.3301 2.3220 H 0 0 0 0 0 0 4.4232 -12.7170 0.7763 H 0 0 0 0 0 0 6.0932 -13.1914 1.0620 H 0 0 0 0 0 0 6.5222 -8.8606 -0.1801 H 0 0 0 0 0 0 5.2414 -6.7534 -0.0089 H 0 0 0 0 0 0 2.0838 -8.8490 2.0517 H 0 0 0 0 0 0 3.3503 -10.9394 1.8932 H 0 0 0 0 0 0 2.7657 -6.1243 -1.6407 H 0 0 0 0 0 0 2.9494 -4.5130 -1.4979 H 0 0 0 0 0 0 0.7028 -2.2256 2.0298 H 0 0 0 0 0 0 -0.6059 -3.1093 1.2687 H 0 0 0 0 0 0 0.8052 -0.8898 -0.8585 H 0 0 0 0 0 0 -1.2652 1.2867 -0.4116 H 0 0 0 0 0 0 0.0299 0.1946 -3.0306 H 0 0 0 0 0 0 -1.1679 1.5806 -2.8850 H 0 0 0 0 0 0 0.4365 2.8148 -1.4027 H 0 0 0 0 0 0 1.6366 1.4306 -1.5462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03406234 > 23.2006 > 0.000101703 > 1 > ZINC03406234-928 $$$$ ZINC03414402 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.3945 2.6788 3.7829 C 0 0 0 0 0 0 -2.8041 3.1659 2.5237 C 0 0 0 0 0 0 -2.0500 2.8876 1.3545 C 0 0 0 0 0 0 -0.9080 2.0699 1.4973 C 0 0 0 0 0 0 -0.4894 1.5803 2.7477 C 0 0 0 0 0 0 -1.2292 1.8852 3.9106 C 0 0 0 0 0 0 -0.7640 1.3585 5.2251 C 0 0 0 0 0 0 0.2980 0.7568 5.3767 O 0 0 0 0 0 0 -1.6305 1.5996 6.2208 O 0 0 0 0 0 0 -1.3002 1.1931 7.5459 C 0 0 0 0 0 0 -2.4782 1.4877 8.4762 C 0 0 0 0 0 0 -2.3128 1.6224 9.6813 O 0 0 0 0 0 0 -3.6915 1.5842 7.9409 N 0 0 0 0 0 0 0.0053 1.6261 0.0285 S 0 0 0 0 0 0 0.3867 0.2123 0.1670 O 0 0 0 0 0 0 1.0590 2.6389 -0.1363 O 0 0 0 0 0 0 -1.1000 1.7775 -1.2109 N 0 0 0 0 0 0 -2.0703 2.6162 -1.0606 C 0 0 0 0 0 0 -2.4025 3.3237 0.1119 N 0 0 0 0 0 0 -3.1579 4.5828 -0.0309 C 0 0 0 0 0 0 -2.4051 5.6878 -0.8023 C 0 0 0 0 0 0 -1.8477 5.2815 -2.1791 C 0 0 0 0 0 0 -2.7276 4.2786 -2.9540 C 0 0 0 0 0 0 -2.9502 2.8981 -2.2812 C 0 0 0 0 0 0 -2.9902 2.9254 4.6501 H 0 0 0 0 0 0 -3.7187 3.7372 2.4841 H 0 0 0 0 0 0 0.3975 0.9624 2.7956 H 0 0 0 0 0 0 -1.0828 0.1240 7.5863 H 0 0 0 0 0 0 -0.4171 1.7283 7.9002 H 0 0 0 0 0 0 -3.7974 1.4750 6.9455 H 0 0 0 0 0 0 -4.4707 1.7713 8.5510 H 0 0 0 0 0 0 -3.4055 5.0219 0.9320 H 0 0 0 0 0 0 -4.1239 4.3870 -0.4964 H 0 0 0 0 0 0 -1.5852 6.0682 -0.1912 H 0 0 0 0 0 0 -3.0874 6.5284 -0.9350 H 0 0 0 0 0 0 -0.8460 4.8642 -2.0573 H 0 0 0 0 0 0 -1.7028 6.1791 -2.7819 H 0 0 0 0 0 0 -2.2578 4.1094 -3.9240 H 0 0 0 0 0 0 -3.6937 4.7324 -3.1773 H 0 0 0 0 0 0 -2.7879 2.1156 -3.0248 H 0 0 0 0 0 0 -3.9961 2.7830 -1.9962 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 19 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 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03414402 > -7.95858 > 9.18783e-05 > 1 > ZINC03414402-929 $$$$ ZINC03414991 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 10.8097 0.2820 4.7406 C 0 0 0 0 0 0 9.5103 0.6086 5.4683 C 0 0 0 0 0 0 9.5138 0.6410 6.6977 O 0 0 0 0 0 0 8.2972 0.8745 4.6421 C 0 0 0 0 0 0 7.0910 1.2352 5.2843 C 0 0 0 0 0 0 5.9273 1.4971 4.5354 C 0 0 0 0 0 0 5.9536 1.4157 3.1290 C 0 0 0 0 0 0 7.1482 1.0280 2.4814 C 0 0 0 0 0 0 8.3125 0.7686 3.2308 C 0 0 0 0 0 0 4.7437 1.6424 2.4222 N 0 0 0 0 0 0 4.5142 2.3890 1.3109 C 0 0 0 0 0 0 5.6116 3.4059 0.5555 S 0 0 0 0 0 0 3.1887 2.3025 0.9993 N 0 0 0 0 0 0 2.5065 1.0096 0.8976 C 0 0 0 0 0 0 1.4033 1.2445 -0.1324 C 0 0 2 0 0 0 1.7844 1.0613 -1.1391 H 0 0 0 0 0 0 1.0677 2.7211 0.0291 C 0 0 0 0 0 0 2.4167 3.3799 0.3580 C 0 0 1 0 0 0 2.9027 3.7004 -0.5649 H 0 0 0 0 0 0 2.1987 4.5598 1.3212 C 0 0 0 0 0 0 2.0378 4.3771 2.5230 O 0 0 0 0 0 0 2.1810 5.7829 0.8098 N 0 0 0 0 0 0 0.2708 0.4425 0.1132 O 0 0 0 0 0 0 11.0789 1.0917 4.0630 H 0 0 0 0 0 0 11.6186 0.1528 5.4594 H 0 0 0 0 0 0 10.7045 -0.6411 4.1717 H 0 0 0 0 0 0 7.0546 1.3159 6.3622 H 0 0 0 0 0 0 5.0188 1.7745 5.0512 H 0 0 0 0 0 0 7.1825 0.9301 1.4058 H 0 0 0 0 0 0 9.2092 0.4870 2.6993 H 0 0 0 0 0 0 3.9034 1.3199 2.8759 H 0 0 0 0 0 0 2.0821 0.7649 1.8732 H 0 0 0 0 0 0 3.1710 0.1976 0.5950 H 0 0 0 0 0 0 0.6009 3.1428 -0.8612 H 0 0 0 0 0 0 0.3633 2.8446 0.8555 H 0 0 0 0 0 0 2.3482 5.9348 -0.1710 H 0 0 0 0 0 0 2.0515 6.5512 1.4482 H 0 0 0 0 0 0 0.4965 -0.4655 -0.0243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03414991 > 15_S_23_14_17_16 > 18_S_13_20_17_19 > -13.447 > 6.10264e-05 > 1 > 15_S_23_14_17_16 > 18_S_13_20_17_19 > 15_S_23_14_17_16 > 18_S_13_20_17_19 > ZINC03414991-930 $$$$ ZINC03415918 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.0994 2.1429 1.0785 C 0 0 0 0 0 0 -0.2288 1.5387 -0.0465 C 0 0 1 0 0 0 -0.5469 2.2038 -1.3879 C 0 0 0 0 0 0 -1.6816 2.2591 -1.8715 O 0 0 0 0 0 0 0.5730 2.7561 -1.8579 N 0 0 0 0 0 0 1.5689 2.6822 -0.9669 C 0 0 0 0 0 0 2.6876 3.1879 -1.0401 O 0 0 0 0 0 0 1.1373 1.9998 0.0971 N 0 0 0 0 0 0 0.6864 3.4269 -3.1522 C 0 0 0 0 0 0 1.2214 2.4461 -4.1947 C 0 0 0 0 0 0 1.4466 1.2669 -3.8343 O 0 0 0 0 0 0 -0.3023 0.0025 -0.1655 C 0 0 0 0 0 0 -1.2241 -0.7620 0.5898 C 0 0 0 0 0 0 -1.2747 -2.1648 0.4678 C 0 0 0 0 0 0 -0.4050 -2.8414 -0.4208 C 0 0 0 0 0 0 0.5119 -2.0845 -1.1723 C 0 0 0 0 0 0 0.5663 -0.6849 -1.0470 C 0 0 0 0 0 0 -0.3928 -4.2053 -0.6105 O 0 0 0 0 0 0 -1.3463 -4.9945 0.0984 C 0 0 0 0 0 0 -1.1948 -6.4563 -0.3277 C 0 0 0 0 0 0 -1.8052 -7.3542 0.2415 O 0 0 0 0 0 0 -0.3768 -6.7104 -1.3424 N 0 0 0 0 0 0 -0.8185 1.7511 2.0557 H 0 0 0 0 0 0 -0.9987 3.2285 1.1169 H 0 0 0 0 0 0 -2.1573 1.9332 0.9150 H 0 0 0 0 0 0 1.7392 1.7516 0.8610 H 0 0 0 0 0 0 -0.2785 3.8036 -3.4916 H 0 0 0 0 0 0 1.3631 4.2795 -3.0945 H 0 0 0 0 0 0 -1.9134 -0.2902 1.2718 H 0 0 0 0 0 0 -1.9978 -2.6975 1.0651 H 0 0 0 0 0 0 1.1775 -2.5728 -1.8689 H 0 0 0 0 0 0 1.2702 -0.1423 -1.6661 H 0 0 0 0 0 0 -1.1860 -4.9195 1.1749 H 0 0 0 0 0 0 -2.3639 -4.6723 -0.1274 H 0 0 0 0 0 0 0.0965 -5.9195 -1.7589 H 0 0 0 0 0 0 -0.2489 -7.6545 -1.6619 H 0 0 0 0 0 0 1.3972 2.9015 -5.3423 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03415918 > 2_R_8_3_12_1 > -69.1759 > 0.000117947 > 1 > 2_R_8_3_12_1 > 2_R_8_3_12_1 > ZINC03415918-931 $$$$ ZINC03415921 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.3844 4.1560 -1.3601 C 0 0 0 0 0 0 0.8084 3.5627 -0.0545 C 0 0 2 0 0 0 0.9638 2.0400 -0.0419 C 0 0 0 0 0 0 2.0441 1.4618 -0.1935 O 0 0 0 0 0 0 -0.2491 1.4959 0.0718 N 0 0 0 0 0 0 -1.2122 2.4222 -0.0016 C 0 0 0 0 0 0 -2.4287 2.2461 -0.0435 O 0 0 0 0 0 0 -0.6388 3.6252 -0.0908 N 0 0 0 0 0 0 -0.5063 0.0610 0.1867 C 0 0 0 0 0 0 -0.6488 -0.3195 1.6597 C 0 0 0 0 0 0 -0.5040 0.5819 2.5185 O 0 0 0 0 0 0 1.3733 4.1819 1.2406 C 0 0 0 0 0 0 2.4521 5.0986 1.2214 C 0 0 0 0 0 0 2.9530 5.6543 2.4155 C 0 0 0 0 0 0 2.3892 5.3014 3.6651 C 0 0 0 0 0 0 1.3172 4.3910 3.6870 C 0 0 0 0 0 0 0.8135 3.8403 2.4952 C 0 0 0 0 0 0 2.8216 5.7867 4.8791 O 0 0 0 0 0 0 3.9406 6.6711 4.8933 C 0 0 0 0 0 0 4.2840 7.0129 6.3447 C 0 0 0 0 0 0 5.1198 7.8666 6.6195 O 0 0 0 0 0 0 3.6407 6.3430 7.2938 N 0 0 0 0 0 0 0.9413 3.6843 -2.2382 H 0 0 0 0 0 0 1.1951 5.2268 -1.4305 H 0 0 0 0 0 0 2.4607 3.9919 -1.4273 H 0 0 0 0 0 0 -1.1672 4.4785 -0.0782 H 0 0 0 0 0 0 -1.4213 -0.2169 -0.3363 H 0 0 0 0 0 0 0.3038 -0.5249 -0.2474 H 0 0 0 0 0 0 2.9207 5.3895 0.2948 H 0 0 0 0 0 0 3.7777 6.3456 2.3432 H 0 0 0 0 0 0 0.8771 4.0926 4.6272 H 0 0 0 0 0 0 0.0050 3.1229 2.5642 H 0 0 0 0 0 0 4.8123 6.2040 4.4326 H 0 0 0 0 0 0 3.7118 7.5923 4.3556 H 0 0 0 0 0 0 2.9613 5.6577 6.9911 H 0 0 0 0 0 0 3.8363 6.5286 8.2618 H 0 0 0 0 0 0 -0.9036 -1.5167 1.8986 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03415921 > 2_S_8_3_12_1 > -69.1759 > 0.000159005 > 1 > 2_S_8_3_12_1 > 2_S_8_3_12_1 > ZINC03415921-932 $$$$ ZINC03418486 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.0681 0.0577 2.7749 C 0 0 0 0 0 0 -0.6931 1.2704 2.3234 C 0 0 0 0 0 0 -0.8515 1.7967 1.0070 C 0 0 0 0 0 0 -1.6310 2.9030 1.2039 C 0 0 0 0 0 0 -1.9325 3.0453 2.5179 O 0 0 0 0 0 0 -1.3294 2.0013 3.2233 N 0 0 0 0 0 0 -2.1858 3.9328 0.2814 C 0 0 0 0 0 0 -0.2832 1.2832 -0.2884 C 0 0 0 0 0 0 0.1269 -0.0700 -0.1724 O 0 0 0 0 0 0 0.7391 -0.6840 -1.2440 C 0 0 0 0 0 0 0.8877 -0.0841 -2.5180 C 0 0 0 0 0 0 1.5235 -0.7769 -3.5649 C 0 0 0 0 0 0 2.0235 -2.0829 -3.3598 C 0 0 0 0 0 0 1.8694 -2.6797 -2.0893 C 0 0 0 0 0 0 1.2316 -1.9902 -1.0284 C 0 0 0 0 0 0 1.0590 -2.5198 0.2341 O 0 0 0 0 0 0 1.5061 -3.8444 0.4803 C 0 0 0 0 0 0 2.7020 -2.8497 -4.4438 C 0 0 0 0 0 0 3.0644 -4.0202 -4.3246 O 0 0 0 0 0 0 2.8883 -2.1264 -5.5596 O 0 0 0 0 0 0 3.4985 -2.7374 -6.6932 C 0 0 0 0 0 0 3.6844 -1.6957 -7.7985 C 0 0 0 0 0 0 3.9006 -2.0351 -8.9544 O 0 0 0 0 0 0 3.6142 -0.4096 -7.4688 N 0 0 0 0 0 0 1.0910 0.0780 2.4000 H 0 0 0 0 0 0 0.1133 -0.0089 3.8620 H 0 0 0 0 0 0 -0.4006 -0.8537 2.4042 H 0 0 0 0 0 0 -2.9991 3.5172 -0.3128 H 0 0 0 0 0 0 -2.5762 4.7844 0.8391 H 0 0 0 0 0 0 -1.4166 4.2990 -0.3978 H 0 0 0 0 0 0 0.5698 1.8942 -0.5871 H 0 0 0 0 0 0 -1.0287 1.3611 -1.0809 H 0 0 0 0 0 0 0.5166 0.9083 -2.7205 H 0 0 0 0 0 0 1.6120 -0.2933 -4.5264 H 0 0 0 0 0 0 2.2538 -3.6784 -1.9456 H 0 0 0 0 0 0 1.0014 -4.5631 -0.1669 H 0 0 0 0 0 0 2.5853 -3.9321 0.3484 H 0 0 0 0 0 0 1.2780 -4.1140 1.5114 H 0 0 0 0 0 0 4.4755 -3.1512 -6.4366 H 0 0 0 0 0 0 2.8769 -3.5527 -7.0682 H 0 0 0 0 0 0 3.4288 -0.1632 -6.5098 H 0 0 0 0 0 0 3.7398 0.2805 -8.1914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03418486 > -36.9669 > 8.60643e-05 > 1 > ZINC03418486-933 $$$$ ZINC03420248 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.1933 -4.4332 2.1417 C 0 0 0 0 0 0 2.5556 -4.2459 0.6484 C 0 0 1 0 0 0 1.7340 -4.6456 0.0510 H 0 0 0 0 0 0 2.7000 -2.7479 0.3466 C 0 0 0 0 0 0 3.8306 -2.3380 0.0874 O 0 0 0 0 0 0 1.5907 -1.9874 0.3861 N 0 0 0 0 0 0 1.4626 -0.5941 0.1298 C 0 0 0 0 0 0 2.3861 0.1503 -0.6420 C 0 0 0 0 0 0 2.1770 1.5237 -0.8705 C 0 0 0 0 0 0 1.0446 2.1825 -0.3432 C 0 0 0 0 0 0 0.1165 1.4338 0.4172 C 0 0 0 0 0 0 0.3231 0.0588 0.6461 C 0 0 0 0 0 0 0.8634 3.6400 -0.6111 C 0 0 0 0 0 0 1.6437 4.3006 -1.2932 O 0 0 0 0 0 0 -0.3514 4.3325 -0.0037 C 0 0 0 0 0 0 3.8804 -5.2282 -1.2270 C 0 0 0 0 0 0 5.3291 -5.5369 -1.6527 C 0 0 0 0 0 0 6.0402 -6.3558 -0.6736 N 0 0 0 0 0 0 5.6308 -6.6356 0.5685 C 0 0 0 0 0 0 6.2950 -7.3368 1.3125 O 0 0 0 0 0 0 4.3055 -6.0491 1.0619 C 0 0 0 0 0 0 2.0199 -5.4795 2.3961 H 0 0 0 0 0 0 2.9713 -4.0465 2.8029 H 0 0 0 0 0 0 1.2733 -3.9054 2.3976 H 0 0 0 0 0 0 0.7396 -2.4309 0.6981 H 0 0 0 0 0 0 3.2630 -0.3010 -1.0805 H 0 0 0 0 0 0 2.8964 2.0767 -1.4601 H 0 0 0 0 0 0 -0.7647 1.8996 0.8341 H 0 0 0 0 0 0 -0.4071 -0.4808 1.2319 H 0 0 0 0 0 0 -0.3366 4.2456 1.0822 H 0 0 0 0 0 0 -0.3447 5.3916 -0.2618 H 0 0 0 0 0 0 -1.2718 3.8933 -0.3867 H 0 0 0 0 0 0 3.2373 -6.0860 -1.4344 H 0 0 0 0 0 0 3.5012 -4.4010 -1.8301 H 0 0 0 0 0 0 5.8869 -4.6061 -1.7742 H 0 0 0 0 0 0 5.3442 -6.0335 -2.6246 H 0 0 0 0 0 0 6.9246 -6.7696 -0.9479 H 0 0 0 0 0 0 4.4672 -5.7310 2.0926 H 0 0 0 0 0 0 3.5649 -6.8500 1.0770 H 0 0 0 0 0 0 3.8274 -4.9140 0.2265 N 0 3 2 0 0 0 4.5084 -4.1670 0.3451 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 40 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 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 16 40 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03420248 > 2_S_40_4_1_3 > 40_R_2_21_16_41 > 8.48189 > 0.00011996 > 1 > 2_S_40_4_1_3 > 40_R_2_21_16_41 > 2_S_40_4_1_3 > 40_R_2_21_16_41 > ZINC03420248-934 $$$$ ZINC03420361 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 5.9894 -1.5653 2.0428 C 0 0 0 0 0 0 5.6259 -2.0509 0.6286 C 0 0 1 0 0 0 6.3612 -1.6284 -0.0597 H 0 0 0 0 0 0 5.6674 -3.5890 0.4930 C 0 0 0 0 0 0 5.7316 -4.2842 1.5074 O 0 0 0 0 0 0 5.6349 -4.0498 -0.7720 N 0 0 0 0 0 0 5.6931 -5.3146 -1.2037 C 0 0 0 0 0 0 5.8263 -6.3234 -0.5260 O 0 0 0 0 0 0 5.5941 -5.4110 -2.5230 N 0 0 0 0 0 0 4.3230 -1.5466 0.3258 O 0 0 0 0 0 0 3.9048 -1.3785 -0.9454 C 0 0 0 0 0 0 4.5418 -1.6987 -1.9522 O 0 0 0 0 0 0 2.5123 -0.7611 -1.0354 C 0 0 0 0 0 0 2.5400 0.5243 -0.4340 O 0 0 0 0 0 0 1.3639 1.2396 -0.3707 C 0 0 0 0 0 0 0.1349 0.7758 -0.8999 C 0 0 0 0 0 0 -1.0298 1.5591 -0.7994 C 0 0 0 0 0 0 -0.9895 2.8225 -0.1683 C 0 0 0 0 0 0 0.2375 3.2832 0.3573 C 0 0 0 0 0 0 1.4158 2.5020 0.2618 C 0 0 0 0 0 0 2.6402 2.9013 0.7569 O 0 0 0 0 0 0 2.7278 4.1556 1.4161 C 0 0 0 0 0 0 -2.2009 3.6826 -0.0420 C 0 0 0 0 0 0 -2.1934 4.7895 0.4938 O 0 0 0 0 0 0 -3.5132 3.1533 -0.6097 C 0 0 0 0 0 0 6.9752 -1.9238 2.3414 H 0 0 0 0 0 0 6.0017 -0.4766 2.0919 H 0 0 0 0 0 0 5.2703 -1.9234 2.7808 H 0 0 0 0 0 0 5.5217 -3.3212 -1.4606 H 0 0 0 0 0 0 5.4775 -4.6196 -3.1324 H 0 0 0 0 0 0 5.6375 -6.3482 -2.8941 H 0 0 0 0 0 0 1.8034 -1.4097 -0.5198 H 0 0 0 0 0 0 2.2165 -0.6851 -2.0822 H 0 0 0 0 0 0 0.0575 -0.1817 -1.3909 H 0 0 0 0 0 0 -1.9471 1.1695 -1.2154 H 0 0 0 0 0 0 0.2544 4.2509 0.8362 H 0 0 0 0 0 0 2.4706 4.9772 0.7463 H 0 0 0 0 0 0 2.0845 4.1898 2.2964 H 0 0 0 0 0 0 3.7526 4.3136 1.7517 H 0 0 0 0 0 0 -3.7894 2.2195 -0.1210 H 0 0 0 0 0 0 -4.3112 3.8767 -0.4430 H 0 0 0 0 0 0 -3.4225 2.9838 -1.6820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 20 2 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 17 35 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03420361 > 2_S_10_4_1_3 > -42.8216 > 6.1817e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03420361-935 $$$$ ZINC03421229 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.4384 -6.4589 -1.2394 C 0 0 0 0 0 0 -4.9509 -5.3189 -1.9096 O 0 0 0 0 0 0 -4.0720 -4.8529 -2.9226 C 0 0 0 0 0 0 -4.4111 -3.3885 -3.2172 C 0 0 0 0 0 0 -4.0050 -2.5789 -2.0839 N 0 0 0 0 0 0 -4.4238 -1.3444 -1.7901 C 0 0 0 0 0 0 -5.2290 -0.7360 -2.4952 O 0 0 0 0 0 0 -3.8561 -0.6867 -0.5196 C 0 0 0 0 0 0 -2.3956 -0.8241 -0.3608 N 0 0 0 0 0 0 -1.5849 0.2624 -0.3899 C 0 0 0 0 0 0 -1.9890 1.4189 -0.5330 O 0 0 0 0 0 0 -0.1149 -0.0218 -0.2279 C 0 0 0 0 0 0 0.8127 1.0456 -0.2384 C 0 0 0 0 0 0 2.1894 0.7966 -0.0989 C 0 0 0 0 0 0 2.6442 -0.5243 0.0496 C 0 0 0 0 0 0 1.7262 -1.5918 0.0610 C 0 0 0 0 0 0 0.3329 -1.3637 -0.0732 C 0 0 0 0 0 0 -0.6999 -2.4461 -0.0694 C 0 0 0 0 0 0 -1.9521 -2.1181 -0.1524 N 0 0 0 0 0 0 -0.4186 -4.0038 -0.0000 C 0 0 0 0 0 0 0.7236 -4.3900 0.3294 O 0 0 0 0 0 0 -4.2442 -7.2749 -1.9364 H 0 0 0 0 0 0 -3.5137 -6.2248 -0.7104 H 0 0 0 0 0 0 -5.1613 -6.8073 -0.5023 H 0 0 0 0 0 0 -4.1960 -5.4663 -3.8155 H 0 0 0 0 0 0 -3.0256 -4.9332 -2.6175 H 0 0 0 0 0 0 -5.4775 -3.2733 -3.4170 H 0 0 0 0 0 0 -3.8720 -3.0457 -4.1004 H 0 0 0 0 0 0 -3.3390 -3.0034 -1.4395 H 0 0 0 0 0 0 -4.3381 -1.1553 0.3386 H 0 0 0 0 0 0 -4.1829 0.3539 -0.5007 H 0 0 0 0 0 0 0.4637 2.0616 -0.3570 H 0 0 0 0 0 0 2.8933 1.6157 -0.1083 H 0 0 0 0 0 0 3.6993 -0.7290 0.1553 H 0 0 0 0 0 0 2.1238 -2.5875 0.1752 H 0 0 0 0 0 0 -1.3790 -4.7519 -0.3033 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03421229 > 32.2506 > 6.49964e-05 > 1 > ZINC03421229-936 $$$$ ZINC03421754 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.6170 -1.4746 1.0012 C 0 0 0 0 0 0 -5.7602 -2.1748 -0.0004 C 0 0 0 0 0 0 -4.5185 -1.9454 -0.5294 C 0 0 0 0 0 0 -4.2534 -2.9914 -1.4581 C 0 0 0 0 0 0 -5.3606 -3.7919 -1.4267 C 0 0 0 0 0 0 -6.2832 -3.3106 -0.5455 O 0 0 0 0 0 0 -3.6197 -0.8348 -0.2081 C 0 0 0 0 0 0 -4.0536 0.3517 0.2423 N 0 0 0 0 0 0 -2.9313 1.1467 0.4420 N 0 0 0 0 0 0 -1.8852 0.3899 0.1074 C 0 0 0 0 0 0 -2.2751 -0.8274 -0.2957 N 0 0 0 0 0 0 -1.4227 -1.8914 -0.6814 N 0 0 0 0 0 0 -0.1962 0.8887 0.1678 S 0 0 0 0 0 0 -0.3394 2.1828 1.4361 C 0 0 0 0 0 0 1.0127 2.7604 1.8302 C 0 0 0 0 0 0 1.4187 2.5797 2.9757 O 0 0 0 0 0 0 1.6519 3.4274 0.8519 N 0 0 0 0 0 0 2.8496 4.0306 0.9012 C 0 0 0 0 0 0 3.5959 4.0843 1.8750 O 0 0 0 0 0 0 3.1652 4.5964 -0.2755 N 0 0 0 0 0 0 4.4051 5.3204 -0.5473 C 0 0 0 0 0 0 4.8068 5.1192 -2.0149 C 0 0 0 0 0 0 4.2400 6.8091 -0.2062 C 0 0 0 0 0 0 -6.9710 -0.5229 0.6046 H 0 0 0 0 0 0 -7.4869 -2.0757 1.2662 H 0 0 0 0 0 0 -6.0568 -1.2696 1.9136 H 0 0 0 0 0 0 -3.3786 -3.1374 -2.0742 H 0 0 0 0 0 0 -5.6483 -4.6972 -1.9424 H 0 0 0 0 0 0 -0.4738 -1.5894 -0.5065 H 0 0 0 0 0 0 -1.6128 -2.6626 -0.0565 H 0 0 0 0 0 0 -0.9857 2.9856 1.0801 H 0 0 0 0 0 0 -0.8175 1.7611 2.3217 H 0 0 0 0 0 0 1.1594 3.4614 -0.0204 H 0 0 0 0 0 0 2.5179 4.5278 -1.0419 H 0 0 0 0 0 0 5.2056 4.9117 0.0744 H 0 0 0 0 0 0 4.0564 5.5176 -2.6985 H 0 0 0 0 0 0 5.7495 5.6232 -2.2318 H 0 0 0 0 0 0 4.9457 4.0621 -2.2450 H 0 0 0 0 0 0 3.9917 6.9451 0.8475 H 0 0 0 0 0 0 5.1637 7.3579 -0.3925 H 0 0 0 0 0 0 3.4516 7.2751 -0.7980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 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 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 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03421754 > -9.45782 > 8.64796e-05 > 1 > ZINC03421754-937 $$$$ ZINC03424054 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -5.0021 -5.1277 -0.6794 C 0 0 0 0 0 0 -6.3174 -5.8916 -0.8738 C 0 0 0 0 0 0 -7.4477 -5.0944 -0.4209 N 0 0 0 0 0 0 -8.7349 -5.4321 -0.5867 C 0 0 0 0 0 0 -9.0762 -6.4810 -1.1271 O 0 0 0 0 0 0 -9.7984 -4.4640 -0.0398 C 0 0 0 0 0 0 -9.2480 -3.1614 0.1611 O 0 0 0 0 0 0 -9.1230 -2.3057 -0.8716 C 0 0 0 0 0 0 -9.5936 -2.4593 -1.9958 O 0 0 0 0 0 0 -8.2565 -1.0997 -0.5258 C 0 0 0 0 0 0 -6.5766 -1.6484 -0.0902 S 0 0 0 0 0 0 -5.7362 -0.0423 0.1186 C 0 0 0 0 0 0 -4.2382 -0.1444 0.4251 C 0 0 0 0 0 0 -3.6176 0.8778 0.7090 O 0 0 0 0 0 0 -3.7000 -1.3712 0.3542 N 0 0 0 0 0 0 -2.3738 -1.7877 0.5771 C 0 0 0 0 0 0 -1.2673 -0.9615 0.9170 C 0 0 0 0 0 0 -0.2366 -1.8524 1.0139 C 0 0 0 0 0 0 -0.6778 -3.1127 0.7550 O 0 0 0 0 0 0 -2.0483 -3.0613 0.4757 N 0 0 0 0 0 0 1.2098 -1.7054 1.3349 C 0 0 0 0 0 0 -4.8355 -4.8745 0.3682 H 0 0 0 0 0 0 -4.1540 -5.7297 -1.0075 H 0 0 0 0 0 0 -4.9893 -4.2042 -1.2590 H 0 0 0 0 0 0 -6.2946 -6.8316 -0.3198 H 0 0 0 0 0 0 -6.4483 -6.1477 -1.9271 H 0 0 0 0 0 0 -7.2632 -4.2086 0.0284 H 0 0 0 0 0 0 -10.1467 -4.8452 0.9199 H 0 0 0 0 0 0 -10.6659 -4.4439 -0.7026 H 0 0 0 0 0 0 -8.7029 -0.5545 0.3057 H 0 0 0 0 0 0 -8.2173 -0.4295 -1.3849 H 0 0 0 0 0 0 -6.2190 0.5121 0.9241 H 0 0 0 0 0 0 -5.8577 0.5460 -0.7915 H 0 0 0 0 0 0 -4.3462 -2.1082 0.1156 H 0 0 0 0 0 0 -1.2362 0.1078 1.0650 H 0 0 0 0 0 0 1.8245 -2.0575 0.5067 H 0 0 0 0 0 0 1.4634 -0.6633 1.5277 H 0 0 0 0 0 0 1.4679 -2.2875 2.2194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03424054 > -37.9892 > 5.44821e-05 > 1 > ZINC03424054-938 $$$$ ZINC03425609 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -0.0139 0.9722 2.5183 C 0 0 0 0 0 0 0.6442 0.4774 3.8146 C 0 0 0 0 0 0 1.5840 -0.7241 3.6054 C 0 0 1 0 0 0 2.3775 -0.4122 2.9215 H 0 0 0 0 0 0 2.2363 -1.1656 4.9242 C 0 0 0 0 0 0 0.8481 -1.8385 3.0132 N 0 0 0 0 0 0 1.3629 -2.7292 2.1515 C 0 0 0 0 0 0 2.5349 -2.6881 1.7858 O 0 0 0 0 0 0 0.4472 -3.6358 1.7802 N 0 0 0 0 0 0 0.6093 -4.7188 0.9977 C 0 0 0 0 0 0 1.6380 -5.0325 0.4043 O 0 0 0 0 0 0 -0.6172 -5.6239 0.8574 C 0 0 0 0 0 0 -1.5071 -5.9085 2.4206 S 0 0 0 0 0 0 -0.1180 -6.2581 3.4707 C 0 0 0 0 0 0 0.6147 -7.3138 3.1430 N 0 0 0 0 0 0 1.7181 -7.4956 3.8682 C 0 0 0 0 0 0 2.0816 -6.6331 4.9084 C 0 0 0 0 0 0 1.2170 -5.5585 5.1410 C 0 0 0 0 0 0 0.1110 -5.3592 4.4217 N 0 0 0 0 0 0 1.4582 -4.6638 6.0993 N 0 0 0 0 0 0 2.4601 -8.5545 3.5462 N 0 0 0 0 0 0 -0.6655 0.2166 2.0796 H 0 0 0 0 0 0 0.7381 1.2357 1.7737 H 0 0 0 0 0 0 -0.6194 1.8593 2.7049 H 0 0 0 0 0 0 1.2112 1.3002 4.2532 H 0 0 0 0 0 0 -0.1306 0.2271 4.5407 H 0 0 0 0 0 0 1.4923 -1.4806 5.6560 H 0 0 0 0 0 0 2.9213 -1.9992 4.7626 H 0 0 0 0 0 0 2.8143 -0.3530 5.3656 H 0 0 0 0 0 0 -0.1158 -1.9251 3.2872 H 0 0 0 0 0 0 -0.4656 -3.5454 2.1873 H 0 0 0 0 0 0 -1.2982 -5.2033 0.1190 H 0 0 0 0 0 0 -0.2899 -6.5922 0.4766 H 0 0 0 0 0 0 2.9735 -6.7896 5.4950 H 0 0 0 0 0 0 0.8688 -3.8502 6.1753 H 0 0 0 0 0 0 2.3323 -4.6479 6.6002 H 0 0 0 0 0 0 3.4211 -8.6029 3.8435 H 0 0 0 0 0 0 2.2456 -9.0090 2.6715 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 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03425609 > 3_R_6_2_5_4 > -196.872 > 9.96396e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03425609-939 $$$$ ZINC03425730 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.0162 0.7192 -0.5296 C 0 0 0 0 0 0 -0.4612 1.2121 0.8588 C 0 0 1 0 0 0 0.2623 0.8868 1.6095 H 0 0 0 0 0 0 -0.4849 2.7474 0.9279 C 0 0 0 0 0 0 0.4236 3.4197 0.4558 O 0 0 0 0 0 0 -1.5217 3.3329 1.5178 N 0 0 0 0 0 0 -1.7723 0.7198 1.1455 O 0 0 0 0 0 0 -1.9498 -0.4645 1.7620 C 0 0 0 0 0 0 -1.0294 -1.1924 2.1320 O 0 0 0 0 0 0 -3.3876 -0.7991 1.9587 C 0 0 0 0 0 0 -4.4266 -0.0325 1.3732 C 0 0 0 0 0 0 -5.7779 -0.3810 1.5769 C 0 0 0 0 0 0 -6.1058 -1.5007 2.3658 C 0 0 0 0 0 0 -5.0774 -2.2668 2.9463 C 0 0 0 0 0 0 -3.7275 -1.9210 2.7491 C 0 0 0 0 0 0 -5.4858 -3.6980 3.9444 S 0 0 0 0 0 0 -4.4562 -3.8471 4.9831 O 0 0 0 0 0 0 -6.9122 -3.6341 4.2965 O 0 0 0 0 0 0 -5.2839 -5.0010 2.8235 N 0 0 0 0 0 0 -6.3468 -5.2872 1.8457 C 0 0 0 0 0 0 -7.0011 -6.6465 2.1376 C 0 0 0 0 0 0 -6.2200 -7.8442 1.5779 C 0 0 0 0 0 0 -4.7922 -7.9764 2.1282 C 0 0 0 0 0 0 -3.8757 -6.8135 1.7134 C 0 0 0 0 0 0 -3.9422 -5.5948 2.6546 C 0 0 0 0 0 0 0.0235 -0.3692 -0.5674 H 0 0 0 0 0 0 0.9797 1.0898 -0.7764 H 0 0 0 0 0 0 -0.6987 1.0599 -1.3085 H 0 0 0 0 0 0 -2.2625 2.7569 1.8843 H 0 0 0 0 0 0 -1.5414 4.3382 1.5699 H 0 0 0 0 0 0 -4.2012 0.8254 0.7554 H 0 0 0 0 0 0 -6.5638 0.2090 1.1268 H 0 0 0 0 0 0 -7.1373 -1.7775 2.5306 H 0 0 0 0 0 0 -2.9606 -2.5246 3.2150 H 0 0 0 0 0 0 -7.1114 -4.5132 1.9227 H 0 0 0 0 0 0 -5.9670 -5.2213 0.8262 H 0 0 0 0 0 0 -7.9969 -6.6548 1.6930 H 0 0 0 0 0 0 -7.1573 -6.7614 3.2116 H 0 0 0 0 0 0 -6.1888 -7.7842 0.4894 H 0 0 0 0 0 0 -6.7712 -8.7564 1.8096 H 0 0 0 0 0 0 -4.3686 -8.9054 1.7450 H 0 0 0 0 0 0 -4.8082 -8.0796 3.2143 H 0 0 0 0 0 0 -4.0592 -6.5246 0.6783 H 0 0 0 0 0 0 -2.8461 -7.1736 1.7275 H 0 0 0 0 0 0 -3.2627 -4.8233 2.2922 H 0 0 0 0 0 0 -3.5708 -5.8825 3.6396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 29 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 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03425730 > 2_S_7_4_1_3 > -34.3953 > 9.18744e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03425730-940 $$$$ ZINC03425797 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.1671 5.8869 1.3551 C 0 0 0 0 0 0 1.1212 4.3552 1.3869 C 0 0 0 0 0 0 1.0771 3.7396 -0.0226 C 0 0 0 0 0 0 1.0571 2.2706 0.0302 N 0 0 0 0 0 0 2.3843 1.6379 0.0109 C 0 0 0 0 0 0 2.8396 1.1192 -1.3417 C 0 0 0 0 0 0 2.9484 -0.3646 -1.6263 C 0 0 0 0 0 0 4.1965 0.4637 -1.4723 C 0 0 0 0 0 0 -0.1142 1.5885 0.0977 C 0 0 0 0 0 0 -1.2003 2.1655 0.1633 O 0 0 0 0 0 0 -0.0846 0.0562 0.0711 C 0 0 0 0 0 0 -1.7033 -0.7502 0.2490 S 0 0 0 0 0 0 -1.2050 -2.4773 0.0511 C 0 0 0 0 0 0 -2.3136 -3.3187 0.1486 N 0 0 0 0 0 0 -3.2226 -2.9170 0.3078 H 0 0 0 0 0 0 -2.2514 -4.6610 0.0413 C 0 0 0 0 0 0 -3.2651 -5.3481 0.1371 O 0 0 0 0 0 0 -0.9079 -5.1925 -0.1914 C 0 0 0 0 0 0 0.1391 -4.3408 -0.2794 C 0 0 0 0 0 0 -0.0172 -2.9615 -0.1547 N 0 0 0 0 0 0 1.4491 -4.7077 -0.4962 N 0 0 0 0 0 0 2.0516 6.2465 0.8286 H 0 0 0 0 0 0 0.2887 6.2964 0.8549 H 0 0 0 0 0 0 1.1925 6.2963 2.3654 H 0 0 0 0 0 0 0.2437 4.0373 1.9525 H 0 0 0 0 0 0 1.9898 3.9818 1.9305 H 0 0 0 0 0 0 1.9365 4.0761 -0.6043 H 0 0 0 0 0 0 0.2062 4.1152 -0.5643 H 0 0 0 0 0 0 3.1266 2.3654 0.3435 H 0 0 0 0 0 0 2.4484 0.8414 0.7526 H 0 0 0 0 0 0 2.5612 1.7609 -2.1766 H 0 0 0 0 0 0 2.7114 -1.0631 -0.8255 H 0 0 0 0 0 0 2.6882 -0.7034 -2.6275 H 0 0 0 0 0 0 4.7732 0.6756 -2.3709 H 0 0 0 0 0 0 4.7836 0.3218 -0.5667 H 0 0 0 0 0 0 0.3375 -0.2610 -0.8808 H 0 0 0 0 0 0 0.5578 -0.3179 0.8670 H 0 0 0 0 0 0 -0.7752 -6.2597 -0.2897 H 0 0 0 0 0 0 1.7327 -5.6698 -0.6168 H 0 0 0 0 0 0 2.1834 -4.0180 -0.5600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03425797 > -11.6061 > 6.84049e-05 > 1 > ZINC03425797-941 $$$$ ZINC03425797 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.1825 5.8539 1.4420 C 0 0 0 0 0 0 1.0788 4.3248 1.4251 C 0 0 0 0 0 0 1.1318 3.7481 -0.0003 C 0 0 0 0 0 0 1.0528 2.2796 0.0102 N 0 0 0 0 0 0 2.3506 1.5956 0.1211 C 0 0 0 0 0 0 2.8624 0.9474 -1.1541 C 0 0 0 0 0 0 2.9402 -0.5587 -1.3043 C 0 0 0 0 0 0 4.2027 0.2468 -1.1497 C 0 0 0 0 0 0 -0.1450 1.6447 -0.0667 C 0 0 0 0 0 0 -1.2066 2.2651 -0.1164 O 0 0 0 0 0 0 -0.1744 0.1114 -0.1382 C 0 0 0 0 0 0 -1.8045 -0.6414 0.1621 S 0 0 0 0 0 0 -1.4626 -2.4335 0.1558 C 0 0 0 0 0 0 -2.2558 -3.3222 0.6709 N 0 0 0 0 0 0 0.2711 -2.0540 -0.9577 H 0 0 0 0 0 0 -1.9074 -4.6781 0.6323 C 0 0 0 0 0 0 -2.6338 -5.5467 1.1108 O 0 0 0 0 0 0 -0.6309 -5.0271 -0.0041 C 0 0 0 0 0 0 0.1580 -4.0713 -0.5388 C 0 0 0 0 0 0 -0.2594 -2.7531 -0.4699 N 0 0 0 0 0 0 1.3490 -4.4389 -1.1358 N 0 0 0 0 0 0 2.1209 6.1932 1.0024 H 0 0 0 0 0 0 0.3650 6.3097 0.8823 H 0 0 0 0 0 0 1.1366 6.2354 2.4624 H 0 0 0 0 0 0 0.1453 4.0264 1.9054 H 0 0 0 0 0 0 1.8838 3.9042 2.0289 H 0 0 0 0 0 0 2.0481 4.0666 -0.4994 H 0 0 0 0 0 0 0.3250 4.1738 -0.6010 H 0 0 0 0 0 0 3.1072 2.3142 0.4401 H 0 0 0 0 0 0 2.3305 0.8648 0.9302 H 0 0 0 0 0 0 2.6555 1.5244 -2.0546 H 0 0 0 0 0 0 2.6498 -1.1819 -0.4604 H 0 0 0 0 0 0 2.7320 -0.9772 -2.2873 H 0 0 0 0 0 0 4.8350 0.3668 -2.0277 H 0 0 0 0 0 0 4.7342 0.1709 -0.2026 H 0 0 0 0 0 0 0.1669 -0.1751 -1.1312 H 0 0 0 0 0 0 0.5046 -0.3076 0.6022 H 0 0 0 0 0 0 -0.3458 -6.0685 -0.0355 H 0 0 0 0 0 0 1.6252 -5.4113 -1.1858 H 0 0 0 0 0 0 1.9881 -3.7970 -1.5804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03425797 > 25.7691 > 5.59102e-05 > 1 > ZINC03425797-942 $$$$ ZINC03425797 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.2177 5.8475 1.3542 C 0 0 0 0 0 0 1.1517 4.3167 1.3908 C 0 0 0 0 0 0 1.0834 3.6977 -0.0163 C 0 0 0 0 0 0 1.0445 2.2291 0.0415 N 0 0 0 0 0 0 2.3638 1.5797 0.0166 C 0 0 0 0 0 0 2.7916 1.0205 -1.3290 C 0 0 0 0 0 0 2.8609 -0.4712 -1.5811 C 0 0 0 0 0 0 4.1307 0.3295 -1.4602 C 0 0 0 0 0 0 -0.1360 1.5632 0.1199 C 0 0 0 0 0 0 -1.2119 2.1582 0.1912 O 0 0 0 0 0 0 -0.1276 0.0319 0.0917 C 0 0 0 0 0 0 -1.7421 -0.7603 0.3665 S 0 0 0 0 0 0 -1.3309 -2.4724 0.1210 C 0 0 0 0 0 0 -2.3518 -3.3138 0.1799 N 0 0 0 0 0 0 -2.8380 -6.3893 -0.0851 H 0 0 0 0 0 0 -2.0763 -4.6084 -0.0002 C 0 0 0 0 0 0 -3.1055 -5.4977 0.0538 O 0 0 0 0 0 0 -0.7694 -5.0567 -0.2394 C 0 0 0 0 0 0 0.2172 -4.0679 -0.2755 C 0 0 0 0 0 0 -0.0520 -2.7759 -0.0957 N 0 0 0 0 0 0 1.4965 -4.3720 -0.4958 N 0 0 0 0 0 0 2.1009 6.1939 0.8170 H 0 0 0 0 0 0 0.3392 6.2669 0.8625 H 0 0 0 0 0 0 1.2594 6.2590 2.3631 H 0 0 0 0 0 0 0.2760 4.0117 1.9664 H 0 0 0 0 0 0 2.0208 3.9325 1.9259 H 0 0 0 0 0 0 1.9399 4.0212 -0.6094 H 0 0 0 0 0 0 0.2111 4.0832 -0.5488 H 0 0 0 0 0 0 3.1208 2.3050 0.3188 H 0 0 0 0 0 0 2.4289 0.8024 0.7782 H 0 0 0 0 0 0 2.5169 1.6494 -2.1748 H 0 0 0 0 0 0 2.6115 -1.1424 -0.7611 H 0 0 0 0 0 0 2.5778 -0.8246 -2.5708 H 0 0 0 0 0 0 4.7013 0.5080 -2.3698 H 0 0 0 0 0 0 4.7248 0.1946 -0.5581 H 0 0 0 0 0 0 0.2332 -0.2808 -0.8865 H 0 0 0 0 0 0 0.5549 -0.3510 0.8484 H 0 0 0 0 0 0 -0.5344 -6.0988 -0.3870 H 0 0 0 0 0 0 1.8169 -5.3163 -0.6373 H 0 0 0 0 0 0 2.1884 -3.6391 -0.5101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03425797 > -131.349 > 8.43208e-05 > 1 > ZINC03425797-943 $$$$ ZINC03426732 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.4852 3.7244 -3.9398 C 0 0 0 0 0 0 3.2802 4.0075 -2.8696 C 0 0 0 0 0 0 2.4818 3.8216 -1.5694 C 0 0 0 0 0 0 2.4536 2.3442 -1.1417 C 0 0 0 0 0 0 3.8962 1.8087 -1.0219 C 0 0 0 0 0 0 4.6650 2.0309 -2.3386 C 0 0 0 0 0 0 1.6468 2.2086 0.0858 N 0 0 2 0 0 0 2.3092 2.1087 1.3990 C 0 0 0 0 0 0 -0.0488 1.8541 -0.0529 S 0 0 0 0 0 0 -0.4715 2.3691 -1.3642 O 0 0 0 0 0 0 -0.6877 2.3147 1.1860 O 0 0 0 0 0 0 -0.0949 0.0613 -0.0924 C 0 0 0 0 0 0 -0.5057 -0.6086 -1.2615 C 0 0 0 0 0 0 -0.5397 -2.0187 -1.2866 C 0 0 0 0 0 0 -0.1456 -2.7652 -0.1479 C 0 0 0 0 0 0 0.2524 -2.0761 1.0215 C 0 0 0 0 0 0 0.2770 -0.6675 1.0522 C 0 0 0 0 0 0 -0.1952 -4.2701 -0.1362 C 0 0 0 0 0 0 -0.2964 -4.8915 0.9200 O 0 0 0 0 0 0 -0.0446 -4.8789 -1.3207 N 0 0 0 0 0 0 -0.0201 -6.2703 -1.4059 N 0 0 0 0 0 0 5.5231 4.7914 -4.1664 H 0 0 0 0 0 0 6.5120 3.3863 -3.7905 H 0 0 0 0 0 0 5.0841 3.2088 -4.8144 H 0 0 0 0 0 0 2.7637 3.5106 -3.6935 H 0 0 0 0 0 0 3.3177 5.0694 -3.1198 H 0 0 0 0 0 0 1.4632 4.1874 -1.7155 H 0 0 0 0 0 0 2.9066 4.4351 -0.7730 H 0 0 0 0 0 0 1.9528 1.7704 -1.9251 H 0 0 0 0 0 0 4.4357 2.3025 -0.2129 H 0 0 0 0 0 0 3.8801 0.7443 -0.7795 H 0 0 0 0 0 0 4.2217 1.4270 -3.1332 H 0 0 0 0 0 0 5.6927 1.6830 -2.2189 H 0 0 0 0 0 0 2.7876 1.1366 1.5202 H 0 0 0 0 0 0 3.0490 2.8986 1.5246 H 0 0 0 0 0 0 1.5843 2.2252 2.2061 H 0 0 0 0 0 0 -0.8150 -0.0380 -2.1255 H 0 0 0 0 0 0 -0.8909 -2.5138 -2.1806 H 0 0 0 0 0 0 0.5246 -2.6344 1.9079 H 0 0 0 0 0 0 0.5604 -0.1432 1.9530 H 0 0 0 0 0 0 0.0835 -4.3416 -2.1637 H 0 0 0 0 0 0 0.2773 -6.6315 -0.4978 H 0 0 0 0 0 0 -0.9676 -6.6126 -1.5588 H 0 0 0 0 0 0 4.6597 3.4664 -2.7355 N 0 3 0 0 0 0 5.0944 3.9796 -1.9793 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 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 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03426732 > 42.8856 > 6.14587e-05 > 1 > 7_S_9_4_8 > 7_S_9_4_8 > ZINC03426732-944 $$$$ ZINC03426963 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 8.6658 2.6310 0.2617 C 0 0 0 0 0 0 7.5044 1.6299 0.2596 C 0 0 0 0 0 0 6.1342 2.3208 0.1895 C 0 0 0 0 0 0 4.9690 1.3185 0.1873 C 0 0 0 0 0 0 2.4797 1.1231 0.1106 C 0 0 0 0 0 0 1.2295 1.9869 -0.0081 C 0 0 0 0 0 0 1.3977 3.1987 -0.1223 O 0 0 0 0 0 0 0.0374 1.3670 0.0314 N 0 0 0 0 0 0 -1.2627 1.9424 -0.0322 C 0 0 0 0 0 0 -2.3355 1.1687 0.4663 C 0 0 0 0 0 0 -3.6525 1.6695 0.4361 C 0 0 0 0 0 0 -3.9024 2.9457 -0.0994 C 0 0 0 0 0 0 -2.8492 3.7182 -0.6223 C 0 0 0 0 0 0 -1.5319 3.2177 -0.5924 C 0 0 0 0 0 0 -5.5797 3.5716 -0.1244 S 0 0 0 0 0 0 -6.0995 3.6141 1.2473 O 0 0 0 0 0 0 -5.6221 4.7477 -1.0021 O 0 0 0 0 0 0 -6.4299 2.3448 -0.9352 N 0 0 0 0 0 0 8.6146 3.3041 1.1186 H 0 0 0 0 0 0 9.6250 2.1133 0.3119 H 0 0 0 0 0 0 8.6726 3.2405 -0.6429 H 0 0 0 0 0 0 7.5683 1.0139 1.1583 H 0 0 0 0 0 0 7.6258 0.9509 -0.5864 H 0 0 0 0 0 0 6.0966 2.9391 -0.7096 H 0 0 0 0 0 0 6.0391 3.0022 1.0372 H 0 0 0 0 0 0 5.0069 0.7047 1.0893 H 0 0 0 0 0 0 5.0650 0.6414 -0.6636 H 0 0 0 0 0 0 2.4380 0.5364 1.0298 H 0 0 0 0 0 0 2.5264 0.4341 -0.7344 H 0 0 0 0 0 0 0.0424 0.3698 0.1878 H 0 0 0 0 0 0 -2.1667 0.1889 0.8896 H 0 0 0 0 0 0 -4.4784 1.0915 0.8266 H 0 0 0 0 0 0 -3.0578 4.6933 -1.0395 H 0 0 0 0 0 0 -0.7517 3.8357 -1.0103 H 0 0 0 0 0 0 -6.2751 2.4499 -1.9353 H 0 0 0 0 0 0 -7.4193 2.4561 -0.7201 H 0 0 0 0 0 0 3.6647 2.0079 0.1194 N 0 3 0 0 0 0 3.5975 2.5829 -0.7113 H 0 0 0 0 0 0 3.5482 2.6451 0.8967 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 26 1 0 0 0 4 27 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03426963 > -23.2637 > 0.000149873 > 1 > ZINC03426963-945 $$$$ ZINC03428029 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 1.2269 0.7376 1.3777 C 0 0 0 0 0 0 0.2986 1.0110 0.2283 C 0 0 0 0 0 0 0.5486 1.6179 -1.0354 C 0 0 0 0 0 0 -0.6453 1.6225 -1.7066 C 0 0 0 0 0 0 -1.5431 0.9994 -0.8510 N 0 0 0 0 0 0 -0.9728 0.6518 0.3273 N 0 0 0 0 0 0 -2.9518 0.6955 -1.0495 C 0 0 0 0 0 0 -3.2697 -0.2648 -2.1939 C 0 0 0 0 0 0 -4.1371 -0.0127 -3.0324 O 0 0 0 0 0 0 -2.5149 -1.3746 -2.1706 O 0 0 0 0 0 0 -2.5186 -2.3258 -3.2394 C 0 0 1 0 0 0 -2.6838 -1.8170 -4.1917 H 0 0 0 0 0 0 -1.0956 -2.9517 -3.3035 C 0 0 0 0 0 0 -0.0642 -1.9359 -3.8302 C 0 0 0 0 0 0 -0.6103 -3.5474 -1.9642 C 0 0 0 0 0 0 -3.6893 -3.3302 -3.0935 C 0 0 0 0 0 0 -3.4526 -4.5343 -2.9972 O 0 0 0 0 0 0 -4.9191 -2.7792 -3.1227 N 0 0 0 0 0 0 -6.1093 -3.3833 -3.0302 C 0 0 0 0 0 0 -6.3253 -4.5800 -2.9049 O 0 0 0 0 0 0 -7.1234 -2.5301 -3.0892 N 0 0 0 0 0 0 -1.0310 2.1354 -3.0615 C 0 0 0 0 0 0 1.8409 2.1313 -1.5215 N 0 3 0 0 0 0 2.7796 2.1734 -0.7347 O 0 0 0 0 0 0 1.9176 2.4865 -2.6926 O 0 5 0 0 0 0 2.0686 0.1214 1.0616 H 0 0 0 0 0 0 1.6281 1.6658 1.7844 H 0 0 0 0 0 0 0.7205 0.2130 2.1885 H 0 0 0 0 0 0 -3.3497 0.2700 -0.1278 H 0 0 0 0 0 0 -3.4818 1.6331 -1.2149 H 0 0 0 0 0 0 -1.1302 -3.7699 -4.0255 H 0 0 0 0 0 0 0.0479 -1.0921 -3.1483 H 0 0 0 0 0 0 0.9172 -2.3975 -3.9450 H 0 0 0 0 0 0 -0.3531 -1.5420 -4.8050 H 0 0 0 0 0 0 -1.2924 -4.3085 -1.5850 H 0 0 0 0 0 0 0.3641 -4.0229 -2.0782 H 0 0 0 0 0 0 -0.5122 -2.7815 -1.1937 H 0 0 0 0 0 0 -4.9079 -1.7752 -3.2177 H 0 0 0 0 0 0 -7.0131 -1.5365 -3.1955 H 0 0 0 0 0 0 -8.0411 -2.9445 -3.0234 H 0 0 0 0 0 0 -0.5355 3.0822 -3.2761 H 0 0 0 0 0 0 -0.7463 1.4243 -3.8370 H 0 0 0 0 0 0 -2.1029 2.3134 -3.1408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 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 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03428029 > 11_S_10_16_13_12 > -39.8861 > 8.16342e-05 > 1 > 11_S_10_16_13_12 > 11_S_10_16_13_12 > ZINC03428029-946 $$$$ ZINC03431652 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 7.4014 7.1673 1.9799 C 0 0 0 0 0 0 5.8939 7.0990 1.7074 C 0 0 0 0 0 0 5.5017 7.7815 0.3847 C 0 0 0 0 0 0 3.9843 7.7878 0.1171 C 0 0 1 0 0 0 3.4993 8.3186 0.9398 H 0 0 0 0 0 0 3.6441 8.5192 -1.1901 C 0 0 0 0 0 0 3.4774 6.4207 0.0727 N 0 0 0 0 0 0 2.2535 6.0218 0.4448 C 0 0 0 0 0 0 1.3920 6.8021 0.8420 O 0 0 0 0 0 0 1.9440 4.5306 0.3593 C 0 0 0 0 0 0 3.3792 3.4828 -0.0539 S 0 0 0 0 0 0 2.6574 1.8580 0.0021 C 0 0 0 0 0 0 1.3450 1.7726 0.2011 N 0 0 0 0 0 0 0.8400 0.5388 0.2332 C 0 0 0 0 0 0 1.6323 -0.6018 0.0679 C 0 0 0 0 0 0 2.9966 -0.3682 -0.1351 C 0 0 0 0 0 0 3.5150 0.8593 -0.1695 N 0 0 0 0 0 0 3.8583 -1.3712 -0.3066 N 0 0 0 0 0 0 -0.4755 0.4520 0.4339 N 0 0 0 0 0 0 7.9687 6.6716 1.1915 H 0 0 0 0 0 0 7.7461 8.1999 2.0433 H 0 0 0 0 0 0 7.6481 6.6779 2.9225 H 0 0 0 0 0 0 5.3572 7.5689 2.5326 H 0 0 0 0 0 0 5.5839 6.0534 1.6986 H 0 0 0 0 0 0 6.0206 7.2959 -0.4431 H 0 0 0 0 0 0 5.8598 8.8121 0.4003 H 0 0 0 0 0 0 4.0958 8.0303 -2.0537 H 0 0 0 0 0 0 2.5656 8.5517 -1.3510 H 0 0 0 0 0 0 3.9991 9.5498 -1.1665 H 0 0 0 0 0 0 4.1086 5.6878 -0.2205 H 0 0 0 0 0 0 1.1646 4.3839 -0.3886 H 0 0 0 0 0 0 1.5342 4.2111 1.3179 H 0 0 0 0 0 0 1.2184 -1.5974 0.0945 H 0 0 0 0 0 0 3.5814 -2.3392 -0.2973 H 0 0 0 0 0 0 4.8350 -1.1629 -0.4484 H 0 0 0 0 0 0 -1.0174 1.2937 0.5565 H 0 0 0 0 0 0 -0.9621 -0.4282 0.4855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03431652 > 4_R_7_3_6_5 > -167.443 > 0.000133605 > 1 > 4_R_7_3_6_5 > 4_R_7_3_6_5 > ZINC03431652-947 $$$$ ZINC03431689 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.9183 0.3634 0.9178 C 0 0 0 0 0 0 0.8320 -1.3950 0.4618 S 0 0 0 0 0 0 1.6916 -2.1781 1.3575 O 0 0 0 0 0 0 -0.5711 -1.7576 0.2335 O 0 0 0 0 0 0 1.5628 -1.4383 -1.0962 N 0 0 0 0 0 0 2.8355 -1.2202 -1.4788 C 0 0 0 0 0 0 3.8732 -0.9641 -0.5555 C 0 0 0 0 0 0 5.1865 -0.7389 -1.0070 C 0 0 0 0 0 0 5.4770 -0.7693 -2.3838 C 0 0 0 0 0 0 4.4507 -1.0300 -3.3229 C 0 0 0 0 0 0 3.1353 -1.2521 -2.8566 C 0 0 0 0 0 0 4.7142 -1.0753 -4.7883 C 0 0 0 0 0 0 3.8318 -1.2163 -5.6348 O 0 0 0 0 0 0 6.0169 -0.9584 -5.0886 O 0 0 0 0 0 0 6.4263 -0.9634 -6.4533 C 0 0 0 0 0 0 7.9521 -0.8858 -6.5359 C 0 0 0 0 0 0 8.4908 -0.4900 -7.5666 O 0 0 0 0 0 0 8.6427 -1.2733 -5.4541 N 0 0 0 0 0 0 10.0636 -1.2810 -5.3315 C 0 0 0 0 0 0 10.6941 -2.3731 -4.4937 C 0 0 0 0 0 0 10.6564 -0.9614 -3.9755 C 0 0 0 0 0 0 1.9576 0.6757 0.9713 H 0 0 0 0 0 0 0.3814 0.9488 0.1752 H 0 0 0 0 0 0 0.4470 0.4828 1.8914 H 0 0 0 0 0 0 0.9392 -1.7894 -1.8060 H 0 0 0 0 0 0 3.6858 -0.9491 0.5076 H 0 0 0 0 0 0 5.9732 -0.5464 -0.2917 H 0 0 0 0 0 0 6.4931 -0.5884 -2.7032 H 0 0 0 0 0 0 2.3488 -1.4485 -3.5724 H 0 0 0 0 0 0 6.0961 -1.8744 -6.9557 H 0 0 0 0 0 0 5.9942 -0.1127 -6.9836 H 0 0 0 0 0 0 8.0934 -1.5703 -4.6621 H 0 0 0 0 0 0 10.6383 -0.9484 -6.1963 H 0 0 0 0 0 0 10.0389 -3.1015 -4.0196 H 0 0 0 0 0 0 11.6567 -2.7617 -4.8217 H 0 0 0 0 0 0 11.5938 -0.4082 -3.9578 H 0 0 0 0 0 0 9.9758 -0.7444 -3.1543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03431689 > -57.5609 > 8.3635e-05 > 1 > ZINC03431689-948 $$$$ ZINC03433673 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.2258 2.9855 0.8358 C 0 0 0 0 0 0 2.1467 1.9018 0.8513 C 0 0 0 0 0 0 0.7722 2.2661 0.8789 C 0 0 0 0 0 0 -0.2180 1.2558 0.9324 C 0 0 0 0 0 0 0.1450 -0.0994 0.9785 C 0 0 0 0 0 0 1.5010 -0.4610 0.9426 C 0 0 0 0 0 0 2.5102 0.5219 0.8613 C 0 0 0 0 0 0 3.9131 0.0697 0.7805 N 0 3 0 0 0 0 4.2541 -0.8519 1.5128 O 0 0 0 0 0 0 4.6540 0.6173 -0.0294 O 0 5 0 0 0 0 0.4247 3.6457 0.7899 N 0 0 0 0 0 0 -0.6698 4.2616 1.2687 C 0 0 0 0 0 0 -1.5725 3.7158 1.9004 O 0 0 0 0 0 0 -0.7990 5.7633 1.0357 C 0 0 0 0 0 0 -2.1182 7.4071 2.3694 C 0 0 0 0 0 0 -3.4993 7.6632 2.9935 C 0 0 0 0 0 0 -4.6139 7.7506 1.9292 C 0 0 0 0 0 0 -4.5596 6.5018 1.0238 C 0 0 0 0 0 0 -3.1579 6.2757 0.4367 C 0 0 0 0 0 0 -5.9806 7.8309 2.6170 C 0 0 0 0 0 0 -6.3406 6.9272 3.3566 O 0 0 0 0 0 0 -6.7496 8.8871 2.3943 N 0 0 0 0 0 0 3.5419 3.1907 -0.1878 H 0 0 0 0 0 0 2.9001 3.9178 1.2943 H 0 0 0 0 0 0 4.1039 2.6751 1.4032 H 0 0 0 0 0 0 -1.2717 1.4927 0.9328 H 0 0 0 0 0 0 -0.6171 -0.8645 1.0279 H 0 0 0 0 0 0 1.7759 -1.5068 0.9627 H 0 0 0 0 0 0 1.1342 4.2235 0.3649 H 0 0 0 0 0 0 -0.0036 6.2548 1.5983 H 0 0 0 0 0 0 -0.6503 6.0067 -0.0178 H 0 0 0 0 0 0 -1.3854 7.2865 3.1695 H 0 0 0 0 0 0 -1.8048 8.2701 1.7791 H 0 0 0 0 0 0 -3.4742 8.5850 3.5780 H 0 0 0 0 0 0 -3.7234 6.8678 3.7086 H 0 0 0 0 0 0 -4.4617 8.6437 1.3206 H 0 0 0 0 0 0 -5.2865 6.5997 0.2151 H 0 0 0 0 0 0 -4.8620 5.6145 1.5857 H 0 0 0 0 0 0 -2.9054 7.0829 -0.2533 H 0 0 0 0 0 0 -3.1583 5.3511 -0.1441 H 0 0 0 0 0 0 -6.4760 9.6441 1.7893 H 0 0 0 0 0 0 -7.6448 8.9085 2.8634 H 0 0 0 0 0 0 -2.1376 6.1936 1.5138 N 0 3 0 0 0 0 -2.4064 5.4006 2.0972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 3 8 1 10 -1 43 1 M END > ZINC03433673 > -5.52303 > 8.07133e-05 > 1 > ZINC03433673-949 $$$$ ZINC03434270 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -0.5112 1.9491 -1.1909 C 0 0 0 0 0 0 0.2239 1.3333 0.0008 C 0 0 0 0 0 0 -0.5555 1.5529 1.1674 O 0 0 0 0 0 0 -0.0762 1.0754 2.3701 C 0 0 0 0 0 0 1.1453 0.3764 2.5316 C 0 0 0 0 0 0 1.5600 -0.0785 3.8060 C 0 0 0 0 0 0 0.7344 0.1744 4.9284 C 0 0 0 0 0 0 -0.4805 0.8684 4.7745 C 0 0 0 0 0 0 -0.8772 1.3129 3.5021 C 0 0 0 0 0 0 -2.0486 1.9846 3.3398 O 0 0 0 0 0 0 2.8543 -0.8097 3.9258 C 0 0 0 0 0 0 3.5873 -1.0368 2.9622 O 0 0 0 0 0 0 3.2707 -1.2890 5.3173 C 0 0 0 0 0 0 4.6153 -2.0397 5.3178 C 0 0 0 0 0 0 4.9808 -2.5774 6.6952 C 0 0 0 0 0 0 4.2641 -2.3983 7.6789 O 0 0 0 0 0 0 6.1392 -3.2417 6.6882 O 0 0 0 0 0 0 6.6225 -3.8081 7.9047 C 0 0 0 0 0 0 7.9565 -4.5174 7.6529 C 0 0 0 0 0 0 8.5558 -5.0732 8.5642 O 0 0 0 0 0 0 8.4477 -4.5141 6.4174 N 0 0 0 0 0 0 -1.4926 1.4932 -1.3225 H 0 0 0 0 0 0 -0.6546 3.0206 -1.0501 H 0 0 0 0 0 0 0.0517 1.8048 -2.1131 H 0 0 0 0 0 0 0.3654 0.2645 -0.1681 H 0 0 0 0 0 0 1.2062 1.7970 0.1051 H 0 0 0 0 0 0 1.7831 0.1779 1.6832 H 0 0 0 0 0 0 1.0105 -0.1537 5.9196 H 0 0 0 0 0 0 -1.1103 1.0611 5.6311 H 0 0 0 0 0 0 -2.1403 2.1987 2.4208 H 0 0 0 0 0 0 3.3317 -0.4264 5.9810 H 0 0 0 0 0 0 2.4875 -1.9404 5.7056 H 0 0 0 0 0 0 4.5760 -2.8769 4.6204 H 0 0 0 0 0 0 5.4124 -1.3789 4.9767 H 0 0 0 0 0 0 6.7714 -3.0327 8.6586 H 0 0 0 0 0 0 5.9083 -4.5305 8.3044 H 0 0 0 0 0 0 7.9248 -4.0455 5.6937 H 0 0 0 0 0 0 9.3237 -4.9776 6.2411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03434270 > -51.096 > 8.9355e-05 > 1 > ZINC03434270-950 $$$$ ZINC03434395 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.2089 1.4244 1.6173 C 0 0 0 0 0 0 2.0399 1.9304 1.0034 C 0 0 0 0 0 0 2.1961 2.7679 -0.1119 C 0 0 0 0 0 0 3.4430 3.0958 -0.6015 C 0 0 0 0 0 0 4.6191 2.6082 -0.0108 C 0 0 0 0 0 0 4.4947 1.7561 1.1146 C 0 0 0 0 0 0 5.7379 1.1995 1.7830 C 0 0 0 0 0 0 6.6126 0.5497 0.8199 N 0 0 0 0 0 0 7.8298 0.0836 1.1174 C 0 0 0 0 0 0 8.3099 0.1743 2.2470 O 0 0 0 0 0 0 8.6119 -0.5779 -0.0204 C 0 0 0 0 0 0 9.8779 -1.0003 0.4645 O 0 0 0 0 0 0 10.7485 -1.6119 -0.3580 C 0 0 0 0 0 0 10.5057 -1.8338 -1.5463 O 0 0 0 0 0 0 12.0110 -1.9736 0.3461 C 0 0 0 0 0 0 13.0601 -2.6048 -0.2666 C 0 0 0 0 0 0 14.2657 -2.9223 0.5079 C 0 0 0 0 0 0 15.2661 -3.4857 0.0632 O 0 0 0 0 0 0 14.2341 -2.5399 1.8434 N 0 0 0 0 0 0 15.0487 -2.7456 2.3980 H 0 0 0 0 0 0 13.1767 -1.9019 2.4673 C 0 0 0 0 0 0 13.2151 -1.5925 3.6506 O 0 0 0 0 0 0 12.0700 -1.6306 1.6832 N 0 0 0 0 0 0 11.2768 -1.1641 2.1076 H 0 0 0 0 0 0 13.1263 -2.9990 -1.5895 N 0 0 0 0 0 0 3.3097 3.9144 -1.6752 O 0 0 0 0 0 0 1.9275 4.1003 -1.8464 C 0 0 0 0 0 0 1.2399 3.3703 -0.8627 O 0 0 0 0 0 0 3.1121 0.7778 2.4778 H 0 0 0 0 0 0 1.0569 1.6843 1.3769 H 0 0 0 0 0 0 5.5848 2.8873 -0.4058 H 0 0 0 0 0 0 6.2682 2.0178 2.2743 H 0 0 0 0 0 0 5.4665 0.4860 2.5633 H 0 0 0 0 0 0 6.2599 0.4413 -0.1184 H 0 0 0 0 0 0 8.0451 -1.4306 -0.3985 H 0 0 0 0 0 0 8.7358 0.1375 -0.8355 H 0 0 0 0 0 0 12.3659 -2.8438 -2.2390 H 0 0 0 0 0 0 13.9608 -3.4605 -1.9285 H 0 0 0 0 0 0 1.6302 3.7515 -2.8361 H 0 0 0 0 0 0 1.6863 5.1597 -1.7503 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC03434395 > -56.1515 > 9.47638e-05 > 1 > ZINC03434395-951 $$$$ ZINC03437799 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.8669 5.8434 1.0609 C 0 0 0 0 0 0 -0.4041 5.0251 0.8634 C 0 0 0 0 0 0 -1.4928 5.5638 1.0514 O 0 0 0 0 0 0 -0.2580 3.6022 0.4497 C 0 0 0 0 0 0 0.9996 2.9497 0.4252 C 0 0 0 0 0 0 1.0968 1.5951 0.0446 C 0 0 0 0 0 0 -0.0615 0.8770 -0.3110 C 0 0 0 0 0 0 -1.3133 1.5205 -0.2856 C 0 0 0 0 0 0 -1.4148 2.8734 0.0888 C 0 0 0 0 0 0 -2.7942 0.6113 -0.7265 S 0 0 0 0 0 0 -3.7143 1.5298 -1.4122 O 0 0 0 0 0 0 -2.3931 -0.6594 -1.3482 O 0 0 0 0 0 0 -3.4847 0.2378 0.8185 N 0 0 0 0 0 0 -2.8234 -0.7945 1.6410 C 0 0 0 0 0 0 -3.7560 -1.3340 2.7377 C 0 0 0 0 0 0 -4.3441 -0.1963 3.5856 C 0 0 0 0 0 0 -5.1062 0.7475 2.6447 C 0 0 0 0 0 0 -4.1842 1.3122 1.5524 C 0 0 0 0 0 0 -5.2693 -0.7446 4.6761 C 0 0 0 0 0 0 -6.2302 -1.4495 4.3980 O 0 0 0 0 0 0 -4.9998 -0.4353 5.9380 N 0 0 0 0 0 0 1.4923 5.7960 0.1699 H 0 0 0 0 0 0 0.6140 6.8872 1.2465 H 0 0 0 0 0 0 1.4309 5.4695 1.9146 H 0 0 0 0 0 0 1.9051 3.4724 0.6979 H 0 0 0 0 0 0 2.0601 1.1052 0.0247 H 0 0 0 0 0 0 0.0010 -0.1609 -0.6058 H 0 0 0 0 0 0 -2.3894 3.3425 0.0910 H 0 0 0 0 0 0 -2.5059 -1.6200 1.0020 H 0 0 0 0 0 0 -1.9191 -0.3726 2.0805 H 0 0 0 0 0 0 -3.2123 -2.0362 3.3710 H 0 0 0 0 0 0 -4.5615 -1.9069 2.2735 H 0 0 0 0 0 0 -3.5269 0.3535 4.0537 H 0 0 0 0 0 0 -5.5517 1.5677 3.2093 H 0 0 0 0 0 0 -5.9371 0.2160 2.1761 H 0 0 0 0 0 0 -3.4470 1.9856 1.9899 H 0 0 0 0 0 0 -4.7764 1.9055 0.8538 H 0 0 0 0 0 0 -4.2153 0.1469 6.1782 H 0 0 0 0 0 0 -5.6192 -0.8027 6.6434 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 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 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 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 19 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03437799 > -29.5663 > 7.71676e-05 > 1 > ZINC03437799-952 $$$$ ZINC03440287 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.0609 -4.6042 1.2905 C 0 0 0 0 0 0 3.1328 -6.0120 1.2872 C 0 0 0 0 0 0 3.1716 -6.7057 0.0627 C 0 0 0 0 0 0 3.1564 -6.0046 -1.1573 C 0 0 0 0 0 0 3.0844 -4.5970 -1.1550 C 0 0 0 0 0 0 3.0293 -3.8934 0.0694 C 0 0 0 0 0 0 2.9216 -2.3817 0.0727 C 0 0 0 0 0 0 1.4529 -1.9252 0.0602 C 0 0 0 0 0 0 -0.0498 0.0688 0.0518 C 0 0 0 0 0 0 0.0159 1.5901 0.0509 C 0 0 0 0 0 0 1.1287 2.1118 0.0563 O 0 0 0 0 0 0 -1.1328 2.2759 0.0444 N 0 0 0 0 0 0 -1.2295 3.7013 0.0428 C 0 0 0 0 0 0 -2.3869 4.3313 0.7883 C 0 0 0 0 0 0 -2.3791 4.3301 -0.7158 C 0 0 0 0 0 0 3.2425 -8.4940 0.0425 S 0 0 0 0 0 0 3.5702 -8.9589 1.3959 O 0 0 0 0 0 0 2.0791 -9.0101 -0.6883 O 0 0 0 0 0 0 4.6091 -8.8108 -0.9152 N 0 0 0 0 0 0 3.0301 -4.0861 2.2387 H 0 0 0 0 0 0 3.1524 -6.5669 2.2151 H 0 0 0 0 0 0 3.1934 -6.5607 -2.0840 H 0 0 0 0 0 0 3.0714 -4.0739 -2.1008 H 0 0 0 0 0 0 3.4568 -1.9914 -0.7950 H 0 0 0 0 0 0 3.4404 -1.9964 0.9526 H 0 0 0 0 0 0 0.9343 -2.3312 0.9309 H 0 0 0 0 0 0 0.9508 -2.3263 -0.8223 H 0 0 0 0 0 0 -0.5954 -0.2745 0.9324 H 0 0 0 0 0 0 -0.5810 -0.2755 -0.8372 H 0 0 0 0 0 0 -2.0112 1.7772 0.0401 H 0 0 0 0 0 0 -0.2968 4.2665 0.0471 H 0 0 0 0 0 0 -3.1028 3.6797 1.2861 H 0 0 0 0 0 0 -2.2058 5.2825 1.2869 H 0 0 0 0 0 0 -2.1928 5.2805 -1.2139 H 0 0 0 0 0 0 -3.0898 3.6777 -1.2199 H 0 0 0 0 0 0 5.4430 -8.6737 -0.3482 H 0 0 0 0 0 0 4.5552 -9.7782 -1.2291 H 0 0 0 0 0 0 1.3331 -0.4532 0.0633 N 0 3 0 0 0 0 1.7972 -0.0423 -0.7369 H 0 0 0 0 0 0 1.7829 -0.0469 0.8739 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 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 38 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 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 1 38 1 M END > ZINC03440287 > -18.6456 > 0.000108558 > 1 > ZINC03440287-953 $$$$ ZINC03440351 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.4884 6.0879 3.3385 C 0 0 0 0 0 0 0.9737 5.9988 3.0539 C 0 0 1 0 0 0 0.4667 5.4219 3.8286 H 0 0 0 0 0 0 0.3371 7.3992 2.9949 C 0 0 0 0 0 0 0.0670 7.8180 1.8691 O 0 0 0 0 0 0 0.0733 8.1046 4.1199 N 0 0 0 0 0 0 0.3447 7.6787 5.5014 C 0 0 0 0 0 0 1.2432 8.7141 6.1998 C 0 0 0 0 0 0 0.6202 9.9878 6.1404 O 0 0 0 0 0 0 0.4122 10.4453 4.8110 C 0 0 0 0 0 0 -0.5037 9.4567 4.0710 C 0 0 0 0 0 0 0.8372 3.8613 1.7313 C 0 0 0 0 0 0 0.5094 3.2808 0.3454 C 0 0 0 0 0 0 0.6210 1.7695 0.3415 C 0 0 0 0 0 0 -0.5060 0.9749 0.6507 C 0 0 0 0 0 0 -0.3951 -0.4301 0.6753 C 0 0 0 0 0 0 0.8433 -1.0371 0.3920 C 0 0 0 0 0 0 1.9663 -0.2536 0.0675 C 0 0 0 0 0 0 1.8562 1.1513 0.0429 C 0 0 0 0 0 0 1.0047 -2.8189 0.4398 S 0 0 0 0 0 0 2.0293 -3.1794 1.4269 O 0 0 0 0 0 0 -0.3410 -3.4042 0.4779 O 0 0 0 0 0 0 1.6419 -3.1855 -1.0915 N 0 0 0 0 0 0 3.0171 6.6246 2.5487 H 0 0 0 0 0 0 2.6984 6.6167 4.2689 H 0 0 0 0 0 0 2.9449 5.1024 3.4339 H 0 0 0 0 0 0 -0.6047 7.6128 6.0362 H 0 0 0 0 0 0 0.8014 6.6956 5.5905 H 0 0 0 0 0 0 2.2318 8.7564 5.7394 H 0 0 0 0 0 0 1.3899 8.4439 7.2461 H 0 0 0 0 0 0 1.3680 10.5567 4.2960 H 0 0 0 0 0 0 -0.0477 11.4335 4.8453 H 0 0 0 0 0 0 -0.6694 9.8198 3.0551 H 0 0 0 0 0 0 -1.4855 9.4410 4.5467 H 0 0 0 0 0 0 0.1579 3.4372 2.4734 H 0 0 0 0 0 0 1.8462 3.5623 2.0197 H 0 0 0 0 0 0 1.1838 3.6828 -0.4131 H 0 0 0 0 0 0 -0.5003 3.5580 0.0368 H 0 0 0 0 0 0 -1.4628 1.4267 0.8721 H 0 0 0 0 0 0 -1.2492 -1.0482 0.9156 H 0 0 0 0 0 0 2.9045 -0.7445 -0.1522 H 0 0 0 0 0 0 2.7285 1.7392 -0.2058 H 0 0 0 0 0 0 2.0424 -4.1211 -1.0493 H 0 0 0 0 0 0 0.8867 -3.1594 -1.7732 H 0 0 0 0 0 0 0.7287 5.3365 1.7489 N 0 3 0 0 0 0 1.3431 5.7656 1.0707 H 0 0 0 0 0 0 -0.2060 5.6222 1.4805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 45 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 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 M CHG 1 45 1 M END > ZINC03440351 > 2_S_45_4_1_3 > -0.965821 > 5.40402e-05 > 1 > 2_S_45_4_1_3 > 2_S_45_4_1_3 > ZINC03440351-954 $$$$ ZINC03442006 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.2303 9.2905 -0.5031 C 0 0 0 0 0 0 5.2479 7.7918 -0.1656 C 0 0 1 0 0 0 5.7827 7.2466 -0.9442 H 0 0 0 0 0 0 5.9216 7.4616 1.1734 C 0 0 0 0 0 0 5.1806 6.9938 2.0763 O 0 0 0 0 0 0 3.9054 7.2617 -0.0478 N 0 0 0 0 0 0 3.0607 6.8792 -1.0011 C 0 0 0 0 0 0 3.2567 7.0548 -2.2020 O 0 0 0 0 0 0 1.8004 6.1632 -0.5328 C 0 0 0 0 0 0 1.7929 4.7045 -1.0221 C 0 0 0 0 0 0 0.5956 3.9256 -0.5265 C 0 0 0 0 0 0 0.6390 3.7063 0.8524 N 0 0 0 0 0 0 1.4163 4.0527 1.3916 H 0 0 0 0 0 0 -0.3225 3.0430 1.5107 C 0 0 0 0 0 0 -0.2832 2.8484 2.7245 O 0 0 0 0 0 0 -1.4596 2.5482 0.6610 C 0 0 0 0 0 0 -2.5410 1.8347 1.2195 C 0 0 0 0 0 0 -3.5895 1.3866 0.3924 C 0 0 0 0 0 0 -3.5563 1.6518 -0.9906 C 0 0 0 0 0 0 -2.4769 2.3643 -1.5496 C 0 0 0 0 0 0 -1.4222 2.8173 -0.7312 C 0 0 0 0 0 0 -0.3572 3.5262 -1.3135 N 0 0 0 0 0 0 6.2489 9.6746 -0.5640 H 0 0 0 0 0 0 4.7419 9.4755 -1.4590 H 0 0 0 0 0 0 4.7094 9.8579 0.2679 H 0 0 0 0 0 0 3.7909 7.0014 0.9343 H 0 0 0 0 0 0 0.9364 6.6990 -0.9271 H 0 0 0 0 0 0 1.7345 6.2170 0.5548 H 0 0 0 0 0 0 2.7049 4.1983 -0.7006 H 0 0 0 0 0 0 1.8076 4.6806 -2.1133 H 0 0 0 0 0 0 -2.5627 1.6336 2.2815 H 0 0 0 0 0 0 -4.4177 0.8405 0.8199 H 0 0 0 0 0 0 -4.3596 1.3092 -1.6259 H 0 0 0 0 0 0 -2.4578 2.5647 -2.6112 H 0 0 0 0 0 0 7.1444 7.6834 1.2733 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 22 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M CHG 1 35 -1 M END > ZINC03442006 > 2_S_6_4_1_3 > -72.0529 > 0.000139499 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03442006-955 $$$$ ZINC03442006 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.9788 9.1520 -1.0712 C 0 0 0 0 0 0 5.0054 8.0983 0.0476 C 0 0 1 0 0 0 5.8622 7.4379 -0.0904 H 0 0 0 0 0 0 5.1122 8.7042 1.4528 C 0 0 0 0 0 0 4.1046 8.5875 2.1952 O 0 0 0 0 0 0 3.7908 7.3057 0.0565 N 0 0 0 0 0 0 3.4326 6.3085 -0.7501 C 0 0 0 0 0 0 4.0867 5.9688 -1.7365 O 0 0 0 0 0 0 2.1405 5.5849 -0.3898 C 0 0 0 0 0 0 2.0737 4.1746 -0.9913 C 0 0 0 0 0 0 0.8166 3.4557 -0.5612 C 0 0 0 0 0 0 0.8769 2.7798 0.5829 N 0 0 0 0 0 0 0.6948 1.6345 2.5127 H 0 0 0 0 0 0 -0.2485 2.1963 1.0031 C 0 0 0 0 0 0 -0.1769 1.5069 2.1727 O 0 0 0 0 0 0 -1.4486 2.2859 0.2781 C 0 0 0 0 0 0 -2.6468 1.6739 0.7045 C 0 0 0 0 0 0 -3.8141 1.8110 -0.0718 C 0 0 0 0 0 0 -3.7780 2.5570 -1.2654 C 0 0 0 0 0 0 -2.5751 3.1625 -1.6795 C 0 0 0 0 0 0 -1.3982 3.0369 -0.9167 C 0 0 0 0 0 0 -0.2594 3.6188 -1.3226 N 0 0 0 0 0 0 5.8872 9.7542 -1.0431 H 0 0 0 0 0 0 4.9135 8.6865 -2.0538 H 0 0 0 0 0 0 4.1316 9.8269 -0.9507 H 0 0 0 0 0 0 3.3001 7.5238 0.9256 H 0 0 0 0 0 0 1.2962 6.1797 -0.7377 H 0 0 0 0 0 0 2.0617 5.5212 0.6962 H 0 0 0 0 0 0 2.9454 3.5933 -0.6873 H 0 0 0 0 0 0 2.1031 4.2259 -2.0806 H 0 0 0 0 0 0 -2.6644 1.1062 1.6239 H 0 0 0 0 0 0 -4.7362 1.3463 0.2506 H 0 0 0 0 0 0 -4.6712 2.6673 -1.8626 H 0 0 0 0 0 0 -2.5330 3.7394 -2.5898 H 0 0 0 0 0 0 6.1801 9.2742 1.7543 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 22 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M CHG 1 35 -1 M END > ZINC03442006 > 2_S_6_4_1_3 > -162.836 > 0.000103834 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03442006-956 $$$$ ZINC03442007 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.2395 9.2853 0.5064 C 0 0 0 0 0 0 5.2476 7.7950 0.1334 C 0 0 2 0 0 0 5.8079 7.2327 0.8813 H 0 0 0 0 0 0 5.8777 7.4974 -1.2340 C 0 0 0 0 0 0 5.1083 7.0496 -2.1231 O 0 0 0 0 0 0 3.9025 7.2655 0.0469 N 0 0 0 0 0 0 3.0895 6.8593 1.0178 C 0 0 0 0 0 0 3.3243 7.0071 2.2156 O 0 0 0 0 0 0 1.8154 6.1523 0.5741 C 0 0 0 0 0 0 1.8253 4.6825 1.0288 C 0 0 0 0 0 0 0.6133 3.9134 0.5543 C 0 0 0 0 0 0 0.6120 3.7266 -0.8301 N 0 0 0 0 0 0 1.3710 4.0869 -1.3860 H 0 0 0 0 0 0 -0.3698 3.0772 -1.4722 C 0 0 0 0 0 0 -0.3698 2.9112 -2.6909 O 0 0 0 0 0 0 -1.4782 2.5606 -0.5979 C 0 0 0 0 0 0 -2.5764 1.8585 -1.1377 C 0 0 0 0 0 0 -3.5970 1.3894 -0.2877 C 0 0 0 0 0 0 -3.5192 1.6221 1.0994 C 0 0 0 0 0 0 -2.4229 2.3232 1.6396 C 0 0 0 0 0 0 -1.3957 2.7970 0.7983 C 0 0 0 0 0 0 -0.3131 3.4940 1.3622 N 0 0 0 0 0 0 4.7822 9.4471 1.4818 H 0 0 0 0 0 0 6.2592 9.6697 0.5432 H 0 0 0 0 0 0 4.6933 9.8698 -0.2338 H 0 0 0 0 0 0 3.7563 7.0281 -0.9369 H 0 0 0 0 0 0 1.7141 6.2315 -0.5093 H 0 0 0 0 0 0 0.9642 6.6773 1.0086 H 0 0 0 0 0 0 1.8754 4.6331 2.1182 H 0 0 0 0 0 0 2.7268 4.1856 0.6662 H 0 0 0 0 0 0 -2.6324 1.6824 -2.2027 H 0 0 0 0 0 0 -4.4382 0.8520 -0.7007 H 0 0 0 0 0 0 -4.3011 1.2634 1.7522 H 0 0 0 0 0 0 -2.3695 2.4987 2.7045 H 0 0 0 0 0 0 7.0965 7.7236 -1.3683 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 22 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M CHG 1 35 -1 M END > ZINC03442007 > 2_R_6_4_1_3 > -72.0529 > 0.000119464 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03442007-957 $$$$ ZINC03442007 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.9828 9.1746 0.8117 C 0 0 0 0 0 0 4.9832 8.1213 -0.3077 C 0 0 2 0 0 0 5.8474 7.4657 -0.1947 H 0 0 0 0 0 0 5.0462 8.7280 -1.7152 C 0 0 0 0 0 0 4.0184 8.6057 -2.4285 O 0 0 0 0 0 0 3.7734 7.3218 -0.2820 N 0 0 0 0 0 0 3.4442 6.3224 0.5342 C 0 0 0 0 0 0 4.1283 5.9863 1.5013 O 0 0 0 0 0 0 2.1464 5.5916 0.2109 C 0 0 0 0 0 0 2.1049 4.1808 0.8135 C 0 0 0 0 0 0 0.8401 3.4547 0.4195 C 0 0 0 0 0 0 0.8714 2.7794 -0.7261 N 0 0 0 0 0 0 0.6406 1.6334 -2.6502 H 0 0 0 0 0 0 -0.2622 2.1896 -1.1140 C 0 0 0 0 0 0 -0.2204 1.5008 -2.2854 O 0 0 0 0 0 0 -1.4416 2.2723 -0.3548 C 0 0 0 0 0 0 -2.6480 1.6535 -0.7469 C 0 0 0 0 0 0 -3.7933 1.7838 0.0626 C 0 0 0 0 0 0 -3.7271 2.5299 1.2550 C 0 0 0 0 0 0 -2.5164 3.1421 1.6346 C 0 0 0 0 0 0 -1.3611 3.0233 0.8383 C 0 0 0 0 0 0 -0.2145 3.6117 1.2115 N 0 0 0 0 0 0 4.9483 8.7086 1.7957 H 0 0 0 0 0 0 5.8866 9.7820 0.7578 H 0 0 0 0 0 0 4.1286 9.8447 0.7158 H 0 0 0 0 0 0 3.2568 7.5373 -1.1367 H 0 0 0 0 0 0 2.0369 5.5275 -0.8724 H 0 0 0 0 0 0 1.3090 6.1815 0.5830 H 0 0 0 0 0 0 2.1653 4.2321 1.9016 H 0 0 0 0 0 0 2.9708 3.6045 0.4845 H 0 0 0 0 0 0 -2.6887 1.0858 -1.6656 H 0 0 0 0 0 0 -4.7216 1.3139 -0.2333 H 0 0 0 0 0 0 -4.6035 2.6349 1.8776 H 0 0 0 0 0 0 -2.4515 3.7191 2.5435 H 0 0 0 0 0 0 6.1017 9.3041 -2.0471 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 22 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M CHG 1 35 -1 M END > ZINC03442007 > 2_R_6_4_1_3 > -162.836 > 8.34449e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03442007-958 $$$$ ZINC03445759 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.5436 -0.8489 0.3838 C 0 0 0 0 0 0 -3.7725 -1.3903 -0.0487 C 0 0 0 0 0 0 -4.8353 -0.5297 -0.3846 C 0 0 0 0 0 0 -4.6812 0.8660 -0.2935 C 0 0 0 0 0 0 -3.4503 1.4041 0.1327 C 0 0 0 0 0 0 -2.3689 0.5552 0.4648 C 0 0 0 0 0 0 -1.0785 1.1594 0.9496 C 0 0 0 0 0 0 -1.0604 2.2652 1.4869 O 0 0 0 0 0 0 0.0358 0.4607 0.6927 N 0 0 0 0 0 0 1.2865 0.9596 1.0547 N 0 0 0 0 0 0 -6.3971 -1.2056 -0.9464 S 0 0 0 0 0 0 -6.2615 -2.6589 -1.1327 O 0 0 0 0 0 0 -7.4738 -0.6373 -0.1283 O 0 0 0 0 0 0 -6.5759 -0.5208 -2.5142 N 0 0 2 0 0 0 -5.8734 -1.0977 -3.6586 C 0 0 0 0 0 0 -6.7423 -2.2087 -4.2756 C 0 0 0 0 0 0 -6.0280 -3.0150 -5.3727 C 0 0 0 0 0 0 -6.8562 -5.3181 -4.9317 C 0 0 0 0 0 0 -7.7322 -6.4610 -5.4769 C 0 0 0 0 0 0 -7.2710 -6.8115 -6.7744 O 0 0 0 0 0 0 -7.3761 -5.7461 -7.7077 C 0 0 0 0 0 0 -6.4877 -4.5803 -7.2329 C 0 0 0 0 0 0 -1.7490 -1.5232 0.6697 H 0 0 0 0 0 0 -3.9111 -2.4604 -0.1052 H 0 0 0 0 0 0 -5.5108 1.5163 -0.5295 H 0 0 0 0 0 0 -3.3366 2.4770 0.2196 H 0 0 0 0 0 0 -0.0096 -0.4178 0.2003 H 0 0 0 0 0 0 1.2206 1.9786 1.0750 H 0 0 0 0 0 0 1.5013 0.6634 2.0056 H 0 0 0 0 0 0 -6.6454 0.4966 -2.4803 H 0 0 0 0 0 0 -5.6712 -0.3135 -4.3897 H 0 0 0 0 0 0 -4.9093 -1.4879 -3.3262 H 0 0 0 0 0 0 -7.0648 -2.8796 -3.4813 H 0 0 0 0 0 0 -7.6555 -1.7648 -4.6752 H 0 0 0 0 0 0 -5.8059 -2.3369 -6.1989 H 0 0 0 0 0 0 -5.0652 -3.3843 -5.0137 H 0 0 0 0 0 0 -5.8354 -5.6806 -4.7942 H 0 0 0 0 0 0 -7.2200 -5.0348 -3.9434 H 0 0 0 0 0 0 -8.7847 -6.1739 -5.5110 H 0 0 0 0 0 0 -7.6618 -7.3342 -4.8270 H 0 0 0 0 0 0 -8.4170 -5.4354 -7.8147 H 0 0 0 0 0 0 -7.0472 -6.0980 -8.6863 H 0 0 0 0 0 0 -6.5849 -3.7443 -7.9280 H 0 0 0 0 0 0 -5.4402 -4.8885 -7.2541 H 0 0 0 0 0 0 -6.8571 -4.1518 -5.8582 N 0 3 0 0 0 0 -7.8091 -3.8124 -5.9087 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 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 17 35 1 0 0 0 17 36 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03445759 > 41.3353 > 5.27322e-05 > 1 > 14_S_11_15_30 > 14_S_11_15_30 > ZINC03445759-959 $$$$ ZINC03448241 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.4194 9.6110 0.4253 C 0 0 0 0 0 0 -1.6929 8.1209 0.5393 C 0 0 0 0 0 0 -0.7314 7.3196 1.1927 C 0 0 0 0 0 0 -0.9172 5.9305 1.3243 C 0 0 0 0 0 0 -2.0733 5.3095 0.7984 C 0 0 0 0 0 0 -3.0289 6.1088 0.1340 C 0 0 0 0 0 0 -2.8598 7.5032 0.0091 C 0 0 0 0 0 0 -4.1871 8.3906 -0.8508 S 0 0 0 0 0 0 -3.7125 9.7051 -1.3071 O 0 0 0 0 0 0 -4.8037 7.4636 -1.8112 O 0 0 0 0 0 0 -5.3659 8.6735 0.3945 N 0 0 0 0 0 0 -6.2063 7.5612 0.8822 C 0 0 0 0 0 0 -5.7329 7.0536 2.2584 C 0 0 0 0 0 0 -5.5978 8.2010 3.2674 C 0 0 0 0 0 0 -4.6731 9.2858 2.7007 C 0 0 0 0 0 0 -5.1895 9.7892 1.3421 C 0 0 0 0 0 0 -2.3151 3.8446 0.9218 C 0 0 0 0 0 0 -3.3099 3.2825 0.4654 O 0 0 0 0 0 0 -1.3389 3.2102 1.6005 O 0 0 0 0 0 0 -1.3884 1.7963 1.8097 C 0 0 1 0 0 0 -2.4171 1.4422 1.9057 H 0 0 0 0 0 0 -0.7048 1.0721 0.6366 C 0 0 0 0 0 0 -0.6999 1.4667 3.1436 C 0 0 0 0 0 0 -0.4427 0.3112 3.4573 O 0 0 0 0 0 0 -0.3889 2.4716 3.9555 N 0 0 0 0 0 0 -2.2520 10.1947 0.8136 H 0 0 0 0 0 0 -0.5307 9.9000 0.9864 H 0 0 0 0 0 0 -1.2540 9.8890 -0.6161 H 0 0 0 0 0 0 0.1657 7.7684 1.5954 H 0 0 0 0 0 0 -0.1542 5.3518 1.8249 H 0 0 0 0 0 0 -3.9176 5.6558 -0.2836 H 0 0 0 0 0 0 -7.2356 7.9146 0.9530 H 0 0 0 0 0 0 -6.2167 6.7478 0.1555 H 0 0 0 0 0 0 -4.7762 6.5425 2.1619 H 0 0 0 0 0 0 -6.4344 6.3082 2.6350 H 0 0 0 0 0 0 -5.2073 7.8274 4.2144 H 0 0 0 0 0 0 -6.5803 8.6256 3.4777 H 0 0 0 0 0 0 -3.6623 8.8917 2.5934 H 0 0 0 0 0 0 -4.6046 10.1192 3.4008 H 0 0 0 0 0 0 -4.5236 10.5427 0.9222 H 0 0 0 0 0 0 -6.1523 10.2844 1.4732 H 0 0 0 0 0 0 -0.7169 -0.0088 0.7823 H 0 0 0 0 0 0 0.3357 1.3808 0.5321 H 0 0 0 0 0 0 -1.2140 1.2789 -0.3046 H 0 0 0 0 0 0 -0.5976 3.4123 3.6626 H 0 0 0 0 0 0 0.0638 2.2618 4.8299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 31 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 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03448241 > 20_S_19_23_22_21 > -27.1756 > 8.04552e-05 > 1 > 20_S_19_23_22_21 > 20_S_19_23_22_21 > ZINC03448241-960 $$$$ ZINC03448818 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -6.8931 -0.8920 -0.7616 C 0 0 0 0 0 0 -6.1296 -2.0630 -0.2390 C 0 0 0 0 0 0 -4.8277 -2.2745 0.1295 C 0 0 0 0 0 0 -4.7233 -3.6299 0.5526 C 0 0 0 0 0 0 -5.9778 -4.1523 0.4088 C 0 0 0 0 0 0 -6.8424 -3.2141 -0.0720 O 0 0 0 0 0 0 -3.7365 -1.2970 0.0984 C 0 0 0 0 0 0 -3.9403 0.0294 0.1324 N 0 0 0 0 0 0 -2.6911 0.6362 0.0838 N 0 0 0 0 0 0 -1.8063 -0.3603 0.0177 C 0 0 0 0 0 0 -2.4154 -1.5524 0.0230 N 0 0 0 0 0 0 -1.7673 -2.8069 -0.0717 N 0 0 0 0 0 0 -0.0566 -0.1887 -0.0788 S 0 0 0 0 0 0 0.0480 1.6293 0.0022 C 0 0 0 0 0 0 1.4731 2.1954 -0.0633 C 0 0 0 0 0 0 2.4156 1.4450 -0.3162 O 0 0 0 0 0 0 1.6618 3.5184 0.1562 N 0 0 0 0 0 0 0.5603 4.4590 0.3846 C 0 0 0 0 0 0 3.0127 4.0963 0.1682 C 0 0 0 0 0 0 3.5404 4.3283 -1.2556 C 0 0 0 0 0 0 4.8655 4.9630 -1.2662 C 0 0 0 0 0 0 5.9065 5.4657 -1.2723 N 0 0 0 0 0 0 -6.3875 -0.4540 -1.6222 H 0 0 0 0 0 0 -7.8977 -1.1814 -1.0704 H 0 0 0 0 0 0 -6.9827 -0.1205 0.0032 H 0 0 0 0 0 0 -3.8535 -4.1538 0.9200 H 0 0 0 0 0 0 -6.4123 -5.1244 0.5943 H 0 0 0 0 0 0 -1.8269 -3.0947 -1.0380 H 0 0 0 0 0 0 -0.7891 -2.6381 0.1255 H 0 0 0 0 0 0 -0.5276 2.0446 -0.8251 H 0 0 0 0 0 0 -0.4224 1.9534 0.9307 H 0 0 0 0 0 0 0.1166 4.2973 1.3680 H 0 0 0 0 0 0 0.8884 5.4980 0.3404 H 0 0 0 0 0 0 -0.2218 4.3496 -0.3680 H 0 0 0 0 0 0 3.0278 5.0345 0.7240 H 0 0 0 0 0 0 3.6966 3.4365 0.7068 H 0 0 0 0 0 0 3.6248 3.3864 -1.7982 H 0 0 0 0 0 0 2.8647 4.9716 -1.8186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 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 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 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 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 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 3 0 0 0 M END > ZINC03448818 > 16.6225 > 8.00339e-05 > 1 > ZINC03448818-961 $$$$ ZINC03449520 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 6.2918 -3.2544 1.8340 C 0 0 0 0 0 0 4.9299 -3.3204 1.4470 O 0 0 0 0 0 0 4.7575 -3.9074 0.1654 C 0 0 0 0 0 0 3.2621 -3.8984 -0.1671 C 0 0 0 0 0 0 2.7543 -2.5328 -0.1547 N 0 0 0 0 0 0 2.7076 -1.7234 -1.2196 C 0 0 0 0 0 0 3.0443 -2.0919 -2.3420 O 0 0 0 0 0 0 2.2481 -0.2845 -0.9975 C 0 0 0 0 0 0 1.0073 -0.0901 0.3190 S 0 0 0 0 0 0 0.7800 1.7049 0.2786 C 0 0 0 0 0 0 -0.1675 2.0967 1.2255 N 0 0 0 0 0 0 -0.6102 1.3991 1.7993 H 0 0 0 0 0 0 -0.5436 3.3750 1.4299 C 0 0 0 0 0 0 -1.3835 3.6540 2.2817 O 0 0 0 0 0 0 0.1237 4.3525 0.5693 C 0 0 0 0 0 0 1.0352 3.9288 -0.3357 C 0 0 0 0 0 0 1.3651 2.5822 -0.4783 N 0 0 0 0 0 0 1.7334 4.7379 -1.2044 N 0 0 0 0 0 0 6.8712 -2.6460 1.1381 H 0 0 0 0 0 0 6.3709 -2.8005 2.8219 H 0 0 0 0 0 0 6.7376 -4.2487 1.8847 H 0 0 0 0 0 0 5.1336 -4.9317 0.1658 H 0 0 0 0 0 0 5.3170 -3.3524 -0.5901 H 0 0 0 0 0 0 2.7133 -4.4828 0.5717 H 0 0 0 0 0 0 3.0851 -4.3735 -1.1341 H 0 0 0 0 0 0 2.5127 -2.1467 0.7455 H 0 0 0 0 0 0 1.8351 0.1022 -1.9299 H 0 0 0 0 0 0 3.1213 0.3240 -0.7614 H 0 0 0 0 0 0 -0.1238 5.3986 0.6712 H 0 0 0 0 0 0 2.3774 4.3465 -1.8770 H 0 0 0 0 0 0 1.5907 5.7364 -1.2567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03449520 > -45.7805 > 0.000108605 > 1 > ZINC03449520-962 $$$$ ZINC03449520 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 5.9372 -3.3853 2.2168 C 0 0 0 0 0 0 4.6828 -3.4369 1.5598 O 0 0 0 0 0 0 4.7967 -3.8216 0.1981 C 0 0 0 0 0 0 3.3993 -3.7892 -0.4303 C 0 0 0 0 0 0 2.8459 -2.4431 -0.3704 N 0 0 0 0 0 0 3.0445 -1.4875 -1.2851 C 0 0 0 0 0 0 3.6868 -1.6844 -2.3140 O 0 0 0 0 0 0 2.4525 -0.1078 -1.0135 C 0 0 0 0 0 0 1.4623 0.0087 0.5134 S 0 0 0 0 0 0 0.9438 1.7093 0.4700 C 0 0 0 0 0 0 0.1488 2.0791 1.4622 N 0 0 0 0 0 0 -1.3219 4.6709 2.4010 H 0 0 0 0 0 0 -0.2589 3.3519 1.4607 C 0 0 0 0 0 0 -1.0774 3.7644 2.4671 O 0 0 0 0 0 0 0.1349 4.2508 0.4593 C 0 0 0 0 0 0 0.9756 3.7320 -0.5295 C 0 0 0 0 0 0 1.3842 2.4645 -0.5317 N 0 0 0 0 0 0 1.4171 4.4887 -1.5341 N 0 0 0 0 0 0 6.5981 -2.6544 1.7489 H 0 0 0 0 0 0 5.7943 -3.0907 3.2565 H 0 0 0 0 0 0 6.4289 -4.3590 2.2078 H 0 0 0 0 0 0 5.2137 -4.8274 0.1274 H 0 0 0 0 0 0 5.4697 -3.1497 -0.3381 H 0 0 0 0 0 0 2.7339 -4.4671 0.1045 H 0 0 0 0 0 0 3.4405 -4.1410 -1.4629 H 0 0 0 0 0 0 2.3518 -2.1758 0.4700 H 0 0 0 0 0 0 1.8301 0.1711 -1.8640 H 0 0 0 0 0 0 3.2708 0.6108 -0.9641 H 0 0 0 0 0 0 -0.1870 5.2800 0.4465 H 0 0 0 0 0 0 2.0200 4.0810 -2.2328 H 0 0 0 0 0 0 1.1720 5.4594 -1.6408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03449520 > -170.409 > 0.000176574 > 1 > ZINC03449520-963 $$$$ ZINC03449523 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 6.3866 -5.4187 1.6239 C 0 0 0 0 0 0 5.3814 -5.2673 0.4718 C 0 0 0 0 0 0 4.3997 -6.4515 0.4626 C 0 0 0 0 0 0 4.6627 -3.9048 0.5506 C 0 0 0 0 0 0 3.8337 -3.5623 -0.6989 C 0 0 0 0 0 0 3.2459 -2.2354 -0.5799 N 0 0 0 0 0 0 2.4840 -1.6673 -1.5237 C 0 0 0 0 0 0 2.2262 -2.2276 -2.5854 O 0 0 0 0 0 0 1.9465 -0.2637 -1.2541 C 0 0 0 0 0 0 1.6353 0.0947 0.5028 S 0 0 0 0 0 0 1.0625 1.8074 0.3806 C 0 0 0 0 0 0 0.7351 2.3027 1.6437 N 0 0 0 0 0 0 0.8316 1.7074 2.4488 H 0 0 0 0 0 0 0.2831 3.5527 1.8682 C 0 0 0 0 0 0 0.0144 3.9279 3.0066 O 0 0 0 0 0 0 0.1524 4.3792 0.6677 C 0 0 0 0 0 0 0.4799 3.8584 -0.5368 C 0 0 0 0 0 0 0.9427 2.5512 -0.6762 N 0 0 0 0 0 0 0.4040 4.5225 -1.7410 N 0 0 0 0 0 0 5.8882 -5.3969 2.5938 H 0 0 0 0 0 0 6.9298 -6.3618 1.5523 H 0 0 0 0 0 0 7.1268 -4.6179 1.6127 H 0 0 0 0 0 0 5.9507 -5.2968 -0.4590 H 0 0 0 0 0 0 4.9332 -7.4023 0.4354 H 0 0 0 0 0 0 3.7683 -6.4538 1.3517 H 0 0 0 0 0 0 3.7470 -6.4310 -0.4100 H 0 0 0 0 0 0 5.4111 -3.1231 0.6910 H 0 0 0 0 0 0 4.0261 -3.8787 1.4364 H 0 0 0 0 0 0 3.0319 -4.2879 -0.8433 H 0 0 0 0 0 0 4.4607 -3.5997 -1.5918 H 0 0 0 0 0 0 3.4009 -1.7181 0.2719 H 0 0 0 0 0 0 1.0177 -0.1296 -1.8101 H 0 0 0 0 0 0 2.6587 0.4611 -1.6491 H 0 0 0 0 0 0 -0.2047 5.3937 0.7638 H 0 0 0 0 0 0 0.6329 4.0573 -2.6079 H 0 0 0 0 0 0 0.0536 5.4662 -1.8242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03449523 > -37.1321 > 0.000122034 > 1 > ZINC03449523-964 $$$$ ZINC03449523 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 6.7659 -5.2419 0.6526 C 0 0 0 0 0 0 5.2836 -5.2852 0.2505 C 0 0 0 0 0 0 4.5251 -6.3023 1.1201 C 0 0 0 0 0 0 4.6619 -3.8750 0.3109 C 0 0 0 0 0 0 3.2617 -3.7786 -0.3224 C 0 0 0 0 0 0 2.7515 -2.4141 -0.2720 N 0 0 0 0 0 0 2.9871 -1.4625 -1.1847 C 0 0 0 0 0 0 3.6791 -1.6576 -2.1805 O 0 0 0 0 0 0 2.3619 -0.0899 -0.9544 C 0 0 0 0 0 0 1.3612 0.0430 0.5648 S 0 0 0 0 0 0 0.8304 1.7390 0.4920 C 0 0 0 0 0 0 0.0788 2.1347 1.5075 N 0 0 0 0 0 0 -1.3684 4.7457 2.4300 H 0 0 0 0 0 0 -0.3384 3.4044 1.4844 C 0 0 0 0 0 0 -1.1130 3.8435 2.5139 O 0 0 0 0 0 0 0.0023 4.2732 0.4379 C 0 0 0 0 0 0 0.8007 3.7284 -0.5718 C 0 0 0 0 0 0 1.2184 2.4639 -0.5524 N 0 0 0 0 0 0 1.1900 4.4552 -1.6189 N 0 0 0 0 0 0 6.8903 -4.9009 1.6810 H 0 0 0 0 0 0 7.2267 -6.2269 0.5711 H 0 0 0 0 0 0 7.3301 -4.5661 0.0086 H 0 0 0 0 0 0 5.2405 -5.6283 -0.7846 H 0 0 0 0 0 0 5.0025 -7.2821 1.0825 H 0 0 0 0 0 0 4.4961 -5.9901 2.1646 H 0 0 0 0 0 0 3.4978 -6.4381 0.7831 H 0 0 0 0 0 0 5.3206 -3.1807 -0.2141 H 0 0 0 0 0 0 4.6263 -3.5310 1.3455 H 0 0 0 0 0 0 2.5558 -4.4171 0.2078 H 0 0 0 0 0 0 3.2862 -4.1320 -1.3553 H 0 0 0 0 0 0 2.1650 -2.1475 0.5074 H 0 0 0 0 0 0 1.7384 0.1513 -1.8156 H 0 0 0 0 0 0 3.1630 0.6488 -0.9203 H 0 0 0 0 0 0 -0.3277 5.2995 0.4073 H 0 0 0 0 0 0 1.7660 4.0303 -2.3301 H 0 0 0 0 0 0 0.9366 5.4218 -1.7429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03449523 > -162.351 > 0.000150975 > 1 > ZINC03449523-965 $$$$ ZINC03450652 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -6.6228 -0.5192 -0.7904 C 0 0 0 0 0 0 -5.3610 -0.4912 -1.4418 O 0 0 0 0 0 0 -4.2609 -0.0973 -0.7118 C 0 0 0 0 0 0 -4.3038 0.2832 0.6503 C 0 0 0 0 0 0 -3.1284 0.6721 1.3180 C 0 0 0 0 0 0 -1.8906 0.6869 0.6344 C 0 0 0 0 0 0 -1.8322 0.3098 -0.7249 C 0 0 0 0 0 0 -3.0240 -0.0796 -1.3849 C 0 0 0 0 0 0 -0.5908 0.3471 -1.3318 O 0 0 0 0 0 0 -0.5013 -0.0270 -2.6993 C 0 0 0 0 0 0 -0.6554 1.0631 1.2221 N 0 0 0 0 0 0 -0.3507 1.4687 2.4660 C 0 0 0 0 0 0 -1.1638 1.5911 3.3792 O 0 0 0 0 0 0 1.1229 1.7940 2.7330 C 0 0 0 0 0 0 1.8978 1.5891 1.5526 O 0 0 0 0 0 0 3.2125 1.8203 1.5838 C 0 0 0 0 0 0 3.8456 2.2068 2.5654 O 0 0 0 0 0 0 3.8764 1.5485 0.2344 C 0 0 0 0 0 0 5.3928 1.8053 0.2355 C 0 0 0 0 0 0 6.0245 1.5225 -1.1338 C 0 0 0 0 0 0 7.4585 1.7727 -1.1070 N 0 0 0 0 0 0 8.2390 1.6009 -2.1740 C 0 0 0 0 0 0 7.8474 1.2237 -3.2666 O 0 0 0 0 0 0 9.5097 1.8782 -1.9552 N 0 0 0 0 0 0 -7.3849 -0.8490 -1.4964 H 0 0 0 0 0 0 -6.6242 -1.2190 0.0464 H 0 0 0 0 0 0 -6.9101 0.4712 -0.4347 H 0 0 0 0 0 0 -5.2263 0.2865 1.2100 H 0 0 0 0 0 0 -3.2073 0.9543 2.3562 H 0 0 0 0 0 0 -3.0213 -0.3745 -2.4224 H 0 0 0 0 0 0 0.5347 0.0547 -3.0279 H 0 0 0 0 0 0 -0.8140 -1.0610 -2.8514 H 0 0 0 0 0 0 -1.0999 0.6292 -3.3326 H 0 0 0 0 0 0 0.1334 1.0170 0.5914 H 0 0 0 0 0 0 1.1992 2.8307 3.0661 H 0 0 0 0 0 0 1.4824 1.1563 3.5427 H 0 0 0 0 0 0 3.6758 0.5134 -0.0422 H 0 0 0 0 0 0 3.3945 2.1760 -0.5155 H 0 0 0 0 0 0 5.5841 2.8410 0.5219 H 0 0 0 0 0 0 5.8652 1.1796 0.9948 H 0 0 0 0 0 0 5.8485 0.4856 -1.4274 H 0 0 0 0 0 0 5.5669 2.1501 -1.9012 H 0 0 0 0 0 0 7.8544 2.0870 -0.2379 H 0 0 0 0 0 0 9.8604 2.1899 -1.0684 H 0 0 0 0 0 0 10.1196 1.7557 -2.7480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 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 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03450652 > -73.6536 > 6.08526e-05 > 1 > ZINC03450652-966 $$$$ ZINC03450854 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1242 1.4681 -1.5831 C 0 0 0 0 0 0 2.5217 0.7521 -0.3613 C 0 0 1 0 0 0 2.4393 -0.3170 -0.5700 H 0 0 0 0 0 0 3.4492 0.8827 0.8572 C 0 0 0 0 0 0 4.6102 0.4951 0.8142 O 0 0 0 0 0 0 2.9597 1.4338 1.9626 N 0 0 0 0 0 0 1.2428 1.3094 -0.0398 O 0 0 0 0 0 0 0.1364 0.8802 -0.6648 C 0 0 0 0 0 0 0.0904 0.0045 -1.5269 O 0 0 0 0 0 0 -1.1166 1.5992 -0.1752 C 0 0 0 0 0 0 -2.3520 1.3144 -1.0483 C 0 0 0 0 0 0 -3.5788 2.0294 -0.5313 C 0 0 0 0 0 0 -4.1828 1.3464 0.5255 N 0 0 0 0 0 0 -3.8102 0.4680 0.8420 H 0 0 0 0 0 0 -5.2699 1.8086 1.1590 C 0 0 0 0 0 0 -5.7899 1.2028 2.0937 O 0 0 0 0 0 0 -5.8026 3.1180 0.6495 C 0 0 0 0 0 0 -6.9445 3.7203 1.2182 C 0 0 0 0 0 0 -7.4151 4.9483 0.7137 C 0 0 0 0 0 0 -6.7451 5.5720 -0.3569 C 0 0 0 0 0 0 -5.6045 4.9716 -0.9257 C 0 0 0 0 0 0 -5.1243 3.7426 -0.4291 C 0 0 0 0 0 0 -3.9828 3.1646 -1.0128 N 0 0 0 0 0 0 3.2302 2.5381 -1.4032 H 0 0 0 0 0 0 4.1124 1.0720 -1.8209 H 0 0 0 0 0 0 2.5001 1.3347 -2.4665 H 0 0 0 0 0 0 2.0067 1.7606 1.9530 H 0 0 0 0 0 0 3.5609 1.5290 2.7643 H 0 0 0 0 0 0 -1.3021 1.2959 0.8550 H 0 0 0 0 0 0 -0.9154 2.6709 -0.1602 H 0 0 0 0 0 0 -2.1665 1.6271 -2.0775 H 0 0 0 0 0 0 -2.5480 0.2416 -1.0916 H 0 0 0 0 0 0 -7.4576 3.2395 2.0394 H 0 0 0 0 0 0 -8.2900 5.4106 1.1477 H 0 0 0 0 0 0 -7.1066 6.5134 -0.7442 H 0 0 0 0 0 0 -5.0977 5.4576 -1.7470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 M END > ZINC03450854 > 2_S_7_4_1_3 > -66.1731 > 0.00015391 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03450854-967 $$$$ ZINC03450854 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1423 1.6810 -1.4783 C 0 0 0 0 0 0 2.4909 0.8556 -0.3545 C 0 0 1 0 0 0 2.4343 -0.1921 -0.6581 H 0 0 0 0 0 0 3.3486 0.8879 0.9210 C 0 0 0 0 0 0 4.5429 0.6165 0.8912 O 0 0 0 0 0 0 2.7585 1.2221 2.0635 N 0 0 0 0 0 0 1.1917 1.3753 -0.0552 O 0 0 0 0 0 0 0.1159 0.9681 -0.7466 C 0 0 0 0 0 0 0.1210 0.1475 -1.6633 O 0 0 0 0 0 0 -1.1586 1.6494 -0.2701 C 0 0 0 0 0 0 -2.4155 1.1263 -0.9751 C 0 0 0 0 0 0 -3.6450 1.8276 -0.4521 C 0 0 0 0 0 0 -4.2070 1.3108 0.6316 N 0 0 0 0 0 0 -6.6744 1.8238 2.4401 H 0 0 0 0 0 0 -5.2646 1.9537 1.1410 C 0 0 0 0 0 0 -5.8554 1.4079 2.2411 O 0 0 0 0 0 0 -5.7521 3.1439 0.5682 C 0 0 0 0 0 0 -6.8605 3.8581 1.0809 C 0 0 0 0 0 0 -7.2813 5.0436 0.4480 C 0 0 0 0 0 0 -6.5985 5.5148 -0.6884 C 0 0 0 0 0 0 -5.4940 4.7993 -1.1883 C 0 0 0 0 0 0 -5.0567 3.6117 -0.5729 C 0 0 0 0 0 0 -3.9990 2.9488 -1.0649 N 0 0 0 0 0 0 3.2321 2.7306 -1.1976 H 0 0 0 0 0 0 4.1428 1.3112 -1.7065 H 0 0 0 0 0 0 2.5580 1.6260 -2.3965 H 0 0 0 0 0 0 1.7786 1.4580 2.0431 H 0 0 0 0 0 0 3.3080 1.2480 2.9061 H 0 0 0 0 0 0 -1.2570 1.4993 0.8048 H 0 0 0 0 0 0 -1.0666 2.7224 -0.4371 H 0 0 0 0 0 0 -2.3431 1.2801 -2.0529 H 0 0 0 0 0 0 -2.5220 0.0513 -0.8213 H 0 0 0 0 0 0 -7.3936 3.5194 1.9553 H 0 0 0 0 0 0 -8.1284 5.5961 0.8341 H 0 0 0 0 0 0 -6.9192 6.4245 -1.1757 H 0 0 0 0 0 0 -4.9623 5.1523 -2.0582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 M END > ZINC03450854 > 2_S_7_4_1_3 > -157.521 > 9.62087e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03450854-968 $$$$ ZINC03450857 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8853 9.0923 1.5520 C 0 0 0 0 0 0 5.1494 8.2203 0.3117 C 0 0 2 0 0 0 6.0282 7.5954 0.4863 H 0 0 0 0 0 0 5.4791 9.0957 -0.9079 C 0 0 0 0 0 0 6.4116 9.8893 -0.8846 O 0 0 0 0 0 0 4.7207 8.9735 -1.9919 N 0 0 0 0 0 0 4.0021 7.4165 0.0162 O 0 0 0 0 0 0 3.8173 6.2405 0.6341 C 0 0 0 0 0 0 4.5695 5.7393 1.4678 O 0 0 0 0 0 0 2.5399 5.5442 0.1757 C 0 0 0 0 0 0 2.1725 4.3294 1.0469 C 0 0 0 0 0 0 0.9112 3.6539 0.5609 C 0 0 0 0 0 0 1.1513 2.7960 -0.5136 N 0 0 0 0 0 0 2.0856 2.6651 -0.8606 H 0 0 0 0 0 0 0.1748 2.1109 -1.1251 C 0 0 0 0 0 0 0.3959 1.3633 -2.0755 O 0 0 0 0 0 0 -1.2052 2.3250 -0.5704 C 0 0 0 0 0 0 -2.3278 1.6646 -1.1123 C 0 0 0 0 0 0 -3.6061 1.8899 -0.5656 C 0 0 0 0 0 0 -3.7610 2.7735 0.5204 C 0 0 0 0 0 0 -2.6406 3.4339 1.0624 C 0 0 0 0 0 0 -1.3562 3.2162 0.5235 C 0 0 0 0 0 0 -0.2541 3.8887 1.0812 N 0 0 0 0 0 0 5.7420 9.7313 1.7707 H 0 0 0 0 0 0 4.0189 9.7376 1.4060 H 0 0 0 0 0 0 4.7044 8.4790 2.4345 H 0 0 0 0 0 0 3.9492 8.3261 -1.9658 H 0 0 0 0 0 0 4.9250 9.5465 -2.7939 H 0 0 0 0 0 0 2.6719 5.2404 -0.8626 H 0 0 0 0 0 0 1.7262 6.2701 0.1939 H 0 0 0 0 0 0 2.0324 4.6382 2.0844 H 0 0 0 0 0 0 2.9908 3.6073 1.0569 H 0 0 0 0 0 0 -2.2066 0.9862 -1.9453 H 0 0 0 0 0 0 -4.4670 1.3843 -0.9790 H 0 0 0 0 0 0 -4.7414 2.9457 0.9400 H 0 0 0 0 0 0 -2.7696 4.1095 1.8958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 M END > ZINC03450857 > 2_R_7_4_1_3 > -66.1731 > 6.76175e-05 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC03450857-969 $$$$ ZINC03450857 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.7080 9.2453 1.2808 C 0 0 0 0 0 0 5.0514 8.2425 0.1651 C 0 0 2 0 0 0 5.9237 7.6546 0.4596 H 0 0 0 0 0 0 5.4421 8.9721 -1.1305 C 0 0 0 0 0 0 6.2946 9.8520 -1.1324 O 0 0 0 0 0 0 4.8262 8.6237 -2.2549 N 0 0 0 0 0 0 3.9266 7.3977 -0.0974 O 0 0 0 0 0 0 3.7307 6.2779 0.6159 C 0 0 0 0 0 0 4.4538 5.8703 1.5240 O 0 0 0 0 0 0 2.4769 5.5354 0.1773 C 0 0 0 0 0 0 2.2863 4.2009 0.9074 C 0 0 0 0 0 0 1.0378 3.5065 0.4214 C 0 0 0 0 0 0 1.1649 2.7409 -0.6534 N 0 0 0 0 0 0 -0.5924 0.8710 -2.3962 H 0 0 0 0 0 0 0.0558 2.1633 -1.1305 C 0 0 0 0 0 0 0.1923 1.3578 -2.2214 O 0 0 0 0 0 0 -1.2022 2.3740 -0.5343 C 0 0 0 0 0 0 -2.3985 1.7899 -1.0128 C 0 0 0 0 0 0 -3.6166 2.0560 -0.3581 C 0 0 0 0 0 0 -3.6408 2.9020 0.7660 C 0 0 0 0 0 0 -2.4456 3.4818 1.2317 C 0 0 0 0 0 0 -1.2169 3.2289 0.5941 C 0 0 0 0 0 0 -0.0910 3.7960 1.0537 N 0 0 0 0 0 0 5.5480 9.9116 1.4810 H 0 0 0 0 0 0 3.8518 9.8628 1.0085 H 0 0 0 0 0 0 4.4710 8.7318 2.2124 H 0 0 0 0 0 0 4.1164 7.9093 -2.2084 H 0 0 0 0 0 0 5.0715 9.0934 -3.1103 H 0 0 0 0 0 0 2.5314 5.3566 -0.8963 H 0 0 0 0 0 0 1.6114 6.1740 0.3526 H 0 0 0 0 0 0 2.2152 4.3594 1.9846 H 0 0 0 0 0 0 3.1463 3.5490 0.7456 H 0 0 0 0 0 0 -2.4044 1.1449 -1.8773 H 0 0 0 0 0 0 -4.5366 1.6133 -0.7180 H 0 0 0 0 0 0 -4.5744 3.1080 1.2699 H 0 0 0 0 0 0 -2.4529 4.1330 2.0919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 M END > ZINC03450857 > 2_R_7_4_1_3 > -157.521 > 0.000112181 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC03450857-970 $$$$ ZINC03451477 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.6255 6.0304 -2.7362 C 0 0 0 0 0 0 2.6037 6.0230 -1.6086 C 0 0 0 0 0 0 2.4358 7.0234 -0.9181 O 0 0 0 0 0 0 1.9176 4.8926 -1.4215 N 0 0 0 0 0 0 0.9024 4.7299 -0.3936 C 0 0 0 0 0 0 0.4299 3.3157 -0.3225 C 0 0 0 0 0 0 1.0663 2.1060 -0.3551 C 0 0 0 0 0 0 0.0476 1.1171 -0.2611 C 0 0 0 0 0 0 -1.1419 1.7881 -0.1795 C 0 0 0 0 0 0 -0.9163 3.1343 -0.2186 O 0 0 0 0 0 0 -2.5092 1.2889 -0.0663 C 0 0 0 0 0 0 -2.7523 0.0817 -0.0360 O 0 0 0 0 0 0 -3.6274 2.3273 0.0122 C 0 0 0 0 0 0 -5.2858 1.5917 0.1337 S 0 0 0 0 0 0 -6.2778 3.1005 0.1923 C 0 0 0 0 0 0 -7.6347 2.7902 0.2887 N 0 0 0 0 0 0 -7.9188 1.8252 0.3156 H 0 0 0 0 0 0 -8.6151 3.7135 0.3497 C 0 0 0 0 0 0 -9.7930 3.3756 0.4333 O 0 0 0 0 0 0 -8.1501 5.1005 0.3076 C 0 0 0 0 0 0 -6.8251 5.3557 0.2141 C 0 0 0 0 0 0 -5.8774 4.3350 0.1556 N 0 0 0 0 0 0 -6.2560 6.6092 0.1661 N 0 0 0 0 0 0 3.1413 5.8409 -3.6940 H 0 0 0 0 0 0 4.1201 7.0007 -2.7919 H 0 0 0 0 0 0 4.3880 5.2701 -2.5681 H 0 0 0 0 0 0 2.0902 4.1067 -2.0278 H 0 0 0 0 0 0 0.0670 5.3995 -0.6055 H 0 0 0 0 0 0 1.3072 5.0292 0.5749 H 0 0 0 0 0 0 2.1331 1.9516 -0.4312 H 0 0 0 0 0 0 0.1599 0.0418 -0.2517 H 0 0 0 0 0 0 -3.4558 2.9665 0.8780 H 0 0 0 0 0 0 -3.5826 2.9620 -0.8726 H 0 0 0 0 0 0 -8.8753 5.8993 0.3522 H 0 0 0 0 0 0 -6.8014 7.4585 0.2083 H 0 0 0 0 0 0 -5.2552 6.7288 0.1061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03451477 > -48.4417 > 0.000123576 > 1 > ZINC03451477-971 $$$$ ZINC03451477 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.4789 6.0966 -2.7579 C 0 0 0 0 0 0 2.4637 6.0840 -1.6246 C 0 0 0 0 0 0 2.2654 7.0958 -0.9590 O 0 0 0 0 0 0 1.8172 4.9362 -1.4047 N 0 0 0 0 0 0 0.8133 4.7655 -0.3673 C 0 0 0 0 0 0 0.3645 3.3446 -0.2822 C 0 0 0 0 0 0 1.0214 2.1456 -0.2939 C 0 0 0 0 0 0 0.0182 1.1411 -0.1983 C 0 0 0 0 0 0 -1.1833 1.7927 -0.1368 C 0 0 0 0 0 0 -0.9793 3.1421 -0.1894 O 0 0 0 0 0 0 -2.5432 1.2705 -0.0321 C 0 0 0 0 0 0 -2.7624 0.0592 0.0096 O 0 0 0 0 0 0 -3.6770 2.2904 0.0242 C 0 0 0 0 0 0 -5.3310 1.5358 0.1129 S 0 0 0 0 0 0 -6.3519 2.9873 0.1668 C 0 0 0 0 0 0 -7.6549 2.7627 0.2334 N 0 0 0 0 0 0 -10.2876 4.4404 0.3729 H 0 0 0 0 0 0 -8.4479 3.8373 0.2754 C 0 0 0 0 0 0 -9.7931 3.6402 0.3441 O 0 0 0 0 0 0 -7.9264 5.1386 0.2501 C 0 0 0 0 0 0 -6.5342 5.2368 0.1785 C 0 0 0 0 0 0 -5.7392 4.1684 0.1362 N 0 0 0 0 0 0 -5.9224 6.4207 0.1480 N 0 0 0 0 0 0 2.9967 5.8655 -3.7076 H 0 0 0 0 0 0 3.9398 7.0814 -2.8419 H 0 0 0 0 0 0 4.2677 5.3672 -2.5746 H 0 0 0 0 0 0 2.0121 4.1410 -1.9918 H 0 0 0 0 0 0 -0.0350 5.4195 -0.5768 H 0 0 0 0 0 0 1.2217 5.0788 0.5952 H 0 0 0 0 0 0 2.0912 2.0078 -0.3580 H 0 0 0 0 0 0 0.1471 0.0679 -0.1750 H 0 0 0 0 0 0 -3.5298 2.9297 0.8942 H 0 0 0 0 0 0 -3.6227 2.9254 -0.8596 H 0 0 0 0 0 0 -8.5557 6.0139 0.2831 H 0 0 0 0 0 0 -6.4197 7.2956 0.1885 H 0 0 0 0 0 0 -4.9156 6.4607 0.1070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03451477 > -168.666 > 8.54378e-05 > 1 > ZINC03451477-972 $$$$ ZINC03455781 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.5596 5.6628 -1.6871 C 0 0 0 0 0 0 0.6835 4.1336 -1.6301 C 0 0 0 0 0 0 0.9908 3.6436 -0.2039 C 0 0 0 0 0 0 1.0745 2.1081 -0.1372 C 0 0 0 0 0 0 -0.4792 1.9116 -2.0544 C 0 0 0 0 0 0 -0.5912 3.4433 -2.1467 C 0 0 0 0 0 0 -0.2393 0.0125 -0.4648 C 0 0 0 0 0 0 -1.6041 -0.3131 0.1335 C 0 0 0 0 0 0 -2.3059 0.6402 0.4672 O 0 0 0 0 0 0 -1.9454 -1.6086 0.2457 N 0 0 0 0 0 0 -3.1592 -2.1650 0.7376 C 0 0 0 0 0 0 -4.0441 -1.4770 1.6072 C 0 0 0 0 0 0 -5.2282 -2.0973 2.0541 C 0 0 0 0 0 0 -5.5298 -3.4077 1.6401 C 0 0 0 0 0 0 -4.6487 -4.1098 0.7984 C 0 0 0 0 0 0 -3.4647 -3.4899 0.3512 C 0 0 0 0 0 0 -7.0340 -4.2056 2.1936 S 0 0 0 0 0 0 -7.6070 -3.4082 3.2850 O 0 0 0 0 0 0 -7.8302 -4.5976 1.0249 O 0 0 0 0 0 0 -6.4631 -5.6392 2.9036 N 0 0 0 0 0 0 1.4761 6.1482 -1.3480 H 0 0 0 0 0 0 0.3717 6.0079 -2.7051 H 0 0 0 0 0 0 -0.2560 6.0282 -1.0614 H 0 0 0 0 0 0 1.5156 3.8505 -2.2785 H 0 0 0 0 0 0 0.2241 4.0026 0.4858 H 0 0 0 0 0 0 1.9314 4.0764 0.1426 H 0 0 0 0 0 0 1.2313 1.8050 0.8996 H 0 0 0 0 0 0 1.9370 1.7544 -0.7053 H 0 0 0 0 0 0 0.2932 1.5525 -2.7371 H 0 0 0 0 0 0 -1.4206 1.4625 -2.3768 H 0 0 0 0 0 0 -1.4583 3.7858 -1.5782 H 0 0 0 0 0 0 -0.7779 3.7344 -3.1823 H 0 0 0 0 0 0 -0.0847 -0.5301 -1.3990 H 0 0 0 0 0 0 0.5220 -0.3286 0.2388 H 0 0 0 0 0 0 -1.2932 -2.2885 -0.1165 H 0 0 0 0 0 0 -3.8425 -0.4743 1.9529 H 0 0 0 0 0 0 -5.9100 -1.5735 2.7092 H 0 0 0 0 0 0 -4.8984 -5.1180 0.4984 H 0 0 0 0 0 0 -2.8068 -4.0460 -0.3011 H 0 0 0 0 0 0 -6.1192 -5.4240 3.8368 H 0 0 0 0 0 0 -7.2428 -6.2921 2.9595 H 0 0 0 0 0 0 -0.1642 1.4816 -0.6666 N 0 3 0 0 0 0 -0.9445 1.7978 -0.0909 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 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 27 1 0 0 0 4 28 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 42 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03455781 > -3.1701 > 0.000111615 > 1 > ZINC03455781-973 $$$$ ZINC03457131 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.3636 -0.8219 -5.1783 C 0 0 0 0 0 0 -5.5224 -2.3383 -3.2348 C 0 0 0 0 0 0 -6.4859 -2.9356 -2.1919 C 0 0 0 0 0 0 -7.1134 -1.8663 -1.3972 N 0 0 0 0 0 0 -7.7435 -0.7862 -2.1781 C 0 0 0 0 0 0 -6.7689 -0.2324 -3.2359 C 0 0 0 0 0 0 -6.5805 -1.5730 0.2290 S 0 0 0 0 0 0 -6.3176 -2.8875 0.8271 O 0 0 0 0 0 0 -7.5377 -0.6323 0.8233 O 0 0 0 0 0 0 -5.0187 -0.7297 -0.0035 C 0 0 0 0 0 0 -5.0082 0.6599 -0.2265 C 0 0 0 0 0 0 -3.7903 1.3083 -0.5106 C 0 0 0 0 0 0 -2.5809 0.5778 -0.5403 C 0 0 0 0 0 0 -2.5990 -0.8135 -0.2818 C 0 0 0 0 0 0 -3.8187 -1.4677 -0.0124 C 0 0 0 0 0 0 -1.3058 1.2792 -0.9058 C 0 0 0 0 0 0 -1.2979 2.1237 -1.7996 O 0 0 0 0 0 0 -0.2231 0.9472 -0.1914 N 0 0 0 0 0 0 1.0125 1.5297 -0.4688 N 0 0 0 0 0 0 -5.0198 -1.6402 -5.8133 H 0 0 0 0 0 0 -5.9165 -0.1269 -5.8126 H 0 0 0 0 0 0 -4.4841 -0.3006 -4.7951 H 0 0 0 0 0 0 -4.6591 -1.8867 -2.7430 H 0 0 0 0 0 0 -5.1347 -3.1414 -3.8644 H 0 0 0 0 0 0 -5.9575 -3.6322 -1.5378 H 0 0 0 0 0 0 -7.2702 -3.5202 -2.6757 H 0 0 0 0 0 0 -8.6451 -1.1788 -2.6514 H 0 0 0 0 0 0 -8.0829 0.0130 -1.5161 H 0 0 0 0 0 0 -5.9558 0.3169 -2.7604 H 0 0 0 0 0 0 -7.2969 0.4866 -3.8653 H 0 0 0 0 0 0 -5.9334 1.2178 -0.1900 H 0 0 0 0 0 0 -3.7776 2.3737 -0.7025 H 0 0 0 0 0 0 -1.6835 -1.3892 -0.3085 H 0 0 0 0 0 0 -3.8411 -2.5316 0.1799 H 0 0 0 0 0 0 -0.2850 0.2822 0.5661 H 0 0 0 0 0 0 0.9451 1.9945 -1.3758 H 0 0 0 0 0 0 1.2117 2.2499 0.2241 H 0 0 0 0 0 0 -6.2149 -1.3266 -4.0745 N 0 3 0 0 0 0 -7.0060 -1.7945 -4.4961 H 0 0 0 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 38 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 7 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 6 38 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03457131 > 20.272 > 0.000111298 > 1 > ZINC03457131-974 $$$$ ZINC03459001 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.5946 7.5606 -0.8372 C 0 0 0 0 0 0 -1.0665 7.5924 -0.9907 C 0 0 1 0 0 0 -0.8130 8.3292 -1.7560 H 0 0 0 0 0 0 -0.3625 7.9959 0.3124 C 0 0 0 0 0 0 -0.5081 6.9404 1.2538 O 0 0 0 0 0 0 0.1103 7.2291 2.4957 C 0 0 0 0 0 0 -0.5749 6.2799 -1.3828 N 0 0 0 0 0 0 -0.3190 5.8674 -2.6294 C 0 0 0 0 0 0 -0.4984 6.5785 -3.6143 O 0 0 0 0 0 0 0.2073 4.4437 -2.8001 C 0 0 0 0 0 0 1.0793 3.7910 -1.3353 S 0 0 0 0 0 0 1.4937 2.1848 -1.9485 C 0 0 0 0 0 0 1.1233 1.6902 -3.1249 N 0 0 0 0 0 0 1.6312 0.4001 -3.1357 N 0 0 0 0 0 0 2.2658 0.1300 -2.0322 N 0 0 0 0 0 0 2.2048 1.2564 -1.2868 N 0 0 0 0 0 0 2.7462 1.4029 0.0123 C 0 0 0 0 0 0 3.6106 2.4759 0.3286 C 0 0 0 0 0 0 4.1520 2.5938 1.6239 C 0 0 0 0 0 0 3.8398 1.6334 2.6064 C 0 0 0 0 0 0 2.9924 0.5547 2.2921 C 0 0 0 0 0 0 2.4513 0.4357 0.9973 C 0 0 0 0 0 0 4.3558 1.7351 3.8629 O 0 0 0 0 0 0 -2.9040 6.8425 -0.0769 H 0 0 0 0 0 0 -2.9791 8.5381 -0.5459 H 0 0 0 0 0 0 -3.0768 7.2846 -1.7756 H 0 0 0 0 0 0 0.6971 8.1753 0.1210 H 0 0 0 0 0 0 -0.7840 8.9241 0.7021 H 0 0 0 0 0 0 1.1827 7.3888 2.3758 H 0 0 0 0 0 0 -0.3267 8.1152 2.9582 H 0 0 0 0 0 0 -0.0298 6.3908 3.1784 H 0 0 0 0 0 0 -0.3628 5.6468 -0.6229 H 0 0 0 0 0 0 0.8810 4.4227 -3.6578 H 0 0 0 0 0 0 -0.6372 3.7971 -3.0402 H 0 0 0 0 0 0 3.8641 3.2115 -0.4210 H 0 0 0 0 0 0 4.8069 3.4223 1.8501 H 0 0 0 0 0 0 2.7601 -0.1853 3.0446 H 0 0 0 0 0 0 1.8076 -0.3996 0.7608 H 0 0 0 0 0 0 4.9362 2.4699 3.9878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 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 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03459001 > 2_S_7_4_1_3 > -10.3555 > 9.59909e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03459001-975 $$$$ ZINC03471643 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.1029 2.6072 0.9004 C 0 0 0 0 0 0 -2.8087 3.3090 1.3451 C 0 0 0 0 0 0 -2.9940 3.9370 2.7346 C 0 0 0 0 0 0 -1.5926 2.3618 1.3352 C 0 0 0 0 0 0 -1.1826 1.8859 -0.0730 C 0 0 0 0 0 0 0.0180 1.0451 -0.0343 N 0 0 0 0 0 0 1.2804 1.5274 -0.1497 C 0 0 0 0 0 0 1.6425 2.6936 -0.3010 O 0 0 0 0 0 0 2.1865 0.3562 -0.0576 C 0 0 0 0 0 0 3.5868 0.2834 -0.1123 C 0 0 0 0 0 0 4.1685 -1.0024 0.0098 C 0 0 0 0 0 0 3.3618 -2.1695 0.1797 C 0 0 0 0 0 0 1.9469 -2.0442 0.2321 C 0 0 0 0 0 0 1.4029 -0.7552 0.1073 C 0 0 0 0 0 0 -0.0104 -0.3023 0.1217 C 0 0 0 0 0 0 -0.9900 -1.0351 0.2512 O 0 0 0 0 0 0 3.9646 -3.5283 0.3101 C 0 0 0 0 0 0 3.3072 -4.5436 0.5378 O 0 0 0 0 0 0 5.2969 -3.5300 0.1425 O 0 0 0 0 0 0 6.0132 -4.7559 0.2650 C 0 0 0 0 0 0 7.4944 -4.5186 -0.0380 C 0 0 0 0 0 0 8.3383 -5.3567 0.2508 O 0 0 0 0 0 0 7.8412 -3.3805 -0.6315 N 0 0 0 0 0 0 -4.9548 3.2861 0.9518 H 0 0 0 0 0 0 -4.0411 2.2552 -0.1290 H 0 0 0 0 0 0 -4.3277 1.7478 1.5332 H 0 0 0 0 0 0 -2.6106 4.1239 0.6467 H 0 0 0 0 0 0 -2.1037 4.4863 3.0429 H 0 0 0 0 0 0 -3.8272 4.6405 2.7422 H 0 0 0 0 0 0 -3.1944 3.1777 3.4915 H 0 0 0 0 0 0 -1.7961 1.5007 1.9742 H 0 0 0 0 0 0 -0.7438 2.8790 1.7863 H 0 0 0 0 0 0 -1.0064 2.7476 -0.7197 H 0 0 0 0 0 0 -1.9944 1.3247 -0.5376 H 0 0 0 0 0 0 4.1868 1.1741 -0.2388 H 0 0 0 0 0 0 5.2454 -1.0790 -0.0212 H 0 0 0 0 0 0 1.3017 -2.9032 0.3627 H 0 0 0 0 0 0 5.9140 -5.1574 1.2753 H 0 0 0 0 0 0 5.6297 -5.5035 -0.4319 H 0 0 0 0 0 0 7.1231 -2.7090 -0.8508 H 0 0 0 0 0 0 8.8142 -3.2199 -0.8355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03471643 > 2.3097 > 5.11387e-05 > 1 > ZINC03471643-976 $$$$ ZINC03478668 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.9279 -2.8776 -1.4312 C 0 0 0 0 0 0 -2.5756 -2.4673 0.0097 C 0 0 1 0 0 0 -3.3977 -1.8865 0.4334 H 0 0 0 0 0 0 -2.4135 -3.6976 0.9164 C 0 0 0 0 0 0 -3.2273 -4.6126 0.8987 O 0 0 0 0 0 0 -1.3625 -3.7458 1.7281 N 0 0 0 0 0 0 -1.3527 -1.7257 0.0144 O 0 0 0 0 0 0 -1.3539 -0.3866 -0.1359 C 0 0 0 0 0 0 -2.3746 0.2897 -0.2525 O 0 0 0 0 0 0 0.0185 0.1952 -0.1290 C 0 0 0 0 0 0 1.1780 -0.6078 -0.0342 C 0 0 0 0 0 0 2.4583 -0.0210 -0.0262 C 0 0 0 0 0 0 2.6183 1.3855 -0.1167 C 0 0 0 0 0 0 1.4522 2.1882 -0.2173 C 0 0 0 0 0 0 0.1728 1.5950 -0.2246 C 0 0 0 0 0 0 1.5238 3.9904 -0.3527 S 0 0 0 0 0 0 2.7738 4.4002 -1.0093 O 0 0 0 0 0 0 0.2294 4.4681 -0.8628 O 0 0 0 0 0 0 1.6162 4.5121 1.2922 N 0 0 0 0 0 0 0.4470 4.4580 2.1718 C 0 0 0 0 0 0 1.0102 4.1255 3.5564 C 0 0 0 0 0 0 2.4432 4.6512 3.5037 C 0 0 0 0 0 0 2.8605 4.4061 2.0533 C 0 0 0 0 0 0 3.8564 1.9923 -0.0886 O 0 0 0 0 0 0 5.0151 1.1935 -0.2752 C 0 0 0 0 0 0 -2.1408 -3.4891 -1.8732 H 0 0 0 0 0 0 -3.8522 -3.4561 -1.4594 H 0 0 0 0 0 0 -3.0726 -2.0035 -2.0658 H 0 0 0 0 0 0 -0.7010 -2.9869 1.7108 H 0 0 0 0 0 0 -1.2525 -4.5496 2.3245 H 0 0 0 0 0 0 1.1033 -1.6840 0.0284 H 0 0 0 0 0 0 3.3101 -0.6785 0.0556 H 0 0 0 0 0 0 -0.6972 2.2318 -0.3078 H 0 0 0 0 0 0 -0.0447 5.4317 2.1592 H 0 0 0 0 0 0 -0.2733 3.7137 1.8300 H 0 0 0 0 0 0 1.0190 3.0443 3.7003 H 0 0 0 0 0 0 0.4264 4.5667 4.3649 H 0 0 0 0 0 0 3.1033 4.1639 4.2218 H 0 0 0 0 0 0 2.4522 5.7222 3.7117 H 0 0 0 0 0 0 3.2746 3.4051 1.9382 H 0 0 0 0 0 0 3.5979 5.1237 1.6903 H 0 0 0 0 0 0 5.8850 1.8435 -0.3689 H 0 0 0 0 0 0 5.1869 0.5359 0.5776 H 0 0 0 0 0 0 4.9502 0.5979 -1.1870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 29 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 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03478668 > 2_S_7_4_1_3 > -9.35587 > 4.50015e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03478668-977 $$$$ ZINC03478704 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.6330 -6.8336 -0.5846 C 0 0 0 0 0 0 0.2675 -6.2089 -1.4870 O 0 0 0 0 0 0 0.5004 -4.8547 -1.3680 C 0 0 0 0 0 0 0.0704 -4.1032 -0.2441 C 0 0 0 0 0 0 0.3443 -2.7252 -0.1445 C 0 0 0 0 0 0 1.0591 -2.0582 -1.1650 C 0 0 0 0 0 0 1.4900 -2.8010 -2.2848 C 0 0 0 0 0 0 1.2165 -4.1804 -2.3913 C 0 0 0 0 0 0 1.8084 -5.0217 -3.8790 S 0 0 0 0 0 0 0.9366 -6.1617 -4.1978 O 0 0 0 0 0 0 2.0976 -4.0041 -4.9012 O 0 0 0 0 0 0 3.3362 -5.6667 -3.3927 N 0 0 0 0 0 0 4.5006 -4.7979 -3.2092 C 0 0 0 0 0 0 5.2687 -5.4101 -2.0345 C 0 0 0 0 0 0 4.8737 -6.8848 -2.0696 C 0 0 0 0 0 0 3.4197 -6.8537 -2.5422 C 0 0 0 0 0 0 1.3781 -0.6048 -1.0911 C 0 0 0 0 0 0 2.1333 -0.0349 -1.8775 O 0 0 0 0 0 0 0.7484 0.0164 -0.0825 O 0 0 0 0 0 0 0.9837 1.4038 0.1389 C 0 0 0 0 0 0 0.0817 1.8958 1.2720 C 0 0 0 0 0 0 0.3732 2.8895 1.9245 O 0 0 0 0 0 0 -1.0343 1.2185 1.5240 N 0 0 0 0 0 0 -0.7879 -7.8673 -0.8938 H 0 0 0 0 0 0 -0.2326 -6.8508 0.4296 H 0 0 0 0 0 0 -1.6066 -6.3415 -0.5838 H 0 0 0 0 0 0 -0.4684 -4.5659 0.5684 H 0 0 0 0 0 0 0.0081 -2.1926 0.7336 H 0 0 0 0 0 0 2.0359 -2.3135 -3.0808 H 0 0 0 0 0 0 5.0914 -4.8074 -4.1261 H 0 0 0 0 0 0 4.2016 -3.7675 -3.0134 H 0 0 0 0 0 0 4.9317 -4.9599 -1.0998 H 0 0 0 0 0 0 6.3457 -5.2577 -2.1110 H 0 0 0 0 0 0 4.9949 -7.3820 -1.1068 H 0 0 0 0 0 0 5.4858 -7.4145 -2.8011 H 0 0 0 0 0 0 2.7446 -6.7434 -1.6943 H 0 0 0 0 0 0 3.1278 -7.7473 -3.0959 H 0 0 0 0 0 0 2.0279 1.5758 0.4067 H 0 0 0 0 0 0 0.7669 1.9870 -0.7581 H 0 0 0 0 0 0 -1.2448 0.4002 0.9756 H 0 0 0 0 0 0 -1.6355 1.5423 2.2643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 29 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 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03478704 > -7.8519 > 0.000110596 > 1 > ZINC03478704-978 $$$$ ZINC03484254 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.7687 13.1971 -6.2878 C 0 0 0 0 0 0 1.5548 11.8974 -6.5180 C 0 0 0 0 0 0 3.0151 12.0339 -6.0655 C 0 0 0 0 0 0 0.9233 10.7888 -5.8056 N 0 0 0 0 0 0 -0.0371 9.9986 -6.3134 C 0 0 0 0 0 0 -0.4806 10.1533 -7.4481 O 0 0 0 0 0 0 -0.4187 9.0602 -5.4335 N 0 0 0 0 0 0 -1.3493 8.1007 -5.5881 C 0 0 0 0 0 0 -2.0374 7.9057 -6.5872 O 0 0 0 0 0 0 -1.5286 7.1821 -4.3880 C 0 0 0 0 0 0 -0.0782 6.1238 -4.1083 S 0 0 0 0 0 0 -0.7179 5.1529 -2.7858 C 0 0 0 0 0 0 -1.6409 5.5489 -1.9030 N 0 0 0 0 0 0 -1.8382 4.4733 -1.0402 N 0 0 0 0 0 0 -1.0089 3.5108 -1.4559 C 0 0 0 0 0 0 -0.3138 3.8994 -2.5341 N 0 0 0 0 0 0 0.6334 3.1433 -3.2638 N 0 0 0 0 0 0 -0.8963 2.1536 -0.8393 C 0 0 0 0 0 0 0.4014 1.6818 -0.2203 C 0 0 0 0 0 0 -0.7829 1.9894 0.6602 C 0 0 0 0 0 0 1.2233 14.0297 -6.8257 H 0 0 0 0 0 0 -0.2574 13.1038 -6.6467 H 0 0 0 0 0 0 0.7302 13.4653 -5.2317 H 0 0 0 0 0 0 1.5586 11.6828 -7.5896 H 0 0 0 0 0 0 3.5741 11.1164 -6.2533 H 0 0 0 0 0 0 3.5169 12.8346 -6.6103 H 0 0 0 0 0 0 3.0899 12.2631 -5.0021 H 0 0 0 0 0 0 1.2495 10.6239 -4.8689 H 0 0 0 0 0 0 0.0431 9.0538 -4.5440 H 0 0 0 0 0 0 -2.4032 6.5503 -4.5503 H 0 0 0 0 0 0 -1.7324 7.7807 -3.4996 H 0 0 0 0 0 0 0.1986 2.8903 -4.1405 H 0 0 0 0 0 0 1.4033 3.7610 -3.4802 H 0 0 0 0 0 0 -1.4964 1.4314 -1.3888 H 0 0 0 0 0 0 0.6711 0.6370 -0.3590 H 0 0 0 0 0 0 1.2352 2.3811 -0.2040 H 0 0 0 0 0 0 -1.3103 1.1521 1.1123 H 0 0 0 0 0 0 -0.7441 2.8956 1.2622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 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 18 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 20 1 0 0 0 18 19 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 > ZINC03484254 > -10.9378 > 9.32053e-05 > 1 > ZINC03484254-979 $$$$ ZINC03484287 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.6614 10.4787 -4.5113 C 0 0 0 0 0 0 2.5755 9.9150 -5.2265 O 0 0 0 0 0 0 1.5128 10.8380 -5.4153 C 0 0 0 0 0 0 0.3756 10.1187 -6.1478 C 0 0 0 0 0 0 -0.0956 8.9893 -5.3579 N 0 0 0 0 0 0 -1.0734 9.0413 -4.4466 C 0 0 0 0 0 0 -1.7237 10.0617 -4.2363 O 0 0 0 0 0 0 -1.3678 7.7714 -3.6482 C 0 0 0 0 0 0 -0.1479 6.4301 -3.8699 S 0 0 0 0 0 0 -0.8443 5.2489 -2.7635 C 0 0 0 0 0 0 -1.9965 5.3701 -2.0958 N 0 0 0 0 0 0 -2.1434 4.1966 -1.3592 N 0 0 0 0 0 0 -1.0622 3.4572 -1.6260 C 0 0 0 0 0 0 -0.2524 4.0772 -2.4949 N 0 0 0 0 0 0 0.9680 3.6025 -3.0262 N 0 0 0 0 0 0 -0.7997 2.0929 -1.0748 C 0 0 0 0 0 0 0.3957 1.8272 -0.1859 C 0 0 0 0 0 0 -0.9946 1.7980 0.3961 C 0 0 0 0 0 0 4.4502 9.7352 -4.3966 H 0 0 0 0 0 0 4.0814 11.3355 -5.0399 H 0 0 0 0 0 0 3.3542 10.7982 -3.5145 H 0 0 0 0 0 0 1.8557 11.6900 -6.0043 H 0 0 0 0 0 0 1.1613 11.2228 -4.4559 H 0 0 0 0 0 0 0.7267 9.7512 -7.1121 H 0 0 0 0 0 0 -0.4401 10.8136 -6.3565 H 0 0 0 0 0 0 0.4334 8.1306 -5.4122 H 0 0 0 0 0 0 -2.3569 7.4110 -3.9330 H 0 0 0 0 0 0 -1.4179 8.0381 -2.5919 H 0 0 0 0 0 0 0.9608 3.8294 -4.0112 H 0 0 0 0 0 0 1.7021 4.1549 -2.6060 H 0 0 0 0 0 0 -1.0862 1.3276 -1.7931 H 0 0 0 0 0 0 0.9117 0.8778 -0.3122 H 0 0 0 0 0 0 1.0300 2.6732 0.0716 H 0 0 0 0 0 0 -1.4144 0.8297 0.6599 H 0 0 0 0 0 0 -1.2922 2.6257 1.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03484287 > -7.31018 > 0.000128816 > 1 > ZINC03484287-980 $$$$ ZINC03484318 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.2539 0.0209 0.5451 C 0 0 0 0 0 0 -1.1313 0.6288 -0.2924 C 0 0 0 0 0 0 -0.4487 1.6505 0.6253 C 0 0 0 0 0 0 -1.4483 1.9673 1.7574 C 0 0 0 0 0 0 -2.7232 1.1800 1.4213 C 0 0 0 0 0 0 -0.9267 1.5402 3.0528 N 0 0 0 0 0 0 -0.1850 2.3097 3.8641 C 0 0 0 0 0 0 0.1186 3.4638 3.5740 O 0 0 0 0 0 0 0.1573 1.6562 4.9847 N 0 0 0 0 0 0 0.8921 2.1028 6.0196 C 0 0 0 0 0 0 1.3973 3.2175 6.1285 O 0 0 0 0 0 0 1.0835 1.1012 7.1494 C 0 0 0 0 0 0 -0.4678 0.7484 8.0275 S 0 0 0 0 0 0 0.1815 -0.2902 9.2926 C 0 0 0 0 0 0 1.2722 -1.0568 9.1892 N 0 0 0 0 0 0 1.4077 -1.7049 10.4147 N 0 0 0 0 0 0 0.3801 -1.2938 11.1644 C 0 0 0 0 0 0 -0.3854 -0.4158 10.5013 N 0 0 0 0 0 0 -1.5380 0.2512 10.9788 N 0 0 0 0 0 0 0.1317 -1.7114 12.5781 C 0 0 0 0 0 0 0.2046 -3.1674 12.9816 C 0 0 0 0 0 0 -1.1261 -2.4596 12.9624 C 0 0 0 0 0 0 -3.0552 -0.3960 -0.0662 H 0 0 0 0 0 0 -1.8579 -0.7811 1.1693 H 0 0 0 0 0 0 -1.5584 1.1434 -1.1545 H 0 0 0 0 0 0 -0.4372 -0.1226 -0.6708 H 0 0 0 0 0 0 0.4837 1.2416 1.0181 H 0 0 0 0 0 0 -0.1826 2.5519 0.0712 H 0 0 0 0 0 0 -1.6765 3.0358 1.7841 H 0 0 0 0 0 0 -3.3929 1.8162 0.8399 H 0 0 0 0 0 0 -3.2810 0.8508 2.2991 H 0 0 0 0 0 0 -1.1430 0.5961 3.3219 H 0 0 0 0 0 0 -0.1743 0.7155 5.0834 H 0 0 0 0 0 0 1.5053 0.1788 6.7490 H 0 0 0 0 0 0 1.8107 1.4989 7.8590 H 0 0 0 0 0 0 -1.2789 1.2157 11.1345 H 0 0 0 0 0 0 -2.2176 0.2421 10.2310 H 0 0 0 0 0 0 0.5204 -0.9686 13.2716 H 0 0 0 0 0 0 0.4017 -3.8957 12.1967 H 0 0 0 0 0 0 0.6441 -3.3960 13.9502 H 0 0 0 0 0 0 -1.5822 -2.2134 13.9189 H 0 0 0 0 0 0 -1.8216 -2.7178 12.1661 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 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 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03484318 > 0.674919 > 9.79427e-05 > 1 > ZINC03484318-981 $$$$ ZINC03484322 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.4347 14.9834 -5.8966 C 0 0 0 0 0 0 2.6016 14.0957 -6.8339 C 0 0 0 0 0 0 3.4209 13.7208 -8.0806 C 0 0 0 0 0 0 2.0694 12.8582 -6.0831 C 0 0 0 0 0 0 1.0212 12.0543 -6.8711 C 0 0 0 0 0 0 0.5106 10.9462 -6.0732 N 0 0 0 0 0 0 -0.4282 10.0968 -6.5137 C 0 0 0 0 0 0 -0.9243 10.2003 -7.6322 O 0 0 0 0 0 0 -0.7234 9.1661 -5.5941 N 0 0 0 0 0 0 -1.6104 8.1581 -5.6828 C 0 0 0 0 0 0 -2.3309 7.9031 -6.6449 O 0 0 0 0 0 0 -1.6906 7.2642 -4.4537 C 0 0 0 0 0 0 -0.1771 6.2878 -4.2124 S 0 0 0 0 0 0 -0.7083 5.3228 -2.8386 C 0 0 0 0 0 0 -1.6126 5.6953 -1.9268 N 0 0 0 0 0 0 -1.7163 4.6355 -1.0287 N 0 0 0 0 0 0 -0.8558 3.7058 -1.4553 C 0 0 0 0 0 0 -0.2285 4.0993 -2.5725 N 0 0 0 0 0 0 0.7255 3.3728 -3.3232 N 0 0 0 0 0 0 -0.6459 2.3740 -0.8094 C 0 0 0 0 0 0 0.6999 1.9873 -0.2358 C 0 0 0 0 0 0 -0.4607 2.2579 0.6874 C 0 0 0 0 0 0 4.3138 14.4560 -5.5247 H 0 0 0 0 0 0 3.7798 15.8825 -6.4085 H 0 0 0 0 0 0 2.8509 15.3065 -5.0340 H 0 0 0 0 0 0 1.7448 14.6870 -7.1618 H 0 0 0 0 0 0 3.8093 14.6110 -8.5766 H 0 0 0 0 0 0 4.2715 13.0885 -7.8242 H 0 0 0 0 0 0 2.8185 13.1876 -8.8159 H 0 0 0 0 0 0 1.6174 13.1873 -5.1459 H 0 0 0 0 0 0 2.9041 12.2115 -5.8084 H 0 0 0 0 0 0 1.4504 11.6541 -7.7910 H 0 0 0 0 0 0 0.1908 12.7001 -7.1638 H 0 0 0 0 0 0 0.8967 10.8372 -5.1511 H 0 0 0 0 0 0 -0.2232 9.2070 -4.7265 H 0 0 0 0 0 0 -2.5378 6.5852 -4.5615 H 0 0 0 0 0 0 -1.8864 7.8755 -3.5723 H 0 0 0 0 0 0 0.2687 3.0753 -4.1743 H 0 0 0 0 0 0 1.4532 4.0226 -3.5869 H 0 0 0 0 0 0 -1.2297 1.6067 -1.3135 H 0 0 0 0 0 0 1.0182 0.9543 -0.3592 H 0 0 0 0 0 0 1.4955 2.7289 -0.2739 H 0 0 0 0 0 0 -0.9237 1.4075 1.1835 H 0 0 0 0 0 0 -0.4443 3.1814 1.2635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 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 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC03484322 > -11.0849 > 0.000106182 > 1 > ZINC03484322-982 $$$$ ZINC03486028 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -4.4877 5.6516 1.4810 C 0 0 0 0 0 0 -5.2152 4.6247 0.7268 N 0 0 0 0 0 0 -5.9834 3.6774 1.5429 C 0 0 0 0 0 0 -4.5260 4.0564 -0.7542 S 0 0 0 0 0 0 -3.9808 5.2259 -1.4588 O 0 0 0 0 0 0 -5.5215 3.1838 -1.3929 O 0 0 0 0 0 0 -3.1569 3.0429 -0.1956 C 0 0 0 0 0 0 -3.3648 1.6799 0.0857 C 0 0 0 0 0 0 -2.2866 0.8856 0.5265 C 0 0 0 0 0 0 -0.9956 1.4450 0.6810 C 0 0 0 0 0 0 -0.8021 2.8200 0.3928 C 0 0 0 0 0 0 -1.8802 3.6161 -0.0453 C 0 0 0 0 0 0 0.1229 0.5724 1.1428 C 0 0 0 0 0 0 -0.0274 -0.5900 1.5167 O 0 0 0 0 0 0 1.3163 1.1830 1.0896 O 0 0 0 0 0 0 2.4804 0.4885 1.5293 C 0 0 0 0 0 0 3.7175 1.3497 1.2847 C 0 0 0 0 0 0 4.6764 1.2229 2.0432 O 0 0 0 0 0 0 3.6439 2.1821 0.2255 N 0 0 0 0 0 0 4.5710 3.0403 -0.2196 C 0 0 0 0 0 0 5.6796 3.2407 0.2543 O 0 0 0 0 0 0 4.1818 3.7158 -1.2935 N 0 0 0 0 0 0 -4.1454 6.4413 0.8105 H 0 0 0 0 0 0 -5.1314 6.1100 2.2321 H 0 0 0 0 0 0 -3.6187 5.2186 1.9767 H 0 0 0 0 0 0 -6.6661 3.1038 0.9143 H 0 0 0 0 0 0 -5.3163 2.9818 2.0522 H 0 0 0 0 0 0 -6.5812 4.2033 2.2876 H 0 0 0 0 0 0 -4.3496 1.2535 -0.0421 H 0 0 0 0 0 0 -2.4546 -0.1615 0.7401 H 0 0 0 0 0 0 0.1675 3.2825 0.5084 H 0 0 0 0 0 0 -1.7389 4.6640 -0.2691 H 0 0 0 0 0 0 2.4057 0.2593 2.5942 H 0 0 0 0 0 0 2.6019 -0.4559 0.9957 H 0 0 0 0 0 0 2.7671 2.1360 -0.2597 H 0 0 0 0 0 0 3.2939 3.6015 -1.7484 H 0 0 0 0 0 0 4.8611 4.3704 -1.6536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03486028 > -57.1216 > 0.000120584 > 1 > ZINC03486028-983 $$$$ ZINC03486090 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 2.4453 -4.7049 -1.7771 C 0 0 0 0 0 0 2.3220 -4.2817 -0.3026 C 0 0 1 0 0 0 1.4623 -4.7819 0.1487 H 0 0 0 0 0 0 3.5481 -4.7307 0.5080 C 0 0 0 0 0 0 3.9704 -5.8780 0.4375 O 0 0 0 0 0 0 4.1432 -3.8394 1.2935 N 0 0 0 0 0 0 2.2041 -2.8590 -0.2152 O 0 0 0 0 0 0 0.9982 -2.2594 -0.2700 C 0 0 0 0 0 0 -0.0666 -2.8682 -0.3705 O 0 0 0 0 0 0 1.0877 -0.7718 -0.1825 C 0 0 0 0 0 0 -0.1061 -0.0115 -0.1536 C 0 0 0 0 0 0 -0.0600 1.3953 -0.0761 C 0 0 0 0 0 0 1.1844 2.0501 -0.0235 C 0 0 0 0 0 0 2.3816 1.3105 -0.0575 C 0 0 0 0 0 0 2.3339 -0.0965 -0.1373 C 0 0 0 0 0 0 1.2446 3.8389 0.0826 S 0 0 0 0 0 0 2.5712 4.2887 -0.3635 O 0 0 0 0 0 0 0.0184 4.3837 -0.5175 O 0 0 0 0 0 0 1.1531 4.1272 1.7858 N 0 0 0 0 0 0 2.3340 3.8279 2.6031 C 0 0 0 0 0 0 -0.1375 3.9293 2.4554 C 0 0 0 0 0 0 1.5605 -4.4178 -2.3450 H 0 0 0 0 0 0 3.3136 -4.2456 -2.2501 H 0 0 0 0 0 0 2.5524 -5.7867 -1.8669 H 0 0 0 0 0 0 3.7830 -2.8994 1.3184 H 0 0 0 0 0 0 4.9482 -4.1278 1.8251 H 0 0 0 0 0 0 -1.0669 -0.5067 -0.1967 H 0 0 0 0 0 0 -0.9699 1.9783 -0.0615 H 0 0 0 0 0 0 3.3285 1.8307 -0.0299 H 0 0 0 0 0 0 3.2648 -0.6434 -0.1754 H 0 0 0 0 0 0 3.2325 4.2237 2.1275 H 0 0 0 0 0 0 2.2503 4.2870 3.5884 H 0 0 0 0 0 0 2.4527 2.7509 2.7230 H 0 0 0 0 0 0 -0.9398 4.3833 1.8719 H 0 0 0 0 0 0 -0.3517 2.8664 2.5679 H 0 0 0 0 0 0 -0.1388 4.3964 3.4404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03486090 > 2_S_7_4_1_3 > -36.5602 > 5.38209e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03486090-984 $$$$ ZINC03486376 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -0.6872 2.1374 0.3377 C 0 0 0 0 0 0 0.4308 1.2764 -0.1457 C 0 0 0 0 0 0 1.1469 1.4947 -1.2525 N 0 0 0 0 0 0 2.0735 0.4563 -1.3198 N 0 0 0 0 0 0 1.8492 -0.3139 -0.2498 C 0 0 0 0 0 0 0.8427 0.1725 0.4914 N 0 0 0 0 0 0 0.3177 -0.3683 1.6876 N 0 0 0 0 0 0 2.7457 -1.7681 0.1771 S 0 0 0 0 0 0 3.2358 -2.2795 -1.4963 C 0 0 0 0 0 0 3.9613 -3.6173 -1.5012 C 0 0 0 0 0 0 3.4058 -4.5865 -2.0129 O 0 0 0 0 0 0 5.1745 -3.6057 -0.9191 N 0 0 0 0 0 0 6.0333 -4.6257 -0.7625 C 0 0 0 0 0 0 5.8521 -5.7821 -1.1336 O 0 0 0 0 0 0 7.1537 -4.2282 -0.1293 N 0 0 0 0 0 0 8.3293 -5.0299 0.2349 C 0 0 0 0 0 0 9.0101 -5.6091 -1.0221 C 0 0 0 0 0 0 9.3174 -4.0839 0.9397 C 0 0 0 0 0 0 7.9429 -6.1591 1.2120 C 0 0 0 0 0 0 -0.4656 2.5123 1.3367 H 0 0 0 0 0 0 -0.8261 2.9864 -0.3319 H 0 0 0 0 0 0 -1.6130 1.5636 0.3716 H 0 0 0 0 0 0 -0.1996 -1.1991 1.4345 H 0 0 0 0 0 0 1.1037 -0.6664 2.2485 H 0 0 0 0 0 0 2.3437 -2.3553 -2.1200 H 0 0 0 0 0 0 3.8732 -1.5191 -1.9487 H 0 0 0 0 0 0 5.4515 -2.7142 -0.5548 H 0 0 0 0 0 0 7.2162 -3.2602 0.1341 H 0 0 0 0 0 0 9.2656 -4.8273 -1.7381 H 0 0 0 0 0 0 9.9321 -6.1325 -0.7665 H 0 0 0 0 0 0 8.3722 -6.3285 -1.5371 H 0 0 0 0 0 0 8.8849 -3.6473 1.8409 H 0 0 0 0 0 0 10.2226 -4.6130 1.2416 H 0 0 0 0 0 0 9.6264 -3.2653 0.2882 H 0 0 0 0 0 0 7.2806 -6.8912 0.7482 H 0 0 0 0 0 0 8.8236 -6.7038 1.5541 H 0 0 0 0 0 0 7.4346 -5.7710 2.0952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03486376 > -19.4042 > 0.000125458 > 1 > ZINC03486376-985 $$$$ ZINC03486379 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.7680 2.0077 -0.3921 C 0 0 0 0 0 0 0.4168 1.2190 0.0541 C 0 0 0 0 0 0 1.2137 1.5400 1.0776 N 0 0 0 0 0 0 2.1798 0.5379 1.1392 N 0 0 0 0 0 0 1.8957 -0.3157 0.1495 C 0 0 0 0 0 0 0.8143 0.0841 -0.5358 N 0 0 0 0 0 0 0.2121 -0.5591 -1.6415 N 0 0 0 0 0 0 2.8059 -1.7697 -0.2481 S 0 0 0 0 0 0 3.4592 -2.1363 1.4075 C 0 0 0 0 0 0 4.2323 -3.4467 1.4453 C 0 0 0 0 0 0 3.7600 -4.3914 2.0733 O 0 0 0 0 0 0 5.3897 -3.4420 0.7590 N 0 0 0 0 0 0 6.2678 -4.4444 0.6019 C 0 0 0 0 0 0 6.1679 -5.5769 1.0663 O 0 0 0 0 0 0 7.3138 -4.0693 -0.1529 N 0 0 0 0 0 0 8.4424 -4.9297 -0.5011 C 0 0 0 0 0 0 8.1491 -5.6965 -1.7995 C 0 0 0 0 0 0 9.7165 -4.0825 -0.6220 C 0 0 0 0 0 0 -1.6719 1.4052 -0.3065 H 0 0 0 0 0 0 -0.8819 2.8991 0.2251 H 0 0 0 0 0 0 -0.6435 2.3147 -1.4304 H 0 0 0 0 0 0 0.9592 -0.8706 -2.2466 H 0 0 0 0 0 0 -0.2488 -1.3862 -1.2876 H 0 0 0 0 0 0 4.1046 -1.3242 1.7437 H 0 0 0 0 0 0 2.6285 -2.1920 2.1127 H 0 0 0 0 0 0 5.6028 -2.5734 0.3068 H 0 0 0 0 0 0 7.3504 -3.1291 -0.5075 H 0 0 0 0 0 0 8.6026 -5.6565 0.2993 H 0 0 0 0 0 0 7.9803 -5.0215 -2.6389 H 0 0 0 0 0 0 8.9797 -6.3524 -2.0624 H 0 0 0 0 0 0 7.2638 -6.3252 -1.6924 H 0 0 0 0 0 0 9.9328 -3.5592 0.3103 H 0 0 0 0 0 0 10.5799 -4.7098 -0.8474 H 0 0 0 0 0 0 9.6349 -3.3386 -1.4152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03486379 > -21.8013 > 6.96012e-05 > 1 > ZINC03486379-986 $$$$ ZINC03486426 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.3532 2.0890 0.4895 C 0 0 0 0 0 0 0.7074 1.1959 -0.0605 C 0 0 0 0 0 0 1.3220 1.3640 -1.2350 N 0 0 0 0 0 0 2.2280 0.3114 -1.3469 N 0 0 0 0 0 0 2.0941 -0.4163 -0.2328 C 0 0 0 0 0 0 1.1642 0.1105 0.5776 N 0 0 0 0 0 0 0.7447 -0.3792 1.8359 N 0 0 0 0 0 0 3.0107 -1.8660 0.1657 S 0 0 0 0 0 0 3.3533 -2.4382 -1.5248 C 0 0 0 0 0 0 4.0655 -3.7831 -1.5455 C 0 0 0 0 0 0 3.4640 -4.7619 -1.9813 O 0 0 0 0 0 0 5.3210 -3.7670 -1.0620 N 0 0 0 0 0 0 6.1795 -4.7910 -0.9418 C 0 0 0 0 0 0 5.9671 -5.9587 -1.2573 O 0 0 0 0 0 0 7.3469 -4.3947 -0.4123 N 0 0 0 0 0 0 8.4789 -5.2796 -0.1512 C 0 0 0 0 0 0 8.3950 -5.8842 1.2660 C 0 0 0 0 0 0 9.6076 -5.3568 2.0428 C 0 0 0 0 0 0 10.0772 -4.1261 1.2707 C 0 0 0 0 0 0 9.7885 -4.4785 -0.1867 C 0 0 0 0 0 0 -0.0376 2.4973 1.4493 H 0 0 0 0 0 0 -0.5440 2.9146 -0.1963 H 0 0 0 0 0 0 -1.2778 1.5293 0.6289 H 0 0 0 0 0 0 0.2017 -1.2139 1.6624 H 0 0 0 0 0 0 1.5759 -0.6633 2.3358 H 0 0 0 0 0 0 2.4110 -2.5252 -2.0680 H 0 0 0 0 0 0 3.9562 -1.7003 -2.0549 H 0 0 0 0 0 0 5.6358 -2.8687 -0.7480 H 0 0 0 0 0 0 7.4791 -3.4298 -0.1630 H 0 0 0 0 0 0 8.5138 -6.0683 -0.9071 H 0 0 0 0 0 0 7.4702 -5.5972 1.7690 H 0 0 0 0 0 0 8.4027 -6.9747 1.2298 H 0 0 0 0 0 0 10.3965 -6.1104 2.0400 H 0 0 0 0 0 0 9.3724 -5.1333 3.0840 H 0 0 0 0 0 0 11.1284 -3.8953 1.4474 H 0 0 0 0 0 0 9.4897 -3.2561 1.5666 H 0 0 0 0 0 0 10.5886 -5.1187 -0.5627 H 0 0 0 0 0 0 9.7511 -3.6032 -0.8367 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 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 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 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 20 1 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 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 > ZINC03486426 > -10.1951 > 0.000134215 > 1 > ZINC03486426-987 $$$$ ZINC03486429 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3533 2.1037 -0.8462 C 0 0 0 0 0 0 0.6922 1.2531 -0.2072 C 0 0 0 0 0 0 1.2800 1.5075 0.9654 N 0 0 0 0 0 0 2.1808 0.4655 1.1757 N 0 0 0 0 0 0 2.0708 -0.3429 0.1159 C 0 0 0 0 0 0 1.1609 0.1230 -0.7525 N 0 0 0 0 0 0 0.7695 -0.4579 -1.9806 N 0 0 0 0 0 0 2.9920 -1.8196 -0.1540 S 0 0 0 0 0 0 3.3458 -2.2374 1.5791 C 0 0 0 0 0 0 4.0645 -3.5720 1.7176 C 0 0 0 0 0 0 3.4810 -4.5019 2.2697 O 0 0 0 0 0 0 5.3055 -3.6051 1.1991 N 0 0 0 0 0 0 6.1649 -4.6343 1.1631 C 0 0 0 0 0 0 5.9733 -5.7629 1.6080 O 0 0 0 0 0 0 7.3110 -4.2990 0.5629 N 0 0 0 0 0 0 8.4243 -5.2164 0.3794 C 0 0 0 0 0 0 9.5643 -4.5610 -0.3332 C 0 0 0 0 0 0 10.7979 -5.0026 -0.7228 C 0 0 0 0 0 0 11.4369 -3.9047 -1.3632 C 0 0 0 0 0 0 10.5459 -2.8707 -1.3183 C 0 0 0 0 0 0 9.3982 -3.2530 -0.6942 O 0 0 0 0 0 0 -1.2752 1.5353 -0.9669 H 0 0 0 0 0 0 -0.5592 2.9771 -0.2272 H 0 0 0 0 0 0 -0.0140 2.4410 -1.8254 H 0 0 0 0 0 0 1.6133 -0.7581 -2.4490 H 0 0 0 0 0 0 0.2398 -1.2897 -1.7589 H 0 0 0 0 0 0 3.9488 -1.4527 2.0373 H 0 0 0 0 0 0 2.4069 -2.2786 2.1334 H 0 0 0 0 0 0 5.6092 -2.7448 0.7825 H 0 0 0 0 0 0 7.4665 -3.3721 0.2008 H 0 0 0 0 0 0 8.7577 -5.5808 1.3525 H 0 0 0 0 0 0 8.0877 -6.0873 -0.1857 H 0 0 0 0 0 0 11.1918 -5.9963 -0.5647 H 0 0 0 0 0 0 12.4243 -3.8749 -1.8010 H 0 0 0 0 0 0 10.5666 -1.8473 -1.6649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC03486429 > -36.1579 > 5.53016e-05 > 1 > ZINC03486429-988 $$$$ ZINC03486431 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -0.3584 2.1685 -0.5535 C 0 0 0 0 0 0 0.6874 1.2554 -0.0080 C 0 0 0 0 0 0 1.3185 1.4183 1.1585 N 0 0 0 0 0 0 2.2013 0.3460 1.2688 N 0 0 0 0 0 0 2.0385 -0.3869 0.1620 C 0 0 0 0 0 0 1.1121 0.1549 -0.6425 N 0 0 0 0 0 0 0.6677 -0.3345 -1.8922 N 0 0 0 0 0 0 2.9171 -1.8604 -0.2348 S 0 0 0 0 0 0 3.2631 -2.4283 1.4563 C 0 0 0 0 0 0 3.9426 -3.7899 1.4799 C 0 0 0 0 0 0 3.3186 -4.7523 1.9204 O 0 0 0 0 0 0 5.1970 -3.8061 0.9933 N 0 0 0 0 0 0 6.0298 -4.8511 0.8766 C 0 0 0 0 0 0 5.7929 -6.0122 1.1986 O 0 0 0 0 0 0 7.2058 -4.4886 0.3451 N 0 0 0 0 0 0 8.2950 -5.4271 0.1039 C 0 0 0 0 0 0 9.5168 -4.7057 -0.4902 C 0 0 0 0 0 0 10.7403 -5.6203 -0.7023 C 0 0 0 0 0 0 10.4973 -6.6879 -1.7826 C 0 0 0 0 0 0 11.9867 -4.7900 -1.0452 C 0 0 0 0 0 0 -1.2971 1.6292 -0.6786 H 0 0 0 0 0 0 -0.5227 3.0035 0.1278 H 0 0 0 0 0 0 -0.0441 2.5621 -1.5199 H 0 0 0 0 0 0 1.4865 -0.6413 -2.3989 H 0 0 0 0 0 0 0.1077 -1.1552 -1.7063 H 0 0 0 0 0 0 3.8888 -1.7012 1.9749 H 0 0 0 0 0 0 2.3246 -2.4886 2.0096 H 0 0 0 0 0 0 5.5330 -2.9171 0.6748 H 0 0 0 0 0 0 7.3712 -3.5292 0.0933 H 0 0 0 0 0 0 8.5638 -5.9159 1.0425 H 0 0 0 0 0 0 7.9404 -6.2087 -0.5698 H 0 0 0 0 0 0 9.2461 -4.2339 -1.4360 H 0 0 0 0 0 0 9.8000 -3.8961 0.1844 H 0 0 0 0 0 0 10.9444 -6.1359 0.2379 H 0 0 0 0 0 0 11.3857 -7.3022 -1.9334 H 0 0 0 0 0 0 9.6885 -7.3650 -1.5084 H 0 0 0 0 0 0 10.2428 -6.2352 -2.7414 H 0 0 0 0 0 0 12.2080 -4.0650 -0.2612 H 0 0 0 0 0 0 12.8660 -5.4257 -1.1552 H 0 0 0 0 0 0 11.8560 -4.2412 -1.9786 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 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 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 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03486431 > -21.9407 > 0.000110402 > 1 > ZINC03486431-989 $$$$ ZINC03486436 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 10.3582 -8.5218 -0.0128 C 0 0 0 0 0 0 9.3324 -7.5682 0.5003 C 0 0 0 0 0 0 9.4241 -6.8806 1.6425 N 0 0 0 0 0 0 8.2581 -6.1228 1.7276 N 0 0 0 0 0 0 7.5466 -6.4084 0.6318 C 0 0 0 0 0 0 8.1893 -7.2954 -0.1423 N 0 0 0 0 0 0 7.7516 -7.8379 -1.3723 N 0 0 0 0 0 0 5.9815 -5.7184 0.2132 S 0 0 0 0 0 0 5.3782 -5.3872 1.8951 C 0 0 0 0 0 0 3.9466 -4.8708 1.9035 C 0 0 0 0 0 0 3.0664 -5.5828 2.3808 O 0 0 0 0 0 0 3.7817 -3.6492 1.3633 N 0 0 0 0 0 0 2.6462 -2.9456 1.2222 C 0 0 0 0 0 0 1.5290 -3.3197 1.5681 O 0 0 0 0 0 0 2.8839 -1.7624 0.6250 N 0 0 0 0 0 0 1.9662 -0.7165 0.3242 C 0 0 0 0 0 0 0.7345 -0.5321 0.9983 C 0 0 0 0 0 0 -0.1059 0.5463 0.6620 C 0 0 0 0 0 0 0.2722 1.4596 -0.3385 C 0 0 0 0 0 0 1.4995 1.2774 -1.0258 C 0 0 0 0 0 0 2.3419 0.2040 -0.6781 C 0 0 0 0 0 0 1.8948 2.1374 -2.0255 O 0 0 0 0 0 0 0.8504 2.9549 -2.5428 C 0 0 0 0 0 0 0.0466 3.5577 -1.3801 C 0 0 0 0 0 0 -0.5640 2.5122 -0.6322 O 0 0 0 0 0 0 10.7113 -8.2000 -0.9923 H 0 0 0 0 0 0 11.2079 -8.5646 0.6688 H 0 0 0 0 0 0 9.9298 -9.5200 -0.1007 H 0 0 0 0 0 0 7.0031 -8.4837 -1.1613 H 0 0 0 0 0 0 7.3491 -7.0792 -1.9051 H 0 0 0 0 0 0 6.0276 -4.6648 2.3905 H 0 0 0 0 0 0 5.4284 -6.3083 2.4779 H 0 0 0 0 0 0 4.6278 -3.2290 1.0283 H 0 0 0 0 0 0 3.8199 -1.5971 0.3000 H 0 0 0 0 0 0 0.4144 -1.1978 1.7861 H 0 0 0 0 0 0 -1.0420 0.6800 1.1834 H 0 0 0 0 0 0 3.2763 0.0902 -1.2066 H 0 0 0 0 0 0 1.2892 3.7453 -3.1519 H 0 0 0 0 0 0 0.2054 2.3641 -3.1949 H 0 0 0 0 0 0 0.6905 4.1514 -0.7297 H 0 0 0 0 0 0 -0.7308 4.2213 -1.7587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03486436 > -6.09403 > 8.60173e-05 > 1 > ZINC03486436-990 $$$$ ZINC03486504 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 12.7131 -4.2955 -1.7320 C 0 0 0 0 0 0 11.9893 -3.0992 -1.2130 C 0 0 0 0 0 0 12.5358 -1.8976 -1.0064 N 0 0 0 0 0 0 11.5094 -1.0887 -0.5227 N 0 0 0 0 0 0 10.4181 -1.8599 -0.4722 C 0 0 0 0 0 0 10.6889 -3.1032 -0.8932 N 0 0 0 0 0 0 9.7886 -4.1881 -0.9800 N 0 0 0 0 0 0 8.8132 -1.3668 0.0633 S 0 0 0 0 0 0 9.1903 0.3633 0.5140 C 0 0 0 0 0 0 7.9973 1.1564 1.0471 C 0 0 0 0 0 0 8.1674 2.2703 1.5339 O 0 0 0 0 0 0 6.7887 0.5930 0.9548 N 0 0 0 0 0 0 5.5536 1.2063 1.4128 C 0 0 0 0 0 0 4.4056 0.2131 1.4191 C 0 0 0 0 0 0 4.5710 -1.0653 2.0174 C 0 0 0 0 0 0 3.5117 -2.0015 2.0287 C 0 0 0 0 0 0 2.2984 -1.6233 1.4334 C 0 0 0 0 0 0 2.1317 -0.3820 0.8556 C 0 0 0 0 0 0 3.1668 0.5660 0.8311 C 0 0 0 0 0 0 0.8730 -0.2765 0.3603 O 0 0 0 0 0 0 0.2431 -1.4983 0.6494 C 0 0 0 0 0 0 1.1497 -2.3364 1.3195 O 0 0 0 0 0 0 12.2595 -4.6312 -2.6642 H 0 0 0 0 0 0 13.7590 -4.0516 -1.9191 H 0 0 0 0 0 0 12.6671 -5.1048 -1.0037 H 0 0 0 0 0 0 9.3880 -4.3064 -0.0598 H 0 0 0 0 0 0 9.0381 -3.8941 -1.5895 H 0 0 0 0 0 0 9.5840 0.8864 -0.3581 H 0 0 0 0 0 0 9.9744 0.3735 1.2721 H 0 0 0 0 0 0 6.7353 -0.3251 0.5381 H 0 0 0 0 0 0 5.3198 2.0586 0.7725 H 0 0 0 0 0 0 5.6838 1.5963 2.4243 H 0 0 0 0 0 0 5.5127 -1.3290 2.4776 H 0 0 0 0 0 0 3.6258 -2.9748 2.4824 H 0 0 0 0 0 0 3.0116 1.5316 0.3727 H 0 0 0 0 0 0 -0.0778 -1.9733 -0.2784 H 0 0 0 0 0 0 -0.6268 -1.3201 1.2828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 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 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03486504 > -5.0869 > 9.03297e-05 > 1 > ZINC03486504-991 $$$$ ZINC03486962 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.2346 2.3881 7.9439 C 0 0 0 0 0 0 -2.2175 3.1650 7.5066 C 0 0 0 0 0 0 -1.6542 3.0034 6.2421 N 0 0 0 0 0 0 -2.1168 2.0784 5.4581 C 0 0 0 0 0 0 -3.1646 1.2526 5.8679 N 0 0 0 0 0 0 -3.5047 0.5391 5.2457 H 0 0 0 0 0 0 -3.7670 1.3415 7.0707 C 0 0 0 0 0 0 -4.6867 0.5841 7.3694 O 0 0 0 0 0 0 -1.5910 1.6461 3.7811 S 0 0 0 0 0 0 -0.2378 2.8418 3.5526 C 0 0 0 0 0 0 0.4351 2.7715 2.1839 C 0 0 0 0 0 0 1.6227 3.0611 2.0686 O 0 0 0 0 0 0 -0.3178 2.4038 1.1400 N 0 0 0 0 0 0 0.1778 2.2789 -0.2232 C 0 0 0 0 0 0 -0.9121 1.7389 -1.1691 C 0 0 0 0 0 0 -1.4325 0.3487 -0.7373 C 0 0 0 0 0 0 -2.5038 -0.1837 -1.7036 C 0 0 0 0 0 0 -1.9826 -0.2236 -3.1479 C 0 0 0 0 0 0 -1.4716 1.1564 -3.5877 C 0 0 0 0 0 0 -0.3987 1.6853 -2.6218 C 0 0 0 0 0 0 -1.6242 4.1810 8.2227 N 0 0 0 0 0 0 -3.6637 2.5227 8.9256 H 0 0 0 0 0 0 0.5144 2.6736 4.3243 H 0 0 0 0 0 0 -0.6206 3.8520 3.6986 H 0 0 0 0 0 0 -1.2828 2.1690 1.3146 H 0 0 0 0 0 0 1.0483 1.6196 -0.2326 H 0 0 0 0 0 0 0.5231 3.2572 -0.5628 H 0 0 0 0 0 0 -1.7511 2.4367 -1.1440 H 0 0 0 0 0 0 -0.6007 -0.3561 -0.6934 H 0 0 0 0 0 0 -1.8515 0.3871 0.2683 H 0 0 0 0 0 0 -3.3912 0.4487 -1.6524 H 0 0 0 0 0 0 -2.8194 -1.1814 -1.3959 H 0 0 0 0 0 0 -2.7724 -0.5607 -3.8205 H 0 0 0 0 0 0 -1.1775 -0.9556 -3.2276 H 0 0 0 0 0 0 -2.3046 1.8594 -3.6322 H 0 0 0 0 0 0 -1.0654 1.0972 -4.5983 H 0 0 0 0 0 0 -0.0800 2.6782 -2.9423 H 0 0 0 0 0 0 0.4851 1.0479 -2.6779 H 0 0 0 0 0 0 -0.8435 4.6983 7.8441 H 0 0 0 0 0 0 -1.8870 4.4076 9.1712 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 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 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 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03486962 > -33.5788 > 0.000155523 > 1 > ZINC03486962-992 $$$$ ZINC03486962 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.1018 2.4167 7.9910 C 0 0 0 0 0 0 -2.4812 3.2953 7.1759 C 0 0 0 0 0 0 -2.0645 2.8630 5.9280 N 0 0 0 0 0 0 -2.2874 1.5443 5.5376 C 0 0 0 0 0 0 -2.8813 0.6685 6.2889 N 0 0 0 0 0 0 -1.6194 3.5260 5.3177 H 0 0 0 0 0 0 -3.3320 1.0308 7.5645 C 0 0 0 0 0 0 -3.8978 0.2269 8.3026 O 0 0 0 0 0 0 -1.6641 1.1686 3.8641 S 0 0 0 0 0 0 -0.8469 2.7059 3.3223 C 0 0 0 0 0 0 -0.2108 2.6393 1.9338 C 0 0 0 0 0 0 0.1949 3.6738 1.4114 O 0 0 0 0 0 0 -0.1164 1.4435 1.3378 N 0 0 0 0 0 0 0.4270 1.2114 0.0045 C 0 0 0 0 0 0 -0.6273 1.4391 -1.0987 C 0 0 0 0 0 0 -1.8746 0.5439 -0.9206 C 0 0 0 0 0 0 -2.9033 0.7712 -2.0407 C 0 0 0 0 0 0 -2.2763 0.5605 -3.4269 C 0 0 0 0 0 0 -1.0431 1.4568 -3.6144 C 0 0 0 0 0 0 -0.0131 1.2258 -2.4967 C 0 0 0 0 0 0 -2.2833 4.5917 7.6112 N 0 0 0 0 0 0 -3.4433 2.7113 8.9725 H 0 0 0 0 0 0 -0.0637 2.9681 4.0338 H 0 0 0 0 0 0 -1.5775 3.5150 3.3123 H 0 0 0 0 0 0 -0.4849 0.6479 1.8399 H 0 0 0 0 0 0 0.8003 0.1877 -0.0394 H 0 0 0 0 0 0 1.2912 1.8587 -0.1597 H 0 0 0 0 0 0 -0.9501 2.4805 -1.0385 H 0 0 0 0 0 0 -1.5768 -0.5054 -0.9077 H 0 0 0 0 0 0 -2.3513 0.7402 0.0403 H 0 0 0 0 0 0 -3.3021 1.7841 -1.9698 H 0 0 0 0 0 0 -3.7510 0.0975 -1.9097 H 0 0 0 0 0 0 -3.0117 0.7710 -4.2045 H 0 0 0 0 0 0 -1.9920 -0.4859 -3.5467 H 0 0 0 0 0 0 -1.3485 2.5042 -3.6199 H 0 0 0 0 0 0 -0.5874 1.2642 -4.5864 H 0 0 0 0 0 0 0.8320 1.9010 -2.6382 H 0 0 0 0 0 0 0.3860 0.2135 -2.5752 H 0 0 0 0 0 0 -1.8319 5.3131 7.0677 H 0 0 0 0 0 0 -2.5977 4.8882 8.5262 H 0 0 0 0 0 0 1 22 1 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 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 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03486962 > -0.00269541 > 0.000118122 > 1 > ZINC03486962-993 $$$$ ZINC03486962 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.9003 2.3912 7.9787 C 0 0 0 0 0 0 -2.3099 3.3518 7.1526 C 0 0 0 0 0 0 -1.8060 3.0566 5.9556 N 0 0 0 0 0 0 -1.8972 1.7837 5.5840 C 0 0 0 0 0 0 -2.4282 0.7841 6.2708 N 0 0 0 0 0 0 -3.8211 0.3652 9.0361 H 0 0 0 0 0 0 -2.9327 1.0845 7.4716 C 0 0 0 0 0 0 -3.4872 0.0797 8.2036 O 0 0 0 0 0 0 -1.2341 1.3369 3.9955 S 0 0 0 0 0 0 -0.7676 2.9684 3.3265 C 0 0 0 0 0 0 -0.2081 2.9341 1.9078 C 0 0 0 0 0 0 0.0406 3.9856 1.3240 O 0 0 0 0 0 0 -0.0101 1.7339 1.3484 N 0 0 0 0 0 0 0.4784 1.5037 -0.0056 C 0 0 0 0 0 0 -0.6579 1.5558 -1.0481 C 0 0 0 0 0 0 -1.7770 0.5305 -0.7566 C 0 0 0 0 0 0 -2.8888 0.5840 -1.8173 C 0 0 0 0 0 0 -2.3230 0.3840 -3.2312 C 0 0 0 0 0 0 -1.2189 1.4087 -3.5311 C 0 0 0 0 0 0 -0.1051 1.3516 -2.4728 C 0 0 0 0 0 0 -2.2197 4.6284 7.5246 N 0 0 0 0 0 0 -3.3037 2.6467 8.9458 H 0 0 0 0 0 0 -0.0235 3.4252 3.9792 H 0 0 0 0 0 0 -1.6428 3.6186 3.3317 H 0 0 0 0 0 0 -0.2563 0.9320 1.9125 H 0 0 0 0 0 0 0.9676 0.5295 -0.0315 H 0 0 0 0 0 0 1.2481 2.2392 -0.2487 H 0 0 0 0 0 0 -1.0982 2.5542 -1.0071 H 0 0 0 0 0 0 -1.3557 -0.4749 -0.7205 H 0 0 0 0 0 0 -2.2163 0.7151 0.2244 H 0 0 0 0 0 0 -3.4004 1.5459 -1.7607 H 0 0 0 0 0 0 -3.6411 -0.1770 -1.6063 H 0 0 0 0 0 0 -3.1223 0.4709 -3.9682 H 0 0 0 0 0 0 -1.9230 -0.6264 -3.3275 H 0 0 0 0 0 0 -1.6470 2.4119 -3.5575 H 0 0 0 0 0 0 -0.8009 1.2265 -4.5218 H 0 0 0 0 0 0 0.6433 2.1140 -2.6933 H 0 0 0 0 0 0 0.4070 0.3905 -2.5368 H 0 0 0 0 0 0 -1.7921 5.2968 6.9014 H 0 0 0 0 0 0 -2.5714 4.9718 8.4034 H 0 0 0 0 0 0 1 22 1 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 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 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03486962 > -158.801 > 0.000147192 > 1 > ZINC03486962-994 $$$$ ZINC03486978 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.0161 4.6178 0.3519 C 0 0 0 0 0 0 -3.9145 3.5752 0.2285 C 0 0 0 0 0 0 -2.5782 3.9989 0.3896 C 0 0 0 0 0 0 -1.5115 3.0922 0.2579 C 0 0 0 0 0 0 -1.7648 1.7360 -0.0494 C 0 0 0 0 0 0 -3.1010 1.3102 -0.1909 C 0 0 0 0 0 0 -4.1862 2.2072 -0.0554 C 0 0 0 0 0 0 -5.5563 1.6766 -0.2235 N 0 3 0 0 0 0 -5.7069 0.7566 -1.0215 O 0 0 0 0 0 0 -6.4607 2.1384 0.4621 O 0 5 0 0 0 0 -0.7467 0.7503 -0.1914 N 0 0 0 0 0 0 0.5598 0.9259 -0.4542 C 0 0 0 0 0 0 1.1145 2.0107 -0.6178 O 0 0 0 0 0 0 1.4316 -0.3203 -0.5731 C 0 0 0 0 0 0 3.9019 -0.5078 -0.2876 C 0 0 0 0 0 0 5.2418 0.1273 -0.6918 C 0 0 0 0 0 0 5.4904 0.0480 -2.2133 C 0 0 0 0 0 0 4.2727 0.6268 -2.9645 C 0 0 0 0 0 0 2.9556 -0.0251 -2.5163 C 0 0 0 0 0 0 6.7472 0.8464 -2.5743 C 0 0 0 0 0 0 6.8012 2.0401 -2.3180 O 0 0 0 0 0 0 7.7579 0.2209 -3.1608 N 0 0 0 0 0 0 -5.5626 4.4883 1.2870 H 0 0 0 0 0 0 -4.6128 5.6309 0.3407 H 0 0 0 0 0 0 -5.7231 4.5400 -0.4749 H 0 0 0 0 0 0 -2.3608 5.0338 0.6152 H 0 0 0 0 0 0 -0.5101 3.4693 0.4033 H 0 0 0 0 0 0 -3.3193 0.2751 -0.4111 H 0 0 0 0 0 0 -1.0782 -0.2014 -0.1337 H 0 0 0 0 0 0 1.4867 -0.7783 0.4158 H 0 0 0 0 0 0 0.9777 -1.0511 -1.2447 H 0 0 0 0 0 0 3.7498 -0.3613 0.7834 H 0 0 0 0 0 0 3.9275 -1.5854 -0.4600 H 0 0 0 0 0 0 6.0581 -0.3639 -0.1586 H 0 0 0 0 0 0 5.2596 1.1688 -0.3614 H 0 0 0 0 0 0 5.6290 -0.9955 -2.5016 H 0 0 0 0 0 0 4.4035 0.4917 -4.0399 H 0 0 0 0 0 0 4.2113 1.7068 -2.8087 H 0 0 0 0 0 0 2.9393 -1.0769 -2.8077 H 0 0 0 0 0 0 2.1237 0.4592 -3.0316 H 0 0 0 0 0 0 7.7374 -0.7611 -3.3827 H 0 0 0 0 0 0 8.5716 0.7768 -3.3858 H 0 0 0 0 0 0 2.7767 0.0953 -1.0461 N 0 3 0 0 0 0 2.7602 1.0957 -0.8462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 3 8 1 10 -1 43 1 M END > ZINC03486978 > -5.68474 > 4.08185e-05 > 1 > ZINC03486978-995 $$$$ ZINC03487964 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -6.3249 11.9110 -2.3676 C 0 0 0 0 0 0 -5.2350 11.7561 -3.4418 C 0 0 0 0 0 0 -4.7652 13.1365 -3.9261 C 0 0 0 0 0 0 -4.0394 10.9135 -2.9528 C 0 0 0 0 0 0 -4.3829 9.4370 -2.6925 C 0 0 0 0 0 0 -3.1929 8.6882 -2.3061 N 0 0 0 0 0 0 -3.2099 7.3741 -2.0426 C 0 0 0 0 0 0 -4.2400 6.7104 -2.1123 O 0 0 0 0 0 0 -1.9931 6.9191 -1.7084 N 0 0 0 0 0 0 -1.6378 5.6618 -1.3824 C 0 0 0 0 0 0 -2.3910 4.6876 -1.3342 O 0 0 0 0 0 0 -0.1553 5.4797 -1.0507 C 0 0 0 0 0 0 0.0967 4.1205 -0.7252 O 0 0 0 0 0 0 1.3342 3.7274 -0.3996 C 0 0 0 0 0 0 2.3035 4.4854 -0.3607 O 0 0 0 0 0 0 1.3853 2.2775 -0.0956 C 0 0 0 0 0 0 2.5420 1.6856 0.2541 C 0 0 0 0 0 0 2.6117 0.1996 0.5692 C 0 0 0 0 0 0 1.2775 -0.5528 0.4567 C 0 0 0 0 0 0 1.2209 -1.7549 0.6891 O 0 0 0 0 0 0 0.1875 0.1470 0.0983 N 0 0 0 0 0 0 0.2137 1.5321 -0.1773 N 0 0 0 0 0 0 -7.1443 12.5341 -2.7277 H 0 0 0 0 0 0 -6.7583 10.9508 -2.0882 H 0 0 0 0 0 0 -5.9311 12.3753 -1.4628 H 0 0 0 0 0 0 -5.6798 11.2476 -4.2990 H 0 0 0 0 0 0 -4.0330 13.0470 -4.7293 H 0 0 0 0 0 0 -5.5991 13.7234 -4.3129 H 0 0 0 0 0 0 -4.3052 13.7073 -3.1186 H 0 0 0 0 0 0 -3.6221 11.3630 -2.0504 H 0 0 0 0 0 0 -3.2520 10.9564 -3.7071 H 0 0 0 0 0 0 -4.8181 8.9869 -3.5872 H 0 0 0 0 0 0 -5.1266 9.3462 -1.8992 H 0 0 0 0 0 0 -2.3363 9.2109 -2.2405 H 0 0 0 0 0 0 -1.2502 7.5921 -1.6975 H 0 0 0 0 0 0 0.1096 6.1218 -0.2087 H 0 0 0 0 0 0 0.4479 5.7770 -1.9103 H 0 0 0 0 0 0 3.4615 2.2500 0.3224 H 0 0 0 0 0 0 2.9936 0.0726 1.5820 H 0 0 0 0 0 0 3.3286 -0.2692 -0.1045 H 0 0 0 0 0 0 -0.7080 -0.3127 0.0136 H 0 0 0 0 0 0 -0.6452 2.0031 -0.4433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03487964 > -30.6327 > 0.00010052 > 1 > ZINC03487964-996 $$$$ ZINC03490270 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 9.4212 -3.0654 -1.0336 C 0 0 0 0 0 0 8.4041 -2.7625 0.0812 C 0 0 1 0 0 0 8.0920 -3.7195 0.5048 H 0 0 0 0 0 0 8.9995 -1.9008 1.2161 C 0 0 0 0 0 0 10.0561 -1.2995 1.0223 O 0 0 0 0 0 0 8.2846 -1.8840 2.3576 N 0 0 0 0 0 0 8.5653 -1.2621 3.5087 C 0 0 0 0 0 0 9.5642 -0.6083 3.7721 O 0 0 0 0 0 0 7.6159 -1.4180 4.4218 N 0 0 0 0 0 0 7.2901 -2.0991 -0.5215 O 0 0 0 0 0 0 6.0680 -2.0950 0.0548 C 0 0 0 0 0 0 5.8230 -2.6547 1.1268 O 0 0 0 0 0 0 5.0547 -1.3368 -0.7288 C 0 0 0 0 0 0 5.3746 -0.6963 -1.9524 C 0 0 0 0 0 0 4.3908 0.0168 -2.6686 C 0 0 0 0 0 0 3.0758 0.0983 -2.1705 C 0 0 0 0 0 0 2.7540 -0.5388 -0.9575 C 0 0 0 0 0 0 3.7319 -1.2491 -0.2371 C 0 0 0 0 0 0 1.0948 -0.4255 -0.2930 S 0 0 0 0 0 0 0.5955 -1.7798 -0.0237 O 0 0 0 0 0 0 0.3190 0.5251 -1.1019 O 0 0 0 0 0 0 1.3441 0.3102 1.2333 N 0 0 1 0 0 0 1.6960 1.7304 1.2588 C 0 0 0 0 0 0 9.7485 -2.1510 -1.5306 H 0 0 0 0 0 0 10.3085 -3.5575 -0.6331 H 0 0 0 0 0 0 8.9913 -3.7207 -1.7908 H 0 0 0 0 0 0 7.4146 -2.3898 2.2995 H 0 0 0 0 0 0 6.7667 -1.9334 4.2655 H 0 0 0 0 0 0 7.7897 -0.9673 5.3078 H 0 0 0 0 0 0 6.3766 -0.7420 -2.3566 H 0 0 0 0 0 0 4.6452 0.5023 -3.6003 H 0 0 0 0 0 0 2.3142 0.6436 -2.7095 H 0 0 0 0 0 0 3.4474 -1.7219 0.6928 H 0 0 0 0 0 0 0.5334 0.1063 1.8157 H 0 0 0 0 0 0 2.6039 1.9090 0.6816 H 0 0 0 0 0 0 0.8899 2.3268 0.8283 H 0 0 0 0 0 0 1.8644 2.0594 2.2842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03490270 > 2_S_10_4_1_3 > -69.7249 > 0.000115125 > 1 > 2_S_10_4_1_3 > 22_R_19_23_34 > 2_S_10_4_1_3 > 22_R_19_23_34 > ZINC03490270-997 $$$$ ZINC03490273 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.8504 -3.8437 -7.1760 C 0 0 0 0 0 0 -2.8024 -2.7169 -7.1888 C 0 0 1 0 0 0 -1.8006 -3.1519 -7.1816 H 0 0 0 0 0 0 -2.8948 -1.8850 -8.4778 C 0 0 0 0 0 0 -2.9644 -2.4213 -9.5766 O 0 0 0 0 0 0 -2.8961 -0.5604 -8.3719 N 0 0 0 0 0 0 -3.0068 -1.8543 -6.0667 O 0 0 0 0 0 0 -2.4081 -2.1006 -4.8849 C 0 0 0 0 0 0 -1.6424 -3.0431 -4.6867 O 0 0 0 0 0 0 -2.7599 -1.0973 -3.8409 C 0 0 0 0 0 0 -3.6959 -0.0587 -4.0774 C 0 0 0 0 0 0 -4.0015 0.8768 -3.0670 C 0 0 0 0 0 0 -3.3778 0.7831 -1.8077 C 0 0 0 0 0 0 -2.4571 -0.2528 -1.5645 C 0 0 0 0 0 0 -2.1435 -1.1854 -2.5711 C 0 0 0 0 0 0 -1.6443 -0.3652 0.0286 S 0 0 0 0 0 0 -2.0808 -1.5950 0.7010 O 0 0 0 0 0 0 -1.7365 0.9400 0.6982 O 0 0 0 0 0 0 0.0022 -0.5946 -0.3847 N 0 0 1 0 0 0 0.7472 0.5533 -0.9019 C 0 0 0 0 0 0 -3.7228 -4.5077 -8.0320 H 0 0 0 0 0 0 -3.7631 -4.4528 -6.2765 H 0 0 0 0 0 0 -4.8637 -3.4432 -7.2155 H 0 0 0 0 0 0 -2.8541 -0.1478 -7.4541 H 0 0 0 0 0 0 -2.9569 -0.0100 -9.2128 H 0 0 0 0 0 0 -4.1963 0.0302 -5.0311 H 0 0 0 0 0 0 -4.7168 1.6647 -3.2557 H 0 0 0 0 0 0 -3.6019 1.4939 -1.0250 H 0 0 0 0 0 0 -1.4278 -1.9663 -2.3528 H 0 0 0 0 0 0 0.4694 -1.0357 0.4061 H 0 0 0 0 0 0 1.7604 0.2551 -1.1714 H 0 0 0 0 0 0 0.2554 0.9591 -1.7865 H 0 0 0 0 0 0 0.8025 1.3384 -0.1461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03490273 > 2_S_7_4_1_3 > -46.7755 > 0.000143069 > 1 > 2_S_7_4_1_3 > 19_R_16_20_30 > 2_S_7_4_1_3 > 19_R_16_20_30 > ZINC03490273-998 $$$$ ZINC03490275 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.0352 1.9647 -1.8415 C 0 0 0 0 0 0 1.5823 1.9951 -0.3710 C 0 0 2 0 0 0 2.3477 1.5311 0.2548 H 0 0 0 0 0 0 0.3048 1.1660 -0.1646 C 0 0 0 0 0 0 0.1998 0.0356 -0.6240 O 0 0 0 0 0 0 -0.6902 1.7072 0.5303 N 0 0 0 0 0 0 1.3269 3.3444 0.0279 O 0 0 0 0 0 0 2.3074 4.1130 0.5414 C 0 0 0 0 0 0 3.4594 3.7226 0.7265 O 0 0 0 0 0 0 1.8446 5.4884 0.8795 C 0 0 0 0 0 0 0.5234 5.9271 0.6092 C 0 0 0 0 0 0 0.1176 7.2350 0.9461 C 0 0 0 0 0 0 1.0277 8.1196 1.5562 C 0 0 0 0 0 0 2.3412 7.6913 1.8217 C 0 0 0 0 0 0 2.7527 6.3872 1.4863 C 0 0 0 0 0 0 3.4925 8.8239 2.5984 S 0 0 0 0 0 0 4.8567 8.3016 2.4386 O 0 0 0 0 0 0 3.1550 10.1988 2.2071 O 0 0 0 0 0 0 3.1017 8.6837 4.2594 N 0 0 1 0 0 0 3.5150 7.4697 4.9643 C 0 0 0 0 0 0 1.2777 2.3924 -2.4986 H 0 0 0 0 0 0 2.9589 2.5261 -1.9810 H 0 0 0 0 0 0 2.2228 0.9425 -2.1730 H 0 0 0 0 0 0 -0.5816 2.6446 0.8821 H 0 0 0 0 0 0 -1.5297 1.1689 0.6683 H 0 0 0 0 0 0 -0.1922 5.2718 0.1334 H 0 0 0 0 0 0 -0.8903 7.5625 0.7334 H 0 0 0 0 0 0 0.7334 9.1257 1.8194 H 0 0 0 0 0 0 3.7697 6.0869 1.6993 H 0 0 0 0 0 0 3.4209 9.5290 4.7300 H 0 0 0 0 0 0 3.0888 6.5868 4.4875 H 0 0 0 0 0 0 4.6024 7.3782 4.9530 H 0 0 0 0 0 0 3.1786 7.5023 6.0006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03490275 > 2_R_7_4_1_3 > -46.616 > 0.000153151 > 1 > 2_R_7_4_1_3 > 19_R_16_20_30 > 2_R_7_4_1_3 > 19_R_16_20_30 > ZINC03490275-999 $$$$ ZINC03491295 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.1011 3.0473 0.0585 C 0 0 0 0 0 0 -0.0062 3.9268 0.2166 C 0 0 0 0 0 0 1.2851 3.3876 0.1285 C 0 0 0 0 0 0 1.4927 2.0461 -0.1073 C 0 0 0 0 0 0 0.4244 1.1497 -0.2678 C 0 0 0 0 0 0 -0.9002 1.6599 -0.1738 C 0 0 0 0 0 0 -2.0654 0.8584 -0.3385 N 0 0 0 0 0 0 -2.1849 -0.4765 -0.2368 C 0 0 0 0 0 0 -1.2789 -1.2537 0.0569 O 0 0 0 0 0 0 -3.5619 -1.0851 -0.4805 C 0 0 0 0 0 0 -4.4449 -3.2648 0.3490 C 0 0 0 0 0 0 -4.1144 -4.7600 0.4812 C 0 0 0 0 0 0 -3.9375 -5.4421 -0.8922 C 0 0 0 0 0 0 -2.9130 -4.6495 -1.7310 C 0 0 0 0 0 0 -3.2737 -3.1588 -1.8228 C 0 0 0 0 0 0 -3.4446 -6.8795 -0.6968 C 0 0 0 0 0 0 -2.3891 -7.0848 -0.1162 O 0 0 0 0 0 0 -4.1794 -7.8785 -1.1647 N 0 0 0 0 0 0 2.8251 1.7939 -0.1541 O 0 0 0 0 0 0 3.4588 3.0286 0.0689 C 0 0 0 0 0 0 2.4790 4.0209 0.2403 O 0 0 0 0 0 0 -2.0980 3.4578 0.1251 H 0 0 0 0 0 0 -0.1509 4.9819 0.3983 H 0 0 0 0 0 0 0.6463 0.1121 -0.4633 H 0 0 0 0 0 0 -2.9088 1.3850 -0.5101 H 0 0 0 0 0 0 -4.2193 -0.7455 0.3216 H 0 0 0 0 0 0 -3.9841 -0.7272 -1.4211 H 0 0 0 0 0 0 -4.4899 -2.8229 1.3462 H 0 0 0 0 0 0 -5.4309 -3.1346 -0.1007 H 0 0 0 0 0 0 -4.9027 -5.2633 1.0445 H 0 0 0 0 0 0 -3.2065 -4.8758 1.0784 H 0 0 0 0 0 0 -4.8964 -5.4561 -1.4134 H 0 0 0 0 0 0 -2.8478 -5.0753 -2.7342 H 0 0 0 0 0 0 -1.9132 -4.7525 -1.3018 H 0 0 0 0 0 0 -4.1979 -3.0306 -2.3890 H 0 0 0 0 0 0 -2.4898 -2.6344 -2.3730 H 0 0 0 0 0 0 -5.0517 -7.7355 -1.6468 H 0 0 0 0 0 0 -3.8251 -8.8140 -1.0193 H 0 0 0 0 0 0 4.0784 2.9672 0.9647 H 0 0 0 0 0 0 4.0887 3.2789 -0.7859 H 0 0 0 0 0 0 -3.4235 -2.5636 -0.4695 N 0 3 0 0 0 0 -2.5186 -2.6757 -0.0109 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 26 1 0 0 0 10 27 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03491295 > -7.89088 > 4.9412e-05 > 1 > ZINC03491295-1000 $$$$ ZINC03500139 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.4704 0.9269 3.0057 C 0 0 0 0 0 0 7.9378 0.7550 1.5786 C 0 0 0 0 0 0 6.4063 0.8246 1.5110 C 0 0 0 0 0 0 5.8763 0.6516 0.0762 C 0 0 0 0 0 0 4.4129 0.7197 0.0234 N 0 0 0 0 0 0 3.6028 -0.3605 0.1524 C 0 0 0 0 0 0 3.9189 -1.5365 0.3288 O 0 0 0 0 0 0 2.2116 0.1434 0.0427 C 0 0 0 0 0 0 0.9888 -0.5423 0.1022 C 0 0 0 0 0 0 -0.1893 0.2312 -0.0408 C 0 0 0 0 0 0 -0.1296 1.6458 -0.2351 C 0 0 0 0 0 0 1.1335 2.2950 -0.2917 C 0 0 0 0 0 0 2.2811 1.4985 -0.1461 C 0 0 0 0 0 0 3.7178 1.8706 -0.1582 C 0 0 0 0 0 0 4.1551 3.0111 -0.3041 O 0 0 0 0 0 0 -1.3650 2.4687 -0.3866 C 0 0 0 0 0 0 -1.3501 3.6716 -0.6461 O 0 0 0 0 0 0 -2.4923 1.7554 -0.1963 O 0 0 0 0 0 0 -3.7793 2.3681 -0.3076 C 0 0 1 0 0 0 -3.7527 3.4149 0.0026 H 0 0 0 0 0 0 -4.2731 2.2768 -1.7623 C 0 0 0 0 0 0 -4.7475 1.6636 0.6561 C 0 0 0 0 0 0 -5.9573 1.8404 0.5840 O 0 0 0 0 0 0 -4.2372 0.8530 1.5771 N 0 0 0 0 0 0 8.1800 1.8917 3.4228 H 0 0 0 0 0 0 8.0902 0.1473 3.6666 H 0 0 0 0 0 0 9.5594 0.8734 3.0233 H 0 0 0 0 0 0 8.2799 -0.2014 1.1805 H 0 0 0 0 0 0 8.3689 1.5268 0.9393 H 0 0 0 0 0 0 6.0718 1.7826 1.9130 H 0 0 0 0 0 0 5.9824 0.0520 2.1549 H 0 0 0 0 0 0 6.2133 -0.3033 -0.3321 H 0 0 0 0 0 0 6.3020 1.4199 -0.5724 H 0 0 0 0 0 0 0.9564 -1.6135 0.2468 H 0 0 0 0 0 0 -1.1410 -0.2796 -0.0084 H 0 0 0 0 0 0 1.2206 3.3635 -0.4408 H 0 0 0 0 0 0 -5.2606 2.7276 -1.8702 H 0 0 0 0 0 0 -3.6003 2.8016 -2.4402 H 0 0 0 0 0 0 -4.3442 1.2402 -2.0924 H 0 0 0 0 0 0 -3.2396 0.7149 1.6019 H 0 0 0 0 0 0 -4.8653 0.3888 2.2123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03500139 > 19_S_18_22_21_20 > -0.18666 > 8.19509e-05 > 1 > 19_S_18_22_21_20 > 19_S_18_22_21_20 > ZINC03500139-1001 $$$$ ZINC03500153 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1926 -2.4321 3.0226 C 0 0 0 0 0 0 -0.0432 -1.8938 1.6068 C 0 0 0 0 0 0 0.0469 -0.3635 1.5378 C 0 0 0 0 0 0 -0.1904 0.1722 0.1143 C 0 0 0 0 0 0 -0.1020 1.6344 0.0601 N 0 0 0 0 0 0 -1.1614 2.4611 0.2448 C 0 0 0 0 0 0 -2.3318 2.1633 0.4800 O 0 0 0 0 0 0 -0.6418 3.8445 0.1112 C 0 0 0 0 0 0 -1.3041 5.0778 0.2078 C 0 0 0 0 0 0 -0.5202 6.2438 0.0275 C 0 0 0 0 0 0 0.8813 6.1626 -0.2390 C 0 0 0 0 0 0 1.5066 4.8895 -0.3306 C 0 0 0 0 0 0 0.7006 3.7541 -0.1464 C 0 0 0 0 0 0 1.0490 2.3118 -0.1792 C 0 0 0 0 0 0 2.1734 1.8568 -0.3839 O 0 0 0 0 0 0 1.7159 7.3847 -0.4310 C 0 0 0 0 0 0 2.9062 7.3518 -0.7423 O 0 0 0 0 0 0 1.0365 8.5232 -0.2181 O 0 0 0 0 0 0 1.6994 9.7730 -0.3901 C 0 0 0 0 0 0 0.7487 10.9142 -0.0216 C 0 0 0 0 0 0 1.0021 12.0703 -0.3336 O 0 0 0 0 0 0 -0.3574 10.6189 0.6544 N 0 0 0 0 0 0 1.1818 -2.1577 3.3905 H 0 0 0 0 0 0 -0.5463 -2.0411 3.7228 H 0 0 0 0 0 0 0.1229 -3.5201 3.0415 H 0 0 0 0 0 0 -1.0239 -2.2201 1.2575 H 0 0 0 0 0 0 0.6881 -2.3357 0.9285 H 0 0 0 0 0 0 1.0293 -0.0449 1.8909 H 0 0 0 0 0 0 -0.6851 0.0711 2.2207 H 0 0 0 0 0 0 -1.1700 -0.1489 -0.2453 H 0 0 0 0 0 0 0.5371 -0.2641 -0.5731 H 0 0 0 0 0 0 -2.3657 5.1263 0.4080 H 0 0 0 0 0 0 -1.0127 7.2030 0.0897 H 0 0 0 0 0 0 2.5647 4.7859 -0.5337 H 0 0 0 0 0 0 2.5842 9.8366 0.2461 H 0 0 0 0 0 0 2.0218 9.8954 -1.4259 H 0 0 0 0 0 0 -0.5396 9.6568 0.8907 H 0 0 0 0 0 0 -0.9856 11.3661 0.9017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 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 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03500153 > 1.61296 > 8.77076e-05 > 1 > ZINC03500153-1002 $$$$ ZINC03503256 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.0363 4.5779 0.5753 C 0 0 0 0 0 0 0.0845 3.3004 1.4231 C 0 0 0 0 0 0 -1.1391 2.5208 1.2755 N 0 0 0 0 0 0 -2.2478 2.6756 2.0138 C 0 0 0 0 0 0 -2.3387 3.5141 2.9064 O 0 0 0 0 0 0 -3.4331 1.7632 1.6954 C 0 0 0 0 0 0 -2.9548 0.5176 1.1972 O 0 0 0 0 0 0 -3.8328 -0.4189 0.8104 C 0 0 0 0 0 0 -5.0523 -0.2590 0.8254 O 0 0 0 0 0 0 -3.1758 -1.6754 0.3478 C 0 0 0 0 0 0 -1.7780 -1.8736 0.4504 C 0 0 0 0 0 0 -1.1946 -3.0724 -0.0050 C 0 0 0 0 0 0 -1.9972 -4.0854 -0.5702 C 0 0 0 0 0 0 -3.3978 -3.9149 -0.6538 C 0 0 0 0 0 0 -3.9724 -2.7055 -0.2036 C 0 0 0 0 0 0 -4.2736 -4.9650 -1.1807 N 0 3 0 0 0 0 -4.9725 -4.6825 -2.1465 O 0 0 0 0 0 0 -4.3321 -6.0172 -0.5548 O 0 5 0 0 0 0 -1.1784 -5.5693 -1.1705 S 0 0 0 0 0 0 -1.9306 -6.1070 -2.3104 O 0 0 0 0 0 0 0.2444 -5.2436 -1.3406 O 0 0 0 0 0 0 -1.2655 -6.7764 0.1951 C 0 0 0 0 0 0 -0.1004 4.3521 -0.4825 H 0 0 0 0 0 0 -0.7811 5.2283 0.8899 H 0 0 0 0 0 0 0.9624 5.1445 0.6766 H 0 0 0 0 0 0 0.2518 3.5521 2.4727 H 0 0 0 0 0 0 0.9296 2.6837 1.1160 H 0 0 0 0 0 0 -1.1594 1.7926 0.5776 H 0 0 0 0 0 0 -4.0685 2.2600 0.9600 H 0 0 0 0 0 0 -4.0244 1.6104 2.6004 H 0 0 0 0 0 0 -1.1375 -1.1128 0.8745 H 0 0 0 0 0 0 -0.1245 -3.2118 0.0609 H 0 0 0 0 0 0 -5.0443 -2.5795 -0.2823 H 0 0 0 0 0 0 -2.3006 -7.0363 0.4007 H 0 0 0 0 0 0 -0.7282 -7.6701 -0.1157 H 0 0 0 0 0 0 -0.7938 -6.3536 1.0788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03503256 > -57.5879 > 7.97481e-05 > 1 > ZINC03503256-1003 $$$$ ZINC03503335 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.9216 -1.6765 0.3353 C 0 0 0 0 0 0 0.5041 -0.8550 1.5684 C 0 0 1 0 0 0 1.0761 -1.1872 2.4374 H 0 0 0 0 0 0 0.8337 0.6353 1.3863 C 0 0 0 0 0 0 1.9007 0.9963 0.9058 O 0 0 0 0 0 0 -0.0717 1.5306 1.7666 N 0 0 0 0 0 0 -0.9029 -0.9926 1.7836 O 0 0 0 0 0 0 -1.3932 -1.9877 2.5469 C 0 0 0 0 0 0 -0.6964 -2.8207 3.1241 O 0 0 0 0 0 0 -2.8824 -1.9705 2.6292 C 0 0 0 0 0 0 -3.6673 -1.0892 1.8477 C 0 0 0 0 0 0 -5.0716 -1.0987 1.9600 C 0 0 0 0 0 0 -5.7088 -1.9846 2.8539 C 0 0 0 0 0 0 -4.9413 -2.8913 3.6197 C 0 0 0 0 0 0 -3.5333 -2.8674 3.5076 C 0 0 0 0 0 0 -5.5664 -3.8672 4.5164 N 0 3 0 0 0 0 -5.2533 -3.8247 5.7001 O 0 0 0 0 0 0 -6.2726 -4.7297 4.0068 O 0 5 0 0 0 0 -7.5009 -1.9087 2.9777 S 0 0 0 0 0 0 -7.9047 -2.2636 4.3434 O 0 0 0 0 0 0 -7.9217 -0.6163 2.4193 O 0 0 0 0 0 0 -8.1362 -3.1870 1.8410 C 0 0 0 0 0 0 0.7112 -2.7363 0.4771 H 0 0 0 0 0 0 1.9913 -1.5807 0.1445 H 0 0 0 0 0 0 0.3951 -1.3439 -0.5596 H 0 0 0 0 0 0 -0.9476 1.2109 2.1467 H 0 0 0 0 0 0 0.1430 2.5079 1.6519 H 0 0 0 0 0 0 -3.2065 -0.3973 1.1562 H 0 0 0 0 0 0 -5.6655 -0.4123 1.3724 H 0 0 0 0 0 0 -2.9535 -3.5575 4.1065 H 0 0 0 0 0 0 -7.8283 -4.1738 2.1763 H 0 0 0 0 0 0 -9.2228 -3.1301 1.8498 H 0 0 0 0 0 0 -7.7669 -2.9907 0.8374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03503335 > 2_S_7_4_1_3 > -75.839 > 0.00013311 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03503335-1004 $$$$ ZINC03503488 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.7868 4.4938 0.2113 C 0 0 0 0 0 0 -3.7633 3.6552 1.4679 S 0 0 0 0 0 0 -4.6407 3.2154 2.5592 O 0 0 0 0 0 0 -2.6504 4.5670 1.7666 O 0 0 0 0 0 0 -3.0661 2.2119 0.6534 C 0 0 0 0 0 0 -1.7757 2.3289 0.0956 C 0 0 0 0 0 0 -1.1652 1.2205 -0.5238 C 0 0 0 0 0 0 -1.8422 -0.0206 -0.5947 C 0 0 0 0 0 0 -3.1428 -0.1207 -0.0486 C 0 0 0 0 0 0 -3.7671 0.9878 0.5655 C 0 0 0 0 0 0 -5.1311 0.8400 1.0803 N 0 3 0 0 0 0 -5.3203 -0.0188 1.9335 O 0 0 0 0 0 0 -6.0107 1.5051 0.5455 O 0 5 0 0 0 0 -1.2293 -1.2208 -1.2337 C 0 0 0 0 0 0 -1.8296 -2.2816 -1.3980 O 0 0 0 0 0 0 0.0457 -1.0236 -1.5988 O 0 0 0 0 0 0 0.7584 -2.0697 -2.2523 C 0 0 0 0 0 0 2.1950 -1.6193 -2.5208 C 0 0 0 0 0 0 2.8087 -2.0677 -3.4857 O 0 0 0 0 0 0 2.7277 -0.7405 -1.6598 N 0 0 0 0 0 0 4.0467 -0.2022 -1.7317 C 0 0 0 0 0 0 4.7583 0.0995 -0.4299 C 0 0 0 0 0 0 4.2498 1.2295 -1.2827 C 0 0 0 0 0 0 -5.6150 3.8556 -0.0851 H 0 0 0 0 0 0 -5.1804 5.4052 0.6568 H 0 0 0 0 0 0 -4.1685 4.7429 -0.6476 H 0 0 0 0 0 0 -1.2475 3.2700 0.1616 H 0 0 0 0 0 0 -0.1736 1.3389 -0.9381 H 0 0 0 0 0 0 -3.6829 -1.0570 -0.1008 H 0 0 0 0 0 0 0.7832 -2.9696 -1.6351 H 0 0 0 0 0 0 0.2777 -2.3255 -3.1985 H 0 0 0 0 0 0 2.1297 -0.4320 -0.9092 H 0 0 0 0 0 0 4.6770 -0.5403 -2.5546 H 0 0 0 0 0 0 4.2348 -0.1029 0.5027 H 0 0 0 0 0 0 5.8347 -0.0612 -0.3998 H 0 0 0 0 0 0 4.9872 1.8223 -1.8212 H 0 0 0 0 0 0 3.3860 1.7839 -0.9207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 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 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03503488 > -42.769 > 0.000102226 > 1 > ZINC03503488-1005 $$$$ ZINC03506056 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0257 -2.7505 -0.3699 C 0 0 0 0 0 0 1.2117 -2.1651 -0.1162 C 0 0 0 0 0 0 1.3763 -0.6989 -0.1378 C 0 0 0 0 0 0 0.7060 0.0901 -1.0973 C 0 0 0 0 0 0 0.8579 1.4899 -1.1081 C 0 0 0 0 0 0 1.6749 2.1351 -0.1599 C 0 0 0 0 0 0 2.3425 1.3477 0.8097 C 0 0 0 0 0 0 2.1907 -0.0527 0.8182 C 0 0 0 0 0 0 1.7657 3.5068 -0.2439 O 0 0 0 0 0 0 2.5839 4.1855 0.7098 C 0 0 0 0 0 0 2.5410 5.6900 0.4336 C 0 0 0 0 0 0 3.1561 6.4825 1.1361 O 0 0 0 0 0 0 1.8120 6.1032 -0.5964 N 0 0 0 0 0 0 2.3794 -2.8692 0.1326 N 0 0 0 0 0 0 2.4501 -4.2571 0.1476 N 0 0 0 0 0 0 3.6341 -4.8693 0.2559 C 0 0 0 0 0 0 4.6860 -4.2342 0.3446 O 0 0 0 0 0 0 3.5715 -6.3609 0.2611 C 0 0 0 0 0 0 4.5852 -7.0986 1.1127 C 0 0 0 0 0 0 4.7175 -7.1092 -0.3897 C 0 0 0 0 0 0 -0.1036 -3.8210 -0.3818 H 0 0 0 0 0 0 -0.8543 -2.1564 -0.5700 H 0 0 0 0 0 0 0.0793 -0.3771 -1.8422 H 0 0 0 0 0 0 0.3417 2.0751 -1.8545 H 0 0 0 0 0 0 2.9757 1.7908 1.5630 H 0 0 0 0 0 0 2.6978 -0.6300 1.5777 H 0 0 0 0 0 0 2.2253 4.0076 1.7248 H 0 0 0 0 0 0 3.6196 3.8489 0.6418 H 0 0 0 0 0 0 1.3280 5.4010 -1.1362 H 0 0 0 0 0 0 1.7634 7.0861 -0.8052 H 0 0 0 0 0 0 3.2766 -2.3950 0.1861 H 0 0 0 0 0 0 1.5729 -4.7482 0.0794 H 0 0 0 0 0 0 2.5832 -6.8091 0.1771 H 0 0 0 0 0 0 5.3115 -6.5116 1.6734 H 0 0 0 0 0 0 4.2499 -8.0085 1.6056 H 0 0 0 0 0 0 4.4725 -8.0264 -0.9208 H 0 0 0 0 0 0 5.5314 -6.5292 -0.8230 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03506056 > -27.4451 > 7.51869e-05 > 1 > ZINC03506056-1006 $$$$ ZINC03509430 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.3797 5.1876 -2.5417 C 0 0 0 0 0 0 3.1330 4.5278 -1.4689 N 0 0 0 0 0 0 3.8792 3.3315 -1.8760 C 0 0 0 0 0 0 2.4921 4.5817 0.1362 S 0 0 0 0 0 0 1.9572 5.9348 0.3492 O 0 0 0 0 0 0 3.5100 4.0188 1.0345 O 0 0 0 0 0 0 1.1123 3.4417 0.0530 C 0 0 0 0 0 0 1.2978 2.0864 0.3631 C 0 0 0 0 0 0 0.2006 1.2090 0.2976 C 0 0 0 0 0 0 -1.0880 1.6691 -0.0672 C 0 0 0 0 0 0 -1.2693 3.0497 -0.3979 C 0 0 0 0 0 0 -0.1530 3.9192 -0.3237 C 0 0 0 0 0 0 -2.5589 3.6463 -0.8683 C 0 0 0 0 0 0 -3.3858 3.0748 -1.5788 O 0 0 0 0 0 0 -2.7071 4.9142 -0.4432 O 0 0 0 0 0 0 -3.8749 5.6452 -0.8039 C 0 0 0 0 0 0 -3.7871 7.0666 -0.2415 C 0 0 0 0 0 0 -4.6596 7.8904 -0.4830 O 0 0 0 0 0 0 -2.7405 7.3860 0.5146 N 0 0 0 0 0 0 -2.0942 0.7651 -0.0412 N 0 0 0 0 0 0 -2.0356 -0.5682 -0.6310 C 0 0 0 0 0 0 -3.4017 -1.2026 -0.3786 C 0 0 0 0 0 0 -3.8490 -0.5426 0.9187 C 0 0 0 0 0 0 -3.2864 0.8724 0.7950 C 0 0 0 0 0 0 2.0468 6.1749 -2.2184 H 0 0 0 0 0 0 3.0024 5.3211 -3.4265 H 0 0 0 0 0 0 1.5034 4.5984 -2.8129 H 0 0 0 0 0 0 4.5862 3.0435 -1.0967 H 0 0 0 0 0 0 3.1994 2.4972 -2.0506 H 0 0 0 0 0 0 4.4481 3.5203 -2.7867 H 0 0 0 0 0 0 2.2739 1.7317 0.6603 H 0 0 0 0 0 0 0.3550 0.1748 0.5663 H 0 0 0 0 0 0 -0.2422 4.9660 -0.5747 H 0 0 0 0 0 0 -3.9763 5.7017 -1.8894 H 0 0 0 0 0 0 -4.7693 5.1605 -0.4083 H 0 0 0 0 0 0 -2.0362 6.6885 0.6991 H 0 0 0 0 0 0 -2.6764 8.3210 0.8833 H 0 0 0 0 0 0 -1.8066 -0.5210 -1.6967 H 0 0 0 0 0 0 -1.2588 -1.1592 -0.1453 H 0 0 0 0 0 0 -3.3617 -2.2905 -0.3177 H 0 0 0 0 0 0 -4.0865 -0.9330 -1.1841 H 0 0 0 0 0 0 -3.3906 -1.0496 1.7688 H 0 0 0 0 0 0 -4.9304 -0.5582 1.0579 H 0 0 0 0 0 0 -3.0572 1.3002 1.7721 H 0 0 0 0 0 0 -4.0227 1.5146 0.3122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 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 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03509430 > -13.8501 > 0.000101785 > 1 > ZINC03509430-1007 $$$$ ZINC03510246 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 4.6393 7.3478 -2.0460 C 0 0 0 0 0 0 3.6195 7.2225 -0.9037 C 0 0 0 0 0 0 2.4918 8.2536 -1.0805 C 0 0 0 0 0 0 3.0882 5.7782 -0.8027 C 0 0 0 0 0 0 2.2624 5.5051 0.4659 C 0 0 0 0 0 0 1.8580 4.1061 0.5296 N 0 0 0 0 0 0 1.1455 3.5931 1.5424 C 0 0 0 0 0 0 0.7853 4.2781 2.4960 O 0 0 0 0 0 0 0.9034 2.2864 1.3631 N 0 0 0 0 0 0 0.2102 1.4454 2.1531 C 0 0 0 0 0 0 -0.3414 1.7389 3.2112 O 0 0 0 0 0 0 0.1356 -0.0004 1.6798 C 0 0 0 0 0 0 0.1444 -0.1985 -0.1307 S 0 0 0 0 0 0 -0.1940 -1.9374 -0.2870 C 0 0 0 0 0 0 0.0305 -2.7003 0.7790 N 0 0 0 0 0 0 -0.2233 -3.9998 0.6278 C 0 0 0 0 0 0 -0.6904 -4.5375 -0.5758 C 0 0 0 0 0 0 -0.8759 -3.6240 -1.6187 C 0 0 0 0 0 0 -0.6271 -2.3218 -1.4816 N 0 0 0 0 0 0 -1.3136 -4.0118 -2.8167 N 0 0 0 0 0 0 -0.0031 -4.7656 1.6965 N 0 0 0 0 0 0 4.1849 7.1259 -3.0122 H 0 0 0 0 0 0 5.0516 8.3562 -2.0977 H 0 0 0 0 0 0 5.4763 6.6628 -1.9069 H 0 0 0 0 0 0 4.1439 7.4558 0.0246 H 0 0 0 0 0 0 2.8946 9.2623 -1.1782 H 0 0 0 0 0 0 1.8986 8.0476 -1.9720 H 0 0 0 0 0 0 1.8158 8.2651 -0.2256 H 0 0 0 0 0 0 3.9372 5.0929 -0.8147 H 0 0 0 0 0 0 2.4957 5.5448 -1.6888 H 0 0 0 0 0 0 1.3673 6.1287 0.4880 H 0 0 0 0 0 0 2.8434 5.7531 1.3565 H 0 0 0 0 0 0 2.1326 3.5191 -0.2394 H 0 0 0 0 0 0 1.2661 1.8610 0.5302 H 0 0 0 0 0 0 0.9700 -0.5537 2.1109 H 0 0 0 0 0 0 -0.7789 -0.4454 2.0742 H 0 0 0 0 0 0 -0.8909 -5.5910 -0.6936 H 0 0 0 0 0 0 -1.4694 -3.3211 -3.5351 H 0 0 0 0 0 0 -1.5758 -4.9628 -3.0196 H 0 0 0 0 0 0 -0.2300 -5.7467 1.7170 H 0 0 0 0 0 0 0.2778 -4.3359 2.5650 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 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03510246 > -185.134 > 0.000137525 > 1 > ZINC03510246-1008 $$$$ ZINC03511560 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.7457 0.7541 -2.0453 C 0 0 0 0 0 0 -3.1219 0.5325 -0.5684 C 0 0 1 0 0 0 -3.0115 1.4780 -0.0369 H 0 0 0 0 0 0 -4.6121 0.1831 -0.4228 C 0 0 0 0 0 0 -5.4555 0.8047 -1.0635 O 0 0 0 0 0 0 -4.9260 -0.8199 0.4094 N 0 0 0 0 0 0 -6.2565 -1.2387 0.8452 C 0 0 0 0 0 0 -7.2135 -0.1164 1.2249 C 0 0 0 0 0 0 -6.8074 0.8840 2.1487 C 0 0 0 0 0 0 -7.6860 1.9276 2.5193 C 0 0 0 0 0 0 -8.9676 1.9369 1.9475 C 0 0 0 0 0 0 -9.3682 0.9662 1.0532 C 0 0 0 0 0 0 -8.5153 -0.0803 0.6684 C 0 0 0 0 0 0 -10.6437 1.2097 0.6589 O 0 0 0 0 0 0 -11.0324 2.3842 1.3238 C 0 0 0 0 0 0 -9.9781 2.8214 2.1424 O 0 0 0 0 0 0 -2.0081 -0.7000 0.2093 S 0 0 0 0 0 0 -0.5479 0.2653 0.3969 C 0 0 0 0 0 0 0.6489 -0.3170 0.5411 N 0 0 0 0 0 0 0.8523 -1.3001 0.5495 H 0 0 0 0 0 0 1.4708 0.7268 0.6599 C 0 0 0 0 0 0 0.8596 1.9043 0.6033 N 0 0 0 0 0 0 -0.4798 1.6000 0.4330 N 0 0 0 0 0 0 2.8261 0.5472 0.8256 N 0 0 0 0 0 0 -3.3845 1.5076 -2.5084 H 0 0 0 0 0 0 -1.7184 1.1028 -2.1469 H 0 0 0 0 0 0 -2.8488 -0.1653 -2.6219 H 0 0 0 0 0 0 -4.1343 -1.2781 0.8365 H 0 0 0 0 0 0 -6.6970 -1.8363 0.0459 H 0 0 0 0 0 0 -6.1493 -1.9023 1.7034 H 0 0 0 0 0 0 -5.8132 0.8560 2.5695 H 0 0 0 0 0 0 -7.3845 2.6960 3.2151 H 0 0 0 0 0 0 -8.8496 -0.8240 -0.0391 H 0 0 0 0 0 0 -11.9131 2.1851 1.9352 H 0 0 0 0 0 0 -11.2682 3.1564 0.5906 H 0 0 0 0 0 0 3.2806 -0.3507 0.8630 H 0 0 0 0 0 0 3.4152 1.3640 0.9094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 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 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 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 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03511560 > 2_S_17_4_1_3 > -45.1375 > 0.000138807 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03511560-1009 $$$$ ZINC03513019 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 8.1869 8.1560 0.9491 C 0 0 0 0 0 0 7.7337 7.4020 -0.3179 C 0 0 0 0 0 0 8.9141 6.5663 -0.8435 C 0 0 0 0 0 0 7.3032 8.3957 -1.4162 C 0 0 0 0 0 0 6.6480 6.4628 -0.0073 N 0 0 0 0 0 0 5.4212 6.7329 0.4787 C 0 0 0 0 0 0 5.0421 7.8723 0.7355 O 0 0 0 0 0 0 4.7004 5.6108 0.6324 N 0 0 0 0 0 0 3.4413 5.4825 1.0897 C 0 0 0 0 0 0 2.7038 6.3915 1.4634 O 0 0 0 0 0 0 2.9147 4.0550 1.1228 C 0 0 0 0 0 0 2.7084 3.3574 -0.5420 S 0 0 0 0 0 0 1.9907 1.8209 -0.0862 C 0 0 0 0 0 0 1.1324 1.1817 -0.8904 N 0 0 0 0 0 0 0.7965 1.4809 -1.7884 H 0 0 0 0 0 0 0.8433 0.0825 -0.1926 C 0 0 0 0 0 0 1.4698 0.0031 0.9762 N 0 0 0 0 0 0 2.2326 1.1561 1.0485 N 0 0 0 0 0 0 -0.0320 -0.8592 -0.6849 N 0 0 0 0 0 0 8.4688 7.4688 1.7474 H 0 0 0 0 0 0 9.0497 8.7906 0.7438 H 0 0 0 0 0 0 7.4032 8.8068 1.3391 H 0 0 0 0 0 0 8.6467 6.0126 -1.7446 H 0 0 0 0 0 0 9.7646 7.2010 -1.0969 H 0 0 0 0 0 0 9.2607 5.8463 -0.1009 H 0 0 0 0 0 0 6.4993 9.0520 -1.0803 H 0 0 0 0 0 0 8.1317 9.0396 -1.7130 H 0 0 0 0 0 0 6.9526 7.8801 -2.3107 H 0 0 0 0 0 0 6.8720 5.4990 -0.1843 H 0 0 0 0 0 0 5.1361 4.7471 0.3705 H 0 0 0 0 0 0 1.9517 4.0410 1.6355 H 0 0 0 0 0 0 3.5928 3.4333 1.7082 H 0 0 0 0 0 0 -0.5213 -0.7788 -1.5617 H 0 0 0 0 0 0 -0.2371 -1.6714 -0.1194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03513019 > -65.5716 > 0.000102829 > 1 > ZINC03513019-1010 $$$$ ZINC03516066 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -6.9048 -5.8003 0.5807 C 0 0 0 0 0 0 -6.0226 -4.5690 0.5989 C 0 0 0 0 0 0 -4.6306 -4.6976 0.7800 C 0 0 0 0 0 0 -3.8120 -3.5514 0.8029 C 0 0 0 0 0 0 -4.3782 -2.2672 0.6429 C 0 0 0 0 0 0 -5.7735 -2.1433 0.4726 C 0 0 0 0 0 0 -6.5929 -3.2886 0.4490 C 0 0 0 0 0 0 -3.5416 -1.0687 0.6533 C 0 0 0 0 0 0 -3.8497 0.0390 1.3415 N 0 0 0 0 0 0 -2.8298 0.9548 1.1061 N 0 0 0 0 0 0 -1.9734 0.3473 0.2815 C 0 0 0 0 0 0 -2.3873 -0.8925 -0.0161 N 0 0 0 0 0 0 -1.7491 -1.8097 -0.8874 N 0 0 0 0 0 0 -0.4953 1.0547 -0.3684 S 0 0 0 0 0 0 -0.2250 2.3388 0.8914 C 0 0 0 0 0 0 1.0862 3.0898 0.6989 C 0 0 0 0 0 0 1.8875 3.1235 1.6299 O 0 0 0 0 0 0 1.2431 3.6626 -0.5087 N 0 0 0 0 0 0 2.2819 4.3802 -0.9608 C 0 0 0 0 0 0 3.3030 4.6590 -0.3385 O 0 0 0 0 0 0 2.0898 4.7859 -2.2233 N 0 0 0 0 0 0 3.0635 5.5839 -2.9576 C 0 0 0 0 0 0 -7.2531 -6.0280 1.5885 H 0 0 0 0 0 0 -7.7760 -5.6461 -0.0567 H 0 0 0 0 0 0 -6.3607 -6.6657 0.2014 H 0 0 0 0 0 0 -4.1871 -5.6747 0.9093 H 0 0 0 0 0 0 -2.7493 -3.6628 0.9596 H 0 0 0 0 0 0 -6.2163 -1.1632 0.3618 H 0 0 0 0 0 0 -7.6602 -3.1778 0.3198 H 0 0 0 0 0 0 -0.9483 -2.1829 -0.3974 H 0 0 0 0 0 0 -2.3965 -2.5693 -1.0484 H 0 0 0 0 0 0 -1.0495 3.0521 0.8783 H 0 0 0 0 0 0 -0.2250 1.8727 1.8780 H 0 0 0 0 0 0 0.4801 3.5129 -1.1413 H 0 0 0 0 0 0 1.2427 4.5433 -2.7092 H 0 0 0 0 0 0 4.0136 5.0534 -3.0408 H 0 0 0 0 0 0 2.7022 5.7994 -3.9630 H 0 0 0 0 0 0 3.2480 6.5318 -2.4490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 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 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03516066 > -7.05399 > 6.2821e-05 > 1 > ZINC03516066-1011 $$$$ ZINC03517387 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.0460 2.8429 8.3099 C 0 0 0 0 0 0 -0.4091 1.3650 8.0962 C 0 0 0 0 0 0 -0.3269 0.9793 6.6105 C 0 0 0 0 0 0 -1.2151 1.8920 5.7430 C 0 0 0 0 0 0 -0.8527 3.3751 5.9622 C 0 0 0 0 0 0 -0.9305 3.7581 7.4486 C 0 0 0 0 0 0 -1.0643 1.5308 4.3365 N 0 0 0 0 0 0 -2.0161 1.6870 3.4030 C 0 0 0 0 0 0 -3.1164 2.1662 3.6636 O 0 0 0 0 0 0 -1.5992 1.2643 2.1998 N 0 0 0 0 0 0 -2.2731 1.2658 1.0352 C 0 0 0 0 0 0 -3.4233 1.6600 0.8583 O 0 0 0 0 0 0 -1.4947 0.7258 -0.1560 C 0 0 0 0 0 0 -0.0963 1.7942 -0.6076 S 0 0 0 0 0 0 0.4338 0.9273 -2.0399 C 0 0 0 0 0 0 1.0315 1.5564 -3.0592 N 0 0 0 0 0 0 1.2278 2.5379 -3.1421 H 0 0 0 0 0 0 1.2755 0.5610 -3.9127 C 0 0 0 0 0 0 0.8755 -0.6307 -3.4829 N 0 0 0 0 0 0 0.3169 -0.3897 -2.2393 N 0 0 0 0 0 0 1.8930 0.7986 -5.1200 N 0 0 0 0 0 0 -0.1549 3.1046 9.3632 H 0 0 0 0 0 0 1.0034 3.0043 8.0594 H 0 0 0 0 0 0 -1.4189 1.1796 8.4655 H 0 0 0 0 0 0 0.2546 0.7296 8.6835 H 0 0 0 0 0 0 -0.6285 -0.0621 6.4890 H 0 0 0 0 0 0 0.7115 1.0435 6.2824 H 0 0 0 0 0 0 -2.2543 1.7374 6.0443 H 0 0 0 0 0 0 0.1529 3.5745 5.5897 H 0 0 0 0 0 0 -1.5272 4.0131 5.3885 H 0 0 0 0 0 0 -1.9657 3.6910 7.7866 H 0 0 0 0 0 0 -0.6315 4.7986 7.5805 H 0 0 0 0 0 0 -0.1785 1.1327 4.0769 H 0 0 0 0 0 0 -0.6650 0.9060 2.1397 H 0 0 0 0 0 0 -2.1659 0.6386 -1.0118 H 0 0 0 0 0 0 -1.1399 -0.2801 0.0705 H 0 0 0 0 0 0 2.1713 1.7093 -5.4480 H 0 0 0 0 0 0 2.0471 0.0201 -5.7459 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 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 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 13 36 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03517387 > -64.4709 > 9.54746e-05 > 1 > ZINC03517387-1012 $$$$ ZINC03517670 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0701 1.3007 0.1721 C 0 0 0 0 0 0 0.1088 -0.1071 0.1196 C 0 0 0 0 0 0 1.3324 -0.7629 -0.1129 C 0 0 0 0 0 0 2.5171 -0.0253 -0.3007 C 0 0 0 0 0 0 2.4770 1.3826 -0.2482 C 0 0 0 0 0 0 1.2539 2.0484 -0.0129 C 0 0 0 0 0 0 1.2130 3.5635 0.0486 C 0 0 0 0 0 0 1.4452 4.0898 1.4719 C 0 0 0 0 0 0 1.4019 5.5463 1.5064 N 0 0 0 0 0 0 1.5753 6.2628 2.6216 C 0 0 0 0 0 0 1.7866 5.7409 3.7136 O 0 0 0 0 0 0 1.4980 7.7885 2.4771 C 0 0 0 0 0 0 2.6688 8.5495 3.1246 C 0 0 0 0 0 0 1.6534 9.5483 3.6898 C 0 0 0 0 0 0 0.5736 8.4785 3.4961 C 0 0 0 0 0 0 1.3637 -2.5511 -0.2006 S 0 0 0 0 0 0 2.6466 -2.9730 -0.7778 O 0 0 0 0 0 0 0.8700 -3.1141 1.0620 O 0 0 0 0 0 0 0.1870 -2.8921 -1.3782 N 0 0 0 0 0 0 -0.8700 1.8006 0.3582 H 0 0 0 0 0 0 -0.7879 -0.6935 0.2602 H 0 0 0 0 0 0 3.4485 -0.5431 -0.4799 H 0 0 0 0 0 0 3.3891 1.9462 -0.3858 H 0 0 0 0 0 0 1.9679 3.9648 -0.6292 H 0 0 0 0 0 0 0.2478 3.9062 -0.3270 H 0 0 0 0 0 0 0.6878 3.6908 2.1496 H 0 0 0 0 0 0 2.4125 3.7492 1.8465 H 0 0 0 0 0 0 1.2327 6.0424 0.6462 H 0 0 0 0 0 0 1.3058 8.1250 1.4571 H 0 0 0 0 0 0 3.1854 7.9854 3.9044 H 0 0 0 0 0 0 3.3745 8.9814 2.4148 H 0 0 0 0 0 0 1.5099 10.4179 3.0464 H 0 0 0 0 0 0 1.8276 9.8363 4.7273 H 0 0 0 0 0 0 -0.3597 8.8549 3.0769 H 0 0 0 0 0 0 0.3944 7.8908 4.3992 H 0 0 0 0 0 0 0.5745 -2.6742 -2.2931 H 0 0 0 0 0 0 -0.0430 -3.8812 -1.3132 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03517670 > -18.1725 > 0.000103939 > 1 > ZINC03517670-1013 $$$$ ZINC03521662 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.1907 -7.0717 -0.1115 C 0 0 0 0 0 0 6.1994 -6.1391 -0.7772 C 0 0 0 0 0 0 6.4635 -5.6247 -2.0616 C 0 0 0 0 0 0 5.5379 -4.7690 -2.6899 C 0 0 0 0 0 0 4.3318 -4.4099 -2.0384 C 0 0 0 0 0 0 4.0844 -4.9158 -0.7403 C 0 0 0 0 0 0 5.0044 -5.7867 -0.1201 C 0 0 0 0 0 0 2.8983 -4.5714 -0.0593 N 0 0 0 0 0 0 2.5926 -3.3376 0.3644 C 0 0 0 0 0 0 1.3991 -3.3650 0.9561 N 0 0 0 0 0 0 1.0044 -4.6921 0.8783 N 0 0 0 0 0 0 1.9043 -5.4220 0.2847 N 0 0 0 0 0 0 3.6108 -1.9003 0.1980 S 0 0 0 0 0 0 2.3334 -0.6607 -0.2052 C 0 0 1 0 0 0 1.5622 -0.7079 0.5644 H 0 0 0 0 0 0 2.9362 0.7547 -0.1470 C 0 0 0 0 0 0 1.6712 -0.9437 -1.5649 C 0 0 0 0 0 0 2.0972 -0.3722 -2.5685 O 0 0 0 0 0 0 0.6659 -1.8391 -1.5358 N 0 0 0 0 0 0 -0.0448 -2.3314 -2.5581 C 0 0 0 0 0 0 0.0292 -2.0099 -3.7362 O 0 0 0 0 0 0 -0.8985 -3.2734 -2.1792 N 0 0 0 0 0 0 3.3689 -3.5977 -2.6001 O 0 0 0 0 0 0 3.5908 -3.0839 -3.9070 C 0 0 0 0 0 0 6.9811 -8.1049 -0.3898 H 0 0 0 0 0 0 8.2115 -6.8357 -0.4139 H 0 0 0 0 0 0 7.1363 -6.9914 0.9747 H 0 0 0 0 0 0 7.3759 -5.8903 -2.5771 H 0 0 0 0 0 0 5.7757 -4.4048 -3.6776 H 0 0 0 0 0 0 4.7878 -6.1802 0.8630 H 0 0 0 0 0 0 3.3047 0.9849 0.8525 H 0 0 0 0 0 0 3.7709 0.8594 -0.8417 H 0 0 0 0 0 0 2.1950 1.5111 -0.4086 H 0 0 0 0 0 0 0.4652 -2.2078 -0.6211 H 0 0 0 0 0 0 -0.9699 -3.6136 -1.2344 H 0 0 0 0 0 0 -1.4551 -3.6799 -2.9153 H 0 0 0 0 0 0 3.7092 -3.8844 -4.6381 H 0 0 0 0 0 0 2.7316 -2.4887 -4.2151 H 0 0 0 0 0 0 4.4658 -2.4333 -3.9340 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 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 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 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03521662 > 14_S_13_17_16_15 > -36.8293 > 5.612e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03521662-1014 $$$$ ZINC03521764 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -10.8624 -1.3970 3.0493 C 0 0 0 0 0 0 -9.6875 -1.0159 2.1723 C 0 0 0 0 0 0 -9.7511 0.1383 1.3657 C 0 0 0 0 0 0 -8.6589 0.4911 0.5492 C 0 0 0 0 0 0 -7.4936 -0.3067 0.5312 C 0 0 0 0 0 0 -7.4378 -1.4648 1.3364 C 0 0 0 0 0 0 -8.5289 -1.8186 2.1538 C 0 0 0 0 0 0 -6.3468 0.0517 -0.3021 C 0 0 0 0 0 0 -5.6245 -0.8489 -0.9892 N 0 0 0 0 0 0 -4.6095 -0.1487 -1.6310 N 0 0 0 0 0 0 -4.7676 1.1281 -1.2708 C 0 0 0 0 0 0 -5.8267 1.2826 -0.4665 N 0 0 0 0 0 0 -6.2250 2.4823 0.1725 N 0 0 0 0 0 0 -3.6518 2.4294 -1.6756 S 0 0 0 0 0 0 -2.1475 1.7270 -0.9182 C 0 0 1 0 0 0 -1.9072 0.8155 -1.4673 H 0 0 0 0 0 0 -0.9624 2.6937 -1.0851 C 0 0 0 0 0 0 -2.3731 1.3578 0.5580 C 0 0 0 0 0 0 -2.2880 2.2404 1.4100 O 0 0 0 0 0 0 -2.7192 0.0751 0.7810 N 0 0 0 0 0 0 -3.0458 -0.5122 1.9392 C 0 0 0 0 0 0 -3.0115 -0.0165 3.0562 O 0 0 0 0 0 0 -3.4592 -1.7624 1.7802 N 0 0 0 0 0 0 -11.5397 -2.0558 2.5054 H 0 0 0 0 0 0 -10.5259 -1.9155 3.9476 H 0 0 0 0 0 0 -11.4194 -0.5132 3.3615 H 0 0 0 0 0 0 -10.6373 0.7568 1.3680 H 0 0 0 0 0 0 -8.7215 1.3750 -0.0690 H 0 0 0 0 0 0 -6.5517 -2.0829 1.3285 H 0 0 0 0 0 0 -8.4718 -2.7078 2.7652 H 0 0 0 0 0 0 -6.3327 2.2723 1.1561 H 0 0 0 0 0 0 -5.4537 3.1324 0.0942 H 0 0 0 0 0 0 -1.1701 3.6600 -0.6228 H 0 0 0 0 0 0 -0.0589 2.2957 -0.6212 H 0 0 0 0 0 0 -0.7437 2.8697 -2.1382 H 0 0 0 0 0 0 -2.7944 -0.4855 -0.0509 H 0 0 0 0 0 0 -3.5635 -2.2027 0.8802 H 0 0 0 0 0 0 -3.7030 -2.2532 2.6270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03521764 > 15_S_14_18_17_16 > -26.5496 > 0.000120609 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03521764-1015 $$$$ ZINC03521765 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.6743 -6.1393 5.5845 C 0 0 0 0 0 0 -1.1679 -5.1482 4.5570 C 0 0 0 0 0 0 -0.8260 -5.5927 3.2636 C 0 0 0 0 0 0 -0.3559 -4.6765 2.3025 C 0 0 0 0 0 0 -0.2184 -3.3115 2.6297 C 0 0 0 0 0 0 -0.5695 -2.8670 3.9232 C 0 0 0 0 0 0 -1.0411 -3.7822 4.8840 C 0 0 0 0 0 0 0.2708 -2.3697 1.6289 C 0 0 0 0 0 0 -0.2556 -2.2571 0.3998 N 0 0 0 0 0 0 0.4200 -1.2179 -0.2325 N 0 0 0 0 0 0 1.3220 -0.7823 0.6503 C 0 0 0 0 0 0 1.2655 -1.4801 1.7926 N 0 0 0 0 0 0 2.0360 -1.2537 2.9594 N 0 0 0 0 0 0 2.3457 0.6331 0.4153 S 0 0 0 0 0 0 1.0595 1.9125 0.6255 C 0 0 2 0 0 0 0.4147 1.8575 -0.2526 H 0 0 0 0 0 0 1.6937 3.3127 0.6632 C 0 0 0 0 0 0 0.2090 1.6482 1.8775 C 0 0 0 0 0 0 0.7112 1.8448 2.9834 O 0 0 0 0 0 0 -1.0060 1.1130 1.6467 N 0 0 0 0 0 0 -1.8716 0.6157 2.5410 C 0 0 0 0 0 0 -1.7367 0.5803 3.7564 O 0 0 0 0 0 0 -2.9483 0.0835 1.9802 N 0 0 0 0 0 0 -0.9162 -6.8968 5.7849 H 0 0 0 0 0 0 -1.9205 -5.6481 6.5264 H 0 0 0 0 0 0 -2.5716 -6.6389 5.2184 H 0 0 0 0 0 0 -0.9253 -6.6368 3.0029 H 0 0 0 0 0 0 -0.0994 -5.0194 1.3100 H 0 0 0 0 0 0 -0.4933 -1.8191 4.1800 H 0 0 0 0 0 0 -1.3087 -3.4264 5.8689 H 0 0 0 0 0 0 1.8529 -0.3023 3.2585 H 0 0 0 0 0 0 1.6777 -1.8664 3.6788 H 0 0 0 0 0 0 2.2280 3.5267 -0.2624 H 0 0 0 0 0 0 2.4053 3.4030 1.4854 H 0 0 0 0 0 0 0.9374 4.0872 0.7962 H 0 0 0 0 0 0 -1.2451 1.0191 0.6757 H 0 0 0 0 0 0 -3.0877 0.0153 0.9863 H 0 0 0 0 0 0 -3.6195 -0.3197 2.6168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03521765 > 15_R_14_18_17_16 > -27.0086 > 9.92e-05 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC03521765-1016 $$$$ ZINC03522742 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -2.5187 -0.2523 0.0617 C 0 0 0 0 0 0 -1.0768 -0.1836 -0.4739 C 0 0 1 0 0 0 -0.4615 -0.8210 0.1647 H 0 0 0 0 0 0 -0.9467 -0.7033 -1.9255 C 0 0 0 0 0 0 -1.9291 -1.2135 -2.4641 O 0 0 0 0 0 0 0.2625 -0.5446 -2.5012 N 0 0 0 0 0 0 0.6527 -0.8891 -3.7339 C 0 0 0 0 0 0 0.0094 -1.5128 -4.5660 O 0 0 0 0 0 0 1.8812 -0.4769 -4.0151 N 0 0 0 0 0 0 -0.6655 1.1865 -0.3906 O 0 0 0 0 0 0 0.6311 1.5210 -0.2312 C 0 0 0 0 0 0 1.5278 0.6890 -0.0982 O 0 0 0 0 0 0 0.8595 2.9883 -0.3016 C 0 0 0 0 0 0 -0.1145 3.8629 0.2327 C 0 0 0 0 0 0 0.0832 5.2646 0.2376 C 0 0 0 0 0 0 1.2756 5.8003 -0.2959 C 0 0 0 0 0 0 2.2438 4.9273 -0.8454 C 0 0 0 0 0 0 2.0438 3.5312 -0.8692 C 0 0 0 0 0 0 3.0701 2.6932 -1.5180 N 0 3 0 0 0 0 4.2374 2.8832 -1.1993 O 0 0 0 0 0 0 2.7122 1.8925 -2.3801 O 0 5 0 0 0 0 1.4202 7.1715 -0.2550 O 0 0 0 0 0 0 2.6207 7.7455 -0.7501 C 0 0 0 0 0 0 -0.8293 6.1620 0.7511 O 0 0 0 0 0 0 -2.0700 5.6722 1.2372 C 0 0 0 0 0 0 -2.5750 0.1048 1.0897 H 0 0 0 0 0 0 -3.1946 0.3545 -0.5424 H 0 0 0 0 0 0 -2.8949 -1.2762 0.0474 H 0 0 0 0 0 0 0.9538 -0.1123 -1.9115 H 0 0 0 0 0 0 2.4224 0.1228 -3.4066 H 0 0 0 0 0 0 2.2251 -0.7166 -4.9321 H 0 0 0 0 0 0 -1.0106 3.4382 0.6591 H 0 0 0 0 0 0 3.1573 5.3071 -1.2768 H 0 0 0 0 0 0 3.4925 7.3822 -0.2043 H 0 0 0 0 0 0 2.7491 7.5455 -1.8147 H 0 0 0 0 0 0 2.5801 8.8271 -0.6219 H 0 0 0 0 0 0 -2.6244 5.1448 0.4596 H 0 0 0 0 0 0 -1.9299 5.0130 2.0948 H 0 0 0 0 0 0 -2.6827 6.5118 1.5653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 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 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03522742 > 2_S_10_4_1_3 > -62.0281 > 7.71558e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC03522742-1017 $$$$ ZINC03524591 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 5.8927 7.2762 0.5530 C 0 0 0 0 0 0 4.8175 7.2603 1.4476 C 0 0 0 0 0 0 3.8133 6.3902 1.3435 N 0 0 0 0 0 0 3.8899 5.5356 0.3304 C 0 0 0 0 0 0 4.8551 5.4401 -0.5796 N 0 0 0 0 0 0 5.8521 6.3168 -0.4638 C 0 0 0 0 0 0 6.8183 6.2258 -1.3777 N 0 0 0 0 0 0 2.5482 4.3737 0.2203 S 0 0 0 0 0 0 2.7047 3.8192 -1.5075 C 0 0 0 0 0 0 1.5601 2.9378 -1.9900 C 0 0 0 0 0 0 1.2528 2.9846 -3.1788 O 0 0 0 0 0 0 0.9856 2.1583 -1.0548 N 0 0 0 0 0 0 -0.0176 1.2797 -1.1992 C 0 0 0 0 0 0 -0.5975 1.0041 -2.2462 O 0 0 0 0 0 0 -0.3351 0.7003 -0.0309 N 0 0 0 0 0 0 -1.3881 -0.2957 0.1426 C 0 0 0 0 0 0 -1.9598 -0.2020 1.5704 C 0 0 0 0 0 0 -3.0322 -1.2753 1.8165 C 0 0 0 0 0 0 -2.4852 -2.6844 1.5391 C 0 0 0 0 0 0 -1.9156 -2.7844 0.1153 C 0 0 0 0 0 0 -0.8440 -1.7117 -0.1360 C 0 0 0 0 0 0 4.7409 8.1215 2.4623 N 0 0 0 0 0 0 6.7041 7.9813 0.6440 H 0 0 0 0 0 0 7.5805 6.8823 -1.4287 H 0 0 0 0 0 0 6.7277 5.5602 -2.1304 H 0 0 0 0 0 0 3.6416 3.2762 -1.6324 H 0 0 0 0 0 0 2.7581 4.6980 -2.1516 H 0 0 0 0 0 0 1.3657 2.2765 -0.1341 H 0 0 0 0 0 0 0.1680 0.9598 0.8000 H 0 0 0 0 0 0 -2.1987 -0.0877 -0.5605 H 0 0 0 0 0 0 -1.1608 -0.3213 2.3035 H 0 0 0 0 0 0 -2.3907 0.7864 1.7371 H 0 0 0 0 0 0 -3.8931 -1.0844 1.1740 H 0 0 0 0 0 0 -3.3945 -1.2117 2.8432 H 0 0 0 0 0 0 -3.2748 -3.4243 1.6766 H 0 0 0 0 0 0 -1.7067 -2.9265 2.2640 H 0 0 0 0 0 0 -2.7217 -2.6685 -0.6108 H 0 0 0 0 0 0 -1.4942 -3.7766 -0.0498 H 0 0 0 0 0 0 -0.4966 -1.7820 -1.1682 H 0 0 0 0 0 0 0.0225 -1.9115 0.4957 H 0 0 0 0 0 0 3.9344 8.1040 3.0679 H 0 0 0 0 0 0 5.4200 8.8502 2.6112 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 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 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 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 21 1 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 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 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03524591 > -181.502 > 0.000120588 > 1 > ZINC03524591-1018 $$$$ ZINC03524593 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.7491 -0.7709 -0.5391 C 0 0 0 0 0 0 -6.2420 0.1927 -1.4172 C 0 0 0 0 0 0 -5.0063 0.6798 -1.3083 N 0 0 0 0 0 0 -4.2796 0.1978 -0.3073 C 0 0 0 0 0 0 -4.6371 -0.7200 0.5865 N 0 0 0 0 0 0 -5.8754 -1.1974 0.4662 C 0 0 0 0 0 0 -6.2372 -2.1139 1.3640 N 0 0 0 0 0 0 -2.6291 0.8496 -0.1909 S 0 0 0 0 0 0 -2.2012 0.4182 1.5262 C 0 0 0 0 0 0 -0.8879 1.0150 2.0149 C 0 0 0 0 0 0 -0.7802 1.2810 3.2097 O 0 0 0 0 0 0 0.0630 1.1870 1.0778 N 0 0 0 0 0 0 1.3067 1.6672 1.2258 C 0 0 0 0 0 0 1.8262 2.0286 2.2784 O 0 0 0 0 0 0 1.9593 1.7085 0.0543 N 0 0 0 0 0 0 3.3339 2.1726 -0.1159 C 0 0 0 0 0 0 3.5318 2.7521 -1.5298 C 0 0 0 0 0 0 4.4037 1.7520 -2.3035 C 0 0 0 0 0 0 4.4479 0.4850 -1.4494 C 0 0 0 0 0 0 4.3128 0.9953 -0.0169 C 0 0 0 0 0 0 -6.9746 0.6777 -2.4198 N 0 0 0 0 0 0 -7.7496 -1.1633 -0.6338 H 0 0 0 0 0 0 -7.1711 -2.4882 1.4113 H 0 0 0 0 0 0 -5.6020 -2.3556 2.1095 H 0 0 0 0 0 0 -2.1524 -0.6660 1.6280 H 0 0 0 0 0 0 -3.0018 0.7636 2.1817 H 0 0 0 0 0 0 -0.2225 0.9269 0.1520 H 0 0 0 0 0 0 1.4972 1.3940 -0.7813 H 0 0 0 0 0 0 3.5665 2.9286 0.6383 H 0 0 0 0 0 0 2.5826 2.9237 -2.0395 H 0 0 0 0 0 0 4.0343 3.7194 -1.4788 H 0 0 0 0 0 0 5.4122 2.1550 -2.4084 H 0 0 0 0 0 0 4.0252 1.5587 -3.3079 H 0 0 0 0 0 0 5.3583 -0.0952 -1.6042 H 0 0 0 0 0 0 3.5999 -0.1568 -1.6917 H 0 0 0 0 0 0 5.2811 1.3600 0.3297 H 0 0 0 0 0 0 3.9942 0.2212 0.6831 H 0 0 0 0 0 0 -6.5890 1.3966 -3.0132 H 0 0 0 0 0 0 -7.9350 0.4145 -2.5703 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03524593 > -173.29 > 7.67187e-05 > 1 > ZINC03524593-1019 $$$$ ZINC03524595 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.3942 6.3637 -2.5538 C 0 0 0 0 0 0 2.9040 5.5835 -1.5895 C 0 0 0 0 0 0 2.2682 5.3844 -0.2309 C 0 0 0 0 0 0 1.8979 3.9895 -0.0464 N 0 0 0 0 0 0 1.4175 3.5017 1.1058 C 0 0 0 0 0 0 1.2751 4.2067 2.1013 O 0 0 0 0 0 0 1.1346 2.1945 1.0078 N 0 0 0 0 0 0 0.6234 1.3740 1.9445 C 0 0 0 0 0 0 0.3159 1.6907 3.0913 O 0 0 0 0 0 0 0.4394 -0.0786 1.5255 C 0 0 0 0 0 0 0.0454 -0.3062 -0.2380 S 0 0 0 0 0 0 -0.3294 -2.0439 -0.2838 C 0 0 0 0 0 0 0.1253 -2.7920 0.7176 N 0 0 0 0 0 0 -0.1634 -4.0912 0.6502 C 0 0 0 0 0 0 -0.8927 -4.6435 -0.4077 C 0 0 0 0 0 0 -1.3033 -3.7449 -1.3979 C 0 0 0 0 0 0 -1.0227 -2.4432 -1.3432 N 0 0 0 0 0 0 -2.0019 -4.1475 -2.4595 N 0 0 0 0 0 0 0.2877 -4.8421 1.6551 N 0 0 0 0 0 0 1.4705 6.9055 -2.4081 H 0 0 0 0 0 0 2.8944 6.4731 -3.5051 H 0 0 0 0 0 0 3.8324 5.0594 -1.7693 H 0 0 0 0 0 0 1.3831 6.0149 -0.1242 H 0 0 0 0 0 0 2.9757 5.6905 0.5425 H 0 0 0 0 0 0 1.9847 3.3914 -0.8504 H 0 0 0 0 0 0 1.3060 1.7522 0.1240 H 0 0 0 0 0 0 1.3461 -0.6317 1.7706 H 0 0 0 0 0 0 -0.3669 -0.5096 2.1206 H 0 0 0 0 0 0 -1.1206 -5.6968 -0.4588 H 0 0 0 0 0 0 -2.3123 -3.4666 -3.1359 H 0 0 0 0 0 0 -2.3094 -5.0988 -2.5809 H 0 0 0 0 0 0 0.0643 -5.8202 1.7441 H 0 0 0 0 0 0 0.7583 -4.4011 2.4308 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03524595 > -190.663 > 0.000107857 > 1 > ZINC03524595-1020 $$$$ ZINC03524596 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.3891 5.6732 1.8287 C 0 0 0 0 0 0 2.0424 5.3929 0.3621 C 0 0 0 0 0 0 1.7026 3.9889 0.1673 N 0 0 0 0 0 0 1.3592 3.4743 -1.0224 C 0 0 0 0 0 0 1.3098 4.1628 -2.0382 O 0 0 0 0 0 0 1.0961 2.1622 -0.9351 N 0 0 0 0 0 0 0.7063 1.3182 -1.9087 C 0 0 0 0 0 0 0.5156 1.6134 -3.0862 O 0 0 0 0 0 0 0.5110 -0.1331 -1.4900 C 0 0 0 0 0 0 -0.0636 -0.3480 0.2248 S 0 0 0 0 0 0 -0.4014 -2.0936 0.2569 C 0 0 0 0 0 0 0.1728 -2.8428 -0.6801 N 0 0 0 0 0 0 -0.0918 -4.1477 -0.6240 C 0 0 0 0 0 0 -0.9153 -4.7043 0.3599 C 0 0 0 0 0 0 -1.4480 -3.8036 1.2882 C 0 0 0 0 0 0 -1.1929 -2.4963 1.2437 N 0 0 0 0 0 0 -2.2449 -4.2097 2.2767 N 0 0 0 0 0 0 0.4793 -4.8999 -1.5648 N 0 0 0 0 0 0 1.5493 5.4484 2.4871 H 0 0 0 0 0 0 3.2464 5.0840 2.1558 H 0 0 0 0 0 0 2.6421 6.7248 1.9682 H 0 0 0 0 0 0 2.8859 5.6550 -0.2799 H 0 0 0 0 0 0 1.2026 6.0166 0.0490 H 0 0 0 0 0 0 1.7294 3.3975 0.9804 H 0 0 0 0 0 0 1.1819 1.7347 -0.0318 H 0 0 0 0 0 0 -0.2174 -0.5905 -2.1610 H 0 0 0 0 0 0 1.4508 -0.6676 -1.6292 H 0 0 0 0 0 0 -1.1233 -5.7620 0.4026 H 0 0 0 0 0 0 -2.6396 -3.5284 2.9071 H 0 0 0 0 0 0 -2.5409 -5.1669 2.3799 H 0 0 0 0 0 0 0.2899 -5.8844 -1.6614 H 0 0 0 0 0 0 1.0195 -4.4576 -2.2930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03524596 > -186.506 > 8.36605e-05 > 1 > ZINC03524596-1021 $$$$ ZINC03524855 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.3110 -0.7382 -0.1487 C 0 0 0 0 0 0 1.7497 -0.2945 1.1034 C 0 0 0 0 0 0 2.1681 0.9535 1.3140 N 0 0 0 0 0 0 2.1454 1.7603 0.2599 C 0 0 0 0 0 0 1.7544 1.4654 -0.9767 N 0 0 0 0 0 0 1.3384 0.2137 -1.1730 C 0 0 0 0 0 0 0.9461 -0.0831 -2.4125 N 0 0 0 0 0 0 2.7100 3.4179 0.5739 S 0 0 0 0 0 0 2.5185 4.1841 -1.0707 C 0 0 0 0 0 0 2.9280 5.6521 -1.1383 C 0 0 0 0 0 0 2.8285 6.2633 -2.1991 O 0 0 0 0 0 0 3.3900 6.2177 -0.0141 N 0 0 0 0 0 0 3.8220 7.6034 0.1400 C 0 0 0 0 0 0 5.3260 7.6926 -0.2079 C 0 0 0 0 0 0 5.9688 9.0931 -0.2323 C 0 0 0 0 0 0 5.1415 10.1912 -0.9305 C 0 0 0 0 0 0 4.4103 11.1513 0.0294 C 0 0 0 0 0 0 3.2404 10.5637 0.8440 C 0 0 0 0 0 0 3.6583 9.5435 1.9222 C 0 0 0 0 0 0 3.4317 8.0616 1.5627 C 0 0 0 0 0 0 1.7725 -1.1047 2.1622 N 0 0 0 0 0 0 0.9736 -1.7494 -0.3132 H 0 0 0 0 0 0 0.6120 -0.9962 -2.6747 H 0 0 0 0 0 0 0.9772 0.6267 -3.1284 H 0 0 0 0 0 0 3.1146 3.6291 -1.7955 H 0 0 0 0 0 0 1.4770 4.1048 -1.3831 H 0 0 0 0 0 0 3.4278 5.6141 0.7955 H 0 0 0 0 0 0 3.2548 8.1947 -0.5788 H 0 0 0 0 0 0 5.8993 7.0539 0.4650 H 0 0 0 0 0 0 5.4618 7.2634 -1.2022 H 0 0 0 0 0 0 6.9176 8.9957 -0.7616 H 0 0 0 0 0 0 6.2573 9.4054 0.7696 H 0 0 0 0 0 0 4.4545 9.7677 -1.6639 H 0 0 0 0 0 0 5.8322 10.7978 -1.5180 H 0 0 0 0 0 0 4.0165 11.9761 -0.5662 H 0 0 0 0 0 0 5.1329 11.6080 0.7071 H 0 0 0 0 0 0 2.4683 10.1601 0.1885 H 0 0 0 0 0 0 2.7602 11.4005 1.3534 H 0 0 0 0 0 0 3.0752 9.7435 2.8222 H 0 0 0 0 0 0 4.6875 9.7133 2.2334 H 0 0 0 0 0 0 2.3672 7.8598 1.6942 H 0 0 0 0 0 0 3.9402 7.4423 2.3027 H 0 0 0 0 0 0 2.0957 -0.7482 3.0486 H 0 0 0 0 0 0 1.4802 -2.0673 2.1219 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 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 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC03524855 > -152.757 > 0.000126433 > 1 > ZINC03524855-1022 $$$$ ZINC03524856 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0076 -2.5415 -0.1944 C 0 0 0 0 0 0 -0.2006 -1.7659 -1.3425 C 0 0 0 0 0 0 0.2510 -0.5161 -1.4460 N 0 0 0 0 0 0 0.9004 -0.0428 -0.3892 C 0 0 0 0 0 0 1.1502 -0.6721 0.7557 N 0 0 0 0 0 0 0.6928 -1.9215 0.8454 C 0 0 0 0 0 0 0.9427 -2.5533 1.9928 N 0 0 0 0 0 0 1.4901 1.6271 -0.5590 S 0 0 0 0 0 0 2.2971 1.8929 1.0554 C 0 0 0 0 0 0 2.9225 3.2731 1.2325 C 0 0 0 0 0 0 3.4840 3.5563 2.2876 O 0 0 0 0 0 0 2.8313 4.1304 0.2064 N 0 0 0 0 0 0 3.3536 5.4917 0.1762 C 0 0 0 0 0 0 2.4172 6.3633 -0.6866 C 0 0 0 0 0 0 2.6720 7.8711 -0.5228 C 0 0 0 0 0 0 3.7406 8.4682 -1.4555 C 0 0 0 0 0 0 5.0057 7.6212 -1.6777 C 0 0 0 0 0 0 5.4932 6.8345 -0.4501 C 0 0 0 0 0 0 4.8152 5.4602 -0.3140 C 0 0 0 0 0 0 -0.8529 -2.2411 -2.4040 N 0 0 0 0 0 0 -0.3753 -3.5525 -0.1164 H 0 0 0 0 0 0 0.6438 -3.4982 2.1712 H 0 0 0 0 0 0 1.4498 -2.0776 2.7234 H 0 0 0 0 0 0 1.5653 1.7442 1.8498 H 0 0 0 0 0 0 3.0773 1.1438 1.1928 H 0 0 0 0 0 0 2.3486 3.7864 -0.6121 H 0 0 0 0 0 0 3.3385 5.8859 1.1951 H 0 0 0 0 0 0 2.4638 6.0754 -1.7377 H 0 0 0 0 0 0 1.3905 6.1726 -0.3698 H 0 0 0 0 0 0 2.9290 8.0857 0.5154 H 0 0 0 0 0 0 1.7388 8.4077 -0.6993 H 0 0 0 0 0 0 4.0294 9.4418 -1.0568 H 0 0 0 0 0 0 3.2937 8.6757 -2.4288 H 0 0 0 0 0 0 5.8017 8.2879 -2.0123 H 0 0 0 0 0 0 4.8443 6.9331 -2.5087 H 0 0 0 0 0 0 5.3864 7.4197 0.4643 H 0 0 0 0 0 0 6.5639 6.6613 -0.5660 H 0 0 0 0 0 0 5.3974 4.8680 0.3943 H 0 0 0 0 0 0 4.8809 4.9266 -1.2631 H 0 0 0 0 0 0 -0.9717 -1.6516 -3.2139 H 0 0 0 0 0 0 -1.2374 -3.1708 -2.4399 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03524856 > -157.591 > 0.00019069 > 1 > ZINC03524856-1023 $$$$ ZINC03524860 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 1.8336 3.5509 -1.9224 C 0 0 0 0 0 0 2.1590 3.9790 -0.4804 C 0 0 0 0 0 0 2.5028 5.4739 -0.4205 C 0 0 0 0 0 0 1.0219 3.6387 0.5044 C 0 0 0 0 0 0 0.6971 2.2182 0.4897 N 0 0 0 0 0 0 1.3177 1.2727 1.2064 C 0 0 0 0 0 0 2.2301 1.5271 1.9883 O 0 0 0 0 0 0 0.8545 -0.1694 1.0249 C 0 0 0 0 0 0 -0.3868 -0.4063 -0.2908 S 0 0 0 0 0 0 -0.6120 -2.1704 -0.2491 C 0 0 0 0 0 0 0.0098 -2.8490 0.7111 N 0 0 0 0 0 0 -0.1861 -4.1680 0.7124 C 0 0 0 0 0 0 -0.9946 -4.8084 -0.2322 C 0 0 0 0 0 0 -1.5900 -3.9751 -1.1853 C 0 0 0 0 0 0 -1.4029 -2.6554 -1.1987 N 0 0 0 0 0 0 -2.3836 -4.4622 -2.1397 N 0 0 0 0 0 0 0.4379 -4.8496 1.6738 N 0 0 0 0 0 0 0.9283 4.0369 -2.2870 H 0 0 0 0 0 0 2.6464 3.8112 -2.6009 H 0 0 0 0 0 0 1.6878 2.4730 -1.9986 H 0 0 0 0 0 0 3.0488 3.4304 -0.1648 H 0 0 0 0 0 0 2.7838 5.7713 0.5905 H 0 0 0 0 0 0 3.3423 5.7117 -1.0745 H 0 0 0 0 0 0 1.6571 6.0907 -0.7262 H 0 0 0 0 0 0 0.1214 4.1974 0.2473 H 0 0 0 0 0 0 1.2928 3.9449 1.5172 H 0 0 0 0 0 0 -0.0326 1.9001 -0.1331 H 0 0 0 0 0 0 1.7284 -0.7829 0.8042 H 0 0 0 0 0 0 0.4457 -0.5211 1.9723 H 0 0 0 0 0 0 -1.1497 -5.8757 -0.2264 H 0 0 0 0 0 0 -2.7940 -3.8298 -2.8097 H 0 0 0 0 0 0 -2.5956 -5.4424 -2.2286 H 0 0 0 0 0 0 0.3680 -5.8499 1.7663 H 0 0 0 0 0 0 1.0187 -4.3584 2.3362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC03524860 > -171.433 > 8.68288e-05 > 1 > ZINC03524860-1024 $$$$ ZINC03524863 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.2325 3.9114 -0.9957 C 0 0 0 0 0 0 0.8272 2.8847 0.0758 C 0 0 1 0 0 0 1.6453 2.8391 0.7969 H 0 0 0 0 0 0 -0.4350 3.3389 0.8397 C 0 0 0 0 0 0 -0.8307 2.3332 1.9329 C 0 0 0 0 0 0 -1.0187 0.9230 1.3530 C 0 0 0 0 0 0 0.2400 0.4621 0.5978 C 0 0 0 0 0 0 0.6530 1.4596 -0.5037 C 0 0 1 0 0 0 1.6138 1.1385 -0.9128 H 0 0 0 0 0 0 -0.3275 1.4665 -1.5838 N 0 0 0 0 0 0 -0.3443 0.6504 -2.6444 C 0 0 0 0 0 0 0.4929 -0.2316 -2.8183 O 0 0 0 0 0 0 -1.4640 0.8459 -3.6617 C 0 0 0 0 0 0 -2.5910 2.2319 -3.2893 S 0 0 0 0 0 0 -3.7206 2.1478 -4.6609 C 0 0 0 0 0 0 -3.5311 1.1846 -5.5583 N 0 0 0 0 0 0 -4.3980 1.1535 -6.5712 C 0 0 0 0 0 0 -5.4456 2.0722 -6.6918 C 0 0 0 0 0 0 -5.5296 3.0327 -5.6781 C 0 0 0 0 0 0 -4.6702 3.0756 -4.6601 N 0 0 0 0 0 0 -6.4832 3.9647 -5.6772 N 0 0 0 0 0 0 -4.2088 0.1883 -7.4716 N 0 0 0 0 0 0 0.4436 4.0647 -1.7325 H 0 0 0 0 0 0 1.4542 4.8796 -0.5463 H 0 0 0 0 0 0 2.1253 3.5859 -1.5305 H 0 0 0 0 0 0 -0.2630 4.3160 1.2929 H 0 0 0 0 0 0 -1.2674 3.4691 0.1469 H 0 0 0 0 0 0 -0.0613 2.3113 2.7061 H 0 0 0 0 0 0 -1.7490 2.6589 2.4232 H 0 0 0 0 0 0 -1.2487 0.2190 2.1534 H 0 0 0 0 0 0 -1.8776 0.9118 0.6805 H 0 0 0 0 0 0 0.0798 -0.5284 0.1690 H 0 0 0 0 0 0 1.0624 0.3510 1.3056 H 0 0 0 0 0 0 -1.0622 2.1582 -1.5413 H 0 0 0 0 0 0 -1.0127 1.0053 -4.6413 H 0 0 0 0 0 0 -2.0395 -0.0783 -3.7189 H 0 0 0 0 0 0 -6.1440 2.0424 -7.5131 H 0 0 0 0 0 0 -6.5110 4.6404 -4.9288 H 0 0 0 0 0 0 -7.1865 4.0297 -6.3946 H 0 0 0 0 0 0 -4.8004 0.0715 -8.2781 H 0 0 0 0 0 0 -3.4423 -0.4571 -7.3566 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 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 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 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 13 36 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03524863 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > -168.386 > 0.000135046 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > ZINC03524863-1025 $$$$ ZINC03528857 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.0682 3.0392 0.0077 C 0 0 0 0 0 0 -2.2399 3.7957 -0.1888 C 0 0 0 0 0 0 -3.5036 3.1730 -0.1213 C 0 0 0 0 0 0 -3.5964 1.7896 0.1450 C 0 0 0 0 0 0 -2.4201 1.0386 0.3409 C 0 0 0 0 0 0 -1.1478 1.6505 0.2732 C 0 0 0 0 0 0 0.0687 0.8156 0.4857 C 0 0 0 0 0 0 0.0331 -0.3765 0.7917 O 0 0 0 0 0 0 1.2108 1.4974 0.2986 O 0 0 0 0 0 0 2.4581 0.8336 0.4844 C 0 0 0 0 0 0 3.6050 1.7891 0.1463 C 0 0 0 0 0 0 4.7631 1.5056 0.4238 O 0 0 0 0 0 0 3.3121 2.9334 -0.4639 N 0 0 0 0 0 0 -4.8357 1.1435 0.2058 N 0 0 0 0 0 0 -5.9107 1.8538 0.0418 C 0 0 0 0 0 0 -5.9355 3.2586 -0.1709 N 0 0 0 0 0 0 -4.7739 3.9525 -0.3156 C 0 0 0 0 0 0 -4.7200 5.1595 -0.5678 O 0 0 0 0 0 0 -7.2255 3.9830 -0.1958 C 0 0 0 0 0 0 -7.9948 3.7814 -1.5135 C 0 0 0 0 0 0 -8.8199 2.4891 -1.5368 C 0 0 0 0 0 0 -7.9831 1.2168 -1.3507 C 0 0 0 0 0 0 -7.2620 1.1380 0.0093 C 0 0 0 0 0 0 -0.1144 3.5427 -0.0420 H 0 0 0 0 0 0 -2.1703 4.8563 -0.3879 H 0 0 0 0 0 0 -2.4970 -0.0215 0.5424 H 0 0 0 0 0 0 2.5635 0.4996 1.5183 H 0 0 0 0 0 0 2.5326 -0.0438 -0.1608 H 0 0 0 0 0 0 2.3474 3.1365 -0.6725 H 0 0 0 0 0 0 4.0609 3.5670 -0.6908 H 0 0 0 0 0 0 -7.8400 3.7124 0.6630 H 0 0 0 0 0 0 -7.0716 5.0553 -0.0611 H 0 0 0 0 0 0 -8.6789 4.6205 -1.6498 H 0 0 0 0 0 0 -7.3111 3.8186 -2.3634 H 0 0 0 0 0 0 -9.5915 2.5344 -0.7666 H 0 0 0 0 0 0 -9.3532 2.4281 -2.4867 H 0 0 0 0 0 0 -8.6558 0.3620 -1.4310 H 0 0 0 0 0 0 -7.2692 1.1051 -2.1689 H 0 0 0 0 0 0 -7.0818 0.0841 0.2278 H 0 0 0 0 0 0 -7.8981 1.4814 0.8247 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 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 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03528857 > -14.6379 > 5.02697e-05 > 1 > ZINC03528857-1026 $$$$ ZINC03529259 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -9.5798 -3.5996 -1.3769 C 0 0 0 0 0 0 -8.5590 -4.2172 -0.4010 C 0 0 0 0 0 0 -8.3771 -5.7007 -0.7888 C 0 0 0 0 0 0 -9.1285 -4.1743 1.0308 C 0 0 0 0 0 0 -7.2449 -3.4166 -0.4570 C 0 0 0 0 0 0 -7.2524 -2.0421 -0.1218 C 0 0 0 0 0 0 -6.0707 -1.2774 -0.1637 C 0 0 0 0 0 0 -4.8498 -1.8744 -0.5406 C 0 0 0 0 0 0 -4.8325 -3.2404 -0.8854 C 0 0 0 0 0 0 -6.0149 -4.0045 -0.8426 C 0 0 0 0 0 0 -3.6107 -1.1003 -0.5791 C 0 0 0 0 0 0 -2.7358 -1.1598 -1.5921 N 0 0 0 0 0 0 -1.6930 -0.2963 -1.2735 N 0 0 0 0 0 0 -1.9977 0.2239 -0.0823 C 0 0 0 0 0 0 -3.1654 -0.2553 0.3691 N 0 0 0 0 0 0 -3.7799 0.0474 1.6095 N 0 0 0 0 0 0 -1.0122 1.3741 0.8191 S 0 0 0 0 0 0 -0.0653 2.0728 -0.5677 C 0 0 0 0 0 0 0.8255 3.2350 -0.1481 C 0 0 0 0 0 0 0.6792 4.3201 -0.7068 O 0 0 0 0 0 0 1.7153 2.9500 0.8234 N 0 0 0 0 0 0 2.6188 3.7666 1.3845 C 0 0 0 0 0 0 2.8206 4.9433 1.1203 O 0 0 0 0 0 0 3.3437 3.1715 2.3237 N 0 0 0 0 0 0 -9.1955 -3.5988 -2.3977 H 0 0 0 0 0 0 -10.5166 -4.1578 -1.3805 H 0 0 0 0 0 0 -9.8241 -2.5689 -1.1208 H 0 0 0 0 0 0 -7.6830 -6.2106 -0.1196 H 0 0 0 0 0 0 -9.3223 -6.2423 -0.7374 H 0 0 0 0 0 0 -8.0064 -5.8085 -1.8090 H 0 0 0 0 0 0 -9.3621 -3.1594 1.3517 H 0 0 0 0 0 0 -10.0492 -4.7532 1.1109 H 0 0 0 0 0 0 -8.4185 -4.5880 1.7480 H 0 0 0 0 0 0 -8.1740 -1.5585 0.1662 H 0 0 0 0 0 0 -6.1110 -0.2263 0.0808 H 0 0 0 0 0 0 -3.9041 -3.7053 -1.1867 H 0 0 0 0 0 0 -5.9466 -5.0458 -1.1165 H 0 0 0 0 0 0 -4.1608 0.9804 1.5370 H 0 0 0 0 0 0 -4.5515 -0.5953 1.7258 H 0 0 0 0 0 0 0.5503 1.2982 -1.0257 H 0 0 0 0 0 0 -0.7613 2.4185 -1.3336 H 0 0 0 0 0 0 1.6660 2.0058 1.1561 H 0 0 0 0 0 0 3.2377 2.2106 2.5944 H 0 0 0 0 0 0 4.0350 3.7594 2.7651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03529259 > -23.2896 > 7.07753e-05 > 1 > ZINC03529259-1027 $$$$ ZINC03530602 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -5.0045 0.6448 4.4424 C 0 0 0 0 0 0 -5.5220 0.8759 3.1412 O 0 0 0 0 0 0 -4.6387 1.1625 2.1212 C 0 0 0 0 0 0 -3.2331 1.2114 2.2927 C 0 0 0 0 0 0 -2.3895 1.5077 1.2066 C 0 0 0 0 0 0 -2.9327 1.7567 -0.0702 C 0 0 0 0 0 0 -4.3320 1.7159 -0.2412 C 0 0 0 0 0 0 -5.1920 1.4202 0.8456 C 0 0 0 0 0 0 -6.5661 1.3631 0.7358 O 0 0 0 0 0 0 -7.1621 1.7091 -0.5054 C 0 0 0 0 0 0 -2.0745 2.0586 -1.2173 C 0 0 0 0 0 0 -2.4009 2.9593 -2.1560 N 0 0 0 0 0 0 -1.3658 2.9723 -3.0839 N 0 0 0 0 0 0 -0.4804 2.0721 -2.6543 C 0 0 0 0 0 0 -0.8900 1.4911 -1.5180 N 0 0 0 0 0 0 -0.2161 0.4610 -0.8156 N 0 0 0 0 0 0 1.0233 1.6467 -3.4663 S 0 0 0 0 0 0 1.3553 3.2444 -4.2650 C 0 0 0 0 0 0 2.7068 3.2679 -4.9647 C 0 0 0 0 0 0 3.6098 3.9437 -4.4763 O 0 0 0 0 0 0 2.7833 2.5149 -6.0800 N 0 0 0 0 0 0 3.8400 2.3374 -6.8863 C 0 0 0 0 0 0 4.9551 2.8239 -6.7656 O 0 0 0 0 0 0 3.5829 1.5322 -7.9098 N 0 0 0 0 0 0 -4.3467 -0.2250 4.4614 H 0 0 0 0 0 0 -4.4665 1.5160 4.8184 H 0 0 0 0 0 0 -5.8299 0.4478 5.1264 H 0 0 0 0 0 0 -2.7751 1.0269 3.2519 H 0 0 0 0 0 0 -1.3214 1.5502 1.3625 H 0 0 0 0 0 0 -4.7254 1.9161 -1.2261 H 0 0 0 0 0 0 -8.2465 1.6577 -0.4090 H 0 0 0 0 0 0 -6.9060 2.7273 -0.8019 H 0 0 0 0 0 0 -6.8690 1.0162 -1.2951 H 0 0 0 0 0 0 -0.6591 -0.4115 -1.0676 H 0 0 0 0 0 0 0.7320 0.4324 -1.1664 H 0 0 0 0 0 0 0.5678 3.4755 -4.9829 H 0 0 0 0 0 0 1.3338 4.0307 -3.5089 H 0 0 0 0 0 0 1.9347 2.0339 -6.3097 H 0 0 0 0 0 0 2.6931 1.1002 -8.0809 H 0 0 0 0 0 0 4.3591 1.3803 -8.5368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 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 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03530602 > -16.4932 > 0.000141056 > 1 > ZINC03530602-1028 $$$$ ZINC03531341 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.0856 -0.5926 1.3262 C 0 0 0 0 0 0 1.5468 0.8702 1.4374 C 0 0 0 0 0 0 0.7692 1.5895 2.5501 C 0 0 0 0 0 0 1.4121 1.6365 0.1017 C 0 0 0 0 0 0 2.2792 1.1150 -1.0695 C 0 0 2 0 0 0 2.1345 0.0498 -1.2485 H 0 0 0 0 0 0 3.7663 1.4203 -0.9481 C 0 0 0 0 0 0 4.4758 1.0924 0.0017 O 0 0 0 0 0 0 4.1443 2.1161 -2.0210 N 0 0 0 0 0 0 3.1012 2.4102 -2.8045 C 0 0 0 0 0 0 3.1272 3.1003 -3.8193 O 0 0 0 0 0 0 2.0066 1.8452 -2.2930 N 0 0 0 0 0 0 5.4868 2.6615 -2.2194 C 0 0 0 0 0 0 6.2967 1.7667 -3.1601 C 0 0 0 0 0 0 5.9306 0.6206 -3.4156 O 0 0 0 0 0 0 7.4066 2.2976 -3.6871 N 0 0 0 0 0 0 8.2941 1.5875 -4.6058 C 0 0 1 0 0 0 8.5030 0.5930 -4.2034 H 0 0 0 0 0 0 7.6736 1.4148 -6.0090 C 0 0 0 0 0 0 8.7813 1.0073 -6.9884 C 0 0 0 0 0 0 10.3246 1.7123 -6.3420 S 0 0 0 0 0 0 10.7112 2.8682 -7.1590 O 0 0 0 0 0 0 11.2580 0.6162 -6.0598 O 0 0 0 0 0 0 9.6331 2.3171 -4.7744 C 0 0 0 0 0 0 0.0535 -0.6624 0.9810 H 0 0 0 0 0 0 1.7099 -1.1628 0.6387 H 0 0 0 0 0 0 1.1445 -1.0950 2.2924 H 0 0 0 0 0 0 2.5948 0.8661 1.7397 H 0 0 0 0 0 0 -0.2982 1.6307 2.3303 H 0 0 0 0 0 0 0.8908 1.0814 3.5075 H 0 0 0 0 0 0 1.1218 2.6132 2.6813 H 0 0 0 0 0 0 0.3643 1.6308 -0.2010 H 0 0 0 0 0 0 1.6599 2.6852 0.2767 H 0 0 0 0 0 0 1.0977 1.9158 -2.7211 H 0 0 0 0 0 0 5.4243 3.6700 -2.6316 H 0 0 0 0 0 0 6.0169 2.7449 -1.2692 H 0 0 0 0 0 0 7.6372 3.2446 -3.4318 H 0 0 0 0 0 0 6.8583 0.6897 -6.0079 H 0 0 0 0 0 0 7.2508 2.3661 -6.3354 H 0 0 0 0 0 0 8.6225 1.3670 -8.0038 H 0 0 0 0 0 0 8.9166 -0.0733 -7.0156 H 0 0 0 0 0 0 9.5238 3.3937 -4.8905 H 0 0 0 0 0 0 10.3503 2.1101 -3.9809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03531341 > 5_R_12_7_4_6 > 17_S_16_24_19_18 > -91.895 > 0.000109642 > 1 > 5_R_12_7_4_6 > 17_S_16_24_19_18 > 5_R_12_7_4_6 > 17_S_16_24_19_18 > ZINC03531341-1029 $$$$ ZINC03531497 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.5392 -0.6795 0.0581 C 0 0 0 0 0 0 0.8595 0.4275 -0.4602 C 0 0 0 0 0 0 1.3664 1.6609 -0.4236 N 0 0 0 0 0 0 2.5657 1.7780 0.1388 C 0 0 0 0 0 0 3.3105 0.8137 0.6645 N 0 0 0 0 0 0 2.7920 -0.4138 0.6213 C 0 0 0 0 0 0 3.5399 -1.3831 1.1492 N 0 0 0 0 0 0 3.2858 3.4036 0.2128 S 0 0 0 0 0 0 1.9912 4.4110 -0.5844 C 0 0 0 0 0 0 2.3206 5.8976 -0.6754 C 0 0 0 0 0 0 1.5525 6.6629 -1.2514 O 0 0 0 0 0 0 3.4615 6.3174 -0.1123 N 0 0 0 0 0 0 3.9207 7.7028 -0.0879 C 0 0 2 0 0 0 3.0951 8.3455 0.2277 H 0 0 0 0 0 0 4.4042 8.1874 -1.4713 C 0 0 0 0 0 0 5.1986 9.4868 -1.2872 C 0 0 0 0 0 0 5.9094 9.4242 0.3829 S 0 0 0 0 0 0 5.3732 10.5475 1.1597 O 0 0 0 0 0 0 7.3508 9.1660 0.2887 O 0 0 0 0 0 0 5.0755 7.8963 0.9023 C 0 0 0 0 0 0 -0.3430 0.3071 -1.0237 N 0 0 0 0 0 0 1.1247 -1.6748 0.0258 H 0 0 0 0 0 0 3.2503 -2.3472 1.1729 H 0 0 0 0 0 0 4.4381 -1.1533 1.5466 H 0 0 0 0 0 0 1.8150 4.0346 -1.5925 H 0 0 0 0 0 0 1.0581 4.2987 -0.0317 H 0 0 0 0 0 0 4.0197 5.6005 0.3310 H 0 0 0 0 0 0 5.0630 7.4338 -1.9052 H 0 0 0 0 0 0 3.5754 8.3234 -2.1675 H 0 0 0 0 0 0 4.5518 10.3627 -1.3203 H 0 0 0 0 0 0 6.0017 9.6151 -2.0111 H 0 0 0 0 0 0 4.7548 8.0122 1.9368 H 0 0 0 0 0 0 5.8234 7.1073 0.8440 H 0 0 0 0 0 0 -0.8102 1.1244 -1.3853 H 0 0 0 0 0 0 -0.8219 -0.5756 -1.1009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03531497 > 13_R_12_20_15_14 > -212.898 > 0.000112067 > 1 > 13_R_12_20_15_14 > 13_R_12_20_15_14 > ZINC03531497-1030 $$$$ ZINC03534041 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -3.8737 -0.1980 1.3815 C 0 0 0 0 0 0 -2.4213 0.2224 1.6667 C 0 0 0 0 0 0 -2.1631 0.2609 3.1862 C 0 0 0 0 0 0 -1.3904 -0.6394 0.8829 C 0 0 1 0 0 0 -1.7039 -0.6782 -0.1631 H 0 0 0 0 0 0 0.0349 -0.0724 0.8742 C 0 0 0 0 0 0 0.8653 -0.5219 1.6668 O 0 0 0 0 0 0 0.2677 0.9149 -0.0064 N 0 0 0 0 0 0 1.4604 1.6481 -0.2515 C 0 0 0 0 0 0 2.7464 1.2214 0.1559 C 0 0 0 0 0 0 3.8788 2.0015 -0.1421 C 0 0 0 0 0 0 3.7431 3.2086 -0.8533 C 0 0 0 0 0 0 2.4663 3.6450 -1.2779 C 0 0 0 0 0 0 1.3356 2.8535 -0.9737 C 0 0 0 0 0 0 2.2768 4.9132 -2.0369 C 0 0 0 0 0 0 1.1794 5.3129 -2.4228 O 0 0 0 0 0 0 3.5124 5.7512 -2.3459 C 0 0 0 0 0 0 -1.3307 -2.0033 1.3956 N 0 0 0 0 0 0 -1.9763 -3.0472 0.8843 C 0 0 0 0 0 0 -2.7652 -2.9921 -0.0460 O 0 0 0 0 0 0 -1.6833 -4.1918 1.4710 N 0 0 0 0 0 0 -4.0915 -1.1898 1.7786 H 0 0 0 0 0 0 -4.5824 0.4971 1.8320 H 0 0 0 0 0 0 -4.0760 -0.2249 0.3102 H 0 0 0 0 0 0 -2.3242 1.2471 1.3040 H 0 0 0 0 0 0 -1.1571 0.6137 3.4160 H 0 0 0 0 0 0 -2.8618 0.9336 3.6844 H 0 0 0 0 0 0 -2.2803 -0.7240 3.6389 H 0 0 0 0 0 0 -0.5366 1.2013 -0.5413 H 0 0 0 0 0 0 2.8924 0.2956 0.6918 H 0 0 0 0 0 0 4.8559 1.6676 0.1760 H 0 0 0 0 0 0 4.6330 3.7828 -1.0652 H 0 0 0 0 0 0 0.3588 3.1860 -1.2977 H 0 0 0 0 0 0 4.0035 6.0581 -1.4230 H 0 0 0 0 0 0 4.2152 5.1818 -2.9532 H 0 0 0 0 0 0 3.2285 6.6469 -2.8981 H 0 0 0 0 0 0 -0.6232 -2.1278 2.1031 H 0 0 0 0 0 0 -1.0343 -4.2605 2.2340 H 0 0 0 0 0 0 -2.1534 -5.0035 1.1037 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 6 1 0 0 0 4 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03534041 > 4_S_18_6_2_5 > -67.0837 > 9.18645e-05 > 1 > 4_S_18_6_2_5 > 4_S_18_6_2_5 > ZINC03534041-1031 $$$$ ZINC03535236 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -1.2099 0.1860 5.6186 C 0 0 0 0 0 0 -1.0357 0.3685 4.0977 C 0 0 0 0 0 0 -2.2636 -0.2027 3.3543 C 0 0 0 0 0 0 -0.6488 1.8214 3.6762 C 0 0 1 0 0 0 -1.7597 2.8319 4.0470 C 0 0 0 0 0 0 0.6093 2.2071 4.3541 C 0 0 0 0 0 0 1.5938 2.4970 4.8882 N 0 0 0 0 0 0 -0.4496 1.8124 2.2267 N 0 0 0 0 0 0 0.0493 2.7957 1.4662 C 0 0 0 0 0 0 0.3446 3.8983 1.9130 O 0 0 0 0 0 0 0.2309 2.5021 -0.0221 C 0 0 0 0 0 0 0.1097 0.7324 -0.4628 S 0 0 0 0 0 0 0.4228 0.8670 -2.1880 C 0 0 0 0 0 0 0.6639 -0.2156 -2.9373 N 0 0 0 0 0 0 0.7026 -1.1726 -2.6359 H 0 0 0 0 0 0 0.8392 0.3038 -4.1535 C 0 0 0 0 0 0 0.7186 1.6257 -4.1985 N 0 0 0 0 0 0 0.4417 2.0010 -2.8954 N 0 0 0 0 0 0 1.1178 -0.5014 -5.2352 N 0 0 0 0 0 0 -2.0812 0.7205 5.9969 H 0 0 0 0 0 0 -1.3446 -0.8663 5.8714 H 0 0 0 0 0 0 -0.3383 0.5352 6.1736 H 0 0 0 0 0 0 -0.1886 -0.2639 3.8238 H 0 0 0 0 0 0 -2.1425 -0.1909 2.2715 H 0 0 0 0 0 0 -2.4379 -1.2411 3.6386 H 0 0 0 0 0 0 -3.1723 0.3499 3.5931 H 0 0 0 0 0 0 -2.6977 2.6223 3.5346 H 0 0 0 0 0 0 -1.9552 2.8376 5.1187 H 0 0 0 0 0 0 -1.4703 3.8509 3.7878 H 0 0 0 0 0 0 -0.6264 0.9433 1.7468 H 0 0 0 0 0 0 1.2055 2.8822 -0.3316 H 0 0 0 0 0 0 -0.5210 3.0672 -0.5740 H 0 0 0 0 0 0 1.2208 -1.5021 -5.1886 H 0 0 0 0 0 0 1.2522 -0.0682 -6.1384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03535236 > 4_S_8_6_2_5 > -54.7395 > 7.89693e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03535236-1032 $$$$ ZINC03535504 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -1.4511 0.7159 -1.4070 C 0 0 0 0 0 0 -0.2546 1.6361 -1.0771 C 0 0 0 0 0 0 -0.5823 3.0691 -1.5441 C 0 0 0 0 0 0 0.1862 1.5540 0.4193 C 0 0 1 0 0 0 1.4819 2.3664 0.6458 C 0 0 0 0 0 0 -0.8843 2.0728 1.3004 C 0 0 0 0 0 0 -1.7275 2.4802 1.9805 N 0 0 0 0 0 0 0.4479 0.1447 0.7138 N 0 0 0 0 0 0 0.6764 -0.4117 1.9108 C 0 0 0 0 0 0 0.7958 0.2457 2.9390 O 0 0 0 0 0 0 0.7922 -1.9315 1.9649 C 0 0 0 0 0 0 0.5412 -2.7618 0.3597 S 0 0 0 0 0 0 0.6599 -4.4747 0.8270 C 0 0 0 0 0 0 0.3850 -5.3379 -0.1428 N 0 0 0 0 0 0 0.4708 -6.6278 0.1834 C 0 0 0 0 0 0 0.8288 -7.0554 1.4664 C 0 0 0 0 0 0 1.0939 -6.0412 2.3924 C 0 0 0 0 0 0 1.0122 -4.7470 2.0796 N 0 0 0 0 0 0 1.4458 -6.3170 3.6485 N 0 0 0 0 0 0 0.1943 -7.4963 -0.7898 N 0 0 0 0 0 0 -1.7352 0.8032 -2.4563 H 0 0 0 0 0 0 -1.2316 -0.3374 -1.2325 H 0 0 0 0 0 0 -2.3282 0.9736 -0.8115 H 0 0 0 0 0 0 0.5817 1.2935 -1.6892 H 0 0 0 0 0 0 0.2799 3.7313 -1.4746 H 0 0 0 0 0 0 -0.8960 3.0790 -2.5885 H 0 0 0 0 0 0 -1.3904 3.5103 -0.9591 H 0 0 0 0 0 0 2.2829 2.0454 -0.0201 H 0 0 0 0 0 0 1.3203 3.4323 0.4889 H 0 0 0 0 0 0 1.8440 2.2675 1.6695 H 0 0 0 0 0 0 0.3493 -0.5079 -0.0501 H 0 0 0 0 0 0 1.7774 -2.1899 2.3540 H 0 0 0 0 0 0 0.0570 -2.3044 2.6789 H 0 0 0 0 0 0 0.8975 -8.1005 1.7244 H 0 0 0 0 0 0 1.6056 -5.5631 4.2992 H 0 0 0 0 0 0 1.5072 -7.2580 4.0024 H 0 0 0 0 0 0 0.2095 -8.4938 -0.6536 H 0 0 0 0 0 0 -0.0731 -7.1510 -1.6990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03535504 > 4_S_8_6_2_5 > -169.575 > 7.90682e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03535504-1033 $$$$ ZINC03535505 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 5.9546 6.9000 -1.5087 C 0 0 0 0 0 0 5.5604 7.6598 -0.2225 C 0 0 0 0 0 0 6.2970 9.0128 -0.1636 C 0 0 0 0 0 0 4.0206 7.7684 0.0126 C 0 0 2 0 0 0 3.3383 8.6115 -1.0901 C 0 0 0 0 0 0 3.7701 8.3945 1.3303 C 0 0 0 0 0 0 3.5856 8.8839 2.3625 N 0 0 0 0 0 0 3.4836 6.4079 -0.0027 N 0 0 0 0 0 0 2.2467 6.0132 0.3267 C 0 0 0 0 0 0 1.3567 6.7989 0.6339 O 0 0 0 0 0 0 1.9617 4.5150 0.3047 C 0 0 0 0 0 0 3.3574 3.4937 -0.2770 S 0 0 0 0 0 0 2.6698 1.8562 -0.1623 C 0 0 0 0 0 0 1.4190 1.7433 0.2738 N 0 0 0 0 0 0 0.9384 0.5012 0.3473 C 0 0 0 0 0 0 1.6958 -0.6190 -0.0104 C 0 0 0 0 0 0 2.9967 -0.3563 -0.4529 C 0 0 0 0 0 0 3.4897 0.8801 -0.5310 N 0 0 0 0 0 0 3.8194 -1.3380 -0.8234 N 0 0 0 0 0 0 -0.3159 0.3855 0.7843 N 0 0 0 0 0 0 5.6261 7.4260 -2.4051 H 0 0 0 0 0 0 7.0380 6.7961 -1.5785 H 0 0 0 0 0 0 5.5419 5.8920 -1.5449 H 0 0 0 0 0 0 5.9554 7.0762 0.6118 H 0 0 0 0 0 0 6.0793 9.5556 0.7570 H 0 0 0 0 0 0 7.3774 8.8690 -0.1980 H 0 0 0 0 0 0 6.0327 9.6582 -1.0012 H 0 0 0 0 0 0 2.2691 8.7161 -0.9027 H 0 0 0 0 0 0 3.7391 9.6238 -1.1266 H 0 0 0 0 0 0 3.4512 8.1685 -2.0788 H 0 0 0 0 0 0 4.1268 5.6639 -0.2299 H 0 0 0 0 0 0 1.0969 4.3383 -0.3354 H 0 0 0 0 0 0 1.6844 4.2041 1.3125 H 0 0 0 0 0 0 1.3019 -1.6213 0.0501 H 0 0 0 0 0 0 3.5597 -2.3104 -0.7925 H 0 0 0 0 0 0 4.7541 -1.1114 -1.1271 H 0 0 0 0 0 0 -0.8296 1.2111 1.0525 H 0 0 0 0 0 0 -0.7716 -0.5049 0.9023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03535505 > 4_R_8_6_2_5 > -169.498 > 0.000121263 > 1 > 4_R_8_6_2_5 > 4_R_8_6_2_5 > ZINC03535505-1034 $$$$ ZINC03536907 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.9041 3.3436 -1.3379 C 0 0 0 0 0 0 1.4372 2.3149 -0.3137 C 0 0 1 0 0 0 1.4854 2.8027 0.6615 H 0 0 0 0 0 0 0.4906 1.1221 -0.1154 C 0 0 0 0 0 0 0.9877 -0.0020 -0.1588 O 0 0 0 0 0 0 -0.8109 1.3797 0.1093 N 0 0 0 0 0 0 -1.8794 0.4584 0.2909 C 0 0 0 0 0 0 -3.1881 0.9315 0.0433 C 0 0 0 0 0 0 -4.2984 0.0783 0.2031 C 0 0 0 0 0 0 -4.1037 -1.2513 0.6180 C 0 0 0 0 0 0 -2.8097 -1.7302 0.8930 C 0 0 0 0 0 0 -1.6989 -0.8772 0.7335 C 0 0 0 0 0 0 -5.5235 -2.3252 0.8082 S 0 0 0 0 0 0 -6.2439 -2.4031 -0.4679 O 0 0 0 0 0 0 -5.0988 -3.5314 1.5293 O 0 0 0 0 0 0 -6.5141 -1.4566 1.8804 N 0 0 0 0 0 0 3.9144 2.4940 0.0271 C 0 0 0 0 0 0 5.2363 1.7209 -0.1303 C 0 0 0 0 0 0 5.5460 1.4339 -1.6063 C 0 0 0 0 0 0 4.3607 0.7173 -2.2680 C 0 0 0 0 0 0 3.0606 1.5187 -2.0876 C 0 0 0 0 0 0 0.6695 2.8881 -2.3015 H 0 0 0 0 0 0 -0.0101 3.8206 -0.9821 H 0 0 0 0 0 0 1.6242 4.1444 -1.5107 H 0 0 0 0 0 0 -1.0947 2.3471 0.0690 H 0 0 0 0 0 0 -3.3617 1.9465 -0.2840 H 0 0 0 0 0 0 -5.3025 0.4256 0.0036 H 0 0 0 0 0 0 -2.6761 -2.7516 1.2205 H 0 0 0 0 0 0 -0.7228 -1.2778 0.9622 H 0 0 0 0 0 0 -7.4602 -1.8250 1.7992 H 0 0 0 0 0 0 -6.1654 -1.5934 2.8265 H 0 0 0 0 0 0 4.0134 3.4974 -0.3915 H 0 0 0 0 0 0 3.7048 2.6152 1.0914 H 0 0 0 0 0 0 5.1873 0.7809 0.4228 H 0 0 0 0 0 0 6.0558 2.2883 0.3151 H 0 0 0 0 0 0 6.4482 0.8248 -1.6902 H 0 0 0 0 0 0 5.7587 2.3668 -2.1317 H 0 0 0 0 0 0 4.2466 -0.2819 -1.8429 H 0 0 0 0 0 0 4.5637 0.5703 -3.3306 H 0 0 0 0 0 0 2.2340 0.9580 -2.5281 H 0 0 0 0 0 0 3.1363 2.4592 -2.6362 H 0 0 0 0 0 0 2.7940 1.7818 -0.6440 N 0 3 0 0 0 0 2.7338 0.8533 -0.2300 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 42 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03536907 > 2_S_42_4_1_3 > 9.55251 > 6.08207e-05 > 1 > 2_S_42_4_1_3 > 2_S_42_4_1_3 > ZINC03536907-1035 $$$$ ZINC03536908 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.5593 -4.4388 -1.7860 C 0 0 0 0 0 0 2.4856 -4.1541 -0.5809 C 0 0 2 0 0 0 2.0040 -4.5476 0.3160 H 0 0 0 0 0 0 2.6688 -2.6540 -0.3081 C 0 0 0 0 0 0 3.8188 -2.2496 -0.1451 O 0 0 0 0 0 0 1.5668 -1.8843 -0.2476 N 0 0 0 0 0 0 1.4756 -0.4797 -0.0413 C 0 0 0 0 0 0 0.2934 0.1608 -0.4772 C 0 0 0 0 0 0 0.1287 1.5499 -0.3058 C 0 0 0 0 0 0 1.1448 2.3033 0.3089 C 0 0 0 0 0 0 2.3166 1.6767 0.7711 C 0 0 0 0 0 0 2.4817 0.2874 0.6002 C 0 0 0 0 0 0 0.9243 4.0684 0.5116 S 0 0 0 0 0 0 1.9558 4.5615 1.4326 O 0 0 0 0 0 0 0.7081 4.6818 -0.8039 O 0 0 0 0 0 0 -0.5487 4.1719 1.3510 N 0 0 0 0 0 0 4.4523 -4.7510 -2.0613 C 0 0 0 0 0 0 5.9363 -5.1500 -2.0019 C 0 0 0 0 0 0 6.1115 -6.5226 -1.3372 C 0 0 0 0 0 0 5.4481 -6.5309 0.0472 C 0 0 0 0 0 0 3.9735 -6.0959 -0.0331 C 0 0 0 0 0 0 0.5394 -4.1052 -1.5900 H 0 0 0 0 0 0 1.8898 -3.9312 -2.6939 H 0 0 0 0 0 0 1.5001 -5.5067 -2.0000 H 0 0 0 0 0 0 0.6874 -2.3354 -0.4507 H 0 0 0 0 0 0 -0.4974 -0.3958 -0.9592 H 0 0 0 0 0 0 -0.7655 2.0524 -0.6474 H 0 0 0 0 0 0 3.0849 2.2670 1.2505 H 0 0 0 0 0 0 3.3903 -0.1591 0.9754 H 0 0 0 0 0 0 -0.3742 3.9853 2.3359 H 0 0 0 0 0 0 -0.9100 5.1168 1.2322 H 0 0 0 0 0 0 3.9207 -5.4331 -2.7272 H 0 0 0 0 0 0 4.3703 -3.7527 -2.4956 H 0 0 0 0 0 0 6.5049 -4.3965 -1.4532 H 0 0 0 0 0 0 6.3577 -5.1701 -3.0088 H 0 0 0 0 0 0 7.1724 -6.7645 -1.2478 H 0 0 0 0 0 0 5.6740 -7.3003 -1.9660 H 0 0 0 0 0 0 5.9966 -5.8686 0.7198 H 0 0 0 0 0 0 5.5195 -7.5286 0.4846 H 0 0 0 0 0 0 3.5658 -6.0535 0.9785 H 0 0 0 0 0 0 3.3906 -6.8414 -0.5774 H 0 0 0 0 0 0 3.8405 -4.7736 -0.7014 N 0 3 0 0 0 0 4.3966 -4.1074 -0.1685 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 42 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03536908 > 2_R_42_4_1_3 > 9.55251 > 6.18907e-05 > 1 > 2_R_42_4_1_3 > 2_R_42_4_1_3 > ZINC03536908-1036 $$$$ ZINC03540163 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.1772 -0.2375 -0.4230 C 0 0 0 0 0 0 -6.0078 -1.0844 -0.9812 C 0 0 1 0 0 0 -6.1047 -1.1132 -2.0683 H 0 0 0 0 0 0 -4.6776 -0.4070 -0.6246 C 0 0 0 0 0 0 -3.9491 -0.9879 0.1781 O 0 0 0 0 0 0 -4.3951 0.7655 -1.2147 N 0 0 0 0 0 0 -3.2647 1.6124 -1.0599 C 0 0 0 0 0 0 -2.0495 1.2221 -0.4476 C 0 0 0 0 0 0 -0.9691 2.1272 -0.3436 C 0 0 0 0 0 0 -1.1217 3.4305 -0.8662 C 0 0 0 0 0 0 -2.3238 3.8214 -1.4865 C 0 0 0 0 0 0 -3.4043 2.9126 -1.5917 C 0 0 0 0 0 0 -4.6124 3.2118 -2.1902 O 0 0 0 0 0 0 -4.7928 4.5226 -2.7129 C 0 0 0 0 0 0 0.2972 1.7138 0.2953 N 0 3 0 0 0 0 0.3919 0.5559 0.6900 O 0 0 0 0 0 0 1.1920 2.5455 0.3950 O 0 5 0 0 0 0 -5.2494 -3.4301 -1.3783 C 0 0 0 0 0 0 -4.8856 -4.7269 -0.6293 C 0 0 0 0 0 0 -5.9547 -5.1837 0.2556 N 0 0 0 0 0 0 -7.0417 -4.4876 0.6061 C 0 0 0 0 0 0 -7.8849 -4.9595 1.3495 O 0 0 0 0 0 0 -7.2159 -3.0649 0.0679 C 0 0 0 0 0 0 -7.1412 -0.1563 0.6651 H 0 0 0 0 0 0 -7.1528 0.7810 -0.8146 H 0 0 0 0 0 0 -8.1504 -0.6428 -0.7023 H 0 0 0 0 0 0 -5.1041 1.1863 -1.8022 H 0 0 0 0 0 0 -1.9138 0.2281 -0.0512 H 0 0 0 0 0 0 -0.3070 4.1383 -0.7965 H 0 0 0 0 0 0 -2.3862 4.8272 -1.8745 H 0 0 0 0 0 0 -5.7921 4.6078 -3.1398 H 0 0 0 0 0 0 -4.7041 5.2802 -1.9328 H 0 0 0 0 0 0 -4.0774 4.7381 -3.5080 H 0 0 0 0 0 0 -5.8953 -3.6564 -2.2292 H 0 0 0 0 0 0 -4.3387 -2.9880 -1.7870 H 0 0 0 0 0 0 -4.6331 -5.5189 -1.3368 H 0 0 0 0 0 0 -3.9953 -4.5655 -0.0180 H 0 0 0 0 0 0 -5.8897 -6.1196 0.6412 H 0 0 0 0 0 0 -7.6001 -2.4622 0.8918 H 0 0 0 0 0 0 -7.9819 -3.0873 -0.7086 H 0 0 0 0 0 0 -5.9515 -2.4885 -0.4648 N 0 3 2 0 0 0 -5.3235 -2.3979 0.3306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 41 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 41 42 1 0 0 0 M CHG 3 15 1 17 -1 41 1 M END > ZINC03540163 > 2_S_41_4_1_3 > 41_R_2_23_18_42 > -0.153586 > 0.000109923 > 1 > 2_S_41_4_1_3 > 41_R_2_23_18_42 > 2_S_41_4_1_3 > 41_R_2_23_18_42 > ZINC03540163-1037 $$$$ ZINC03540167 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.3481 7.3150 -2.4647 C 0 0 0 0 0 0 1.3475 7.3167 -0.9169 C 0 0 1 0 0 0 0.4040 7.7532 -0.5835 H 0 0 0 0 0 0 1.4272 5.8696 -0.4103 C 0 0 0 0 0 0 2.4598 5.5356 0.1690 O 0 0 0 0 0 0 0.3604 5.0730 -0.6057 N 0 0 0 0 0 0 0.1895 3.7116 -0.2258 C 0 0 0 0 0 0 1.2649 2.8217 0.0114 C 0 0 0 0 0 0 1.0118 1.4832 0.3651 C 0 0 0 0 0 0 -0.3118 1.0180 0.4781 C 0 0 0 0 0 0 -1.3991 1.8861 0.2324 C 0 0 0 0 0 0 -1.1330 3.2295 -0.1241 C 0 0 0 0 0 0 -2.7905 1.4039 0.3448 N 0 3 0 0 0 0 -2.9748 0.2321 0.6528 O 0 0 0 0 0 0 -3.6932 2.2057 0.1254 O 0 5 0 0 0 0 2.1743 8.5703 1.0785 C 0 0 0 0 0 0 3.4748 8.9825 1.7957 C 0 0 0 0 0 0 4.4001 9.6948 0.9175 N 0 0 0 0 0 0 4.3025 9.8036 -0.4119 C 0 0 0 0 0 0 5.1268 10.4256 -1.0598 O 0 0 0 0 0 0 3.1362 9.1173 -1.1277 C 0 0 0 0 0 0 2.2637 6.8832 -2.8736 H 0 0 0 0 0 0 0.5195 6.7267 -2.8623 H 0 0 0 0 0 0 1.2305 8.3172 -2.8786 H 0 0 0 0 0 0 -0.4473 5.4871 -1.0484 H 0 0 0 0 0 0 2.2954 3.1317 -0.0805 H 0 0 0 0 0 0 1.8359 0.8072 0.5467 H 0 0 0 0 0 0 -0.4923 -0.0132 0.7503 H 0 0 0 0 0 0 -1.9672 3.8899 -0.3128 H 0 0 0 0 0 0 1.4952 9.4230 1.0137 H 0 0 0 0 0 0 1.6651 7.8103 1.6742 H 0 0 0 0 0 0 3.9898 8.0954 2.1699 H 0 0 0 0 0 0 3.2512 9.5989 2.6683 H 0 0 0 0 0 0 5.1911 10.1693 1.3395 H 0 0 0 0 0 0 3.5414 8.6817 -2.0419 H 0 0 0 0 0 0 2.4180 9.8851 -1.4193 H 0 0 0 0 0 0 2.4763 8.0771 -0.2925 N 0 3 2 0 0 0 3.1708 7.3477 -0.1478 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 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 37 38 1 0 0 0 M CHG 3 13 1 15 -1 37 1 M END > ZINC03540167 > 2_S_37_4_1_3 > 37_R_2_21_16_38 > 10.4387 > 0.000129868 > 1 > 2_S_37_4_1_3 > 37_R_2_21_16_38 > 2_S_37_4_1_3 > 37_R_2_21_16_38 > ZINC03540167-1038 $$$$ ZINC03540213 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3525 3.9552 10.2703 C 0 0 0 0 0 0 -0.5307 2.6957 9.8659 C 0 0 0 0 0 0 -0.7181 2.6113 8.3882 C 0 0 0 0 0 0 -1.4137 3.6677 7.9331 C 0 0 0 0 0 0 -1.6698 3.6213 6.2223 S 0 0 0 0 0 0 -0.7821 2.0913 6.1027 C 0 0 0 0 0 0 -0.3460 1.6983 7.3581 C 0 0 0 0 0 0 0.3962 0.5306 7.6950 C 0 0 0 0 0 0 0.9953 -0.4366 7.8994 N 0 0 0 0 0 0 -0.5626 1.4033 4.9446 N 0 0 0 0 0 0 -0.9475 1.7107 3.6939 C 0 0 0 0 0 0 -1.5878 2.7069 3.3637 O 0 0 0 0 0 0 -0.5591 0.7447 2.5790 C 0 0 0 0 0 0 -2.5274 0.7153 1.0477 C 0 0 0 0 0 0 -3.1759 1.5097 -0.1040 C 0 0 0 0 0 0 -2.2349 1.8187 -1.1809 N 0 0 0 0 0 0 -0.9070 1.6552 -1.1444 C 0 0 0 0 0 0 -0.2049 1.9463 -2.0975 O 0 0 0 0 0 0 -0.2656 1.1034 0.1310 C 0 0 0 0 0 0 -1.8252 4.6417 8.9616 C 0 0 0 0 0 0 -0.7799 4.6328 10.9048 H 0 0 0 0 0 0 -2.2254 3.6442 10.8462 H 0 0 0 0 0 0 0.5230 2.8218 10.1187 H 0 0 0 0 0 0 -0.8930 1.8022 10.3762 H 0 0 0 0 0 0 -0.0297 0.5523 5.0628 H 0 0 0 0 0 0 -0.8774 -0.2731 2.8107 H 0 0 0 0 0 0 0.5304 0.7401 2.5134 H 0 0 0 0 0 0 -3.1512 0.7942 1.9403 H 0 0 0 0 0 0 -2.4758 -0.3449 0.7918 H 0 0 0 0 0 0 -4.0311 0.9656 -0.5091 H 0 0 0 0 0 0 -3.5662 2.4566 0.2743 H 0 0 0 0 0 0 -2.6079 2.1833 -2.0514 H 0 0 0 0 0 0 -0.0037 0.0582 -0.0402 H 0 0 0 0 0 0 0.6649 1.6450 0.3096 H 0 0 0 0 0 0 -1.3246 5.5986 8.8081 H 0 0 0 0 0 0 -2.9032 4.8078 8.9514 H 0 0 0 0 0 0 -1.1577 1.2249 1.3080 N 0 3 2 0 0 0 -1.2808 2.2199 1.4827 H 0 0 0 0 0 0 1 20 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 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 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 3 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 26 1 0 0 0 13 27 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 37 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 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 37 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03540213 > 37_R_13_19_14_38 > 12.8746 > 0.000120825 > 1 > 37_R_13_19_14_38 > 37_R_13_19_14_38 > ZINC03540213-1039 $$$$ ZINC03540300 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8622 -0.0218 0.3755 C 0 0 0 0 0 0 3.6681 -0.7129 0.0397 O 0 0 0 0 0 0 2.4921 0.0016 -0.0479 C 0 0 0 0 0 0 2.4056 1.3963 0.1806 C 0 0 0 0 0 0 1.1687 2.0601 0.0735 C 0 0 0 0 0 0 -0.0034 1.3406 -0.2638 C 0 0 0 0 0 0 0.0843 -0.0472 -0.4914 C 0 0 0 0 0 0 1.3260 -0.7240 -0.3857 C 0 0 0 0 0 0 1.4766 -2.0790 -0.5958 O 0 0 0 0 0 0 0.3374 -2.8515 -0.9405 C 0 0 0 0 0 0 -1.2515 1.9817 -0.3739 N 0 0 0 0 0 0 -1.2820 3.2618 -0.1579 C 0 0 0 0 0 0 -0.1787 4.0476 0.1799 N 0 0 0 0 0 0 -0.2499 5.0415 0.3333 H 0 0 0 0 0 0 1.0548 3.5383 0.3110 C 0 0 0 0 0 0 2.0136 4.2408 0.6078 O 0 0 0 0 0 0 -2.5894 4.0317 -0.2303 C 0 0 0 0 0 0 -4.9727 3.3485 -0.5251 C 0 0 0 0 0 0 -5.9733 2.2215 -0.1886 C 0 0 0 0 0 0 -5.9166 1.8019 1.2114 N 0 0 0 0 0 0 -5.0132 2.1866 2.1198 C 0 0 0 0 0 0 -5.0500 1.7794 3.2675 O 0 0 0 0 0 0 -3.9018 3.1451 1.6886 C 0 0 0 0 0 0 5.6908 -0.7295 0.4012 H 0 0 0 0 0 0 5.1044 0.7409 -0.3658 H 0 0 0 0 0 0 4.7932 0.4392 1.3617 H 0 0 0 0 0 0 3.2783 1.9775 0.4396 H 0 0 0 0 0 0 -0.8138 -0.5858 -0.7490 H 0 0 0 0 0 0 0.6368 -3.8917 -1.0698 H 0 0 0 0 0 0 -0.4174 -2.8221 -0.1539 H 0 0 0 0 0 0 -0.1020 -2.5167 -1.8809 H 0 0 0 0 0 0 -2.5499 4.9510 0.3572 H 0 0 0 0 0 0 -2.7335 4.3258 -1.2714 H 0 0 0 0 0 0 -5.3979 4.3186 -0.2585 H 0 0 0 0 0 0 -4.8011 3.3658 -1.6031 H 0 0 0 0 0 0 -5.7622 1.3429 -0.8012 H 0 0 0 0 0 0 -6.9912 2.5284 -0.4370 H 0 0 0 0 0 0 -6.6360 1.1722 1.5514 H 0 0 0 0 0 0 -2.9820 2.8509 2.1978 H 0 0 0 0 0 0 -4.1600 4.1436 2.0451 H 0 0 0 0 0 0 -3.7017 3.1511 0.2166 N 0 3 2 0 0 0 -3.3893 2.2111 -0.0070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 15 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 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03540300 > 41_S_23_17_18_42 > -6.26545 > 9.70046e-05 > 1 > 41_S_23_17_18_42 > 41_S_23_17_18_42 > ZINC03540300-1040 $$$$ ZINC03540302 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.2954 4.3560 0.4287 C 0 0 0 0 0 0 6.0514 3.7057 0.2325 O 0 0 0 0 0 0 4.9121 4.3879 0.4362 C 0 0 0 0 0 0 4.8756 5.5678 0.7902 O 0 0 0 0 0 0 3.6874 3.5723 0.1898 C 0 0 0 0 0 0 3.7580 2.2185 -0.2195 C 0 0 0 0 0 0 2.5810 1.4778 -0.4434 C 0 0 0 0 0 0 1.3226 2.0844 -0.2603 C 0 0 0 0 0 0 1.2361 3.4389 0.1491 C 0 0 0 0 0 0 2.4196 4.1705 0.3708 C 0 0 0 0 0 0 -0.0048 4.0712 0.3364 N 0 0 0 0 0 0 -1.0704 3.3616 0.1223 C 0 0 0 0 0 0 -1.0811 2.0254 -0.2830 N 0 0 0 0 0 0 -1.9362 1.5129 -0.4320 H 0 0 0 0 0 0 0.0455 1.3270 -0.4896 C 0 0 0 0 0 0 0.0205 0.1545 -0.8445 O 0 0 0 0 0 0 -2.4501 3.9762 0.2749 C 0 0 0 0 0 0 -3.1784 6.3109 0.7906 C 0 0 0 0 0 0 -2.8171 7.7882 0.5241 C 0 0 0 0 0 0 -2.5595 8.0702 -0.8879 N 0 0 0 0 0 0 -2.4559 7.1697 -1.8716 C 0 0 0 0 0 0 -2.2406 7.5051 -3.0231 O 0 0 0 0 0 0 -2.5969 5.6860 -1.5264 C 0 0 0 0 0 0 7.3961 5.2127 -0.2390 H 0 0 0 0 0 0 7.3946 4.7035 1.4579 H 0 0 0 0 0 0 8.1129 3.6653 0.2222 H 0 0 0 0 0 0 4.7132 1.7330 -0.3661 H 0 0 0 0 0 0 2.6463 0.4440 -0.7556 H 0 0 0 0 0 0 2.3628 5.2040 0.6843 H 0 0 0 0 0 0 -3.1941 3.4526 -0.3285 H 0 0 0 0 0 0 -2.7453 3.8563 1.3187 H 0 0 0 0 0 0 -4.2403 6.1435 0.5980 H 0 0 0 0 0 0 -3.0096 6.0851 1.8454 H 0 0 0 0 0 0 -1.9163 8.0558 1.0797 H 0 0 0 0 0 0 -3.6076 8.4464 0.8898 H 0 0 0 0 0 0 -2.4624 9.0395 -1.1717 H 0 0 0 0 0 0 -1.8814 5.1251 -2.1307 H 0 0 0 0 0 0 -3.5947 5.3630 -1.8280 H 0 0 0 0 0 0 -2.3756 5.4182 -0.0824 N 0 3 2 0 0 0 -1.4047 5.6679 0.0831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 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 27 1 0 0 0 7 8 1 0 0 0 7 28 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 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03540302 > 39_S_23_17_18_40 > -16.859 > 0.000116718 > 1 > 39_S_23_17_18_40 > 39_S_23_17_18_40 > ZINC03540302-1041 $$$$ ZINC03540302 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.6242 1.7718 -0.5816 C 0 0 0 0 0 0 6.3927 2.2226 -0.0435 O 0 0 0 0 0 0 5.4894 2.7949 -0.8564 C 0 0 0 0 0 0 5.6615 2.9561 -2.0656 O 0 0 0 0 0 0 4.2471 3.2194 -0.1484 C 0 0 0 0 0 0 4.0691 3.0154 1.2423 C 0 0 0 0 0 0 2.8833 3.4281 1.8832 C 0 0 0 0 0 0 1.8592 4.0510 1.1399 C 0 0 0 0 0 0 2.0348 4.2555 -0.2473 C 0 0 0 0 0 0 3.2185 3.8441 -0.8895 C 0 0 0 0 0 0 1.0356 4.8529 -0.9178 N 0 0 0 0 0 0 -0.1354 5.2623 -0.2931 C 0 0 0 0 0 0 -0.4004 5.1242 0.9730 N 0 0 0 0 0 0 1.2350 4.9893 -1.9012 H 0 0 0 0 0 0 0.5672 4.5123 1.7854 C 0 0 0 0 0 0 0.3980 4.3349 2.9893 O 0 0 0 0 0 0 -1.1620 5.9233 -1.2036 C 0 0 0 0 0 0 -3.3134 4.8612 -0.5063 C 0 0 0 0 0 0 -4.4649 5.0126 0.5087 C 0 0 0 0 0 0 -5.0186 6.3664 0.5421 N 0 0 0 0 0 0 -4.5030 7.4486 -0.0527 C 0 0 0 0 0 0 -5.0404 8.5394 0.0344 O 0 0 0 0 0 0 -3.2006 7.3044 -0.8441 C 0 0 0 0 0 0 7.4599 1.0104 -1.3452 H 0 0 0 0 0 0 8.1794 2.5979 -1.0281 H 0 0 0 0 0 0 8.2377 1.3363 0.2070 H 0 0 0 0 0 0 4.8400 2.5407 1.8341 H 0 0 0 0 0 0 2.7689 3.2637 2.9459 H 0 0 0 0 0 0 3.3541 4.0010 -1.9510 H 0 0 0 0 0 0 -0.7722 6.9028 -1.4872 H 0 0 0 0 0 0 -1.2935 5.3504 -2.1233 H 0 0 0 0 0 0 -3.7157 4.7203 -1.5116 H 0 0 0 0 0 0 -2.7382 3.9636 -0.2710 H 0 0 0 0 0 0 -4.1054 4.7789 1.5128 H 0 0 0 0 0 0 -5.2602 4.2966 0.2935 H 0 0 0 0 0 0 -5.8830 6.5163 1.0511 H 0 0 0 0 0 0 -2.5851 8.1851 -0.6523 H 0 0 0 0 0 0 -3.4439 7.3062 -1.9078 H 0 0 0 0 0 0 -2.4550 6.0738 -0.4860 N 0 3 2 0 0 0 -2.1772 6.1838 0.4844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 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 27 1 0 0 0 7 8 1 0 0 0 7 28 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 29 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03540302 > 39_S_23_17_18_40 > -8.67713 > 8.40224e-05 > 1 > 39_S_23_17_18_40 > 39_S_23_17_18_40 > ZINC03540302-1042 $$$$ ZINC03540302 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.0999 4.5889 0.4557 C 0 0 0 0 0 0 5.8729 3.8788 0.4408 O 0 0 0 0 0 0 4.7402 4.5319 0.1382 C 0 0 0 0 0 0 4.6876 5.7335 -0.1279 O 0 0 0 0 0 0 3.5345 3.6558 0.1571 C 0 0 0 0 0 0 3.6014 2.2855 0.5001 C 0 0 0 0 0 0 2.4365 1.4948 0.5069 C 0 0 0 0 0 0 1.1941 2.0753 0.1665 C 0 0 0 0 0 0 1.1154 3.4438 -0.1790 C 0 0 0 0 0 0 2.2828 4.2172 -0.1775 C 0 0 0 0 0 0 -0.0673 4.0174 -0.4943 N 0 0 0 0 0 0 -1.1356 3.2229 -0.4903 C 0 0 0 0 0 0 -1.1724 1.9463 -0.1695 N 0 0 0 0 0 0 0.7814 -0.3666 0.5811 H 0 0 0 0 0 0 -0.0141 1.3528 0.1539 C 0 0 0 0 0 0 -0.0659 0.0313 0.4721 O 0 0 0 0 0 0 -2.4545 3.8712 -0.8626 C 0 0 0 0 0 0 -2.6053 5.7971 0.7041 C 0 0 0 0 0 0 -2.0878 7.2381 0.8894 C 0 0 0 0 0 0 -2.2959 8.0741 -0.2934 N 0 0 0 0 0 0 -2.6780 7.6545 -1.5058 C 0 0 0 0 0 0 -2.8185 8.4341 -2.4325 O 0 0 0 0 0 0 -2.9287 6.1611 -1.7255 C 0 0 0 0 0 0 7.3131 5.0182 -0.5243 H 0 0 0 0 0 0 7.0745 5.3951 1.1901 H 0 0 0 0 0 0 7.9164 3.9160 0.7172 H 0 0 0 0 0 0 4.5500 1.8318 0.7620 H 0 0 0 0 0 0 2.5209 0.4531 0.7782 H 0 0 0 0 0 0 2.2355 5.2628 -0.4445 H 0 0 0 0 0 0 -2.6525 3.6299 -1.9082 H 0 0 0 0 0 0 -3.2790 3.4656 -0.2734 H 0 0 0 0 0 0 -3.6834 5.7596 0.8732 H 0 0 0 0 0 0 -2.1459 5.1440 1.4489 H 0 0 0 0 0 0 -1.0156 7.2215 1.0950 H 0 0 0 0 0 0 -2.5593 7.7050 1.7561 H 0 0 0 0 0 0 -2.1483 9.0735 -0.2036 H 0 0 0 0 0 0 -2.5301 5.8853 -2.7035 H 0 0 0 0 0 0 -4.0066 5.9943 -1.7565 H 0 0 0 0 0 0 -2.3085 5.3272 -0.6699 N 0 3 2 0 0 0 -1.2937 5.3981 -0.7676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 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 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03540302 > 39_S_23_17_18_40 > -131.768 > 6.64393e-05 > 1 > 39_S_23_17_18_40 > 39_S_23_17_18_40 > ZINC03540302-1043 $$$$ ZINC03545890 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.4011 0.2260 4.2962 C 0 0 0 0 0 0 -0.4972 1.4360 4.1940 C 0 0 0 0 0 0 -1.3802 1.9258 5.2179 C 0 0 0 0 0 0 -1.9986 3.0500 4.7263 C 0 0 0 0 0 0 -1.5353 3.2368 3.4453 N 0 0 0 0 0 0 -1.8197 3.9752 2.8161 H 0 0 0 0 0 0 -0.6263 2.2630 3.1050 C 0 0 0 0 0 0 -0.0162 2.2682 1.7721 C 0 0 0 0 0 0 0.7568 1.3912 1.3791 O 0 0 0 0 0 0 -0.3979 3.3255 1.0205 O 0 0 0 0 0 0 0.0950 3.5036 -0.3090 C 0 0 0 0 0 0 -0.6595 2.6201 -1.3127 C 0 0 0 0 0 0 -1.4019 3.1679 -2.1258 O 0 0 0 0 0 0 -0.4307 1.2959 -1.2156 N 0 0 0 0 0 0 -0.9213 0.3071 -1.9722 C 0 0 0 0 0 0 -1.6508 0.4144 -2.9475 O 0 0 0 0 0 0 -0.5262 -0.8929 -1.5681 N 0 0 0 0 0 0 -2.9990 3.9835 5.3259 C 0 0 0 0 0 0 -1.5728 1.3135 6.5927 C 0 0 1 0 0 0 -1.3935 0.2409 6.5120 H 0 0 0 0 0 0 -0.5978 1.9189 7.6067 C 0 0 0 0 0 0 -2.8850 1.4771 7.0894 O 0 0 0 0 0 0 0.6285 -0.0132 5.3343 H 0 0 0 0 0 0 -0.0805 -0.6384 3.8391 H 0 0 0 0 0 0 1.3485 0.4021 3.7869 H 0 0 0 0 0 0 1.1679 3.3131 -0.3717 H 0 0 0 0 0 0 -0.0475 4.5481 -0.5873 H 0 0 0 0 0 0 0.1748 1.0433 -0.4491 H 0 0 0 0 0 0 0.0585 -1.0462 -0.7644 H 0 0 0 0 0 0 -0.8743 -1.6696 -2.1097 H 0 0 0 0 0 0 -2.7192 4.2427 6.3471 H 0 0 0 0 0 0 -3.0825 4.9087 4.7561 H 0 0 0 0 0 0 -3.9832 3.5158 5.3621 H 0 0 0 0 0 0 0.4335 1.7791 7.2818 H 0 0 0 0 0 0 -0.7637 2.9911 7.7169 H 0 0 0 0 0 0 -0.7002 1.4585 8.5891 H 0 0 0 0 0 0 -2.9730 0.9701 7.8806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03545890 > 19_R_22_3_21_20 > -61.2053 > 0.000172132 > 1 > 19_R_22_3_21_20 > 19_R_22_3_21_20 > ZINC03545890-1044 $$$$ ZINC03545891 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 3.2761 3.6108 1.7033 C 0 0 0 0 0 0 2.2476 4.2688 0.8135 C 0 0 0 0 0 0 1.0808 3.6412 0.2544 C 0 0 0 0 0 0 0.4330 4.5807 -0.5106 C 0 0 0 0 0 0 1.1509 5.7485 -0.4068 N 0 0 0 0 0 0 0.9297 6.6173 -0.8720 H 0 0 0 0 0 0 2.2498 5.5796 0.4037 C 0 0 0 0 0 0 3.1498 6.7091 0.6619 C 0 0 0 0 0 0 4.2252 6.5986 1.2480 O 0 0 0 0 0 0 2.6441 7.8760 0.2298 O 0 0 0 0 0 0 3.3867 9.0779 0.4102 C 0 0 0 0 0 0 2.4588 10.2738 0.2164 C 0 0 0 0 0 0 2.9077 11.2866 -0.3167 O 0 0 0 0 0 0 1.2000 10.1014 0.6705 N 0 0 0 0 0 0 0.1794 10.9676 0.6347 C 0 0 0 0 0 0 0.1884 12.1010 0.1773 O 0 0 0 0 0 0 -0.9338 10.4800 1.1675 N 0 0 0 0 0 0 -0.8059 4.5091 -1.3427 C 0 0 0 0 0 0 0.6632 2.1973 0.4594 C 0 0 2 0 0 0 1.0293 1.8747 1.4345 H 0 0 0 0 0 0 1.2500 1.2941 -0.6292 C 0 0 0 0 0 0 -0.7394 2.0281 0.4682 O 0 0 0 0 0 0 4.2798 3.9563 1.4552 H 0 0 0 0 0 0 3.0792 3.8513 2.7479 H 0 0 0 0 0 0 3.2680 2.5277 1.5895 H 0 0 0 0 0 0 3.8208 9.1442 1.4098 H 0 0 0 0 0 0 4.2056 9.1227 -0.3097 H 0 0 0 0 0 0 1.0379 9.1950 1.0694 H 0 0 0 0 0 0 -1.0178 9.5635 1.5704 H 0 0 0 0 0 0 -1.7230 11.1096 1.1580 H 0 0 0 0 0 0 -1.6919 4.4877 -0.7078 H 0 0 0 0 0 0 -0.8905 5.3598 -2.0185 H 0 0 0 0 0 0 -0.8112 3.6010 -1.9458 H 0 0 0 0 0 0 0.9891 0.2481 -0.4696 H 0 0 0 0 0 0 0.8902 1.5854 -1.6165 H 0 0 0 0 0 0 2.3380 1.3648 -0.6438 H 0 0 0 0 0 0 -0.9321 1.1361 0.7096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03545891 > 19_S_22_3_21_20 > -57.3333 > 0.000115621 > 1 > 19_S_22_3_21_20 > 19_S_22_3_21_20 > ZINC03545891-1045 $$$$ ZINC03546174 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 0.0830 0.5277 3.3869 C 0 0 0 0 0 0 -0.6294 1.8014 3.7810 C 0 0 0 0 0 0 -1.2476 2.0903 5.0491 C 0 0 0 0 0 0 -1.7888 3.3489 4.9683 C 0 0 0 0 0 0 -1.5079 3.8292 3.7109 N 0 0 0 0 0 0 -1.7781 4.7322 3.3437 H 0 0 0 0 0 0 -0.8028 2.9029 2.9795 C 0 0 0 0 0 0 -0.4004 3.2101 1.6035 C 0 0 0 0 0 0 0.2060 2.4150 0.8822 O 0 0 0 0 0 0 -0.7760 4.4472 1.2076 O 0 0 0 0 0 0 -0.4822 4.9217 -0.1082 C 0 0 0 0 0 0 -1.4718 4.3625 -1.1405 C 0 0 0 0 0 0 -2.2887 5.1341 -1.6393 O 0 0 0 0 0 0 -1.3528 3.0510 -1.4153 N 0 0 0 0 0 0 -2.0547 2.3091 -2.2804 C 0 0 0 0 0 0 -2.9309 2.7119 -3.0402 O 0 0 0 0 0 0 -1.6838 1.0232 -2.2379 N 0 0 0 0 0 0 -2.2824 -0.0062 -3.0778 C 0 0 0 0 0 0 -2.5549 4.1683 5.9552 C 0 0 0 0 0 0 -1.3106 1.1947 6.2690 C 0 0 1 0 0 0 -1.5734 1.8096 7.1308 H 0 0 0 0 0 0 -2.3594 0.0896 6.1171 C 0 0 0 0 0 0 -0.0629 0.6075 6.5487 O 0 0 0 0 0 0 1.1585 0.6974 3.3397 H 0 0 0 0 0 0 -0.1026 -0.2784 4.0949 H 0 0 0 0 0 0 -0.2547 0.1879 2.4081 H 0 0 0 0 0 0 0.5427 4.6884 -0.4027 H 0 0 0 0 0 0 -0.5597 6.0092 -0.1034 H 0 0 0 0 0 0 -0.6552 2.5728 -0.8649 H 0 0 0 0 0 0 -0.9682 0.7264 -1.5934 H 0 0 0 0 0 0 -1.8290 -0.9763 -2.8749 H 0 0 0 0 0 0 -3.3547 -0.0828 -2.8895 H 0 0 0 0 0 0 -2.1389 0.2255 -4.1346 H 0 0 0 0 0 0 -1.9090 4.4933 6.7713 H 0 0 0 0 0 0 -2.9849 5.0570 5.4927 H 0 0 0 0 0 0 -3.3734 3.5897 6.3844 H 0 0 0 0 0 0 -2.1347 -0.5636 5.2745 H 0 0 0 0 0 0 -2.4102 -0.5286 7.0135 H 0 0 0 0 0 0 -3.3488 0.5153 5.9499 H 0 0 0 0 0 0 0.5862 1.2903 6.4692 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 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 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 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03546174 > 20_R_23_3_22_21 > -50.2649 > 6.05712e-05 > 1 > 20_R_23_3_22_21 > 20_R_23_3_22_21 > ZINC03546174-1046 $$$$ ZINC03546378 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 0.7158 0.1962 3.1426 C 0 0 0 0 0 0 -0.2025 1.3945 3.2027 C 0 0 0 0 0 0 -1.4151 1.4995 3.9681 C 0 0 0 0 0 0 -1.9291 2.7561 3.7572 C 0 0 0 0 0 0 -1.0870 3.3930 2.8766 N 0 0 0 0 0 0 -1.1980 4.3379 2.5365 H 0 0 0 0 0 0 -0.0393 2.5755 2.5217 C 0 0 0 0 0 0 0.9690 3.0489 1.5687 C 0 0 0 0 0 0 1.9872 2.4195 1.2924 O 0 0 0 0 0 0 0.6118 4.2132 0.9753 O 0 0 0 0 0 0 1.4074 4.7618 -0.0796 C 0 0 0 0 0 0 1.1861 4.0280 -1.4126 C 0 0 0 0 0 0 2.0036 4.2094 -2.3121 O 0 0 0 0 0 0 0.0816 3.2593 -1.4926 N 0 0 0 0 0 0 -0.3543 2.5275 -2.5264 C 0 0 0 0 0 0 0.1597 2.4662 -3.6398 O 0 0 0 0 0 0 -1.4622 1.8409 -2.2104 N 0 0 0 0 0 0 -2.1692 0.9524 -3.1251 C 0 0 0 0 0 0 -1.5536 -0.4315 -3.1185 C 0 0 0 0 0 0 -2.2033 -1.5490 -2.7606 C 0 0 0 0 0 0 -3.1440 3.4404 4.2940 C 0 0 0 0 0 0 -2.0005 0.4202 4.8590 C 0 0 1 0 0 0 -1.7016 -0.5487 4.4578 H 0 0 0 0 0 0 -1.4903 0.5553 6.2965 C 0 0 0 0 0 0 -3.4128 0.4382 4.8853 O 0 0 0 0 0 0 0.5886 -0.4486 4.0111 H 0 0 0 0 0 0 0.5147 -0.3880 2.2446 H 0 0 0 0 0 0 1.7597 0.5095 3.1204 H 0 0 0 0 0 0 2.4692 4.7444 0.1751 H 0 0 0 0 0 0 1.1374 5.8083 -0.2175 H 0 0 0 0 0 0 -0.4603 3.2242 -0.6491 H 0 0 0 0 0 0 -1.8388 1.8987 -1.2787 H 0 0 0 0 0 0 -3.2174 0.8998 -2.8288 H 0 0 0 0 0 0 -2.1501 1.3479 -4.1430 H 0 0 0 0 0 0 -0.5206 -0.4954 -3.4347 H 0 0 0 0 0 0 -1.7072 -2.5085 -2.7813 H 0 0 0 0 0 0 -3.2354 -1.5244 -2.4429 H 0 0 0 0 0 0 -3.2372 3.2716 5.3669 H 0 0 0 0 0 0 -3.1109 4.5167 4.1265 H 0 0 0 0 0 0 -4.0441 3.0485 3.8198 H 0 0 0 0 0 0 -1.8736 -0.2389 6.9369 H 0 0 0 0 0 0 -0.4014 0.5062 6.3253 H 0 0 0 0 0 0 -1.7862 1.5113 6.7296 H 0 0 0 0 0 0 -3.7135 -0.3202 5.3602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03546378 > 22_R_25_3_24_23 > -47.7089 > 6.93602e-05 > 1 > 22_R_25_3_24_23 > 22_R_25_3_24_23 > ZINC03546378-1047 $$$$ ZINC03572730 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.9213 -5.8753 0.8939 C 0 0 0 0 0 0 -6.0563 -4.6355 0.7977 C 0 0 0 0 0 0 -4.6717 -4.7166 1.0495 C 0 0 0 0 0 0 -3.8694 -3.5618 0.9658 C 0 0 0 0 0 0 -4.4444 -2.3166 0.6276 C 0 0 0 0 0 0 -5.8327 -2.2389 0.3870 C 0 0 0 0 0 0 -6.6358 -3.3930 0.4699 C 0 0 0 0 0 0 -3.6242 -1.1112 0.5260 C 0 0 0 0 0 0 -3.9739 0.0655 1.0629 N 0 0 0 0 0 0 -2.9564 0.9638 0.7593 N 0 0 0 0 0 0 -2.0593 0.2764 0.0485 C 0 0 0 0 0 0 -2.4456 -0.9969 -0.1139 N 0 0 0 0 0 0 -1.7608 -2.0011 -0.8422 N 0 0 0 0 0 0 -0.5642 0.9255 -0.6224 S 0 0 0 0 0 0 -0.3487 2.3399 0.5006 C 0 0 0 0 0 0 0.9672 3.0743 0.2790 C 0 0 0 0 0 0 1.7431 3.1900 1.2254 O 0 0 0 0 0 0 1.1566 3.5412 -0.9712 N 0 0 0 0 0 0 2.2085 4.2202 -1.4511 C 0 0 0 0 0 0 3.2135 4.5588 -0.8426 O 0 0 0 0 0 0 2.0837 4.5304 -2.7357 N 0 0 0 0 0 0 -7.3090 -5.9855 1.9070 H 0 0 0 0 0 0 -7.7667 -5.8149 0.2078 H 0 0 0 0 0 0 -6.3508 -6.7706 0.6451 H 0 0 0 0 0 0 -4.2218 -5.6628 1.3149 H 0 0 0 0 0 0 -2.8129 -3.6344 1.1780 H 0 0 0 0 0 0 -6.2826 -1.2875 0.1396 H 0 0 0 0 0 0 -7.6980 -3.3175 0.2849 H 0 0 0 0 0 0 -0.9630 -2.2823 -0.2897 H 0 0 0 0 0 0 -2.3831 -2.7943 -0.9159 H 0 0 0 0 0 0 -1.1744 3.0414 0.3781 H 0 0 0 0 0 0 -0.3863 1.9833 1.5311 H 0 0 0 0 0 0 0.4065 3.3311 -1.6020 H 0 0 0 0 0 0 1.2895 4.2889 -3.3002 H 0 0 0 0 0 0 2.8591 5.0438 -3.1275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03572730 > -19.794 > 8.86208e-05 > 1 > ZINC03572730-1048 $$$$ ZINC03572911 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 2.8835 7.5476 2.1051 C 0 0 0 0 0 0 2.3349 7.6534 0.6765 C 0 0 0 0 0 0 1.4265 6.5935 0.4087 O 0 0 0 0 0 0 0.1095 6.7231 0.6724 C 0 0 0 0 0 0 -0.3638 7.7672 1.1310 O 0 0 0 0 0 0 -0.6903 5.5326 0.3228 C 0 0 0 0 0 0 -0.1778 4.1833 0.1928 C 0 0 0 0 0 0 -1.1522 3.2936 -0.2001 C 0 0 0 0 0 0 -2.7080 4.0503 -0.3215 S 0 0 0 0 0 0 -2.0571 5.6220 0.0937 C 0 0 0 0 0 0 -2.8217 6.7494 0.1849 N 0 0 0 0 0 0 -4.0975 6.9628 -0.1806 C 0 0 0 0 0 0 -4.8246 6.1410 -0.7311 O 0 0 0 0 0 0 -4.6388 8.3561 0.1076 C 0 0 0 0 0 0 -1.0476 1.8925 -0.4825 C 0 0 0 0 0 0 -1.8439 0.9528 0.0579 C 0 0 0 0 0 0 -0.0820 1.5980 -1.4330 N 0 0 0 0 0 0 0.0826 0.3149 -1.9844 N 0 0 0 0 0 0 1.0908 -0.5087 -1.6863 C 0 0 0 0 0 0 1.3032 -1.5577 -2.2675 O 0 0 0 0 0 0 1.8460 -0.0883 -0.6895 N 0 0 0 0 0 0 1.2397 3.7481 0.4764 C 0 0 0 0 0 0 2.0867 7.6445 2.8431 H 0 0 0 0 0 0 3.3786 6.5898 2.2662 H 0 0 0 0 0 0 3.6108 8.3361 2.2986 H 0 0 0 0 0 0 3.1583 7.5792 -0.0339 H 0 0 0 0 0 0 1.8713 8.6272 0.5096 H 0 0 0 0 0 0 -2.3482 7.5484 0.5866 H 0 0 0 0 0 0 -4.5870 8.5738 1.1743 H 0 0 0 0 0 0 -4.0672 9.1085 -0.4354 H 0 0 0 0 0 0 -5.6811 8.4301 -0.2041 H 0 0 0 0 0 0 -1.7582 -0.0937 -0.1954 H 0 0 0 0 0 0 -2.6069 1.2209 0.7746 H 0 0 0 0 0 0 0.3844 2.3590 -1.9102 H 0 0 0 0 0 0 -0.5698 0.0624 -2.7145 H 0 0 0 0 0 0 1.5302 0.7327 -0.2040 H 0 0 0 0 0 0 2.6043 -0.6718 -0.3826 H 0 0 0 0 0 0 1.9028 3.9852 -0.3557 H 0 0 0 0 0 0 1.6358 4.2296 1.3705 H 0 0 0 0 0 0 1.3119 2.6775 0.6634 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 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 15 1 0 0 0 9 10 1 0 0 0 10 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 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03572911 > -60.2295 > 9.74171e-05 > 1 > ZINC03572911-1049 $$$$ ZINC03574896 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.4184 -1.0173 -0.2034 C 0 0 0 0 0 0 2.2712 -0.1992 -0.0522 O 0 0 0 0 0 0 2.4348 1.1322 0.0705 C 0 0 0 0 0 0 3.5199 1.7047 0.0675 O 0 0 0 0 0 0 1.2077 1.7573 0.2020 N 0 0 0 0 0 0 -0.0089 1.0775 0.2058 N 0 0 0 0 0 0 -1.2303 1.7057 0.0201 C 0 0 0 0 0 0 -1.3712 3.0336 -0.1540 C 0 0 0 0 0 0 -2.3842 0.7889 -0.0339 C 0 0 0 0 0 0 -2.4921 -0.2847 0.8772 C 0 0 0 0 0 0 -3.5969 -1.1577 0.8366 C 0 0 0 0 0 0 -4.6237 -0.9701 -0.1208 C 0 0 0 0 0 0 -4.5178 0.1054 -1.0235 C 0 0 0 0 0 0 -3.4137 0.9782 -0.9804 C 0 0 0 0 0 0 -5.7370 -1.7732 -0.2339 O 0 0 0 0 0 0 -5.8663 -2.8731 0.6676 C 0 0 0 0 0 0 -7.1619 -3.6281 0.3628 C 0 0 0 0 0 0 -7.4829 -4.6218 1.0030 O 0 0 0 0 0 0 -7.9242 -3.1656 -0.6211 N 0 0 0 0 0 0 3.1227 -2.0626 -0.2907 H 0 0 0 0 0 0 3.9743 -0.7430 -1.1009 H 0 0 0 0 0 0 4.0804 -0.9196 0.6581 H 0 0 0 0 0 0 1.1818 2.7592 0.3137 H 0 0 0 0 0 0 0.0596 0.0684 0.1440 H 0 0 0 0 0 0 -2.3462 3.4727 -0.3092 H 0 0 0 0 0 0 -0.5333 3.7132 -0.1442 H 0 0 0 0 0 0 -1.7302 -0.4369 1.6277 H 0 0 0 0 0 0 -3.6325 -1.9605 1.5569 H 0 0 0 0 0 0 -5.2922 0.2635 -1.7593 H 0 0 0 0 0 0 -3.3556 1.7903 -1.6900 H 0 0 0 0 0 0 -5.0282 -3.5634 0.5602 H 0 0 0 0 0 0 -5.9016 -2.5253 1.7011 H 0 0 0 0 0 0 -7.6049 -2.3432 -1.1116 H 0 0 0 0 0 0 -8.7826 -3.6394 -0.8460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03574896 > -39.9999 > 0.000139781 > 1 > ZINC03574896-1050 $$$$ ZINC03574981 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 3.0259 -2.4381 -0.2842 C 0 0 0 0 0 0 3.4608 -0.9737 -0.1821 C 0 0 0 0 0 0 2.3121 -0.1565 -0.0356 O 0 0 0 0 0 0 2.4677 1.1791 0.0706 C 0 0 0 0 0 0 3.5483 1.7599 0.0565 O 0 0 0 0 0 0 1.2361 1.7959 0.1994 N 0 0 0 0 0 0 0.0264 1.1042 0.2155 N 0 0 0 0 0 0 -1.2020 1.7169 0.0247 C 0 0 0 0 0 0 -1.3577 3.0413 -0.1628 C 0 0 0 0 0 0 -2.3453 0.7863 -0.0191 C 0 0 0 0 0 0 -2.4384 -0.2812 0.9008 C 0 0 0 0 0 0 -3.5327 -1.1677 0.8696 C 0 0 0 0 0 0 -4.5638 -1.0000 -0.0869 C 0 0 0 0 0 0 -4.4728 0.0695 -0.9983 C 0 0 0 0 0 0 -3.3792 0.9558 -0.9646 C 0 0 0 0 0 0 -5.6674 -1.8173 -0.1912 O 0 0 0 0 0 0 -5.7807 -2.9125 0.7182 C 0 0 0 0 0 0 -7.0674 -3.6860 0.4219 C 0 0 0 0 0 0 -7.3733 -4.6801 1.0685 O 0 0 0 0 0 0 -7.8387 -3.2389 -0.5621 N 0 0 0 0 0 0 2.3733 -2.5937 -1.1434 H 0 0 0 0 0 0 3.8912 -3.0909 -0.3987 H 0 0 0 0 0 0 2.4874 -2.7502 0.6107 H 0 0 0 0 0 0 4.0120 -0.6800 -1.0767 H 0 0 0 0 0 0 4.1248 -0.8352 0.6726 H 0 0 0 0 0 0 1.2016 2.7987 0.2993 H 0 0 0 0 0 0 0.1063 0.0954 0.1626 H 0 0 0 0 0 0 -2.3375 3.4682 -0.3216 H 0 0 0 0 0 0 -0.5272 3.7301 -0.1604 H 0 0 0 0 0 0 -1.6729 -0.4184 1.6506 H 0 0 0 0 0 0 -3.5570 -1.9652 1.5963 H 0 0 0 0 0 0 -5.2507 0.2125 -1.7335 H 0 0 0 0 0 0 -3.3323 1.7628 -1.6809 H 0 0 0 0 0 0 -4.9342 -3.5928 0.6137 H 0 0 0 0 0 0 -5.8180 -2.5580 1.7494 H 0 0 0 0 0 0 -7.5317 -2.4152 -1.0583 H 0 0 0 0 0 0 -8.6916 -3.7251 -0.7816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03574981 > -39.2752 > 0.000113615 > 1 > ZINC03574981-1051 $$$$ ZINC03581215 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.2133 -4.8961 8.9826 C 0 0 0 0 0 0 -2.6489 -3.8678 8.1836 O 0 0 0 0 0 0 -3.6254 -2.9893 7.6552 C 0 0 0 0 0 0 -2.8882 -1.9535 6.8003 C 0 0 0 0 0 0 -3.8292 -0.8997 6.1908 C 0 0 0 0 0 0 -3.1056 0.0277 5.3000 N 0 0 2 0 0 0 -2.2820 1.0516 5.9666 C 0 0 0 0 0 0 -1.1534 1.4912 5.0027 C 0 0 2 0 0 0 -0.5411 2.2594 5.4789 H 0 0 0 0 0 0 -1.6734 2.0493 3.6845 C 0 0 0 0 0 0 -2.8500 1.7297 3.1428 C 0 0 0 0 0 0 -4.0012 0.5961 3.9353 S 0 0 0 0 0 0 -5.1185 1.3890 4.4578 O 0 0 0 0 0 0 -4.2069 -0.5569 3.0528 O 0 0 0 0 0 0 -3.0128 2.2175 1.4745 S 0 0 0 0 0 0 -1.2325 2.5948 1.3433 C 0 0 1 0 0 0 -1.0632 3.4336 0.6635 H 0 0 0 0 0 0 -0.7944 2.9132 2.7939 C 0 0 0 0 0 0 -0.1392 1.2189 0.7905 S 0 0 0 0 0 0 0.0652 0.3258 1.9463 O 0 0 0 0 0 0 1.0145 1.7967 0.0993 O 0 0 0 0 0 0 -1.0514 0.3708 -0.3587 N 0 0 0 0 0 0 0.3633 0.1186 5.4109 H 0 0 0 0 0 0 -0.9382 -0.4815 4.6007 H 0 0 0 0 0 0 -3.7514 -4.4839 9.8374 H 0 0 0 0 0 0 -3.8994 -5.5161 8.4038 H 0 0 0 0 0 0 -2.4216 -5.5408 9.3648 H 0 0 0 0 0 0 -4.1706 -2.5006 8.4646 H 0 0 0 0 0 0 -4.3472 -3.5405 7.0496 H 0 0 0 0 0 0 -2.3602 -2.4790 6.0038 H 0 0 0 0 0 0 -2.1293 -1.4828 7.4237 H 0 0 0 0 0 0 -4.3570 -0.3376 6.9639 H 0 0 0 0 0 0 -4.6022 -1.4133 5.6135 H 0 0 0 0 0 0 -2.9168 1.9010 6.2332 H 0 0 0 0 0 0 -1.8675 0.6773 6.9031 H 0 0 0 0 0 0 0.2708 2.7328 2.9492 H 0 0 0 0 0 0 -0.9787 3.9619 3.0321 H 0 0 0 0 0 0 -0.6743 0.5422 -1.2911 H 0 0 0 0 0 0 -2.0399 0.6090 -0.3145 H 0 0 0 0 0 0 -0.3150 0.3124 4.6901 N 0 3 0 0 0 0 0.1440 0.4148 3.7853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 40 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 2 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 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 40 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03581215 > 8_S_40_7_10_9 > 16_R_19_15_18_17 > -48.9459 > 6.96312e-05 > 1 > 6_R_12_7_5 > 8_S_40_7_10_9 > 16_R_19_15_18_17 > 6_R_12_7_5 > 8_S_40_7_10_9 > 16_R_19_15_18_17 > ZINC03581215-1052 $$$$ ZINC03581680 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -2.0691 8.4149 -1.6650 C 0 0 0 0 0 0 -2.1777 6.9213 -1.4014 C 0 0 0 0 0 0 -1.4836 6.1235 -2.0271 O 0 0 0 0 0 0 -3.0311 6.5275 -0.4517 N 0 0 0 0 0 0 -3.4017 5.1431 -0.1581 C 0 0 0 0 0 0 -2.5510 4.4919 0.9667 C 0 0 1 0 0 0 -2.2812 5.2684 1.6848 H 0 0 0 0 0 0 -3.3529 3.3447 1.6496 C 0 0 1 0 0 0 -4.4246 3.5387 1.6058 H 0 0 0 0 0 0 -3.0189 2.0528 0.8513 C 0 0 0 0 0 0 -1.8456 2.4102 -0.0839 C 0 0 1 0 0 0 -2.2248 2.5709 -1.0933 H 0 0 0 0 0 0 -1.3005 3.7075 0.5129 C 0 0 1 0 0 0 -0.7220 3.4457 1.4030 H 0 0 0 0 0 0 -0.7137 1.3832 -0.1805 C 0 0 0 0 0 0 0.3629 1.8611 -0.6141 O 0 0 0 0 0 0 -3.0193 3.1796 3.1435 C 0 0 0 0 0 0 -2.1265 3.8302 3.6888 O 0 0 0 0 0 0 -3.8019 2.2794 3.7466 O 0 0 0 0 0 0 -3.5693 1.9643 5.1080 C 0 0 0 0 0 0 -1.7454 8.9441 -0.7687 H 0 0 0 0 0 0 -1.3439 8.6106 -2.4559 H 0 0 0 0 0 0 -3.0306 8.8185 -1.9834 H 0 0 0 0 0 0 -3.5619 7.2488 0.0174 H 0 0 0 0 0 0 -3.4049 4.5395 -1.0676 H 0 0 0 0 0 0 -4.4451 5.1862 0.1563 H 0 0 0 0 0 0 -3.8763 1.7243 0.2643 H 0 0 0 0 0 0 -2.7699 1.2185 1.5114 H 0 0 0 0 0 0 0.2116 3.5547 -0.7030 H 0 0 0 0 0 0 -0.7763 4.8345 -1.1660 H 0 0 0 0 0 0 -2.5642 1.5633 5.2463 H 0 0 0 0 0 0 -3.6813 2.8479 5.7376 H 0 0 0 0 0 0 -4.2841 1.2130 5.4431 H 0 0 0 0 0 0 -0.3326 4.3700 -0.3743 N 0 3 0 0 0 0 0.2749 4.9938 0.1238 H 0 0 0 0 0 0 -0.9244 0.2152 0.1845 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 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 17 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 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 15 16 2 0 0 0 15 36 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 29 34 1 0 0 0 30 34 1 0 0 0 34 35 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03581680 > 6_R_13_5_8_7 > 8_R_17_6_10_9 > 11_S_15_13_10_12 > 13_S_34_11_6_14 > -92.84 > 6.40032e-05 > 1 > 6_R_13_5_8_7 > 8_R_17_6_10_9 > 11_S_15_13_10_12 > 13_S_34_11_6_14 > 6_R_13_5_8_7 > 8_R_17_6_10_9 > 11_S_15_13_10_12 > 13_S_34_11_6_14 > ZINC03581680-1053 $$$$ ZINC03581777 3D Structure written by MMmdl. 51 51 0 0 1 0 999 V2000 1.3303 -0.4833 1.2485 C 0 0 0 0 0 0 0.4547 0.6791 1.7435 C 0 0 0 0 0 0 0.3212 1.8673 0.7577 C 0 0 0 0 0 0 1.6686 2.5846 0.5059 C 0 0 0 0 0 0 2.3205 3.1799 1.7625 C 0 0 0 0 0 0 -0.3463 1.5102 -0.5967 C 0 0 0 0 0 0 -1.8226 1.0433 -0.5332 C 0 0 1 0 0 0 -2.2983 1.5734 0.2932 H 0 0 0 0 0 0 -2.5912 1.4482 -1.8336 C 0 0 2 0 0 0 -1.9582 1.2056 -2.6893 H 0 0 0 0 0 0 -3.0175 2.9350 -1.7992 C 0 0 2 0 0 0 -2.3053 3.5456 -1.2443 H 0 0 0 0 0 0 -4.3758 2.8773 -1.0647 C 0 0 0 0 0 0 -4.9315 1.4606 -1.3309 C 0 0 1 0 0 0 -5.2274 0.9559 -0.4104 H 0 0 0 0 0 0 -6.0782 1.4799 -2.3333 C 0 0 0 0 0 0 -5.7898 1.2145 -3.5235 O 0 0 0 0 0 0 -3.1297 3.5598 -3.2003 C 0 0 0 0 0 0 -2.7712 2.9505 -4.2065 O 0 0 0 0 0 0 -3.6142 4.8042 -3.1760 O 0 0 0 0 0 0 -3.8722 5.4630 -4.4039 C 0 0 0 0 0 0 -1.8794 -0.3721 -0.1260 N 0 0 0 0 0 0 -1.9609 -1.4861 -0.8655 C 0 0 0 0 0 0 -2.2486 -1.4649 -2.0566 O 0 0 0 0 0 0 -1.7310 -2.8086 -0.1512 C 0 0 0 0 0 0 0.9656 -0.9056 0.3130 H 0 0 0 0 0 0 2.3614 -0.1669 1.0903 H 0 0 0 0 0 0 1.3524 -1.2882 1.9837 H 0 0 0 0 0 0 0.8591 1.0361 2.6909 H 0 0 0 0 0 0 -0.5313 0.3032 2.0096 H 0 0 0 0 0 0 -0.3269 2.6009 1.2407 H 0 0 0 0 0 0 2.3726 1.9124 0.0140 H 0 0 0 0 0 0 1.5106 3.4038 -0.1971 H 0 0 0 0 0 0 1.6329 3.8372 2.2954 H 0 0 0 0 0 0 2.6549 2.4059 2.4530 H 0 0 0 0 0 0 3.1981 3.7698 1.4961 H 0 0 0 0 0 0 -0.3041 2.4080 -1.2149 H 0 0 0 0 0 0 0.2561 0.7826 -1.1427 H 0 0 0 0 0 0 -5.0703 3.6570 -1.3880 H 0 0 0 0 0 0 -4.2379 3.0263 0.0058 H 0 0 0 0 0 0 -2.9585 5.5695 -4.9900 H 0 0 0 0 0 0 -4.6016 4.9064 -4.9947 H 0 0 0 0 0 0 -4.2758 6.4576 -4.2155 H 0 0 0 0 0 0 -1.6586 -0.5342 0.8473 H 0 0 0 0 0 0 -2.5011 -2.9801 0.6010 H 0 0 0 0 0 0 -1.7630 -3.6349 -0.8626 H 0 0 0 0 0 0 -0.7555 -2.8214 0.3350 H 0 0 0 0 0 0 -3.8662 0.7340 -2.0154 N 0 3 0 0 0 0 -3.8190 -0.2599 -1.8464 H 0 0 0 0 0 0 -4.2587 0.8481 -2.9623 H 0 0 0 0 0 0 -7.2026 1.7487 -1.8827 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 48 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 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 2 48 1 51 -1 M END > ZINC03581777 > 7_S_22_9_6_8 > 9_S_48_7_11_10 > 11_S_18_9_13_12 > 14_S_48_16_13_15 > -109.902 > 0.000108756 > 1 > 7_S_22_9_6_8 > 9_S_48_7_11_10 > 11_S_18_9_13_12 > 14_S_48_16_13_15 > 7_S_22_9_6_8 > 9_S_48_7_11_10 > 11_S_18_9_13_12 > 14_S_48_16_13_15 > ZINC03581777-1054 $$$$ ZINC03581780 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -0.1188 4.9039 2.6686 C 0 0 0 0 0 0 0.8552 3.8536 3.2298 C 0 0 0 0 0 0 0.4561 3.4729 4.6637 C 0 0 0 0 0 0 0.9463 2.5915 2.3414 C 0 0 0 0 0 0 1.5154 2.8130 0.9132 C 0 0 2 0 0 0 0.8497 3.5069 0.3993 H 0 0 0 0 0 0 1.5708 1.5044 0.0717 C 0 0 2 0 0 0 2.1950 0.7744 0.5891 H 0 0 0 0 0 0 2.0318 1.7425 -1.3854 C 0 0 2 0 0 0 2.7714 2.5398 -1.4543 H 0 0 0 0 0 0 0.7223 2.1358 -2.0977 C 0 0 0 0 0 0 -0.4048 1.4678 -1.2782 C 0 0 1 0 0 0 -1.1868 2.1804 -1.0132 H 0 0 0 0 0 0 -1.0113 0.2621 -1.9875 C 0 0 0 0 0 0 -0.7486 -0.8658 -1.5082 O 0 0 0 0 0 0 2.6713 0.4953 -2.0163 C 0 0 0 0 0 0 2.7389 -0.5709 -1.4071 O 0 0 0 0 0 0 3.1133 0.7147 -3.2573 O 0 0 0 0 0 0 3.6394 -0.3731 -3.9980 C 0 0 0 0 0 0 2.8160 3.4919 0.9585 N 0 0 0 0 0 0 3.9633 2.9919 1.4398 C 0 0 0 0 0 0 4.0539 1.8556 1.8910 O 0 0 0 0 0 0 5.1795 3.9043 1.4057 C 0 0 0 0 0 0 -0.1917 5.7628 3.3372 H 0 0 0 0 0 0 0.2056 5.2871 1.7016 H 0 0 0 0 0 0 -1.1241 4.4976 2.5507 H 0 0 0 0 0 0 1.8434 4.3114 3.2941 H 0 0 0 0 0 0 1.1671 2.7692 5.0989 H 0 0 0 0 0 0 0.4334 4.3490 5.3132 H 0 0 0 0 0 0 -0.5315 3.0113 4.6985 H 0 0 0 0 0 0 -0.0484 2.1495 2.2872 H 0 0 0 0 0 0 1.5644 1.8507 2.8532 H 0 0 0 0 0 0 0.5962 3.2181 -2.0923 H 0 0 0 0 0 0 0.7048 1.8344 -3.1484 H 0 0 0 0 0 0 4.5086 -0.8020 -3.4977 H 0 0 0 0 0 0 2.8888 -1.1552 -4.1223 H 0 0 0 0 0 0 3.9463 -0.0363 -4.9880 H 0 0 0 0 0 0 2.8463 4.4451 0.6266 H 0 0 0 0 0 0 5.0041 4.8009 2.0002 H 0 0 0 0 0 0 6.0491 3.3904 1.8171 H 0 0 0 0 0 0 5.4128 4.1976 0.3822 H 0 0 0 0 0 0 0.2309 0.9112 -0.0848 N 0 3 0 0 0 0 -0.3730 0.9065 0.7169 H 0 0 0 0 0 0 0.2527 -0.0592 -0.4377 H 0 0 0 0 0 0 -1.7236 0.5013 -2.9745 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 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 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 2 42 1 45 -1 M END > ZINC03581780 > 5_R_20_7_4_6 > 7_S_42_5_9_8 > 9_S_16_7_11_10 > 12_S_42_14_11_13 > -115.046 > 6.09164e-05 > 1 > 5_R_20_7_4_6 > 7_S_42_5_9_8 > 9_S_16_7_11_10 > 12_S_42_14_11_13 > 5_R_20_7_4_6 > 7_S_42_5_9_8 > 9_S_16_7_11_10 > 12_S_42_14_11_13 > ZINC03581780-1055 $$$$ ZINC03581785 3D Structure written by MMmdl. 49 49 0 0 1 0 999 V2000 6.2807 -3.3787 1.5381 C 0 0 0 0 0 0 5.3601 -4.5692 1.8517 C 0 0 0 0 0 0 4.1970 -4.1600 2.6589 N 0 0 0 0 0 0 4.4712 -4.1226 4.1159 C 0 0 0 0 0 0 4.2773 -2.7198 4.7250 C 0 0 0 0 0 0 3.7022 -5.2155 4.8816 C 0 0 0 0 0 0 2.9782 -3.8672 2.1239 C 0 0 0 0 0 0 2.0063 -3.5733 2.8208 O 0 0 0 0 0 0 2.7931 -3.8178 0.5891 C 0 0 1 0 0 0 3.7119 -3.4841 0.1078 H 0 0 0 0 0 0 2.3734 -5.1695 -0.0025 C 0 0 0 0 0 0 1.8517 -4.8280 -1.4078 C 0 0 2 0 0 0 2.6980 -4.8355 -2.0961 H 0 0 0 0 0 0 1.3144 -3.3698 -1.2970 C 0 0 2 0 0 0 1.8459 -2.7779 -2.0432 H 0 0 0 0 0 0 1.6592 -2.8717 0.1282 C 0 0 2 0 0 0 0.7941 -3.0542 0.7693 H 0 0 0 0 0 0 2.0504 -1.3737 0.2286 C 0 0 0 0 0 0 0.9199 -0.4839 0.4911 N 0 0 0 0 0 0 0.0044 -0.0770 -0.3938 C 0 0 0 0 0 0 -0.0582 -0.5283 -1.5360 O 0 0 0 0 0 0 -1.0029 0.9589 0.0805 C 0 0 0 0 0 0 -0.2774 -3.9095 -2.3555 H 0 0 0 0 0 0 -0.6832 -3.5571 -0.8212 H 0 0 0 0 0 0 0.8438 -5.8551 -1.9540 C 0 0 0 0 0 0 0.7737 -6.9631 -1.3982 O 0 0 0 0 0 0 5.7616 -2.6012 0.9779 H 0 0 0 0 0 0 6.6697 -2.9271 2.4513 H 0 0 0 0 0 0 7.1360 -3.6995 0.9425 H 0 0 0 0 0 0 5.9264 -5.3360 2.3826 H 0 0 0 0 0 0 5.0674 -5.0672 0.9290 H 0 0 0 0 0 0 5.5274 -4.3466 4.2724 H 0 0 0 0 0 0 3.2303 -2.4168 4.7403 H 0 0 0 0 0 0 4.6317 -2.6942 5.7558 H 0 0 0 0 0 0 4.8363 -1.9669 4.1690 H 0 0 0 0 0 0 3.8830 -6.2005 4.4498 H 0 0 0 0 0 0 4.0144 -5.2539 5.9254 H 0 0 0 0 0 0 2.6256 -5.0430 4.8728 H 0 0 0 0 0 0 1.5884 -5.6226 0.6082 H 0 0 0 0 0 0 3.1892 -5.8903 -0.0533 H 0 0 0 0 0 0 2.5926 -1.0453 -0.6601 H 0 0 0 0 0 0 2.7400 -1.2282 1.0610 H 0 0 0 0 0 0 0.8730 -0.0849 1.4193 H 0 0 0 0 0 0 -1.5874 0.5743 0.9165 H 0 0 0 0 0 0 -0.4952 1.8702 0.3973 H 0 0 0 0 0 0 -1.6914 1.2191 -0.7244 H 0 0 0 0 0 0 -0.1248 -3.2295 -1.5899 N 0 3 0 0 0 0 -0.3441 -2.2722 -1.8513 H 0 0 0 0 0 0 0.0799 -5.4298 -2.8523 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 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 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 47 48 1 0 0 0 M CHG 2 47 1 49 -1 M END > ZINC03581785 > 9_S_7_16_11_10 > 12_R_25_14_11_13 > 14_S_47_12_16_15 > 16_S_14_18_9_17 > -74.6259 > 4.84517e-05 > 1 > 9_S_7_16_11_10 > 12_R_25_14_11_13 > 14_S_47_12_16_15 > 16_S_14_18_9_17 > 9_S_7_16_11_10 > 12_R_25_14_11_13 > 14_S_47_12_16_15 > 16_S_14_18_9_17 > ZINC03581785-1056 $$$$ ZINC03581797 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -3.2552 2.7935 -3.2625 C 0 0 0 0 0 0 -1.7862 2.3327 -3.2188 C 0 0 0 0 0 0 -1.5781 0.9832 -3.9333 C 0 0 0 0 0 0 -0.8709 3.3825 -3.7205 N 0 0 0 0 0 0 -0.9005 3.6266 -5.1815 C 0 0 0 0 0 0 0.3354 3.0701 -5.9299 C 0 0 0 0 0 0 0.5265 3.6814 -7.3270 C 0 0 0 0 0 0 0.7863 5.0699 -7.2304 O 0 0 0 0 0 0 -0.1906 4.1818 -2.8478 C 0 0 0 0 0 0 -0.3791 4.1957 -1.6315 O 0 0 0 0 0 0 0.8520 4.8469 -3.3766 N 0 0 0 0 0 0 2.2305 4.5702 -2.9648 C 0 0 0 0 0 0 3.0996 5.5908 -3.7193 C 0 0 2 0 0 0 4.0445 5.7685 -3.2048 H 0 0 0 0 0 0 2.1648 6.8149 -3.6856 C 0 0 2 0 0 0 2.2267 7.2707 -2.6962 H 0 0 0 0 0 0 0.7592 6.2247 -3.8631 C 0 0 0 0 0 0 3.3173 8.3490 -4.4732 H 0 0 0 0 0 0 2.6755 7.2503 -5.5120 H 0 0 0 0 0 0 3.4178 5.0916 -5.1483 C 0 0 0 0 0 0 3.9269 3.9683 -5.2720 O 0 0 0 0 0 0 -3.6102 2.9548 -4.2801 H 0 0 0 0 0 0 -3.9076 2.0489 -2.8054 H 0 0 0 0 0 0 -3.3907 3.7238 -2.7096 H 0 0 0 0 0 0 -1.5558 2.1321 -2.1699 H 0 0 0 0 0 0 -0.5313 0.6784 -3.8986 H 0 0 0 0 0 0 -2.1592 0.1970 -3.4503 H 0 0 0 0 0 0 -1.8842 1.0106 -4.9788 H 0 0 0 0 0 0 -1.7945 3.1989 -5.6323 H 0 0 0 0 0 0 -1.0166 4.6932 -5.3629 H 0 0 0 0 0 0 1.2532 3.2133 -5.3636 H 0 0 0 0 0 0 0.2357 1.9890 -6.0282 H 0 0 0 0 0 0 1.3649 3.2033 -7.8367 H 0 0 0 0 0 0 -0.3603 3.5196 -7.9406 H 0 0 0 0 0 0 1.7040 5.1870 -6.9433 H 0 0 0 0 0 0 2.5031 3.5378 -3.1955 H 0 0 0 0 0 0 2.3318 4.6940 -1.8853 H 0 0 0 0 0 0 0.0055 6.7951 -3.3167 H 0 0 0 0 0 0 0.4738 6.2135 -4.9137 H 0 0 0 0 0 0 2.4703 7.8518 -4.6885 N 0 3 0 0 0 0 1.6923 8.4543 -4.8922 H 0 0 0 0 0 0 3.1087 5.8490 -6.1013 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 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 9 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 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 40 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 40 41 1 0 0 0 M CHG 2 40 1 42 -1 M END > ZINC03581797 > 13_R_20_15_12_14 > 15_R_40_17_13_16 > -36.3763 > 0.00011645 > 1 > 13_R_20_15_12_14 > 15_R_40_17_13_16 > 13_R_20_15_12_14 > 15_R_40_17_13_16 > ZINC03581797-1057 $$$$ ZINC03582669 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.1280 2.7339 1.8428 C 0 0 0 0 0 0 -0.6691 3.2987 3.0154 C 0 0 0 0 0 0 -1.7735 2.6861 3.6380 C 0 0 0 0 0 0 -2.3326 1.5083 3.1078 C 0 0 0 0 0 0 -1.7913 0.9443 1.9351 C 0 0 0 0 0 0 -0.6898 1.5578 1.2981 C 0 0 0 0 0 0 -0.1214 0.9643 0.0239 C 0 0 0 0 0 0 -0.7941 1.5549 -1.2245 C 0 0 0 0 0 0 -0.2463 0.9803 -2.4506 N 0 0 0 0 0 0 -0.6527 1.3490 -3.6695 C 0 0 0 0 0 0 -1.5173 2.2000 -3.8668 O 0 0 0 0 0 0 -0.0154 0.6891 -4.8861 C 0 0 0 0 0 0 -1.7349 0.2281 -6.6244 C 0 0 0 0 0 0 -2.5828 0.8791 -7.7313 C 0 0 0 0 0 0 -1.6953 1.4470 -8.8483 C 0 0 0 0 0 0 -0.6542 2.4110 -8.2611 C 0 0 0 0 0 0 0.1619 1.7391 -7.1420 C 0 0 0 0 0 0 -2.4749 3.3937 5.1252 S 0 0 0 0 0 0 -1.5472 4.4075 5.6426 O 0 0 0 0 0 0 -3.8928 3.6961 4.8956 O 0 0 0 0 0 0 -2.4209 2.0989 6.2239 N 0 0 0 0 0 0 0.7150 3.2134 1.3659 H 0 0 0 0 0 0 -0.2496 4.2010 3.4376 H 0 0 0 0 0 0 -3.1783 1.0552 3.6055 H 0 0 0 0 0 0 -2.2313 0.0442 1.5299 H 0 0 0 0 0 0 -0.2511 -0.1187 0.0517 H 0 0 0 0 0 0 0.9541 1.1469 0.0008 H 0 0 0 0 0 0 -1.8703 1.3731 -1.1868 H 0 0 0 0 0 0 -0.6609 2.6389 -1.2386 H 0 0 0 0 0 0 0.4731 0.2790 -2.3448 H 0 0 0 0 0 0 1.0400 0.9655 -4.9073 H 0 0 0 0 0 0 -0.0655 -0.3980 -4.8040 H 0 0 0 0 0 0 -1.2310 -0.6588 -7.0131 H 0 0 0 0 0 0 -2.3907 -0.1074 -5.8186 H 0 0 0 0 0 0 -3.1996 1.6751 -7.3094 H 0 0 0 0 0 0 -3.2788 0.1479 -8.1469 H 0 0 0 0 0 0 -2.3084 1.9620 -9.5906 H 0 0 0 0 0 0 -1.1953 0.6340 -9.3784 H 0 0 0 0 0 0 -1.1546 3.3012 -7.8749 H 0 0 0 0 0 0 0.0132 2.7607 -9.0510 H 0 0 0 0 0 0 0.8405 2.4738 -6.7047 H 0 0 0 0 0 0 0.7817 0.9418 -7.5566 H 0 0 0 0 0 0 -1.4651 1.9970 6.5574 H 0 0 0 0 0 0 -3.0436 2.3192 6.9986 H 0 0 0 0 0 0 -0.7285 1.1833 -6.0897 N 0 3 0 0 0 0 -1.2585 1.9586 -5.6908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03582669 > -10.015 > 0.000116223 > 1 > ZINC03582669-1058 $$$$ ZINC03583503 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.2532 4.1497 0.4161 C 0 0 0 0 0 0 1.3228 4.5423 1.5739 C 0 0 0 0 0 0 1.4165 6.0416 1.8903 C 0 0 0 0 0 0 -0.0592 4.1941 1.2551 N 0 0 0 0 0 0 -0.6466 3.0253 1.5447 C 0 0 0 0 0 0 -0.0573 2.1097 2.1127 O 0 0 0 0 0 0 -1.9237 2.9975 1.1372 N 0 0 0 0 0 0 -2.8983 1.9679 1.2456 C 0 0 0 0 0 0 -2.6896 0.7179 1.8769 C 0 0 0 0 0 0 -3.7297 -0.2304 1.9312 C 0 0 0 0 0 0 -4.9850 0.0547 1.3591 C 0 0 0 0 0 0 -5.2067 1.2980 0.7251 C 0 0 0 0 0 0 -4.1575 2.2434 0.6769 C 0 0 0 0 0 0 -6.5304 1.6322 0.1089 C 0 0 0 0 0 0 -7.5571 0.6915 0.0170 N 0 0 0 0 0 0 -7.4063 -0.2308 0.3760 H 0 0 0 0 0 0 -8.7569 0.9204 -0.5390 C 0 0 0 0 0 0 -9.6094 0.0314 -0.5849 O 0 0 0 0 0 0 -8.9567 2.2618 -1.0702 C 0 0 0 0 0 0 -7.9632 3.1909 -0.9670 C 0 0 0 0 0 0 -6.7498 2.8138 -0.3642 N 0 0 0 0 0 0 -8.0055 4.6787 -1.5085 C 0 0 0 0 0 0 -9.1198 5.1656 -1.7982 O 0 0 0 0 0 0 -10.1476 2.4651 -1.6469 O 0 0 0 0 0 0 2.2047 3.0769 0.2231 H 0 0 0 0 0 0 1.9884 4.6666 -0.5068 H 0 0 0 0 0 0 3.2909 4.3907 0.6478 H 0 0 0 0 0 0 1.6330 3.9936 2.4665 H 0 0 0 0 0 0 0.7697 6.3085 2.7271 H 0 0 0 0 0 0 2.4345 6.3189 2.1658 H 0 0 0 0 0 0 1.1277 6.6534 1.0348 H 0 0 0 0 0 0 -0.6061 4.8976 0.7872 H 0 0 0 0 0 0 -2.2616 3.8260 0.6766 H 0 0 0 0 0 0 -1.7438 0.4615 2.3293 H 0 0 0 0 0 0 -3.5603 -1.1799 2.4172 H 0 0 0 0 0 0 -5.7673 -0.6863 1.4186 H 0 0 0 0 0 0 -4.3291 3.1960 0.1918 H 0 0 0 0 0 0 -10.6115 1.6467 -1.5485 H 0 0 0 0 0 0 -6.8988 5.2640 -1.5897 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 21 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 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03583503 > -29.4618 > 4.91679e-05 > 1 > ZINC03583503-1059 $$$$ ZINC03583503 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.4114 4.6375 2.7937 C 0 0 0 0 0 0 0.4554 5.0474 1.6630 C 0 0 0 0 0 0 1.1242 6.0189 0.6804 C 0 0 0 0 0 0 -0.0164 3.8674 0.9428 N 0 0 0 0 0 0 -1.1262 3.1804 1.2465 C 0 0 0 0 0 0 -1.8466 3.4575 2.1993 O 0 0 0 0 0 0 -1.3208 2.1410 0.4235 N 0 0 0 0 0 0 -2.4830 1.3332 0.3396 C 0 0 0 0 0 0 -2.3206 -0.0447 0.0830 C 0 0 0 0 0 0 -3.4468 -0.8786 -0.0550 C 0 0 0 0 0 0 -4.7421 -0.3336 0.0339 C 0 0 0 0 0 0 -4.9155 1.0488 0.2599 C 0 0 0 0 0 0 -3.7852 1.8789 0.4238 C 0 0 0 0 0 0 -6.2852 1.6360 0.2925 C 0 0 0 0 0 0 -7.2694 0.9585 0.8166 N 0 0 0 0 0 0 -5.8631 3.5299 -0.7676 H 0 0 0 0 0 0 -8.5731 1.4818 0.8228 C 0 0 0 0 0 0 -9.5046 0.8628 1.3396 O 0 0 0 0 0 0 -8.8014 2.7856 0.1797 C 0 0 0 0 0 0 -7.7437 3.4350 -0.3568 C 0 0 0 0 0 0 -6.4949 2.8756 -0.2838 N 0 0 0 0 0 0 -7.6016 4.7946 -1.1245 C 0 0 0 0 0 0 -8.6178 5.4921 -1.3111 O 0 0 0 0 0 0 -10.0571 3.2513 0.1579 O 0 0 0 0 0 0 0.9120 3.9775 3.5049 H 0 0 0 0 0 0 2.2893 4.1160 2.4120 H 0 0 0 0 0 0 1.7556 5.5099 3.3498 H 0 0 0 0 0 0 -0.4014 5.5617 2.1061 H 0 0 0 0 0 0 0.4294 6.3235 -0.1038 H 0 0 0 0 0 0 1.4502 6.9253 1.1917 H 0 0 0 0 0 0 1.9983 5.5753 0.2030 H 0 0 0 0 0 0 0.5044 3.5958 0.1278 H 0 0 0 0 0 0 -0.5794 1.9010 -0.2086 H 0 0 0 0 0 0 -1.3333 -0.4743 0.0035 H 0 0 0 0 0 0 -3.3211 -1.9351 -0.2383 H 0 0 0 0 0 0 -5.6079 -0.9692 -0.0872 H 0 0 0 0 0 0 -3.9261 2.9365 0.6018 H 0 0 0 0 0 0 -10.5797 2.6054 0.6048 H 0 0 0 0 0 0 -6.4219 5.0355 -1.4967 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03583503 > -28.0616 > 0.000104646 > 1 > ZINC03583503-1060 $$$$ ZINC03583503 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.2392 4.1295 0.6273 C 0 0 0 0 0 0 1.2593 4.5395 1.7373 C 0 0 0 0 0 0 1.3332 6.0451 2.0282 C 0 0 0 0 0 0 -0.1065 4.1780 1.3677 N 0 0 0 0 0 0 -0.7000 3.0114 1.6544 C 0 0 0 0 0 0 -0.1296 2.1106 2.2637 O 0 0 0 0 0 0 -1.9593 2.9703 1.1958 N 0 0 0 0 0 0 -2.9332 1.9377 1.2804 C 0 0 0 0 0 0 -2.7293 0.6819 1.9005 C 0 0 0 0 0 0 -3.7670 -0.2692 1.9256 C 0 0 0 0 0 0 -5.0122 0.0219 1.3350 C 0 0 0 0 0 0 -5.2365 1.2710 0.7099 C 0 0 0 0 0 0 -4.1834 2.2159 0.6932 C 0 0 0 0 0 0 -6.5403 1.5950 0.0830 C 0 0 0 0 0 0 -7.4972 0.6691 0.1270 N 0 0 0 0 0 0 -10.3233 0.6682 -0.9271 H 0 0 0 0 0 0 -8.6587 0.9913 -0.4459 C 0 0 0 0 0 0 -9.6960 0.1247 -0.4576 O 0 0 0 0 0 0 -8.9001 2.2056 -1.0620 C 0 0 0 0 0 0 -7.8237 3.1264 -1.0593 C 0 0 0 0 0 0 -6.6552 2.7885 -0.4769 N 0 0 0 0 0 0 -7.9603 4.4931 -1.7023 C 0 0 0 0 0 0 -9.0631 4.7790 -2.2376 O 0 0 0 0 0 0 -10.1267 2.4533 -1.6270 O 0 0 0 0 0 0 2.2034 3.0529 0.4535 H 0 0 0 0 0 0 2.0114 4.6271 -0.3158 H 0 0 0 0 0 0 3.2653 4.3800 0.8977 H 0 0 0 0 0 0 1.5341 4.0096 2.6525 H 0 0 0 0 0 0 0.6507 6.3245 2.8319 H 0 0 0 0 0 0 2.3375 6.3327 2.3409 H 0 0 0 0 0 0 1.0780 6.6390 1.1498 H 0 0 0 0 0 0 -0.6368 4.8692 0.8641 H 0 0 0 0 0 0 -2.2840 3.7913 0.7140 H 0 0 0 0 0 0 -1.7898 0.4219 2.3634 H 0 0 0 0 0 0 -3.6070 -1.2260 2.3999 H 0 0 0 0 0 0 -5.8005 -0.7170 1.3611 H 0 0 0 0 0 0 -4.3459 3.1735 0.2175 H 0 0 0 0 0 0 -10.0542 3.3537 -1.9900 H 0 0 0 0 0 0 -6.9971 5.2952 -1.6903 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03583503 > -96.0128 > 6.84525e-05 > 1 > ZINC03583503-1061 $$$$ ZINC03590177 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.1860 -3.7562 -1.0687 C 0 0 0 0 0 0 -2.6799 -2.4200 -1.6077 C 0 0 0 0 0 0 -2.9980 -2.3302 -2.7901 O 0 0 0 0 0 0 -2.6814 -1.3985 -0.7346 N 0 0 0 0 0 0 -3.1925 -0.0890 -0.9249 C 0 0 0 0 0 0 -2.7935 1.0235 -0.1040 C 0 0 0 0 0 0 -1.9056 1.3521 0.9343 C 0 0 0 0 0 0 -1.9088 2.5870 1.4465 N 0 0 0 0 0 0 -2.7469 3.4949 0.9482 C 0 0 0 0 0 0 -3.6236 3.3609 -0.0411 N 0 0 0 0 0 0 -3.6115 2.0951 -0.5326 C 0 0 0 0 0 0 -4.3956 1.5597 -1.5457 N 0 0 0 0 0 0 -4.1286 0.2461 -1.7836 N 0 0 0 0 0 0 -5.4260 2.2195 -2.3327 C 0 0 0 0 0 0 -6.6072 1.4761 -2.2683 O 0 0 0 0 0 0 -7.2919 1.5364 -1.0223 C 0 0 0 0 0 0 -7.7693 0.1176 -0.7028 C 0 0 0 0 0 0 -6.6398 -0.6457 -0.3381 O 0 0 0 0 0 0 -1.0235 0.5057 1.4713 N 0 0 0 0 0 0 -1.1393 -3.6890 -0.7730 H 0 0 0 0 0 0 -2.7795 -4.0663 -0.2086 H 0 0 0 0 0 0 -2.2737 -4.5277 -1.8346 H 0 0 0 0 0 0 -2.3236 -1.5997 0.1852 H 0 0 0 0 0 0 -2.6988 4.4741 1.4015 H 0 0 0 0 0 0 -5.5721 3.2390 -1.9692 H 0 0 0 0 0 0 -5.0835 2.2603 -3.3669 H 0 0 0 0 0 0 -6.6825 1.9259 -0.2041 H 0 0 0 0 0 0 -8.1430 2.2095 -1.1305 H 0 0 0 0 0 0 -8.4745 0.1265 0.1289 H 0 0 0 0 0 0 -8.2732 -0.3309 -1.5602 H 0 0 0 0 0 0 -6.0057 -0.5453 -1.0445 H 0 0 0 0 0 0 -0.5761 -0.1459 0.8476 H 0 0 0 0 0 0 -0.3885 0.9478 2.1202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03590177 > -84.085 > 0.000104527 > 1 > ZINC03590177-1062 $$$$ ZINC03591673 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 0.3221 1.7293 9.2064 C 0 0 0 0 0 0 -0.9075 2.6290 8.9751 C 0 0 0 0 0 0 -0.6927 3.8494 8.0334 C 0 0 0 0 0 0 0.4600 4.7809 8.4830 C 0 0 0 0 0 0 0.2787 5.3767 9.8883 C 0 0 0 0 0 0 -0.5678 3.4987 6.5344 C 0 0 0 0 0 0 -0.3822 4.3883 5.7080 O 0 0 0 0 0 0 -0.6932 2.2172 6.1699 N 0 0 0 0 0 0 -0.4814 1.6565 4.8421 C 0 0 1 0 0 0 0.5459 1.8964 4.5594 H 0 0 0 0 0 0 -0.5915 0.1486 4.9663 C 0 0 0 0 0 0 -1.6070 -0.5799 4.4651 C 0 0 0 0 0 0 -2.7689 0.0360 3.7070 C 0 0 0 0 0 0 -2.8523 1.5447 3.9438 C 0 0 1 0 0 0 -3.1825 1.7029 4.9723 H 0 0 0 0 0 0 -1.4609 2.2069 3.7658 C 0 0 2 0 0 0 -1.5549 3.2893 3.8537 H 0 0 0 0 0 0 -0.8701 1.9454 2.4475 N 0 0 0 0 0 0 -1.2736 2.4053 1.2608 C 0 0 0 0 0 0 -2.3182 3.0430 1.1325 O 0 0 0 0 0 0 -0.4161 2.0657 0.0523 C 0 0 0 0 0 0 -4.6403 1.5072 2.9430 H 0 0 0 0 0 0 -4.1797 3.0240 3.4588 H 0 0 0 0 0 0 -1.6843 -2.1159 4.6271 C 0 0 0 0 0 0 -1.1664 -2.5681 5.6659 O 0 0 0 0 0 0 0.7315 1.3283 8.2795 H 0 0 0 0 0 0 1.1218 2.2691 9.7138 H 0 0 0 0 0 0 0.0610 0.8793 9.8380 H 0 0 0 0 0 0 -1.2559 2.9884 9.9437 H 0 0 0 0 0 0 -1.7320 2.0172 8.6060 H 0 0 0 0 0 0 -1.6080 4.4405 8.0869 H 0 0 0 0 0 0 1.4117 4.2510 8.4308 H 0 0 0 0 0 0 0.5530 5.6108 7.7802 H 0 0 0 0 0 0 0.2996 4.6072 10.6600 H 0 0 0 0 0 0 1.0801 6.0810 10.1133 H 0 0 0 0 0 0 -0.6658 5.9149 9.9722 H 0 0 0 0 0 0 -0.8161 1.5471 6.9177 H 0 0 0 0 0 0 0.1966 -0.3673 5.5017 H 0 0 0 0 0 0 -3.6915 -0.4533 4.0262 H 0 0 0 0 0 0 -2.6360 -0.2079 2.6515 H 0 0 0 0 0 0 -0.0501 1.3523 2.4577 H 0 0 0 0 0 0 -0.3561 0.9856 -0.0851 H 0 0 0 0 0 0 0.5934 2.4586 0.1757 H 0 0 0 0 0 0 -0.8401 2.5005 -0.8535 H 0 0 0 0 0 0 -3.8724 2.1453 3.0761 N 0 3 0 0 0 0 -3.4125 2.3460 2.1834 H 0 0 0 0 0 0 -2.2846 -2.7099 3.7090 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 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 38 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 45 46 1 0 0 0 M CHG 2 45 1 47 -1 M END > ZINC03591673 > 9_S_8_16_11_10 > 14_S_45_16_13_15 > 16_S_18_9_14_17 > -116.018 > 4.57285e-05 > 1 > 9_S_8_16_11_10 > 14_S_45_16_13_15 > 16_S_18_9_14_17 > 9_S_8_16_11_10 > 14_S_45_16_13_15 > 16_S_18_9_14_17 > ZINC03591673-1063 $$$$ ZINC03591676 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 5.2668 3.2039 -3.3613 C 0 0 0 0 0 0 3.9582 3.6837 -2.7144 C 0 0 0 0 0 0 3.6505 2.9597 -1.4033 C 0 0 0 0 0 0 4.5562 2.6410 -0.6377 O 0 0 0 0 0 0 2.3655 2.6855 -1.1517 N 0 0 0 0 0 0 1.8199 2.1153 0.0746 C 0 0 1 0 0 0 2.0714 2.8065 0.8820 H 0 0 0 0 0 0 0.3097 2.0951 -0.0691 C 0 0 0 0 0 0 -0.4214 0.9740 -0.2184 C 0 0 0 0 0 0 0.1930 -0.4138 -0.2573 C 0 0 0 0 0 0 1.6999 -0.3508 -0.5123 C 0 0 1 0 0 0 1.8501 -0.0456 -1.5497 H 0 0 0 0 0 0 2.3700 0.6988 0.4123 C 0 0 2 0 0 0 3.4516 0.6659 0.2822 H 0 0 0 0 0 0 2.1155 0.4474 1.8363 N 0 0 0 0 0 0 2.5762 -0.5551 2.5883 C 0 0 0 0 0 0 3.2096 -1.4923 2.1040 O 0 0 0 0 0 0 2.2427 -0.5255 4.0712 C 0 0 0 0 0 0 1.6618 -2.3921 -0.6932 H 0 0 0 0 0 0 3.1775 -1.7203 -0.8674 H 0 0 0 0 0 0 -1.9599 1.0019 -0.3716 C 0 0 0 0 0 0 -2.4205 2.0156 -0.9303 O 0 0 0 0 0 0 5.2379 2.1342 -3.5700 H 0 0 0 0 0 0 5.4477 3.7230 -4.3025 H 0 0 0 0 0 0 6.1219 3.3941 -2.7110 H 0 0 0 0 0 0 3.1347 3.5475 -3.4163 H 0 0 0 0 0 0 4.0204 4.7524 -2.5068 H 0 0 0 0 0 0 1.6805 2.9968 -1.8273 H 0 0 0 0 0 0 -0.2064 3.0477 -0.0574 H 0 0 0 0 0 0 -0.0430 -0.9016 0.6902 H 0 0 0 0 0 0 -0.3040 -0.9931 -1.0381 H 0 0 0 0 0 0 1.5249 1.1316 2.2915 H 0 0 0 0 0 0 1.1631 -0.5507 4.2229 H 0 0 0 0 0 0 2.6775 -1.3867 4.5796 H 0 0 0 0 0 0 2.6395 0.3775 4.5358 H 0 0 0 0 0 0 2.3013 -1.6826 -0.3736 N 0 3 0 0 0 0 2.5072 -1.8056 0.6220 H 0 0 0 0 0 0 -2.5477 -0.0106 0.0588 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 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 6 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 36 37 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03591676 > 6_S_5_13_8_7 > 11_S_36_13_10_12 > 13_S_15_6_11_14 > -129.502 > 5.42437e-05 > 1 > 6_S_5_13_8_7 > 11_S_36_13_10_12 > 13_S_15_6_11_14 > 6_S_5_13_8_7 > 11_S_36_13_10_12 > 13_S_15_6_11_14 > ZINC03591676-1064 $$$$ ZINC03591677 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 5.4507 4.9009 -1.1528 C 0 0 0 0 0 0 5.0029 3.4351 -1.2486 C 0 0 0 0 0 0 3.5028 3.2585 -1.5738 C 0 0 0 0 0 0 3.1481 3.7241 -3.0003 C 0 0 0 0 0 0 1.6426 3.6482 -3.3087 C 0 0 0 0 0 0 2.6703 1.4339 -0.0592 C 0 0 1 0 0 0 3.2576 1.9754 0.6858 H 0 0 0 0 0 0 1.2369 1.8882 0.0068 C 0 0 0 0 0 0 0.1881 1.0620 -0.1055 C 0 0 0 0 0 0 0.2841 -0.4489 -0.1510 C 0 0 0 0 0 0 1.6794 -0.9255 -0.5488 C 0 0 1 0 0 0 1.7876 -0.7552 -1.6213 H 0 0 0 0 0 0 2.7779 -0.1044 0.2092 C 0 0 2 0 0 0 3.7705 -0.4415 -0.0987 H 0 0 0 0 0 0 2.6682 -0.3154 1.6597 N 0 0 0 0 0 0 3.0881 -1.3917 2.3300 C 0 0 0 0 0 0 3.4843 -2.3854 1.7264 O 0 0 0 0 0 0 2.9992 -1.3698 3.8471 C 0 0 0 0 0 0 0.8527 -2.8012 -0.3506 H 0 0 0 0 0 0 2.3599 -2.8327 -1.0278 H 0 0 0 0 0 0 -1.2213 1.6275 -0.2980 C 0 0 0 0 0 0 -1.2593 2.5466 -1.1375 O 0 0 0 0 0 0 5.3770 5.4184 -2.1097 H 0 0 0 0 0 0 4.8571 5.4574 -0.4260 H 0 0 0 0 0 0 6.4932 4.9674 -0.8379 H 0 0 0 0 0 0 5.2342 2.9652 -0.2916 H 0 0 0 0 0 0 5.6181 2.9257 -1.9925 H 0 0 0 0 0 0 2.9264 3.8745 -0.8802 H 0 0 0 0 0 0 3.4514 4.7640 -3.1307 H 0 0 0 0 0 0 3.7074 3.1589 -3.7477 H 0 0 0 0 0 0 1.4295 4.0770 -4.2894 H 0 0 0 0 0 0 1.2548 2.6296 -3.3192 H 0 0 0 0 0 0 1.0526 4.2140 -2.5841 H 0 0 0 0 0 0 1.0362 2.9542 0.0215 H 0 0 0 0 0 0 -0.0093 -0.8129 0.8360 H 0 0 0 0 0 0 -0.4649 -0.8302 -0.8500 H 0 0 0 0 0 0 2.2368 0.4226 2.2069 H 0 0 0 0 0 0 1.9666 -1.2432 4.1748 H 0 0 0 0 0 0 3.3728 -2.3052 4.2664 H 0 0 0 0 0 0 3.5972 -0.5564 4.2591 H 0 0 0 0 0 0 3.1114 1.8361 -1.4179 N 0 3 0 0 0 0 3.8688 1.2665 -1.7605 H 0 0 0 0 0 0 2.2978 1.7255 -2.0130 H 0 0 0 0 0 0 1.7742 -2.3858 -0.3399 N 0 3 0 0 0 0 2.2066 -2.5487 0.5728 H 0 0 0 0 0 0 -2.1161 1.0190 0.3109 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 6 41 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 44 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 M CHG 3 41 1 44 1 46 -1 M END > ZINC03591677 > 6_S_41_13_8_7 > 11_S_44_13_10_12 > 13_S_15_6_11_14 > -68.6317 > 0.000149381 > 1 > 6_S_41_13_8_7 > 11_S_44_13_10_12 > 13_S_15_6_11_14 > 6_S_41_13_8_7 > 11_S_44_13_10_12 > 13_S_15_6_11_14 > ZINC03591677-1065 $$$$ ZINC03591680 3D Structure written by MMmdl. 49 49 0 0 1 0 999 V2000 -5.2457 -6.4869 -2.3117 C 0 0 0 0 0 0 -3.9111 -6.0690 -1.6822 C 0 0 0 0 0 0 -3.7287 -4.5380 -1.6650 C 0 0 0 0 0 0 -1.2363 -4.5298 -1.5349 C 0 0 0 0 0 0 -0.9546 -3.8926 -2.9135 C 0 0 0 0 0 0 0.4456 -4.2352 -3.4361 C 0 0 0 0 0 0 -2.5893 -2.6445 -0.4853 C 0 0 1 0 0 0 -2.9867 -2.0721 -1.3267 H 0 0 0 0 0 0 -3.5943 -2.6033 0.6435 C 0 0 0 0 0 0 -3.2740 -2.4574 1.9377 C 0 0 0 0 0 0 -1.8771 -2.1816 2.4537 C 0 0 0 0 0 0 -0.8008 -2.4609 1.4072 C 0 0 1 0 0 0 -0.6574 -3.5415 1.3715 H 0 0 0 0 0 0 -1.2573 -1.9559 -0.0031 C 0 0 2 0 0 0 -0.4627 -2.1173 -0.7322 H 0 0 0 0 0 0 -1.4896 -0.5035 0.0306 N 0 0 0 0 0 0 -0.5492 0.4448 0.0107 C 0 0 0 0 0 0 0.6391 0.1460 0.1024 O 0 0 0 0 0 0 -0.9976 1.8951 -0.0621 C 0 0 0 0 0 0 0.4859 -1.7894 2.8679 H 0 0 0 0 0 0 1.2760 -2.4057 1.5517 H 0 0 0 0 0 0 -4.3467 -2.5891 3.0260 C 0 0 0 0 0 0 -5.1365 -3.5300 2.8257 O 0 0 0 0 0 0 -5.3517 -7.5729 -2.3153 H 0 0 0 0 0 0 -6.0950 -6.0827 -1.7580 H 0 0 0 0 0 0 -5.3286 -6.1479 -3.3452 H 0 0 0 0 0 0 -3.1141 -6.5571 -2.2430 H 0 0 0 0 0 0 -3.8714 -6.4641 -0.6654 H 0 0 0 0 0 0 -4.6341 -4.1254 -1.2216 H 0 0 0 0 0 0 -3.7148 -4.1460 -2.6824 H 0 0 0 0 0 0 -0.4042 -4.3400 -0.8591 H 0 0 0 0 0 0 -1.2317 -5.6149 -1.6390 H 0 0 0 0 0 0 -1.6812 -4.2410 -3.6488 H 0 0 0 0 0 0 -1.0556 -2.8075 -2.8796 H 0 0 0 0 0 0 1.2291 -3.8622 -2.7755 H 0 0 0 0 0 0 0.5813 -5.3127 -3.5428 H 0 0 0 0 0 0 0.6119 -3.7912 -4.4191 H 0 0 0 0 0 0 -4.6413 -2.7651 0.4146 H 0 0 0 0 0 0 -1.8665 -1.1382 2.7773 H 0 0 0 0 0 0 -1.7087 -2.7795 3.3529 H 0 0 0 0 0 0 -2.4533 -0.1890 0.0856 H 0 0 0 0 0 0 -0.1352 2.5633 -0.0674 H 0 0 0 0 0 0 -1.5690 2.0789 -0.9724 H 0 0 0 0 0 0 -1.6184 2.1537 0.7965 H 0 0 0 0 0 0 -2.5176 -4.0877 -0.9045 N 0 3 0 0 0 0 -2.5981 -4.5890 -0.0267 H 0 0 0 0 0 0 0.4776 -1.8744 1.8608 N 0 3 0 0 0 0 0.5598 -0.9427 1.4459 H 0 0 0 0 0 0 -4.2295 -1.7909 3.9709 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 7 45 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 47 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 M CHG 3 45 1 47 1 49 -1 M END > ZINC03591680 > 7_S_45_14_9_8 > 12_S_47_14_11_13 > 14_S_16_7_12_15 > -51.0037 > 4.97983e-05 > 1 > 7_S_45_14_9_8 > 12_S_47_14_11_13 > 14_S_16_7_12_15 > 7_S_45_14_9_8 > 12_S_47_14_11_13 > 14_S_16_7_12_15 > ZINC03591680-1066 $$$$ ZINC03591684 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.6888 3.6245 -0.7177 C 0 0 0 0 0 0 0.9975 2.1934 -0.3096 C 0 0 0 0 0 0 2.1522 1.8111 -0.1387 O 0 0 0 0 0 0 -0.0285 1.3695 -0.0798 N 0 0 0 0 0 0 0.0625 -0.0735 0.1996 C 0 0 1 0 0 0 0.8402 -0.4690 -0.4563 H 0 0 0 0 0 0 0.4611 -0.2788 1.7072 C 0 0 2 0 0 0 0.5374 -1.3377 1.9455 H 0 0 0 0 0 0 -0.6155 0.2829 2.6268 C 0 0 0 0 0 0 -1.9926 -0.1726 2.2004 C 0 0 0 0 0 0 -2.3087 -0.5609 0.9569 C 0 0 0 0 0 0 -1.3311 -0.7082 -0.1854 C 0 0 2 0 0 0 -1.7249 -0.1246 -1.0196 H 0 0 0 0 0 0 -0.1177 -2.9215 -0.5172 C 0 0 0 0 0 0 -2.1920 -2.4092 -1.8303 C 0 0 0 0 0 0 -3.6779 -1.9782 -1.6779 C 0 0 0 0 0 0 -4.4993 -2.2080 -2.9561 C 0 0 0 0 0 0 -4.4377 -3.6716 -3.4024 C 0 0 0 0 0 0 -2.9833 -4.1111 -3.5952 C 0 0 0 0 0 0 -2.1530 -3.8858 -2.3209 C 0 0 0 0 0 0 -3.0391 -0.2257 3.3230 C 0 0 0 0 0 0 -3.7755 -1.2279 3.2612 O 0 0 0 0 0 0 1.7423 0.6533 3.0175 H 0 0 0 0 0 0 2.5235 -0.3370 1.9505 H 0 0 0 0 0 0 0.1122 4.1341 0.0550 H 0 0 0 0 0 0 1.6113 4.1857 -0.8740 H 0 0 0 0 0 0 0.1212 3.6486 -1.6484 H 0 0 0 0 0 0 -0.9566 1.7785 -0.1114 H 0 0 0 0 0 0 -0.4407 -0.0368 3.6575 H 0 0 0 0 0 0 -0.6251 1.3746 2.6438 H 0 0 0 0 0 0 -3.3379 -0.8566 0.7899 H 0 0 0 0 0 0 0.4316 -2.7646 0.4044 H 0 0 0 0 0 0 -0.2892 -3.9981 -0.5363 H 0 0 0 0 0 0 0.5301 -2.6659 -1.3575 H 0 0 0 0 0 0 -1.7423 -1.8043 -2.6208 H 0 0 0 0 0 0 -4.1457 -2.5264 -0.8573 H 0 0 0 0 0 0 -3.7732 -0.9211 -1.4326 H 0 0 0 0 0 0 -4.1348 -1.5631 -3.7575 H 0 0 0 0 0 0 -5.5389 -1.9213 -2.7861 H 0 0 0 0 0 0 -4.9947 -3.8023 -4.3321 H 0 0 0 0 0 0 -4.9276 -4.3087 -2.6635 H 0 0 0 0 0 0 -2.5437 -3.5626 -4.4300 H 0 0 0 0 0 0 -2.9550 -5.1651 -3.8777 H 0 0 0 0 0 0 -1.1378 -4.2030 -2.5604 H 0 0 0 0 0 0 -2.5199 -4.5537 -1.5390 H 0 0 0 0 0 0 -1.4008 -2.1657 -0.5679 N 0 3 2 0 0 0 -1.9690 -2.5733 0.1685 H 0 0 0 0 0 0 -2.9515 0.6861 4.1624 O 0 5 0 0 0 0 1.7651 0.3166 2.0648 N 0 3 0 0 0 0 1.9425 1.0996 1.4318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 46 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 23 49 1 0 0 0 24 49 1 0 0 0 46 47 1 0 0 0 49 50 1 0 0 0 M CHG 3 46 1 48 -1 49 1 M END > ZINC03591684 > 5_S_4_12_7_6 > 7_S_49_5_9_8 > 12_S_46_5_11_13 > 46_R_12_15_14_47 > -42.2634 > 7.00873e-05 > 1 > 5_S_4_12_7_6 > 7_S_49_5_9_8 > 12_S_46_5_11_13 > 46_R_12_15_14_47 > 5_S_4_12_7_6 > 7_S_49_5_9_8 > 12_S_46_5_11_13 > 46_R_12_15_14_47 > ZINC03591684-1067 $$$$ ZINC03591693 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.3519 -4.7478 -1.7547 C 0 0 0 0 0 0 1.9194 -3.6193 -0.9092 C 0 0 0 0 0 0 3.0331 -3.7022 -0.4014 O 0 0 0 0 0 0 1.1867 -2.5098 -0.7726 N 0 0 0 0 0 0 1.5294 -1.3587 0.0767 C 0 0 1 0 0 0 1.9445 -1.7373 1.0118 H 0 0 0 0 0 0 2.6487 -0.4967 -0.6042 C 0 0 1 0 0 0 2.3303 -0.2658 -1.6238 H 0 0 0 0 0 0 2.8532 0.8200 0.1301 C 0 0 0 0 0 0 1.5428 1.5589 0.2116 C 0 0 0 0 0 0 0.3619 0.9361 0.2936 C 0 0 0 0 0 0 0.2071 -0.5628 0.3975 C 0 0 2 0 0 0 -0.5154 -0.7486 -0.3956 H 0 0 0 0 0 0 0.4614 -0.4580 2.8958 C 0 0 0 0 0 0 -0.3385 -0.1460 4.1686 C 0 0 0 0 0 0 -0.4728 -1.3459 5.1154 C 0 0 0 0 0 0 -0.7471 -2.6766 4.4033 C 0 0 0 0 0 0 -1.7082 -2.5383 3.2140 C 0 0 0 0 0 0 -1.0475 -2.2308 1.8407 C 0 0 1 0 0 0 -0.2916 -2.9976 1.6647 H 0 0 0 0 0 0 -2.1572 -2.3712 0.7682 C 0 0 0 0 0 0 -2.8801 -1.1542 0.7384 O 0 0 0 0 0 0 1.6323 3.0873 0.1806 C 0 0 0 0 0 0 1.0195 3.6407 1.1105 O 0 0 0 0 0 0 4.4932 -0.7941 -1.4589 H 0 0 0 0 0 0 4.4641 -1.0855 0.1576 H 0 0 0 0 0 0 1.1962 -4.4242 -2.7844 H 0 0 0 0 0 0 2.0404 -5.5944 -1.7711 H 0 0 0 0 0 0 0.4023 -5.0991 -1.3505 H 0 0 0 0 0 0 0.3367 -2.4601 -1.3203 H 0 0 0 0 0 0 3.2302 0.6821 1.1444 H 0 0 0 0 0 0 3.5891 1.4338 -0.3958 H 0 0 0 0 0 0 -0.5342 1.5460 0.3363 H 0 0 0 0 0 0 1.2393 -1.1944 3.0983 H 0 0 0 0 0 0 0.9999 0.4611 2.6661 H 0 0 0 0 0 0 0.1601 0.6551 4.7187 H 0 0 0 0 0 0 -1.3191 0.2609 3.9150 H 0 0 0 0 0 0 0.4314 -1.4478 5.7185 H 0 0 0 0 0 0 -1.2739 -1.1371 5.8274 H 0 0 0 0 0 0 0.1851 -3.1458 4.0858 H 0 0 0 0 0 0 -1.1754 -3.3637 5.1362 H 0 0 0 0 0 0 -2.2206 -3.4985 3.1315 H 0 0 0 0 0 0 -2.5009 -1.8225 3.4413 H 0 0 0 0 0 0 -1.7509 -2.5827 -0.2212 H 0 0 0 0 0 0 -2.8338 -3.1996 0.9893 H 0 0 0 0 0 0 -3.7253 -1.2875 0.3183 H 0 0 0 0 0 0 -0.4000 -0.8748 1.7394 N 0 3 2 0 0 0 -1.2118 -0.2639 1.7626 H 0 0 0 0 0 0 2.3136 3.5449 -0.7535 O 0 5 0 0 0 0 3.9495 -1.1872 -0.7036 N 0 3 0 0 0 0 3.7902 -2.1840 -0.8544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 50 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 47 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 25 50 1 0 0 0 26 50 1 0 0 0 47 48 1 0 0 0 50 51 1 0 0 0 M CHG 3 47 1 49 -1 50 1 M END > ZINC03591693 > 5_S_4_12_7_6 > 7_R_50_5_9_8 > 12_S_47_5_11_13 > 19_S_47_21_18_20 > 47_S_19_12_14_48 > -42.4815 > 5.65495e-05 > 1 > 5_S_4_12_7_6 > 7_R_50_5_9_8 > 12_S_47_5_11_13 > 19_S_47_21_18_20 > 47_S_19_12_14_48 > 5_S_4_12_7_6 > 7_R_50_5_9_8 > 12_S_47_5_11_13 > 19_S_47_21_18_20 > 47_S_19_12_14_48 > ZINC03591693-1068 $$$$ ZINC03591695 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.5021 9.6819 -0.7191 C 0 0 0 0 0 0 0.4825 8.4047 0.1047 C 0 0 0 0 0 0 -0.1699 8.3250 1.1411 O 0 0 0 0 0 0 1.1659 7.3519 -0.3547 N 0 0 0 0 0 0 1.3477 6.0752 0.3522 C 0 0 1 0 0 0 1.5112 6.2801 1.4122 H 0 0 0 0 0 0 0.0321 5.2222 0.2807 C 0 0 1 0 0 0 -0.2788 5.1521 -0.7649 H 0 0 0 0 0 0 0.2844 3.8137 0.7945 C 0 0 0 0 0 0 1.3689 3.1980 -0.0482 C 0 0 0 0 0 0 2.3900 3.9087 -0.5370 C 0 0 0 0 0 0 2.6408 5.3665 -0.2217 C 0 0 2 0 0 0 2.9269 5.8245 -1.1702 H 0 0 0 0 0 0 4.2331 6.7684 1.1654 C 0 0 1 0 0 0 3.4086 7.4643 1.3172 H 0 0 0 0 0 0 4.9821 6.6035 2.5092 C 0 0 0 0 0 0 6.2149 5.6824 2.3709 C 0 0 0 0 0 0 5.9338 4.4630 1.4642 C 0 0 0 0 0 0 5.0884 4.8441 0.2256 C 0 0 2 0 0 0 4.9799 3.9488 -0.3864 H 0 0 0 0 0 0 5.7383 5.9852 -0.5783 C 0 0 0 0 0 0 5.1671 7.2687 0.0476 C 0 0 0 0 0 0 1.1977 1.7177 -0.4081 C 0 0 0 0 0 0 2.2379 1.0489 -0.2762 O 0 0 0 0 0 0 -1.9732 5.4694 0.6416 H 0 0 0 0 0 0 -1.0510 5.5557 1.9989 H 0 0 0 0 0 0 0.0592 9.5190 -1.7022 H 0 0 0 0 0 0 -0.0697 10.4662 -0.2204 H 0 0 0 0 0 0 1.5215 10.0456 -0.8509 H 0 0 0 0 0 0 1.6010 7.4603 -1.2632 H 0 0 0 0 0 0 -0.6279 3.2153 0.7285 H 0 0 0 0 0 0 0.5974 3.7923 1.8391 H 0 0 0 0 0 0 3.0802 3.3909 -1.1929 H 0 0 0 0 0 0 5.2962 7.5766 2.8923 H 0 0 0 0 0 0 4.3051 6.1951 3.2617 H 0 0 0 0 0 0 7.0425 6.2549 1.9481 H 0 0 0 0 0 0 6.5637 5.3561 3.3524 H 0 0 0 0 0 0 6.8785 4.0121 1.1532 H 0 0 0 0 0 0 5.4168 3.6888 2.0349 H 0 0 0 0 0 0 6.8288 5.9495 -0.5408 H 0 0 0 0 0 0 5.4565 5.9217 -1.6307 H 0 0 0 0 0 0 4.6080 7.8309 -0.7018 H 0 0 0 0 0 0 5.9489 7.9314 0.4239 H 0 0 0 0 0 0 3.8073 5.4170 0.7210 N 0 3 0 0 0 0 3.5416 4.8599 1.5223 H 0 0 0 0 0 0 0.0623 1.4162 -0.8159 O 0 5 0 0 0 0 -1.1010 5.8071 1.0240 N 0 3 0 0 0 0 -1.0523 6.8250 0.9609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 47 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 44 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 26 47 1 0 0 0 44 45 1 0 0 0 47 48 1 0 0 0 M CHG 3 44 1 46 -1 47 1 M END > ZINC03591695 > 5_S_4_12_7_6 > 7_R_47_5_9_8 > 12_S_44_5_11_13 > 14_S_44_22_16_15 > 19_R_44_21_18_20 > -20.0754 > 8.8691e-05 > 1 > 5_S_4_12_7_6 > 7_R_47_5_9_8 > 12_S_44_5_11_13 > 14_S_44_22_16_15 > 19_R_44_21_18_20 > 5_S_4_12_7_6 > 7_R_47_5_9_8 > 12_S_44_5_11_13 > 14_S_44_22_16_15 > 19_R_44_21_18_20 > ZINC03591695-1069 $$$$ ZINC03591699 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -3.5251 2.8087 -0.2845 C 0 0 0 0 0 0 -2.9234 2.3228 -1.6081 C 0 0 0 0 0 0 -1.6243 3.0641 -1.9657 C 0 0 0 0 0 0 -1.0410 2.6816 -3.3410 C 0 0 0 0 0 0 -0.5483 1.2210 -3.3948 C 0 0 0 0 0 0 0.1000 0.8863 -4.7504 C 0 0 0 0 0 0 0.7276 3.2325 -5.0832 C 0 0 0 0 0 0 0.1141 3.6237 -3.7287 C 0 0 0 0 0 0 2.0324 1.4082 -6.2402 C 0 0 1 0 0 0 2.0618 0.3179 -6.2900 H 0 0 0 0 0 0 1.3233 1.8184 -7.5084 C 0 0 0 0 0 0 1.8439 2.6367 -8.4287 C 0 0 0 0 0 0 3.2554 3.1651 -8.3643 C 0 0 0 0 0 0 4.1460 2.2224 -7.5622 C 0 0 2 0 0 0 4.2313 1.2791 -8.1067 H 0 0 0 0 0 0 3.5124 1.9260 -6.1593 C 0 0 2 0 0 0 3.5166 2.8725 -5.6151 H 0 0 0 0 0 0 4.3050 0.9587 -5.3829 N 0 0 0 0 0 0 5.4656 1.2125 -4.7695 C 0 0 0 0 0 0 6.0362 2.2868 -4.9252 O 0 0 0 0 0 0 6.0786 0.1111 -3.9198 C 0 0 0 0 0 0 6.0241 2.5868 -8.3270 H 0 0 0 0 0 0 5.4231 3.8204 -7.4261 H 0 0 0 0 0 0 1.0044 3.0945 -9.6282 C 0 0 0 0 0 0 -0.1424 3.4641 -9.3162 O 0 0 0 0 0 0 -4.4446 2.2692 -0.0538 H 0 0 0 0 0 0 -2.8365 2.6558 0.5472 H 0 0 0 0 0 0 -3.7708 3.8706 -0.3250 H 0 0 0 0 0 0 -3.6592 2.4601 -2.4021 H 0 0 0 0 0 0 -2.7446 1.2503 -1.5335 H 0 0 0 0 0 0 -1.8352 4.1353 -1.9579 H 0 0 0 0 0 0 -0.8831 2.9013 -1.1817 H 0 0 0 0 0 0 -1.8334 2.8049 -4.0832 H 0 0 0 0 0 0 0.1573 1.0350 -2.5833 H 0 0 0 0 0 0 -1.3832 0.5383 -3.2293 H 0 0 0 0 0 0 -0.6519 0.9347 -5.5412 H 0 0 0 0 0 0 0.4590 -0.1438 -4.7245 H 0 0 0 0 0 0 -0.0255 3.3629 -5.8650 H 0 0 0 0 0 0 1.5350 3.9241 -5.3246 H 0 0 0 0 0 0 -0.2540 4.6504 -3.7849 H 0 0 0 0 0 0 0.8803 3.6211 -2.9517 H 0 0 0 0 0 0 0.3043 1.4794 -7.6576 H 0 0 0 0 0 0 3.2139 4.1675 -7.9350 H 0 0 0 0 0 0 3.6491 3.2767 -9.3777 H 0 0 0 0 0 0 3.9566 0.0118 -5.2952 H 0 0 0 0 0 0 6.3050 -0.7685 -4.5232 H 0 0 0 0 0 0 7.0103 0.4540 -3.4665 H 0 0 0 0 0 0 5.4052 -0.1811 -3.1136 H 0 0 0 0 0 0 1.2199 1.8210 -5.0507 N 0 3 0 0 0 0 1.8365 1.7596 -4.2539 H 0 0 0 0 0 0 5.4959 2.8166 -7.4974 N 0 3 0 0 0 0 5.9738 2.4876 -6.6577 H 0 0 0 0 0 0 1.5832 3.0299 -10.7262 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 49 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 49 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 9 49 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 51 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 51 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 3 49 1 51 1 53 -1 M END > ZINC03591699 > 9_S_49_16_11_10 > 14_R_51_16_13_15 > 16_S_18_9_14_17 > -47.0065 > 8.52734e-05 > 1 > 9_S_49_16_11_10 > 14_R_51_16_13_15 > 16_S_18_9_14_17 > 9_S_49_16_11_10 > 14_R_51_16_13_15 > 16_S_18_9_14_17 > ZINC03591699-1070 $$$$ ZINC03591702 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.0879 -0.3432 -2.8022 C 0 0 0 0 0 0 -1.9135 0.1063 -1.5883 C 0 0 0 0 0 0 -1.5216 1.5213 -1.1268 C 0 0 0 0 0 0 -2.3113 1.9469 0.1245 C 0 0 0 0 0 0 -2.5762 -0.3952 0.8097 C 0 0 0 0 0 0 -1.7804 -0.8795 -0.4143 C 0 0 0 0 0 0 -2.6759 1.4394 2.5405 C 0 0 1 0 0 0 -2.5653 2.5237 2.6030 H 0 0 0 0 0 0 -4.1689 1.2167 2.5722 C 0 0 0 0 0 0 -4.7964 0.4616 3.4798 C 0 0 0 0 0 0 -4.0965 -0.1743 4.6551 C 0 0 0 0 0 0 -2.8429 0.6118 5.0236 C 0 0 2 0 0 0 -3.1457 1.5973 5.3850 H 0 0 0 0 0 0 -1.9262 0.8082 3.7671 C 0 0 2 0 0 0 -1.5785 -0.1870 3.4831 H 0 0 0 0 0 0 -0.7415 1.6293 4.0647 N 0 0 0 0 0 0 0.3356 1.2289 4.7485 C 0 0 0 0 0 0 0.3546 0.1373 5.3069 O 0 0 0 0 0 0 1.5093 2.1889 4.8558 C 0 0 0 0 0 0 -2.5961 0.1896 7.0249 H 0 0 0 0 0 0 -2.2848 -1.0821 6.0347 H 0 0 0 0 0 0 -6.3026 0.1948 3.3641 C 0 0 0 0 0 0 -6.6619 -0.1184 2.2144 O 0 0 0 0 0 0 -0.0220 -0.3917 -2.5759 H 0 0 0 0 0 0 -1.3967 -1.3320 -3.1454 H 0 0 0 0 0 0 -1.2156 0.3408 -3.6427 H 0 0 0 0 0 0 -2.9614 0.1267 -1.8972 H 0 0 0 0 0 0 -0.4496 1.5658 -0.9271 H 0 0 0 0 0 0 -1.7064 2.2340 -1.9333 H 0 0 0 0 0 0 -1.9772 2.9391 0.4317 H 0 0 0 0 0 0 -3.3721 2.0367 -0.1205 H 0 0 0 0 0 0 -3.6407 -0.3886 0.5603 H 0 0 0 0 0 0 -2.4614 -1.1152 1.6201 H 0 0 0 0 0 0 -2.1462 -1.8626 -0.7181 H 0 0 0 0 0 0 -0.7298 -1.0164 -0.1525 H 0 0 0 0 0 0 -4.7671 1.6443 1.7754 H 0 0 0 0 0 0 -3.8776 -1.2097 4.3889 H 0 0 0 0 0 0 -4.7778 -0.2099 5.5090 H 0 0 0 0 0 0 -0.7226 2.5852 3.7307 H 0 0 0 0 0 0 1.2186 3.1069 5.3676 H 0 0 0 0 0 0 2.3229 1.7335 5.4231 H 0 0 0 0 0 0 1.8958 2.4454 3.8691 H 0 0 0 0 0 0 -2.1223 0.9668 1.2307 N 0 3 0 0 0 0 -1.1229 0.8997 1.3559 H 0 0 0 0 0 0 -2.1824 -0.0844 6.1453 N 0 3 0 0 0 0 -1.1825 0.1203 6.1328 H 0 0 0 0 0 0 -6.9399 0.3299 4.4226 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 43 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 7 43 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 45 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 45 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 3 43 1 45 1 47 -1 M END > ZINC03591702 > 7_S_43_14_9_8 > 12_R_45_14_11_13 > 14_S_16_7_12_15 > -47.8263 > 7.92254e-05 > 1 > 7_S_43_14_9_8 > 12_R_45_14_11_13 > 14_S_16_7_12_15 > 7_S_43_14_9_8 > 12_R_45_14_11_13 > 14_S_16_7_12_15 > ZINC03591702-1071 $$$$ ZINC03591707 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 5.3309 0.0133 -4.5082 C 0 0 0 0 0 0 4.5110 1.2930 -4.2798 C 0 0 0 0 0 0 3.0353 1.0553 -3.8966 C 0 0 0 0 0 0 2.8180 0.3661 -2.5393 C 0 0 0 0 0 0 2.3341 2.2466 -3.2209 C 0 0 0 0 0 0 1.4440 1.7255 -0.8861 C 0 0 1 0 0 0 1.3171 0.8208 -0.2890 H 0 0 0 0 0 0 2.6526 2.4093 -0.2823 C 0 0 0 0 0 0 2.6827 3.6942 0.0875 C 0 0 0 0 0 0 1.4765 4.5940 0.0177 C 0 0 0 0 0 0 0.2137 3.7729 0.2371 C 0 0 2 0 0 0 0.2506 3.3521 1.2450 H 0 0 0 0 0 0 0.1328 2.5895 -0.7898 C 0 0 2 0 0 0 -0.0359 3.0436 -1.7694 H 0 0 0 0 0 0 -1.0045 1.7024 -0.4901 N 0 0 0 0 0 0 -2.2889 1.9735 -0.7449 C 0 0 0 0 0 0 -2.6248 3.0775 -1.1602 O 0 0 0 0 0 0 -3.3183 0.8936 -0.4537 C 0 0 0 0 0 0 -1.0651 5.1438 1.0833 H 0 0 0 0 0 0 -0.8025 5.3901 -0.5181 H 0 0 0 0 0 0 3.9666 4.3214 0.6448 C 0 0 0 0 0 0 4.9797 4.0652 -0.0299 O 0 0 0 0 0 0 2.2902 0.4156 -5.0936 C 0 0 0 0 0 0 2.1705 1.3090 -6.3391 C 0 0 0 0 0 0 5.2823 -0.6607 -3.6530 H 0 0 0 0 0 0 5.0067 -0.5336 -5.3932 H 0 0 0 0 0 0 6.3823 0.2611 -4.6618 H 0 0 0 0 0 0 4.5971 1.9374 -5.1550 H 0 0 0 0 0 0 5.0100 1.8543 -3.4867 H 0 0 0 0 0 0 3.6739 0.4800 -1.8714 H 0 0 0 0 0 0 2.5138 -0.6797 -2.6030 H 0 0 0 0 0 0 1.6179 2.7801 -3.8459 H 0 0 0 0 0 0 3.0402 2.9450 -2.7645 H 0 0 0 0 0 0 3.5659 1.8382 -0.1647 H 0 0 0 0 0 0 1.4873 5.0994 -0.9492 H 0 0 0 0 0 0 1.5532 5.3751 0.7784 H 0 0 0 0 0 0 -0.8204 0.8144 -0.0375 H 0 0 0 0 0 0 -3.3297 0.6398 0.6068 H 0 0 0 0 0 0 -4.3178 1.2369 -0.7256 H 0 0 0 0 0 0 -3.1102 -0.0100 -1.0273 H 0 0 0 0 0 0 2.7587 -0.5256 -5.3840 H 0 0 0 0 0 0 1.2790 0.1302 -4.8025 H 0 0 0 0 0 0 3.1402 1.4993 -6.7998 H 0 0 0 0 0 0 1.5583 0.8228 -7.1000 H 0 0 0 0 0 0 1.7097 2.2718 -6.1210 H 0 0 0 0 0 0 1.7144 1.2952 -2.2945 N 0 3 0 0 0 0 0.8851 0.9120 -2.7237 H 0 0 0 0 0 0 -0.9455 4.6864 0.1904 N 0 3 0 0 0 0 -1.7835 4.1619 -0.0627 H 0 0 0 0 0 0 3.8117 4.9677 1.6956 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 46 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 6 46 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 48 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 3 46 1 48 1 50 -1 M END > ZINC03591707 > 6_S_46_13_8_7 > 11_R_48_13_10_12 > 13_S_15_6_11_14 > -37.0678 > 5.71259e-05 > 1 > 6_S_46_13_8_7 > 11_R_48_13_10_12 > 13_S_15_6_11_14 > 6_S_46_13_8_7 > 11_R_48_13_10_12 > 13_S_15_6_11_14 > ZINC03591707-1072 $$$$ ZINC03591709 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -4.2496 -0.8710 0.4020 C 0 0 0 0 0 0 -2.9441 -0.3880 -0.2083 C 0 0 0 0 0 0 -2.8664 -0.0964 -1.3964 O 0 0 0 0 0 0 -1.8893 -0.2476 0.6003 N 0 0 0 0 0 0 -0.5131 0.0671 0.1801 C 0 0 1 0 0 0 -0.2875 -0.4569 -0.7484 H 0 0 0 0 0 0 -0.3452 1.5800 -0.1893 C 0 0 1 0 0 0 -0.5714 2.1799 0.6951 H 0 0 0 0 0 0 1.0898 1.8604 -0.6209 C 0 0 0 0 0 0 2.0686 1.3395 0.4020 C 0 0 0 0 0 0 1.7770 0.3681 1.2742 C 0 0 0 0 0 0 0.4831 -0.4102 1.3060 C 0 0 2 0 0 0 0.0333 -0.1583 2.2684 H 0 0 0 0 0 0 -0.0089 -2.8266 0.5697 C 0 0 0 0 0 0 0.5344 -4.2728 0.4690 C 0 0 0 0 0 0 -0.4497 -5.3666 0.9359 C 0 0 0 0 0 0 -0.9636 -5.2606 2.3879 C 0 0 0 0 0 0 0.1401 -5.1876 3.4633 C 0 0 0 0 0 0 0.0921 -3.9353 4.3657 C 0 0 0 0 0 0 0.0646 -2.5739 3.6410 C 0 0 0 0 0 0 1.2603 -2.3292 2.6905 C 0 0 0 0 0 0 3.4530 2.0095 0.4201 C 0 0 0 0 0 0 4.3890 1.2092 0.6018 O 0 0 0 0 0 0 -1.4512 3.0169 -1.1731 H 0 0 0 0 0 0 -0.7784 1.8948 -2.1644 H 0 0 0 0 0 0 -4.6151 -0.1676 1.1508 H 0 0 0 0 0 0 -5.0168 -0.9679 -0.3681 H 0 0 0 0 0 0 -4.1238 -1.8474 0.8705 H 0 0 0 0 0 0 -2.0601 -0.4112 1.5847 H 0 0 0 0 0 0 1.3373 1.3959 -1.5770 H 0 0 0 0 0 0 1.2324 2.9359 -0.7519 H 0 0 0 0 0 0 2.5537 0.1138 1.9860 H 0 0 0 0 0 0 -1.0183 -2.8237 0.9772 H 0 0 0 0 0 0 -0.1205 -2.5015 -0.4622 H 0 0 0 0 0 0 1.5001 -4.4081 0.9500 H 0 0 0 0 0 0 0.7575 -4.4764 -0.5805 H 0 0 0 0 0 0 0.0331 -6.3378 0.8103 H 0 0 0 0 0 0 -1.3097 -5.3878 0.2641 H 0 0 0 0 0 0 -1.5666 -6.1492 2.5863 H 0 0 0 0 0 0 -1.6726 -4.4410 2.4893 H 0 0 0 0 0 0 1.1282 -5.3072 3.0209 H 0 0 0 0 0 0 0.0419 -6.0620 4.1101 H 0 0 0 0 0 0 0.9459 -3.9647 5.0456 H 0 0 0 0 0 0 -0.7875 -4.0031 5.0085 H 0 0 0 0 0 0 0.0702 -1.7937 4.4046 H 0 0 0 0 0 0 -0.8938 -2.4464 3.1432 H 0 0 0 0 0 0 1.8945 -3.2103 2.6301 H 0 0 0 0 0 0 1.9230 -1.6024 3.1613 H 0 0 0 0 0 0 0.8704 -1.8665 1.3176 N 0 3 0 0 0 0 1.7430 -1.8678 0.7995 H 0 0 0 0 0 0 3.4394 3.2451 0.2864 O 0 5 0 0 0 0 -1.2351 2.0360 -1.2755 N 0 3 0 0 0 0 -2.0842 1.4705 -1.2829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 24 52 1 0 0 0 25 52 1 0 0 0 49 50 1 0 0 0 52 53 1 0 0 0 M CHG 3 49 1 51 -1 52 1 M END > ZINC03591709 > 5_S_4_12_7_6 > 7_R_52_5_9_8 > 12_S_49_5_11_13 > -29.9011 > 9.9452e-05 > 1 > 5_S_4_12_7_6 > 7_R_52_5_9_8 > 12_S_49_5_11_13 > 5_S_4_12_7_6 > 7_R_52_5_9_8 > 12_S_49_5_11_13 > ZINC03591709-1073 $$$$ ZINC03591711 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.5648 9.7081 -0.1434 C 0 0 0 0 0 0 1.0903 8.3665 0.3908 C 0 0 0 0 0 0 0.1735 8.2925 1.2015 O 0 0 0 0 0 0 1.6739 7.2615 -0.0837 N 0 0 0 0 0 0 1.4367 5.8914 0.3979 C 0 0 1 0 0 0 1.3806 5.9292 1.4877 H 0 0 0 0 0 0 0.0677 5.3090 -0.0908 C 0 0 1 0 0 0 0.0637 5.3120 -1.1832 H 0 0 0 0 0 0 -0.1048 3.8717 0.3921 C 0 0 0 0 0 0 1.1009 3.0332 0.0421 C 0 0 0 0 0 0 2.3160 3.5460 -0.1799 C 0 0 0 0 0 0 2.6634 5.0032 -0.0046 C 0 0 2 0 0 0 2.9978 5.3302 -0.9912 H 0 0 0 0 0 0 3.6373 4.3605 2.2361 C 0 0 0 0 0 0 4.6008 4.8519 3.3339 C 0 0 0 0 0 0 4.5309 6.3574 3.6749 C 0 0 0 0 0 0 4.9290 7.3704 2.5729 C 0 0 0 0 0 0 6.1574 6.9872 1.7151 C 0 0 0 0 0 0 5.8418 6.3718 0.3320 C 0 0 0 0 0 0 5.1423 5.0010 0.3609 C 0 0 0 0 0 0 0.8689 1.5184 -0.0366 C 0 0 0 0 0 0 1.7454 0.8534 0.5457 O 0 0 0 0 0 0 -1.8701 5.9820 -0.2939 H 0 0 0 0 0 0 -1.4047 5.7504 1.2630 H 0 0 0 0 0 0 1.3978 9.7826 -1.2184 H 0 0 0 0 0 0 1.0203 10.5230 0.3367 H 0 0 0 0 0 0 2.6265 9.8546 0.0573 H 0 0 0 0 0 0 2.3393 7.3987 -0.8346 H 0 0 0 0 0 0 -0.9967 3.4322 -0.0617 H 0 0 0 0 0 0 -0.2436 3.8093 1.4727 H 0 0 0 0 0 0 3.1146 2.8598 -0.4395 H 0 0 0 0 0 0 2.6164 4.4395 2.6101 H 0 0 0 0 0 0 3.8036 3.2952 2.0561 H 0 0 0 0 0 0 5.6284 4.5686 3.1065 H 0 0 0 0 0 0 4.3725 4.2926 4.2436 H 0 0 0 0 0 0 5.1990 6.5189 4.5239 H 0 0 0 0 0 0 3.5378 6.6062 4.0534 H 0 0 0 0 0 0 5.1630 8.3061 3.0862 H 0 0 0 0 0 0 4.0784 7.6299 1.9430 H 0 0 0 0 0 0 6.8440 6.3528 2.2783 H 0 0 0 0 0 0 6.7268 7.9008 1.5307 H 0 0 0 0 0 0 6.7861 6.2556 -0.2042 H 0 0 0 0 0 0 5.2625 7.0792 -0.2630 H 0 0 0 0 0 0 5.7612 4.2787 0.8955 H 0 0 0 0 0 0 5.0787 4.6014 -0.6531 H 0 0 0 0 0 0 3.7915 5.1322 0.9692 N 0 3 0 0 0 0 3.7776 6.0917 1.2839 H 0 0 0 0 0 0 -0.1517 1.1767 -0.6582 O 0 5 0 0 0 0 -1.1060 6.0835 0.3585 N 0 3 0 0 0 0 -0.8469 7.0641 0.4696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 49 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 23 49 1 0 0 0 24 49 1 0 0 0 46 47 1 0 0 0 49 50 1 0 0 0 M CHG 3 46 1 48 -1 49 1 M END > ZINC03591711 > 5_S_4_12_7_6 > 7_R_49_5_9_8 > 12_S_46_5_11_13 > -41.2354 > 9.5311e-05 > 1 > 5_S_4_12_7_6 > 7_R_49_5_9_8 > 12_S_46_5_11_13 > 5_S_4_12_7_6 > 7_R_49_5_9_8 > 12_S_46_5_11_13 > ZINC03591711-1074 $$$$ ZINC03591713 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 6.9551 5.4715 -1.0728 C 0 0 0 0 0 0 5.6955 5.1624 -0.2802 C 0 0 0 0 0 0 5.2866 5.9260 0.5878 O 0 0 0 0 0 0 5.0196 4.0508 -0.5868 N 0 0 0 0 0 0 3.8623 3.5118 0.1474 C 0 0 1 0 0 0 4.0235 3.6499 1.2163 H 0 0 0 0 0 0 2.5586 4.3250 -0.1629 C 0 0 1 0 0 0 2.3721 4.2827 -1.2386 H 0 0 0 0 0 0 1.3677 3.7124 0.5631 C 0 0 0 0 0 0 1.2588 2.2448 0.2369 C 0 0 0 0 0 0 2.3026 1.4962 -0.1341 C 0 0 0 0 0 0 3.7359 1.9695 -0.1751 C 0 0 2 0 0 0 4.0558 1.8150 -1.2078 H 0 0 0 0 0 0 5.5801 1.5909 1.5645 C 0 0 0 0 0 0 6.4905 0.5611 2.2646 C 0 0 0 0 0 0 7.6812 0.1192 1.3966 C 0 0 0 0 0 0 7.3088 -0.8240 0.2461 C 0 0 0 0 0 0 6.1915 -0.2962 -0.6671 C 0 0 0 0 0 0 4.8166 -0.2719 0.0294 C 0 0 0 0 0 0 -0.1472 1.6310 0.3187 C 0 0 0 0 0 0 -0.1645 0.5044 0.8477 O 0 0 0 0 0 0 2.0260 6.3048 -0.3692 H 0 0 0 0 0 0 2.3536 5.8620 1.1775 H 0 0 0 0 0 0 6.7269 5.6136 -2.1296 H 0 0 0 0 0 0 7.4213 6.3871 -0.7053 H 0 0 0 0 0 0 7.6837 4.6659 -0.9773 H 0 0 0 0 0 0 5.3706 3.5215 -1.3755 H 0 0 0 0 0 0 0.4488 4.2247 0.2675 H 0 0 0 0 0 0 1.4421 3.8085 1.6475 H 0 0 0 0 0 0 2.0919 0.4623 -0.3837 H 0 0 0 0 0 0 6.2066 2.2710 0.9877 H 0 0 0 0 0 0 5.1126 2.1839 2.3513 H 0 0 0 0 0 0 5.9316 -0.2942 2.6482 H 0 0 0 0 0 0 6.9103 1.0413 3.1509 H 0 0 0 0 0 0 8.4090 -0.3909 2.0311 H 0 0 0 0 0 0 8.2058 0.9925 1.0054 H 0 0 0 0 0 0 7.0278 -1.7996 0.6479 H 0 0 0 0 0 0 8.2023 -1.0088 -0.3536 H 0 0 0 0 0 0 6.1247 -0.9806 -1.5153 H 0 0 0 0 0 0 6.4519 0.6720 -1.0960 H 0 0 0 0 0 0 4.7497 -1.0867 0.7526 H 0 0 0 0 0 0 4.0514 -0.5143 -0.7094 H 0 0 0 0 0 0 4.4908 1.0184 0.7131 N 0 3 0 0 0 0 3.7775 0.7430 1.3808 H 0 0 0 0 0 0 -1.0505 2.3239 -0.1801 O 0 5 0 0 0 0 2.6350 5.7501 0.2150 N 0 3 0 0 0 0 3.6013 6.0702 0.1438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 46 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 22 46 1 0 0 0 23 46 1 0 0 0 43 44 1 0 0 0 46 47 1 0 0 0 M CHG 3 43 1 45 -1 46 1 M END > ZINC03591713 > 5_S_4_12_7_6 > 7_R_46_5_9_8 > 12_S_43_5_11_13 > -38.4154 > 0.00010699 > 1 > 5_S_4_12_7_6 > 7_R_46_5_9_8 > 12_S_43_5_11_13 > 5_S_4_12_7_6 > 7_R_46_5_9_8 > 12_S_43_5_11_13 > ZINC03591713-1075 $$$$ ZINC03591714 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.1415 4.8792 5.1621 C 0 0 0 0 0 0 2.4866 4.9561 3.6837 C 0 0 0 0 0 0 2.3338 5.9939 3.0486 O 0 0 0 0 0 0 3.0083 3.8698 3.1043 N 0 0 0 0 0 0 3.3102 3.7196 1.6715 C 0 0 1 0 0 0 2.4811 4.1539 1.1094 H 0 0 0 0 0 0 4.5930 4.5153 1.2489 C 0 0 1 0 0 0 5.4317 4.1601 1.8522 H 0 0 0 0 0 0 4.9164 4.2696 -0.2210 C 0 0 0 0 0 0 4.9904 2.7907 -0.5090 C 0 0 0 0 0 0 4.3481 1.8685 0.2153 C 0 0 0 0 0 0 3.3874 2.1878 1.3355 C 0 0 2 0 0 0 3.8083 1.6762 2.2032 H 0 0 0 0 0 0 1.5336 1.8829 -0.3506 C 0 0 0 0 0 0 0.0645 1.4479 -0.4882 C 0 0 0 0 0 0 -0.0978 -0.0403 -0.1477 C 0 0 0 0 0 0 0.4927 -0.3429 1.2371 C 0 0 0 0 0 0 1.9479 0.1491 1.3419 C 0 0 0 0 0 0 5.8571 2.3773 -1.7054 C 0 0 0 0 0 0 5.3066 1.5461 -2.4505 O 0 0 0 0 0 0 5.4039 6.3758 1.6028 H 0 0 0 0 0 0 4.0731 6.4033 0.6422 H 0 0 0 0 0 0 3.0307 4.6820 5.7618 H 0 0 0 0 0 0 1.7118 5.8230 5.5023 H 0 0 0 0 0 0 1.4096 4.0938 5.3522 H 0 0 0 0 0 0 3.2076 3.0923 3.7218 H 0 0 0 0 0 0 5.8703 4.7385 -0.4754 H 0 0 0 0 0 0 4.1702 4.6999 -0.8908 H 0 0 0 0 0 0 4.4827 0.8292 -0.0627 H 0 0 0 0 0 0 2.1313 1.3530 -1.0972 H 0 0 0 0 0 0 1.6187 2.9422 -0.5937 H 0 0 0 0 0 0 -0.2804 1.6288 -1.5084 H 0 0 0 0 0 0 -0.5746 2.0514 0.1584 H 0 0 0 0 0 0 -1.1512 -0.3246 -0.1819 H 0 0 0 0 0 0 0.4043 -0.6476 -0.9040 H 0 0 0 0 0 0 -0.1213 0.1224 2.0100 H 0 0 0 0 0 0 0.4498 -1.4176 1.4255 H 0 0 0 0 0 0 2.3160 -0.0500 2.3497 H 0 0 0 0 0 0 2.5816 -0.4224 0.6598 H 0 0 0 0 0 0 2.0418 1.6037 1.0293 N 0 3 0 0 0 0 1.3919 2.0506 1.6591 H 0 0 0 0 0 0 6.9719 2.9245 -1.7568 O 0 5 0 0 0 0 4.4896 5.9735 1.4545 N 0 3 0 0 0 0 3.8743 6.1637 2.2464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 43 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 21 43 1 0 0 0 22 43 1 0 0 0 40 41 1 0 0 0 43 44 1 0 0 0 M CHG 3 40 1 42 -1 43 1 M END > ZINC03591714 > 5_S_4_12_7_6 > 7_R_43_5_9_8 > 12_S_40_5_11_13 > -48.0251 > 9.35618e-05 > 1 > 5_S_4_12_7_6 > 7_R_43_5_9_8 > 12_S_40_5_11_13 > 5_S_4_12_7_6 > 7_R_43_5_9_8 > 12_S_40_5_11_13 > ZINC03591714-1076 $$$$ ZINC03591718 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.1867 -4.0784 2.3182 C 0 0 0 0 0 0 -1.4698 -3.7974 1.0076 C 0 0 0 0 0 0 -0.7894 -4.6565 0.4571 O 0 0 0 0 0 0 -1.6404 -2.5975 0.4424 N 0 0 0 0 0 0 -0.9610 -2.1213 -0.7751 C 0 0 1 0 0 0 0.0820 -2.4457 -0.7350 H 0 0 0 0 0 0 -1.5769 -2.7756 -2.0612 C 0 0 1 0 0 0 -2.6511 -2.5748 -2.0689 H 0 0 0 0 0 0 -0.9697 -2.1694 -3.3186 C 0 0 0 0 0 0 -1.1442 -0.6730 -3.2957 C 0 0 0 0 0 0 -1.1771 0.0380 -2.1634 C 0 0 0 0 0 0 -0.9685 -0.5482 -0.7835 C 0 0 2 0 0 0 -1.8257 -0.1963 -0.2068 H 0 0 0 0 0 0 0.3336 1.4610 0.0825 C 0 0 0 0 0 0 1.8407 1.3383 -0.1258 C 0 0 0 0 0 0 1.5072 0.0790 -0.9204 C 0 0 0 0 0 0 -1.3238 0.0103 -4.6572 C 0 0 0 0 0 0 -0.6370 1.0384 -4.7925 O 0 0 0 0 0 0 -2.1374 -4.6509 -2.6950 H 0 0 0 0 0 0 -0.5143 -4.4678 -2.5363 H 0 0 0 0 0 0 -3.2684 -4.0210 2.1925 H 0 0 0 0 0 0 -1.9451 -5.0802 2.6773 H 0 0 0 0 0 0 -1.8860 -3.3681 3.0888 H 0 0 0 0 0 0 -2.3119 -1.9872 0.8938 H 0 0 0 0 0 0 0.0956 -2.3836 -3.4168 H 0 0 0 0 0 0 -1.4535 -2.5850 -4.2062 H 0 0 0 0 0 0 -1.3392 1.1058 -2.2529 H 0 0 0 0 0 0 -0.1387 2.0756 -0.6864 H 0 0 0 0 0 0 0.0387 1.7782 1.0838 H 0 0 0 0 0 0 2.2906 2.1435 -0.7108 H 0 0 0 0 0 0 2.3983 1.1443 0.7935 H 0 0 0 0 0 0 2.1909 -0.7544 -0.7543 H 0 0 0 0 0 0 1.3851 0.2887 -1.9865 H 0 0 0 0 0 0 0.2625 0.0113 -0.1396 N 0 3 0 0 0 0 0.4472 -0.4491 0.7402 H 0 0 0 0 0 0 -2.1455 -0.5429 -5.4084 O 0 5 0 0 0 0 -1.4085 -4.2411 -2.1279 N 0 3 0 0 0 0 -1.4218 -4.6304 -1.1847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 37 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 17 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 34 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 16 34 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 37 1 0 0 0 20 37 1 0 0 0 34 35 1 0 0 0 37 38 1 0 0 0 M CHG 3 34 1 36 -1 37 1 M END > ZINC03591718 > 5_S_4_12_7_6 > 7_R_37_5_9_8 > 12_S_34_5_11_13 > -47.8564 > 6.97395e-05 > 1 > 5_S_4_12_7_6 > 7_R_37_5_9_8 > 12_S_34_5_11_13 > 5_S_4_12_7_6 > 7_R_37_5_9_8 > 12_S_34_5_11_13 > ZINC03591718-1077 $$$$ ZINC03593230 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 9.1408 6.5030 2.0590 C 0 0 0 0 0 0 8.4930 5.9510 0.8720 N 0 0 0 0 0 0 9.3496 5.8821 -0.3091 C 0 0 0 0 0 0 7.2047 5.5155 0.8707 C 0 0 0 0 0 0 6.5068 5.3006 2.0832 C 0 0 0 0 0 0 5.1718 4.8500 2.0813 C 0 0 0 0 0 0 4.4965 4.6048 0.8687 C 0 0 0 0 0 0 5.1876 4.8129 -0.3440 C 0 0 0 0 0 0 6.5228 5.2619 -0.3433 C 0 0 0 0 0 0 3.0924 4.1404 0.8875 C 0 0 0 0 0 0 2.3857 3.9346 -0.1519 N 0 0 0 0 0 0 1.0012 3.4702 0.0170 C 0 0 1 0 0 0 0.4473 4.1739 0.6426 H 0 0 0 0 0 0 0.2702 3.3734 -1.3503 C 0 0 0 0 0 0 -0.1428 4.7233 -1.9341 C 0 0 0 0 0 0 -1.2230 4.8938 -2.4915 O 0 0 0 0 0 0 0.7472 5.7013 -1.8506 N 0 0 0 0 0 0 0.9321 2.1134 0.7525 C 0 0 0 0 0 0 1.0826 1.0722 0.0785 O 0 0 0 0 0 0 9.4116 5.7041 2.7505 H 0 0 0 0 0 0 10.0469 7.0569 1.8113 H 0 0 0 0 0 0 8.4748 7.1953 2.5760 H 0 0 0 0 0 0 9.0882 6.6708 -1.0156 H 0 0 0 0 0 0 10.4053 5.9899 -0.0579 H 0 0 0 0 0 0 9.2379 4.9197 -0.8108 H 0 0 0 0 0 0 6.9837 5.4632 3.0368 H 0 0 0 0 0 0 4.6644 4.6857 3.0212 H 0 0 0 0 0 0 4.6901 4.6199 -1.2839 H 0 0 0 0 0 0 7.0050 5.4116 -1.2963 H 0 0 0 0 0 0 2.6665 3.9831 1.8833 H 0 0 0 0 0 0 0.8869 2.8355 -2.0706 H 0 0 0 0 0 0 -0.6370 2.7773 -1.2351 H 0 0 0 0 0 0 1.5957 5.4588 -1.3471 H 0 0 0 0 0 0 0.5439 6.6146 -2.2108 H 0 0 0 0 0 0 0.8012 2.1667 1.9950 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03593230 > 12_S_11_18_14_13 > -33.9079 > 0.00010452 > 1 > 12_S_11_18_14_13 > 12_S_11_18_14_13 > ZINC03593230-1078 $$$$ ZINC03597362 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -6.8179 2.2920 3.4383 C 0 0 0 0 0 0 -5.5597 2.0481 2.6206 C 0 0 0 0 0 0 -4.9226 1.0023 2.7463 O 0 0 0 0 0 0 -5.1891 3.0111 1.7714 N 0 0 0 0 0 0 -3.9471 3.1063 0.9909 C 0 0 1 0 0 0 -3.1241 3.1896 1.7039 H 0 0 0 0 0 0 -3.7217 1.8723 0.0746 C 0 0 1 0 0 0 -4.6660 1.5569 -0.3723 H 0 0 0 0 0 0 -2.7694 2.1740 -1.0477 C 0 0 0 0 0 0 -2.2140 3.3805 -1.2373 C 0 0 0 0 0 0 -2.6030 4.4623 -0.4827 O 0 0 0 0 0 0 -3.8923 4.3918 0.1197 C 0 0 2 0 0 0 -4.6439 4.3372 -0.6705 H 0 0 0 0 0 0 -4.1323 5.7192 0.8618 C 0 0 0 0 0 0 -5.0446 5.8208 1.6849 O 0 0 0 0 0 0 -3.3158 6.7292 0.5398 N 0 0 0 0 0 0 -3.3513 8.0771 1.0888 C 0 0 0 0 0 0 -4.3603 8.9488 0.3145 C 0 0 0 0 0 0 -4.3570 10.3997 0.8226 C 0 0 0 0 0 0 -2.9468 11.0082 0.7657 C 0 0 0 0 0 0 -1.9398 10.1444 1.5415 C 0 0 0 0 0 0 -1.9410 8.6940 1.0319 C 0 0 0 0 0 0 -1.1711 3.6242 -2.3602 C 0 0 0 0 0 0 -0.6698 2.5862 -2.8415 O 0 0 0 0 0 0 -3.1037 -0.0751 0.2673 H 0 0 0 0 0 0 -2.2064 1.0209 1.1229 H 0 0 0 0 0 0 -7.6905 2.3632 2.7887 H 0 0 0 0 0 0 -6.9830 1.4758 4.1424 H 0 0 0 0 0 0 -6.7318 3.2181 4.0079 H 0 0 0 0 0 0 -5.7273 3.8748 1.7986 H 0 0 0 0 0 0 -2.4790 1.3646 -1.7067 H 0 0 0 0 0 0 -2.6120 6.5108 -0.1606 H 0 0 0 0 0 0 -3.6608 8.0254 2.1351 H 0 0 0 0 0 0 -4.1188 8.9383 -0.7497 H 0 0 0 0 0 0 -5.3643 8.5322 0.4070 H 0 0 0 0 0 0 -4.7273 10.4276 1.8483 H 0 0 0 0 0 0 -5.0462 11.0019 0.2296 H 0 0 0 0 0 0 -2.9603 12.0207 1.1711 H 0 0 0 0 0 0 -2.6279 11.0977 -0.2741 H 0 0 0 0 0 0 -2.1856 10.1592 2.6041 H 0 0 0 0 0 0 -0.9389 10.5682 1.4504 H 0 0 0 0 0 0 -1.2456 8.0972 1.6238 H 0 0 0 0 0 0 -1.5669 8.6737 0.0065 H 0 0 0 0 0 0 -0.9642 4.8186 -2.6478 O 0 5 0 0 0 0 -3.1354 0.7589 0.8302 N 0 3 0 0 0 0 -3.7342 0.6245 1.6506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 45 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 25 45 1 0 0 0 26 45 1 0 0 0 45 46 1 0 0 0 M CHG 2 44 -1 45 1 M END > ZINC03597362 > 5_S_4_12_7_6 > 7_R_45_5_9_8 > 12_S_11_14_5_13 > -93.5601 > 5.91052e-05 > 1 > 5_S_4_12_7_6 > 7_R_45_5_9_8 > 12_S_11_14_5_13 > 5_S_4_12_7_6 > 7_R_45_5_9_8 > 12_S_11_14_5_13 > ZINC03597362-1079 $$$$ ZINC03597365 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.0391 5.6672 1.8932 C 0 0 0 0 0 0 -0.4231 6.1447 1.8118 C 0 0 1 0 0 0 -0.7923 6.3213 2.8222 H 0 0 0 0 0 0 -0.5548 7.4550 1.0355 C 0 0 0 0 0 0 -0.7085 7.0178 -0.4133 C 0 0 0 0 0 0 -1.3855 5.6407 -0.3393 C 0 0 2 0 0 0 -2.4496 5.7627 -0.5528 H 0 0 0 0 0 0 -1.2526 5.1931 1.0574 N 0 0 0 0 0 0 -1.9528 4.1511 1.5733 C 0 0 0 0 0 0 -2.6759 3.4405 0.8685 O 0 0 0 0 0 0 -1.8130 3.8034 3.0733 C 0 0 2 0 0 0 -0.7483 3.7228 3.2959 H 0 0 0 0 0 0 -2.5342 2.5055 3.5427 C 0 0 2 0 0 0 -3.5979 2.6745 3.3594 H 0 0 0 0 0 0 -2.2969 2.3022 5.0660 C 0 0 1 0 0 0 -1.3950 1.7105 5.2313 H 0 0 0 0 0 0 -2.1126 3.6022 5.7926 C 0 0 0 0 0 0 -2.2155 4.7944 5.1894 C 0 0 0 0 0 0 -2.3728 4.8740 3.8255 O 0 0 0 0 0 0 -2.0304 6.1093 5.9884 C 0 0 0 0 0 0 -2.3245 6.0221 7.1993 O 0 0 0 0 0 0 -3.2562 1.4202 6.6507 H 0 0 0 0 0 0 -4.2469 2.2504 5.6176 H 0 0 0 0 0 0 -2.1461 1.3191 2.7634 N 0 0 0 0 0 0 -2.6149 0.0745 2.9015 C 0 0 0 0 0 0 -3.3395 -0.2545 3.8410 O 0 0 0 0 0 0 -2.2140 -0.9386 1.8412 C 0 0 0 0 0 0 -0.7704 4.6508 -1.3477 C 0 0 0 0 0 0 1.6513 6.4034 2.4155 H 0 0 0 0 0 0 1.1305 4.7305 2.4406 H 0 0 0 0 0 0 1.4728 5.5200 0.9040 H 0 0 0 0 0 0 0.2822 8.1367 1.1919 H 0 0 0 0 0 0 -1.4590 7.9738 1.3597 H 0 0 0 0 0 0 -1.2820 7.7346 -1.0021 H 0 0 0 0 0 0 0.2796 6.9391 -0.8688 H 0 0 0 0 0 0 -1.9176 3.5779 6.8581 H 0 0 0 0 0 0 -1.6364 1.5123 1.9100 H 0 0 0 0 0 0 -2.6790 -1.9050 2.0391 H 0 0 0 0 0 0 -2.5342 -0.6059 0.8533 H 0 0 0 0 0 0 -1.1328 -1.0778 1.8297 H 0 0 0 0 0 0 0.2810 4.4610 -1.1302 H 0 0 0 0 0 0 -1.2904 3.6930 -1.3423 H 0 0 0 0 0 0 -0.8337 5.0440 -2.3626 H 0 0 0 0 0 0 -1.5284 7.0565 5.3542 O 0 5 0 0 0 0 -3.4485 1.6373 5.6868 N 0 3 0 0 0 0 -3.6097 0.7856 5.1426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 28 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 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 45 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 22 45 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 45 46 1 0 0 0 M CHG 2 44 -1 45 1 M END > ZINC03597365 > 2_S_8_4_1_3 > 6_R_8_5_28_7 > 11_S_19_9_13_12 > 13_S_24_11_15_14 > 15_R_45_13_17_16 > -60.8464 > 9.15016e-05 > 1 > 2_S_8_4_1_3 > 6_R_8_5_28_7 > 11_S_19_9_13_12 > 13_S_24_11_15_14 > 15_R_45_13_17_16 > 2_S_8_4_1_3 > 6_R_8_5_28_7 > 11_S_19_9_13_12 > 13_S_24_11_15_14 > 15_R_45_13_17_16 > ZINC03597365-1080 $$$$ ZINC03597548 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -2.0054 5.4501 2.5865 C 0 0 0 0 0 0 -1.6613 3.9567 2.6148 C 0 0 0 0 0 0 -0.9350 3.4987 1.3419 C 0 0 0 0 0 0 -0.5885 1.9994 1.3720 C 0 0 0 0 0 0 0.0560 1.4709 0.0694 C 0 0 1 0 0 0 -0.5309 1.8390 -0.7740 H 0 0 0 0 0 0 1.4374 2.0680 -0.1551 C 0 0 0 0 0 0 2.5275 1.3690 -0.5134 C 0 0 0 0 0 0 2.4951 -0.1229 -0.7283 C 0 0 0 0 0 0 1.0866 -0.6356 -1.0061 C 0 0 2 0 0 0 0.7818 -0.3074 -2.0017 H 0 0 0 0 0 0 0.0572 -0.0836 0.0235 C 0 0 2 0 0 0 0.3429 -0.4474 1.0132 H 0 0 0 0 0 0 -1.3269 -0.5039 -0.2392 N 0 0 0 0 0 0 -1.8690 -1.7232 -0.1582 C 0 0 0 0 0 0 -1.1868 -2.7362 -0.0236 O 0 0 0 0 0 0 -3.3816 -1.8197 -0.2792 C 0 0 0 0 0 0 1.5219 -2.4391 -1.8821 H 0 0 0 0 0 0 1.7540 -2.3865 -0.2458 H 0 0 0 0 0 0 3.9180 2.0229 -0.7434 C 0 0 0 0 0 0 3.9009 3.2086 -1.1254 O 0 0 0 0 0 0 -1.1058 6.0601 2.4948 H 0 0 0 0 0 0 -2.6592 5.6912 1.7479 H 0 0 0 0 0 0 -2.5155 5.7503 3.5023 H 0 0 0 0 0 0 -2.5776 3.3803 2.7477 H 0 0 0 0 0 0 -1.0375 3.7506 3.4859 H 0 0 0 0 0 0 -0.0267 4.0909 1.2237 H 0 0 0 0 0 0 -1.5568 3.7153 0.4724 H 0 0 0 0 0 0 -1.5050 1.4475 1.5808 H 0 0 0 0 0 0 0.0777 1.7980 2.2128 H 0 0 0 0 0 0 1.5475 3.1390 -0.0440 H 0 0 0 0 0 0 2.9287 -0.5747 0.1656 H 0 0 0 0 0 0 3.1570 -0.3730 -1.5608 H 0 0 0 0 0 0 -1.9760 0.2605 -0.3708 H 0 0 0 0 0 0 -3.7165 -1.4530 -1.2497 H 0 0 0 0 0 0 -3.7085 -2.8553 -0.1765 H 0 0 0 0 0 0 -3.8673 -1.2348 0.5024 H 0 0 0 0 0 0 1.1586 -2.1004 -1.0067 N 0 3 0 0 0 0 0.2201 -2.4626 -0.8176 H 0 0 0 0 0 0 4.8909 1.2624 -0.5583 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 38 39 1 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC03597548 > 5_S_12_7_4_6 > 10_R_38_12_9_11 > 12_R_14_10_5_13 > -91.0216 > 5.32604e-05 > 1 > 5_S_12_7_4_6 > 10_R_38_12_9_11 > 12_R_14_10_5_13 > 5_S_12_7_4_6 > 10_R_38_12_9_11 > 12_R_14_10_5_13 > ZINC03597548-1081 $$$$ ZINC03597550 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 2.0924 -2.2878 -3.0203 C 0 0 0 0 0 0 1.2391 -1.9924 -1.7813 C 0 0 0 0 0 0 0.8895 -0.5057 -1.6481 C 0 0 0 0 0 0 -0.1164 -0.2025 -0.1667 S 0 0 0 0 0 0 -0.0872 1.6137 -0.0541 C 0 0 1 0 0 0 0.9607 1.9183 -0.0406 H 0 0 0 0 0 0 -0.6703 2.2935 -1.2770 C 0 0 0 0 0 0 -1.5166 3.3354 -1.2358 C 0 0 0 0 0 0 -1.9913 3.9448 0.0612 C 0 0 0 0 0 0 -1.0980 3.5832 1.2462 C 0 0 2 0 0 0 -0.1591 4.1341 1.1644 H 0 0 0 0 0 0 -0.7672 2.0608 1.2675 C 0 0 2 0 0 0 -1.7081 1.5137 1.3601 H 0 0 0 0 0 0 0.1184 1.6128 2.3534 N 0 0 0 0 0 0 -0.0056 1.7055 3.6810 C 0 0 0 0 0 0 -0.8709 2.3898 4.2218 O 0 0 0 0 0 0 0.9994 0.9330 4.5207 C 0 0 0 0 0 0 -1.7242 5.0401 2.5500 H 0 0 0 0 0 0 -2.7617 3.7623 2.3900 H 0 0 0 0 0 0 -2.0713 4.0181 -2.5133 C 0 0 0 0 0 0 -1.3522 3.9268 -3.5266 O 0 0 0 0 0 0 3.0381 -1.7460 -2.9889 H 0 0 0 0 0 0 2.3209 -3.3515 -3.0910 H 0 0 0 0 0 0 1.5720 -2.0000 -3.9347 H 0 0 0 0 0 0 1.7700 -2.3258 -0.8890 H 0 0 0 0 0 0 0.3199 -2.5780 -1.8298 H 0 0 0 0 0 0 0.3414 -0.1742 -2.5309 H 0 0 0 0 0 0 1.8012 0.0900 -1.5910 H 0 0 0 0 0 0 -0.3626 1.9363 -2.2502 H 0 0 0 0 0 0 -2.0380 5.0299 -0.0572 H 0 0 0 0 0 0 -3.0177 3.6012 0.2034 H 0 0 0 0 0 0 0.8461 0.9867 2.0311 H 0 0 0 0 0 0 2.0132 1.2868 4.3326 H 0 0 0 0 0 0 0.7878 1.0580 5.5833 H 0 0 0 0 0 0 0.9526 -0.1321 4.2911 H 0 0 0 0 0 0 -1.7953 4.0407 2.4529 N 0 3 0 0 0 0 -1.3826 3.5548 3.2565 H 0 0 0 0 0 0 -3.1551 4.6178 -2.3584 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 36 37 1 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03597550 > 5_S_4_12_7_6 > 10_R_36_12_9_11 > 12_S_14_5_10_13 > -104.761 > 0.000102346 > 1 > 5_S_4_12_7_6 > 10_R_36_12_9_11 > 12_S_14_5_10_13 > 5_S_4_12_7_6 > 10_R_36_12_9_11 > 12_S_14_5_10_13 > ZINC03597550-1082 $$$$ ZINC03597553 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 6.3022 -1.3592 3.5166 C 0 0 0 0 0 0 5.0893 -0.4873 3.1683 C 0 0 0 0 0 0 4.7406 0.6723 4.5332 S 0 0 0 0 0 0 5.8813 1.5717 4.7078 O 0 0 0 0 0 0 4.1964 -0.0714 5.6786 O 0 0 0 0 0 0 3.4505 1.6230 3.9591 N 0 0 2 0 0 0 2.0943 1.0771 3.9047 C 0 0 1 0 0 0 2.1425 -0.0130 3.8561 H 0 0 0 0 0 0 1.3404 1.5357 5.1668 C 0 0 1 0 0 0 1.5469 2.5909 5.3583 H 0 0 0 0 0 0 -0.1528 1.4014 4.9729 C 0 0 0 0 0 0 -0.7273 1.1215 3.7848 C 0 0 0 0 0 0 0.0353 1.0225 2.6416 O 0 0 0 0 0 0 1.3557 1.5615 2.6350 C 0 0 2 0 0 0 1.2462 2.6479 2.6602 H 0 0 0 0 0 0 2.0747 1.1578 1.3106 C 0 0 1 0 0 0 2.4309 0.1293 1.3899 H 0 0 0 0 0 0 1.2163 1.2778 0.0218 C 0 0 1 0 0 0 0.6914 2.2346 -0.0059 H 0 0 0 0 0 0 1.9920 1.0708 -1.2962 C 0 0 0 0 0 0 1.0495 0.9732 -2.3554 O 0 0 0 0 0 0 0.2680 0.2423 -0.0284 O 0 0 0 0 0 0 3.2040 2.0119 1.1791 O 0 0 0 0 0 0 -2.1655 0.9129 3.6463 C 0 0 0 0 0 0 -2.6749 0.6136 2.4378 C 0 0 0 0 0 0 -3.1050 1.0270 4.8358 C 0 0 0 0 0 0 1.5395 1.2222 7.2051 H 0 0 0 0 0 0 1.3570 -0.1697 6.3246 H 0 0 0 0 0 0 6.5384 -2.0525 2.7090 H 0 0 0 0 0 0 7.1861 -0.7450 3.6965 H 0 0 0 0 0 0 6.1208 -1.9446 4.4189 H 0 0 0 0 0 0 4.2155 -1.1064 2.9796 H 0 0 0 0 0 0 5.3002 0.0991 2.2728 H 0 0 0 0 0 0 3.7171 2.0637 3.0673 H 0 0 0 0 0 0 -0.7681 1.5149 5.8543 H 0 0 0 0 0 0 2.6749 1.9004 -1.4862 H 0 0 0 0 0 0 2.5925 0.1597 -1.2585 H 0 0 0 0 0 0 1.5121 0.8720 -3.1776 H 0 0 0 0 0 0 0.0406 0.2050 -0.9576 H 0 0 0 0 0 0 2.9253 2.8230 0.7699 H 0 0 0 0 0 0 -2.0515 0.5186 1.5585 H 0 0 0 0 0 0 -3.7340 0.4538 2.2955 H 0 0 0 0 0 0 -3.0532 2.0242 5.2737 H 0 0 0 0 0 0 -4.1423 0.8536 4.5451 H 0 0 0 0 0 0 -2.8535 0.2913 5.5998 H 0 0 0 0 0 0 1.7656 0.7521 6.3423 N 0 3 0 0 0 0 2.7796 0.6261 6.2843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 46 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 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 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03597553 > 7_S_6_14_9_8 > 9_R_46_7_11_10 > 14_S_13_16_7_15 > 16_S_23_18_14_17 > 18_R_22_16_20_19 > -70.3884 > 7.45257e-05 > 1 > 6_S_3_7_34 > 7_S_6_14_9_8 > 9_R_46_7_11_10 > 14_S_13_16_7_15 > 16_S_23_18_14_17 > 18_R_22_16_20_19 > 6_S_3_7_34 > 7_S_6_14_9_8 > 9_R_46_7_11_10 > 14_S_13_16_7_15 > 16_S_23_18_14_17 > 18_R_22_16_20_19 > ZINC03597553-1083 $$$$ ZINC03597555 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 0.1119 1.2992 -0.0420 C 0 0 0 0 0 0 -0.7152 1.7216 1.1613 C 0 0 0 0 0 0 -0.0911 1.9822 2.3242 C 0 0 0 0 0 0 -2.1671 1.8521 1.0837 C 0 0 0 0 0 0 -2.8538 1.5819 -0.0457 C 0 0 0 0 0 0 -4.3626 1.6214 -0.1346 C 0 0 2 0 0 0 -4.6270 2.4860 -0.7471 H 0 0 0 0 0 0 -4.9844 1.7652 1.2670 C 0 0 1 0 0 0 -4.9829 0.8079 1.7929 H 0 0 0 0 0 0 -4.1579 2.7585 2.1166 C 0 0 2 0 0 0 -4.0933 3.7212 1.6047 H 0 0 0 0 0 0 -2.8225 2.2692 2.2215 O 0 0 0 0 0 0 -4.7447 2.9859 3.5439 C 0 0 1 0 0 0 -5.0840 2.0331 3.9535 H 0 0 0 0 0 0 -3.7759 3.6383 4.5674 C 0 0 1 0 0 0 -3.2691 4.4989 4.1266 H 0 0 0 0 0 0 -4.4250 4.0460 5.9069 C 0 0 0 0 0 0 -3.3887 4.3983 6.8134 O 0 0 0 0 0 0 -2.8076 2.7073 4.9798 O 0 0 0 0 0 0 -5.8760 3.8336 3.3909 O 0 0 0 0 0 0 -6.3619 2.2330 1.1118 N 0 0 1 0 0 0 -7.6609 1.1313 1.1367 S 0 0 0 0 0 0 -8.8467 1.8789 0.7191 O 0 0 0 0 0 0 -7.1942 -0.0321 0.3691 O 0 0 0 0 0 0 -7.8227 0.6771 2.8881 C 0 0 0 0 0 0 -4.7235 0.4448 -1.8010 H 0 0 0 0 0 0 -4.4141 -0.4191 -0.4213 H 0 0 0 0 0 0 -0.1751 0.3029 -0.3786 H 0 0 0 0 0 0 1.1768 1.2695 0.1942 H 0 0 0 0 0 0 -0.0183 2.0022 -0.8653 H 0 0 0 0 0 0 0.9819 1.8984 2.4200 H 0 0 0 0 0 0 -0.6314 2.2845 3.2115 H 0 0 0 0 0 0 -2.3228 1.2937 -0.9420 H 0 0 0 0 0 0 -5.1026 4.8911 5.7752 H 0 0 0 0 0 0 -5.0101 3.2242 6.3248 H 0 0 0 0 0 0 -3.7732 4.6788 7.6343 H 0 0 0 0 0 0 -2.4966 3.0746 5.8074 H 0 0 0 0 0 0 -5.5791 4.7358 3.3687 H 0 0 0 0 0 0 -6.5669 3.0307 1.7303 H 0 0 0 0 0 0 -8.0167 1.5718 3.4799 H 0 0 0 0 0 0 -8.6809 0.0111 2.9857 H 0 0 0 0 0 0 -6.9342 0.1649 3.2476 H 0 0 0 0 0 0 -4.8572 0.4026 -0.8026 N 0 3 0 0 0 0 -5.8572 0.3195 -0.6009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03597555 > 6_R_43_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > -77.3326 > 9.60464e-05 > 1 > 6_R_43_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 21_S_22_8_39 > 6_R_43_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 21_S_22_8_39 > ZINC03597555-1084 $$$$ ZINC03597556 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.4591 -2.1723 0.1973 C 0 0 0 0 0 0 -1.2746 -0.6635 0.2075 C 0 0 0 0 0 0 -2.3512 0.1250 0.3767 C 0 0 0 0 0 0 0.0406 -0.0526 0.0394 C 0 0 0 0 0 0 1.1540 -0.7887 -0.1548 C 0 0 0 0 0 0 2.5088 -0.1609 -0.3733 C 0 0 2 0 0 0 2.9703 -0.1565 0.6159 H 0 0 0 0 0 0 2.3227 1.2905 -0.8892 C 0 0 1 0 0 0 1.7726 1.2474 -1.8314 H 0 0 0 0 0 0 1.3783 1.9874 0.1327 C 0 0 2 0 0 0 1.7674 1.8418 1.1427 H 0 0 0 0 0 0 0.1086 1.3250 0.0976 O 0 0 0 0 0 0 1.1509 3.5155 -0.0698 C 0 0 1 0 0 0 1.0560 3.7369 -1.1330 H 0 0 0 0 0 0 -0.0927 4.1093 0.6492 C 0 0 1 0 0 0 -0.1491 3.7548 1.6800 H 0 0 0 0 0 0 -0.1749 5.6503 0.6250 C 0 0 0 0 0 0 -1.4613 6.0405 1.0898 O 0 0 0 0 0 0 -1.2755 3.7445 -0.0179 O 0 0 0 0 0 0 2.2975 4.1676 0.4527 O 0 0 0 0 0 0 3.5767 2.0143 -1.2105 N 0 0 0 0 0 0 3.6200 2.9833 -2.3071 C 0 0 0 0 0 0 5.1052 3.3125 -2.5122 C 0 0 0 0 0 0 5.8034 2.8211 -1.2443 C 0 0 0 0 0 0 4.7905 1.8567 -0.6630 C 0 0 0 0 0 0 5.0950 0.9593 0.1191 O 0 0 0 0 0 0 3.4201 -1.9274 -0.8972 H 0 0 0 0 0 0 3.0246 -0.9821 -2.2000 H 0 0 0 0 0 0 -0.8814 -2.6364 0.9971 H 0 0 0 0 0 0 -2.5038 -2.4490 0.3481 H 0 0 0 0 0 0 -1.1448 -2.5936 -0.7577 H 0 0 0 0 0 0 -3.3406 -0.2893 0.5059 H 0 0 0 0 0 0 -2.2756 1.2042 0.3897 H 0 0 0 0 0 0 1.0957 -1.8676 -0.1584 H 0 0 0 0 0 0 0.5960 6.0944 1.2568 H 0 0 0 0 0 0 -0.0223 6.0326 -0.3863 H 0 0 0 0 0 0 -1.5111 6.9876 1.1034 H 0 0 0 0 0 0 -1.8946 4.4149 0.2708 H 0 0 0 0 0 0 2.2682 4.1258 1.3989 H 0 0 0 0 0 0 3.1685 2.5948 -3.2211 H 0 0 0 0 0 0 3.0889 3.8955 -2.0384 H 0 0 0 0 0 0 5.4966 2.7850 -3.3835 H 0 0 0 0 0 0 5.2651 4.3791 -2.6789 H 0 0 0 0 0 0 6.7596 2.3389 -1.4500 H 0 0 0 0 0 0 5.9660 3.6353 -0.5367 H 0 0 0 0 0 0 3.3657 -0.9834 -1.2503 N 0 3 0 0 0 0 4.2958 -0.5802 -1.2076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 46 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 27 46 1 0 0 0 28 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03597556 > 6_R_46_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 23.8964 > 9.77954e-05 > 1 > 6_R_46_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 6_R_46_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > ZINC03597556-1085 $$$$ ZINC03597558 3D Structure written by MMmdl. 46 46 0 0 1 0 999 V2000 -0.1374 1.0719 -0.1999 C 0 0 0 0 0 0 -0.7845 1.2306 1.1665 C 0 0 0 0 0 0 -2.1051 1.0063 1.2909 C 0 0 0 0 0 0 -0.0066 1.6178 2.3404 C 0 0 0 0 0 0 1.3159 1.8778 2.2694 C 0 0 0 0 0 0 2.1527 2.3865 3.4251 C 0 0 2 0 0 0 2.9179 1.6359 3.6309 H 0 0 0 0 0 0 1.2971 2.6181 4.6902 C 0 0 1 0 0 0 0.8488 3.6049 4.5768 H 0 0 0 0 0 0 0.0837 1.6495 4.7439 C 0 0 2 0 0 0 0.4522 0.6251 4.8086 H 0 0 0 0 0 0 -0.6788 1.7139 3.5374 O 0 0 0 0 0 0 -0.9173 1.8913 5.9065 C 0 0 1 0 0 0 -0.3899 1.9290 6.8584 H 0 0 0 0 0 0 -1.8007 3.1592 5.7914 C 0 0 1 0 0 0 -2.3086 3.1975 4.8260 H 0 0 0 0 0 0 -2.8439 3.2996 6.9172 C 0 0 0 0 0 0 -3.3533 4.6289 6.8947 O 0 0 0 0 0 0 -1.0251 4.3248 5.9382 O 0 0 0 0 0 0 -1.7306 0.7388 5.9557 O 0 0 0 0 0 0 2.1338 2.6352 5.9204 N 0 0 0 0 0 0 2.3494 1.3820 6.6613 C 0 0 0 0 0 0 2.7921 3.7615 6.2805 C 0 0 0 0 0 0 2.9750 4.6748 5.4725 O 0 0 0 0 0 0 3.3379 3.9029 7.6994 C 0 0 0 0 0 0 3.5787 3.4944 2.3823 H 0 0 0 0 0 0 2.1252 4.2629 2.5870 H 0 0 0 0 0 0 0.6419 0.3097 -0.1713 H 0 0 0 0 0 0 0.3007 2.0131 -0.5326 H 0 0 0 0 0 0 -0.8628 0.7655 -0.9552 H 0 0 0 0 0 0 -2.7078 0.7168 0.4416 H 0 0 0 0 0 0 -2.6207 1.1043 2.2349 H 0 0 0 0 0 0 1.8317 1.7632 1.3264 H 0 0 0 0 0 0 -3.6538 2.5800 6.7840 H 0 0 0 0 0 0 -2.3962 3.1018 7.8931 H 0 0 0 0 0 0 -4.0645 4.6934 7.5199 H 0 0 0 0 0 0 -1.6781 4.9486 6.2653 H 0 0 0 0 0 0 -2.1023 0.6054 5.0937 H 0 0 0 0 0 0 3.3708 1.3031 7.0379 H 0 0 0 0 0 0 1.6829 1.3138 7.5219 H 0 0 0 0 0 0 2.2048 0.4949 6.0470 H 0 0 0 0 0 0 4.2758 3.3596 7.8133 H 0 0 0 0 0 0 3.5295 4.9523 7.9258 H 0 0 0 0 0 0 2.6227 3.5339 8.4352 H 0 0 0 0 0 0 2.8053 3.6482 3.0106 N 0 3 0 0 0 0 3.1309 4.1244 3.8570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 45 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03597558 > 6_R_45_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 2.28424 > 5.78043e-05 > 1 > 6_R_45_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 6_R_45_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > ZINC03597558-1086 $$$$ ZINC03597559 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.6141 1.3191 -4.9390 C 0 0 0 0 0 0 2.2129 1.2125 -3.5460 C 0 0 0 0 0 0 3.5473 1.1040 -3.4143 C 0 0 0 0 0 0 1.3755 1.2269 -2.3505 C 0 0 0 0 0 0 0.0302 1.3024 -2.4133 C 0 0 0 0 0 0 -0.8738 1.2184 -1.2017 C 0 0 2 0 0 0 -1.3387 2.1981 -1.0770 H 0 0 0 0 0 0 -0.0681 0.8600 0.0725 C 0 0 1 0 0 0 0.1335 -0.2135 0.0924 H 0 0 0 0 0 0 1.3060 1.5729 0.0316 C 0 0 2 0 0 0 1.1528 2.6488 -0.0807 H 0 0 0 0 0 0 2.0147 1.1615 -1.1336 O 0 0 0 0 0 0 2.1703 1.3342 1.3086 C 0 0 1 0 0 0 2.0185 0.3140 1.6662 H 0 0 0 0 0 0 3.6964 1.5669 1.1407 C 0 0 1 0 0 0 3.8903 2.5154 0.6363 H 0 0 0 0 0 0 4.5061 1.4975 2.4523 C 0 0 0 0 0 0 5.8887 1.4929 2.1222 O 0 0 0 0 0 0 4.2696 0.5301 0.3845 O 0 0 0 0 0 0 1.6857 2.2355 2.2966 O 0 0 0 0 0 0 -0.7722 1.1995 1.3131 N 0 0 0 0 0 0 -1.9551 0.7582 1.7508 C 0 0 0 0 0 0 -2.6901 0.0785 1.0332 O 0 0 0 0 0 0 -2.3014 1.1618 3.1435 C 0 0 0 0 0 0 -3.1134 0.1850 3.9689 C 0 0 0 0 0 0 -3.7590 1.4436 3.4456 C 0 0 0 0 0 0 -2.5910 0.5353 -2.1511 H 0 0 0 0 0 0 -1.5352 -0.6690 -1.7118 H 0 0 0 0 0 0 1.0552 2.2489 -5.0484 H 0 0 0 0 0 0 2.3872 1.3122 -5.7090 H 0 0 0 0 0 0 0.9477 0.4799 -5.1387 H 0 0 0 0 0 0 4.2004 1.0918 -4.2750 H 0 0 0 0 0 0 4.0243 1.0225 -2.4465 H 0 0 0 0 0 0 -0.4569 1.3918 -3.3741 H 0 0 0 0 0 0 4.2836 2.3484 3.0980 H 0 0 0 0 0 0 4.2632 0.5933 3.0142 H 0 0 0 0 0 0 6.3994 1.4648 2.9212 H 0 0 0 0 0 0 5.1946 0.5762 0.6255 H 0 0 0 0 0 0 2.0972 3.0804 2.1622 H 0 0 0 0 0 0 -0.2041 1.7146 1.9862 H 0 0 0 0 0 0 -1.5648 1.7584 3.6804 H 0 0 0 0 0 0 -3.4148 -0.7572 3.5133 H 0 0 0 0 0 0 -2.8901 0.1289 5.0326 H 0 0 0 0 0 0 -3.9745 2.2396 4.1559 H 0 0 0 0 0 0 -4.4896 1.3315 2.6460 H 0 0 0 0 0 0 -1.9323 0.2221 -1.4558 N 0 3 0 0 0 0 -2.4217 0.0975 -0.5597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 46 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03597559 > 6_R_46_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > -12.1524 > 0.000114766 > 1 > 6_R_46_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 6_R_46_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > ZINC03597559-1087 $$$$ ZINC03597562 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -1.3110 -0.7118 0.2568 C 0 0 0 0 0 0 0.0520 -0.0451 0.1664 C 0 0 0 0 0 0 0.1267 1.2976 0.1997 C 0 0 0 0 0 0 1.2791 -0.8265 0.0463 C 0 0 0 0 0 0 1.2723 -2.1735 -0.0232 C 0 0 0 0 0 0 2.5139 -3.0098 -0.2489 C 0 0 2 0 0 0 2.6946 -3.5722 0.6690 H 0 0 0 0 0 0 3.7416 -2.1160 -0.5605 C 0 0 1 0 0 0 3.7110 -1.7991 -1.6056 H 0 0 0 0 0 0 3.6743 -0.8286 0.2981 C 0 0 2 0 0 0 3.6118 -1.0999 1.3545 H 0 0 0 0 0 0 2.4662 -0.1320 0.0070 O 0 0 0 0 0 0 4.9033 0.1137 0.1080 C 0 0 1 0 0 0 5.2217 0.0914 -0.9360 H 0 0 0 0 0 0 4.6840 1.5959 0.5163 C 0 0 1 0 0 0 4.2131 1.6612 1.4990 H 0 0 0 0 0 0 5.9576 2.4666 0.4885 C 0 0 0 0 0 0 5.5717 3.8250 0.6509 O 0 0 0 0 0 0 3.8618 2.2454 -0.4204 O 0 0 0 0 0 0 5.9481 -0.4220 0.9101 O 0 0 0 0 0 0 5.0206 -2.8014 -0.3442 N 0 0 0 0 0 0 5.4825 -3.9057 -0.9390 C 0 0 0 0 0 0 4.7728 -4.6061 -1.6600 O 0 0 0 0 0 0 1.6005 -4.6790 -1.0824 H 0 0 0 0 0 0 1.9555 -3.4840 -2.1784 H 0 0 0 0 0 0 -2.1104 0.0234 0.3618 H 0 0 0 0 0 0 -1.5181 -1.2922 -0.6424 H 0 0 0 0 0 0 -1.3609 -1.3715 1.1235 H 0 0 0 0 0 0 1.0709 1.8223 0.1362 H 0 0 0 0 0 0 -0.7588 1.9103 0.2898 H 0 0 0 0 0 0 0.3357 -2.7085 0.0473 H 0 0 0 0 0 0 6.6473 2.1811 1.2843 H 0 0 0 0 0 0 6.4901 2.3502 -0.4577 H 0 0 0 0 0 0 6.3476 4.3710 0.6507 H 0 0 0 0 0 0 4.0674 3.1696 -0.2802 H 0 0 0 0 0 0 5.8366 -0.1102 1.7999 H 0 0 0 0 0 0 5.6973 -2.2642 0.1995 H 0 0 0 0 0 0 6.5413 -4.0910 -0.7010 H 0 0 0 0 0 0 2.2607 -3.9645 -1.3457 N 0 3 0 0 0 0 3.1663 -4.4039 -1.5550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 24 39 1 0 0 0 25 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03597562 > 6_R_39_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > -10.2657 > 7.3453e-05 > 1 > 6_R_39_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 6_R_39_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > ZINC03597562-1088 $$$$ ZINC03597564 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 0.2736 1.6230 0.3697 C 0 0 0 0 0 0 -0.6206 1.9462 1.5557 C 0 0 0 0 0 0 -0.0747 2.0219 2.7829 C 0 0 0 0 0 0 -2.0544 2.1755 1.3923 C 0 0 0 0 0 0 -2.6547 2.0968 0.1896 C 0 0 0 0 0 0 -4.1309 2.2996 -0.0049 C 0 0 2 0 0 0 -4.2664 3.3343 -0.3256 H 0 0 0 0 0 0 -4.8802 2.0391 1.3087 C 0 0 1 0 0 0 -4.8361 0.9732 1.5445 H 0 0 0 0 0 0 -4.1662 2.8281 2.4532 C 0 0 2 0 0 0 -4.2040 3.8938 2.2213 H 0 0 0 0 0 0 -2.7741 2.4859 2.5263 O 0 0 0 0 0 0 -4.7263 2.6175 3.8964 C 0 0 1 0 0 0 -4.8855 1.5532 4.0780 H 0 0 0 0 0 0 -3.8298 3.1899 5.0324 C 0 0 1 0 0 0 -3.4307 4.1632 4.7424 H 0 0 0 0 0 0 -4.5280 3.3182 6.4032 C 0 0 0 0 0 0 -3.5547 3.5600 7.4176 O 0 0 0 0 0 0 -2.7574 2.3302 5.3432 O 0 0 0 0 0 0 -5.9735 3.2759 4.0054 O 0 0 0 0 0 0 -6.2696 2.4152 1.0353 N 0 0 0 0 0 0 -7.3576 1.9110 1.6196 C 0 0 0 0 0 0 -7.3107 1.2622 2.6606 O 0 0 0 0 0 0 -8.6946 2.2053 0.9571 C 0 0 0 0 0 0 -4.6306 1.4473 -1.0203 O 0 0 0 0 0 0 -0.0537 0.7018 -0.1132 H 0 0 0 0 0 0 1.3122 1.4861 0.6727 H 0 0 0 0 0 0 0.2457 2.4314 -0.3611 H 0 0 0 0 0 0 -0.6705 2.2456 3.6574 H 0 0 0 0 0 0 0.9802 1.8595 2.9439 H 0 0 0 0 0 0 -2.0802 1.8730 -0.6956 H 0 0 0 0 0 0 -5.2550 4.1320 6.3873 H 0 0 0 0 0 0 -5.0759 2.4042 6.6402 H 0 0 0 0 0 0 -4.0088 3.6975 8.2370 H 0 0 0 0 0 0 -2.5625 2.5794 6.2455 H 0 0 0 0 0 0 -6.6099 2.6759 3.6179 H 0 0 0 0 0 0 -6.4075 2.8865 0.1554 H 0 0 0 0 0 0 -8.7023 1.8360 -0.0684 H 0 0 0 0 0 0 -9.5034 1.7155 1.5002 H 0 0 0 0 0 0 -8.8901 3.2775 0.9485 H 0 0 0 0 0 0 -4.1429 1.5896 -1.8178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03597564 > 6_R_25_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > -10.0583 > 6.39249e-05 > 1 > 6_R_25_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 6_R_25_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > ZINC03597564-1089 $$$$ ZINC03602024 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.8900 0.8935 0.7605 C 0 0 0 0 0 0 -0.2300 1.4858 1.4976 N 0 0 0 0 0 0 -1.3682 1.9186 0.6819 C 0 0 0 0 0 0 -0.2011 1.5568 2.8496 C 0 0 0 0 0 0 0.7306 1.0850 3.5039 O 0 0 0 0 0 0 -1.3473 2.2578 3.6102 C 0 0 1 0 0 0 -1.8843 2.9569 2.9703 H 0 0 0 0 0 0 -2.2921 1.2285 4.2499 C 0 0 1 0 0 0 -2.3172 0.2806 3.7088 H 0 0 0 0 0 0 -1.7330 1.0376 5.6474 C 0 0 1 0 0 0 -0.9574 0.2681 5.6428 H 0 0 0 0 0 0 -1.1011 2.4074 5.9251 C 0 0 2 0 0 0 -1.7253 3.0793 6.5179 H 0 0 0 0 0 0 -0.7823 2.9956 4.7011 O 0 0 0 0 0 0 0.1434 2.2196 6.7107 N 0 0 0 0 0 0 1.4555 2.4637 6.3613 C 0 0 0 0 0 0 2.3367 2.2088 7.2963 N 0 0 0 0 0 0 1.5666 1.7435 8.3547 C 0 0 0 0 0 0 0.1938 1.7423 7.9977 C 0 0 0 0 0 0 -0.8504 1.3378 8.7790 N 0 0 0 0 0 0 -0.4227 0.9352 9.9822 C 0 0 0 0 0 0 0.8297 0.8865 10.4510 N 0 0 0 0 0 0 1.8506 1.2828 9.6620 C 0 0 0 0 0 0 3.0897 1.2185 10.1550 N 0 0 0 0 0 0 -2.7808 0.7188 6.5546 O 0 0 0 0 0 0 -3.6202 1.7109 4.3547 O 0 0 0 0 0 0 0.8480 -0.1946 0.8226 H 0 0 0 0 0 0 1.8491 1.2146 1.1715 H 0 0 0 0 0 0 0.8896 1.1745 -0.2929 H 0 0 0 0 0 0 -2.3146 1.5695 1.0988 H 0 0 0 0 0 0 -1.3995 3.0071 0.6172 H 0 0 0 0 0 0 -1.3165 1.5296 -0.3356 H 0 0 0 0 0 0 1.7378 2.8353 5.3839 H 0 0 0 0 0 0 -1.1873 0.6039 10.6722 H 0 0 0 0 0 0 3.8517 1.5110 9.5607 H 0 0 0 0 0 0 3.2395 0.8826 11.0917 H 0 0 0 0 0 0 -2.3866 0.7546 7.4251 H 0 0 0 0 0 0 -3.9118 1.3634 5.1973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC03602024 > 6_R_14_4_8_7 > 8_R_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > 17.7541 > 0.000138705 > 1 > 6_R_14_4_8_7 > 8_R_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > 6_R_14_4_8_7 > 8_R_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > ZINC03602024-1090 $$$$ ZINC03603942 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 1.2215 -1.7690 1.8501 C 0 0 0 0 0 0 2.6583 -1.2861 1.7075 C 0 0 0 0 0 0 2.9731 -0.3683 0.7675 C 0 0 0 0 0 0 4.3413 0.2426 0.4090 C 0 0 1 0 0 0 4.2042 1.1333 -0.8567 C 0 0 0 0 0 0 3.6730 0.6746 -1.8647 O 0 0 0 0 0 0 4.6163 2.3992 -0.8589 N 0 0 0 0 0 0 5.1361 3.0704 0.1717 C 0 0 0 0 0 0 5.4665 4.2415 0.0126 O 0 0 0 0 0 0 5.2610 2.4277 1.3629 N 0 0 0 0 0 0 4.8976 1.1348 1.5567 C 0 0 0 0 0 0 4.9949 0.5959 2.6726 O 0 0 0 0 0 0 5.8135 3.2118 2.4862 C 0 0 0 0 0 0 5.4017 -0.8733 0.1268 C 0 0 0 0 0 0 5.0063 -1.9067 -0.9179 C 0 0 0 0 0 0 5.7125 -2.1698 -2.0279 C 0 0 0 0 0 0 3.5937 -1.8550 2.5638 N 0 0 0 0 0 0 3.1567 -2.4137 3.7762 N 0 0 0 0 0 0 3.3601 -1.7641 4.9465 C 0 0 0 0 0 0 4.3026 -0.1226 4.0595 H 0 0 0 0 0 0 2.9115 -2.3394 6.0849 N 0 0 0 0 0 0 2.9914 -1.8775 7.4414 N 0 3 0 0 0 0 3.5482 -0.8035 7.6320 O 0 0 0 0 0 0 2.4850 -2.6256 8.2625 O 0 5 0 0 0 0 0.6731 -1.1441 2.5560 H 0 0 0 0 0 0 0.7044 -1.7083 0.8905 H 0 0 0 0 0 0 1.1510 -2.8099 2.1655 H 0 0 0 0 0 0 2.1568 -0.0019 0.1567 H 0 0 0 0 0 0 4.5121 2.9111 -1.7220 H 0 0 0 0 0 0 6.7478 3.6972 2.1956 H 0 0 0 0 0 0 5.1140 3.9986 2.7738 H 0 0 0 0 0 0 6.0410 2.6362 3.3837 H 0 0 0 0 0 0 6.3334 -0.4065 -0.2009 H 0 0 0 0 0 0 5.6700 -1.4136 1.0328 H 0 0 0 0 0 0 4.0940 -2.4598 -0.7411 H 0 0 0 0 0 0 6.6310 -1.6489 -2.2578 H 0 0 0 0 0 0 5.3774 -2.9163 -2.7346 H 0 0 0 0 0 0 4.5436 -1.4942 2.6004 H 0 0 0 0 0 0 2.6732 -3.3039 3.7336 H 0 0 0 0 0 0 2.4330 -3.2262 6.0692 H 0 0 0 0 0 0 3.9999 -0.5782 4.9299 N 0 3 0 0 0 0 4.1688 -0.0726 5.7963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 21 1 0 0 0 19 41 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 41 42 1 0 0 0 M CHG 3 22 1 24 -1 41 1 M END > ZINC03603942 > 4_S_11_5_3_14 > -29.0116 > 0.000106532 > 1 > 4_S_11_5_3_14 > 4_S_11_5_3_14 > ZINC03603942-1091 $$$$ ZINC03604287 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -7.0213 5.7115 0.6998 C 0 0 0 0 0 0 -6.5237 4.3493 1.2152 C 0 0 0 0 0 0 -7.6146 3.2777 0.9945 C 0 0 0 0 0 0 -5.1327 4.0071 0.6166 C 0 0 1 0 0 0 -4.5163 4.9078 0.6269 H 0 0 0 0 0 0 -4.3566 2.9015 1.3433 C 0 0 0 0 0 0 -4.8496 1.8398 1.7135 O 0 0 0 0 0 0 -3.0317 3.1572 1.2391 O 0 0 0 0 0 0 -2.2410 2.0107 0.9696 N 0 0 0 0 0 0 -1.3470 1.6308 1.9804 C 0 0 0 0 0 0 -0.4051 0.7252 1.6849 C 0 0 0 0 0 0 -0.2817 0.1238 0.3019 C 0 0 0 0 0 0 -1.4193 0.4635 -0.6212 N 0 0 0 0 0 0 -2.2109 1.6031 -0.3324 C 0 0 0 0 0 0 -2.9635 2.1341 -1.1719 O 0 0 0 0 0 0 -1.3782 -0.0350 -2.0505 C 0 0 2 0 0 0 -2.2531 0.3581 -2.5699 H 0 0 0 0 0 0 -1.3219 -1.5683 -2.1613 C 0 0 0 0 0 0 -0.2057 -1.7825 -3.1694 C 0 0 2 0 0 0 0.3385 -2.7109 -2.9888 H 0 0 0 0 0 0 0.6931 -0.5586 -2.9336 C 0 0 2 0 0 0 1.2919 -0.7512 -2.0418 H 0 0 0 0 0 0 -0.2340 0.4867 -2.6489 O 0 0 0 0 0 0 1.6136 -0.1718 -4.1036 C 0 0 0 0 0 0 2.6753 0.6401 -3.6337 O 0 0 0 0 0 0 -0.7332 -1.8123 -4.4860 O 0 0 0 0 0 0 -1.4439 2.1885 3.2432 N 0 0 0 0 0 0 -4.3224 3.1591 -1.0600 H 0 0 0 0 0 0 -5.8846 2.7638 -0.7976 H 0 0 0 0 0 0 -7.2159 5.7041 -0.3731 H 0 0 0 0 0 0 -7.9520 5.9980 1.1932 H 0 0 0 0 0 0 -6.3014 6.5058 0.9043 H 0 0 0 0 0 0 -6.3936 4.4549 2.2951 H 0 0 0 0 0 0 -7.8713 3.1456 -0.0567 H 0 0 0 0 0 0 -7.3342 2.3050 1.3999 H 0 0 0 0 0 0 -8.5355 3.5630 1.5065 H 0 0 0 0 0 0 0.3213 0.4072 2.4213 H 0 0 0 0 0 0 -0.1940 -0.9534 0.4274 H 0 0 0 0 0 0 0.6541 0.4753 -0.1343 H 0 0 0 0 0 0 -1.0637 -2.0245 -1.2083 H 0 0 0 0 0 0 -2.2845 -1.9719 -2.4767 H 0 0 0 0 0 0 2.0450 -1.0681 -4.5508 H 0 0 0 0 0 0 1.0505 0.3391 -4.8859 H 0 0 0 0 0 0 3.1850 0.9303 -4.3755 H 0 0 0 0 0 0 -1.1313 -2.6563 -4.6436 H 0 0 0 0 0 0 -2.1755 2.8315 3.5059 H 0 0 0 0 0 0 -0.8257 1.9136 3.9962 H 0 0 0 0 0 0 -5.2346 3.5346 -0.7760 N 0 3 0 0 0 0 -5.5247 4.2685 -1.4004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 48 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 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 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03604287 > 4_S_48_6_2_5 > 16_S_23_13_18_17 > 19_R_26_21_18_20 > 21_R_23_19_24_22 > 50.4243 > 0.000114069 > 1 > 4_S_48_6_2_5 > 16_S_23_13_18_17 > 19_R_26_21_18_20 > 21_R_23_19_24_22 > 4_S_48_6_2_5 > 16_S_23_13_18_17 > 19_R_26_21_18_20 > 21_R_23_19_24_22 > ZINC03604287-1092 $$$$ ZINC03604429 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -0.9874 2.7381 2.3013 C 0 0 0 0 0 0 -0.1299 3.2457 1.1504 C 0 0 0 0 0 0 -0.6954 3.5278 -0.0436 C 0 0 0 0 0 0 -0.0374 4.0202 -1.3430 C 0 0 2 0 0 0 -1.1194 4.1383 -2.4584 C 0 0 0 0 0 0 -1.7528 3.1354 -2.7799 O 0 0 0 0 0 0 -1.3845 5.3078 -3.0498 N 0 0 0 0 0 0 -0.7706 6.4710 -2.8048 C 0 0 0 0 0 0 -1.0793 7.4943 -3.3979 O 0 0 0 0 0 0 0.1972 6.4787 -1.8788 N 0 0 0 0 0 0 0.6136 5.4245 -1.1702 C 0 0 0 0 0 0 1.5162 5.5665 -0.3332 O 0 0 0 0 0 0 1.0411 2.9869 -1.8078 C 0 0 0 0 0 0 1.7175 3.2937 -3.1383 C 0 0 0 0 0 0 2.9999 3.6650 -3.2722 C 0 0 0 0 0 0 1.2325 3.3684 1.3969 N 0 0 0 0 0 0 1.6802 3.5059 2.7204 N 0 0 0 0 0 0 2.2211 4.6714 3.1464 C 0 0 0 0 0 0 2.7359 6.5795 2.5749 H 0 0 0 0 0 0 2.6377 4.7522 4.4302 N 0 0 0 0 0 0 3.2389 5.8489 5.1339 N 0 3 0 0 0 0 3.4197 6.8829 4.5030 O 0 0 0 0 0 0 3.5054 5.6170 6.3024 O 0 5 0 0 0 0 -0.4618 2.0323 2.9444 H 0 0 0 0 0 0 -1.3525 3.5692 2.9060 H 0 0 0 0 0 0 -1.8601 2.2057 1.9180 H 0 0 0 0 0 0 -1.7667 3.3858 -0.1198 H 0 0 0 0 0 0 -2.1068 5.3119 -3.7547 H 0 0 0 0 0 0 0.6506 7.3665 -1.7287 H 0 0 0 0 0 0 0.5876 1.9977 -1.8957 H 0 0 0 0 0 0 1.8266 2.8786 -1.0633 H 0 0 0 0 0 0 1.1087 3.1947 -4.0285 H 0 0 0 0 0 0 3.4182 3.8632 -4.2500 H 0 0 0 0 0 0 3.6561 3.7759 -2.4214 H 0 0 0 0 0 0 1.8463 3.7975 0.7080 H 0 0 0 0 0 0 1.5703 2.7078 3.3360 H 0 0 0 0 0 0 2.5469 3.9701 5.0594 H 0 0 0 0 0 0 2.3242 5.6977 2.2785 N 0 3 0 0 0 0 1.9626 5.6539 1.3176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 20 1 0 0 0 18 38 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 38 39 1 0 0 0 M CHG 3 21 1 23 -1 38 1 M END > ZINC03604429 > -54.1562 > 4.19603e-05 > 1 > 4_ANS_3_5_11_13 > 4_ANS_3_5_11_13 > ZINC03604429-1093 $$$$ ZINC03605652 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -2.3093 -3.4795 -0.4812 C 0 0 0 0 0 0 -2.3276 -2.3467 0.5654 C 0 0 0 0 0 0 -1.8636 -2.9162 1.9176 C 0 0 0 0 0 0 -3.7535 -1.7820 0.7294 C 0 0 0 0 0 0 -1.3826 -1.2830 0.2013 N 0 0 0 0 0 0 -1.3836 -0.5010 -0.8953 C 0 0 0 0 0 0 -2.2312 -0.5931 -1.7792 O 0 0 0 0 0 0 -0.3544 0.3602 -0.8787 N 0 0 0 0 0 0 -0.0343 1.3050 -1.7828 C 0 0 0 0 0 0 -0.6504 1.5543 -2.8164 O 0 0 0 0 0 0 1.2228 2.1112 -1.4832 C 0 0 0 0 0 0 1.5647 2.3380 0.2915 S 0 0 0 0 0 0 2.9163 3.4924 0.2356 C 0 0 0 0 0 0 3.5886 3.5889 -0.9079 N 0 0 0 0 0 0 4.6014 4.4551 -0.9155 C 0 0 0 0 0 0 4.9471 5.2144 0.2070 C 0 0 0 0 0 0 4.1616 5.0087 1.3459 C 0 0 0 0 0 0 3.1453 4.1467 1.3677 N 0 0 0 0 0 0 4.3916 5.6690 2.4810 N 0 0 0 0 0 0 5.2738 4.5565 -2.0620 N 0 0 0 0 0 0 -1.3033 -3.8726 -0.6313 H 0 0 0 0 0 0 -2.9435 -4.3117 -0.1737 H 0 0 0 0 0 0 -2.6780 -3.1445 -1.4515 H 0 0 0 0 0 0 -1.8607 -2.1527 2.6968 H 0 0 0 0 0 0 -2.5227 -3.7174 2.2552 H 0 0 0 0 0 0 -0.8572 -3.3324 1.8558 H 0 0 0 0 0 0 -4.1551 -1.4081 -0.2133 H 0 0 0 0 0 0 -4.4436 -2.5483 1.0839 H 0 0 0 0 0 0 -3.7809 -0.9601 1.4454 H 0 0 0 0 0 0 -0.6500 -1.1317 0.8729 H 0 0 0 0 0 0 0.2658 0.3236 -0.0914 H 0 0 0 0 0 0 2.0735 1.6228 -1.9585 H 0 0 0 0 0 0 1.1204 3.0935 -1.9462 H 0 0 0 0 0 0 5.7702 5.9117 0.1961 H 0 0 0 0 0 0 3.7835 5.5220 3.2722 H 0 0 0 0 0 0 5.1035 6.3765 2.5653 H 0 0 0 0 0 0 6.0086 5.2310 -2.2022 H 0 0 0 0 0 0 4.9606 4.0371 -2.8681 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 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03605652 > -182.613 > 0.000119311 > 1 > ZINC03605652-1094 $$$$ ZINC03605654 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 1.2591 5.8783 1.8750 C 0 0 0 0 0 0 1.8302 5.4618 0.5126 C 0 0 0 0 0 0 3.3436 5.7135 0.4339 C 0 0 0 0 0 0 1.5364 4.0513 0.2696 N 0 0 0 0 0 0 1.3058 3.5121 -0.9389 C 0 0 0 0 0 0 1.3340 4.1787 -1.9701 O 0 0 0 0 0 0 1.0573 2.1968 -0.8505 N 0 0 0 0 0 0 0.7672 1.3290 -1.8379 C 0 0 0 0 0 0 0.6735 1.6000 -3.0328 O 0 0 0 0 0 0 0.5610 -0.1181 -1.4101 C 0 0 0 0 0 0 -0.1504 -0.3138 0.2550 S 0 0 0 0 0 0 -0.4610 -2.0644 0.2915 C 0 0 0 0 0 0 0.2005 -2.8191 -0.5813 N 0 0 0 0 0 0 -0.0463 -4.1274 -0.5230 C 0 0 0 0 0 0 -0.9389 -4.6817 0.4001 C 0 0 0 0 0 0 -1.5608 -3.7750 1.2648 C 0 0 0 0 0 0 -1.3244 -2.4642 1.2173 N 0 0 0 0 0 0 -2.4296 -4.1784 2.1920 N 0 0 0 0 0 0 0.6125 -4.8852 -1.3998 N 0 0 0 0 0 0 1.7141 5.3189 2.6930 H 0 0 0 0 0 0 1.4363 6.9381 2.0627 H 0 0 0 0 0 0 0.1808 5.7191 1.9163 H 0 0 0 0 0 0 1.3398 6.0694 -0.2522 H 0 0 0 0 0 0 3.7343 5.4501 -0.5502 H 0 0 0 0 0 0 3.5742 6.7662 0.6007 H 0 0 0 0 0 0 3.8896 5.1318 1.1770 H 0 0 0 0 0 0 1.4984 3.4611 1.0829 H 0 0 0 0 0 0 1.0718 1.7858 0.0643 H 0 0 0 0 0 0 -0.1017 -0.5995 -2.1305 H 0 0 0 0 0 0 1.5176 -0.6383 -1.4611 H 0 0 0 0 0 0 -1.1323 -5.7421 0.4451 H 0 0 0 0 0 0 -2.8858 -3.4936 2.7754 H 0 0 0 0 0 0 -2.7172 -5.1388 2.2884 H 0 0 0 0 0 0 0.4479 -5.8744 -1.4933 H 0 0 0 0 0 0 1.2035 -4.4457 -2.0892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03605654 > -184.993 > 0.000147388 > 1 > ZINC03605654-1095 $$$$ ZINC03605669 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 5.6333 7.1933 -1.7536 C 0 0 0 0 0 0 5.6742 7.7270 -0.3090 C 0 0 0 0 0 0 6.3050 9.1276 -0.2569 C 0 0 0 0 0 0 4.3035 7.6674 0.4145 C 0 0 1 0 0 0 4.4514 7.9939 1.4468 H 0 0 0 0 0 0 3.2295 8.5829 -0.1984 C 0 0 0 0 0 0 3.7994 6.2994 0.4382 N 0 0 0 0 0 0 4.0896 5.3692 1.3580 C 0 0 0 0 0 0 4.8179 5.5917 2.3218 O 0 0 0 0 0 0 3.4783 3.9837 1.1744 C 0 0 0 0 0 0 2.5708 3.7584 -0.3920 S 0 0 0 0 0 0 2.0804 2.0526 -0.2730 C 0 0 0 0 0 0 1.4707 1.5701 -1.3491 N 0 0 0 0 0 0 1.0903 0.2943 -1.2821 C 0 0 0 0 0 0 1.3141 -0.4976 -0.1507 C 0 0 0 0 0 0 1.9652 0.1352 0.9131 C 0 0 0 0 0 0 2.3512 1.4106 0.8599 N 0 0 0 0 0 0 2.2372 -0.5098 2.0480 N 0 0 0 0 0 0 0.4787 -0.1905 -2.3632 N 0 0 0 0 0 0 6.6308 7.1904 -2.1936 H 0 0 0 0 0 0 5.2641 6.1685 -1.7961 H 0 0 0 0 0 0 4.9973 7.8051 -2.3930 H 0 0 0 0 0 0 6.3481 7.0724 0.2474 H 0 0 0 0 0 0 6.3455 9.5026 0.7663 H 0 0 0 0 0 0 7.3269 9.1087 -0.6366 H 0 0 0 0 0 0 5.7481 9.8473 -0.8567 H 0 0 0 0 0 0 2.2943 8.5089 0.3577 H 0 0 0 0 0 0 3.5318 9.6294 -0.1688 H 0 0 0 0 0 0 3.0158 8.3266 -1.2358 H 0 0 0 0 0 0 3.2050 5.9979 -0.3211 H 0 0 0 0 0 0 2.8057 3.7914 2.0104 H 0 0 0 0 0 0 4.2800 3.2469 1.2305 H 0 0 0 0 0 0 1.0039 -1.5295 -0.1022 H 0 0 0 0 0 0 1.9987 -1.4769 2.1961 H 0 0 0 0 0 0 2.7135 -0.0263 2.7941 H 0 0 0 0 0 0 0.3366 0.4111 -3.1603 H 0 0 0 0 0 0 0.1497 -1.1398 -2.4272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03605669 > 4_R_7_2_6_5 > -172.25 > 5.9539e-05 > 1 > 4_R_7_2_6_5 > 4_R_7_2_6_5 > ZINC03605669-1096 $$$$ ZINC03605693 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 3.1985 3.7427 -2.4315 C 0 0 0 0 0 0 2.0381 3.5740 -1.6358 O 0 0 0 0 0 0 2.2388 3.9751 -0.2889 C 0 0 0 0 0 0 0.9506 3.6973 0.4934 C 0 0 0 0 0 0 0.6397 2.2745 0.4705 N 0 0 0 0 0 0 1.1004 1.3714 1.3431 C 0 0 0 0 0 0 1.8034 1.6817 2.3018 O 0 0 0 0 0 0 0.7363 -0.0922 1.1121 C 0 0 0 0 0 0 -0.3554 -0.3887 -0.3186 S 0 0 0 0 0 0 -0.5397 -2.1572 -0.2626 C 0 0 0 0 0 0 0.0925 -2.8135 0.7067 N 0 0 0 0 0 0 -0.0700 -4.1370 0.7161 C 0 0 0 0 0 0 -0.8545 -4.8046 -0.2299 C 0 0 0 0 0 0 -1.4630 -3.9935 -1.1937 C 0 0 0 0 0 0 -1.3096 -2.6698 -1.2151 N 0 0 0 0 0 0 -2.2363 -4.5073 -2.1508 N 0 0 0 0 0 0 0.5635 -4.7956 1.6873 N 0 0 0 0 0 0 3.5104 4.7876 -2.4599 H 0 0 0 0 0 0 4.0262 3.1400 -2.0551 H 0 0 0 0 0 0 2.9910 3.4259 -3.4536 H 0 0 0 0 0 0 2.4780 5.0388 -0.2472 H 0 0 0 0 0 0 3.0763 3.4334 0.1548 H 0 0 0 0 0 0 0.1194 4.2462 0.0505 H 0 0 0 0 0 0 1.0479 4.0525 1.5211 H 0 0 0 0 0 0 0.1157 1.9214 -0.3185 H 0 0 0 0 0 0 1.6598 -0.6561 0.9791 H 0 0 0 0 0 0 0.2545 -0.4718 2.0133 H 0 0 0 0 0 0 -0.9823 -5.8754 -0.2176 H 0 0 0 0 0 0 -2.6552 -3.8896 -2.8293 H 0 0 0 0 0 0 -2.4209 -5.4933 -2.2363 H 0 0 0 0 0 0 0.5058 -5.7950 1.7956 H 0 0 0 0 0 0 1.1166 -4.2835 2.3573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC03605693 > -173.523 > 4.74162e-05 > 1 > ZINC03605693-1097 $$$$ ZINC03605697 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.4567 5.9736 1.0988 C 0 0 0 0 0 0 2.2781 5.5615 0.2088 C 0 0 0 0 0 0 2.0045 4.0515 0.2554 C 0 0 0 0 0 0 0.8233 3.6402 -0.6381 C 0 0 0 0 0 0 0.5675 2.2083 -0.5506 N 0 0 0 0 0 0 1.1711 1.2654 -1.2860 C 0 0 0 0 0 0 2.0242 1.5295 -2.1292 O 0 0 0 0 0 0 0.7669 -0.1863 -1.0468 C 0 0 0 0 0 0 -0.5102 -0.4176 0.2352 S 0 0 0 0 0 0 -0.6953 -2.1870 0.2350 C 0 0 0 0 0 0 0.0407 -2.8845 -0.6258 N 0 0 0 0 0 0 -0.1262 -4.2072 -0.5967 C 0 0 0 0 0 0 -1.0177 -4.8328 0.2807 C 0 0 0 0 0 0 -1.7290 -3.9806 1.1321 C 0 0 0 0 0 0 -1.5723 -2.6570 1.1140 N 0 0 0 0 0 0 -2.6097 -4.4525 2.0151 N 0 0 0 0 0 0 0.6115 -4.9074 -1.4591 N 0 0 0 0 0 0 3.2718 5.7205 2.1432 H 0 0 0 0 0 0 4.3765 5.4750 0.7910 H 0 0 0 0 0 0 3.6290 7.0488 1.0437 H 0 0 0 0 0 0 2.4823 5.8633 -0.8195 H 0 0 0 0 0 0 1.3855 6.1067 0.5186 H 0 0 0 0 0 0 1.8080 3.7485 1.2847 H 0 0 0 0 0 0 2.9003 3.5134 -0.0596 H 0 0 0 0 0 0 1.0136 3.9246 -1.6752 H 0 0 0 0 0 0 -0.0801 4.1688 -0.3326 H 0 0 0 0 0 0 -0.1230 1.8813 0.1117 H 0 0 0 0 0 0 0.4077 -0.6015 -1.9887 H 0 0 0 0 0 0 1.6590 -0.7475 -0.7677 H 0 0 0 0 0 0 -1.1487 -5.9032 0.2999 H 0 0 0 0 0 0 -3.1034 -3.8065 2.6121 H 0 0 0 0 0 0 -2.8102 -5.4337 2.1182 H 0 0 0 0 0 0 0.5674 -5.9113 -1.5248 H 0 0 0 0 0 0 1.2451 -4.4258 -2.0786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC03605697 > -167.247 > 9.43985e-05 > 1 > ZINC03605697-1098 $$$$ ZINC03605712 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.3758 4.3054 -0.9939 C 0 0 0 0 0 0 -1.7702 2.8241 -1.1124 C 0 0 0 0 0 0 -0.5955 1.9628 -1.3381 N 0 0 0 0 0 0 0.1034 1.5702 -0.0912 C 0 0 2 0 0 0 -0.3550 2.0993 0.7466 H 0 0 0 0 0 0 1.6014 1.9632 -0.0222 C 0 0 0 0 0 0 2.2737 1.1999 1.1342 C 0 0 0 0 0 0 1.1484 -0.1463 1.6158 S 0 0 0 0 0 0 0.4804 0.2504 2.8612 O 0 0 0 0 0 0 1.8252 -1.4405 1.4791 O 0 0 0 0 0 0 -0.0222 0.0807 0.2562 C 0 0 0 0 0 0 -0.2075 1.5470 -2.5747 C 0 0 0 0 0 0 0.7169 0.7500 -2.7304 O 0 0 0 0 0 0 -0.9368 2.0821 -3.8127 C 0 0 0 0 0 0 -0.0533 1.8260 -5.3825 S 0 0 0 0 0 0 -1.1983 2.5248 -6.5492 C 0 0 0 0 0 0 -2.3271 3.0448 -6.0685 N 0 0 0 0 0 0 -3.1590 3.5618 -6.9746 C 0 0 0 0 0 0 -2.8745 3.5654 -8.3435 C 0 0 0 0 0 0 -1.6538 2.9892 -8.7108 C 0 0 0 0 0 0 -0.8131 2.4688 -7.8182 N 0 0 0 0 0 0 -1.2638 2.9311 -9.9844 N 0 0 0 0 0 0 -4.2907 4.0828 -6.4980 N 0 0 0 0 0 0 -0.8868 4.6697 -1.8977 H 0 0 0 0 0 0 -2.2562 4.9267 -0.8254 H 0 0 0 0 0 0 -0.6951 4.4725 -0.1585 H 0 0 0 0 0 0 -2.5252 2.7007 -1.8891 H 0 0 0 0 0 0 -2.2847 2.5128 -0.2017 H 0 0 0 0 0 0 2.1233 1.6946 -0.9397 H 0 0 0 0 0 0 1.7216 3.0408 0.0925 H 0 0 0 0 0 0 2.4284 1.8186 2.0166 H 0 0 0 0 0 0 3.2260 0.7572 0.8444 H 0 0 0 0 0 0 -1.0122 -0.2256 0.5878 H 0 0 0 0 0 0 0.3068 -0.5714 -0.5531 H 0 0 0 0 0 0 -1.9083 1.5926 -3.8792 H 0 0 0 0 0 0 -1.1050 3.1531 -3.7097 H 0 0 0 0 0 0 -3.5501 3.9869 -9.0710 H 0 0 0 0 0 0 -0.3869 2.4848 -10.2083 H 0 0 0 0 0 0 -1.8307 3.2603 -10.7483 H 0 0 0 0 0 0 -5.0079 4.4550 -7.0996 H 0 0 0 0 0 0 -4.4908 4.0302 -5.5119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03605712 > 4_R_3_11_6_5 > -183.763 > 8.88708e-05 > 1 > 4_R_3_11_6_5 > 4_R_3_11_6_5 > ZINC03605712-1099 $$$$ ZINC03605752 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.3146 -0.3739 0.3304 C 0 0 0 0 0 0 1.0861 0.4910 1.4061 C 0 0 0 0 0 0 1.4569 1.7712 1.3861 N 0 0 0 0 0 0 2.0619 2.1843 0.2790 C 0 0 0 0 0 0 2.3356 1.4694 -0.8088 N 0 0 0 0 0 0 1.9593 0.1905 -0.7750 C 0 0 0 0 0 0 2.2348 -0.5277 -1.8642 N 0 0 0 0 0 0 2.5376 3.8983 0.2803 S 0 0 0 0 0 0 3.4854 4.0105 -1.2743 C 0 0 0 0 0 0 4.1092 5.3775 -1.5377 C 0 0 0 0 0 0 4.8679 5.5291 -2.4914 O 0 0 0 0 0 0 3.7966 6.3733 -0.6990 N 0 0 0 0 0 0 4.3224 7.7311 -0.7678 C 0 0 0 0 0 0 5.6875 7.8602 -0.0604 C 0 0 0 0 0 0 5.6272 7.4388 1.4254 C 0 0 0 0 0 0 6.9916 7.5943 2.1172 C 0 0 0 0 0 0 7.5285 9.0267 1.9797 C 0 0 0 0 0 0 7.6025 9.4463 0.5040 C 0 0 0 0 0 0 6.2371 9.2952 -0.1861 C 0 0 0 0 0 0 0.4796 0.0758 2.5186 N 0 0 0 0 0 0 1.0122 -1.4089 0.3523 H 0 0 0 0 0 0 2.0041 -1.5045 -1.9459 H 0 0 0 0 0 0 2.7067 -0.0922 -2.6419 H 0 0 0 0 0 0 4.2844 3.2689 -1.2579 H 0 0 0 0 0 0 2.8334 3.7622 -2.1120 H 0 0 0 0 0 0 3.1708 6.1387 0.0592 H 0 0 0 0 0 0 4.4074 8.0400 -1.8118 H 0 0 0 0 0 0 3.5963 8.4026 -0.3086 H 0 0 0 0 0 0 6.3877 7.1951 -0.5699 H 0 0 0 0 0 0 4.8825 8.0394 1.9491 H 0 0 0 0 0 0 5.3031 6.4013 1.5139 H 0 0 0 0 0 0 7.7038 6.8931 1.6798 H 0 0 0 0 0 0 6.9066 7.3281 3.1715 H 0 0 0 0 0 0 8.5155 9.1004 2.4380 H 0 0 0 0 0 0 6.8825 9.7155 2.5259 H 0 0 0 0 0 0 8.3435 8.8357 -0.0141 H 0 0 0 0 0 0 7.9465 10.4784 0.4271 H 0 0 0 0 0 0 6.3315 9.5655 -1.2387 H 0 0 0 0 0 0 5.5299 10.0019 0.2504 H 0 0 0 0 0 0 0.3336 0.7289 3.2733 H 0 0 0 0 0 0 0.1575 -0.8694 2.6470 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 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 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC03605752 > -161.852 > 0.000105404 > 1 > ZINC03605752-1100 $$$$ ZINC03605972 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.8757 3.5101 -2.2375 C 0 0 0 0 0 0 -5.9272 4.7214 -2.1925 C 0 0 0 0 0 0 -5.2838 4.7241 -0.7991 C 0 0 0 0 0 0 -5.4099 3.2786 -0.2986 C 0 0 0 0 0 0 -6.7433 2.7932 -0.8855 C 0 0 0 0 0 0 -4.2167 2.3985 -0.6705 C 0 0 0 0 0 0 -3.8849 2.1054 -1.8198 O 0 0 0 0 0 0 -3.6270 1.9926 0.4540 N 0 0 0 0 0 0 -4.3038 2.3979 1.5353 C 0 0 0 0 0 0 -4.0544 2.1093 2.7017 O 0 0 0 0 0 0 -5.3308 3.1550 1.1425 N 0 0 0 0 0 0 -2.5001 1.0613 0.4907 C 0 0 0 0 0 0 -1.1737 1.8220 0.4311 C 0 0 0 0 0 0 -1.1278 3.0334 0.6397 O 0 0 0 0 0 0 -0.0829 1.1053 0.1352 N 0 0 0 0 0 0 1.2611 1.6699 0.0314 C 0 0 2 0 0 0 1.4491 2.3063 0.8999 H 0 0 0 0 0 0 1.4429 2.5285 -1.2389 C 0 0 0 0 0 0 2.9418 2.7673 -1.4593 C 0 0 0 0 0 0 3.8018 1.3412 -0.7359 S 0 0 0 0 0 0 4.6852 1.8201 0.3330 O 0 0 0 0 0 0 4.2889 0.4698 -1.8113 O 0 0 0 0 0 0 2.3341 0.5736 0.0109 C 0 0 0 0 0 0 -7.9074 3.8086 -2.4280 H 0 0 0 0 0 0 -6.5784 2.8425 -3.0482 H 0 0 0 0 0 0 -6.4478 5.6582 -2.3952 H 0 0 0 0 0 0 -5.1566 4.6090 -2.9573 H 0 0 0 0 0 0 -5.8342 5.3987 -0.1422 H 0 0 0 0 0 0 -4.2504 5.0752 -0.8317 H 0 0 0 0 0 0 -6.7892 1.7086 -0.9994 H 0 0 0 0 0 0 -7.5686 3.0854 -0.2351 H 0 0 0 0 0 0 -5.9810 3.5764 1.7854 H 0 0 0 0 0 0 -2.5625 0.3615 -0.3443 H 0 0 0 0 0 0 -2.5224 0.4623 1.4025 H 0 0 0 0 0 0 -0.2036 0.1183 -0.0279 H 0 0 0 0 0 0 1.0446 1.9880 -2.0988 H 0 0 0 0 0 0 0.8959 3.4705 -1.1759 H 0 0 0 0 0 0 3.2915 3.6495 -0.9245 H 0 0 0 0 0 0 3.2214 2.8583 -2.5077 H 0 0 0 0 0 0 2.6057 0.2046 0.9993 H 0 0 0 0 0 0 2.0765 -0.2673 -0.6303 H 0 0 0 0 0 0 1 5 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 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03605972 > 16_R_15_23_18_17 > -71.3949 > 0.000126591 > 1 > 16_R_15_23_18_17 > 16_R_15_23_18_17 > ZINC03605972-1101 $$$$ ZINC03606185 3D Structure written by MMmdl. 48 48 0 0 1 0 999 V2000 -3.3377 7.2288 -3.3523 C 0 0 0 0 0 0 -2.5857 6.1807 -3.7215 C 0 0 0 0 0 0 -1.4912 5.5640 -2.8681 C 0 0 0 0 0 0 -1.7574 4.0933 -2.4623 C 0 0 1 0 0 0 -2.0760 3.5461 -3.3519 H 0 0 0 0 0 0 -0.4514 3.4287 -1.9568 C 0 0 0 0 0 0 -0.5399 1.8931 -1.7463 C 0 0 2 0 0 0 -1.5710 1.5485 -1.8486 H 0 0 0 0 0 0 0.0045 1.4274 -0.3658 C 0 0 2 0 0 0 0.8934 2.0172 -0.1383 H 0 0 0 0 0 0 0.3871 -0.0737 -0.3246 C 0 0 0 0 0 0 0.9058 -0.6028 1.0339 C 0 0 0 0 0 0 2.2247 0.0718 1.4764 C 0 0 0 0 0 0 2.7310 -0.4924 2.8141 C 0 0 0 0 0 0 2.9028 -2.0166 2.7481 C 0 0 0 0 0 0 1.5998 -2.7000 2.3101 C 0 0 0 0 0 0 1.0983 -2.1326 0.9727 C 0 0 0 0 0 0 -1.4947 2.5797 0.4476 H 0 0 0 0 0 0 -1.7185 0.9794 0.6362 H 0 0 0 0 0 0 0.1408 1.2685 -2.8110 O 0 0 0 0 0 0 -2.8794 3.9861 -1.4097 C 0 0 0 0 0 0 -2.6334 3.5880 -0.2704 O 0 0 0 0 0 0 -4.1168 4.2822 -1.7754 N 0 0 0 0 0 0 -3.2076 7.7107 -2.3934 H 0 0 0 0 0 0 -4.0977 7.6287 -4.0096 H 0 0 0 0 0 0 -2.7476 5.7339 -4.6937 H 0 0 0 0 0 0 -1.3337 6.1767 -1.9783 H 0 0 0 0 0 0 -0.5697 5.6344 -3.4475 H 0 0 0 0 0 0 -0.1533 3.9263 -1.0322 H 0 0 0 0 0 0 0.3580 3.6610 -2.6511 H 0 0 0 0 0 0 -0.4727 -0.6680 -0.6401 H 0 0 0 0 0 0 1.1569 -0.2732 -1.0726 H 0 0 0 0 0 0 0.1549 -0.4166 1.8022 H 0 0 0 0 0 0 2.9918 -0.0789 0.7142 H 0 0 0 0 0 0 2.1053 1.1492 1.5827 H 0 0 0 0 0 0 2.0348 -0.2388 3.6148 H 0 0 0 0 0 0 3.6825 -0.0283 3.0787 H 0 0 0 0 0 0 3.2168 -2.4004 3.7200 H 0 0 0 0 0 0 3.7022 -2.2676 2.0489 H 0 0 0 0 0 0 0.8382 -2.5689 3.0800 H 0 0 0 0 0 0 1.7603 -3.7756 2.2206 H 0 0 0 0 0 0 0.1623 -2.6253 0.7050 H 0 0 0 0 0 0 1.8109 -2.3887 0.1863 H 0 0 0 0 0 0 1.0023 1.6437 -2.9359 H 0 0 0 0 0 0 -4.2845 4.6668 -2.6954 H 0 0 0 0 0 0 -4.8675 4.2342 -1.1032 H 0 0 0 0 0 0 -1.0143 1.7002 0.6641 N 0 3 0 0 0 0 -0.6037 1.7447 1.5833 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 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 47 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 47 1 0 0 0 19 47 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03606185 > 4_S_21_6_3_5 > 7_R_20_9_6_8 > 9_S_47_7_11_10 > -25.345 > 9.30966e-05 > 1 > 4_S_21_6_3_5 > 7_R_20_9_6_8 > 9_S_47_7_11_10 > 4_S_21_6_3_5 > 7_R_20_9_6_8 > 9_S_47_7_11_10 > ZINC03606185-1102 $$$$ ZINC03607188 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.9097 3.7832 5.6576 C 0 0 0 0 0 0 0.9483 4.5635 6.1650 N 0 0 0 0 0 0 -0.2868 4.5347 5.6214 C 0 0 0 0 0 0 -0.5327 3.6743 4.5255 C 0 0 0 0 0 0 0.5799 2.9052 4.0982 C 0 0 0 0 0 0 1.8372 2.9270 4.6307 N 0 0 0 0 0 0 0.1287 2.1527 3.0411 N 0 0 0 0 0 0 -1.1960 2.5051 2.8828 C 0 0 0 0 0 0 -1.6405 3.3944 3.7358 N 0 0 0 0 0 0 0.9497 1.1774 2.2818 C 0 0 2 0 0 0 1.3030 0.4525 3.0181 H 0 0 0 0 0 0 2.0667 1.9242 1.5425 C 0 0 2 0 0 0 1.7475 2.9475 1.3312 H 0 0 0 0 0 0 2.1739 1.1307 0.2542 C 0 0 2 0 0 0 2.5258 1.7640 -0.5625 H 0 0 0 0 0 0 0.7497 0.5990 0.0303 C 0 0 1 0 0 0 0.7364 -0.4112 -0.3780 H 0 0 0 0 0 0 0.1464 0.5505 1.3301 O 0 0 0 0 0 0 -0.0644 1.5595 -0.8619 C 0 0 0 0 0 0 -0.6987 2.4629 -0.3133 O 0 0 0 0 0 0 -0.0890 1.3767 -2.2061 N 0 0 0 0 0 0 0.7564 0.4314 -2.9550 C 0 0 0 0 0 0 -0.1182 -0.6127 -3.6702 C 0 0 0 0 0 0 -1.1487 0.0689 -4.5833 C 0 0 0 0 0 0 -1.9485 1.1329 -3.8157 C 0 0 0 0 0 0 -1.0203 2.1146 -3.0754 C 0 0 0 0 0 0 3.1149 0.0877 0.4369 O 0 0 0 0 0 0 3.3067 1.8941 2.2376 O 0 0 0 0 0 0 -1.2247 5.3270 6.1459 N 0 0 0 0 0 0 2.8718 3.8587 6.1468 H 0 0 0 0 0 0 -1.8229 2.0805 2.1081 H 0 0 0 0 0 0 1.3204 0.9978 -3.6977 H 0 0 0 0 0 0 1.5166 -0.0643 -2.3529 H 0 0 0 0 0 0 -0.6313 -1.2300 -2.9311 H 0 0 0 0 0 0 0.5072 -1.2886 -4.2550 H 0 0 0 0 0 0 -1.8229 -0.6733 -5.0129 H 0 0 0 0 0 0 -0.6341 0.5394 -5.4224 H 0 0 0 0 0 0 -2.6056 0.6448 -3.0942 H 0 0 0 0 0 0 -2.5988 1.6780 -4.5011 H 0 0 0 0 0 0 -1.6286 2.8375 -2.5287 H 0 0 0 0 0 0 -0.4431 2.6985 -3.7935 H 0 0 0 0 0 0 3.7030 0.4389 1.1051 H 0 0 0 0 0 0 3.1301 2.2817 3.0941 H 0 0 0 0 0 0 -2.1467 5.3056 5.7347 H 0 0 0 0 0 0 -1.0001 5.9209 6.9265 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 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 31 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 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03607188 > 10_S_18_7_12_11 > 12_S_28_10_14_13 > 14_R_27_16_12_15 > 16_R_18_19_14_17 > 28.0677 > 0.000111187 > 1 > 10_S_18_7_12_11 > 12_S_28_10_14_13 > 14_R_27_16_12_15 > 16_R_18_19_14_17 > 10_S_18_7_12_11 > 12_S_28_10_14_13 > 14_R_27_16_12_15 > 16_R_18_19_14_17 > ZINC03607188-1103 $$$$ ZINC03607196 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.3710 1.5543 -0.8942 C 0 0 0 0 0 0 8.4969 2.8862 -0.9243 N 0 0 0 0 0 0 7.4001 3.6568 -0.7723 C 0 0 0 0 0 0 6.1431 3.0332 -0.5875 C 0 0 0 0 0 0 6.1615 1.6144 -0.5839 C 0 0 0 0 0 0 7.2618 0.8251 -0.7322 N 0 0 0 0 0 0 4.8534 1.2201 -0.4094 N 0 0 0 0 0 0 4.1446 2.3999 -0.2744 C 0 0 0 0 0 0 4.8488 3.4958 -0.3965 N 0 0 0 0 0 0 4.3832 -0.1964 -0.3220 C 0 0 2 0 0 0 4.9480 -0.6178 0.5119 H 0 0 0 0 0 0 4.6079 -0.9108 -1.6662 C 0 0 2 0 0 0 5.4722 -0.5183 -2.2027 H 0 0 0 0 0 0 3.3107 -0.6580 -2.4075 C 0 0 2 0 0 0 3.3683 0.3044 -2.9215 H 0 0 0 0 0 0 2.2880 -0.5986 -1.2609 C 0 0 1 0 0 0 1.9044 -1.5975 -1.0480 H 0 0 0 0 0 0 3.0022 -0.1608 -0.0993 O 0 0 0 0 0 0 1.1112 0.3439 -1.5314 C 0 0 0 0 0 0 0.6005 0.4067 -2.6480 O 0 0 0 0 0 0 0.7058 1.0938 -0.5058 N 0 0 0 0 0 0 -0.2673 2.1688 -0.5777 C 0 0 0 0 0 0 -0.4475 2.7754 0.8203 C 0 0 0 0 0 0 0.8267 2.9916 1.4063 O 0 0 0 0 0 0 3.0635 -1.7092 -3.3443 O 0 0 0 0 0 0 4.7576 -2.3086 -1.5289 O 0 0 0 0 0 0 7.5545 4.9828 -0.8016 N 0 0 0 0 0 0 9.2879 0.9941 -1.0189 H 0 0 0 0 0 0 3.0811 2.4358 -0.0792 H 0 0 0 0 0 0 1.2145 1.0150 0.3667 H 0 0 0 0 0 0 0.0969 2.9273 -1.2731 H 0 0 0 0 0 0 -1.2176 1.8019 -0.9697 H 0 0 0 0 0 0 -0.9986 3.7153 0.7593 H 0 0 0 0 0 0 -1.0244 2.1026 1.4571 H 0 0 0 0 0 0 0.7135 3.4531 2.2260 H 0 0 0 0 0 0 2.2597 -1.4973 -3.8044 H 0 0 0 0 0 0 4.2820 -2.6416 -2.2880 H 0 0 0 0 0 0 6.7347 5.5595 -0.6835 H 0 0 0 0 0 0 8.4720 5.3748 -0.9333 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC03607196 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_R_18_19_14_17 > -4.49463 > 7.81809e-05 > 1 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_R_18_19_14_17 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_R_18_19_14_17 > ZINC03607196-1104 $$$$ ZINC03607198 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.1470 3.0206 0.5247 C 0 0 0 0 0 0 -1.1578 2.5909 -0.2731 C 0 0 0 0 0 0 0.3167 2.8186 -0.0109 C 0 0 0 0 0 0 1.0290 1.5534 0.1077 N 0 0 0 0 0 0 1.4705 0.8183 -0.9210 C 0 0 0 0 0 0 1.3034 1.1484 -2.0932 O 0 0 0 0 0 0 2.2504 -0.4540 -0.5465 C 0 0 1 0 0 0 1.5965 -1.1033 0.0368 H 0 0 0 0 0 0 2.8492 -1.1937 -1.7533 C 0 0 1 0 0 0 2.1989 -1.1857 -2.6299 H 0 0 0 0 0 0 4.1408 -0.4398 -2.0100 C 0 0 1 0 0 0 3.9460 0.4073 -2.6720 H 0 0 0 0 0 0 4.5165 0.0654 -0.6006 C 0 0 2 0 0 0 5.3703 -0.4469 -0.1532 H 0 0 0 0 0 0 3.3890 -0.0546 0.2220 O 0 0 0 0 0 0 4.9200 1.4958 -0.6665 N 0 0 0 0 0 0 4.4513 2.5813 0.0440 C 0 0 0 0 0 0 5.0364 3.7208 -0.2228 N 0 0 0 0 0 0 5.9964 3.3815 -1.1679 C 0 0 0 0 0 0 5.9415 1.9907 -1.4441 C 0 0 0 0 0 0 6.7425 1.3024 -2.3096 N 0 0 0 0 0 0 7.6240 2.1169 -2.9028 C 0 0 0 0 0 0 7.7825 3.4357 -2.7422 N 0 0 0 0 0 0 6.9845 4.1009 -1.8811 C 0 0 0 0 0 0 7.1694 5.4155 -1.7396 N 0 0 0 0 0 0 5.1207 -1.3041 -2.5703 O 0 0 0 0 0 0 3.1699 -2.5417 -1.4508 O 0 0 0 0 0 0 -3.1810 2.8277 0.2775 H 0 0 0 0 0 0 -1.9432 3.5693 1.4327 H 0 0 0 0 0 0 -1.4020 2.0482 -1.1767 H 0 0 0 0 0 0 0.4530 3.3920 0.9067 H 0 0 0 0 0 0 0.7360 3.4180 -0.8220 H 0 0 0 0 0 0 1.2154 1.1996 1.0345 H 0 0 0 0 0 0 3.6560 2.5033 0.7724 H 0 0 0 0 0 0 8.3009 1.6527 -3.6077 H 0 0 0 0 0 0 6.5710 5.9145 -1.0978 H 0 0 0 0 0 0 7.8849 5.8794 -2.2744 H 0 0 0 0 0 0 5.8906 -0.7586 -2.7089 H 0 0 0 0 0 0 3.9826 -2.6848 -1.9332 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC03607198 > 7_R_15_5_9_8 > 9_R_27_7_11_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > -2.64372 > 7.24112e-05 > 1 > 7_R_15_5_9_8 > 9_R_27_7_11_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > 7_R_15_5_9_8 > 9_R_27_7_11_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > ZINC03607198-1105 $$$$ ZINC03607770 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.4642 1.2129 0.2611 C 0 0 0 0 0 0 1.2825 1.8747 -0.4645 C 0 0 0 0 0 0 -0.0229 1.0974 -0.2919 C 0 0 0 0 0 0 -0.0209 -0.1299 -0.2239 O 0 0 0 0 0 0 -1.1471 1.8120 -0.2236 N 0 0 0 0 0 0 -2.4809 1.2621 -0.0230 C 0 0 2 0 0 0 -2.4088 0.4394 0.6923 H 0 0 0 0 0 0 -3.0244 0.6564 -1.3379 C 0 0 0 0 0 0 -3.2026 1.6573 -2.3309 O 0 0 0 0 0 0 -3.3895 2.3449 0.6043 C 0 0 1 0 0 0 -4.4217 1.9904 0.6000 H 0 0 0 0 0 0 -3.0151 2.6580 2.0514 C 0 0 0 0 0 0 -2.2728 3.8126 2.3857 C 0 0 0 0 0 0 -1.9281 4.0765 3.7260 C 0 0 0 0 0 0 -2.3185 3.1933 4.7587 C 0 0 0 0 0 0 -3.0635 2.0402 4.4193 C 0 0 0 0 0 0 -3.4091 1.7754 3.0792 C 0 0 0 0 0 0 -1.9562 3.4699 6.1642 N 0 3 0 0 0 0 -2.3298 2.6790 7.0250 O 0 0 0 0 0 0 -1.2982 4.4770 6.4063 O 0 5 0 0 0 0 -3.3254 3.4815 -0.2368 O 0 0 0 0 0 0 2.6653 0.2176 -0.1378 H 0 0 0 0 0 0 3.3723 1.8047 0.1483 H 0 0 0 0 0 0 2.2632 1.1083 1.3279 H 0 0 0 0 0 0 1.4978 1.9508 -1.5305 H 0 0 0 0 0 0 1.1544 2.8921 -0.0934 H 0 0 0 0 0 0 -1.1137 2.8191 -0.2901 H 0 0 0 0 0 0 -2.3434 -0.1095 -1.7135 H 0 0 0 0 0 0 -3.9790 0.1600 -1.1578 H 0 0 0 0 0 0 -3.2891 1.2305 -3.1734 H 0 0 0 0 0 0 -1.9665 4.5053 1.6147 H 0 0 0 0 0 0 -1.3611 4.9659 3.9611 H 0 0 0 0 0 0 -3.3725 1.3517 5.1929 H 0 0 0 0 0 0 -3.9776 0.8871 2.8444 H 0 0 0 0 0 0 -3.3776 3.1346 -1.1287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 35 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03607770 > 6_R_5_10_8_7 > 10_R_21_6_12_11 > -6.89323 > 0.000137717 > 1 > 6_R_5_10_8_7 > 10_R_21_6_12_11 > 6_R_5_10_8_7 > 10_R_21_6_12_11 > ZINC03607770-1106 $$$$ ZINC03612439 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.4867 2.4670 -0.6347 C 0 0 0 0 0 0 1.2295 2.3749 -0.2984 N 0 0 0 0 0 0 1.1484 1.1726 0.3978 C 0 0 0 0 0 0 0.0307 0.5223 1.0249 C 0 0 0 0 0 0 -1.1448 0.8756 1.0882 O 0 0 0 0 0 0 0.3868 -0.6803 1.6349 N 0 0 0 0 0 0 -0.3905 -1.1390 2.0782 H 0 0 0 0 0 0 1.6726 -1.2002 1.6420 C 0 0 0 0 0 0 2.7013 -0.6144 1.0668 N 0 0 0 0 0 0 2.3902 0.5725 0.4533 C 0 0 0 0 0 0 3.2580 1.4015 -0.2290 N 0 0 0 0 0 0 4.6924 1.1613 -0.3669 C 0 0 0 0 0 0 5.3665 1.6842 -1.6649 C 0 0 1 0 0 0 5.7086 3.1965 -1.6763 C 0 0 0 0 0 0 7.0928 2.8693 -1.1279 C 0 0 0 0 0 0 6.9097 1.4746 -1.7266 C 0 0 1 0 0 0 7.2300 1.5224 -2.7706 H 0 0 0 0 0 0 7.5649 0.2753 -1.0482 C 0 0 0 0 0 0 8.9523 0.3174 -1.2988 O 0 0 0 0 0 0 4.6092 1.1323 -2.8940 C 0 0 0 0 0 0 3.6722 2.0704 -3.3850 O 0 0 0 0 0 0 1.8883 -2.3601 2.2646 N 0 0 0 0 0 0 2.8700 3.3050 -1.1999 H 0 0 0 0 0 0 5.1655 1.5886 0.5175 H 0 0 0 0 0 0 4.8566 0.0862 -0.2891 H 0 0 0 0 0 0 5.7512 3.6209 -2.6815 H 0 0 0 0 0 0 5.1124 3.8221 -1.0132 H 0 0 0 0 0 0 7.1395 2.8709 -0.0381 H 0 0 0 0 0 0 7.9099 3.4447 -1.5646 H 0 0 0 0 0 0 7.3959 0.2863 0.0294 H 0 0 0 0 0 0 7.1581 -0.6606 -1.4335 H 0 0 0 0 0 0 9.3720 -0.3939 -0.8388 H 0 0 0 0 0 0 5.2940 0.8959 -3.7092 H 0 0 0 0 0 0 4.0911 0.2002 -2.6613 H 0 0 0 0 0 0 3.2174 1.6915 -4.1232 H 0 0 0 0 0 0 1.1600 -2.8731 2.7353 H 0 0 0 0 0 0 2.8324 -2.7184 2.2653 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03612439 > 13_R_20_12_16_14 > 16_R_18_13_15_17 > -8.88137 > 0.000114702 > 1 > 13_R_20_12_16_14 > 16_R_18_13_15_17 > 13_R_20_12_16_14 > 16_R_18_13_15_17 > ZINC03612439-1107 $$$$ ZINC03614016 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.3618 4.0865 0.6980 C 0 0 0 0 0 0 -0.9827 3.3106 -0.5757 C 0 0 0 0 0 0 0.4988 3.4702 -0.9756 C 0 0 0 0 0 0 1.2081 2.1871 -0.5124 C 0 0 1 0 0 0 2.2739 1.6360 -1.4717 C 0 0 0 0 0 0 3.4348 1.1238 -0.5857 C 0 0 1 0 0 0 3.1983 1.7659 0.6612 O 0 0 0 0 0 0 2.0057 2.3579 0.7794 C 0 0 0 0 0 0 1.6286 3.0036 1.7550 O 0 0 0 0 0 0 3.4026 -0.3932 -0.3250 C 0 0 0 0 0 0 4.8220 1.5026 -1.1182 C 0 0 0 0 0 0 5.1115 1.6205 -2.4284 C 0 0 0 0 0 0 5.7576 1.7271 -0.1180 N 0 0 0 0 0 0 7.0665 2.1759 -0.3735 N 0 0 0 0 0 0 8.1654 1.4396 -0.1846 C 0 0 0 0 0 0 9.2968 1.8770 -0.2936 O 0 0 0 0 0 0 7.9218 0.1807 0.1275 N 0 0 0 0 0 0 0.0329 1.2391 -0.2775 C 0 0 0 0 0 0 0.1344 0.0221 -0.1382 O 0 0 0 0 0 0 -1.1164 1.9217 -0.3211 O 0 0 0 0 0 0 -1.9272 3.6745 -1.7328 C 0 0 0 0 0 0 -1.2249 5.1598 0.5643 H 0 0 0 0 0 0 -2.4064 3.9182 0.9619 H 0 0 0 0 0 0 -0.7666 3.7831 1.5577 H 0 0 0 0 0 0 0.9338 4.3721 -0.5412 H 0 0 0 0 0 0 0.5930 3.5749 -2.0569 H 0 0 0 0 0 0 1.8936 0.8506 -2.1267 H 0 0 0 0 0 0 2.6064 2.4498 -2.1157 H 0 0 0 0 0 0 3.4964 -0.9524 -1.2562 H 0 0 0 0 0 0 4.2237 -0.6989 0.3235 H 0 0 0 0 0 0 2.4842 -0.7149 0.1614 H 0 0 0 0 0 0 6.0986 1.8966 -2.7702 H 0 0 0 0 0 0 4.3714 1.4367 -3.1929 H 0 0 0 0 0 0 5.4454 1.7236 0.8485 H 0 0 0 0 0 0 7.1601 3.1517 -0.6202 H 0 0 0 0 0 0 6.9637 -0.1213 0.1190 H 0 0 0 0 0 0 8.7025 -0.4367 0.2674 H 0 0 0 0 0 0 -1.7116 3.0865 -2.6257 H 0 0 0 0 0 0 -2.9674 3.4858 -1.4650 H 0 0 0 0 0 0 -1.8401 4.7284 -1.9985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03614016 > 4_S_8_18_5_3 > 6_S_7_11_5_10 > -62.769 > 7.33904e-05 > 1 > 4_S_8_18_5_3 > 6_S_7_11_5_10 > 4_S_8_18_5_3 > 6_S_7_11_5_10 > ZINC03614016-1108 $$$$ ZINC03617881 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.1459 -1.9208 -0.4200 C 0 0 0 0 0 0 -1.7657 -1.3148 -0.6242 C 0 0 0 0 0 0 -1.3078 -1.1778 -1.7550 O 0 0 0 0 0 0 -1.0984 -0.9416 0.4724 N 0 0 0 0 0 0 0.2136 -0.3067 0.4441 C 0 0 0 0 0 0 0.0959 1.1777 0.0517 C 0 0 2 0 0 0 -0.4220 1.2868 -0.9020 H 0 0 0 0 0 0 1.4379 1.9070 0.0166 C 0 0 0 0 0 0 1.4132 2.7128 1.2210 N 0 0 0 0 0 0 0.1448 2.7086 1.7919 C 0 0 0 0 0 0 -0.2705 3.3371 2.7607 O 0 0 0 0 0 0 -0.6039 1.8713 1.0698 O 0 0 0 0 0 0 2.5492 3.4587 1.6748 C 0 0 0 0 0 0 3.5992 3.7493 0.7725 C 0 0 0 0 0 0 4.7351 4.4663 1.1929 C 0 0 0 0 0 0 4.8621 4.8993 2.5320 C 0 0 0 0 0 0 3.8150 4.6133 3.4393 C 0 0 0 0 0 0 2.6785 3.9000 3.0144 C 0 0 0 0 0 0 3.8730 5.0388 4.7229 F 0 0 0 0 0 0 5.9623 5.5769 2.9311 N 0 0 0 0 0 0 6.5653 6.5865 2.0715 C 0 0 0 0 0 0 6.7743 5.3138 4.4345 S 0 0 0 0 0 0 6.3956 6.4343 5.3023 O 0 0 0 0 0 0 6.5472 3.9102 4.7990 O 0 0 0 0 0 0 8.4118 5.4426 4.1761 O 0 0 0 0 0 0 -3.8078 -1.2082 0.0720 H 0 0 0 0 0 0 -3.5880 -2.1879 -1.3804 H 0 0 0 0 0 0 -3.0829 -2.8231 0.1879 H 0 0 0 0 0 0 -1.5484 -1.0448 1.3690 H 0 0 0 0 0 0 0.8582 -0.8323 -0.2634 H 0 0 0 0 0 0 0.6796 -0.4102 1.4247 H 0 0 0 0 0 0 2.2875 1.2229 -0.0021 H 0 0 0 0 0 0 1.4882 2.5533 -0.8606 H 0 0 0 0 0 0 3.5506 3.4345 -0.2590 H 0 0 0 0 0 0 5.5181 4.6640 0.4763 H 0 0 0 0 0 0 1.9177 3.6997 3.7530 H 0 0 0 0 0 0 7.0302 7.3664 2.6777 H 0 0 0 0 0 0 7.3411 6.1426 1.4478 H 0 0 0 0 0 0 5.8255 7.0695 1.4325 H 0 0 0 0 0 0 8.7666 4.5947 4.3809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 M END > ZINC03617881 > 6_R_12_8_5_7 > -71.5901 > 7.54844e-05 > 1 > 6_R_12_8_5_7 > 6_R_12_8_5_7 > ZINC03617881-1109 $$$$ ZINC03618186 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.2221 1.9155 -1.3119 C 0 0 0 0 0 0 2.0821 1.2367 -0.5754 C 0 0 0 0 0 0 0.9128 1.8674 -0.2994 C 0 0 0 0 0 0 -0.1412 1.2646 0.3711 N 0 0 0 0 0 0 -0.0255 -0.0716 0.7845 C 0 0 0 0 0 0 -0.9211 -0.6810 1.3642 O 0 0 0 0 0 0 1.1717 -0.7136 0.5049 N 0 0 0 0 0 0 1.2540 -1.6691 0.8013 H 0 0 0 0 0 0 2.2601 -0.1536 -0.1540 C 0 0 0 0 0 0 3.2687 -0.8358 -0.3374 O 0 0 0 0 0 0 -1.4284 2.0178 0.6364 C 0 0 2 0 0 0 -1.8559 1.6166 1.5574 H 0 0 0 0 0 0 -2.3649 1.9110 -0.5670 C 0 0 0 0 0 0 -2.1607 3.2481 -1.2502 C 0 0 2 0 0 0 -1.2505 3.2119 -1.8478 H 0 0 0 0 0 0 -1.9278 4.1623 -0.0398 C 0 0 1 0 0 0 -2.8624 4.3310 0.4950 H 0 0 0 0 0 0 -1.1124 3.3627 0.8213 O 0 0 0 0 0 0 -1.2096 5.4896 -0.3509 C 0 0 0 0 0 0 -1.9219 6.6141 0.1333 O 0 0 0 0 0 0 -3.1987 7.0793 -0.7717 P 0 0 0 0 0 0 -4.2735 6.0424 -0.5268 O 0 0 0 0 0 0 -3.3322 3.6624 -2.1492 C 0 0 0 0 0 0 -3.5125 2.7322 -3.2076 O 0 0 0 0 0 0 3.4481 1.3757 -2.2315 H 0 0 0 0 0 0 2.9757 2.9449 -1.5736 H 0 0 0 0 0 0 4.1168 1.9273 -0.6895 H 0 0 0 0 0 0 0.7988 2.8931 -0.6212 H 0 0 0 0 0 0 -2.1374 1.0544 -1.2007 H 0 0 0 0 0 0 -3.3890 1.8228 -0.2034 H 0 0 0 0 0 0 -0.2330 5.5054 0.1274 H 0 0 0 0 0 0 -1.0097 5.5889 -1.4176 H 0 0 0 0 0 0 -4.2559 3.7515 -1.5757 H 0 0 0 0 0 0 -3.1404 4.6447 -2.5805 H 0 0 0 0 0 0 -4.0795 3.1814 -3.8170 H 0 0 0 0 0 0 -3.5723 8.4555 -0.2753 O 0 5 0 0 0 0 -2.7148 7.0720 -2.2066 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M CHG 2 36 -1 37 -1 M END > ZINC03618186 > 11_S_18_4_13_12 > 14_S_16_23_13_15 > 16_R_18_19_14_17 > -106.336 > 7.28961e-05 > 1 > 11_S_18_4_13_12 > 14_S_16_23_13_15 > 16_R_18_19_14_17 > 11_S_18_4_13_12 > 14_S_16_23_13_15 > 16_R_18_19_14_17 > ZINC03618186-1110 $$$$ ZINC03619864 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.1108 -1.0813 -2.2780 C 0 0 0 0 0 0 -3.4112 -0.4175 -0.9288 C 0 0 1 0 0 0 -3.3028 0.6613 -1.0538 H 0 0 0 0 0 0 -4.8262 -0.7472 -0.4057 C 0 0 1 0 0 0 -4.9863 -1.8253 -0.4621 H 0 0 0 0 0 0 -5.0067 -0.2967 1.0548 C 0 0 1 0 0 0 -5.9160 -0.7454 1.4576 H 0 0 0 0 0 0 -3.8037 -0.7018 1.9420 C 0 0 2 0 0 0 -3.8733 -0.2108 2.9145 H 0 0 0 0 0 0 -2.4611 -0.3190 1.2792 C 0 0 1 0 0 0 -1.6336 -0.7350 1.8575 H 0 0 0 0 0 0 -2.4315 -0.8865 -0.0033 O 0 0 0 0 0 0 -2.2814 1.1189 1.2911 N 0 0 0 0 0 0 -1.2086 1.7524 0.7715 C 0 0 0 0 0 0 -0.0234 1.0746 0.4154 C 0 0 0 0 0 0 1.0511 1.7826 -0.1545 C 0 0 0 0 0 0 0.9721 3.1756 -0.3836 C 0 0 0 0 0 0 -0.2093 3.8626 0.0022 C 0 0 0 0 0 0 -1.2852 3.1424 0.5662 C 0 0 0 0 0 0 -0.3678 5.3156 -0.1356 N 0 3 0 0 0 0 -1.1791 5.7113 -0.9706 O 0 0 0 0 0 0 0.1432 6.0252 0.7276 O 0 5 0 0 0 0 2.1313 3.8701 -1.0478 C 0 0 0 0 0 0 1.9736 5.0052 -1.5413 O 0 0 0 0 0 0 -3.8145 -2.0905 2.1743 O 0 0 0 0 0 0 -5.2330 1.1009 1.0291 O 0 0 0 0 0 0 -5.8021 -0.0793 -1.1976 O 0 0 0 0 0 0 -3.7904 -0.7361 -3.0563 H 0 0 0 0 0 0 -2.0971 -0.8401 -2.6002 H 0 0 0 0 0 0 -3.1871 -2.1666 -2.2132 H 0 0 0 0 0 0 -3.1588 1.6351 1.2937 H 0 0 0 0 0 0 0.0795 0.0093 0.5520 H 0 0 0 0 0 0 1.9500 1.2553 -0.4414 H 0 0 0 0 0 0 -2.1745 3.6892 0.8418 H 0 0 0 0 0 0 -3.2950 -2.4686 1.4773 H 0 0 0 0 0 0 -5.7177 1.2155 0.2142 H 0 0 0 0 0 0 -5.6172 -0.2739 -2.1052 H 0 0 0 0 0 0 3.2191 3.2571 -1.1221 O 0 5 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 6 1 0 0 0 4 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 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 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 M CHG 3 20 1 22 -1 38 -1 M END > ZINC03619864 > 2_S_12_4_1_3 > 4_S_27_6_2_5 > 6_S_26_8_4_7 > 8_R_25_10_6_9 > 10_R_12_13_8_11 > -4.33884 > 0.000101289 > 1 > 2_S_12_4_1_3 > 4_S_27_6_2_5 > 6_S_26_8_4_7 > 8_R_25_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_S_27_6_2_5 > 6_S_26_8_4_7 > 8_R_25_10_6_9 > 10_R_12_13_8_11 > ZINC03619864-1111 $$$$ ZINC03621323 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -1.8933 1.6968 -2.0559 C 0 0 0 0 0 0 -1.0252 2.3071 -0.9679 C 0 0 0 0 0 0 -1.0350 3.7086 -0.8118 C 0 0 0 0 0 0 -0.2212 4.3248 0.1544 C 0 0 0 0 0 0 0.6156 3.5438 0.9700 C 0 0 0 0 0 0 0.6356 2.1408 0.8332 C 0 0 0 0 0 0 -0.2015 1.5148 -0.1240 C 0 0 0 0 0 0 -0.1394 0.1051 -0.2594 N 0 0 0 0 0 0 -1.1310 -0.7441 0.0464 C 0 0 0 0 0 0 -2.2544 -0.4004 0.4109 O 0 0 0 0 0 0 -0.8501 -2.2350 -0.0739 C 0 0 0 0 0 0 -2.0885 -4.4437 0.2999 C 0 0 0 0 0 0 -0.9720 -4.9970 1.2255 C 0 0 0 0 0 0 -0.9714 -4.2717 2.4487 O 0 0 0 0 0 0 -3.4786 -4.9190 0.8185 C 0 0 0 0 0 0 -3.5970 -6.3309 0.8042 O 0 0 0 0 0 0 -1.9056 -4.8906 -1.1754 C 0 0 0 0 0 0 -2.7030 -4.0681 -2.0181 O 0 0 0 0 0 0 1.5508 1.3278 1.7332 C 0 0 0 0 0 0 -2.8087 1.2911 -1.6254 H 0 0 0 0 0 0 -2.1762 2.4452 -2.7968 H 0 0 0 0 0 0 -1.3666 0.9008 -2.5812 H 0 0 0 0 0 0 -1.6637 4.3242 -1.4393 H 0 0 0 0 0 0 -0.2336 5.4000 0.2650 H 0 0 0 0 0 0 1.2412 4.0337 1.7026 H 0 0 0 0 0 0 0.7751 -0.2644 -0.4688 H 0 0 0 0 0 0 -0.5993 -2.4621 -1.1103 H 0 0 0 0 0 0 0.0037 -2.4897 0.5545 H 0 0 0 0 0 0 -1.1114 -6.0620 1.4221 H 0 0 0 0 0 0 0.0122 -4.9021 0.7640 H 0 0 0 0 0 0 -0.4780 -4.7611 3.1009 H 0 0 0 0 0 0 -3.6500 -4.5734 1.8400 H 0 0 0 0 0 0 -4.2827 -4.5035 0.2078 H 0 0 0 0 0 0 -4.4547 -6.5875 1.1239 H 0 0 0 0 0 0 -0.8647 -4.8078 -1.4918 H 0 0 0 0 0 0 -2.1787 -5.9393 -1.3093 H 0 0 0 0 0 0 -2.7839 -4.4826 -2.8725 H 0 0 0 0 0 0 2.2983 0.7987 1.1424 H 0 0 0 0 0 0 2.0789 1.9669 2.4419 H 0 0 0 0 0 0 0.9751 0.6024 2.3081 H 0 0 0 0 0 0 -2.0669 -2.9637 0.3565 N 0 3 0 0 0 0 -2.8189 -2.6206 -0.2269 H 0 0 0 0 0 0 -2.2416 -2.6868 1.3129 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 25 1 0 0 0 6 7 1 0 0 0 6 19 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 27 1 0 0 0 11 28 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 17 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC03621323 > 2.85605 > 6.21325e-05 > 1 > ZINC03621323-1112 $$$$ ZINC03623862 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.1166 -4.5701 4.0159 C 0 0 0 0 0 0 -5.0355 -3.9830 3.1171 C 0 0 0 0 0 0 -3.8864 -3.4160 3.5879 C 0 0 0 0 0 0 -2.8385 -2.8252 2.6959 C 0 0 0 0 0 0 -1.7904 -2.3430 3.1164 O 0 0 0 0 0 0 -3.1163 -2.8699 1.2376 C 0 0 0 0 0 0 -2.3823 -2.4404 0.0807 C 0 0 0 0 0 0 -3.1782 -2.7487 -0.9970 C 0 0 0 0 0 0 -4.2977 -3.3897 -0.5559 N 0 0 0 0 0 0 -4.2801 -3.4518 0.8221 C 0 0 0 0 0 0 -5.3201 -4.0471 1.6562 C 0 0 0 0 0 0 -6.3353 -4.5366 1.1616 O 0 0 0 0 0 0 -5.1923 -3.8654 -1.5775 C 0 0 0 0 0 0 -4.6458 -3.1496 -2.8386 C 0 0 2 0 0 0 -4.6459 -3.7882 -3.7233 H 0 0 0 0 0 0 -3.2018 -2.6741 -2.4805 C 0 0 1 0 0 0 -2.4449 -3.3422 -2.8977 H 0 0 0 0 0 0 -3.0437 -1.3589 -2.9915 O 0 0 0 0 0 0 -6.1775 -2.0829 -3.7953 H 0 0 0 0 0 0 -5.7885 -1.5522 -2.2473 H 0 0 0 0 0 0 -1.0044 -1.8142 0.0819 C 0 0 0 0 0 0 -1.0475 -0.3995 0.1971 O 0 0 0 0 0 0 -0.9443 0.3573 -0.8877 C 0 0 0 0 0 0 -0.9197 -0.0539 -2.0446 O 0 0 0 0 0 0 -0.8901 1.6665 -0.5086 N 0 0 0 0 0 0 -3.6345 -3.3606 4.9341 O 0 0 0 0 0 0 -3.0235 -4.5336 5.4537 C 0 0 0 0 0 0 -6.1997 -5.6457 3.8573 H 0 0 0 0 0 0 -5.9104 -4.3974 5.0720 H 0 0 0 0 0 0 -7.0846 -4.1189 3.7944 H 0 0 0 0 0 0 -6.2291 -3.6271 -1.3346 H 0 0 0 0 0 0 -5.0867 -4.9495 -1.6482 H 0 0 0 0 0 0 -2.1893 -1.0041 -2.7084 H 0 0 0 0 0 0 -0.4568 -2.1322 -0.8067 H 0 0 0 0 0 0 -0.4422 -2.2040 0.9303 H 0 0 0 0 0 0 -0.7567 2.3612 -1.2265 H 0 0 0 0 0 0 -0.8786 1.8698 0.4792 H 0 0 0 0 0 0 -3.6255 -5.4246 5.2707 H 0 0 0 0 0 0 -2.0343 -4.6870 5.0197 H 0 0 0 0 0 0 -2.8998 -4.4313 6.5320 H 0 0 0 0 0 0 -5.4509 -1.9437 -3.1128 N 0 3 0 0 0 0 -4.7205 -1.3098 -3.4474 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 11 1 0 0 0 2 3 2 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 7 21 1 0 0 0 8 16 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 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 19 41 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03623862 > 14_R_41_16_13_15 > 16_R_18_8_14_17 > -22.8451 > 0.000103445 > 1 > 14_R_41_16_13_15 > 16_R_18_8_14_17 > 14_R_41_16_13_15 > 16_R_18_8_14_17 > ZINC03623862-1113 $$$$ ZINC03625448 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.6176 -2.0543 0.3358 C 0 0 0 0 0 0 0.6558 -1.9025 0.6964 N 0 0 0 0 0 0 0.8276 -0.5250 0.6124 C 0 0 0 0 0 0 2.0136 0.3372 0.8733 C 0 0 0 0 0 0 3.1127 -0.0774 1.2330 O 0 0 0 0 0 0 1.7624 1.6471 0.6774 N 0 0 0 0 0 0 2.5236 2.2833 0.8362 H 0 0 0 0 0 0 0.5075 2.1507 0.2698 C 0 0 0 0 0 0 -0.5614 1.4401 0.0291 N 0 0 0 0 0 0 -0.3315 0.0925 0.2200 C 0 0 0 0 0 0 -1.2763 -0.9137 0.0515 N 0 0 0 0 0 0 -2.7063 -0.7530 -0.3528 C 0 0 2 0 0 0 -2.6789 -0.0837 -1.2144 H 0 0 0 0 0 0 -3.5271 -0.2181 0.8289 C 0 0 2 0 0 0 -2.8972 0.0605 1.6760 H 0 0 0 0 0 0 -4.4592 -1.3817 1.1594 C 0 0 2 0 0 0 -4.0062 -2.0055 1.9322 H 0 0 0 0 0 0 -4.5299 -2.1551 -0.1648 C 0 0 1 0 0 0 -5.2303 -1.6641 -0.8442 H 0 0 0 0 0 0 -3.2106 -2.0167 -0.6730 O 0 0 0 0 0 0 -4.8520 -3.6516 -0.0002 C 0 0 0 0 0 0 -5.3430 -4.1864 -1.2136 O 0 0 0 0 0 0 -5.7286 -0.8881 1.5872 O 0 0 0 0 0 0 -4.3405 0.8743 0.4637 O 0 0 0 0 0 0 0.5072 3.6668 0.1293 C 0 0 0 0 0 0 1.6963 4.4458 -0.3948 C 0 0 0 0 0 0 1.2865 4.5804 1.0534 C 0 0 0 0 0 0 -1.0892 -3.0248 0.2857 H 0 0 0 0 0 0 -3.9703 -4.2020 0.3310 H 0 0 0 0 0 0 -5.6232 -3.7916 0.7578 H 0 0 0 0 0 0 -5.3185 -5.1305 -1.1718 H 0 0 0 0 0 0 -6.3455 -1.6057 1.6044 H 0 0 0 0 0 0 -5.1825 0.6426 0.8555 H 0 0 0 0 0 0 -0.4790 4.0105 -0.1807 H 0 0 0 0 0 0 2.6172 3.9084 -0.6135 H 0 0 0 0 0 0 1.4873 5.2851 -1.0555 H 0 0 0 0 0 0 0.8052 5.5092 1.3541 H 0 0 0 0 0 0 1.9325 4.1340 1.8069 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC03625448 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 41.4208 > 0.000168593 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625448-1114 $$$$ ZINC03625448 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.9366 -2.2155 -0.9652 C 0 0 0 0 0 0 0.3850 -2.3270 -0.7892 N 0 0 0 0 0 0 0.7522 -1.0546 -0.3518 C 0 0 0 0 0 0 2.0789 -0.4561 0.0294 C 0 0 0 0 0 0 3.1006 -1.1379 -0.0265 O 0 0 0 0 0 0 2.0734 0.8936 0.4472 N 0 0 0 0 0 0 -1.1523 1.6080 0.1948 H 0 0 0 0 0 0 0.9473 1.5572 0.4791 C 0 0 0 0 0 0 -0.3005 1.0523 0.1295 N 0 0 0 0 0 0 -0.3505 -0.2653 -0.2795 C 0 0 0 0 0 0 -1.4545 -1.0099 -0.6536 N 0 0 0 0 0 0 -2.8607 -0.5227 -0.7398 C 0 0 2 0 0 0 -2.8680 0.1330 -1.6119 H 0 0 0 0 0 0 -3.2532 0.1526 0.5810 C 0 0 2 0 0 0 -2.5498 -0.0983 1.3781 H 0 0 0 0 0 0 -4.6119 -0.4675 0.8647 C 0 0 2 0 0 0 -4.8592 -0.4738 1.9277 H 0 0 0 0 0 0 -4.4888 -1.8728 0.2641 C 0 0 1 0 0 0 -5.4686 -2.2774 0.0039 H 0 0 0 0 0 0 -3.7196 -1.6132 -0.9126 O 0 0 0 0 0 0 -3.7511 -2.8699 1.1856 C 0 0 0 0 0 0 -3.8190 -4.1685 0.6327 O 0 0 0 0 0 0 -5.6042 0.2574 0.1512 O 0 0 0 0 0 0 -3.4138 1.5462 0.4511 O 0 0 0 0 0 0 0.9252 3.0066 0.9348 C 0 0 0 0 0 0 -0.2185 3.5867 1.7406 C 0 0 0 0 0 0 0.0051 4.0383 0.3168 C 0 0 0 0 0 0 -1.5477 -3.0346 -1.3180 H 0 0 0 0 0 0 -2.7112 -2.5892 1.3518 H 0 0 0 0 0 0 -4.2340 -2.8961 2.1635 H 0 0 0 0 0 0 -3.3611 -4.7762 1.1953 H 0 0 0 0 0 0 -5.5570 -0.0417 -0.7497 H 0 0 0 0 0 0 -4.3573 1.6512 0.3225 H 0 0 0 0 0 0 1.9296 3.3375 1.1967 H 0 0 0 0 0 0 -1.0861 2.9603 1.9399 H 0 0 0 0 0 0 0.0373 4.2849 2.5349 H 0 0 0 0 0 0 0.4101 5.0366 0.1639 H 0 0 0 0 0 0 -0.7110 3.7119 -0.4348 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC03625448 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 35.6955 > 8.16723e-05 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625448-1115 $$$$ ZINC03625448 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.4383 -2.1351 -0.2565 C 0 0 0 0 0 0 0.8837 -2.0489 -0.0843 N 0 0 0 0 0 0 1.0467 -0.6744 -0.0556 C 0 0 0 0 0 0 2.1810 0.1421 0.0865 C 0 0 0 0 0 0 3.4068 -0.4275 0.2315 O 0 0 0 0 0 0 2.0300 1.4798 0.0773 N 0 0 0 0 0 0 3.2893 -1.3666 0.1967 H 0 0 0 0 0 0 0.8076 2.0000 -0.0652 C 0 0 0 0 0 0 -0.3541 1.3597 -0.2199 N 0 0 0 0 0 0 -0.1858 0.0120 -0.2040 C 0 0 0 0 0 0 -1.1405 -0.9829 -0.3092 N 0 0 0 0 0 0 -2.6060 -0.7893 -0.5011 C 0 0 2 0 0 0 -2.6954 -0.2532 -1.4485 H 0 0 0 0 0 0 -3.2278 -0.0424 0.6919 C 0 0 2 0 0 0 -2.4828 0.2783 1.4219 H 0 0 0 0 0 0 -4.1988 -1.0677 1.2785 C 0 0 2 0 0 0 -3.7040 -1.6158 2.0823 H 0 0 0 0 0 0 -4.4652 -2.0065 0.0931 C 0 0 1 0 0 0 -5.1929 -1.5548 -0.5849 H 0 0 0 0 0 0 -3.1950 -2.0544 -0.5412 O 0 0 0 0 0 0 -4.8785 -3.4314 0.5013 C 0 0 0 0 0 0 -5.4591 -4.1031 -0.5988 O 0 0 0 0 0 0 -5.3767 -0.4197 1.7630 O 0 0 0 0 0 0 -4.0012 1.0602 0.2804 O 0 0 0 0 0 0 0.7331 3.4944 -0.0824 C 0 0 0 0 0 0 1.2717 4.3038 1.0790 C 0 0 0 0 0 0 -0.2121 4.2303 0.8450 C 0 0 0 0 0 0 -0.9280 -3.0957 -0.3442 H 0 0 0 0 0 0 -4.0232 -3.9908 0.8826 H 0 0 0 0 0 0 -5.6226 -3.3941 1.2976 H 0 0 0 0 0 0 -5.5919 -5.0128 -0.3779 H 0 0 0 0 0 0 -6.0109 -1.0756 2.0149 H 0 0 0 0 0 0 -4.7994 0.9577 0.7981 H 0 0 0 0 0 0 0.8732 3.8867 -1.0876 H 0 0 0 0 0 0 1.6807 3.7504 1.9222 H 0 0 0 0 0 0 1.7797 5.2354 0.8414 H 0 0 0 0 0 0 -0.7102 5.1117 0.4480 H 0 0 0 0 0 0 -0.8055 3.6281 1.5304 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC03625448 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -21.907 > 0.000126408 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625448-1116 $$$$ ZINC03625484 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0362 5.5971 1.9256 C 0 0 0 0 0 0 0.7657 4.3051 1.6872 C 0 0 0 0 0 0 0.5737 3.7098 0.3086 C 0 0 1 0 0 0 0.6895 4.4942 -0.4413 H 0 0 0 0 0 0 1.5850 2.6855 0.0369 N 0 0 0 0 0 0 1.2151 1.3717 0.2880 C 0 0 0 0 0 0 -0.0655 0.9317 0.4433 C 0 0 0 0 0 0 -0.0597 -0.4409 0.6845 N 0 0 0 0 0 0 1.2391 -0.7475 0.6659 C 0 0 0 0 0 0 2.0680 0.2847 0.4181 N 0 0 0 0 0 0 3.5625 0.2900 0.3816 C 0 0 2 0 0 0 3.8786 0.6754 1.3525 H 0 0 0 0 0 0 4.0849 1.0841 -0.8169 C 0 0 2 0 0 0 3.3580 1.0682 -1.6319 H 0 0 0 0 0 0 5.3529 0.3065 -1.2019 C 0 0 2 0 0 0 5.3207 0.0587 -2.2644 H 0 0 0 0 0 0 5.3254 -0.9657 -0.3268 C 0 0 1 0 0 0 6.0116 -0.8527 0.5155 H 0 0 0 0 0 0 3.9998 -1.0121 0.1775 O 0 0 0 0 0 0 5.6101 -2.2654 -1.1018 C 0 0 0 0 0 0 6.0481 -3.2747 -0.2136 O 0 0 0 0 0 0 6.5173 1.0903 -0.9263 O 0 0 0 0 0 0 4.4780 2.3982 -0.4725 O 0 0 0 0 0 0 -1.1991 1.8917 0.3314 C 0 0 0 0 0 0 -2.3854 1.5715 0.3434 O 0 0 0 0 0 0 -0.8009 3.1717 0.1878 N 0 0 0 0 0 0 1.1360 6.3104 1.1205 H 0 0 0 0 0 0 1.1631 5.9591 2.9354 H 0 0 0 0 0 0 0.6757 3.6216 2.5205 H 0 0 0 0 0 0 2.5706 2.9550 -0.0465 H 0 0 0 0 0 0 1.5997 -1.7507 0.8414 H 0 0 0 0 0 0 4.7241 -2.5917 -1.6485 H 0 0 0 0 0 0 6.4024 -2.1062 -1.8343 H 0 0 0 0 0 0 5.9760 -4.1162 -0.6391 H 0 0 0 0 0 0 7.2804 0.5333 -1.0004 H 0 0 0 0 0 0 5.4368 2.3232 -0.5076 H 0 0 0 0 0 0 -1.5485 3.8365 0.0790 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 37 1 0 0 0 M END > ZINC03625484 > 3_S_26_5_2_4 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 40.7219 > 6.31532e-05 > 1 > 3_S_26_5_2_4 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 3_S_26_5_2_4 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC03625484-1117 $$$$ ZINC03625493 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.0164 7.6602 3.6686 C 0 0 0 0 0 0 4.2619 6.9580 2.3412 C 0 0 0 0 0 0 5.1288 7.3596 1.5670 O 0 0 0 0 0 0 3.3911 5.7365 2.0248 C 0 0 0 0 0 0 3.5743 5.1564 0.6038 C 0 0 1 0 0 0 4.6348 4.9684 0.4253 H 0 0 0 0 0 0 2.8823 3.8641 0.4844 N 0 0 0 0 0 0 1.6009 3.9070 -0.0514 C 0 0 0 0 0 0 1.0788 4.9461 -0.7631 C 0 0 0 0 0 0 -0.2279 4.6411 -1.1394 N 0 0 0 0 0 0 -0.4204 3.4246 -0.6266 C 0 0 0 0 0 0 0.6450 2.9035 0.0125 N 0 0 0 0 0 0 0.7729 1.5878 0.7093 C 0 0 2 0 0 0 0.7452 1.8419 1.7696 H 0 0 0 0 0 0 2.0495 0.8677 0.2494 C 0 0 2 0 0 0 2.4776 1.3500 -0.6319 H 0 0 0 0 0 0 1.5295 -0.5181 -0.1052 C 0 0 2 0 0 0 2.1394 -1.0171 -0.8603 H 0 0 0 0 0 0 0.0928 -0.2531 -0.5665 C 0 0 1 0 0 0 -0.5301 -1.1412 -0.4446 H 0 0 0 0 0 0 -0.3046 0.7705 0.3490 O 0 0 0 0 0 0 -0.0003 0.2377 -2.0291 C 0 0 0 0 0 0 -1.3558 0.3062 -2.4234 O 0 0 0 0 0 0 1.4896 -1.3110 1.0743 O 0 0 0 0 0 0 3.0007 0.7268 1.2813 O 0 0 0 0 0 0 1.9104 6.1504 -1.0417 C 0 0 0 0 0 0 1.5667 7.0782 -1.7693 O 0 0 0 0 0 0 3.1129 6.1141 -0.4341 N 0 0 0 0 0 0 4.0952 6.9532 4.4939 H 0 0 0 0 0 0 4.7516 8.4510 3.8184 H 0 0 0 0 0 0 3.0221 8.1062 3.6814 H 0 0 0 0 0 0 2.3462 6.0016 2.1875 H 0 0 0 0 0 0 3.6351 4.9717 2.7620 H 0 0 0 0 0 0 3.2514 3.0519 0.9809 H 0 0 0 0 0 0 -1.3544 2.8904 -0.7306 H 0 0 0 0 0 0 0.4830 1.2032 -2.1761 H 0 0 0 0 0 0 0.5037 -0.4702 -2.6884 H 0 0 0 0 0 0 -1.4113 0.6684 -3.2959 H 0 0 0 0 0 0 0.7162 -1.0311 1.5509 H 0 0 0 0 0 0 2.8389 -0.1593 1.6066 H 0 0 0 0 0 0 3.7212 6.8949 -0.6323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 41 1 0 0 0 M END > ZINC03625493 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 43.8072 > 9.69607e-05 > 1 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC03625493-1118 $$$$ ZINC03626352 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.7319 2.0825 4.5058 C 0 0 0 0 0 0 0.5257 2.7275 3.8465 C 0 0 0 0 0 0 0.2629 2.6785 2.5245 C 0 0 0 0 0 0 -0.8536 3.2849 1.9520 N 0 0 0 0 0 0 -1.7497 3.9862 2.7903 C 0 0 0 0 0 0 -2.7498 4.5518 2.3483 O 0 0 0 0 0 0 -1.4768 4.0289 4.1332 N 0 0 0 0 0 0 -0.4214 3.4519 4.6627 C 0 0 0 0 0 0 -0.2593 3.5638 5.9870 N 0 0 0 0 0 0 -1.0585 3.2056 0.4818 C 0 0 2 0 0 0 -1.9530 3.7755 0.2311 H 0 0 0 0 0 0 -1.3351 1.7768 -0.0171 C 0 0 0 0 0 0 -0.0385 1.0716 -0.3465 C 0 0 0 0 0 0 1.1426 1.6965 -0.5146 C 0 0 0 0 0 0 1.2711 3.0682 -0.3833 O 0 0 0 0 0 0 0.0827 3.8487 -0.3440 C 0 0 2 0 0 0 -0.2601 3.9304 -1.3766 H 0 0 0 0 0 0 0.4686 5.2546 0.1343 C 0 0 0 0 0 0 2.6792 0.7163 -0.3647 P 0 0 0 0 0 0 2.3056 -0.5527 0.3793 O 0 0 0 0 0 0 1.4190 1.3256 5.2237 H 0 0 0 0 0 0 2.3590 1.5927 3.7562 H 0 0 0 0 0 0 2.3423 2.8318 5.0080 H 0 0 0 0 0 0 0.9824 2.1388 1.9352 H 0 0 0 0 0 0 -0.9443 4.0812 6.5108 H 0 0 0 0 0 0 0.5446 3.1359 6.4179 H 0 0 0 0 0 0 -1.9406 1.7922 -0.9227 H 0 0 0 0 0 0 -1.8829 1.2044 0.7312 H 0 0 0 0 0 0 -0.0216 -0.0096 -0.3254 H 0 0 0 0 0 0 1.1992 5.6974 -0.5420 H 0 0 0 0 0 0 -0.4007 5.9095 0.1791 H 0 0 0 0 0 0 0.9225 5.2195 1.1245 H 0 0 0 0 0 0 3.1877 0.4158 -1.7590 O 0 5 0 0 0 0 3.6644 1.5392 0.4427 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 2 33 -1 34 -1 M END > ZINC03626352 > 10_R_4_16_12_11 > 16_R_15_10_18_17 > -38.3972 > 0.000101649 > 1 > 10_R_4_16_12_11 > 16_R_15_10_18_17 > 10_R_4_16_12_11 > 16_R_15_10_18_17 > ZINC03626352-1119 $$$$ ZINC03626354 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.0216 -1.4247 4.1574 C 0 0 0 0 0 0 2.6170 -1.5834 2.7704 C 0 0 0 0 0 0 2.2560 -0.8503 1.6985 C 0 0 0 0 0 0 2.8227 -1.0279 0.4428 N 0 0 0 0 0 0 3.8132 -2.0149 0.2647 C 0 0 0 0 0 0 4.3395 -2.2193 -0.8297 O 0 0 0 0 0 0 4.1809 -2.7551 1.3601 N 0 0 0 0 0 0 3.6398 -2.5811 2.5466 C 0 0 0 0 0 0 4.0740 -3.3677 3.5396 N 0 0 0 0 0 0 2.3073 -0.1990 -0.6650 C 0 0 2 0 0 0 2.9256 -0.3375 -1.5516 H 0 0 0 0 0 0 2.3917 1.2773 -0.3205 C 0 0 0 0 0 0 1.2911 1.9920 -0.0371 C 0 0 0 0 0 0 -0.0996 1.3740 0.0005 C 0 0 1 0 0 0 -0.6591 1.7576 -0.8499 H 0 0 0 0 0 0 -0.0541 -0.0667 -0.0848 O 0 0 0 0 0 0 0.8492 -0.5692 -1.0572 C 0 0 2 0 0 0 0.6112 -0.0944 -2.0107 H 0 0 0 0 0 0 0.5928 -2.0736 -1.2048 C 0 0 0 0 0 0 -0.9335 2.0139 1.5481 P 0 0 0 0 0 0 -0.1703 1.4392 2.7298 O 0 0 0 0 0 0 1.5322 -2.3450 4.4728 H 0 0 0 0 0 0 2.7902 -1.1512 4.8785 H 0 0 0 0 0 0 1.2687 -0.6320 4.1524 H 0 0 0 0 0 0 1.4910 -0.1061 1.8441 H 0 0 0 0 0 0 3.6587 -3.2714 4.4520 H 0 0 0 0 0 0 4.7733 -4.0588 3.3293 H 0 0 0 0 0 0 3.3664 1.7358 -0.2868 H 0 0 0 0 0 0 1.3422 3.0340 0.2478 H 0 0 0 0 0 0 -0.4242 -2.2500 -1.5530 H 0 0 0 0 0 0 1.2848 -2.5213 -1.9167 H 0 0 0 0 0 0 0.7035 -2.5856 -0.2495 H 0 0 0 0 0 0 -0.8040 3.5235 1.4710 O 0 5 0 0 0 0 -2.3757 1.5532 1.5016 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 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 17 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 33 -1 34 -1 M END > ZINC03626354 > 10_R_4_17_12_11 > 14_S_20_16_13_15 > 17_R_16_10_19_18 > -27.6017 > 0.000147899 > 1 > 10_R_4_17_12_11 > 14_S_20_16_13_15 > 17_R_16_10_19_18 > 10_R_4_17_12_11 > 14_S_20_16_13_15 > 17_R_16_10_19_18 > ZINC03626354-1120 $$$$ ZINC03626532 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.8192 0.6601 -1.2181 C 0 0 0 0 0 0 -2.9850 1.2847 -0.4649 C 0 0 0 0 0 0 -2.9608 2.5486 0.0126 C 0 0 0 0 0 0 -1.7666 3.4788 -0.2146 C 0 0 2 0 0 0 -0.9404 3.0093 -1.4291 C 0 0 0 0 0 0 -0.5297 1.5323 -1.2279 C 0 0 1 0 0 0 0.2979 1.4119 0.0871 C 0 0 0 0 0 0 -0.8554 3.4172 1.0316 C 0 0 0 0 0 0 0.3101 1.8158 2.5649 C 0 0 0 0 0 0 -0.6792 1.8268 3.7598 C 0 0 0 0 0 0 -2.0176 1.1610 3.4289 C 0 0 0 0 0 0 -3.0100 1.5446 4.0655 O 0 0 0 0 0 0 0.3605 1.0473 -2.3442 N 0 3 0 0 0 0 0.7343 -0.1181 -2.2963 O 0 0 0 0 0 0 0.6981 1.8419 -3.2133 O 0 5 0 0 0 0 -2.2737 4.8738 -0.4859 N 0 3 0 0 0 0 -1.7383 5.8011 0.1135 O 0 0 0 0 0 0 -3.1144 5.0203 -1.3663 O 0 5 0 0 0 0 -3.9330 3.1183 0.7992 O 0 0 0 0 0 0 -4.9238 2.2636 1.3707 C 0 0 0 0 0 0 -5.4975 2.9474 2.6165 C 0 0 0 0 0 0 -6.4947 3.8836 2.2488 O 0 0 0 0 0 0 -2.1571 0.4821 -2.2404 H 0 0 0 0 0 0 -1.6112 -0.3228 -0.7917 H 0 0 0 0 0 0 -3.8292 0.6311 -0.2955 H 0 0 0 0 0 0 -0.0665 3.6507 -1.5534 H 0 0 0 0 0 0 -1.5246 3.1112 -2.3459 H 0 0 0 0 0 0 0.4916 0.3588 0.3008 H 0 0 0 0 0 0 1.2722 1.8850 -0.0466 H 0 0 0 0 0 0 -0.0012 4.0876 0.9262 H 0 0 0 0 0 0 -1.4203 3.7620 1.9000 H 0 0 0 0 0 0 0.7886 0.8351 2.5561 H 0 0 0 0 0 0 1.1037 2.5489 2.7105 H 0 0 0 0 0 0 -0.2454 1.3267 4.6259 H 0 0 0 0 0 0 -0.8870 2.8511 4.0707 H 0 0 0 0 0 0 -5.7039 2.0215 0.6477 H 0 0 0 0 0 0 -4.4819 1.3244 1.7049 H 0 0 0 0 0 0 -5.9490 2.1976 3.2678 H 0 0 0 0 0 0 -4.7060 3.4267 3.1943 H 0 0 0 0 0 0 -6.8007 4.3076 3.0360 H 0 0 0 0 0 0 -0.3735 2.0286 1.2610 N 0 3 2 0 0 0 -1.2116 1.4400 1.4329 H 0 0 0 0 0 0 -2.0434 0.4593 2.3908 O 0 5 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 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 41 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 M CHG 6 13 1 15 -1 16 1 18 -1 41 1 43 -1 M END > ZINC03626532 > 4_S_16_3_8_5 > 6_R_13_7_5_1 > 41_R_8_7_9_42 > -76.2775 > 8.21186e-05 > 1 > 4_S_16_3_8_5 > 6_R_13_7_5_1 > 41_R_8_7_9_42 > 4_S_16_3_8_5 > 6_R_13_7_5_1 > 41_R_8_7_9_42 > ZINC03626532-1121 $$$$ ZINC03626641 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2408 -2.4896 0.9437 C 0 0 0 0 0 0 -1.0002 -2.0044 0.8131 N 0 0 0 0 0 0 -1.1689 -0.7605 0.3185 C 0 0 0 0 0 0 -0.0339 0.0001 -0.0472 C 0 0 0 0 0 0 1.2159 -0.6470 0.1456 C 0 0 0 0 0 0 1.4029 -1.9016 0.6486 N 0 0 0 0 0 0 2.1593 0.2700 -0.2796 N 0 0 0 0 0 0 1.4405 1.3779 -0.6780 C 0 0 0 0 0 0 0.1405 1.2772 -0.5633 N 0 0 0 0 0 0 3.6064 0.1363 -0.2883 C 0 0 0 0 0 0 4.1900 0.2519 -1.7023 C 0 0 0 0 0 0 5.5821 0.4665 -1.5895 O 0 0 0 0 0 0 6.1744 0.7751 -2.8548 C 0 0 0 0 0 0 7.6522 1.1244 -2.6898 C 0 0 0 0 0 0 8.3598 1.6279 -4.2717 P 0 0 0 0 0 0 8.1718 0.4514 -5.2069 O 0 0 0 0 0 0 -2.4154 -0.2972 0.1953 N 0 0 0 0 0 0 0.3173 -3.4927 1.3391 H 0 0 0 0 0 0 1.9238 2.2685 -1.0610 H 0 0 0 0 0 0 4.0179 0.9230 0.3449 H 0 0 0 0 0 0 3.8971 -0.8134 0.1620 H 0 0 0 0 0 0 3.9867 -0.6474 -2.2855 H 0 0 0 0 0 0 3.7404 1.0940 -2.2303 H 0 0 0 0 0 0 6.0694 -0.0691 -3.5382 H 0 0 0 0 0 0 5.6646 1.6236 -3.3143 H 0 0 0 0 0 0 7.7717 1.9379 -1.9794 H 0 0 0 0 0 0 8.2034 0.2714 -2.3035 H 0 0 0 0 0 0 -2.5324 0.6252 -0.1980 H 0 0 0 0 0 0 -3.1930 -0.8857 0.4390 H 0 0 0 0 0 0 7.5763 2.8506 -4.7044 O 0 5 0 0 0 0 9.8164 1.9322 -3.9919 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC03626641 > -40.8265 > 0.000119817 > 1 > ZINC03626641-1122 $$$$ ZINC03626650 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.4590 6.9065 4.7178 C 0 0 0 0 0 0 -0.3265 6.4481 3.2609 C 0 0 0 0 0 0 0.2485 5.0301 3.1319 C 0 0 0 0 0 0 0.3640 4.5906 1.6588 C 0 0 0 0 0 0 0.9632 3.2043 1.4430 C 0 0 0 0 0 0 0.9828 2.3242 2.4098 N 0 0 0 0 0 0 1.6020 1.0936 2.1965 C 0 0 0 0 0 0 2.0471 0.7332 0.9752 C 0 0 0 0 0 0 1.9062 1.6099 -0.2593 C 0 0 1 0 0 0 1.4592 2.9481 0.1500 N 0 0 0 0 0 0 1.2924 3.8908 -0.9255 O 0 0 0 0 0 0 0.0044 3.7826 -1.5664 C 0 0 0 0 0 0 -0.7081 5.3928 -2.0933 P 0 0 0 0 0 0 0.2298 5.9760 -3.1287 O 0 0 0 0 0 0 3.2622 1.5292 -0.7999 N 0 0 0 0 0 0 3.8426 0.5390 -0.2107 C 0 0 0 0 0 0 3.1125 -0.0871 0.7708 N 0 0 0 0 0 0 1.0210 1.0070 -1.1732 O 0 0 0 0 0 0 1.8716 0.4246 3.3703 N 0 0 0 0 0 0 0.5108 6.9151 5.2148 H 0 0 0 0 0 0 -0.8705 7.9147 4.7655 H 0 0 0 0 0 0 -1.1229 6.2464 5.2758 H 0 0 0 0 0 0 0.3059 7.1459 2.7094 H 0 0 0 0 0 0 -1.3010 6.4868 2.7701 H 0 0 0 0 0 0 -0.3900 4.3295 3.6705 H 0 0 0 0 0 0 1.2327 4.9880 3.5988 H 0 0 0 0 0 0 0.9560 5.3234 1.1073 H 0 0 0 0 0 0 -0.6220 4.6100 1.1932 H 0 0 0 0 0 0 0.0907 3.1659 -2.4579 H 0 0 0 0 0 0 -0.7392 3.3237 -0.9173 H 0 0 0 0 0 0 4.8609 0.1969 -0.3997 H 0 0 0 0 0 0 3.5076 -0.5321 1.5764 H 0 0 0 0 0 0 0.5177 1.7603 -1.4809 H 0 0 0 0 0 0 1.6483 -0.5573 3.3399 H 0 0 0 0 0 0 1.4339 0.8813 4.1573 H 0 0 0 0 0 0 -2.0625 5.0323 -2.6680 O 0 5 0 0 0 0 -0.8187 6.2403 -0.8420 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 2 36 -1 37 -1 M END > ZINC03626650 > 9_S_18_10_15_8 > 37.4765 > 9.83939e-05 > 1 > 9_S_18_10_15_8 > 9_S_18_10_15_8 > ZINC03626650-1123 $$$$ ZINC03626670 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.1176 4.5297 6.4151 C 0 0 0 0 0 0 2.1834 3.2064 5.6866 C 0 0 0 0 0 0 3.2157 2.4132 6.0013 N 0 0 0 0 0 0 3.3301 1.2157 5.3868 C 0 0 0 0 0 0 2.3629 0.8308 4.4319 C 0 0 0 0 0 0 1.3275 1.7714 4.2023 C 0 0 0 0 0 0 1.1954 2.9868 4.8159 N 0 0 0 0 0 0 0.5144 1.1899 3.2494 N 0 0 0 0 0 0 1.0952 -0.0396 2.9746 C 0 0 0 0 0 0 2.1950 -0.2952 3.6467 N 0 0 0 0 0 0 -0.6912 1.7836 2.6825 C 0 0 0 0 0 0 -1.4168 0.9300 1.6204 C 0 0 1 0 0 0 -1.7155 0.0093 2.1198 H 0 0 0 0 0 0 -2.6677 1.6408 1.0676 C 0 0 0 0 0 0 -2.1858 2.7328 0.3105 O 0 0 0 0 0 0 -0.5076 0.6740 0.5442 O 0 0 0 0 0 0 -0.9476 -0.2458 -0.4750 C 0 0 0 0 0 0 -1.6600 -1.8483 0.1077 P 0 0 0 0 0 0 -3.0444 -1.5083 0.6202 O 0 0 0 0 0 0 4.3625 0.4310 5.7090 N 0 0 0 0 0 0 1.9829 5.3441 5.7033 H 0 0 0 0 0 0 1.2739 4.5317 7.1048 H 0 0 0 0 0 0 3.0290 4.7183 6.9826 H 0 0 0 0 0 0 0.6857 -0.7426 2.2562 H 0 0 0 0 0 0 -0.4092 2.7455 2.2553 H 0 0 0 0 0 0 -1.3740 1.9957 3.5045 H 0 0 0 0 0 0 -3.2501 0.9780 0.4277 H 0 0 0 0 0 0 -3.3267 1.9736 1.8683 H 0 0 0 0 0 0 -1.4553 2.3125 -0.1418 H 0 0 0 0 0 0 -0.0833 -0.4816 -1.0912 H 0 0 0 0 0 0 -1.6660 0.2285 -1.1393 H 0 0 0 0 0 0 4.4109 -0.4611 5.2347 H 0 0 0 0 0 0 5.0317 0.7236 6.3971 H 0 0 0 0 0 0 -1.6800 -2.7579 -1.0993 O 0 5 0 0 0 0 -0.7398 -2.3314 1.2085 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 2 34 -1 35 -1 M END > ZINC03626670 > 12_S_16_14_11_13 > -40.4424 > 0.000109859 > 1 > 12_S_16_14_11_13 > 12_S_16_14_11_13 > ZINC03626670-1124 $$$$ ZINC03626986 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 1.8930 -4.0744 -2.6014 C 0 0 0 0 0 0 2.1321 -2.6887 -2.0212 C 0 0 0 0 0 0 2.8777 -1.8979 -2.5918 O 0 0 0 0 0 0 1.4972 -2.3933 -0.8847 N 0 0 0 0 0 0 1.5215 -1.0933 -0.2283 C 0 0 0 0 0 0 0.0869 -0.5993 -0.0539 C 0 0 0 0 0 0 -0.7874 -1.4100 0.2528 O 0 0 0 0 0 0 -0.1146 0.7185 -0.2236 N 0 0 0 0 0 0 -1.3228 1.4606 -0.1256 C 0 0 0 0 0 0 -1.2109 2.8552 0.0718 C 0 0 0 0 0 0 -2.3652 3.6583 0.1628 C 0 0 0 0 0 0 -3.6366 3.0689 0.0434 C 0 0 0 0 0 0 -3.7652 1.6834 -0.1658 C 0 0 0 0 0 0 -2.6103 0.8805 -0.2549 C 0 0 0 0 0 0 -5.0915 4.1043 0.1744 S 0 0 0 0 0 0 -4.9222 5.2951 -0.6676 O 0 0 0 0 0 0 -6.2876 3.2583 0.0756 O 0 0 0 0 0 0 -5.0237 4.6346 1.7865 N 0 0 0 0 0 0 2.4574 -4.2011 -3.5257 H 0 0 0 0 0 0 2.2127 -4.8440 -1.8991 H 0 0 0 0 0 0 0.8361 -4.2181 -2.8258 H 0 0 0 0 0 0 0.8254 -3.0496 -0.5120 H 0 0 0 0 0 0 2.1134 -0.3627 -0.7829 H 0 0 0 0 0 0 1.9813 -1.2011 0.7541 H 0 0 0 0 0 0 0.7149 1.2562 -0.4199 H 0 0 0 0 0 0 -0.2413 3.3234 0.1624 H 0 0 0 0 0 0 -2.2903 4.7249 0.3199 H 0 0 0 0 0 0 -4.7465 1.2420 -0.2631 H 0 0 0 0 0 0 -2.7384 -0.1771 -0.4323 H 0 0 0 0 0 0 -5.3036 3.8659 2.3913 H 0 0 0 0 0 0 -5.6658 5.4178 1.8860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03626986 > -57.2652 > 0.000118636 > 1 > ZINC03626986-1125 $$$$ ZINC03629242 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.6447 12.1662 0.9285 C 0 0 0 0 0 0 0.3013 12.0074 1.3560 O 0 0 0 0 0 0 -0.3576 10.8501 0.9980 C 0 0 0 0 0 0 -1.7074 10.7347 1.3848 C 0 0 0 0 0 0 -2.4548 9.5851 1.0634 C 0 0 0 0 0 0 -1.8606 8.5222 0.3543 C 0 0 0 0 0 0 -0.5149 8.6399 -0.0538 C 0 0 0 0 0 0 0.2343 9.7882 0.2692 C 0 0 0 0 0 0 -2.6893 7.2830 -0.0008 C 0 0 1 0 0 0 -3.5207 7.2498 0.7057 H 0 0 0 0 0 0 -3.2718 7.3491 -1.4340 C 0 0 0 0 0 0 -4.4153 8.3534 -1.6045 C 0 0 0 0 0 0 -5.1876 8.5377 -0.6383 O 0 0 0 0 0 0 -2.0166 5.9882 0.1775 N 0 0 0 0 0 0 -1.1435 5.5799 1.1101 C 0 0 0 0 0 0 -0.8169 6.2405 2.0922 O 0 0 0 0 0 0 -0.5458 4.1848 0.9260 C 0 0 0 0 0 0 -1.0058 3.3472 -0.6317 S 0 0 0 0 0 0 -0.0974 1.8591 -0.4255 C 0 0 0 0 0 0 -0.1217 0.8955 -1.3459 N 0 0 0 0 0 0 -0.6378 0.9083 -2.2129 H 0 0 0 0 0 0 0.6617 -0.1327 -0.9487 N 0 0 0 0 0 0 1.1015 0.3113 0.2198 C 0 0 0 0 0 0 0.6781 1.5425 0.6072 N 0 0 0 0 0 0 1.9626 -0.4281 1.0180 N 0 0 0 0 0 0 2.0181 13.1320 1.2681 H 0 0 0 0 0 0 2.2901 11.3952 1.3513 H 0 0 0 0 0 0 1.7208 12.1467 -0.1596 H 0 0 0 0 0 0 -2.1819 11.5400 1.9243 H 0 0 0 0 0 0 -3.4982 9.5223 1.3414 H 0 0 0 0 0 0 -0.0572 7.8405 -0.6155 H 0 0 0 0 0 0 1.2604 9.8276 -0.0579 H 0 0 0 0 0 0 -2.4883 7.5725 -2.1575 H 0 0 0 0 0 0 -3.6960 6.3860 -1.7138 H 0 0 0 0 0 0 -2.2041 5.3148 -0.5487 H 0 0 0 0 0 0 -0.8547 3.5676 1.7700 H 0 0 0 0 0 0 0.5397 4.2742 0.9764 H 0 0 0 0 0 0 2.4129 -1.2281 0.6049 H 0 0 0 0 0 0 2.4133 0.0468 1.7833 H 0 0 0 0 0 0 -4.5413 8.8590 -2.7404 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03629242 > 9_R_14_6_11_10 > -73.3741 > 0.000125427 > 1 > 9_R_14_6_11_10 > 9_R_14_6_11_10 > ZINC03629242-1126 $$$$ ZINC03629623 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.8173 3.1005 0.2639 C 0 0 0 0 0 0 -2.7298 3.9865 0.0429 O 0 0 0 0 0 0 -1.4544 3.4669 -0.0633 C 0 0 0 0 0 0 -1.1850 2.0781 -0.0008 C 0 0 0 0 0 0 0.1251 1.5561 -0.0698 C 0 0 0 0 0 0 1.2199 2.4622 -0.1975 C 0 0 0 0 0 0 0.9508 3.8500 -0.2708 C 0 0 0 0 0 0 -0.3614 4.3567 -0.2235 C 0 0 0 0 0 0 -0.4726 5.7309 -0.3094 O 0 0 0 0 0 0 -1.5595 6.2566 -1.0588 C 0 0 0 0 0 0 1.9507 4.7694 -0.4021 O 0 0 0 0 0 0 2.6693 1.9901 -0.2477 C 0 0 0 0 0 0 2.9177 0.9701 -1.3381 C 0 0 0 0 0 0 2.4227 -0.2696 -1.2180 C 0 0 0 0 0 0 1.5895 -0.6760 -0.0253 C 0 0 0 0 0 0 0.2156 0.0202 -0.0084 C 0 0 0 0 0 0 3.6036 1.4469 -2.4439 N 0 0 0 0 0 0 3.7999 0.6793 -3.6046 N 0 0 0 0 0 0 4.9745 0.1627 -3.9758 C 0 0 0 0 0 0 5.1549 -0.4080 -5.0366 O 0 0 0 0 0 0 5.9356 0.3172 -3.0846 N 0 0 0 0 0 0 -3.9411 2.4055 -0.5677 H 0 0 0 0 0 0 -3.6948 2.5404 1.1919 H 0 0 0 0 0 0 -4.7379 3.6777 0.3484 H 0 0 0 0 0 0 -1.9912 1.3696 0.1060 H 0 0 0 0 0 0 -1.8268 5.6208 -1.9046 H 0 0 0 0 0 0 -2.4362 6.4024 -0.4274 H 0 0 0 0 0 0 -1.2816 7.2323 -1.4568 H 0 0 0 0 0 0 1.5424 5.6259 -0.3858 H 0 0 0 0 0 0 2.9429 1.5850 0.7259 H 0 0 0 0 0 0 3.3557 2.8238 -0.3888 H 0 0 0 0 0 0 2.5509 -1.0034 -2.0007 H 0 0 0 0 0 0 2.1316 -0.4669 0.8966 H 0 0 0 0 0 0 1.4573 -1.7580 -0.0485 H 0 0 0 0 0 0 -0.3156 -0.3050 0.8872 H 0 0 0 0 0 0 -0.3645 -0.3628 -0.8493 H 0 0 0 0 0 0 3.8237 2.4344 -2.5040 H 0 0 0 0 0 0 3.0031 0.6016 -4.2220 H 0 0 0 0 0 0 5.6879 0.7335 -2.2037 H 0 0 0 0 0 0 6.8436 -0.0621 -3.2884 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 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 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 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03629623 > -42.1994 > 5.9534e-05 > 1 > ZINC03629623-1127 $$$$ ZINC03630021 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 4.2641 -7.0507 -1.0399 C 0 0 0 0 0 0 4.6113 -5.7778 -1.8356 C 0 0 1 0 0 0 3.8012 -5.5884 -2.5422 H 0 0 0 0 0 0 4.7378 -4.5421 -0.9199 C 0 0 0 0 0 0 3.4222 -4.1205 -0.2429 C 0 0 0 0 0 0 3.5757 -2.8247 0.5700 C 0 0 0 0 0 0 2.2832 -2.4026 1.2609 C 0 0 0 0 0 0 2.0024 -2.8494 2.4970 C 0 0 0 0 0 0 1.3038 -1.4776 0.5225 C 0 0 2 0 0 0 0.3108 -1.7504 0.8864 H 0 0 0 0 0 0 1.2428 -1.6254 -0.9957 C 0 0 0 0 0 0 0.4481 -0.5185 -1.3967 O 0 0 0 0 0 0 0.5383 0.5198 -0.4644 C 0 0 1 0 0 0 -0.4812 0.6916 -0.1144 H 0 0 0 0 0 0 1.4503 0.0481 0.7059 C 0 0 2 0 0 0 2.9102 0.5710 0.6130 C 0 0 0 0 0 0 3.7902 0.2194 1.4046 O 0 0 0 0 0 0 3.2393 1.6749 -0.3927 C 0 0 2 0 0 0 3.1268 2.6217 0.1360 H 0 0 0 0 0 0 2.2824 1.6535 -1.5917 C 0 0 1 0 0 0 2.4364 0.7563 -2.1941 H 0 0 0 0 0 0 0.9766 1.7148 -1.0319 O 0 0 0 0 0 0 2.4466 2.8950 -2.4862 C 0 0 0 0 0 0 1.7681 2.7068 -3.7145 O 0 0 0 0 0 0 4.5983 1.5473 -0.7778 O 0 0 0 0 0 0 0.9030 0.3756 1.9780 O 0 0 0 0 0 0 5.9016 -5.9732 -2.6548 C 0 0 0 0 0 0 5.7133 -6.9808 -3.6270 O 0 0 0 0 0 0 4.1913 -7.9174 -1.6977 H 0 0 0 0 0 0 5.0234 -7.2708 -0.2895 H 0 0 0 0 0 0 3.3043 -6.9630 -0.5327 H 0 0 0 0 0 0 5.0976 -3.7010 -1.5143 H 0 0 0 0 0 0 5.5010 -4.7222 -0.1615 H 0 0 0 0 0 0 3.0748 -4.9112 0.4222 H 0 0 0 0 0 0 2.6516 -4.0023 -1.0035 H 0 0 0 0 0 0 3.9575 -2.0202 -0.0571 H 0 0 0 0 0 0 4.3378 -2.9778 1.3359 H 0 0 0 0 0 0 2.6773 -3.5070 3.0248 H 0 0 0 0 0 0 1.0926 -2.5593 3.0031 H 0 0 0 0 0 0 2.2232 -1.5429 -1.4648 H 0 0 0 0 0 0 0.7874 -2.5646 -1.3103 H 0 0 0 0 0 0 2.0830 3.7918 -1.9832 H 0 0 0 0 0 0 3.5019 3.0569 -2.7114 H 0 0 0 0 0 0 1.8593 3.4863 -4.2405 H 0 0 0 0 0 0 5.0569 1.2372 -0.0036 H 0 0 0 0 0 0 0.9616 1.3115 2.0938 H 0 0 0 0 0 0 6.1738 -5.0491 -3.1673 H 0 0 0 0 0 0 6.7369 -6.2400 -2.0054 H 0 0 0 0 0 0 6.5146 -7.0900 -4.1170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 8 39 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 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 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 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 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03630021 > 2_S_27_4_1_3 > 9_R_15_11_7_10 > 13_R_22_12_15_14 > 15_S_26_16_13_9 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 66.1018 > 9.02616e-05 > 1 > 2_S_27_4_1_3 > 9_R_15_11_7_10 > 13_R_22_12_15_14 > 15_S_26_16_13_9 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 2_S_27_4_1_3 > 9_R_15_11_7_10 > 13_R_22_12_15_14 > 15_S_26_16_13_9 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC03630021-1128 $$$$ ZINC03635594 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1522 3.3643 -0.7777 C 0 0 0 0 0 0 -0.5100 3.7051 0.5515 C 0 0 0 0 0 0 -0.8735 2.7695 1.4767 C 0 0 0 0 0 0 -1.5406 3.1140 2.7726 C 0 0 0 0 0 0 -1.8391 2.2763 3.6194 O 0 0 0 0 0 0 -1.8114 4.5549 3.0088 C 0 0 0 0 0 0 -2.4012 5.2819 4.0974 C 0 0 0 0 0 0 -2.3820 6.6018 3.7135 C 0 0 0 0 0 0 -1.7610 6.7055 2.5050 N 0 0 0 0 0 0 -1.4233 5.4477 2.0506 C 0 0 0 0 0 0 -0.7625 5.1551 0.7821 C 0 0 0 0 0 0 -0.4670 6.0510 -0.0084 O 0 0 0 0 0 0 -1.5760 8.0423 2.0075 C 0 0 0 0 0 0 -2.4718 8.8725 2.9623 C 0 0 2 0 0 0 -1.9989 9.8047 3.2765 H 0 0 0 0 0 0 -2.7550 7.9559 4.1967 C 0 0 1 0 0 0 -2.1280 8.2300 5.0479 H 0 0 0 0 0 0 -4.1281 8.0838 4.5324 O 0 0 0 0 0 0 -3.9073 10.4682 1.6550 C 0 0 0 0 0 0 -2.8987 4.6897 5.3981 C 0 0 0 0 0 0 -4.2598 4.2902 5.3309 O 0 0 0 0 0 0 -5.2086 5.0870 5.8051 C 0 0 0 0 0 0 -5.0384 6.2291 6.2228 O 0 0 0 0 0 0 -6.4059 4.4371 5.7351 N 0 0 0 0 0 0 -0.6378 1.4377 1.2543 O 0 0 0 0 0 0 0.6619 1.0115 1.6398 C 0 0 0 0 0 0 0.2118 2.2887 -0.9425 H 0 0 0 0 0 0 -0.4137 3.7907 -1.6070 H 0 0 0 0 0 0 1.1636 3.7703 -0.8133 H 0 0 0 0 0 0 -0.5216 8.3044 2.1108 H 0 0 0 0 0 0 -1.8547 8.1103 0.9548 H 0 0 0 0 0 0 -4.3462 7.4623 5.2404 H 0 0 0 0 0 0 -3.1971 10.5759 0.8337 H 0 0 0 0 0 0 -4.9133 10.5836 1.2488 H 0 0 0 0 0 0 -3.7398 11.2787 2.3663 H 0 0 0 0 0 0 -2.3009 3.8097 5.6347 H 0 0 0 0 0 0 -2.7225 5.3944 6.2124 H 0 0 0 0 0 0 -6.4046 3.4835 5.4067 H 0 0 0 0 0 0 -7.2181 4.9013 6.1101 H 0 0 0 0 0 0 0.7878 -0.0418 1.3889 H 0 0 0 0 0 0 0.8066 1.1155 2.7162 H 0 0 0 0 0 0 1.4453 1.5717 1.1278 H 0 0 0 0 0 0 -3.7696 9.1506 2.3075 N 0 3 0 0 0 0 -4.3995 9.0570 3.1088 H 0 0 0 0 0 0 -3.9974 8.3842 1.6916 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 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 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 20 1 0 0 0 8 16 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 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 43 1 0 0 0 16 17 1 0 0 0 16 18 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 19 43 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03635594 > 14_R_43_16_13_15 > 16_R_18_8_14_17 > -7.95184 > 3.99641e-05 > 1 > 14_R_43_16_13_15 > 16_R_18_8_14_17 > 14_R_43_16_13_15 > 16_R_18_8_14_17 > ZINC03635594-1129 $$$$ ZINC03636015 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -1.6965 0.4337 -0.8035 C 0 0 0 0 0 0 -1.6600 1.9640 -0.9821 C 0 0 0 0 0 0 -2.6118 2.4967 0.0949 C 0 0 1 0 0 0 -3.6261 2.4621 -0.3048 H 0 0 0 0 0 0 -2.4934 1.5060 1.1732 N 0 0 2 0 0 0 -2.4248 0.2000 0.5290 C 0 0 0 0 0 0 -3.4751 1.6356 2.1638 N 0 0 0 0 0 0 -3.1223 2.0662 3.3840 C 0 0 0 0 0 0 -1.9836 1.9652 3.8432 O 0 0 0 0 0 0 -4.1842 2.8251 4.1787 C 0 0 0 0 0 0 -3.6016 3.9808 5.0297 C 0 0 0 0 0 0 -3.1571 5.2625 4.2603 C 0 0 1 0 0 0 -3.9821 5.6464 3.6601 H 0 0 0 0 0 0 -2.7485 6.3808 5.2329 C 0 0 0 0 0 0 -1.6565 6.9620 5.0335 O 0 0 0 0 0 0 -2.3506 3.9341 0.5713 C 0 0 0 0 0 0 -3.3263 4.5369 1.0702 O 0 0 0 0 0 0 -2.2244 -0.0521 -1.6242 H 0 0 0 0 0 0 -0.6832 0.0320 -0.7738 H 0 0 0 0 0 0 -0.6475 2.3337 -0.8098 H 0 0 0 0 0 0 -1.9607 2.2803 -1.9804 H 0 0 0 0 0 0 -3.4335 -0.1702 0.3386 H 0 0 0 0 0 0 -1.9096 -0.5144 1.1725 H 0 0 0 0 0 0 -4.4062 1.8569 1.8447 H 0 0 0 0 0 0 -4.9497 3.2156 3.5066 H 0 0 0 0 0 0 -4.6755 2.1060 4.8339 H 0 0 0 0 0 0 -4.3777 4.2605 5.7430 H 0 0 0 0 0 0 -2.7769 3.6234 5.6486 H 0 0 0 0 0 0 -1.4930 5.9205 3.4224 H 0 0 0 0 0 0 -1.4373 4.2910 3.6634 H 0 0 0 0 0 0 -3.5347 6.6515 6.1634 O 0 5 0 0 0 0 -2.0148 5.0549 3.3570 N 0 3 0 0 0 0 -2.3265 4.9002 2.3952 H 0 0 0 0 0 0 -1.1817 4.3364 0.7308 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 32 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 29 32 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M CHG 3 31 -1 32 1 34 -1 M END > ZINC03636015 > 3_R_5_16_2_4 > 5_S_7_3_6 > 12_S_32_14_11_13 > -111.026 > 6.35275e-05 > 1 > 3_R_5_16_2_4 > 5_S_7_3_6 > 12_S_32_14_11_13 > 3_R_5_16_2_4 > 5_S_7_3_6 > 12_S_32_14_11_13 > ZINC03636015-1130 $$$$ ZINC03639078 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.1253 10.2577 -1.1403 C 0 0 0 0 0 0 -3.6509 11.0616 0.0623 C 0 0 0 0 0 0 -4.6928 12.0903 -0.4033 C 0 0 0 0 0 0 -4.2329 10.1755 1.1862 C 0 0 0 0 0 0 -3.2021 9.3020 1.8823 C 0 0 0 0 0 0 -2.6138 9.6819 3.0307 C 0 0 0 0 0 0 -2.9419 8.1054 1.2360 N 0 0 0 0 0 0 -1.9672 7.2097 1.6562 N 0 0 0 0 0 0 -1.6003 6.1932 0.8691 C 0 0 0 0 0 0 -2.1041 6.0105 -0.2400 O 0 0 0 0 0 0 -0.5042 5.2661 1.3883 C 0 0 0 0 0 0 -0.9385 3.8712 1.3651 N 0 0 0 0 0 0 -1.0151 3.0936 0.1308 C 0 0 2 0 0 0 -1.7720 3.4742 -0.5571 H 0 0 0 0 0 0 -1.3628 1.6948 0.6371 C 0 0 1 0 0 0 -2.3047 1.3248 0.2283 H 0 0 0 0 0 0 -0.2286 0.9072 0.1837 N 0 0 0 0 0 0 0.6468 1.6058 -0.5356 C 0 0 0 0 0 0 1.6410 1.1575 -1.0864 O 0 0 0 0 0 0 0.2563 2.8771 -0.5412 N 0 0 0 0 0 0 -1.4355 1.8899 2.0741 N 0 0 0 0 0 0 -1.2254 3.1482 2.4529 C 0 0 0 0 0 0 -1.2682 3.5587 3.6075 O 0 0 0 0 0 0 -3.9000 9.6178 -1.5637 H 0 0 0 0 0 0 -2.7766 10.9211 -1.9324 H 0 0 0 0 0 0 -2.2793 9.6276 -0.8659 H 0 0 0 0 0 0 -2.8115 11.6203 0.4798 H 0 0 0 0 0 0 -5.0328 12.7119 0.4257 H 0 0 0 0 0 0 -4.2787 12.7578 -1.1598 H 0 0 0 0 0 0 -5.5683 11.6031 -0.8338 H 0 0 0 0 0 0 -5.0276 9.5447 0.7843 H 0 0 0 0 0 0 -4.7146 10.8005 1.9401 H 0 0 0 0 0 0 -2.8611 10.6301 3.4863 H 0 0 0 0 0 0 -1.8834 9.0746 3.5419 H 0 0 0 0 0 0 -3.3639 7.8931 0.3366 H 0 0 0 0 0 0 -1.5916 7.3638 2.5799 H 0 0 0 0 0 0 -0.1955 5.5632 2.3923 H 0 0 0 0 0 0 0.3736 5.3798 0.7528 H 0 0 0 0 0 0 -0.1461 -0.0911 0.2953 H 0 0 0 0 0 0 0.7436 3.5858 -1.0667 H 0 0 0 0 0 0 -1.6804 1.1683 2.7327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 22 1 0 0 0 12 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 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 M END > ZINC03639078 > 13_R_12_20_15_14 > 15_S_21_17_13_16 > -20.3571 > 0.000139253 > 1 > 13_R_12_20_15_14 > 15_S_21_17_13_16 > 13_R_12_20_15_14 > 15_S_21_17_13_16 > ZINC03639078-1131 $$$$ ZINC03640740 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.7762 1.9507 5.5162 C 0 0 0 0 0 0 0.4892 2.0394 4.7049 C 0 0 0 0 0 0 -0.7475 2.1768 5.2657 C 0 0 0 0 0 0 -2.0080 2.2472 4.4619 C 0 0 0 0 0 0 -3.1186 2.4056 4.9670 O 0 0 0 0 0 0 -1.8543 2.1399 2.9921 C 0 0 0 0 0 0 -2.7901 2.1283 1.9042 C 0 0 0 0 0 0 -2.0242 2.0220 0.7712 C 0 0 0 0 0 0 -0.7112 1.9280 1.1104 N 0 0 0 0 0 0 -0.5909 2.0097 2.4825 C 0 0 0 0 0 0 0.6637 1.9538 3.2268 C 0 0 0 0 0 0 1.7566 1.8531 2.6708 O 0 0 0 0 0 0 0.2064 1.7548 0.0137 C 0 0 0 0 0 0 -0.7288 1.7783 -1.2305 C 0 0 2 0 0 0 -0.4806 2.6432 -1.8484 H 0 0 0 0 0 0 -2.1847 1.9324 -0.6950 C 0 0 1 0 0 0 -2.6344 2.8529 -1.0703 H 0 0 0 0 0 0 -3.0190 0.8430 -1.0393 O 0 0 0 0 0 0 -0.6245 0.5733 -2.0407 N 0 0 0 0 0 0 0.4210 0.2367 -2.7960 C 0 0 0 0 0 0 1.4368 0.9232 -2.8605 O 0 0 0 0 0 0 0.3108 -1.0550 -3.5918 C 0 0 0 0 0 0 -4.2939 2.2097 2.0016 C 0 0 0 0 0 0 -4.9481 1.7820 0.8212 O 0 0 0 0 0 0 -0.8934 2.2724 6.6262 O 0 0 0 0 0 0 -0.7230 3.5909 7.1272 C 0 0 0 0 0 0 2.4060 2.8194 5.3222 H 0 0 0 0 0 0 1.5842 1.8984 6.5874 H 0 0 0 0 0 0 2.3377 1.0573 5.2397 H 0 0 0 0 0 0 0.7392 0.8109 0.1346 H 0 0 0 0 0 0 0.9287 2.5716 0.0015 H 0 0 0 0 0 0 -3.7893 0.9546 -0.4829 H 0 0 0 0 0 0 -1.4662 0.0078 -2.0147 H 0 0 0 0 0 0 0.1697 -1.9040 -2.9231 H 0 0 0 0 0 0 -0.5305 -1.0071 -4.2829 H 0 0 0 0 0 0 1.2195 -1.2232 -4.1704 H 0 0 0 0 0 0 -4.6324 1.5920 2.8347 H 0 0 0 0 0 0 -4.5797 3.2381 2.2261 H 0 0 0 0 0 0 -5.8811 1.8396 0.9741 H 0 0 0 0 0 0 -0.8085 3.5801 8.2138 H 0 0 0 0 0 0 0.2545 4.0029 6.8737 H 0 0 0 0 0 0 -1.4929 4.2601 6.7401 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 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 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 23 1 0 0 0 8 16 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 30 1 0 0 0 13 31 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 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03640740 > 14_R_19_16_13_15 > 16_R_18_8_14_17 > -4.34866 > 9.72097e-05 > 1 > 14_R_19_16_13_15 > 16_R_18_8_14_17 > 14_R_19_16_13_15 > 16_R_18_8_14_17 > ZINC03640740-1132 $$$$ ZINC03640942 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0797 2.6884 5.0327 C 0 0 0 0 0 0 -1.9338 2.6163 3.7361 N 0 0 0 0 0 0 -0.8621 1.7477 3.5721 C 0 0 0 0 0 0 -0.1767 1.2306 2.4454 C 0 0 0 0 0 0 0.8572 0.3782 2.6541 N 0 0 0 0 0 0 1.1934 0.0533 3.9005 C 0 0 0 0 0 0 0.6597 0.4505 5.0513 N 0 0 0 0 0 0 -0.3800 1.3078 4.8347 C 0 0 0 0 0 0 -1.1891 1.9329 5.7701 N 0 0 0 0 0 0 -1.0469 1.7641 7.1594 C 0 0 0 0 0 0 -1.8715 2.3773 8.0236 C 0 0 0 0 0 0 -3.0181 3.2829 8.2427 C 0 0 0 0 0 0 -2.2348 2.6121 9.4323 C 0 0 1 0 0 0 -1.6028 3.2674 10.0295 H 0 0 0 0 0 0 -2.8167 1.4468 10.2031 C 0 0 0 0 0 0 -3.4332 1.9332 11.3755 O 0 0 0 0 0 0 2.2385 -0.8099 4.0169 N 0 0 0 0 0 0 -0.5283 1.5670 1.1927 N 0 0 0 0 0 0 0.1673 1.2023 -0.0260 C 0 0 0 0 0 0 -0.7612 1.4206 -1.2220 C 0 0 0 0 0 0 -1.2601 2.7447 -1.1566 O 0 0 0 0 0 0 -2.8489 3.3026 5.4794 H 0 0 0 0 0 0 -0.2352 1.1091 7.4456 H 0 0 0 0 0 0 -2.8941 4.3579 8.1300 H 0 0 0 0 0 0 -4.0348 2.9334 8.0747 H 0 0 0 0 0 0 -3.5412 0.9080 9.5900 H 0 0 0 0 0 0 -2.0177 0.7528 10.4678 H 0 0 0 0 0 0 -3.7891 1.2047 11.8629 H 0 0 0 0 0 0 2.6535 -0.9325 4.9264 H 0 0 0 0 0 0 2.7967 -0.9892 3.1976 H 0 0 0 0 0 0 -1.2231 2.2845 1.0134 H 0 0 0 0 0 0 0.4915 0.1613 0.0185 H 0 0 0 0 0 0 1.0638 1.8168 -0.1179 H 0 0 0 0 0 0 -0.2211 1.2669 -2.1575 H 0 0 0 0 0 0 -1.5918 0.7129 -1.2024 H 0 0 0 0 0 0 -1.7715 2.9163 -1.9343 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03640942 > 13_R_15_11_12_14 > -17.8485 > 5.04251e-05 > 1 > 13_R_15_11_12_14 > 13_R_15_11_12_14 > ZINC03640942-1133 $$$$ ZINC03641358 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 11.4731 5.8890 -3.1019 C 0 0 0 0 0 0 10.7015 4.9841 -4.0657 C 0 0 0 0 0 0 10.5382 5.6617 -5.2653 O 0 0 0 0 0 0 9.1827 5.5113 -5.6200 C 0 0 0 0 0 0 8.5215 5.4656 -4.2473 C 0 0 2 0 0 0 8.4729 6.4719 -3.8271 H 0 0 0 0 0 0 9.4565 4.7033 -3.5150 O 0 0 0 0 0 0 7.1453 4.7850 -4.2174 C 0 0 0 0 0 0 6.5639 4.7123 -2.7960 C 0 0 0 0 0 0 5.2107 3.9874 -2.7381 C 0 0 0 0 0 0 4.6706 3.8827 -1.2988 C 0 0 0 0 0 0 3.4441 1.7485 -1.3800 C 0 0 0 0 0 0 2.0918 1.0247 -1.3006 C 0 0 2 0 0 0 1.4510 1.3226 -2.1340 H 0 0 0 0 0 0 1.4342 1.3446 0.0404 C 0 0 1 0 0 0 2.0670 1.0223 0.8717 H 0 0 0 0 0 0 1.1925 2.8538 0.0984 C 0 0 2 0 0 0 0.4606 3.1298 -0.6650 H 0 0 0 0 0 0 2.4889 3.6935 -0.0838 C 0 0 2 0 0 0 3.0760 3.6106 0.8337 H 0 0 0 0 0 0 2.0812 5.1691 -0.3203 C 0 0 0 0 0 0 1.8108 5.3378 -1.7069 O 0 0 0 0 0 0 0.6315 3.0978 1.3675 O 0 0 0 0 0 0 0.1808 0.6970 0.1249 O 0 0 0 0 0 0 2.3131 -0.3648 -1.3699 O 0 0 0 0 0 0 11.4179 3.6593 -4.3412 C 0 0 0 0 0 0 11.6060 5.3873 -2.1434 H 0 0 0 0 0 0 12.4528 6.1249 -3.5183 H 0 0 0 0 0 0 10.9272 6.8188 -2.9430 H 0 0 0 0 0 0 9.0493 4.5732 -6.1612 H 0 0 0 0 0 0 8.8270 6.3321 -6.2431 H 0 0 0 0 0 0 7.2356 3.7806 -4.6334 H 0 0 0 0 0 0 6.4628 5.3312 -4.8699 H 0 0 0 0 0 0 6.4651 5.7234 -2.3979 H 0 0 0 0 0 0 7.2793 4.1999 -2.1499 H 0 0 0 0 0 0 5.3340 2.9980 -3.1791 H 0 0 0 0 0 0 4.4943 4.5212 -3.3655 H 0 0 0 0 0 0 4.6321 4.8944 -0.8975 H 0 0 0 0 0 0 5.3792 3.3480 -0.6630 H 0 0 0 0 0 0 3.9148 1.4992 -2.3313 H 0 0 0 0 0 0 4.1045 1.3621 -0.6007 H 0 0 0 0 0 0 1.2030 5.4389 0.2711 H 0 0 0 0 0 0 2.8655 5.8628 -0.0141 H 0 0 0 0 0 0 1.3873 6.1829 -1.8350 H 0 0 0 0 0 0 -0.0869 2.4778 1.4657 H 0 0 0 0 0 0 0.3196 -0.1981 0.4090 H 0 0 0 0 0 0 1.4825 -0.7998 -1.5220 H 0 0 0 0 0 0 10.8294 3.0500 -5.0269 H 0 0 0 0 0 0 12.3931 3.8508 -4.7896 H 0 0 0 0 0 0 11.5568 3.1094 -3.4104 H 0 0 0 0 0 0 3.3306 3.2300 -1.2364 N 0 3 1 0 0 0 2.7997 3.6102 -2.0158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 51 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03641358 > 5_R_7_4_8_6 > 13_R_25_15_12_14 > 15_S_24_17_13_16 > 17_S_23_15_19_18 > 19_S_51_17_21_20 > 51_S_19_12_11_52 > 38.643 > 9.86283e-05 > 1 > 5_R_7_4_8_6 > 13_R_25_15_12_14 > 15_S_24_17_13_16 > 17_S_23_15_19_18 > 19_S_51_17_21_20 > 51_S_19_12_11_52 > 5_R_7_4_8_6 > 13_R_25_15_12_14 > 15_S_24_17_13_16 > 17_S_23_15_19_18 > 19_S_51_17_21_20 > 51_S_19_12_11_52 > ZINC03641358-1134 $$$$ ZINC03641364 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.5640 2.4553 2.7534 C 0 0 0 0 0 0 4.3086 1.5692 2.5676 C 0 0 0 0 0 0 4.5297 0.1039 2.0964 C 0 0 1 0 0 0 5.4778 -0.3012 2.4565 H 0 0 0 0 0 0 3.3588 -0.8784 2.2718 C 0 0 0 0 0 0 2.1179 -0.4224 1.4588 C 0 0 0 0 0 0 2.1096 1.1149 1.1831 C 0 0 1 0 0 0 1.6041 1.5772 2.0275 H 0 0 0 0 0 0 3.5521 1.6745 1.2096 C 0 0 2 0 0 0 3.6388 2.6820 0.7987 H 0 0 0 0 0 0 4.6428 0.7108 0.6922 C 0 0 0 0 0 0 2.0287 1.2035 -1.3211 C 0 0 0 0 0 0 1.2543 1.6749 -2.5609 C 0 0 2 0 0 0 1.1763 2.7647 -2.5679 H 0 0 0 0 0 0 -0.1279 1.0264 -2.5661 C 0 0 1 0 0 0 -0.0467 -0.0638 -2.5819 H 0 0 0 0 0 0 -0.8720 1.4954 -1.3154 C 0 0 2 0 0 0 -1.0443 2.5727 -1.3803 H 0 0 0 0 0 0 -0.1247 1.1554 0.0047 C 0 0 2 0 0 0 -0.2179 0.0793 0.1617 H 0 0 0 0 0 0 -0.8140 1.9126 1.1644 C 0 0 0 0 0 0 -0.3025 3.2394 1.1882 O 0 0 0 0 0 0 -2.1180 0.8380 -1.3524 O 0 0 0 0 0 0 -0.8557 1.4604 -3.6975 O 0 0 0 0 0 0 1.9455 1.2615 -3.7170 O 0 0 0 0 0 0 3.5210 1.7731 3.8747 C 0 0 0 0 0 0 5.3159 3.4307 3.1746 H 0 0 0 0 0 0 6.2773 1.9897 3.4353 H 0 0 0 0 0 0 6.1035 2.6693 1.8323 H 0 0 0 0 0 0 3.6540 -1.8812 1.9585 H 0 0 0 0 0 0 3.1057 -0.9768 3.3279 H 0 0 0 0 0 0 1.2043 -0.7401 1.9631 H 0 0 0 0 0 0 2.1401 -0.9739 0.5198 H 0 0 0 0 0 0 4.3469 0.0329 -0.1084 H 0 0 0 0 0 0 5.6104 1.1538 0.4540 H 0 0 0 0 0 0 3.0103 1.6766 -1.3461 H 0 0 0 0 0 0 2.2005 0.1294 -1.3974 H 0 0 0 0 0 0 -1.8993 1.9281 1.0402 H 0 0 0 0 0 0 -0.6316 1.4291 2.1255 H 0 0 0 0 0 0 -0.8515 3.7696 1.7602 H 0 0 0 0 0 0 -2.4708 0.9861 -2.2263 H 0 0 0 0 0 0 -0.5983 0.9335 -4.4441 H 0 0 0 0 0 0 1.5912 1.7239 -4.4673 H 0 0 0 0 0 0 2.6421 1.1378 3.9630 H 0 0 0 0 0 0 4.1393 1.5533 4.7470 H 0 0 0 0 0 0 3.1758 2.8026 3.9796 H 0 0 0 0 0 0 1.3332 1.5195 -0.0357 N 0 3 1 0 0 0 1.2740 2.5309 0.0393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 47 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 47 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03641364 > 3_S_2_11_5_4 > 7_S_47_9_6_8 > 9_R_7_2_11_10 > 13_R_25_15_12_14 > 15_S_24_17_13_16 > 17_S_23_15_19_18 > 19_S_47_17_21_20 > 47_R_19_7_12_48 > 72.5986 > 0.000137759 > 1 > 3_S_2_11_5_4 > 7_S_47_9_6_8 > 9_R_7_2_11_10 > 13_R_25_15_12_14 > 15_S_24_17_13_16 > 17_S_23_15_19_18 > 19_S_47_17_21_20 > 47_R_19_7_12_48 > 3_S_2_11_5_4 > 7_S_47_9_6_8 > 9_R_7_2_11_10 > 13_R_25_15_12_14 > 15_S_24_17_13_16 > 17_S_23_15_19_18 > 19_S_47_17_21_20 > 47_R_19_7_12_48 > ZINC03641364-1135 $$$$ ZINC03641835 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5523 5.0351 13.2712 C 0 0 0 0 0 0 -3.2649 4.4102 12.0660 C 0 0 0 0 0 0 -2.3975 4.3978 10.8947 N 0 0 0 0 0 0 -2.7760 3.9044 9.7104 C 0 0 0 0 0 0 -3.8873 3.4211 9.5236 O 0 0 0 0 0 0 -1.8031 3.9910 8.7900 N 0 0 0 0 0 0 -1.8352 3.6044 7.4216 C 0 0 0 0 0 0 -3.0282 3.4355 6.6790 C 0 0 0 0 0 0 -2.9755 3.0725 5.3192 C 0 0 0 0 0 0 -1.7360 2.8775 4.6723 C 0 0 0 0 0 0 -0.5455 3.0555 5.4121 C 0 0 0 0 0 0 -0.5964 3.4212 6.7717 C 0 0 0 0 0 0 -1.6917 2.4899 3.2607 C 0 0 0 0 0 0 -0.5969 2.0363 2.6328 N 0 0 0 0 0 0 0.3396 1.8822 2.9675 H 0 0 0 0 0 0 -1.0154 1.8100 1.3886 C 0 0 0 0 0 0 -2.3001 2.1065 1.1941 N 0 0 0 0 0 0 -2.7459 2.5480 2.4308 N 0 0 0 0 0 0 0.1352 1.2237 0.1569 S 0 0 0 0 0 0 -0.4131 -0.0060 -0.4282 O 0 0 0 0 0 0 1.4622 1.2560 0.7904 O 0 0 0 0 0 0 0.1036 2.4170 -1.0481 N 0 0 0 0 0 0 -1.6560 4.4750 13.5395 H 0 0 0 0 0 0 -2.2633 6.0677 13.0727 H 0 0 0 0 0 0 -3.2079 5.0406 14.1428 H 0 0 0 0 0 0 -4.1750 4.9679 11.8361 H 0 0 0 0 0 0 -3.5731 3.3890 12.2989 H 0 0 0 0 0 0 -1.4786 4.7912 10.9995 H 0 0 0 0 0 0 -0.9177 4.3361 9.1139 H 0 0 0 0 0 0 -3.9994 3.5841 7.1283 H 0 0 0 0 0 0 -3.8988 2.9436 4.7719 H 0 0 0 0 0 0 0.4177 2.9221 4.9444 H 0 0 0 0 0 0 0.3293 3.5530 7.3125 H 0 0 0 0 0 0 -0.8592 2.4888 -1.3740 H 0 0 0 0 0 0 0.7120 2.1177 -1.8045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03641835 > -36.0355 > 7.63266e-05 > 1 > ZINC03641835-1136 $$$$ ZINC03643567 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.2911 5.6412 0.8326 C 0 0 0 0 0 0 -1.4896 6.7975 0.6563 O 0 0 0 0 0 0 -0.1289 6.6526 0.4481 C 0 0 0 0 0 0 0.5603 5.4055 0.3951 C 0 0 0 0 0 0 1.9210 5.3634 0.1869 C 0 0 0 0 0 0 2.4270 4.0435 0.1721 C 0 0 0 0 0 0 1.3182 3.2610 0.3794 C 0 0 0 0 0 0 0.2110 4.0764 0.5102 N 0 0 0 0 0 0 -0.6654 3.5941 0.6688 H 0 0 0 0 0 0 1.0622 1.8184 0.4888 C 0 0 0 0 0 0 2.0202 1.0262 0.3811 O 0 0 0 0 0 0 2.6628 6.5191 0.0217 C 0 0 0 0 0 0 2.0290 7.7615 0.0579 C 0 0 0 0 0 0 0.6234 7.8465 0.2768 C 0 0 0 0 0 0 -0.0321 9.0417 0.3386 O 0 0 0 0 0 0 3.0194 8.7765 -0.1112 N 0 0 0 0 0 0 4.3600 8.1585 -0.1994 C 0 0 0 0 0 0 4.1407 6.6331 -0.1913 C 0 0 0 0 0 0 2.8159 10.1023 -0.2819 C 0 0 0 0 0 0 1.7512 10.6411 -0.5535 O 0 0 0 0 0 0 3.8884 10.8537 -0.0919 N 0 0 0 0 0 0 -2.2640 4.9974 -0.0474 H 0 0 0 0 0 0 -1.9879 5.0748 1.7140 H 0 0 0 0 0 0 -3.3269 5.9452 0.9816 H 0 0 0 0 0 0 3.4566 3.7578 0.0280 H 0 0 0 0 0 0 0.5135 9.7506 -0.0124 H 0 0 0 0 0 0 4.9608 8.4505 0.6629 H 0 0 0 0 0 0 4.8810 8.4681 -1.1070 H 0 0 0 0 0 0 4.6866 6.1380 0.6128 H 0 0 0 0 0 0 4.4151 6.1729 -1.1413 H 0 0 0 0 0 0 4.7562 10.4213 0.1664 H 0 0 0 0 0 0 3.7745 11.8475 -0.1867 H 0 0 0 0 0 0 -0.1254 1.4697 0.6883 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03643567 > -36.8629 > 0.000136375 > 1 > ZINC03643567-1137 $$$$ ZINC03644877 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.1037 1.7810 5.0321 C 0 0 0 0 0 0 -0.8428 1.7449 3.6899 C 0 0 0 0 0 0 0.1196 1.7964 2.4927 C 0 0 0 0 0 0 -0.5972 1.7210 1.1331 C 0 0 2 0 0 0 -1.2226 0.8253 1.1122 H 0 0 0 0 0 0 0.3562 1.6684 -0.0619 C 0 0 0 0 0 0 -0.4981 2.1303 -1.2572 C 0 0 1 0 0 0 0.1038 2.7164 -1.9547 H 0 0 0 0 0 0 -1.4632 2.9389 0.7953 C 0 0 0 0 0 0 -1.8285 4.2533 -1.2954 C 0 0 0 0 0 0 -1.1233 0.9518 -2.0091 C 0 0 0 0 0 0 -2.3320 0.7525 -1.8927 O 0 0 0 0 0 0 -0.3260 0.1971 -2.7620 N 0 0 0 0 0 0 -0.7280 -0.9589 -3.5545 C 0 0 2 0 0 0 -1.7242 -0.7911 -3.9706 H 0 0 0 0 0 0 -0.8161 -2.2201 -2.6646 C 0 0 0 0 0 0 0.4031 -2.4220 -1.9632 O 0 0 0 0 0 0 0.2693 -1.0980 -4.7304 C 0 0 1 0 0 0 0.1392 -2.0686 -5.2134 H 0 0 0 0 0 0 0.0538 -0.0198 -5.7912 C 0 0 0 0 0 0 0.9398 1.0735 -5.9237 C 0 0 0 0 0 0 0.7107 2.0639 -6.8992 C 0 0 0 0 0 0 -0.4055 1.9825 -7.7631 C 0 0 0 0 0 0 -1.2831 0.8814 -7.6341 C 0 0 0 0 0 0 -1.0552 -0.1104 -6.6593 C 0 0 0 0 0 0 -0.6528 3.0304 -8.7750 N 0 3 0 0 0 0 -1.6132 2.8937 -9.5253 O 0 0 0 0 0 0 0.1001 3.9986 -8.7976 O 0 5 0 0 0 0 1.5695 -1.0567 -4.1645 O 0 0 0 0 0 0 0.5753 0.9337 5.1359 H 0 0 0 0 0 0 0.4827 2.6940 5.1416 H 0 0 0 0 0 0 -0.8064 1.7405 5.8655 H 0 0 0 0 0 0 -1.5413 2.5815 3.6528 H 0 0 0 0 0 0 -1.4452 0.8362 3.6432 H 0 0 0 0 0 0 0.8181 0.9610 2.5715 H 0 0 0 0 0 0 0.7280 2.7006 2.5505 H 0 0 0 0 0 0 0.7946 0.6767 -0.1950 H 0 0 0 0 0 0 1.1840 2.3646 0.0839 H 0 0 0 0 0 0 -0.9563 3.8529 1.1119 H 0 0 0 0 0 0 -2.4347 2.9097 1.2917 H 0 0 0 0 0 0 -1.9980 4.1557 -2.3691 H 0 0 0 0 0 0 -2.7073 4.7358 -0.8647 H 0 0 0 0 0 0 -0.9707 4.9109 -1.1442 H 0 0 0 0 0 0 0.6680 0.3806 -2.8321 H 0 0 0 0 0 0 -1.6297 -2.1191 -1.9440 H 0 0 0 0 0 0 -1.0419 -3.1000 -3.2698 H 0 0 0 0 0 0 0.3197 -3.1988 -1.4226 H 0 0 0 0 0 0 1.8098 1.1548 -5.2878 H 0 0 0 0 0 0 1.4035 2.8886 -6.9910 H 0 0 0 0 0 0 -2.1378 0.7950 -8.2907 H 0 0 0 0 0 0 -1.7391 -0.9441 -6.5865 H 0 0 0 0 0 0 1.5691 -1.6915 -3.4499 H 0 0 0 0 0 0 -1.6067 2.9262 -0.6777 N 0 3 1 0 0 0 -2.4028 2.3303 -0.9064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 53 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 53 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 53 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 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 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 3 26 1 28 -1 53 1 M END > ZINC03644877 > 4_R_9_6_3_5 > 7_S_53_11_6_8 > 14_R_13_18_16_15 > 18_R_29_14_20_19 > 53_R_7_9_10_54 > 29.1988 > 5.09854e-05 > 1 > 4_R_9_6_3_5 > 7_S_53_11_6_8 > 14_R_13_18_16_15 > 18_R_29_14_20_19 > 53_R_7_9_10_54 > 4_R_9_6_3_5 > 7_S_53_11_6_8 > 14_R_13_18_16_15 > 18_R_29_14_20_19 > 53_R_7_9_10_54 > ZINC03644877-1138 $$$$ ZINC03645002 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.9454 6.5715 -0.0589 C 0 0 0 0 0 0 3.4402 5.9093 -0.9285 P 0 0 0 0 0 0 4.3109 5.2221 0.0492 O 0 0 0 0 0 0 2.6658 4.7565 -1.9026 O 0 0 0 0 0 0 2.6331 3.3860 -1.5563 C 0 0 0 0 0 0 1.6124 3.0945 -0.4411 C 0 0 1 0 0 0 0.6887 3.6403 -0.6376 H 0 0 0 0 0 0 1.3347 1.5686 -0.2572 C 0 0 1 0 0 0 1.8477 0.9659 -1.0077 H 0 0 0 0 0 0 1.9225 1.2979 1.0876 C 0 0 0 0 0 0 2.3813 2.4399 1.5837 C 0 0 0 0 0 0 2.1727 3.5280 0.8020 O 0 0 0 0 0 0 3.0730 2.6608 2.7860 N 0 0 0 0 0 0 3.7776 3.7960 3.1337 C 0 0 0 0 0 0 4.3321 3.7686 4.3208 N 0 0 0 0 0 0 3.9992 2.5105 4.8002 C 0 0 0 0 0 0 3.2135 1.7912 3.8583 C 0 0 0 0 0 0 2.7193 0.5268 4.0294 N 0 0 0 0 0 0 3.0683 0.0167 5.2135 C 0 0 0 0 0 0 3.7985 0.5776 6.1836 N 0 0 0 0 0 0 4.2788 1.8255 6.0051 C 0 0 0 0 0 0 5.0064 2.3662 6.9855 N 0 0 0 0 0 0 -0.0485 1.2665 -0.2575 O 0 0 0 0 0 0 1.7415 6.0119 0.8502 H 0 0 0 0 0 0 2.1068 7.6123 0.2126 H 0 0 0 0 0 0 1.0736 6.5185 -0.7067 H 0 0 0 0 0 0 3.6317 3.0561 -1.2659 H 0 0 0 0 0 0 2.3656 2.8386 -2.4587 H 0 0 0 0 0 0 1.9930 0.3147 1.5271 H 0 0 0 0 0 0 3.8730 4.6394 2.4560 H 0 0 0 0 0 0 2.7118 -0.9837 5.4145 H 0 0 0 0 0 0 5.3724 3.2953 6.8313 H 0 0 0 0 0 0 5.1954 1.8419 7.8218 H 0 0 0 0 0 0 -0.4775 1.9089 0.2893 H 0 0 0 0 0 0 3.9852 6.9627 -1.8035 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03645002 > 6_S_12_8_5_7 > 8_R_23_6_10_9 > -72.8383 > 0.000134081 > 1 > 6_S_12_8_5_7 > 8_R_23_6_10_9 > 6_S_12_8_5_7 > 8_R_23_6_10_9 > ZINC03645002-1139 $$$$ ZINC03645179 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.0626 7.0370 -0.9905 C 0 0 0 0 0 0 0.7714 6.8804 -0.4243 O 0 0 0 0 0 0 0.3569 5.6107 -0.0773 C 0 0 0 0 0 0 1.1204 4.4375 -0.3183 C 0 0 0 0 0 0 0.6450 3.1559 0.0446 C 0 0 0 0 0 0 1.1557 1.8146 -0.0595 C 0 0 0 0 0 0 0.2092 0.9839 0.4851 C 0 0 0 0 0 0 -0.8580 1.7533 0.9187 N 0 0 0 0 0 0 -1.6966 1.3920 1.3576 H 0 0 0 0 0 0 -0.6320 3.0888 0.6664 C 0 0 0 0 0 0 -1.3988 4.2319 0.9137 C 0 0 0 0 0 0 -0.9120 5.5021 0.5355 C 0 0 0 0 0 0 -1.6206 6.6604 0.7611 O 0 0 0 0 0 0 -2.9731 6.6347 0.4257 C 0 0 2 0 0 0 -3.0953 6.1539 -0.5487 H 0 0 0 0 0 0 -3.4536 8.0950 0.4107 C 0 0 2 0 0 0 -3.2867 8.5144 1.4051 H 0 0 0 0 0 0 -4.9495 8.1150 0.0458 C 0 0 1 0 0 0 -5.0882 7.7530 -0.9744 H 0 0 0 0 0 0 -5.7510 7.2308 1.0200 C 0 0 2 0 0 0 -5.7203 7.6481 2.0276 H 0 0 0 0 0 0 -5.0911 5.8216 1.0418 C 0 0 1 0 0 0 -5.1571 5.3779 0.0469 H 0 0 0 0 0 0 -3.7158 5.9703 1.3913 O 0 0 0 0 0 0 -5.7781 4.8045 1.9734 C 0 0 0 0 0 0 -5.1133 3.7964 2.3053 O 0 0 0 0 0 0 -7.1061 7.1444 0.6123 O 0 0 0 0 0 0 -5.3094 9.4835 0.1010 O 0 0 0 0 0 0 -2.7514 8.8571 -0.5586 O 0 0 0 0 0 0 2.1435 6.5168 -1.9457 H 0 0 0 0 0 0 2.2474 8.0951 -1.1748 H 0 0 0 0 0 0 2.8401 6.6792 -0.3142 H 0 0 0 0 0 0 2.0869 4.4862 -0.7886 H 0 0 0 0 0 0 2.1052 1.5289 -0.4867 H 0 0 0 0 0 0 0.2072 -0.0916 0.5997 H 0 0 0 0 0 0 -2.3526 4.1150 1.4123 H 0 0 0 0 0 0 -7.4444 6.4317 1.1693 H 0 0 0 0 0 0 -4.5810 9.9209 -0.3214 H 0 0 0 0 0 0 -1.8388 8.6178 -0.4439 H 0 0 0 0 0 0 -6.9729 5.0186 2.2863 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 29 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03645179 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_22_18_21 > 22_R_24_25_20_23 > 32.2996 > 0.000107133 > 1 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_22_18_21 > 22_R_24_25_20_23 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_22_18_21 > 22_R_24_25_20_23 > ZINC03645179-1140 $$$$ ZINC03645371 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.4610 6.4731 -0.7918 C 0 0 0 0 0 0 4.0034 5.7703 -2.0594 C 0 0 0 0 0 0 3.0143 4.8533 -2.0342 C 0 0 0 0 0 0 2.1552 4.2382 -0.9703 C 0 0 1 0 0 0 2.6279 3.5850 -0.2353 H 0 0 0 0 0 0 0.9066 4.9930 -0.4706 C 0 0 0 0 0 0 -0.2416 4.2586 -1.1534 C 0 0 0 0 0 0 0.1936 3.3670 -2.0620 C 0 0 0 0 0 0 1.5649 3.4870 -2.0880 N 0 0 0 0 0 0 2.4035 4.0355 -3.0459 C 0 0 0 0 0 0 2.5268 4.0506 -4.2523 O 0 0 0 0 0 0 -0.4787 2.2793 -2.9701 C 0 0 0 0 0 0 0.2896 1.4738 -3.5363 O 0 0 0 0 0 0 -1.9001 4.5774 -0.6244 S 0 0 0 0 0 0 -2.7163 5.1826 -2.1311 C 0 0 0 0 0 0 -4.1559 4.6654 -2.2511 C 0 0 0 0 0 0 -4.1548 3.2352 -2.4986 N 0 0 0 0 0 0 -5.2323 2.4523 -2.5210 C 0 0 0 0 0 0 -6.3735 2.8748 -2.3317 O 0 0 0 0 0 0 -4.9944 0.9752 -2.7951 C 0 0 0 0 0 0 4.7318 6.2024 -3.3245 C 0 0 0 0 0 0 6.1228 5.9922 -3.1888 O 0 0 0 0 0 0 5.5098 6.2534 -0.5916 H 0 0 0 0 0 0 4.3540 7.5520 -0.9021 H 0 0 0 0 0 0 3.8794 6.1612 0.0757 H 0 0 0 0 0 0 0.9078 6.0422 -0.7670 H 0 0 0 0 0 0 0.8028 4.9355 0.6129 H 0 0 0 0 0 0 -2.7078 6.2716 -2.1055 H 0 0 0 0 0 0 -2.1377 4.8909 -3.0085 H 0 0 0 0 0 0 -4.7213 4.8886 -1.3452 H 0 0 0 0 0 0 -4.6633 5.1601 -3.0797 H 0 0 0 0 0 0 -3.2287 2.8017 -2.6808 H 0 0 0 0 0 0 -4.5796 0.4948 -1.9094 H 0 0 0 0 0 0 -5.9253 0.4765 -3.0622 H 0 0 0 0 0 0 -4.2843 0.8503 -3.6138 H 0 0 0 0 0 0 4.3797 5.6865 -4.2167 H 0 0 0 0 0 0 4.5482 7.2649 -3.4878 H 0 0 0 0 0 0 6.2784 5.0601 -3.2380 H 0 0 0 0 0 0 -1.7286 2.2883 -3.0203 O 0 5 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 21 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03645371 > 4_R_9_3_6_5 > 0.857701 > 0.000110616 > 1 > 4_R_9_3_6_5 > 4_R_9_3_6_5 > ZINC03645371-1141 $$$$ ZINC03645464 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -2.6417 3.7124 -0.0646 C 0 0 0 0 0 0 -1.1871 3.2554 -0.0893 C 0 0 0 0 0 0 -1.2543 1.7970 0.0855 N 0 0 0 0 0 0 -2.5421 1.3960 0.2049 C 0 0 0 0 0 0 -2.9881 0.2639 0.3656 O 0 0 0 0 0 0 -3.3354 2.4636 0.1239 N 0 0 0 0 0 0 -0.1666 0.9810 0.1131 C 0 0 0 0 0 0 -0.1836 -0.2425 0.2394 O 0 0 0 0 0 0 1.0036 1.6324 -0.0109 N 0 0 0 0 0 0 2.3051 0.9792 -0.0281 C 0 0 0 0 0 0 3.4353 2.0091 0.1039 C 0 0 0 0 0 0 4.8238 1.3549 0.0836 C 0 0 0 0 0 0 5.9551 2.3839 0.2526 C 0 0 0 0 0 0 7.3726 1.7642 0.1825 C 0 0 1 0 0 0 7.4653 1.0985 -0.6773 H 0 0 0 0 0 0 8.4826 2.7892 0.1576 C 0 0 0 0 0 0 8.3126 3.8055 0.8579 O 0 0 0 0 0 0 8.7196 0.8151 1.2494 H 0 0 0 0 0 0 7.7529 1.7943 2.1207 H 0 0 0 0 0 0 -2.9420 4.1843 -1.0016 H 0 0 0 0 0 0 -2.8455 4.3973 0.7601 H 0 0 0 0 0 0 -0.6221 3.7204 0.7208 H 0 0 0 0 0 0 -0.7165 3.5140 -1.0398 H 0 0 0 0 0 0 -4.3393 2.3863 0.1886 H 0 0 0 0 0 0 0.9727 2.6329 -0.1175 H 0 0 0 0 0 0 2.3609 0.2553 0.7877 H 0 0 0 0 0 0 2.4046 0.4166 -0.9583 H 0 0 0 0 0 0 3.3672 2.7356 -0.7078 H 0 0 0 0 0 0 3.3106 2.5691 1.0323 H 0 0 0 0 0 0 4.8771 0.6057 0.8739 H 0 0 0 0 0 0 4.9528 0.8221 -0.8603 H 0 0 0 0 0 0 5.8701 3.1302 -0.5402 H 0 0 0 0 0 0 5.8227 2.9363 1.1851 H 0 0 0 0 0 0 9.5678 2.3558 -0.2714 O 0 5 0 0 0 0 7.7555 1.0788 1.4072 N 0 3 0 0 0 0 7.1611 0.2981 1.6202 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 18 35 1 0 0 0 19 35 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03645464 > 14_S_35_16_13_15 > -60.2027 > 0.000105525 > 1 > 14_S_35_16_13_15 > 14_S_35_16_13_15 > ZINC03645464-1142 $$$$ ZINC03645553 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.9432 6.5401 -1.8470 C 0 0 0 0 0 0 -2.0533 6.4650 -1.1111 C 0 0 0 0 0 0 -1.6833 6.0395 0.2135 C 0 0 0 0 0 0 -2.4228 5.8518 1.1775 O 0 0 0 0 0 0 -0.3500 5.8891 0.1918 N 0 0 0 0 0 0 0.1711 6.1644 -1.0162 C 0 0 0 0 0 0 1.3581 6.1025 -1.3366 O 0 0 0 0 0 0 0.4307 5.3977 1.3314 C 0 0 0 0 0 0 0.4370 3.8628 1.3700 C 0 0 0 0 0 0 0.9530 3.4137 0.1157 O 0 0 0 0 0 0 1.1131 2.0244 -0.0037 C 0 0 2 0 0 0 1.7629 1.7078 0.8252 H 0 0 0 0 0 0 1.7330 1.7437 -1.3750 C 0 0 2 0 0 0 1.0298 2.0820 -2.1387 H 0 0 0 0 0 0 1.9937 0.2425 -1.5222 C 0 0 1 0 0 0 2.7587 -0.0576 -0.8036 H 0 0 0 0 0 0 0.7099 -0.5529 -1.2490 C 0 0 1 0 0 0 0.9684 -1.6111 -1.1865 H 0 0 0 0 0 0 0.0632 -0.1251 0.0955 C 0 0 1 0 0 0 0.7258 -0.4174 0.9124 H 0 0 0 0 0 0 -0.0914 1.3074 0.1096 O 0 0 0 0 0 0 -1.3251 -0.7354 0.3382 C 0 0 0 0 0 0 -1.7369 -0.5665 1.6942 O 0 0 0 0 0 0 -0.1699 -0.3933 -2.3561 O 0 0 0 0 0 0 2.4684 -0.0252 -2.8399 O 0 0 0 0 0 0 2.9428 2.4823 -1.5043 O 0 0 0 0 0 0 -0.8775 6.8261 -2.8851 H 0 0 0 0 0 0 -3.0588 6.6785 -1.4387 H 0 0 0 0 0 0 0.0198 5.7897 2.2633 H 0 0 0 0 0 0 1.4547 5.7703 1.2734 H 0 0 0 0 0 0 -0.5685 3.4659 1.5206 H 0 0 0 0 0 0 1.0678 3.5043 2.1846 H 0 0 0 0 0 0 -2.0572 -0.2765 -0.3282 H 0 0 0 0 0 0 -1.3112 -1.8010 0.1065 H 0 0 0 0 0 0 -2.6817 -0.7647 1.7557 H 0 0 0 0 0 0 0.4075 -0.4514 -3.1384 H 0 0 0 0 0 0 3.1818 0.6187 -2.9914 H 0 0 0 0 0 0 2.7089 3.4103 -1.3238 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC03645553 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 1.42966 > 0.000126688 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03645553-1143 $$$$ ZINC03645555 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.9817 -0.1747 6.7174 C 0 0 0 0 0 0 -2.1281 1.0970 6.6672 C 0 0 0 0 0 0 -2.7989 1.9123 5.5728 C 0 0 0 0 0 0 -2.3936 3.0212 5.2305 O 0 0 0 0 0 0 -3.8529 1.2687 5.0641 N 0 0 0 0 0 0 -4.0299 0.0764 5.6444 C 0 0 0 0 0 0 -4.9088 -0.7427 5.3768 O 0 0 0 0 0 0 -4.6543 1.7706 3.9436 C 0 0 0 0 0 0 -3.9986 1.4158 2.6013 C 0 0 0 0 0 0 -3.8402 -0.0039 2.5737 O 0 0 0 0 0 0 -3.2990 -0.5228 1.3870 C 0 0 2 0 0 0 -3.9442 -0.1771 0.5662 H 0 0 0 0 0 0 -3.2768 -2.0484 1.5128 C 0 0 2 0 0 0 -2.6175 -2.3089 2.3433 H 0 0 0 0 0 0 -2.7569 -2.6631 0.2107 C 0 0 1 0 0 0 -3.4721 -2.4602 -0.5887 H 0 0 0 0 0 0 -1.3995 -2.0533 -0.1644 C 0 0 1 0 0 0 -1.1446 -2.3776 -1.1745 H 0 0 0 0 0 0 -1.4606 -0.5027 -0.1469 C 0 0 1 0 0 0 -2.1244 -0.1682 -0.9465 H 0 0 0 0 0 0 -1.9963 -0.0667 1.1176 O 0 0 0 0 0 0 -0.0929 0.1743 -0.3198 C 0 0 0 0 0 0 -0.2344 1.5665 -0.6005 O 0 0 0 0 0 0 -0.4075 -2.5728 0.7139 O 0 0 0 0 0 0 -2.6350 -4.0746 0.3731 O 0 0 0 0 0 0 -4.5893 -2.5155 1.8038 O 0 0 0 0 0 0 -2.4042 -1.0668 6.4748 H 0 0 0 0 0 0 -3.4602 -0.3125 7.6869 H 0 0 0 0 0 0 -1.0932 0.8869 6.3966 H 0 0 0 0 0 0 -2.1461 1.6440 7.6097 H 0 0 0 0 0 0 -4.7729 2.8525 4.0234 H 0 0 0 0 0 0 -5.6618 1.3531 3.9849 H 0 0 0 0 0 0 -3.0260 1.9000 2.4965 H 0 0 0 0 0 0 -4.6281 1.7383 1.7708 H 0 0 0 0 0 0 0.4557 -0.2939 -1.1378 H 0 0 0 0 0 0 0.5077 0.0403 0.5813 H 0 0 0 0 0 0 0.6278 1.9914 -0.4926 H 0 0 0 0 0 0 -0.6268 -3.5180 0.7997 H 0 0 0 0 0 0 -3.4828 -4.3639 0.7524 H 0 0 0 0 0 0 -4.8760 -2.0281 2.5964 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03645555 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > -1.52481 > 8.67058e-05 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03645555-1144 $$$$ ZINC03645570 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.6822 6.2571 0.9567 C 0 0 0 0 0 0 -2.1361 4.8192 1.2501 C 0 0 2 0 0 0 -1.6967 4.4979 2.1966 H 0 0 0 0 0 0 -1.7839 3.8209 0.1440 C 0 0 2 0 0 0 -2.1600 4.1227 -0.8340 H 0 0 0 0 0 0 -1.9907 2.3169 0.3653 C 0 0 1 0 0 0 -2.2467 2.0223 1.3854 H 0 0 0 0 0 0 -2.5933 1.4410 -0.7110 C 0 0 0 0 0 0 -1.6617 0.7175 -1.3527 C 0 0 0 0 0 0 -0.2394 1.0551 -0.9061 C 0 0 2 0 0 0 0.2193 0.2170 -0.3814 H 0 0 0 0 0 0 -0.5855 2.1223 0.0284 N 0 0 0 0 0 0 -0.2777 3.4605 0.0905 C 0 0 0 0 0 0 0.7723 4.0625 0.0305 O 0 0 0 0 0 0 0.6391 1.5227 -2.0754 C 0 0 0 0 0 0 0.2033 2.4276 -2.8277 O 0 0 0 0 0 0 -2.0207 -0.5080 -2.5913 S 0 0 0 0 0 0 -1.7402 0.3338 -4.1835 C 0 0 0 0 0 0 -0.3866 -0.0482 -4.8267 C 0 0 0 0 0 0 1.4763 0.8257 -5.0160 H 0 0 0 0 0 0 0.2603 1.7538 -5.7241 H 0 0 0 0 0 0 -3.5434 4.8462 1.4134 O 0 0 0 0 0 0 -2.1007 6.6318 0.0224 H 0 0 0 0 0 0 -1.9839 6.9344 1.7564 H 0 0 0 0 0 0 -0.5960 6.3185 0.8769 H 0 0 0 0 0 0 -3.6601 1.3638 -0.8600 H 0 0 0 0 0 0 -2.5500 0.0338 -4.8489 H 0 0 0 0 0 0 -1.8516 1.4101 -4.0434 H 0 0 0 0 0 0 0.1308 -0.7750 -4.1977 H 0 0 0 0 0 0 -0.5390 -0.5305 -5.7923 H 0 0 0 0 0 0 -3.9390 5.1361 0.6056 H 0 0 0 0 0 0 1.5596 0.7787 -2.4707 O 0 5 0 0 0 0 0.5096 1.1107 -4.9970 N 0 3 0 0 0 0 0.4637 1.6353 -4.0914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 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 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 33 1 0 0 0 20 33 1 0 0 0 21 33 1 0 0 0 22 31 1 0 0 0 33 34 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC03645570 > 2_R_22_4_1_3 > 4_S_13_2_6_5 > 6_S_12_8_4_7 > 10_R_12_9_15_11 > -66.2774 > 6.87991e-05 > 1 > 2_R_22_4_1_3 > 4_S_13_2_6_5 > 6_S_12_8_4_7 > 10_R_12_9_15_11 > 2_R_22_4_1_3 > 4_S_13_2_6_5 > 6_S_12_8_4_7 > 10_R_12_9_15_11 > ZINC03645570-1145 $$$$ ZINC03646900 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.0967 8.3694 -0.0520 C 0 0 0 0 0 0 -3.0391 7.4279 -0.1150 O 0 0 0 0 0 0 -3.3000 6.1396 0.1367 C 0 0 0 0 0 0 -4.4102 5.6968 0.4311 O 0 0 0 0 0 0 -2.0862 5.3211 0.0206 C 0 0 0 0 0 0 -2.1220 3.9866 0.2221 C 0 0 0 0 0 0 -0.9203 3.1854 0.1029 C 0 0 0 0 0 0 -1.1071 1.7197 -0.1932 C 0 0 0 0 0 0 -2.2181 1.2033 -0.3155 O 0 0 0 0 0 0 0.0134 0.9831 -0.3225 N 0 0 0 0 0 0 -0.1029 0.0096 -0.5421 H 0 0 0 0 0 0 1.2759 1.4334 -0.2116 C 0 0 0 0 0 0 2.2412 0.6952 -0.3751 O 0 0 0 0 0 0 1.3936 2.8084 0.1298 N 0 0 0 0 0 0 0.2740 3.6646 0.2496 N 0 0 0 0 0 0 2.7500 3.4678 0.1206 C 0 0 2 0 0 0 3.4939 2.6741 0.2205 H 0 0 0 0 0 0 2.8866 4.5245 1.2260 C 0 0 0 0 0 0 2.6996 5.8196 0.4588 C 0 0 2 0 0 0 1.6379 6.0466 0.3530 H 0 0 0 0 0 0 3.3049 5.4668 -0.9055 C 0 0 1 0 0 0 4.3949 5.4895 -0.8430 H 0 0 0 0 0 0 2.8740 4.1222 -1.1049 O 0 0 0 0 0 0 2.7948 6.3509 -2.0549 C 0 0 0 0 0 0 3.6083 6.1943 -3.2037 O 0 0 0 0 0 0 3.3636 6.8886 1.1061 O 0 0 0 0 0 0 -4.8785 8.1240 -0.7721 H 0 0 0 0 0 0 -4.5379 8.3920 0.9453 H 0 0 0 0 0 0 -3.7220 9.3666 -0.2820 H 0 0 0 0 0 0 -1.1677 5.8322 -0.2324 H 0 0 0 0 0 0 -3.0545 3.4930 0.4640 H 0 0 0 0 0 0 2.1798 4.3729 2.0422 H 0 0 0 0 0 0 3.8996 4.4562 1.6259 H 0 0 0 0 0 0 1.7549 6.1198 -2.2883 H 0 0 0 0 0 0 2.8358 7.3989 -1.7547 H 0 0 0 0 0 0 3.2536 6.7173 -3.9057 H 0 0 0 0 0 0 2.9666 7.0313 1.9522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC03646900 > 16_S_23_14_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 28.7809 > 0.000106755 > 1 > 16_S_23_14_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 16_S_23_14_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > ZINC03646900-1146 $$$$ ZINC03647299 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.4016 -7.6874 7.0626 C 0 0 0 0 0 0 0.3802 -6.3832 6.8367 C 0 0 0 0 0 0 0.5381 -6.0820 5.4093 N 0 0 0 0 0 0 1.5699 -6.4867 4.6600 C 0 0 0 0 0 0 2.5030 -7.1910 5.0484 O 0 0 0 0 0 0 1.4653 -5.9783 3.2386 C 0 0 0 0 0 0 0.0868 -5.3082 3.2233 C 0 0 2 0 0 0 0.1319 -4.2733 2.9030 H 0 0 0 0 0 0 -0.3436 -5.3865 4.6806 C 0 0 0 0 0 0 -1.3812 -4.8795 5.1181 O 0 0 0 0 0 0 -1.0684 -6.2783 2.1600 S 0 0 0 0 0 0 -1.4740 -7.4846 2.8988 O 0 0 0 0 0 0 -0.4836 -6.4581 0.8223 O 0 0 0 0 0 0 -2.5773 -5.2391 1.9818 C 0 0 0 0 0 0 -2.5401 -4.3791 0.6984 C 0 0 1 0 0 0 -2.3115 -5.0419 -0.1337 H 0 0 0 0 0 0 -3.9213 -3.7528 0.4277 C 0 0 0 0 0 0 -1.4832 -3.2640 0.8237 C 0 0 0 0 0 0 -1.5125 -2.5976 1.8580 O 0 0 0 0 0 0 -0.6174 -3.0310 -0.1927 N 0 0 0 0 0 0 -0.7103 -3.6454 -1.5206 C 0 0 0 0 0 0 0.2926 -2.9121 -2.4120 C 0 0 0 0 0 0 1.2902 -2.3003 -1.4456 C 0 0 0 0 0 0 0.5035 -2.0735 -0.1433 C 0 0 2 0 0 0 0.0903 -1.0648 -0.1162 H 0 0 0 0 0 0 1.4374 -2.2641 1.0649 C 0 0 0 0 0 0 1.7868 -3.4350 1.3358 O 0 0 0 0 0 0 -1.4013 -7.6289 6.6300 H 0 0 0 0 0 0 0.1105 -8.5376 6.6102 H 0 0 0 0 0 0 -0.5120 -7.8944 8.1270 H 0 0 0 0 0 0 1.3611 -6.4538 7.3100 H 0 0 0 0 0 0 -0.1295 -5.5556 7.3334 H 0 0 0 0 0 0 1.5495 -6.7968 2.5246 H 0 0 0 0 0 0 2.2619 -5.2616 3.0413 H 0 0 0 0 0 0 -2.6753 -4.6279 2.8793 H 0 0 0 0 0 0 -3.4150 -5.9291 1.9599 H 0 0 0 0 0 0 -4.6840 -4.5186 0.2890 H 0 0 0 0 0 0 -4.2338 -3.1118 1.2537 H 0 0 0 0 0 0 -3.9030 -3.1393 -0.4739 H 0 0 0 0 0 0 -0.4234 -4.6952 -1.4340 H 0 0 0 0 0 0 -1.7179 -3.5926 -1.9341 H 0 0 0 0 0 0 0.7626 -3.5648 -3.1480 H 0 0 0 0 0 0 -0.2169 -2.1123 -2.9503 H 0 0 0 0 0 0 1.7371 -1.3787 -1.8178 H 0 0 0 0 0 0 2.1042 -3.0101 -1.2815 H 0 0 0 0 0 0 1.8294 -1.2372 1.6561 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 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 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 M CHG 1 46 -1 M END > ZINC03647299 > 7_R_11_9_6_8 > 15_S_14_18_17_16 > 24_R_20_26_23_25 > -68.1876 > 6.95952e-05 > 1 > 7_R_11_9_6_8 > 15_S_14_18_17_16 > 24_R_20_26_23_25 > 7_R_11_9_6_8 > 15_S_14_18_17_16 > 24_R_20_26_23_25 > ZINC03647299-1147 $$$$ ZINC03649067 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.3859 3.0619 2.4577 C 0 0 0 0 0 0 1.2952 3.2218 3.3811 N 0 0 0 0 0 0 1.5959 1.9268 3.7899 C 0 0 0 0 0 0 2.4759 1.3614 4.7509 C 0 0 0 0 0 0 2.5237 0.0055 4.8418 N 0 0 0 0 0 0 1.7419 -0.7378 4.0655 C 0 0 0 0 0 0 0.8599 -0.3653 3.1420 N 0 0 0 0 0 0 0.8263 0.9944 3.0406 C 0 0 0 0 0 0 0.0443 1.7545 2.1910 N 0 0 0 0 0 0 -0.9121 1.2577 1.2261 C 0 0 2 0 0 0 -1.3875 0.3573 1.6190 H 0 0 0 0 0 0 -0.2921 1.0172 -0.1445 C 0 0 0 0 0 0 -1.3132 1.3592 -1.0559 O 0 0 0 0 0 0 -2.0907 2.2880 -0.3753 C 0 0 1 0 0 0 -3.1347 2.0335 -0.5643 H 0 0 0 0 0 0 -1.8845 2.2198 0.9978 O 0 0 0 0 0 0 -1.7979 3.7119 -0.8835 C 0 0 0 0 0 0 -0.4610 4.1155 -0.6492 O 0 0 0 0 0 0 1.8502 -2.0822 4.2514 N 0 0 0 0 0 0 3.2449 2.1368 5.5360 N 0 0 0 0 0 0 3.7144 1.8134 6.8652 C 0 0 0 0 0 0 5.2067 1.7675 7.1192 C 0 0 0 0 0 0 4.3865 0.5124 7.2698 C 0 0 0 0 0 0 2.8953 2.6243 7.8681 C 0 0 0 0 0 0 2.9934 2.3751 9.0868 O 0 0 0 0 0 0 -0.0635 3.8997 1.9435 H 0 0 0 0 0 0 0.0390 -0.0164 -0.2467 H 0 0 0 0 0 0 0.5656 1.6765 -0.2872 H 0 0 0 0 0 0 -2.0099 3.7480 -1.9527 H 0 0 0 0 0 0 -2.4792 4.4037 -0.3863 H 0 0 0 0 0 0 -0.3291 4.9779 -1.0117 H 0 0 0 0 0 0 1.0735 -2.6356 3.9336 H 0 0 0 0 0 0 2.2953 -2.3549 5.1140 H 0 0 0 0 0 0 2.7412 2.9858 5.8565 H 0 0 0 0 0 0 5.8633 1.8411 6.2562 H 0 0 0 0 0 0 5.5744 2.2381 8.0296 H 0 0 0 0 0 0 4.1947 0.1513 8.2784 H 0 0 0 0 0 0 4.5265 -0.2598 6.5189 H 0 0 0 0 0 0 2.1882 3.5161 7.3394 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03649067 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > -49.79 > 7.6848e-05 > 1 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > ZINC03649067-1148 $$$$ ZINC03650226 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -3.9140 -1.2197 -8.6520 C 0 0 0 0 0 0 -4.2308 0.1711 -8.0955 C 0 0 0 0 0 0 -3.7256 0.2715 -6.7765 O 0 0 0 0 0 0 -3.8914 1.4189 -6.0956 C 0 0 0 0 0 0 -4.4673 2.4145 -6.5387 O 0 0 0 0 0 0 -3.2971 1.3481 -4.7347 C 0 0 0 0 0 0 -2.6050 0.2630 -4.1108 C 0 0 0 0 0 0 -2.2305 0.6444 -2.8504 C 0 0 0 0 0 0 -2.6773 1.9370 -2.7001 N 0 0 0 0 0 0 -2.4889 2.4847 -1.8564 H 0 0 0 0 0 0 -3.3268 2.3864 -3.8325 C 0 0 0 0 0 0 -3.8868 3.7724 -3.8896 C 0 0 0 0 0 0 -1.5037 -0.0520 -1.7421 C 0 0 2 0 0 0 -2.1938 -0.2007 -0.9094 H 0 0 0 0 0 0 -0.2531 0.7278 -1.2364 C 0 0 1 0 0 0 0.1856 1.2927 -2.0609 H 0 0 0 0 0 0 -0.5125 1.6419 -0.0119 C 0 0 1 0 0 0 -0.9425 1.0599 0.8051 H 0 0 0 0 0 0 0.7524 2.3595 0.4923 C 0 0 0 0 0 0 0.3690 3.3912 1.3981 O 0 0 0 0 0 0 -1.3908 2.7097 -0.3015 O 0 0 0 0 0 0 0.6874 -0.2588 -0.8689 O 0 0 0 0 0 0 -1.1031 -1.3490 -2.1731 O 0 0 0 0 0 0 -4.2916 -1.3256 -9.6690 H 0 0 0 0 0 0 -2.8385 -1.3965 -8.6738 H 0 0 0 0 0 0 -4.3712 -1.9988 -8.0418 H 0 0 0 0 0 0 -5.3088 0.3396 -8.0928 H 0 0 0 0 0 0 -3.7795 0.9403 -8.7242 H 0 0 0 0 0 0 -2.4022 -0.6989 -4.5587 H 0 0 0 0 0 0 -4.9633 3.7468 -4.0608 H 0 0 0 0 0 0 -3.7078 4.3174 -2.9625 H 0 0 0 0 0 0 -3.4330 4.3385 -4.7035 H 0 0 0 0 0 0 1.4217 1.6502 0.9828 H 0 0 0 0 0 0 1.3056 2.7987 -0.3399 H 0 0 0 0 0 0 1.1545 3.7573 1.7818 H 0 0 0 0 0 0 -1.1172 3.3575 0.3516 H 0 0 0 0 0 0 0.3548 -1.0194 -1.3536 H 0 0 0 0 0 0 -1.8683 -1.7481 -2.5622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 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 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03650226 > 13_R_23_15_8_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > 14.3052 > 8.39028e-05 > 1 > 13_R_23_15_8_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > 13_R_23_15_8_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > ZINC03650226-1149 $$$$ ZINC03650547 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -3.2231 7.0958 4.1201 C 0 0 0 0 0 0 -4.2656 6.2688 4.8584 C 0 0 0 0 0 0 -4.6859 6.6451 6.0897 C 0 0 0 0 0 0 -5.6825 5.8414 6.8190 C 0 0 0 0 0 0 -6.1021 6.1458 7.9356 O 0 0 0 0 0 0 -6.1581 4.6334 6.1293 C 0 0 0 0 0 0 -5.6858 4.3385 4.9044 C 0 0 0 0 0 0 -4.7494 5.1122 4.2157 N 0 0 0 0 0 0 -4.4173 4.7340 2.8444 C 0 0 0 0 0 0 -3.2646 3.7179 2.7982 C 0 0 0 0 0 0 -2.9144 3.2825 1.3674 C 0 0 0 0 0 0 -1.7197 2.3125 1.3293 C 0 0 0 0 0 0 -1.3386 1.8543 -0.1005 C 0 0 1 0 0 0 -1.3687 2.6907 -0.8009 H 0 0 0 0 0 0 0.0063 1.1716 -0.1768 C 0 0 0 0 0 0 0.2803 0.3970 0.7599 O 0 0 0 0 0 0 -1.9479 -0.0136 0.0541 H 0 0 0 0 0 0 -3.1286 0.9718 -0.6357 H 0 0 0 0 0 0 -7.0534 3.8824 6.7788 O 0 0 0 0 0 0 -3.7049 7.7615 3.4035 H 0 0 0 0 0 0 -2.6565 7.7134 4.8181 H 0 0 0 0 0 0 -2.4984 6.4765 3.5931 H 0 0 0 0 0 0 -4.3049 7.5319 6.5728 H 0 0 0 0 0 0 -6.0149 3.4530 4.3799 H 0 0 0 0 0 0 -4.1738 5.6160 2.2519 H 0 0 0 0 0 0 -5.3026 4.3073 2.3711 H 0 0 0 0 0 0 -3.5298 2.8424 3.3925 H 0 0 0 0 0 0 -2.3827 4.1479 3.2750 H 0 0 0 0 0 0 -2.6789 4.1669 0.7725 H 0 0 0 0 0 0 -3.7897 2.8221 0.9089 H 0 0 0 0 0 0 -1.9096 1.4493 1.9702 H 0 0 0 0 0 0 -0.8556 2.8135 1.7717 H 0 0 0 0 0 0 -7.1926 4.3284 7.6066 H 0 0 0 0 0 0 0.5200 1.1799 -1.3103 O 0 5 0 0 0 0 -2.1518 0.7472 -0.5800 N 0 3 0 0 0 0 -1.7443 0.5075 -1.4743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 35 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 17 35 1 0 0 0 18 35 1 0 0 0 19 33 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03650547 > 13_S_35_15_12_14 > -92.1677 > 5.42912e-05 > 1 > 13_S_35_15_12_14 > 13_S_35_15_12_14 > ZINC03650547-1150 $$$$ ZINC03650597 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.0204 2.4357 -3.4509 C 0 0 0 0 0 0 0.2792 2.6774 -4.8127 C 0 0 0 0 0 0 0.4670 1.5960 -5.6999 C 0 0 0 0 0 0 0.1982 0.2829 -5.2631 C 0 0 0 0 0 0 -0.0691 0.0398 -3.9027 C 0 0 0 0 0 0 -0.0792 1.1097 -2.9816 C 0 0 0 0 0 0 -0.0803 0.8210 -1.4931 C 0 0 0 0 0 0 1.3059 0.3261 -1.0230 C 0 0 0 0 0 0 2.4983 1.9611 -0.3801 H 0 0 0 0 0 0 3.2675 0.9316 -1.4287 H 0 0 0 0 0 0 1.1177 1.8147 -6.8950 O 0 0 0 0 0 0 2.5305 1.7670 -6.8016 C 0 0 2 0 0 0 2.9642 2.5627 -7.4100 H 0 0 0 0 0 0 2.9824 0.3704 -7.2835 C 0 0 2 0 0 0 2.4164 -0.3922 -6.7495 H 0 0 0 0 0 0 4.4826 0.1931 -7.0057 C 0 0 1 0 0 0 5.0694 0.9354 -7.5499 H 0 0 0 0 0 0 4.7359 0.3052 -5.4980 C 0 0 2 0 0 0 4.1804 -0.4814 -4.9840 H 0 0 0 0 0 0 4.2427 1.6935 -5.0132 C 0 0 1 0 0 0 4.9057 2.4782 -5.3799 H 0 0 0 0 0 0 2.9285 1.9643 -5.4776 O 0 0 0 0 0 0 4.1425 1.7933 -3.4762 C 0 0 0 0 0 0 4.4319 0.8164 -2.7427 O 0 0 0 0 0 0 6.1131 0.1344 -5.2031 O 0 0 0 0 0 0 4.7857 -1.1004 -7.4946 O 0 0 0 0 0 0 2.7893 0.2197 -8.6815 O 0 0 0 0 0 0 0.0035 3.2732 -2.7688 H 0 0 0 0 0 0 0.4906 3.6838 -5.1433 H 0 0 0 0 0 0 0.3080 -0.5502 -5.9407 H 0 0 0 0 0 0 -0.1732 -0.9808 -3.5642 H 0 0 0 0 0 0 -0.8344 0.0589 -1.2903 H 0 0 0 0 0 0 -0.3862 1.7088 -0.9376 H 0 0 0 0 0 0 1.2662 0.0011 0.0168 H 0 0 0 0 0 0 1.6029 -0.5447 -1.6099 H 0 0 0 0 0 0 6.1675 0.1326 -4.2539 H 0 0 0 0 0 0 4.3664 -1.1286 -8.3463 H 0 0 0 0 0 0 1.8899 0.4605 -8.8595 H 0 0 0 0 0 0 2.3637 1.3437 -1.1578 N 0 3 0 0 0 0 2.2951 1.9255 -2.0013 H 0 0 0 0 0 0 3.5394 2.7746 -2.9831 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 39 1 0 0 0 9 39 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC03650597 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_R_22_23_18_21 > -51.125 > 8.66519e-05 > 1 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_R_22_23_18_21 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_R_22_23_18_21 > ZINC03650597-1151 $$$$ ZINC03651110 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.2733 0.7758 2.5277 C 0 0 0 0 0 0 -2.9878 0.6514 1.1828 C 0 0 0 0 0 0 -4.1293 -0.2769 1.1239 C 0 0 0 0 0 0 -4.6115 -0.9905 2.2445 C 0 0 0 0 0 0 -5.6407 -1.9396 2.0993 C 0 0 0 0 0 0 -6.2004 -2.1971 0.8309 C 0 0 0 0 0 0 -5.7537 -1.4414 -0.2789 C 0 0 0 0 0 0 -4.7210 -0.4954 -0.1355 C 0 0 0 0 0 0 -4.3100 0.1865 -1.2529 O 0 0 0 0 0 0 -3.2788 1.0811 -1.2511 C 0 0 0 0 0 0 -3.0279 1.7169 -2.2757 O 0 0 0 0 0 0 -2.5622 1.2671 0.0492 C 0 0 0 0 0 0 -1.2808 2.0947 -0.0313 C 0 0 0 0 0 0 -0.0353 1.2123 -0.0400 C 0 0 0 0 0 0 -0.1663 0.0180 -0.3925 O 0 0 0 0 0 0 -7.1940 -3.2122 0.7494 N 0 0 0 0 0 0 -7.5540 -3.9291 -0.3292 C 0 0 0 0 0 0 -7.1603 -3.7414 -1.4783 O 0 0 0 0 0 0 -8.5336 -5.0789 -0.1307 C 0 0 0 0 0 0 -7.6106 -6.4021 -1.3788 H 0 0 0 0 0 0 -9.2739 -6.5588 -1.4060 H 0 0 0 0 0 0 -2.9565 1.1332 3.2970 H 0 0 0 0 0 0 -1.8755 -0.1941 2.8267 H 0 0 0 0 0 0 -1.4280 1.4610 2.5092 H 0 0 0 0 0 0 -4.1741 -0.8427 3.2203 H 0 0 0 0 0 0 -5.9620 -2.4849 2.9744 H 0 0 0 0 0 0 -6.1681 -1.5704 -1.2666 H 0 0 0 0 0 0 -1.2245 2.7904 0.8034 H 0 0 0 0 0 0 -1.2456 2.7192 -0.9227 H 0 0 0 0 0 0 -7.5804 -3.4809 1.6415 H 0 0 0 0 0 0 -8.2735 -5.6669 0.7508 H 0 0 0 0 0 0 -9.5356 -4.6709 0.0108 H 0 0 0 0 0 0 1.0236 1.7431 0.3523 O 0 5 0 0 0 0 -8.4976 -5.9205 -1.3421 N 0 3 0 0 0 0 -8.4868 -5.2622 -2.1153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 34 1 0 0 0 20 34 1 0 0 0 21 34 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03651110 > -56.7213 > 0.000144174 > 1 > ZINC03651110-1152 $$$$ ZINC03651524 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.3118 3.2415 4.6477 C 0 0 0 0 0 0 -2.4320 2.7562 3.5141 C 0 0 0 0 0 0 -2.8241 1.6401 2.7441 C 0 0 0 0 0 0 -2.0048 1.1865 1.6911 C 0 0 0 0 0 0 -0.7942 1.8507 1.4136 C 0 0 0 0 0 0 -0.3943 2.9632 2.1810 C 0 0 0 0 0 0 -1.2158 3.4153 3.2330 C 0 0 0 0 0 0 0.2298 1.2779 0.0589 S 0 0 0 0 0 0 0.2029 -0.1918 0.0297 O 0 0 0 0 0 0 1.4974 2.0261 0.0445 O 0 0 0 0 0 0 -0.7071 1.8182 -1.2331 O 0 0 0 0 0 0 -0.5529 3.1922 -1.5392 C 0 0 0 0 0 0 -1.5964 3.5848 -2.5865 C 0 0 1 0 0 0 -2.5883 3.2338 -2.2950 H 0 0 0 0 0 0 -1.6389 5.0802 -2.8865 C 0 0 1 0 0 0 -0.6253 5.4813 -2.9561 H 0 0 0 0 0 0 -2.3250 5.1007 -4.2369 C 0 0 2 0 0 0 -3.4086 5.0289 -4.1192 H 0 0 0 0 0 0 -1.7795 3.8276 -4.9105 C 0 0 1 0 0 0 -0.9590 4.0772 -5.5859 H 0 0 0 0 0 0 -1.2598 3.0249 -3.8507 O 0 0 0 0 0 0 -2.8559 3.0050 -5.6334 C 0 0 0 0 0 0 -2.2199 1.9928 -6.3818 O 0 0 0 0 0 0 -1.9749 6.3015 -4.9005 O 0 0 0 0 0 0 -2.4109 5.8182 -1.9659 O 0 0 0 0 0 0 -3.0342 2.7457 5.5782 H 0 0 0 0 0 0 -3.2090 4.3180 4.7880 H 0 0 0 0 0 0 -4.3621 3.0290 4.4454 H 0 0 0 0 0 0 -3.7515 1.1277 2.9581 H 0 0 0 0 0 0 -2.2925 0.3323 1.0943 H 0 0 0 0 0 0 0.5387 3.4620 1.9595 H 0 0 0 0 0 0 -0.9081 4.2675 3.8226 H 0 0 0 0 0 0 -0.6945 3.7915 -0.6390 H 0 0 0 0 0 0 0.4551 3.3874 -1.9075 H 0 0 0 0 0 0 -3.5607 2.5661 -4.9256 H 0 0 0 0 0 0 -3.4261 3.6331 -6.3189 H 0 0 0 0 0 0 -1.6422 1.5257 -5.7915 H 0 0 0 0 0 0 -2.2813 6.2587 -5.7949 H 0 0 0 0 0 0 -2.4881 6.6908 -2.3296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03651524 > 13_S_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 27.2653 > 0.000146123 > 1 > 13_S_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC03651524-1153 $$$$ ZINC03651784 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.0667 6.0697 -0.0374 C 0 0 0 0 0 0 1.2023 4.6658 -0.7948 S 0 0 0 0 0 0 1.2644 3.4624 0.5518 C 0 0 0 0 0 0 0.6315 2.1192 0.1575 C 0 0 0 0 0 0 0.6128 1.0777 1.2943 C 0 0 2 0 0 0 1.5702 1.0738 1.8185 H 0 0 0 0 0 0 0.3557 -0.3259 0.7462 C 0 0 0 0 0 0 -0.7988 -0.7499 0.7600 O 0 0 0 0 0 0 1.4021 -1.0582 0.3407 N 0 0 0 0 0 0 1.3509 -2.5156 0.1930 C 0 0 0 0 0 0 1.8239 -3.1848 1.5058 C 0 0 2 0 0 0 2.9103 -3.2810 1.5211 H 0 0 0 0 0 0 1.1759 -4.5132 1.7819 C 0 0 0 0 0 0 0.3143 -4.3779 2.7828 C 0 0 0 0 0 0 0.2845 -2.9324 3.2076 C 0 0 2 0 0 0 -0.6271 -2.5117 2.7745 H 0 0 0 0 0 0 1.4247 -2.3699 2.6150 O 0 0 0 0 0 0 0.3100 -2.6214 4.6281 N 0 0 0 0 0 0 0.6895 -3.5583 5.5821 C 0 0 0 0 0 0 0.7639 -3.2535 6.8973 C 0 0 0 0 0 0 0.4444 -1.8936 7.2679 C 0 0 0 0 0 0 0.1102 -1.0045 6.3574 N 0 0 0 0 0 0 0.0346 -1.2975 5.0273 C 0 0 0 0 0 0 -0.2551 -0.4216 4.2070 O 0 0 0 0 0 0 0.4831 -1.4920 8.5433 N 0 0 0 0 0 0 -0.4500 2.2942 2.6331 H 0 0 0 0 0 0 -1.3290 1.1172 1.8271 H 0 0 0 0 0 0 2.1156 6.9014 -0.7414 H 0 0 0 0 0 0 1.5443 6.4112 0.8565 H 0 0 0 0 0 0 3.0861 5.7955 0.2352 H 0 0 0 0 0 0 0.7541 3.8960 1.4123 H 0 0 0 0 0 0 2.3081 3.3198 0.8369 H 0 0 0 0 0 0 1.1998 1.7269 -0.6888 H 0 0 0 0 0 0 -0.3783 2.2803 -0.2253 H 0 0 0 0 0 0 2.3242 -0.6479 0.3508 H 0 0 0 0 0 0 0.3387 -2.8390 -0.0607 H 0 0 0 0 0 0 1.9821 -2.8285 -0.6398 H 0 0 0 0 0 0 1.4017 -5.4186 1.2369 H 0 0 0 0 0 0 -0.3216 -5.1446 3.2014 H 0 0 0 0 0 0 0.9398 -4.5694 5.2986 H 0 0 0 0 0 0 1.0543 -4.0145 7.6076 H 0 0 0 0 0 0 0.7284 -2.1265 9.2881 H 0 0 0 0 0 0 0.2399 -0.5353 8.7521 H 0 0 0 0 0 0 -0.4534 1.3569 2.2723 N 0 3 0 0 0 0 -0.3524 0.6840 3.0448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 44 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 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 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03651784 > 5_R_44_7_4_6 > 11_S_17_10_13_12 > 15_S_17_18_14_16 > -80.8637 > 6.7013e-05 > 1 > 5_R_44_7_4_6 > 11_S_17_10_13_12 > 15_S_17_18_14_16 > 5_R_44_7_4_6 > 11_S_17_10_13_12 > 15_S_17_18_14_16 > ZINC03651784-1154 $$$$ ZINC03651870 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.7583 0.3560 -5.2243 C 0 0 0 0 0 0 6.1628 0.2641 -3.7934 C 0 0 0 0 0 0 6.2192 -1.1381 -3.1533 C 0 0 2 0 0 0 7.2216 -1.5395 -3.0026 H 0 0 0 0 0 0 5.3459 -2.0000 -4.0914 C 0 0 0 0 0 0 4.2323 -1.0152 -4.5002 C 0 0 0 0 0 0 4.6187 0.2726 -3.7297 C 0 0 1 0 0 0 4.1432 1.1723 -4.1224 H 0 0 0 0 0 0 4.3234 0.0472 -2.2252 C 0 0 2 0 0 0 4.4650 0.9884 -1.6928 H 0 0 0 0 0 0 5.4198 -0.9715 -1.8393 C 0 0 0 0 0 0 3.0062 -0.4657 -2.0238 O 0 0 0 0 0 0 2.3062 -0.0362 -0.8909 C 0 0 2 0 0 0 0.8620 -0.6084 -1.0625 C 0 0 2 0 0 0 0.5285 -0.4091 -2.0825 H 0 0 0 0 0 0 -0.0909 0.0461 -0.0568 C 0 0 1 0 0 0 0.1900 -0.1936 0.9700 H 0 0 0 0 0 0 -0.0702 1.5504 -0.2507 C 0 0 2 0 0 0 -0.3219 1.8157 -1.2795 H 0 0 0 0 0 0 1.3750 2.0218 0.0365 C 0 0 1 0 0 0 1.6570 1.7550 1.0547 H 0 0 0 0 0 0 2.2530 1.3669 -0.8888 O 0 0 0 0 0 0 1.5230 3.5544 -0.0351 C 0 0 0 0 0 0 2.6523 4.0220 -0.2962 O 0 0 0 0 0 0 -1.0623 2.1144 0.5953 O 0 0 0 0 0 0 -1.4216 -0.3915 -0.2620 O 0 0 0 0 0 0 0.7417 -1.9869 -0.7696 O 0 0 0 0 0 0 3.0331 -0.5383 0.3787 C 0 0 0 0 0 0 6.8668 1.3806 -2.9762 C 0 0 0 0 0 0 6.5633 1.3381 -5.6559 H 0 0 0 0 0 0 7.8397 0.2207 -5.2015 H 0 0 0 0 0 0 6.3720 -0.3736 -5.9320 H 0 0 0 0 0 0 5.9065 -2.3498 -4.9581 H 0 0 0 0 0 0 4.9452 -2.8823 -3.5906 H 0 0 0 0 0 0 3.2402 -1.3841 -4.2387 H 0 0 0 0 0 0 4.2239 -0.8459 -5.5763 H 0 0 0 0 0 0 6.0438 -0.5832 -1.0347 H 0 0 0 0 0 0 4.9997 -1.9148 -1.4895 H 0 0 0 0 0 0 -0.7872 3.0450 0.6249 H 0 0 0 0 0 0 -1.9234 0.3485 0.0759 H 0 0 0 0 0 0 -0.1912 -2.0877 -0.6169 H 0 0 0 0 0 0 3.2034 -1.6118 0.3014 H 0 0 0 0 0 0 3.9906 -0.0318 0.4922 H 0 0 0 0 0 0 2.4425 -0.3512 1.2726 H 0 0 0 0 0 0 6.6027 1.4178 -1.9215 H 0 0 0 0 0 0 7.9500 1.2656 -3.0135 H 0 0 0 0 0 0 6.6296 2.3631 -3.3858 H 0 0 0 0 0 0 0.5018 4.2380 0.2197 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 29 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 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC03651870 > 3_R_2_11_5_4 > 7_R_9_2_6_8 > 9_S_12_7_11_10 > 13_S_22_12_14_28 > 14_S_27_13_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_R_22_23_18_21 > 69.37 > 9.8492e-05 > 1 > 3_R_2_11_5_4 > 7_R_9_2_6_8 > 9_S_12_7_11_10 > 13_S_22_12_14_28 > 14_S_27_13_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_R_22_23_18_21 > 3_R_2_11_5_4 > 7_R_9_2_6_8 > 9_S_12_7_11_10 > 13_S_22_12_14_28 > 14_S_27_13_16_15 > 16_R_26_14_18_17 > 18_R_25_20_16_19 > 20_R_22_23_18_21 > ZINC03651870-1155 $$$$ ZINC03652099 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.1730 0.4849 -1.3804 C 0 0 0 0 0 0 -0.0143 1.2546 -0.4523 C 0 0 0 0 0 0 -0.2143 1.7620 0.9732 C 0 0 0 0 0 0 -1.0009 3.0526 0.7662 C 0 0 0 0 0 0 -1.8670 2.7909 -0.4800 C 0 0 1 0 0 0 -2.8686 2.5148 -0.1427 H 0 0 0 0 0 0 -1.9785 4.0530 -1.3763 C 0 0 0 0 0 0 -2.7312 3.8593 -2.6159 N 0 0 0 0 0 0 -2.2704 3.2578 -3.7170 C 0 0 0 0 0 0 -1.2193 2.6151 -3.6866 O 0 0 0 0 0 0 -3.1548 3.2677 -4.9348 C 0 0 0 0 0 0 -3.0684 2.1688 -5.8166 C 0 0 0 0 0 0 -3.8418 2.1021 -6.9891 C 0 0 0 0 0 0 -4.7228 3.1682 -7.3121 C 0 0 0 0 0 0 -4.8099 4.2700 -6.4346 C 0 0 0 0 0 0 -4.0347 4.3426 -5.2458 C 0 0 0 0 0 0 -4.1116 5.4140 -4.3748 O 0 0 0 0 0 0 -4.8434 6.5684 -4.7723 C 0 0 0 0 0 0 -5.4915 3.1781 -8.4183 N 0 0 0 0 0 0 -3.6561 0.6119 -7.9989 S 0 0 0 0 0 0 -3.8439 0.9594 -9.4139 O 0 0 0 0 0 0 -2.4760 -0.1414 -7.5515 O 0 0 0 0 0 0 -5.0110 -0.3156 -7.5562 N 0 0 0 0 0 0 -2.4929 0.0554 -0.4297 H 0 0 0 0 0 0 -3.0617 0.7985 -1.9302 H 0 0 0 0 0 0 -1.6899 -0.3002 -1.9644 H 0 0 0 0 0 0 0.2111 0.1871 -0.4926 H 0 0 0 0 0 0 0.8244 1.7788 -0.9149 H 0 0 0 0 0 0 -0.8059 1.0480 1.5491 H 0 0 0 0 0 0 0.7267 1.9180 1.5039 H 0 0 0 0 0 0 -0.3003 3.8706 0.5870 H 0 0 0 0 0 0 -1.5942 3.3246 1.6409 H 0 0 0 0 0 0 -2.4617 4.8550 -0.8159 H 0 0 0 0 0 0 -0.9844 4.4282 -1.6309 H 0 0 0 0 0 0 -3.5759 4.4053 -2.7581 H 0 0 0 0 0 0 -2.3968 1.3515 -5.5971 H 0 0 0 0 0 0 -5.4939 5.0633 -6.6945 H 0 0 0 0 0 0 -4.7219 7.3487 -4.0209 H 0 0 0 0 0 0 -4.4800 6.9683 -5.7203 H 0 0 0 0 0 0 -5.9105 6.3568 -4.8536 H 0 0 0 0 0 0 -5.9001 4.0490 -8.7289 H 0 0 0 0 0 0 -5.1911 2.5856 -9.1913 H 0 0 0 0 0 0 -5.8441 0.1426 -7.9227 H 0 0 0 0 0 0 -4.9109 -1.2379 -7.9759 H 0 0 0 0 0 0 -1.2491 1.6269 -1.1770 N 0 3 2 0 0 0 -0.9932 1.9443 -2.1164 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 45 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 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 36 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03652099 > 5_S_45_7_4_6 > 45_R_5_2_1_46 > 62.238 > 7.44114e-05 > 1 > 5_S_45_7_4_6 > 45_R_5_2_1_46 > 5_S_45_7_4_6 > 45_R_5_2_1_46 > ZINC03652099-1156 $$$$ ZINC03652220 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.9420 7.1235 -0.8353 C 0 0 0 0 0 0 3.9969 5.5867 -0.8641 C 0 0 0 0 0 0 4.7749 4.9661 0.3192 C 0 0 1 0 0 0 4.2917 5.3163 1.2335 H 0 0 0 0 0 0 4.7840 3.4123 0.3117 C 0 0 1 0 0 0 5.1592 3.0373 1.2653 H 0 0 0 0 0 0 3.4099 2.7865 0.0840 C 0 0 0 0 0 0 3.0525 2.3115 -1.2034 C 0 0 0 0 0 0 1.7840 1.7466 -1.4436 C 0 0 0 0 0 0 0.8482 1.6529 -0.3982 C 0 0 0 0 0 0 1.1934 2.1238 0.8802 C 0 0 0 0 0 0 2.4634 2.6847 1.1376 C 0 0 0 0 0 0 2.6910 3.1361 2.5229 C 0 0 0 0 0 0 1.7362 3.0253 3.4699 C 0 0 0 0 0 0 0.4209 2.4534 3.1842 C 0 0 0 0 0 0 -0.4727 2.3537 4.0149 O 0 0 0 0 0 0 0.2409 2.0361 1.9202 N 0 0 0 0 0 0 -0.6501 1.6277 1.6737 H 0 0 0 0 0 0 -0.3912 1.1182 -0.6042 O 0 0 0 0 0 0 5.7529 3.0229 -0.6494 O 0 0 0 0 0 0 6.8395 5.5767 1.5993 C 0 0 0 0 0 0 8.3082 5.9875 1.4415 C 0 0 0 0 0 0 4.9226 7.5836 -0.9560 H 0 0 0 0 0 0 3.3164 7.4953 -1.6490 H 0 0 0 0 0 0 3.5046 7.4916 0.0942 H 0 0 0 0 0 0 4.4152 5.2492 -1.8144 H 0 0 0 0 0 0 2.9665 5.2271 -0.8530 H 0 0 0 0 0 0 3.7410 2.3844 -2.0333 H 0 0 0 0 0 0 1.5361 1.3941 -2.4349 H 0 0 0 0 0 0 3.6429 3.5527 2.8037 H 0 0 0 0 0 0 1.9333 3.3563 4.4793 H 0 0 0 0 0 0 -0.5464 0.7949 -1.4795 H 0 0 0 0 0 0 5.7160 2.0748 -0.7367 H 0 0 0 0 0 0 6.3116 6.3287 2.1889 H 0 0 0 0 0 0 6.7835 4.6390 2.1546 H 0 0 0 0 0 0 8.7848 6.0959 2.4174 H 0 0 0 0 0 0 8.8804 5.2427 0.8859 H 0 0 0 0 0 0 8.4104 6.9441 0.9266 H 0 0 0 0 0 0 6.1788 5.4254 0.2852 N 0 3 0 0 0 0 6.2209 6.2925 -0.2281 H 0 0 0 0 0 0 6.6310 4.6930 -0.2596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 17 1 0 0 0 11 12 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 16 2 0 0 0 15 17 1 0 0 0 17 18 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 21 39 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 1 39 1 M END > ZINC03652220 > 3_S_39_5_2_4 > 5_R_20_3_7_6 > 2.98443 > 5.79626e-05 > 1 > 3_S_39_5_2_4 > 5_R_20_3_7_6 > 3_S_39_5_2_4 > 5_R_20_3_7_6 > ZINC03652220-1157 $$$$ ZINC03652409 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.1384 1.0344 -3.2524 C 0 0 0 0 0 0 -0.1274 1.4354 -1.7878 C 0 0 0 0 0 0 0.8565 2.5487 -1.3727 C 0 0 0 0 0 0 -1.6095 1.8361 -1.5449 C 0 0 1 0 0 0 -1.8756 2.6594 -2.2100 H 0 0 0 0 0 0 -2.5868 0.6768 -1.7409 C 0 0 0 0 0 0 -2.5503 -0.2611 -0.9448 O 0 0 0 0 0 0 -3.5128 0.8086 -2.6953 N 0 0 0 0 0 0 -4.8976 0.4565 -2.4399 C 0 0 2 0 0 0 -5.0890 -0.0892 -1.5107 H 0 0 0 0 0 0 -5.6708 -0.1151 -3.6298 C 0 0 0 0 0 0 -6.8154 0.8190 -3.1998 C 0 0 0 0 0 0 -5.7543 1.7358 -2.5650 C 0 0 1 0 0 0 -6.0508 2.4890 -1.2468 C 0 0 0 0 0 0 -4.7682 3.0477 -0.6141 C 0 0 0 0 0 0 -4.0171 3.7502 -1.3261 O 0 0 0 0 0 0 -5.2199 2.6973 -3.4702 O 0 0 0 0 0 0 -1.7139 1.5062 0.4637 H 0 0 0 0 0 0 -1.2986 3.0987 0.0855 H 0 0 0 0 0 0 1.1809 0.7498 -3.4008 H 0 0 0 0 0 0 -0.4663 0.1789 -3.5571 H 0 0 0 0 0 0 -0.0788 1.8542 -3.9387 H 0 0 0 0 0 0 0.0961 0.5600 -1.1739 H 0 0 0 0 0 0 0.8147 2.7653 -0.3053 H 0 0 0 0 0 0 1.8860 2.2589 -1.5892 H 0 0 0 0 0 0 0.6613 3.4763 -1.9135 H 0 0 0 0 0 0 -3.4611 1.6171 -3.3037 H 0 0 0 0 0 0 -5.2494 0.1517 -4.6008 H 0 0 0 0 0 0 -5.8994 -1.1788 -3.5608 H 0 0 0 0 0 0 -7.3690 1.2641 -4.0274 H 0 0 0 0 0 0 -7.4869 0.3682 -2.4666 H 0 0 0 0 0 0 -6.7440 3.3136 -1.4133 H 0 0 0 0 0 0 -6.5304 1.8273 -0.5250 H 0 0 0 0 0 0 -4.7910 3.3492 -2.9032 H 0 0 0 0 0 0 -4.3381 2.5650 0.4526 O 0 5 0 0 0 0 -1.8270 2.2857 -0.1622 N 0 3 0 0 0 0 -2.8351 2.5324 -0.0720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 34 1 0 0 0 18 36 1 0 0 0 19 36 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03652409 > 4_S_36_6_2_5 > 9_R_8_13_11_10 > 13_R_17_9_14_12 > -131.265 > 7.91024e-05 > 1 > 4_S_36_6_2_5 > 9_R_8_13_11_10 > 13_R_17_9_14_12 > 4_S_36_6_2_5 > 9_R_8_13_11_10 > 13_R_17_9_14_12 > ZINC03652409-1158 $$$$ ZINC03653385 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 2.0487 5.6457 -1.6429 C 0 0 0 0 0 0 2.2776 7.6500 -0.2500 C 0 0 0 0 0 0 0.0880 7.1299 -1.2344 C 0 0 0 0 0 0 -1.0411 6.0832 -1.2245 C 0 0 1 0 0 0 -0.6467 5.1731 -1.6360 H 0 0 0 0 0 0 -1.5347 5.6831 0.1818 C 0 0 0 0 0 0 -1.0144 4.3532 0.5160 N 0 0 0 0 0 0 -1.6134 3.2658 -0.1057 C 0 0 0 0 0 0 -1.0988 2.0217 -0.0263 C 0 0 0 0 0 0 0.1148 1.8769 0.7434 C 0 0 0 0 0 0 0.6874 2.9128 1.3229 N 0 0 0 0 0 0 0.1879 4.1802 1.2167 C 0 0 0 0 0 0 0.8121 5.1553 1.6403 O 0 0 0 0 0 0 0.7078 0.6859 0.8793 N 0 0 0 0 0 0 -2.1802 6.5721 -1.9230 O 0 0 0 0 0 0 -2.0977 6.5465 -3.3613 C 0 0 0 0 0 0 -1.2733 5.0691 -4.0859 P 0 0 0 0 0 0 0.1989 5.3610 -3.8608 O 0 0 0 0 0 0 2.2447 6.1145 -2.6086 H 0 0 0 0 0 0 3.0006 5.3098 -1.2336 H 0 0 0 0 0 0 1.4618 4.7441 -1.8184 H 0 0 0 0 0 0 1.7940 8.2676 0.5076 H 0 0 0 0 0 0 3.1761 7.2248 0.1985 H 0 0 0 0 0 0 2.5754 8.2915 -1.0808 H 0 0 0 0 0 0 0.2529 7.4850 -2.2527 H 0 0 0 0 0 0 -0.2375 7.9947 -0.6572 H 0 0 0 0 0 0 -2.6249 5.6308 0.1901 H 0 0 0 0 0 0 -1.2859 6.4360 0.9301 H 0 0 0 0 0 0 -2.4967 3.4130 -0.7151 H 0 0 0 0 0 0 -1.5945 1.2148 -0.5462 H 0 0 0 0 0 0 1.5720 0.6426 1.3946 H 0 0 0 0 0 0 0.3935 -0.0948 0.3238 H 0 0 0 0 0 0 -3.1123 6.5917 -3.7511 H 0 0 0 0 0 0 -1.5949 7.4385 -3.7274 H 0 0 0 0 0 0 1.3685 6.5827 -0.7123 N 0 3 0 0 0 0 1.1244 6.0290 0.1085 H 0 0 0 0 0 0 -1.7381 3.8927 -3.2474 O 0 5 0 0 0 0 -1.6596 4.9924 -5.5372 O 0 5 0 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 35 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 6 7 1 0 0 0 6 27 1 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 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 35 36 1 0 0 0 M CHG 3 35 1 37 -1 38 -1 M END > ZINC03653385 > 4_R_15_3_6_5 > -171.296 > 0.000118648 > 1 > 4_R_15_3_6_5 > 4_R_15_3_6_5 > ZINC03653385-1159 $$$$ ZINC03654588 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.9438 1.7544 -1.4226 C 0 0 0 0 0 0 -0.3753 0.9464 -0.2411 C 0 0 0 0 0 0 -0.7947 1.3986 1.1702 C 0 0 0 0 0 0 -0.3311 2.7966 1.6226 C 0 0 0 0 0 0 1.1463 3.1343 1.3107 C 0 0 1 0 0 0 1.3211 4.0759 0.1022 C 0 0 0 0 0 0 1.0011 3.4902 -1.2890 C 0 0 0 0 0 0 -0.4954 3.2241 -1.5520 C 0 0 0 0 0 0 1.6718 3.8475 2.4377 O 0 0 0 0 0 0 2.2448 3.0414 3.4424 C 0 0 2 0 0 0 1.5209 2.2456 3.6717 H 0 0 0 0 0 0 2.5328 3.9277 4.6609 C 0 0 2 0 0 0 3.2451 4.7000 4.3642 H 0 0 0 0 0 0 3.1180 3.0670 5.7828 C 0 0 1 0 0 0 2.3706 2.3354 6.0970 H 0 0 0 0 0 0 4.3590 2.3335 5.2666 C 0 0 2 0 0 0 5.1161 3.0693 4.9890 H 0 0 0 0 0 0 3.9895 1.5029 4.0143 C 0 0 1 0 0 0 3.2417 0.7507 4.2732 H 0 0 0 0 0 0 3.4362 2.4063 3.0387 O 0 0 0 0 0 0 5.1924 0.8042 3.3622 C 0 0 0 0 0 0 4.7930 0.0089 2.2458 O 0 0 0 0 0 0 4.8819 1.5346 6.3179 O 0 0 0 0 0 0 3.4512 3.8813 6.9026 O 0 0 0 0 0 0 1.3237 4.5493 5.0799 O 0 0 0 0 0 0 -0.6529 1.2366 -2.3378 H 0 0 0 0 0 0 -2.0336 1.7141 -1.4023 H 0 0 0 0 0 0 -0.7143 -0.0834 -0.3625 H 0 0 0 0 0 0 0.7092 0.8775 -0.3141 H 0 0 0 0 0 0 -1.8792 1.3350 1.2655 H 0 0 0 0 0 0 -0.3963 0.6699 1.8776 H 0 0 0 0 0 0 -0.5020 2.8513 2.6978 H 0 0 0 0 0 0 -0.9879 3.5660 1.2214 H 0 0 0 0 0 0 1.7419 2.2334 1.1542 H 0 0 0 0 0 0 2.3640 4.3953 0.0873 H 0 0 0 0 0 0 0.7439 4.9877 0.2591 H 0 0 0 0 0 0 1.6049 2.6046 -1.4877 H 0 0 0 0 0 0 1.3361 4.2246 -2.0226 H 0 0 0 0 0 0 -0.7232 3.5374 -2.5719 H 0 0 0 0 0 0 -1.1138 3.8724 -0.9333 H 0 0 0 0 0 0 5.9248 1.5433 3.0357 H 0 0 0 0 0 0 5.6895 0.1635 4.0923 H 0 0 0 0 0 0 5.5827 -0.3692 1.8356 H 0 0 0 0 0 0 4.8958 2.1169 7.0973 H 0 0 0 0 0 0 2.6606 4.4197 7.0766 H 0 0 0 0 0 0 0.9588 4.9786 4.2886 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03654588 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 35.0289 > 0.000136881 > 1 > 5_ANR_4_6_9_34 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 5_ANR_4_6_9_34 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03654588-1160 $$$$ ZINC03654617 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.0294 2.4712 1.7053 C 0 0 0 0 0 0 5.2676 1.8356 2.7038 C 0 0 0 0 0 0 3.9431 1.4378 2.4332 C 0 0 0 0 0 0 3.3576 1.6752 1.1718 C 0 0 0 0 0 0 4.1360 2.3204 0.1752 C 0 0 0 0 0 0 5.4617 2.7084 0.4403 C 0 0 0 0 0 0 2.0583 1.2375 0.9986 O 0 0 0 0 0 0 1.3627 1.6702 -0.1294 C 0 0 2 0 0 0 1.3847 2.7628 -0.1760 H 0 0 0 0 0 0 -0.0731 1.1151 -0.0073 C 0 0 2 0 0 0 -0.0147 0.0297 0.0967 H 0 0 0 0 0 0 -0.8400 1.5137 -1.2772 C 0 0 1 0 0 0 -0.9252 2.6022 -1.3190 H 0 0 0 0 0 0 -0.1142 1.0011 -2.5264 C 0 0 2 0 0 0 -0.0701 -0.0893 -2.5300 H 0 0 0 0 0 0 1.3086 1.5954 -2.4961 C 0 0 1 0 0 0 1.2544 2.6864 -2.4905 H 0 0 0 0 0 0 1.9028 1.1210 -1.2887 O 0 0 0 0 0 0 2.2416 1.1763 -3.6351 C 0 0 0 0 0 0 3.4010 1.9719 -3.4715 O 0 0 0 0 0 0 4.4719 1.6351 -4.3459 C 0 0 0 0 0 0 5.7200 2.4898 -4.0764 C 0 0 0 0 0 0 5.7568 3.1898 -3.0378 O 0 0 0 0 0 0 -0.9023 1.4434 -3.6090 O 0 0 0 0 0 0 -2.1425 0.9652 -1.2043 O 0 0 0 0 0 0 -0.7718 1.6762 1.0895 O 0 0 0 0 0 0 7.0503 2.7676 1.8964 H 0 0 0 0 0 0 5.7032 1.6441 3.6727 H 0 0 0 0 0 0 3.3696 0.9400 3.2000 H 0 0 0 0 0 0 3.7706 2.5143 -0.8241 H 0 0 0 0 0 0 6.0374 3.1741 -0.3511 H 0 0 0 0 0 0 2.4736 0.1120 -3.5776 H 0 0 0 0 0 0 1.7891 1.3774 -4.6069 H 0 0 0 0 0 0 4.7460 0.5876 -4.2184 H 0 0 0 0 0 0 4.1652 1.7758 -5.3827 H 0 0 0 0 0 0 -1.7962 1.2990 -3.3180 H 0 0 0 0 0 0 -2.4030 1.1195 -0.3023 H 0 0 0 0 0 0 -0.1765 1.6268 1.8269 H 0 0 0 0 0 0 6.6356 2.4168 -4.9258 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 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 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 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 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03654617 > 8_R_7_18_10_9 > 10_S_26_8_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 42.2293 > 9.58896e-05 > 1 > 8_R_7_18_10_9 > 10_S_26_8_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 8_R_7_18_10_9 > 10_S_26_8_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > ZINC03654617-1161 $$$$ ZINC03666896 3D Structure written by MMmdl. 41 40 0 0 1 0 999 V2000 -2.6762 5.1927 4.8784 C 0 0 0 0 0 0 -1.9329 5.9593 3.7818 C 0 0 0 0 0 0 -2.2595 5.3952 2.5266 O 0 0 0 0 0 0 -1.7230 5.9171 1.4034 C 0 0 0 0 0 0 -0.9249 6.8585 1.4087 O 0 0 0 0 0 0 -2.2691 5.2265 0.1169 C 0 0 0 0 0 0 -2.1872 3.6724 0.2571 C 0 0 0 0 0 0 -0.7854 3.0607 0.5054 C 0 0 0 0 0 0 -0.8312 1.5362 0.5083 C 0 0 0 0 0 0 -0.7156 0.8958 1.5453 O 0 0 0 0 0 0 -0.9840 0.9280 -0.6610 N 0 0 0 0 0 0 -3.7815 5.6019 -0.0266 C 0 0 0 0 0 0 -4.1285 7.1002 -0.2374 C 0 0 0 0 0 0 -5.5974 7.3017 -0.6118 C 0 0 0 0 0 0 -6.4120 6.4082 -0.2928 O 0 0 0 0 0 0 -1.4724 5.6333 -1.1619 C 0 0 0 0 0 0 -0.2712 5.9201 -1.1651 O 0 0 0 0 0 0 -2.1910 5.4788 -2.2917 O 0 0 0 0 0 0 -1.6542 5.8992 -3.5304 C 0 0 0 0 0 0 -2.7664 5.8674 -4.5813 C 0 0 0 0 0 0 -2.4494 5.6031 5.8619 H 0 0 0 0 0 0 -3.7547 5.2522 4.7291 H 0 0 0 0 0 0 -2.3946 4.1396 4.8775 H 0 0 0 0 0 0 -0.8555 5.9046 3.9441 H 0 0 0 0 0 0 -2.2170 7.0127 3.7979 H 0 0 0 0 0 0 -2.6124 3.2278 -0.6438 H 0 0 0 0 0 0 -2.8508 3.3461 1.0597 H 0 0 0 0 0 0 -0.3901 3.3933 1.4661 H 0 0 0 0 0 0 -0.0668 3.3818 -0.2484 H 0 0 0 0 0 0 -1.0295 -0.0775 -0.6656 H 0 0 0 0 0 0 -1.1018 1.4707 -1.5013 H 0 0 0 0 0 0 -4.2216 5.0304 -0.8457 H 0 0 0 0 0 0 -4.3267 5.2598 0.8545 H 0 0 0 0 0 0 -3.9281 7.6800 0.6625 H 0 0 0 0 0 0 -3.5313 7.5369 -1.0367 H 0 0 0 0 0 0 -1.2570 6.9117 -3.4407 H 0 0 0 0 0 0 -0.8312 5.2443 -3.8184 H 0 0 0 0 0 0 -2.3975 6.1968 -5.5520 H 0 0 0 0 0 0 -3.1721 4.8622 -4.6941 H 0 0 0 0 0 0 -3.5871 6.5264 -4.2926 H 0 0 0 0 0 0 -5.8756 8.3564 -1.2191 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03666896 > -25.4394 > 5.79279e-05 > 1 > ZINC03666896-1162 $$$$ ZINC03670067 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.9789 3.0634 3.4259 C 0 0 0 0 0 0 -7.3332 1.6866 3.2059 C 0 0 0 0 0 0 -6.7394 1.5747 1.8657 N 0 0 0 0 0 0 -7.6350 1.0032 0.8491 C 0 0 0 0 0 0 -7.5256 -0.5291 0.7905 C 0 0 0 0 0 0 -5.4644 1.9744 1.6281 C 0 0 0 0 0 0 -4.7543 2.4460 2.5182 O 0 0 0 0 0 0 -4.8931 1.8467 0.2060 C 0 0 0 0 0 0 -3.4674 2.1800 0.1346 N 0 0 0 0 0 0 -2.9659 3.4917 0.1171 C 0 0 0 0 0 0 -3.6717 4.7058 0.2162 C 0 0 0 0 0 0 -2.9364 5.9058 0.1195 C 0 0 0 0 0 0 -1.5377 5.8724 -0.0868 C 0 0 0 0 0 0 -0.8520 4.6409 -0.1808 C 0 0 0 0 0 0 -1.5889 3.4438 -0.0498 C 0 0 0 0 0 0 -1.2114 2.0199 -0.1052 C 0 0 0 0 0 0 -0.0058 1.3967 -0.1946 C 0 0 0 0 0 0 0.1333 -0.0206 -0.3492 C 0 0 0 0 0 0 0.2749 -1.1677 -0.4431 N 0 0 0 0 0 0 1.2640 2.0969 -0.1513 C 0 0 0 0 0 0 2.1408 2.0456 -1.0031 O 0 0 0 0 0 0 1.4475 2.8205 0.9529 N 0 0 0 0 0 0 -2.4775 1.2855 -0.0516 C 0 0 0 0 0 0 -2.6535 0.0735 -0.1523 O 0 0 0 0 0 0 -8.4253 3.1263 4.4186 H 0 0 0 0 0 0 -7.2401 3.8620 3.3477 H 0 0 0 0 0 0 -8.7648 3.2586 2.6961 H 0 0 0 0 0 0 -8.0816 0.9062 3.3495 H 0 0 0 0 0 0 -6.5812 1.5037 3.9763 H 0 0 0 0 0 0 -8.6653 1.2774 1.0816 H 0 0 0 0 0 0 -7.4537 1.4317 -0.1366 H 0 0 0 0 0 0 -8.2045 -0.9372 0.0412 H 0 0 0 0 0 0 -6.5183 -0.8572 0.5331 H 0 0 0 0 0 0 -7.7846 -0.9829 1.7477 H 0 0 0 0 0 0 -5.4381 2.5159 -0.4587 H 0 0 0 0 0 0 -5.0619 0.8355 -0.1643 H 0 0 0 0 0 0 -4.7416 4.7282 0.3628 H 0 0 0 0 0 0 -3.4469 6.8556 0.1915 H 0 0 0 0 0 0 -0.9891 6.7989 -0.1806 H 0 0 0 0 0 0 0.2103 4.6459 -0.3696 H 0 0 0 0 0 0 0.7377 2.8726 1.6672 H 0 0 0 0 0 0 2.3286 3.3004 1.0548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 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 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 M END > ZINC03670067 > -5.53206 > 6.94354e-05 > 1 > ZINC03670067-1163 $$$$ ZINC03670862 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.3267 1.3585 1.5335 C 0 0 0 0 0 0 0.4139 1.0613 0.2229 C 0 0 0 0 0 0 -0.5566 1.0029 -0.9702 C 0 0 0 0 0 0 0.1802 0.7689 -2.3028 C 0 0 0 0 0 0 1.3079 1.8045 -2.5838 C 0 0 0 0 0 0 2.2645 1.7880 -1.3546 C 0 0 0 0 0 0 1.5346 2.0841 -0.0340 C 0 0 0 0 0 0 0.7151 3.2389 -2.8298 C 0 0 2 0 0 0 -0.0101 3.4943 -2.0599 H 0 0 0 0 0 0 -0.0013 3.3442 -4.1841 C 0 0 0 0 0 0 -1.0341 3.9931 -4.3134 O 0 0 0 0 0 0 0.5663 2.7101 -5.2192 N 0 0 0 0 0 0 1.6531 1.8409 -5.0752 C 0 0 0 0 0 0 2.0349 1.3661 -3.8670 C 0 0 0 0 0 0 3.1786 0.5102 -3.7615 C 0 0 0 0 0 0 4.0927 -0.1924 -3.6621 N 0 0 0 0 0 0 2.4408 1.3903 -6.6012 S 0 0 0 0 0 0 2.1103 2.7671 -7.7522 C 0 0 0 0 0 0 2.8650 2.6733 -9.0802 C 0 0 0 0 0 0 2.4548 3.2686 -10.0671 O 0 0 0 0 0 0 3.9755 1.9453 -9.1378 N 0 0 0 0 0 0 1.7300 4.3035 -2.7363 C 0 0 0 0 0 0 2.5345 5.1332 -2.6619 N 0 0 0 0 0 0 -0.8153 2.3331 1.5050 H 0 0 0 0 0 0 -1.0933 0.6087 1.7318 H 0 0 0 0 0 0 0.3585 1.3564 2.3820 H 0 0 0 0 0 0 0.8768 0.0778 0.3253 H 0 0 0 0 0 0 -1.2757 0.1972 -0.8141 H 0 0 0 0 0 0 -1.1504 1.9157 -1.0176 H 0 0 0 0 0 0 -0.5473 0.7520 -3.1157 H 0 0 0 0 0 0 0.6102 -0.2344 -2.2789 H 0 0 0 0 0 0 3.0915 2.4880 -1.4841 H 0 0 0 0 0 0 2.7317 0.8073 -1.2496 H 0 0 0 0 0 0 1.1324 3.0977 -0.0385 H 0 0 0 0 0 0 2.2530 2.0530 0.7868 H 0 0 0 0 0 0 0.1406 2.8191 -6.1274 H 0 0 0 0 0 0 1.0429 2.8100 -7.9700 H 0 0 0 0 0 0 2.3813 3.7092 -7.2743 H 0 0 0 0 0 0 4.2972 1.4440 -8.3239 H 0 0 0 0 0 0 4.4659 1.8955 -10.0168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 3 0 0 0 M END > ZINC03670862 > 8_S_10_22_5_9 > 15.7893 > 8.1236e-05 > 1 > 8_S_10_22_5_9 > 8_S_10_22_5_9 > ZINC03670862-1164 $$$$ ZINC03671133 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.4352 -1.8357 -5.7650 C 0 0 0 0 0 0 -1.9199 -1.7647 -6.0422 C 0 0 0 0 0 0 -1.6934 -1.0484 -7.3847 C 0 0 0 0 0 0 -1.3170 -3.1815 -6.1250 C 0 0 0 0 0 0 -1.2415 -0.9716 -5.0117 N 0 0 0 0 0 0 -1.1657 -1.2004 -3.6899 C 0 0 0 0 0 0 -1.6794 -2.1664 -3.1312 O 0 0 0 0 0 0 -0.3884 -0.1813 -2.8622 C 0 0 0 0 0 0 -1.2407 0.3567 -1.6969 C 0 0 0 0 0 0 -0.5423 1.3559 -0.8950 N 0 0 0 0 0 0 -0.4653 2.6932 -1.2869 C 0 0 0 0 0 0 -0.5068 3.1146 -2.5124 N 0 0 0 0 0 0 -0.3308 4.7696 -2.6013 S 0 0 0 0 0 0 0.9683 5.1170 -3.1960 O 0 0 0 0 0 0 -1.5693 5.3961 -3.0860 O 0 0 0 0 0 0 -0.2278 5.0090 -0.8700 C 0 0 0 0 0 0 -0.3261 3.7714 -0.2560 C 0 0 0 0 0 0 -0.3258 3.6951 1.1538 C 0 0 0 0 0 0 -0.1960 4.8914 1.8988 C 0 0 0 0 0 0 -0.0817 6.1438 1.2461 C 0 0 0 0 0 0 -0.1027 6.2161 -0.1647 C 0 0 0 0 0 0 0.4360 0.8990 0.0038 N 0 0 0 0 0 0 -3.8731 -0.8412 -5.6734 H 0 0 0 0 0 0 -3.9604 -2.3525 -6.5688 H 0 0 0 0 0 0 -3.6551 -2.3763 -4.8437 H 0 0 0 0 0 0 -0.6324 -0.9728 -7.6267 H 0 0 0 0 0 0 -2.1738 -1.5843 -8.2045 H 0 0 0 0 0 0 -2.1042 -0.0377 -7.3758 H 0 0 0 0 0 0 -1.4907 -3.7511 -5.2113 H 0 0 0 0 0 0 -1.7588 -3.7518 -6.9427 H 0 0 0 0 0 0 -0.2398 -3.1500 -6.2915 H 0 0 0 0 0 0 -0.7844 -0.1336 -5.3372 H 0 0 0 0 0 0 -0.0511 0.6346 -3.5014 H 0 0 0 0 0 0 0.5072 -0.6704 -2.4795 H 0 0 0 0 0 0 -1.5529 -0.4656 -1.0512 H 0 0 0 0 0 0 -2.1611 0.7947 -2.0880 H 0 0 0 0 0 0 -0.4261 2.7465 1.6609 H 0 0 0 0 0 0 -0.1896 4.8492 2.9791 H 0 0 0 0 0 0 0.0122 7.0490 1.8295 H 0 0 0 0 0 0 -0.0336 7.1552 -0.6941 H 0 0 0 0 0 0 0.3535 -0.1116 0.1022 H 0 0 0 0 0 0 1.3582 1.1085 -0.3754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 17 1 0 0 0 11 12 2 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03671133 > 4.66146 > 9.95876e-05 > 1 > ZINC03671133-1165 $$$$ ZINC03672410 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2372 8.0027 -0.2705 C 0 0 0 0 0 0 0.1317 6.6705 -0.9326 C 0 0 0 0 0 0 0.2110 5.5237 0.0973 C 0 0 0 0 0 0 0.3772 4.0824 -0.4736 C 0 0 2 0 0 0 -0.2107 4.0648 -1.3950 H 0 0 0 0 0 0 -0.2999 2.9712 0.4443 C 0 0 1 0 0 0 -1.3085 2.9331 0.0266 H 0 0 0 0 0 0 0.2225 1.4896 0.2710 C 0 0 0 0 0 0 1.6818 1.4510 -0.2353 C 0 0 1 0 0 0 1.8283 2.3192 -1.4972 C 0 0 0 0 0 0 1.8514 3.7312 -0.8955 C 0 0 2 0 0 0 2.6619 3.4991 0.2920 N 0 0 0 0 0 0 2.5824 2.2336 0.7048 C 0 0 0 0 0 0 3.1186 1.7943 1.7062 O 0 0 0 0 0 0 2.1348 0.0734 -0.4721 C 0 0 0 0 0 0 2.4865 -1.0031 -0.6807 N 0 0 0 0 0 0 -0.5969 0.8449 -0.7639 C 0 0 0 0 0 0 -1.2308 0.3671 -1.6006 N 0 0 0 0 0 0 0.0924 0.6736 1.4921 C 0 0 0 0 0 0 -0.0053 0.0351 2.4479 N 0 0 0 0 0 0 -0.6208 3.3716 1.8955 C 0 0 0 0 0 0 -1.9662 3.3535 2.3337 C 0 0 0 0 0 0 -2.3050 3.7118 3.6524 C 0 0 0 0 0 0 -1.3010 4.0972 4.5706 C 0 0 0 0 0 0 0.0367 4.1120 4.1380 C 0 0 0 0 0 0 0.3784 3.7521 2.8216 C 0 0 0 0 0 0 -1.5382 4.4679 5.8747 O 0 0 0 0 0 0 -2.8602 4.3403 6.3791 C 0 0 0 0 0 0 -1.2080 7.9480 0.2252 H 0 0 0 0 0 0 0.4980 8.2999 0.4787 H 0 0 0 0 0 0 -0.2975 8.8056 -1.0069 H 0 0 0 0 0 0 1.0681 6.8250 -1.4612 H 0 0 0 0 0 0 -0.6256 6.4438 -1.6858 H 0 0 0 0 0 0 -0.7375 5.5757 0.6353 H 0 0 0 0 0 0 0.9740 5.7381 0.8474 H 0 0 0 0 0 0 2.7684 2.0743 -1.9998 H 0 0 0 0 0 0 1.0351 2.1675 -2.2319 H 0 0 0 0 0 0 3.1463 4.1991 0.8436 H 0 0 0 0 0 0 3.3259 4.4411 -2.1757 H 0 0 0 0 0 0 1.7997 4.7017 -2.7208 H 0 0 0 0 0 0 -2.7694 3.0604 1.6720 H 0 0 0 0 0 0 -3.3456 3.6806 3.9395 H 0 0 0 0 0 0 0.8098 4.3954 4.8385 H 0 0 0 0 0 0 1.4232 3.7814 2.5714 H 0 0 0 0 0 0 -3.5513 5.0043 5.8585 H 0 0 0 0 0 0 -3.2192 3.3128 6.3041 H 0 0 0 0 0 0 -2.8710 4.6160 7.4336 H 0 0 0 0 0 0 2.3849 4.6861 -1.8951 N 0 3 0 0 0 0 2.3961 5.6213 -1.5086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 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 21 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 19 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 15 16 3 0 0 0 17 18 3 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 39 48 1 0 0 0 40 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03672410 > 4_R_11_6_3_5 > 6_R_8_21_4_7 > 9_R_13_15_8_10 > 11_S_12_48_4_10 > 27.9999 > 0.00013723 > 1 > 4_R_11_6_3_5 > 6_R_8_21_4_7 > 9_R_13_15_8_10 > 11_S_12_48_4_10 > 4_R_11_6_3_5 > 6_R_8_21_4_7 > 9_R_13_15_8_10 > 11_S_12_48_4_10 > ZINC03672410-1166 $$$$ ZINC03676949 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.4682 3.0842 -3.0251 C 0 0 0 0 0 0 -0.4304 3.1908 -1.7878 C 0 0 0 0 0 0 -0.8506 1.8525 -1.3450 N 0 0 0 0 0 0 -2.1169 1.3260 -1.8781 C 0 0 0 0 0 0 -3.3336 1.9236 -1.1568 C 0 0 0 0 0 0 -0.0038 1.0377 -0.0669 S 0 0 0 0 0 0 -0.2528 -0.4028 -0.2266 O 0 0 0 0 0 0 1.3654 1.5716 -0.0458 O 0 0 0 0 0 0 -0.8529 1.6027 1.4089 C 0 0 0 0 0 0 -0.6651 2.9204 1.8642 C 0 0 0 0 0 0 -1.3410 3.3679 3.0170 C 0 0 0 0 0 0 -2.2022 2.4962 3.7323 C 0 0 0 0 0 0 -2.3765 1.1725 3.2630 C 0 0 0 0 0 0 -1.7057 0.7263 2.1066 C 0 0 0 0 0 0 -2.9695 2.9389 4.9868 C 0 0 1 0 0 0 -3.3056 2.0636 5.5450 H 0 0 0 0 0 0 -2.1493 3.8466 5.9010 C 0 0 0 0 0 0 -2.1798 5.0744 5.6463 O 0 0 0 0 0 0 -4.7018 3.8364 5.4608 H 0 0 0 0 0 0 -3.6945 4.6602 4.4809 H 0 0 0 0 0 0 0.8002 4.0697 -3.3519 H 0 0 0 0 0 0 1.3582 2.4909 -2.8104 H 0 0 0 0 0 0 -0.0529 2.6140 -3.8591 H 0 0 0 0 0 0 -1.2993 3.8115 -2.0048 H 0 0 0 0 0 0 0.1157 3.6877 -0.9858 H 0 0 0 0 0 0 -2.1721 1.5378 -2.9465 H 0 0 0 0 0 0 -2.1252 0.2388 -1.7880 H 0 0 0 0 0 0 -4.2575 1.5258 -1.5771 H 0 0 0 0 0 0 -3.3273 1.6799 -0.0955 H 0 0 0 0 0 0 -3.3705 3.0082 -1.2545 H 0 0 0 0 0 0 0.0126 3.5750 1.3364 H 0 0 0 0 0 0 -1.1614 4.3799 3.3562 H 0 0 0 0 0 0 -3.0099 0.4775 3.7962 H 0 0 0 0 0 0 -1.8297 -0.2881 1.7549 H 0 0 0 0 0 0 -1.6338 3.3146 6.8978 O 0 5 0 0 0 0 -4.1253 3.7543 4.6393 N 0 3 0 0 0 0 -4.6112 3.4010 3.8348 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 6 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 36 1 0 0 0 20 36 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03676949 > 15_S_36_17_12_16 > -81.0346 > 0.000204781 > 1 > 15_S_36_17_12_16 > 15_S_36_17_12_16 > ZINC03676949-1167 $$$$ ZINC03676950 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.5862 2.3930 -8.6746 C 0 0 0 0 0 0 -1.1093 2.3590 -7.2184 C 0 0 0 0 0 0 -1.3641 3.6547 -6.5694 N 0 0 0 0 0 0 -0.2437 4.6081 -6.5003 C 0 0 0 0 0 0 0.8053 4.2010 -5.4527 C 0 0 0 0 0 0 -2.8029 3.8978 -5.6305 S 0 0 0 0 0 0 -3.8301 2.9855 -6.1546 O 0 0 0 0 0 0 -3.0486 5.3460 -5.5595 O 0 0 0 0 0 0 -2.3304 3.3230 -4.0004 C 0 0 0 0 0 0 -2.0265 4.2539 -2.9889 C 0 0 0 0 0 0 -1.6448 3.7994 -1.7108 C 0 0 0 0 0 0 -1.5670 2.4141 -1.4354 C 0 0 0 0 0 0 -1.8884 1.4884 -2.4605 C 0 0 0 0 0 0 -2.2706 1.9423 -3.7380 C 0 0 0 0 0 0 -1.1598 1.9570 -0.0302 C 0 0 2 0 0 0 -0.8084 2.8074 0.5561 H 0 0 0 0 0 0 -0.0785 0.8802 -0.0742 C 0 0 0 0 0 0 -0.4719 -0.3095 -0.1217 O 0 0 0 0 0 0 -3.1403 1.8110 0.5103 H 0 0 0 0 0 0 -2.2630 0.3925 0.2702 H 0 0 0 0 0 0 -1.0621 3.1592 -9.2461 H 0 0 0 0 0 0 -1.4127 1.4345 -9.1638 H 0 0 0 0 0 0 -2.6546 2.6055 -8.7319 H 0 0 0 0 0 0 -0.0493 2.1098 -7.1794 H 0 0 0 0 0 0 -1.6333 1.5698 -6.6794 H 0 0 0 0 0 0 0.2213 4.6825 -7.4840 H 0 0 0 0 0 0 -0.6282 5.6036 -6.2743 H 0 0 0 0 0 0 1.2512 3.2312 -5.6712 H 0 0 0 0 0 0 1.6165 4.9288 -5.4238 H 0 0 0 0 0 0 0.3813 4.1527 -4.4510 H 0 0 0 0 0 0 -2.0744 5.3115 -3.2064 H 0 0 0 0 0 0 -1.3929 4.5276 -0.9524 H 0 0 0 0 0 0 -1.8208 0.4219 -2.2891 H 0 0 0 0 0 0 -2.5108 1.2399 -4.5228 H 0 0 0 0 0 0 1.0973 1.2635 0.0450 O 0 5 0 0 0 0 -2.2742 1.3269 0.6671 N 0 3 0 0 0 0 -2.0250 1.2433 1.6390 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 6 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 36 1 0 0 0 20 36 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03676950 > 15_R_36_17_12_16 > -83.9671 > 6.65937e-05 > 1 > 15_R_36_17_12_16 > 15_R_36_17_12_16 > ZINC03676950-1168 $$$$ ZINC03684630 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.7853 8.5427 -0.7167 C 0 0 0 0 0 0 -0.7477 7.2179 -0.2841 C 0 0 0 0 0 0 -0.0093 5.9161 -0.6326 C 0 0 0 0 0 0 -0.8165 4.7124 -0.4050 N 0 0 0 0 0 0 -2.2336 4.7618 -0.7846 C 0 0 0 0 0 0 -2.9120 6.0942 -0.4323 C 0 0 0 0 0 0 -0.2165 3.5158 -0.1841 C 0 0 0 0 0 0 1.1139 3.3917 -0.0546 N 0 0 0 0 0 0 1.2981 2.0816 0.0908 C 0 0 0 0 0 0 2.4264 1.2411 0.2660 C 0 0 0 0 0 0 2.3121 -0.0969 0.3773 N 0 0 0 0 0 0 1.0623 -0.6133 0.3076 C 0 0 0 0 0 0 -0.0896 0.0830 0.1589 N 0 0 0 0 0 0 0.0324 1.4412 0.0479 C 0 0 0 0 0 0 -0.9086 2.3696 -0.1032 N 0 0 0 0 0 0 -1.3761 -0.5943 0.0355 C 0 0 0 0 0 0 -1.6471 -1.0484 -1.4128 C 0 0 1 0 0 0 -0.9068 -1.7924 -1.7129 H 0 0 0 0 0 0 -3.0547 -1.6240 -1.6323 C 0 0 0 0 0 0 -3.2563 -1.7761 -3.0307 O 0 0 0 0 0 0 -1.5519 0.0372 -2.3057 O 0 0 0 0 0 0 3.6657 1.7466 0.3282 N 0 0 0 0 0 0 -2.1884 9.3591 -1.1267 H 0 0 0 0 0 0 -3.7467 8.5496 -1.2330 H 0 0 0 0 0 0 -2.9674 8.7545 0.3386 H 0 0 0 0 0 0 -0.8325 7.3135 0.8004 H 0 0 0 0 0 0 -0.1586 8.0701 -0.6280 H 0 0 0 0 0 0 0.9111 5.8785 -0.0463 H 0 0 0 0 0 0 0.3015 5.9227 -1.6788 H 0 0 0 0 0 0 -2.3032 4.5697 -1.8568 H 0 0 0 0 0 0 -2.7936 3.9582 -0.3018 H 0 0 0 0 0 0 -3.0587 6.1577 0.6480 H 0 0 0 0 0 0 -3.9048 6.1240 -0.8850 H 0 0 0 0 0 0 0.9945 -1.6906 0.3721 H 0 0 0 0 0 0 -1.3955 -1.4517 0.7102 H 0 0 0 0 0 0 -2.1671 0.0758 0.3761 H 0 0 0 0 0 0 -3.1593 -2.5855 -1.1269 H 0 0 0 0 0 0 -3.8181 -0.9564 -1.2288 H 0 0 0 0 0 0 -4.0690 -2.2416 -3.1740 H 0 0 0 0 0 0 -2.0259 -0.2841 -3.0693 H 0 0 0 0 0 0 4.4670 1.1360 0.3888 H 0 0 0 0 0 0 3.8329 2.7314 0.1859 H 0 0 0 0 0 0 -2.0977 7.2422 -0.8930 N 0 3 0 0 0 0 -1.9578 7.1015 -1.8841 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 43 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 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 43 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 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 35 1 0 0 0 16 36 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 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03684630 > 17_S_21_19_16_18 > 8.57006 > 6.55342e-05 > 1 > 17_S_21_19_16_18 > 17_S_21_19_16_18 > ZINC03684630-1169 $$$$ ZINC03767957 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.6910 2.1147 -0.9558 C 0 0 0 0 0 0 0.8496 0.8579 -1.5673 C 0 0 0 0 0 0 1.5236 -0.1791 -0.8952 C 0 0 0 0 0 0 2.0488 0.0356 0.4070 C 0 0 0 0 0 0 1.8821 1.3016 1.0070 C 0 0 0 0 0 0 1.2075 2.3401 0.3384 C 0 0 0 0 0 0 1.0819 3.5280 0.9585 N 0 0 0 0 0 0 -0.0674 4.3086 0.9541 C 0 0 0 0 0 0 -0.4485 5.2212 0.0223 C 0 0 0 0 0 0 -1.6881 5.8414 0.3554 C 0 0 0 0 0 0 -2.2520 5.4630 1.4837 N 0 0 0 0 0 0 -1.2728 4.2893 2.2045 S 0 0 0 0 0 0 -2.2493 6.8178 -0.4790 N 0 0 0 0 0 0 -3.5495 7.3743 -0.4025 N 0 0 0 0 0 0 -4.0054 7.6056 -1.7797 C 0 0 0 0 0 0 -5.3111 8.4223 -1.7993 C 0 0 0 0 0 0 -5.1231 9.6497 -1.0956 O 0 0 0 0 0 0 -4.7455 9.4437 0.2657 C 0 0 0 0 0 0 -3.4314 8.6435 0.3288 C 0 0 0 0 0 0 0.2699 5.5312 -1.0990 O 0 0 0 0 0 0 2.7768 -1.0453 1.1654 C 0 0 0 0 0 0 2.9172 -2.1625 0.6118 O 0 0 0 0 0 0 1.6592 -1.3848 -1.5190 O 0 0 0 0 0 0 0.1657 2.8877 -1.4934 H 0 0 0 0 0 0 0.4536 0.6818 -2.5557 H 0 0 0 0 0 0 2.2889 1.4513 1.9969 H 0 0 0 0 0 0 1.4829 3.4595 1.8845 H 0 0 0 0 0 0 -1.6927 6.9655 -1.3120 H 0 0 0 0 0 0 -3.2428 8.1532 -2.3364 H 0 0 0 0 0 0 -4.1540 6.6471 -2.2793 H 0 0 0 0 0 0 -6.1266 7.8550 -1.3479 H 0 0 0 0 0 0 -5.6040 8.6411 -2.8261 H 0 0 0 0 0 0 -5.5405 8.9183 0.7972 H 0 0 0 0 0 0 -4.6215 10.4112 0.7523 H 0 0 0 0 0 0 -3.1642 8.4395 1.3668 H 0 0 0 0 0 0 -2.6296 9.2455 -0.1024 H 0 0 0 0 0 0 1.0488 4.9898 -1.0308 H 0 0 0 0 0 0 2.1471 -1.9289 -0.8759 H 0 0 0 0 0 0 3.2124 -0.7958 2.3112 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 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 20 37 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 23 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03767957 > 12.9138 > 9.79888e-05 > 1 > ZINC03767957-1170 $$$$ ZINC03775148 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 7.8741 3.9910 1.0145 C 0 0 0 0 0 0 7.6540 2.9055 -0.0509 C 0 0 0 0 0 0 6.2203 2.3229 -0.0672 C 0 0 1 0 0 0 5.9698 2.0508 0.9581 H 0 0 0 0 0 0 5.1524 3.3164 -0.5877 C 0 0 2 0 0 0 5.2557 4.2912 -0.1086 H 0 0 0 0 0 0 3.7387 2.7964 -0.3197 C 0 0 0 0 0 0 2.9619 2.2477 -1.3732 C 0 0 0 0 0 0 1.6772 1.7212 -1.1312 C 0 0 0 0 0 0 1.1504 1.7254 0.1725 C 0 0 0 0 0 0 1.9090 2.2740 1.2203 C 0 0 0 0 0 0 3.1883 2.8246 0.9891 C 0 0 0 0 0 0 3.8648 3.3830 2.1746 C 0 0 0 0 0 0 3.3012 3.3363 3.3997 C 0 0 0 0 0 0 1.9893 2.7322 3.6284 C 0 0 0 0 0 0 1.4647 2.6375 4.7300 O 0 0 0 0 0 0 1.3775 2.2602 2.5293 N 0 0 0 0 0 0 0.4604 1.8486 2.6349 H 0 0 0 0 0 0 -0.0816 1.2016 0.4394 O 0 0 0 0 0 0 5.4174 3.4850 -1.9690 O 0 0 0 0 0 0 6.5092 -0.1755 -0.2821 C 0 0 0 0 0 0 5.3754 -0.6915 0.6234 C 0 0 0 0 0 0 6.8528 -1.2115 -1.3622 C 0 0 0 0 0 0 7.2715 4.8805 0.8296 H 0 0 0 0 0 0 7.6409 3.6274 2.0163 H 0 0 0 0 0 0 8.9168 4.3129 1.0239 H 0 0 0 0 0 0 8.3751 2.1109 0.1443 H 0 0 0 0 0 0 7.9151 3.3080 -1.0314 H 0 0 0 0 0 0 3.3297 2.2253 -2.3895 H 0 0 0 0 0 0 1.1037 1.3123 -1.9514 H 0 0 0 0 0 0 4.8211 3.8693 2.0689 H 0 0 0 0 0 0 3.8136 3.7682 4.2473 H 0 0 0 0 0 0 -0.5931 0.9616 -0.3195 H 0 0 0 0 0 0 4.9613 4.2644 -2.2705 H 0 0 0 0 0 0 7.4035 -0.0290 0.3266 H 0 0 0 0 0 0 5.6456 -1.6480 1.0747 H 0 0 0 0 0 0 5.1533 -0.0126 1.4473 H 0 0 0 0 0 0 4.4496 -0.8504 0.0680 H 0 0 0 0 0 0 7.6832 -0.8827 -1.9892 H 0 0 0 0 0 0 7.1536 -2.1591 -0.9114 H 0 0 0 0 0 0 6.0032 -1.4211 -2.0144 H 0 0 0 0 0 0 6.1437 1.1123 -0.9153 N 0 3 0 0 0 0 6.7111 1.3073 -1.7284 H 0 0 0 0 0 0 5.1889 1.0677 -1.2448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 21 42 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03775148 > 3_S_42_5_2_4 > 5_S_20_3_7_6 > 4.89465 > 9.03266e-05 > 1 > 3_S_42_5_2_4 > 5_S_20_3_7_6 > 3_S_42_5_2_4 > 5_S_20_3_7_6 > ZINC03775148-1171 $$$$ ZINC03775208 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9236 -5.9357 1.7402 C 0 0 0 0 0 0 -1.8876 -5.0347 0.9517 C 0 0 2 0 0 0 -1.6194 -5.0655 -0.1068 H 0 0 0 0 0 0 -1.9080 -3.5831 1.4393 C 0 0 2 0 0 0 -2.1320 -3.4933 2.5018 H 0 0 0 0 0 0 -2.6605 -2.5091 0.6447 C 0 0 2 0 0 0 -3.1878 -2.8898 -0.2314 H 0 0 0 0 0 0 -1.3817 -1.9100 0.3138 N 0 0 0 0 0 0 -0.6360 -2.8090 1.0327 C 0 0 0 0 0 0 0.5370 -2.8714 1.3341 O 0 0 0 0 0 0 -1.2605 -0.5508 0.0952 C 0 0 0 0 0 0 -2.3154 0.0983 0.6220 C 0 0 0 0 0 0 -3.4851 -1.0258 1.3435 S 0 0 0 0 0 0 -2.5918 1.5903 0.6284 C 0 0 0 0 0 0 -3.0281 2.1186 -0.7495 C 0 0 2 0 0 0 -2.2895 1.8414 -1.5046 H 0 0 0 0 0 0 -3.2452 3.6426 -0.7859 C 0 0 0 0 0 0 -4.5431 3.8635 -1.5761 C 0 0 0 0 0 0 -5.1584 2.4781 -1.6212 C 0 0 0 0 0 0 -6.2926 2.2518 -2.0326 O 0 0 0 0 0 0 -4.3100 1.5710 -1.1562 N 0 0 0 0 0 0 -0.0260 -0.0589 -0.7316 C 0 0 0 0 0 0 0.1689 1.1758 -0.7487 O 0 0 0 0 0 0 -3.1836 -5.5916 1.0957 O 0 0 0 0 0 0 -1.1701 -5.9456 2.8025 H 0 0 0 0 0 0 -0.9499 -6.9638 1.3792 H 0 0 0 0 0 0 0.1066 -5.5890 1.6467 H 0 0 0 0 0 0 -3.3435 1.8145 1.3852 H 0 0 0 0 0 0 -1.6772 2.0967 0.9404 H 0 0 0 0 0 0 -3.3567 4.0402 0.2234 H 0 0 0 0 0 0 -2.3938 4.1490 -1.2420 H 0 0 0 0 0 0 -4.3412 4.1973 -2.5937 H 0 0 0 0 0 0 -5.2102 4.5768 -1.0927 H 0 0 0 0 0 0 -4.5084 0.5838 -1.1043 H 0 0 0 0 0 0 -3.2058 -6.4277 0.6550 H 0 0 0 0 0 0 0.5910 -0.9378 -1.3727 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 22 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 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 24 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03775208 > 2_R_24_4_1_3 > 4_S_6_9_2_5 > 6_R_13_8_4_7 > 15_S_21_14_17_16 > 5.98542 > 6.26613e-05 > 1 > 2_R_24_4_1_3 > 4_S_6_9_2_5 > 6_R_13_8_4_7 > 15_S_21_14_17_16 > 2_R_24_4_1_3 > 4_S_6_9_2_5 > 6_R_13_8_4_7 > 15_S_21_14_17_16 > ZINC03775208-1172 $$$$ ZINC03775433 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9843 4.2911 0.0809 C 0 0 0 0 0 0 -1.2492 3.6145 -1.0905 C 0 0 0 0 0 0 -0.4439 4.6597 -1.8923 C 0 0 0 0 0 0 -0.4153 2.3968 -0.6103 C 0 0 1 0 0 0 -1.0515 1.7385 -0.0163 H 0 0 0 0 0 0 0.1958 1.5687 -1.7513 C 0 0 0 0 0 0 1.4105 1.4443 -1.9037 O 0 0 0 0 0 0 -0.7502 1.0211 -2.5167 O 0 0 0 0 0 0 -0.3647 0.2299 -3.6320 C 0 0 0 0 0 0 -1.6038 -0.2418 -4.4082 C 0 0 1 0 0 0 -2.2004 0.6169 -4.7192 H 0 0 0 0 0 0 -1.2236 -1.0933 -5.6431 C 0 0 0 0 0 0 -1.5806 -2.5619 -5.3070 C 0 0 2 0 0 0 -2.1511 -3.0217 -6.1167 H 0 0 0 0 0 0 -2.4537 -2.4262 -4.0851 C 0 0 0 0 0 0 -2.4585 -1.1855 -3.5992 C 0 0 0 0 0 0 -0.3836 -3.3569 -5.0635 N 0 0 0 0 0 0 0.2257 -3.6994 -3.8786 C 0 0 0 0 0 0 1.3254 -4.3817 -4.0212 N 0 0 0 0 0 0 1.4625 -4.5239 -5.4011 C 0 0 0 0 0 0 0.4178 -3.8962 -6.0493 C 0 0 0 0 0 0 0.2197 -3.8135 -7.4023 N 0 0 0 0 0 0 1.1450 -4.4256 -8.1113 C 0 0 0 0 0 0 2.2329 -5.0829 -7.5543 N 0 0 0 0 0 0 2.4748 -5.1774 -6.1838 C 0 0 0 0 0 0 3.4811 -5.7746 -5.8094 O 0 0 0 0 0 0 1.0220 -4.4073 -9.4394 N 0 0 0 0 0 0 -1.3029 4.7681 0.7857 H 0 0 0 0 0 0 -2.6593 5.0679 -0.2841 H 0 0 0 0 0 0 -2.5986 3.5786 0.6342 H 0 0 0 0 0 0 -2.0253 3.2329 -1.7586 H 0 0 0 0 0 0 0.0358 4.2253 -2.7710 H 0 0 0 0 0 0 -1.1028 5.4477 -2.2622 H 0 0 0 0 0 0 0.3257 5.1488 -1.2947 H 0 0 0 0 0 0 0.2773 0.8186 -4.2897 H 0 0 0 0 0 0 0.2203 -0.6281 -3.2961 H 0 0 0 0 0 0 -1.8249 -0.7733 -6.4956 H 0 0 0 0 0 0 -0.1817 -0.9686 -5.9439 H 0 0 0 0 0 0 -3.0028 -3.2635 -3.6762 H 0 0 0 0 0 0 -3.0162 -0.8603 -2.7330 H 0 0 0 0 0 0 -0.1557 -3.4255 -2.9059 H 0 0 0 0 0 0 2.9321 -5.5457 -8.1108 H 0 0 0 0 0 0 1.6719 -4.8669 -10.0580 H 0 0 0 0 0 0 0.2158 -3.9382 -9.8275 H 0 0 0 0 0 0 1.2459 2.0016 0.4894 H 0 0 0 0 0 0 1.3288 3.3836 -0.3641 H 0 0 0 0 0 0 0.7243 2.8249 0.2218 N 0 3 0 0 0 0 0.4164 3.3460 1.0270 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 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 47 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 35 1 0 0 0 9 36 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 37 1 0 0 0 12 38 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 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 44 1 0 0 0 27 43 1 0 0 0 45 47 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03775433 > 4_S_47_6_2_5 > 10_S_9_16_12_11 > 13_R_17_15_12_14 > -14.8012 > 0.000120518 > 1 > 4_S_47_6_2_5 > 10_S_9_16_12_11 > 13_R_17_15_12_14 > 4_S_47_6_2_5 > 10_S_9_16_12_11 > 13_R_17_15_12_14 > ZINC03775433-1173 $$$$ ZINC03776999 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1663 1.8751 -0.4820 C 0 0 0 0 0 0 -0.0388 1.0341 -0.0740 C 0 0 0 0 0 0 -1.0085 1.5805 0.4398 O 0 0 0 0 0 0 0.0047 -0.3008 -0.2578 N 0 0 0 0 0 0 1.1261 -1.1300 -0.6703 C 0 0 2 0 0 0 1.9604 -0.5724 -1.0995 H 0 0 0 0 0 0 0.4733 -1.9702 -1.7664 C 0 0 0 0 0 0 -0.9330 -2.2551 -1.2050 C 0 0 2 0 0 0 -1.6842 -2.0570 -1.9712 H 0 0 0 0 0 0 -1.0764 -1.2541 -0.0087 C 0 0 1 0 0 0 -2.0628 -0.7880 -0.0566 H 0 0 0 0 0 0 -0.8208 -1.8674 1.4112 C 0 0 2 0 0 0 -1.3065 -2.8317 1.5273 H 0 0 0 0 0 0 -1.4716 -1.0629 2.5441 C 0 0 0 0 0 0 -0.9875 -1.4952 3.9232 C 0 0 0 0 0 0 -1.6876 -1.0249 5.0509 C 0 0 0 0 0 0 -1.2174 -1.3087 6.3429 C 0 0 0 0 0 0 -0.0277 -2.0366 6.5144 C 0 0 0 0 0 0 0.6901 -2.5195 5.3934 C 0 0 0 0 0 0 0.1853 -2.2874 4.0890 C 0 0 0 0 0 0 0.9333 -2.8552 2.8699 C 0 0 1 0 0 0 1.9988 -2.7690 3.0831 H 0 0 0 0 0 0 1.5944 -1.9897 0.5522 C 0 0 1 0 0 0 1.8677 -2.9998 0.2508 H 0 0 0 0 0 0 2.8040 -1.3867 1.1192 C 0 0 0 0 0 0 3.7404 -0.8986 1.5801 N 0 0 0 0 0 0 0.6383 -4.3588 2.5958 C 0 0 0 0 0 0 1.1698 -5.2090 3.5919 O 0 0 0 0 0 0 1.8963 -3.1726 5.5094 O 0 0 0 0 0 0 2.2191 -3.7670 6.7585 C 0 0 0 0 0 0 -1.0805 -3.7138 -0.7650 C 0 0 0 0 0 0 -0.0374 -4.2601 -0.3493 O 0 0 0 0 0 0 1.3797 1.7495 -1.5437 H 0 0 0 0 0 0 0.9649 2.9324 -0.3062 H 0 0 0 0 0 0 2.0498 1.6010 0.0943 H 0 0 0 0 0 0 0.3812 -1.3883 -2.6845 H 0 0 0 0 0 0 1.0541 -2.8576 -2.0267 H 0 0 0 0 0 0 -1.2627 0.0016 2.4437 H 0 0 0 0 0 0 -2.5572 -1.1663 2.4884 H 0 0 0 0 0 0 -2.5825 -0.4288 4.9323 H 0 0 0 0 0 0 -1.7550 -0.9429 7.2062 H 0 0 0 0 0 0 0.3247 -2.1987 7.5217 H 0 0 0 0 0 0 -0.4259 -4.5674 2.4807 H 0 0 0 0 0 0 1.1313 -4.6746 1.6790 H 0 0 0 0 0 0 0.9368 -6.1012 3.3718 H 0 0 0 0 0 0 2.4645 -3.0126 7.5067 H 0 0 0 0 0 0 1.4052 -4.3930 7.1275 H 0 0 0 0 0 0 3.0942 -4.4050 6.6354 H 0 0 0 0 0 0 0.6393 -1.9744 1.7101 N 0 3 1 0 0 0 0.8295 -1.0685 2.1074 H 0 0 0 0 0 0 -2.2371 -4.0853 -0.5116 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 49 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 49 1 0 0 0 25 26 3 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 49 50 1 0 0 0 M CHG 2 49 1 51 -1 M END > ZINC03776999 > 5_R_4_23_7_6 > 8_R_31_10_7_9 > 10_S_4_12_8_11 > 12_S_49_10_14_13 > 21_S_49_27_20_22 > 23_S_49_25_5_24 > 49_R_21_23_12_50 > -52.5029 > 9.09943e-05 > 1 > 5_R_4_23_7_6 > 8_R_31_10_7_9 > 10_S_4_12_8_11 > 12_S_49_10_14_13 > 21_S_49_27_20_22 > 23_S_49_25_5_24 > 49_R_21_23_12_50 > 5_R_4_23_7_6 > 8_R_31_10_7_9 > 10_S_4_12_8_11 > 12_S_49_10_14_13 > 21_S_49_27_20_22 > 23_S_49_25_5_24 > 49_R_21_23_12_50 > ZINC03776999-1174 $$$$ ZINC03778156 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.1183 2.8897 1.1071 C 0 0 0 0 0 0 -0.6602 1.5505 1.2115 O 0 0 0 0 0 0 -0.1607 1.1182 2.4227 C 0 0 0 0 0 0 -0.0668 1.9432 3.5711 C 0 0 0 0 0 0 0.4595 1.4375 4.7737 C 0 0 0 0 0 0 0.9134 0.1068 4.8472 C 0 0 0 0 0 0 0.7931 -0.7270 3.7150 C 0 0 0 0 0 0 0.2681 -0.2276 2.4972 C 0 0 0 0 0 0 0.1427 -0.9889 1.3533 O 0 0 0 0 0 0 0.5614 -2.3446 1.3893 C 0 0 0 0 0 0 1.4579 -0.4188 6.1446 C 0 0 0 0 0 0 0.7492 -0.3850 7.1506 O 0 0 0 0 0 0 2.7255 -0.8878 6.1640 N 0 0 0 0 0 0 3.6678 -0.9100 5.0397 C 0 0 0 0 0 0 4.9949 -1.4051 5.6217 C 0 0 1 0 0 0 5.6315 -0.5569 5.8826 H 0 0 0 0 0 0 4.5931 -2.1528 6.8851 C 0 0 0 0 0 0 3.3516 -1.4043 7.3853 C 0 0 1 0 0 0 2.6793 -2.0939 7.8989 H 0 0 0 0 0 0 3.7428 -0.2472 8.3191 C 0 0 0 0 0 0 4.3552 0.7271 7.8969 O 0 0 0 0 0 0 3.4140 -0.3420 9.6001 N 0 0 0 0 0 0 5.6717 -2.2657 4.7315 O 0 0 0 0 0 0 -0.3145 3.6022 1.2964 H 0 0 0 0 0 0 -1.9446 3.0831 1.7924 H 0 0 0 0 0 0 -1.4824 3.0660 0.0950 H 0 0 0 0 0 0 -0.3943 2.9709 3.5571 H 0 0 0 0 0 0 0.5196 2.0751 5.6451 H 0 0 0 0 0 0 1.1016 -1.7565 3.8049 H 0 0 0 0 0 0 0.4013 -2.7950 0.4098 H 0 0 0 0 0 0 1.6241 -2.4284 1.6204 H 0 0 0 0 0 0 -0.0152 -2.9206 2.1143 H 0 0 0 0 0 0 3.3089 -1.6064 4.2822 H 0 0 0 0 0 0 3.7725 0.0747 4.5809 H 0 0 0 0 0 0 5.4012 -2.1977 7.6171 H 0 0 0 0 0 0 4.3162 -3.1799 6.6429 H 0 0 0 0 0 0 2.8686 -1.1195 9.9350 H 0 0 0 0 0 0 3.6610 0.4251 10.2045 H 0 0 0 0 0 0 6.0398 -1.7501 4.0284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03778156 > 15_R_23_14_17_16 > 18_S_13_20_17_19 > -25.1106 > 9.38514e-05 > 1 > 15_R_23_14_17_16 > 18_S_13_20_17_19 > 15_R_23_14_17_16 > 18_S_13_20_17_19 > ZINC03778156-1175 $$$$ ZINC03778451 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -4.7702 1.6054 0.9243 C 0 0 0 0 0 0 -3.5613 1.1536 0.1167 C 0 0 0 0 0 0 -3.6844 0.2234 -0.6776 O 0 0 0 0 0 0 -2.4298 1.8434 0.3306 N 0 0 0 0 0 0 -1.1409 1.6641 -0.2344 C 0 0 0 0 0 0 -0.6991 0.4748 -0.8571 C 0 0 0 0 0 0 0.6185 0.3865 -1.3454 C 0 0 0 0 0 0 1.5112 1.4655 -1.1995 C 0 0 0 0 0 0 1.0814 2.6576 -0.5688 C 0 0 0 0 0 0 -0.2491 2.7449 -0.1098 C 0 0 0 0 0 0 2.0011 3.8641 -0.3984 C 0 0 0 0 0 0 3.8740 3.6873 1.2364 C 0 0 0 0 0 0 3.9670 2.1798 1.1654 C 0 0 0 0 0 0 3.2258 1.5488 1.9399 O 0 0 0 0 0 0 2.1917 5.4306 1.5239 C 0 0 0 0 0 0 0.7001 5.5539 1.7538 C 0 0 0 0 0 0 0.1994 4.7475 2.5611 O 0 0 0 0 0 0 2.7770 1.3321 -1.6903 O 0 0 0 0 0 0 -5.0272 2.6361 0.6804 H 0 0 0 0 0 0 -5.6324 0.9759 0.7038 H 0 0 0 0 0 0 -4.5616 1.5376 1.9920 H 0 0 0 0 0 0 -2.4995 2.6226 0.9698 H 0 0 0 0 0 0 -1.3464 -0.3826 -0.9585 H 0 0 0 0 0 0 0.9534 -0.5236 -1.8199 H 0 0 0 0 0 0 -0.5994 3.6569 0.3503 H 0 0 0 0 0 0 2.8544 3.7862 -1.0723 H 0 0 0 0 0 0 1.4509 4.7322 -0.7623 H 0 0 0 0 0 0 4.5400 4.1703 0.5202 H 0 0 0 0 0 0 4.2024 3.9772 2.2348 H 0 0 0 0 0 0 2.6766 5.5918 2.4871 H 0 0 0 0 0 0 2.5615 6.1949 0.8391 H 0 0 0 0 0 0 3.4540 1.3199 -0.9924 H 0 0 0 0 0 0 2.4620 4.0691 1.0100 N 0 3 0 0 0 0 1.9127 3.4429 1.5941 H 0 0 0 0 0 0 4.6493 1.6980 0.2400 O 0 5 0 0 0 0 0.0795 6.3382 1.0116 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 M CHG 3 33 1 35 -1 36 -1 M END > ZINC03778451 > -157.836 > 0.000100296 > 1 > ZINC03778451-1176 $$$$ ZINC03779715 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.1321 -0.2508 0.0651 C 0 0 0 0 0 0 -1.2336 1.1697 0.5991 C 0 0 0 0 0 0 -1.4860 1.3740 1.7839 O 0 0 0 0 0 0 -1.0663 2.1587 -0.2774 N 0 0 0 0 0 0 -0.9224 3.5858 0.0050 C 0 0 1 0 0 0 0.0103 3.7366 0.5503 H 0 0 0 0 0 0 -0.7110 4.1931 -1.3497 C 0 0 0 0 0 0 0.1600 3.7146 -2.2356 N 0 0 0 0 0 0 0.0137 4.5317 -3.3605 C 0 0 0 0 0 0 -0.9762 5.4531 -3.1016 C 0 0 0 0 0 0 -1.4296 5.2326 -1.8046 N 0 0 0 0 0 0 -2.5336 5.8776 -1.0979 C 0 0 1 0 0 0 -3.4324 5.3276 -1.3825 H 0 0 0 0 0 0 -2.3913 5.6958 0.4346 C 0 0 1 0 0 0 -3.3200 6.0100 0.9140 H 0 0 0 0 0 0 -2.0786 4.2347 0.8305 C 0 0 1 0 0 0 -1.7990 4.1945 1.8843 H 0 0 0 0 0 0 -3.2772 3.4839 0.7614 O 0 0 0 0 0 0 -1.3624 6.5215 0.9574 O 0 0 0 0 0 0 -2.7452 7.3571 -1.4945 C 0 0 0 0 0 0 -3.4322 7.4881 -2.7277 O 0 0 0 0 0 0 0.8386 4.2946 -4.6083 C 0 0 0 0 0 0 0.8054 5.4862 -5.5814 C 0 0 0 0 0 0 -0.3022 5.8275 -6.0585 O 0 0 0 0 0 0 -0.1603 -0.4137 -0.4013 H 0 0 0 0 0 0 -1.2487 -0.9725 0.8738 H 0 0 0 0 0 0 -1.9106 -0.4359 -0.6751 H 0 0 0 0 0 0 -0.8475 1.9471 -1.2443 H 0 0 0 0 0 0 -1.3565 6.2119 -3.7690 H 0 0 0 0 0 0 -3.0415 2.6038 1.0363 H 0 0 0 0 0 0 -1.4224 6.5212 1.9007 H 0 0 0 0 0 0 -3.3459 7.8614 -0.7374 H 0 0 0 0 0 0 -1.7909 7.8852 -1.5362 H 0 0 0 0 0 0 -2.8813 7.1417 -3.4191 H 0 0 0 0 0 0 1.8758 4.0907 -4.3447 H 0 0 0 0 0 0 0.4730 3.4201 -5.1436 H 0 0 0 0 0 0 1.9006 6.0176 -5.8704 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03779715 > 5_S_4_16_7_6 > 12_R_11_14_20_13 > 14_S_19_16_12_15 > 16_S_18_14_5_17 > 17.2458 > 0.000186965 > 1 > 5_S_4_16_7_6 > 12_R_11_14_20_13 > 14_S_19_16_12_15 > 16_S_18_14_5_17 > 5_S_4_16_7_6 > 12_R_11_14_20_13 > 14_S_19_16_12_15 > 16_S_18_14_5_17 > ZINC03779715-1177 $$$$ ZINC03780614 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.1761 -1.0329 -1.3386 C 0 0 0 0 0 0 3.6481 -0.6860 0.0594 C 0 0 0 0 0 0 2.3428 -0.0214 0.0026 N 0 0 0 0 0 0 2.3193 1.3732 -0.0026 C 0 0 0 0 0 0 1.2022 2.1387 -0.0332 C 0 0 0 0 0 0 -0.1208 1.4447 -0.0645 C 0 0 0 0 0 0 -1.2080 2.0237 -0.1080 O 0 0 0 0 0 0 -0.0640 -0.0451 -0.0570 C 0 0 0 0 0 0 1.1760 -0.7247 -0.0250 C 0 0 0 0 0 0 1.2540 -2.0749 -0.0238 N 0 0 0 0 0 0 0.1179 -2.7965 -0.0491 C 0 0 0 0 0 0 -1.1577 -2.2109 -0.0819 C 0 0 0 0 0 0 -1.2485 -0.8076 -0.0851 C 0 0 0 0 0 0 0.2825 -4.3003 -0.0490 C 0 0 0 0 0 0 1.2852 3.6342 -0.0297 C 0 0 0 0 0 0 0.3091 4.3767 0.0456 O 0 0 0 0 0 0 2.9232 4.4268 -0.1606 S 0 0 0 0 0 0 2.4397 6.1708 0.0702 C 0 0 0 0 0 0 3.6741 7.0943 0.0293 C 0 0 2 0 0 0 4.4185 6.7757 0.7610 H 0 0 0 0 0 0 3.3446 8.5548 0.2109 C 0 0 0 0 0 0 2.3667 8.9773 -0.4360 O 0 0 0 0 0 0 3.4995 -1.7152 -1.8544 H 0 0 0 0 0 0 4.2868 -0.1400 -1.9538 H 0 0 0 0 0 0 5.1495 -1.5192 -1.2751 H 0 0 0 0 0 0 4.3679 -0.0490 0.5742 H 0 0 0 0 0 0 3.5872 -1.5904 0.6670 H 0 0 0 0 0 0 3.3070 1.8056 0.0241 H 0 0 0 0 0 0 -2.0519 -2.8174 -0.1047 H 0 0 0 0 0 0 -2.2179 -0.3303 -0.1103 H 0 0 0 0 0 0 0.2906 -4.6757 -1.0721 H 0 0 0 0 0 0 1.2182 -4.5897 0.4305 H 0 0 0 0 0 0 -0.5354 -4.7789 0.4895 H 0 0 0 0 0 0 1.7066 6.4503 -0.6894 H 0 0 0 0 0 0 1.9401 6.2755 1.0351 H 0 0 0 0 0 0 4.5329 6.2690 -1.6489 H 0 0 0 0 0 0 3.5547 7.6250 -1.8586 H 0 0 0 0 0 0 4.2701 9.2353 0.6877 O 0 5 0 0 0 0 4.2637 7.1708 -1.2975 N 0 3 0 0 0 0 5.0365 7.8152 -1.2054 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 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 39 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 36 39 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 M CHG 2 38 -1 39 1 M END > ZINC03780614 > 19_S_39_18_21_20 > -117.201 > 9.22055e-05 > 1 > 19_S_39_18_21_20 > 19_S_39_18_21_20 > ZINC03780614-1178 $$$$ ZINC03784242 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.2546 7.8512 -0.3716 C 0 0 0 0 0 0 -0.8626 6.7985 -0.4291 C 0 0 2 0 0 0 -1.5674 6.9850 0.3839 H 0 0 0 0 0 0 -0.3432 5.3611 -0.3561 C 0 0 2 0 0 0 0.4426 5.1606 -1.0846 H 0 0 0 0 0 0 -1.3240 4.1802 -0.3043 C 0 0 1 0 0 0 -2.3633 4.5133 -0.2918 H 0 0 0 0 0 0 -1.1309 2.8017 -0.9730 C 0 0 2 0 0 0 -2.0945 2.4406 -1.3372 H 0 0 0 0 0 0 -0.6778 1.8988 0.1570 C 0 0 0 0 0 0 -0.5664 2.5607 1.3135 C 0 0 0 0 0 0 -0.8224 3.8829 1.0365 N 0 0 0 0 0 0 0.0481 4.9410 1.0742 C 0 0 0 0 0 0 0.8778 5.2801 1.8901 O 0 0 0 0 0 0 -0.2731 2.1348 2.7681 C 0 0 0 0 0 0 0.0870 0.9417 2.8849 O 0 0 0 0 0 0 -0.3514 0.4632 -0.1904 C 0 0 2 0 0 0 0.2862 0.0362 0.5821 H 0 0 0 0 0 0 0.4732 0.4678 -1.4937 C 0 0 0 0 0 0 -0.0689 1.4413 -2.5654 C 0 0 0 0 0 0 -0.1958 2.7640 -2.0404 O 0 0 0 0 0 0 -1.8409 -0.5878 -0.3168 S 0 0 0 0 0 0 -2.0924 -1.0551 1.4241 C 0 0 0 0 0 0 -2.8738 0.0020 2.2280 C 0 0 0 0 0 0 -1.5514 6.9738 -1.6542 O 0 0 0 0 0 0 -0.1439 8.8638 -0.4347 H 0 0 0 0 0 0 0.8135 7.7821 0.5627 H 0 0 0 0 0 0 0.9658 7.7191 -1.1880 H 0 0 0 0 0 0 0.5512 -0.5411 -1.8993 H 0 0 0 0 0 0 1.4919 0.7739 -1.2517 H 0 0 0 0 0 0 0.6121 1.4703 -3.4162 H 0 0 0 0 0 0 -1.0304 1.0951 -2.9481 H 0 0 0 0 0 0 -2.6293 -2.0039 1.4496 H 0 0 0 0 0 0 -1.1116 -1.2525 1.8595 H 0 0 0 0 0 0 -2.8310 0.9679 1.7245 H 0 0 0 0 0 0 -3.9300 -0.2596 2.2934 H 0 0 0 0 0 0 -1.2981 0.3879 3.4150 H 0 0 0 0 0 0 -2.6021 1.0612 3.9853 H 0 0 0 0 0 0 -1.8859 7.8572 -1.6972 H 0 0 0 0 0 0 -1.0427 2.6647 3.5960 O 0 5 0 0 0 0 -2.3053 0.1836 3.5749 N 0 3 0 0 0 0 -2.3910 -0.5967 4.1984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 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 15 16 2 0 0 0 15 40 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 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 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 41 1 0 0 0 25 39 1 0 0 0 37 41 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 M CHG 2 40 -1 41 1 M END > ZINC03784242 > 2_R_25_4_1_3 > 4_S_13_2_6_5 > 6_S_12_8_4_7 > 8_S_21_6_10_9 > 17_S_22_10_19_18 > -93.4463 > 9.27884e-05 > 1 > 2_R_25_4_1_3 > 4_S_13_2_6_5 > 6_S_12_8_4_7 > 8_S_21_6_10_9 > 17_S_22_10_19_18 > 2_R_25_4_1_3 > 4_S_13_2_6_5 > 6_S_12_8_4_7 > 8_S_21_6_10_9 > 17_S_22_10_19_18 > ZINC03784242-1179 $$$$ ZINC03786334 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.1532 -2.9043 -8.0689 C 0 0 0 0 0 0 -5.2668 -2.0302 -7.4011 O 0 0 0 0 0 0 -4.6266 -2.4559 -6.3035 C 0 0 0 0 0 0 -4.5237 -3.6445 -5.9856 O 0 0 0 0 0 0 -3.9713 -1.3589 -5.5487 C 0 0 0 0 0 0 -4.5623 -0.1576 -5.3133 C 0 0 0 0 0 0 -3.7781 0.8167 -4.7025 N 0 0 0 0 0 0 -2.3247 0.8317 -4.5629 C 0 0 2 0 0 0 -1.8400 1.1595 -5.4848 H 0 0 0 0 0 0 -1.9339 -0.5987 -4.1602 C 0 0 0 0 0 0 -2.5197 -1.6483 -5.1347 C 0 0 0 0 0 0 -2.4989 2.0000 -3.5785 C 0 0 1 0 0 0 -2.1732 2.9640 -3.9717 H 0 0 0 0 0 0 -3.9971 1.7334 -3.7016 C 0 0 0 0 0 0 -4.9527 2.0596 -3.0319 O 0 0 0 0 0 0 -2.0780 1.6970 -2.2183 N 0 0 0 0 0 0 -0.8396 1.7988 -1.7446 C 0 0 0 0 0 0 0.1131 2.2116 -2.4038 O 0 0 0 0 0 0 -0.5849 1.3774 -0.2925 C 0 0 1 0 0 0 -1.2310 1.9604 0.3664 H 0 0 0 0 0 0 -0.8730 -0.0855 -0.1966 C 0 0 0 0 0 0 -0.2173 -1.0515 -1.0058 C 0 0 0 0 0 0 -0.5123 -2.4232 -0.8960 C 0 0 0 0 0 0 -1.4654 -2.8645 0.0365 C 0 0 0 0 0 0 -2.1192 -1.9305 0.8570 C 0 0 0 0 0 0 -1.8219 -0.5595 0.7411 C 0 0 0 0 0 0 -6.0024 0.3326 -5.7029 C 0 0 0 0 0 0 -6.0794 1.5200 -6.0891 O 0 0 0 0 0 0 -6.6082 -2.3915 -8.9158 H 0 0 0 0 0 0 -5.6296 -3.7862 -8.4391 H 0 0 0 0 0 0 -6.9511 -3.2243 -7.3973 H 0 0 0 0 0 0 -0.8509 -0.7039 -4.1075 H 0 0 0 0 0 0 -2.3143 -0.8286 -3.1643 H 0 0 0 0 0 0 -1.9244 -1.6750 -6.0477 H 0 0 0 0 0 0 -2.4539 -2.6411 -4.6876 H 0 0 0 0 0 0 -2.8324 1.3344 -1.6471 H 0 0 0 0 0 0 0.5059 -0.7541 -1.7531 H 0 0 0 0 0 0 -0.0205 -3.1414 -1.5383 H 0 0 0 0 0 0 -1.7046 -3.9167 0.1132 H 0 0 0 0 0 0 -2.8619 -2.2693 1.5669 H 0 0 0 0 0 0 -2.3573 0.1292 1.3806 H 0 0 0 0 0 0 1.0507 1.2660 0.9506 H 0 0 0 0 0 0 1.3569 1.2028 -0.6894 H 0 0 0 0 0 0 0.8182 1.6395 0.0455 N 0 3 0 0 0 0 0.9731 2.6341 -0.0207 H 0 0 0 0 0 0 -6.9259 -0.4966 -5.5638 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 7 8 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 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 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 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 42 44 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M CHG 2 44 1 46 -1 M END > ZINC03786334 > 8_R_7_12_10_9 > 12_S_16_14_8_13 > 19_R_44_17_21_20 > -69.5705 > 8.37459e-05 > 1 > 8_R_7_12_10_9 > 12_S_16_14_8_13 > 19_R_44_17_21_20 > 8_R_7_12_10_9 > 12_S_16_14_8_13 > 19_R_44_17_21_20 > ZINC03786334-1180 $$$$ ZINC03787422 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.4407 -5.0369 -0.4630 C 0 0 0 0 0 0 -5.1580 -4.8434 -0.0123 C 0 0 0 0 0 0 -4.4483 -4.2270 -1.0426 N 0 0 0 0 0 0 -5.3351 -4.0808 -2.0634 C 0 0 0 0 0 0 -6.5437 -4.5491 -1.7565 N 0 0 0 0 0 0 -5.0525 -3.4651 -3.3591 N 0 3 0 0 0 0 -4.0053 -2.8302 -3.4828 O 0 0 0 0 0 0 -5.8811 -3.5856 -4.2534 O 0 5 0 0 0 0 -3.0328 -3.8751 -0.9578 C 0 0 0 0 0 0 -2.7969 -2.4531 -0.3981 C 0 0 1 0 0 0 -3.3276 -2.3649 0.5529 H 0 0 0 0 0 0 -1.3151 -2.1104 -0.1769 C 0 0 0 0 0 0 0.1069 -0.0385 -0.0581 C 0 0 0 0 0 0 -0.0115 1.4978 0.0318 C 0 0 0 0 0 0 1.3676 2.1821 -0.0463 C 0 0 0 0 0 0 2.2520 1.6406 0.9974 N 0 0 0 0 0 0 2.4841 0.1990 0.8436 C 0 0 0 0 0 0 1.1496 -0.5641 0.9540 C 0 0 0 0 0 0 2.6461 2.3014 2.1123 C 0 0 0 0 0 0 3.3320 1.8190 3.0052 O 0 0 0 0 0 0 2.1555 3.5671 2.1803 O 0 0 0 0 0 0 -3.2834 -1.4318 -1.2556 O 0 0 0 0 0 0 -7.2881 -5.4871 0.0363 H 0 0 0 0 0 0 -4.7190 -5.1081 0.9394 H 0 0 0 0 0 0 -2.5531 -4.0237 -1.9257 H 0 0 0 0 0 0 -2.5585 -4.6026 -0.2966 H 0 0 0 0 0 0 -0.7515 -2.3241 -1.0874 H 0 0 0 0 0 0 -0.8836 -2.7158 0.6222 H 0 0 0 0 0 0 0.4508 -0.2811 -1.0662 H 0 0 0 0 0 0 -0.6487 1.8813 -0.7670 H 0 0 0 0 0 0 -0.4861 1.7892 0.9711 H 0 0 0 0 0 0 1.8276 1.9962 -1.0177 H 0 0 0 0 0 0 1.2519 3.2654 0.0073 H 0 0 0 0 0 0 3.1939 -0.1848 1.5796 H 0 0 0 0 0 0 2.9491 0.0215 -0.1270 H 0 0 0 0 0 0 0.7759 -0.4569 1.9743 H 0 0 0 0 0 0 1.3393 -1.6277 0.8039 H 0 0 0 0 0 0 2.4791 3.9900 2.9640 H 0 0 0 0 0 0 -3.5026 -1.7951 -2.1160 H 0 0 0 0 0 0 -1.2173 -0.6691 0.1427 N 0 3 0 0 0 0 -1.5646 -0.4955 1.0743 H 0 0 0 0 0 0 -1.8951 -0.2675 -0.5034 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 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 6 8 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 22 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 3 6 1 8 -1 40 1 M END > ZINC03787422 > 10_R_22_9_12_11 > 48.3709 > 7.99669e-05 > 1 > 10_R_22_9_12_11 > 10_R_22_9_12_11 > ZINC03787422-1181 $$$$ ZINC03787422 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -6.5189 -5.0933 -0.4402 C 0 0 0 0 0 0 -5.2544 -4.9069 0.0746 C 0 0 0 0 0 0 -4.4926 -4.2982 -0.9037 N 0 0 0 0 0 0 -5.2792 -4.1235 -1.9889 C 0 0 0 0 0 0 -4.9400 -3.5263 -3.2950 N 0 3 0 0 0 0 -3.8126 -3.0760 -3.4740 O 0 0 0 0 0 0 -5.8362 -3.5035 -4.1272 O 0 5 0 0 0 0 -3.0575 -3.9325 -0.7824 C 0 0 0 0 0 0 -2.8083 -2.4637 -0.3444 C 0 0 1 0 0 0 -3.2425 -2.3324 0.6496 H 0 0 0 0 0 0 -1.3231 -2.0441 -0.2905 C 0 0 0 0 0 0 0.1079 0.0232 -0.1353 C 0 0 0 0 0 0 -0.0004 1.5564 0.0231 C 0 0 0 0 0 0 1.3811 2.2394 -0.0273 C 0 0 0 0 0 0 2.2598 1.6438 0.9900 N 0 0 0 0 0 0 2.4997 0.2166 0.7488 C 0 0 0 0 0 0 1.1683 -0.5553 0.8314 C 0 0 0 0 0 0 2.6042 2.2242 2.1640 C 0 0 0 0 0 0 3.2662 1.6836 3.0411 O 0 0 0 0 0 0 2.0815 3.4699 2.3128 O 0 0 0 0 0 0 -3.4575 -1.5437 -1.2029 O 0 0 0 0 0 0 -7.4068 -5.5375 -0.0001 H 0 0 0 0 0 0 -4.8661 -5.1756 1.0521 H 0 0 0 0 0 0 -2.5489 -4.1738 -1.7165 H 0 0 0 0 0 0 -2.6167 -4.6059 -0.0445 H 0 0 0 0 0 0 -0.8514 -2.2153 -1.2606 H 0 0 0 0 0 0 -0.7816 -2.6501 0.4384 H 0 0 0 0 0 0 0.4325 -0.1760 -1.1591 H 0 0 0 0 0 0 -0.6374 1.9815 -0.7544 H 0 0 0 0 0 0 -0.4681 1.8097 0.9769 H 0 0 0 0 0 0 1.8401 2.0990 -1.0070 H 0 0 0 0 0 0 1.2747 3.3200 0.0800 H 0 0 0 0 0 0 3.2215 -0.2028 1.4531 H 0 0 0 0 0 0 2.9551 0.0981 -0.2354 H 0 0 0 0 0 0 0.8109 -0.5069 1.8621 H 0 0 0 0 0 0 1.3637 -1.6071 0.6195 H 0 0 0 0 0 0 2.3857 3.8474 3.1276 H 0 0 0 0 0 0 -3.2471 -1.7139 -2.1213 H 0 0 0 0 0 0 -1.2201 -0.6066 0.0655 N 0 3 0 0 0 0 -1.5120 -0.4650 1.0227 H 0 0 0 0 0 0 -1.9000 -0.1352 -0.5221 H 0 0 0 0 0 0 -6.4972 -4.5975 -1.7175 N 0 3 0 0 0 0 -7.2638 -4.5820 -2.3863 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 42 2 0 0 0 5 6 2 0 0 0 5 7 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 21 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 42 43 1 0 0 0 M CHG 4 5 1 7 -1 39 1 42 1 M END > ZINC03787422 > 9_R_21_8_11_10 > 93.1883 > 9.41485e-05 > 1 > 9_R_21_8_11_10 > 9_R_21_8_11_10 > ZINC03787422-1182 $$$$ ZINC03789380 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.2476 4.4163 0.0383 C 0 0 0 0 0 0 4.4079 4.6297 -1.2101 C 0 0 0 0 0 0 4.1224 6.0256 -1.7217 C 0 0 0 0 0 0 5.0484 5.1165 -2.4945 C 0 0 0 0 0 0 3.2972 3.6153 -1.3242 C 0 0 0 0 0 0 3.3019 2.7332 -2.1840 O 0 0 0 0 0 0 2.3509 3.7897 -0.3767 O 0 0 0 0 0 0 1.1855 3.0542 -0.3442 C 0 0 0 0 0 0 -0.0234 3.7723 -0.2321 C 0 0 0 0 0 0 -1.2566 3.1015 -0.1239 C 0 0 0 0 0 0 -1.2954 1.6934 -0.1231 C 0 0 0 0 0 0 -0.0948 0.9647 -0.2390 C 0 0 0 0 0 0 1.1392 1.6337 -0.3424 C 0 0 0 0 0 0 2.2675 0.8750 -0.4307 O 0 0 0 0 0 0 -2.6203 0.9661 0.0260 C 0 0 0 0 0 0 -3.0381 0.8441 1.5080 C 0 0 1 0 0 0 -3.1854 1.8317 1.9483 H 0 0 0 0 0 0 -4.2524 -0.0282 1.7118 C 0 0 0 0 0 0 -4.2135 -1.1513 1.1697 O 0 0 0 0 0 0 5.6226 3.3926 0.0771 H 0 0 0 0 0 0 6.1027 5.0925 0.0455 H 0 0 0 0 0 0 4.6558 4.6056 0.9347 H 0 0 0 0 0 0 3.1426 6.2241 -2.1535 H 0 0 0 0 0 0 4.5709 6.8617 -1.1891 H 0 0 0 0 0 0 6.1112 5.3486 -2.4747 H 0 0 0 0 0 0 4.6825 4.7146 -3.4384 H 0 0 0 0 0 0 -0.0029 4.8525 -0.2222 H 0 0 0 0 0 0 -2.1700 3.6753 -0.0404 H 0 0 0 0 0 0 -0.1076 -0.1161 -0.2619 H 0 0 0 0 0 0 2.8900 1.2835 -1.0271 H 0 0 0 0 0 0 -3.3922 1.5076 -0.5237 H 0 0 0 0 0 0 -2.5497 -0.0109 -0.4567 H 0 0 0 0 0 0 -2.1618 -0.8547 1.9402 H 0 0 0 0 0 0 -1.1434 0.4594 2.2070 H 0 0 0 0 0 0 -5.0067 0.3278 2.6331 O 0 5 0 0 0 0 -2.0741 0.0895 2.2951 N 0 3 0 0 0 0 -2.4219 0.0943 3.2424 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 4 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 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 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 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 18 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 33 36 1 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03789380 > 16_S_36_18_15_17 > -87.9863 > 0.000116884 > 1 > 16_S_36_18_15_17 > 16_S_36_18_15_17 > ZINC03789380-1183 $$$$ ZINC03791081 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -3.3290 0.2801 0.5840 C 0 0 0 0 0 0 -2.5557 1.1129 1.6172 C 0 0 0 0 0 0 -2.5870 2.6369 1.3581 C 0 0 0 0 0 0 -1.9840 3.0276 -0.0154 C 0 0 0 0 0 0 -0.5210 2.6072 -0.2375 C 0 0 0 0 0 0 -1.9536 3.3978 2.5489 C 0 0 0 0 0 0 -0.8675 5.5732 2.1418 C 0 0 0 0 0 0 -1.0128 7.1012 2.0278 C 0 0 1 0 0 0 -1.7370 7.3373 1.2421 H 0 0 0 0 0 0 -1.5486 7.6269 3.3596 C 0 0 2 0 0 0 -0.8547 7.3868 4.1695 H 0 0 0 0 0 0 -2.9228 7.0101 3.6195 C 0 0 1 0 0 0 -3.6290 7.3826 2.8732 H 0 0 0 0 0 0 -2.9102 5.4557 3.6186 C 0 0 1 0 0 0 -2.4435 5.1247 4.5491 H 0 0 0 0 0 0 -4.3706 4.9532 3.5501 C 0 0 0 0 0 0 -4.8047 5.0639 2.2013 O 0 0 0 0 0 0 -3.3122 7.4898 4.8844 O 0 0 0 0 0 0 -1.7053 9.0284 3.2952 O 0 0 0 0 0 0 0.2760 7.7343 1.7403 N 0 0 0 0 0 0 0.5637 7.8900 0.5441 N 0 3 0 0 0 0 0.7301 7.9005 -0.5794 N 0 5 0 0 0 0 -3.3524 -0.7707 0.8762 H 0 0 0 0 0 0 -2.8683 0.3235 -0.4032 H 0 0 0 0 0 0 -4.3626 0.6147 0.4891 H 0 0 0 0 0 0 -2.9924 0.9051 2.5954 H 0 0 0 0 0 0 -1.5280 0.7517 1.6752 H 0 0 0 0 0 0 -3.6430 2.9073 1.3219 H 0 0 0 0 0 0 -2.5871 2.5849 -0.8097 H 0 0 0 0 0 0 -2.0794 4.1004 -0.1804 H 0 0 0 0 0 0 -0.1669 2.9577 -1.2083 H 0 0 0 0 0 0 0.1561 3.0045 0.5168 H 0 0 0 0 0 0 -0.4134 1.5218 -0.2415 H 0 0 0 0 0 0 -2.3853 3.0164 3.4753 H 0 0 0 0 0 0 -0.8951 3.1438 2.6277 H 0 0 0 0 0 0 -0.1275 5.3398 2.9106 H 0 0 0 0 0 0 -0.4691 5.1836 1.2049 H 0 0 0 0 0 0 -4.4618 3.9159 3.8757 H 0 0 0 0 0 0 -5.0193 5.5375 4.2071 H 0 0 0 0 0 0 -5.7540 4.9731 2.1766 H 0 0 0 0 0 0 -3.1527 8.4313 4.8679 H 0 0 0 0 0 0 -0.8607 9.4099 3.0821 H 0 0 0 0 0 0 -2.1479 4.8767 2.4648 N 0 3 2 0 0 0 -2.8117 5.0218 1.7084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 43 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 19 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 14 43 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 43 44 1 0 0 0 M CHG 3 21 1 22 -1 43 1 M END > ZINC03791081 > 8_S_20_10_7_9 > 10_R_19_12_8_11 > 12_R_18_10_14_13 > 14_R_43_12_16_15 > 43_R_14_7_6_44 > 40.9803 > 6.83673e-05 > 1 > 8_S_20_10_7_9 > 10_R_19_12_8_11 > 12_R_18_10_14_13 > 14_R_43_12_16_15 > 43_R_14_7_6_44 > 8_S_20_10_7_9 > 10_R_19_12_8_11 > 12_R_18_10_14_13 > 14_R_43_12_16_15 > 43_R_14_7_6_44 > ZINC03791081-1184 $$$$ ZINC03792009 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -1.2132 4.7542 7.2192 C 0 0 0 0 0 0 -0.5014 4.4355 5.8922 C 0 0 0 0 0 0 0.8515 3.7451 6.1690 C 0 0 0 0 0 0 -1.4291 3.6753 4.8974 C 0 0 2 0 0 0 -2.3568 4.2373 4.7706 H 0 0 0 0 0 0 -1.7653 2.2378 5.3120 C 0 0 0 0 0 0 -1.0228 1.3363 4.8507 O 0 0 0 0 0 0 -1.6259 3.6603 2.4111 C 0 0 0 0 0 0 -0.7969 3.3150 1.1712 C 0 0 2 0 0 0 -1.6316 3.4288 -0.1234 C 0 0 2 0 0 0 -2.5818 2.9078 0.0170 H 0 0 0 0 0 0 -0.8580 2.8395 -1.3154 C 0 0 1 0 0 0 0.0051 3.4599 -1.5657 H 0 0 0 0 0 0 -0.3935 1.4143 -1.0186 C 0 0 1 0 0 0 0.2520 1.0569 -1.8234 H 0 0 0 0 0 0 0.3893 1.3852 0.3050 C 0 0 0 0 0 0 -0.3629 1.9994 1.3499 O 0 0 0 0 0 0 -1.5306 0.5664 -0.9655 O 0 0 0 0 0 0 -1.7428 2.7828 -2.4136 O 0 0 0 0 0 0 -1.8403 4.7855 -0.4583 O 0 0 0 0 0 0 0.2647 4.2346 1.0777 O 0 0 0 0 0 0 -0.5951 5.3765 7.8667 H 0 0 0 0 0 0 -2.1516 5.2832 7.0503 H 0 0 0 0 0 0 -1.4522 3.8426 7.7703 H 0 0 0 0 0 0 -0.2740 5.3995 5.4358 H 0 0 0 0 0 0 1.4200 3.5587 5.2586 H 0 0 0 0 0 0 1.4765 4.3569 6.8205 H 0 0 0 0 0 0 0.7123 2.7852 6.6704 H 0 0 0 0 0 0 -1.9856 4.6878 2.3418 H 0 0 0 0 0 0 -2.4917 2.9972 2.4657 H 0 0 0 0 0 0 0.6326 0.3614 0.5909 H 0 0 0 0 0 0 1.3394 1.9097 0.1915 H 0 0 0 0 0 0 -1.2835 -0.2502 -0.5506 H 0 0 0 0 0 0 -2.1750 1.9362 -2.3176 H 0 0 0 0 0 0 -2.1761 4.7630 -1.3516 H 0 0 0 0 0 0 -0.0619 4.9105 0.4839 H 0 0 0 0 0 0 -2.8228 2.0673 5.9393 O 0 5 0 0 0 0 -0.7846 3.4784 3.6004 N 0 3 0 0 0 0 -0.6397 2.4626 3.7209 H 0 0 0 0 0 0 0.1114 3.9209 3.5149 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 6 1 0 0 0 4 38 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC03792009 > 4_R_38_6_2_5 > 9_R_17_21_10_8 > 10_S_20_9_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > -87.4946 > 0.00011859 > 1 > 4_R_38_6_2_5 > 9_R_17_21_10_8 > 10_S_20_9_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > 4_R_38_6_2_5 > 9_R_17_21_10_8 > 10_S_20_9_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > ZINC03792009-1185 $$$$ ZINC03792396 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.0715 1.3897 1.3962 C 0 0 0 0 0 0 -0.3445 0.8284 0.1696 C 0 0 0 0 0 0 -0.9086 1.3803 -1.1255 C 0 0 0 0 0 0 -1.8121 0.6179 -1.8914 C 0 0 0 0 0 0 -2.3537 1.1489 -3.0769 C 0 0 0 0 0 0 -2.0017 2.4415 -3.5101 C 0 0 0 0 0 0 -1.0654 3.1987 -2.7610 C 0 0 0 0 0 0 -0.5404 2.6684 -1.5609 C 0 0 0 0 0 0 -0.6518 4.5851 -3.2267 C 0 0 2 0 0 0 -1.1526 5.2638 -2.5322 H 0 0 0 0 0 0 -1.1582 4.8700 -4.6530 C 0 0 1 0 0 0 -0.4950 4.3745 -5.3650 H 0 0 0 0 0 0 -2.5848 4.3177 -4.8958 C 0 0 0 0 0 0 -2.5825 2.9091 -4.6688 O 0 0 0 0 0 0 -2.9792 4.4782 -6.3737 C 0 0 0 0 0 0 -3.6601 4.9690 -3.9990 C 0 0 0 0 0 0 -1.0902 6.2632 -4.8811 O 0 0 0 0 0 0 0.8078 4.7604 -3.1695 N 0 0 1 0 0 0 1.2431 6.0123 -2.5261 C 0 0 2 0 0 0 2.7685 6.0901 -2.3632 C 0 0 0 0 0 0 2.7156 6.1788 -0.9032 C 0 0 0 0 0 0 3.5098 6.0381 0.0281 O 0 0 0 0 0 0 1.2084 6.0393 -0.9571 C 0 0 0 0 0 0 0.4035 5.8191 -0.0528 O 0 0 0 0 0 0 3.7298 5.5620 -2.9703 N 0 0 0 0 0 0 -0.9830 2.4757 1.4450 H 0 0 0 0 0 0 -2.1333 1.1427 1.3701 H 0 0 0 0 0 0 -0.6561 0.9809 2.3174 H 0 0 0 0 0 0 -0.4126 -0.2603 0.1641 H 0 0 0 0 0 0 0.7183 1.0675 0.2261 H 0 0 0 0 0 0 -2.1054 -0.3703 -1.5677 H 0 0 0 0 0 0 -3.0569 0.5666 -3.6541 H 0 0 0 0 0 0 0.1344 3.2521 -0.9526 H 0 0 0 0 0 0 -3.9566 4.0380 -6.5714 H 0 0 0 0 0 0 -3.0250 5.5296 -6.6592 H 0 0 0 0 0 0 -2.2602 3.9878 -7.0299 H 0 0 0 0 0 0 -3.4648 4.8150 -2.9385 H 0 0 0 0 0 0 -3.7153 6.0443 -4.1702 H 0 0 0 0 0 0 -4.6452 4.5514 -4.2066 H 0 0 0 0 0 0 -0.1728 6.4870 -4.8621 H 0 0 0 0 0 0 1.1732 3.9642 -2.6523 H 0 0 0 0 0 0 3.4136 4.9834 -3.7368 H 0 0 0 0 0 0 0.7656 6.8897 -2.9641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 25 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 42 1 0 0 0 M END > ZINC03792396 > 9_R_18_11_7_10 > 11_S_17_13_9_12 > 19_R_18_23_20_43 > 65.3383 > 5.45739e-05 > 1 > 9_R_18_11_7_10 > 11_S_17_13_9_12 > 18_S_19_9_41 > 19_R_18_23_20_43 > 9_R_18_11_7_10 > 11_S_17_13_9_12 > 18_S_19_9_41 > 19_R_18_23_20_43 > ZINC03792396-1186 $$$$ ZINC03798786 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 7.3624 3.9333 -4.6032 C 0 0 0 0 0 0 6.7734 2.6519 -3.9945 C 0 0 0 0 0 0 7.3835 1.4109 -4.6666 C 0 0 0 0 0 0 6.9648 2.6404 -2.4607 C 0 0 0 0 0 0 6.2227 1.5182 -1.7006 C 0 0 1 0 0 0 6.5638 0.5375 -2.0345 H 0 0 0 0 0 0 6.4876 1.5919 -0.1895 C 0 0 0 0 0 0 5.5391 1.9948 0.5322 O 0 0 0 0 0 0 4.7807 1.6551 -1.8524 N 0 0 0 0 0 0 3.9642 0.8399 -2.5107 C 0 0 0 0 0 0 4.3474 0.0039 -3.3307 O 0 0 0 0 0 0 2.4671 0.9898 -2.2538 C 0 0 2 0 0 0 2.1791 1.9947 -2.5669 H 0 0 0 0 0 0 2.0731 0.7526 -0.7753 C 0 0 0 0 0 0 1.9806 2.0130 0.0488 C 0 0 0 0 0 0 0.9022 2.8177 0.3456 C 0 0 0 0 0 0 1.3184 3.9022 1.1192 N 0 0 0 0 0 0 2.6240 3.7144 1.2758 C 0 0 0 0 0 0 3.0674 2.6226 0.6544 N 0 0 0 0 0 0 4.0801 2.3107 0.7019 H 0 0 0 0 0 0 0.5074 0.4086 -3.6986 C 0 0 0 0 0 0 -0.2019 -0.9209 -3.8521 C 0 0 0 0 0 0 0.0443 -1.7776 -2.9708 O 0 0 0 0 0 0 8.4363 3.9981 -4.4243 H 0 0 0 0 0 0 7.2002 3.9704 -5.6806 H 0 0 0 0 0 0 6.9005 4.8217 -4.1715 H 0 0 0 0 0 0 5.7047 2.6581 -4.2091 H 0 0 0 0 0 0 6.9054 0.4942 -4.3213 H 0 0 0 0 0 0 7.2607 1.4470 -5.7490 H 0 0 0 0 0 0 8.4496 1.3278 -4.4529 H 0 0 0 0 0 0 6.6470 3.5988 -2.0472 H 0 0 0 0 0 0 8.0295 2.5677 -2.2310 H 0 0 0 0 0 0 4.4131 2.2092 -1.0842 H 0 0 0 0 0 0 2.7532 0.0527 -0.2849 H 0 0 0 0 0 0 1.0873 0.2870 -0.7233 H 0 0 0 0 0 0 -0.1348 2.7071 0.0613 H 0 0 0 0 0 0 3.2653 4.3737 1.8449 H 0 0 0 0 0 0 -0.0670 1.0342 -3.0146 H 0 0 0 0 0 0 0.6282 0.9294 -4.6492 H 0 0 0 0 0 0 7.6128 1.2544 0.2190 O 0 5 0 0 0 0 1.7970 0.0199 -3.1323 N 0 3 0 0 0 0 1.5129 -0.8440 -2.6626 H 0 0 0 0 0 0 2.4456 -0.2647 -3.8541 H 0 0 0 0 0 0 -0.8912 -1.0783 -4.8724 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 41 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 3 40 -1 41 1 44 -1 M END > ZINC03798786 > 5_S_9_7_4_6 > 12_S_41_10_14_13 > -191.377 > 9.63006e-05 > 1 > 5_S_9_7_4_6 > 12_S_41_10_14_13 > 5_S_9_7_4_6 > 12_S_41_10_14_13 > ZINC03798786-1187 $$$$ ZINC03798786 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 8.0064 3.8535 -4.7596 C 0 0 0 0 0 0 7.2261 2.6573 -4.1941 C 0 0 0 0 0 0 7.9943 1.3485 -4.4422 C 0 0 0 0 0 0 6.9024 2.8755 -2.6992 C 0 0 0 0 0 0 5.9916 1.7967 -2.0719 C 0 0 1 0 0 0 6.4600 0.8106 -2.0566 H 0 0 0 0 0 0 5.5922 2.2250 -0.6513 C 0 0 0 0 0 0 4.8132 3.2087 -0.5670 O 0 0 0 0 0 0 4.6812 1.8071 -2.6976 N 0 0 0 0 0 0 3.9591 0.6986 -2.8576 C 0 0 0 0 0 0 4.3734 -0.3377 -3.3735 O 0 0 0 0 0 0 2.5376 0.7345 -2.3280 C 0 0 2 0 0 0 2.1431 1.7391 -2.4962 H 0 0 0 0 0 0 2.5184 0.4035 -0.8075 C 0 0 0 0 0 0 1.8783 1.4688 0.0479 C 0 0 0 0 0 0 0.6037 1.5762 0.5742 C 0 0 0 0 0 0 1.7380 3.3621 1.1363 C 0 0 0 0 0 0 2.5651 2.6083 0.4262 N 0 0 0 0 0 0 3.5624 2.8597 0.1455 H 0 0 0 0 0 0 0.4915 0.2365 -3.6668 C 0 0 0 0 0 0 -0.4324 0.2339 -2.4656 C 0 0 0 0 0 0 -0.3921 -0.8036 -1.7689 O 0 0 0 0 0 0 8.9669 3.9742 -4.2573 H 0 0 0 0 0 0 8.2018 3.7302 -5.8252 H 0 0 0 0 0 0 7.4487 4.7823 -4.6356 H 0 0 0 0 0 0 6.2853 2.5991 -4.7430 H 0 0 0 0 0 0 7.4031 0.4779 -4.1570 H 0 0 0 0 0 0 8.2435 1.2320 -5.4972 H 0 0 0 0 0 0 8.9255 1.3197 -3.8755 H 0 0 0 0 0 0 6.4409 3.8573 -2.5755 H 0 0 0 0 0 0 7.8329 2.9186 -2.1308 H 0 0 0 0 0 0 4.2101 2.6006 -2.2683 H 0 0 0 0 0 0 3.5174 0.2127 -0.4124 H 0 0 0 0 0 0 1.9821 -0.5259 -0.6164 H 0 0 0 0 0 0 -0.2565 0.9226 0.4946 H 0 0 0 0 0 0 2.0033 4.3323 1.5364 H 0 0 0 0 0 0 0.5863 1.2181 -4.1343 H 0 0 0 0 0 0 0.1094 -0.4646 -4.4091 H 0 0 0 0 0 0 5.7001 1.3850 0.2545 O 0 5 0 0 0 0 1.7538 -0.2529 -3.0997 N 0 3 0 0 0 0 1.3700 -0.9320 -2.4443 H 0 0 0 0 0 0 2.3726 -0.6920 -3.7671 H 0 0 0 0 0 0 -0.8944 1.3313 -2.1114 O 0 5 0 0 0 0 0.5436 2.7823 1.2593 N 0 3 0 0 0 0 -0.2796 3.1669 1.6988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 40 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 35 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 44 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 44 45 1 0 0 0 M CHG 4 39 -1 40 1 43 -1 44 1 M END > ZINC03798786 > 5_S_9_7_4_6 > 12_S_40_10_14_13 > -231.326 > 0.000106643 > 1 > 5_S_9_7_4_6 > 12_S_40_10_14_13 > 5_S_9_7_4_6 > 12_S_40_10_14_13 > ZINC03798786-1188 $$$$ ZINC03800276 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.3469 -4.6221 3.3450 C 0 0 0 0 0 0 -1.8604 -3.4312 2.5209 C 0 0 2 0 0 0 -2.2128 -3.7917 1.5521 H 0 0 0 0 0 0 -0.8158 -2.3310 2.3144 C 0 0 2 0 0 0 -0.4038 -1.9596 3.2522 H 0 0 0 0 0 0 -1.0997 -1.1634 1.3542 C 0 0 1 0 0 0 -2.0930 -1.2233 0.9059 H 0 0 0 0 0 0 -0.5706 0.2810 1.4903 C 0 0 0 0 0 0 0.4259 0.3990 0.3445 C 0 0 0 0 0 0 0.6750 -0.7918 -0.2255 C 0 0 0 0 0 0 -0.0760 -1.7068 0.4728 N 0 0 0 0 0 0 0.2781 -2.7395 1.3031 C 0 0 0 0 0 0 1.1824 -3.5474 1.2920 O 0 0 0 0 0 0 1.5264 -1.2868 -1.4417 C 0 0 0 0 0 0 1.2300 -2.4032 -1.9151 O 0 0 0 0 0 0 1.0335 1.9985 -0.1124 S 0 0 0 0 0 0 0.5232 2.1799 -1.8576 C 0 0 1 0 0 0 0.3018 1.1799 -2.2265 H 0 0 0 0 0 0 -0.7885 2.9721 -1.9836 C 0 0 0 0 0 0 -1.7460 2.5985 -2.9531 C 0 0 0 0 0 0 -2.9525 3.3108 -3.0369 C 0 0 0 0 0 0 -3.1741 4.3711 -2.1438 C 0 0 0 0 0 0 -2.1751 4.6692 -1.2026 C 0 0 0 0 0 0 -1.0195 3.9889 -1.1140 N 0 0 0 0 0 0 1.6671 2.7131 -2.7486 C 0 0 0 0 0 0 1.6452 3.8229 -3.2816 O 0 0 0 0 0 0 2.7027 1.9016 -2.9424 N 0 0 0 0 0 0 -2.9681 -2.8894 3.2209 O 0 0 0 0 0 0 -2.1228 -5.3737 3.4892 H 0 0 0 0 0 0 -0.5098 -5.1141 2.8477 H 0 0 0 0 0 0 -1.0009 -4.3021 4.3284 H 0 0 0 0 0 0 -0.0582 0.4447 2.4385 H 0 0 0 0 0 0 -1.3647 1.0214 1.3907 H 0 0 0 0 0 0 -1.5476 1.7742 -3.6233 H 0 0 0 0 0 0 -3.6962 3.0454 -3.7735 H 0 0 0 0 0 0 -4.0875 4.9441 -2.1748 H 0 0 0 0 0 0 -2.3113 5.4748 -0.4964 H 0 0 0 0 0 0 2.6540 0.9451 -2.5158 H 0 0 0 0 0 0 3.4819 2.1742 -3.5072 H 0 0 0 0 0 0 -3.6913 -3.4935 3.1541 H 0 0 0 0 0 0 2.3463 -0.4634 -1.9089 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 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 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03800276 > 2_R_28_4_1_3 > 4_S_12_2_6_5 > 6_R_11_4_8_7 > 17_S_16_25_19_18 > 3.27268 > 4.98515e-05 > 1 > 2_R_28_4_1_3 > 4_S_12_2_6_5 > 6_R_11_4_8_7 > 17_S_16_25_19_18 > 2_R_28_4_1_3 > 4_S_12_2_6_5 > 6_R_11_4_8_7 > 17_S_16_25_19_18 > ZINC03800276-1189 $$$$ ZINC03801575 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.0307 3.3573 0.2829 C 0 0 0 0 0 0 0.1300 1.8507 0.2912 C 0 0 0 0 0 0 -1.0055 1.0175 0.3016 C 0 0 0 0 0 0 -0.8561 -0.3827 0.3187 C 0 0 0 0 0 0 0.4289 -0.9702 0.3275 C 0 0 0 0 0 0 1.5625 -0.1254 0.3174 C 0 0 0 0 0 0 1.4153 1.2749 0.3015 C 0 0 0 0 0 0 0.5872 -2.4372 0.3274 C 0 0 0 0 0 0 1.4758 -3.0141 -0.5103 C 0 0 0 0 0 0 1.8115 -4.4941 -0.6373 C 0 0 0 0 0 0 -0.2562 -4.9099 -1.9388 C 0 0 0 0 0 0 -0.8552 -5.4328 -3.2560 C 0 0 1 0 0 0 -0.4493 -4.8702 -4.0999 H 0 0 0 0 0 0 -0.5579 -6.9252 -3.4057 C 0 0 2 0 0 0 -1.0486 -7.4984 -2.6142 H 0 0 0 0 0 0 0.9603 -7.1317 -3.3526 C 0 0 1 0 0 0 1.4330 -6.6494 -4.2114 H 0 0 0 0 0 0 1.5754 -6.5863 -2.0311 C 0 0 1 0 0 0 1.1287 -7.1446 -1.2048 H 0 0 0 0 0 0 3.1066 -6.8584 -2.0206 C 0 0 0 0 0 0 3.6264 -6.8006 -0.7067 O 0 0 0 0 0 0 1.1408 -8.5224 -3.4767 O 0 0 0 0 0 0 -1.0137 -7.3721 -4.6664 O 0 0 0 0 0 0 -2.2515 -5.2552 -3.2265 O 0 0 0 0 0 0 -0.2621 -3.1995 1.3367 C 0 0 0 0 0 0 -0.0791 3.7363 1.3042 H 0 0 0 0 0 0 0.8082 3.8380 -0.2213 H 0 0 0 0 0 0 -0.9448 3.6503 -0.2345 H 0 0 0 0 0 0 -1.9962 1.4499 0.2996 H 0 0 0 0 0 0 -1.7449 -0.9955 0.3204 H 0 0 0 0 0 0 2.5587 -0.5419 0.3404 H 0 0 0 0 0 0 2.2927 1.9065 0.3050 H 0 0 0 0 0 0 2.0251 -2.3678 -1.1825 H 0 0 0 0 0 0 2.8988 -4.5027 -0.6890 H 0 0 0 0 0 0 1.5458 -5.0575 0.2564 H 0 0 0 0 0 0 -0.7416 -5.3908 -1.0865 H 0 0 0 0 0 0 -0.5039 -3.8502 -1.8738 H 0 0 0 0 0 0 3.3160 -7.8662 -2.3844 H 0 0 0 0 0 0 3.6487 -6.1782 -2.6792 H 0 0 0 0 0 0 4.4398 -7.2930 -0.6666 H 0 0 0 0 0 0 0.5991 -8.8014 -4.2108 H 0 0 0 0 0 0 -1.9325 -7.6016 -4.5952 H 0 0 0 0 0 0 -2.5996 -5.3841 -4.1007 H 0 0 0 0 0 0 -1.3244 -3.0432 1.1502 H 0 0 0 0 0 0 -0.0990 -4.2738 1.3422 H 0 0 0 0 0 0 -0.0481 -2.8338 2.3423 H 0 0 0 0 0 0 1.2214 -5.1313 -1.8553 N 0 3 2 0 0 0 1.6326 -4.6461 -2.6387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 47 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC03801575 > 12_S_24_14_11_13 > 14_R_23_16_12_15 > 16_R_22_14_18_17 > 18_R_47_16_20_19 > 47_R_18_11_10_48 > 50.063 > 0.000102911 > 1 > 12_S_24_14_11_13 > 14_R_23_16_12_15 > 16_R_22_14_18_17 > 18_R_47_16_20_19 > 47_R_18_11_10_48 > 12_S_24_14_11_13 > 14_R_23_16_12_15 > 16_R_22_14_18_17 > 18_R_47_16_20_19 > 47_R_18_11_10_48 > ZINC03801575-1190 $$$$ ZINC03806186 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.2814 -4.3292 0.1054 C 0 0 0 0 0 0 0.1952 -2.8174 0.0431 C 0 0 0 0 0 0 1.3558 -2.0487 -0.1426 C 0 0 0 0 0 0 1.2632 -0.6471 -0.1969 C 0 0 0 0 0 0 0.0208 0.0229 -0.0690 C 0 0 0 0 0 0 -1.1612 -0.7643 0.1219 C 0 0 0 0 0 0 -1.0498 -2.1751 0.1762 C 0 0 0 0 0 0 -2.3873 -0.2055 0.2568 N 0 0 0 0 0 0 -3.6683 -0.8686 0.4340 C 0 0 0 0 0 0 -4.8024 0.1539 0.5590 C 0 0 0 0 0 0 -6.1614 -0.5209 0.8041 C 0 0 0 0 0 0 -7.3390 0.4802 0.8968 C 0 0 1 0 0 0 -7.3205 1.1823 0.0614 H 0 0 0 0 0 0 -8.6954 -0.1807 0.9807 C 0 0 0 0 0 0 -8.7578 -1.2340 1.6429 O 0 0 0 0 0 0 0.0206 1.5103 -0.1321 N 0 3 0 0 0 0 1.1008 2.0903 -0.0628 O 0 0 0 0 0 0 -1.0432 2.1153 -0.2532 O 0 5 0 0 0 0 0.3084 -4.6630 1.1430 H 0 0 0 0 0 0 -0.5816 -4.7865 -0.3798 H 0 0 0 0 0 0 1.1788 -4.6941 -0.3953 H 0 0 0 0 0 0 2.3203 -2.5268 -0.2437 H 0 0 0 0 0 0 2.1697 -0.0777 -0.3417 H 0 0 0 0 0 0 -1.9253 -2.7903 0.3202 H 0 0 0 0 0 0 -2.4152 0.7980 0.0928 H 0 0 0 0 0 0 -3.8537 -1.5311 -0.4138 H 0 0 0 0 0 0 -3.6282 -1.4931 1.3283 H 0 0 0 0 0 0 -4.5764 0.8414 1.3745 H 0 0 0 0 0 0 -4.8518 0.7505 -0.3538 H 0 0 0 0 0 0 -6.3623 -1.2118 -0.0173 H 0 0 0 0 0 0 -6.1116 -1.1422 1.7004 H 0 0 0 0 0 0 -7.5118 0.4749 2.8645 H 0 0 0 0 0 0 -6.5658 1.7587 2.3202 H 0 0 0 0 0 0 -9.6459 0.5660 0.6823 O 0 5 0 0 0 0 -7.3799 1.1919 2.1648 N 0 3 0 0 0 0 -8.2370 1.7278 2.1175 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 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 35 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 32 35 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 M CHG 4 16 1 18 -1 34 -1 35 1 M END > ZINC03806186 > 12_S_35_14_11_13 > -55.2044 > 0.000128068 > 1 > 12_S_35_14_11_13 > 12_S_35_14_11_13 > ZINC03806186-1191 $$$$ ZINC03806190 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -1.3655 -3.3110 -0.7728 C 0 0 0 0 0 0 -0.6092 -2.1412 -0.1764 C 0 0 0 0 0 0 0.7194 -2.3081 0.2618 C 0 0 0 0 0 0 1.4225 -1.2201 0.8152 C 0 0 0 0 0 0 0.8098 0.0452 0.9473 C 0 0 0 0 0 0 -0.5255 0.2065 0.4952 C 0 0 0 0 0 0 -1.2294 -0.8810 -0.0607 C 0 0 0 0 0 0 -1.3954 1.8157 0.5554 S 0 0 2 0 0 0 -0.3157 2.8914 0.4230 O 0 0 0 0 0 0 -1.9358 1.7100 2.3337 C 0 0 0 0 0 0 -1.5377 3.0062 3.0647 C 0 0 0 0 0 0 -1.4124 2.8267 4.5886 C 0 0 0 0 0 0 -0.3814 3.7980 5.2108 C 0 0 1 0 0 0 -0.5666 4.8236 4.8866 H 0 0 0 0 0 0 -0.3326 3.7135 6.7187 C 0 0 0 0 0 0 -0.2723 2.5630 7.1986 O 0 0 0 0 0 0 1.5812 1.1404 1.5548 N 0 3 0 0 0 0 2.6166 1.4837 0.9980 O 0 0 0 0 0 0 1.2131 1.5803 2.6442 O 0 5 0 0 0 0 -1.8862 -3.8631 0.0101 H 0 0 0 0 0 0 -2.1024 -2.9711 -1.5013 H 0 0 0 0 0 0 -0.6862 -3.9965 -1.2809 H 0 0 0 0 0 0 1.2062 -3.2696 0.1740 H 0 0 0 0 0 0 2.4422 -1.3534 1.1474 H 0 0 0 0 0 0 -2.2438 -0.7428 -0.4075 H 0 0 0 0 0 0 -3.0141 1.5568 2.3816 H 0 0 0 0 0 0 -1.4711 0.8376 2.7932 H 0 0 0 0 0 0 -0.5837 3.3635 2.6862 H 0 0 0 0 0 0 -2.2463 3.8019 2.8302 H 0 0 0 0 0 0 -2.3885 2.9757 5.0542 H 0 0 0 0 0 0 -1.1298 1.8002 4.8297 H 0 0 0 0 0 0 1.5870 4.1292 5.2884 H 0 0 0 0 0 0 1.1247 2.5758 5.4796 H 0 0 0 0 0 0 -0.0560 4.7769 7.2996 O 0 5 0 0 0 0 0.9917 3.4056 4.9152 N 0 3 0 0 0 0 1.1430 3.2246 3.9356 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 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 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 35 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 32 35 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 M CHG 4 17 1 19 -1 34 -1 35 1 M END > ZINC03806190 > 8_R_9_6_10 > 13_S_35_15_12_14 > -89.0333 > 0.000101022 > 1 > 8_R_9_6_10 > 13_S_35_15_12_14 > 8_R_9_6_10 > 13_S_35_15_12_14 > ZINC03806190-1192 $$$$ ZINC03808642 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.0425 0.7741 8.2344 C 0 0 0 0 0 0 2.6918 0.8778 6.8520 C 0 0 0 0 0 0 1.6808 1.0603 5.8761 O 0 0 0 0 0 0 2.0223 1.1856 4.5840 C 0 0 0 0 0 0 3.1849 1.1353 4.1776 O 0 0 0 0 0 0 0.8249 1.3484 3.7448 C 0 0 0 0 0 0 0.8119 1.6143 2.4196 C 0 0 0 0 0 0 1.9988 1.7653 1.4717 C 0 0 1 0 0 0 2.6199 0.8824 1.6287 H 0 0 0 0 0 0 1.4105 1.6537 0.0459 C 0 0 0 0 0 0 -0.0328 1.1520 0.2080 C 0 0 1 0 0 0 0.0106 0.0610 0.2225 H 0 0 0 0 0 0 -0.4560 1.6475 1.5957 C 0 0 1 0 0 0 -0.8165 2.6757 1.5418 H 0 0 0 0 0 0 -1.4724 0.8138 2.1160 O 0 0 0 0 0 0 -0.9707 1.6090 -0.9225 C 0 0 0 0 0 0 -2.2399 0.9975 -0.7703 O 0 0 0 0 0 0 2.7718 3.0135 1.6727 N 0 0 0 0 0 0 4.1354 2.8958 1.9066 C 0 0 0 0 0 0 4.9354 3.9620 2.1252 C 0 0 0 0 0 0 4.3028 5.2583 2.0951 C 0 0 0 0 0 0 3.0172 5.3776 1.8594 N 0 0 0 0 0 0 2.1952 4.3064 1.6380 C 0 0 0 0 0 0 1.0019 4.4739 1.4011 O 0 0 0 0 0 0 4.9985 6.3815 2.3018 N 0 0 0 0 0 0 1.4831 1.6791 8.4724 H 0 0 0 0 0 0 1.3530 -0.0691 8.2802 H 0 0 0 0 0 0 2.7970 0.6329 9.0082 H 0 0 0 0 0 0 3.2588 -0.0281 6.6327 H 0 0 0 0 0 0 3.3884 1.7171 6.8248 H 0 0 0 0 0 0 -0.1257 1.2303 4.2436 H 0 0 0 0 0 0 1.9986 0.9880 -0.5862 H 0 0 0 0 0 0 1.4016 2.6243 -0.4509 H 0 0 0 0 0 0 -2.0779 0.6684 1.3944 H 0 0 0 0 0 0 -1.0804 2.6952 -0.9172 H 0 0 0 0 0 0 -0.5567 1.3298 -1.8923 H 0 0 0 0 0 0 -2.8058 1.2956 -1.4691 H 0 0 0 0 0 0 4.5934 1.9181 1.9325 H 0 0 0 0 0 0 5.9881 3.8104 2.3124 H 0 0 0 0 0 0 5.9851 6.3661 2.5034 H 0 0 0 0 0 0 4.4905 7.2534 2.2707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03808642 > 8_R_18_7_10_9 > 11_R_13_16_10_12 > 13_R_15_7_11_14 > -18.3632 > 6.15563e-05 > 1 > 8_R_18_7_10_9 > 11_R_13_16_10_12 > 13_R_15_7_11_14 > 8_R_18_7_10_9 > 11_R_13_16_10_12 > 13_R_15_7_11_14 > ZINC03808642-1193 $$$$ ZINC03808817 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -2.7038 7.6094 -3.9073 C 0 0 0 0 0 0 -1.4765 6.7209 -3.8999 C 0 0 0 0 0 0 -0.9121 6.2563 -2.6923 C 0 0 0 0 0 0 0.2324 5.4306 -2.7516 C 0 0 0 0 0 0 0.7411 5.0714 -4.0254 C 0 0 0 0 0 0 0.1010 5.6030 -5.1643 C 0 0 0 0 0 0 -0.9721 6.4120 -5.1056 N 0 0 0 0 0 0 1.9283 4.1389 -4.2157 C 0 0 0 0 0 0 1.7708 2.9324 -3.4991 O 0 0 0 0 0 0 0.8588 4.9214 -1.4629 C 0 0 0 0 0 0 0.6998 2.9927 0.1140 C 0 0 2 0 0 0 0.6305 3.7482 0.8979 H 0 0 0 0 0 0 2.1042 2.3424 0.1025 C 0 0 0 0 0 0 2.1982 1.3450 -0.8961 O 0 0 0 0 0 0 -0.4756 2.0325 0.3015 C 0 0 0 0 0 0 -1.5954 2.5086 0.0060 O 0 0 0 0 0 0 -1.4661 6.5820 -1.4863 O 0 0 0 0 0 0 -2.5253 8.5093 -3.3190 H 0 0 0 0 0 0 -2.9626 7.9165 -4.9215 H 0 0 0 0 0 0 -3.5580 7.0772 -3.4890 H 0 0 0 0 0 0 0.4550 5.3666 -6.1572 H 0 0 0 0 0 0 2.0528 3.8998 -5.2736 H 0 0 0 0 0 0 2.8430 4.6411 -3.8971 H 0 0 0 0 0 0 2.4783 2.3318 -3.7151 H 0 0 0 0 0 0 0.6138 5.5760 -0.6264 H 0 0 0 0 0 0 1.9450 4.9239 -1.5459 H 0 0 0 0 0 0 2.3071 1.8849 1.0730 H 0 0 0 0 0 0 2.8813 3.0892 -0.0592 H 0 0 0 0 0 0 1.5635 0.6729 -0.6297 H 0 0 0 0 0 0 -2.3145 7.0022 -1.5435 H 0 0 0 0 0 0 0.3829 3.5649 -1.1917 N 0 3 0 0 0 0 0.7054 2.9239 -1.9101 H 0 0 0 0 0 0 -0.6372 3.4978 -1.1425 H 0 0 0 0 0 0 -0.2351 0.8449 0.5876 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 34 -1 M END > ZINC03808817 > 11_R_31_15_13_12 > -156.302 > 0.000138878 > 1 > 11_R_31_15_13_12 > 11_R_31_15_13_12 > ZINC03808817-1194 $$$$ ZINC03808818 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 7.1780 6.2154 1.7447 C 0 0 0 0 0 0 6.5446 4.8408 1.6779 C 0 0 0 0 0 0 5.1434 4.6746 1.6498 C 0 0 0 0 0 0 4.6236 3.3637 1.5981 C 0 0 0 0 0 0 5.5182 2.2712 1.5017 C 0 0 0 0 0 0 6.9013 2.5575 1.5370 C 0 0 0 0 0 0 7.3985 3.8081 1.6345 N 0 0 0 0 0 0 5.0091 0.8370 1.3381 C 0 0 0 0 0 0 6.0233 -0.1251 1.1608 O 0 0 0 0 0 0 3.1203 3.1808 1.5863 C 0 0 0 0 0 0 1.2913 3.0162 -0.0827 C 0 0 1 0 0 0 0.6469 2.9641 0.7977 H 0 0 0 0 0 0 0.6671 3.9327 -1.1633 C 0 0 1 0 0 0 -0.1382 3.3901 -1.6643 H 0 0 0 0 0 0 0.0889 5.2297 -0.5799 C 0 0 0 0 0 0 1.6317 4.2892 -2.1391 O 0 0 0 0 0 0 1.6380 1.6202 -0.5893 C 0 0 0 0 0 0 2.4451 1.5810 -1.5435 O 0 0 0 0 0 0 4.2981 5.7511 1.6441 O 0 0 0 0 0 0 6.8604 6.7370 2.6472 H 0 0 0 0 0 0 8.2666 6.1458 1.7632 H 0 0 0 0 0 0 6.8950 6.8067 0.8740 H 0 0 0 0 0 0 7.6423 1.7742 1.4776 H 0 0 0 0 0 0 4.4231 0.5501 2.2122 H 0 0 0 0 0 0 4.3485 0.7836 0.4714 H 0 0 0 0 0 0 5.6136 -0.9454 0.9179 H 0 0 0 0 0 0 2.6541 3.8557 2.3044 H 0 0 0 0 0 0 2.8396 2.1760 1.8977 H 0 0 0 0 0 0 0.8523 5.8386 -0.0954 H 0 0 0 0 0 0 -0.3658 5.8367 -1.3642 H 0 0 0 0 0 0 -0.6886 5.0174 0.1549 H 0 0 0 0 0 0 1.8898 3.4762 -2.5791 H 0 0 0 0 0 0 4.7500 6.5799 1.7496 H 0 0 0 0 0 0 2.6332 3.4893 0.2381 N 0 3 0 0 0 0 3.1238 2.8919 -0.4308 H 0 0 0 0 0 0 2.7599 4.4505 -0.0320 H 0 0 0 0 0 0 1.3889 0.6887 0.1942 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 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 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 11 34 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 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 37 -1 M END > ZINC03808818 > 11_S_34_17_13_12 > 13_R_16_11_15_14 > -149.643 > 7.21927e-05 > 1 > 11_S_34_17_13_12 > 13_R_16_11_15_14 > 11_S_34_17_13_12 > 13_R_16_11_15_14 > ZINC03808818-1195 $$$$ ZINC03808820 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.1636 2.2301 0.2950 C 0 0 0 0 0 0 0.0952 1.3942 0.1872 C 0 0 0 0 0 0 1.3705 1.9904 0.1169 C 0 0 0 0 0 0 2.5084 1.1624 0.0190 C 0 0 0 0 0 0 2.3267 -0.2429 -0.0261 C 0 0 0 0 0 0 1.0011 -0.7299 0.0520 C 0 0 0 0 0 0 -0.0827 0.0652 0.1541 N 0 0 0 0 0 0 3.5085 -1.2023 -0.1580 C 0 0 0 0 0 0 3.1613 -2.5681 -0.1093 O 0 0 0 0 0 0 3.8728 1.8290 -0.0739 C 0 0 0 0 0 0 5.2373 3.2594 -1.6011 C 0 0 1 0 0 0 5.8992 3.1980 -0.7353 H 0 0 0 0 0 0 5.9811 2.7999 -2.8790 C 0 0 0 0 0 0 6.4387 1.3470 -2.8258 C 0 0 0 0 0 0 5.7347 0.4938 -2.2943 O 0 0 0 0 0 0 7.6068 1.0384 -3.3720 N 0 0 0 0 0 0 4.8095 4.7120 -1.7711 C 0 0 0 0 0 0 3.5820 4.9359 -1.8875 O 0 0 0 0 0 0 1.5263 3.3467 0.1221 O 0 0 0 0 0 0 -1.1228 2.8635 1.1809 H 0 0 0 0 0 0 -1.2747 2.8626 -0.5856 H 0 0 0 0 0 0 -2.0503 1.5997 0.3722 H 0 0 0 0 0 0 0.7856 -1.7876 0.0245 H 0 0 0 0 0 0 4.0139 -1.0186 -1.1058 H 0 0 0 0 0 0 4.2239 -1.0147 0.6435 H 0 0 0 0 0 0 3.9406 -3.0935 -0.2266 H 0 0 0 0 0 0 3.9772 2.5485 0.7398 H 0 0 0 0 0 0 4.6907 1.1202 0.0317 H 0 0 0 0 0 0 5.3471 2.9364 -3.7567 H 0 0 0 0 0 0 6.8498 3.4428 -3.0351 H 0 0 0 0 0 0 8.1736 1.7548 -3.8027 H 0 0 0 0 0 0 7.9177 0.0794 -3.3531 H 0 0 0 0 0 0 0.7307 3.8648 0.1116 H 0 0 0 0 0 0 3.9810 2.5337 -1.3572 N 0 3 0 0 0 0 3.3455 3.3468 -1.3587 H 0 0 0 0 0 0 3.7484 1.9467 -2.1367 H 0 0 0 0 0 0 5.7176 5.5588 -1.7779 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 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 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 11 34 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 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 37 -1 M END > ZINC03808820 > 11_S_34_17_13_12 > -190.842 > 0.000115364 > 1 > 11_S_34_17_13_12 > 11_S_34_17_13_12 > ZINC03808820-1196 $$$$ ZINC03811562 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.7607 -2.1731 -6.4794 C 0 0 0 0 0 0 -5.3084 -1.7815 -5.3149 C 0 0 0 0 0 0 -5.3034 -0.3089 -4.9152 C 0 0 0 0 0 0 -4.9482 -0.0095 -3.4422 C 0 0 0 0 0 0 -3.9445 -0.9934 -2.8106 C 0 0 1 0 0 0 -3.2124 -1.2999 -3.5617 H 0 0 0 0 0 0 -3.1814 -0.4366 -1.6112 C 0 0 1 0 0 0 -3.8607 0.1370 -0.9794 H 0 0 0 0 0 0 -2.8324 -1.7246 -0.8825 C 0 0 0 0 0 0 -1.8904 -1.8235 -0.0993 O 0 0 0 0 0 0 -3.6468 -2.6910 -1.2907 O 0 0 0 0 0 0 -4.6283 -2.2391 -2.2114 C 0 0 2 0 0 0 -5.5097 -1.9442 -1.6396 H 0 0 0 0 0 0 -5.0218 -3.2942 -3.2669 C 0 0 2 0 0 0 -4.1226 -3.6629 -3.7635 H 0 0 0 0 0 0 -5.9830 -2.7389 -4.3348 C 0 0 2 0 0 0 -6.7830 -2.1866 -3.8373 H 0 0 0 0 0 0 -6.6355 -3.9975 -4.9322 C 0 0 0 0 0 0 -6.8412 -4.9148 -3.7248 C 0 0 0 0 0 0 -5.7643 -4.5154 -2.7407 C 0 0 0 0 0 0 -5.5498 -5.1540 -1.5785 C 0 0 0 0 0 0 -1.9279 0.3915 -1.9584 C 0 0 0 0 0 0 -1.8536 2.3729 -0.4492 C 0 0 1 0 0 0 -2.8566 2.5174 -0.8560 H 0 0 0 0 0 0 -1.8447 2.6975 1.0615 C 0 0 0 0 0 0 -2.8116 1.8303 1.8583 C 0 0 0 0 0 0 -3.0890 0.6994 1.4748 O 0 0 0 0 0 0 -3.3320 2.3305 2.9705 N 0 0 0 0 0 0 -0.8590 3.2899 -1.1448 C 0 0 0 0 0 0 0.2954 2.8295 -1.3145 O 0 0 0 0 0 0 -4.7438 -3.2034 -6.7978 H 0 0 0 0 0 0 -4.3052 -1.4566 -7.1476 H 0 0 0 0 0 0 -4.6013 0.2229 -5.5596 H 0 0 0 0 0 0 -6.2844 0.1124 -5.1396 H 0 0 0 0 0 0 -4.5580 1.0081 -3.3939 H 0 0 0 0 0 0 -5.8612 0.0080 -2.8450 H 0 0 0 0 0 0 -7.5665 -3.7807 -5.4574 H 0 0 0 0 0 0 -5.9710 -4.5052 -5.6300 H 0 0 0 0 0 0 -7.8169 -4.7362 -3.2707 H 0 0 0 0 0 0 -6.7771 -5.9706 -3.9912 H 0 0 0 0 0 0 -4.7774 -4.8519 -0.8878 H 0 0 0 0 0 0 -6.1487 -6.0091 -1.3008 H 0 0 0 0 0 0 -2.1509 1.1465 -2.7141 H 0 0 0 0 0 0 -1.1654 -0.2532 -2.3984 H 0 0 0 0 0 0 -0.8409 2.5819 1.4743 H 0 0 0 0 0 0 -2.1116 3.7475 1.1973 H 0 0 0 0 0 0 -3.0983 3.2643 3.2733 H 0 0 0 0 0 0 -3.9668 1.7573 3.5049 H 0 0 0 0 0 0 -1.3390 1.0311 -0.7632 N 0 3 0 0 0 0 -0.3929 1.3688 -1.0020 H 0 0 0 0 0 0 -1.3275 0.4258 0.0454 H 0 0 0 0 0 0 -1.2905 4.3841 -1.5389 O 0 5 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 23 49 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 M CHG 2 49 1 52 -1 M END > ZINC03811562 > 5_S_12_7_4_6 > 7_R_9_22_5_8 > 12_S_11_14_5_13 > 14_R_12_20_16_15 > 16_S_2_14_18_17 > 23_S_49_29_25_24 > -120.132 > 0.000135488 > 1 > 5_S_12_7_4_6 > 7_R_9_22_5_8 > 12_S_11_14_5_13 > 14_R_12_20_16_15 > 16_S_2_14_18_17 > 23_S_49_29_25_24 > 5_S_12_7_4_6 > 7_R_9_22_5_8 > 12_S_11_14_5_13 > 14_R_12_20_16_15 > 16_S_2_14_18_17 > 23_S_49_29_25_24 > ZINC03811562-1197 $$$$ ZINC03812007 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.8795 3.3410 -0.0614 C 0 0 0 0 0 0 5.1475 3.0885 0.4977 C 0 0 0 0 0 0 6.2794 3.2276 -0.3198 C 0 0 0 0 0 0 6.2062 3.6131 -1.6869 C 0 0 0 0 0 0 4.9206 3.8582 -2.2186 C 0 0 0 0 0 0 3.7650 3.7140 -1.4169 C 0 0 0 0 0 0 2.5219 3.9656 -1.9347 O 0 0 0 0 0 0 2.0571 3.0218 -2.9045 C 0 0 2 0 0 0 2.9204 2.6870 -3.4831 H 0 0 0 0 0 0 1.1476 3.7868 -3.9080 C 0 0 0 0 0 0 1.1172 3.1576 -5.3089 C 0 0 0 0 0 0 1.3031 1.9179 -5.3862 O 0 0 0 0 0 0 1.4743 1.7378 -2.2220 C 0 0 1 0 0 0 2.3102 1.1189 -1.8949 H 0 0 0 0 0 0 0.5242 1.9532 -1.0426 C 0 0 0 0 0 0 -0.6632 2.2478 -1.3133 O 0 0 0 0 0 0 7.5619 3.6451 -2.1583 C 0 0 0 0 0 0 8.3330 3.2784 -1.0901 C 0 0 0 0 0 0 7.6010 3.0290 0.0367 O 0 0 0 0 0 0 9.8167 3.1720 -1.0546 C 0 0 0 0 0 0 10.3984 3.2448 -2.4855 C 0 0 0 0 0 0 9.6565 4.2590 -3.3939 C 0 0 0 0 0 0 8.1366 3.9835 -3.4995 C 0 0 0 0 0 0 2.9818 3.2358 0.5365 H 0 0 0 0 0 0 5.2445 2.7919 1.5293 H 0 0 0 0 0 0 4.8189 4.1659 -3.2478 H 0 0 0 0 0 0 1.5322 4.7990 -4.0342 H 0 0 0 0 0 0 0.1335 3.8945 -3.5236 H 0 0 0 0 0 0 0.9349 1.1813 -4.1050 H 0 0 0 0 0 0 0.6989 -0.0205 -2.9164 H 0 0 0 0 0 0 10.2114 3.9936 -0.4566 H 0 0 0 0 0 0 10.1223 2.2487 -0.5618 H 0 0 0 0 0 0 10.3026 2.2600 -2.9445 H 0 0 0 0 0 0 11.4660 3.4614 -2.4479 H 0 0 0 0 0 0 10.0999 4.2804 -4.3899 H 0 0 0 0 0 0 9.8007 5.2570 -2.9774 H 0 0 0 0 0 0 7.9646 3.1528 -4.1850 H 0 0 0 0 0 0 7.6270 4.8457 -3.9318 H 0 0 0 0 0 0 0.8634 3.8990 -6.2746 O 0 5 0 0 0 0 0.9349 1.6003 0.0815 O 0 5 0 0 0 0 0.6612 0.9555 -3.1399 N 0 3 0 0 0 0 -0.2636 1.3262 -2.9478 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 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 26 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 8 13 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 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 41 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 17 23 1 0 0 0 17 18 2 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 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 29 41 1 0 0 0 30 41 1 0 0 0 41 42 1 0 0 0 M CHG 3 39 -1 40 -1 41 1 M END > ZINC03812007 > 8_R_7_13_10_9 > 13_S_41_15_8_14 > -129.084 > 0.000136734 > 1 > 8_R_7_13_10_9 > 13_S_41_15_8_14 > 8_R_7_13_10_9 > 13_S_41_15_8_14 > ZINC03812007-1198 $$$$ ZINC03816986 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.4705 3.7443 3.3261 C 0 0 0 0 0 0 7.3808 2.8936 2.8646 N 0 0 0 0 0 0 6.3112 3.4480 2.2492 C 0 0 0 0 0 0 4.9712 3.0216 2.4313 C 0 0 0 0 0 0 4.2272 2.0666 3.2127 C 0 0 0 0 0 0 2.9058 2.1998 2.8802 C 0 0 0 0 0 0 2.7720 3.1871 1.9114 N 0 0 0 0 0 0 4.0196 3.7241 1.6490 C 0 0 0 0 0 0 4.2756 4.7339 0.7829 N 0 0 0 0 0 0 5.5676 5.0293 0.7341 C 0 0 0 0 0 0 6.5637 4.4592 1.3987 N 0 0 0 0 0 0 1.4978 3.6416 1.2765 C 0 0 1 0 0 0 1.4826 4.7250 1.4164 H 0 0 0 0 0 0 1.4414 3.2061 -0.1979 C 0 0 1 0 0 0 2.3771 2.7567 -0.5346 H 0 0 0 0 0 0 0.2823 2.2107 -0.2217 C 0 0 1 0 0 0 0.6685 1.1999 -0.0779 H 0 0 0 0 0 0 -0.5529 2.6295 0.9964 C 0 0 2 0 0 0 -1.1574 3.5055 0.7505 H 0 0 0 0 0 0 0.4477 2.9961 1.9357 O 0 0 0 0 0 0 -1.4105 1.4973 1.5888 C 0 0 0 0 0 0 -2.4095 2.0346 2.4322 O 0 0 0 0 0 0 -0.4291 2.3070 -1.4568 O 0 0 0 0 0 0 1.0870 4.2661 -1.0560 O 0 0 0 0 0 0 4.8244 1.1931 4.1560 C 0 0 0 0 0 0 5.3109 0.4660 4.9098 N 0 0 0 0 0 0 7.6811 1.5239 2.7656 N 0 0 0 0 0 0 8.0849 4.6730 3.7489 H 0 0 0 0 0 0 9.0613 3.2433 4.0933 H 0 0 0 0 0 0 9.1293 3.9984 2.4949 H 0 0 0 0 0 0 2.0427 1.6719 3.2627 H 0 0 0 0 0 0 5.8441 5.8314 0.0654 H 0 0 0 0 0 0 -1.9107 0.9468 0.7914 H 0 0 0 0 0 0 -0.7913 0.7849 2.1356 H 0 0 0 0 0 0 -2.8465 1.3326 2.8908 H 0 0 0 0 0 0 -1.2141 1.7805 -1.4058 H 0 0 0 0 0 0 0.4288 3.8646 -1.6226 H 0 0 0 0 0 0 7.1862 1.0098 3.4955 H 0 0 0 0 0 0 7.3824 1.1755 1.8561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 26 3 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC03816986 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -45.95 > 4.19341e-05 > 1 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC03816986-1199 $$$$ ZINC03816989 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.7850 0.4430 0.2557 C 0 0 0 0 0 0 0.2719 1.8634 -0.0655 C 0 0 1 0 0 0 -0.7534 1.8961 -1.2102 C 0 0 1 0 0 0 -0.7041 0.9985 -1.8290 H 0 0 0 0 0 0 -2.1138 2.0291 -0.5152 C 0 0 2 0 0 0 -2.8127 2.5924 -1.1358 H 0 0 0 0 0 0 -1.8132 2.7711 0.6640 O 0 0 0 0 0 0 -0.4967 2.5743 1.0949 C 0 0 1 0 0 0 -0.0469 3.5251 1.3877 H 0 0 0 0 0 0 -0.5634 1.8045 2.3777 N 0 0 0 0 0 0 -1.6624 1.2682 3.0185 C 0 0 0 0 0 0 -1.4120 0.6576 4.1481 N 0 0 0 0 0 0 -0.0523 0.8753 4.3404 C 0 0 0 0 0 0 0.4828 1.6124 3.2525 C 0 0 0 0 0 0 1.7715 2.0293 3.1212 N 0 0 0 0 0 0 2.5234 1.6373 4.1535 C 0 0 0 0 0 0 2.1570 0.9325 5.2270 N 0 0 0 0 0 0 0.8691 0.5347 5.3599 C 0 0 0 0 0 0 0.4803 -0.1559 6.4460 N 0 0 0 0 0 0 1.4495 -1.0960 6.9192 O 0 0 0 0 0 0 0.8758 -2.3846 7.0376 C 0 0 0 0 0 0 -2.7501 0.6643 -0.1716 C 0 0 0 0 0 0 -4.0836 0.8506 0.2580 O 0 0 0 0 0 0 -0.5330 3.0191 -2.0712 O 0 0 0 0 0 0 1.3645 2.6178 -0.5386 O 0 0 0 0 0 0 1.6025 0.4711 0.9747 H 0 0 0 0 0 0 0.0123 -0.2054 0.6630 H 0 0 0 0 0 0 1.1798 -0.0379 -0.6390 H 0 0 0 0 0 0 -2.6673 1.3464 2.6214 H 0 0 0 0 0 0 3.5650 1.9265 4.1164 H 0 0 0 0 0 0 -0.4301 -0.5912 6.4355 H 0 0 0 0 0 0 0.5134 -2.7488 6.0750 H 0 0 0 0 0 0 1.6327 -3.0846 7.3930 H 0 0 0 0 0 0 0.0544 -2.3916 7.7555 H 0 0 0 0 0 0 -2.7772 0.0358 -1.0629 H 0 0 0 0 0 0 -2.1878 0.1151 0.5806 H 0 0 0 0 0 0 -4.4873 0.0079 0.4088 H 0 0 0 0 0 0 -1.2790 3.1142 -2.6475 H 0 0 0 0 0 0 0.9645 3.1286 -1.2454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03816989 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > 34.7792 > 7.74728e-05 > 1 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > ZINC03816989-1200 $$$$ ZINC03817108 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 7.1160 3.1773 7.4325 C 0 0 0 0 0 0 5.9974 2.4626 6.8003 C 0 0 0 0 0 0 5.0610 1.8736 6.2831 C 0 0 0 0 0 0 3.9378 1.1530 5.6660 C 0 0 0 0 0 0 2.7399 1.8831 5.8904 O 0 0 0 0 0 0 1.5580 1.3587 5.4176 C 0 0 0 0 0 0 0.3815 2.0775 5.7161 C 0 0 0 0 0 0 -0.8742 1.6204 5.2703 C 0 0 0 0 0 0 -0.9542 0.4348 4.5185 C 0 0 0 0 0 0 0.2079 -0.2964 4.2101 C 0 0 0 0 0 0 1.4625 0.1630 4.6597 C 0 0 0 0 0 0 -2.5491 -0.1075 3.9131 S 0 0 0 0 0 0 -3.5245 -0.0035 5.0054 O 0 0 0 0 0 0 -2.3736 -1.3586 3.1620 O 0 0 0 0 0 0 -2.9427 1.1103 2.7863 N 0 0 1 0 0 0 -2.2002 1.1574 1.5299 C 0 0 2 0 0 0 -1.5440 0.2873 1.4780 H 0 0 0 0 0 0 -1.3137 2.4319 1.5116 C 0 0 2 0 0 0 -0.7307 2.4538 2.4334 H 0 0 0 0 0 0 -2.0877 3.7569 1.4094 C 0 0 0 0 0 0 -0.3759 2.3702 0.4506 O 0 0 0 0 0 0 -3.1714 1.0285 0.3480 C 0 0 0 0 0 0 -4.3836 0.9552 0.5669 O 0 0 0 0 0 0 -2.6287 1.0459 -0.8769 N 0 0 0 0 0 0 -3.4526 1.6213 -1.8806 O 0 0 0 0 0 0 8.0593 2.8483 6.9965 H 0 0 0 0 0 0 7.0044 4.2502 7.2754 H 0 0 0 0 0 0 7.1266 2.9729 8.5032 H 0 0 0 0 0 0 3.8855 0.1600 6.1147 H 0 0 0 0 0 0 4.1458 1.0536 4.5998 H 0 0 0 0 0 0 0.4459 2.9872 6.2958 H 0 0 0 0 0 0 -1.7781 2.1681 5.4959 H 0 0 0 0 0 0 0.1316 -1.2047 3.6299 H 0 0 0 0 0 0 2.3355 -0.4198 4.4083 H 0 0 0 0 0 0 -3.9292 1.0101 2.5243 H 0 0 0 0 0 0 -2.6345 3.8410 0.4692 H 0 0 0 0 0 0 -1.4202 4.6156 1.4814 H 0 0 0 0 0 0 -2.8149 3.8447 2.2177 H 0 0 0 0 0 0 0.2513 3.0720 0.5669 H 0 0 0 0 0 0 -1.6737 1.3807 -0.9657 H 0 0 0 0 0 0 -3.0427 1.3663 -2.6929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03817108 > 16_R_15_22_18_17 > 18_S_21_16_20_19 > -19.0787 > 0.000113294 > 1 > 15_R_12_16_35 > 16_R_15_22_18_17 > 18_S_21_16_20_19 > 15_R_12_16_35 > 16_R_15_22_18_17 > 18_S_21_16_20_19 > ZINC03817108-1201 $$$$ ZINC03817916 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.6400 -2.6112 0.0062 C 0 0 0 0 0 0 -0.6635 -2.3090 0.0315 N 0 0 0 0 0 0 -1.0430 -1.0150 0.0640 C 0 0 0 0 0 0 -0.0505 -0.0067 0.0703 C 0 0 0 0 0 0 1.2887 -0.4788 0.0415 C 0 0 0 0 0 0 1.6885 -1.7822 0.0075 N 0 0 0 0 0 0 2.0720 0.6613 0.0522 N 0 0 0 0 0 0 1.1815 1.7142 0.0852 C 0 0 0 0 0 0 -0.0828 1.3819 0.0977 N 0 0 0 0 0 0 3.5204 0.7394 0.0299 C 0 0 0 0 0 0 4.0579 0.7788 -1.4085 C 0 0 0 0 0 0 5.5891 0.8764 -1.4637 C 0 0 0 0 0 0 6.1253 0.8950 -2.9021 C 0 0 0 0 0 0 7.6568 1.0066 -2.9546 C 0 0 0 0 0 0 8.2025 1.0135 -4.3949 C 0 0 0 0 0 0 9.7310 1.0879 -4.4552 C 0 0 0 0 0 0 10.3561 1.6981 -3.5894 O 0 0 0 0 0 0 10.3147 0.5036 -5.5125 N 0 0 0 0 0 0 11.5400 1.0930 -5.9205 O 0 0 0 0 0 0 -2.3504 -0.7450 0.0885 N 0 0 0 0 0 0 0.8757 -3.6665 -0.0183 H 0 0 0 0 0 0 1.5030 2.7466 0.0974 H 0 0 0 0 0 0 3.8330 1.6246 0.5852 H 0 0 0 0 0 0 3.9216 -0.1239 0.5638 H 0 0 0 0 0 0 3.7321 -0.1193 -1.9363 H 0 0 0 0 0 0 3.6200 1.6243 -1.9407 H 0 0 0 0 0 0 5.9155 1.7773 -0.9419 H 0 0 0 0 0 0 6.0254 0.0338 -0.9250 H 0 0 0 0 0 0 5.8071 -0.0121 -3.4179 H 0 0 0 0 0 0 5.6820 1.7313 -3.4446 H 0 0 0 0 0 0 7.9704 1.9180 -2.4421 H 0 0 0 0 0 0 8.1039 0.1792 -2.4010 H 0 0 0 0 0 0 7.8643 0.1176 -4.9163 H 0 0 0 0 0 0 7.8026 1.8695 -4.9389 H 0 0 0 0 0 0 9.7886 0.1930 -6.3159 H 0 0 0 0 0 0 11.9405 0.4453 -6.4795 H 0 0 0 0 0 0 -2.6390 0.2217 0.1150 H 0 0 0 0 0 0 -3.0144 -1.5016 0.0858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03817916 > 0.424401 > 8.51992e-05 > 1 > ZINC03817916-1202 $$$$ ZINC03817976 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 4.8118 -8.9608 4.0107 C 0 0 0 0 0 0 3.9240 -9.5067 2.8833 C 0 0 0 0 0 0 3.6527 -8.4304 1.8201 C 0 0 0 0 0 0 3.0211 -7.1629 2.4325 C 0 0 0 0 0 0 3.9169 -6.6265 3.5713 C 0 0 0 0 0 0 4.1931 -7.7019 4.6352 C 0 0 0 0 0 0 2.7553 -6.1078 1.3394 C 0 0 0 0 0 0 1.9056 -4.9153 1.8103 C 0 0 0 0 0 0 1.5669 -3.9504 0.6603 C 0 0 0 0 0 0 0.7888 -2.6944 1.1042 C 0 0 2 0 0 0 1.3702 -2.2115 1.8914 H 0 0 0 0 0 0 -0.6177 -3.0175 1.6930 C 0 0 0 0 0 0 -1.5309 -1.7867 1.8472 C 0 0 0 0 0 0 -1.1135 -0.7501 2.3698 O 0 0 0 0 0 0 -2.7213 -1.8262 1.2310 N 0 0 0 0 0 0 -3.1482 -0.5796 0.6825 O 0 0 0 0 0 0 0.6750 -1.6951 -0.0071 C 0 0 0 0 0 0 0.8203 -0.3801 0.1453 N 0 0 0 0 0 0 0.0563 0.0858 -0.8719 C 0 0 0 0 0 0 -0.4492 -0.8206 -1.6903 N 0 0 0 0 0 0 -0.0196 -2.0305 -1.1234 O 0 0 0 0 0 0 -0.5059 1.4531 -0.7701 C 0 0 0 0 0 0 -1.3728 2.4406 0.8608 H 0 0 0 0 0 0 -1.8779 0.8604 0.6311 H 0 0 0 0 0 0 4.9560 -9.7251 4.7756 H 0 0 0 0 0 0 5.8028 -8.7279 3.6182 H 0 0 0 0 0 0 2.9792 -9.8604 3.2985 H 0 0 0 0 0 0 4.4004 -10.3731 2.4227 H 0 0 0 0 0 0 2.9981 -8.8431 1.0512 H 0 0 0 0 0 0 4.5879 -8.1737 1.3200 H 0 0 0 0 0 0 2.0610 -7.4523 2.8633 H 0 0 0 0 0 0 4.8637 -6.2718 3.1613 H 0 0 0 0 0 0 3.4513 -5.7697 4.0572 H 0 0 0 0 0 0 3.2632 -7.9647 5.1415 H 0 0 0 0 0 0 4.8585 -7.3042 5.4026 H 0 0 0 0 0 0 2.2400 -6.5911 0.5078 H 0 0 0 0 0 0 3.7047 -5.7518 0.9360 H 0 0 0 0 0 0 2.4368 -4.3694 2.5902 H 0 0 0 0 0 0 0.9888 -5.2928 2.2638 H 0 0 0 0 0 0 1.0113 -4.4776 -0.1169 H 0 0 0 0 0 0 2.5017 -3.6323 0.1949 H 0 0 0 0 0 0 -1.1151 -3.7371 1.0416 H 0 0 0 0 0 0 -0.5195 -3.5002 2.6653 H 0 0 0 0 0 0 -3.0037 -2.5943 0.6317 H 0 0 0 0 0 0 -4.0650 -0.7353 0.4804 H 0 0 0 0 0 0 0.2932 2.1874 -0.8782 H 0 0 0 0 0 0 -1.2537 1.6304 -1.5446 H 0 0 0 0 0 0 -1.1027 1.5159 0.5760 N 0 3 0 0 0 0 -0.4065 1.1184 1.2019 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 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 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 48 1 0 0 0 24 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03817976 > 10_R_17_12_9_11 > -36.5205 > 5.59342e-05 > 1 > 10_R_17_12_9_11 > 10_R_17_12_9_11 > ZINC03817976-1203 $$$$ ZINC03818088 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -0.8336 0.7779 2.8682 C 0 0 0 0 0 0 -0.6036 -0.0829 3.9622 C 0 0 0 0 0 0 0.7070 -0.3133 4.4369 C 0 0 0 0 0 0 1.7857 0.3277 3.7875 C 0 0 0 0 0 0 1.5595 1.1892 2.6930 C 0 0 0 0 0 0 0.2474 1.4224 2.2302 C 0 0 0 0 0 0 0.0009 2.3805 1.0702 C 0 0 0 0 0 0 0.4254 1.8262 -0.3125 C 0 0 1 0 0 0 1.4376 1.4349 -0.2113 H 0 0 0 0 0 0 -0.5157 0.6870 -0.8050 C 0 0 0 0 0 0 0.0432 -0.2262 -1.9281 C 0 0 0 0 0 0 -0.5325 0.0562 -3.3195 C 0 0 0 0 0 0 -1.3664 -0.7071 -3.8143 O 0 0 0 0 0 0 -0.0817 1.1616 -3.9196 N 0 0 0 0 0 0 -0.9335 1.7485 -4.8905 O 0 0 0 0 0 0 0.5096 2.9716 -1.3394 C 0 0 0 0 0 0 -0.1904 3.9907 -1.1680 O 0 0 0 0 0 0 0.9486 -1.2212 5.6165 C 0 0 0 0 0 0 2.1232 -1.4000 6.0143 O 0 0 0 0 0 0 -1.8430 0.9439 2.5240 H 0 0 0 0 0 0 -1.4305 -0.5739 4.4543 H 0 0 0 0 0 0 2.7896 0.1517 4.1456 H 0 0 0 0 0 0 2.3952 1.6749 2.2121 H 0 0 0 0 0 0 0.5492 3.2994 1.2841 H 0 0 0 0 0 0 -1.0506 2.6687 1.0432 H 0 0 0 0 0 0 -0.7484 0.0453 0.0438 H 0 0 0 0 0 0 -1.4738 1.1165 -1.1038 H 0 0 0 0 0 0 1.1311 -0.1671 -1.9679 H 0 0 0 0 0 0 -0.1897 -1.2637 -1.6883 H 0 0 0 0 0 0 0.4368 1.8839 -3.3763 H 0 0 0 0 0 0 -0.4764 2.5506 -5.0940 H 0 0 0 0 0 0 1.2260 2.7775 -2.3487 O 0 5 0 0 0 0 -0.0325 -1.7680 6.1720 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 2 32 -1 33 -1 M END > ZINC03818088 > 8_R_16_7_10_9 > 18.2965 > 5.98893e-05 > 1 > 8_R_16_7_10_9 > 8_R_16_7_10_9 > ZINC03818088-1204 $$$$ ZINC03818089 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -0.1467 -2.6309 8.1391 C 0 0 0 0 0 0 0.2780 -2.4368 6.6672 C 0 0 0 0 0 0 -0.8162 -3.0575 5.7762 C 0 0 0 0 0 0 1.6032 -3.1949 6.4553 C 0 0 0 0 0 0 0.4673 -0.9579 6.2898 C 0 0 0 0 0 0 0.8493 -0.6207 4.9708 C 0 0 0 0 0 0 1.0211 0.7215 4.5780 C 0 0 0 0 0 0 0.8207 1.7522 5.5222 C 0 0 0 0 0 0 0.4526 1.4473 6.8522 C 0 0 0 0 0 0 0.2747 0.0945 7.2202 C 0 0 0 0 0 0 0.2581 2.5429 7.8716 C 0 0 0 0 0 0 -0.0735 2.2314 9.0401 O 0 0 0 0 0 0 1.4492 1.0388 3.1502 C 0 0 0 0 0 0 0.4150 0.6161 2.0778 C 0 0 1 0 0 0 -0.0432 -0.3227 2.3879 H 0 0 0 0 0 0 -0.7094 1.6769 1.9018 C 0 0 0 0 0 0 -1.9243 1.2316 1.0422 C 0 0 0 0 0 0 -2.0592 1.9550 -0.3032 C 0 0 0 0 0 0 -3.1241 2.4998 -0.6069 O 0 0 0 0 0 0 -0.9761 1.9531 -1.0874 N 0 0 0 0 0 0 -0.8916 2.9664 -2.0766 O 0 0 0 0 0 0 1.1569 0.2913 0.7694 C 0 0 0 0 0 0 1.2947 1.2073 -0.0748 O 0 0 0 0 0 0 -1.0933 -2.1312 8.3496 H 0 0 0 0 0 0 -0.2775 -3.6851 8.3814 H 0 0 0 0 0 0 0.6011 -2.2320 8.8259 H 0 0 0 0 0 0 -0.5498 -3.0242 4.7195 H 0 0 0 0 0 0 -0.9975 -4.1014 6.0307 H 0 0 0 0 0 0 -1.7581 -2.5190 5.8877 H 0 0 0 0 0 0 2.4009 -2.7556 7.0555 H 0 0 0 0 0 0 1.5145 -4.2441 6.7357 H 0 0 0 0 0 0 1.9277 -3.1646 5.4150 H 0 0 0 0 0 0 1.0146 -1.3945 4.2361 H 0 0 0 0 0 0 0.9538 2.7879 5.2445 H 0 0 0 0 0 0 -0.0107 -0.0970 8.2424 H 0 0 0 0 0 0 2.3963 0.5217 2.9853 H 0 0 0 0 0 0 1.6747 2.1009 3.0519 H 0 0 0 0 0 0 -0.2807 2.6066 1.5238 H 0 0 0 0 0 0 -1.0816 1.9301 2.8948 H 0 0 0 0 0 0 -2.8403 1.4096 1.6056 H 0 0 0 0 0 0 -1.8919 0.1579 0.8565 H 0 0 0 0 0 0 -0.0338 1.6715 -0.7393 H 0 0 0 0 0 0 -0.0553 2.7773 -2.4749 H 0 0 0 0 0 0 0.4398 3.7342 7.5309 O 0 5 0 0 0 0 1.5403 -0.8841 0.6011 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 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 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC03818089 > 14_R_22_13_16_15 > 16.8261 > 7.9228e-05 > 1 > 14_R_22_13_16_15 > 14_R_22_13_16_15 > ZINC03818089-1205 $$$$ ZINC03818444 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -7.7237 -2.2198 -1.9104 C 0 0 0 0 0 0 -6.2145 -2.4216 -1.7338 C 0 0 0 0 0 0 -5.8836 -3.4867 -0.6787 C 0 0 0 0 0 0 -4.3719 -3.6859 -0.5025 C 0 0 0 0 0 0 -4.0390 -4.7523 0.5595 C 0 0 0 0 0 0 -2.5282 -5.0383 0.7271 C 0 0 2 0 0 0 -2.1167 -5.2617 -0.2585 H 0 0 0 0 0 0 -2.3050 -6.2839 1.6212 C 0 0 0 0 0 0 -0.9014 -6.6696 1.7456 N 0 0 0 0 0 0 -0.0131 -6.4745 2.7316 C 0 0 0 0 0 0 1.1844 -6.7258 2.5924 O 0 0 0 0 0 0 -0.3290 -7.1144 0.5348 O 0 0 0 0 0 0 -1.7978 -3.8113 1.2921 C 0 0 0 0 0 0 -1.9383 -3.4881 2.4731 O 0 0 0 0 0 0 -1.0147 -3.1216 0.4610 N 0 0 0 0 0 0 -0.4116 -1.9420 0.8701 N 0 0 0 0 0 0 -0.2611 -0.9516 -0.0219 C 0 0 0 0 0 0 -0.1026 0.3713 0.4203 C 0 0 0 0 0 0 0.0577 1.3871 -0.5385 C 0 0 0 0 0 0 0.0532 1.0384 -1.8993 C 0 0 0 0 0 0 -0.1104 -0.3139 -2.2432 C 0 0 0 0 0 0 -0.2673 -1.2923 -1.3291 N 0 0 0 0 0 0 -7.9286 -1.4589 -2.6641 H 0 0 0 0 0 0 -8.2114 -3.1415 -2.2293 H 0 0 0 0 0 0 -8.1911 -1.8977 -0.9793 H 0 0 0 0 0 0 -5.7558 -1.4722 -1.4536 H 0 0 0 0 0 0 -5.7755 -2.7041 -2.6917 H 0 0 0 0 0 0 -6.3463 -4.4335 -0.9613 H 0 0 0 0 0 0 -6.3258 -3.2002 0.2767 H 0 0 0 0 0 0 -3.9198 -2.7307 -0.2310 H 0 0 0 0 0 0 -3.9318 -3.9737 -1.4585 H 0 0 0 0 0 0 -4.5450 -5.6791 0.2867 H 0 0 0 0 0 0 -4.4623 -4.4526 1.5201 H 0 0 0 0 0 0 -2.7199 -6.1105 2.6160 H 0 0 0 0 0 0 -2.8493 -7.1360 1.2129 H 0 0 0 0 0 0 -0.4871 -6.0947 3.6501 H 0 0 0 0 0 0 0.5944 -7.1533 0.7727 H 0 0 0 0 0 0 -0.9177 -3.3013 -0.5313 H 0 0 0 0 0 0 -0.5684 -1.7058 1.8420 H 0 0 0 0 0 0 -0.0986 0.6172 1.4720 H 0 0 0 0 0 0 0.1833 2.4159 -0.2343 H 0 0 0 0 0 0 0.1749 1.7889 -2.6662 H 0 0 0 0 0 0 -0.1181 -0.6190 -3.2792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 M END > ZINC03818444 > 6_R_13_8_5_7 > -56.2452 > 9.10788e-05 > 1 > 6_R_13_8_5_7 > 6_R_13_8_5_7 > ZINC03818444-1206 $$$$ ZINC03818450 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.6758 -8.3633 -1.2511 C 0 0 0 0 0 0 -3.5461 -7.6194 -0.5744 C 0 0 0 0 0 0 -2.2079 -7.9957 -0.7485 C 0 0 0 0 0 0 -1.2541 -7.2230 -0.0727 C 0 0 0 0 0 0 -1.6030 -6.1765 0.6939 N 0 0 0 0 0 0 -2.9039 -5.9270 0.7881 C 0 0 0 0 0 0 -3.8882 -6.5749 0.1961 N 0 0 0 0 0 0 -3.2752 -4.8618 1.5587 N 0 0 0 0 0 0 -2.3948 -3.7940 1.6385 N 0 0 0 0 0 0 -2.8308 -2.5418 1.4923 C 0 0 0 0 0 0 -4.0295 -2.2779 1.4040 O 0 0 0 0 0 0 -1.7808 -1.4269 1.4122 C 0 0 2 0 0 0 -0.8114 -1.9239 1.3837 H 0 0 0 0 0 0 -1.8437 -0.5538 2.6886 C 0 0 0 0 0 0 -0.6802 0.4434 2.8540 C 0 0 0 0 0 0 0.7005 -0.2048 3.0017 C 0 0 0 0 0 0 1.5766 0.8576 3.6762 C 0 0 0 0 0 0 0.6150 1.8524 4.3434 C 0 0 0 0 0 0 -0.7946 1.2986 4.1171 C 0 0 0 0 0 0 -1.9807 -0.6092 0.1087 C 0 0 0 0 0 0 -0.7300 -0.0680 -0.4218 N 0 0 0 0 0 0 0.2588 -0.7518 -1.0192 C 0 0 0 0 0 0 0.9990 -0.2493 -1.8653 O 0 0 0 0 0 0 -0.9130 1.2063 -1.0010 O 0 0 0 0 0 0 -4.9384 -7.8727 -2.1882 H 0 0 0 0 0 0 -4.3918 -9.3932 -1.4661 H 0 0 0 0 0 0 -5.5604 -8.3814 -0.6137 H 0 0 0 0 0 0 -1.9177 -8.8323 -1.3668 H 0 0 0 0 0 0 -0.1997 -7.4422 -0.1535 H 0 0 0 0 0 0 -4.2487 -4.6064 1.4554 H 0 0 0 0 0 0 -1.4241 -4.0811 1.6118 H 0 0 0 0 0 0 -2.7863 -0.0035 2.6978 H 0 0 0 0 0 0 -1.8786 -1.2004 3.5673 H 0 0 0 0 0 0 -0.6572 1.1247 2.0017 H 0 0 0 0 0 0 0.6343 -1.0815 3.6478 H 0 0 0 0 0 0 1.1167 -0.5292 2.0477 H 0 0 0 0 0 0 2.1875 1.3740 2.9343 H 0 0 0 0 0 0 2.2578 0.4056 4.3983 H 0 0 0 0 0 0 0.7106 2.8295 3.8674 H 0 0 0 0 0 0 0.8300 1.9862 5.4044 H 0 0 0 0 0 0 -1.5408 2.0885 4.0215 H 0 0 0 0 0 0 -1.0812 0.6774 4.9673 H 0 0 0 0 0 0 -2.6976 0.1949 0.2846 H 0 0 0 0 0 0 -2.4252 -1.2278 -0.6743 H 0 0 0 0 0 0 0.3480 -1.7766 -0.6267 H 0 0 0 0 0 0 -0.2517 1.1941 -1.6887 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 6 7 1 0 0 0 6 8 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 11 2 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 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03818450 > 12_R_10_20_14_13 > -112.73 > 8.14534e-05 > 1 > 12_R_10_20_14_13 > 12_R_10_20_14_13 > ZINC03818450-1207 $$$$ ZINC03818522 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.0299 -2.6972 -0.2280 C 0 0 0 0 0 0 -0.7631 -1.8866 -0.0033 C 0 0 0 0 0 0 -0.8482 -0.4783 -0.0363 C 0 0 0 0 0 0 0.2954 0.3160 0.1699 C 0 0 0 0 0 0 1.5287 -0.3067 0.4485 C 0 0 0 0 0 0 1.6341 -1.7133 0.4807 C 0 0 0 0 0 0 0.4852 -2.5182 0.2502 C 0 0 0 0 0 0 0.5849 -3.9909 0.2800 N 0 3 0 0 0 0 0.2800 -4.6061 -0.7365 O 0 0 0 0 0 0 0.9670 -4.5198 1.3187 O 0 5 0 0 0 0 2.9941 -2.3331 0.7616 C 0 0 0 0 0 0 0.1751 1.8110 0.1531 C 0 0 0 0 0 0 -0.4801 2.3945 1.0151 O 0 0 0 0 0 0 0.8577 2.5388 -0.8232 N 0 0 0 0 0 0 1.8494 2.0280 -1.7543 C 0 0 0 0 0 0 2.2542 3.5050 -1.9082 C 0 0 0 0 0 0 1.5307 3.8088 -0.5742 C 0 0 2 0 0 0 0.8589 4.6662 -0.6285 H 0 0 0 0 0 0 2.4444 3.8314 0.6756 C 0 0 0 0 0 0 3.6571 3.6525 0.5694 O 0 0 0 0 0 0 1.8407 4.0758 1.8476 N 0 0 0 0 0 0 2.6281 4.7600 2.8111 O 0 0 0 0 0 0 -1.9951 -3.1965 -1.1970 H 0 0 0 0 0 0 -2.1487 -3.4558 0.5465 H 0 0 0 0 0 0 -2.9181 -2.0650 -0.2084 H 0 0 0 0 0 0 -1.7973 0.0059 -0.2208 H 0 0 0 0 0 0 2.3982 0.3040 0.6497 H 0 0 0 0 0 0 3.2286 -3.1067 0.0295 H 0 0 0 0 0 0 3.7897 -1.5885 0.7205 H 0 0 0 0 0 0 3.0084 -2.7831 1.7550 H 0 0 0 0 0 0 2.6386 1.4258 -1.3033 H 0 0 0 0 0 0 1.4300 1.5720 -2.6521 H 0 0 0 0 0 0 1.7887 3.9965 -2.7638 H 0 0 0 0 0 0 3.3334 3.6647 -1.9113 H 0 0 0 0 0 0 0.8630 4.3268 1.9214 H 0 0 0 0 0 0 2.1599 4.6401 3.6235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 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 14 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03818522 > 17_R_14_19_16_18 > 50.3335 > 0.000101084 > 1 > 17_R_14_19_16_18 > 17_R_14_19_16_18 > ZINC03818522-1208 $$$$ ZINC03818556 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -12.0067 -0.0652 4.8352 C 0 0 0 0 0 0 -11.6800 -1.4945 4.3790 C 0 0 0 0 0 0 -10.1870 -1.6426 4.0450 C 0 0 0 0 0 0 -9.7318 -0.6238 2.9795 C 0 0 0 0 0 0 -10.0738 0.8100 3.4419 C 0 0 0 0 0 0 -11.5660 0.9606 3.7810 C 0 0 0 0 0 0 -8.2329 -0.8028 2.6632 C 0 0 0 0 0 0 -7.7478 -0.0021 1.4427 C 0 0 0 0 0 0 -6.2786 -0.3023 1.0947 C 0 0 0 0 0 0 -5.7023 0.5656 -0.0449 C 0 0 2 0 0 0 -5.8881 1.6108 0.2106 H 0 0 0 0 0 0 -6.3597 0.2880 -1.4158 C 0 0 0 0 0 0 -5.8549 1.2430 -2.4960 C 0 0 0 0 0 0 -6.2127 2.4175 -2.4735 O 0 0 0 0 0 0 -5.0730 0.7210 -3.4538 N 0 0 0 0 0 0 -5.1627 1.3645 -4.7150 O 0 0 0 0 0 0 -4.2139 0.4107 -0.1205 C 0 0 0 0 0 0 -3.2945 1.2481 0.3424 N 0 0 0 0 0 0 -2.1556 0.5760 0.0246 C 0 0 0 0 0 0 -2.3094 -0.6002 -0.5816 N 0 0 0 0 0 0 -3.7036 -0.7278 -0.6595 O 0 0 0 0 0 0 -0.7794 1.1150 0.3391 C 0 0 0 0 0 0 -0.5841 2.1928 0.8931 O 0 0 0 0 0 0 0.2285 0.3300 -0.0262 N 0 0 0 0 0 0 -13.0763 0.0311 5.0255 H 0 0 0 0 0 0 -11.5049 0.1423 5.7815 H 0 0 0 0 0 0 -12.2787 -1.7458 3.5024 H 0 0 0 0 0 0 -11.9595 -2.2058 5.1571 H 0 0 0 0 0 0 -9.9951 -2.6587 3.6980 H 0 0 0 0 0 0 -9.5983 -1.5133 4.9545 H 0 0 0 0 0 0 -10.2949 -0.8294 2.0674 H 0 0 0 0 0 0 -9.4744 1.0696 4.3157 H 0 0 0 0 0 0 -9.8182 1.5340 2.6685 H 0 0 0 0 0 0 -12.1610 0.8338 2.8755 H 0 0 0 0 0 0 -11.7649 1.9711 4.1400 H 0 0 0 0 0 0 -8.0389 -1.8604 2.4782 H 0 0 0 0 0 0 -7.6386 -0.5379 3.5391 H 0 0 0 0 0 0 -7.8556 1.0659 1.6335 H 0 0 0 0 0 0 -8.3894 -0.2319 0.5922 H 0 0 0 0 0 0 -6.1545 -1.3591 0.8545 H 0 0 0 0 0 0 -5.6787 -0.1265 1.9896 H 0 0 0 0 0 0 -6.1966 -0.7468 -1.7175 H 0 0 0 0 0 0 -7.4383 0.4253 -1.3549 H 0 0 0 0 0 0 -4.9267 -0.2716 -3.5713 H 0 0 0 0 0 0 -4.3965 1.0732 -5.1849 H 0 0 0 0 0 0 -0.0193 -0.5427 -0.4696 H 0 0 0 0 0 0 1.1730 0.6202 0.1527 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 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 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03818556 > 10_R_17_12_9_11 > 0.30705 > 4.07004e-05 > 1 > 10_R_17_12_9_11 > 10_R_17_12_9_11 > ZINC03818556-1209 $$$$ ZINC03818629 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -4.0327 2.2826 -1.6123 C 0 0 0 0 0 0 -3.1888 0.9979 -1.6701 C 0 0 0 0 0 0 -4.0088 -0.1588 -2.2573 C 0 0 0 0 0 0 -1.8839 1.1963 -2.4664 C 0 0 0 0 0 0 -1.0283 2.2328 -1.8628 N 0 0 2 0 0 0 -0.7090 3.4122 -2.6857 C 0 0 0 0 0 0 0.3567 3.1777 -3.7576 C 0 0 0 0 0 0 0.1391 3.5198 -4.9183 O 0 0 0 0 0 0 1.5160 2.6511 -3.3390 N 0 0 0 0 0 0 2.6658 3.0874 -4.0484 O 0 0 0 0 0 0 -0.1510 1.9310 -0.4089 S 0 0 0 0 0 0 -0.1908 0.4830 -0.1634 O 0 0 0 0 0 0 1.1349 2.6333 -0.5437 O 0 0 0 0 0 0 -1.1387 2.7623 0.8363 C 0 0 0 0 0 0 -1.0821 4.1643 0.9456 C 0 0 0 0 0 0 -1.8676 4.8254 1.9114 C 0 0 0 0 0 0 -2.7131 4.0838 2.7762 C 0 0 0 0 0 0 -2.7506 2.6789 2.6580 C 0 0 0 0 0 0 -1.9657 2.0147 1.6950 C 0 0 0 0 0 0 -3.5151 4.6454 3.7441 O 0 0 0 0 0 0 -3.4937 6.0570 3.8994 C 0 0 0 0 0 0 -4.9536 2.1227 -1.0509 H 0 0 0 0 0 0 -3.4952 3.0940 -1.1216 H 0 0 0 0 0 0 -4.3066 2.6227 -2.6114 H 0 0 0 0 0 0 -2.9317 0.7139 -0.6500 H 0 0 0 0 0 0 -3.4348 -1.0862 -2.2585 H 0 0 0 0 0 0 -4.9133 -0.3370 -1.6750 H 0 0 0 0 0 0 -4.3100 0.0468 -3.2851 H 0 0 0 0 0 0 -2.1145 1.4518 -3.5022 H 0 0 0 0 0 0 -1.3208 0.2619 -2.5069 H 0 0 0 0 0 0 -1.6185 3.7707 -3.1689 H 0 0 0 0 0 0 -0.3706 4.2266 -2.0461 H 0 0 0 0 0 0 1.7097 2.5761 -2.3423 H 0 0 0 0 0 0 3.3457 2.4917 -3.7725 H 0 0 0 0 0 0 -0.4325 4.7255 0.2910 H 0 0 0 0 0 0 -1.8025 5.9011 1.9699 H 0 0 0 0 0 0 -3.3888 2.1067 3.3159 H 0 0 0 0 0 0 -1.9969 0.9382 1.6104 H 0 0 0 0 0 0 -2.4990 6.4136 4.1701 H 0 0 0 0 0 0 -3.8258 6.5632 2.9920 H 0 0 0 0 0 0 -4.1744 6.3406 4.7021 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 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03818629 > -12.1654 > 0.000106011 > 1 > 5_R_11_6_4 > 5_R_11_6_4 > ZINC03818629-1210 $$$$ ZINC03820301 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.6706 1.2751 0.5898 C 0 0 0 0 0 0 -0.4282 1.8447 -0.0100 C 0 0 0 0 0 0 -0.2458 3.2267 -0.0915 N 0 0 0 0 0 0 0.9450 3.4624 0.4526 C 0 0 0 0 0 0 1.5246 2.3303 0.8727 N 0 0 0 0 0 0 2.4325 2.2741 1.3130 H 0 0 0 0 0 0 1.6249 4.7818 0.6221 C 0 0 0 0 0 0 2.7172 4.8536 1.2118 O 0 0 0 0 0 0 0.8877 5.9821 0.0740 C 0 0 2 0 0 0 -0.0517 6.1771 0.5991 H 0 0 0 0 0 0 0.7158 6.1409 -1.4432 C 0 0 0 0 0 0 1.0352 7.6284 -1.2290 C 0 0 0 0 0 0 1.7372 7.1690 -0.0391 N 0 0 0 0 0 0 1.9082 7.9991 1.0553 C 0 0 0 0 0 0 1.0641 8.1025 1.9364 O 0 0 0 0 0 0 3.3534 8.3524 1.4178 C 0 0 2 0 0 0 3.2820 9.2765 1.9947 H 0 0 0 0 0 0 4.3443 8.5989 0.2396 C 0 0 0 0 0 0 4.8974 7.3213 -0.4542 C 0 0 0 0 0 0 5.8212 7.6746 -1.6302 C 0 0 0 0 0 0 6.9800 8.5740 -1.1787 C 0 0 0 0 0 0 6.4563 9.8394 -0.4862 C 0 0 0 0 0 0 5.5258 9.4923 0.6871 C 0 0 0 0 0 0 3.1938 7.2852 3.1191 H 0 0 0 0 0 0 3.7290 6.4093 1.8472 H 0 0 0 0 0 0 0.8962 0.2431 0.8243 H 0 0 0 0 0 0 -1.3263 1.3735 -0.3856 H 0 0 0 0 0 0 1.4632 5.6095 -2.0369 H 0 0 0 0 0 0 -0.2959 5.9397 -1.7986 H 0 0 0 0 0 0 0.1532 8.2392 -1.0162 H 0 0 0 0 0 0 1.6746 8.0685 -1.9963 H 0 0 0 0 0 0 3.7993 9.1671 -0.5182 H 0 0 0 0 0 0 5.4612 6.7094 0.2505 H 0 0 0 0 0 0 4.1008 6.6856 -0.8373 H 0 0 0 0 0 0 5.2507 8.1776 -2.4130 H 0 0 0 0 0 0 6.2172 6.7639 -2.0827 H 0 0 0 0 0 0 7.5932 8.8489 -2.0388 H 0 0 0 0 0 0 7.6362 8.0242 -0.5023 H 0 0 0 0 0 0 5.9246 10.4584 -1.2112 H 0 0 0 0 0 0 7.2958 10.4414 -0.1340 H 0 0 0 0 0 0 5.1570 10.4233 1.1217 H 0 0 0 0 0 0 6.1083 8.9987 1.4660 H 0 0 0 0 0 0 3.8247 7.2993 2.3296 N 0 3 0 0 0 0 4.7755 7.4581 2.6185 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 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 13 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 43 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03820301 > 9_S_13_7_11_10 > 16_S_43_14_18_17 > 22.4479 > 0.00017496 > 1 > 9_S_13_7_11_10 > 16_S_43_14_18_17 > 9_S_13_7_11_10 > 16_S_43_14_18_17 > ZINC03820301-1211 $$$$ ZINC03820301 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3353 1.1015 -0.5241 C 0 0 0 0 0 0 -0.8449 1.8010 -0.3965 C 0 0 0 0 0 0 0.8280 3.2204 -0.1496 C 0 0 0 0 0 0 1.3537 2.0119 -0.3655 N 0 0 0 0 0 0 2.3549 1.8281 -0.4030 H 0 0 0 0 0 0 1.6575 4.4407 0.0623 C 0 0 0 0 0 0 2.8831 4.3385 0.0557 O 0 0 0 0 0 0 0.9201 5.7487 0.2842 C 0 0 2 0 0 0 0.2730 5.7291 1.1652 H 0 0 0 0 0 0 0.2150 6.4027 -0.9168 C 0 0 0 0 0 0 0.7750 7.7483 -0.4328 C 0 0 0 0 0 0 1.7658 6.9452 0.2678 N 0 0 0 0 0 0 2.3748 7.4098 1.4302 C 0 0 0 0 0 0 2.1982 6.8598 2.5143 O 0 0 0 0 0 0 3.3664 8.5842 1.3326 C 0 0 2 0 0 0 2.7689 9.4740 1.1273 H 0 0 0 0 0 0 4.4298 8.4231 0.2109 C 0 0 0 0 0 0 5.3777 7.2108 0.4007 C 0 0 0 0 0 0 6.3544 7.0749 -0.7779 C 0 0 0 0 0 0 7.1588 8.3658 -0.9896 C 0 0 0 0 0 0 6.2294 9.5735 -1.1790 C 0 0 0 0 0 0 5.2511 9.7165 -0.0022 C 0 0 0 0 0 0 0.5116 0.0453 -0.7126 H 0 0 0 0 0 0 -1.8732 1.4583 -0.4547 H 0 0 0 0 0 0 0.6147 6.1042 -1.8894 H 0 0 0 0 0 0 -0.8740 6.3475 -0.8967 H 0 0 0 0 0 0 0.0933 8.2906 0.2282 H 0 0 0 0 0 0 1.1786 8.3801 -1.2268 H 0 0 0 0 0 0 3.8895 8.2554 -0.7237 H 0 0 0 0 0 0 5.9580 7.3075 1.3189 H 0 0 0 0 0 0 4.8133 6.2811 0.4870 H 0 0 0 0 0 0 5.8062 6.8332 -1.6901 H 0 0 0 0 0 0 7.0370 6.2406 -0.6059 H 0 0 0 0 0 0 7.8085 8.2591 -1.8604 H 0 0 0 0 0 0 7.8212 8.5358 -0.1393 H 0 0 0 0 0 0 5.6764 9.4653 -2.1137 H 0 0 0 0 0 0 6.8246 10.4825 -1.2853 H 0 0 0 0 0 0 4.5892 10.5621 -0.1981 H 0 0 0 0 0 0 5.8219 9.9700 0.8919 H 0 0 0 0 0 0 3.2842 8.7941 3.3504 H 0 0 0 0 0 0 4.5822 7.9608 2.8326 H 0 0 0 0 0 0 4.0110 8.7724 2.6474 N 0 3 0 0 0 0 4.5688 9.6120 2.6703 H 0 0 0 0 0 0 -0.5079 3.1152 -0.1644 N 0 3 0 0 0 0 -1.1740 3.8683 -0.0299 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 44 2 0 0 0 4 5 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 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 27 1 0 0 0 11 28 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 15 42 1 0 0 0 17 22 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 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 40 42 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 M CHG 2 42 1 44 1 M END > ZINC03820301 > 8_S_12_6_10_9 > 15_S_42_13_17_16 > 88.7249 > 9.98696e-05 > 1 > 8_S_12_6_10_9 > 15_S_42_13_17_16 > 8_S_12_6_10_9 > 15_S_42_13_17_16 > ZINC03820301-1212 $$$$ ZINC03820709 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -1.3074 2.3372 -0.4881 C 0 0 0 0 0 0 -0.4075 3.4159 -0.4460 C 0 0 0 0 0 0 0.9400 3.1623 -0.0984 C 0 0 0 0 0 0 1.3048 1.8299 0.1753 C 0 0 0 0 0 0 0.4467 0.7948 0.1350 N 0 0 0 0 0 0 -0.8350 1.0498 -0.1868 C 0 0 0 0 0 0 1.9542 4.1586 -0.0352 N 0 0 0 0 0 0 1.8155 5.4907 0.0584 C 0 0 0 0 0 0 0.7323 6.0667 0.1212 O 0 0 0 0 0 0 3.1196 6.2926 0.1070 C 0 0 0 0 0 0 2.9348 7.7820 -0.2398 C 0 0 0 0 0 0 4.2598 8.5597 -0.2339 C 0 0 0 0 0 0 4.0696 10.0437 -0.5769 C 0 0 0 0 0 0 5.3951 10.8206 -0.5710 C 0 0 0 0 0 0 5.2120 12.3104 -0.9180 C 0 0 0 0 0 0 6.5177 13.1105 -0.8724 C 0 0 0 0 0 0 7.6045 12.5363 -0.9197 O 0 0 0 0 0 0 6.3907 14.4453 -0.8281 N 0 0 0 0 0 0 7.4583 15.1678 -1.4229 O 0 0 0 0 0 0 -2.3431 2.4950 -0.7487 H 0 0 0 0 0 0 -0.7686 4.4016 -0.6945 H 0 0 0 0 0 0 2.3239 1.5837 0.4365 H 0 0 0 0 0 0 -1.5028 0.2012 -0.2110 H 0 0 0 0 0 0 2.9024 3.8172 -0.0053 H 0 0 0 0 0 0 3.5418 6.1962 1.1077 H 0 0 0 0 0 0 3.8341 5.8464 -0.5856 H 0 0 0 0 0 0 2.4629 7.8708 -1.2199 H 0 0 0 0 0 0 2.2441 8.2376 0.4721 H 0 0 0 0 0 0 4.7290 8.4717 0.7471 H 0 0 0 0 0 0 4.9508 8.1089 -0.9478 H 0 0 0 0 0 0 3.6009 10.1316 -1.5582 H 0 0 0 0 0 0 3.3789 10.4947 0.1370 H 0 0 0 0 0 0 5.8676 10.7312 0.4087 H 0 0 0 0 0 0 6.0858 10.3648 -1.2829 H 0 0 0 0 0 0 4.7893 12.4071 -1.9183 H 0 0 0 0 0 0 4.5008 12.7602 -0.2247 H 0 0 0 0 0 0 5.5113 14.9094 -1.0018 H 0 0 0 0 0 0 7.3578 16.0495 -1.0989 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 7 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 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 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC03820709 > -25.5764 > 0.000115352 > 1 > ZINC03820709-1213 $$$$ ZINC03820778 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 1.2673 7.9526 -0.4837 C 0 0 0 0 0 0 1.6078 6.5226 -0.4548 C 0 0 0 0 0 0 1.8825 5.3332 -0.4229 C 0 0 0 0 0 0 2.2246 3.9040 -0.3787 C 0 0 0 0 0 0 1.0319 3.1469 -0.2252 O 0 0 0 0 0 0 1.1377 1.7791 -0.1147 C 0 0 0 0 0 0 -0.0559 1.0706 0.1355 C 0 0 0 0 0 0 -0.0492 -0.3332 0.2508 C 0 0 0 0 0 0 1.1618 -1.0362 0.1080 C 0 0 0 0 0 0 2.3642 -0.3454 -0.1298 C 0 0 0 0 0 0 2.3541 1.0597 -0.2420 C 0 0 0 0 0 0 1.1643 -2.8258 0.1847 S 0 0 0 0 0 0 2.4566 -3.2656 0.7297 O 0 0 0 0 0 0 -0.1028 -3.2654 0.7856 O 0 0 0 0 0 0 1.1278 -3.2785 -1.4887 N 0 0 2 0 0 0 2.3892 -3.3074 -2.2406 C 0 0 0 0 0 0 -0.1018 -3.0443 -2.2751 C 0 0 0 0 0 0 -0.0339 -1.7480 -3.1130 C 0 0 0 0 0 0 -1.3892 -1.3831 -3.7202 C 0 0 0 0 0 0 -2.0279 -2.2326 -4.3376 O 0 0 0 0 0 0 -1.7907 -0.1094 -3.5820 N 0 0 0 0 0 0 -2.6279 0.3683 -4.6236 O 0 0 0 0 0 0 2.0006 8.5191 0.0906 H 0 0 0 0 0 0 1.2646 8.3118 -1.5128 H 0 0 0 0 0 0 0.2791 8.1055 -0.0496 H 0 0 0 0 0 0 2.9049 3.7445 0.4592 H 0 0 0 0 0 0 2.7364 3.6511 -1.3082 H 0 0 0 0 0 0 -0.9842 1.6128 0.2460 H 0 0 0 0 0 0 -0.9646 -0.8754 0.4409 H 0 0 0 0 0 0 3.2851 -0.9021 -0.2276 H 0 0 0 0 0 0 3.2922 1.5606 -0.4274 H 0 0 0 0 0 0 3.1497 -3.8497 -1.6770 H 0 0 0 0 0 0 2.2583 -3.8170 -3.1957 H 0 0 0 0 0 0 2.7535 -2.2968 -2.4231 H 0 0 0 0 0 0 -0.2673 -3.8986 -2.9337 H 0 0 0 0 0 0 -0.9625 -3.0222 -1.6042 H 0 0 0 0 0 0 0.3250 -0.9162 -2.5100 H 0 0 0 0 0 0 0.6735 -1.8658 -3.9338 H 0 0 0 0 0 0 -1.1805 0.6264 -3.2557 H 0 0 0 0 0 0 -3.0226 1.1519 -4.2726 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 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 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 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03820778 > 9.56356 > 0.000224195 > 1 > 15_R_12_17_16 > 15_R_12_17_16 > ZINC03820778-1214 $$$$ ZINC03821475 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -1.2186 -4.6361 -0.3752 C 0 0 0 0 0 0 -1.2174 -3.1075 -0.4936 C 0 0 0 0 0 0 -0.2839 -2.4418 0.5292 C 0 0 0 0 0 0 -0.2687 -0.9736 0.4316 C 0 0 0 0 0 0 -0.2669 0.2440 0.3400 C 0 0 0 0 0 0 -0.2757 1.6913 0.2208 C 0 0 0 0 0 0 -1.5024 2.3850 0.1435 C 0 0 0 0 0 0 -1.5128 3.7899 0.0256 C 0 0 0 0 0 0 -0.2932 4.4940 -0.0165 C 0 0 0 0 0 0 0.9342 3.8082 0.0644 C 0 0 0 0 0 0 0.9422 2.4034 0.1827 C 0 0 0 0 0 0 -0.2946 6.2780 -0.1860 S 0 0 0 0 0 0 -1.6459 6.7935 0.0849 O 0 0 0 0 0 0 0.8724 6.8216 0.5210 O 0 0 0 0 0 0 -0.0242 6.4956 -1.8740 N 0 0 1 0 0 0 1.3490 6.5096 -2.4056 C 0 0 0 0 0 0 -1.1556 6.2888 -2.8104 C 0 0 2 0 0 0 -1.9264 5.7311 -2.2771 H 0 0 0 0 0 0 -0.7740 5.4114 -4.0246 C 0 0 0 0 0 0 -1.8458 7.6012 -3.2175 C 0 0 0 0 0 0 -2.1200 7.8257 -4.3962 O 0 0 0 0 0 0 -2.1760 8.4237 -2.2112 N 0 0 0 0 0 0 -3.3674 9.1708 -2.4105 O 0 0 0 0 0 0 -1.5517 -4.9555 0.6127 H 0 0 0 0 0 0 -1.8880 -5.0828 -1.1109 H 0 0 0 0 0 0 -0.2221 -5.0461 -0.5420 H 0 0 0 0 0 0 -2.2356 -2.7380 -0.3609 H 0 0 0 0 0 0 -0.9181 -2.8276 -1.5051 H 0 0 0 0 0 0 0.7403 -2.7918 0.3963 H 0 0 0 0 0 0 -0.5830 -2.7014 1.5453 H 0 0 0 0 0 0 -2.4367 1.8420 0.1760 H 0 0 0 0 0 0 -2.4478 4.3282 -0.0312 H 0 0 0 0 0 0 1.8594 4.3656 0.0376 H 0 0 0 0 0 0 1.8833 1.8752 0.2458 H 0 0 0 0 0 0 1.7044 5.4942 -2.5814 H 0 0 0 0 0 0 1.3993 7.0754 -3.3363 H 0 0 0 0 0 0 2.0281 6.9906 -1.7008 H 0 0 0 0 0 0 -0.3167 4.4729 -3.7124 H 0 0 0 0 0 0 -1.6609 5.1584 -4.6074 H 0 0 0 0 0 0 -0.0895 5.9212 -4.7029 H 0 0 0 0 0 0 -2.1077 8.0993 -1.2492 H 0 0 0 0 0 0 -3.3461 9.8230 -1.7269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 3 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 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 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03821475 > 17_R_15_20_19_18 > -5.84838 > 0.000256857 > 1 > 15_S_12_17_16 > 17_R_15_20_19_18 > 15_S_12_17_16 > 17_R_15_20_19_18 > ZINC03821475-1215 $$$$ ZINC03821492 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.8569 -3.6183 -2.1775 C 0 0 0 0 0 0 -0.7170 -1.9693 -1.2314 C 0 0 0 0 0 0 -0.9811 -1.0338 -0.0388 C 0 0 0 0 0 0 0.1188 -0.0574 0.1120 N 0 0 1 0 0 0 1.4446 -0.7164 0.2914 C 0 0 1 0 0 0 1.3669 -1.3301 1.1904 H 0 0 0 0 0 0 1.6980 -1.6801 -0.9041 C 0 0 0 0 0 0 2.6949 0.1432 0.5778 C 0 0 0 0 0 0 3.7108 -0.0701 -0.0814 O 0 0 0 0 0 0 2.6227 1.0829 1.5317 N 0 0 0 0 0 0 3.6389 2.0726 1.4520 O 0 0 0 0 0 0 -0.0736 1.5311 -0.6012 S 0 0 0 0 0 0 -1.5121 1.7064 -0.8334 O 0 0 0 0 0 0 0.6532 2.4753 0.2533 O 0 0 0 0 0 0 0.7377 1.4261 -2.1994 C 0 0 0 0 0 0 2.0919 1.7883 -2.3312 C 0 0 0 0 0 0 2.7370 1.6486 -3.5759 C 0 0 0 0 0 0 2.0243 1.1608 -4.7005 C 0 0 0 0 0 0 0.6602 0.8333 -4.5586 C 0 0 0 0 0 0 0.0118 0.9715 -3.3161 C 0 0 0 0 0 0 2.5768 0.9777 -5.9467 O 0 0 0 0 0 0 3.8968 1.4544 -6.1729 C 0 0 0 0 0 0 0.9316 -3.1107 -3.1414 H 0 0 0 0 0 0 1.7918 -4.1560 -2.0089 H 0 0 0 0 0 0 0.0612 -4.3619 -2.2494 H 0 0 0 0 0 0 -1.5171 -2.7097 -1.2908 H 0 0 0 0 0 0 -0.7452 -1.4130 -2.1684 H 0 0 0 0 0 0 -1.0734 -1.6082 0.8846 H 0 0 0 0 0 0 -1.9428 -0.5310 -0.1519 H 0 0 0 0 0 0 2.6214 -2.2406 -0.7394 H 0 0 0 0 0 0 1.8483 -1.1169 -1.8267 H 0 0 0 0 0 0 1.7341 1.5207 1.7593 H 0 0 0 0 0 0 3.5389 2.5860 2.2412 H 0 0 0 0 0 0 2.6400 2.1686 -1.4796 H 0 0 0 0 0 0 3.7796 1.9243 -3.6410 H 0 0 0 0 0 0 0.1074 0.4892 -5.4218 H 0 0 0 0 0 0 -1.0401 0.7442 -3.2211 H 0 0 0 0 0 0 4.6260 0.9130 -5.5688 H 0 0 0 0 0 0 4.1602 1.3024 -7.2197 H 0 0 0 0 0 0 3.9779 2.5225 -5.9657 H 0 0 0 0 0 0 0.5907 -2.6568 -1.0804 N 0 3 2 0 0 0 0.5409 -3.1956 -0.2264 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 41 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 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 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 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03821492 > 5_S_4_8_7_6 > 41_R_7_2_1_42 > 10.4544 > 8.03995e-05 > 1 > 4_S_12_5_3 > 5_S_4_8_7_6 > 41_R_7_2_1_42 > 4_S_12_5_3 > 5_S_4_8_7_6 > 41_R_7_2_1_42 > ZINC03821492-1216 $$$$ ZINC03822116 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.0654 4.7446 -0.3486 C 0 0 0 0 0 0 -2.4072 3.5780 0.5903 C 0 0 0 0 0 0 -2.9969 2.3700 -0.1479 C 0 0 0 0 0 0 -4.4141 2.2280 -0.2485 C 0 0 0 0 0 0 -4.9617 1.1110 -0.9088 C 0 0 0 0 0 0 -4.1281 0.1527 -1.4997 C 0 0 0 0 0 0 -2.7237 0.2898 -1.4299 C 0 0 0 0 0 0 -2.1428 1.3808 -0.7282 C 0 0 0 0 0 0 -0.6151 1.4763 -0.5969 C 0 0 0 0 0 0 -0.4285 -0.5430 0.9149 C 0 0 0 0 0 0 1.3238 1.1993 0.9078 C 0 0 0 0 0 0 1.1759 2.4777 1.6990 C 0 0 0 0 0 0 0.4116 2.3864 2.6839 O 0 0 0 0 0 0 -1.9326 -0.7057 -2.0688 N 0 0 0 0 0 0 -0.9346 -0.6083 -2.1280 H 0 0 0 0 0 0 -2.4180 -1.7931 -2.6910 C 0 0 0 0 0 0 -1.6654 -2.6262 -3.1863 O 0 0 0 0 0 0 -3.9790 -1.9450 -2.7405 C 0 0 0 0 0 0 -4.5146 -2.9120 -3.2738 O 0 0 0 0 0 0 -4.6927 -0.9655 -2.1622 N 0 0 0 0 0 0 -5.6950 -1.0610 -2.2027 H 0 0 0 0 0 0 -5.3613 3.1996 0.3290 N 0 3 0 0 0 0 -6.2375 2.7536 1.0608 O 0 0 0 0 0 0 -5.2586 4.3766 0.0077 O 0 5 0 0 0 0 -1.3313 4.4695 -1.1043 H 0 0 0 0 0 0 -2.9466 5.1205 -0.8678 H 0 0 0 0 0 0 -1.6434 5.5747 0.2196 H 0 0 0 0 0 0 -3.0892 3.9285 1.3654 H 0 0 0 0 0 0 -1.5203 3.2982 1.1513 H 0 0 0 0 0 0 -6.0371 1.0111 -0.9619 H 0 0 0 0 0 0 -0.3081 2.5189 -0.6672 H 0 0 0 0 0 0 -0.1247 1.0058 -1.4482 H 0 0 0 0 0 0 -0.0498 -0.8533 1.8901 H 0 0 0 0 0 0 -1.5074 -0.6955 0.9359 H 0 0 0 0 0 0 0.0046 -1.1966 0.1573 H 0 0 0 0 0 0 1.8294 0.4637 1.5349 H 0 0 0 0 0 0 1.9051 1.3321 -0.0066 H 0 0 0 0 0 0 -0.0874 0.8740 0.6588 N 0 3 1 0 0 0 -0.4304 1.4424 1.4446 H 0 0 0 0 0 0 1.5226 3.5168 1.1159 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 38 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 40 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 22 23 2 0 0 0 22 24 1 0 0 0 38 39 1 0 0 0 M CHG 4 22 1 24 -1 38 1 40 -1 M END > ZINC03822116 > 38_R_11_9_10_39 > -57.1227 > 7.98912e-05 > 1 > 38_R_11_9_10_39 > 38_R_11_9_10_39 > ZINC03822116-1217 $$$$ ZINC03824130 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.0346 9.4901 -0.3113 C 0 0 0 0 0 0 5.5844 8.1296 0.0141 N 0 0 0 0 0 0 4.6378 7.6039 -1.0003 C 0 0 0 0 0 0 4.1361 6.1518 -1.0627 C 0 0 0 0 0 0 2.8924 5.9191 -1.6943 C 0 0 0 0 0 0 2.3767 4.6109 -1.7969 C 0 0 0 0 0 0 3.1632 3.5044 -1.4316 C 0 0 0 0 0 0 4.3896 3.7229 -0.7936 C 0 0 0 0 0 0 4.8333 5.0363 -0.5387 C 0 0 0 0 0 0 5.9704 5.2102 0.4309 C 0 0 0 0 0 0 5.6164 6.1794 1.5815 C 0 0 1 0 0 0 6.2600 5.9003 2.4170 H 0 0 0 0 0 0 6.0569 7.5746 1.1603 C 0 0 0 0 0 0 6.8484 8.1720 1.8921 O 0 0 0 0 0 0 4.1660 6.2874 2.1524 C 0 0 0 0 0 0 3.4540 4.9941 2.5218 C 0 0 0 0 0 0 3.9248 3.8684 2.2446 O 0 0 0 0 0 0 1.0285 4.3996 -2.1438 N 0 0 0 0 0 0 0.0807 4.0634 -1.2526 C 0 0 0 0 0 0 -1.0145 3.6551 -1.6221 O 0 0 0 0 0 0 0.3770 4.1442 0.2579 C 0 0 0 0 0 0 0.5967 2.7563 0.8969 C 0 0 0 0 0 0 7.1137 9.5042 -0.4726 H 0 0 0 0 0 0 5.5622 9.8960 -1.2062 H 0 0 0 0 0 0 5.8106 10.1751 0.5085 H 0 0 0 0 0 0 3.7562 8.2440 -0.9424 H 0 0 0 0 0 0 5.0764 7.7902 -1.9815 H 0 0 0 0 0 0 2.2968 6.7568 -2.0277 H 0 0 0 0 0 0 2.7939 2.4957 -1.5419 H 0 0 0 0 0 0 4.9381 2.8794 -0.3994 H 0 0 0 0 0 0 6.2226 4.2445 0.8711 H 0 0 0 0 0 0 6.8651 5.5188 -0.1132 H 0 0 0 0 0 0 4.1905 6.8979 3.0556 H 0 0 0 0 0 0 3.5073 6.8177 1.4667 H 0 0 0 0 0 0 0.7779 4.4022 -3.1215 H 0 0 0 0 0 0 -0.4628 4.6417 0.7443 H 0 0 0 0 0 0 1.2278 4.7985 0.4485 H 0 0 0 0 0 0 -0.3644 2.3606 1.2265 H 0 0 0 0 0 0 0.9945 2.0449 0.1719 H 0 0 0 0 0 0 1.4830 2.0178 2.6759 H 0 0 0 0 0 0 2.5040 2.9654 1.7944 H 0 0 0 0 0 0 2.2857 5.0851 2.9630 O 0 5 0 0 0 0 1.5197 2.7989 2.0486 N 0 3 0 0 0 0 1.4384 3.6789 2.5816 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 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 18 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 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 43 1 0 0 0 40 43 1 0 0 0 41 43 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC03824130 > 11_R_13_15_10_12 > -122.81 > 6.46023e-05 > 1 > 11_R_13_15_10_12 > 11_R_13_15_10_12 > ZINC03824130-1218 $$$$ ZINC03825190 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.9052 -0.6777 2.8363 C 0 0 0 0 0 0 -5.3957 0.4384 3.5278 C 0 0 0 0 0 0 -4.7039 1.4459 2.8289 C 0 0 0 0 0 0 -4.5067 1.3334 1.4378 C 0 0 0 0 0 0 -5.0223 0.2174 0.7464 C 0 0 0 0 0 0 -5.7217 -0.7867 1.4441 C 0 0 0 0 0 0 -3.7166 2.3821 0.6809 C 0 0 0 0 0 0 -2.6057 1.7819 0.0209 O 0 0 0 0 0 0 -1.3072 2.0791 0.5475 C 0 0 2 0 0 0 -1.2293 3.1595 0.6832 H 0 0 0 0 0 0 -0.3044 1.7056 -0.5571 C 0 0 1 0 0 0 -0.7330 1.9565 -1.5297 H 0 0 0 0 0 0 1.0595 2.4281 -0.4630 C 0 0 0 0 0 0 1.8627 1.3833 -1.0088 N 0 0 0 0 0 0 1.3414 0.0550 -0.8365 C 0 0 1 0 0 0 1.8615 -0.5283 -0.0725 H 0 0 0 0 0 0 -0.0435 0.2775 -0.5588 O 0 0 0 0 0 0 1.7810 -0.2608 -2.2686 C 0 0 0 0 0 0 2.2925 1.1804 -2.2958 C 0 0 0 0 0 0 2.7581 1.9364 -3.1178 O 0 0 0 0 0 0 -0.9803 1.3014 1.8526 C 0 0 1 0 0 0 0.0924 1.1272 1.9336 H 0 0 0 0 0 0 -1.3719 1.9622 3.1695 C 0 0 0 0 0 0 -1.5257 1.1846 4.1381 O 0 0 0 0 0 0 -6.4438 -1.4444 3.3754 H 0 0 0 0 0 0 -5.5312 0.5274 4.5969 H 0 0 0 0 0 0 -4.3024 2.2931 3.3725 H 0 0 0 0 0 0 -4.8838 0.1361 -0.3229 H 0 0 0 0 0 0 -6.1250 -1.6368 0.9120 H 0 0 0 0 0 0 -3.4327 3.2144 1.3264 H 0 0 0 0 0 0 -4.3713 2.8058 -0.0812 H 0 0 0 0 0 0 1.0943 3.3490 -1.0480 H 0 0 0 0 0 0 1.3648 2.6385 0.5627 H 0 0 0 0 0 0 2.5544 -1.0262 -2.3280 H 0 0 0 0 0 0 0.9508 -0.4754 -2.9409 H 0 0 0 0 0 0 -2.6364 0.2029 1.6544 H 0 0 0 0 0 0 -1.2563 -0.6066 1.1688 H 0 0 0 0 0 0 -1.5184 3.1968 3.1997 O 0 5 0 0 0 0 -1.6642 0.0123 1.8483 N 0 3 0 0 0 0 -1.5820 -0.3034 2.8082 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 1 0 0 0 14 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 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 36 39 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 M CHG 2 38 -1 39 1 M END > ZINC03825190 > 9_S_8_11_21_10 > 11_R_17_9_13_12 > 15_S_17_14_18_16 > 21_S_39_23_9_22 > -86.9342 > 7.88569e-05 > 1 > 9_S_8_11_21_10 > 11_R_17_9_13_12 > 15_S_17_14_18_16 > 21_S_39_23_9_22 > 9_S_8_11_21_10 > 11_R_17_9_13_12 > 15_S_17_14_18_16 > 21_S_39_23_9_22 > ZINC03825190-1219 $$$$ ZINC03830462 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.0692 -3.3035 1.8362 C 0 0 0 0 0 0 5.8070 -2.4574 2.9456 O 0 0 0 0 0 0 5.7643 -1.0903 2.7623 C 0 0 0 0 0 0 5.4976 -0.3836 1.6250 C 0 0 0 0 0 0 5.3872 1.0159 1.7387 N 0 0 0 0 0 0 5.2407 1.9096 2.8975 C 0 0 1 0 0 0 6.1675 2.4386 3.1394 H 0 0 0 0 0 0 4.2980 2.7437 2.0260 C 0 0 1 0 0 0 4.4309 3.8220 2.1107 H 0 0 0 0 0 0 5.0326 2.0231 0.8661 C 0 0 0 0 0 0 5.0973 2.1590 -0.3357 O 0 0 0 0 0 0 2.9249 2.2443 2.1871 N 0 0 0 0 0 0 2.0599 2.2411 1.1686 C 0 0 0 0 0 0 2.0572 3.0982 0.2890 O 0 0 0 0 0 0 1.1596 1.0208 0.9974 C 0 0 1 0 0 0 1.4753 0.2605 1.7150 H 0 0 0 0 0 0 -0.3410 1.2441 1.1675 C 0 0 0 0 0 0 -1.0100 0.7077 2.2091 C 0 0 0 0 0 0 -2.4975 0.8737 2.4691 C 0 0 0 0 0 0 -3.1714 1.7271 1.4132 C 0 0 0 0 0 0 -2.5255 2.2744 0.3720 C 0 0 0 0 0 0 -1.0386 2.1109 0.1146 C 0 0 0 0 0 0 4.7033 0.9134 4.3284 S 0 0 0 0 0 0 5.9330 -0.4093 4.1115 C 0 0 0 0 0 0 4.8735 -0.9177 0.2885 C 0 0 0 0 0 0 5.6072 -1.5305 -0.5044 O 0 0 0 0 0 0 6.8798 -2.9223 1.2138 H 0 0 0 0 0 0 6.3846 -4.2786 2.2061 H 0 0 0 0 0 0 5.1758 -3.4689 1.2347 H 0 0 0 0 0 0 2.8743 1.4908 2.8608 H 0 0 0 0 0 0 -0.4839 0.1071 2.9388 H 0 0 0 0 0 0 -2.6432 1.3337 3.4473 H 0 0 0 0 0 0 -2.9725 -0.1077 2.4950 H 0 0 0 0 0 0 -4.2337 1.8928 1.5310 H 0 0 0 0 0 0 -3.0760 2.8772 -0.3373 H 0 0 0 0 0 0 -0.5901 3.1052 0.0985 H 0 0 0 0 0 0 -0.9136 1.6808 -0.8788 H 0 0 0 0 0 0 0.8088 -0.2224 -0.6375 H 0 0 0 0 0 0 1.5779 1.2417 -0.9707 H 0 0 0 0 0 0 5.8212 -1.1358 4.9169 H 0 0 0 0 0 0 6.9397 0.0030 4.1820 H 0 0 0 0 0 0 1.4607 0.4726 -0.3284 N 0 3 0 0 0 0 2.4025 0.0203 -0.2267 H 0 0 0 0 0 0 3.6583 -0.6274 0.1286 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 42 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 38 42 1 0 0 0 39 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 42 1 44 -1 M END > ZINC03830462 > 6_R_23_5_8_7 > 8_R_12_6_10_9 > 15_R_42_13_17_16 > -129.188 > 5.88167e-05 > 1 > 6_R_23_5_8_7 > 8_R_12_6_10_9 > 15_R_42_13_17_16 > 6_R_23_5_8_7 > 8_R_12_6_10_9 > 15_R_42_13_17_16 > ZINC03830462-1220 $$$$ ZINC03831126 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -0.3300 1.2674 -0.0365 C 0 0 0 0 0 0 -0.7973 1.6887 1.2372 O 0 0 0 0 0 0 -0.1445 1.2229 2.3563 C 0 0 0 0 0 0 0.9758 0.3604 2.3279 C 0 0 0 0 0 0 1.5845 -0.0576 3.5262 C 0 0 0 0 0 0 1.0854 0.3713 4.7809 C 0 0 0 0 0 0 -0.0436 1.2235 4.8110 C 0 0 0 0 0 0 -0.6397 1.6468 3.6024 C 0 0 0 0 0 0 -0.6018 1.7017 6.1436 C 0 0 1 0 0 0 -0.5019 0.8882 6.8649 H 0 0 0 0 0 0 0.1629 2.9312 6.6677 C 0 0 0 0 0 0 -0.6238 3.5686 7.7143 N 0 0 0 0 0 0 -0.1559 4.4215 8.6229 C 0 0 0 0 0 0 1.0259 4.7479 8.7035 O 0 0 0 0 0 0 -1.1393 5.0322 9.6135 C 0 0 0 0 0 0 -1.9896 2.0140 6.0974 O 0 0 0 0 0 0 1.6448 0.0094 5.9890 O 0 0 0 0 0 0 2.7645 -0.8665 5.9789 C 0 0 0 0 0 0 -0.3932 0.1840 -0.1467 H 0 0 0 0 0 0 0.6975 1.5896 -0.2112 H 0 0 0 0 0 0 -0.9509 1.7136 -0.8134 H 0 0 0 0 0 0 1.3928 0.0073 1.3970 H 0 0 0 0 0 0 2.4407 -0.7100 3.4494 H 0 0 0 0 0 0 -1.4889 2.3144 3.6170 H 0 0 0 0 0 0 1.1584 2.6458 7.0148 H 0 0 0 0 0 0 0.3006 3.6558 5.8633 H 0 0 0 0 0 0 -1.6058 3.3186 7.6479 H 0 0 0 0 0 0 -2.0061 5.4384 9.0898 H 0 0 0 0 0 0 -1.4868 4.2579 10.2991 H 0 0 0 0 0 0 -0.9882 6.4481 11.1324 H 0 0 0 0 0 0 0.4303 5.6909 10.6710 H 0 0 0 0 0 0 -2.4244 1.2826 5.6774 H 0 0 0 0 0 0 3.6137 -0.4232 5.4570 H 0 0 0 0 0 0 3.0767 -1.0642 7.0043 H 0 0 0 0 0 0 2.5180 -1.8252 5.5204 H 0 0 0 0 0 0 -0.4450 6.0956 10.3608 N 0 3 0 0 0 0 -0.2015 6.8285 9.7099 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 17 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 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 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 36 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 30 36 1 0 0 0 31 36 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03831126 > 9_S_16_11_7_10 > -36.5586 > 8.42684e-05 > 1 > 9_S_16_11_7_10 > 9_S_16_11_7_10 > ZINC03831126-1221 $$$$ ZINC03831470 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -2.5369 4.9124 -2.4797 C 0 0 0 0 0 0 -1.9984 3.5631 -2.2313 N 0 0 0 0 0 0 -1.1631 3.3345 -1.1913 C 0 0 0 0 0 0 -0.8066 4.1988 -0.3952 O 0 0 0 0 0 0 -0.7090 2.0832 -1.0818 N 0 0 0 0 0 0 0.0104 1.5065 0.0541 C 0 0 2 0 0 0 -0.5403 1.7041 0.9764 H 0 0 0 0 0 0 1.4845 1.9627 0.1984 C 0 0 1 0 0 0 1.8962 1.4600 1.0755 H 0 0 0 0 0 0 2.3546 1.5462 -1.0037 C 0 0 1 0 0 0 3.4046 1.7485 -0.7867 H 0 0 0 0 0 0 2.1633 0.0317 -1.2607 C 0 0 1 0 0 0 2.5838 -0.5089 -0.4100 H 0 0 0 0 0 0 0.7618 -0.2531 -1.3515 O 0 0 0 0 0 0 0.0412 -0.0167 -0.1834 C 0 0 2 0 0 0 0.4900 -0.5544 0.6567 H 0 0 0 0 0 0 -1.2728 -0.4968 -0.3306 O 0 0 0 0 0 0 2.8561 -0.4683 -2.5399 C 0 0 0 0 0 0 3.0531 -1.8693 -2.4622 O 0 0 0 0 0 0 2.0077 2.2805 -2.1626 O 0 0 0 0 0 0 1.5976 3.3407 0.4841 O 0 0 0 0 0 0 -2.3793 2.5529 -3.0785 N 0 0 0 0 0 0 -3.1268 2.8720 -3.9811 O 0 0 0 0 0 0 -2.2444 5.2613 -3.4705 H 0 0 0 0 0 0 -3.6260 4.9018 -2.4274 H 0 0 0 0 0 0 -2.1923 5.6622 -1.7658 H 0 0 0 0 0 0 -1.0729 1.3844 -1.7141 H 0 0 0 0 0 0 -1.2175 -1.4255 -0.5047 H 0 0 0 0 0 0 2.2732 -0.2076 -3.4244 H 0 0 0 0 0 0 3.8320 0.0074 -2.6481 H 0 0 0 0 0 0 3.3957 -2.1714 -3.2903 H 0 0 0 0 0 0 1.0617 2.2694 -2.1971 H 0 0 0 0 0 0 0.8351 3.7902 0.1143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 M END > ZINC03831470 > 6_R_5_15_8_7 > 8_S_21_10_6_9 > 10_S_20_12_8_11 > 12_S_14_10_18_13 > 15_S_14_17_6_16 > -15.4894 > 5.89229e-05 > 1 > 6_R_5_15_8_7 > 8_S_21_10_6_9 > 10_S_20_12_8_11 > 12_S_14_10_18_13 > 15_S_14_17_6_16 > 6_R_5_15_8_7 > 8_S_21_10_6_9 > 10_S_20_12_8_11 > 12_S_14_10_18_13 > 15_S_14_17_6_16 > ZINC03831470-1222 $$$$ ZINC03838438 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -2.0393 2.0855 10.0355 C 0 0 0 0 0 0 -2.2500 2.0244 8.6357 O 0 0 0 0 0 0 -3.6348 1.9908 8.2946 C 0 0 0 0 0 0 -3.7893 1.9238 6.7734 C 0 0 0 0 0 0 -4.9052 1.9185 6.2582 O 0 0 0 0 0 0 -2.6547 1.8764 6.0671 N 0 0 0 0 0 0 -2.5417 1.8019 4.6149 C 0 0 1 0 0 0 -3.3514 1.1671 4.2482 H 0 0 0 0 0 0 -2.6791 3.2018 3.9772 C 0 0 0 0 0 0 -1.4313 4.0849 4.1924 C 0 0 0 0 0 0 -0.2262 3.3669 3.7454 N 0 0 0 0 0 0 -0.0189 2.1028 4.4982 C 0 0 1 0 0 0 -0.0464 2.3670 5.5560 H 0 0 0 0 0 0 -1.2026 1.1528 4.2202 C 0 0 0 0 0 0 1.3461 1.4373 4.3500 C 0 0 0 0 0 0 1.4958 0.5325 3.5027 O 0 0 0 0 0 0 0.5857 3.9422 2.8141 C 0 0 0 0 0 0 0.6569 5.1628 2.6703 O 0 0 0 0 0 0 1.3026 3.1012 1.7411 C 0 0 0 0 0 0 2.8482 3.2046 1.7536 C 0 0 0 0 0 0 -2.4601 1.2129 10.5371 H 0 0 0 0 0 0 -0.9696 2.1093 10.2446 H 0 0 0 0 0 0 -2.4852 2.9844 10.4635 H 0 0 0 0 0 0 -4.1428 2.8832 8.6631 H 0 0 0 0 0 0 -4.1189 1.1194 8.7379 H 0 0 0 0 0 0 -1.8103 1.8857 6.6244 H 0 0 0 0 0 0 -3.5694 3.7077 4.3537 H 0 0 0 0 0 0 -2.8399 3.0820 2.9051 H 0 0 0 0 0 0 -1.3239 4.3373 5.2481 H 0 0 0 0 0 0 -1.5798 5.0334 3.6732 H 0 0 0 0 0 0 -1.0660 0.2082 4.7496 H 0 0 0 0 0 0 -1.2168 0.8984 3.1594 H 0 0 0 0 0 0 0.9623 3.5301 0.7980 H 0 0 0 0 0 0 0.9336 2.0783 1.6970 H 0 0 0 0 0 0 3.1677 4.1713 2.1469 H 0 0 0 0 0 0 3.2178 3.1489 0.7297 H 0 0 0 0 0 0 3.1071 1.2213 2.3075 H 0 0 0 0 0 0 4.5017 2.1337 2.5327 H 0 0 0 0 0 0 2.3311 2.0618 4.8015 O 0 5 0 0 0 0 3.4988 2.1315 2.5305 N 0 3 0 0 0 0 3.1575 2.1960 3.5147 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 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 40 1 0 0 0 37 40 1 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03838438 > 7_S_6_14_9_8 > 12_S_11_15_14_13 > -120.251 > 9.18852e-05 > 1 > 7_S_6_14_9_8 > 12_S_11_15_14_13 > 7_S_6_14_9_8 > 12_S_11_15_14_13 > ZINC03838438-1223 $$$$ ZINC03838566 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 4.0418 2.5475 -1.6381 C 0 0 0 0 0 0 3.7181 2.2566 -0.1595 C 0 0 0 0 0 0 3.6123 3.6118 0.5731 C 0 0 0 0 0 0 4.8841 1.4726 0.4747 C 0 0 0 0 0 0 2.4262 1.4227 -0.0707 C 0 0 0 0 0 0 1.2660 1.8913 0.5928 C 0 0 0 0 0 0 0.0991 1.1047 0.6485 C 0 0 0 0 0 0 0.0688 -0.1747 0.0575 C 0 0 0 0 0 0 1.2109 -0.6380 -0.6317 C 0 0 0 0 0 0 2.3764 0.1499 -0.6854 C 0 0 0 0 0 0 -1.1886 -0.9936 0.1137 C 0 0 0 0 0 0 -2.2794 -0.4665 -0.0939 O 0 0 0 0 0 0 -1.0946 -2.3050 0.4431 N 0 0 0 0 0 0 -0.0858 -2.8473 1.3640 C 0 0 0 0 0 0 -0.7024 -2.9949 2.7720 C 0 0 0 0 0 0 -2.9622 -3.2772 1.7144 C 0 0 1 0 0 0 -3.3632 -2.3037 2.0045 H 0 0 0 0 0 0 -2.2719 -3.1746 0.3383 C 0 0 0 0 0 0 -4.0999 -4.2971 1.6788 C 0 0 0 0 0 0 -3.9282 -5.3854 2.2138 O 0 0 0 0 0 0 -5.2411 -3.9861 1.0769 N 0 0 0 0 0 0 3.2260 3.0879 -2.1201 H 0 0 0 0 0 0 4.9403 3.1578 -1.7371 H 0 0 0 0 0 0 4.2118 1.6364 -2.2114 H 0 0 0 0 0 0 3.4057 3.4824 1.6361 H 0 0 0 0 0 0 4.5430 4.1755 0.4980 H 0 0 0 0 0 0 2.8292 4.2410 0.1482 H 0 0 0 0 0 0 5.0801 0.5332 -0.0418 H 0 0 0 0 0 0 5.8105 2.0478 0.4478 H 0 0 0 0 0 0 4.6775 1.2359 1.5189 H 0 0 0 0 0 0 1.2389 2.8633 1.0613 H 0 0 0 0 0 0 -0.7790 1.4951 1.1441 H 0 0 0 0 0 0 1.2018 -1.5962 -1.1312 H 0 0 0 0 0 0 3.2371 -0.2275 -1.2184 H 0 0 0 0 0 0 0.2507 -3.8153 0.9884 H 0 0 0 0 0 0 0.8141 -2.2352 1.4338 H 0 0 0 0 0 0 -0.8690 -2.0046 3.2007 H 0 0 0 0 0 0 -0.0086 -3.5083 3.4400 H 0 0 0 0 0 0 -2.9731 -2.8202 -0.4218 H 0 0 0 0 0 0 -1.9530 -4.1591 -0.0100 H 0 0 0 0 0 0 -5.3980 -3.0959 0.6234 H 0 0 0 0 0 0 -5.9748 -4.6835 1.0647 H 0 0 0 0 0 0 -1.9953 -3.7220 2.7445 N 0 3 0 0 0 0 -2.4598 -3.6853 3.6413 H 0 0 0 0 0 0 -1.8586 -4.7075 2.5499 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 43 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03838566 > 16_S_43_19_18_17 > 3.49063 > 4.78966e-05 > 1 > 16_S_43_19_18_17 > 16_S_43_19_18_17 > ZINC03838566-1224 $$$$ ZINC03839683 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 2.3548 -0.3364 -0.2763 C 0 0 0 0 0 0 3.7237 -0.8806 -0.7273 C 0 0 2 0 0 0 3.7201 -1.9719 -0.6906 H 0 0 0 0 0 0 4.8787 -0.3150 0.1255 C 0 0 1 0 0 0 5.8278 -0.7062 -0.2488 H 0 0 0 0 0 0 4.9103 1.2336 0.1265 C 0 0 1 0 0 0 5.4019 1.5966 -0.7783 H 0 0 0 0 0 0 3.5221 1.8542 0.1528 C 0 0 0 0 0 0 2.3683 1.1709 -0.0089 C 0 0 0 0 0 0 1.1233 1.9340 0.0497 C 0 0 0 0 0 0 1.0565 3.1603 0.0473 O 0 0 0 0 0 0 0.0306 1.1687 0.1244 N 0 0 0 0 0 0 -1.3409 1.6623 0.0404 C 0 0 2 0 0 0 -1.4117 2.7327 0.2452 H 0 0 0 0 0 0 -2.2329 0.8720 1.0120 C 0 0 0 0 0 0 -1.8713 1.0942 2.4173 C 0 0 0 0 0 0 -1.5775 1.2675 3.5215 N 0 0 0 0 0 0 -1.8186 1.3326 -1.3726 C 0 0 0 0 0 0 -1.5856 0.2285 -1.8539 O 0 0 0 0 0 0 -2.4794 2.2584 -2.0527 N 0 0 0 0 0 0 4.7456 -0.7338 1.4775 O 0 0 0 0 0 0 3.9706 -0.4985 -2.0613 O 0 0 0 0 0 0 2.0485 -0.8343 0.6455 H 0 0 0 0 0 0 1.6049 -0.5860 -1.0298 H 0 0 0 0 0 0 3.4865 2.9270 0.2969 H 0 0 0 0 0 0 0.1409 0.1749 -0.0038 H 0 0 0 0 0 0 -3.2758 1.1697 0.8995 H 0 0 0 0 0 0 -2.1849 -0.2001 0.8180 H 0 0 0 0 0 0 -2.6381 3.1787 -1.6721 H 0 0 0 0 0 0 -2.7873 2.0277 -2.9857 H 0 0 0 0 0 0 5.4954 2.6407 1.5357 H 0 0 0 0 0 0 5.3138 1.0559 2.0402 H 0 0 0 0 0 0 4.6396 -1.6798 1.4938 H 0 0 0 0 0 0 3.3583 -0.9384 -2.6391 H 0 0 0 0 0 0 5.6641 1.6731 1.3117 N 0 3 0 0 0 0 6.6464 1.4845 1.1900 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 35 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 31 35 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03839683 > 2_R_22_4_1_3 > 4_R_21_2_6_5 > 6_R_35_4_8_7 > 13_R_12_18_15_14 > -70.503 > 9.48412e-05 > 1 > 2_R_22_4_1_3 > 4_R_21_2_6_5 > 6_R_35_4_8_7 > 13_R_12_18_15_14 > 2_R_22_4_1_3 > 4_R_21_2_6_5 > 6_R_35_4_8_7 > 13_R_12_18_15_14 > ZINC03839683-1225 $$$$ ZINC03839685 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.4733 -0.5936 -0.7944 C 0 0 0 0 0 0 -3.7937 -1.2943 -0.4180 C 0 0 2 0 0 0 -3.9986 -2.1039 -1.1215 H 0 0 0 0 0 0 -4.9806 -0.3095 -0.3697 C 0 0 1 0 0 0 -5.8830 -0.8477 -0.0696 H 0 0 0 0 0 0 -4.7265 0.8732 0.5963 C 0 0 1 0 0 0 -4.9261 0.5656 1.6246 H 0 0 0 0 0 0 -3.2904 1.3705 0.5544 C 0 0 0 0 0 0 -2.2711 0.7410 -0.0708 C 0 0 0 0 0 0 -0.9589 1.3873 -0.0253 C 0 0 0 0 0 0 -0.7223 2.4284 0.5830 O 0 0 0 0 0 0 -0.0158 0.7544 -0.7347 N 0 0 0 0 0 0 1.3577 1.2274 -0.9113 C 0 0 0 0 0 0 2.2429 0.9435 0.3206 C 0 0 0 0 0 0 3.7105 1.3037 0.0745 C 0 0 0 0 0 0 4.2206 1.1464 -1.0269 O 0 0 0 0 0 0 4.4182 1.7857 1.0890 N 0 0 0 0 0 0 -5.2192 0.2431 -1.6574 O 0 0 0 0 0 0 -3.6799 -1.8634 0.8665 O 0 0 0 0 0 0 -2.4595 -0.3916 -1.8670 H 0 0 0 0 0 0 -1.6422 -1.2719 -0.5941 H 0 0 0 0 0 0 -3.0974 2.2946 1.0850 H 0 0 0 0 0 0 -0.2691 -0.0884 -1.2247 H 0 0 0 0 0 0 1.7696 0.7326 -1.7924 H 0 0 0 0 0 0 1.3602 2.2964 -1.1351 H 0 0 0 0 0 0 1.8683 1.4966 1.1827 H 0 0 0 0 0 0 2.2003 -0.1154 0.5764 H 0 0 0 0 0 0 4.0093 1.9239 1.9987 H 0 0 0 0 0 0 5.3846 2.0164 0.9124 H 0 0 0 0 0 0 -5.3454 2.8533 0.6112 H 0 0 0 0 0 0 -5.5726 1.9736 -0.7935 H 0 0 0 0 0 0 -5.2977 -0.4691 -2.2843 H 0 0 0 0 0 0 -3.0831 -2.6015 0.8394 H 0 0 0 0 0 0 -5.6333 1.9700 0.2215 N 0 3 0 0 0 0 -6.5810 1.7418 0.4769 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 30 34 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03839685 > 2_R_19_4_1_3 > 4_R_18_2_6_5 > 6_R_34_4_8_7 > -39.6355 > 0.000191715 > 1 > 2_R_19_4_1_3 > 4_R_18_2_6_5 > 6_R_34_4_8_7 > 2_R_19_4_1_3 > 4_R_18_2_6_5 > 6_R_34_4_8_7 > ZINC03839685-1226 $$$$ ZINC03841811 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.3191 -4.1878 -6.6828 C 0 0 0 0 0 0 -3.8231 -3.8571 -5.3508 N 0 0 0 0 0 0 -5.2425 -4.1558 -5.1652 C 0 0 0 0 0 0 -3.0407 -3.3481 -4.3662 C 0 0 0 0 0 0 -1.6295 -3.3838 -4.4663 C 0 0 0 0 0 0 -0.8154 -2.8519 -3.4478 C 0 0 0 0 0 0 -1.4001 -2.2701 -2.3046 C 0 0 0 0 0 0 -2.8044 -2.2325 -2.1888 C 0 0 0 0 0 0 -3.6135 -2.7665 -3.2101 C 0 0 0 0 0 0 -0.5304 -1.6707 -1.2227 C 0 0 0 0 0 0 0.5099 0.4943 -0.5367 C 0 0 1 0 0 0 0.1457 0.2801 0.4704 H 0 0 0 0 0 0 2.0069 0.1870 -0.5782 C 0 0 0 0 0 0 2.5362 1.2922 0.1284 O 0 0 0 0 0 0 1.8765 2.4814 -0.3103 C 0 0 1 0 0 0 2.4431 2.9443 -1.1195 H 0 0 0 0 0 0 0.4955 2.0043 -0.7646 C 0 0 2 0 0 0 0.3077 2.2743 -1.8052 H 0 0 0 0 0 0 -0.4663 2.5901 0.0949 O 0 0 0 0 0 0 0.1837 3.0468 1.2786 C 0 0 0 0 0 0 1.5890 3.4569 0.8261 C 0 0 1 0 0 0 1.5697 4.4725 0.4262 H 0 0 0 0 0 0 2.5762 3.3175 1.8381 O 0 0 0 0 0 0 2.4845 4.3106 2.8609 C 0 0 0 0 0 0 3.5921 4.0795 3.8894 C 0 0 0 0 0 0 3.6535 4.7430 4.9148 O 0 0 0 0 0 0 4.4764 3.1282 3.6193 N 0 0 0 0 0 0 -2.7788 -5.1352 -6.6631 H 0 0 0 0 0 0 -4.1242 -4.2777 -7.4136 H 0 0 0 0 0 0 -2.6452 -3.4130 -7.0504 H 0 0 0 0 0 0 -5.8364 -3.2422 -5.2134 H 0 0 0 0 0 0 -5.6203 -4.8400 -5.9265 H 0 0 0 0 0 0 -5.4186 -4.6318 -4.1995 H 0 0 0 0 0 0 -1.1506 -3.8359 -5.3223 H 0 0 0 0 0 0 0.2579 -2.9110 -3.5594 H 0 0 0 0 0 0 -3.2828 -1.8024 -1.3200 H 0 0 0 0 0 0 -4.6861 -2.7159 -3.0932 H 0 0 0 0 0 0 0.4198 -2.2057 -1.1765 H 0 0 0 0 0 0 -1.0148 -1.7894 -0.2512 H 0 0 0 0 0 0 2.2668 -0.7553 -0.0942 H 0 0 0 0 0 0 2.3978 0.1785 -1.5976 H 0 0 0 0 0 0 0.2405 2.2235 1.9924 H 0 0 0 0 0 0 -0.3647 3.8633 1.7496 H 0 0 0 0 0 0 2.5971 5.3109 2.4399 H 0 0 0 0 0 0 1.5208 4.2660 3.3698 H 0 0 0 0 0 0 4.3608 2.6176 2.7570 H 0 0 0 0 0 0 5.2252 2.9524 4.2693 H 0 0 0 0 0 0 -0.3181 -0.2416 -1.5249 N 0 3 0 0 0 0 -1.2382 0.1817 -1.5400 H 0 0 0 0 0 0 0.0652 -0.1665 -2.4573 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 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 11 48 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 M CHG 1 48 1 M END > ZINC03841811 > 11_S_48_17_13_12 > 15_S_14_21_17_16 > 17_R_19_15_11_18 > 21_R_23_15_20_22 > 33.5777 > 6.91322e-05 > 1 > 11_S_48_17_13_12 > 15_S_14_21_17_16 > 17_R_19_15_11_18 > 21_R_23_15_20_22 > 11_S_48_17_13_12 > 15_S_14_21_17_16 > 17_R_19_15_11_18 > 21_R_23_15_20_22 > ZINC03841811-1227 $$$$ ZINC03842171 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.5839 8.6400 2.2898 C 0 0 0 0 0 0 3.4153 7.7136 1.1715 N 0 0 0 0 0 0 3.5006 8.3475 -0.1428 C 0 0 0 0 0 0 3.2356 6.3787 1.3415 C 0 0 0 0 0 0 2.8740 5.8480 2.6026 C 0 0 0 0 0 0 2.6804 4.4640 2.7787 C 0 0 0 0 0 0 2.8279 3.5770 1.6927 C 0 0 0 0 0 0 3.2197 4.0931 0.4377 C 0 0 0 0 0 0 3.4114 5.4778 0.2643 C 0 0 0 0 0 0 2.6319 2.1021 1.9001 C 0 0 0 0 0 0 3.1001 1.5517 2.8940 O 0 0 0 0 0 0 1.8947 1.4112 0.9966 N 0 0 0 0 0 0 0.7585 1.9805 0.2583 C 0 0 0 0 0 0 -0.5604 1.5836 0.9570 C 0 0 0 0 0 0 0.5648 -0.4835 1.8316 C 0 0 2 0 0 0 0.6319 -0.1630 2.8734 H 0 0 0 0 0 0 1.8328 -0.0535 1.0647 C 0 0 0 0 0 0 0.3876 -2.0008 1.7842 C 0 0 0 0 0 0 -0.4726 -2.4674 1.0478 O 0 0 0 0 0 0 1.1598 -2.7755 2.5358 N 0 0 0 0 0 0 4.2506 8.2211 3.0450 H 0 0 0 0 0 0 4.0208 9.5887 1.9748 H 0 0 0 0 0 0 2.6226 8.8538 2.7587 H 0 0 0 0 0 0 2.7481 7.9438 -0.8213 H 0 0 0 0 0 0 3.3325 9.4241 -0.0889 H 0 0 0 0 0 0 4.4855 8.1843 -0.5822 H 0 0 0 0 0 0 2.7376 6.4949 3.4562 H 0 0 0 0 0 0 2.4204 4.0873 3.7580 H 0 0 0 0 0 0 3.3854 3.4334 -0.4016 H 0 0 0 0 0 0 3.7166 5.8344 -0.7080 H 0 0 0 0 0 0 0.7790 1.6036 -0.7658 H 0 0 0 0 0 0 0.7981 3.0666 0.1681 H 0 0 0 0 0 0 -1.4178 1.8931 0.3567 H 0 0 0 0 0 0 -0.6411 2.1140 1.9081 H 0 0 0 0 0 0 2.7278 -0.4778 1.5272 H 0 0 0 0 0 0 1.8251 -0.4530 0.0484 H 0 0 0 0 0 0 1.8802 -2.4092 3.1437 H 0 0 0 0 0 0 1.0226 -3.7770 2.4794 H 0 0 0 0 0 0 -0.6390 0.1259 1.2206 N 0 3 0 0 0 0 -0.7751 -0.3963 0.3622 H 0 0 0 0 0 0 -1.4318 -0.1027 1.8042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 15 39 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 1 39 1 M END > ZINC03842171 > 15_R_39_18_17_16 > 9.34456 > 9.62156e-05 > 1 > 15_R_39_18_17_16 > 15_R_39_18_17_16 > ZINC03842171-1228 $$$$ ZINC03843284 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0922 3.3364 -2.8004 C 0 0 0 0 0 0 1.7203 2.0843 -2.2375 O 0 0 0 0 0 0 0.3413 1.6854 -2.2608 C 0 0 1 0 0 0 -0.3700 1.9871 -3.6157 C 0 0 0 0 0 0 0.1947 1.2918 -4.8652 C 0 0 0 0 0 0 -0.4971 0.1000 -5.1734 O 0 0 0 0 0 0 -0.6730 -1.1235 -4.0255 P 0 0 0 0 0 0 -1.9659 -0.9359 -3.3155 O 0 0 0 0 0 0 0.5957 -0.7282 -2.9858 O 0 0 0 0 0 0 0.3928 0.1659 -1.9120 C 0 0 0 0 0 0 -0.4213 2.5066 -1.1691 C 0 0 0 0 0 0 -0.1774 2.1724 0.3310 C 0 0 0 0 0 0 -1.4195 2.1074 1.1034 N 0 0 0 0 0 0 -1.7902 2.7540 2.2572 C 0 0 0 0 0 0 -2.9812 2.4330 2.6930 N 0 0 0 0 0 0 -3.4448 1.4902 1.7706 C 0 0 0 0 0 0 -2.4817 1.2794 0.8116 C 0 0 0 0 0 0 -2.5639 0.4343 -0.2482 N 0 0 0 0 0 0 -3.6980 -0.2065 -0.3697 C 0 0 0 0 0 0 -4.7327 -0.0782 0.5506 N 0 0 0 0 0 0 -5.5930 -0.5834 0.4399 H 0 0 0 0 0 0 -4.6835 0.7582 1.6741 C 0 0 0 0 0 0 -5.6609 0.7884 2.4223 O 0 0 0 0 0 0 -3.8302 -0.9912 -1.4408 N 0 0 0 0 0 0 3.1539 3.5001 -2.6179 H 0 0 0 0 0 0 1.9494 3.3539 -3.8805 H 0 0 0 0 0 0 1.5546 4.1742 -2.3597 H 0 0 0 0 0 0 -1.4283 1.7315 -3.5406 H 0 0 0 0 0 0 -0.3678 3.0620 -3.7911 H 0 0 0 0 0 0 0.1006 1.9473 -5.7291 H 0 0 0 0 0 0 1.2560 1.0713 -4.7455 H 0 0 0 0 0 0 1.1803 -0.0330 -1.1875 H 0 0 0 0 0 0 -0.5248 -0.1542 -1.4355 H 0 0 0 0 0 0 -1.4827 2.4008 -1.3850 H 0 0 0 0 0 0 -0.2644 3.5733 -1.3127 H 0 0 0 0 0 0 0.3280 1.2197 0.4719 H 0 0 0 0 0 0 0.4815 2.9200 0.7719 H 0 0 0 0 0 0 -1.1567 3.4680 2.7633 H 0 0 0 0 0 0 -4.6098 -1.5864 -1.6413 H 0 0 0 0 0 0 -3.0616 -0.9633 -2.1661 H 0 0 0 0 0 0 -0.3676 -2.4143 -4.6678 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 7 41 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03843284 > 3_S_2_10_4_11 > -85.6455 > 0.000151696 > 1 > 3_S_2_10_4_11 > 3_S_2_10_4_11 > ZINC03843284-1229 $$$$ ZINC03848102 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.4588 1.7013 -0.2317 C 0 0 0 0 0 0 3.0128 0.5655 0.6450 C 0 0 0 0 0 0 2.1818 -0.7362 0.5753 C 0 0 1 0 0 0 2.1585 -1.0385 -0.4726 H 0 0 0 0 0 0 2.7696 -1.9003 1.4192 C 0 0 1 0 0 0 2.2720 -2.8362 1.1594 H 0 0 0 0 0 0 4.2688 -2.1114 1.2228 C 0 0 0 0 0 0 5.1869 -1.6001 2.1747 C 0 0 0 0 0 0 6.5763 -1.7658 2.0064 C 0 0 0 0 0 0 7.0706 -2.4423 0.8770 C 0 0 0 0 0 0 6.1675 -2.9496 -0.0727 C 0 0 0 0 0 0 4.7726 -2.7983 0.0868 C 0 0 0 0 0 0 3.9425 -3.3800 -0.9843 C 0 0 0 0 0 0 4.4925 -4.0033 -2.0473 C 0 0 0 0 0 0 5.9399 -4.1409 -2.2042 C 0 0 0 0 0 0 6.4717 -4.6850 -3.1632 O 0 0 0 0 0 0 6.6756 -3.6164 -1.2102 N 0 0 0 0 0 0 7.6817 -3.6908 -1.2693 H 0 0 0 0 0 0 8.4119 -2.6098 0.6838 O 0 0 0 0 0 0 2.4011 -1.6451 2.7660 O 0 0 0 0 0 0 -0.2799 -1.2533 0.4376 C 0 0 0 0 0 0 -0.6478 -0.6791 -0.9418 C 0 0 0 0 0 0 -1.5061 -1.2788 1.3614 C 0 0 0 0 0 0 1.4782 2.0468 0.0952 H 0 0 0 0 0 0 3.1258 2.5648 -0.2001 H 0 0 0 0 0 0 2.3811 1.3983 -1.2772 H 0 0 0 0 0 0 3.1035 0.9055 1.6784 H 0 0 0 0 0 0 4.0325 0.3673 0.3103 H 0 0 0 0 0 0 4.8419 -1.0597 3.0447 H 0 0 0 0 0 0 7.2548 -1.3644 2.7459 H 0 0 0 0 0 0 2.8691 -3.3267 -0.9228 H 0 0 0 0 0 0 3.8599 -4.4280 -2.8132 H 0 0 0 0 0 0 8.9607 -2.2693 1.3749 H 0 0 0 0 0 0 2.8278 -2.2963 3.3156 H 0 0 0 0 0 0 0.0513 -2.2855 0.3089 H 0 0 0 0 0 0 0.1886 -0.7034 -1.6410 H 0 0 0 0 0 0 -1.4538 -1.2561 -1.3992 H 0 0 0 0 0 0 -0.9934 0.3537 -0.8741 H 0 0 0 0 0 0 -2.3100 -1.8763 0.9273 H 0 0 0 0 0 0 -1.2722 -1.7203 2.3317 H 0 0 0 0 0 0 -1.9075 -0.2794 1.5375 H 0 0 0 0 0 0 0.8124 -0.4775 1.0680 N 0 3 0 0 0 0 0.6195 0.5110 1.0244 H 0 0 0 0 0 0 0.9095 -0.7481 2.0462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 21 42 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03848102 > 3_S_42_5_2_4 > 5_R_20_3_7_6 > 4.11272 > 0.000100382 > 1 > 3_S_42_5_2_4 > 5_R_20_3_7_6 > 3_S_42_5_2_4 > 5_R_20_3_7_6 > ZINC03848102-1230 $$$$ ZINC03848105 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 7.0572 5.1563 1.5001 C 0 0 0 0 0 0 6.3705 5.4646 0.1603 C 0 0 0 0 0 0 4.9461 4.8729 0.0336 C 0 0 2 0 0 0 4.3978 5.1535 0.9329 H 0 0 0 0 0 0 4.9242 3.3296 -0.0947 C 0 0 1 0 0 0 5.5590 2.8633 0.6604 H 0 0 0 0 0 0 3.5044 2.7832 0.0669 C 0 0 0 0 0 0 2.7674 2.3482 -1.0653 C 0 0 0 0 0 0 1.4415 1.8879 -0.9368 C 0 0 0 0 0 0 0.8255 1.8640 0.3269 C 0 0 0 0 0 0 1.5502 2.2852 1.4546 C 0 0 0 0 0 0 2.8862 2.7282 1.3443 C 0 0 0 0 0 0 3.5329 3.1223 2.6098 C 0 0 0 0 0 0 2.8706 3.0872 3.7848 C 0 0 0 0 0 0 1.4759 2.6575 3.8776 C 0 0 0 0 0 0 0.8326 2.6495 4.9187 O 0 0 0 0 0 0 0.9179 2.2716 2.7180 N 0 0 0 0 0 0 -0.0401 1.9498 2.7348 H 0 0 0 0 0 0 -0.4647 1.4445 0.4772 O 0 0 0 0 0 0 5.4789 3.0363 -1.3647 O 0 0 0 0 0 0 3.5376 6.7121 -0.9687 C 0 0 0 0 0 0 3.2957 7.3695 -2.3353 C 0 0 0 0 0 0 2.2081 6.5217 -0.2154 C 0 0 0 0 0 0 8.0261 5.6552 1.5580 H 0 0 0 0 0 0 6.4650 5.5048 2.3475 H 0 0 0 0 0 0 7.2432 4.0905 1.6342 H 0 0 0 0 0 0 7.0049 5.1143 -0.6560 H 0 0 0 0 0 0 6.3316 6.5499 0.0600 H 0 0 0 0 0 0 3.2038 2.3504 -2.0543 H 0 0 0 0 0 0 0.9026 1.5582 -1.8142 H 0 0 0 0 0 0 4.5689 3.4203 2.6144 H 0 0 0 0 0 0 3.3755 3.3665 4.6985 H 0 0 0 0 0 0 -0.8577 1.0586 -0.2922 H 0 0 0 0 0 0 5.7194 2.1154 -1.3831 H 0 0 0 0 0 0 4.1738 7.3849 -0.3904 H 0 0 0 0 0 0 2.6581 6.7590 -2.9768 H 0 0 0 0 0 0 2.8039 8.3373 -2.2204 H 0 0 0 0 0 0 4.2303 7.5519 -2.8681 H 0 0 0 0 0 0 1.5311 5.8497 -0.7455 H 0 0 0 0 0 0 2.3478 6.1233 0.7900 H 0 0 0 0 0 0 1.6881 7.4746 -0.1012 H 0 0 0 0 0 0 4.2412 5.4213 -1.1465 N 0 3 0 0 0 0 3.5781 4.7108 -1.4252 H 0 0 0 0 0 0 4.9299 5.4656 -1.8847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 21 42 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03848105 > 3_R_42_5_2_4 > 5_R_20_3_7_6 > 4.89465 > 6.56863e-05 > 1 > 3_R_42_5_2_4 > 5_R_20_3_7_6 > 3_R_42_5_2_4 > 5_R_20_3_7_6 > ZINC03848105-1231 $$$$ ZINC03848106 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.7196 0.0264 -1.6815 C 0 0 0 0 0 0 5.7586 1.0997 -1.1426 C 0 0 0 0 0 0 6.2856 1.8377 0.1095 C 0 0 2 0 0 0 6.4662 1.0766 0.8708 H 0 0 0 0 0 0 5.2936 2.8901 0.6806 C 0 0 2 0 0 0 5.6055 3.1951 1.6802 H 0 0 0 0 0 0 3.8548 2.3908 0.7897 C 0 0 0 0 0 0 2.9058 2.7446 -0.2026 C 0 0 0 0 0 0 1.5765 2.2815 -0.1354 C 0 0 0 0 0 0 1.1761 1.4497 0.9254 C 0 0 0 0 0 0 2.1112 1.0919 1.9116 C 0 0 0 0 0 0 3.4441 1.5553 1.8619 C 0 0 0 0 0 0 4.3164 1.1036 2.9616 C 0 0 0 0 0 0 3.8619 0.2915 3.9386 C 0 0 0 0 0 0 2.4815 -0.1904 3.9690 C 0 0 0 0 0 0 2.0416 -0.9412 4.8300 O 0 0 0 0 0 0 1.7013 0.2452 2.9660 N 0 0 0 0 0 0 0.7366 -0.0552 2.9455 H 0 0 0 0 0 0 -0.1028 0.9790 1.0110 O 0 0 0 0 0 0 5.4323 4.0563 -0.1160 O 0 0 0 0 0 0 8.6976 2.3384 0.6848 C 0 0 0 0 0 0 9.9623 2.9480 0.0624 C 0 0 0 0 0 0 8.4470 2.9209 2.0873 C 0 0 0 0 0 0 6.9531 -0.7198 -0.9203 H 0 0 0 0 0 0 6.2629 -0.5059 -2.5180 H 0 0 0 0 0 0 7.6578 0.4440 -2.0466 H 0 0 0 0 0 0 4.8180 0.5999 -0.9044 H 0 0 0 0 0 0 5.5196 1.8140 -1.9329 H 0 0 0 0 0 0 3.1848 3.3676 -1.0406 H 0 0 0 0 0 0 0.8735 2.5644 -0.9061 H 0 0 0 0 0 0 5.3395 1.4344 3.0074 H 0 0 0 0 0 0 4.5210 -0.0166 4.7372 H 0 0 0 0 0 0 -0.6867 1.2829 0.3318 H 0 0 0 0 0 0 4.7710 4.6830 0.1633 H 0 0 0 0 0 0 8.8671 1.2637 0.7806 H 0 0 0 0 0 0 9.8742 4.0281 -0.0671 H 0 0 0 0 0 0 10.8339 2.7701 0.6951 H 0 0 0 0 0 0 10.1860 2.5116 -0.9123 H 0 0 0 0 0 0 8.2107 3.9857 2.0514 H 0 0 0 0 0 0 7.6388 2.4100 2.6102 H 0 0 0 0 0 0 9.3338 2.8113 2.7145 H 0 0 0 0 0 0 7.5434 2.5407 -0.2226 N 0 3 0 0 0 0 7.2565 3.5166 -0.2728 H 0 0 0 0 0 0 7.8001 2.2523 -1.1542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 21 42 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC03848106 > 3_R_42_5_2_4 > 5_S_20_3_7_6 > 4.79643 > 5.19142e-05 > 1 > 3_R_42_5_2_4 > 5_S_20_3_7_6 > 3_R_42_5_2_4 > 5_S_20_3_7_6 > ZINC03848106-1232 $$$$ ZINC03848156 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1708 -3.9319 -1.1148 C 0 0 0 0 0 0 0.1914 -2.5557 -0.4310 C 0 0 0 0 0 0 -0.8721 -2.5726 0.4907 O 0 0 0 0 0 0 -0.7889 -1.8339 1.6325 C 0 0 0 0 0 0 -1.6710 -1.8580 2.4929 O 0 0 0 0 0 0 0.4610 -0.9784 1.8402 C 0 0 0 0 0 0 0.2558 0.4294 1.3040 C 0 0 0 0 0 0 1.1785 1.2937 1.1560 N 0 0 0 0 0 0 0.8433 2.5683 0.5196 C 0 0 1 0 0 0 0.0879 3.0921 1.1088 H 0 0 0 0 0 0 2.0973 3.4697 0.4435 C 0 0 0 0 0 0 2.5350 4.0888 1.7406 C 0 0 0 0 0 0 2.1064 3.8163 3.0239 C 0 0 0 0 0 0 2.8214 4.6474 3.8704 N 0 0 0 0 0 0 2.7492 4.6911 4.8748 H 0 0 0 0 0 0 3.6356 5.3702 3.1022 C 0 0 0 0 0 0 3.5168 5.0874 1.8136 N 0 0 0 0 0 0 0.2291 2.3680 -0.8878 C 0 0 0 0 0 0 0.9658 1.9151 -1.7899 O 0 0 0 0 0 0 1.6721 -1.7038 1.2443 C 0 0 0 0 0 0 2.7541 -1.6956 1.8354 O 0 0 0 0 0 0 1.4850 -2.4159 0.0994 O 0 0 0 0 0 0 -0.0591 -1.4752 -1.5065 C 0 0 0 0 0 0 -0.7968 -4.1042 -1.5874 H 0 0 0 0 0 0 0.9488 -3.9838 -1.8776 H 0 0 0 0 0 0 0.3479 -4.7174 -0.3796 H 0 0 0 0 0 0 -0.7799 0.6544 1.0276 H 0 0 0 0 0 0 0.6282 -0.8973 2.9131 H 0 0 0 0 0 0 2.9306 2.9118 0.0155 H 0 0 0 0 0 0 1.9026 4.2895 -0.2491 H 0 0 0 0 0 0 1.3717 3.1003 3.3602 H 0 0 0 0 0 0 4.3246 6.1097 3.4841 H 0 0 0 0 0 0 -0.0816 -0.4699 -1.1032 H 0 0 0 0 0 0 0.7304 -1.5014 -2.2583 H 0 0 0 0 0 0 -1.0139 -1.6489 -2.0027 H 0 0 0 0 0 0 -1.0067 2.5312 -0.9751 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 20 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03848156 > 9_S_8_18_11_10 > -10.4629 > 0.000142517 > 1 > 9_S_8_18_11_10 > 9_S_8_18_11_10 > ZINC03848156-1233 $$$$ ZINC03848156 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.0182 -4.2223 0.5277 C 0 0 0 0 0 0 1.5219 -2.8304 0.1109 C 0 0 0 0 0 0 0.1317 -2.9399 -0.0408 O 0 0 0 0 0 0 -0.6453 -1.8322 0.0642 C 0 0 0 0 0 0 -1.8455 -1.8421 -0.1951 O 0 0 0 0 0 0 0.0221 -0.5165 0.4863 C 0 0 0 0 0 0 0.1974 0.4117 -0.7001 C 0 0 0 0 0 0 0.8528 2.5576 0.4349 C 0 0 1 0 0 0 0.2332 2.2347 1.2722 H 0 0 0 0 0 0 2.3322 2.8030 0.8316 C 0 0 0 0 0 0 2.5263 3.5779 2.1217 C 0 0 0 0 0 0 3.2822 3.3251 3.2530 C 0 0 0 0 0 0 3.1036 4.4008 4.1173 N 0 0 0 0 0 0 3.5178 4.5193 5.0340 H 0 0 0 0 0 0 2.2686 5.2541 3.5216 C 0 0 0 0 0 0 0.2707 3.8200 -0.2277 C 0 0 0 0 0 0 -0.0002 3.6872 -1.4482 O 0 0 0 0 0 0 1.2872 -0.7869 1.3171 C 0 0 0 0 0 0 1.6595 0.0444 2.1481 O 0 0 0 0 0 0 1.9640 -1.9423 1.1023 O 0 0 0 0 0 0 2.1637 -2.4463 -1.2443 C 0 0 0 0 0 0 1.7397 -4.9656 -0.2212 H 0 0 0 0 0 0 3.1041 -4.2253 0.6340 H 0 0 0 0 0 0 1.5755 -4.5113 1.4820 H 0 0 0 0 0 0 -0.1808 0.0829 -1.6662 H 0 0 0 0 0 0 -0.6889 -0.0393 1.1613 H 0 0 0 0 0 0 2.8714 1.8615 0.9137 H 0 0 0 0 0 0 2.8396 3.3532 0.0365 H 0 0 0 0 0 0 3.9225 2.4925 3.5131 H 0 0 0 0 0 0 1.9054 6.1780 3.9555 H 0 0 0 0 0 0 1.8788 -1.4574 -1.5881 H 0 0 0 0 0 0 3.2513 -2.4700 -1.1571 H 0 0 0 0 0 0 1.8735 -3.1695 -2.0086 H 0 0 0 0 0 0 0.1915 4.8583 0.4591 O 0 5 0 0 0 0 0.6929 1.6148 -0.6738 N 0 3 0 0 0 0 0.3727 2.3514 -1.3892 H 0 0 0 0 0 0 1.9162 4.8010 2.3258 N 0 3 0 0 0 0 1.1937 5.1715 1.6515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 35 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 8 35 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 37 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 37 2 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 M CHG 3 34 -1 35 1 37 1 M END > ZINC03848156 > 8_S_35_16_10_9 > -20.4419 > 6.51036e-05 > 1 > 8_S_35_16_10_9 > 8_S_35_16_10_9 > ZINC03848156-1234 $$$$ ZINC03848156 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.9790 -3.9284 0.0896 C 0 0 0 0 0 0 1.4245 -2.5003 0.1941 C 0 0 0 0 0 0 0.0886 -2.6245 0.6024 O 0 0 0 0 0 0 -0.5352 -1.5574 1.1635 C 0 0 0 0 0 0 -1.7541 -1.5180 1.3267 O 0 0 0 0 0 0 0.3297 -0.3866 1.6417 C 0 0 0 0 0 0 0.0220 0.8991 0.9182 C 0 0 0 0 0 0 0.8899 2.7176 -0.5471 C 0 0 1 0 0 0 0.2279 2.8517 -1.4026 H 0 0 0 0 0 0 0.7213 3.8334 0.5137 C 0 0 0 0 0 0 1.6910 3.7654 1.6643 C 0 0 0 0 0 0 2.9755 4.2489 1.7596 C 0 0 0 0 0 0 3.4451 3.8619 3.0032 N 0 0 0 0 0 0 4.3734 4.0202 3.3687 H 0 0 0 0 0 0 2.4634 3.1828 3.5969 C 0 0 0 0 0 0 1.3702 3.0901 2.8487 N 0 0 0 0 0 0 2.3403 2.5567 -1.0434 C 0 0 0 0 0 0 2.8003 1.3786 -0.9707 O 0 0 0 0 0 0 1.8154 -0.7543 1.7759 C 0 0 0 0 0 0 2.5366 -0.1102 2.5345 O 0 0 0 0 0 0 2.2760 -1.8194 1.0746 O 0 0 0 0 0 0 1.4746 -1.8330 -1.2004 C 0 0 0 0 0 0 1.3812 -4.5195 -0.6056 H 0 0 0 0 0 0 3.0103 -3.9077 -0.2662 H 0 0 0 0 0 0 1.9579 -4.4133 1.0664 H 0 0 0 0 0 0 -0.8134 1.5002 1.2523 H 0 0 0 0 0 0 0.0195 -0.2146 2.6726 H 0 0 0 0 0 0 0.8874 4.7914 0.0190 H 0 0 0 0 0 0 -0.2972 3.8726 0.8972 H 0 0 0 0 0 0 3.5718 4.7759 1.0248 H 0 0 0 0 0 0 2.5524 2.7417 4.5799 H 0 0 0 0 0 0 0.9766 -0.8710 -1.2266 H 0 0 0 0 0 0 2.5116 -1.6923 -1.5121 H 0 0 0 0 0 0 0.9831 -2.4726 -1.9348 H 0 0 0 0 0 0 2.9570 3.5765 -1.3795 O 0 5 0 0 0 0 0.7225 1.3660 -0.0641 N 0 3 0 0 0 0 1.7067 1.0402 -0.3818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 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 19 1 0 0 0 6 27 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 36 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 17 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03848156 > 8_S_36_17_10_9 > -97.6909 > 9.61517e-05 > 1 > 8_S_36_17_10_9 > 8_S_36_17_10_9 > ZINC03848156-1235 $$$$ ZINC03848812 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.9883 5.6293 0.4326 C 0 0 0 0 0 0 -2.0810 6.1079 -0.7111 C 0 0 0 0 0 0 -0.7714 6.5725 -0.2270 N 0 0 0 0 0 0 -0.6821 8.0304 -0.0521 C 0 0 0 0 0 0 -0.2116 8.7290 -1.3374 C 0 0 0 0 0 0 0.3015 5.7771 0.0298 C 0 0 0 0 0 0 1.3936 6.2458 0.3545 O 0 0 0 0 0 0 0.1866 4.2510 -0.0476 C 0 0 0 0 0 0 -0.0367 3.4825 1.5863 S 0 0 0 0 0 0 -0.0012 1.8007 1.0892 C 0 0 0 0 0 0 -0.0834 1.3569 -0.1744 N 0 0 0 0 0 0 0.1808 0.8989 2.9926 H 0 0 0 0 0 0 -0.0168 -0.0254 -0.0318 C 0 0 0 0 0 0 0.0969 -0.3652 1.2758 C 0 0 0 0 0 0 0.1043 0.8096 1.9914 N 0 0 0 0 0 0 0.1883 -1.7398 1.7406 C 0 0 0 0 0 0 0.1484 -2.6266 0.7218 N 0 0 0 0 0 0 0.0293 -2.2427 -0.6370 C 0 0 0 0 0 0 -0.0539 -1.0032 -1.0386 N 0 0 0 0 0 0 0.0086 -3.3105 -1.5051 N 0 0 0 0 0 0 0.2889 -2.0400 2.9279 O 0 0 0 0 0 0 -3.9733 5.3547 0.0547 H 0 0 0 0 0 0 -2.5797 4.7550 0.9376 H 0 0 0 0 0 0 -3.1280 6.4106 1.1804 H 0 0 0 0 0 0 -2.5846 6.9239 -1.2314 H 0 0 0 0 0 0 -1.9757 5.3379 -1.4745 H 0 0 0 0 0 0 -1.6518 8.4283 0.2497 H 0 0 0 0 0 0 -0.0084 8.2804 0.7702 H 0 0 0 0 0 0 0.7835 8.3889 -1.6272 H 0 0 0 0 0 0 -0.8883 8.5364 -2.1701 H 0 0 0 0 0 0 -0.1603 9.8085 -1.1941 H 0 0 0 0 0 0 1.1151 3.8715 -0.4751 H 0 0 0 0 0 0 -0.6020 3.9190 -0.7172 H 0 0 0 0 0 0 0.0734 -4.2846 -1.2588 H 0 0 0 0 0 0 -0.0704 -3.1575 -2.5003 H 0 0 0 0 0 0 0.2086 -3.5954 0.9805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 13 1 0 0 0 12 15 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 2 0 0 0 17 36 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03848812 > -45.6441 > 0.000143794 > 1 > ZINC03848812-1236 $$$$ ZINC03848878 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 9.5538 6.8817 -1.5297 C 0 0 0 0 0 0 8.7558 6.8404 -2.6771 C 0 0 0 0 0 0 7.4958 6.4115 -2.6588 N 0 0 0 0 0 0 7.0300 6.0202 -1.4795 C 0 0 0 0 0 0 7.6803 6.0096 -0.3235 N 0 0 0 0 0 0 8.9455 6.4411 -0.3463 C 0 0 0 0 0 0 9.6403 6.4432 0.8239 O 0 0 0 0 0 0 5.3459 5.4500 -1.4870 S 0 0 0 0 0 0 5.0706 5.1097 0.2841 C 0 0 0 0 0 0 3.6698 4.6086 0.6236 C 0 0 0 0 0 0 3.3394 4.4625 1.7980 O 0 0 0 0 0 0 2.8444 4.3311 -0.3918 N 0 0 0 0 0 0 1.5085 3.7698 -0.2548 C 0 0 0 0 0 0 1.5805 2.2376 -0.2212 C 0 0 1 0 0 0 2.2284 1.8998 0.5908 H 0 0 0 0 0 0 0.2241 1.5438 -0.1226 C 0 0 0 0 0 0 0.4581 0.1985 -0.7978 C 0 0 0 0 0 0 1.8173 0.3525 -1.4859 C 0 0 0 0 0 0 2.0808 1.7471 -1.4549 O 0 0 0 0 0 0 9.2216 7.2332 -3.8624 N 0 0 0 0 0 0 10.5731 7.2323 -1.5616 H 0 0 0 0 0 0 10.5218 6.7614 0.7329 H 0 0 0 0 0 0 5.2583 6.0192 0.8554 H 0 0 0 0 0 0 5.7911 4.3646 0.6223 H 0 0 0 0 0 0 3.2176 4.4332 -1.3254 H 0 0 0 0 0 0 0.9028 4.1024 -1.0979 H 0 0 0 0 0 0 1.0256 4.1480 0.6483 H 0 0 0 0 0 0 -0.5285 2.1044 -0.6784 H 0 0 0 0 0 0 -0.1195 1.4503 0.9080 H 0 0 0 0 0 0 0.4801 -0.6200 -0.0775 H 0 0 0 0 0 0 -0.3309 -0.0115 -1.5207 H 0 0 0 0 0 0 2.5939 -0.1719 -0.9267 H 0 0 0 0 0 0 1.8182 -0.0285 -2.5076 H 0 0 0 0 0 0 10.1599 7.5687 -4.0049 H 0 0 0 0 0 0 8.6152 7.1818 -4.6674 H 0 0 0 0 0 0 1 21 1 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03848878 > 14_R_19_13_16_15 > -159.759 > 0.000145545 > 1 > 14_R_19_13_16_15 > 14_R_19_13_16_15 > ZINC03848878-1237 $$$$ ZINC03848883 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4714 5.4949 9.9936 C 0 0 0 0 0 0 -2.3145 4.3989 9.7861 C 0 0 0 0 0 0 -2.6542 3.9760 8.5705 N 0 0 0 0 0 0 -2.1445 4.6574 7.5524 C 0 0 0 0 0 0 -1.3373 5.7082 7.6141 N 0 0 0 0 0 0 -0.9987 6.1297 8.8368 C 0 0 0 0 0 0 -0.1718 7.2063 8.9346 O 0 0 0 0 0 0 -2.6133 4.0674 5.9419 S 0 0 0 0 0 0 -1.8082 5.2944 4.8579 C 0 0 0 0 0 0 -2.0421 5.0734 3.3663 C 0 0 0 0 0 0 -1.6465 5.9063 2.5542 O 0 0 0 0 0 0 -2.6708 3.9530 2.9936 N 0 0 0 0 0 0 -2.9045 3.5432 1.6167 C 0 0 0 0 0 0 -1.7026 2.7476 1.0912 C 0 0 2 0 0 0 -0.7860 3.3366 1.1704 H 0 0 0 0 0 0 -1.8629 2.2306 -0.3363 C 0 0 0 0 0 0 -0.9937 0.9800 -0.3659 C 0 0 0 0 0 0 -0.6581 0.7182 1.1051 C 0 0 0 0 0 0 -1.5533 1.5465 1.8316 O 0 0 0 0 0 0 -2.8278 3.7134 10.8072 N 0 0 0 0 0 0 -1.2061 5.8250 10.9854 H 0 0 0 0 0 0 0.0214 7.4477 9.8239 H 0 0 0 0 0 0 -0.7334 5.2834 5.0403 H 0 0 0 0 0 0 -2.1671 6.2905 5.1185 H 0 0 0 0 0 0 -2.9161 3.3012 3.7259 H 0 0 0 0 0 0 -3.0901 4.4139 0.9848 H 0 0 0 0 0 0 -3.8070 2.9327 1.5834 H 0 0 0 0 0 0 -1.5702 2.9718 -1.0806 H 0 0 0 0 0 0 -2.9017 1.9568 -0.5247 H 0 0 0 0 0 0 -0.0844 1.1300 -0.9490 H 0 0 0 0 0 0 -1.5388 0.1429 -0.8033 H 0 0 0 0 0 0 -0.7728 -0.3297 1.3836 H 0 0 0 0 0 0 0.3676 1.0185 1.3255 H 0 0 0 0 0 0 -2.6375 3.9312 11.7714 H 0 0 0 0 0 0 -3.4272 2.9248 10.6145 H 0 0 0 0 0 0 1 21 1 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03848883 > 14_S_19_13_16_15 > -159.759 > 0.000127018 > 1 > 14_S_19_13_16_15 > 14_S_19_13_16_15 > ZINC03848883-1238 $$$$ ZINC03849511 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.8375 1.1530 -0.0473 C 0 0 0 0 0 0 -1.0616 1.6115 1.3822 C 0 0 0 0 0 0 -1.2671 0.8361 2.4733 C 0 0 0 0 0 0 -1.2890 -0.7108 2.4074 C 0 0 2 0 0 0 -0.4714 -0.9692 1.7350 H 0 0 0 0 0 0 -2.5501 -1.3442 1.7794 C 0 0 0 0 0 0 -3.3034 -0.6820 1.0688 O 0 0 0 0 0 0 -2.7941 -2.6416 1.9717 N 0 0 0 0 0 0 -2.1724 -3.4359 2.8535 C 0 0 0 0 0 0 -2.4480 -4.6335 2.8637 O 0 0 0 0 0 0 -1.3004 -2.8647 3.7326 N 0 0 0 0 0 0 -0.9433 -1.5520 3.6680 C 0 0 0 0 0 0 -0.3055 -1.0063 4.5758 O 0 0 0 0 0 0 -0.7430 -3.7045 4.8157 C 0 0 0 0 0 0 0.5410 -4.3896 4.3835 C 0 0 0 0 0 0 1.7390 -4.1675 4.9436 C 0 0 0 0 0 0 -1.4388 1.3983 3.7394 N 0 0 0 0 0 0 -1.3933 2.7831 3.9849 N 0 0 0 0 0 0 -2.4701 3.5651 4.1077 C 0 0 0 0 0 0 -2.4188 4.7296 4.4601 O 0 0 0 0 0 0 -3.6065 2.9687 3.8010 N 0 0 0 0 0 0 -0.8762 0.0737 -0.1766 H 0 0 0 0 0 0 0.1337 1.5010 -0.3992 H 0 0 0 0 0 0 -1.6033 1.5872 -0.6905 H 0 0 0 0 0 0 -1.0459 2.6871 1.4879 H 0 0 0 0 0 0 -3.5343 -3.0574 1.4289 H 0 0 0 0 0 0 -0.5633 -3.1296 5.7263 H 0 0 0 0 0 0 -1.4513 -4.4752 5.1266 H 0 0 0 0 0 0 0.4586 -5.1031 3.5744 H 0 0 0 0 0 0 2.6209 -4.6880 4.5991 H 0 0 0 0 0 0 1.8582 -3.4620 5.7538 H 0 0 0 0 0 0 -1.3272 0.8025 4.5575 H 0 0 0 0 0 0 -0.4806 3.1655 4.1939 H 0 0 0 0 0 0 -3.5570 2.0337 3.4346 H 0 0 0 0 0 0 -4.4551 3.5053 3.8437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03849511 > 4_R_12_6_3_5 > -72.9111 > 0.000100323 > 1 > 4_R_12_6_3_5 > 4_R_12_6_3_5 > ZINC03849511-1239 $$$$ ZINC03849514 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.0771 1.4785 0.7264 C 0 0 0 0 0 0 -0.8505 2.3635 0.6004 C 0 0 0 0 0 0 0.4209 1.9763 0.3446 C 0 0 0 0 0 0 0.8182 0.5040 0.0954 C 0 0 1 0 0 0 -0.0194 0.0733 -0.4514 H 0 0 0 0 0 0 1.9921 0.2227 -0.8649 C 0 0 0 0 0 0 2.2447 1.0153 -1.7753 O 0 0 0 0 0 0 2.7231 -0.8818 -0.7228 N 0 0 0 0 0 0 2.6461 -1.7569 0.2880 C 0 0 0 0 0 0 3.3745 -2.7462 0.2576 O 0 0 0 0 0 0 1.7971 -1.4880 1.3192 N 0 0 0 0 0 0 0.9783 -0.3993 1.3465 C 0 0 0 0 0 0 0.3078 -0.1203 2.3447 O 0 0 0 0 0 0 1.8038 -2.3995 2.4853 C 0 0 0 0 0 0 2.8888 -2.0314 3.4824 C 0 0 0 0 0 0 2.6503 -1.6074 4.7320 C 0 0 0 0 0 0 1.4524 2.9103 0.2281 N 0 0 0 0 0 0 1.2098 4.2659 -0.0185 N 0 0 0 0 0 0 1.4548 4.8556 -1.1935 C 0 0 0 0 0 0 1.3628 6.0571 -1.3682 O 0 0 0 0 0 0 1.8143 4.0327 -2.1662 N 0 0 0 0 0 0 -2.7839 1.7065 -0.0715 H 0 0 0 0 0 0 -1.8573 0.4136 0.6948 H 0 0 0 0 0 0 -2.5690 1.6780 1.6787 H 0 0 0 0 0 0 -1.0675 3.4134 0.7365 H 0 0 0 0 0 0 3.4210 -1.0715 -1.4246 H 0 0 0 0 0 0 0.8347 -2.4181 2.9884 H 0 0 0 0 0 0 1.9608 -3.4349 2.1766 H 0 0 0 0 0 0 3.9111 -2.1308 3.1434 H 0 0 0 0 0 0 1.6411 -1.4950 5.1027 H 0 0 0 0 0 0 3.4607 -1.3635 5.4035 H 0 0 0 0 0 0 2.3683 2.6043 -0.0798 H 0 0 0 0 0 0 0.9384 4.8254 0.7786 H 0 0 0 0 0 0 1.8067 3.0310 -2.0312 H 0 0 0 0 0 0 1.9953 4.4434 -3.0657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03849514 > 4_S_12_6_3_5 > -74.4967 > 7.31301e-05 > 1 > 4_S_12_6_3_5 > 4_S_12_6_3_5 > ZINC03849514-1240 $$$$ ZINC03850176 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.1904 -1.0749 4.3889 C 0 0 0 0 0 0 2.0726 -0.3248 4.9630 N 0 0 0 0 0 0 1.1476 0.3226 4.1003 C 0 0 0 0 0 0 0.1195 1.0137 4.6499 C 0 0 0 0 0 0 -0.0784 1.1009 6.0956 C 0 0 0 0 0 0 -1.0235 1.6926 6.6104 O 0 0 0 0 0 0 0.8656 0.4567 6.8067 N 0 0 0 0 0 0 0.7786 0.4913 7.8080 H 0 0 0 0 0 0 1.9239 -0.2448 6.3223 C 0 0 0 0 0 0 2.7032 -0.7827 7.1066 O 0 0 0 0 0 0 -0.6280 1.5550 3.6063 N 0 0 0 0 0 0 0.0079 1.1175 2.4944 C 0 0 0 0 0 0 1.0903 0.3719 2.7121 N 0 0 0 0 0 0 -0.4679 1.4320 1.2338 N 0 0 0 0 0 0 0.0370 1.0822 -0.0807 C 0 0 0 0 0 0 -0.8728 1.5975 -1.2041 C 0 0 0 0 0 0 -0.3438 1.2290 -2.5960 C 0 0 0 0 0 0 -1.2298 1.7297 -3.5753 O 0 0 0 0 0 0 -1.8234 2.3846 3.6820 C 0 0 0 0 0 0 -3.0971 1.5316 3.7343 C 0 0 0 0 0 0 -4.2209 2.3679 3.5578 O 0 0 0 0 0 0 4.1406 -0.6553 4.7213 H 0 0 0 0 0 0 3.1514 -2.1180 4.7049 H 0 0 0 0 0 0 3.1859 -1.0595 3.2989 H 0 0 0 0 0 0 -1.2945 2.0112 1.2212 H 0 0 0 0 0 0 0.1337 -0.0030 -0.1379 H 0 0 0 0 0 0 1.0421 1.4929 -0.1868 H 0 0 0 0 0 0 -1.8762 1.1867 -1.0821 H 0 0 0 0 0 0 -0.9679 2.6821 -1.1331 H 0 0 0 0 0 0 0.6495 1.6522 -2.7537 H 0 0 0 0 0 0 -0.2602 0.1461 -2.7011 H 0 0 0 0 0 0 -0.9012 1.5071 -4.4345 H 0 0 0 0 0 0 -1.7604 3.0388 4.5516 H 0 0 0 0 0 0 -1.8454 3.0491 2.8180 H 0 0 0 0 0 0 -3.0917 0.7752 2.9477 H 0 0 0 0 0 0 -3.1672 1.0102 4.6905 H 0 0 0 0 0 0 -5.0087 1.8624 3.6994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03850176 > -39.6774 > 7.32862e-05 > 1 > ZINC03850176-1241 $$$$ ZINC03850176 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.2088 -1.0547 4.3043 C 0 0 0 0 0 0 2.0917 -0.3225 4.9104 N 0 0 0 0 0 0 1.1243 0.3322 4.1024 C 0 0 0 0 0 0 0.0969 1.0106 4.6567 C 0 0 0 0 0 0 -0.0377 1.0621 6.1430 C 0 0 0 0 0 0 -0.9668 1.6339 6.6997 O 0 0 0 0 0 0 0.9406 0.4160 6.8026 N 0 0 0 0 0 0 0.8876 0.4347 7.8097 H 0 0 0 0 0 0 1.9866 -0.2638 6.2736 C 0 0 0 0 0 0 2.7999 -0.8046 7.0108 O 0 0 0 0 0 0 -0.6642 1.5450 3.6475 N 0 0 0 0 0 0 -0.1008 1.1671 2.4823 C 0 0 0 0 0 0 -0.5638 1.4707 1.2700 N 0 0 0 0 0 0 0.0155 1.0893 -0.0112 C 0 0 0 0 0 0 -0.8623 1.5597 -1.1792 C 0 0 0 0 0 0 -0.2895 1.1869 -2.5544 C 0 0 0 0 0 0 -1.1800 1.6514 -3.5437 O 0 0 0 0 0 0 -1.8705 2.3859 3.7387 C 0 0 0 0 0 0 -3.1653 1.5636 3.6791 C 0 0 0 0 0 0 -4.2299 2.4615 3.4828 O 0 0 0 0 0 0 4.1625 -0.6242 4.6171 H 0 0 0 0 0 0 3.2012 -2.0988 4.6244 H 0 0 0 0 0 0 3.1873 -1.0469 3.2153 H 0 0 0 0 0 0 -1.3988 2.0443 1.1862 H 0 0 0 0 0 0 0.1279 0.0048 -0.0556 H 0 0 0 0 0 0 1.0113 1.5262 -0.1045 H 0 0 0 0 0 0 -1.8612 1.1295 -1.0855 H 0 0 0 0 0 0 -0.9890 2.6431 -1.1337 H 0 0 0 0 0 0 0.6906 1.6421 -2.7053 H 0 0 0 0 0 0 -0.1738 0.1062 -2.6501 H 0 0 0 0 0 0 -0.8408 1.4469 -4.4046 H 0 0 0 0 0 0 -1.8307 2.9733 4.6569 H 0 0 0 0 0 0 -1.8410 3.1133 2.9251 H 0 0 0 0 0 0 -3.1508 0.8510 2.8529 H 0 0 0 0 0 0 -3.3150 1.0027 4.6034 H 0 0 0 0 0 0 -5.0570 2.0025 3.5470 H 0 0 0 0 0 0 0.9954 0.4309 2.7419 N 0 3 0 0 0 0 1.6013 0.0330 2.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03850176 > -14.3117 > 8.99616e-05 > 1 > ZINC03850176-1242 $$$$ ZINC03850716 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 1.6443 6.1820 0.8594 C 0 0 0 0 0 0 1.0149 4.7995 0.9376 C 0 0 0 0 0 0 -0.0487 4.6388 1.5306 O 0 0 0 0 0 0 1.6584 3.8126 0.3100 N 0 0 0 0 0 0 1.4111 2.3730 0.3575 C 0 0 1 0 0 0 1.7431 2.0862 1.3576 H 0 0 0 0 0 0 -0.0546 1.8485 0.1975 C 0 0 2 0 0 0 -0.6503 2.2495 1.0172 H 0 0 0 0 0 0 0.0043 0.3227 0.4816 C 0 0 0 0 0 0 1.0057 -0.4427 -0.4170 C 0 0 1 0 0 0 2.4158 0.1865 -0.3942 C 0 0 0 0 0 0 2.3587 1.6949 -0.6528 C 0 0 2 0 0 0 2.0111 1.8652 -1.6722 H 0 0 0 0 0 0 3.6590 2.2630 -0.5567 O 0 0 0 0 0 0 1.1124 -1.9147 0.0116 C 0 0 0 0 0 0 1.4530 -2.1756 1.1811 O 0 0 0 0 0 0 0.5197 -0.5131 -1.7341 O 0 0 0 0 0 0 -0.7905 2.2489 -1.1290 C 0 0 1 0 0 0 -0.1826 2.0198 -2.0035 H 0 0 0 0 0 0 -2.2020 1.6201 -1.3301 C 0 0 1 0 0 0 -2.7499 1.6473 -0.3866 H 0 0 0 0 0 0 -3.0492 2.3080 -2.4236 C 0 0 0 0 0 0 -4.1671 1.4772 -2.6563 O 0 0 0 0 0 0 -2.1120 0.2695 -1.7615 O 0 0 0 0 0 0 -0.9734 3.6516 -1.1089 O 0 0 0 0 0 0 1.6548 6.5343 -0.1719 H 0 0 0 0 0 0 1.0754 6.8930 1.4589 H 0 0 0 0 0 0 2.6670 6.1579 1.2352 H 0 0 0 0 0 0 2.5344 4.0175 -0.1537 H 0 0 0 0 0 0 0.3188 0.1873 1.5184 H 0 0 0 0 0 0 -0.9808 -0.1408 0.4512 H 0 0 0 0 0 0 2.8713 0.0054 0.5817 H 0 0 0 0 0 0 3.0544 -0.3124 -1.1241 H 0 0 0 0 0 0 4.2425 1.7140 -1.0603 H 0 0 0 0 0 0 0.5516 -1.4939 -1.7838 H 0 0 0 0 0 0 -3.3726 3.3054 -2.1236 H 0 0 0 0 0 0 -2.4747 2.4077 -3.3455 H 0 0 0 0 0 0 -3.7951 0.6098 -2.4936 H 0 0 0 0 0 0 -1.1867 -0.0013 -1.7252 H 0 0 0 0 0 0 -0.8796 3.9427 -0.2053 H 0 0 0 0 0 0 0.8598 -2.7338 -0.9056 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03850716 > 5_S_4_12_7_6 > 7_S_18_5_9_8 > 10_R_17_15_11_9 > 12_S_14_5_11_13 > 18_S_25_20_7_19 > 20_R_24_18_22_21 > -34.8907 > 0.000101145 > 1 > 5_S_4_12_7_6 > 7_S_18_5_9_8 > 10_R_17_15_11_9 > 12_S_14_5_11_13 > 18_S_25_20_7_19 > 20_R_24_18_22_21 > 5_S_4_12_7_6 > 7_S_18_5_9_8 > 10_R_17_15_11_9 > 12_S_14_5_11_13 > 18_S_25_20_7_19 > 20_R_24_18_22_21 > ZINC03850716-1243 $$$$ ZINC03850846 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.7429 -0.5904 -0.1698 C 0 0 0 0 0 0 2.4381 0.0725 -0.1732 N 0 0 0 0 0 0 1.2555 -0.7101 -0.0845 C 0 0 0 0 0 0 0.0568 -0.0781 -0.0886 C 0 0 0 0 0 0 -0.0606 1.3761 -0.1898 C 0 0 0 0 0 0 -1.1395 1.9637 -0.2114 O 0 0 0 0 0 0 1.1264 2.0062 -0.2643 N 0 0 0 0 0 0 1.1020 3.0092 -0.3335 H 0 0 0 0 0 0 2.3607 1.4374 -0.2608 C 0 0 0 0 0 0 3.3569 2.1538 -0.3366 O 0 0 0 0 0 0 -0.9331 -1.0533 0.0093 N 0 0 0 0 0 0 -0.2376 -2.2147 0.0529 C 0 0 0 0 0 0 1.0891 -2.0874 0.0033 N 0 0 0 0 0 0 -0.8868 -3.4371 0.1316 N 0 0 0 0 0 0 -0.2421 -4.6835 0.1257 N 0 0 0 0 0 0 -2.3774 -0.8629 0.0437 C 0 0 0 0 0 0 -2.9623 -0.7217 -1.3692 C 0 0 0 0 0 0 -4.4638 -0.5202 -1.3383 C 0 0 0 0 0 0 -5.3364 -1.5929 -1.6108 C 0 0 0 0 0 0 -6.7314 -1.3996 -1.5736 C 0 0 0 0 0 0 -7.2722 -0.1272 -1.2616 C 0 0 0 0 0 0 -6.3898 0.9373 -0.9908 C 0 0 0 0 0 0 -4.9955 0.7471 -1.0283 C 0 0 0 0 0 0 -8.6203 0.1504 -1.2021 O 0 0 0 0 0 0 -9.5336 -0.8992 -1.4848 C 0 0 0 0 0 0 4.2846 -0.3687 -1.0901 H 0 0 0 0 0 0 4.3452 -0.2416 0.6700 H 0 0 0 0 0 0 3.6596 -1.6742 -0.0883 H 0 0 0 0 0 0 -1.8970 -3.4343 0.1476 H 0 0 0 0 0 0 0.5967 -4.6002 -0.4498 H 0 0 0 0 0 0 0.0721 -4.8971 1.0713 H 0 0 0 0 0 0 -2.8433 -1.6979 0.5667 H 0 0 0 0 0 0 -2.6028 0.0201 0.6423 H 0 0 0 0 0 0 -2.5086 0.1278 -1.8818 H 0 0 0 0 0 0 -2.7235 -1.6018 -1.9678 H 0 0 0 0 0 0 -4.9436 -2.5699 -1.8521 H 0 0 0 0 0 0 -7.3663 -2.2449 -1.7892 H 0 0 0 0 0 0 -6.7905 1.9117 -0.7523 H 0 0 0 0 0 0 -4.3366 1.5780 -0.8166 H 0 0 0 0 0 0 -10.5525 -0.5209 -1.4030 H 0 0 0 0 0 0 -9.4035 -1.2784 -2.4993 H 0 0 0 0 0 0 -9.4291 -1.7205 -0.7746 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 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03850846 > -29.332 > 0.000116968 > 1 > ZINC03850846-1244 $$$$ ZINC03850846 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.7873 -0.5033 -0.0757 C 0 0 0 0 0 0 2.4699 0.1415 -0.0919 N 0 0 0 0 0 0 1.2802 -0.6324 -0.0464 C 0 0 0 0 0 0 0.0644 -0.0442 -0.0590 C 0 0 0 0 0 0 -0.0351 1.4439 -0.1307 C 0 0 0 0 0 0 -1.1120 2.0280 -0.1609 O 0 0 0 0 0 0 1.1552 2.0698 -0.1652 N 0 0 0 0 0 0 1.1300 3.0771 -0.2112 H 0 0 0 0 0 0 2.3878 1.5062 -0.1489 C 0 0 0 0 0 0 3.3842 2.2156 -0.1864 O 0 0 0 0 0 0 -0.8962 -1.0241 -0.0049 N 0 0 0 0 0 0 -0.2465 -2.2051 0.0320 C 0 0 0 0 0 0 -0.7899 -3.4202 0.0766 N 0 0 0 0 0 0 -0.0511 -4.6224 0.1081 N 0 0 0 0 0 0 -2.3619 -0.8730 0.0115 C 0 0 0 0 0 0 -2.9428 -0.7037 -1.4006 C 0 0 0 0 0 0 -4.4449 -0.5172 -1.3639 C 0 0 0 0 0 0 -5.3088 -1.5872 -1.6748 C 0 0 0 0 0 0 -6.7055 -1.4070 -1.6314 C 0 0 0 0 0 0 -7.2567 -0.1512 -1.2746 C 0 0 0 0 0 0 -6.3838 0.9103 -0.9663 C 0 0 0 0 0 0 -4.9881 0.7341 -1.0103 C 0 0 0 0 0 0 -8.6063 0.1138 -1.2050 O 0 0 0 0 0 0 -9.5141 -0.9247 -1.5429 C 0 0 0 0 0 0 4.3531 -0.2409 -0.9722 H 0 0 0 0 0 0 4.3672 -0.1678 0.7867 H 0 0 0 0 0 0 3.7325 -1.5903 -0.0301 H 0 0 0 0 0 0 -1.8024 -3.5144 0.0956 H 0 0 0 0 0 0 -0.2731 -5.1476 0.9566 H 0 0 0 0 0 0 -0.3037 -5.2101 -0.6891 H 0 0 0 0 0 0 -2.8095 -1.7338 0.5103 H 0 0 0 0 0 0 -2.6080 -0.0087 0.6307 H 0 0 0 0 0 0 -2.5036 0.1647 -1.8939 H 0 0 0 0 0 0 -2.7005 -1.5667 -2.0224 H 0 0 0 0 0 0 -4.9124 -2.5527 -1.9525 H 0 0 0 0 0 0 -7.3359 -2.2477 -1.8776 H 0 0 0 0 0 0 -6.7957 1.8718 -0.6951 H 0 0 0 0 0 0 -4.3416 1.5665 -0.7706 H 0 0 0 0 0 0 -10.5349 -0.5533 -1.4528 H 0 0 0 0 0 0 -9.3746 -1.2573 -2.5724 H 0 0 0 0 0 0 -9.4134 -1.7771 -0.8698 H 0 0 0 0 0 0 1.0777 -1.9846 0.0096 N 0 3 0 0 0 0 1.7614 -2.7306 0.0306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 42 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03850846 > -9.48814 > 5.00129e-05 > 1 > ZINC03850846-1245 $$$$ ZINC03852172 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -1.4169 8.1734 0.3637 C 0 0 0 0 0 0 -1.4222 6.6704 0.5814 C 0 0 0 0 0 0 -0.1972 5.9923 0.7645 C 0 0 0 0 0 0 -0.1766 4.6006 0.9858 C 0 0 0 0 0 0 -1.3732 3.8548 1.0126 C 0 0 0 0 0 0 -2.5881 4.5403 0.8130 C 0 0 0 0 0 0 -2.6312 5.9307 0.6133 C 0 0 0 0 0 0 -4.2332 6.7582 0.4401 S 0 0 0 0 0 0 -4.3700 7.7059 1.5574 O 0 0 0 0 0 0 -4.3404 7.2434 -0.9452 O 0 0 0 0 0 0 -5.4505 5.5410 0.6508 N 0 0 0 0 0 0 -5.7411 4.9571 1.9733 C 0 0 0 0 0 0 -6.7233 5.8342 2.7612 C 0 0 0 0 0 0 -8.0380 5.7182 2.2453 O 0 0 0 0 0 0 -6.2080 4.9999 -0.4888 C 0 0 0 0 0 0 -5.3850 4.0186 -1.3419 C 0 0 0 0 0 0 -5.7337 2.6815 -1.0525 O 0 0 0 0 0 0 -1.3063 2.4045 1.2940 C 0 0 0 0 0 0 -2.2713 1.5654 1.7320 C 0 0 0 0 0 0 -3.7405 1.8633 2.1108 C 0 0 0 0 0 0 -3.9497 2.1861 3.2973 O 0 0 0 0 0 0 -1.9437 8.4302 -0.5558 H 0 0 0 0 0 0 -1.9085 8.6794 1.1951 H 0 0 0 0 0 0 -0.4019 8.5622 0.2865 H 0 0 0 0 0 0 0.7351 6.5368 0.7514 H 0 0 0 0 0 0 0.7676 4.1013 1.1463 H 0 0 0 0 0 0 -3.5122 4.0017 0.8048 H 0 0 0 0 0 0 -6.1117 3.9348 1.8755 H 0 0 0 0 0 0 -4.8106 4.8785 2.5370 H 0 0 0 0 0 0 -6.7352 5.5074 3.8018 H 0 0 0 0 0 0 -6.4155 6.8791 2.7638 H 0 0 0 0 0 0 -8.5879 6.3323 2.7024 H 0 0 0 0 0 0 -7.1415 4.5464 -0.1517 H 0 0 0 0 0 0 -6.5073 5.8434 -1.1111 H 0 0 0 0 0 0 -5.6337 4.1803 -2.3907 H 0 0 0 0 0 0 -4.3107 4.1715 -1.2666 H 0 0 0 0 0 0 -5.3271 2.4131 -0.2068 H 0 0 0 0 0 0 -0.3453 1.9527 1.1055 H 0 0 0 0 0 0 -1.9968 0.5306 1.8521 H 0 0 0 0 0 0 -4.5595 1.8381 1.1653 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 15 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 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03852172 > -32.4989 > 7.36118e-05 > 1 > ZINC03852172-1246 $$$$ ZINC03852310 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -5.9261 -2.3906 6.6739 C 0 0 0 0 0 0 -5.3345 -1.4021 5.6802 C 0 0 0 0 0 0 -5.0829 -1.7687 4.5335 O 0 0 0 0 0 0 -5.1029 -0.1738 6.1476 N 0 0 0 0 0 0 -4.8506 1.1048 5.4908 C 0 0 2 0 0 0 -5.4409 1.1914 4.0581 C 0 0 0 0 0 0 -3.3264 1.4002 5.5491 C 0 0 0 0 0 0 -2.8163 2.4893 4.6108 C 0 0 0 0 0 0 -3.0779 3.8465 4.8838 C 0 0 0 0 0 0 -2.6097 4.8471 4.0127 C 0 0 0 0 0 0 -1.8740 4.5070 2.8590 C 0 0 0 0 0 0 -1.5770 3.1425 2.5982 C 0 0 0 0 0 0 -2.0708 2.1448 3.4644 C 0 0 0 0 0 0 -0.8658 2.7499 1.4898 O 0 0 0 0 0 0 0.4605 2.9623 1.4283 C 0 0 0 0 0 0 1.1632 3.4984 2.2851 O 0 0 0 0 0 0 1.0590 2.4625 0.1234 C 0 0 0 0 0 0 -1.4163 5.5253 2.0564 O 0 0 0 0 0 0 -1.9160 5.6959 0.8181 C 0 0 0 0 0 0 -2.7672 5.0038 0.2616 O 0 0 0 0 0 0 -1.2898 6.8863 0.1095 C 0 0 0 0 0 0 -5.6182 2.0739 6.4281 C 0 0 0 0 0 0 -6.1196 3.1151 5.9554 O 0 0 0 0 0 0 -5.2228 -2.5760 7.4851 H 0 0 0 0 0 0 -6.8497 -1.9930 7.0948 H 0 0 0 0 0 0 -6.1498 -3.3379 6.1839 H 0 0 0 0 0 0 -5.4091 0.0842 7.0911 H 0 0 0 0 0 0 -4.9127 0.5393 3.3645 H 0 0 0 0 0 0 -6.4954 0.9156 4.0512 H 0 0 0 0 0 0 -5.3769 2.2049 3.6608 H 0 0 0 0 0 0 -2.7795 0.4826 5.3320 H 0 0 0 0 0 0 -3.0404 1.6697 6.5675 H 0 0 0 0 0 0 -3.6637 4.1203 5.7519 H 0 0 0 0 0 0 -2.8317 5.8807 4.2296 H 0 0 0 0 0 0 -1.8741 1.1056 3.2468 H 0 0 0 0 0 0 2.1133 2.7307 0.0632 H 0 0 0 0 0 0 0.5350 2.9059 -0.7229 H 0 0 0 0 0 0 0.9689 1.3784 0.0625 H 0 0 0 0 0 0 -0.2051 6.7852 0.0936 H 0 0 0 0 0 0 -1.6517 6.9479 -0.9164 H 0 0 0 0 0 0 -1.5496 7.8084 0.6283 H 0 0 0 0 0 0 -5.7007 1.7261 7.6341 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03852310 > 5_R_4_22_7_6 > -49.0088 > 0.000146501 > 1 > 5_R_4_22_7_6 > 5_R_4_22_7_6 > ZINC03852310-1247 $$$$ ZINC03852580 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1974 -2.3986 -0.2946 C 0 0 0 0 0 0 -0.1151 -2.3211 -0.0486 N 0 0 0 0 0 0 -0.6822 -1.1174 0.1739 C 0 0 0 0 0 0 0.1317 0.0391 0.1398 C 0 0 0 0 0 0 1.5043 -0.1985 -0.1346 C 0 0 0 0 0 0 2.0936 -1.4079 -0.3667 N 0 0 0 0 0 0 2.0975 1.0513 -0.1233 N 0 0 0 0 0 0 1.0760 1.9362 0.1579 C 0 0 0 0 0 0 -0.1038 1.3964 0.3153 N 0 0 0 0 0 0 3.5009 1.3542 -0.3397 C 0 0 0 0 0 0 3.9021 1.1573 -1.8132 C 0 0 0 0 0 0 5.4153 1.2158 -2.0026 C 0 0 0 0 0 0 6.0476 2.2289 -1.7150 O 0 0 0 0 0 0 6.0232 0.1280 -2.4929 N 0 0 0 0 0 0 7.4696 0.0086 -2.6251 C 0 0 0 0 0 0 8.0286 0.9361 -3.7266 C 0 0 0 0 0 0 -1.9941 -1.0758 0.4173 N 0 0 0 0 0 0 1.5780 -3.3985 -0.4540 H 0 0 0 0 0 0 1.2292 3.0038 0.2429 H 0 0 0 0 0 0 3.7035 2.3772 -0.0183 H 0 0 0 0 0 0 4.0845 0.7000 0.3108 H 0 0 0 0 0 0 3.5274 0.2007 -2.1798 H 0 0 0 0 0 0 3.4392 1.9270 -2.4317 H 0 0 0 0 0 0 5.4452 -0.6848 -2.6677 H 0 0 0 0 0 0 7.9225 0.2379 -1.6574 H 0 0 0 0 0 0 7.7051 -1.0348 -2.8408 H 0 0 0 0 0 0 7.6250 0.6483 -4.6990 H 0 0 0 0 0 0 7.7332 1.9736 -3.5630 H 0 0 0 0 0 0 9.8261 1.5174 -4.5075 H 0 0 0 0 0 0 9.8721 1.2154 -2.8933 H 0 0 0 0 0 0 -2.4238 -0.1796 0.5952 H 0 0 0 0 0 0 -2.5249 -1.9314 0.4433 H 0 0 0 0 0 0 9.5009 0.8976 -3.7784 N 0 3 0 0 0 0 9.8250 -0.0402 -3.9664 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 33 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 29 33 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03852580 > -23.1851 > 0.000105563 > 1 > ZINC03852580-1248 $$$$ ZINC03852909 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -4.7490 5.6457 -0.0079 C 0 0 0 0 0 0 -3.4648 6.2397 0.1024 O 0 0 0 0 0 0 -2.3586 5.4169 0.0114 C 0 0 0 0 0 0 -2.4339 4.0054 -0.0988 C 0 0 0 0 0 0 -1.2715 3.2130 -0.1885 C 0 0 0 0 0 0 -0.0154 3.8533 -0.1761 C 0 0 0 0 0 0 0.0767 5.2520 -0.0640 C 0 0 0 0 0 0 -1.0928 6.0433 0.0313 C 0 0 0 0 0 0 -1.0818 7.4168 0.1438 O 0 0 0 0 0 0 0.1725 8.0949 0.1261 C 0 0 0 0 0 0 -0.0904 9.5996 0.2220 C 0 0 0 0 0 0 0.8253 10.4115 0.2959 O 0 0 0 0 0 0 -1.3604 9.9880 0.2223 N 0 0 0 0 0 0 -1.4330 1.7517 -0.3253 C 0 0 0 0 0 0 -0.6269 0.8507 -0.9244 C 0 0 0 0 0 0 0.6898 1.0723 -1.7027 C 0 0 0 0 0 0 0.5713 1.2332 -2.9351 O 0 0 0 0 0 0 -4.8681 5.1271 -0.9603 H 0 0 0 0 0 0 -4.9368 4.9492 0.8103 H 0 0 0 0 0 0 -5.5104 6.4237 0.0408 H 0 0 0 0 0 0 -3.3841 3.4974 -0.1255 H 0 0 0 0 0 0 0.8955 3.2761 -0.2358 H 0 0 0 0 0 0 1.0640 5.6852 -0.0564 H 0 0 0 0 0 0 0.7923 7.7880 0.9699 H 0 0 0 0 0 0 0.7135 7.8906 -0.7992 H 0 0 0 0 0 0 -2.0536 9.2524 0.1642 H 0 0 0 0 0 0 -1.5910 10.9636 0.2806 H 0 0 0 0 0 0 -2.3169 1.3499 0.1435 H 0 0 0 0 0 0 -0.9323 -0.1812 -0.8810 H 0 0 0 0 0 0 1.7365 1.0218 -1.0223 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03852909 > -26.9406 > 0.000124968 > 1 > ZINC03852909-1249 $$$$ ZINC03853154 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.6966 3.9319 3.4199 C 0 0 0 0 0 0 0.9516 2.8670 2.8792 C 0 0 0 0 0 0 -0.1669 3.1122 2.0550 C 0 0 0 0 0 0 -0.5596 4.4536 1.8051 C 0 0 0 0 0 0 0.1837 5.5189 2.3630 C 0 0 0 0 0 0 1.3235 5.2670 3.1527 C 0 0 0 0 0 0 2.1147 6.4081 3.7116 C 0 0 0 0 0 0 1.5978 7.4180 4.1721 O 0 0 0 0 0 0 3.4320 6.2790 3.6263 N 0 0 0 0 0 0 -1.6760 4.7347 0.9807 N 0 0 0 0 0 0 -2.7500 5.4583 1.3190 C 0 0 0 0 0 0 -2.8798 5.9673 2.4334 O 0 0 0 0 0 0 -3.7911 5.5350 0.2999 C 0 0 0 0 0 0 -3.6238 5.5144 -1.0431 C 0 0 0 0 0 0 -2.3318 5.4364 -1.8795 C 0 0 0 0 0 0 -1.6705 4.3873 -1.7311 O 0 0 0 0 0 0 -0.8439 2.0506 1.5616 N 0 0 0 0 0 0 -1.4441 1.0430 2.4309 C 0 0 0 0 0 0 -2.9286 0.8340 2.0891 C 0 0 0 0 0 0 -3.1115 0.4961 0.6020 C 0 0 0 0 0 0 -2.4618 1.5877 -0.2603 C 0 0 0 0 0 0 -0.9887 1.8014 0.1275 C 0 0 0 0 0 0 2.5475 3.7168 4.0481 H 0 0 0 0 0 0 1.2482 1.8503 3.0865 H 0 0 0 0 0 0 -0.1177 6.5392 2.1695 H 0 0 0 0 0 0 3.8107 5.4761 3.1538 H 0 0 0 0 0 0 3.9997 7.0470 3.9396 H 0 0 0 0 0 0 -1.6808 4.3294 0.0390 H 0 0 0 0 0 0 -4.8011 5.6215 0.6654 H 0 0 0 0 0 0 -4.5187 5.5759 -1.6393 H 0 0 0 0 0 0 -0.8954 0.1075 2.3187 H 0 0 0 0 0 0 -1.3497 1.3440 3.4754 H 0 0 0 0 0 0 -3.4813 1.7453 2.3243 H 0 0 0 0 0 0 -3.3498 0.0446 2.7114 H 0 0 0 0 0 0 -4.1706 0.4091 0.3596 H 0 0 0 0 0 0 -2.6525 -0.4676 0.3811 H 0 0 0 0 0 0 -3.0086 2.5236 -0.1403 H 0 0 0 0 0 0 -2.5314 1.3373 -1.3191 H 0 0 0 0 0 0 -0.5548 2.6184 -0.4498 H 0 0 0 0 0 0 -0.4094 0.9151 -0.1308 H 0 0 0 0 0 0 -2.0853 6.4198 -2.6031 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03853154 > -68.8713 > 9.53544e-05 > 1 > ZINC03853154-1250 $$$$ ZINC03853556 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.1511 7.2275 4.9918 C 0 0 0 0 0 0 0.9091 6.8310 4.1574 C 0 0 0 0 0 0 0.9494 5.5407 3.5809 C 0 0 0 0 0 0 -0.1056 4.6185 3.8618 C 0 0 0 0 0 0 -1.1450 5.0293 4.7265 C 0 0 0 0 0 0 -1.1970 6.3237 5.2704 C 0 0 0 0 0 0 -2.3394 6.6180 6.0555 N 0 0 0 0 0 0 -2.8204 7.7818 6.5138 C 0 0 0 0 0 0 -2.1875 8.8374 6.4890 O 0 0 0 0 0 0 -4.1384 7.6751 7.1333 C 0 0 0 0 0 0 -5.1074 6.7694 6.8502 C 0 0 0 0 0 0 -5.1416 5.6257 5.8111 C 0 0 0 0 0 0 -4.2477 4.7614 5.9455 O 0 0 0 0 0 0 -0.2058 3.2307 3.2744 C 0 0 0 0 0 0 0.7496 2.4742 3.1232 O 0 0 0 0 0 0 -1.4295 2.8533 2.9137 N 0 0 0 0 0 0 1.9896 5.2624 2.7646 N 0 0 0 0 0 0 2.3208 6.0962 1.6129 C 0 0 0 0 0 0 2.9773 5.2628 0.4957 C 0 0 0 0 0 0 4.1134 4.5692 1.0048 O 0 0 0 0 0 0 3.7371 3.6629 2.0399 C 0 0 0 0 0 0 3.1065 4.4352 3.2145 C 0 0 0 0 0 0 -0.1454 8.2263 5.3992 H 0 0 0 0 0 0 1.6994 7.5380 3.9570 H 0 0 0 0 0 0 -1.9468 4.3440 4.9665 H 0 0 0 0 0 0 -3.0176 5.8467 6.1435 H 0 0 0 0 0 0 -4.3599 8.4035 7.8963 H 0 0 0 0 0 0 -6.0163 6.8516 7.4230 H 0 0 0 0 0 0 -2.2076 3.4745 3.0898 H 0 0 0 0 0 0 -1.5626 1.9319 2.5382 H 0 0 0 0 0 0 2.9993 6.8890 1.9298 H 0 0 0 0 0 0 1.4193 6.5798 1.2336 H 0 0 0 0 0 0 3.2939 5.9135 -0.3193 H 0 0 0 0 0 0 2.2625 4.5532 0.0754 H 0 0 0 0 0 0 3.0426 2.9163 1.6512 H 0 0 0 0 0 0 4.6211 3.1236 2.3799 H 0 0 0 0 0 0 2.7810 3.7398 3.9891 H 0 0 0 0 0 0 3.8553 5.0807 3.6745 H 0 0 0 0 0 0 -6.0071 5.7127 4.9210 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03853556 > -37.0865 > 7.29012e-05 > 1 > ZINC03853556-1251 $$$$ ZINC03853563 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.4925 1.8879 -2.8055 C 0 0 0 0 0 0 2.3559 2.8810 -3.2987 C 0 0 0 0 0 0 2.1688 4.2424 -2.9683 C 0 0 0 0 0 0 1.0893 4.6052 -2.1061 C 0 0 0 0 0 0 0.2441 3.5886 -1.6041 C 0 0 0 0 0 0 0.4181 2.2370 -1.9700 C 0 0 0 0 0 0 -0.4234 1.1902 -1.5163 N 0 0 0 0 0 0 -1.7121 1.2295 -1.1427 C 0 0 0 0 0 0 -2.3569 2.2762 -1.0509 O 0 0 0 0 0 0 -2.2807 -0.0666 -0.7869 C 0 0 0 0 0 0 -1.9290 -1.2795 -1.2773 C 0 0 0 0 0 0 -0.8811 -1.6612 -2.3438 C 0 0 0 0 0 0 0.2881 -1.2998 -2.0882 O 0 0 0 0 0 0 0.7653 6.0230 -1.7127 C 0 0 0 0 0 0 1.5850 6.8227 -1.2707 O 0 0 0 0 0 0 -0.5128 6.3625 -1.8494 N 0 0 0 0 0 0 3.0183 5.1402 -3.5188 N 0 0 0 0 0 0 3.2262 5.1940 -4.9647 C 0 0 0 0 0 0 3.5252 6.6269 -5.4342 C 0 0 0 0 0 0 4.7072 7.2262 -4.6594 C 0 0 0 0 0 0 4.4289 7.1467 -3.1518 C 0 0 0 0 0 0 4.1060 5.7060 -2.7222 C 0 0 0 0 0 0 1.6474 0.8519 -3.0785 H 0 0 0 0 0 0 3.1687 2.5838 -3.9433 H 0 0 0 0 0 0 -0.5507 3.8606 -0.9269 H 0 0 0 0 0 0 -0.0616 0.2313 -1.6443 H 0 0 0 0 0 0 -3.0709 -0.0488 -0.0541 H 0 0 0 0 0 0 -2.4649 -2.1270 -0.8832 H 0 0 0 0 0 0 -1.1613 5.6710 -2.1938 H 0 0 0 0 0 0 -0.7947 7.2910 -1.5917 H 0 0 0 0 0 0 4.0522 4.5327 -5.2299 H 0 0 0 0 0 0 2.3414 4.8150 -5.4792 H 0 0 0 0 0 0 2.6391 7.2455 -5.2850 H 0 0 0 0 0 0 3.7323 6.6329 -6.5045 H 0 0 0 0 0 0 4.8722 8.2609 -4.9594 H 0 0 0 0 0 0 5.6190 6.6765 -4.8946 H 0 0 0 0 0 0 3.5866 7.7923 -2.8990 H 0 0 0 0 0 0 5.2832 7.5200 -2.5873 H 0 0 0 0 0 0 3.8525 5.6812 -1.6612 H 0 0 0 0 0 0 4.9877 5.0751 -2.8398 H 0 0 0 0 0 0 -1.3158 -2.2403 -3.3565 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03853563 > -49.0895 > 0.000120346 > 1 > ZINC03853563-1252 $$$$ ZINC03853997 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.7536 2.3613 -1.2716 C 0 0 0 0 0 0 2.4728 2.8303 -0.8753 O 0 0 0 0 0 0 1.5010 1.8976 -0.5736 C 0 0 0 0 0 0 1.7346 0.5011 -0.5081 C 0 0 0 0 0 0 0.6972 -0.3983 -0.1811 C 0 0 0 0 0 0 -0.5940 0.1125 0.0754 C 0 0 0 0 0 0 -0.8369 1.4965 0.0159 C 0 0 0 0 0 0 0.2077 2.3906 -0.2981 C 0 0 0 0 0 0 -0.0105 3.7448 -0.3868 O 0 0 0 0 0 0 -0.5472 4.3819 0.7758 C 0 0 0 0 0 0 0.5867 4.8931 1.6738 C 0 0 0 0 0 0 0.3467 5.4451 2.7407 O 0 0 0 0 0 0 1.8354 4.7215 1.2558 N 0 0 0 0 0 0 0.9985 -1.8413 -0.1606 C 0 0 0 0 0 0 0.1642 -2.8662 -0.4307 C 0 0 0 0 0 0 0.5141 -4.2629 -0.3409 C 0 0 0 0 0 0 1.5720 -4.7886 -0.0053 O 0 0 0 0 0 0 -0.5981 -4.8938 -0.7163 N 0 0 0 0 0 0 -1.5925 -4.0645 -1.0394 C 0 0 0 0 0 0 -2.7099 -4.3820 -1.4254 O 0 0 0 0 0 0 -1.1411 -2.8248 -0.8705 N 0 0 0 0 0 0 3.6897 1.7171 -2.1497 H 0 0 0 0 0 0 4.3830 3.2118 -1.5333 H 0 0 0 0 0 0 4.2486 1.8228 -0.4623 H 0 0 0 0 0 0 2.7135 0.0948 -0.7104 H 0 0 0 0 0 0 -1.4087 -0.5426 0.3435 H 0 0 0 0 0 0 -1.8333 1.8680 0.2043 H 0 0 0 0 0 0 -1.1428 5.2368 0.4554 H 0 0 0 0 0 0 -1.2083 3.7410 1.3595 H 0 0 0 0 0 0 1.9801 4.2262 0.3806 H 0 0 0 0 0 0 2.5965 5.0517 1.8230 H 0 0 0 0 0 0 1.9992 -2.0968 0.1634 H 0 0 0 0 0 0 -0.6792 -5.8948 -0.7610 H 0 0 0 0 0 0 -1.6464 -1.9774 -1.0716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC03853997 > -30.4998 > 9.9574e-05 > 1 > ZINC03853997-1253 $$$$ ZINC03854518 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.9671 -3.9320 -1.3646 C 0 0 0 0 0 0 0.8889 -3.5556 0.1156 C 0 0 0 0 0 0 1.0747 -2.1546 0.2220 O 0 0 0 0 0 0 0.9057 -1.5496 1.4503 C 0 0 0 0 0 0 0.7908 -2.2721 2.6644 C 0 0 0 0 0 0 0.6281 -1.6095 3.8977 C 0 0 0 0 0 0 0.5802 -0.2001 3.9091 C 0 0 0 0 0 0 0.6975 0.5275 2.7116 C 0 0 0 0 0 0 0.8585 -0.1366 1.4708 C 0 0 0 0 0 0 0.9663 0.5080 0.2540 O 0 0 0 0 0 0 0.9887 1.9384 0.1906 C 0 0 1 0 0 0 0.2427 2.3708 0.8558 H 0 0 0 0 0 0 2.3973 2.4504 0.5590 C 0 0 0 0 0 0 0.5646 2.4177 -1.2137 C 0 0 0 0 0 0 -0.6291 2.2281 -1.5377 O 0 0 0 0 0 0 0.4782 -2.4191 5.1200 C 0 0 0 0 0 0 -0.2138 -2.1090 6.2351 C 0 0 0 0 0 0 -0.2786 -2.9243 7.4231 C 0 0 0 0 0 0 0.2597 -3.9999 7.6743 O 0 0 0 0 0 0 -1.0817 -2.2381 8.2355 N 0 0 0 0 0 0 -1.5339 -1.1034 7.6976 C 0 0 0 0 0 0 -2.2908 -0.3009 8.2296 O 0 0 0 0 0 0 -1.0129 -1.0125 6.4775 N 0 0 0 0 0 0 0.8276 -5.0029 -1.5082 H 0 0 0 0 0 0 0.1984 -3.4099 -1.9355 H 0 0 0 0 0 0 1.9344 -3.6550 -1.7843 H 0 0 0 0 0 0 1.6644 -4.0845 0.6711 H 0 0 0 0 0 0 -0.0835 -3.8445 0.5175 H 0 0 0 0 0 0 0.8239 -3.3497 2.6653 H 0 0 0 0 0 0 0.4803 0.3474 4.8331 H 0 0 0 0 0 0 0.6642 1.6032 2.7728 H 0 0 0 0 0 0 3.1398 2.0366 -0.1236 H 0 0 0 0 0 0 2.4453 3.5363 0.4761 H 0 0 0 0 0 0 2.6815 2.1760 1.5720 H 0 0 0 0 0 0 1.0388 -3.3446 5.1277 H 0 0 0 0 0 0 -1.3310 -2.5466 9.1584 H 0 0 0 0 0 0 -1.1983 -0.2889 5.8004 H 0 0 0 0 0 0 1.4096 3.0110 -1.9243 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03854518 > 11_S_10_14_13_12 > 1.78851 > 0.000145824 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03854518-1254 $$$$ ZINC03854519 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.9867 1.4104 1.1750 C 0 0 0 0 0 0 -0.1462 0.9587 -0.0202 C 0 0 0 0 0 0 -0.9025 1.1830 -1.1977 O 0 0 0 0 0 0 -0.4214 0.7075 -2.3999 C 0 0 0 0 0 0 0.9058 0.2421 -2.5767 C 0 0 0 0 0 0 1.3573 -0.2242 -3.8279 C 0 0 0 0 0 0 0.4618 -0.2165 -4.9174 C 0 0 0 0 0 0 -0.8571 0.2428 -4.7541 C 0 0 0 0 0 0 -1.3128 0.7114 -3.4973 C 0 0 0 0 0 0 -2.5938 1.1693 -3.2580 O 0 0 0 0 0 0 -3.5350 1.2853 -4.3310 C 0 0 2 0 0 0 -3.5034 0.4072 -4.9744 H 0 0 0 0 0 0 -3.2357 2.5602 -5.1481 C 0 0 0 0 0 0 -4.9759 1.2969 -3.7785 C 0 0 0 0 0 0 -5.3953 0.2314 -3.2741 O 0 0 0 0 0 0 2.7588 -0.6626 -3.9537 C 0 0 0 0 0 0 3.5473 -0.6030 -5.0461 C 0 0 0 0 0 0 4.9008 -1.0963 -5.1188 C 0 0 0 0 0 0 5.5847 -1.6580 -4.2665 O 0 0 0 0 0 0 5.2795 -0.8018 -6.3621 N 0 0 0 0 0 0 4.3352 -0.1771 -7.0687 C 0 0 0 0 0 0 4.4330 0.2101 -8.2264 O 0 0 0 0 0 0 3.2739 -0.0487 -6.2780 N 0 0 0 0 0 0 -0.4541 1.2582 2.1131 H 0 0 0 0 0 0 -1.2389 2.4679 1.0939 H 0 0 0 0 0 0 -1.9218 0.8511 1.2209 H 0 0 0 0 0 0 0.0994 -0.0995 0.0819 H 0 0 0 0 0 0 0.7834 1.5284 -0.0522 H 0 0 0 0 0 0 1.6015 0.2480 -1.7532 H 0 0 0 0 0 0 0.7580 -0.5880 -5.8857 H 0 0 0 0 0 0 -1.5063 0.2206 -5.6142 H 0 0 0 0 0 0 -2.2484 2.5341 -5.6027 H 0 0 0 0 0 0 -3.9708 2.6886 -5.9428 H 0 0 0 0 0 0 -3.2892 3.4405 -4.5072 H 0 0 0 0 0 0 3.1719 -1.1333 -3.0713 H 0 0 0 0 0 0 6.1884 -1.0199 -6.7304 H 0 0 0 0 0 0 2.4090 0.4148 -6.5081 H 0 0 0 0 0 0 -5.6590 2.3396 -3.9099 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03854519 > 11_R_10_14_13_12 > 1.83654 > 6.02691e-05 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC03854519-1255 $$$$ ZINC03854943 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.8085 2.1257 -0.0030 C 0 0 0 0 0 0 1.3229 2.2990 -0.1242 C 0 0 0 0 0 0 0.2856 1.3995 -0.0894 C 0 0 0 0 0 0 -0.9119 2.1056 -0.2424 N 0 0 0 0 0 0 -0.6548 3.3643 -0.3831 N 0 0 0 0 0 0 0.6891 3.5227 -0.3122 N 0 0 0 0 0 0 1.2614 4.8141 -0.4512 C 0 0 0 0 0 0 0.6460 6.0248 0.0028 C 0 0 0 0 0 0 1.4069 7.0510 -0.2692 N 0 0 0 0 0 0 2.5315 6.5016 -0.9044 O 0 0 0 0 0 0 2.4160 5.1052 -1.0021 N 0 0 0 0 0 0 -0.5762 6.1972 0.6710 N 0 0 0 0 0 0 0.3549 -0.0877 0.0774 C 0 0 0 0 0 0 1.4042 -0.7204 0.2067 O 0 0 0 0 0 0 -0.8406 -0.6849 0.0730 N 0 0 0 0 0 0 -0.9682 -2.0648 0.2120 N 0 0 0 0 0 0 -2.1861 -2.7246 0.1569 C 0 0 0 0 0 0 -2.2856 -4.0650 0.2357 C 0 0 0 0 0 0 -1.1384 -5.0523 0.3901 C 0 0 0 0 0 0 -1.2754 -5.8354 1.7026 C 0 0 0 0 0 0 -1.0745 -5.9959 -0.8183 C 0 0 0 0 0 0 -3.4170 -1.8451 0.0053 C 0 0 0 0 0 0 3.2775 2.1126 -0.9871 H 0 0 0 0 0 0 3.2573 2.9337 0.5749 H 0 0 0 0 0 0 3.0668 1.1948 0.5010 H 0 0 0 0 0 0 -1.1820 5.4189 0.8877 H 0 0 0 0 0 0 -0.8868 7.1200 0.9346 H 0 0 0 0 0 0 -1.6897 -0.1491 -0.0422 H 0 0 0 0 0 0 -0.0952 -2.5744 0.3048 H 0 0 0 0 0 0 -3.2681 -4.5139 0.1869 H 0 0 0 0 0 0 -0.1941 -4.5100 0.4308 H 0 0 0 0 0 0 -2.1947 -6.4219 1.7249 H 0 0 0 0 0 0 -0.4400 -6.5225 1.8407 H 0 0 0 0 0 0 -1.2905 -5.1622 2.5606 H 0 0 0 0 0 0 -0.9471 -5.4364 -1.7459 H 0 0 0 0 0 0 -0.2347 -6.6866 -0.7352 H 0 0 0 0 0 0 -1.9846 -6.5897 -0.9114 H 0 0 0 0 0 0 -3.4290 -1.3687 -0.9756 H 0 0 0 0 0 0 -4.3327 -2.4298 0.1003 H 0 0 0 0 0 0 -3.4458 -1.0725 0.7744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 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 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03854943 > 24.786 > 9.87046e-05 > 1 > ZINC03854943-1256 $$$$ ZINC03855462 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.8713 -1.5238 -0.2744 C 0 0 0 0 0 0 0.1510 -0.3774 -0.2506 C 0 0 0 0 0 0 -0.3901 0.6100 0.5894 O 0 0 0 0 0 0 0.4536 1.5069 1.1783 C 0 0 0 0 0 0 0.0230 2.3755 1.9390 O 0 0 0 0 0 0 1.9412 1.3711 0.8005 C 0 0 0 0 0 0 2.8708 2.1884 1.6865 C 0 0 0 0 0 0 3.0757 3.4247 1.4822 N 0 0 0 0 0 0 4.0791 4.1021 2.2970 C 0 0 2 0 0 0 4.0269 3.7723 3.3369 H 0 0 0 0 0 0 3.8256 5.6233 2.2716 C 0 0 0 0 0 0 2.6148 6.0855 3.0729 C 0 0 0 0 0 0 1.3125 5.8925 2.5680 C 0 0 0 0 0 0 0.1915 6.3035 3.3135 C 0 0 0 0 0 0 0.3692 6.9195 4.5683 C 0 0 0 0 0 0 1.6672 7.1193 5.0753 C 0 0 0 0 0 0 2.7876 6.6997 4.3310 C 0 0 0 0 0 0 -0.7133 7.3177 5.2966 O 0 0 0 0 0 0 5.5224 3.7932 1.8243 C 0 0 0 0 0 0 5.6872 3.2456 0.7094 O 0 0 0 0 0 0 2.2922 -0.1285 0.7659 C 0 0 0 0 0 0 3.3446 -0.5877 1.2100 O 0 0 0 0 0 0 1.3585 -0.9413 0.1921 O 0 0 0 0 0 0 0.3194 0.1801 -1.6883 C 0 0 0 0 0 0 -1.8360 -1.1632 -0.6331 H 0 0 0 0 0 0 -0.5265 -2.3242 -0.9301 H 0 0 0 0 0 0 -1.0010 -1.9277 0.7305 H 0 0 0 0 0 0 3.3706 1.6390 2.4901 H 0 0 0 0 0 0 2.0819 1.7731 -0.1986 H 0 0 0 0 0 0 4.7065 6.1409 2.6557 H 0 0 0 0 0 0 3.7240 5.9586 1.2391 H 0 0 0 0 0 0 1.1787 5.4048 1.6130 H 0 0 0 0 0 0 -0.7945 6.1309 2.9106 H 0 0 0 0 0 0 1.8065 7.5857 6.0388 H 0 0 0 0 0 0 3.7822 6.8410 4.7286 H 0 0 0 0 0 0 -1.5248 7.0615 4.8895 H 0 0 0 0 0 0 1.0313 0.9985 -1.7517 H 0 0 0 0 0 0 0.6642 -0.6133 -2.3524 H 0 0 0 0 0 0 -0.6404 0.5429 -2.0575 H 0 0 0 0 0 0 6.4417 4.1066 2.6107 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 21 1 0 0 0 6 29 1 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03855462 > 9_R_8_19_11_10 > 6.36566 > 6.63221e-05 > 1 > 9_R_8_19_11_10 > 9_R_8_19_11_10 > ZINC03855462-1257 $$$$ ZINC03855462 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.9657 0.3660 -1.1057 C 0 0 0 0 0 0 -0.5569 0.9203 -0.8503 C 0 0 0 0 0 0 -0.6886 2.3184 -0.7862 O 0 0 0 0 0 0 0.2679 3.0383 -0.1384 C 0 0 0 0 0 0 0.2181 4.2662 -0.0560 O 0 0 0 0 0 0 1.4378 2.2349 0.4611 C 0 0 0 0 0 0 2.2008 3.0288 1.4869 C 0 0 0 0 0 0 4.3655 4.0901 2.0686 C 0 0 2 0 0 0 4.4786 3.4137 2.9165 H 0 0 0 0 0 0 4.1433 5.5520 2.4987 C 0 0 0 0 0 0 2.8910 5.7465 3.3366 C 0 0 0 0 0 0 1.7059 6.2312 2.7435 C 0 0 0 0 0 0 0.5316 6.3519 3.5103 C 0 0 0 0 0 0 0.5393 6.0005 4.8731 C 0 0 0 0 0 0 1.7243 5.5290 5.4720 C 0 0 0 0 0 0 2.8975 5.4003 4.7035 C 0 0 0 0 0 0 -0.6061 6.1153 5.6021 O 0 0 0 0 0 0 5.5417 3.9246 1.0937 C 0 0 0 0 0 0 5.2357 3.4384 -0.0366 O 0 0 0 0 0 0 0.8801 0.9251 1.0483 C 0 0 0 0 0 0 1.3129 0.4549 2.1012 O 0 0 0 0 0 0 -0.1021 0.3127 0.3328 O 0 0 0 0 0 0 0.3689 0.5313 -2.0322 C 0 0 0 0 0 0 -2.3752 0.7791 -2.0286 H 0 0 0 0 0 0 -1.9367 -0.7212 -1.1913 H 0 0 0 0 0 0 -2.6298 0.6317 -0.2819 H 0 0 0 0 0 0 1.8030 3.1725 2.4856 H 0 0 0 0 0 0 2.1329 1.9922 -0.3400 H 0 0 0 0 0 0 5.0075 5.8884 3.0747 H 0 0 0 0 0 0 4.1073 6.2030 1.6233 H 0 0 0 0 0 0 1.6868 6.5021 1.6971 H 0 0 0 0 0 0 -0.3759 6.7195 3.0529 H 0 0 0 0 0 0 1.7462 5.2594 6.5178 H 0 0 0 0 0 0 3.8033 5.0323 5.1653 H 0 0 0 0 0 0 -0.4826 5.9832 6.5294 H 0 0 0 0 0 0 1.3889 0.8896 -1.9227 H 0 0 0 0 0 0 0.4043 -0.5550 -2.1296 H 0 0 0 0 0 0 -0.0310 0.9386 -2.9622 H 0 0 0 0 0 0 6.6682 4.2598 1.4799 O 0 5 0 0 0 0 3.3327 3.5825 1.2016 N 0 3 0 0 0 0 3.9797 3.3924 0.3598 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 4 5 2 0 0 0 4 6 1 0 0 0 6 20 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 40 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03855462 > 8_R_40_18_10_9 > -81.5133 > 9.87792e-05 > 1 > 8_R_40_18_10_9 > 8_R_40_18_10_9 > ZINC03855462-1258 $$$$ ZINC03856067 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.2342 0.6974 -0.1779 C 0 0 0 0 0 0 -0.1963 -0.2592 -0.3320 O 0 0 0 0 0 0 0.4186 -0.7386 0.8038 C 0 0 0 0 0 0 0.0685 -0.3600 2.1224 C 0 0 0 0 0 0 0.7528 -0.9022 3.2272 C 0 0 0 0 0 0 1.8039 -1.8320 3.0431 C 0 0 0 0 0 0 2.1498 -2.2074 1.7234 C 0 0 0 0 0 0 1.4618 -1.6657 0.6216 C 0 0 0 0 0 0 2.5036 -2.3805 4.1676 N 0 0 0 0 0 0 2.7911 -3.6833 4.3266 C 0 0 0 0 0 0 2.5095 -4.6037 3.5604 O 0 0 0 0 0 0 3.5270 -3.9400 5.6323 C 0 0 0 0 0 0 3.6872 -2.5383 6.2260 C 0 0 1 0 0 0 4.7416 -2.2594 6.2345 H 0 0 0 0 0 0 2.9622 -1.6625 5.2069 C 0 0 0 0 0 0 2.8337 -0.4513 5.3823 O 0 0 0 0 0 0 3.0159 -2.4162 7.9173 S 0 0 0 0 0 0 3.8855 -0.9353 8.5233 C 0 0 0 0 0 0 3.3464 -0.4824 9.8980 C 0 0 2 0 0 0 2.2980 -0.1892 9.8216 H 0 0 0 0 0 0 4.1602 0.6161 10.5368 C 0 0 0 0 0 0 5.3973 0.5201 10.4223 O 0 0 0 0 0 0 -0.8731 1.6016 0.3142 H 0 0 0 0 0 0 -1.6075 0.9844 -1.1608 H 0 0 0 0 0 0 -2.0729 0.2879 0.3865 H 0 0 0 0 0 0 -0.7223 0.3479 2.3155 H 0 0 0 0 0 0 0.4613 -0.5891 4.2195 H 0 0 0 0 0 0 2.9443 -2.9163 1.5394 H 0 0 0 0 0 0 1.7370 -1.9642 -0.3792 H 0 0 0 0 0 0 4.4882 -4.4142 5.4334 H 0 0 0 0 0 0 2.9323 -4.6036 6.2601 H 0 0 0 0 0 0 4.9548 -1.1517 8.5501 H 0 0 0 0 0 0 3.7563 -0.1185 7.8119 H 0 0 0 0 0 0 4.5121 -1.6008 11.0311 H 0 0 0 0 0 0 3.1705 -1.0500 11.7748 H 0 0 0 0 0 0 3.5438 1.2756 11.3929 O 0 5 0 0 0 0 3.5120 -1.4922 10.9319 N 0 3 0 0 0 0 3.0363 -2.3489 10.7102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 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 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 34 37 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 M CHG 2 36 -1 37 1 M END > ZINC03856067 > 13_S_17_15_12_14 > 19_S_37_18_21_20 > -70.4762 > 0.000133159 > 1 > 13_S_17_15_12_14 > 19_S_37_18_21_20 > 13_S_17_15_12_14 > 19_S_37_18_21_20 > ZINC03856067-1259 $$$$ ZINC03856108 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.1808 1.4240 -1.5646 C 0 0 0 0 0 0 2.2745 0.9829 -0.7980 C 0 0 0 0 0 0 2.1069 0.6779 0.5661 C 0 0 0 0 0 0 0.8310 0.8080 1.1781 C 0 0 0 0 0 0 -0.2595 1.2404 0.3938 C 0 0 0 0 0 0 -0.0856 1.5614 -0.9653 C 0 0 0 0 0 0 -1.1267 1.9871 -1.6972 N 0 0 0 0 0 0 -1.6548 3.2767 -1.6966 C 0 0 0 0 0 0 -1.6070 4.2657 -0.7543 C 0 0 0 0 0 0 -2.2891 5.4429 -1.1829 C 0 0 0 0 0 0 -2.8471 5.4081 -2.3747 N 0 0 0 0 0 0 -2.5587 3.8912 -3.0483 S 0 0 0 0 0 0 -2.3547 6.5689 -0.3516 N 0 0 0 0 0 0 -2.7463 7.8819 -0.6978 N 0 0 0 0 0 0 -4.1890 7.9852 -0.4803 C 0 0 0 0 0 0 -4.4521 9.4492 -0.1152 C 0 0 0 0 0 0 -3.0893 9.9955 0.3416 C 0 0 0 0 0 0 -2.1442 8.7943 0.2719 C 0 0 0 0 0 0 -0.9963 4.2107 0.4705 O 0 0 0 0 0 0 0.6095 0.5016 2.6371 C 0 0 0 0 0 0 1.5853 0.0875 3.3081 O 0 0 0 0 0 0 3.1907 0.2577 1.2800 O 0 0 0 0 0 0 1.3290 1.6640 -2.6062 H 0 0 0 0 0 0 3.2490 0.8806 -1.2503 H 0 0 0 0 0 0 -1.2345 1.3160 0.8561 H 0 0 0 0 0 0 -1.1978 1.5314 -2.5940 H 0 0 0 0 0 0 -1.8377 6.4134 0.5068 H 0 0 0 0 0 0 -4.7367 7.6621 -1.3668 H 0 0 0 0 0 0 -4.4941 7.3527 0.3566 H 0 0 0 0 0 0 -5.2110 9.5315 0.6631 H 0 0 0 0 0 0 -4.8059 10.0004 -0.9870 H 0 0 0 0 0 0 -3.1258 10.4223 1.3441 H 0 0 0 0 0 0 -2.7528 10.7755 -0.3423 H 0 0 0 0 0 0 -2.0998 8.3290 1.2592 H 0 0 0 0 0 0 -1.1309 9.0674 -0.0261 H 0 0 0 0 0 0 -0.6902 3.3162 0.5820 H 0 0 0 0 0 0 2.8392 0.1044 2.1750 H 0 0 0 0 0 0 -0.5267 0.6808 3.1271 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 22 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03856108 > 9.30238 > 0.000125777 > 1 > ZINC03856108-1260 $$$$ ZINC03856180 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.3281 5.3997 -1.6724 C 0 0 0 0 0 0 1.8936 4.8843 -1.5309 C 0 0 0 0 0 0 1.9201 3.4794 -1.3420 O 0 0 0 0 0 0 0.7650 2.8234 -1.1653 C 0 0 0 0 0 0 -0.3540 3.3327 -1.1899 O 0 0 0 0 0 0 0.9682 1.3150 -0.9611 C 0 0 0 0 0 0 -0.3631 0.5714 -0.7279 C 0 0 0 0 0 0 -0.1376 -0.9340 -0.5184 C 0 0 0 0 0 0 2.1196 -0.4922 0.4050 C 0 0 0 0 0 0 1.9199 1.0199 0.2150 C 0 0 0 0 0 0 0.9143 -2.6185 0.9672 C 0 0 0 0 0 0 1.6971 -2.8620 2.2632 C 0 0 0 0 0 0 1.4379 -2.2408 3.4498 C 0 0 0 0 0 0 2.1433 -2.5095 4.5895 N 0 0 0 0 0 0 1.8034 -1.9421 5.3758 H 0 0 0 0 0 0 3.1678 -3.4327 4.6342 C 0 0 0 0 0 0 3.7988 -3.6722 5.6551 O 0 0 0 0 0 0 3.4464 -4.0733 3.4357 N 0 0 0 0 0 0 4.1909 -4.7525 3.4507 H 0 0 0 0 0 0 2.7797 -3.8552 2.2289 C 0 0 0 0 0 0 3.1398 -4.4727 1.2282 O 0 0 0 0 0 0 0.3937 -1.1317 3.7690 C 0 0 0 0 0 0 -0.2509 -0.6743 2.8006 O 0 0 0 0 0 0 3.8277 4.9425 -2.5266 H 0 0 0 0 0 0 3.3379 6.4799 -1.8184 H 0 0 0 0 0 0 3.9139 5.1786 -0.7799 H 0 0 0 0 0 0 1.3150 5.1279 -2.4234 H 0 0 0 0 0 0 1.4040 5.3639 -0.6817 H 0 0 0 0 0 0 1.4198 0.9404 -1.8801 H 0 0 0 0 0 0 -1.0378 0.7285 -1.5713 H 0 0 0 0 0 0 -0.8712 0.9849 0.1471 H 0 0 0 0 0 0 -1.0940 -1.4058 -0.2857 H 0 0 0 0 0 0 0.2316 -1.3931 -1.4366 H 0 0 0 0 0 0 2.7592 -0.6470 1.2749 H 0 0 0 0 0 0 2.6440 -0.9172 -0.4522 H 0 0 0 0 0 0 1.5185 1.4527 1.1348 H 0 0 0 0 0 0 2.8895 1.4942 0.0545 H 0 0 0 0 0 0 -0.0895 -3.0130 1.1310 H 0 0 0 0 0 0 1.3334 -3.1786 0.1306 H 0 0 0 0 0 0 0.8179 -1.1853 0.5874 N 0 3 0 0 0 0 0.3661 -0.7850 1.4409 H 0 0 0 0 0 0 0.3878 -0.7421 4.9539 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 40 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 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 23 2 0 0 0 22 42 1 0 0 0 40 41 1 0 0 0 M CHG 2 40 1 42 -1 M END > ZINC03856180 > -148.428 > 7.83952e-05 > 1 > ZINC03856180-1261 $$$$ ZINC03856237 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.1341 -0.9051 0.3456 C 0 0 0 0 0 0 -4.7512 0.4801 0.3701 C 0 0 0 0 0 0 -6.1061 0.6366 0.7257 C 0 0 0 0 0 0 -6.7022 1.9121 0.7524 C 0 0 0 0 0 0 -5.9283 3.0455 0.4067 C 0 0 0 0 0 0 -4.5642 2.8899 0.0742 C 0 0 0 0 0 0 -3.9653 1.6079 0.0482 C 0 0 0 0 0 0 -2.6464 1.3834 -0.2835 O 0 0 0 0 0 0 -1.7820 2.5111 -0.4357 C 0 0 0 0 0 0 -0.3671 2.0091 -0.7335 C 0 0 0 0 0 0 0.6133 2.7320 -0.6057 O 0 0 0 0 0 0 -0.2429 0.7506 -1.1391 N 0 0 0 0 0 0 -6.6504 4.6977 0.3786 S 0 0 0 0 0 0 -7.9439 4.6385 -0.3168 O 0 0 0 0 0 0 -6.5481 5.2356 1.7436 O 0 0 0 0 0 0 -5.5719 5.5975 -0.5972 N 0 0 1 0 0 0 -5.5843 5.3541 -2.0293 C 0 0 0 0 0 0 -6.0513 6.6345 -2.6958 C 0 0 0 0 0 0 -6.3003 7.5819 -1.9116 O 0 0 0 0 0 0 -8.3579 2.0152 1.2402 Cl 0 0 0 0 0 0 -3.2733 -0.9457 1.0138 H 0 0 0 0 0 0 -4.8455 -1.6685 0.6614 H 0 0 0 0 0 0 -3.7986 -1.1483 -0.6627 H 0 0 0 0 0 0 -6.7042 -0.2239 0.9862 H 0 0 0 0 0 0 -3.9924 3.7733 -0.1580 H 0 0 0 0 0 0 -1.7637 3.1133 0.4743 H 0 0 0 0 0 0 -2.1054 3.1425 -1.2647 H 0 0 0 0 0 0 0.6712 0.3905 -1.3521 H 0 0 0 0 0 0 -1.0858 0.2009 -1.2087 H 0 0 0 0 0 0 -5.9192 6.5794 -0.6611 H 0 0 0 0 0 0 -4.5833 5.1113 -2.3808 H 0 0 0 0 0 0 -6.2594 4.5415 -2.2964 H 0 0 0 0 0 0 -6.1092 6.6510 -3.9403 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03856237 > -73.3456 > 0.000137913 > 1 > 16_R_13_17_30 > 16_R_13_17_30 > ZINC03856237-1262 $$$$ ZINC03856239 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2015 -0.1575 -0.4121 C 0 0 0 0 0 0 0.1242 1.2598 -0.0775 N 0 0 0 0 0 0 -0.9826 1.9713 0.2588 C 0 0 0 0 0 0 -0.7529 3.2740 0.4726 N 0 0 0 0 0 0 0.6220 3.3835 0.2899 C 0 0 0 0 0 0 1.1662 2.1887 -0.0217 C 0 0 0 0 0 0 2.6064 2.0148 -0.2430 C 0 0 0 0 0 0 3.0787 0.9074 -0.5033 O 0 0 0 0 0 0 3.3394 3.1607 -0.1244 N 0 0 0 0 0 0 2.8176 4.3973 0.1909 C 0 0 0 0 0 0 3.5449 5.3891 0.2941 O 0 0 0 0 0 0 1.4664 4.5114 0.3951 N 0 0 0 0 0 0 0.8824 5.8140 0.7289 C 0 0 0 0 0 0 4.7992 3.0900 -0.3338 C 0 0 0 0 0 0 -2.3624 1.3887 0.3346 C 0 0 0 0 0 0 -3.1278 1.8471 1.5918 C 0 0 2 0 0 0 -2.5979 1.5455 2.4966 H 0 0 0 0 0 0 -4.5391 1.3114 1.5721 C 0 0 0 0 0 0 -5.2936 1.7953 0.7005 O 0 0 0 0 0 0 0.3331 -0.7460 0.4964 H 0 0 0 0 0 0 -0.7023 -0.4844 -0.9255 H 0 0 0 0 0 0 1.0329 -0.3552 -1.0871 H 0 0 0 0 0 0 1.2578 6.1605 1.6928 H 0 0 0 0 0 0 1.1524 6.5578 -0.0226 H 0 0 0 0 0 0 -0.2051 5.7893 0.7836 H 0 0 0 0 0 0 5.1063 3.7852 -1.1169 H 0 0 0 0 0 0 5.3254 3.3677 0.5809 H 0 0 0 0 0 0 5.1710 2.1073 -0.6275 H 0 0 0 0 0 0 -2.9009 1.6502 -0.5782 H 0 0 0 0 0 0 -2.3138 0.3004 0.3572 H 0 0 0 0 0 0 -2.5008 3.7719 1.3399 H 0 0 0 0 0 0 -4.0954 3.4085 0.9301 H 0 0 0 0 0 0 -4.8567 0.5524 2.5012 O 0 5 0 0 0 0 -3.3482 3.2903 1.6062 N 0 3 0 0 0 0 -3.6958 3.5503 2.5146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 31 34 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03856239 > 16_R_34_18_15_17 > -116.189 > 0.000112107 > 1 > 16_R_34_18_15_17 > 16_R_34_18_15_17 > ZINC03856239-1263 $$$$ ZINC03856239 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.1541 0.2477 0.3380 C 0 0 0 0 0 0 -0.0654 1.7149 0.2280 N 0 0 0 0 0 0 -1.1418 2.5333 0.1161 C 0 0 0 0 0 0 0.6931 3.7651 -0.0507 C 0 0 0 0 0 0 1.0710 2.4922 0.1526 C 0 0 0 0 0 0 2.5291 2.1556 0.2269 C 0 0 0 0 0 0 2.8797 1.0019 0.4661 O 0 0 0 0 0 0 3.3762 3.2077 0.0303 N 0 0 0 0 0 0 2.9814 4.5078 -0.1882 C 0 0 0 0 0 0 3.8006 5.4097 -0.3481 O 0 0 0 0 0 0 1.6431 4.7962 -0.2187 N 0 0 0 0 0 0 1.2091 6.1804 -0.4510 C 0 0 0 0 0 0 4.8309 2.9544 0.0673 C 0 0 0 0 0 0 -2.6015 2.1800 0.0868 C 0 0 0 0 0 0 -3.1574 1.2097 1.1751 C 0 0 2 0 0 0 -2.7341 0.2101 1.0844 H 0 0 0 0 0 0 -4.6571 1.1277 1.1061 C 0 0 0 0 0 0 -5.2458 2.2163 0.9609 O 0 0 0 0 0 0 -0.3038 -0.0411 1.3789 H 0 0 0 0 0 0 -0.9707 -0.1279 -0.2808 H 0 0 0 0 0 0 0.7597 -0.2200 -0.0291 H 0 0 0 0 0 0 1.6369 6.8494 0.2991 H 0 0 0 0 0 0 1.5497 6.5283 -1.4287 H 0 0 0 0 0 0 0.1280 6.3077 -0.4174 H 0 0 0 0 0 0 5.3066 3.3031 -0.8516 H 0 0 0 0 0 0 5.2901 3.4923 0.8987 H 0 0 0 0 0 0 5.1103 1.9051 0.1772 H 0 0 0 0 0 0 -3.1324 3.1336 0.0863 H 0 0 0 0 0 0 -2.7829 1.7421 -0.8966 H 0 0 0 0 0 0 -2.1372 1.7611 2.9167 H 0 0 0 0 0 0 -3.6323 2.4986 2.6198 H 0 0 0 0 0 0 -5.1268 0.0724 1.5592 O 0 5 0 0 0 0 -3.0715 1.6583 2.5641 N 0 3 0 0 0 0 -3.5917 0.9494 3.0696 H 0 0 0 0 0 0 -0.6757 3.7869 -0.0785 N 0 3 0 0 0 0 -1.2580 4.5963 -0.2707 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 5 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 35 2 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 4 35 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 25 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 33 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 30 33 1 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 M CHG 3 32 -1 33 1 35 1 M END > ZINC03856239 > 15_R_33_17_14_16 > -59.4403 > 0.00013691 > 1 > 15_R_33_17_14_16 > 15_R_33_17_14_16 > ZINC03856239-1264 $$$$ ZINC03856259 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.4776 8.6739 3.4499 C 0 0 0 0 0 0 -3.3758 7.6303 3.2297 C 0 0 0 0 0 0 -3.2751 7.1997 1.7511 C 0 0 0 0 0 0 -2.4002 4.8949 2.0217 C 0 0 0 0 0 0 -1.1096 4.1993 2.4952 C 0 0 0 0 0 0 -1.3771 2.8093 3.0848 C 0 0 0 0 0 0 -1.6968 6.2122 0.0717 C 0 0 0 0 0 0 -1.2371 7.5312 -0.4811 C 0 0 0 0 0 0 -1.9105 8.4622 -1.2286 C 0 0 0 0 0 0 -1.0271 9.5045 -1.5222 N 0 0 0 0 0 0 0.1234 9.2621 -0.9894 N 0 0 0 0 0 0 0.0333 8.0749 -0.3447 N 0 0 0 0 0 0 1.1339 7.5642 0.3829 C 0 0 0 0 0 0 2.5111 7.8050 0.0757 C 0 0 0 0 0 0 3.2753 7.1923 0.9407 N 0 0 0 0 0 0 2.3863 6.5488 1.8165 O 0 0 0 0 0 0 1.0551 6.7958 1.4450 N 0 0 0 0 0 0 3.0616 8.5449 -0.9792 N 0 0 0 0 0 0 -3.3583 8.3820 -1.6080 C 0 0 0 0 0 0 -4.0378 7.4555 -1.1050 O 0 0 0 0 0 0 -4.2980 9.5735 2.8588 H 0 0 0 0 0 0 -5.4561 8.2849 3.1643 H 0 0 0 0 0 0 -4.5337 8.9738 4.4969 H 0 0 0 0 0 0 -3.5790 6.7825 3.8827 H 0 0 0 0 0 0 -2.4255 8.0544 3.5569 H 0 0 0 0 0 0 -3.1395 8.1201 1.1870 H 0 0 0 0 0 0 -4.2131 6.7647 1.3996 H 0 0 0 0 0 0 -3.0890 4.9283 2.8647 H 0 0 0 0 0 0 -2.9093 4.2948 1.2644 H 0 0 0 0 0 0 -0.4006 4.0927 1.6737 H 0 0 0 0 0 0 -0.6130 4.8111 3.2503 H 0 0 0 0 0 0 -0.4483 2.3404 3.4126 H 0 0 0 0 0 0 -2.0401 2.8612 3.9495 H 0 0 0 0 0 0 -1.8368 2.1460 2.3506 H 0 0 0 0 0 0 -2.4781 5.7759 -0.5501 H 0 0 0 0 0 0 -0.8754 5.5037 -0.0251 H 0 0 0 0 0 0 4.0610 8.6595 -1.0618 H 0 0 0 0 0 0 2.4844 9.0572 -1.6339 H 0 0 0 0 0 0 -2.1426 6.2623 1.4941 N 0 3 0 0 0 0 -1.3615 6.6442 2.0052 H 0 0 0 0 0 0 -3.8640 9.2374 -2.3564 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC03856259 > -18.5016 > 0.000101643 > 1 > ZINC03856259-1265 $$$$ ZINC03856497 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2158 2.0206 -3.5194 C 0 0 0 0 0 0 -0.7985 1.1520 -2.3418 C 0 0 0 0 0 0 -1.1173 -0.0343 -2.3104 O 0 0 0 0 0 0 -0.0894 1.7521 -1.3817 N 0 0 0 0 0 0 0.3854 1.1243 -0.1576 C 0 0 0 0 0 0 -0.6279 1.3105 0.9805 C 0 0 0 0 0 0 -0.0402 0.9555 2.3117 C 0 0 0 0 0 0 -0.2779 -0.2268 3.0994 C 0 0 0 0 0 0 -1.0705 -1.3866 2.9342 C 0 0 0 0 0 0 -1.1068 -2.4130 3.9095 C 0 0 0 0 0 0 -0.3258 -2.2756 5.0821 C 0 0 0 0 0 0 0.4764 -1.1343 5.2783 C 0 0 0 0 0 0 0.4936 -0.1303 4.2959 C 0 0 0 0 0 0 1.1560 1.0669 4.1988 N 0 0 0 0 0 0 1.8121 1.5618 4.7948 H 0 0 0 0 0 0 0.8522 1.7186 3.0276 C 0 0 0 0 0 0 1.5376 3.0127 2.8465 C 0 0 0 0 0 0 1.3434 3.6679 1.8008 O 0 0 0 0 0 0 -1.9497 -3.6103 3.7057 N 0 3 0 0 0 0 -2.6306 -3.6763 2.6871 O 0 0 0 0 0 0 -1.9333 -4.4849 4.5672 O 0 5 0 0 0 0 -1.8334 2.8511 -3.1779 H 0 0 0 0 0 0 -0.3381 2.4189 -4.0277 H 0 0 0 0 0 0 -1.7927 1.4364 -4.2364 H 0 0 0 0 0 0 0.1240 2.7356 -1.4637 H 0 0 0 0 0 0 0.6104 0.0673 -0.3083 H 0 0 0 0 0 0 1.3278 1.6078 0.1040 H 0 0 0 0 0 0 -0.9542 2.3513 1.0079 H 0 0 0 0 0 0 -1.5210 0.7183 0.7819 H 0 0 0 0 0 0 -1.6588 -1.4815 2.0342 H 0 0 0 0 0 0 -0.3430 -3.0507 5.8349 H 0 0 0 0 0 0 1.0746 -1.0236 6.1696 H 0 0 0 0 0 0 2.3016 3.3801 3.7703 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 33 -1 M END > ZINC03856497 > -40.0654 > 5.96467e-05 > 1 > ZINC03856497-1266 $$$$ ZINC03856622 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.0478 1.4507 0.3596 C 0 0 0 0 0 0 -0.6823 2.1073 1.5911 C 0 0 0 0 0 0 -1.2749 3.4904 1.2859 C 0 0 0 0 0 0 -1.8834 4.1391 2.4840 C 0 0 0 0 0 0 -1.3643 5.1611 3.2429 C 0 0 0 0 0 0 -2.1799 5.5502 4.3064 N 0 0 0 0 0 0 -3.2913 4.8190 4.3745 C 0 0 0 0 0 0 -3.4329 3.6185 3.1011 S 0 0 0 0 0 0 -4.2734 4.9912 5.3251 N 0 0 0 0 0 0 -4.1575 4.9619 6.7671 C 0 0 1 0 0 0 -3.1114 5.0078 7.0725 H 0 0 0 0 0 0 -4.9958 6.0512 7.4780 C 0 0 0 0 0 0 -4.3368 7.4461 7.6353 C 0 0 0 0 0 0 -4.3202 8.3421 6.3941 C 0 0 0 0 0 0 -4.0833 9.5425 6.4906 O 0 0 0 0 0 0 -4.5928 7.7941 5.2228 N 0 0 0 0 0 0 -4.6853 3.5519 7.0863 C 0 0 0 0 0 0 -5.2884 2.9737 6.1444 O 0 0 0 0 0 0 0.3609 0.4716 0.6109 H 0 0 0 0 0 0 0.7653 2.0587 -0.0376 H 0 0 0 0 0 0 -0.7826 1.3097 -0.4336 H 0 0 0 0 0 0 -1.4627 1.4547 1.9859 H 0 0 0 0 0 0 0.0662 2.1976 2.3796 H 0 0 0 0 0 0 -0.4991 4.1395 0.8781 H 0 0 0 0 0 0 -2.0330 3.3997 0.5070 H 0 0 0 0 0 0 -0.4240 5.6721 3.0988 H 0 0 0 0 0 0 -4.8405 4.0997 5.3406 H 0 0 0 0 0 0 -5.9791 6.1361 7.0136 H 0 0 0 0 0 0 -5.1996 5.6951 8.4896 H 0 0 0 0 0 0 -4.8661 7.9955 8.4139 H 0 0 0 0 0 0 -3.3128 7.3306 7.9907 H 0 0 0 0 0 0 -4.6175 6.7656 5.2075 H 0 0 0 0 0 0 -4.5437 8.3378 4.3830 H 0 0 0 0 0 0 -4.4685 3.0877 8.2198 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856622 > 10_S_9_17_12_11 > -89.8955 > 0.000103234 > 1 > 10_S_9_17_12_11 > 10_S_9_17_12_11 > ZINC03856622-1267 $$$$ ZINC03856623 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.0839 0.6856 0.4034 C 0 0 0 0 0 0 -0.6613 1.1211 1.7552 C 0 0 0 0 0 0 -2.0343 1.7953 1.6222 C 0 0 0 0 0 0 -2.5982 2.2328 2.9327 C 0 0 0 0 0 0 -2.6666 3.5104 3.4354 C 0 0 0 0 0 0 -3.2512 3.5931 4.6999 N 0 0 0 0 0 0 -3.6464 2.4011 5.1442 C 0 0 0 0 0 0 -3.2898 1.0780 4.0465 S 0 0 0 0 0 0 -4.2496 2.1917 6.3650 N 0 0 0 0 0 0 -5.4449 2.8024 6.9053 C 0 0 2 0 0 0 -5.7408 3.6672 6.3103 H 0 0 0 0 0 0 -5.3298 3.1684 8.4045 C 0 0 0 0 0 0 -4.6936 4.5423 8.7399 C 0 0 0 0 0 0 -3.1677 4.6322 8.6550 C 0 0 0 0 0 0 -2.5657 5.5723 9.1649 O 0 0 0 0 0 0 -2.5166 3.6591 8.0419 N 0 0 0 0 0 0 -6.4842 1.6901 6.6786 C 0 0 0 0 0 0 -6.0124 0.5596 6.3878 O 0 0 0 0 0 0 -0.7406 -0.0301 -0.0922 H 0 0 0 0 0 0 0.8885 0.2097 0.5322 H 0 0 0 0 0 0 0.0484 1.5384 -0.2629 H 0 0 0 0 0 0 -0.7441 0.2512 2.4085 H 0 0 0 0 0 0 0.0346 1.8052 2.2425 H 0 0 0 0 0 0 -1.9581 2.6558 0.9564 H 0 0 0 0 0 0 -2.7354 1.1083 1.1463 H 0 0 0 0 0 0 -2.3200 4.4190 2.9658 H 0 0 0 0 0 0 -4.7385 1.2568 6.3065 H 0 0 0 0 0 0 -6.3426 3.1946 8.8107 H 0 0 0 0 0 0 -4.8345 2.3664 8.9535 H 0 0 0 0 0 0 -5.1205 5.3116 8.0964 H 0 0 0 0 0 0 -4.9693 4.8142 9.7588 H 0 0 0 0 0 0 -3.0996 3.0022 7.5060 H 0 0 0 0 0 0 -1.5231 3.7073 7.9237 H 0 0 0 0 0 0 -7.6886 1.9842 6.7792 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03856623 > 10_R_9_17_12_11 > -89.9017 > 0.000103267 > 1 > 10_R_9_17_12_11 > 10_R_9_17_12_11 > ZINC03856623-1268 $$$$ ZINC03856624 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.0258 -2.7664 -4.1541 C 0 0 0 0 0 0 -4.5288 -2.6461 -4.4748 C 0 0 0 0 0 0 -5.4150 -1.8751 -3.4728 C 0 0 0 0 0 0 -5.0022 -0.4243 -3.1403 C 0 0 0 0 0 0 -3.6966 -0.1907 -2.4298 C 0 0 0 0 0 0 -2.8619 -1.0570 -1.7482 C 0 0 0 0 0 0 -1.6948 -0.4550 -1.2735 N 0 0 0 0 0 0 -1.6524 0.8475 -1.5363 C 0 0 0 0 0 0 -3.0323 1.4276 -2.4449 S 0 0 0 0 0 0 -0.6085 1.6744 -1.1834 N 0 0 0 0 0 0 -0.0075 1.8830 0.1159 C 0 0 1 0 0 0 -0.3589 1.1356 0.8283 H 0 0 0 0 0 0 1.5386 1.9371 0.0808 C 0 0 0 0 0 0 2.2846 0.5795 0.1570 C 0 0 0 0 0 0 2.3356 -0.2506 -1.1284 C 0 0 0 0 0 0 3.1222 -1.1862 -1.2399 O 0 0 0 0 0 0 1.5296 0.0830 -2.1212 N 0 0 0 0 0 0 -0.6101 3.2414 0.5173 C 0 0 0 0 0 0 -1.1864 3.8739 -0.4065 O 0 0 0 0 0 0 -3.0202 -2.5338 -1.5369 C 0 0 0 0 0 0 -2.6650 -3.3768 -2.7810 C 0 0 0 0 0 0 -2.5738 -3.3916 -4.9248 H 0 0 0 0 0 0 -2.5399 -1.7979 -4.2777 H 0 0 0 0 0 0 -4.9401 -3.6493 -4.5915 H 0 0 0 0 0 0 -4.6265 -2.1757 -5.4540 H 0 0 0 0 0 0 -5.5623 -2.4518 -2.5642 H 0 0 0 0 0 0 -6.4136 -1.8283 -3.9086 H 0 0 0 0 0 0 -5.7927 0.0238 -2.5374 H 0 0 0 0 0 0 -4.9942 0.1468 -4.0693 H 0 0 0 0 0 0 -0.9753 2.6647 -1.1935 H 0 0 0 0 0 0 1.8782 2.5199 -0.7763 H 0 0 0 0 0 0 1.8633 2.5120 0.9500 H 0 0 0 0 0 0 3.3169 0.7656 0.4534 H 0 0 0 0 0 0 1.8502 -0.0342 0.9462 H 0 0 0 0 0 0 0.7930 0.7616 -1.8856 H 0 0 0 0 0 0 1.4950 -0.4692 -2.9560 H 0 0 0 0 0 0 -4.0222 -2.7590 -1.1824 H 0 0 0 0 0 0 -2.3807 -2.8561 -0.7138 H 0 0 0 0 0 0 -3.0789 -4.3800 -2.6810 H 0 0 0 0 0 0 -1.5814 -3.5033 -2.7761 H 0 0 0 0 0 0 -0.4998 3.6037 1.7023 O 0 5 0 0 0 0 1 21 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 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 30 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 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M CHG 1 41 -1 M END > ZINC03856624 > 11_S_10_18_13_12 > -78.7651 > 6.49235e-05 > 1 > 11_S_10_18_13_12 > 11_S_10_18_13_12 > ZINC03856624-1269 $$$$ ZINC03856625 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.2126 1.4582 0.2189 C 0 0 0 0 0 0 2.7843 0.3230 1.0937 C 0 0 0 0 0 0 1.8957 -0.9314 1.1668 C 0 0 0 0 0 0 0.6954 -0.7251 2.0364 C 0 0 0 0 0 0 -0.2550 0.2537 1.8811 C 0 0 0 0 0 0 -1.4405 0.2029 3.1628 S 0 0 0 0 0 0 -0.5907 -1.1743 3.8415 C 0 0 0 0 0 0 0.5068 -1.5211 3.1686 N 0 0 0 0 0 0 -1.0079 -1.7981 4.9921 N 0 0 0 0 0 0 -1.1640 -3.2057 5.3094 C 0 0 1 0 0 0 -0.8198 -3.8287 4.4832 H 0 0 0 0 0 0 -0.4682 -3.6063 6.6365 C 0 0 0 0 0 0 1.0600 -3.6814 6.5794 C 0 0 0 0 0 0 1.7021 -4.2975 7.4256 O 0 0 0 0 0 0 1.6767 -3.0398 5.5969 N 0 0 0 0 0 0 -2.6857 -3.3508 5.4130 C 0 0 0 0 0 0 -3.3378 -2.2737 5.4082 O 0 0 0 0 0 0 -0.2966 1.3010 0.8206 C 0 0 0 0 0 0 0.9703 2.1720 0.7901 C 0 0 0 0 0 0 1.9936 1.0796 -0.7803 H 0 0 0 0 0 0 2.9957 2.2052 0.0847 H 0 0 0 0 0 0 3.0019 0.6852 2.0996 H 0 0 0 0 0 0 3.7438 0.0276 0.6685 H 0 0 0 0 0 0 2.4887 -1.7601 1.5560 H 0 0 0 0 0 0 1.5874 -1.2345 0.1661 H 0 0 0 0 0 0 -2.0275 -1.6014 5.1588 H 0 0 0 0 0 0 -0.7608 -2.9257 7.4363 H 0 0 0 0 0 0 -0.8273 -4.5921 6.9370 H 0 0 0 0 0 0 1.0790 -2.5266 4.9475 H 0 0 0 0 0 0 2.6750 -3.0552 5.5222 H 0 0 0 0 0 0 -1.1623 1.9424 0.9901 H 0 0 0 0 0 0 -0.4582 0.8338 -0.1513 H 0 0 0 0 0 0 0.7665 3.0403 0.1625 H 0 0 0 0 0 0 1.1785 2.5657 1.7862 H 0 0 0 0 0 0 -3.1594 -4.5000 5.4651 O 0 5 0 0 0 0 1 19 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856625 > 10_S_9_16_12_11 > -82.5805 > 0.000128588 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC03856625-1270 $$$$ ZINC03856626 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.5116 -6.1427 1.8418 C 0 0 0 0 0 0 -2.2187 -5.3443 1.5744 C 0 0 0 0 0 0 -2.0746 -4.0659 2.4191 C 0 0 0 0 0 0 -2.9741 -2.9691 1.9421 C 0 0 0 0 0 0 -4.3395 -3.0419 1.8163 C 0 0 0 0 0 0 -4.9966 -1.5795 1.1232 S 0 0 0 0 0 0 -3.3677 -0.9324 1.0413 C 0 0 0 0 0 0 -2.4300 -1.7592 1.5049 N 0 0 0 0 0 0 -3.1027 0.3265 0.5594 N 0 0 0 0 0 0 -2.1220 0.7870 -0.4064 C 0 0 2 0 0 0 -1.4709 -0.0313 -0.7161 H 0 0 0 0 0 0 -1.2938 1.9954 0.1030 C 0 0 0 0 0 0 -0.2446 1.6683 1.1690 C 0 0 0 0 0 0 0.6868 2.4329 1.4055 O 0 0 0 0 0 0 -0.3830 0.5394 1.8499 N 0 0 0 0 0 0 -2.9977 1.1764 -1.6015 C 0 0 0 0 0 0 -4.2378 1.1976 -1.3847 O 0 0 0 0 0 0 -5.2068 -4.2129 2.1330 C 0 0 0 0 0 0 -4.8130 -5.4766 1.3505 C 0 0 0 0 0 0 -3.4196 -7.1066 1.3400 H 0 0 0 0 0 0 -3.5919 -6.3714 2.9052 H 0 0 0 0 0 0 -2.1292 -5.1019 0.5141 H 0 0 0 0 0 0 -1.3736 -5.9936 1.8040 H 0 0 0 0 0 0 -1.0374 -3.7315 2.3725 H 0 0 0 0 0 0 -2.2688 -4.2836 3.4693 H 0 0 0 0 0 0 -3.9055 0.6584 -0.0337 H 0 0 0 0 0 0 -1.9562 2.7733 0.4832 H 0 0 0 0 0 0 -0.7655 2.4398 -0.7423 H 0 0 0 0 0 0 0.2748 0.2858 2.5609 H 0 0 0 0 0 0 -1.1969 -0.0313 1.6168 H 0 0 0 0 0 0 -6.2415 -3.9611 1.8971 H 0 0 0 0 0 0 -5.1842 -4.4093 3.2052 H 0 0 0 0 0 0 -4.7494 -5.2520 0.2844 H 0 0 0 0 0 0 -5.6199 -6.2027 1.4545 H 0 0 0 0 0 0 -2.4339 1.4114 -2.6854 O 0 5 0 0 0 0 1 19 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03856626 > 10_R_9_16_12_11 > -82.54 > 8.0862e-05 > 1 > 10_R_9_16_12_11 > 10_R_9_16_12_11 > ZINC03856626-1271 $$$$ ZINC03856627 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -6.0759 -0.5937 -3.7476 C 0 0 0 0 0 0 -5.5869 0.8688 -3.7995 C 0 0 0 0 0 0 -4.1131 1.0326 -4.2113 C 0 0 0 0 0 0 -3.1728 0.6473 -3.1128 C 0 0 0 0 0 0 -3.1301 -0.5677 -2.4753 C 0 0 0 0 0 0 -1.9605 -0.5657 -1.1794 S 0 0 0 0 0 0 -1.5694 1.1015 -1.5800 C 0 0 0 0 0 0 -2.2783 1.5873 -2.5968 N 0 0 0 0 0 0 -0.6135 1.8223 -0.8965 N 0 0 0 0 0 0 0.0111 1.6065 0.3907 C 0 0 1 0 0 0 -0.3918 0.7160 0.8729 H 0 0 0 0 0 0 1.5533 1.5339 0.3191 C 0 0 0 0 0 0 2.1568 0.2255 -0.2552 C 0 0 0 0 0 0 2.2413 0.1245 -1.7819 C 0 0 0 0 0 0 2.9271 -0.7424 -2.3143 O 0 0 0 0 0 0 1.5761 1.0077 -2.5087 N 0 0 0 0 0 0 -0.4590 2.8237 1.2030 C 0 0 0 0 0 0 -0.9999 3.7465 0.5424 O 0 0 0 0 0 0 -3.9938 -1.7526 -2.7459 C 0 0 0 0 0 0 -5.4932 -1.4447 -2.6007 C 0 0 0 0 0 0 -7.1607 -0.5802 -3.6359 H 0 0 0 0 0 0 -5.8848 -1.0816 -4.7040 H 0 0 0 0 0 0 -5.7638 1.3675 -2.8451 H 0 0 0 0 0 0 -6.1985 1.3983 -4.5303 H 0 0 0 0 0 0 -3.9410 2.0738 -4.4874 H 0 0 0 0 0 0 -3.9044 0.4499 -5.1084 H 0 0 0 0 0 0 -0.9573 2.7844 -0.6627 H 0 0 0 0 0 0 1.9503 2.4088 -0.1980 H 0 0 0 0 0 0 1.9242 1.6298 1.3410 H 0 0 0 0 0 0 3.1746 0.1193 0.1204 H 0 0 0 0 0 0 1.6045 -0.6350 0.1223 H 0 0 0 0 0 0 0.8981 1.5863 -2.0003 H 0 0 0 0 0 0 1.5899 0.9631 -3.5102 H 0 0 0 0 0 0 -3.7289 -2.5500 -2.0506 H 0 0 0 0 0 0 -3.7824 -2.1427 -3.7418 H 0 0 0 0 0 0 -5.6865 -0.9713 -1.6366 H 0 0 0 0 0 0 -6.0319 -2.3926 -2.5811 H 0 0 0 0 0 0 -0.2857 2.7980 2.4353 O 0 5 0 0 0 0 1 20 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 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 27 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 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 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03856627 > 10_S_9_17_12_11 > -84.322 > 0.000123104 > 1 > 10_S_9_17_12_11 > 10_S_9_17_12_11 > ZINC03856627-1272 $$$$ ZINC03856628 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.0267 2.2746 0.4645 C 0 0 0 0 0 0 1.3254 2.4223 1.9710 C 0 0 0 0 0 0 2.1880 1.2928 2.5615 C 0 0 0 0 0 0 1.4156 0.0229 2.7345 C 0 0 0 0 0 0 0.7453 -0.6536 1.7461 C 0 0 0 0 0 0 -0.1204 -2.0272 2.3879 S 0 0 0 0 0 0 0.5066 -1.6332 3.9834 C 0 0 0 0 0 0 1.2590 -0.5330 4.0062 N 0 0 0 0 0 0 0.1664 -2.3355 5.1221 N 0 0 0 0 0 0 -1.1410 -2.7705 5.5707 C 0 0 2 0 0 0 -1.9282 -2.2030 5.0732 H 0 0 0 0 0 0 -1.3035 -2.7120 7.1083 C 0 0 0 0 0 0 -1.7665 -1.3585 7.7065 C 0 0 0 0 0 0 -0.7192 -0.2447 7.7980 C 0 0 0 0 0 0 -0.9302 0.7539 8.4797 O 0 0 0 0 0 0 0.4201 -0.3925 7.1440 N 0 0 0 0 0 0 -1.2041 -4.2149 5.0525 C 0 0 0 0 0 0 -0.1122 -4.6755 4.6343 O 0 0 0 0 0 0 0.6546 -0.2788 0.3059 C 0 0 0 0 0 0 0.0676 1.1259 0.0902 C 0 0 0 0 0 0 1.9606 2.1708 -0.0891 H 0 0 0 0 0 0 0.5816 3.2079 0.1178 H 0 0 0 0 0 0 0.3987 2.5188 2.5390 H 0 0 0 0 0 0 1.8615 3.3609 2.1129 H 0 0 0 0 0 0 2.5756 1.6168 3.5282 H 0 0 0 0 0 0 3.0630 1.1191 1.9352 H 0 0 0 0 0 0 0.3400 -3.3448 4.8441 H 0 0 0 0 0 0 -2.0641 -3.4439 7.3865 H 0 0 0 0 0 0 -0.3936 -3.0607 7.5986 H 0 0 0 0 0 0 -2.6201 -0.9818 7.1431 H 0 0 0 0 0 0 -2.1287 -1.5331 8.7196 H 0 0 0 0 0 0 0.4689 -1.1676 6.4674 H 0 0 0 0 0 0 1.1073 0.3365 7.1393 H 0 0 0 0 0 0 0.0268 -1.0066 -0.2099 H 0 0 0 0 0 0 1.6390 -0.3534 -0.1567 H 0 0 0 0 0 0 -0.1804 1.2285 -0.9668 H 0 0 0 0 0 0 -0.8762 1.2237 0.6291 H 0 0 0 0 0 0 -2.3057 -4.7916 5.0495 O 0 5 0 0 0 0 1 20 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 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 27 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 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 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03856628 > 10_R_9_17_12_11 > -85.1493 > 0.000154029 > 1 > 10_R_9_17_12_11 > 10_R_9_17_12_11 > ZINC03856628-1273 $$$$ ZINC03857062 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -6.6346 -2.5557 0.0045 C 0 0 0 0 0 0 -6.0061 -2.4973 -1.3808 C 0 0 0 0 0 0 -6.1513 -1.5150 -2.0999 O 0 0 0 0 0 0 -5.2422 -3.6063 -1.7280 N 0 0 0 0 0 0 -4.1804 -3.7084 -3.0684 S 0 0 0 0 0 0 -4.8980 -3.2706 -4.2745 O 0 0 0 0 0 0 -3.5995 -5.0585 -3.0013 O 0 0 0 0 0 0 -2.9024 -2.5261 -2.6380 C 0 0 0 0 0 0 -1.7797 -2.9598 -1.9075 C 0 0 0 0 0 0 -0.7899 -2.0323 -1.5275 C 0 0 0 0 0 0 -0.9181 -0.6669 -1.8838 C 0 0 0 0 0 0 -2.0488 -0.2471 -2.6180 C 0 0 0 0 0 0 -3.0389 -1.1737 -3.0018 C 0 0 0 0 0 0 0.0120 0.3381 -1.5116 N 0 0 0 0 0 0 1.2862 0.2426 -1.1009 C 0 0 0 0 0 0 1.8602 -0.8329 -0.9262 O 0 0 0 0 0 0 1.9354 1.5182 -0.8115 C 0 0 0 0 0 0 1.6257 2.7414 -1.3060 C 0 0 0 0 0 0 0.5476 3.1781 -2.3200 C 0 0 0 0 0 0 -0.6215 2.8472 -2.0257 O 0 0 0 0 0 0 -5.8624 -2.5587 0.7734 H 0 0 0 0 0 0 -7.2702 -1.6843 0.1642 H 0 0 0 0 0 0 -7.2483 -3.4498 0.1108 H 0 0 0 0 0 0 -5.0131 -4.3169 -1.0421 H 0 0 0 0 0 0 -1.6810 -3.9998 -1.6361 H 0 0 0 0 0 0 0.0536 -2.3856 -0.9548 H 0 0 0 0 0 0 -2.1571 0.7967 -2.8864 H 0 0 0 0 0 0 -3.9077 -0.8505 -3.5574 H 0 0 0 0 0 0 -0.2973 1.3132 -1.6614 H 0 0 0 0 0 0 2.7628 1.4736 -0.1222 H 0 0 0 0 0 0 2.2320 3.5601 -0.9555 H 0 0 0 0 0 0 0.9594 3.7656 -3.3370 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03857062 > -82.641 > 7.2349e-05 > 1 > ZINC03857062-1274 $$$$ ZINC03857147 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -2.1172 -2.7587 0.3526 C 0 0 0 0 0 0 -2.7735 -1.4584 0.7948 C 0 0 0 0 0 0 -3.9377 -1.4769 1.1887 O 0 0 0 0 0 0 -2.0043 -0.3607 0.6943 N 0 0 0 0 0 0 -2.2776 0.9861 0.9816 C 0 0 0 0 0 0 -1.4364 1.9525 0.5206 C 0 0 0 0 0 0 -1.6715 3.3835 0.7783 C 0 0 0 0 0 0 -2.8361 4.0166 0.2951 C 0 0 0 0 0 0 -3.0530 5.3893 0.5258 C 0 0 0 0 0 0 -2.1049 6.1589 1.2386 C 0 0 0 0 0 0 -0.9351 5.5218 1.7146 C 0 0 0 0 0 0 -0.7191 4.1483 1.4848 C 0 0 0 0 0 0 -2.3304 7.5992 1.4807 N 0 3 0 0 0 0 -1.4785 8.2191 2.1098 O 0 0 0 0 0 0 -3.3544 8.1088 1.0375 O 0 5 0 0 0 0 -0.3017 1.7845 -0.2785 N 0 0 0 0 0 0 0.0235 0.6156 -0.9944 N 0 0 0 0 0 0 1.1008 -0.1385 -0.7561 C 0 0 0 0 0 0 1.4128 -1.0910 -1.4434 O 0 0 0 0 0 0 1.7705 0.2059 0.3263 N 0 0 0 0 0 0 -3.4977 1.2775 1.8615 C 0 0 0 0 0 0 -4.6812 1.1730 1.1031 O 0 0 0 0 0 0 -1.7750 -2.6864 -0.6800 H 0 0 0 0 0 0 -1.2631 -2.9915 0.9886 H 0 0 0 0 0 0 -2.8254 -3.5853 0.4185 H 0 0 0 0 0 0 -1.1056 -0.4883 0.2543 H 0 0 0 0 0 0 -3.5769 3.4418 -0.2453 H 0 0 0 0 0 0 -3.9571 5.8509 0.1546 H 0 0 0 0 0 0 -0.1983 6.0905 2.2639 H 0 0 0 0 0 0 0.1777 3.6810 1.8651 H 0 0 0 0 0 0 0.1477 2.6314 -0.6067 H 0 0 0 0 0 0 -0.5276 0.4428 -1.8273 H 0 0 0 0 0 0 1.4331 0.9747 0.8791 H 0 0 0 0 0 0 2.5895 -0.3278 0.5671 H 0 0 0 0 0 0 -3.5393 0.5790 2.6987 H 0 0 0 0 0 0 -3.4451 2.2646 2.3197 H 0 0 0 0 0 0 -4.8128 0.2373 0.9629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03857147 > -63.2228 > 6.23449e-05 > 1 > ZINC03857147-1275 $$$$ ZINC03857355 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2238 4.0083 -2.3400 C 0 0 0 0 0 0 -0.3639 3.1638 -1.7449 C 0 0 0 0 0 0 -0.8083 1.7808 -1.2109 C 0 0 2 0 0 0 -1.8247 1.9188 -0.8371 H 0 0 0 0 0 0 0.0391 1.2526 -0.0038 C 0 0 1 0 0 0 0.1358 0.1671 -0.0674 H 0 0 0 0 0 0 1.3936 1.7695 -0.0610 N 0 0 0 0 0 0 1.8460 2.8126 -0.7501 C 0 0 0 0 0 0 3.1272 3.0718 -0.5578 N 0 0 0 0 0 0 3.4185 2.0791 0.3390 C 0 0 0 0 0 0 2.4151 1.2638 0.6666 N 0 0 0 0 0 0 4.7901 1.8617 0.8779 C 0 0 0 0 0 0 5.6180 0.9400 -0.0273 C 0 0 0 0 0 0 7.0306 0.6988 0.5143 C 0 0 0 0 0 0 7.7268 -0.1447 -0.3774 O 0 0 0 0 0 0 0.9670 3.5221 -1.5503 N 0 0 0 0 0 0 -0.6075 1.5471 1.3514 C 0 0 0 0 0 0 -1.2202 0.5186 2.0906 C 0 0 0 0 0 0 -1.8067 0.8343 3.3276 C 0 0 0 0 0 0 -1.7561 2.1649 3.7755 C 0 0 0 0 0 0 -1.1741 3.1562 3.0746 N 0 0 0 0 0 0 -0.6104 2.8480 1.8913 C 0 0 0 0 0 0 -0.9837 0.6760 -2.2764 C 0 0 0 0 0 0 -1.5075 -0.3939 -1.9906 O 0 0 0 0 0 0 -0.5572 0.9043 -3.5145 N 0 0 0 0 0 0 -0.9179 4.9824 -2.6947 H 0 0 0 0 0 0 -2.2630 3.7405 -2.4766 H 0 0 0 0 0 0 5.2831 2.8285 0.9838 H 0 0 0 0 0 0 4.7136 1.4375 1.8797 H 0 0 0 0 0 0 5.1007 -0.0143 -0.1386 H 0 0 0 0 0 0 5.6771 1.3760 -1.0257 H 0 0 0 0 0 0 7.5710 1.6412 0.6173 H 0 0 0 0 0 0 6.9912 0.2314 1.4995 H 0 0 0 0 0 0 8.5956 -0.3071 -0.0395 H 0 0 0 0 0 0 1.3344 4.3808 -1.9333 H 0 0 0 0 0 0 -1.2452 -0.4952 1.7174 H 0 0 0 0 0 0 -2.2866 0.0725 3.9236 H 0 0 0 0 0 0 -2.1978 2.4413 4.7216 H 0 0 0 0 0 0 -0.1554 3.6689 1.3567 H 0 0 0 0 0 0 -0.1285 1.7891 -3.7392 H 0 0 0 0 0 0 -0.6738 0.1776 -4.2026 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 16 1 0 0 0 2 3 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 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 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 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03857355 > 3_S_23_2_5_4 > 5_R_7_17_3_6 > -37.1318 > 6.12969e-05 > 1 > 3_S_23_2_5_4 > 5_R_7_17_3_6 > 3_S_23_2_5_4 > 5_R_7_17_3_6 > ZINC03857355-1276 $$$$ ZINC03857357 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2487 1.8857 3.8783 C 0 0 0 0 0 0 0.2295 2.0461 2.6326 C 0 0 0 0 0 0 -0.6708 1.9023 1.3823 C 0 0 2 0 0 0 -1.3777 1.1024 1.6120 H 0 0 0 0 0 0 0.0926 1.4608 0.0927 C 0 0 1 0 0 0 -0.3879 1.8783 -0.7941 H 0 0 0 0 0 0 1.4470 1.9795 0.1021 N 0 0 0 0 0 0 2.1639 2.3413 1.1587 C 0 0 0 0 0 0 3.3977 2.7167 0.8720 N 0 0 0 0 0 0 3.3687 2.5478 -0.4862 C 0 0 0 0 0 0 2.2166 2.1192 -1.0036 N 0 0 0 0 0 0 4.5238 2.8891 -1.3628 C 0 0 0 0 0 0 4.4960 4.3617 -1.7929 C 0 0 0 0 0 0 5.6716 4.7307 -2.7033 C 0 0 0 0 0 0 5.5800 6.0981 -3.0396 O 0 0 0 0 0 0 1.5798 2.3051 2.4139 N 0 0 0 0 0 0 0.0843 -0.0554 -0.0732 C 0 0 0 0 0 0 0.7596 -0.8996 0.8326 C 0 0 0 0 0 0 0.7065 -2.2894 0.6329 C 0 0 0 0 0 0 0.0332 -2.8627 -0.3815 N 0 0 0 0 0 0 -0.6175 -2.0583 -1.2431 C 0 0 0 0 0 0 -0.6250 -0.6578 -1.1304 C 0 0 0 0 0 0 -1.5945 3.0947 1.0693 C 0 0 0 0 0 0 -2.4789 2.9979 0.2279 O 0 0 0 0 0 0 -1.4153 4.2347 1.7281 N 0 0 0 0 0 0 0.3850 1.9638 4.7504 H 0 0 0 0 0 0 -1.2936 1.6636 4.0493 H 0 0 0 0 0 0 5.4480 2.6698 -0.8275 H 0 0 0 0 0 0 4.5073 2.2398 -2.2389 H 0 0 0 0 0 0 3.5562 4.5688 -2.3071 H 0 0 0 0 0 0 4.5067 4.9953 -0.9047 H 0 0 0 0 0 0 6.6225 4.5445 -2.2016 H 0 0 0 0 0 0 5.6562 4.1312 -3.6150 H 0 0 0 0 0 0 6.2947 6.3265 -3.6163 H 0 0 0 0 0 0 2.2059 2.4824 3.1856 H 0 0 0 0 0 0 1.3125 -0.4980 1.6686 H 0 0 0 0 0 0 1.2163 -2.9592 1.3096 H 0 0 0 0 0 0 -1.1511 -2.5458 -2.0456 H 0 0 0 0 0 0 -1.1684 -0.0623 -1.8499 H 0 0 0 0 0 0 -0.6852 4.3039 2.4202 H 0 0 0 0 0 0 -2.0219 5.0104 1.5138 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 16 1 0 0 0 2 3 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 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 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 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03857357 > 3_S_23_2_5_4 > 5_R_7_17_3_6 > -52.856 > 3.75536e-05 > 1 > 3_S_23_2_5_4 > 5_R_7_17_3_6 > 3_S_23_2_5_4 > 5_R_7_17_3_6 > ZINC03857357-1277 $$$$ ZINC03857509 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -0.6264 8.4347 -1.4366 C 0 0 0 0 0 0 -1.7441 7.7380 -0.9074 O 0 0 0 0 0 0 -1.6958 6.3596 -0.8437 C 0 0 0 0 0 0 -0.5351 5.6190 -1.1821 C 0 0 0 0 0 0 -0.5101 4.2191 -1.0501 C 0 0 0 0 0 0 -1.6404 3.5156 -0.5875 C 0 0 0 0 0 0 -2.8048 4.2393 -0.2724 C 0 0 0 0 0 0 -2.8351 5.6432 -0.3915 C 0 0 0 0 0 0 -4.3581 6.4705 0.1129 S 0 0 0 0 0 0 -4.5095 7.7585 -0.5812 O 0 0 0 0 0 0 -5.4554 5.4918 0.0956 O 0 0 0 0 0 0 -4.0651 6.8156 1.7705 N 0 0 2 0 0 0 -3.0151 7.7768 2.1105 C 0 0 0 0 0 0 -3.1155 8.1993 3.5834 C 0 0 0 0 0 0 -1.9965 9.1708 3.9826 C 0 0 0 0 0 0 -2.1509 9.5521 5.3351 O 0 0 0 0 0 0 -1.6253 2.0601 -0.3688 C 0 0 0 0 0 0 -0.6104 1.3127 0.1102 C 0 0 0 0 0 0 0.7737 1.7867 0.6121 C 0 0 0 0 0 0 1.6986 1.7412 -0.2263 O 0 0 0 0 0 0 -0.8496 9.5011 -1.4624 H 0 0 0 0 0 0 0.2591 8.2985 -0.8144 H 0 0 0 0 0 0 -0.4057 8.1199 -2.4575 H 0 0 0 0 0 0 0.3703 6.0939 -1.5250 H 0 0 0 0 0 0 0.3949 3.6825 -1.3006 H 0 0 0 0 0 0 -3.6745 3.7175 0.0976 H 0 0 0 0 0 0 -4.0109 5.9450 2.2967 H 0 0 0 0 0 0 -2.0414 7.3288 1.9071 H 0 0 0 0 0 0 -3.1070 8.6502 1.4623 H 0 0 0 0 0 0 -4.0855 8.6661 3.7617 H 0 0 0 0 0 0 -3.0723 7.3182 4.2252 H 0 0 0 0 0 0 -1.0213 8.6996 3.8491 H 0 0 0 0 0 0 -2.0189 10.0606 3.3517 H 0 0 0 0 0 0 -1.4074 10.0768 5.5923 H 0 0 0 0 0 0 -2.5284 1.5398 -0.6468 H 0 0 0 0 0 0 -0.7646 0.2487 0.1784 H 0 0 0 0 0 0 0.8199 2.1665 1.8008 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 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 17 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 13 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 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03857509 > -4.24943 > 0.000145012 > 1 > 12_S_9_13_27 > 12_S_9_13_27 > ZINC03857509-1278 $$$$ ZINC03857733 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -1.1486 8.3499 -2.5613 C 0 0 0 0 0 0 -2.3086 7.5506 -2.3958 O 0 0 0 0 0 0 -2.0605 6.3417 -1.7973 C 0 0 0 0 0 0 -1.3834 5.3388 -2.5219 C 0 0 0 0 0 0 -1.1164 4.0915 -1.9287 C 0 0 0 0 0 0 -1.5332 3.8189 -0.6108 C 0 0 0 0 0 0 -2.2406 4.8118 0.1038 C 0 0 0 0 0 0 -2.4927 6.0734 -0.4757 C 0 0 0 0 0 0 -3.3352 7.3668 0.4649 S 0 0 0 0 0 0 -2.5230 8.5940 0.4286 O 0 0 0 0 0 0 -4.7419 7.3983 0.0370 O 0 0 0 0 0 0 -3.3485 6.8507 2.1003 N 0 0 2 0 0 0 -2.1125 6.7815 2.8759 C 0 0 0 0 0 0 -2.4609 6.2416 4.2664 C 0 0 0 0 0 0 -3.2470 5.0727 4.1271 O 0 0 0 0 0 0 -1.1571 2.5257 -0.0142 C 0 0 0 0 0 0 -0.7936 2.2775 1.2602 C 0 0 0 0 0 0 -0.6306 3.2838 2.4169 C 0 0 0 0 0 0 0.3847 4.0067 2.3931 O 0 0 0 0 0 0 -1.4387 9.3459 -2.8954 H 0 0 0 0 0 0 -0.6044 8.4595 -1.6217 H 0 0 0 0 0 0 -0.4756 7.9274 -3.3079 H 0 0 0 0 0 0 -1.0585 5.5298 -3.5331 H 0 0 0 0 0 0 -0.5684 3.3432 -2.4822 H 0 0 0 0 0 0 -2.5840 4.6034 1.1043 H 0 0 0 0 0 0 -3.9205 6.0201 2.2655 H 0 0 0 0 0 0 -1.3890 6.1323 2.3825 H 0 0 0 0 0 0 -1.6592 7.7711 2.9400 H 0 0 0 0 0 0 -1.5539 6.0081 4.8265 H 0 0 0 0 0 0 -3.0214 6.9829 4.8365 H 0 0 0 0 0 0 -2.6451 4.3661 3.8142 H 0 0 0 0 0 0 -1.1967 1.6802 -0.6829 H 0 0 0 0 0 0 -0.5718 1.2568 1.5247 H 0 0 0 0 0 0 -1.5803 3.3327 3.2264 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03857733 > -35.8463 > 8.47252e-05 > 1 > 12_S_9_13_26 > 12_S_9_13_26 > ZINC03857733-1279 $$$$ ZINC03858165 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.8871 4.1962 0.0388 C 0 0 0 0 0 0 1.4592 3.6390 0.0194 C 0 0 0 0 0 0 1.4279 2.1040 0.0168 C 0 0 0 0 0 0 -0.0022 1.5460 -0.0025 C 0 0 0 0 0 0 -0.0329 0.0112 -0.0034 C 0 0 0 0 0 0 -1.4635 -0.5482 -0.0233 C 0 0 0 0 0 0 -1.4685 -2.0061 -0.0325 N 0 0 0 0 0 0 -1.3954 -2.8714 1.0569 C 0 0 0 0 0 0 -1.2885 -2.5811 2.4866 C 0 0 0 0 0 0 -1.2441 -1.4411 2.9423 O 0 0 0 0 0 0 -1.2412 -3.6844 3.2560 N 0 0 0 0 0 0 -1.1679 -3.5395 4.2484 H 0 0 0 0 0 0 -1.2792 -4.9780 2.8419 C 0 0 0 0 0 0 -1.2254 -5.8814 3.6742 O 0 0 0 0 0 0 -1.3764 -5.2187 1.4970 N 0 0 0 0 0 0 -1.4349 -4.1380 0.5762 C 0 0 0 0 0 0 -1.5240 -4.1402 -0.8109 N 0 0 0 0 0 0 -1.5321 -2.8382 -1.0997 C 0 0 0 0 0 0 -1.5882 -2.3414 -2.3926 N 0 0 0 0 0 0 -1.6094 -3.1325 -3.5515 N 0 0 0 0 0 0 -1.4185 -6.5939 0.9981 C 0 0 0 0 0 0 2.8791 5.2866 0.0409 H 0 0 0 0 0 0 3.4276 3.8677 0.9271 H 0 0 0 0 0 0 3.4508 3.8710 -0.8361 H 0 0 0 0 0 0 0.9377 4.0193 -0.8600 H 0 0 0 0 0 0 0.9154 4.0159 0.8868 H 0 0 0 0 0 0 1.9520 1.7295 0.8976 H 0 0 0 0 0 0 1.9767 1.7313 -0.8495 H 0 0 0 0 0 0 -0.5272 1.9233 -0.8811 H 0 0 0 0 0 0 -0.5474 1.9177 0.8667 H 0 0 0 0 0 0 0.5197 -0.3650 -0.8656 H 0 0 0 0 0 0 0.4881 -0.3598 0.8807 H 0 0 0 0 0 0 -2.0250 -0.1970 0.8428 H 0 0 0 0 0 0 -2.0074 -0.1805 -0.8934 H 0 0 0 0 0 0 -1.5376 -1.3392 -2.5110 H 0 0 0 0 0 0 -1.0278 -3.9538 -3.3818 H 0 0 0 0 0 0 -2.5584 -3.4728 -3.7002 H 0 0 0 0 0 0 -2.2664 -7.1294 1.4270 H 0 0 0 0 0 0 -1.5135 -6.6410 -0.0868 H 0 0 0 0 0 0 -0.5073 -7.1261 1.2738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03858165 > -29.8869 > 7.00911e-05 > 1 > ZINC03858165-1280 $$$$ ZINC03858165 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.8371 4.2106 -0.0358 C 0 0 0 0 0 0 1.4162 3.6355 -0.0328 C 0 0 0 0 0 0 1.4040 2.1005 -0.0122 C 0 0 0 0 0 0 -0.0197 1.5256 -0.0091 C 0 0 0 0 0 0 -0.0331 -0.0086 0.0128 C 0 0 0 0 0 0 -1.4590 -0.5780 0.0153 C 0 0 0 0 0 0 -1.4574 -2.0508 0.0343 N 0 0 0 0 0 0 -1.3769 -2.8946 1.1149 C 0 0 0 0 0 0 -1.2616 -2.6294 2.5800 C 0 0 0 0 0 0 -1.2226 -1.4955 3.0426 O 0 0 0 0 0 0 -1.2034 -3.7424 3.3335 N 0 0 0 0 0 0 -1.1257 -3.6039 4.3294 H 0 0 0 0 0 0 -1.2348 -5.0303 2.9126 C 0 0 0 0 0 0 -1.1713 -5.9409 3.7276 O 0 0 0 0 0 0 -1.3375 -5.2647 1.5685 N 0 0 0 0 0 0 -1.4073 -4.1690 0.6680 C 0 0 0 0 0 0 -1.5271 -2.8302 -1.0641 C 0 0 0 0 0 0 -1.5984 -2.4275 -2.3315 N 0 0 0 0 0 0 -1.6666 -3.2960 -3.4420 N 0 0 0 0 0 0 -1.3728 -6.6459 1.0763 C 0 0 0 0 0 0 2.8150 5.3009 -0.0499 H 0 0 0 0 0 0 3.3913 3.9041 0.8521 H 0 0 0 0 0 0 3.3973 3.8811 -0.9114 H 0 0 0 0 0 0 0.8823 3.9980 -0.9124 H 0 0 0 0 0 0 0.8771 4.0206 0.8341 H 0 0 0 0 0 0 1.9425 1.7482 0.8690 H 0 0 0 0 0 0 1.9501 1.7241 -0.8785 H 0 0 0 0 0 0 -0.5564 1.8863 -0.8878 H 0 0 0 0 0 0 -0.5599 1.9071 0.8592 H 0 0 0 0 0 0 0.5167 -0.3855 -0.8509 H 0 0 0 0 0 0 0.5031 -0.3555 0.8975 H 0 0 0 0 0 0 -2.0119 -0.2225 0.8864 H 0 0 0 0 0 0 -2.0174 -0.2320 -0.8559 H 0 0 0 0 0 0 -1.5921 -1.4316 -2.5379 H 0 0 0 0 0 0 -2.5234 -3.1205 -3.9711 H 0 0 0 0 0 0 -0.8793 -3.1228 -4.0704 H 0 0 0 0 0 0 -2.2161 -7.1864 1.5116 H 0 0 0 0 0 0 -1.4660 -6.7133 -0.0070 H 0 0 0 0 0 0 -0.4620 -7.1770 1.3611 H 0 0 0 0 0 0 -1.5025 -4.1208 -0.6961 N 0 3 0 0 0 0 -1.5426 -4.8839 -1.3594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 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 40 1 0 0 0 17 18 1 0 0 0 17 40 2 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 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03858165 > -13.1968 > 8.36222e-05 > 1 > ZINC03858165-1281 $$$$ ZINC03858259 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.5308 9.2644 1.2197 C 0 0 0 0 0 0 -0.1857 7.9050 1.2006 C 0 0 0 0 0 0 -0.6403 7.6969 2.5156 O 0 0 0 0 0 0 -1.7699 6.9684 2.7337 C 0 0 0 0 0 0 -2.2413 6.8162 3.8620 O 0 0 0 0 0 0 -2.4670 6.3514 1.5209 C 0 0 0 0 0 0 -1.9753 4.9326 1.2748 C 0 0 0 0 0 0 -2.1709 4.2667 0.2087 N 0 0 0 0 0 0 -1.5592 2.9464 0.0958 C 0 0 1 0 0 0 -1.7896 2.3422 0.9758 H 0 0 0 0 0 0 -2.1354 2.2301 -1.1413 C 0 0 0 0 0 0 -3.6408 1.8937 -1.0449 C 0 0 0 0 0 0 -4.1929 1.1740 -2.2787 C 0 0 0 0 0 0 -5.3601 0.8012 -2.3200 O 0 0 0 0 0 0 -3.3756 0.9551 -3.3026 N 0 0 0 0 0 0 -0.0105 3.0356 0.0211 C 0 0 0 0 0 0 0.5368 2.9302 -1.0982 O 0 0 0 0 0 0 -2.3224 7.2916 0.3179 C 0 0 0 0 0 0 -3.2574 7.4417 -0.4711 O 0 0 0 0 0 0 -1.1685 8.0056 0.2028 O 0 0 0 0 0 0 0.8415 6.8177 0.8153 C 0 0 0 0 0 0 1.3422 9.2525 1.9483 H 0 0 0 0 0 0 0.9451 9.4857 0.2353 H 0 0 0 0 0 0 -0.1719 10.0535 1.4893 H 0 0 0 0 0 0 -1.4099 4.5077 2.1107 H 0 0 0 0 0 0 -3.5292 6.2894 1.7532 H 0 0 0 0 0 0 -1.9450 2.8543 -2.0163 H 0 0 0 0 0 0 -1.5707 1.3080 -1.2919 H 0 0 0 0 0 0 -3.8257 1.2702 -0.1704 H 0 0 0 0 0 0 -4.2172 2.8081 -0.9027 H 0 0 0 0 0 0 -2.4218 1.2840 -3.2339 H 0 0 0 0 0 0 -3.7262 0.4870 -4.1190 H 0 0 0 0 0 0 0.4017 5.8310 0.7340 H 0 0 0 0 0 0 1.2883 7.0489 -0.1520 H 0 0 0 0 0 0 1.6364 6.7659 1.5595 H 0 0 0 0 0 0 0.5877 3.2573 1.0976 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03858259 > 9_S_8_16_11_10 > -36.6988 > 6.74835e-05 > 1 > 9_S_8_16_11_10 > 9_S_8_16_11_10 > ZINC03858259-1282 $$$$ ZINC03858259 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -2.0773 7.7213 -0.9272 C 0 0 0 0 0 0 -0.5895 7.9556 -0.5529 C 0 0 0 0 0 0 -0.4016 7.7535 0.8277 O 0 0 0 0 0 0 -0.1720 6.4895 1.2788 C 0 0 0 0 0 0 0.0529 6.2427 2.4644 O 0 0 0 0 0 0 -0.2194 5.3761 0.2205 C 0 0 0 0 0 0 0.3555 4.0703 0.7245 C 0 0 0 0 0 0 -1.6294 2.6912 0.2017 C 0 0 1 0 0 0 -2.2488 3.4273 0.7148 H 0 0 0 0 0 0 -1.8533 2.6893 -1.3342 C 0 0 0 0 0 0 -3.2942 2.3774 -1.7848 C 0 0 0 0 0 0 -4.3242 3.2317 -1.0509 C 0 0 0 0 0 0 -4.5512 4.3865 -1.3970 O 0 0 0 0 0 0 -4.8920 2.6834 0.0133 N 0 0 0 0 0 0 -1.8360 1.3342 0.8847 C 0 0 0 0 0 0 -0.7907 0.8384 1.3868 O 0 0 0 0 0 0 0.4914 5.8897 -1.0430 C 0 0 0 0 0 0 1.2293 5.1627 -1.7095 O 0 0 0 0 0 0 0.2432 7.1840 -1.3849 O 0 0 0 0 0 0 -0.2272 9.4227 -0.8247 C 0 0 0 0 0 0 -2.7148 8.3784 -0.3335 H 0 0 0 0 0 0 -2.2348 7.9642 -1.9792 H 0 0 0 0 0 0 -2.4181 6.7011 -0.7719 H 0 0 0 0 0 0 1.3126 4.0584 1.2324 H 0 0 0 0 0 0 -1.2607 5.2060 -0.0329 H 0 0 0 0 0 0 -1.5685 3.6528 -1.7540 H 0 0 0 0 0 0 -1.1880 1.9565 -1.7929 H 0 0 0 0 0 0 -3.3965 2.5494 -2.8567 H 0 0 0 0 0 0 -3.5199 1.3208 -1.6289 H 0 0 0 0 0 0 -4.4591 1.8201 0.3812 H 0 0 0 0 0 0 -5.5831 3.1808 0.5456 H 0 0 0 0 0 0 0.8167 9.6070 -0.5674 H 0 0 0 0 0 0 -0.3724 9.6604 -1.8795 H 0 0 0 0 0 0 -0.8548 10.0857 -0.2273 H 0 0 0 0 0 0 -3.0004 0.9032 0.9606 O 0 5 0 0 0 0 -0.2562 2.9397 0.5709 N 0 3 0 0 0 0 -0.0579 2.0162 1.0689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 36 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03858259 > 8_S_36_15_10_9 > -116.254 > 0.000127297 > 1 > 8_S_36_15_10_9 > 8_S_36_15_10_9 > ZINC03858259-1283 $$$$ ZINC03858260 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -1.1448 -1.0245 0.0742 C 0 0 0 0 0 0 -0.0599 0.0607 0.0027 C 0 0 0 0 0 0 -0.5258 1.1306 0.7845 O 0 0 0 0 0 0 0.3785 2.0173 1.2906 C 0 0 0 0 0 0 0.0144 2.9671 1.9867 O 0 0 0 0 0 0 1.8493 1.7713 0.9019 C 0 0 0 0 0 0 2.8430 2.5901 1.7186 C 0 0 0 0 0 0 3.0645 3.8228 1.4830 N 0 0 0 0 0 0 4.1553 4.4798 2.2006 C 0 0 2 0 0 0 4.0954 4.2646 3.2698 H 0 0 0 0 0 0 4.0703 6.0176 1.9994 C 0 0 0 0 0 0 3.3632 6.8257 3.1199 C 0 0 0 0 0 0 1.8428 6.6764 3.2256 C 0 0 0 0 0 0 1.1935 7.3977 3.9762 O 0 0 0 0 0 0 1.2492 5.7604 2.4790 N 0 0 0 0 0 0 5.5441 3.9556 1.7442 C 0 0 0 0 0 0 5.6400 3.4492 0.6029 O 0 0 0 0 0 0 2.1148 0.2539 0.9578 C 0 0 0 0 0 0 3.1517 -0.2342 1.4065 O 0 0 0 0 0 0 1.1236 -0.5402 0.4600 O 0 0 0 0 0 0 0.1083 0.5124 -1.4717 C 0 0 0 0 0 0 -2.0956 -0.6339 -0.2902 H 0 0 0 0 0 0 -0.8597 -1.8847 -0.5327 H 0 0 0 0 0 0 -1.2748 -1.3535 1.1060 H 0 0 0 0 0 0 3.3833 2.0439 2.4981 H 0 0 0 0 0 0 1.9941 2.0985 -0.1237 H 0 0 0 0 0 0 5.0855 6.4148 1.9400 H 0 0 0 0 0 0 3.6362 6.2491 1.0262 H 0 0 0 0 0 0 3.8005 6.5691 4.0851 H 0 0 0 0 0 0 3.5697 7.8853 2.9701 H 0 0 0 0 0 0 1.8620 5.1219 1.9633 H 0 0 0 0 0 0 0.2656 5.5783 2.5663 H 0 0 0 0 0 0 0.8638 1.2823 -1.6024 H 0 0 0 0 0 0 0.3931 -0.3415 -2.0877 H 0 0 0 0 0 0 -0.8374 0.9048 -1.8471 H 0 0 0 0 0 0 6.4754 4.0665 2.5680 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03858260 > 9_R_8_16_11_10 > -34.3039 > 8.99246e-05 > 1 > 9_R_8_16_11_10 > 9_R_8_16_11_10 > ZINC03858260-1284 $$$$ ZINC03858260 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.6825 -0.1638 -1.5347 C 0 0 0 0 0 0 -0.4381 0.6507 -1.1530 C 0 0 0 0 0 0 -0.8425 1.9979 -1.1244 O 0 0 0 0 0 0 -0.1205 2.8837 -0.3834 C 0 0 0 0 0 0 -0.4327 4.0711 -0.2937 O 0 0 0 0 0 0 1.1240 2.3197 0.3243 C 0 0 0 0 0 0 1.6546 3.2396 1.3938 C 0 0 0 0 0 0 3.8152 4.1527 2.1262 C 0 0 2 0 0 0 3.7587 3.4434 2.9533 H 0 0 0 0 0 0 3.8839 5.6186 2.5930 C 0 0 0 0 0 0 2.9710 5.9099 3.7981 C 0 0 0 0 0 0 2.7986 7.4088 4.0285 C 0 0 0 0 0 0 2.2390 8.1069 3.1938 O 0 0 0 0 0 0 3.2517 7.9241 5.1634 N 0 0 0 0 0 0 4.9730 3.7607 1.1917 C 0 0 0 0 0 0 4.6187 3.4332 0.0195 O 0 0 0 0 0 0 0.7650 0.9312 0.8835 C 0 0 0 0 0 0 1.1458 0.5647 1.9963 O 0 0 0 0 0 0 0.0062 0.1374 0.0790 O 0 0 0 0 0 0 0.6551 0.4490 -2.2345 C 0 0 0 0 0 0 -2.0708 0.1655 -2.4996 H 0 0 0 0 0 0 -1.4369 -1.2247 -1.5999 H 0 0 0 0 0 0 -2.4628 -0.0334 -0.7836 H 0 0 0 0 0 0 1.1504 3.3387 2.3464 H 0 0 0 0 0 0 1.9136 2.2030 -0.4150 H 0 0 0 0 0 0 4.9116 5.8568 2.8758 H 0 0 0 0 0 0 3.6530 6.2824 1.7572 H 0 0 0 0 0 0 1.9762 5.5027 3.6197 H 0 0 0 0 0 0 3.3559 5.4182 4.6922 H 0 0 0 0 0 0 3.7437 7.3548 5.8324 H 0 0 0 0 0 0 3.1433 8.9171 5.2985 H 0 0 0 0 0 0 1.5739 0.9936 -2.0347 H 0 0 0 0 0 0 0.9058 -0.6103 -2.3111 H 0 0 0 0 0 0 0.2775 0.7753 -3.2049 H 0 0 0 0 0 0 6.1176 3.7377 1.6591 O 0 5 0 0 0 0 2.7423 3.9072 1.1951 N 0 3 0 0 0 0 3.4294 3.6667 0.3880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 36 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03858260 > 8_R_36_15_10_9 > -101.702 > 0.000101033 > 1 > 8_R_36_15_10_9 > 8_R_36_15_10_9 > ZINC03858260-1285 $$$$ ZINC03858966 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -6.6256 4.4261 -2.4756 C 0 0 0 0 0 0 -6.7612 3.5024 -1.4255 C 0 0 0 0 0 0 -5.8157 2.4579 -1.2623 C 0 0 0 0 0 0 -4.9662 2.1684 -2.3597 C 0 0 0 0 0 0 -4.8194 3.0932 -3.4037 C 0 0 0 0 0 0 -5.5493 4.2925 -3.3781 C 0 0 0 0 0 0 -5.0038 5.3733 -4.1083 N 0 0 0 0 0 0 -5.1347 6.6595 -3.7544 C 0 0 0 0 0 0 -6.2191 7.2222 -3.6130 O 0 0 0 0 0 0 -3.8457 7.3220 -3.6746 C 0 0 0 0 0 0 -2.8591 6.9015 -2.8470 C 0 0 0 0 0 0 -2.8807 5.7174 -1.8442 C 0 0 0 0 0 0 -2.2865 4.6803 -2.1998 O 0 0 0 0 0 0 -5.5978 1.8854 -0.0375 N 0 0 0 0 0 0 -4.2783 1.3111 0.2526 C 0 0 0 0 0 0 -3.2447 2.4506 0.4324 C 0 0 0 0 0 0 -5.0826 3.8010 1.4374 C 0 0 0 0 0 0 -6.0213 2.5949 1.1755 C 0 0 0 0 0 0 -2.7076 4.4654 1.7907 C 0 0 0 0 0 0 -2.3470 4.4593 3.2813 C 0 0 0 0 0 0 -2.2679 3.1152 3.7375 O 0 0 0 0 0 0 -7.2490 5.3080 -2.4712 H 0 0 0 0 0 0 -7.5090 3.7289 -0.6848 H 0 0 0 0 0 0 -4.2767 1.3418 -2.3626 H 0 0 0 0 0 0 -4.0150 2.9538 -4.1112 H 0 0 0 0 0 0 -4.0599 5.1918 -4.4169 H 0 0 0 0 0 0 -3.6788 8.1874 -4.2960 H 0 0 0 0 0 0 -1.9354 7.4563 -2.8640 H 0 0 0 0 0 0 -3.9580 0.6007 -0.5080 H 0 0 0 0 0 0 -4.3329 0.7142 1.1645 H 0 0 0 0 0 0 -2.2640 2.0312 0.6596 H 0 0 0 0 0 0 -3.1324 3.0175 -0.4914 H 0 0 0 0 0 0 -5.1844 4.5362 0.6369 H 0 0 0 0 0 0 -5.3700 4.3062 2.3596 H 0 0 0 0 0 0 -7.0631 2.9084 1.1267 H 0 0 0 0 0 0 -5.9884 1.9097 2.0242 H 0 0 0 0 0 0 -1.8062 4.3407 1.1872 H 0 0 0 0 0 0 -3.1168 5.4412 1.5340 H 0 0 0 0 0 0 -1.4012 4.9798 3.4442 H 0 0 0 0 0 0 -3.1066 4.9864 3.8615 H 0 0 0 0 0 0 -1.8308 3.1067 4.5824 H 0 0 0 0 0 0 -3.4844 5.8909 -0.7647 O 0 5 0 0 0 0 -3.6629 3.3666 1.5245 N 0 3 0 0 0 0 -3.5590 2.8185 2.3710 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 14 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 14 18 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 31 1 0 0 0 16 32 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 43 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC03858966 > -63.3248 > 8.80195e-05 > 1 > ZINC03858966-1286 $$$$ ZINC03859380 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.8819 2.4247 -0.5237 C 0 0 0 0 0 0 0.1903 1.9708 0.2622 C 0 0 0 0 0 0 0.1295 1.8640 1.6029 N 0 0 0 0 0 0 -1.0227 2.2062 2.2085 C 0 0 0 0 0 0 -2.1521 2.6714 1.5118 C 0 0 0 0 0 0 -2.0928 2.7773 0.1092 C 0 0 0 0 0 0 -3.2431 3.2658 -0.5683 N 0 0 0 0 0 0 -3.5591 3.2231 -1.8750 C 0 0 0 0 0 0 -2.8605 2.7323 -2.7588 O 0 0 0 0 0 0 -4.8948 3.8616 -2.2485 C 0 0 0 0 0 0 -6.0873 3.0531 -1.7119 C 0 0 0 0 0 0 -7.4201 3.8036 -1.8680 C 0 0 0 0 0 0 -8.4980 3.1293 -1.1593 N 0 0 0 0 0 0 -8.6852 3.1760 0.1655 C 0 0 0 0 0 0 -7.9094 3.7547 0.9267 O 0 0 0 0 0 0 -9.9114 2.4490 0.6892 C 0 0 0 0 0 0 -11.1902 3.2724 0.4399 C 0 0 0 0 0 0 -12.4581 2.4695 0.7071 C 0 0 0 0 0 0 -12.3419 1.2926 1.1123 O 0 0 0 0 0 0 -0.7557 2.4911 -1.5941 H 0 0 0 0 0 0 1.1261 1.6918 -0.1991 H 0 0 0 0 0 0 -1.0454 2.1105 3.2841 H 0 0 0 0 0 0 -3.0459 2.9279 2.0618 H 0 0 0 0 0 0 -3.9658 3.6458 0.0236 H 0 0 0 0 0 0 -4.9128 4.8769 -1.8508 H 0 0 0 0 0 0 -4.9611 3.9523 -3.3335 H 0 0 0 0 0 0 -6.1423 2.0901 -2.2219 H 0 0 0 0 0 0 -5.9288 2.8253 -0.6569 H 0 0 0 0 0 0 -7.3336 4.8226 -1.4850 H 0 0 0 0 0 0 -7.6877 3.8889 -2.9215 H 0 0 0 0 0 0 -9.2111 2.6517 -1.6921 H 0 0 0 0 0 0 -9.9772 1.4728 0.2066 H 0 0 0 0 0 0 -9.7984 2.2569 1.7566 H 0 0 0 0 0 0 -11.2039 4.1539 1.0800 H 0 0 0 0 0 0 -11.2398 3.6240 -0.5901 H 0 0 0 0 0 0 -13.5342 3.0534 0.4658 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03859380 > -80.732 > 9.68495e-05 > 1 > ZINC03859380-1287 $$$$ ZINC03859392 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.0451 -6.6914 -1.2843 C 0 0 0 0 0 0 -1.1909 -5.2929 -1.6902 N 0 0 0 0 0 0 -1.2760 -4.2812 -0.6968 C 0 0 0 0 0 0 -1.4114 -2.9941 -1.0890 C 0 0 0 0 0 0 -1.4603 -2.6074 -2.4987 C 0 0 0 0 0 0 -1.5587 -1.4425 -2.8730 O 0 0 0 0 0 0 -1.3764 -3.6514 -3.3442 N 0 0 0 0 0 0 -1.4091 -3.4399 -4.3272 H 0 0 0 0 0 0 -1.2464 -4.9645 -3.0193 C 0 0 0 0 0 0 -1.1808 -5.8062 -3.9125 O 0 0 0 0 0 0 -1.4760 -2.2135 0.0633 N 0 0 0 0 0 0 -1.3526 -3.0985 1.0839 C 0 0 0 0 0 0 -1.2331 -4.3700 0.6878 N 0 0 0 0 0 0 -1.3411 -2.5918 2.7729 S 0 0 0 0 0 0 -1.1013 -4.2201 3.5661 C 0 0 0 0 0 0 -1.0321 -4.1708 5.0918 C 0 0 0 0 0 0 -0.8283 -5.1863 5.7438 O 0 0 0 0 0 0 -1.1996 -2.9975 5.6914 N 0 0 0 0 0 0 -1.6266 -0.7670 0.1631 C 0 0 0 0 0 0 -0.2706 -0.0536 0.1384 C 0 0 0 0 0 0 -0.4877 1.3331 0.3317 O 0 0 0 0 0 0 0.7134 2.0849 0.2906 C 0 0 0 0 0 0 -1.8781 -7.2862 -1.6615 H 0 0 0 0 0 0 -0.1218 -7.1103 -1.6865 H 0 0 0 0 0 0 -1.0178 -6.8118 -0.2012 H 0 0 0 0 0 0 -1.9178 -4.8848 3.2818 H 0 0 0 0 0 0 -0.1794 -4.6700 3.1957 H 0 0 0 0 0 0 -1.3628 -2.1825 5.1189 H 0 0 0 0 0 0 -1.1570 -2.9542 6.6962 H 0 0 0 0 0 0 -2.1600 -0.5240 1.0821 H 0 0 0 0 0 0 -2.2612 -0.4091 -0.6471 H 0 0 0 0 0 0 0.2288 -0.2300 -0.8159 H 0 0 0 0 0 0 0.3755 -0.4408 0.9282 H 0 0 0 0 0 0 1.4054 1.7685 1.0722 H 0 0 0 0 0 0 1.2083 1.9865 -0.6766 H 0 0 0 0 0 0 0.4904 3.1404 0.4469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03859392 > -71.7399 > 5.3668e-05 > 1 > ZINC03859392-1288 $$$$ ZINC03859392 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3930 -6.2506 -1.0275 C 0 0 0 0 0 0 -2.1095 -4.8825 -1.4745 N 0 0 0 0 0 0 -1.7628 -3.8734 -0.5398 C 0 0 0 0 0 0 -1.5055 -2.6100 -0.9348 C 0 0 0 0 0 0 -1.5713 -2.2658 -2.3871 C 0 0 0 0 0 0 -1.3258 -1.1424 -2.8086 O 0 0 0 0 0 0 -1.9135 -3.2993 -3.1782 N 0 0 0 0 0 0 -1.9730 -3.1047 -4.1659 H 0 0 0 0 0 0 -2.1845 -4.5740 -2.8050 C 0 0 0 0 0 0 -2.4826 -5.4078 -3.6496 O 0 0 0 0 0 0 -1.2160 -1.8600 0.1790 N 0 0 0 0 0 0 -1.2808 -2.6837 1.2490 C 0 0 0 0 0 0 -0.9877 -2.2334 2.9351 S 0 0 0 0 0 0 -0.4432 -3.7159 3.8408 C 0 0 0 0 0 0 -1.5287 -4.7876 3.9358 C 0 0 0 0 0 0 -1.8170 -5.4545 2.9435 O 0 0 0 0 0 0 -2.1742 -4.9383 5.0839 N 0 0 0 0 0 0 -0.8868 -0.4265 0.2676 C 0 0 0 0 0 0 0.6212 -0.1668 0.1710 C 0 0 0 0 0 0 0.8261 1.2238 0.3147 O 0 0 0 0 0 0 2.1913 1.5966 0.2199 C 0 0 0 0 0 0 -3.4089 -6.5407 -1.3036 H 0 0 0 0 0 0 -1.7099 -6.9582 -1.5018 H 0 0 0 0 0 0 -2.2986 -6.3784 0.0509 H 0 0 0 0 0 0 0.4339 -4.1356 3.3467 H 0 0 0 0 0 0 -0.1218 -3.4164 4.8392 H 0 0 0 0 0 0 -1.9497 -4.3686 5.8874 H 0 0 0 0 0 0 -2.8902 -5.6469 5.1562 H 0 0 0 0 0 0 -1.2797 -0.0288 1.2047 H 0 0 0 0 0 0 -1.4132 0.1062 -0.5252 H 0 0 0 0 0 0 1.0049 -0.5078 -0.7922 H 0 0 0 0 0 0 1.1551 -0.7051 0.9559 H 0 0 0 0 0 0 2.7874 1.1199 0.9993 H 0 0 0 0 0 0 2.6080 1.3305 -0.7525 H 0 0 0 0 0 0 2.2854 2.6762 0.3399 H 0 0 0 0 0 0 -1.6212 -3.9096 0.8175 N 0 3 0 0 0 0 -1.7644 -4.7041 1.4517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 36 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03859392 > -69.2426 > 4.21172e-05 > 1 > ZINC03859392-1289 $$$$ ZINC03859669 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 0.4106 5.7229 -2.8679 C 0 0 0 0 0 0 -0.3622 5.2437 -1.7782 O 0 0 0 0 0 0 -1.4108 4.3869 -2.0493 C 0 0 0 0 0 0 -1.8392 4.0642 -3.3604 C 0 0 0 0 0 0 -2.9216 3.1905 -3.5835 C 0 0 0 0 0 0 -3.5893 2.6223 -2.4772 C 0 0 0 0 0 0 -3.1851 2.9490 -1.1688 C 0 0 0 0 0 0 -2.0936 3.8225 -0.9480 C 0 0 0 0 0 0 -1.7065 4.1506 0.3288 O 0 0 0 0 0 0 -0.5570 3.4403 0.7639 C 0 0 0 0 0 0 -4.1197 2.3098 0.2289 S 0 0 0 0 0 0 -3.2194 1.5609 1.1187 O 0 0 0 0 0 0 -5.3846 1.7194 -0.2324 O 0 0 0 0 0 0 -4.5489 3.7362 1.0735 N 0 0 2 0 0 0 -5.5489 4.6064 0.4686 C 0 0 0 0 0 0 -5.6610 5.8758 1.3103 C 0 0 0 0 0 0 -4.4163 6.5472 1.2649 O 0 0 0 0 0 0 -3.2973 2.8963 -4.9757 C 0 0 0 0 0 0 -3.6648 1.7120 -5.5000 C 0 0 0 0 0 0 -3.7295 0.3387 -4.7998 C 0 0 0 0 0 0 -2.6494 -0.2840 -4.7317 O 0 0 0 0 0 0 0.8466 4.9024 -3.4398 H 0 0 0 0 0 0 -0.1844 6.3517 -3.5314 H 0 0 0 0 0 0 1.2307 6.3307 -2.4864 H 0 0 0 0 0 0 -1.3437 4.4706 -4.2278 H 0 0 0 0 0 0 -4.4254 1.9516 -2.6243 H 0 0 0 0 0 0 -0.4046 3.6135 1.8289 H 0 0 0 0 0 0 -0.6684 2.3651 0.6142 H 0 0 0 0 0 0 0.3397 3.7708 0.2395 H 0 0 0 0 0 0 -3.6981 4.2620 1.2868 H 0 0 0 0 0 0 -5.2655 4.8421 -0.5585 H 0 0 0 0 0 0 -6.5032 4.0789 0.4275 H 0 0 0 0 0 0 -6.4423 6.5263 0.9146 H 0 0 0 0 0 0 -5.9244 5.6359 2.3419 H 0 0 0 0 0 0 -4.4484 7.2911 1.8461 H 0 0 0 0 0 0 -3.2966 3.7431 -5.6435 H 0 0 0 0 0 0 -3.9364 1.6891 -6.5421 H 0 0 0 0 0 0 -4.8609 -0.0089 -4.4050 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 26 1 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 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 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 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03859669 > -14.209 > 0.000161458 > 1 > 14_S_11_15_30 > 14_S_11_15_30 > ZINC03859669-1290 $$$$ ZINC03859809 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.1247 -1.1210 4.1693 C 0 0 0 0 0 0 2.0280 -0.3837 4.7986 N 0 0 0 0 0 0 1.1782 0.4264 3.9972 C 0 0 0 0 0 0 0.1632 1.1026 4.5921 C 0 0 0 0 0 0 -0.0645 1.0415 6.0392 C 0 0 0 0 0 0 -0.9184 1.6880 6.6404 O 0 0 0 0 0 0 0.7874 0.2205 6.6825 N 0 0 0 0 0 0 0.6535 0.1363 7.6740 H 0 0 0 0 0 0 1.8082 -0.4931 6.1443 C 0 0 0 0 0 0 2.5039 -1.2006 6.8738 O 0 0 0 0 0 0 -0.5291 1.7827 3.5858 N 0 0 0 0 0 0 0.1733 1.4873 2.4627 C 0 0 0 0 0 0 1.2145 0.6702 2.6308 N 0 0 0 0 0 0 -0.1995 2.0110 1.2423 N 0 0 0 0 0 0 0.0805 1.6080 -0.1168 C 0 0 0 0 0 0 -1.1509 0.9207 -0.7172 C 0 0 0 0 0 0 -2.1693 1.8806 -0.9071 O 0 0 0 0 0 0 -1.7117 2.6443 3.6963 C 0 0 0 0 0 0 -2.8620 2.2146 2.7864 C 0 0 0 0 0 0 -3.7532 1.4920 3.2719 O 0 0 0 0 0 0 4.0687 -0.9126 4.6740 H 0 0 0 0 0 0 2.9367 -2.1935 4.2248 H 0 0 0 0 0 0 3.2502 -0.8589 3.1186 H 0 0 0 0 0 0 -1.1558 2.4066 1.3123 H 0 0 0 0 0 0 0.9272 0.9208 -0.1118 H 0 0 0 0 0 0 0.3700 2.4766 -0.7084 H 0 0 0 0 0 0 -0.9014 0.4823 -1.6833 H 0 0 0 0 0 0 -1.5118 0.1149 -0.0753 H 0 0 0 0 0 0 -2.5021 2.1387 -0.0299 H 0 0 0 0 0 0 -2.0812 2.6665 4.7180 H 0 0 0 0 0 0 -1.4217 3.6632 3.4424 H 0 0 0 0 0 0 -2.7892 2.5795 1.5887 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03859809 > -83.7066 > 0.000119215 > 1 > ZINC03859809-1291 $$$$ ZINC03859809 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.0032 -1.1847 4.2359 C 0 0 0 0 0 0 1.9286 -0.3603 4.7948 N 0 0 0 0 0 0 1.2490 0.5861 3.9830 C 0 0 0 0 0 0 0.2634 1.3574 4.4861 C 0 0 0 0 0 0 -0.1426 1.2026 5.9149 C 0 0 0 0 0 0 -0.9633 1.9233 6.4740 O 0 0 0 0 0 0 0.5262 0.2321 6.5645 N 0 0 0 0 0 0 0.2474 0.0801 7.5192 H 0 0 0 0 0 0 1.5194 -0.5532 6.0854 C 0 0 0 0 0 0 2.0361 -1.3973 6.8098 O 0 0 0 0 0 0 -0.2856 2.0650 3.4511 N 0 0 0 0 0 0 0.3838 1.7390 2.3317 C 0 0 0 0 0 0 0.1215 2.1855 1.1058 N 0 0 0 0 0 0 0.0892 1.3519 -0.0848 C 0 0 0 0 0 0 -1.3658 0.9886 -0.4101 C 0 0 0 0 0 0 -2.1051 2.1906 -0.4332 O 0 0 0 0 0 0 -1.5677 2.7802 3.4179 C 0 0 0 0 0 0 -2.6087 1.7846 2.9144 C 0 0 0 0 0 0 -2.5234 0.6267 3.3842 O 0 0 0 0 0 0 3.8484 -1.2487 4.9246 H 0 0 0 0 0 0 2.6447 -2.1999 4.0566 H 0 0 0 0 0 0 3.3886 -0.7904 3.2962 H 0 0 0 0 0 0 -0.6990 2.7888 1.0164 H 0 0 0 0 0 0 0.6851 0.4471 0.0319 H 0 0 0 0 0 0 0.5187 1.9151 -0.9148 H 0 0 0 0 0 0 -1.4394 0.4905 -1.3776 H 0 0 0 0 0 0 -1.7929 0.3171 0.3382 H 0 0 0 0 0 0 -2.6637 2.1924 0.3696 H 0 0 0 0 0 0 -1.8355 3.1346 4.4116 H 0 0 0 0 0 0 -1.4930 3.6455 2.7583 H 0 0 0 0 0 0 -3.2564 2.1265 1.9063 O 0 5 0 0 0 0 1.3411 0.8505 2.6423 N 0 3 0 0 0 0 1.9529 0.4223 1.9656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 32 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC03859809 > -123.638 > 7.44591e-05 > 1 > ZINC03859809-1292 $$$$ ZINC03859948 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1861 1.1339 -0.2334 C 0 0 0 0 0 0 0.1553 -0.3470 0.0747 C 0 0 0 0 0 0 -0.9253 -1.1293 -0.0761 C 0 0 0 0 0 0 -0.9579 -2.6120 0.2325 C 0 0 0 0 0 0 -1.8524 -2.9192 1.3411 N 0 0 0 0 0 0 -3.2373 -3.0623 1.3038 C 0 0 0 0 0 0 -4.1697 -2.9480 0.1830 C 0 0 0 0 0 0 -3.8162 -2.6807 -0.9624 O 0 0 0 0 0 0 -5.4530 -3.1593 0.5301 N 0 0 0 0 0 0 -6.1362 -3.0941 -0.2052 H 0 0 0 0 0 0 -5.9331 -3.4487 1.7681 C 0 0 0 0 0 0 -7.1407 -3.6147 1.9258 O 0 0 0 0 0 0 -5.0344 -3.5421 2.7981 N 0 0 0 0 0 0 -3.6480 -3.3430 2.5612 C 0 0 0 0 0 0 -2.5692 -3.3788 3.4339 N 0 0 0 0 0 0 -1.5236 -3.1092 2.6446 C 0 0 0 0 0 0 0.1391 -3.0012 3.2251 S 0 0 0 0 0 0 -0.1598 -3.2434 5.0113 C 0 0 0 0 0 0 1.1007 -3.1839 5.8732 C 0 0 0 0 0 0 1.0382 -3.3225 7.0875 O 0 0 0 0 0 0 2.2657 -2.9778 5.2696 N 0 0 0 0 0 0 -5.4978 -3.8477 4.1523 C 0 0 0 0 0 0 0.9362 1.3442 -0.9963 H 0 0 0 0 0 0 -0.7797 1.4865 -0.5973 H 0 0 0 0 0 0 0.4410 1.6996 0.6631 H 0 0 0 0 0 0 1.0786 -0.7742 0.4402 H 0 0 0 0 0 0 -1.8496 -0.7023 -0.4405 H 0 0 0 0 0 0 -1.2814 -3.1582 -0.6536 H 0 0 0 0 0 0 0.0450 -2.9757 0.4564 H 0 0 0 0 0 0 -0.8538 -2.4812 5.3677 H 0 0 0 0 0 0 -0.6383 -4.2105 5.1702 H 0 0 0 0 0 0 2.2746 -2.8681 4.2665 H 0 0 0 0 0 0 3.1022 -2.9370 5.8280 H 0 0 0 0 0 0 -6.1950 -3.0832 4.4974 H 0 0 0 0 0 0 -6.0139 -4.8085 4.1706 H 0 0 0 0 0 0 -4.6808 -3.8985 4.8721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03859948 > -69.9868 > 0.000109797 > 1 > ZINC03859948-1293 $$$$ ZINC03861854 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -1.7236 13.9287 0.8906 C 0 0 0 0 0 0 -1.5946 12.4892 1.4122 C 0 0 0 0 0 0 -2.0829 12.4035 2.8684 C 0 0 0 0 0 0 -2.3338 11.5035 0.4833 C 0 0 0 0 0 0 -2.0464 10.0237 0.7760 C 0 0 0 0 0 0 -2.7112 9.2389 -0.2025 O 0 0 0 0 0 0 -2.6165 7.8664 -0.1064 C 0 0 0 0 0 0 -3.3479 7.1076 -1.0415 C 0 0 0 0 0 0 -3.3118 5.6999 -1.0172 C 0 0 0 0 0 0 -2.5381 5.0226 -0.0518 C 0 0 0 0 0 0 -1.7990 5.7778 0.8846 C 0 0 0 0 0 0 -1.8380 7.1851 0.8623 C 0 0 0 0 0 0 -2.4784 3.4924 -0.0520 C 0 0 1 0 0 0 -3.1653 3.1180 -0.8115 H 0 0 0 0 0 0 -1.0521 2.9860 -0.4027 C 0 0 0 0 0 0 -0.9285 1.4672 -0.5601 C 0 0 0 0 0 0 -0.6899 0.9563 -1.6513 O 0 0 0 0 0 0 -1.0391 0.7358 0.5375 N 0 0 0 0 0 0 -3.0079 2.9645 1.3020 C 0 0 0 0 0 0 -2.1712 2.5375 2.1364 O 0 0 0 0 0 0 -2.7648 14.2526 0.8723 H 0 0 0 0 0 0 -1.1686 14.6275 1.5173 H 0 0 0 0 0 0 -1.3307 14.0180 -0.1229 H 0 0 0 0 0 0 -0.5338 12.2333 1.3983 H 0 0 0 0 0 0 -1.5641 13.1248 3.5004 H 0 0 0 0 0 0 -3.1518 12.6070 2.9422 H 0 0 0 0 0 0 -1.9028 11.4179 3.2976 H 0 0 0 0 0 0 -2.0432 11.7001 -0.5495 H 0 0 0 0 0 0 -3.4093 11.6787 0.5306 H 0 0 0 0 0 0 -2.4064 9.7567 1.7703 H 0 0 0 0 0 0 -0.9715 9.8404 0.7371 H 0 0 0 0 0 0 -3.9491 7.6112 -1.7827 H 0 0 0 0 0 0 -3.8859 5.1369 -1.7378 H 0 0 0 0 0 0 -1.2112 5.2666 1.6345 H 0 0 0 0 0 0 -1.2624 7.7129 1.6053 H 0 0 0 0 0 0 -0.3399 3.3136 0.3549 H 0 0 0 0 0 0 -0.7330 3.4457 -1.3374 H 0 0 0 0 0 0 -1.0342 -0.2645 0.5048 H 0 0 0 0 0 0 -1.3976 1.2645 1.3579 H 0 0 0 0 0 0 -4.2452 2.9332 1.4628 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 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 6 1 0 0 0 5 30 1 0 0 0 5 31 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 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 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 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03861854 > 13_R_19_10_15_14 > -36.9495 > 6.71905e-05 > 1 > 13_R_19_10_15_14 > 13_R_19_10_15_14 > ZINC03861854-1294 $$$$ ZINC03861877 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.5485 8.1068 -2.3786 C 0 0 0 0 0 0 1.7159 6.5988 -2.4743 C 0 0 0 0 0 0 2.2711 6.0206 -3.5556 C 0 0 0 0 0 0 2.4426 4.5569 -3.6728 C 0 0 0 0 0 0 2.9805 4.0372 -4.6454 O 0 0 0 0 0 0 1.9762 3.8117 -2.6243 O 0 0 0 0 0 0 1.4015 4.3551 -1.4937 C 0 0 0 0 0 0 1.2546 5.7561 -1.3586 C 0 0 0 0 0 0 0.6880 6.2910 -0.1816 C 0 0 0 0 0 0 0.2708 5.4405 0.8565 C 0 0 0 0 0 0 0.4096 4.0468 0.7254 C 0 0 0 0 0 0 0.9704 3.4935 -0.4526 C 0 0 0 0 0 0 1.1178 1.9790 -0.5869 C 0 0 0 0 0 0 -0.1663 -0.1498 -0.3546 C 0 0 1 0 0 0 0.8420 -0.5321 -0.5260 H 0 0 0 0 0 0 -0.7575 -0.7982 0.9333 C 0 0 0 0 0 0 -2.1997 -0.3591 1.2661 C 0 0 0 0 0 0 -0.6633 -2.3344 0.9123 C 0 0 0 0 0 0 -0.9970 -0.3720 -1.6258 C 0 0 0 0 0 0 -1.7384 0.5770 -1.9859 O 0 0 0 0 0 0 -0.0186 3.2345 1.7399 O 0 0 0 0 0 0 2.0964 8.5018 -1.5226 H 0 0 0 0 0 0 1.9260 8.6060 -3.2719 H 0 0 0 0 0 0 0.4956 8.3702 -2.2727 H 0 0 0 0 0 0 2.6156 6.6183 -4.3865 H 0 0 0 0 0 0 0.5673 7.3573 -0.0598 H 0 0 0 0 0 0 -0.1619 5.8758 1.7463 H 0 0 0 0 0 0 1.8984 1.6445 0.0966 H 0 0 0 0 0 0 1.4144 1.6775 -1.5922 H 0 0 0 0 0 0 -0.1308 -0.4726 1.7645 H 0 0 0 0 0 0 -2.5360 -0.8013 2.2045 H 0 0 0 0 0 0 -2.2951 0.7215 1.3664 H 0 0 0 0 0 0 -2.9006 -0.6803 0.4929 H 0 0 0 0 0 0 0.3552 -2.6682 0.7121 H 0 0 0 0 0 0 -0.9722 -2.7681 1.8636 H 0 0 0 0 0 0 -1.3006 -2.7612 0.1355 H 0 0 0 0 0 0 -0.2862 3.7171 2.5144 H 0 0 0 0 0 0 -0.1445 1.3073 -0.2553 N 0 3 0 0 0 0 -0.8396 1.4390 -1.0112 H 0 0 0 0 0 0 -0.5280 1.6421 0.6138 H 0 0 0 0 0 0 -0.7844 -1.4154 -2.2623 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 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 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 18 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 21 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 2 38 1 41 -1 M END > ZINC03861877 > 14_S_38_19_16_15 > -97.3976 > 4.94161e-05 > 1 > 14_S_38_19_16_15 > 14_S_38_19_16_15 > ZINC03861877-1295 $$$$ ZINC03861878 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.0929 7.6210 -1.4215 C 0 0 0 0 0 0 6.6250 7.2319 -1.3539 C 0 0 0 0 0 0 5.6579 8.1562 -1.1991 C 0 0 0 0 0 0 4.2238 7.8008 -1.1312 C 0 0 0 0 0 0 3.3435 8.6406 -0.9735 O 0 0 0 0 0 0 3.9271 6.4705 -1.2469 O 0 0 0 0 0 0 4.8813 5.4889 -1.4141 C 0 0 0 0 0 0 6.2582 5.8104 -1.4636 C 0 0 0 0 0 0 7.2132 4.7789 -1.6058 C 0 0 0 0 0 0 6.8024 3.4360 -1.6909 C 0 0 0 0 0 0 5.4332 3.1182 -1.6464 C 0 0 0 0 0 0 4.4675 4.1393 -1.5198 C 0 0 0 0 0 0 2.9927 3.7625 -1.4692 C 0 0 0 0 0 0 1.3063 2.7187 0.0484 C 0 0 2 0 0 0 0.7857 2.6795 -0.9104 H 0 0 0 0 0 0 0.4761 3.5617 1.0632 C 0 0 0 0 0 0 -0.9952 3.1155 1.1376 C 0 0 0 0 0 0 1.0829 3.6272 2.4811 C 0 0 0 0 0 0 1.5919 1.2725 0.4806 C 0 0 0 0 0 0 2.7558 1.0203 0.8804 O 0 0 0 0 0 0 5.0230 1.8203 -1.7038 O 0 0 0 0 0 0 8.5286 7.3128 -2.3726 H 0 0 0 0 0 0 8.2237 8.7001 -1.3316 H 0 0 0 0 0 0 8.6533 7.1514 -0.6123 H 0 0 0 0 0 0 5.9046 9.2045 -1.1174 H 0 0 0 0 0 0 8.2693 5.0011 -1.6438 H 0 0 0 0 0 0 7.5474 2.6588 -1.7899 H 0 0 0 0 0 0 2.7883 2.9852 -2.2078 H 0 0 0 0 0 0 2.3538 4.6069 -1.7274 H 0 0 0 0 0 0 0.4557 4.5834 0.6818 H 0 0 0 0 0 0 -1.0873 2.1156 1.5657 H 0 0 0 0 0 0 -1.5874 3.7905 1.7557 H 0 0 0 0 0 0 -1.4534 3.0861 0.1486 H 0 0 0 0 0 0 2.1002 4.0160 2.4855 H 0 0 0 0 0 0 0.4889 4.2719 3.1301 H 0 0 0 0 0 0 1.1061 2.6402 2.9478 H 0 0 0 0 0 0 5.6972 1.1576 -1.6206 H 0 0 0 0 0 0 2.6481 3.2706 -0.1300 N 0 3 0 0 0 0 2.8714 3.8892 0.6259 H 0 0 0 0 0 0 3.1275 2.3756 0.0704 H 0 0 0 0 0 0 0.6880 0.4406 0.3047 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 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 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 16 18 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 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 21 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 M CHG 2 38 1 41 -1 M END > ZINC03861878 > 14_R_38_19_16_15 > -95.6225 > 8.53979e-05 > 1 > 14_R_38_19_16_15 > 14_R_38_19_16_15 > ZINC03861878-1296 $$$$ ZINC03861886 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.1459 5.7965 2.8848 C 0 0 0 0 0 0 -0.8645 5.3780 2.1503 C 0 0 0 0 0 0 0.4284 5.6069 2.9662 C 0 0 1 0 0 0 0.4000 6.6432 3.3115 H 0 0 0 0 0 0 0.4764 4.7190 4.2314 C 0 0 0 0 0 0 1.6925 5.4823 2.0648 C 0 0 1 0 0 0 1.5904 6.1149 1.1816 H 0 0 0 0 0 0 3.0035 5.9120 2.7416 C 0 0 0 0 0 0 3.9807 5.1308 2.6198 O 0 0 0 0 0 0 1.7562 3.7312 0.2813 C 0 0 0 0 0 0 2.0746 2.2546 0.0614 C 0 0 0 0 0 0 1.4598 1.2756 0.8792 C 0 0 0 0 0 0 1.7433 -0.0886 0.6858 C 0 0 0 0 0 0 2.6404 -0.4855 -0.3209 C 0 0 0 0 0 0 3.2588 0.4781 -1.1468 C 0 0 0 0 0 0 2.9730 1.8512 -0.9590 C 0 0 0 0 0 0 3.5492 2.8094 -1.7676 O 0 0 0 0 0 0 4.4127 2.5220 -2.7889 C 0 0 0 0 0 0 4.8792 3.4025 -3.5049 O 0 0 0 0 0 0 4.7371 1.0926 -2.9820 C 0 0 0 0 0 0 4.2023 0.1209 -2.2192 C 0 0 0 0 0 0 4.5533 -1.3423 -2.4361 C 0 0 0 0 0 0 0.6005 1.6482 1.8758 O 0 0 0 0 0 0 -3.0154 5.6997 2.2341 H 0 0 0 0 0 0 -2.3304 5.1812 3.7652 H 0 0 0 0 0 0 -2.0933 6.8368 3.2088 H 0 0 0 0 0 0 -0.8105 5.9564 1.2266 H 0 0 0 0 0 0 -0.9488 4.3323 1.8530 H 0 0 0 0 0 0 0.4032 3.6570 4.0008 H 0 0 0 0 0 0 1.3976 4.8791 4.7948 H 0 0 0 0 0 0 -0.3377 4.9627 4.9136 H 0 0 0 0 0 0 2.3691 4.3855 -0.3388 H 0 0 0 0 0 0 0.7163 3.9062 0.0059 H 0 0 0 0 0 0 1.2862 -0.8458 1.3074 H 0 0 0 0 0 0 2.8459 -1.5381 -0.4478 H 0 0 0 0 0 0 5.4322 0.8543 -3.7735 H 0 0 0 0 0 0 3.6619 -1.9201 -2.6820 H 0 0 0 0 0 0 5.2629 -1.4637 -3.2555 H 0 0 0 0 0 0 5.0084 -1.7648 -1.5395 H 0 0 0 0 0 0 0.1820 0.9107 2.3060 H 0 0 0 0 0 0 3.0104 6.9935 3.3503 O 0 5 0 0 0 0 1.9602 4.0964 1.6874 N 0 3 0 0 0 0 1.5115 3.4540 2.3203 H 0 0 0 0 0 0 2.9653 4.1466 1.9310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 42 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 42 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 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC03861886 > 3_R_6_2_5_4 > 6_S_42_8_3_7 > -96.7036 > 6.12847e-05 > 1 > 3_R_6_2_5_4 > 6_S_42_8_3_7 > 3_R_6_2_5_4 > 6_S_42_8_3_7 > ZINC03861886-1297 $$$$ ZINC03861887 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.2596 4.3402 1.2532 C 0 0 0 0 0 0 -0.8801 3.7018 1.0327 C 0 0 0 0 0 0 -0.8849 2.1560 1.0550 C 0 0 2 0 0 0 -1.7038 1.8404 0.4074 H 0 0 0 0 0 0 -1.1959 1.6197 2.4719 C 0 0 0 0 0 0 0.4158 1.5639 0.4313 C 0 0 1 0 0 0 0.5776 1.9960 -0.5582 H 0 0 0 0 0 0 1.6837 1.7801 1.2684 C 0 0 0 0 0 0 2.0894 0.7978 1.9393 O 0 0 0 0 0 0 0.6675 -0.4931 -0.9629 C 0 0 0 0 0 0 0.5698 -2.0156 -0.8883 C 0 0 0 0 0 0 -0.5832 -2.6227 -0.3314 C 0 0 0 0 0 0 -0.6809 -4.0242 -0.2595 C 0 0 0 0 0 0 0.3662 -4.8291 -0.7401 C 0 0 0 0 0 0 1.5187 -4.2401 -1.3035 C 0 0 0 0 0 0 1.6199 -2.8308 -1.3831 C 0 0 0 0 0 0 2.7257 -2.2339 -1.9529 O 0 0 0 0 0 0 3.7800 -2.9309 -2.4771 C 0 0 0 0 0 0 4.7294 -2.3629 -3.0076 O 0 0 0 0 0 0 3.6985 -4.4036 -2.3768 C 0 0 0 0 0 0 2.6422 -5.0332 -1.8291 C 0 0 0 0 0 0 2.5830 -6.5494 -1.7357 C 0 0 0 0 0 0 -1.6053 -1.8557 0.1579 O 0 0 0 0 0 0 -2.6469 4.1336 2.2505 H 0 0 0 0 0 0 -2.1968 5.4242 1.1526 H 0 0 0 0 0 0 -2.9871 3.9837 0.5240 H 0 0 0 0 0 0 -0.1782 4.0838 1.7769 H 0 0 0 0 0 0 -0.4967 4.0480 0.0718 H 0 0 0 0 0 0 -0.4495 1.9572 3.1939 H 0 0 0 0 0 0 -2.1655 1.9662 2.8281 H 0 0 0 0 0 0 -1.2179 0.5315 2.5119 H 0 0 0 0 0 0 -0.0413 -0.1362 -1.7103 H 0 0 0 0 0 0 1.6587 -0.1542 -1.2664 H 0 0 0 0 0 0 -1.5513 -4.5005 0.1694 H 0 0 0 0 0 0 0.2704 -5.9025 -0.6701 H 0 0 0 0 0 0 4.5345 -4.9644 -2.7678 H 0 0 0 0 0 0 1.7240 -6.9361 -2.2850 H 0 0 0 0 0 0 3.4785 -7.0088 -2.1559 H 0 0 0 0 0 0 2.5056 -6.8671 -0.6953 H 0 0 0 0 0 0 -2.3631 -2.3680 0.4180 H 0 0 0 0 0 0 2.2711 2.8643 1.1314 O 0 5 0 0 0 0 0.3507 0.1075 0.3383 N 0 3 0 0 0 0 -0.5016 -0.2661 0.7238 H 0 0 0 0 0 0 1.1242 -0.0403 1.0107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 42 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 42 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 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC03861887 > 3_S_6_2_5_4 > 6_S_42_8_3_7 > -97.7946 > 8.99555e-05 > 1 > 3_S_6_2_5_4 > 6_S_42_8_3_7 > 3_S_6_2_5_4 > 6_S_42_8_3_7 > ZINC03861887-1298 $$$$ ZINC03861888 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.2586 1.8719 -1.2041 C 0 0 0 0 0 0 -0.0291 0.9474 0.0008 C 0 0 0 0 0 0 -0.6656 1.4515 1.3164 C 0 0 1 0 0 0 -0.3938 2.5042 1.4040 H 0 0 0 0 0 0 -2.2091 1.3853 1.2488 C 0 0 0 0 0 0 -0.0657 0.7400 2.5680 C 0 0 2 0 0 0 1.0245 0.7829 2.5314 H 0 0 0 0 0 0 -0.4588 -0.7361 2.7311 C 0 0 0 0 0 0 -1.2704 -1.0087 3.6503 O 0 0 0 0 0 0 0.4459 2.0357 4.6419 C 0 0 0 0 0 0 -0.1885 2.4593 5.9601 C 0 0 0 0 0 0 -0.3937 1.4899 6.9648 C 0 0 0 0 0 0 -0.9817 1.8498 8.1906 C 0 0 0 0 0 0 -1.3707 3.1829 8.4164 C 0 0 0 0 0 0 -1.1850 4.1610 7.4139 C 0 0 0 0 0 0 -0.5977 3.7966 6.1794 C 0 0 0 0 0 0 -0.4290 4.7224 5.1711 O 0 0 0 0 0 0 -0.7939 6.0359 5.2825 C 0 0 0 0 0 0 -0.6341 6.8246 4.3565 O 0 0 0 0 0 0 -1.3938 6.4376 6.5734 C 0 0 0 0 0 0 -1.5848 5.5676 7.5835 C 0 0 0 0 0 0 -2.2032 6.0036 8.9019 C 0 0 0 0 0 0 -0.0348 0.1979 6.7233 O 0 0 0 0 0 0 0.2729 1.4952 -2.0786 H 0 0 0 0 0 0 -1.3128 1.9337 -1.4725 H 0 0 0 0 0 0 0.1031 2.8815 -1.0091 H 0 0 0 0 0 0 -0.3970 -0.0537 -0.2333 H 0 0 0 0 0 0 1.0470 0.8335 0.1396 H 0 0 0 0 0 0 -2.6859 1.7512 2.1567 H 0 0 0 0 0 0 -2.6000 1.9840 0.4265 H 0 0 0 0 0 0 -2.5524 0.3608 1.0904 H 0 0 0 0 0 0 1.2853 1.3669 4.8405 H 0 0 0 0 0 0 0.8536 2.8882 4.0990 H 0 0 0 0 0 0 -1.1401 1.1127 8.9654 H 0 0 0 0 0 0 -1.8189 3.4382 9.3652 H 0 0 0 0 0 0 -1.6791 7.4741 6.6767 H 0 0 0 0 0 0 -1.5117 5.8288 9.7269 H 0 0 0 0 0 0 -2.4483 7.0664 8.8949 H 0 0 0 0 0 0 -3.1243 5.4530 9.0957 H 0 0 0 0 0 0 -0.3329 -0.4492 7.3503 H 0 0 0 0 0 0 0.1251 -1.5606 2.0104 O 0 5 0 0 0 0 -0.5461 1.3457 3.8090 N 0 3 0 0 0 0 -0.8303 0.4465 4.2344 H 0 0 0 0 0 0 -1.3916 1.8553 3.6371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 42 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 42 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 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC03861888 > 3_R_6_2_5_4 > 6_R_42_8_3_7 > -96.0384 > 5.93717e-05 > 1 > 3_R_6_2_5_4 > 6_R_42_8_3_7 > 3_R_6_2_5_4 > 6_R_42_8_3_7 > ZINC03861888-1299 $$$$ ZINC03861889 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.8494 5.9383 1.0820 C 0 0 0 0 0 0 0.1165 5.0037 0.3409 C 0 0 0 0 0 0 0.6287 3.8239 1.1991 C 0 0 2 0 0 0 -0.2557 3.3453 1.6266 H 0 0 0 0 0 0 1.4887 4.3111 2.3884 C 0 0 0 0 0 0 1.3299 2.7441 0.3216 C 0 0 2 0 0 0 0.6984 2.4733 -0.5262 H 0 0 0 0 0 0 1.6358 1.4279 1.0532 C 0 0 0 0 0 0 2.7929 0.9602 0.9069 O 0 0 0 0 0 0 2.7850 3.5357 -1.5443 C 0 0 0 0 0 0 4.1918 4.0473 -1.8232 C 0 0 0 0 0 0 5.1639 3.1992 -2.3984 C 0 0 0 0 0 0 6.4618 3.6818 -2.6502 C 0 0 0 0 0 0 6.7961 5.0096 -2.3254 C 0 0 0 0 0 0 5.8372 5.8627 -1.7362 C 0 0 0 0 0 0 4.5346 5.3767 -1.4810 C 0 0 0 0 0 0 3.5826 6.1703 -0.8764 O 0 0 0 0 0 0 3.8100 7.4629 -0.4937 C 0 0 0 0 0 0 2.9365 8.1275 0.0537 O 0 0 0 0 0 0 5.1618 7.9956 -0.7718 C 0 0 0 0 0 0 6.1247 7.2552 -1.3543 C 0 0 0 0 0 0 7.5072 7.8231 -1.6310 C 0 0 0 0 0 0 4.8485 1.9081 -2.7003 O 0 0 0 0 0 0 -1.2478 6.6969 0.4077 H 0 0 0 0 0 0 -1.6958 5.3877 1.4947 H 0 0 0 0 0 0 -0.3584 6.4630 1.9015 H 0 0 0 0 0 0 0.9506 5.5931 -0.0404 H 0 0 0 0 0 0 -0.4079 4.6110 -0.5315 H 0 0 0 0 0 0 2.3356 4.9195 2.0727 H 0 0 0 0 0 0 0.8967 4.9134 3.0775 H 0 0 0 0 0 0 1.8702 3.4730 2.9747 H 0 0 0 0 0 0 2.5449 2.6667 -2.1581 H 0 0 0 0 0 0 2.0590 4.3044 -1.8092 H 0 0 0 0 0 0 7.2129 3.0425 -3.0924 H 0 0 0 0 0 0 7.7984 5.3572 -2.5277 H 0 0 0 0 0 0 5.3514 9.0191 -0.4835 H 0 0 0 0 0 0 7.7276 7.7946 -2.6987 H 0 0 0 0 0 0 7.5842 8.8610 -1.3044 H 0 0 0 0 0 0 8.2708 7.2522 -1.1016 H 0 0 0 0 0 0 5.5763 1.3651 -2.9729 H 0 0 0 0 0 0 0.7264 0.9159 1.7247 O 0 5 0 0 0 0 2.6490 3.1834 -0.1268 N 0 3 0 0 0 0 3.1063 2.2788 0.0865 H 0 0 0 0 0 0 3.0053 3.8620 0.5200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 42 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 42 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 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC03861889 > 3_S_6_2_5_4 > 6_R_42_8_3_7 > -95.3555 > 9.96373e-05 > 1 > 3_S_6_2_5_4 > 6_R_42_8_3_7 > 3_S_6_2_5_4 > 6_R_42_8_3_7 > ZINC03861889-1300 $$$$ ZINC03861890 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.8150 7.9481 -2.3131 C 0 0 0 0 0 0 1.9545 6.4373 -2.2174 C 0 0 0 0 0 0 2.7981 5.7573 -3.0162 C 0 0 0 0 0 0 2.9495 4.2885 -2.9431 C 0 0 0 0 0 0 3.7406 3.6747 -3.6524 O 0 0 0 0 0 0 2.1612 3.6483 -2.0267 O 0 0 0 0 0 0 1.2826 4.2984 -1.1847 C 0 0 0 0 0 0 1.1435 5.7060 -1.2299 C 0 0 0 0 0 0 0.2539 6.3509 -0.3435 C 0 0 0 0 0 0 -0.4934 5.6031 0.5830 C 0 0 0 0 0 0 -0.3618 4.2033 0.6285 C 0 0 0 0 0 0 0.5234 3.5412 -0.2566 C 0 0 0 0 0 0 0.6575 2.0218 -0.1958 C 0 0 0 0 0 0 -0.7106 -0.0751 -0.2681 C 0 0 1 0 0 0 0.2579 -0.5109 -0.5144 H 0 0 0 0 0 0 -1.2599 -0.6355 1.0698 C 0 0 0 0 0 0 -0.4135 -0.3198 2.3237 C 0 0 0 0 0 0 -1.1480 -0.7759 3.5928 C 0 0 0 0 0 0 0.9840 -0.9592 2.2610 C 0 0 0 0 0 0 -1.6382 -0.3510 -1.4596 C 0 0 0 0 0 0 -1.6727 0.5360 -2.3486 O 0 0 0 0 0 0 -1.1104 3.4869 1.5214 O 0 0 0 0 0 0 2.0828 8.4206 -1.3674 H 0 0 0 0 0 0 2.4669 8.3596 -3.0847 H 0 0 0 0 0 0 0.7902 8.2238 -2.5645 H 0 0 0 0 0 0 3.4018 6.2726 -3.7486 H 0 0 0 0 0 0 0.1329 7.4238 -0.3629 H 0 0 0 0 0 0 -1.1705 6.1204 1.2481 H 0 0 0 0 0 0 1.1391 1.7561 0.7446 H 0 0 0 0 0 0 1.2800 1.6282 -0.9993 H 0 0 0 0 0 0 -2.2798 -0.2731 1.2129 H 0 0 0 0 0 0 -1.3569 -1.7200 0.9821 H 0 0 0 0 0 0 -0.2918 0.7601 2.4076 H 0 0 0 0 0 0 -1.3114 -1.8547 3.5908 H 0 0 0 0 0 0 -0.5812 -0.5297 4.4914 H 0 0 0 0 0 0 -2.1239 -0.2971 3.6817 H 0 0 0 0 0 0 1.5695 -0.5958 1.4177 H 0 0 0 0 0 0 1.5556 -0.7445 3.1648 H 0 0 0 0 0 0 0.9160 -2.0444 2.1689 H 0 0 0 0 0 0 -1.6147 4.0334 2.1138 H 0 0 0 0 0 0 -0.6628 1.3860 -0.2760 N 0 3 0 0 0 0 -1.0562 1.4624 -1.2309 H 0 0 0 0 0 0 -1.3258 1.7894 0.3669 H 0 0 0 0 0 0 -2.3263 -1.3839 -1.4432 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 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 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 2 41 1 44 -1 M END > ZINC03861890 > 14_S_41_20_16_15 > -101.645 > 6.58866e-05 > 1 > 14_S_41_20_16_15 > 14_S_41_20_16_15 > ZINC03861890-1301 $$$$ ZINC03861891 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 7.9833 7.6373 -1.1940 C 0 0 0 0 0 0 6.5362 7.1948 -1.0505 C 0 0 0 0 0 0 5.5721 8.0521 -0.6635 C 0 0 0 0 0 0 4.1579 7.6433 -0.5177 C 0 0 0 0 0 0 3.2810 8.4179 -0.1493 O 0 0 0 0 0 0 3.8763 6.3385 -0.8125 O 0 0 0 0 0 0 4.8273 5.4260 -1.2178 C 0 0 0 0 0 0 6.1864 5.7953 -1.3449 C 0 0 0 0 0 0 7.1395 4.8273 -1.7321 C 0 0 0 0 0 0 6.7441 3.5003 -1.9826 C 0 0 0 0 0 0 5.3911 3.1346 -1.8586 C 0 0 0 0 0 0 4.4262 4.0960 -1.4884 C 0 0 0 0 0 0 2.9650 3.6903 -1.3536 C 0 0 0 0 0 0 1.3257 2.8161 0.3162 C 0 0 2 0 0 0 0.7397 2.6486 -0.5880 H 0 0 0 0 0 0 0.6411 3.8465 1.2529 C 0 0 0 0 0 0 0.4893 5.2749 0.6814 C 0 0 0 0 0 0 -0.4490 5.3196 -0.5363 C 0 0 0 0 0 0 -0.0080 6.2387 1.7681 C 0 0 0 0 0 0 1.5188 1.4463 0.9815 C 0 0 0 0 0 0 2.5773 0.8345 0.6948 O 0 0 0 0 0 0 5.0061 1.8460 -2.0777 O 0 0 0 0 0 0 8.3297 7.4921 -2.2179 H 0 0 0 0 0 0 8.1028 8.6937 -0.9505 H 0 0 0 0 0 0 8.6280 7.0682 -0.5234 H 0 0 0 0 0 0 5.8066 9.0831 -0.4426 H 0 0 0 0 0 0 8.1832 5.0857 -1.8336 H 0 0 0 0 0 0 7.4899 2.7717 -2.2680 H 0 0 0 0 0 0 2.7116 2.9157 -2.0788 H 0 0 0 0 0 0 2.3160 4.5356 -1.5782 H 0 0 0 0 0 0 -0.3508 3.4747 1.5198 H 0 0 0 0 0 0 1.1882 3.8840 2.1970 H 0 0 0 0 0 0 1.4666 5.6439 0.3724 H 0 0 0 0 0 0 -0.5475 6.3370 -0.9172 H 0 0 0 0 0 0 -0.0931 4.7018 -1.3593 H 0 0 0 0 0 0 -1.4494 4.9712 -0.2747 H 0 0 0 0 0 0 0.6692 6.2594 2.6228 H 0 0 0 0 0 0 -0.0816 7.2591 1.3893 H 0 0 0 0 0 0 -0.9936 5.9501 2.1362 H 0 0 0 0 0 0 5.7079 1.2195 -2.1985 H 0 0 0 0 0 0 2.7039 3.1919 0.0018 N 0 3 0 0 0 0 3.0917 3.7392 0.7471 H 0 0 0 0 0 0 3.0699 2.2281 0.1079 H 0 0 0 0 0 0 0.6547 1.0569 1.7829 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 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 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 2 41 1 44 -1 M END > ZINC03861891 > 14_R_41_20_16_15 > -100.312 > 8.64713e-05 > 1 > 14_R_41_20_16_15 > 14_R_41_20_16_15 > ZINC03861891-1302 $$$$ ZINC03861892 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.5578 -0.1535 -0.5922 C 0 0 0 0 0 0 -4.3658 -0.9885 -1.8685 C 0 0 0 0 0 0 -3.1101 -1.8946 -1.8510 C 0 0 1 0 0 0 -3.1669 -2.6242 -1.0419 H 0 0 0 0 0 0 -2.9066 -2.6757 -3.1566 C 0 0 0 0 0 0 -1.7140 -2.8943 -3.4848 O 0 0 0 0 0 0 -1.1466 -1.1085 -0.5129 C 0 0 0 0 0 0 0.1353 -0.2875 -0.6336 C 0 0 0 0 0 0 0.0766 1.0326 -1.1411 C 0 0 0 0 0 0 1.2511 1.7962 -1.2618 C 0 0 0 0 0 0 2.4878 1.2515 -0.8753 C 0 0 0 0 0 0 2.5636 -0.0601 -0.3547 C 0 0 0 0 0 0 1.3842 -0.8307 -0.2372 C 0 0 0 0 0 0 1.4267 -2.1114 0.2668 O 0 0 0 0 0 0 2.5719 -2.7364 0.6684 C 0 0 0 0 0 0 2.5343 -3.8749 1.1299 O 0 0 0 0 0 0 3.8355 -1.9563 0.5323 C 0 0 0 0 0 0 3.8312 -0.6842 0.0691 C 0 0 0 0 0 0 5.1183 0.1355 -0.0495 C 0 0 0 0 0 0 6.3222 -0.4985 0.6673 C 0 0 0 0 0 0 6.3839 -2.0065 0.4195 C 0 0 0 0 0 0 5.1115 -2.6883 0.9437 C 0 0 0 0 0 0 -1.1172 1.5681 -1.5394 O 0 0 0 0 0 0 -5.5027 0.3900 -0.6343 H 0 0 0 0 0 0 -4.5877 -0.7874 0.2948 H 0 0 0 0 0 0 -3.7670 0.5850 -0.4624 H 0 0 0 0 0 0 -4.3495 -0.3364 -2.7437 H 0 0 0 0 0 0 -5.2481 -1.6193 -1.9960 H 0 0 0 0 0 0 -0.9519 -2.1397 -0.2182 H 0 0 0 0 0 0 -1.7713 -0.6652 0.2621 H 0 0 0 0 0 0 1.2231 2.8013 -1.6588 H 0 0 0 0 0 0 3.3729 1.8586 -0.9916 H 0 0 0 0 0 0 5.3407 0.2765 -1.1082 H 0 0 0 0 0 0 4.9658 1.1242 0.3840 H 0 0 0 0 0 0 7.2462 -0.0210 0.3387 H 0 0 0 0 0 0 6.2483 -0.3155 1.7406 H 0 0 0 0 0 0 6.4924 -2.1971 -0.6495 H 0 0 0 0 0 0 7.2632 -2.4371 0.9007 H 0 0 0 0 0 0 5.1342 -2.7400 2.0330 H 0 0 0 0 0 0 5.0860 -3.7186 0.5841 H 0 0 0 0 0 0 -1.0534 2.4804 -1.7995 H 0 0 0 0 0 0 -3.9079 -2.9772 -3.8253 O 0 5 0 0 0 0 -1.8731 -1.1191 -1.7880 N 0 3 0 0 0 0 -1.9892 -0.1957 -2.1748 H 0 0 0 0 0 0 -1.3881 -1.7023 -2.4924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 43 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 43 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 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 18 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 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC03861892 > 3_S_43_5_2_4 > -90.1617 > 6.02097e-05 > 1 > 3_S_43_5_2_4 > 3_S_43_5_2_4 > ZINC03861892-1303 $$$$ ZINC03861893 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.0892 7.0974 -2.5970 C 0 0 0 0 0 0 4.4891 5.6280 -2.8057 C 0 0 0 0 0 0 4.2273 4.7383 -1.5743 C 0 0 2 0 0 0 4.7411 5.1384 -0.6978 H 0 0 0 0 0 0 4.6875 3.3044 -1.8551 C 0 0 0 0 0 0 3.8027 2.4833 -2.2078 O 0 0 0 0 0 0 2.4081 4.2835 0.0638 C 0 0 0 0 0 0 1.1770 3.3898 0.0723 C 0 0 0 0 0 0 1.3194 1.9817 0.0621 C 0 0 0 0 0 0 0.1776 1.1635 0.0987 C 0 0 0 0 0 0 -1.1067 1.7361 0.1250 C 0 0 0 0 0 0 -1.2634 3.1404 0.1131 C 0 0 0 0 0 0 -0.1166 3.9643 0.0750 C 0 0 0 0 0 0 -0.2282 5.3349 0.0116 O 0 0 0 0 0 0 -1.4211 5.9969 -0.0381 C 0 0 0 0 0 0 -1.4445 7.2218 -0.1336 O 0 0 0 0 0 0 -2.6519 5.1563 0.0289 C 0 0 0 0 0 0 -2.5783 3.8070 0.1178 C 0 0 0 0 0 0 -3.8308 2.9341 0.2166 C 0 0 0 0 0 0 -5.1142 3.7303 0.5060 C 0 0 0 0 0 0 -5.1738 5.0089 -0.3318 C 0 0 0 0 0 0 -3.9761 5.9165 -0.0134 C 0 0 0 0 0 0 2.5476 1.3847 0.0261 O 0 0 0 0 0 0 4.3485 7.6906 -3.4751 H 0 0 0 0 0 0 3.0191 7.2167 -2.4291 H 0 0 0 0 0 0 4.6173 7.5322 -1.7472 H 0 0 0 0 0 0 5.5560 5.5901 -3.0377 H 0 0 0 0 0 0 3.9877 5.2219 -3.6864 H 0 0 0 0 0 0 2.2346 5.2160 0.6007 H 0 0 0 0 0 0 3.2161 3.7770 0.5955 H 0 0 0 0 0 0 0.2886 0.0877 0.1006 H 0 0 0 0 0 0 -1.9602 1.0753 0.1426 H 0 0 0 0 0 0 -3.9349 2.3722 -0.7125 H 0 0 0 0 0 0 -3.7074 2.2074 1.0205 H 0 0 0 0 0 0 -5.9898 3.1084 0.3147 H 0 0 0 0 0 0 -5.1518 3.9933 1.5644 H 0 0 0 0 0 0 -5.1718 4.7505 -1.3920 H 0 0 0 0 0 0 -6.1067 5.5431 -0.1462 H 0 0 0 0 0 0 -4.1184 6.3981 0.9550 H 0 0 0 0 0 0 -3.9288 6.7163 -0.7545 H 0 0 0 0 0 0 3.0895 1.5365 -0.7609 H 0 0 0 0 0 0 5.8700 3.0371 -1.6061 O 0 5 0 0 0 0 2.7960 4.5650 -1.3279 N 0 3 0 0 0 0 2.7775 3.6500 -1.8064 H 0 0 0 0 0 0 2.2210 5.2304 -1.8097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 43 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 43 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 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 18 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 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC03861893 > 3_R_43_5_2_4 > -90.1547 > 9.22687e-05 > 1 > 3_R_43_5_2_4 > 3_R_43_5_2_4 > ZINC03861893-1304 $$$$ ZINC03861914 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.7445 3.4734 0.1356 C 0 0 0 0 0 0 1.1325 2.0231 -0.1634 C 0 0 0 0 0 0 -0.0291 1.2119 -0.1143 O 0 0 0 0 0 0 0.0596 -0.1037 -0.3455 C 0 0 0 0 0 0 1.1142 -0.6927 -0.6102 O 0 0 0 0 0 0 -1.2232 -0.7996 -0.2669 C 0 0 0 0 0 0 -1.3851 -2.1605 -0.2002 C 0 0 0 0 0 0 -2.7678 -2.3269 -0.2472 N 0 0 0 0 0 0 -3.3946 -1.1273 -0.3099 N 0 0 0 0 0 0 -2.4833 -0.2100 -0.3249 N 0 0 0 0 0 0 -3.5186 -3.5290 -0.2863 C 0 0 0 0 0 0 -4.8356 -3.6999 0.2482 C 0 0 0 0 0 0 -5.2404 -4.9256 0.0513 N 0 0 0 0 0 0 -4.1803 -5.5532 -0.6222 O 0 0 0 0 0 0 -3.1164 -4.6581 -0.8191 N 0 0 0 0 0 0 -5.6389 -2.7719 0.9241 N 0 0 0 0 0 0 -0.3665 -3.2592 -0.0831 C 0 0 0 0 0 0 1.3714 -4.5387 -1.3521 C 0 0 0 0 0 0 0.7093 -5.9259 -1.4366 C 0 0 0 0 0 0 2.3599 -4.3371 -2.5102 C 0 0 0 0 0 0 0.0252 3.8472 -0.5938 H 0 0 0 0 0 0 0.2960 3.5657 1.1252 H 0 0 0 0 0 0 1.6184 4.1246 0.1045 H 0 0 0 0 0 0 1.8631 1.6721 0.5670 H 0 0 0 0 0 0 1.5933 1.9542 -1.1499 H 0 0 0 0 0 0 -5.3990 -1.7936 1.0030 H 0 0 0 0 0 0 -6.5789 -3.0284 1.1940 H 0 0 0 0 0 0 0.3515 -3.0005 0.6975 H 0 0 0 0 0 0 -0.8248 -4.1891 0.2492 H 0 0 0 0 0 0 1.9421 -4.4783 -0.4227 H 0 0 0 0 0 0 1.4642 -6.7142 -1.4536 H 0 0 0 0 0 0 0.0642 -6.1349 -0.5826 H 0 0 0 0 0 0 0.1098 -6.0388 -2.3414 H 0 0 0 0 0 0 2.8712 -3.3752 -2.4435 H 0 0 0 0 0 0 3.1339 -5.1070 -2.5004 H 0 0 0 0 0 0 1.8684 -4.3883 -3.4832 H 0 0 0 0 0 0 0.3628 -3.4538 -1.3552 N 0 3 0 0 0 0 0.8506 -2.5810 -1.5290 H 0 0 0 0 0 0 -0.2958 -3.6098 -2.1053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 30 1 0 0 0 18 37 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03861914 > 28.2175 > 5.16012e-05 > 1 > ZINC03861914-1305 $$$$ ZINC03861974 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.5936 -5.2331 -8.3442 C 0 0 0 0 0 0 -5.1767 -3.9891 -7.5579 C 0 0 0 0 0 0 -3.8979 -4.2286 -6.9878 O 0 0 0 0 0 0 -3.3121 -3.2268 -6.2464 C 0 0 0 0 0 0 -2.0296 -3.4865 -5.7295 C 0 0 0 0 0 0 -1.3493 -2.5241 -4.9609 C 0 0 0 0 0 0 -1.9452 -1.2693 -4.6873 C 0 0 0 0 0 0 -3.2365 -1.0082 -5.2063 C 0 0 0 0 0 0 -3.9121 -1.9735 -5.9773 C 0 0 0 0 0 0 -1.2560 -0.2908 -3.8995 N 0 0 0 0 0 0 -1.2028 1.0252 -4.1726 C 0 0 0 0 0 0 -1.7239 1.6134 -5.1125 O 0 0 0 0 0 0 -0.4048 1.7802 -3.1162 C 0 0 0 0 0 0 0.0765 0.6616 -2.1835 C 0 0 2 0 0 0 1.1597 0.5352 -2.2225 H 0 0 0 0 0 0 -0.5819 -0.5657 -2.7733 C 0 0 0 0 0 0 -0.5698 -1.6123 -2.1301 O 0 0 0 0 0 0 0.2796 1.7171 0.0860 C 0 0 0 0 0 0 -0.6567 1.9995 1.2503 C 0 0 0 0 0 0 -1.8132 1.6062 1.1672 O 0 0 0 0 0 0 -0.2117 2.6618 2.3096 N 0 0 0 0 0 0 -4.8794 -5.4499 -9.1389 H 0 0 0 0 0 0 -5.6461 -6.1067 -7.6941 H 0 0 0 0 0 0 -6.5733 -5.0965 -8.8023 H 0 0 0 0 0 0 -5.9107 -3.7868 -6.7764 H 0 0 0 0 0 0 -5.1411 -3.1277 -8.2269 H 0 0 0 0 0 0 -1.5639 -4.4406 -5.9312 H 0 0 0 0 0 0 -0.3652 -2.7726 -4.5909 H 0 0 0 0 0 0 -3.7306 -0.0635 -5.0288 H 0 0 0 0 0 0 -4.8928 -1.7269 -6.3548 H 0 0 0 0 0 0 -1.0452 2.5155 -2.6271 H 0 0 0 0 0 0 0.4255 2.3038 -3.5924 H 0 0 0 0 0 0 1.2350 1.3198 0.4322 H 0 0 0 0 0 0 0.4656 2.6514 -0.4461 H 0 0 0 0 0 0 0.7348 3.0065 2.3943 H 0 0 0 0 0 0 -0.8647 2.8395 3.0642 H 0 0 0 0 0 0 -0.4031 0.7430 -0.7875 N 0 3 0 0 0 0 -0.3224 -0.1822 -0.3786 H 0 0 0 0 0 0 -1.3929 0.9625 -0.7218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 16 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 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 37 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03861974 > 14_R_37_16_13_15 > -40.5757 > 9.81825e-05 > 1 > 14_R_37_16_13_15 > 14_R_37_16_13_15 > ZINC03861974-1306 $$$$ ZINC03861975 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.5830 10.1764 -7.7348 C 0 0 0 0 0 0 -5.4154 9.6054 -6.3257 C 0 0 0 0 0 0 -4.5385 8.4902 -6.3967 O 0 0 0 0 0 0 -4.2327 7.8211 -5.2326 C 0 0 0 0 0 0 -3.3434 6.7360 -5.3390 C 0 0 0 0 0 0 -2.9691 5.9913 -4.2053 C 0 0 0 0 0 0 -3.4851 6.3185 -2.9283 C 0 0 0 0 0 0 -4.3800 7.4101 -2.8205 C 0 0 0 0 0 0 -4.7497 8.1537 -3.9577 C 0 0 0 0 0 0 -3.1122 5.5656 -1.7688 N 0 0 0 0 0 0 -2.7395 6.1040 -0.5944 C 0 0 0 0 0 0 -2.6265 7.2935 -0.3240 O 0 0 0 0 0 0 -2.4012 5.0269 0.4290 C 0 0 0 0 0 0 -2.7047 3.7274 -0.3273 C 0 0 1 0 0 0 -3.5550 3.1953 0.1024 H 0 0 0 0 0 0 -3.0850 4.2261 -1.7043 C 0 0 0 0 0 0 -3.1936 3.4137 -2.6193 O 0 0 0 0 0 0 -1.1422 2.0140 0.6363 C 0 0 0 0 0 0 0.2748 1.5337 0.3647 C 0 0 0 0 0 0 0.8809 2.0303 -0.5760 O 0 0 0 0 0 0 0.8187 0.6085 1.1438 N 0 0 0 0 0 0 -4.6242 10.4971 -8.1425 H 0 0 0 0 0 0 -6.0017 9.4308 -8.4110 H 0 0 0 0 0 0 -6.2507 11.0381 -7.7310 H 0 0 0 0 0 0 -6.3880 9.3014 -5.9356 H 0 0 0 0 0 0 -5.0053 10.3719 -5.6662 H 0 0 0 0 0 0 -2.9440 6.4764 -6.3090 H 0 0 0 0 0 0 -2.2809 5.1705 -4.3423 H 0 0 0 0 0 0 -4.7937 7.6993 -1.8647 H 0 0 0 0 0 0 -5.4322 8.9793 -3.8250 H 0 0 0 0 0 0 -3.0348 5.1481 1.3089 H 0 0 0 0 0 0 -1.3587 5.1248 0.7344 H 0 0 0 0 0 0 -1.8231 1.1742 0.7830 H 0 0 0 0 0 0 -1.1382 2.6190 1.5445 H 0 0 0 0 0 0 1.7676 0.3169 0.9390 H 0 0 0 0 0 0 0.3419 0.1935 1.9326 H 0 0 0 0 0 0 -1.5546 2.8207 -0.5286 N 0 3 0 0 0 0 -0.7182 3.3055 -0.8399 H 0 0 0 0 0 0 -1.7839 2.1964 -1.2950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 16 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 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 37 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03861975 > 14_S_37_16_13_15 > -40.3027 > 8.77774e-05 > 1 > 14_S_37_16_13_15 > 14_S_37_16_13_15 > ZINC03861975-1307 $$$$ ZINC03861996 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.1307 -1.4691 1.5489 C 0 0 0 0 0 0 4.1430 -0.3508 1.2121 C 0 0 0 0 0 0 3.0263 -0.9276 0.5526 O 0 0 0 0 0 0 1.9872 -0.1044 0.1667 C 0 0 0 0 0 0 1.9784 1.3001 0.3596 C 0 0 0 0 0 0 0.8840 2.0869 -0.0542 C 0 0 0 0 0 0 -0.2107 1.4547 -0.6784 C 0 0 0 0 0 0 -0.2154 0.0625 -0.8757 C 0 0 0 0 0 0 0.8818 -0.7263 -0.4543 C 0 0 0 0 0 0 0.9489 -2.0932 -0.6138 O 0 0 0 0 0 0 -0.1573 -2.7690 -1.2081 C 0 0 0 0 0 0 0.1468 -4.2678 -1.2510 C 0 0 0 0 0 0 -0.6418 -5.0643 -1.7455 O 0 0 0 0 0 0 1.3010 -4.6681 -0.7303 N 0 0 0 0 0 0 0.9346 3.5425 0.1762 C 0 0 0 0 0 0 -0.0365 4.3852 0.5938 C 0 0 0 0 0 0 -1.3829 4.0894 1.0459 C 0 0 0 0 0 0 -1.9800 3.0234 1.1612 O 0 0 0 0 0 0 -1.8827 5.2852 1.3557 N 0 0 0 0 0 0 -1.0225 6.2854 1.1692 C 0 0 0 0 0 0 -1.2278 7.4738 1.3795 O 0 0 0 0 0 0 0.1060 5.7508 0.7135 N 0 0 0 0 0 0 4.6701 -2.2121 2.2002 H 0 0 0 0 0 0 5.4667 -1.9775 0.6450 H 0 0 0 0 0 0 6.0094 -1.0743 2.0587 H 0 0 0 0 0 0 4.6280 0.3846 0.5682 H 0 0 0 0 0 0 3.8282 0.1487 2.1297 H 0 0 0 0 0 0 2.8092 1.7978 0.8344 H 0 0 0 0 0 0 -1.0590 2.0302 -1.0189 H 0 0 0 0 0 0 -1.0776 -0.3752 -1.3543 H 0 0 0 0 0 0 -1.0671 -2.6128 -0.6266 H 0 0 0 0 0 0 -0.3269 -2.4161 -2.2264 H 0 0 0 0 0 0 1.9024 -3.9536 -0.3420 H 0 0 0 0 0 0 1.5406 -5.6446 -0.7367 H 0 0 0 0 0 0 1.8787 3.9902 -0.0966 H 0 0 0 0 0 0 -2.8149 5.4189 1.7076 H 0 0 0 0 0 0 0.9422 6.2607 0.4792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03861996 > -27.7765 > 5.98859e-05 > 1 > ZINC03861996-1308 $$$$ ZINC03861997 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.0236 3.2896 -0.8294 C 0 0 0 0 0 0 4.0604 2.1174 -0.6365 C 0 0 0 0 0 0 2.7465 2.6410 -0.5125 O 0 0 0 0 0 0 1.6967 1.7574 -0.3618 C 0 0 0 0 0 0 1.8491 0.3534 -0.2419 C 0 0 0 0 0 0 0.7301 -0.4907 -0.0769 C 0 0 0 0 0 0 -0.5595 0.0836 -0.0404 C 0 0 0 0 0 0 -0.7225 1.4756 -0.1569 C 0 0 0 0 0 0 0.4013 2.3140 -0.3086 C 0 0 0 0 0 0 0.2650 3.6741 -0.4505 O 0 0 0 0 0 0 -0.4044 4.3598 0.6109 C 0 0 0 0 0 0 0.6123 4.8632 1.6435 C 0 0 0 0 0 0 0.2478 5.4692 2.6439 O 0 0 0 0 0 0 1.8989 4.6246 1.4176 N 0 0 0 0 0 0 0.9539 -1.9453 0.0102 C 0 0 0 0 0 0 0.1258 -2.9361 -0.3797 C 0 0 0 0 0 0 0.3884 -4.3453 -0.2168 C 0 0 0 0 0 0 1.3508 -4.9122 0.2935 O 0 0 0 0 0 0 -0.6773 -4.9319 -0.7610 N 0 0 0 0 0 0 -1.5647 -4.0645 -1.2522 C 0 0 0 0 0 0 -2.6186 -4.3382 -1.8115 O 0 0 0 0 0 0 -1.0871 -2.8437 -1.0271 N 0 0 0 0 0 0 4.7715 3.8580 -1.7251 H 0 0 0 0 0 0 4.9882 3.9707 0.0209 H 0 0 0 0 0 0 6.0501 2.9381 -0.9344 H 0 0 0 0 0 0 4.3364 1.5609 0.2606 H 0 0 0 0 0 0 4.1242 1.4439 -1.4927 H 0 0 0 0 0 0 2.8269 -0.1014 -0.2784 H 0 0 0 0 0 0 -1.4375 -0.5281 0.1001 H 0 0 0 0 0 0 -1.7165 1.8973 -0.1376 H 0 0 0 0 0 0 -0.9231 5.2217 0.1909 H 0 0 0 0 0 0 -1.1588 3.7543 1.1139 H 0 0 0 0 0 0 2.1459 4.0865 0.5913 H 0 0 0 0 0 0 2.5844 4.9476 2.0775 H 0 0 0 0 0 0 1.8751 -2.2398 0.4963 H 0 0 0 0 0 0 -0.7986 -5.9289 -0.8060 H 0 0 0 0 0 0 -1.5112 -1.9782 -1.3186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03861997 > -32.8551 > 0.000113685 > 1 > ZINC03861997-1309 $$$$ ZINC03861999 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.9397 -0.5075 1.5337 C 0 0 0 0 0 0 2.8662 -1.0535 0.7824 O 0 0 0 0 0 0 1.8877 -0.1984 0.3161 C 0 0 0 0 0 0 1.9073 1.2052 0.5146 C 0 0 0 0 0 0 0.8759 2.0275 0.0165 C 0 0 0 0 0 0 -0.1834 1.4319 -0.6982 C 0 0 0 0 0 0 -0.2157 0.0410 -0.9021 C 0 0 0 0 0 0 0.8177 -0.7836 -0.3964 C 0 0 0 0 0 0 0.8539 -2.1516 -0.5570 O 0 0 0 0 0 0 -0.2202 -2.7889 -1.2456 C 0 0 0 0 0 0 0.0373 -4.2968 -1.2738 C 0 0 0 0 0 0 -0.7334 -5.0644 -1.8375 O 0 0 0 0 0 0 1.1305 -4.7377 -0.6623 N 0 0 0 0 0 0 0.9532 3.4802 0.2574 C 0 0 0 0 0 0 -0.0219 4.3522 0.5985 C 0 0 0 0 0 0 -1.4093 4.0981 0.9380 C 0 0 0 0 0 0 -2.0467 3.0512 0.9992 O 0 0 0 0 0 0 -1.8951 5.3084 1.2117 N 0 0 0 0 0 0 -0.9916 6.2814 1.1007 C 0 0 0 0 0 0 -1.1762 7.4751 1.2992 O 0 0 0 0 0 0 0.1530 5.7125 0.7359 N 0 0 0 0 0 0 4.5217 0.1998 0.9414 H 0 0 0 0 0 0 3.5831 -0.0159 2.4399 H 0 0 0 0 0 0 4.6101 -1.3111 1.8379 H 0 0 0 0 0 0 2.7118 1.6750 1.0581 H 0 0 0 0 0 0 -0.9823 2.0349 -1.1041 H 0 0 0 0 0 0 -1.0493 -0.3675 -1.4518 H 0 0 0 0 0 0 -1.1698 -2.6054 -0.7406 H 0 0 0 0 0 0 -0.2933 -2.4265 -2.2721 H 0 0 0 0 0 0 1.7211 -4.0459 -0.2203 H 0 0 0 0 0 0 1.3372 -5.7217 -0.6561 H 0 0 0 0 0 0 1.9300 3.8985 0.0644 H 0 0 0 0 0 0 -2.8482 5.4706 1.4871 H 0 0 0 0 0 0 1.0210 6.1963 0.5729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC03861999 > -25.6896 > 8.77227e-05 > 1 > ZINC03861999-1310 $$$$ ZINC03862010 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.6799 -8.6179 2.1497 C 0 0 0 0 0 0 0.1617 -7.1875 2.1743 C 0 0 0 0 0 0 0.9196 -6.2648 2.4649 O 0 0 0 0 0 0 -1.1270 -7.0164 1.8667 N 0 0 0 0 0 0 -1.8223 -5.7398 1.7967 C 0 0 0 0 0 0 -1.7808 -5.1729 0.3708 C 0 0 0 0 0 0 -2.7420 -4.0372 0.1954 C 0 0 0 0 0 0 -2.4475 -2.6294 0.1308 C 0 0 0 0 0 0 -1.2533 -1.8790 0.2089 C 0 0 0 0 0 0 -1.2449 -0.4755 0.1105 C 0 0 0 0 0 0 -2.4710 0.2069 -0.0717 C 0 0 0 0 0 0 -3.6940 -0.4975 -0.1538 C 0 0 0 0 0 0 -3.6682 -1.9092 -0.0508 C 0 0 0 0 0 0 -4.6367 -2.8904 -0.0837 N 0 0 0 0 0 0 -5.6473 -2.8558 -0.1909 H 0 0 0 0 0 0 -4.1043 -4.1487 0.0651 C 0 0 0 0 0 0 -5.0838 -5.2522 0.0528 C 0 0 0 0 0 0 -4.6839 -6.4255 0.2084 O 0 0 0 0 0 0 -4.9541 0.2492 -0.3427 N 0 3 0 0 0 0 -4.8890 1.4735 -0.4289 O 0 0 0 0 0 0 -6.0119 -0.3661 -0.4067 O 0 5 0 0 0 0 -0.0181 0.1447 0.2000 O 0 0 0 0 0 0 0.0273 1.5616 0.1205 C 0 0 0 0 0 0 1.7388 -8.6427 2.4074 H 0 0 0 0 0 0 0.1369 -9.2312 2.8684 H 0 0 0 0 0 0 0.5586 -9.0481 1.1557 H 0 0 0 0 0 0 -1.6890 -7.8182 1.6201 H 0 0 0 0 0 0 -1.4188 -5.0217 2.5124 H 0 0 0 0 0 0 -2.8566 -5.9238 2.0910 H 0 0 0 0 0 0 -2.0358 -5.9609 -0.3396 H 0 0 0 0 0 0 -0.7656 -4.8620 0.1252 H 0 0 0 0 0 0 -0.3217 -2.4056 0.3510 H 0 0 0 0 0 0 -2.4964 1.2822 -0.1509 H 0 0 0 0 0 0 1.0611 1.8934 0.2150 H 0 0 0 0 0 0 -0.3471 1.9190 -0.8397 H 0 0 0 0 0 0 -0.5424 2.0244 0.9274 H 0 0 0 0 0 0 -6.2865 -4.9389 -0.1039 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 3 19 1 21 -1 37 -1 M END > ZINC03862010 > -44.941 > 0.000154448 > 1 > ZINC03862010-1311 $$$$ ZINC03862013 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4088 3.5095 0.3817 C 0 0 0 0 0 0 -1.1503 2.8255 0.0819 N 0 0 0 0 0 0 -0.1245 3.3987 -0.5560 C 0 0 0 0 0 0 -0.0848 4.5414 -0.9918 O 0 0 0 0 0 0 1.0719 2.4555 -0.6251 C 0 0 0 0 0 0 0.5417 1.1785 0.0504 C 0 0 2 0 0 0 0.4512 0.3536 -0.6588 H 0 0 0 0 0 0 -0.8468 1.5929 0.4891 C 0 0 0 0 0 0 -1.4870 0.8747 1.2502 O 0 0 0 0 0 0 2.5214 0.0446 1.0622 C 0 0 0 0 0 0 3.1614 -0.4148 2.3834 C 0 0 0 0 0 0 4.4675 -1.1425 2.1373 C 0 0 0 0 0 0 4.4718 -2.5414 1.9355 C 0 0 0 0 0 0 5.6831 -3.2146 1.6777 C 0 0 0 0 0 0 6.8872 -2.4872 1.6209 C 0 0 0 0 0 0 6.8935 -1.0967 1.8367 C 0 0 0 0 0 0 5.6829 -0.4226 2.0944 C 0 0 0 0 0 0 8.4302 -3.3245 1.2725 S 0 0 0 0 0 0 8.2104 -4.7702 1.4020 O 0 0 0 0 0 0 9.0278 -2.7410 0.0657 O 0 0 0 0 0 0 9.4139 -2.8715 2.5810 N 0 0 0 0 0 0 -2.2929 4.1607 1.2491 H 0 0 0 0 0 0 -2.7284 4.1286 -0.4590 H 0 0 0 0 0 0 -3.2170 2.8065 0.5925 H 0 0 0 0 0 0 1.9249 2.9039 -0.1148 H 0 0 0 0 0 0 1.3408 2.2865 -1.6691 H 0 0 0 0 0 0 2.3459 -0.8219 0.4214 H 0 0 0 0 0 0 3.2135 0.6971 0.5264 H 0 0 0 0 0 0 3.3549 0.4358 3.0397 H 0 0 0 0 0 0 2.4900 -1.0796 2.9306 H 0 0 0 0 0 0 3.5560 -3.1144 1.9741 H 0 0 0 0 0 0 5.6983 -4.2838 1.5161 H 0 0 0 0 0 0 7.8328 -0.5625 1.7937 H 0 0 0 0 0 0 5.7062 0.6460 2.2557 H 0 0 0 0 0 0 9.1660 -3.4410 3.3872 H 0 0 0 0 0 0 10.3833 -3.0417 2.3186 H 0 0 0 0 0 0 1.2450 0.7575 1.2842 N 0 3 0 0 0 0 0.5884 0.1389 1.7526 H 0 0 0 0 0 0 1.3766 1.5544 1.8913 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 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03862013 > 6_R_37_8_5_7 > -21.0371 > 7.90215e-05 > 1 > 6_R_37_8_5_7 > 6_R_37_8_5_7 > ZINC03862013-1312 $$$$ ZINC03862014 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.2775 3.5906 -2.6771 C 0 0 0 0 0 0 1.0100 2.5448 -1.6890 N 0 0 0 0 0 0 0.1461 1.5425 -1.8805 C 0 0 0 0 0 0 -0.5208 1.3378 -2.8857 O 0 0 0 0 0 0 0.0230 0.6804 -0.6284 C 0 0 0 0 0 0 1.0284 1.3323 0.3373 C 0 0 1 0 0 0 1.8759 0.6755 0.5425 H 0 0 0 0 0 0 1.5212 2.5226 -0.4580 C 0 0 0 0 0 0 2.1908 3.3904 0.0927 O 0 0 0 0 0 0 0.1758 0.8934 2.6414 C 0 0 0 0 0 0 -0.3524 1.5517 3.9275 C 0 0 0 0 0 0 -0.6384 0.5169 4.9967 C 0 0 0 0 0 0 -1.9164 -0.0805 5.0812 C 0 0 0 0 0 0 -2.1725 -1.0638 6.0579 C 0 0 0 0 0 0 -1.1515 -1.4492 6.9464 C 0 0 0 0 0 0 0.1197 -0.8478 6.8796 C 0 0 0 0 0 0 0.3767 0.1359 5.9033 C 0 0 0 0 0 0 -1.4864 -2.7155 8.1661 S 0 0 0 0 0 0 -1.8946 -3.9454 7.4772 O 0 0 0 0 0 0 -0.3970 -2.7084 9.1500 O 0 0 0 0 0 0 -2.8592 -2.1184 8.9687 N 0 0 0 0 0 0 1.3328 3.1731 -3.6846 H 0 0 0 0 0 0 0.4816 4.3364 -2.6695 H 0 0 0 0 0 0 2.2224 4.1028 -2.4859 H 0 0 0 0 0 0 0.2929 -0.3491 -0.8689 H 0 0 0 0 0 0 -1.0069 0.6952 -0.2704 H 0 0 0 0 0 0 -0.5548 0.1713 2.2718 H 0 0 0 0 0 0 1.0859 0.3334 2.8658 H 0 0 0 0 0 0 0.3694 2.2698 4.3218 H 0 0 0 0 0 0 -1.2685 2.1120 3.7310 H 0 0 0 0 0 0 -2.7118 0.2017 4.4057 H 0 0 0 0 0 0 -3.1419 -1.5369 6.1344 H 0 0 0 0 0 0 0.8901 -1.1516 7.5751 H 0 0 0 0 0 0 1.3586 0.5865 5.8645 H 0 0 0 0 0 0 -2.5637 -1.4079 9.6346 H 0 0 0 0 0 0 -3.2984 -2.8954 9.4596 H 0 0 0 0 0 0 0.4601 1.8897 1.5863 N 0 3 0 0 0 0 -0.3630 2.4359 1.3733 H 0 0 0 0 0 0 1.1656 2.5423 1.9176 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 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03862014 > 6_S_37_8_5_7 > -21.0371 > 5.74194e-05 > 1 > 6_S_37_8_5_7 > 6_S_37_8_5_7 > ZINC03862014-1313 $$$$ ZINC03862021 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.6370 0.8305 -2.5400 C 0 0 0 0 0 0 -2.0736 1.9243 -1.5454 C 0 0 0 0 0 0 -3.3131 1.4351 -0.7802 C 0 0 0 0 0 0 -2.4395 3.2242 -2.2905 C 0 0 0 0 0 0 -1.0184 2.1663 -0.5560 N 0 0 0 0 0 0 0.2263 2.6347 -0.7579 C 0 0 0 0 0 0 0.6722 2.9480 -1.8601 O 0 0 0 0 0 0 1.1155 2.7722 0.4718 C 0 0 0 0 0 0 1.8116 1.1788 1.0031 S 0 0 0 0 0 0 2.1451 1.6090 2.6799 C 0 0 0 0 0 0 3.3581 1.8336 3.1706 N 0 0 0 0 0 0 3.1330 2.1908 4.4931 N 0 0 0 0 0 0 1.8622 2.1877 4.7789 N 0 0 0 0 0 0 1.2332 1.7931 3.6484 N 0 0 0 0 0 0 -0.1652 1.6997 3.4684 C 0 0 0 0 0 0 -0.9792 2.8029 3.8006 C 0 0 0 0 0 0 -2.3645 2.7560 3.5513 C 0 0 0 0 0 0 -2.9518 1.6055 2.9817 C 0 0 0 0 0 0 -2.1381 0.4904 2.6875 C 0 0 0 0 0 0 -0.7529 0.5319 2.9336 C 0 0 0 0 0 0 -4.4250 1.5704 2.6831 C 0 0 0 0 0 0 -4.8973 0.5432 2.1492 O 0 0 0 0 0 0 -1.3590 -0.0881 -2.0223 H 0 0 0 0 0 0 -2.4422 0.5852 -3.2330 H 0 0 0 0 0 0 -0.7812 1.1437 -3.1386 H 0 0 0 0 0 0 -3.6741 2.1855 -0.0750 H 0 0 0 0 0 0 -4.1417 1.2123 -1.4528 H 0 0 0 0 0 0 -3.1139 0.5273 -0.2089 H 0 0 0 0 0 0 -1.6149 3.5944 -2.8998 H 0 0 0 0 0 0 -3.2861 3.0678 -2.9595 H 0 0 0 0 0 0 -2.7176 4.0155 -1.5934 H 0 0 0 0 0 0 -1.2759 1.9417 0.3960 H 0 0 0 0 0 0 1.9351 3.4576 0.2541 H 0 0 0 0 0 0 0.5321 3.2303 1.2693 H 0 0 0 0 0 0 -0.5441 3.6953 4.2263 H 0 0 0 0 0 0 -2.9940 3.6035 3.7861 H 0 0 0 0 0 0 -2.5939 -0.3941 2.2635 H 0 0 0 0 0 0 -0.1485 -0.3298 2.6911 H 0 0 0 0 0 0 -5.1110 2.5815 2.9464 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03862021 > -8.4045 > 0.000143863 > 1 > ZINC03862021-1314 $$$$ ZINC03862025 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.9386 0.5443 1.7642 C 0 0 0 0 0 0 8.3215 0.8038 1.6840 C 0 0 0 0 0 0 8.7772 1.9723 1.0478 C 0 0 0 0 0 0 7.8613 2.8932 0.5071 C 0 0 0 0 0 0 6.4781 2.6342 0.5871 C 0 0 0 0 0 0 6.0062 1.4473 1.2044 C 0 0 0 0 0 0 4.6275 1.1167 1.3274 N 0 0 0 0 0 0 3.5919 1.5641 0.5965 C 0 0 0 0 0 0 3.6697 2.3624 -0.3348 O 0 0 0 0 0 0 2.2069 1.0224 0.9261 C 0 0 0 0 0 0 -0.1185 1.1220 -0.0284 C 0 0 0 0 0 0 -0.8892 1.1626 1.3111 C 0 0 0 0 0 0 -2.2953 0.5560 1.1701 C 0 0 0 0 0 0 -3.0956 1.2485 0.0567 C 0 0 0 0 0 0 -2.3359 1.2123 -1.2779 C 0 0 0 0 0 0 -0.9316 1.8221 -1.1371 C 0 0 0 0 0 0 10.5372 2.2859 0.9476 S 0 0 0 0 0 0 11.1838 1.1835 0.2264 O 0 0 0 0 0 0 10.7360 3.6864 0.5548 O 0 0 0 0 0 0 11.0354 2.1734 2.5677 N 0 0 0 0 0 0 6.6122 -0.3639 2.2504 H 0 0 0 0 0 0 9.0435 0.1134 2.0972 H 0 0 0 0 0 0 8.2260 3.7916 0.0293 H 0 0 0 0 0 0 5.8060 3.3674 0.1676 H 0 0 0 0 0 0 4.4309 0.4056 2.0164 H 0 0 0 0 0 0 1.9890 1.1603 1.9860 H 0 0 0 0 0 0 2.1881 -0.0465 0.7070 H 0 0 0 0 0 0 0.0173 0.0792 -0.3232 H 0 0 0 0 0 0 -0.3527 0.6156 2.0876 H 0 0 0 0 0 0 -0.9822 2.1911 1.6647 H 0 0 0 0 0 0 -2.8349 0.6375 2.1155 H 0 0 0 0 0 0 -2.2214 -0.5117 0.9559 H 0 0 0 0 0 0 -3.3050 2.2824 0.3371 H 0 0 0 0 0 0 -4.0681 0.7654 -0.0569 H 0 0 0 0 0 0 -2.9034 1.7511 -2.0390 H 0 0 0 0 0 0 -2.2627 0.1815 -1.6296 H 0 0 0 0 0 0 -1.0312 2.8877 -0.9213 H 0 0 0 0 0 0 -0.4161 1.7487 -2.0965 H 0 0 0 0 0 0 12.0421 2.0185 2.5746 H 0 0 0 0 0 0 10.8125 3.0484 3.0367 H 0 0 0 0 0 0 1.2192 1.7414 0.0910 N 0 3 0 0 0 0 1.6629 1.8005 -0.8198 H 0 0 0 0 0 0 1.1543 2.6946 0.4186 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC03862025 > -16.1448 > 9.12848e-05 > 1 > ZINC03862025-1315 $$$$ ZINC03862089 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.9335 0.7399 0.1034 C 0 0 0 0 0 0 -1.1078 1.3658 -1.2868 C 0 0 0 0 0 0 -0.6779 2.8389 -1.3763 C 0 0 0 0 0 0 -1.6240 3.7820 -0.6084 C 0 0 0 0 0 0 -0.9194 2.8043 1.6368 C 0 0 0 0 0 0 -1.6417 1.5030 1.2367 C 0 0 0 0 0 0 -0.3405 5.1543 1.0319 C 0 0 0 0 0 0 -0.3246 5.6439 2.4579 C 0 0 0 0 0 0 -1.3594 5.8880 3.3312 C 0 0 0 0 0 0 -0.8170 6.3388 4.5348 N 0 0 0 0 0 0 0.4654 6.4169 4.4310 N 0 0 0 0 0 0 0.8066 6.0013 3.1881 N 0 0 0 0 0 0 2.1698 6.0062 2.7961 C 0 0 0 0 0 0 3.2730 5.7846 3.6834 C 0 0 0 0 0 0 4.3997 5.8345 3.0247 N 0 0 0 0 0 0 4.0269 6.0937 1.6968 O 0 0 0 0 0 0 2.6308 6.1899 1.5816 N 0 0 0 0 0 0 3.2577 5.5068 5.0577 N 0 0 0 0 0 0 -2.8200 5.6691 3.0580 C 0 0 0 0 0 0 -3.1418 5.2098 1.9336 O 0 0 0 0 0 0 -1.3270 -0.2777 0.0694 H 0 0 0 0 0 0 0.1278 0.6323 0.3327 H 0 0 0 0 0 0 -0.5274 0.7827 -2.0039 H 0 0 0 0 0 0 -2.1471 1.2656 -1.6051 H 0 0 0 0 0 0 0.3604 2.9690 -1.0686 H 0 0 0 0 0 0 -0.7085 3.1206 -2.4301 H 0 0 0 0 0 0 -1.6777 4.7449 -1.1183 H 0 0 0 0 0 0 -2.6473 3.4045 -0.6421 H 0 0 0 0 0 0 0.1588 2.6402 1.6407 H 0 0 0 0 0 0 -1.1894 3.0387 2.6681 H 0 0 0 0 0 0 -2.6953 1.6792 1.0129 H 0 0 0 0 0 0 -1.6447 0.8508 2.1117 H 0 0 0 0 0 0 0.6501 4.8641 0.6887 H 0 0 0 0 0 0 -0.6542 5.9898 0.4045 H 0 0 0 0 0 0 2.4133 5.6308 5.6011 H 0 0 0 0 0 0 4.1268 5.5098 5.5709 H 0 0 0 0 0 0 -1.2497 4.0000 0.8124 N 0 3 0 0 0 0 -2.1286 4.3833 1.2297 H 0 0 0 0 0 0 -3.6708 5.8736 3.9389 O 0 5 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 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 37 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 37 38 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03862089 > -26.5389 > 0.000111771 > 1 > ZINC03862089-1316 $$$$ ZINC03862111 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4344 4.1584 7.8617 C 0 0 0 0 0 0 -1.8854 4.5810 7.5361 C 0 0 1 0 0 0 -2.6001 4.0680 8.1826 H 0 0 0 0 0 0 -2.1066 6.0759 7.5918 C 0 0 0 0 0 0 -3.3016 6.4012 7.7174 O 0 0 0 0 0 0 -2.3796 3.0679 5.6006 C 0 0 0 0 0 0 -2.9183 3.1128 4.1747 C 0 0 0 0 0 0 -4.1713 3.7231 3.9313 C 0 0 0 0 0 0 -4.6980 3.7818 2.6269 C 0 0 0 0 0 0 -3.9754 3.2310 1.5532 C 0 0 0 0 0 0 -2.7250 2.6257 1.7875 C 0 0 0 0 0 0 -2.1851 2.5615 3.0949 C 0 0 0 0 0 0 -0.9542 1.9690 3.3325 O 0 0 0 0 0 0 -0.1726 1.4010 2.3482 C 0 0 0 0 0 0 0.9095 0.8781 2.6005 O 0 0 0 0 0 0 -0.7409 1.4729 0.9834 C 0 0 0 0 0 0 -1.9140 2.0361 0.7277 C 0 0 0 0 0 0 -2.2719 1.9854 -0.7348 C 0 0 0 0 0 0 -1.0616 1.2582 -1.3788 C 0 0 0 0 0 0 -0.0610 0.9254 -0.2411 C 0 0 0 0 0 0 -4.8577 4.2786 4.9721 O 0 0 0 0 0 0 -0.1714 4.4705 8.8735 H 0 0 0 0 0 0 -0.3080 3.0776 7.8132 H 0 0 0 0 0 0 0.2945 4.6129 7.1887 H 0 0 0 0 0 0 -3.0838 2.5122 6.2210 H 0 0 0 0 0 0 -1.4225 2.5517 5.6641 H 0 0 0 0 0 0 -5.6532 4.2504 2.4349 H 0 0 0 0 0 0 -4.3826 3.2794 0.5535 H 0 0 0 0 0 0 -2.3954 2.9929 -1.1343 H 0 0 0 0 0 0 -3.2002 1.4323 -0.8837 H 0 0 0 0 0 0 -0.5892 1.8903 -2.1322 H 0 0 0 0 0 0 -1.3843 0.3471 -1.8848 H 0 0 0 0 0 0 0.1011 -0.1484 -0.1379 H 0 0 0 0 0 0 0.9045 1.4111 -0.3887 H 0 0 0 0 0 0 -5.6616 4.7292 4.7392 H 0 0 0 0 0 0 -1.2018 6.7724 7.0914 O 0 5 0 0 0 0 -2.2365 4.4285 6.1314 N 0 3 0 0 0 0 -1.5912 5.0380 5.6477 H 0 0 0 0 0 0 -3.1286 4.9197 6.1032 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 37 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 2 36 -1 37 1 M END > ZINC03862111 > 2_S_37_4_1_3 > -84.716 > 0.000157186 > 1 > 2_S_37_4_1_3 > 2_S_37_4_1_3 > ZINC03862111-1317 $$$$ ZINC03862112 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.2057 3.3052 0.9879 C 0 0 0 0 0 0 1.0539 3.0507 -0.2793 C 0 0 2 0 0 0 0.5491 3.4226 -1.1730 H 0 0 0 0 0 0 1.4467 1.6020 -0.4631 C 0 0 0 0 0 0 1.7779 1.3167 -1.6286 O 0 0 0 0 0 0 2.6013 5.0202 -0.1975 C 0 0 0 0 0 0 4.0866 5.3582 -0.2698 C 0 0 0 0 0 0 4.8458 4.8919 -1.3688 C 0 0 0 0 0 0 6.2193 5.1857 -1.4667 C 0 0 0 0 0 0 6.8465 5.9486 -0.4651 C 0 0 0 0 0 0 6.0977 6.4124 0.6344 C 0 0 0 0 0 0 4.7160 6.1224 0.7437 C 0 0 0 0 0 0 3.9734 6.5740 1.8240 O 0 0 0 0 0 0 4.4962 7.3283 2.8538 C 0 0 0 0 0 0 3.8029 7.7165 3.7901 O 0 0 0 0 0 0 5.9412 7.6266 2.7353 C 0 0 0 0 0 0 6.6755 7.2047 1.7146 C 0 0 0 0 0 0 8.1151 7.6352 1.8227 C 0 0 0 0 0 0 8.1546 8.4372 3.1508 C 0 0 0 0 0 0 6.7208 8.4258 3.7427 C 0 0 0 0 0 0 4.2390 4.1309 -2.3257 O 0 0 0 0 0 0 -0.7252 2.7387 0.9356 H 0 0 0 0 0 0 0.7159 2.9957 1.9016 H 0 0 0 0 0 0 -0.0603 4.3564 1.0914 H 0 0 0 0 0 0 2.1063 5.4395 -1.0743 H 0 0 0 0 0 0 2.1213 5.4552 0.6782 H 0 0 0 0 0 0 6.8048 4.8286 -2.3024 H 0 0 0 0 0 0 7.9011 6.1707 -0.5434 H 0 0 0 0 0 0 8.3955 8.2543 0.9696 H 0 0 0 0 0 0 8.7734 6.7661 1.8575 H 0 0 0 0 0 0 8.4882 9.4606 2.9730 H 0 0 0 0 0 0 8.8617 7.9889 3.8502 H 0 0 0 0 0 0 6.3061 9.4305 3.8339 H 0 0 0 0 0 0 6.6843 7.9435 4.7205 H 0 0 0 0 0 0 4.8115 3.7936 -3.0054 H 0 0 0 0 0 0 1.8055 1.0067 0.5719 O 0 5 0 0 0 0 2.4128 3.5649 -0.1851 N 0 3 0 0 0 0 2.8345 3.1420 -1.0105 H 0 0 0 0 0 0 2.8136 3.0627 0.5952 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 37 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 2 36 -1 37 1 M END > ZINC03862112 > 2_R_37_4_1_3 > -84.716 > 5.38609e-05 > 1 > 2_R_37_4_1_3 > 2_R_37_4_1_3 > ZINC03862112-1318 $$$$ ZINC03862189 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.5120 1.6980 -0.4712 C 0 0 0 0 0 0 -1.4242 3.1019 -0.4205 C 0 0 0 0 0 0 -0.2088 3.7238 -0.0595 C 0 0 0 0 0 0 0.9141 2.9239 0.2457 C 0 0 0 0 0 0 0.8392 1.5111 0.1962 C 0 0 0 0 0 0 -0.3872 0.9077 -0.1647 C 0 0 0 0 0 0 2.0236 0.6854 0.5124 N 0 3 0 0 0 0 1.9039 -0.5339 0.4889 O 0 0 0 0 0 0 3.0713 1.2682 0.7742 O 0 5 0 0 0 0 -0.0963 5.2372 -0.0039 C 0 0 1 0 0 0 0.6902 5.4889 0.7103 H 0 0 0 0 0 0 0.2194 5.8389 -1.3853 C 0 0 0 0 0 0 1.2981 8.0052 -0.7963 C 0 0 0 0 0 0 1.0183 9.4980 -0.5655 C 0 0 0 0 0 0 0.5094 10.1965 -1.8440 C 0 0 0 0 0 0 -0.6921 9.4147 -2.4150 C 0 0 0 0 0 0 -0.3769 7.9222 -2.6015 C 0 0 0 0 0 0 0.0841 11.6311 -1.5154 C 0 0 0 0 0 0 -0.7956 11.8300 -0.6903 O 0 0 0 0 0 0 0.6850 12.6354 -2.1378 N 0 0 0 0 0 0 -1.2846 5.8633 0.4380 O 0 0 0 0 0 0 -2.4439 1.2214 -0.7442 H 0 0 0 0 0 0 -2.2991 3.6915 -0.6594 H 0 0 0 0 0 0 1.8493 3.3881 0.5259 H 0 0 0 0 0 0 -0.4675 -0.1702 -0.2070 H 0 0 0 0 0 0 1.2043 5.5326 -1.7422 H 0 0 0 0 0 0 -0.5038 5.4401 -2.0996 H 0 0 0 0 0 0 1.6094 7.5553 0.1472 H 0 0 0 0 0 0 2.1316 7.8844 -1.4910 H 0 0 0 0 0 0 1.9249 9.9927 -0.2117 H 0 0 0 0 0 0 0.2887 9.6077 0.2405 H 0 0 0 0 0 0 1.3102 10.2161 -2.5854 H 0 0 0 0 0 0 -0.9946 9.8492 -3.3698 H 0 0 0 0 0 0 -1.5575 9.5205 -1.7563 H 0 0 0 0 0 0 0.3787 7.7894 -3.3782 H 0 0 0 0 0 0 -1.2790 7.4141 -2.9480 H 0 0 0 0 0 0 1.4111 12.4957 -2.8213 H 0 0 0 0 0 0 0.3819 13.5697 -1.8996 H 0 0 0 0 0 0 -1.5803 5.4199 1.2277 H 0 0 0 0 0 0 0.0939 7.3161 -1.3295 N 0 3 0 0 0 0 -0.6558 7.4263 -0.6487 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 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 40 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 18 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 40 41 1 0 0 0 M CHG 3 7 1 9 -1 40 1 M END > ZINC03862189 > 10_S_21_12_3_11 > 2.48694 > 7.31443e-05 > 1 > 10_S_21_12_3_11 > 10_S_21_12_3_11 > ZINC03862189-1319 $$$$ ZINC03862190 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.8888 1.9189 0.8172 C 0 0 0 0 0 0 1.6876 3.3042 0.9641 C 0 0 0 0 0 0 1.1029 3.8147 2.1438 C 0 0 0 0 0 0 0.7210 2.9222 3.1693 C 0 0 0 0 0 0 0.9162 1.5267 3.0327 C 0 0 0 0 0 0 1.5054 1.0359 1.8452 C 0 0 0 0 0 0 0.5066 0.6028 4.1112 N 0 3 0 0 0 0 0.7248 -0.5940 3.9639 O 0 0 0 0 0 0 -0.0409 1.0852 5.0978 O 0 5 0 0 0 0 0.8754 5.3062 2.3164 C 0 0 2 0 0 0 0.8808 5.5246 3.3861 H 0 0 0 0 0 0 -0.4520 5.7598 1.6821 C 0 0 0 0 0 0 -1.2649 7.7949 0.5105 C 0 0 0 0 0 0 -1.1172 9.3230 0.4416 C 0 0 0 0 0 0 -1.5548 10.0098 1.7522 C 0 0 0 0 0 0 -0.8198 9.3613 2.9442 C 0 0 0 0 0 0 -0.9784 7.8334 2.9575 C 0 0 0 0 0 0 -1.2215 11.5038 1.6896 C 0 0 0 0 0 0 -0.0599 11.8622 1.5612 O 0 0 0 0 0 0 -2.2085 12.3841 1.7776 N 0 0 0 0 0 0 1.8879 6.0919 1.7193 O 0 0 0 0 0 0 2.3400 1.5280 -0.0849 H 0 0 0 0 0 0 1.9887 3.9662 0.1632 H 0 0 0 0 0 0 0.2749 3.3010 4.0782 H 0 0 0 0 0 0 1.6656 -0.0266 1.7205 H 0 0 0 0 0 0 -0.4790 5.3886 0.6556 H 0 0 0 0 0 0 -1.3121 5.3200 2.1902 H 0 0 0 0 0 0 -0.8845 7.3638 -0.4176 H 0 0 0 0 0 0 -2.3191 7.5194 0.5780 H 0 0 0 0 0 0 -1.7043 9.7124 -0.3925 H 0 0 0 0 0 0 -0.0787 9.5745 0.2132 H 0 0 0 0 0 0 -2.6310 9.8831 1.8821 H 0 0 0 0 0 0 -1.1959 9.7793 3.8800 H 0 0 0 0 0 0 0.2430 9.6133 2.9147 H 0 0 0 0 0 0 -2.0219 7.5677 3.1377 H 0 0 0 0 0 0 -0.4036 7.4269 3.7905 H 0 0 0 0 0 0 -3.1723 12.1124 1.8828 H 0 0 0 0 0 0 -1.9564 13.3618 1.7326 H 0 0 0 0 0 0 2.7334 5.7468 1.9909 H 0 0 0 0 0 0 -0.5227 7.2417 1.6724 N 0 3 0 0 0 0 0.4581 7.4866 1.5465 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 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 40 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 18 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 40 41 1 0 0 0 M CHG 3 7 1 9 -1 40 1 M END > ZINC03862190 > 10_R_21_12_3_11 > 2.48694 > 8.10377e-05 > 1 > 10_R_21_12_3_11 > 10_R_21_12_3_11 > ZINC03862190-1320 $$$$ ZINC03862205 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.4379 4.3504 -0.1662 C 0 0 0 0 0 0 -2.0932 4.3582 1.3319 C 0 0 0 0 0 0 -0.7369 3.6942 1.6741 C 0 0 1 0 0 0 0.0878 4.2205 1.1915 H 0 0 0 0 0 0 -0.4390 3.6621 3.1796 C 0 0 0 0 0 0 0.2181 2.6724 3.5879 O 0 0 0 0 0 0 0.0501 1.8485 0.1788 C 0 0 0 0 0 0 -0.0138 0.3328 0.0098 C 0 0 0 0 0 0 -1.2716 -0.3206 -0.0131 C 0 0 0 0 0 0 -1.3468 -1.7183 -0.1689 C 0 0 0 0 0 0 -0.1703 -2.4766 -0.3023 C 0 0 0 0 0 0 1.0823 -1.8340 -0.2840 C 0 0 0 0 0 0 1.1735 -0.4292 -0.1322 C 0 0 0 0 0 0 2.4043 0.2098 -0.1327 O 0 0 0 0 0 0 3.6106 -0.4433 -0.2790 C 0 0 0 0 0 0 4.6796 0.1608 -0.3002 O 0 0 0 0 0 0 3.5085 -1.9131 -0.4187 C 0 0 0 0 0 0 2.3456 -2.5503 -0.4221 C 0 0 0 0 0 0 2.5049 -4.0407 -0.5749 C 0 0 0 0 0 0 4.0418 -4.2326 -0.6725 C 0 0 0 0 0 0 4.6923 -2.8282 -0.5693 C 0 0 0 0 0 0 -2.4246 0.3997 0.1355 O 0 0 0 0 0 0 -2.5949 3.3409 -0.5455 H 0 0 0 0 0 0 -3.3574 4.9090 -0.3457 H 0 0 0 0 0 0 -1.6512 4.8226 -0.7557 H 0 0 0 0 0 0 -2.8976 3.8920 1.9038 H 0 0 0 0 0 0 -2.0663 5.3972 1.6674 H 0 0 0 0 0 0 1.0730 2.2072 0.2938 H 0 0 0 0 0 0 -0.3564 2.3159 -0.7178 H 0 0 0 0 0 0 -2.3008 -2.2266 -0.1809 H 0 0 0 0 0 0 -0.2340 -3.5491 -0.4176 H 0 0 0 0 0 0 1.9972 -4.3911 -1.4743 H 0 0 0 0 0 0 2.0888 -4.5606 0.2891 H 0 0 0 0 0 0 4.3115 -4.7121 -1.6146 H 0 0 0 0 0 0 4.4005 -4.8805 0.1287 H 0 0 0 0 0 0 5.2599 -2.5711 -1.4646 H 0 0 0 0 0 0 5.3500 -2.7429 0.2968 H 0 0 0 0 0 0 -3.2119 -0.1246 0.0382 H 0 0 0 0 0 0 -0.9118 4.5610 3.8932 O 0 5 0 0 0 0 -0.7256 2.2689 1.3515 N 0 3 0 0 0 0 -1.6526 1.8738 1.3643 H 0 0 0 0 0 0 -0.2511 2.0010 2.2316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 40 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 18 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 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03862205 > 3_S_40_5_2_4 > -79.9521 > 0.000100264 > 1 > 3_S_40_5_2_4 > 3_S_40_5_2_4 > ZINC03862205-1321 $$$$ ZINC03862206 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.6730 -0.2285 1.6330 C 0 0 0 0 0 0 -0.1618 -0.4275 1.4295 C 0 0 0 0 0 0 0.3654 0.0201 0.0426 C 0 0 2 0 0 0 -0.0932 -0.5637 -0.7569 H 0 0 0 0 0 0 1.8861 -0.1258 -0.1028 C 0 0 0 0 0 0 2.4488 0.7138 -0.8469 O 0 0 0 0 0 0 -0.9162 1.8616 -1.0536 C 0 0 0 0 0 0 -0.9696 3.3797 -1.1563 C 0 0 0 0 0 0 -0.0903 4.0483 -2.0369 C 0 0 0 0 0 0 -0.1193 5.4521 -2.1468 C 0 0 0 0 0 0 -1.0264 6.1984 -1.3718 C 0 0 0 0 0 0 -1.8949 5.5376 -0.4806 C 0 0 0 0 0 0 -1.8707 4.1274 -0.3613 C 0 0 0 0 0 0 -2.7014 3.4671 0.5306 O 0 0 0 0 0 0 -3.6091 4.1061 1.3486 C 0 0 0 0 0 0 -4.3242 3.4848 2.1295 O 0 0 0 0 0 0 -3.6416 5.5799 1.2109 C 0 0 0 0 0 0 -2.8522 6.2360 0.3705 C 0 0 0 0 0 0 -3.0733 7.7254 0.4145 C 0 0 0 0 0 0 -4.1898 7.8943 1.4791 C 0 0 0 0 0 0 -4.5560 6.4785 1.9968 C 0 0 0 0 0 0 0.8019 3.3204 -2.7653 O 0 0 0 0 0 0 -1.9857 -0.6593 2.5853 H 0 0 0 0 0 0 -1.9531 0.8245 1.6532 H 0 0 0 0 0 0 -2.2482 -0.7247 0.8505 H 0 0 0 0 0 0 0.0576 -1.4900 1.5556 H 0 0 0 0 0 0 0.3910 0.0747 2.2256 H 0 0 0 0 0 0 -0.7711 1.4252 -2.0431 H 0 0 0 0 0 0 -1.8595 1.4625 -0.6833 H 0 0 0 0 0 0 0.5504 5.9682 -2.8205 H 0 0 0 0 0 0 -1.0452 7.2752 -1.4593 H 0 0 0 0 0 0 -3.3884 8.0953 -0.5621 H 0 0 0 0 0 0 -2.1572 8.2409 0.7062 H 0 0 0 0 0 0 -5.0641 8.3824 1.0460 H 0 0 0 0 0 0 -3.8469 8.5260 2.2999 H 0 0 0 0 0 0 -5.5988 6.2263 1.7993 H 0 0 0 0 0 0 -4.3680 6.3712 3.0659 H 0 0 0 0 0 0 1.4557 3.8160 -3.2419 H 0 0 0 0 0 0 2.4613 -1.0009 0.5637 O 0 5 0 0 0 0 0.1886 1.4546 -0.1770 N 0 3 0 0 0 0 1.0950 1.5742 -0.6625 H 0 0 0 0 0 0 0.2568 1.9457 0.6947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 40 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 18 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 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03862206 > 3_R_40_5_2_4 > -78.4201 > 7.64502e-05 > 1 > 3_R_40_5_2_4 > 3_R_40_5_2_4 > ZINC03862206-1322 $$$$ ZINC03862272 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.8558 1.1415 6.0135 C 0 0 0 0 0 0 -3.1035 0.9497 7.3876 C 0 0 0 0 0 0 -4.3982 0.6196 7.8264 C 0 0 0 0 0 0 -5.4458 0.4606 6.9006 C 0 0 0 0 0 0 -5.1985 0.6520 5.5263 C 0 0 0 0 0 0 -3.9083 1.0082 5.0717 C 0 0 0 0 0 0 -3.7394 1.1819 3.6696 N 0 0 0 0 0 0 -2.7743 1.8552 3.0197 C 0 0 0 0 0 0 -1.8395 2.4527 3.5508 O 0 0 0 0 0 0 -2.8467 1.9079 1.4973 C 0 0 0 0 0 0 -0.5238 1.6544 0.6280 C 0 0 0 0 0 0 -0.5052 1.2467 -0.8578 C 0 0 0 0 0 0 0.3274 2.2049 -1.7263 C 0 0 0 0 0 0 -0.3020 3.5902 -1.9288 C 0 0 0 0 0 0 -0.6749 4.3202 -0.6263 C 0 0 0 0 0 0 -1.9107 3.7150 0.0683 C 0 0 0 0 0 0 -4.6988 0.3845 9.5758 S 0 0 0 0 0 0 -4.3800 1.6249 10.2921 O 0 0 0 0 0 0 -5.9951 -0.2862 9.7348 O 0 0 0 0 0 0 -3.5190 -0.7558 10.0155 N 0 0 0 0 0 0 -1.8479 1.3873 5.7153 H 0 0 0 0 0 0 -2.3117 1.0584 8.1154 H 0 0 0 0 0 0 -6.4341 0.2001 7.2529 H 0 0 0 0 0 0 -6.0195 0.5323 4.8340 H 0 0 0 0 0 0 -4.4857 0.7960 3.1100 H 0 0 0 0 0 0 -3.7451 2.4670 1.2297 H 0 0 0 0 0 0 -2.9514 0.9070 1.0749 H 0 0 0 0 0 0 -0.5858 0.7602 1.2513 H 0 0 0 0 0 0 0.4305 2.1093 0.8989 H 0 0 0 0 0 0 -0.0373 0.2629 -0.9288 H 0 0 0 0 0 0 -1.5117 1.1178 -1.2587 H 0 0 0 0 0 0 1.3285 2.3139 -1.3047 H 0 0 0 0 0 0 0.4792 1.7508 -2.7077 H 0 0 0 0 0 0 0.4056 4.2067 -2.4871 H 0 0 0 0 0 0 -1.1783 3.5068 -2.5743 H 0 0 0 0 0 0 0.1789 4.3994 0.0484 H 0 0 0 0 0 0 -0.9196 5.3489 -0.8982 H 0 0 0 0 0 0 -2.4051 4.4963 0.6488 H 0 0 0 0 0 0 -2.6340 3.4009 -0.6866 H 0 0 0 0 0 0 -3.4013 -0.7095 11.0262 H 0 0 0 0 0 0 -3.8439 -1.6805 9.7423 H 0 0 0 0 0 0 -1.6232 2.5892 0.9995 N 0 3 0 0 0 0 -1.2986 3.0084 1.8718 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03862272 > 3.85951 > 0.000105021 > 1 > ZINC03862272-1323 $$$$ ZINC03862273 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.6867 3.0858 0.6242 C 0 0 0 0 0 0 -3.0279 3.4970 0.7613 C 0 0 0 0 0 0 -4.0652 2.6586 0.3137 C 0 0 0 0 0 0 -3.7740 1.4047 -0.2526 C 0 0 0 0 0 0 -2.4332 0.9931 -0.3901 C 0 0 0 0 0 0 -1.3783 1.8342 0.0316 C 0 0 0 0 0 0 -0.0520 1.3480 -0.1395 N 0 0 0 0 0 0 1.0953 2.0471 -0.1889 C 0 0 0 0 0 0 1.1915 3.2678 -0.0735 O 0 0 0 0 0 0 2.3894 1.2727 -0.4177 C 0 0 0 0 0 0 3.7963 2.5034 -2.0606 C 0 0 0 0 0 0 4.7801 3.6760 -2.2170 C 0 0 0 0 0 0 6.0554 3.4434 -1.3940 C 0 0 0 0 0 0 5.6974 3.1671 0.0734 C 0 0 0 0 0 0 4.6945 2.0056 0.1956 C 0 0 0 0 0 0 -5.7731 3.1711 0.4743 S 0 0 0 0 0 0 -5.8246 4.3407 1.3602 O 0 0 0 0 0 0 -6.4008 3.1804 -0.8522 O 0 0 0 0 0 0 -6.4733 1.8891 1.3412 N 0 0 0 0 0 0 -0.9187 3.7520 0.9871 H 0 0 0 0 0 0 -3.2672 4.4538 1.2037 H 0 0 0 0 0 0 -4.5878 0.7748 -0.5838 H 0 0 0 0 0 0 -2.2333 0.0289 -0.8351 H 0 0 0 0 0 0 0.0085 0.3538 -0.3027 H 0 0 0 0 0 0 2.5725 0.6620 0.4679 H 0 0 0 0 0 0 2.2911 0.5933 -1.2661 H 0 0 0 0 0 0 4.2179 1.6010 -2.5075 H 0 0 0 0 0 0 2.8786 2.7286 -2.6075 H 0 0 0 0 0 0 4.3037 4.6074 -1.9044 H 0 0 0 0 0 0 5.0378 3.8091 -3.2695 H 0 0 0 0 0 0 6.7120 4.3130 -1.4639 H 0 0 0 0 0 0 6.6185 2.6039 -1.8062 H 0 0 0 0 0 0 5.2810 4.0692 0.5259 H 0 0 0 0 0 0 6.6034 2.9388 0.6383 H 0 0 0 0 0 0 4.4144 1.8858 1.2438 H 0 0 0 0 0 0 5.1637 1.0705 -0.1163 H 0 0 0 0 0 0 -6.2458 2.0018 2.3266 H 0 0 0 0 0 0 -7.4819 1.9354 1.2069 H 0 0 0 0 0 0 3.4825 2.2554 -0.6279 N 0 3 0 0 0 0 3.0443 3.1104 -0.2854 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 25 1 0 0 0 10 26 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03862273 > -2.99644 > 5.15478e-05 > 1 > ZINC03862273-1324 $$$$ ZINC03862277 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 3.8264 3.7013 -1.0002 C 0 0 0 0 0 0 3.5185 2.2903 -0.4453 C 0 0 0 0 0 0 2.9878 2.4284 1.0053 C 0 0 0 0 0 0 2.4699 1.5729 -1.3525 C 0 0 0 0 0 0 1.0809 2.2172 -1.4642 C 0 0 0 0 0 0 0.8119 2.9410 -2.4222 O 0 0 0 0 0 0 0.2016 1.8702 -0.5079 N 0 0 0 0 0 0 -1.1481 2.2756 -0.3333 C 0 0 0 0 0 0 -1.9671 1.4650 0.4838 C 0 0 0 0 0 0 -3.3162 1.8071 0.7045 C 0 0 0 0 0 0 -3.8453 2.9707 0.1175 C 0 0 0 0 0 0 -3.0370 3.7999 -0.6820 C 0 0 0 0 0 0 -1.6887 3.4552 -0.9039 C 0 0 0 0 0 0 -5.5703 3.3735 0.3807 S 0 0 0 0 0 0 -5.9361 3.0981 1.7761 O 0 0 0 0 0 0 -5.8638 4.6693 -0.2453 O 0 0 0 0 0 0 -6.3653 2.2089 -0.5660 N 0 0 0 0 0 0 4.8027 1.3965 -0.4780 C 0 0 0 0 0 0 5.9637 1.8471 0.4181 C 0 0 0 0 0 0 5.9919 1.3844 1.5795 O 0 0 0 0 0 0 2.9443 4.3409 -1.0161 H 0 0 0 0 0 0 4.5794 4.2101 -0.3963 H 0 0 0 0 0 0 4.2173 3.6486 -2.0166 H 0 0 0 0 0 0 2.7634 1.4549 1.4412 H 0 0 0 0 0 0 3.7274 2.8998 1.6545 H 0 0 0 0 0 0 2.0957 3.0503 1.0670 H 0 0 0 0 0 0 2.3392 0.5432 -1.0184 H 0 0 0 0 0 0 2.8708 1.4954 -2.3642 H 0 0 0 0 0 0 0.5699 1.2255 0.1742 H 0 0 0 0 0 0 -1.5701 0.5692 0.9393 H 0 0 0 0 0 0 -3.9525 1.1866 1.3188 H 0 0 0 0 0 0 -3.4493 4.6965 -1.1211 H 0 0 0 0 0 0 -1.0831 4.1133 -1.5100 H 0 0 0 0 0 0 -6.2314 2.4452 -1.5464 H 0 0 0 0 0 0 -7.3526 2.2276 -0.3229 H 0 0 0 0 0 0 4.5596 0.3763 -0.1816 H 0 0 0 0 0 0 5.1882 1.3288 -1.4953 H 0 0 0 0 0 0 6.8084 2.6199 -0.0825 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 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 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 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 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 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 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03862277 > -13.4916 > 6.65192e-05 > 1 > ZINC03862277-1325 $$$$ ZINC03862279 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.3448 4.2804 -0.5006 C 0 0 0 0 0 0 -2.5574 4.9972 -0.5018 C 0 0 0 0 0 0 -3.5999 4.5962 0.3545 C 0 0 0 0 0 0 -3.4441 3.4837 1.2017 C 0 0 0 0 0 0 -2.2309 2.7664 1.1994 C 0 0 0 0 0 0 -1.1683 3.1708 0.3537 C 0 0 0 0 0 0 0.0866 2.5159 0.2869 N 0 0 0 0 0 0 0.6586 1.6356 1.1227 C 0 0 0 0 0 0 0.1246 1.1733 2.1335 O 0 0 0 0 0 0 2.0663 1.1695 0.7300 C 0 0 0 0 0 0 3.2385 2.0829 1.2085 C 0 0 0 0 0 0 4.5934 1.4333 0.8540 C 0 0 0 0 0 0 5.6076 1.9774 1.8656 C 0 0 0 0 0 0 4.7937 2.4023 3.0941 C 0 0 0 0 0 0 3.3266 2.1199 2.7490 C 0 0 0 0 0 0 3.1615 3.5499 0.6581 C 0 0 0 0 0 0 3.0578 3.6659 -0.8671 C 0 0 0 0 0 0 1.9165 3.5184 -1.3624 O 0 0 0 0 0 0 -5.1333 5.5202 0.4000 S 0 0 0 0 0 0 -5.1138 6.5502 -0.6472 O 0 0 0 0 0 0 -6.2673 4.5967 0.5376 O 0 0 0 0 0 0 -5.0110 6.3554 1.8741 N 0 0 0 0 0 0 -0.5373 4.5864 -1.1549 H 0 0 0 0 0 0 -2.6847 5.8499 -1.1520 H 0 0 0 0 0 0 -4.2564 3.1899 1.8497 H 0 0 0 0 0 0 -2.1348 1.9121 1.8517 H 0 0 0 0 0 0 0.7353 2.8643 -0.4438 H 0 0 0 0 0 0 2.1939 0.1647 1.1324 H 0 0 0 0 0 0 2.1038 1.0453 -0.3532 H 0 0 0 0 0 0 4.5318 0.3507 0.9699 H 0 0 0 0 0 0 4.9006 1.6200 -0.1765 H 0 0 0 0 0 0 6.1178 2.8439 1.4416 H 0 0 0 0 0 0 6.3691 1.2362 2.1077 H 0 0 0 0 0 0 4.9371 3.4675 3.2796 H 0 0 0 0 0 0 5.1000 1.8685 3.9939 H 0 0 0 0 0 0 2.6478 2.8494 3.1931 H 0 0 0 0 0 0 3.0514 1.1469 3.1588 H 0 0 0 0 0 0 2.3062 4.0731 1.0842 H 0 0 0 0 0 0 4.0330 4.1253 0.9684 H 0 0 0 0 0 0 -4.2771 7.0546 1.7864 H 0 0 0 0 0 0 -5.9082 6.7937 2.0630 H 0 0 0 0 0 0 4.1032 3.9023 -1.5050 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M CHG 1 42 -1 M END > ZINC03862279 > -23.5337 > 0.000171525 > 1 > ZINC03862279-1326 $$$$ ZINC03862281 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 2.3648 0.8194 -1.1975 C 0 0 0 0 0 0 1.0356 0.9297 -0.4431 C 0 0 0 0 0 0 1.2109 2.0485 0.9920 S 0 0 0 0 0 0 2.1612 1.4265 1.9238 O 0 0 0 0 0 0 1.4865 3.3925 0.4624 O 0 0 0 0 0 0 -0.4089 2.0550 1.7476 C 0 0 0 0 0 0 -1.2074 3.2150 1.7035 C 0 0 0 0 0 0 -2.4924 3.1981 2.2819 C 0 0 0 0 0 0 -2.9788 2.0148 2.8749 C 0 0 0 0 0 0 -2.1897 0.8448 2.8856 C 0 0 0 0 0 0 -0.8850 0.8739 2.3430 C 0 0 0 0 0 0 -2.7783 -0.3051 3.4639 N 0 0 0 0 0 0 -2.5387 -1.5975 3.1951 C 0 0 0 0 0 0 -1.6126 -1.9917 2.4855 O 0 0 0 0 0 0 -3.4726 -2.6053 3.8798 C 0 0 0 0 0 0 -4.8001 -2.9540 3.1339 C 0 0 0 0 0 0 -5.6431 -1.6750 2.8906 C 0 0 0 0 0 0 -4.4874 -3.6132 1.7691 C 0 0 0 0 0 0 -5.5740 -3.9515 4.0588 C 0 0 0 0 0 0 -6.9577 -4.3965 3.5653 C 0 0 0 0 0 0 -7.0103 -5.4236 2.8551 O 0 0 0 0 0 0 -4.2242 1.9834 3.4356 O 0 0 0 0 0 0 3.1486 0.4325 -0.5448 H 0 0 0 0 0 0 2.2799 0.1524 -2.0550 H 0 0 0 0 0 0 2.6895 1.7964 -1.5576 H 0 0 0 0 0 0 0.7146 -0.0407 -0.0641 H 0 0 0 0 0 0 0.2452 1.3273 -1.0766 H 0 0 0 0 0 0 -0.8249 4.1116 1.2373 H 0 0 0 0 0 0 -3.0953 4.0937 2.2609 H 0 0 0 0 0 0 -0.2416 0.0067 2.3615 H 0 0 0 0 0 0 -3.6284 -0.1153 3.9777 H 0 0 0 0 0 0 -2.9005 -3.5206 4.0375 H 0 0 0 0 0 0 -3.6998 -2.2329 4.8793 H 0 0 0 0 0 0 -5.1402 -0.9586 2.2423 H 0 0 0 0 0 0 -6.5902 -1.9103 2.4027 H 0 0 0 0 0 0 -5.8881 -1.1762 3.8285 H 0 0 0 0 0 0 -3.9067 -4.5270 1.8971 H 0 0 0 0 0 0 -5.4018 -3.8891 1.2415 H 0 0 0 0 0 0 -3.9266 -2.9523 1.1089 H 0 0 0 0 0 0 -4.9830 -4.8538 4.2160 H 0 0 0 0 0 0 -5.7199 -3.5133 5.0459 H 0 0 0 0 0 0 -4.7480 2.7531 3.2761 H 0 0 0 0 0 0 -7.9371 -3.7102 3.9308 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 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 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 22 42 1 0 0 0 M CHG 1 43 -1 M END > ZINC03862281 > -32.2652 > 8.98515e-05 > 1 > ZINC03862281-1327 $$$$ ZINC03862282 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.8494 1.5343 -2.3892 C 0 0 0 0 0 0 -0.2573 1.6076 -1.3319 C 0 0 0 0 0 0 0.4342 2.1411 0.2739 S 0 0 0 0 0 0 1.3618 1.0940 0.7226 O 0 0 0 0 0 0 0.9215 3.5174 0.0974 O 0 0 0 0 0 0 -0.9760 2.1698 1.3722 C 0 0 0 0 0 0 -1.4902 3.3991 1.8304 C 0 0 0 0 0 0 -2.6209 3.4107 2.6712 C 0 0 0 0 0 0 -3.2420 2.1956 3.0248 C 0 0 0 0 0 0 -2.7452 0.9677 2.5376 C 0 0 0 0 0 0 -1.5886 0.9539 1.7247 C 0 0 0 0 0 0 -3.4709 -0.1875 2.9190 N 0 0 0 0 0 0 -3.4830 -1.4161 2.3796 C 0 0 0 0 0 0 -2.7354 -1.7751 1.4701 O 0 0 0 0 0 0 -4.4854 -2.4166 2.9660 C 0 0 0 0 0 0 -5.7340 -1.7563 3.5903 C 0 0 0 0 0 0 -6.8013 -2.7685 4.0521 C 0 0 0 0 0 0 -8.0148 -2.0886 4.6928 C 0 0 0 0 0 0 -8.0094 -0.8415 4.7951 O 0 0 0 0 0 0 -4.3388 2.1862 3.8376 O 0 0 0 0 0 0 1.6248 0.8284 -2.0886 H 0 0 0 0 0 0 0.4562 1.2137 -3.3536 H 0 0 0 0 0 0 1.3245 2.5070 -2.5222 H 0 0 0 0 0 0 -0.7234 0.6345 -1.1781 H 0 0 0 0 0 0 -1.0323 2.3195 -1.6087 H 0 0 0 0 0 0 -1.0083 4.3227 1.5439 H 0 0 0 0 0 0 -3.0043 4.3519 3.0360 H 0 0 0 0 0 0 -1.1599 0.0348 1.3547 H 0 0 0 0 0 0 -4.1924 -0.0031 3.6073 H 0 0 0 0 0 0 -4.7935 -3.0919 2.1673 H 0 0 0 0 0 0 -3.9727 -3.0265 3.7097 H 0 0 0 0 0 0 -5.4457 -1.1519 4.4521 H 0 0 0 0 0 0 -6.1908 -1.0710 2.8736 H 0 0 0 0 0 0 -7.1555 -3.3630 3.2108 H 0 0 0 0 0 0 -6.3828 -3.4600 4.7825 H 0 0 0 0 0 0 -4.7273 3.0264 4.0252 H 0 0 0 0 0 0 -8.9319 -2.8447 5.0736 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 20 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862282 > -52.9371 > 8.97319e-05 > 1 > ZINC03862282-1328 $$$$ ZINC03862283 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.8971 1.6184 -2.1208 C 0 0 0 0 0 0 -0.2842 1.6762 -1.1467 C 0 0 0 0 0 0 0.2996 2.0847 0.5364 S 0 0 0 0 0 0 1.1519 0.9743 0.9837 O 0 0 0 0 0 0 0.8515 3.4469 0.4802 O 0 0 0 0 0 0 -1.1945 2.1042 1.5170 C 0 0 0 0 0 0 -1.7409 3.3267 1.9487 C 0 0 0 0 0 0 -2.9463 3.3243 2.6762 C 0 0 0 0 0 0 -3.6142 2.1134 2.9472 C 0 0 0 0 0 0 -3.0771 0.8869 2.4834 C 0 0 0 0 0 0 -1.8466 0.8884 1.7857 C 0 0 0 0 0 0 -3.7951 -0.3024 2.7538 N 0 0 0 0 0 0 -3.7960 -1.4757 2.1081 C 0 0 0 0 0 0 -3.0872 -1.7411 1.1336 O 0 0 0 0 0 0 -4.7882 -2.5110 2.6446 C 0 0 0 0 0 0 -4.7266 -2.5352 4.0720 O 0 0 0 0 0 0 -5.9884 -2.4033 4.7361 C 0 0 0 0 0 0 -6.6130 -1.0074 4.5670 C 0 0 0 0 0 0 -5.8360 -0.0423 4.3694 O 0 0 0 0 0 0 -4.7871 2.1780 3.6454 O 0 0 0 0 0 0 0.5675 1.3724 -3.1297 H 0 0 0 0 0 0 1.4172 2.5763 -2.1567 H 0 0 0 0 0 0 1.6194 0.8637 -1.8069 H 0 0 0 0 0 0 -0.7990 0.7176 -1.0856 H 0 0 0 0 0 0 -1.0088 2.4360 -1.4333 H 0 0 0 0 0 0 -1.2335 4.2541 1.7278 H 0 0 0 0 0 0 -3.3718 4.2537 3.0249 H 0 0 0 0 0 0 -1.3904 -0.0269 1.4402 H 0 0 0 0 0 0 -4.5385 -0.2370 3.4712 H 0 0 0 0 0 0 -5.7819 -2.2750 2.2599 H 0 0 0 0 0 0 -4.5292 -3.4995 2.2653 H 0 0 0 0 0 0 -6.6822 -3.1680 4.3842 H 0 0 0 0 0 0 -5.8387 -2.5756 5.8015 H 0 0 0 0 0 0 -5.2095 1.3350 3.9110 H 0 0 0 0 0 0 -7.8563 -0.9293 4.5821 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862283 > -60.4553 > 0.000107336 > 1 > ZINC03862283-1329 $$$$ ZINC03862319 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.2695 -0.4732 0.3084 C 0 0 0 0 0 0 0.1479 0.2989 -0.2355 N 0 0 2 0 0 0 -0.1059 1.6099 0.3746 C 0 0 0 0 0 0 -0.8813 1.4596 1.6937 C 0 0 0 0 0 0 0.0250 1.3178 2.7707 O 0 0 0 0 0 0 -1.1702 -0.5632 -0.9476 S 0 0 0 0 0 0 -1.2753 -1.8363 -0.2180 O 0 0 0 0 0 0 -2.3223 0.3519 -0.9903 O 0 0 0 0 0 0 -0.5939 -0.8640 -2.6269 C 0 0 0 0 0 0 -0.3712 -2.1992 -3.0191 C 0 0 0 0 0 0 0.1031 -2.4995 -4.3107 C 0 0 0 0 0 0 0.3490 -1.4370 -5.2059 C 0 0 0 0 0 0 0.1283 -0.1015 -4.8190 C 0 0 0 0 0 0 -0.3437 0.2093 -3.5184 C 0 0 0 0 0 0 -0.5603 1.5031 -3.0859 O 0 0 0 0 0 0 -0.3467 2.5695 -3.9973 C 0 0 0 0 0 0 0.3449 -3.9050 -4.6751 C 0 0 0 0 0 0 0.8827 -4.3562 -5.8233 C 0 0 0 0 0 0 1.1067 -5.8494 -6.1540 C 0 0 0 0 0 0 1.2497 -6.6152 -5.1765 O 0 0 0 0 0 0 0.9838 -0.9312 1.2559 H 0 0 0 0 0 0 1.5483 -1.2691 -0.3833 H 0 0 0 0 0 0 2.1391 0.1628 0.4725 H 0 0 0 0 0 0 0.8248 2.1609 0.5125 H 0 0 0 0 0 0 -0.7000 2.1966 -0.3277 H 0 0 0 0 0 0 -1.4816 2.3524 1.8722 H 0 0 0 0 0 0 -1.5750 0.6177 1.6644 H 0 0 0 0 0 0 -0.4381 0.9194 3.4920 H 0 0 0 0 0 0 -0.5598 -2.9982 -2.3173 H 0 0 0 0 0 0 0.7109 -1.6378 -6.2028 H 0 0 0 0 0 0 0.3377 0.6657 -5.5471 H 0 0 0 0 0 0 -0.5829 3.5128 -3.5053 H 0 0 0 0 0 0 0.6948 2.6171 -4.3179 H 0 0 0 0 0 0 -0.9933 2.4831 -4.8716 H 0 0 0 0 0 0 0.0607 -4.6538 -3.9475 H 0 0 0 0 0 0 1.1931 -3.6740 -6.5947 H 0 0 0 0 0 0 1.0975 -6.1349 -7.3694 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 6 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 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 17 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862319 > -9.34471 > 9.68886e-05 > 1 > 2_R_6_3_1 > 2_R_6_3_1 > ZINC03862319-1330 $$$$ ZINC03862323 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -4.5464 5.8241 3.3165 C 0 0 0 0 0 0 -4.8882 4.8626 2.1869 C 0 0 0 0 0 0 -4.8753 5.2289 1.0163 O 0 0 0 0 0 0 -5.1626 3.5587 2.5838 N 0 0 0 0 0 0 -5.3833 2.2230 1.5362 S 0 0 0 0 0 0 -6.4196 2.5664 0.5512 O 0 0 0 0 0 0 -5.5534 1.0572 2.4167 O 0 0 0 0 0 0 -3.7865 2.0890 0.7321 C 0 0 0 0 0 0 -2.7449 1.3962 1.3767 C 0 0 0 0 0 0 -1.4787 1.3149 0.7653 C 0 0 0 0 0 0 -1.2496 1.9161 -0.4919 C 0 0 0 0 0 0 -2.3071 2.6089 -1.1329 C 0 0 0 0 0 0 -3.5746 2.6915 -0.5217 C 0 0 0 0 0 0 0.0645 1.8116 -1.0182 N 0 0 0 0 0 0 0.5379 2.0686 -2.2508 C 0 0 0 0 0 0 -0.1547 2.4361 -3.1979 O 0 0 0 0 0 0 2.0438 1.8633 -2.4649 C 0 0 0 0 0 0 2.8039 1.4266 -1.1934 C 0 0 0 0 0 0 4.3197 1.2366 -1.3882 C 0 0 0 0 0 0 5.0109 0.8103 -0.0895 C 0 0 0 0 0 0 4.3012 0.6519 0.9298 O 0 0 0 0 0 0 -5.3467 5.8481 4.0557 H 0 0 0 0 0 0 -3.6190 5.5255 3.8048 H 0 0 0 0 0 0 -4.4148 6.8328 2.9237 H 0 0 0 0 0 0 -4.9959 3.2481 3.5349 H 0 0 0 0 0 0 -2.9199 0.9324 2.3362 H 0 0 0 0 0 0 -0.6816 0.7859 1.2698 H 0 0 0 0 0 0 -2.1666 3.0976 -2.0853 H 0 0 0 0 0 0 -4.3805 3.2310 -0.9987 H 0 0 0 0 0 0 0.7742 1.4707 -0.3830 H 0 0 0 0 0 0 2.1785 1.1195 -3.2504 H 0 0 0 0 0 0 2.4627 2.7961 -2.8427 H 0 0 0 0 0 0 2.6575 2.1664 -0.4038 H 0 0 0 0 0 0 2.3933 0.4851 -0.8234 H 0 0 0 0 0 0 4.5196 0.4762 -2.1423 H 0 0 0 0 0 0 4.7835 2.1615 -1.7292 H 0 0 0 0 0 0 6.2470 0.6516 -0.1473 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862323 > -50.4287 > 0.000144815 > 1 > ZINC03862323-1331 $$$$ ZINC03862334 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 5.1277 1.0758 2.4887 C 0 0 0 0 0 0 4.4058 2.3344 1.9731 C 0 0 0 0 0 0 4.2716 1.6673 -0.4579 C 0 0 0 0 0 0 5.2651 2.7208 -0.9739 C 0 0 0 0 0 0 2.3293 1.2939 1.0550 C 0 0 0 0 0 0 1.1290 2.0840 0.5446 C 0 0 0 0 0 0 1.3518 3.2146 0.1144 O 0 0 0 0 0 0 -0.0805 1.5015 0.6154 N 0 0 0 0 0 0 -1.3426 2.0331 0.2294 C 0 0 0 0 0 0 -2.4935 1.4410 0.7976 C 0 0 0 0 0 0 -3.7789 1.9113 0.4619 C 0 0 0 0 0 0 -3.9181 2.9734 -0.4495 C 0 0 0 0 0 0 -2.7838 3.5570 -1.0428 C 0 0 0 0 0 0 -1.4980 3.0870 -0.7074 C 0 0 0 0 0 0 -5.5568 3.5651 -0.8623 S 0 0 0 0 0 0 -6.2238 4.0310 0.3590 O 0 0 0 0 0 0 -5.4554 4.4123 -2.0570 O 0 0 0 0 0 0 -6.3592 2.1502 -1.3522 N 0 0 0 0 0 0 5.6857 1.3054 3.3979 H 0 0 0 0 0 0 4.4334 0.2720 2.7355 H 0 0 0 0 0 0 5.8494 0.6904 1.7679 H 0 0 0 0 0 0 5.1371 3.1134 1.7553 H 0 0 0 0 0 0 3.7832 2.7466 2.7695 H 0 0 0 0 0 0 4.7766 0.7130 -0.3025 H 0 0 0 0 0 0 3.5360 1.4939 -1.2459 H 0 0 0 0 0 0 4.7855 3.6889 -1.1270 H 0 0 0 0 0 0 6.1112 2.8609 -0.3006 H 0 0 0 0 0 0 5.6792 2.4133 -1.9356 H 0 0 0 0 0 0 2.1921 1.1354 2.1260 H 0 0 0 0 0 0 2.3733 0.3099 0.5850 H 0 0 0 0 0 0 -0.1281 0.5947 1.0564 H 0 0 0 0 0 0 -2.4106 0.6295 1.5063 H 0 0 0 0 0 0 -4.6650 1.4744 0.9008 H 0 0 0 0 0 0 -2.9069 4.3662 -1.7489 H 0 0 0 0 0 0 -0.6522 3.5543 -1.1886 H 0 0 0 0 0 0 -6.0923 1.9422 -2.3118 H 0 0 0 0 0 0 -7.3612 2.3245 -1.2968 H 0 0 0 0 0 0 3.5537 2.0896 0.7768 N 0 3 0 0 0 0 3.1202 2.9833 0.5376 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 22 1 0 0 0 2 23 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 38 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03862334 > -8.97638 > 4.68598e-05 > 1 > ZINC03862334-1332 $$$$ ZINC03862335 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 0.9214 3.3571 -2.2289 C 0 0 0 0 0 0 1.5172 3.3650 -0.8121 C 0 0 0 0 0 0 1.5102 1.9846 -0.1286 C 0 0 1 0 0 0 2.0172 1.2805 -0.7920 H 0 0 0 0 0 0 2.2782 2.0282 1.2045 C 0 0 0 0 0 0 -0.0590 0.1063 0.4589 C 0 0 0 0 0 0 -1.4948 -0.2917 0.1436 C 0 0 0 0 0 0 -2.1596 0.5039 -0.5170 O 0 0 0 0 0 0 -1.9232 -1.4859 0.5870 N 0 0 0 0 0 0 -3.2106 -2.0764 0.4483 C 0 0 0 0 0 0 -3.3041 -3.4721 0.6519 C 0 0 0 0 0 0 -4.5491 -4.1262 0.5615 C 0 0 0 0 0 0 -5.7092 -3.3835 0.2782 C 0 0 0 0 0 0 -5.6341 -1.9935 0.0750 C 0 0 0 0 0 0 -4.3890 -1.3389 0.1649 C 0 0 0 0 0 0 -7.2851 -4.2269 0.1752 S 0 0 0 0 0 0 -7.5463 -4.9175 1.4434 O 0 0 0 0 0 0 -8.2642 -3.3083 -0.4187 O 0 0 0 0 0 0 -6.9958 -5.4290 -0.9895 N 0 0 0 0 0 0 1.0200 4.3428 -2.6876 H 0 0 0 0 0 0 1.4408 2.6517 -2.8797 H 0 0 0 0 0 0 -0.1404 3.1097 -2.2379 H 0 0 0 0 0 0 0.9961 4.1028 -0.1990 H 0 0 0 0 0 0 2.5473 3.7207 -0.8847 H 0 0 0 0 0 0 3.3022 2.3736 1.0509 H 0 0 0 0 0 0 1.8149 2.7077 1.9215 H 0 0 0 0 0 0 2.3492 1.0450 1.6713 H 0 0 0 0 0 0 0.6127 -0.5370 -0.1119 H 0 0 0 0 0 0 0.1530 -0.0301 1.5203 H 0 0 0 0 0 0 -1.2456 -2.0741 1.0496 H 0 0 0 0 0 0 -2.4277 -4.0623 0.8783 H 0 0 0 0 0 0 -4.6317 -5.1930 0.7162 H 0 0 0 0 0 0 -6.5350 -1.4352 -0.1375 H 0 0 0 0 0 0 -4.3757 -0.2688 0.0237 H 0 0 0 0 0 0 -7.0508 -5.0054 -1.9130 H 0 0 0 0 0 0 -7.7154 -6.1425 -0.8875 H 0 0 0 0 0 0 0.1189 1.5222 0.0693 N 0 3 0 0 0 0 -0.3964 1.5998 -0.8023 H 0 0 0 0 0 0 -0.3768 2.1081 0.7254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 37 1 0 0 0 5 25 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 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03862335 > 3_R_37_2_5_4 > -22.9266 > 0.000115066 > 1 > 3_R_37_2_5_4 > 3_R_37_2_5_4 > ZINC03862335-1333 $$$$ ZINC03862336 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -0.5631 1.1565 -1.3114 C 0 0 0 0 0 0 0.1540 1.1329 0.0479 C 0 0 0 0 0 0 -0.6521 1.7868 1.1860 C 0 0 2 0 0 0 -0.9167 2.7982 0.8700 H 0 0 0 0 0 0 0.1927 1.8889 2.4685 C 0 0 0 0 0 0 -2.9117 1.6760 2.2904 C 0 0 0 0 0 0 -4.2519 0.9971 2.0392 C 0 0 0 0 0 0 -4.2986 0.1810 1.1211 O 0 0 0 0 0 0 -5.2870 1.3504 2.8205 N 0 0 0 0 0 0 -6.6310 0.8852 2.7732 C 0 0 0 0 0 0 -7.6175 1.7004 3.3736 C 0 0 0 0 0 0 -8.9704 1.3058 3.3691 C 0 0 0 0 0 0 -9.3413 0.0893 2.7684 C 0 0 0 0 0 0 -8.3684 -0.7451 2.1885 C 0 0 0 0 0 0 -7.0151 -0.3510 2.1927 C 0 0 0 0 0 0 -11.0646 -0.3964 2.7645 S 0 0 0 0 0 0 -11.8530 0.6266 2.0679 O 0 0 0 0 0 0 -11.1446 -1.8153 2.3962 O 0 0 0 0 0 0 -11.4871 -0.3093 4.4075 N 0 0 0 0 0 0 -1.4768 0.5615 -1.3160 H 0 0 0 0 0 0 -0.8177 2.1736 -1.6142 H 0 0 0 0 0 0 0.0842 0.7472 -2.0893 H 0 0 0 0 0 0 0.4214 0.1058 0.3039 H 0 0 0 0 0 0 1.1026 1.6620 -0.0656 H 0 0 0 0 0 0 0.4817 0.9073 2.8472 H 0 0 0 0 0 0 1.1136 2.4448 2.2829 H 0 0 0 0 0 0 -0.3320 2.4155 3.2666 H 0 0 0 0 0 0 -2.6308 1.5901 3.3409 H 0 0 0 0 0 0 -3.0066 2.7349 2.0447 H 0 0 0 0 0 0 -5.1259 2.0872 3.4915 H 0 0 0 0 0 0 -7.3574 2.6429 3.8336 H 0 0 0 0 0 0 -9.7346 1.9280 3.8137 H 0 0 0 0 0 0 -8.6671 -1.6817 1.7389 H 0 0 0 0 0 0 -6.2967 -1.0208 1.7450 H 0 0 0 0 0 0 -12.5025 -0.2535 4.4661 H 0 0 0 0 0 0 -11.1552 -1.1513 4.8724 H 0 0 0 0 0 0 -1.9005 1.0297 1.4251 N 0 3 0 0 0 0 -1.7111 0.1033 1.7793 H 0 0 0 0 0 0 -2.3877 0.8848 0.5462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 37 1 0 0 0 5 25 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 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03862336 > 3_S_37_2_5_4 > -22.8902 > 6.80453e-05 > 1 > 3_S_37_2_5_4 > 3_S_37_2_5_4 > ZINC03862336-1334 $$$$ ZINC03862370 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.8295 7.1828 3.1033 C 0 0 0 0 0 0 -0.5122 6.7101 2.6748 N 0 0 0 0 0 0 0.6033 6.8645 3.3938 C 0 0 0 0 0 0 0.7015 7.4265 4.4762 O 0 0 0 0 0 0 1.7855 6.1797 2.7181 C 0 0 0 0 0 0 1.1766 5.6319 1.4146 C 0 0 2 0 0 0 1.5989 6.1484 0.5505 H 0 0 0 0 0 0 -0.2901 5.9978 1.5700 C 0 0 0 0 0 0 -1.1293 5.5393 0.8022 O 0 0 0 0 0 0 1.2761 3.6781 -0.1337 C 0 0 0 0 0 0 1.1907 2.1663 -0.1398 C 0 0 0 0 0 0 -0.0732 1.5323 -0.1403 C 0 0 0 0 0 0 -0.1580 0.1253 -0.1107 C 0 0 0 0 0 0 1.0204 -0.6450 -0.0804 C 0 0 0 0 0 0 2.2820 -0.0212 -0.0970 C 0 0 0 0 0 0 2.3693 1.3855 -0.1260 C 0 0 0 0 0 0 0.9317 -2.4311 -0.0112 S 0 0 0 0 0 0 1.6550 -2.8935 1.1789 O 0 0 0 0 0 0 -0.4547 -2.8323 -0.2777 O 0 0 0 0 0 0 1.8402 -2.9094 -1.3636 N 0 0 0 0 0 0 -2.2693 6.4893 3.8212 H 0 0 0 0 0 0 -1.7588 8.1601 3.5851 H 0 0 0 0 0 0 -2.5209 7.2843 2.2646 H 0 0 0 0 0 0 2.1867 5.4088 3.3770 H 0 0 0 0 0 0 2.5688 6.9156 2.5287 H 0 0 0 0 0 0 2.1945 4.0028 -0.6266 H 0 0 0 0 0 0 0.4441 4.0877 -0.7104 H 0 0 0 0 0 0 -0.9899 2.1073 -0.1682 H 0 0 0 0 0 0 -1.1192 -0.3717 -0.1062 H 0 0 0 0 0 0 3.1710 -0.6379 -0.0815 H 0 0 0 0 0 0 3.3493 1.8431 -0.1426 H 0 0 0 0 0 0 1.2568 -2.8305 -2.1940 H 0 0 0 0 0 0 2.1185 -3.8803 -1.2279 H 0 0 0 0 0 0 1.2451 4.1570 1.2647 N 0 3 0 0 0 0 0.4049 3.7691 1.6772 H 0 0 0 0 0 0 2.0511 3.7796 1.7404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03862370 > 6_R_34_8_5_7 > -27.1409 > 0.000135764 > 1 > 6_R_34_8_5_7 > 6_R_34_8_5_7 > ZINC03862370-1335 $$$$ ZINC03862371 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.4417 0.3646 -9.5257 C 0 0 0 0 0 0 -3.8698 1.5509 -8.8873 N 0 0 0 0 0 0 -2.9321 2.3189 -9.4497 C 0 0 0 0 0 0 -2.4368 2.1710 -10.5586 O 0 0 0 0 0 0 -2.4802 3.4153 -8.4921 C 0 0 0 0 0 0 -3.3756 3.1964 -7.2591 C 0 0 1 0 0 0 -4.0627 4.0354 -7.1336 H 0 0 0 0 0 0 -4.1497 1.9472 -7.6455 C 0 0 0 0 0 0 -4.8272 1.3539 -6.8130 O 0 0 0 0 0 0 -3.3469 3.2891 -4.7661 C 0 0 0 0 0 0 -2.5686 2.7804 -3.5710 C 0 0 0 0 0 0 -1.5850 3.5933 -2.9622 C 0 0 0 0 0 0 -0.8403 3.1004 -1.8714 C 0 0 0 0 0 0 -1.0773 1.7984 -1.3920 C 0 0 0 0 0 0 -2.0666 0.9887 -1.9824 C 0 0 0 0 0 0 -2.8130 1.4798 -3.0731 C 0 0 0 0 0 0 -0.0988 1.1803 -0.0270 S 0 0 0 0 0 0 -0.7126 -0.0642 0.4510 O 0 0 0 0 0 0 1.3202 1.2511 -0.3938 O 0 0 0 0 0 0 -0.3590 2.3420 1.1838 N 0 0 0 0 0 0 -4.6042 0.5320 -10.5924 H 0 0 0 0 0 0 -3.7685 -0.4873 -9.4217 H 0 0 0 0 0 0 -5.4044 0.0893 -9.0907 H 0 0 0 0 0 0 -2.6477 4.3896 -8.9543 H 0 0 0 0 0 0 -1.4141 3.3068 -8.2894 H 0 0 0 0 0 0 -4.3598 2.8822 -4.7353 H 0 0 0 0 0 0 -3.4395 4.3757 -4.7171 H 0 0 0 0 0 0 -1.3888 4.5982 -3.3110 H 0 0 0 0 0 0 -0.0797 3.7037 -1.3935 H 0 0 0 0 0 0 -2.2411 -0.0064 -1.5950 H 0 0 0 0 0 0 -3.5725 0.8445 -3.5106 H 0 0 0 0 0 0 0.3935 2.2589 1.8659 H 0 0 0 0 0 0 -1.2532 2.1527 1.6318 H 0 0 0 0 0 0 -2.6460 2.8873 -6.0043 N 0 3 0 0 0 0 -1.7332 3.3173 -5.9983 H 0 0 0 0 0 0 -2.5387 1.8809 -5.9538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 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 8 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03862371 > 6_S_34_8_5_7 > -27.1409 > 7.45629e-05 > 1 > 6_S_34_8_5_7 > 6_S_34_8_5_7 > ZINC03862371-1336 $$$$ ZINC03862397 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 7.1518 1.1744 -0.0464 C 0 0 0 0 0 0 5.9721 0.2175 0.0147 C 0 0 0 0 0 0 6.1243 -1.0601 0.4126 C 0 0 0 0 0 0 4.9933 -2.0100 0.4797 C 0 0 0 0 0 0 5.1237 -3.1685 0.8598 O 0 0 0 0 0 0 3.7742 -1.5203 0.1003 O 0 0 0 0 0 0 3.5656 -0.2219 -0.3129 C 0 0 0 0 0 0 4.6370 0.7035 -0.3733 C 0 0 0 0 0 0 4.3991 2.0314 -0.7966 C 0 0 0 0 0 0 3.0972 2.4300 -1.1464 C 0 0 0 0 0 0 2.0390 1.5140 -1.0825 C 0 0 0 0 0 0 2.2552 0.1782 -0.6778 C 0 0 0 0 0 0 1.0991 -0.8245 -0.6711 C 0 0 0 0 0 0 -1.3636 -1.0428 -0.4369 C 0 0 0 0 0 0 -2.1072 -0.3962 -1.6151 C 0 0 0 0 0 0 -1.2508 -0.3697 -2.7371 O 0 0 0 0 0 0 -0.0377 0.0687 1.3620 C 0 0 0 0 0 0 -0.7048 1.4190 1.6758 C 0 0 0 0 0 0 -2.0598 1.3845 1.2762 O 0 0 0 0 0 0 0.8048 1.9901 -1.4061 O 0 0 0 0 0 0 2.8085 3.7027 -1.5473 O 0 0 0 0 0 0 7.3001 1.5401 -1.0631 H 0 0 0 0 0 0 6.9929 2.0280 0.6135 H 0 0 0 0 0 0 8.0763 0.6859 0.2649 H 0 0 0 0 0 0 7.0951 -1.4373 0.7002 H 0 0 0 0 0 0 5.2090 2.7438 -0.8484 H 0 0 0 0 0 0 1.3553 -1.7395 -0.1365 H 0 0 0 0 0 0 0.9364 -1.1173 -1.7084 H 0 0 0 0 0 0 -1.1093 -2.0795 -0.6652 H 0 0 0 0 0 0 -2.0551 -1.0909 0.4059 H 0 0 0 0 0 0 -3.0032 -0.9711 -1.8568 H 0 0 0 0 0 0 -2.4328 0.6170 -1.3720 H 0 0 0 0 0 0 -1.7350 -0.0594 -3.4945 H 0 0 0 0 0 0 -0.4601 -0.7290 1.9756 H 0 0 0 0 0 0 1.0077 0.1401 1.6657 H 0 0 0 0 0 0 -0.6496 1.6236 2.7468 H 0 0 0 0 0 0 -0.1938 2.2401 1.1695 H 0 0 0 0 0 0 -2.5029 2.1580 1.6096 H 0 0 0 0 0 0 0.9654 2.8778 -1.7293 H 0 0 0 0 0 0 3.5667 4.2660 -1.6337 H 0 0 0 0 0 0 -0.1451 -0.2641 -0.0848 N 0 3 0 0 0 0 -0.2453 0.6218 -0.5785 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 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 26 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03862397 > -11.4741 > 6.85707e-05 > 1 > ZINC03862397-1337 $$$$ ZINC03862443 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.3538 3.3003 0.6352 C 0 0 0 0 0 0 1.1905 2.5100 0.5594 C 0 0 0 0 0 0 1.2649 1.1914 0.0715 C 0 0 0 0 0 0 2.5014 0.6669 -0.3451 C 0 0 0 0 0 0 3.6647 1.4562 -0.2717 C 0 0 0 0 0 0 3.6044 2.7739 0.2297 C 0 0 0 0 0 0 4.8139 3.5186 0.2584 N 0 0 0 0 0 0 5.1356 4.5762 1.0211 C 0 0 0 0 0 0 4.3952 5.0897 1.8626 O 0 0 0 0 0 0 6.5332 5.1554 0.8277 C 0 0 0 0 0 0 7.3398 5.2834 2.1459 C 0 0 1 0 0 0 7.5726 4.2957 2.5470 H 0 0 0 0 0 0 8.6649 5.9962 1.8771 C 0 0 0 0 0 0 8.9124 7.0145 2.5663 O 0 0 0 0 0 0 6.2884 5.4449 4.4136 C 0 0 0 0 0 0 5.3778 6.3556 5.2401 C 0 0 1 0 0 0 4.4450 6.5423 4.7049 H 0 0 0 0 0 0 5.0820 5.8115 6.6429 C 0 0 0 0 0 0 6.0144 6.6100 7.5318 C 0 0 0 0 0 0 6.0563 7.9476 6.8081 C 0 0 0 0 0 0 6.0720 7.5841 5.4341 O 0 0 0 0 0 0 0.1469 0.4166 -0.0066 O 0 0 0 0 0 0 2.2609 4.3131 0.9968 H 0 0 0 0 0 0 0.2469 2.9298 0.8744 H 0 0 0 0 0 0 2.5567 -0.3433 -0.7243 H 0 0 0 0 0 0 4.6029 1.0324 -0.5992 H 0 0 0 0 0 0 5.5530 3.1725 -0.3360 H 0 0 0 0 0 0 7.0909 4.5372 0.1216 H 0 0 0 0 0 0 6.4359 6.1316 0.3498 H 0 0 0 0 0 0 5.7661 4.5139 4.1898 H 0 0 0 0 0 0 7.1946 5.1897 4.9650 H 0 0 0 0 0 0 4.0467 6.0295 6.9096 H 0 0 0 0 0 0 5.2272 4.7343 6.7330 H 0 0 0 0 0 0 5.6646 6.6931 8.5614 H 0 0 0 0 0 0 7.0089 6.1609 7.5431 H 0 0 0 0 0 0 5.1582 8.5307 7.0187 H 0 0 0 0 0 0 6.9264 8.5482 7.0758 H 0 0 0 0 0 0 -0.6439 0.8522 0.2711 H 0 0 0 0 0 0 9.3903 5.5169 0.9892 O 0 5 0 0 0 0 6.6729 6.1178 3.1572 N 0 3 0 0 0 0 5.9118 6.6199 2.7319 H 0 0 0 0 0 0 7.4550 6.7770 3.3039 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03862443 > 11_S_40_13_10_12 > 16_R_21_15_18_17 > -103.878 > 5.48656e-05 > 1 > 11_S_40_13_10_12 > 16_R_21_15_18_17 > 11_S_40_13_10_12 > 16_R_21_15_18_17 > ZINC03862443-1338 $$$$ ZINC03862444 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.9176 1.5811 0.3621 C 0 0 0 0 0 0 1.5785 1.2480 0.0806 C 0 0 0 0 0 0 0.8179 2.0566 -0.7852 C 0 0 0 0 0 0 1.3989 3.1946 -1.3722 C 0 0 0 0 0 0 2.7376 3.5284 -1.0925 C 0 0 0 0 0 0 3.5058 2.7328 -0.2156 C 0 0 0 0 0 0 4.8544 3.1228 0.0053 N 0 0 0 0 0 0 5.6750 2.7997 1.0185 C 0 0 0 0 0 0 5.3744 2.0787 1.9712 O 0 0 0 0 0 0 7.0785 3.3930 0.9758 C 0 0 0 0 0 0 7.4960 4.0572 2.3092 C 0 0 2 0 0 0 6.8698 4.9292 2.5062 H 0 0 0 0 0 0 8.9587 4.4811 2.1986 C 0 0 0 0 0 0 9.7962 3.7996 2.8404 O 0 0 0 0 0 0 7.0200 3.6738 4.7367 C 0 0 0 0 0 0 7.5856 2.8250 5.8742 C 0 0 1 0 0 0 8.6777 2.8060 5.8396 H 0 0 0 0 0 0 7.1124 3.2318 7.2684 C 0 0 0 0 0 0 7.1177 1.9234 8.0497 C 0 0 0 0 0 0 7.3458 0.8469 6.9853 C 0 0 0 0 0 0 7.0886 1.5041 5.7521 O 0 0 0 0 0 0 -0.4786 1.7447 -1.0650 O 0 0 0 0 0 0 3.4767 0.9306 1.0172 H 0 0 0 0 0 0 1.1491 0.3667 0.5332 H 0 0 0 0 0 0 0.8159 3.8123 -2.0399 H 0 0 0 0 0 0 3.1622 4.4070 -1.5558 H 0 0 0 0 0 0 5.2322 3.7762 -0.6647 H 0 0 0 0 0 0 7.7779 2.5981 0.7107 H 0 0 0 0 0 0 7.1470 4.1299 0.1732 H 0 0 0 0 0 0 7.3699 4.7015 4.8492 H 0 0 0 0 0 0 5.9297 3.6891 4.7493 H 0 0 0 0 0 0 7.7503 3.9957 7.7148 H 0 0 0 0 0 0 6.0963 3.6265 7.2276 H 0 0 0 0 0 0 7.9055 1.8988 8.8038 H 0 0 0 0 0 0 6.1641 1.7777 8.5589 H 0 0 0 0 0 0 8.3813 0.5023 7.0015 H 0 0 0 0 0 0 6.6978 -0.0202 7.1176 H 0 0 0 0 0 0 -0.7861 0.9617 -0.6356 H 0 0 0 0 0 0 9.2001 5.4665 1.4834 O 0 5 0 0 0 0 7.4880 3.1286 3.4487 N 0 3 0 0 0 0 8.5159 3.0282 3.4752 H 0 0 0 0 0 0 7.0390 2.2549 3.2126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03862444 > 11_R_40_13_10_12 > 16_R_21_15_18_17 > -106.263 > 7.16205e-05 > 1 > 11_R_40_13_10_12 > 16_R_21_15_18_17 > 11_R_40_13_10_12 > 16_R_21_15_18_17 > ZINC03862444-1339 $$$$ ZINC03862445 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 5.3677 5.5959 -2.0715 C 0 0 0 0 0 0 6.2014 6.7294 -2.0113 C 0 0 0 0 0 0 5.6368 8.0179 -1.9574 C 0 0 0 0 0 0 4.2391 8.1715 -1.9687 C 0 0 0 0 0 0 3.4044 7.0395 -2.0298 C 0 0 0 0 0 0 3.9589 5.7423 -2.0706 C 0 0 0 0 0 0 3.0540 4.6492 -2.1483 N 0 0 0 0 0 0 3.2570 3.3574 -1.8413 C 0 0 0 0 0 0 4.3141 2.8877 -1.4172 O 0 0 0 0 0 0 2.0708 2.4178 -2.0245 C 0 0 0 0 0 0 1.8084 1.5255 -0.7883 C 0 0 1 0 0 0 1.5022 2.1403 0.0600 H 0 0 0 0 0 0 0.7025 0.5323 -1.1373 C 0 0 0 0 0 0 1.0489 -0.6616 -1.3166 O 0 0 0 0 0 0 3.2078 0.4732 1.0007 C 0 0 0 0 0 0 3.9979 -0.8197 1.1971 C 0 0 2 0 0 0 3.4543 -1.6740 0.7864 H 0 0 0 0 0 0 4.4060 -1.1034 2.6415 C 0 0 0 0 0 0 5.7137 -1.8738 2.5046 C 0 0 0 0 0 0 6.0741 -1.7489 1.0219 C 0 0 0 0 0 0 5.2474 -0.6982 0.5409 O 0 0 0 0 0 0 6.4330 9.1220 -1.8988 O 0 0 0 0 0 0 5.8337 4.6241 -2.1281 H 0 0 0 0 0 0 7.2728 6.5952 -2.0111 H 0 0 0 0 0 0 3.8065 9.1608 -1.9317 H 0 0 0 0 0 0 2.3338 7.1828 -2.0380 H 0 0 0 0 0 0 2.1117 4.8850 -2.4222 H 0 0 0 0 0 0 2.2554 1.8020 -2.9066 H 0 0 0 0 0 0 1.1704 2.9937 -2.2466 H 0 0 0 0 0 0 3.7457 1.3373 1.3921 H 0 0 0 0 0 0 2.2603 0.3984 1.5372 H 0 0 0 0 0 0 4.5881 -0.1711 3.1779 H 0 0 0 0 0 0 3.6410 -1.6585 3.1858 H 0 0 0 0 0 0 6.4861 -1.4324 3.1359 H 0 0 0 0 0 0 5.6057 -2.9204 2.7925 H 0 0 0 0 0 0 7.1305 -1.5299 0.8622 H 0 0 0 0 0 0 5.8341 -2.6702 0.4881 H 0 0 0 0 0 0 7.3576 8.9289 -1.9032 H 0 0 0 0 0 0 -0.4500 0.9870 -1.2143 O 0 5 0 0 0 0 2.9492 0.6670 -0.4382 N 0 3 0 0 0 0 3.7809 0.9283 -0.9488 H 0 0 0 0 0 0 2.5237 -0.1908 -0.8260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03862445 > 11_S_40_13_10_12 > 16_S_21_15_18_17 > -106.263 > 0.000135827 > 1 > 11_S_40_13_10_12 > 16_S_21_15_18_17 > 11_S_40_13_10_12 > 16_S_21_15_18_17 > ZINC03862445-1340 $$$$ ZINC03862446 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.2788 -0.4186 1.2611 C 0 0 0 0 0 0 -3.4244 -1.2369 1.3027 C 0 0 0 0 0 0 -3.7101 -2.1043 0.2311 C 0 0 0 0 0 0 -2.8470 -2.1564 -0.8779 C 0 0 0 0 0 0 -1.7004 -1.3406 -0.9201 C 0 0 0 0 0 0 -1.4126 -0.4565 0.1415 C 0 0 0 0 0 0 -0.2297 0.3238 0.0405 N 0 0 0 0 0 0 0.0678 1.4859 0.6443 C 0 0 0 0 0 0 -0.6796 2.0900 1.4168 O 0 0 0 0 0 0 1.4284 2.0937 0.3192 C 0 0 0 0 0 0 1.3532 3.5599 -0.1826 C 0 0 2 0 0 0 0.8741 3.6047 -1.1618 H 0 0 0 0 0 0 2.7626 4.1317 -0.3365 C 0 0 0 0 0 0 3.0009 5.2174 0.2446 O 0 0 0 0 0 0 -0.5905 5.0556 0.3340 C 0 0 0 0 0 0 -1.3284 5.6414 1.5381 C 0 0 2 0 0 0 -1.5495 4.8633 2.2723 H 0 0 0 0 0 0 -2.6019 6.4084 1.1890 C 0 0 0 0 0 0 -2.7168 7.4433 2.3010 C 0 0 0 0 0 0 -1.3616 7.3895 3.0119 C 0 0 0 0 0 0 -0.5258 6.6360 2.1442 O 0 0 0 0 0 0 -4.8152 -2.9007 0.2590 O 0 0 0 0 0 0 -2.0773 0.2222 2.1060 H 0 0 0 0 0 0 -4.0726 -1.1926 2.1651 H 0 0 0 0 0 0 -3.0642 -2.8262 -1.6974 H 0 0 0 0 0 0 -1.0511 -1.3993 -1.7814 H 0 0 0 0 0 0 0.4592 -0.0119 -0.6169 H 0 0 0 0 0 0 2.0510 2.0341 1.2134 H 0 0 0 0 0 0 1.9328 1.4810 -0.4303 H 0 0 0 0 0 0 -0.3907 5.8175 -0.4207 H 0 0 0 0 0 0 -1.2125 4.2890 -0.1297 H 0 0 0 0 0 0 -2.4881 6.9186 0.2314 H 0 0 0 0 0 0 -3.4748 5.7584 1.1203 H 0 0 0 0 0 0 -2.9073 8.4345 1.8870 H 0 0 0 0 0 0 -3.5268 7.2104 2.9934 H 0 0 0 0 0 0 -0.9454 8.3799 3.2001 H 0 0 0 0 0 0 -1.4490 6.8714 3.9684 H 0 0 0 0 0 0 -5.3269 -2.8227 1.0491 H 0 0 0 0 0 0 3.5672 3.4709 -1.0149 O 0 5 0 0 0 0 0.6926 4.4679 0.7676 N 0 3 0 0 0 0 1.4481 5.1718 0.8055 H 0 0 0 0 0 0 0.6363 4.0233 1.6682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03862446 > 11_R_40_13_10_12 > 16_S_21_15_18_17 > -103.869 > 0.000192297 > 1 > 11_R_40_13_10_12 > 16_S_21_15_18_17 > 11_R_40_13_10_12 > 16_S_21_15_18_17 > ZINC03862446-1341 $$$$ ZINC03862451 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.0865 -0.9409 -0.3992 C 0 0 0 0 0 0 -3.3058 -1.6338 -0.3758 C 0 0 0 0 0 0 -4.5182 -0.9808 -0.0682 C 0 0 0 0 0 0 -4.4791 0.3991 0.2055 C 0 0 0 0 0 0 -3.2274 1.1062 0.1794 C 0 0 0 0 0 0 -2.0384 0.4404 -0.1086 C 0 0 0 0 0 0 -0.8364 1.2098 -0.1269 N 0 0 0 0 0 0 0.4403 0.7973 -0.0815 C 0 0 0 0 0 0 0.7815 -0.3798 0.0265 O 0 0 0 0 0 0 1.4850 1.8983 -0.1433 C 0 0 0 0 0 0 1.8982 2.1818 -1.5998 C 0 0 0 0 0 0 2.7982 3.4064 -1.7177 C 0 0 0 0 0 0 2.9986 4.0950 -0.6935 O 0 0 0 0 0 0 -3.4271 2.3979 0.4596 N 0 0 0 0 0 0 -4.8097 2.4919 0.6528 O 0 0 0 0 0 0 -5.4621 1.2637 0.4926 N 0 0 0 0 0 0 -5.6687 -1.7096 -0.0613 N 0 0 0 0 0 0 -6.7823 -1.5069 0.8688 C 0 0 0 0 0 0 -8.0651 -1.1043 0.1158 C 0 0 0 0 0 0 -8.3785 -2.0990 -0.8564 O 0 0 0 0 0 0 -7.3338 -2.2394 -1.8156 C 0 0 0 0 0 0 -6.0230 -2.6587 -1.1183 C 0 0 0 0 0 0 -1.1914 -1.4933 -0.6487 H 0 0 0 0 0 0 -3.2960 -2.6938 -0.5843 H 0 0 0 0 0 0 -0.9512 2.2158 -0.1393 H 0 0 0 0 0 0 1.0940 2.7994 0.3317 H 0 0 0 0 0 0 2.3601 1.6023 0.4360 H 0 0 0 0 0 0 2.4284 1.3260 -2.0173 H 0 0 0 0 0 0 1.0247 2.3563 -2.2272 H 0 0 0 0 0 0 -6.9592 -2.4409 1.4038 H 0 0 0 0 0 0 -6.5419 -0.7697 1.6349 H 0 0 0 0 0 0 -7.9466 -0.1308 -0.3630 H 0 0 0 0 0 0 -8.8975 -1.0157 0.8139 H 0 0 0 0 0 0 -7.1980 -1.3026 -2.3588 H 0 0 0 0 0 0 -7.6252 -2.9913 -2.5491 H 0 0 0 0 0 0 -5.2322 -2.7326 -1.8655 H 0 0 0 0 0 0 -6.1373 -3.6517 -0.6814 H 0 0 0 0 0 0 3.2500 3.6462 -2.8558 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 16 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 14 2 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 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03862451 > 32.5896 > 0.000115694 > 1 > ZINC03862451-1342 $$$$ ZINC03862470 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 3.8928 5.5125 1.6166 C 0 0 0 0 0 0 3.6853 6.2228 0.2573 C 0 0 1 0 0 0 4.5228 5.9507 -0.3889 H 0 0 0 0 0 0 2.3815 5.7838 -0.4566 C 0 0 0 0 0 0 2.3164 4.3004 -0.8324 C 0 0 0 0 0 0 2.6243 3.9374 -1.9664 O 0 0 0 0 0 0 1.8364 3.4811 0.1192 N 0 0 0 0 0 0 1.6458 2.0747 0.0787 C 0 0 0 0 0 0 0.7200 1.5173 0.9884 C 0 0 0 0 0 0 0.4846 0.1279 1.0059 C 0 0 0 0 0 0 1.1910 -0.7097 0.1228 C 0 0 0 0 0 0 2.1288 -0.1709 -0.7771 C 0 0 0 0 0 0 2.3608 1.2189 -0.7958 C 0 0 0 0 0 0 0.8595 -2.4705 0.1095 S 0 0 0 0 0 0 2.0344 -3.1989 0.6035 O 0 0 0 0 0 0 -0.4745 -2.7016 0.6795 O 0 0 0 0 0 0 0.7264 -2.8252 -1.5477 N 0 0 0 0 0 0 3.6933 7.7689 0.4113 C 0 0 0 0 0 0 5.0314 8.3637 0.8646 C 0 0 0 0 0 0 6.0814 7.7627 0.5506 O 0 0 0 0 0 0 4.8105 5.8557 2.0970 H 0 0 0 0 0 0 3.0721 5.7155 2.3039 H 0 0 0 0 0 0 3.9967 4.4343 1.5043 H 0 0 0 0 0 0 2.2757 6.3512 -1.3822 H 0 0 0 0 0 0 1.5152 6.0458 0.1510 H 0 0 0 0 0 0 1.5735 3.9483 0.9723 H 0 0 0 0 0 0 0.1737 2.1524 1.6708 H 0 0 0 0 0 0 -0.2338 -0.3002 1.6897 H 0 0 0 0 0 0 2.6672 -0.8260 -1.4461 H 0 0 0 0 0 0 3.0961 1.6103 -1.4842 H 0 0 0 0 0 0 0.7628 -3.8354 -1.6589 H 0 0 0 0 0 0 -0.1560 -2.4525 -1.8899 H 0 0 0 0 0 0 3.4640 8.2427 -0.5423 H 0 0 0 0 0 0 2.9205 8.0863 1.1110 H 0 0 0 0 0 0 4.9689 9.4264 1.5181 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862470 > 2_S_18_4_1_3 > -22.5726 > 7.39967e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03862470-1343 $$$$ ZINC03862471 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.2150 2.9010 1.8095 C 0 0 0 0 0 0 -0.6996 1.5376 1.2602 C 0 0 2 0 0 0 -1.7471 1.6509 0.9724 H 0 0 0 0 0 0 -0.6241 0.4046 2.3149 C 0 0 0 0 0 0 -1.5082 0.6086 3.5489 C 0 0 0 0 0 0 -2.6207 0.0870 3.6036 O 0 0 0 0 0 0 -0.9515 1.3083 4.5527 N 0 0 0 0 0 0 -1.5014 1.6577 5.8142 C 0 0 0 0 0 0 -0.5978 1.9735 6.8530 C 0 0 0 0 0 0 -1.0759 2.3330 8.1290 C 0 0 0 0 0 0 -2.4618 2.3904 8.3635 C 0 0 0 0 0 0 -3.3748 2.1012 7.3324 C 0 0 0 0 0 0 -2.8953 1.7388 6.0579 C 0 0 0 0 0 0 -3.0561 2.8194 9.9976 S 0 0 0 0 0 0 -2.1384 3.7801 10.6238 O 0 0 0 0 0 0 -4.5012 3.0734 9.9329 O 0 0 0 0 0 0 -2.8787 1.3581 10.8445 N 0 0 0 0 0 0 0.0933 1.1160 -0.0077 C 0 0 0 0 0 0 -0.1101 2.0241 -1.2258 C 0 0 0 0 0 0 -1.2022 2.6209 -1.3417 O 0 0 0 0 0 0 0.8197 2.8518 2.1472 H 0 0 0 0 0 0 -0.2679 3.6707 1.0378 H 0 0 0 0 0 0 -0.8349 3.2557 2.6317 H 0 0 0 0 0 0 -0.9361 -0.5325 1.8518 H 0 0 0 0 0 0 0.4092 0.2506 2.6262 H 0 0 0 0 0 0 -0.0089 1.6142 4.3705 H 0 0 0 0 0 0 0.4683 1.9311 6.6829 H 0 0 0 0 0 0 -0.3915 2.5639 8.9323 H 0 0 0 0 0 0 -4.4371 2.1594 7.5185 H 0 0 0 0 0 0 -3.6122 1.5331 5.2758 H 0 0 0 0 0 0 -3.5853 0.7057 10.5127 H 0 0 0 0 0 0 -3.0046 1.5517 11.8348 H 0 0 0 0 0 0 -0.2085 0.1187 -0.3253 H 0 0 0 0 0 0 1.1600 1.0645 0.2094 H 0 0 0 0 0 0 0.8455 2.0931 -2.0273 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862471 > 2_R_18_4_1_3 > -22.5881 > 0.000147139 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03862471-1344 $$$$ ZINC03862502 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.6020 5.9827 11.5081 C 0 0 0 0 0 0 -2.3556 5.1054 11.7098 C 0 0 0 0 0 0 -2.1042 4.2277 10.5608 N 0 0 0 0 0 0 -2.6309 3.0051 10.4155 C 0 0 0 0 0 0 -3.3755 2.4324 11.1998 O 0 0 0 0 0 0 -2.2390 2.3954 9.0738 C 0 0 0 0 0 0 -1.3180 3.4666 8.4655 C 0 0 2 0 0 0 -0.2871 3.1164 8.3868 H 0 0 0 0 0 0 -1.3757 4.5726 9.4971 C 0 0 0 0 0 0 -0.9009 5.6736 9.2363 O 0 0 0 0 0 0 -1.5419 3.2595 5.9885 C 0 0 0 0 0 0 -1.9921 3.9823 4.7074 C 0 0 0 0 0 0 -1.7396 3.1317 3.4792 C 0 0 0 0 0 0 -2.7332 2.2379 3.0195 C 0 0 0 0 0 0 -2.4860 1.4264 1.8940 C 0 0 0 0 0 0 -1.2471 1.5081 1.2316 C 0 0 0 0 0 0 -0.2577 2.4072 1.6731 C 0 0 0 0 0 0 -0.5041 3.2194 2.7985 C 0 0 0 0 0 0 -0.9409 0.4544 -0.1824 S 0 0 0 0 0 0 -1.0760 -0.9477 0.2293 O 0 0 0 0 0 0 0.2599 0.9433 -0.8709 O 0 0 0 0 0 0 -2.2521 0.7988 -1.2057 N 0 0 0 0 0 0 -4.5005 5.3785 11.3751 H 0 0 0 0 0 0 -3.7672 6.6168 12.3805 H 0 0 0 0 0 0 -3.4990 6.6408 10.6449 H 0 0 0 0 0 0 -2.4754 4.5059 12.6152 H 0 0 0 0 0 0 -1.4860 5.7406 11.8918 H 0 0 0 0 0 0 -3.1344 2.1958 8.4843 H 0 0 0 0 0 0 -1.7165 1.4525 9.2428 H 0 0 0 0 0 0 -2.0727 2.3099 6.0802 H 0 0 0 0 0 0 -0.4789 3.0201 5.9177 H 0 0 0 0 0 0 -1.4636 4.9304 4.5893 H 0 0 0 0 0 0 -3.0555 4.2256 4.7501 H 0 0 0 0 0 0 -3.6896 2.1603 3.5171 H 0 0 0 0 0 0 -3.2312 0.7319 1.5308 H 0 0 0 0 0 0 0.6858 2.4615 1.1476 H 0 0 0 0 0 0 0.2668 3.9032 3.1256 H 0 0 0 0 0 0 -2.0676 1.6760 -1.6875 H 0 0 0 0 0 0 -2.3311 0.0400 -1.8807 H 0 0 0 0 0 0 -1.7816 4.0761 7.1977 N 0 3 0 0 0 0 -1.2600 4.9458 7.1283 H 0 0 0 0 0 0 -2.7570 4.3281 7.2768 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 9 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 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 40 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 1 40 1 M END > ZINC03862502 > 7_R_40_9_6_8 > -15.4146 > 7.25574e-05 > 1 > 7_R_40_9_6_8 > 7_R_40_9_6_8 > ZINC03862502-1345 $$$$ ZINC03862503 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.1775 14.4412 2.9656 C 0 0 0 0 0 0 -2.9420 13.6717 3.4585 C 0 0 0 0 0 0 -3.1239 12.2194 3.3456 N 0 0 0 0 0 0 -3.5926 11.4388 4.3277 C 0 0 0 0 0 0 -3.9434 11.7992 5.4434 O 0 0 0 0 0 0 -3.5863 9.9714 3.9126 C 0 0 0 0 0 0 -3.0842 10.0277 2.4601 C 0 0 1 0 0 0 -3.8640 9.7410 1.7520 H 0 0 0 0 0 0 -2.7824 11.4993 2.2747 C 0 0 0 0 0 0 -2.1669 11.8736 1.2815 O 0 0 0 0 0 0 -1.9413 7.8521 2.0264 C 0 0 0 0 0 0 -0.5958 7.1918 1.6801 C 0 0 0 0 0 0 -0.7442 5.6920 1.5229 C 0 0 0 0 0 0 -1.0588 5.1398 0.2605 C 0 0 0 0 0 0 -1.2256 3.7473 0.1198 C 0 0 0 0 0 0 -1.0787 2.9100 1.2422 C 0 0 0 0 0 0 -0.7497 3.4504 2.4992 C 0 0 0 0 0 0 -0.5829 4.8427 2.6409 C 0 0 0 0 0 0 -1.3092 1.1422 1.0840 S 0 0 0 0 0 0 -1.3268 0.8049 -0.3446 O 0 0 0 0 0 0 -2.3839 0.7183 1.9892 O 0 0 0 0 0 0 0.1400 0.5115 1.7063 N 0 0 0 0 0 0 -4.3885 14.2374 1.9152 H 0 0 0 0 0 0 -5.0655 14.1870 3.5464 H 0 0 0 0 0 0 -4.0248 15.5170 3.0634 H 0 0 0 0 0 0 -2.7357 13.9456 4.4957 H 0 0 0 0 0 0 -2.0650 13.9895 2.8910 H 0 0 0 0 0 0 -4.5988 9.5704 3.9819 H 0 0 0 0 0 0 -2.9404 9.4021 4.5818 H 0 0 0 0 0 0 -2.6676 7.6335 1.2409 H 0 0 0 0 0 0 -2.3357 7.4204 2.9484 H 0 0 0 0 0 0 0.1466 7.3889 2.4559 H 0 0 0 0 0 0 -0.1888 7.6006 0.7532 H 0 0 0 0 0 0 -1.1768 5.7687 -0.6108 H 0 0 0 0 0 0 -1.4719 3.3137 -0.8398 H 0 0 0 0 0 0 -0.6365 2.7848 3.3440 H 0 0 0 0 0 0 -0.3324 5.2404 3.6143 H 0 0 0 0 0 0 -0.0185 -0.4672 1.9401 H 0 0 0 0 0 0 0.8611 0.5869 0.9921 H 0 0 0 0 0 0 -1.8145 9.3169 2.1839 N 0 3 0 0 0 0 -1.1326 9.5467 2.8933 H 0 0 0 0 0 0 -1.4799 9.7234 1.3143 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 9 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 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 40 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 1 40 1 M END > ZINC03862503 > 7_S_40_9_6_8 > -15.247 > 8.4441e-05 > 1 > 7_S_40_9_6_8 > 7_S_40_9_6_8 > ZINC03862503-1346 $$$$ ZINC03862523 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -4.0968 5.0633 3.8353 C 0 0 0 0 0 0 -4.6615 4.5583 2.5149 C 0 0 0 0 0 0 -4.6403 5.2584 1.5079 O 0 0 0 0 0 0 -5.1469 3.2553 2.5412 N 0 0 0 0 0 0 -5.5009 2.3035 1.1624 S 0 0 0 0 0 0 -6.3864 3.0687 0.2718 O 0 0 0 0 0 0 -5.9265 0.9961 1.6852 O 0 0 0 0 0 0 -3.8838 2.1102 0.4151 C 0 0 0 0 0 0 -3.0437 1.0679 0.8501 C 0 0 0 0 0 0 -1.7507 0.9453 0.3069 C 0 0 0 0 0 0 -1.2945 1.8616 -0.6636 C 0 0 0 0 0 0 -2.1558 2.8914 -1.1148 C 0 0 0 0 0 0 -3.4508 3.0162 -0.5716 C 0 0 0 0 0 0 0.0248 1.6716 -1.1373 N 0 0 0 0 0 0 0.8735 2.5234 -1.7258 C 0 0 0 0 0 0 0.5792 3.6558 -2.1117 O 0 0 0 0 0 0 2.2860 1.9821 -1.9676 C 0 0 0 0 0 0 3.1082 1.7716 -0.6703 C 0 0 0 0 0 0 2.6366 0.5984 0.1950 C 0 0 0 0 0 0 1.7285 -0.1415 -0.2508 O 0 0 0 0 0 0 -4.8363 4.9727 4.6305 H 0 0 0 0 0 0 -3.2068 4.4972 4.1095 H 0 0 0 0 0 0 -3.8173 6.1134 3.7466 H 0 0 0 0 0 0 -4.9801 2.6586 3.3444 H 0 0 0 0 0 0 -3.3856 0.3728 1.6022 H 0 0 0 0 0 0 -1.0933 0.1544 0.6469 H 0 0 0 0 0 0 -1.8353 3.5970 -1.8667 H 0 0 0 0 0 0 -4.1063 3.8138 -0.8907 H 0 0 0 0 0 0 0.5227 0.8262 -0.8064 H 0 0 0 0 0 0 2.2178 1.0485 -2.5272 H 0 0 0 0 0 0 2.8138 2.6830 -2.6131 H 0 0 0 0 0 0 4.1515 1.5888 -0.9225 H 0 0 0 0 0 0 3.0883 2.6746 -0.0603 H 0 0 0 0 0 0 3.1730 0.4806 1.3130 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862523 > -86.3199 > 0.00011346 > 1 > ZINC03862523-1347 $$$$ ZINC03862601 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1348 1.1378 -0.2313 C 0 0 0 0 0 0 -0.5068 1.5219 1.0971 C 0 0 0 0 0 0 -0.7760 0.6293 1.8994 O 0 0 0 0 0 0 -0.7711 2.9682 1.3465 C 0 0 0 0 0 0 -0.4868 3.9596 0.3755 C 0 0 0 0 0 0 -0.7535 5.3154 0.6457 C 0 0 0 0 0 0 -1.3047 5.6770 1.8864 C 0 0 0 0 0 0 -1.6072 4.7118 2.8921 C 0 0 0 0 0 0 -1.3267 3.3584 2.5893 C 0 0 0 0 0 0 -2.1555 5.4039 4.0309 C 0 0 0 0 0 0 -2.1686 6.7387 3.6985 C 0 0 0 0 0 0 -1.6657 6.8853 2.4281 N 0 0 0 0 0 0 -1.6379 7.8436 2.0960 H 0 0 0 0 0 0 -2.5718 7.9993 4.3521 C 0 0 0 0 0 0 -3.0198 7.9706 5.5182 O 0 0 0 0 0 0 -2.6268 4.8221 5.3282 C 0 0 0 0 0 0 -1.6311 5.0867 6.4666 C 0 0 0 0 0 0 -2.2597 4.8711 7.7612 N 0 0 0 0 0 0 -2.1937 3.7533 8.4895 C 0 0 0 0 0 0 -1.5553 2.7584 8.1540 O 0 0 0 0 0 0 -2.9666 3.7534 9.8002 C 0 0 0 0 0 0 0.2973 0.0612 -0.2703 H 0 0 0 0 0 0 1.0969 1.6364 -0.3437 H 0 0 0 0 0 0 -0.5147 1.4194 -1.0593 H 0 0 0 0 0 0 -0.0647 3.7016 -0.5841 H 0 0 0 0 0 0 -0.5410 6.0793 -0.0858 H 0 0 0 0 0 0 -1.5462 2.6116 3.3386 H 0 0 0 0 0 0 -3.5912 5.2668 5.5782 H 0 0 0 0 0 0 -2.8034 3.7510 5.2316 H 0 0 0 0 0 0 -0.7295 4.4844 6.3435 H 0 0 0 0 0 0 -1.3121 6.1296 6.4437 H 0 0 0 0 0 0 -2.8132 5.6483 8.0927 H 0 0 0 0 0 0 -4.0277 3.9186 9.6143 H 0 0 0 0 0 0 -2.8520 2.7961 10.3087 H 0 0 0 0 0 0 -2.5970 4.5390 10.4588 H 0 0 0 0 0 0 -2.4266 9.0522 3.6864 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862601 > -41.0329 > 7.9272e-05 > 1 > ZINC03862601-1348 $$$$ ZINC03862613 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2644 7.2803 -4.8055 C 0 0 0 0 0 0 -0.1307 6.6402 -4.2676 C 0 0 0 0 0 0 -0.1514 6.1327 -2.9518 C 0 0 0 0 0 0 -1.3352 6.2574 -2.1872 C 0 0 0 0 0 0 -2.4673 6.8976 -2.7299 C 0 0 0 0 0 0 -2.4412 7.4203 -4.0402 C 0 0 0 0 0 0 -3.6472 8.1163 -4.6117 C 0 0 0 0 0 0 -3.5823 8.5650 -5.7781 O 0 0 0 0 0 0 0.9739 5.5545 -2.4797 N 0 0 0 0 0 0 1.1257 5.0044 -1.1438 C 0 0 2 0 0 0 0.5686 5.6187 -0.4333 H 0 0 0 0 0 0 2.6066 4.9512 -0.7312 C 0 0 1 0 0 0 2.8106 5.8076 -0.0858 H 0 0 0 0 0 0 2.7212 3.6309 0.0400 C 0 0 1 0 0 0 3.0999 3.7789 1.0520 H 0 0 0 0 0 0 1.2819 3.0849 0.0632 C 0 0 1 0 0 0 0.7912 3.4449 0.9699 H 0 0 0 0 0 0 0.6627 3.7030 -1.0560 O 0 0 0 0 0 0 1.1401 1.5607 -0.0467 C 0 0 0 0 0 0 -0.2078 1.2196 0.2085 O 0 0 0 0 0 0 3.6298 2.8172 -0.6738 O 0 0 0 0 0 0 3.4833 4.9966 -1.8581 O 0 0 0 0 0 0 -1.2455 7.6768 -5.8107 H 0 0 0 0 0 0 0.7541 6.5594 -4.8800 H 0 0 0 0 0 0 -1.4123 5.8634 -1.1870 H 0 0 0 0 0 0 -3.3723 6.9959 -2.1474 H 0 0 0 0 0 0 1.5806 5.1427 -3.1739 H 0 0 0 0 0 0 1.7775 1.0637 0.6852 H 0 0 0 0 0 0 1.4414 1.2104 -1.0349 H 0 0 0 0 0 0 -0.7330 1.7213 -0.4022 H 0 0 0 0 0 0 3.8408 3.3847 -1.4201 H 0 0 0 0 0 0 3.2197 5.7693 -2.3418 H 0 0 0 0 0 0 -4.6693 8.2265 -3.8983 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862613 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 13.444 > 0.000108827 > 1 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC03862613-1349 $$$$ ZINC03862646 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.3572 4.3992 -1.8465 C 0 0 0 0 0 0 0.5082 3.2779 -0.8343 C 0 0 0 0 0 0 -0.5158 2.3088 -0.7158 C 0 0 0 0 0 0 -0.4286 1.2934 0.2603 C 0 0 0 0 0 0 0.7032 1.2137 1.0965 C 0 0 0 0 0 0 1.7638 2.1115 0.8987 C 0 0 0 0 0 0 1.6493 3.1849 0.0041 C 0 0 0 0 0 0 2.9256 4.4678 0.0180 S 0 0 0 0 0 0 3.7810 4.2612 -1.1599 O 0 0 0 0 0 0 2.2731 5.7697 0.2266 O 0 0 0 0 0 0 3.9115 4.1852 1.4264 N 0 0 0 0 0 0 5.0196 3.2079 1.3749 C 0 0 0 0 0 0 6.2678 3.8459 0.7496 C 0 0 0 0 0 0 6.5679 5.0109 1.4846 O 0 0 0 0 0 0 3.5138 4.6735 2.7716 C 0 0 0 0 0 0 2.5415 3.7451 3.5343 C 0 0 0 0 0 0 3.1860 2.5453 3.9178 O 0 0 0 0 0 0 0.7703 0.2562 2.2473 C 0 0 0 0 0 0 1.6283 0.4839 3.1348 O 0 0 0 0 0 0 0.1389 5.3395 -1.3396 H 0 0 0 0 0 0 1.2729 4.5233 -2.4254 H 0 0 0 0 0 0 -0.4533 4.1949 -2.5459 H 0 0 0 0 0 0 -1.3954 2.3605 -1.3398 H 0 0 0 0 0 0 -1.2353 0.5874 0.4034 H 0 0 0 0 0 0 2.6348 2.0076 1.5185 H 0 0 0 0 0 0 5.2500 2.8335 2.3734 H 0 0 0 0 0 0 4.7199 2.3421 0.7835 H 0 0 0 0 0 0 7.1128 3.1577 0.7863 H 0 0 0 0 0 0 6.1105 4.1046 -0.2970 H 0 0 0 0 0 0 5.7313 5.4474 1.5874 H 0 0 0 0 0 0 4.4049 4.8431 3.3772 H 0 0 0 0 0 0 3.0445 5.6510 2.6574 H 0 0 0 0 0 0 2.2228 4.2404 4.4516 H 0 0 0 0 0 0 1.6225 3.5533 2.9848 H 0 0 0 0 0 0 2.6061 1.7896 3.7064 H 0 0 0 0 0 0 -0.0524 -0.6811 2.3043 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03862646 > -25.8403 > 7.72269e-05 > 1 > ZINC03862646-1350 $$$$ ZINC03862700 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1503 -1.1878 2.1509 C 0 0 0 0 0 0 0.9465 -0.9462 1.4503 C 0 0 0 0 0 0 1.0132 -0.1920 0.2701 C 0 0 0 0 0 0 2.2082 0.3066 -0.2005 C 0 0 0 0 0 0 3.4183 0.0824 0.4745 C 0 0 0 0 0 0 3.3934 -0.6860 1.6651 C 0 0 0 0 0 0 4.6357 -0.8779 2.3334 N 0 0 0 0 0 0 4.9699 -1.8108 3.2426 C 0 0 0 0 0 0 4.2208 -2.6938 3.6491 O 0 0 0 0 0 0 6.4025 -1.7585 3.7848 C 0 0 0 0 0 0 6.7128 -2.9644 4.7067 C 0 0 0 0 0 0 8.4389 -1.9793 6.2029 C 0 0 0 0 0 0 9.9370 -1.9808 6.5437 C 0 0 0 0 0 0 10.4273 -3.3678 7.0099 C 0 0 0 0 0 0 10.0048 -4.4385 5.9826 C 0 0 0 0 0 0 8.5045 -4.3694 5.6585 C 0 0 0 0 0 0 11.9532 -3.3568 7.1442 C 0 0 0 0 0 0 12.6450 -3.0979 6.1698 O 0 0 0 0 0 0 12.4947 -3.6297 8.3227 N 0 0 0 0 0 0 1.9928 0.9990 -1.3473 O 0 0 0 0 0 0 0.6104 0.9193 -1.5902 C 0 0 0 0 0 0 0.0082 0.1705 -0.5653 O 0 0 0 0 0 0 2.0879 -1.7565 3.0662 H 0 0 0 0 0 0 0.0016 -1.3252 1.8109 H 0 0 0 0 0 0 4.3333 0.4909 0.0729 H 0 0 0 0 0 0 5.3671 -0.2508 2.0377 H 0 0 0 0 0 0 7.0888 -1.7431 2.9370 H 0 0 0 0 0 0 6.5171 -0.8139 4.3162 H 0 0 0 0 0 0 6.0363 -2.9750 5.5646 H 0 0 0 0 0 0 6.4992 -3.8780 4.1468 H 0 0 0 0 0 0 8.1664 -0.9865 5.8444 H 0 0 0 0 0 0 7.8492 -2.1567 7.1048 H 0 0 0 0 0 0 10.1375 -1.2412 7.3215 H 0 0 0 0 0 0 10.5061 -1.6511 5.6713 H 0 0 0 0 0 0 9.9778 -3.6008 7.9768 H 0 0 0 0 0 0 10.2524 -5.4310 6.3645 H 0 0 0 0 0 0 10.5800 -4.3269 5.0605 H 0 0 0 0 0 0 7.9156 -4.6328 6.5396 H 0 0 0 0 0 0 8.2755 -5.1163 4.8959 H 0 0 0 0 0 0 11.9435 -3.8468 9.1372 H 0 0 0 0 0 0 13.5037 -3.6156 8.3799 H 0 0 0 0 0 0 0.4330 0.4335 -2.5507 H 0 0 0 0 0 0 0.1818 1.9223 -1.6111 H 0 0 0 0 0 0 8.1232 -3.0132 5.1798 N 0 3 0 0 0 0 8.7119 -2.8312 4.3777 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03862700 > 12.2169 > 8.3384e-05 > 1 > ZINC03862700-1351 $$$$ ZINC03862723 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.7513 -0.3688 0.4552 C 0 0 0 0 0 0 -0.3054 0.1795 1.2135 C 0 0 0 0 0 0 -0.6667 1.5329 1.0469 C 0 0 0 0 0 0 0.0772 2.3481 0.1657 C 0 0 0 0 0 0 1.1779 1.8158 -0.5227 C 0 0 0 0 0 0 1.4752 0.4460 -0.4415 C 0 0 0 0 0 0 2.5006 -0.1237 -1.3729 C 0 0 0 0 0 0 2.9235 0.6280 -2.2813 O 0 0 0 0 0 0 -0.4689 4.0194 -0.2167 S 0 0 0 0 0 0 -1.8448 3.9676 -0.7402 O 0 0 0 0 0 0 -0.1322 4.9135 0.8958 O 0 0 0 0 0 0 0.5061 4.5401 -1.5484 N 0 0 2 0 0 0 0.4236 3.9137 -2.8818 C 0 0 0 0 0 0 -0.6253 4.6057 -3.7701 C 0 0 0 0 0 0 -2.4837 2.9373 -3.8097 C 0 0 0 0 0 0 -3.8523 2.6247 -3.1783 C 0 0 0 0 0 0 -4.7597 3.6703 -3.5098 O 0 0 0 0 0 0 -4.3553 4.9324 -2.9921 C 0 0 0 0 0 0 -3.0066 5.3195 -3.6252 C 0 0 0 0 0 0 -1.7447 2.0219 1.7067 F 0 0 0 0 0 0 0.9995 -1.4197 0.5271 H 0 0 0 0 0 0 -0.8668 -0.4510 1.8867 H 0 0 0 0 0 0 1.7761 2.4191 -1.1838 H 0 0 0 0 0 0 1.4699 4.6680 -1.2291 H 0 0 0 0 0 0 1.4033 4.0104 -3.3539 H 0 0 0 0 0 0 0.2460 2.8410 -2.8043 H 0 0 0 0 0 0 -0.4647 5.6844 -3.7233 H 0 0 0 0 0 0 -0.4831 4.3229 -4.8149 H 0 0 0 0 0 0 -2.5632 2.9266 -4.8981 H 0 0 0 0 0 0 -1.7781 2.1518 -3.5363 H 0 0 0 0 0 0 -3.7752 2.5150 -2.0950 H 0 0 0 0 0 0 -4.2395 1.6816 -3.5654 H 0 0 0 0 0 0 -4.2866 4.8937 -1.9031 H 0 0 0 0 0 0 -5.1144 5.6762 -3.2365 H 0 0 0 0 0 0 -2.6735 6.2716 -3.2083 H 0 0 0 0 0 0 -3.1178 5.4584 -4.7020 H 0 0 0 0 0 0 2.8278 -1.3193 -1.2459 O 0 5 0 0 0 0 -2.0037 4.2647 -3.3469 N 0 3 0 0 0 0 -1.9471 4.2100 -2.3237 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 9 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 37 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 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 38 1 0 0 0 38 39 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC03862723 > -45.5736 > 0.000140255 > 1 > 12_S_9_13_24 > 12_S_9_13_24 > ZINC03862723-1352 $$$$ ZINC03862762 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.6962 0.0412 1.2963 C 0 0 0 0 0 0 -1.3897 0.5380 1.0428 O 0 0 0 0 0 0 -0.4097 -0.3720 0.6987 C 0 0 0 0 0 0 -0.6574 -1.7447 0.4480 C 0 0 0 0 0 0 0.3865 -2.6208 0.0859 C 0 0 0 0 0 0 1.6982 -2.1128 -0.0260 C 0 0 0 0 0 0 1.9578 -0.7523 0.2203 C 0 0 0 0 0 0 0.9071 0.1207 0.5721 C 0 0 0 0 0 0 1.1424 1.4487 0.8387 O 0 0 0 0 0 0 1.7379 2.2077 -0.2160 C 0 0 0 0 0 0 0.6544 2.9642 -0.9947 C 0 0 0 0 0 0 0.9497 3.8100 -1.8319 O 0 0 0 0 0 0 -0.6143 2.6771 -0.7278 N 0 0 0 0 0 0 0.0649 -4.0350 -0.1681 C 0 0 0 0 0 0 0.9123 -4.9974 -0.5762 C 0 0 0 0 0 0 0.5059 -6.4706 -0.8167 C 0 0 0 0 0 0 -0.7145 -6.6869 -0.9835 O 0 0 0 0 0 0 -3.3370 0.8612 1.6199 H 0 0 0 0 0 0 -3.1400 -0.3884 0.3972 H 0 0 0 0 0 0 -2.6924 -0.7069 2.0905 H 0 0 0 0 0 0 -1.6509 -2.1581 0.5221 H 0 0 0 0 0 0 2.5160 -2.7642 -0.2936 H 0 0 0 0 0 0 2.9711 -0.3880 0.1480 H 0 0 0 0 0 0 2.4214 2.9340 0.2239 H 0 0 0 0 0 0 2.3219 1.6053 -0.9126 H 0 0 0 0 0 0 -0.7997 1.9580 -0.0316 H 0 0 0 0 0 0 -1.3483 3.1410 -1.2317 H 0 0 0 0 0 0 -0.9618 -4.3357 -0.0087 H 0 0 0 0 0 0 1.9496 -4.7781 -0.7590 H 0 0 0 0 0 0 1.4426 -7.2956 -0.7908 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03862762 > -32.8163 > 0.000130749 > 1 > ZINC03862762-1353 $$$$ ZINC03862765 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -2.3264 1.1689 3.0877 C 0 0 0 0 0 0 -1.6108 0.7349 1.9543 C 0 0 0 0 0 0 -0.7642 1.6362 1.2807 C 0 0 0 0 0 0 -0.5987 2.9507 1.7544 C 0 0 0 0 0 0 -1.3188 3.3792 2.8865 C 0 0 0 0 0 0 -2.1953 2.4942 3.5559 C 0 0 0 0 0 0 -3.0112 2.9233 4.7013 C 0 0 0 0 0 0 -3.1699 4.1835 5.1451 C 0 0 0 0 0 0 -4.0424 4.5718 6.3595 C 0 0 0 0 0 0 -5.0046 3.8136 6.6088 O 0 0 0 0 0 0 0.0646 1.1256 -0.2242 S 0 0 0 0 0 0 -0.1227 -0.3210 -0.4051 O 0 0 0 0 0 0 1.4109 1.7152 -0.2353 O 0 0 0 0 0 0 -0.8460 1.9098 -1.4750 N 0 0 0 0 0 0 -0.4918 3.2777 -1.8996 C 0 0 0 0 0 0 0.6627 3.2316 -2.9095 C 0 0 0 0 0 0 0.2153 2.4950 -4.0250 O 0 0 0 0 0 0 -2.2052 1.4417 -1.8039 C 0 0 0 0 0 0 -3.2921 2.1495 -0.9736 C 0 0 0 0 0 0 -4.5591 1.7013 -1.3991 O 0 0 0 0 0 0 -2.9952 0.4867 3.5930 H 0 0 0 0 0 0 -1.7288 -0.2734 1.5856 H 0 0 0 0 0 0 0.0702 3.6270 1.2454 H 0 0 0 0 0 0 -1.1941 4.3926 3.2376 H 0 0 0 0 0 0 -3.5360 2.1490 5.2450 H 0 0 0 0 0 0 -2.6820 5.0085 4.6566 H 0 0 0 0 0 0 -1.3489 3.7825 -2.3473 H 0 0 0 0 0 0 -0.2006 3.8676 -1.0308 H 0 0 0 0 0 0 0.9382 4.2382 -3.2260 H 0 0 0 0 0 0 1.5584 2.7686 -2.4954 H 0 0 0 0 0 0 -0.0860 1.6644 -3.6787 H 0 0 0 0 0 0 -2.3879 1.6057 -2.8668 H 0 0 0 0 0 0 -2.2640 0.3630 -1.6508 H 0 0 0 0 0 0 -3.1914 1.9338 0.0882 H 0 0 0 0 0 0 -3.2452 3.2327 -1.0880 H 0 0 0 0 0 0 -5.2136 2.0512 -0.8105 H 0 0 0 0 0 0 -3.6784 5.5951 6.9745 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862765 > -36.5406 > 6.70033e-05 > 1 > ZINC03862765-1354 $$$$ ZINC03862769 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.8438 3.0496 0.4000 C 0 0 0 0 0 0 -3.2228 3.3379 0.3592 C 0 0 0 0 0 0 -4.1373 2.3330 -0.0040 C 0 0 0 0 0 0 -3.6867 1.0357 -0.3095 C 0 0 0 0 0 0 -2.3077 0.7477 -0.2695 C 0 0 0 0 0 0 -1.3735 1.7523 0.0710 C 0 0 0 0 0 0 -0.0001 1.3789 0.0917 N 0 0 0 0 0 0 1.0901 2.1657 0.0395 C 0 0 0 0 0 0 1.0642 3.3904 -0.0305 O 0 0 0 0 0 0 2.4489 1.4558 0.0537 C 0 0 0 0 0 0 3.6294 2.4578 0.0194 C 0 0 0 0 0 0 5.3741 0.9629 0.9838 C 0 0 0 0 0 0 6.7734 0.3594 0.7546 C 0 0 0 0 0 0 7.6966 1.4105 0.5124 O 0 0 0 0 0 0 7.3901 2.1590 -0.6549 C 0 0 0 0 0 0 6.0144 2.8244 -0.4670 C 0 0 0 0 0 0 -5.8882 2.7066 -0.0504 S 0 0 0 0 0 0 -6.1450 3.7003 -1.0992 O 0 0 0 0 0 0 -6.6301 1.4409 0.0076 O 0 0 0 0 0 0 -6.1571 3.4801 1.4384 N 0 0 0 0 0 0 -1.1728 3.8441 0.6901 H 0 0 0 0 0 0 -3.5890 4.3261 0.5990 H 0 0 0 0 0 0 -4.4031 0.2725 -0.5789 H 0 0 0 0 0 0 -1.9821 -0.2528 -0.5151 H 0 0 0 0 0 0 0.1630 0.3847 0.0896 H 0 0 0 0 0 0 2.4925 0.8355 0.9490 H 0 0 0 0 0 0 2.4899 0.7918 -0.8103 H 0 0 0 0 0 0 3.4741 3.1524 -0.8098 H 0 0 0 0 0 0 3.6290 3.0675 0.9259 H 0 0 0 0 0 0 5.3810 1.5554 1.9011 H 0 0 0 0 0 0 4.6619 0.1519 1.1378 H 0 0 0 0 0 0 6.7710 -0.3434 -0.0805 H 0 0 0 0 0 0 7.0938 -0.1970 1.6365 H 0 0 0 0 0 0 7.4043 1.5148 -1.5359 H 0 0 0 0 0 0 8.1600 2.9174 -0.8029 H 0 0 0 0 0 0 5.7545 3.3814 -1.3693 H 0 0 0 0 0 0 6.0731 3.5534 0.3442 H 0 0 0 0 0 0 -7.0307 3.9986 1.3686 H 0 0 0 0 0 0 -6.2236 2.7714 2.1653 H 0 0 0 0 0 0 4.9616 1.8185 -0.1624 N 0 3 0 0 0 0 4.8938 1.2248 -0.9786 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03862769 > 14.8641 > 0.00010476 > 1 > ZINC03862769-1355 $$$$ ZINC03862774 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.2548 -6.2148 -1.8050 C 0 0 0 0 0 0 1.6456 -4.7458 -1.7395 C 0 0 0 0 0 0 2.8228 -4.4266 -1.6025 O 0 0 0 0 0 0 0.6526 -3.8547 -1.8357 N 0 0 0 0 0 0 0.8312 -2.4069 -1.7970 C 0 0 0 0 0 0 0.9824 -1.8898 -0.3575 C 0 0 0 0 0 0 1.0491 -0.3764 -0.3074 C 0 0 0 0 0 0 -0.1436 0.3777 -0.2559 C 0 0 0 0 0 0 -0.0888 1.7840 -0.2165 C 0 0 0 0 0 0 1.1582 2.4355 -0.2156 C 0 0 0 0 0 0 2.3530 1.6909 -0.2697 C 0 0 0 0 0 0 2.2981 0.2827 -0.3179 C 0 0 0 0 0 0 1.2234 4.2256 -0.1507 S 0 0 0 0 0 0 2.5229 4.6519 -0.6994 O 0 0 0 0 0 0 -0.0182 4.7606 -0.7239 O 0 0 0 0 0 0 1.2717 4.5512 1.5459 N 0 0 2 0 0 0 2.5526 4.6962 2.2397 C 0 0 0 0 0 0 2.3027 4.2336 3.6791 C 0 0 0 0 0 0 0.7919 4.3645 3.8525 C 0 0 0 0 0 0 0.2499 4.0151 2.4620 C 0 0 1 0 0 0 0.2533 2.9295 2.3696 H 0 0 0 0 0 0 -1.2020 4.4724 2.2640 C 0 0 0 0 0 0 -1.5268 5.6030 2.6891 O 0 0 0 0 0 0 0.5747 -6.4660 -0.9914 H 0 0 0 0 0 0 0.7703 -6.4399 -2.7548 H 0 0 0 0 0 0 2.1398 -6.8455 -1.7160 H 0 0 0 0 0 0 -0.2883 -4.1986 -1.9471 H 0 0 0 0 0 0 -0.0376 -1.9440 -2.2663 H 0 0 0 0 0 0 1.6973 -2.1164 -2.3953 H 0 0 0 0 0 0 1.8819 -2.3041 0.1007 H 0 0 0 0 0 0 0.1444 -2.2230 0.2561 H 0 0 0 0 0 0 -1.1085 -0.1079 -0.2395 H 0 0 0 0 0 0 -0.9948 2.3748 -0.1646 H 0 0 0 0 0 0 3.2998 2.2099 -0.2746 H 0 0 0 0 0 0 3.2155 -0.2866 -0.3616 H 0 0 0 0 0 0 3.3289 4.1043 1.7542 H 0 0 0 0 0 0 2.8484 5.7450 2.1989 H 0 0 0 0 0 0 2.5932 3.1880 3.7857 H 0 0 0 0 0 0 2.8604 4.8168 4.4117 H 0 0 0 0 0 0 0.3906 3.7099 4.6254 H 0 0 0 0 0 0 0.5344 5.3914 4.1175 H 0 0 0 0 0 0 -1.9792 3.6281 1.7659 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03862774 > 20_S_16_22_19_21 > -21.9172 > 0.000102036 > 1 > 16_R_13_20_17 > 20_S_16_22_19_21 > 16_R_13_20_17 > 20_S_16_22_19_21 > ZINC03862774-1356 $$$$ ZINC03862873 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 2.8315 0.6277 0.4588 C 0 0 0 0 0 0 1.8391 0.5625 -0.5543 O 0 0 0 0 0 0 0.7625 1.3783 -0.3228 C 0 0 0 0 0 0 -0.4079 0.7559 0.1681 C 0 0 0 0 0 0 -1.5946 1.4922 0.3539 C 0 0 0 0 0 0 -1.5926 2.8732 0.0905 C 0 0 0 0 0 0 -0.4176 3.5109 -0.3235 C 0 0 0 0 0 0 0.7493 2.7755 -0.6134 C 0 0 0 0 0 0 1.8660 3.5215 -1.3001 C 0 0 0 0 0 0 3.0437 3.1136 -1.2384 O 0 0 0 0 0 0 -3.1082 3.8273 0.1773 S 0 0 0 0 0 0 -4.2032 2.9219 0.5588 O 0 0 0 0 0 0 -2.8571 5.0515 0.9501 O 0 0 0 0 0 0 -3.3883 4.3098 -1.4727 N 0 0 0 0 0 0 -4.0788 3.3762 -2.3834 C 0 0 0 0 0 0 -5.5981 3.4878 -2.1992 C 0 0 0 0 0 0 -5.9585 4.8130 -2.5153 O 0 0 0 0 0 0 -2.5320 5.3553 -2.0844 C 0 0 0 0 0 0 -1.4997 4.8074 -3.0984 C 0 0 0 0 0 0 -0.4459 5.7288 -3.2526 O 0 0 0 0 0 0 2.5726 -0.0376 1.2822 H 0 0 0 0 0 0 3.7889 0.3066 0.0494 H 0 0 0 0 0 0 2.9645 1.6319 0.8640 H 0 0 0 0 0 0 -0.3980 -0.3059 0.3622 H 0 0 0 0 0 0 -2.5016 1.0059 0.6794 H 0 0 0 0 0 0 -0.4299 4.5741 -0.5054 H 0 0 0 0 0 0 -3.8320 3.5772 -3.4252 H 0 0 0 0 0 0 -3.7463 2.3583 -2.1730 H 0 0 0 0 0 0 -6.1191 2.8003 -2.8663 H 0 0 0 0 0 0 -5.9153 3.2520 -1.1840 H 0 0 0 0 0 0 -5.3766 5.3603 -2.0016 H 0 0 0 0 0 0 -3.1641 6.0913 -2.5811 H 0 0 0 0 0 0 -2.0241 5.9068 -1.2923 H 0 0 0 0 0 0 -1.0835 3.8447 -2.8065 H 0 0 0 0 0 0 -1.9606 4.6599 -4.0746 H 0 0 0 0 0 0 0.3378 5.3682 -2.7927 H 0 0 0 0 0 0 1.5479 4.5611 -1.9296 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862873 > -18.1866 > 9.69879e-05 > 1 > ZINC03862873-1357 $$$$ ZINC03862877 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.5128 -3.4597 -4.6030 C 0 0 0 0 0 0 4.7855 -2.0983 -4.8235 C 0 0 0 0 0 0 4.8087 -1.1971 -3.7425 C 0 0 0 0 0 0 4.5682 -1.6476 -2.4203 C 0 0 0 0 0 0 4.2798 -3.0249 -2.2081 C 0 0 0 0 0 0 4.2584 -3.9200 -3.2982 C 0 0 0 0 0 0 4.0126 -3.5491 -0.8743 C 0 0 0 0 0 0 3.8028 -3.9462 0.1908 N 0 0 0 0 0 0 4.5606 -0.7459 -1.3098 N 0 0 0 0 0 0 5.2813 0.3753 -1.1466 C 0 0 0 0 0 0 6.0636 0.8415 -1.9722 O 0 0 0 0 0 0 5.1313 1.1270 0.1719 C 0 0 0 0 0 0 5.6916 3.4942 0.7137 C 0 0 0 0 0 0 6.7747 4.5734 0.5575 C 0 0 0 0 0 0 8.0939 4.1823 1.2574 C 0 0 0 0 0 0 8.5335 2.7817 0.7809 C 0 0 0 0 0 0 7.4143 1.7413 0.9402 C 0 0 0 0 0 0 9.1816 5.2073 0.9210 C 0 0 0 0 0 0 9.4971 5.3958 -0.2446 O 0 0 0 0 0 0 9.7618 5.8741 1.9087 N 0 0 0 0 0 0 4.4947 -4.1501 -5.4354 H 0 0 0 0 0 0 4.9737 -1.7430 -5.8272 H 0 0 0 0 0 0 5.0061 -0.1572 -3.9575 H 0 0 0 0 0 0 4.0454 -4.9684 -3.1383 H 0 0 0 0 0 0 4.0087 -1.0539 -0.5208 H 0 0 0 0 0 0 4.1334 1.5685 0.1835 H 0 0 0 0 0 0 5.1940 0.4448 1.0216 H 0 0 0 0 0 0 4.8095 3.7935 0.1446 H 0 0 0 0 0 0 5.3837 3.4166 1.7581 H 0 0 0 0 0 0 6.4110 5.5212 0.9594 H 0 0 0 0 0 0 6.9516 4.7534 -0.5057 H 0 0 0 0 0 0 7.9364 4.1625 2.3372 H 0 0 0 0 0 0 9.4159 2.4618 1.3385 H 0 0 0 0 0 0 8.8443 2.8191 -0.2662 H 0 0 0 0 0 0 7.2003 1.5797 1.9984 H 0 0 0 0 0 0 7.7550 0.7855 0.5372 H 0 0 0 0 0 0 9.5200 5.7360 2.8764 H 0 0 0 0 0 0 10.4757 6.5424 1.6527 H 0 0 0 0 0 0 6.1802 2.1761 0.2353 N 0 3 0 0 0 0 6.4359 2.2700 -0.7475 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 3 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 26 1 0 0 0 12 27 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 39 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 18 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03862877 > -8.98237 > 7.5191e-05 > 1 > ZINC03862877-1358 $$$$ ZINC03862901 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.6646 3.3153 0.2811 C 0 0 0 0 0 0 -2.9834 3.7710 0.4733 C 0 0 0 0 0 0 -4.0661 2.9085 0.2203 C 0 0 0 0 0 0 -3.8406 1.5949 -0.2308 C 0 0 0 0 0 0 -2.5209 1.1390 -0.4236 C 0 0 0 0 0 0 -1.4237 1.9956 -0.1779 C 0 0 0 0 0 0 -0.1207 1.4577 -0.3656 N 0 0 0 0 0 0 1.0328 2.1166 -0.5693 C 0 0 0 0 0 0 1.1476 3.3382 -0.6754 O 0 0 0 0 0 0 2.3077 1.2885 -0.7089 C 0 0 0 0 0 0 4.3075 2.0420 -2.0058 C 0 0 0 0 0 0 5.3752 3.1489 -2.0773 C 0 0 0 0 0 0 6.1213 3.1452 -0.8667 O 0 0 0 0 0 0 5.3294 3.4345 0.2785 C 0 0 0 0 0 0 4.2650 2.3336 0.4311 C 0 0 0 0 0 0 -5.7476 3.4796 0.4741 S 0 0 0 0 0 0 -5.7207 4.9115 0.8088 O 0 0 0 0 0 0 -6.5729 3.0017 -0.6455 O 0 0 0 0 0 0 -6.2930 2.6278 1.8667 N 0 0 0 0 0 0 -5.5787 2.4445 3.0439 C 0 0 0 0 0 0 -4.3762 2.6368 3.1379 O 0 0 0 0 0 0 -6.2693 2.0201 4.0919 N 0 0 0 0 0 0 -0.8601 3.9971 0.5108 H 0 0 0 0 0 0 -3.1717 4.7724 0.8332 H 0 0 0 0 0 0 -4.6849 0.9485 -0.4224 H 0 0 0 0 0 0 -2.3690 0.1256 -0.7658 H 0 0 0 0 0 0 -0.0825 0.4494 -0.3818 H 0 0 0 0 0 0 2.4147 0.6105 0.1398 H 0 0 0 0 0 0 2.2219 0.6742 -1.6069 H 0 0 0 0 0 0 4.7890 1.0629 -1.9686 H 0 0 0 0 0 0 3.6962 2.0651 -2.9098 H 0 0 0 0 0 0 4.9214 4.1281 -2.2411 H 0 0 0 0 0 0 6.0521 2.9682 -2.9133 H 0 0 0 0 0 0 4.8709 4.4209 0.1861 H 0 0 0 0 0 0 5.9729 3.4635 1.1587 H 0 0 0 0 0 0 3.6208 2.5614 1.2824 H 0 0 0 0 0 0 4.7486 1.3778 0.6414 H 0 0 0 0 0 0 -7.3009 2.5293 1.8258 H 0 0 0 0 0 0 -7.2610 1.8558 4.0771 H 0 0 0 0 0 0 -5.7422 1.9035 4.9439 H 0 0 0 0 0 0 3.4529 2.2281 -0.8070 N 0 3 0 0 0 0 2.9545 3.1139 -0.9112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03862901 > -33.5353 > 0.000114952 > 1 > ZINC03862901-1359 $$$$ ZINC03862906 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.6500 3.8009 -0.0226 C 0 0 0 0 0 0 -3.0480 3.9676 0.0331 C 0 0 0 0 0 0 -3.8838 2.8373 0.1131 C 0 0 0 0 0 0 -3.3372 1.5402 0.1079 C 0 0 0 0 0 0 -1.9395 1.3757 0.0548 C 0 0 0 0 0 0 -1.0901 2.5003 -0.0108 C 0 0 0 0 0 0 0.3015 2.2442 -0.0280 N 0 0 0 0 0 0 1.3323 3.0108 -0.4040 C 0 0 0 0 0 0 1.2385 4.1854 -0.7646 O 0 0 0 0 0 0 2.7119 2.3517 -0.3170 C 0 0 0 0 0 0 2.9036 1.1609 -1.2898 C 0 0 0 0 0 0 2.2182 -0.1355 -0.8461 C 0 0 0 0 0 0 1.4651 -0.1006 0.1548 O 0 0 0 0 0 0 -5.6593 3.0532 0.2345 S 0 0 0 0 0 0 -6.0128 4.3731 -0.3096 O 0 0 0 0 0 0 -6.3195 1.8387 -0.2666 O 0 0 0 0 0 0 -5.9502 3.1176 1.9389 N 0 0 0 0 0 0 -5.8648 1.8749 2.7283 C 0 0 0 0 0 0 -4.5440 1.8011 3.5182 C 0 0 0 0 0 0 -4.3732 2.9818 4.2919 O 0 0 0 0 0 0 -4.2729 4.1365 3.4692 C 0 0 0 0 0 0 -5.5825 4.3352 2.6838 C 0 0 0 0 0 0 -1.0216 4.6777 -0.0654 H 0 0 0 0 0 0 -3.4813 4.9564 0.0254 H 0 0 0 0 0 0 -3.9878 0.6798 0.1549 H 0 0 0 0 0 0 -1.5108 0.3810 0.0610 H 0 0 0 0 0 0 0.6059 1.2679 0.1452 H 0 0 0 0 0 0 3.4642 3.1095 -0.5324 H 0 0 0 0 0 0 2.8895 2.0340 0.7113 H 0 0 0 0 0 0 2.5388 1.4164 -2.2845 H 0 0 0 0 0 0 3.9658 0.9445 -1.3953 H 0 0 0 0 0 0 -6.7033 1.8524 3.4244 H 0 0 0 0 0 0 -5.9765 1.0021 2.0841 H 0 0 0 0 0 0 -3.6892 1.6615 2.8562 H 0 0 0 0 0 0 -4.5600 0.9412 4.1882 H 0 0 0 0 0 0 -3.4155 4.0476 2.8016 H 0 0 0 0 0 0 -4.0847 5.0036 4.1026 H 0 0 0 0 0 0 -5.5008 5.1882 2.0094 H 0 0 0 0 0 0 -6.3889 4.5688 3.3790 H 0 0 0 0 0 0 2.4406 -1.1451 -1.5405 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03862906 > -57.2978 > 7.29741e-05 > 1 > ZINC03862906-1360 $$$$ ZINC03862988 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -2.0049 -3.8754 6.3826 C 0 0 0 0 0 0 -2.1641 -3.5131 4.9025 C 0 0 0 0 0 0 -2.9868 -4.5757 4.1556 C 0 0 0 0 0 0 -2.8338 -2.2576 4.8638 O 0 0 0 0 0 0 -2.7587 -1.4716 3.7308 C 0 0 0 0 0 0 -2.0343 -1.8044 2.5592 C 0 0 0 0 0 0 -2.0217 -0.9311 1.4551 C 0 0 0 0 0 0 -2.7272 0.2884 1.4920 C 0 0 0 0 0 0 -3.4362 0.6310 2.6642 C 0 0 0 0 0 0 -3.4527 -0.2460 3.7662 C 0 0 0 0 0 0 -2.6736 1.2087 0.2706 C 0 0 1 0 0 0 -2.7793 0.5205 -0.5715 H 0 0 0 0 0 0 -3.8825 2.1774 0.1534 C 0 0 0 0 0 0 -4.1366 2.8278 -1.2172 C 0 0 0 0 0 0 -5.1484 3.5039 -1.3820 O 0 0 0 0 0 0 -3.2793 2.6617 -2.2180 N 0 0 0 0 0 0 -1.2894 1.9133 0.1862 C 0 0 0 0 0 0 -0.4390 1.3584 -0.9528 C 0 0 0 0 0 0 -0.9550 1.4094 -2.0923 O 0 0 0 0 0 0 -2.9737 -3.9504 6.8767 H 0 0 0 0 0 0 -1.4885 -4.8277 6.5029 H 0 0 0 0 0 0 -1.4246 -3.1141 6.9045 H 0 0 0 0 0 0 -1.1612 -3.4360 4.4815 H 0 0 0 0 0 0 -3.9824 -4.6737 4.5885 H 0 0 0 0 0 0 -3.1138 -4.3233 3.1033 H 0 0 0 0 0 0 -2.5023 -5.5508 4.2020 H 0 0 0 0 0 0 -1.4724 -2.7200 2.4725 H 0 0 0 0 0 0 -1.4490 -1.1877 0.5734 H 0 0 0 0 0 0 -3.9686 1.5667 2.7340 H 0 0 0 0 0 0 -4.0005 0.0271 4.6552 H 0 0 0 0 0 0 -4.7950 1.6275 0.3853 H 0 0 0 0 0 0 -3.8026 2.9712 0.8957 H 0 0 0 0 0 0 -2.3887 2.1245 -2.1125 H 0 0 0 0 0 0 -3.4614 3.0972 -3.1012 H 0 0 0 0 0 0 -0.7400 1.8296 1.1242 H 0 0 0 0 0 0 -1.4044 2.9804 0.0011 H 0 0 0 0 0 0 0.6889 0.9041 -0.6770 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 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 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862988 > 11_S_8_17_13_12 > -44.8047 > 0.000149639 > 1 > 11_S_8_17_13_12 > 11_S_8_17_13_12 > ZINC03862988-1361 $$$$ ZINC03862989 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -3.5753 11.2471 1.4755 C 0 0 0 0 0 0 -3.7986 9.7319 1.5123 C 0 0 0 0 0 0 -5.2969 9.3928 1.5782 C 0 0 0 0 0 0 -3.2289 9.2113 0.3162 O 0 0 0 0 0 0 -2.9242 7.8676 0.2238 C 0 0 0 0 0 0 -3.0668 6.9294 1.2769 C 0 0 0 0 0 0 -2.7255 5.5769 1.0814 C 0 0 0 0 0 0 -2.2370 5.1343 -0.1643 C 0 0 0 0 0 0 -2.0860 6.0659 -1.2122 C 0 0 0 0 0 0 -2.4285 7.4175 -1.0160 C 0 0 0 0 0 0 -1.8613 3.6670 -0.3627 C 0 0 2 0 0 0 -2.2860 3.1374 0.4925 H 0 0 0 0 0 0 -0.3149 3.4884 -0.3503 C 0 0 0 0 0 0 0.2069 2.6971 0.8526 C 0 0 0 0 0 0 1.0069 3.1905 1.6437 O 0 0 0 0 0 0 -0.2177 1.4492 0.9845 N 0 0 0 0 0 0 -2.5557 3.0643 -1.6170 C 0 0 0 0 0 0 -2.5024 1.5349 -1.7121 C 0 0 0 0 0 0 -2.1116 0.8819 -0.7171 O 0 0 0 0 0 0 -4.0542 11.6948 0.6044 H 0 0 0 0 0 0 -3.9772 11.7279 2.3673 H 0 0 0 0 0 0 -2.5110 11.4782 1.4234 H 0 0 0 0 0 0 -3.2783 9.3522 2.3919 H 0 0 0 0 0 0 -5.4685 8.3170 1.5977 H 0 0 0 0 0 0 -5.7561 9.8141 2.4722 H 0 0 0 0 0 0 -5.8247 9.7894 0.7107 H 0 0 0 0 0 0 -3.4372 7.2137 2.2480 H 0 0 0 0 0 0 -2.8367 4.8753 1.8953 H 0 0 0 0 0 0 -1.7053 5.7439 -2.1701 H 0 0 0 0 0 0 -2.3098 8.1189 -1.8279 H 0 0 0 0 0 0 0.1905 4.4541 -0.3780 H 0 0 0 0 0 0 0.0120 2.9642 -1.2487 H 0 0 0 0 0 0 0.0852 0.8683 1.7406 H 0 0 0 0 0 0 -0.9481 1.1169 0.3087 H 0 0 0 0 0 0 -3.6122 3.3303 -1.6107 H 0 0 0 0 0 0 -2.1354 3.4772 -2.5329 H 0 0 0 0 0 0 -2.8491 1.0353 -2.8008 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 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 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862989 > 11_R_8_17_13_12 > -46.0002 > 0.000110026 > 1 > 11_R_8_17_13_12 > 11_R_8_17_13_12 > ZINC03862989-1362 $$$$ ZINC03863047 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.9013 3.1118 1.0440 C 0 0 0 0 0 0 2.5341 3.6270 -0.1042 C 0 0 0 0 0 0 3.0403 2.7502 -1.0944 C 0 0 0 0 0 0 2.8807 1.3579 -0.9224 C 0 0 0 0 0 0 2.2486 0.8441 0.2264 C 0 0 0 0 0 0 1.7598 1.7216 1.2130 C 0 0 0 0 0 0 2.1141 -0.5050 0.3717 O 0 0 0 0 0 0 3.6709 3.1961 -2.2886 N 0 0 0 0 0 0 4.2959 4.3602 -2.5292 C 0 0 0 0 0 0 4.4342 5.2687 -1.7072 O 0 0 0 0 0 0 4.8873 4.5412 -3.9237 C 0 0 0 0 0 0 6.3857 4.9420 -3.9174 C 0 0 1 0 0 0 6.9979 4.1196 -3.5443 H 0 0 0 0 0 0 6.8485 5.2517 -5.3412 C 0 0 0 0 0 0 7.3898 6.3670 -5.5327 O 0 0 0 0 0 0 7.5150 6.0507 -1.9759 C 0 0 0 0 0 0 7.4705 7.3412 -1.1548 C 0 0 1 0 0 0 6.4604 7.5149 -0.7794 H 0 0 0 0 0 0 8.4750 7.3621 0.0038 C 0 0 0 0 0 0 9.6047 8.2219 -0.5271 C 0 0 0 0 0 0 8.8516 9.2067 -1.4089 C 0 0 0 0 0 0 7.8487 8.4070 -2.0209 O 0 0 0 0 0 0 1.5183 3.7876 1.7946 H 0 0 0 0 0 0 2.6089 4.6990 -0.2104 H 0 0 0 0 0 0 3.2471 0.6667 -1.6677 H 0 0 0 0 0 0 1.2710 1.3423 2.0985 H 0 0 0 0 0 0 1.6646 -0.7651 1.1610 H 0 0 0 0 0 0 3.7001 2.5240 -3.0416 H 0 0 0 0 0 0 4.7628 3.6203 -4.4966 H 0 0 0 0 0 0 4.2986 5.2952 -4.4487 H 0 0 0 0 0 0 7.1737 5.2167 -1.3614 H 0 0 0 0 0 0 8.5319 5.8257 -2.3009 H 0 0 0 0 0 0 8.0235 7.8459 0.8712 H 0 0 0 0 0 0 8.8053 6.3697 0.3131 H 0 0 0 0 0 0 10.1831 8.7091 0.2586 H 0 0 0 0 0 0 10.2865 7.6240 -1.1340 H 0 0 0 0 0 0 8.3784 9.9838 -0.8063 H 0 0 0 0 0 0 9.4908 9.6879 -2.1500 H 0 0 0 0 0 0 6.6433 4.3789 -6.2016 O 0 5 0 0 0 0 6.6543 6.1791 -3.1683 N 0 3 0 0 0 0 5.7868 6.6516 -2.9769 H 0 0 0 0 0 0 7.1357 6.6807 -3.9328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 40 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03863047 > 12_S_40_14_11_13 > 17_R_22_16_19_18 > -95.6364 > 0.000139563 > 1 > 12_S_40_14_11_13 > 17_R_22_16_19_18 > 12_S_40_14_11_13 > 17_R_22_16_19_18 > ZINC03863047-1363 $$$$ ZINC03863048 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.1105 2.1596 1.9542 C 0 0 0 0 0 0 1.9355 1.4974 1.5493 C 0 0 0 0 0 0 1.3056 1.8364 0.3324 C 0 0 0 0 0 0 1.8846 2.8373 -0.4876 C 0 0 0 0 0 0 3.0608 3.4992 -0.0797 C 0 0 0 0 0 0 3.6713 3.1620 1.1415 C 0 0 0 0 0 0 3.6189 4.4664 -0.8629 O 0 0 0 0 0 0 0.1303 1.1136 -0.0150 N 0 0 0 0 0 0 -0.8427 1.4427 -0.8806 C 0 0 0 0 0 0 -0.8746 2.4762 -1.5505 O 0 0 0 0 0 0 -1.9946 0.4546 -1.0205 C 0 0 0 0 0 0 -3.3837 1.1241 -0.8963 C 0 0 2 0 0 0 -3.5202 1.5215 0.1110 H 0 0 0 0 0 0 -4.4532 0.0743 -1.1887 C 0 0 0 0 0 0 -5.0598 0.1728 -2.2841 O 0 0 0 0 0 0 -4.3474 3.3632 -1.4666 C 0 0 0 0 0 0 -4.9805 4.0442 -2.6789 C 0 0 1 0 0 0 -5.6585 3.3625 -3.1982 H 0 0 0 0 0 0 -5.6941 5.3592 -2.3702 C 0 0 0 0 0 0 -5.5298 6.1707 -3.6496 C 0 0 0 0 0 0 -4.5339 5.3630 -4.4860 C 0 0 0 0 0 0 -3.9527 4.4501 -3.5652 O 0 0 0 0 0 0 3.5842 1.8993 2.8895 H 0 0 0 0 0 0 1.5217 0.7311 2.1892 H 0 0 0 0 0 0 1.4429 3.1000 -1.4360 H 0 0 0 0 0 0 4.5733 3.6699 1.4520 H 0 0 0 0 0 0 3.1434 4.6291 -1.6629 H 0 0 0 0 0 0 -0.0223 0.2597 0.5011 H 0 0 0 0 0 0 -1.8991 -0.0488 -1.9842 H 0 0 0 0 0 0 -1.9066 -0.3289 -0.2654 H 0 0 0 0 0 0 -5.1327 3.0802 -0.7635 H 0 0 0 0 0 0 -3.6572 4.0284 -0.9465 H 0 0 0 0 0 0 -6.7385 5.2077 -2.0946 H 0 0 0 0 0 0 -5.2024 5.8774 -1.5458 H 0 0 0 0 0 0 -6.4742 6.2954 -4.1811 H 0 0 0 0 0 0 -5.1400 7.1644 -3.4251 H 0 0 0 0 0 0 -5.0511 4.8057 -5.2690 H 0 0 0 0 0 0 -3.7763 5.9888 -4.9591 H 0 0 0 0 0 0 -4.6352 -0.7919 -0.3183 O 0 5 0 0 0 0 -3.6238 2.1582 -1.9131 N 0 3 0 0 0 0 -4.2583 1.5678 -2.4759 H 0 0 0 0 0 0 -2.7813 2.3806 -2.4240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 40 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03863048 > 12_R_40_14_11_13 > 17_R_22_16_19_18 > -98.011 > 7.24962e-05 > 1 > 12_R_40_14_11_13 > 17_R_22_16_19_18 > 12_R_40_14_11_13 > 17_R_22_16_19_18 > ZINC03863048-1364 $$$$ ZINC03863055 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.9678 -0.3411 -1.5685 C 0 0 0 0 0 0 7.2453 -0.9420 -1.5683 C 0 0 0 0 0 0 7.8909 -1.2670 -2.7824 C 0 0 0 0 0 0 7.2247 -0.9952 -3.9975 C 0 0 0 0 0 0 5.9482 -0.3951 -4.0010 C 0 0 0 0 0 0 5.3114 -0.0592 -2.7871 C 0 0 0 0 0 0 3.9690 0.6696 -2.8162 C 0 0 0 0 0 0 3.0347 0.3798 -1.7367 N 0 0 0 0 0 0 2.5480 -0.8015 -1.3525 C 0 0 0 0 0 0 2.7566 -1.8439 -1.9756 O 0 0 0 0 0 0 1.7207 -0.8102 -0.0463 C 0 0 2 0 0 0 2.2541 -0.1733 0.6612 H 0 0 0 0 0 0 1.6848 -2.2346 0.5639 C 0 0 0 0 0 0 0.8889 -2.2895 1.8756 C 0 0 0 0 0 0 -0.5443 -1.7918 1.6551 C 0 0 0 0 0 0 -0.5413 -0.3619 1.0950 C 0 0 0 0 0 0 0.2750 -0.2368 -0.2131 C 0 0 1 0 0 0 -0.2286 -0.8055 -0.9953 H 0 0 0 0 0 0 0.2372 1.2426 -0.6467 C 0 0 0 0 0 0 1.2549 1.9478 -0.4512 O 0 0 0 0 0 0 9.2678 -1.8820 -2.7846 C 0 0 0 0 0 0 9.8107 -2.1468 -3.8827 O 0 0 0 0 0 0 5.4982 -0.0871 -0.6302 H 0 0 0 0 0 0 7.7496 -1.1520 -0.6363 H 0 0 0 0 0 0 7.7137 -1.2462 -4.9275 H 0 0 0 0 0 0 5.4656 -0.1853 -4.9429 H 0 0 0 0 0 0 3.4622 0.4485 -3.7561 H 0 0 0 0 0 0 4.1621 1.7421 -2.8128 H 0 0 0 0 0 0 2.6012 1.1709 -1.2400 H 0 0 0 0 0 0 1.2405 -2.9281 -0.1518 H 0 0 0 0 0 0 2.7033 -2.5867 0.7348 H 0 0 0 0 0 0 0.8766 -3.3097 2.2591 H 0 0 0 0 0 0 1.3829 -1.6757 2.6298 H 0 0 0 0 0 0 -1.0635 -2.4535 0.9608 H 0 0 0 0 0 0 -1.1004 -1.8214 2.5921 H 0 0 0 0 0 0 -0.1301 0.3212 1.8401 H 0 0 0 0 0 0 -1.5660 -0.0321 0.9171 H 0 0 0 0 0 0 -0.8341 1.6568 -1.1369 O 0 5 0 0 0 0 9.8382 -2.1001 -1.6907 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 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 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 M CHG 2 38 -1 39 -1 M END > ZINC03863055 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > -1.51752 > 9.61289e-05 > 1 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > 11_R_9_17_13_12 > 17_R_19_11_16_18 > ZINC03863055-1365 $$$$ ZINC03863070 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1955 0.1058 -4.8025 C 0 0 0 0 0 0 -2.8711 0.3706 -6.0100 C 0 0 0 0 0 0 -2.1314 0.7144 -7.1576 C 0 0 0 0 0 0 -0.7275 0.8020 -7.1078 C 0 0 0 0 0 0 -0.0537 0.5405 -5.8977 C 0 0 0 0 0 0 -0.7890 0.1954 -4.7383 C 0 0 0 0 0 0 -0.1836 -0.1179 -3.4992 N 0 0 0 0 0 0 0.9540 0.3345 -2.9552 C 0 0 0 0 0 0 1.7684 1.0273 -3.5715 O 0 0 0 0 0 0 1.2609 -0.1553 -1.5142 C 0 0 1 0 0 0 1.1779 -1.2418 -1.5692 H 0 0 0 0 0 0 2.7152 0.1549 -1.0681 C 0 0 0 0 0 0 2.9294 1.6358 -0.6886 C 0 0 0 0 0 0 1.9179 2.1048 0.3689 C 0 0 0 0 0 0 0.4703 1.8243 -0.0704 C 0 0 0 0 0 0 0.2730 0.3255 -0.3985 C 0 0 1 0 0 0 0.5131 -0.2345 0.5047 H 0 0 0 0 0 0 -1.2073 -0.0310 -0.6556 C 0 0 0 0 0 0 -1.4368 -1.0387 -1.3641 O 0 0 0 0 0 0 -2.9757 1.0071 -8.7099 S 0 0 0 0 0 0 -4.4084 1.2060 -8.4540 O 0 0 0 0 0 0 -2.2096 1.9563 -9.5287 O 0 0 0 0 0 0 -2.8515 -0.5019 -9.4800 N 0 0 0 0 0 0 -2.7556 -0.1603 -3.9141 H 0 0 0 0 0 0 -3.9480 0.3084 -6.0560 H 0 0 0 0 0 0 -0.1762 1.0626 -7.9989 H 0 0 0 0 0 0 1.0244 0.5984 -5.8715 H 0 0 0 0 0 0 -0.7790 -0.5851 -2.7924 H 0 0 0 0 0 0 2.9598 -0.4720 -0.2107 H 0 0 0 0 0 0 3.4179 -0.1283 -1.8528 H 0 0 0 0 0 0 3.9449 1.7797 -0.3202 H 0 0 0 0 0 0 2.8383 2.2643 -1.5749 H 0 0 0 0 0 0 2.0455 3.1703 0.5605 H 0 0 0 0 0 0 2.1126 1.5947 1.3128 H 0 0 0 0 0 0 0.2130 2.4282 -0.9414 H 0 0 0 0 0 0 -0.2124 2.1314 0.7234 H 0 0 0 0 0 0 -3.4433 -1.1639 -8.9837 H 0 0 0 0 0 0 -3.1597 -0.3894 -10.4418 H 0 0 0 0 0 0 -2.0904 0.7061 -0.1738 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03863070 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > -47.0909 > 0.000101693 > 1 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > ZINC03863070-1366 $$$$ ZINC03863077 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.3944 -1.2679 -4.4152 C 0 0 0 0 0 0 3.5638 -1.4340 -3.6396 C 0 0 0 0 0 0 3.4952 -1.3644 -2.2313 C 0 0 0 0 0 0 2.2443 -1.2049 -1.6133 C 0 0 0 0 0 0 1.0955 -0.9569 -2.3751 C 0 0 0 0 0 0 1.1613 -0.9965 -3.7820 C 0 0 0 0 0 0 -0.4217 -0.4299 -1.5652 S 0 0 0 0 0 0 -1.3298 -1.5848 -1.4857 O 0 0 0 0 0 0 -0.8712 0.8094 -2.2154 O 0 0 0 0 0 0 0.0364 0.0040 0.0606 N 0 0 0 0 0 0 1.0236 1.0975 0.2559 C 0 0 0 0 0 0 2.1940 0.7527 1.2155 C 0 0 0 0 0 0 3.3985 1.3170 0.7556 O 0 0 0 0 0 0 -0.2959 -0.8838 1.1930 C 0 0 0 0 0 0 -1.8112 -0.8809 1.4645 C 0 0 0 0 0 0 -2.3952 -2.0510 0.9422 O 0 0 0 0 0 0 4.7273 -1.3668 -1.3785 C 0 0 0 0 0 0 4.6218 -0.9092 -0.2138 O 0 0 0 0 0 0 2.4578 -1.2981 -5.4925 H 0 0 0 0 0 0 4.5281 -1.5746 -4.1087 H 0 0 0 0 0 0 2.1964 -1.2079 -0.5431 H 0 0 0 0 0 0 0.2721 -0.7952 -4.3601 H 0 0 0 0 0 0 1.4248 1.3754 -0.7206 H 0 0 0 0 0 0 0.5040 1.9879 0.6095 H 0 0 0 0 0 0 1.9854 1.1409 2.2125 H 0 0 0 0 0 0 2.3663 -0.3160 1.3366 H 0 0 0 0 0 0 3.9308 0.5898 0.3845 H 0 0 0 0 0 0 0.0907 -1.8880 1.0088 H 0 0 0 0 0 0 0.1855 -0.5323 2.1039 H 0 0 0 0 0 0 -1.9979 -0.8708 2.5390 H 0 0 0 0 0 0 -2.2972 0.0042 1.0504 H 0 0 0 0 0 0 -2.1760 -2.0649 0.0091 H 0 0 0 0 0 0 5.8018 -1.7724 -1.8671 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863077 > -32.8044 > 5.65546e-05 > 1 > ZINC03863077-1367 $$$$ ZINC03863081 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.6951 -0.5205 2.0502 C 0 0 0 0 0 0 -6.7758 -1.3827 1.7763 C 0 0 0 0 0 0 -6.5608 -2.7715 1.7023 C 0 0 0 0 0 0 -5.2774 -3.3092 1.9170 C 0 0 0 0 0 0 -4.1960 -2.4477 2.1912 C 0 0 0 0 0 0 -4.4005 -1.0505 2.2515 C 0 0 0 0 0 0 -3.2321 -0.1226 2.5160 C 0 0 0 0 0 0 -2.5526 0.3072 1.2047 C 0 0 0 0 0 0 -0.6740 1.6251 0.2296 C 0 0 1 0 0 0 -0.4119 0.7652 -0.3899 H 0 0 0 0 0 0 -1.3239 2.7526 -0.5994 C 0 0 0 0 0 0 -0.2808 3.8635 -0.5304 C 0 0 0 0 0 0 -0.4165 4.9516 -1.0666 O 0 0 0 0 0 0 0.7470 3.4943 0.2222 N 0 0 0 0 0 0 0.6006 2.2783 0.7235 C 0 0 0 0 0 0 1.2943 1.7463 1.5794 O 0 0 0 0 0 0 -7.9397 -3.8509 1.3322 S 0 0 0 0 0 0 -8.5081 -3.4713 0.0335 O 0 0 0 0 0 0 -7.5358 -5.2320 1.6227 O 0 0 0 0 0 0 -9.0828 -3.4286 2.5155 N 0 0 0 0 0 0 -5.8780 0.5437 2.1011 H 0 0 0 0 0 0 -7.7724 -0.9958 1.6133 H 0 0 0 0 0 0 -5.1321 -4.3794 1.8629 H 0 0 0 0 0 0 -3.2167 -2.8763 2.3517 H 0 0 0 0 0 0 -2.5238 -0.6324 3.1720 H 0 0 0 0 0 0 -3.5950 0.7454 3.0696 H 0 0 0 0 0 0 -3.2799 0.8038 0.5595 H 0 0 0 0 0 0 -2.2063 -0.5771 0.6660 H 0 0 0 0 0 0 -2.2724 3.1086 -0.1956 H 0 0 0 0 0 0 -1.4774 2.4609 -1.6398 H 0 0 0 0 0 0 1.5298 4.1039 0.4153 H 0 0 0 0 0 0 -8.8276 -3.8808 3.3907 H 0 0 0 0 0 0 -9.9940 -3.7604 2.2040 H 0 0 0 0 0 0 -1.4094 1.2135 1.4454 N 0 3 0 0 0 0 -0.7139 0.7407 2.0153 H 0 0 0 0 0 0 -1.6992 2.0347 1.9574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03863081 > 9_S_34_15_11_10 > -41.8696 > 0.000128576 > 1 > 9_S_34_15_11_10 > 9_S_34_15_11_10 > ZINC03863081-1368 $$$$ ZINC03863082 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.3763 5.7858 1.0443 C 0 0 0 0 0 0 -0.5010 4.7405 0.1069 C 0 0 0 0 0 0 -1.0283 3.4994 0.5117 C 0 0 0 0 0 0 -1.4156 3.2887 1.8481 C 0 0 0 0 0 0 -1.2914 4.3333 2.7861 C 0 0 0 0 0 0 -0.7778 5.5873 2.3848 C 0 0 0 0 0 0 -0.6724 6.7202 3.3855 C 0 0 0 0 0 0 -1.9605 7.5603 3.4157 C 0 0 0 0 0 0 -3.1002 9.4893 4.5094 C 0 0 2 0 0 0 -3.9849 8.8659 4.6532 H 0 0 0 0 0 0 -3.3158 10.5452 3.4051 C 0 0 0 0 0 0 -3.2938 11.8558 4.1852 C 0 0 0 0 0 0 -3.4290 12.9525 3.6670 O 0 0 0 0 0 0 -3.0625 11.6308 5.4717 N 0 0 0 0 0 0 -2.9003 10.3457 5.7431 C 0 0 0 0 0 0 -2.5096 9.8589 6.7954 O 0 0 0 0 0 0 -1.2116 2.1698 -0.6723 S 0 0 0 0 0 0 -0.4448 2.5148 -1.8757 O 0 0 0 0 0 0 -2.6262 1.7859 -0.7440 O 0 0 0 0 0 0 -0.3860 0.8829 0.0676 N 0 0 0 0 0 0 0.0287 6.7330 0.7166 H 0 0 0 0 0 0 -0.2022 4.8820 -0.9227 H 0 0 0 0 0 0 -1.8120 2.3242 2.1349 H 0 0 0 0 0 0 -1.5958 4.1548 3.8079 H 0 0 0 0 0 0 -0.4608 6.2973 4.3696 H 0 0 0 0 0 0 0.1892 7.3374 3.1236 H 0 0 0 0 0 0 -2.1598 7.9634 2.4209 H 0 0 0 0 0 0 -2.8077 6.9205 3.6713 H 0 0 0 0 0 0 -2.5358 10.5540 2.6428 H 0 0 0 0 0 0 -4.2823 10.4311 2.9112 H 0 0 0 0 0 0 -2.9811 12.3751 6.1507 H 0 0 0 0 0 0 -0.6926 0.0178 -0.3743 H 0 0 0 0 0 0 0.6133 1.0122 -0.0749 H 0 0 0 0 0 0 -1.8740 8.6709 4.3878 N 0 3 0 0 0 0 -1.0877 9.2713 4.1834 H 0 0 0 0 0 0 -1.7247 8.2965 5.3204 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03863082 > 9_R_34_15_11_10 > -41.8715 > 9.1794e-05 > 1 > 9_R_34_15_11_10 > 9_R_34_15_11_10 > ZINC03863082-1369 $$$$ ZINC03863145 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.5016 4.3964 -3.1876 C 0 0 0 0 0 0 -3.4588 3.6413 -2.0037 C 0 0 0 0 0 0 -3.7400 2.2547 -2.0190 C 0 0 0 0 0 0 -4.1436 1.6651 -3.2398 C 0 0 0 0 0 0 -4.1920 2.4216 -4.4264 C 0 0 0 0 0 0 -3.8281 3.7817 -4.4150 C 0 0 0 0 0 0 -3.8160 4.4917 -5.6404 N 0 0 0 0 0 0 -2.9493 5.4450 -6.0156 C 0 0 0 0 0 0 -2.0561 5.8802 -5.2852 O 0 0 0 0 0 0 -3.2108 5.8445 -7.3781 C 0 0 0 0 0 0 -2.3760 6.6590 -8.0427 C 0 0 0 0 0 0 -2.6148 7.0864 -9.4983 C 0 0 0 0 0 0 -3.2603 6.2733 -10.1958 O 0 0 0 0 0 0 -3.5836 1.4927 -0.9040 N 0 0 0 0 0 0 -2.9067 0.1986 -0.9730 C 0 0 0 0 0 0 -1.4197 0.3674 -0.6125 C 0 0 0 0 0 0 -2.0486 2.2717 0.8605 C 0 0 0 0 0 0 -3.5167 2.0559 0.4425 C 0 0 0 0 0 0 0.1569 1.1529 1.1362 C 0 0 0 0 0 0 0.2502 1.0876 2.6679 C 0 0 0 0 0 0 -0.6188 0.0533 3.0994 O 0 0 0 0 0 0 -3.2561 5.4487 -3.1507 H 0 0 0 0 0 0 -3.1687 4.1611 -1.1059 H 0 0 0 0 0 0 -4.4163 0.6223 -3.2922 H 0 0 0 0 0 0 -4.4760 1.9419 -5.3523 H 0 0 0 0 0 0 -4.4204 4.1704 -6.3799 H 0 0 0 0 0 0 -4.0858 5.4930 -7.9069 H 0 0 0 0 0 0 -1.4884 7.0459 -7.5663 H 0 0 0 0 0 0 -2.9863 -0.2576 -1.9599 H 0 0 0 0 0 0 -3.3923 -0.4970 -0.2862 H 0 0 0 0 0 0 -0.9344 -0.6099 -0.6136 H 0 0 0 0 0 0 -0.9244 0.9690 -1.3777 H 0 0 0 0 0 0 -1.5995 3.0543 0.2469 H 0 0 0 0 0 0 -2.0165 2.6237 1.8922 H 0 0 0 0 0 0 -4.0845 2.9858 0.5087 H 0 0 0 0 0 0 -4.0084 1.3699 1.1346 H 0 0 0 0 0 0 0.7343 0.3195 0.7314 H 0 0 0 0 0 0 0.6116 2.0631 0.7405 H 0 0 0 0 0 0 1.2754 0.8824 2.9830 H 0 0 0 0 0 0 -0.0446 2.0316 3.1301 H 0 0 0 0 0 0 -0.4469 -0.1356 4.0175 H 0 0 0 0 0 0 -2.1843 8.2144 -9.8091 O 0 5 0 0 0 0 -1.2575 1.0192 0.7147 N 0 3 0 0 0 0 -1.6242 0.3713 1.4061 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 14 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 14 18 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 31 1 0 0 0 16 32 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 43 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC03863145 > -26.9504 > 7.38442e-05 > 1 > ZINC03863145-1370 $$$$ ZINC03863146 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.8732 4.6245 -3.5513 C 0 0 0 0 0 0 -2.0783 3.9939 -2.3104 C 0 0 0 0 0 0 -3.0832 3.0086 -2.1549 C 0 0 0 0 0 0 -3.8921 2.6866 -3.2681 C 0 0 0 0 0 0 -3.6857 3.3129 -4.5096 C 0 0 0 0 0 0 -2.6797 4.2845 -4.6575 C 0 0 0 0 0 0 -2.5193 4.8466 -5.9414 N 0 0 0 0 0 0 -2.0873 6.0587 -6.3063 C 0 0 0 0 0 0 -1.5313 6.8571 -5.5492 O 0 0 0 0 0 0 -2.2533 6.3955 -7.7924 C 0 0 0 0 0 0 -3.7300 6.5080 -8.2575 C 0 0 0 0 0 0 -4.5036 5.1846 -8.2491 C 0 0 0 0 0 0 -3.8569 4.1234 -8.0850 O 0 0 0 0 0 0 -3.2543 2.3597 -0.9739 N 0 0 0 0 0 0 -3.4800 0.9169 -0.9198 C 0 0 0 0 0 0 -2.1904 0.1999 -0.4855 C 0 0 0 0 0 0 -1.5258 2.2393 0.7695 C 0 0 0 0 0 0 -2.8322 2.9091 0.3107 C 0 0 0 0 0 0 -0.4733 0.0477 1.3019 C 0 0 0 0 0 0 -0.4534 0.1048 2.8368 C 0 0 0 0 0 0 -1.7761 -0.1408 3.2842 O 0 0 0 0 0 0 -1.0908 5.3625 -3.6494 H 0 0 0 0 0 0 -1.4298 4.2801 -1.4994 H 0 0 0 0 0 0 -4.6945 1.9690 -3.1948 H 0 0 0 0 0 0 -4.3121 3.0598 -5.3566 H 0 0 0 0 0 0 -3.0244 4.3856 -6.7212 H 0 0 0 0 0 0 -1.7462 7.3395 -7.9884 H 0 0 0 0 0 0 -1.7316 5.6427 -8.3844 H 0 0 0 0 0 0 -4.2669 7.2203 -7.6310 H 0 0 0 0 0 0 -3.7672 6.8979 -9.2735 H 0 0 0 0 0 0 -3.8015 0.5143 -1.8809 H 0 0 0 0 0 0 -4.2926 0.7089 -0.2214 H 0 0 0 0 0 0 -2.3909 -0.8673 -0.3781 H 0 0 0 0 0 0 -1.4347 0.3050 -1.2666 H 0 0 0 0 0 0 -0.7136 2.5184 0.0958 H 0 0 0 0 0 0 -1.2597 2.6121 1.7591 H 0 0 0 0 0 0 -2.7208 3.9938 0.2611 H 0 0 0 0 0 0 -3.6239 2.7345 1.0415 H 0 0 0 0 0 0 -0.5244 -1.0025 1.0080 H 0 0 0 0 0 0 0.4470 0.4445 0.8692 H 0 0 0 0 0 0 0.2319 -0.6430 3.2415 H 0 0 0 0 0 0 -0.1179 1.0780 3.1998 H 0 0 0 0 0 0 -1.7670 -0.2863 4.2258 H 0 0 0 0 0 0 -5.7427 5.2579 -8.3414 O 0 5 0 0 0 0 -1.6682 0.7583 0.7902 N 0 3 0 0 0 0 -2.3626 0.5515 1.5026 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 14 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 45 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 45 46 1 0 0 0 M CHG 2 44 -1 45 1 M END > ZINC03863146 > -46.1315 > 0.000117031 > 1 > ZINC03863146-1371 $$$$ ZINC03863148 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.3744 2.2826 1.2663 C 0 0 0 0 0 0 -2.5771 2.9161 1.6293 C 0 0 0 0 0 0 -3.3769 3.5645 0.6614 C 0 0 0 0 0 0 -2.9827 3.5176 -0.7128 C 0 0 0 0 0 0 -1.7591 2.9022 -1.0553 C 0 0 0 0 0 0 -0.9589 2.2864 -0.0768 C 0 0 0 0 0 0 0.1909 1.6952 -0.4254 N 0 0 0 0 0 0 -3.8065 4.1039 -1.8282 C 0 0 0 0 0 0 -5.0453 4.1947 -1.7153 O 0 0 0 0 0 0 -4.6189 4.2755 1.1369 C 0 0 0 0 0 0 -5.5012 3.6385 1.7137 O 0 0 0 0 0 0 -4.7094 5.6165 0.9429 N 0 0 0 0 0 0 -3.6105 6.5268 0.6262 C 0 0 0 0 0 0 -3.7867 7.2084 -0.7486 C 0 0 0 0 0 0 -6.3071 6.7098 -0.5192 C 0 0 0 0 0 0 -5.9880 6.3144 0.9303 C 0 0 0 0 0 0 -5.2856 7.2599 -2.7221 C 0 0 0 0 0 0 -6.4355 8.1257 -3.2457 C 0 0 0 0 0 0 -6.3735 9.3863 -2.5924 O 0 0 0 0 0 0 -0.7757 1.8045 2.0273 H 0 0 0 0 0 0 -2.8851 2.9157 2.6649 H 0 0 0 0 0 0 -1.4599 2.8977 -2.0944 H 0 0 0 0 0 0 0.3486 1.5210 -1.4077 H 0 0 0 0 0 0 0.5940 1.0109 0.1961 H 0 0 0 0 0 0 -3.5814 7.2881 1.4064 H 0 0 0 0 0 0 -2.6346 6.0410 0.6756 H 0 0 0 0 0 0 -3.1898 6.6695 -1.4785 H 0 0 0 0 0 0 -3.3161 8.1912 -0.7193 H 0 0 0 0 0 0 -6.6322 5.8224 -1.0598 H 0 0 0 0 0 0 -7.1747 7.3696 -0.5274 H 0 0 0 0 0 0 -6.8000 5.7040 1.3310 H 0 0 0 0 0 0 -5.9330 7.1957 1.5700 H 0 0 0 0 0 0 -4.3598 7.6107 -3.1813 H 0 0 0 0 0 0 -5.4039 6.2262 -3.0459 H 0 0 0 0 0 0 -6.3516 8.2495 -4.3270 H 0 0 0 0 0 0 -7.4011 7.6550 -3.0518 H 0 0 0 0 0 0 -6.9486 9.9906 -3.0488 H 0 0 0 0 0 0 -3.2234 4.6371 -2.7952 O 0 5 0 0 0 0 -5.1882 7.3888 -1.2459 N 0 3 0 0 0 0 -5.3860 8.3775 -1.1469 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 10 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 39 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 17 39 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 39 40 1 0 0 0 M CHG 2 38 -1 39 1 M END > ZINC03863148 > -53.8503 > 8.64349e-05 > 1 > ZINC03863148-1372 $$$$ ZINC03863150 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -0.1931 -2.0344 -4.2983 C 0 0 0 0 0 0 0.3087 -0.6624 -3.8157 C 0 0 0 0 0 0 -0.0606 0.4400 -4.8190 C 0 0 0 0 0 0 0.2932 -1.1272 -1.3454 C 0 0 0 0 0 0 0.0013 -0.3671 -0.0441 C 0 0 1 0 0 0 -1.0671 -0.4055 0.1814 H 0 0 0 0 0 0 0.7976 -0.8853 1.1621 C 0 0 0 0 0 0 0.2524 -0.2346 2.2971 O 0 0 0 0 0 0 0.7128 -0.5950 3.5440 C 0 0 0 0 0 0 1.8054 -1.4668 3.7737 C 0 0 0 0 0 0 2.2003 -1.7832 5.0887 C 0 0 0 0 0 0 1.5106 -1.2476 6.1964 C 0 0 0 0 0 0 0.4331 -0.3608 5.9653 C 0 0 0 0 0 0 0.0418 -0.0435 4.6517 C 0 0 0 0 0 0 1.9682 -1.6029 7.4956 N 0 0 0 0 0 0 1.2818 -1.5739 8.6466 C 0 0 0 0 0 0 0.1084 -1.2642 8.7765 O 0 0 0 0 0 0 1.9956 -1.9405 9.6956 N 0 0 0 0 0 0 0.3786 0.9754 -0.2939 O 0 0 0 0 0 0 0.1999 -2.2625 -5.2908 H 0 0 0 0 0 0 0.1276 -2.8451 -3.6432 H 0 0 0 0 0 0 -1.2814 -2.0701 -4.3692 H 0 0 0 0 0 0 1.3986 -0.6936 -3.7520 H 0 0 0 0 0 0 0.3255 1.4131 -4.5108 H 0 0 0 0 0 0 0.3623 0.2295 -5.8031 H 0 0 0 0 0 0 -1.1403 0.5340 -4.9462 H 0 0 0 0 0 0 1.3719 -1.2543 -1.4566 H 0 0 0 0 0 0 -0.1517 -2.1234 -1.3276 H 0 0 0 0 0 0 0.6655 -1.9647 1.2590 H 0 0 0 0 0 0 1.8638 -0.6771 1.0537 H 0 0 0 0 0 0 2.3625 -1.9081 2.9626 H 0 0 0 0 0 0 3.0344 -2.4528 5.2395 H 0 0 0 0 0 0 -0.1080 0.0912 6.7842 H 0 0 0 0 0 0 -0.7887 0.6301 4.4998 H 0 0 0 0 0 0 2.9024 -1.9687 7.5359 H 0 0 0 0 0 0 2.9661 -2.1924 9.6563 H 0 0 0 0 0 0 1.4969 -1.9314 10.5724 H 0 0 0 0 0 0 0.3861 1.4263 0.5489 H 0 0 0 0 0 0 -0.2261 -0.3294 -2.4763 N 0 3 0 0 0 0 -1.2349 -0.3365 -2.4720 H 0 0 0 0 0 0 0.0659 0.6091 -2.2086 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 39 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 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 1 39 1 M END > ZINC03863150 > 5_S_19_7_4_6 > -30.2823 > 7.57803e-05 > 1 > 5_S_19_7_4_6 > 5_S_19_7_4_6 > ZINC03863150-1373 $$$$ ZINC03863151 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -8.8246 9.7037 -0.3982 C 0 0 0 0 0 0 -7.4491 9.4161 0.2211 C 0 0 0 0 0 0 -7.2482 10.2273 1.5129 C 0 0 0 0 0 0 -5.9286 7.4909 0.7705 C 0 0 0 0 0 0 -5.8758 5.9761 0.5269 C 0 0 2 0 0 0 -6.4247 5.4490 1.3108 H 0 0 0 0 0 0 -4.4486 5.4173 0.4352 C 0 0 0 0 0 0 -4.5844 4.0066 0.4150 O 0 0 0 0 0 0 -3.4539 3.2404 0.2370 C 0 0 0 0 0 0 -3.6436 1.8521 0.1033 C 0 0 0 0 0 0 -2.5506 0.9886 -0.0938 C 0 0 0 0 0 0 -1.2353 1.5043 -0.1662 C 0 0 0 0 0 0 -1.0396 2.8923 -0.0087 C 0 0 0 0 0 0 -2.1355 3.7561 0.1864 C 0 0 0 0 0 0 -0.0832 0.6908 -0.3519 N 0 0 0 0 0 0 -0.0160 -0.5288 -0.9041 C 0 0 0 0 0 0 -0.9483 -1.1533 -1.3843 O 0 0 0 0 0 0 1.2026 -1.0381 -0.9110 N 0 0 0 0 0 0 -6.5219 5.7688 -0.7170 O 0 0 0 0 0 0 -9.6415 9.4264 0.2700 H 0 0 0 0 0 0 -8.9377 10.7663 -0.6212 H 0 0 0 0 0 0 -8.9649 9.1671 -1.3381 H 0 0 0 0 0 0 -6.6937 9.7253 -0.5046 H 0 0 0 0 0 0 -7.9689 9.9524 2.2847 H 0 0 0 0 0 0 -6.2474 10.1020 1.9276 H 0 0 0 0 0 0 -7.3746 11.2948 1.3226 H 0 0 0 0 0 0 -5.6471 7.7353 1.7960 H 0 0 0 0 0 0 -5.2160 7.9889 0.1099 H 0 0 0 0 0 0 -3.8708 5.7148 1.3120 H 0 0 0 0 0 0 -3.9377 5.7870 -0.4563 H 0 0 0 0 0 0 -4.6393 1.4360 0.1487 H 0 0 0 0 0 0 -2.7448 -0.0704 -0.1847 H 0 0 0 0 0 0 -0.0436 3.3088 -0.0481 H 0 0 0 0 0 0 -1.9311 4.8095 0.2938 H 0 0 0 0 0 0 0.7872 1.1127 -0.0825 H 0 0 0 0 0 0 2.0062 -0.5812 -0.5209 H 0 0 0 0 0 0 1.2773 -1.9538 -1.3275 H 0 0 0 0 0 0 -6.3297 4.8722 -0.9875 H 0 0 0 0 0 0 -7.2950 7.9640 0.4629 N 0 3 0 0 0 0 -7.4960 7.4461 -0.3912 H 0 0 0 0 0 0 -7.9424 7.6376 1.1642 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 39 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 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 1 39 1 M END > ZINC03863151 > 5_R_19_7_4_6 > -30.2667 > 6.95792e-05 > 1 > 5_R_19_7_4_6 > 5_R_19_7_4_6 > ZINC03863151-1374 $$$$ ZINC03863152 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.8132 0.8427 -1.8491 C 0 0 0 0 0 0 -0.0253 1.6330 -1.1623 C 0 0 0 0 0 0 0.0130 3.1560 -1.1922 C 0 0 0 0 0 0 -1.1385 3.8487 -1.9872 C 0 0 2 0 0 0 -2.5118 3.4012 -1.4089 C 0 0 0 0 0 0 -2.7191 3.3243 -0.1992 O 0 0 0 0 0 0 -3.5999 3.1320 -2.2956 N 0 0 0 0 0 0 -3.4591 3.1088 -3.6333 C 0 0 0 0 0 0 -2.2588 3.2231 -4.2250 N 0 0 0 0 0 0 -1.0505 3.4332 -3.4883 C 0 0 0 0 0 0 0.0208 3.3777 -4.0908 O 0 0 0 0 0 0 -0.9573 5.4066 -1.8231 C 0 0 0 0 0 0 -1.9431 6.1898 -2.6764 C 0 0 0 0 0 0 -1.6356 6.4192 -4.0342 C 0 0 0 0 0 0 -2.6870 6.4329 -4.9652 C 0 0 0 0 0 0 -4.0137 6.2880 -4.5121 C 0 0 0 0 0 0 -4.3073 6.4430 -3.1418 C 0 0 0 0 0 0 -3.2575 6.3967 -2.2079 C 0 0 0 0 0 0 -5.0284 5.6573 -5.4087 C 0 0 0 0 0 0 -6.2213 5.6606 -5.0559 O 0 0 0 0 0 0 0.7460 -0.2343 -1.7848 H 0 0 0 0 0 0 1.5830 1.2559 -2.4870 H 0 0 0 0 0 0 -0.7799 1.1768 -0.5347 H 0 0 0 0 0 0 0.0150 3.5030 -0.1575 H 0 0 0 0 0 0 0.9763 3.4678 -1.6005 H 0 0 0 0 0 0 -4.5219 2.9578 -1.9300 H 0 0 0 0 0 0 -5.4856 2.8528 -4.0613 H 0 0 0 0 0 0 -2.2557 3.1448 -5.2327 H 0 0 0 0 0 0 -1.0824 5.6985 -0.7789 H 0 0 0 0 0 0 0.0569 5.7016 -2.0979 H 0 0 0 0 0 0 -0.6216 6.3315 -4.4006 H 0 0 0 0 0 0 -2.4750 6.3621 -6.0236 H 0 0 0 0 0 0 -5.3351 6.3928 -2.8075 H 0 0 0 0 0 0 -3.4977 6.3061 -1.1574 H 0 0 0 0 0 0 -4.5373 2.9050 -4.4068 N 0 3 0 0 0 0 -4.5627 3.5156 -5.2759 H 0 0 0 0 0 0 -4.5724 4.7847 -6.1896 O 0 5 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 35 2 0 0 0 9 10 1 0 0 0 9 28 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 27 35 1 0 0 0 35 36 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC03863152 > -60.1858 > 9.40488e-05 > 1 > 4_ANS_3_5_10_12 > 4_ANS_3_5_10_12 > ZINC03863152-1375 $$$$ ZINC03863202 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.6901 4.0291 -0.9632 C 0 0 0 0 0 0 4.4653 4.8003 -1.5002 C 0 0 1 0 0 0 4.3804 5.7765 -1.0209 H 0 0 0 0 0 0 4.4822 5.0306 -3.0114 C 0 0 0 0 0 0 3.3603 5.2545 -3.5266 O 0 0 0 0 0 0 2.4142 4.2763 -0.1671 C 0 0 0 0 0 0 1.1424 3.4324 -0.2081 C 0 0 0 0 0 0 1.2382 2.0348 -0.4086 C 0 0 0 0 0 0 0.0754 1.2456 -0.4533 C 0 0 0 0 0 0 -1.1871 1.8432 -0.2958 C 0 0 0 0 0 0 -1.3012 3.2359 -0.0840 C 0 0 0 0 0 0 -0.1329 4.0310 -0.0444 C 0 0 0 0 0 0 -0.2123 5.3908 0.1564 O 0 0 0 0 0 0 -1.3848 6.0723 0.3126 C 0 0 0 0 0 0 -1.3811 7.2861 0.5054 O 0 0 0 0 0 0 -2.6354 5.2621 0.2544 C 0 0 0 0 0 0 -2.5971 3.9190 0.0881 C 0 0 0 0 0 0 -3.8725 3.0736 0.0541 C 0 0 0 0 0 0 -5.1283 3.8322 0.5150 C 0 0 0 0 0 0 -5.1665 5.2463 -0.0667 C 0 0 0 0 0 0 -3.9386 6.0474 0.3904 C 0 0 0 0 0 0 2.4598 1.4462 -0.5842 O 0 0 0 0 0 0 5.5928 3.7988 0.0970 H 0 0 0 0 0 0 5.8465 3.0940 -1.5036 H 0 0 0 0 0 0 6.5969 4.6235 -1.0877 H 0 0 0 0 0 0 2.2023 5.3431 -0.0965 H 0 0 0 0 0 0 2.9862 4.0019 0.7195 H 0 0 0 0 0 0 0.1331 0.1786 -0.6172 H 0 0 0 0 0 0 -2.0616 1.2122 -0.3469 H 0 0 0 0 0 0 -4.0098 2.6976 -0.9607 H 0 0 0 0 0 0 -3.7574 2.2083 0.7074 H 0 0 0 0 0 0 -6.0242 3.2793 0.2296 H 0 0 0 0 0 0 -5.1409 3.8935 1.6045 H 0 0 0 0 0 0 -5.1889 5.1927 -1.1564 H 0 0 0 0 0 0 -6.0805 5.7593 0.2359 H 0 0 0 0 0 0 -4.0483 6.3398 1.4355 H 0 0 0 0 0 0 -3.8820 6.9721 -0.1868 H 0 0 0 0 0 0 2.4186 0.4990 -0.6565 H 0 0 0 0 0 0 5.5482 4.8653 -3.6259 O 0 5 0 0 0 0 3.2290 4.0358 -1.3631 N 0 3 0 0 0 0 3.3918 3.0536 -1.5249 H 0 0 0 0 0 0 2.7985 4.4120 -2.2216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 40 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 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03863202 > 2_S_40_4_1_3 > -95.8984 > 5.35066e-05 > 1 > 2_S_40_4_1_3 > 2_S_40_4_1_3 > ZINC03863202-1376 $$$$ ZINC03863203 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1694 3.3083 0.9569 C 0 0 0 0 0 0 1.0132 3.0617 -0.3148 C 0 0 2 0 0 0 0.5113 3.4509 -1.2028 H 0 0 0 0 0 0 1.3904 1.6117 -0.5196 C 0 0 0 0 0 0 1.7247 1.3415 -1.6879 O 0 0 0 0 0 0 2.5820 5.0133 -0.2192 C 0 0 0 0 0 0 4.0716 5.3349 -0.2867 C 0 0 0 0 0 0 4.8225 4.8721 -1.3903 C 0 0 0 0 0 0 6.1983 5.1471 -1.4778 C 0 0 0 0 0 0 6.8306 5.8889 -0.4642 C 0 0 0 0 0 0 6.0937 6.3632 0.6455 C 0 0 0 0 0 0 4.7122 6.0771 0.7367 C 0 0 0 0 0 0 3.9716 6.5043 1.8156 O 0 0 0 0 0 0 4.4903 7.2040 2.8666 C 0 0 0 0 0 0 3.7701 7.5513 3.7999 O 0 0 0 0 0 0 5.9466 7.5193 2.8001 C 0 0 0 0 0 0 6.7016 7.1397 1.7421 C 0 0 0 0 0 0 8.1902 7.4817 1.6487 C 0 0 0 0 0 0 8.6504 8.5203 2.6853 C 0 0 0 0 0 0 8.0462 8.2352 4.0613 C 0 0 0 0 0 0 6.5126 8.2851 3.9945 C 0 0 0 0 0 0 4.2071 4.1313 -2.3574 O 0 0 0 0 0 0 -0.7679 2.7531 0.8981 H 0 0 0 0 0 0 0.6772 2.9808 1.8656 H 0 0 0 0 0 0 -0.0846 4.3610 1.0751 H 0 0 0 0 0 0 2.0940 5.4422 -1.0953 H 0 0 0 0 0 0 2.1026 5.4489 0.6565 H 0 0 0 0 0 0 6.7831 4.7899 -2.3140 H 0 0 0 0 0 0 7.8898 6.0772 -0.5538 H 0 0 0 0 0 0 8.7637 6.5600 1.7569 H 0 0 0 0 0 0 8.4123 7.8867 0.6609 H 0 0 0 0 0 0 8.3504 9.5186 2.3627 H 0 0 0 0 0 0 9.7397 8.5324 2.7432 H 0 0 0 0 0 0 8.4113 8.9551 4.7951 H 0 0 0 0 0 0 8.3703 7.2519 4.4058 H 0 0 0 0 0 0 6.1735 9.3194 3.9226 H 0 0 0 0 0 0 6.1028 7.8877 4.9248 H 0 0 0 0 0 0 4.7759 3.7933 -3.0398 H 0 0 0 0 0 0 1.7368 0.9954 0.5072 O 0 5 0 0 0 0 2.3775 3.5601 -0.2153 N 0 3 0 0 0 0 2.7936 3.1374 -1.0438 H 0 0 0 0 0 0 2.7733 3.0491 0.5617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 40 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 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC03863203 > 2_R_40_4_1_3 > -94.9745 > 4.89015e-05 > 1 > 2_R_40_4_1_3 > 2_R_40_4_1_3 > ZINC03863203-1377 $$$$ ZINC03863203 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.5232 0.1697 0.0004 C 0 0 0 0 0 0 -0.2961 1.6856 0.2021 C 0 0 2 0 0 0 -0.8045 2.0445 1.0991 H 0 0 0 0 0 0 -0.6921 2.5197 -0.9954 C 0 0 0 0 0 0 -0.8894 3.7191 -0.7276 O 0 0 0 0 0 0 1.9392 1.6590 1.3347 C 0 0 0 0 0 0 3.3209 2.3000 1.2385 C 0 0 0 0 0 0 3.4167 3.7086 1.2220 C 0 0 0 0 0 0 4.6726 4.3304 1.1355 C 0 0 0 0 0 0 5.8375 3.5471 1.0644 C 0 0 0 0 0 0 5.7685 2.1339 1.0745 C 0 0 0 0 0 0 4.4980 1.5121 1.1608 C 0 0 0 0 0 0 4.3679 0.1399 1.1728 O 0 0 0 0 0 0 5.4118 -0.7356 1.1151 C 0 0 0 0 0 0 5.2097 -1.9481 1.1425 O 0 0 0 0 0 0 6.7774 -0.1381 1.0198 C 0 0 0 0 0 0 6.9600 1.2666 0.9987 C 0 0 0 0 0 0 8.2797 1.7754 0.9056 C 0 0 0 0 0 0 9.3882 0.9112 0.8358 C 0 0 0 0 0 0 9.1974 -0.4800 0.8579 C 0 0 0 0 0 0 7.8951 -1.0014 0.9497 C 0 0 0 0 0 0 2.2790 4.4616 1.2665 O 0 0 0 0 0 0 -0.2311 -0.4031 0.8796 H 0 0 0 0 0 0 -1.5805 -0.0299 -0.1798 H 0 0 0 0 0 0 0.0257 -0.2249 -0.8562 H 0 0 0 0 0 0 1.4680 1.9886 2.2615 H 0 0 0 0 0 0 1.9854 0.5717 1.3722 H 0 0 0 0 0 0 4.7584 5.4079 1.1184 H 0 0 0 0 0 0 6.7831 4.0612 0.9982 H 0 0 0 0 0 0 8.4748 2.8356 0.8845 H 0 0 0 0 0 0 10.3873 1.3169 0.7644 H 0 0 0 0 0 0 10.0466 -1.1466 0.8038 H 0 0 0 0 0 0 7.7570 -2.0741 0.9651 H 0 0 0 0 0 0 2.4064 5.4005 1.1898 H 0 0 0 0 0 0 -0.3634 2.0562 -2.1051 O 0 5 0 0 0 0 1.1077 2.0719 0.1979 N 0 3 0 0 0 0 1.0279 3.0869 0.1623 H 0 0 0 0 0 0 1.4328 1.8068 -0.7220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 36 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 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03863203 > 2_R_36_4_1_3 > -93.2914 > 0.000104918 > 1 > 2_R_36_4_1_3 > 2_R_36_4_1_3 > ZINC03863203-1378 $$$$ ZINC03863257 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.6855 -1.5590 -5.3977 C 0 0 0 0 0 0 -1.2014 0.6805 -4.4989 C 0 0 0 0 0 0 -0.6296 1.9119 -3.7770 C 0 0 0 0 0 0 0.0017 1.4988 -2.5163 N 0 0 0 0 0 0 1.1064 0.5560 -2.7297 C 0 0 0 0 0 0 0.5820 -0.7009 -3.4571 C 0 0 0 0 0 0 -0.5571 1.7918 -1.3154 C 0 0 0 0 0 0 -1.6335 2.3791 -1.2515 O 0 0 0 0 0 0 0.1603 1.3742 -0.0284 C 0 0 0 0 0 0 -0.6649 1.8943 1.5036 S 0 0 0 0 0 0 0.2968 1.0180 2.7127 C 0 0 0 0 0 0 1.5092 0.6072 2.3405 N 0 0 0 0 0 0 2.2049 -0.0471 3.2745 C 0 0 0 0 0 0 1.6976 -0.3041 4.5514 C 0 0 0 0 0 0 0.4085 0.1780 4.8037 C 0 0 0 0 0 0 -0.2952 0.8386 3.8848 N 0 0 0 0 0 0 -0.1896 -0.0053 5.9803 N 0 0 0 0 0 0 3.4227 -0.4551 2.9148 N 0 0 0 0 0 0 -1.1474 -1.2890 -6.3489 H 0 0 0 0 0 0 0.1136 -2.2706 -5.6126 H 0 0 0 0 0 0 -1.4371 -2.0690 -4.7921 H 0 0 0 0 0 0 -2.0255 0.2673 -3.9126 H 0 0 0 0 0 0 -1.6228 0.9818 -5.4598 H 0 0 0 0 0 0 -1.4181 2.6552 -3.6360 H 0 0 0 0 0 0 0.1164 2.4095 -4.3986 H 0 0 0 0 0 0 1.8715 1.0500 -3.3313 H 0 0 0 0 0 0 1.6159 0.2625 -1.8117 H 0 0 0 0 0 0 -0.0774 -1.2567 -2.7867 H 0 0 0 0 0 0 1.4167 -1.3642 -3.6919 H 0 0 0 0 0 0 0.2347 0.2873 -0.0031 H 0 0 0 0 0 0 1.1704 1.7845 -0.0291 H 0 0 0 0 0 0 2.2599 -0.8435 5.2983 H 0 0 0 0 0 0 -1.0877 0.4250 6.1446 H 0 0 0 0 0 0 0.2860 -0.3961 6.7778 H 0 0 0 0 0 0 4.0716 -0.7554 3.6261 H 0 0 0 0 0 0 3.8334 -0.0351 2.0970 H 0 0 0 0 0 0 -0.1577 -0.3596 -4.7043 N 0 3 0 0 0 0 0.5215 0.0528 -5.3304 H 0 0 0 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03863257 > -104.845 > 6.9598e-05 > 1 > ZINC03863257-1379 $$$$ ZINC03863339 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.9310 -1.7640 -5.5631 C 0 0 0 0 0 0 2.1568 -2.9945 -6.2176 C 0 0 0 0 0 0 1.1777 -3.5480 -7.0731 C 0 0 0 0 0 0 -0.0412 -2.8561 -7.2444 C 0 0 0 0 0 0 -0.2700 -1.6268 -6.5919 C 0 0 0 0 0 0 0.7166 -1.0682 -5.7510 C 0 0 0 0 0 0 0.4925 0.3112 -5.1347 C 0 0 0 0 0 0 0.9276 0.5298 -3.7597 N 0 0 0 0 0 0 0.8154 -0.2622 -2.6891 C 0 0 0 0 0 0 0.1990 -1.3273 -2.6731 O 0 0 0 0 0 0 1.5084 0.2811 -1.4350 C 0 0 2 0 0 0 2.5479 0.4599 -1.7169 H 0 0 0 0 0 0 1.4727 -0.6187 -0.1704 C 0 0 1 0 0 0 1.4768 -1.6883 -0.3848 H 0 0 0 0 0 0 2.6022 -0.1724 0.7768 C 0 0 0 0 0 0 2.0997 1.1966 1.2760 C 0 0 0 0 0 0 0.7182 1.3340 0.5943 C 0 0 2 0 0 0 0.0509 2.0394 1.0897 H 0 0 0 0 0 0 0.2435 -0.1192 0.5899 C 0 0 0 0 0 0 0.8272 1.5798 -0.9310 C 0 0 1 0 0 0 -0.1842 1.6653 -1.3316 H 0 0 0 0 0 0 1.5571 2.8489 -1.3929 C 0 0 0 0 0 0 1.9527 2.8523 -2.5826 O 0 0 0 0 0 0 1.4300 -4.8451 -7.7998 C 0 0 0 0 0 0 0.5391 -5.2979 -8.5562 O 0 0 0 0 0 0 2.6966 -1.3495 -4.9246 H 0 0 0 0 0 0 3.0883 -3.5236 -6.0790 H 0 0 0 0 0 0 -0.7937 -3.2790 -7.8939 H 0 0 0 0 0 0 -1.2036 -1.1107 -6.7525 H 0 0 0 0 0 0 -0.5699 0.5518 -5.1767 H 0 0 0 0 0 0 0.9981 1.0451 -5.7619 H 0 0 0 0 0 0 1.3853 1.4264 -3.5463 H 0 0 0 0 0 0 2.7099 -0.8702 1.6074 H 0 0 0 0 0 0 3.5666 -0.1013 0.2726 H 0 0 0 0 0 0 2.7765 2.0098 1.0105 H 0 0 0 0 0 0 1.9970 1.1977 2.3609 H 0 0 0 0 0 0 -0.6888 -0.2728 0.0429 H 0 0 0 0 0 0 0.1454 -0.5488 1.5877 H 0 0 0 0 0 0 1.6556 3.8040 -0.5928 O 0 5 0 0 0 0 2.5273 -5.4281 -7.6410 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 M CHG 2 39 -1 40 -1 M END > ZINC03863339 > 11_R_9_20_13_12 > 13_S_11_19_15_14 > 17_R_20_19_16_18 > 20_R_22_11_17_21 > 39.0716 > 0.000119498 > 1 > 11_R_9_20_13_12 > 13_S_11_19_15_14 > 17_R_20_19_16_18 > 20_R_22_11_17_21 > 11_R_9_20_13_12 > 13_S_11_19_15_14 > 17_R_20_19_16_18 > 20_R_22_11_17_21 > ZINC03863339-1380 $$$$ ZINC03863492 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.7426 1.3958 4.8126 C 0 0 0 0 0 0 1.4431 1.6706 4.3449 C 0 0 0 0 0 0 0.8344 0.7795 3.4418 C 0 0 0 0 0 0 1.4833 -0.4019 3.0369 C 0 0 0 0 0 0 2.7823 -0.6695 3.5095 C 0 0 0 0 0 0 3.4296 0.2405 4.3756 C 0 0 0 0 0 0 4.8513 -0.0001 4.7987 C 0 0 0 0 0 0 5.4002 0.8454 5.5375 O 0 0 0 0 0 0 -0.6837 1.2659 2.6352 S 0 0 0 0 0 0 -1.7245 1.5314 3.6356 O 0 0 0 0 0 0 -0.9625 0.3842 1.4913 O 0 0 0 0 0 0 -0.2697 2.8023 1.9493 N 0 0 0 0 0 0 0.8722 2.8458 1.0144 C 0 0 0 0 0 0 0.4430 2.4000 -0.3972 C 0 0 0 0 0 0 -1.8596 3.1368 0.1035 C 0 0 0 0 0 0 -1.3983 3.6220 1.4904 C 0 0 0 0 0 0 -1.1357 2.8406 -2.2571 C 0 0 0 0 0 0 -1.7817 4.0684 -2.9165 C 0 0 0 0 0 0 -1.0159 5.2015 -2.5403 O 0 0 0 0 0 0 3.2432 2.0807 5.4838 H 0 0 0 0 0 0 0.9351 2.5765 4.6391 H 0 0 0 0 0 0 1.0106 -1.0757 2.3385 H 0 0 0 0 0 0 3.3133 -1.5561 3.1899 H 0 0 0 0 0 0 1.6878 2.2177 1.3776 H 0 0 0 0 0 0 1.2717 3.8610 0.9908 H 0 0 0 0 0 0 1.2806 2.5543 -1.0796 H 0 0 0 0 0 0 0.2288 1.3315 -0.4251 H 0 0 0 0 0 0 -2.6710 3.7794 -0.2394 H 0 0 0 0 0 0 -2.2733 2.1291 0.1666 H 0 0 0 0 0 0 -1.0961 4.6699 1.4601 H 0 0 0 0 0 0 -2.2170 3.5623 2.2105 H 0 0 0 0 0 0 -0.2473 2.5804 -2.8359 H 0 0 0 0 0 0 -1.7914 1.9683 -2.2902 H 0 0 0 0 0 0 -1.7959 3.9593 -4.0030 H 0 0 0 0 0 0 -2.8159 4.2015 -2.5936 H 0 0 0 0 0 0 -1.2668 5.9433 -3.0835 H 0 0 0 0 0 0 5.4358 -1.0135 4.3587 O 0 5 0 0 0 0 -0.7354 3.1721 -0.8698 N 0 3 0 0 0 0 -0.4506 4.1437 -0.9586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 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 37 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 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 38 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 38 39 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC03863492 > -38.8065 > 8.65752e-05 > 1 > ZINC03863492-1381 $$$$ ZINC03863497 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.2853 2.6898 7.9575 C 0 0 0 0 0 0 -4.9872 1.9028 7.8544 C 0 0 0 0 0 0 -4.4864 1.4061 8.8599 O 0 0 0 0 0 0 -4.4471 1.7948 6.6356 N 0 0 0 0 0 0 -3.2142 1.0791 6.3302 C 0 0 0 0 0 0 -1.9742 1.9386 6.6230 C 0 0 0 0 0 0 -0.7128 1.2578 6.1914 C 0 0 0 0 0 0 0.2082 0.6432 7.0009 C 0 0 0 0 0 0 1.2263 0.1295 6.2126 N 0 0 0 0 0 0 2.0210 -0.3706 6.5794 H 0 0 0 0 0 0 0.9930 0.3933 4.8783 C 0 0 0 0 0 0 -0.2351 1.1124 4.8423 C 0 0 0 0 0 0 -0.7121 1.5095 3.5738 C 0 0 0 0 0 0 -0.0168 1.2074 2.3872 C 0 0 0 0 0 0 1.2039 0.4920 2.4612 C 0 0 0 0 0 0 1.7105 0.0847 3.7108 C 0 0 0 0 0 0 -0.5944 1.6430 1.2173 O 0 0 0 0 0 0 0.0329 1.3041 -0.0210 C 0 0 0 0 0 0 -0.7614 1.8015 -1.2375 C 0 0 0 0 0 0 -1.9045 2.2809 -1.0603 O 0 0 0 0 0 0 -7.0616 2.2275 7.3480 H 0 0 0 0 0 0 -6.6322 2.7150 8.9907 H 0 0 0 0 0 0 -6.1370 3.7161 7.6222 H 0 0 0 0 0 0 -4.9231 2.2303 5.8601 H 0 0 0 0 0 0 -3.2371 0.8060 5.2743 H 0 0 0 0 0 0 -3.1693 0.1432 6.8906 H 0 0 0 0 0 0 -1.9313 2.1713 7.6879 H 0 0 0 0 0 0 -2.0620 2.8963 6.1085 H 0 0 0 0 0 0 0.2122 0.5313 8.0767 H 0 0 0 0 0 0 -1.6379 2.0574 3.4955 H 0 0 0 0 0 0 1.7619 0.2488 1.5693 H 0 0 0 0 0 0 2.6390 -0.4605 3.7606 H 0 0 0 0 0 0 0.1303 0.2219 -0.1115 H 0 0 0 0 0 0 1.0300 1.7431 -0.0677 H 0 0 0 0 0 0 -0.2007 1.6782 -2.3499 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863497 > -3.97266 > 8.26676e-05 > 1 > ZINC03863497-1382 $$$$ ZINC03863502 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.2428 -3.0093 -3.0317 C 0 0 0 0 0 0 1.0714 -3.5970 -2.4865 O 0 0 0 0 0 0 0.0942 -2.7535 -2.0032 C 0 0 0 0 0 0 -0.9957 -3.3487 -1.3387 C 0 0 0 0 0 0 -2.0363 -2.5600 -0.8107 C 0 0 0 0 0 0 -2.0086 -1.1561 -0.9349 C 0 0 0 0 0 0 -0.9254 -0.5589 -1.6137 C 0 0 0 0 0 0 0.1195 -1.3436 -2.1388 C 0 0 0 0 0 0 -3.1111 -0.3514 -0.4081 C 0 0 0 0 0 0 -4.4609 -0.5278 -0.5446 C 0 0 0 0 0 0 -5.1273 0.6029 0.0169 C 0 0 0 0 0 0 -4.1891 1.4688 0.5106 C 0 0 0 0 0 0 -2.9721 0.8290 0.3215 N 0 0 0 0 0 0 -1.7905 1.4116 0.7725 N 0 0 0 0 0 0 -0.9529 0.7451 1.5797 C 0 0 0 0 0 0 -0.8058 -0.4686 1.6781 O 0 0 0 0 0 0 -0.2567 1.5706 2.3350 N 0 0 0 0 0 0 -4.3705 2.8412 1.1120 C 0 0 0 0 0 0 -4.0857 2.9878 2.6273 C 0 0 0 0 0 0 -2.7513 3.6562 2.9714 C 0 0 0 0 0 0 -1.8828 3.7720 2.0750 O 0 0 0 0 0 0 2.0178 -2.4367 -3.9323 H 0 0 0 0 0 0 2.7395 -2.3632 -2.3063 H 0 0 0 0 0 0 2.9448 -3.7958 -3.3078 H 0 0 0 0 0 0 -1.0283 -4.4210 -1.2225 H 0 0 0 0 0 0 -2.8563 -3.0318 -0.2907 H 0 0 0 0 0 0 -0.8940 0.5154 -1.7206 H 0 0 0 0 0 0 0.9282 -0.8343 -2.6377 H 0 0 0 0 0 0 -4.9214 -1.3648 -1.0464 H 0 0 0 0 0 0 -6.1920 0.7809 0.0281 H 0 0 0 0 0 0 -1.9262 2.3992 1.0082 H 0 0 0 0 0 0 0.3214 1.1914 3.0578 H 0 0 0 0 0 0 -0.6044 2.5425 2.3706 H 0 0 0 0 0 0 -3.7965 3.5659 0.5332 H 0 0 0 0 0 0 -5.4053 3.1400 0.9495 H 0 0 0 0 0 0 -4.8544 3.6195 3.0714 H 0 0 0 0 0 0 -4.1507 2.0250 3.1332 H 0 0 0 0 0 0 -2.5852 4.0026 4.1558 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03863502 > -65.3853 > 7.56279e-05 > 1 > ZINC03863502-1383 $$$$ ZINC03863601 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.0453 1.8801 0.2156 C 0 0 0 0 0 0 -1.1605 3.2832 0.2042 C 0 0 0 0 0 0 -0.0130 4.0967 0.0571 C 0 0 0 0 0 0 -0.0566 5.5713 0.0407 C 0 0 0 0 0 0 1.0963 6.2611 -0.0717 C 0 0 0 0 0 0 2.4142 5.6012 -0.2072 C 0 0 0 0 0 0 3.4567 6.2404 -0.3289 O 0 0 0 0 0 0 2.4061 4.2347 -0.2085 O 0 0 0 0 0 0 1.2563 3.4872 -0.0736 C 0 0 0 0 0 0 1.3653 2.0815 -0.0660 C 0 0 0 0 0 0 0.2193 1.2779 0.0783 C 0 0 0 0 0 0 0.3412 -0.0807 0.0872 O 0 0 0 0 0 0 -1.3998 6.2864 0.1793 C 0 0 0 0 0 0 -2.0085 6.3713 1.5893 C 0 0 0 0 0 0 -1.4210 5.8023 2.5107 O 0 0 0 0 0 0 -3.1647 7.0552 1.7724 N 0 0 0 0 0 0 -3.9612 7.6745 0.6991 C 0 0 0 0 0 0 -4.0811 9.1909 0.9155 C 0 0 0 0 0 0 -4.6612 9.5212 2.3061 C 0 0 0 0 0 0 -3.8696 8.7826 3.4063 C 0 0 0 0 0 0 -3.7368 7.2766 3.1104 C 0 0 0 0 0 0 -4.6927 11.0401 2.5604 C 0 0 0 0 0 0 -4.7537 11.4202 3.7493 O 0 0 0 0 0 0 -1.9352 1.2800 0.3351 H 0 0 0 0 0 0 -2.1393 3.7206 0.3251 H 0 0 0 0 0 0 1.0926 7.3410 -0.0665 H 0 0 0 0 0 0 2.3364 1.6197 -0.1664 H 0 0 0 0 0 0 -0.4723 -0.5325 0.2492 H 0 0 0 0 0 0 -1.2597 7.3180 -0.1464 H 0 0 0 0 0 0 -2.1092 5.8420 -0.5177 H 0 0 0 0 0 0 -3.5813 7.4939 -0.3039 H 0 0 0 0 0 0 -4.9573 7.2309 0.7157 H 0 0 0 0 0 0 -4.7132 9.6280 0.1410 H 0 0 0 0 0 0 -3.1027 9.6623 0.8088 H 0 0 0 0 0 0 -5.6977 9.1871 2.3400 H 0 0 0 0 0 0 -4.3556 8.9285 4.3720 H 0 0 0 0 0 0 -2.8785 9.2293 3.4992 H 0 0 0 0 0 0 -4.7196 6.8066 3.1517 H 0 0 0 0 0 0 -3.1499 6.8113 3.9037 H 0 0 0 0 0 0 -4.6772 11.7952 1.5637 O 0 5 0 0 0 0 1 11 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 9 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 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03863601 > 5.69373 > 5.9315e-05 > 1 > ZINC03863601-1384 $$$$ ZINC03863616 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.7348 4.0234 -0.1948 C 0 0 0 0 0 0 1.4590 3.4288 -0.1941 C 0 0 0 0 0 0 1.3191 2.0293 -0.0486 C 0 0 0 0 0 0 0.0164 1.3375 -0.0491 C 0 0 0 0 0 0 -0.0132 -0.0072 0.0440 C 0 0 0 0 0 0 1.2109 -0.8266 0.1881 C 0 0 0 0 0 0 1.1717 -2.0492 0.3110 O 0 0 0 0 0 0 2.3941 -0.1422 0.2149 O 0 0 0 0 0 0 2.4757 1.2277 0.0888 C 0 0 0 0 0 0 3.7510 1.8292 0.0954 C 0 0 0 0 0 0 3.8830 3.2229 -0.0468 C 0 0 0 0 0 0 5.1233 3.7909 -0.0461 O 0 0 0 0 0 0 -1.2694 2.1535 -0.1708 C 0 0 0 0 0 0 -1.6492 2.6683 -1.5687 C 0 0 0 0 0 0 -0.8380 2.5336 -2.4847 O 0 0 0 0 0 0 -2.8352 3.3066 -1.7066 N 0 0 0 0 0 0 -3.6507 3.7759 -0.5827 C 0 0 0 0 0 0 -4.7559 4.6462 -1.1827 C 0 0 0 0 0 0 -4.8456 4.2180 -2.6370 C 0 0 0 0 0 0 -3.4530 3.6671 -2.9930 C 0 0 2 0 0 0 -2.8413 4.4318 -3.4723 H 0 0 0 0 0 0 -3.6099 2.4699 -3.9486 C 0 0 0 0 0 0 -3.9347 1.3726 -3.4385 O 0 0 0 0 0 0 2.8157 5.0933 -0.3175 H 0 0 0 0 0 0 0.5943 4.0600 -0.3299 H 0 0 0 0 0 0 -0.9541 -0.5367 0.0198 H 0 0 0 0 0 0 4.6319 1.2136 0.2004 H 0 0 0 0 0 0 5.1124 4.7096 -0.2648 H 0 0 0 0 0 0 -2.0964 1.5123 0.1360 H 0 0 0 0 0 0 -1.2421 2.9720 0.5465 H 0 0 0 0 0 0 -4.0887 2.9085 -0.0870 H 0 0 0 0 0 0 -3.0678 4.3363 0.1483 H 0 0 0 0 0 0 -4.4548 5.6934 -1.1406 H 0 0 0 0 0 0 -5.7052 4.5503 -0.6551 H 0 0 0 0 0 0 -5.1439 5.0271 -3.3032 H 0 0 0 0 0 0 -5.6012 3.4342 -2.7277 H 0 0 0 0 0 0 -3.5072 2.7078 -5.1709 O 0 5 0 0 0 0 1 11 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 9 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 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 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 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03863616 > 20_R_16_22_19_21 > 4.59818 > 0.000101089 > 1 > 20_R_16_22_19_21 > 20_R_16_22_19_21 > ZINC03863616-1385 $$$$ ZINC03863627 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.5423 1.3025 0.2174 C 0 0 0 0 0 0 3.6690 2.1083 0.4545 C 0 0 0 0 0 0 4.3480 2.7317 -0.6170 C 0 0 0 0 0 0 5.5603 3.5542 -0.4426 C 0 0 0 0 0 0 6.1567 4.0814 -1.5298 C 0 0 0 0 0 0 5.6298 3.8957 -2.9002 C 0 0 0 0 0 0 6.1681 4.4081 -3.8802 O 0 0 0 0 0 0 4.4973 3.1388 -3.0150 O 0 0 0 0 0 0 3.8695 2.5539 -1.9355 C 0 0 0 0 0 0 2.7285 1.7572 -2.1677 C 0 0 0 0 0 0 2.0696 1.1258 -1.0956 C 0 0 0 0 0 0 0.9805 0.3394 -1.3303 O 0 0 0 0 0 0 6.1366 3.7512 0.9583 C 0 0 0 0 0 0 6.7911 2.5219 1.6097 C 0 0 0 0 0 0 7.1979 1.6226 0.8715 O 0 0 0 0 0 0 6.8625 2.4595 2.9613 N 0 0 0 0 0 0 6.8097 3.6464 3.8343 C 0 0 0 0 0 0 8.0339 3.7163 4.7758 C 0 0 0 0 0 0 8.5278 2.3339 5.2397 C 0 0 0 0 0 0 7.4091 1.2944 5.1103 C 0 0 0 0 0 0 6.9614 1.1413 3.6343 C 0 0 1 0 0 0 7.6776 0.5087 3.1077 H 0 0 0 0 0 0 5.5883 0.4407 3.6303 C 0 0 0 0 0 0 4.5643 1.1641 3.6442 O 0 0 0 0 0 0 2.0688 0.8207 1.0615 H 0 0 0 0 0 0 4.0096 2.2070 1.4745 H 0 0 0 0 0 0 7.0585 4.6651 -1.4301 H 0 0 0 0 0 0 2.3672 1.6179 -3.1753 H 0 0 0 0 0 0 0.7218 -0.1358 -0.5544 H 0 0 0 0 0 0 6.8988 4.5289 0.9235 H 0 0 0 0 0 0 5.3339 4.1264 1.5935 H 0 0 0 0 0 0 6.7348 4.5901 3.2973 H 0 0 0 0 0 0 5.8928 3.5653 4.4212 H 0 0 0 0 0 0 7.7710 4.3240 5.6421 H 0 0 0 0 0 0 8.8545 4.2349 4.2793 H 0 0 0 0 0 0 8.8939 2.3825 6.2653 H 0 0 0 0 0 0 9.3698 2.0178 4.6224 H 0 0 0 0 0 0 6.5651 1.5843 5.7399 H 0 0 0 0 0 0 7.7391 0.3245 5.4838 H 0 0 0 0 0 0 5.5865 -0.8072 3.6760 O 0 5 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 9 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 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 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 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 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03863627 > 21_S_16_23_20_22 > 3.20767 > 6.84512e-05 > 1 > 21_S_16_23_20_22 > 21_S_16_23_20_22 > ZINC03863627-1386 $$$$ ZINC03863628 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.6398 1.3943 -0.0280 C 0 0 0 0 0 0 2.4523 0.0022 0.0646 C 0 0 0 0 0 0 1.1526 -0.5523 0.0081 C 0 0 0 0 0 0 0.8802 -1.9984 0.1075 C 0 0 0 0 0 0 -0.3968 -2.4298 0.0866 C 0 0 0 0 0 0 -1.5484 -1.5131 -0.0681 C 0 0 0 0 0 0 -2.7078 -1.9187 -0.1194 O 0 0 0 0 0 0 -1.2492 -0.1840 -0.1824 O 0 0 0 0 0 0 0.0382 0.3057 -0.1364 C 0 0 0 0 0 0 0.2323 1.6988 -0.2351 C 0 0 0 0 0 0 1.5283 2.2442 -0.1805 C 0 0 0 0 0 0 1.7006 3.5944 -0.2715 O 0 0 0 0 0 0 2.0466 -2.9735 0.2569 C 0 0 0 0 0 0 2.7060 -3.0749 1.6436 C 0 0 0 0 0 0 2.2031 -2.4247 2.5627 O 0 0 0 0 0 0 3.8297 -3.8240 1.7860 N 0 0 0 0 0 0 4.5287 -4.4395 0.6325 C 0 0 0 0 0 0 5.3696 -5.6736 1.0070 C 0 0 0 0 0 0 6.3617 -5.4142 2.1486 C 0 0 0 0 0 0 5.9192 -4.2543 3.0558 C 0 0 0 0 0 0 4.3859 -4.0508 3.1418 C 0 0 2 0 0 0 4.2081 -3.1841 3.7798 H 0 0 0 0 0 0 3.7135 -5.2502 3.8449 C 0 0 0 0 0 0 2.8974 -5.9441 3.1941 O 0 0 0 0 0 0 3.6414 1.7944 0.0257 H 0 0 0 0 0 0 3.3183 -0.6278 0.1975 H 0 0 0 0 0 0 -0.6202 -3.4819 0.1835 H 0 0 0 0 0 0 -0.6213 2.3510 -0.3454 H 0 0 0 0 0 0 2.5932 3.8682 -0.1293 H 0 0 0 0 0 0 1.6724 -3.9754 0.0433 H 0 0 0 0 0 0 2.7859 -2.7523 -0.5116 H 0 0 0 0 0 0 3.8246 -4.7721 -0.1288 H 0 0 0 0 0 0 5.1652 -3.6832 0.1733 H 0 0 0 0 0 0 4.6850 -6.4654 1.3174 H 0 0 0 0 0 0 5.8927 -6.0640 0.1344 H 0 0 0 0 0 0 6.4544 -6.3247 2.7430 H 0 0 0 0 0 0 7.3551 -5.2037 1.7532 H 0 0 0 0 0 0 6.3280 -4.3989 4.0571 H 0 0 0 0 0 0 6.3607 -3.3283 2.6891 H 0 0 0 0 0 0 4.0649 -5.4734 5.0240 O 0 5 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 9 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 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 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 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 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03863628 > 21_R_16_23_20_22 > 9.49627 > 8.96834e-05 > 1 > 21_R_16_23_20_22 > 21_R_16_23_20_22 > ZINC03863628-1387 $$$$ ZINC03863642 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9733 1.2127 -4.8780 C 0 0 0 0 0 0 -0.7972 2.0228 -3.5834 C 0 0 0 0 0 0 -0.4358 1.1546 -2.3760 C 0 0 0 0 0 0 -0.7029 -0.0460 -2.3653 O 0 0 0 0 0 0 0.1698 1.7775 -1.3611 N 0 0 0 0 0 0 0.5730 1.1640 -0.1047 C 0 0 0 0 0 0 -0.5358 1.2972 0.9485 C 0 0 0 0 0 0 -0.0387 0.9704 2.3231 C 0 0 0 0 0 0 -0.2791 -0.2229 3.0933 C 0 0 0 0 0 0 -0.9974 -1.4206 2.8695 C 0 0 0 0 0 0 -1.0598 -2.4483 3.8420 C 0 0 0 0 0 0 -0.3820 -2.2730 5.0724 C 0 0 0 0 0 0 0.3444 -1.0933 5.3279 C 0 0 0 0 0 0 0.3894 -0.0889 4.3468 C 0 0 0 0 0 0 0.9971 1.1399 4.2986 N 0 0 0 0 0 0 1.5785 1.6664 4.9432 H 0 0 0 0 0 0 0.7551 1.7765 3.1049 C 0 0 0 0 0 0 1.3874 3.1033 2.9742 C 0 0 0 0 0 0 1.2444 3.7484 1.9141 O 0 0 0 0 0 0 -1.8232 -3.6859 3.5759 N 0 3 0 0 0 0 -2.4170 -3.7851 2.5067 O 0 0 0 0 0 0 -1.8319 -4.5592 4.4389 O 0 5 0 0 0 0 -1.7927 0.4987 -4.7860 H 0 0 0 0 0 0 -1.1933 1.8667 -5.7211 H 0 0 0 0 0 0 -0.0690 0.6508 -5.1147 H 0 0 0 0 0 0 -1.7172 2.5606 -3.3538 H 0 0 0 0 0 0 -0.0186 2.7722 -3.7287 H 0 0 0 0 0 0 0.3449 2.7698 -1.4234 H 0 0 0 0 0 0 0.8579 0.1193 -0.2395 H 0 0 0 0 0 0 1.4682 1.6885 0.2325 H 0 0 0 0 0 0 -0.9151 2.3203 0.9475 H 0 0 0 0 0 0 -1.3794 0.6613 0.6808 H 0 0 0 0 0 0 -1.5071 -1.5440 1.9260 H 0 0 0 0 0 0 -0.4202 -3.0486 5.8239 H 0 0 0 0 0 0 0.8638 -0.9537 6.2634 H 0 0 0 0 0 0 2.0565 3.5079 3.9543 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 20 1 22 -1 36 -1 M END > ZINC03863642 > -38.3059 > 0.000135418 > 1 > ZINC03863642-1388 $$$$ ZINC03863667 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.5296 6.0133 -5.2358 C 0 0 0 0 0 0 6.7603 5.3366 -4.1578 N 0 0 0 0 0 0 5.3278 5.1867 -4.3105 C 0 0 0 0 0 0 4.7909 5.6683 -5.3082 O 0 0 0 0 0 0 4.6198 4.4142 -3.2959 C 0 0 0 0 0 0 3.3685 3.9646 -3.5712 C 0 0 0 0 0 0 2.5750 2.9851 -2.8100 C 0 0 0 0 0 0 1.2590 3.3021 -2.4048 C 0 0 0 0 0 0 0.4767 2.3627 -1.6973 C 0 0 0 0 0 0 1.0060 1.0902 -1.4031 C 0 0 0 0 0 0 2.3057 0.7682 -1.8219 C 0 0 0 0 0 0 3.0864 1.6975 -2.5220 C 0 0 0 0 0 0 4.3284 1.2852 -2.9086 O 0 0 0 0 0 0 2.8035 -0.4683 -1.5486 O 0 0 0 0 0 0 0.2915 0.1431 -0.7256 O 0 0 0 0 0 0 5.3068 4.1435 -2.0302 C 0 0 0 0 0 0 4.7504 3.8061 -0.9850 O 0 0 0 0 0 0 6.7463 4.2867 -2.0159 N 0 0 0 0 0 0 7.4043 4.8561 -3.0603 C 0 0 0 0 0 0 7.4964 3.8321 -0.8150 C 0 0 0 0 0 0 6.9240 6.3993 -6.0570 H 0 0 0 0 0 0 8.0756 6.8650 -4.8298 H 0 0 0 0 0 0 8.2452 5.3194 -5.6772 H 0 0 0 0 0 0 2.9295 4.2099 -4.5293 H 0 0 0 0 0 0 0.8423 4.2731 -2.6310 H 0 0 0 0 0 0 -0.5247 2.6285 -1.3909 H 0 0 0 0 0 0 4.3500 0.3744 -2.6215 H 0 0 0 0 0 0 2.1071 -0.9199 -1.0812 H 0 0 0 0 0 0 -0.5806 0.4198 -0.4832 H 0 0 0 0 0 0 9.2822 4.6369 -2.1929 H 0 0 0 0 0 0 7.9414 4.6864 -0.3046 H 0 0 0 0 0 0 6.8925 3.2984 -0.0795 H 0 0 0 0 0 0 8.2910 3.1442 -1.1033 H 0 0 0 0 0 0 8.7589 4.9749 -2.9924 N 0 3 0 0 0 0 9.2978 5.3877 -3.7449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 30 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03863667 > 20.3132 > 9.35108e-05 > 1 > ZINC03863667-1389 $$$$ ZINC03863742 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.0659 0.2063 4.1245 C 0 0 0 0 0 0 -5.4994 0.5894 2.8291 O 0 0 0 0 0 0 -4.5684 1.1114 1.9541 C 0 0 0 0 0 0 -3.2232 1.3789 2.3111 C 0 0 0 0 0 0 -2.3255 1.9146 1.3697 C 0 0 0 0 0 0 -2.7523 2.1927 0.0559 C 0 0 0 0 0 0 -4.0903 1.9274 -0.3012 C 0 0 0 0 0 0 -5.0048 1.3869 0.6372 C 0 0 0 0 0 0 -6.3238 1.1082 0.3406 O 0 0 0 0 0 0 -6.7542 1.2574 -1.0042 C 0 0 0 0 0 0 -1.8393 2.7564 -0.9410 C 0 0 0 0 0 0 -2.2224 3.6845 -1.8332 N 0 0 0 0 0 0 -1.1124 3.9598 -2.6279 N 0 0 0 0 0 0 -0.1332 3.1745 -2.1691 C 0 0 0 0 0 0 -0.5394 2.4593 -1.1130 N 0 0 0 0 0 0 0.2427 1.5133 -0.4149 N 0 0 0 0 0 0 1.5081 3.1374 -2.8021 S 0 0 0 0 0 0 1.1648 2.0442 -4.2189 C 0 0 0 0 0 0 0.6003 0.6514 -3.9413 C 0 0 0 0 0 0 0.7631 0.1734 -2.7965 O 0 0 0 0 0 0 -4.2785 -0.5471 4.0753 H 0 0 0 0 0 0 -4.7122 1.0653 4.6959 H 0 0 0 0 0 0 -5.9041 -0.2286 4.6687 H 0 0 0 0 0 0 -2.8506 1.1822 3.3035 H 0 0 0 0 0 0 -1.3044 2.1145 1.6590 H 0 0 0 0 0 0 -4.3876 2.1491 -1.3148 H 0 0 0 0 0 0 -6.6973 2.2975 -1.3276 H 0 0 0 0 0 0 -6.1694 0.6345 -1.6828 H 0 0 0 0 0 0 -7.7949 0.9443 -1.0851 H 0 0 0 0 0 0 0.3389 0.7408 -1.0817 H 0 0 0 0 0 0 1.1732 1.9016 -0.3824 H 0 0 0 0 0 0 0.4672 2.5580 -4.8800 H 0 0 0 0 0 0 2.0873 1.9133 -4.7814 H 0 0 0 0 0 0 0.0093 0.0842 -4.8821 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863742 > 2.52753 > 6.54781e-05 > 1 > ZINC03863742-1390 $$$$ ZINC03863752 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.7089 -5.3307 2.5585 C 0 0 0 0 0 0 4.7582 -5.7193 1.5937 C 0 0 0 0 0 0 4.5924 -4.9573 0.4177 C 0 0 0 0 0 0 5.4108 -3.8270 0.1974 C 0 0 0 0 0 0 6.3591 -3.4430 1.1653 C 0 0 0 0 0 0 6.5107 -4.1860 2.3561 C 0 0 0 0 0 0 7.5135 -3.7624 3.3949 C 0 0 0 0 0 0 7.6186 -4.4450 4.4378 O 0 0 0 0 0 0 3.6226 -5.3491 -0.5339 N 0 0 0 0 0 0 2.6243 -4.5729 -0.9865 C 0 0 0 0 0 0 1.8762 -5.2743 -1.8335 N 0 0 0 0 0 0 2.4599 -6.5319 -1.8520 N 0 0 0 0 0 0 3.4933 -6.5883 -1.0625 N 0 0 0 0 0 0 2.3252 -2.8952 -0.5101 S 0 0 0 0 0 0 0.7428 -2.6180 -1.3765 C 0 0 0 0 0 0 0.1263 -1.2379 -1.1457 C 0 0 0 0 0 0 -0.8898 -0.9154 -1.7577 O 0 0 0 0 0 0 0.7342 -0.4309 -0.2658 N 0 0 0 0 0 0 0.3155 0.8852 0.0889 C 0 0 0 0 0 0 1.3887 1.9036 0.4103 C 0 0 0 0 0 0 0.5417 1.3363 1.5163 C 0 0 0 0 0 0 5.8345 -5.9026 3.4674 H 0 0 0 0 0 0 4.1529 -6.5969 1.7657 H 0 0 0 0 0 0 5.3159 -3.2440 -0.7062 H 0 0 0 0 0 0 6.9818 -2.5729 1.0097 H 0 0 0 0 0 0 0.0207 -3.3696 -1.0558 H 0 0 0 0 0 0 0.8915 -2.7532 -2.4483 H 0 0 0 0 0 0 1.5663 -0.8021 0.1731 H 0 0 0 0 0 0 -0.5798 1.2694 -0.3997 H 0 0 0 0 0 0 2.4292 1.5868 0.3620 H 0 0 0 0 0 0 1.2048 2.9350 0.1153 H 0 0 0 0 0 0 -0.2079 1.9886 1.9602 H 0 0 0 0 0 0 1.0170 0.6408 2.2061 H 0 0 0 0 0 0 8.1997 -2.7388 3.1792 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863752 > 10.7589 > 8.70405e-05 > 1 > ZINC03863752-1391 $$$$ ZINC03863755 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -7.9176 0.4571 0.0561 C 0 0 0 0 0 0 -8.1176 -0.9267 -0.2008 O 0 0 0 0 0 0 -7.0053 -1.7427 -0.2625 C 0 0 0 0 0 0 -5.6822 -1.2725 -0.0896 C 0 0 0 0 0 0 -4.5884 -2.1582 -0.1538 C 0 0 0 0 0 0 -4.8104 -3.5262 -0.4054 C 0 0 0 0 0 0 -6.1244 -4.0208 -0.5869 C 0 0 0 0 0 0 -7.2116 -3.1199 -0.5150 C 0 0 0 0 0 0 -8.4837 -3.6031 -0.6871 O 0 0 0 0 0 0 -8.9932 -3.3732 -1.9895 C 0 0 0 0 0 0 -6.4154 -5.3459 -0.8434 O 0 0 0 0 0 0 -5.3361 -6.2623 -0.9427 C 0 0 0 0 0 0 -3.2269 -1.6602 0.0226 C 0 0 0 0 0 0 -2.1958 -2.0496 -0.7436 N 0 0 0 0 0 0 -1.0904 -1.3096 -0.3271 N 0 0 0 0 0 0 -1.5266 -0.5328 0.6698 C 0 0 0 0 0 0 -2.8127 -0.7773 0.9456 N 0 0 0 0 0 0 -3.5681 -0.1747 1.9766 N 0 0 0 0 0 0 -0.5386 0.6171 1.5622 S 0 0 0 0 0 0 -0.7951 2.0312 0.4395 C 0 0 0 0 0 0 -2.2311 2.4638 0.1433 C 0 0 0 0 0 0 -3.0631 2.3828 1.0740 O 0 0 0 0 0 0 -7.4363 0.6197 1.0217 H 0 0 0 0 0 0 -7.3210 0.9275 -0.7271 H 0 0 0 0 0 0 -8.8828 0.9622 0.0812 H 0 0 0 0 0 0 -5.4725 -0.2273 0.0876 H 0 0 0 0 0 0 -3.9476 -4.1721 -0.4575 H 0 0 0 0 0 0 -9.0911 -2.3081 -2.2026 H 0 0 0 0 0 0 -8.3494 -3.8223 -2.7472 H 0 0 0 0 0 0 -9.9812 -3.8239 -2.0787 H 0 0 0 0 0 0 -4.6599 -5.9955 -1.7561 H 0 0 0 0 0 0 -4.7751 -6.3199 -0.0089 H 0 0 0 0 0 0 -5.7280 -7.2571 -1.1532 H 0 0 0 0 0 0 -2.9596 -0.1374 2.7799 H 0 0 0 0 0 0 -3.6468 0.8073 1.6884 H 0 0 0 0 0 0 -0.2719 2.8939 0.8477 H 0 0 0 0 0 0 -0.3139 1.7953 -0.5096 H 0 0 0 0 0 0 -2.4887 2.8363 -1.0185 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 27 1 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 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 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 19 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 M CHG 1 38 -1 M END > ZINC03863755 > 4.83408 > 9.90402e-05 > 1 > ZINC03863755-1392 $$$$ ZINC03863759 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -4.4047 1.9784 1.6466 C 0 0 0 0 0 0 -3.7962 1.9311 0.2376 C 0 0 0 0 0 0 -2.4026 1.2784 0.2207 C 0 0 0 0 0 0 -1.2057 1.9536 0.3367 C 0 0 0 0 0 0 0.0887 1.2400 0.2238 C 0 0 0 0 0 0 0.2204 0.0207 0.0825 O 0 0 0 0 0 0 1.2030 1.9717 0.2456 N 0 0 0 0 0 0 1.2978 3.2932 0.3818 C 0 0 0 0 0 0 2.4111 3.8121 0.3333 O 0 0 0 0 0 0 0.1469 3.9882 0.5719 N 0 0 0 0 0 0 -1.0975 3.4181 0.5955 C 0 0 0 0 0 0 -2.0732 4.1336 0.8388 O 0 0 0 0 0 0 0.2649 5.4555 0.7582 C 0 0 0 0 0 0 0.2222 6.1934 -0.5686 C 0 0 0 0 0 0 -0.7467 7.0503 -0.9225 C 0 0 0 0 0 0 -2.4589 -0.1101 0.0325 N 0 0 0 0 0 0 -3.6308 -0.8787 0.1204 N 0 0 0 0 0 0 -3.8894 -1.9409 -0.6465 C 0 0 0 0 0 0 -4.8435 -2.6773 -0.4743 O 0 0 0 0 0 0 -3.0215 -2.1342 -1.6239 N 0 0 0 0 0 0 -5.4031 2.4154 1.6206 H 0 0 0 0 0 0 -4.4891 0.9850 2.0862 H 0 0 0 0 0 0 -3.7990 2.5885 2.3171 H 0 0 0 0 0 0 -3.7907 2.9181 -0.2210 H 0 0 0 0 0 0 -4.4785 1.3900 -0.4187 H 0 0 0 0 0 0 2.0734 1.4763 0.1355 H 0 0 0 0 0 0 -0.5071 5.8491 1.4223 H 0 0 0 0 0 0 1.1943 5.7244 1.2643 H 0 0 0 0 0 0 1.0384 6.0047 -1.2528 H 0 0 0 0 0 0 -1.5770 7.2604 -0.2630 H 0 0 0 0 0 0 -0.7258 7.5536 -1.8782 H 0 0 0 0 0 0 -1.5822 -0.6333 0.0644 H 0 0 0 0 0 0 -4.2582 -0.6452 0.8779 H 0 0 0 0 0 0 -2.3068 -1.4491 -1.7861 H 0 0 0 0 0 0 -3.1819 -2.9160 -2.2359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03863759 > -55.7677 > 4.16837e-05 > 1 > ZINC03863759-1393 $$$$ ZINC03863779 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 1.8307 2.0036 -1.7828 C 0 0 0 0 0 0 1.1929 2.1115 -0.3885 C 0 0 1 0 0 0 1.9576 1.9833 0.3786 H 0 0 0 0 0 0 0.4910 3.4487 -0.1291 C 0 0 0 0 0 0 -0.7623 3.4155 -0.0227 O 0 0 0 0 0 0 0.1562 1.1197 -0.1992 N 0 0 0 0 0 0 0.2670 -0.1626 0.1175 C 0 0 0 0 0 0 1.3228 -0.7926 0.1367 O 0 0 0 0 0 0 -0.9130 -0.7043 0.4203 N 0 0 0 0 0 0 -1.0943 -2.0962 0.7999 C 0 0 0 0 0 0 -2.5179 -2.5945 0.5960 C 0 0 0 0 0 0 -3.0345 -3.5858 1.4586 C 0 0 0 0 0 0 -4.3428 -4.0763 1.2740 C 0 0 0 0 0 0 -5.1335 -3.5739 0.2241 C 0 0 0 0 0 0 -4.6298 -2.5863 -0.6439 C 0 0 0 0 0 0 -3.3200 -2.0993 -0.4590 C 0 0 0 0 0 0 -6.7799 -4.2350 -0.0188 S 0 0 0 0 0 0 -7.4365 -4.4246 1.2812 O 0 0 0 0 0 0 -7.4390 -3.5036 -1.1087 O 0 0 0 0 0 0 -6.4633 -5.7884 -0.6291 N 0 0 0 0 0 0 2.5890 2.7767 -1.9101 H 0 0 0 0 0 0 2.3090 1.0354 -1.9264 H 0 0 0 0 0 0 1.0850 2.1417 -2.5656 H 0 0 0 0 0 0 -0.7132 1.6499 -0.1141 H 0 0 0 0 0 0 -1.7188 -0.1006 0.4171 H 0 0 0 0 0 0 -0.4246 -2.7325 0.2175 H 0 0 0 0 0 0 -0.8024 -2.2061 1.8453 H 0 0 0 0 0 0 -2.4271 -3.9741 2.2636 H 0 0 0 0 0 0 -4.7480 -4.8363 1.9262 H 0 0 0 0 0 0 -5.2447 -2.2099 -1.4485 H 0 0 0 0 0 0 -2.9334 -1.3512 -1.1372 H 0 0 0 0 0 0 -7.3342 -6.3130 -0.6154 H 0 0 0 0 0 0 -6.1149 -5.6936 -1.5801 H 0 0 0 0 0 0 1.2052 4.4671 -0.0509 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863779 > 2_S_6_4_1_3 > -91.6714 > 7.89131e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03863779-1394 $$$$ ZINC03863787 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.1706 5.7839 -9.2010 C 0 0 0 0 0 0 -1.6740 5.7031 -9.5125 C 0 0 0 0 0 0 -2.3066 4.5354 -8.8875 N 0 0 0 0 0 0 -2.3870 3.3274 -9.4573 C 0 0 0 0 0 0 -1.9739 3.0121 -10.5653 O 0 0 0 0 0 0 -3.0282 2.3191 -8.5114 C 0 0 0 0 0 0 -3.3838 3.1689 -7.2790 C 0 0 2 0 0 0 -4.4671 3.2361 -7.1617 H 0 0 0 0 0 0 -2.8181 4.5280 -7.6547 C 0 0 0 0 0 0 -2.7545 5.4243 -6.8195 O 0 0 0 0 0 0 -3.4598 3.0832 -4.7867 C 0 0 0 0 0 0 -2.5971 2.7517 -3.5872 C 0 0 0 0 0 0 -1.6901 3.7131 -3.0850 C 0 0 0 0 0 0 -0.8595 3.3971 -1.9905 C 0 0 0 0 0 0 -0.9370 2.1209 -1.4004 C 0 0 0 0 0 0 -1.8496 1.1647 -1.8841 C 0 0 0 0 0 0 -2.6806 1.4782 -2.9788 C 0 0 0 0 0 0 0.1315 1.6917 -0.0304 S 0 0 0 0 0 0 0.9092 0.5016 -0.3937 O 0 0 0 0 0 0 0.7760 2.9192 0.4508 O 0 0 0 0 0 0 -0.9673 1.2198 1.1752 N 0 0 0 0 0 0 0.0174 5.8781 -8.1312 H 0 0 0 0 0 0 0.3629 4.9059 -9.5680 H 0 0 0 0 0 0 0.2731 6.6552 -9.6853 H 0 0 0 0 0 0 -1.8197 5.6697 -10.5947 H 0 0 0 0 0 0 -2.1670 6.6188 -9.1789 H 0 0 0 0 0 0 -2.3236 1.5129 -8.3045 H 0 0 0 0 0 0 -3.9135 1.8922 -8.9857 H 0 0 0 0 0 0 -4.3938 2.5197 -4.7432 H 0 0 0 0 0 0 -3.7258 4.1418 -4.7562 H 0 0 0 0 0 0 -1.6196 4.7009 -3.5223 H 0 0 0 0 0 0 -0.1582 4.1226 -1.5998 H 0 0 0 0 0 0 -1.8937 0.1948 -1.4064 H 0 0 0 0 0 0 -3.3773 0.7294 -3.3310 H 0 0 0 0 0 0 -1.3415 2.0547 1.6214 H 0 0 0 0 0 0 -0.4614 0.6595 1.8596 H 0 0 0 0 0 0 -2.7160 2.7527 -6.0209 N 0 3 0 0 0 0 -1.8366 3.2527 -5.9628 H 0 0 0 0 0 0 -2.5323 1.7606 -6.0170 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 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 37 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03863787 > 7_R_37_9_6_8 > -21.5386 > 9.83987e-05 > 1 > 7_R_37_9_6_8 > 7_R_37_9_6_8 > ZINC03863787-1395 $$$$ ZINC03863788 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.4049 -7.2547 -2.4742 C 0 0 0 0 0 0 4.1441 -5.8540 -3.0502 C 0 0 0 0 0 0 2.8274 -5.3385 -2.6551 N 0 0 0 0 0 0 1.7134 -5.4816 -3.3828 C 0 0 0 0 0 0 1.6101 -6.0587 -4.4571 O 0 0 0 0 0 0 0.5368 -4.7684 -2.7271 C 0 0 0 0 0 0 1.1387 -4.2264 -1.4192 C 0 0 1 0 0 0 0.6984 -4.7342 -0.5589 H 0 0 0 0 0 0 2.6008 -4.6162 -1.5555 C 0 0 0 0 0 0 3.4351 -4.1703 -0.7745 O 0 0 0 0 0 0 1.0489 -2.2682 0.1237 C 0 0 0 0 0 0 1.1594 -0.7580 0.1281 C 0 0 0 0 0 0 -0.0057 0.0422 0.0962 C 0 0 0 0 0 0 0.1055 1.4473 0.0658 C 0 0 0 0 0 0 1.3774 2.0499 0.0657 C 0 0 0 0 0 0 2.5422 1.2602 0.1140 C 0 0 0 0 0 0 2.4335 -0.1452 0.1451 C 0 0 0 0 0 0 1.4969 3.8342 -0.0058 S 0 0 0 0 0 0 2.8858 4.2128 0.2797 O 0 0 0 0 0 0 0.7984 4.3058 -1.2070 O 0 0 0 0 0 0 0.5772 4.3305 1.3326 N 0 0 0 0 0 0 4.3894 -7.2530 -1.3837 H 0 0 0 0 0 0 3.6645 -7.9755 -2.8241 H 0 0 0 0 0 0 5.3844 -7.6215 -2.7845 H 0 0 0 0 0 0 4.2227 -5.8907 -4.1391 H 0 0 0 0 0 0 4.9321 -5.1729 -2.7224 H 0 0 0 0 0 0 -0.2643 -5.4866 -2.5447 H 0 0 0 0 0 0 0.1613 -3.9931 -3.3959 H 0 0 0 0 0 0 1.8661 -2.6903 0.7124 H 0 0 0 0 0 0 0.1187 -2.5766 0.6047 H 0 0 0 0 0 0 -0.9933 -0.3989 0.1000 H 0 0 0 0 0 0 -0.7728 2.0786 0.0366 H 0 0 0 0 0 0 3.5115 1.7411 0.1221 H 0 0 0 0 0 0 3.3400 -0.7353 0.1871 H 0 0 0 0 0 0 1.1474 4.2438 2.1714 H 0 0 0 0 0 0 0.3172 5.3056 1.1910 H 0 0 0 0 0 0 1.0908 -2.7504 -1.2732 N 0 3 0 0 0 0 0.2969 -2.3619 -1.7601 H 0 0 0 0 0 0 1.9421 -2.3761 -1.6754 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 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 37 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC03863788 > 7_S_37_9_6_8 > -21.3567 > 4.13149e-05 > 1 > 7_S_37_9_6_8 > 7_S_37_9_6_8 > ZINC03863788-1396 $$$$ ZINC03863797 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 2.7345 7.8997 -0.8880 C 0 0 0 0 0 0 3.8689 7.2583 -0.0648 C 0 0 0 0 0 0 4.9698 8.2880 0.2387 C 0 0 0 0 0 0 3.3724 6.5282 1.2164 C 0 0 1 0 0 0 4.2269 6.0805 1.7262 H 0 0 0 0 0 0 2.6073 7.3526 2.2697 C 0 0 0 0 0 0 1.3621 7.1713 2.3280 O 0 0 0 0 0 0 2.4378 5.4743 0.8897 N 0 0 0 0 0 0 2.6729 4.2324 0.4913 C 0 0 0 0 0 0 3.7731 3.8271 0.1196 O 0 0 0 0 0 0 1.5622 3.4860 0.5685 N 0 0 0 0 0 0 1.3848 2.1076 0.2806 C 0 0 0 0 0 0 2.2426 1.3713 -0.5746 C 0 0 0 0 0 0 2.0011 0.0048 -0.8195 C 0 0 0 0 0 0 0.8962 -0.6256 -0.2178 C 0 0 0 0 0 0 0.0287 0.0973 0.6209 C 0 0 0 0 0 0 0.2706 1.4641 0.8634 C 0 0 0 0 0 0 0.5971 -2.3710 -0.4838 S 0 0 0 0 0 0 -0.8094 -2.5798 -0.8510 O 0 0 0 0 0 0 1.6876 -2.9317 -1.2923 O 0 0 0 0 0 0 0.7905 -3.0181 1.0751 N 0 0 0 0 0 0 2.2216 8.6721 -0.3135 H 0 0 0 0 0 0 3.1183 8.3595 -1.7980 H 0 0 0 0 0 0 1.9898 7.1605 -1.1819 H 0 0 0 0 0 0 4.3297 6.4989 -0.6975 H 0 0 0 0 0 0 5.7901 7.8281 0.7900 H 0 0 0 0 0 0 5.3791 8.7162 -0.6756 H 0 0 0 0 0 0 4.5856 9.1055 0.8505 H 0 0 0 0 0 0 1.5496 5.7826 1.2907 H 0 0 0 0 0 0 0.7754 3.9672 0.9725 H 0 0 0 0 0 0 3.0916 1.8388 -1.0522 H 0 0 0 0 0 0 2.6605 -0.5576 -1.4639 H 0 0 0 0 0 0 -0.8135 -0.4052 1.0736 H 0 0 0 0 0 0 -0.3980 2.0124 1.5117 H 0 0 0 0 0 0 0.4670 -3.9819 1.0587 H 0 0 0 0 0 0 1.7764 -2.9727 1.3227 H 0 0 0 0 0 0 3.2653 8.0986 3.0214 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 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 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03863797 > 4_S_8_6_2_5 > -71.0138 > 9.57333e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03863797-1397 $$$$ ZINC03863801 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 4.5663 6.8561 -0.4916 C 0 0 0 0 0 0 3.3587 6.5300 0.4009 C 0 0 1 0 0 0 3.6959 6.3303 1.4188 H 0 0 0 0 0 0 2.3083 7.6444 0.4691 C 0 0 0 0 0 0 1.1878 7.3946 -0.0473 O 0 0 0 0 0 0 2.6263 5.3850 -0.0941 N 0 0 0 0 0 0 2.8517 4.0927 0.1005 C 0 0 0 0 0 0 3.8932 3.6408 0.5739 O 0 0 0 0 0 0 1.7900 3.3602 -0.2648 N 0 0 0 0 0 0 1.5966 1.9564 -0.1833 C 0 0 0 0 0 0 2.6618 1.0231 -0.1232 C 0 0 0 0 0 0 2.3940 -0.3584 -0.0497 C 0 0 0 0 0 0 1.0612 -0.8098 -0.0457 C 0 0 0 0 0 0 -0.0048 0.1050 -0.1201 C 0 0 0 0 0 0 0.2648 1.4859 -0.1954 C 0 0 0 0 0 0 0.7004 -2.5586 0.0892 S 0 0 0 0 0 0 -0.2766 -2.9412 -0.9383 O 0 0 0 0 0 0 1.9564 -3.3005 0.2612 O 0 0 0 0 0 0 -0.1060 -2.6528 1.5815 N 0 0 0 0 0 0 4.2510 7.0746 -1.5118 H 0 0 0 0 0 0 5.0877 7.7354 -0.1123 H 0 0 0 0 0 0 5.2744 6.0285 -0.5173 H 0 0 0 0 0 0 1.7198 5.7590 -0.3822 H 0 0 0 0 0 0 0.9965 3.9083 -0.5539 H 0 0 0 0 0 0 3.6919 1.3491 -0.1330 H 0 0 0 0 0 0 3.2061 -1.0681 0.0053 H 0 0 0 0 0 0 -1.0207 -0.2619 -0.1153 H 0 0 0 0 0 0 -0.5591 2.1832 -0.2488 H 0 0 0 0 0 0 -0.5077 -3.5831 1.6646 H 0 0 0 0 0 0 0.5692 -2.4838 2.3237 H 0 0 0 0 0 0 2.6371 8.7123 1.0207 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863801 > 2_S_6_4_1_3 > -79.9224 > 0.000115615 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03863801-1398 $$$$ ZINC03863806 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.2897 0.5791 8.4006 C 0 0 0 0 0 0 -6.3302 0.5752 7.2188 C 0 0 0 0 0 0 -5.1286 0.7435 7.4148 O 0 0 0 0 0 0 -6.8821 0.3701 6.0096 N 0 0 0 0 0 0 -6.2421 0.3011 4.7417 C 0 0 0 0 0 0 -6.9209 -0.3607 3.6971 C 0 0 0 0 0 0 -6.3376 -0.4667 2.4196 C 0 0 0 0 0 0 -5.0748 0.0986 2.1630 C 0 0 0 0 0 0 -4.3930 0.7712 3.2019 C 0 0 0 0 0 0 -4.9796 0.8831 4.4773 C 0 0 0 0 0 0 -3.0238 1.3633 2.9525 C 0 0 0 0 0 0 -3.4726 0.7836 0.5517 C 0 0 0 0 0 0 -4.5188 -0.0671 0.9150 O 0 0 0 0 0 0 -0.9931 1.1528 1.4541 C 0 0 0 0 0 0 -0.1224 0.4373 2.5296 C 0 0 0 0 0 0 -0.6327 -0.8737 2.7473 O 0 0 0 0 0 0 -0.7972 2.6964 1.5371 C 0 0 0 0 0 0 -1.7714 3.3788 0.7645 O 0 0 0 0 0 0 -0.5379 0.6537 0.0440 C 0 0 0 0 0 0 0.8435 0.8714 -0.1909 O 0 0 0 0 0 0 -7.7796 -0.3893 8.5016 H 0 0 0 0 0 0 -6.7508 0.7827 9.3267 H 0 0 0 0 0 0 -8.0511 1.3493 8.2772 H 0 0 0 0 0 0 -7.8716 0.1760 6.0173 H 0 0 0 0 0 0 -7.8898 -0.8083 3.8682 H 0 0 0 0 0 0 -6.8633 -0.9917 1.6344 H 0 0 0 0 0 0 -4.4469 1.4201 5.2481 H 0 0 0 0 0 0 -2.4057 1.2044 3.8361 H 0 0 0 0 0 0 -3.1544 2.4380 2.8248 H 0 0 0 0 0 0 -3.8448 1.7959 0.3796 H 0 0 0 0 0 0 -3.0790 0.3878 -0.3821 H 0 0 0 0 0 0 -0.1392 0.9717 3.4808 H 0 0 0 0 0 0 0.9305 0.3869 2.2462 H 0 0 0 0 0 0 0.0133 -1.3840 3.2302 H 0 0 0 0 0 0 -0.8529 3.0572 2.5652 H 0 0 0 0 0 0 0.1976 2.9751 1.1836 H 0 0 0 0 0 0 -1.4889 4.2781 0.6273 H 0 0 0 0 0 0 -0.7391 -0.4130 -0.0734 H 0 0 0 0 0 0 -1.0719 1.1778 -0.7499 H 0 0 0 0 0 0 1.0771 0.5672 -1.0607 H 0 0 0 0 0 0 -2.4101 0.7488 1.7523 N 0 3 1 0 0 0 -2.2528 -0.2217 2.0137 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 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 19 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03863806 > 41_R_12_14_11_42 > 27.732 > 6.2623e-05 > 1 > 41_R_12_14_11_42 > 41_R_12_14_11_42 > ZINC03863806-1399 $$$$ ZINC03863810 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 3.1378 8.3436 -2.8697 C 0 0 0 0 0 0 3.4909 7.2902 -1.8091 C 0 0 0 0 0 0 4.9874 6.9445 -1.8735 C 0 0 0 0 0 0 3.0618 7.7671 -0.4035 C 0 0 0 0 0 0 3.1532 6.7112 0.7213 C 0 0 1 0 0 0 4.1736 6.3444 0.8368 H 0 0 0 0 0 0 2.7030 7.2694 2.0792 C 0 0 0 0 0 0 1.5712 6.9039 2.4935 O 0 0 0 0 0 0 2.2330 5.6142 0.5027 N 0 0 0 0 0 0 2.5133 4.3731 0.1267 C 0 0 0 0 0 0 3.5284 4.0507 -0.4886 O 0 0 0 0 0 0 1.5583 3.5238 0.5309 N 0 0 0 0 0 0 1.4880 2.1158 0.3713 C 0 0 0 0 0 0 2.1607 1.4140 -0.6601 C 0 0 0 0 0 0 2.0405 0.0137 -0.7629 C 0 0 0 0 0 0 1.2393 -0.6855 0.1588 C 0 0 0 0 0 0 0.5545 0.0010 1.1778 C 0 0 0 0 0 0 0.6745 1.4013 1.2783 C 0 0 0 0 0 0 1.1094 -2.4693 0.0703 S 0 0 0 0 0 0 -0.3057 -2.8615 0.0878 O 0 0 0 0 0 0 2.0267 -2.9714 -0.9612 O 0 0 0 0 0 0 1.7653 -2.9601 1.5588 N 0 0 0 0 0 0 2.0687 8.5578 -2.8668 H 0 0 0 0 0 0 3.6652 9.2801 -2.6861 H 0 0 0 0 0 0 3.4012 7.9996 -3.8699 H 0 0 0 0 0 0 2.9287 6.3879 -2.0516 H 0 0 0 0 0 0 5.2306 6.1210 -1.2015 H 0 0 0 0 0 0 5.2777 6.6325 -2.8764 H 0 0 0 0 0 0 5.6055 7.7968 -1.5912 H 0 0 0 0 0 0 2.0348 8.1334 -0.4406 H 0 0 0 0 0 0 3.6653 8.6294 -0.1149 H 0 0 0 0 0 0 1.4710 5.7984 1.1582 H 0 0 0 0 0 0 0.8573 3.9469 1.1174 H 0 0 0 0 0 0 2.7747 1.9350 -1.3806 H 0 0 0 0 0 0 2.5618 -0.5218 -1.5424 H 0 0 0 0 0 0 -0.0541 -0.5543 1.8764 H 0 0 0 0 0 0 0.1498 1.9225 2.0664 H 0 0 0 0 0 0 2.7667 -2.7805 1.5446 H 0 0 0 0 0 0 1.5786 -3.9528 1.6740 H 0 0 0 0 0 0 3.4803 8.0420 2.6723 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03863810 > 5_S_9_7_4_6 > -76.3997 > 7.98518e-05 > 1 > 5_S_9_7_4_6 > 5_S_9_7_4_6 > ZINC03863810-1400 $$$$ ZINC03863824 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.9416 -6.4961 -1.8072 C 0 0 0 0 0 0 5.2387 -5.4393 -1.1673 O 0 0 0 0 0 0 4.2016 -5.7662 -0.3243 C 0 0 0 0 0 0 3.7549 -7.0884 -0.0802 C 0 0 0 0 0 0 2.6819 -7.3199 0.8003 C 0 0 0 0 0 0 2.0588 -6.2327 1.4316 C 0 0 0 0 0 0 2.4792 -4.8899 1.2114 C 0 0 0 0 0 0 3.5615 -4.6913 0.3230 C 0 0 0 0 0 0 1.6411 -4.0177 1.9946 C 0 0 0 0 0 0 0.7505 -4.8307 2.6557 C 0 0 0 0 0 0 1.0069 -6.1495 2.3182 N 0 0 0 0 0 0 0.4878 -6.9373 2.6846 H 0 0 0 0 0 0 1.7295 -2.5219 2.0432 C 0 0 1 0 0 0 2.7777 -2.2182 2.0607 H 0 0 0 0 0 0 0.9806 -1.8567 0.8789 C 0 0 0 0 0 0 -0.3714 0.2022 0.5794 C 0 0 0 0 0 0 -0.5355 1.6550 1.0529 C 0 0 0 0 0 0 0.6981 2.5185 0.7166 C 0 0 0 0 0 0 1.9703 1.8271 1.2495 C 0 0 0 0 0 0 2.0799 0.3724 0.7677 C 0 0 0 0 0 0 0.5528 3.9022 1.3575 C 0 0 0 0 0 0 0.4600 4.0035 2.5722 O 0 0 0 0 0 0 0.5312 4.9709 0.5737 N 0 0 0 0 0 0 1.1111 -2.0843 3.2381 O 0 0 0 0 0 0 5.2873 -7.0695 -2.4652 H 0 0 0 0 0 0 6.7401 -6.0786 -2.4205 H 0 0 0 0 0 0 6.4019 -7.1671 -1.0805 H 0 0 0 0 0 0 4.2193 -7.9402 -0.5556 H 0 0 0 0 0 0 2.3460 -8.3298 0.9839 H 0 0 0 0 0 0 3.9272 -3.6969 0.1276 H 0 0 0 0 0 0 -0.0496 -4.5766 3.3402 H 0 0 0 0 0 0 -0.0169 -2.2975 0.8227 H 0 0 0 0 0 0 1.4620 -2.0608 -0.0793 H 0 0 0 0 0 0 -1.2441 -0.3717 0.8973 H 0 0 0 0 0 0 -0.3459 0.1603 -0.5112 H 0 0 0 0 0 0 -1.4268 2.0918 0.5983 H 0 0 0 0 0 0 -0.7193 1.6642 2.1300 H 0 0 0 0 0 0 0.7756 2.6267 -0.3666 H 0 0 0 0 0 0 1.9815 1.8472 2.3419 H 0 0 0 0 0 0 2.8533 2.3870 0.9350 H 0 0 0 0 0 0 2.9697 -0.0786 1.2086 H 0 0 0 0 0 0 2.2200 0.3466 -0.3146 H 0 0 0 0 0 0 0.6057 4.9111 -0.4287 H 0 0 0 0 0 0 0.4342 5.8695 1.0258 H 0 0 0 0 0 0 1.5089 -2.5520 3.9660 H 0 0 0 0 0 0 0.8660 -0.4021 1.1361 N 0 3 0 0 0 0 0.7792 -0.3869 2.1504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863824 > 13_S_24_15_9_14 > -12.5927 > 5.43469e-05 > 1 > 13_S_24_15_9_14 > 13_S_24_15_9_14 > ZINC03863824-1401 $$$$ ZINC03863825 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.1032 2.7903 -1.0086 C 0 0 0 0 0 0 -1.9804 1.9447 -0.7977 O 0 0 0 0 0 0 -0.7635 2.5332 -0.5412 C 0 0 0 0 0 0 -0.5577 3.9306 -0.4299 C 0 0 0 0 0 0 0.7283 4.4359 -0.1630 C 0 0 0 0 0 0 1.8019 3.5461 -0.0069 C 0 0 0 0 0 0 1.6345 2.1357 -0.1113 C 0 0 0 0 0 0 0.3306 1.6601 -0.3826 C 0 0 0 0 0 0 2.9146 1.5096 0.1032 C 0 0 0 0 0 0 3.8090 2.5293 0.3295 C 0 0 0 0 0 0 3.1400 3.7403 0.2595 N 0 0 0 0 0 0 3.5866 4.6401 0.3838 H 0 0 0 0 0 0 3.1853 0.0350 0.0976 C 0 0 2 0 0 0 2.6208 -0.4371 -0.7085 H 0 0 0 0 0 0 2.8697 -0.6196 1.4506 C 0 0 0 0 0 0 3.8543 -2.4416 2.8171 C 0 0 0 0 0 0 4.5979 -3.7843 2.7386 C 0 0 0 0 0 0 3.7553 -4.8752 2.0454 C 0 0 0 0 0 0 3.2614 -4.3532 0.6800 C 0 0 0 0 0 0 2.5443 -3.0004 0.8059 C 0 0 0 0 0 0 4.6033 -6.1348 1.8430 C 0 0 0 0 0 0 5.6158 -6.0835 1.1599 O 0 0 0 0 0 0 4.2170 -7.2649 2.4179 N 0 0 0 0 0 0 4.5661 -0.1567 -0.1438 O 0 0 0 0 0 0 -3.3235 3.3891 -0.1238 H 0 0 0 0 0 0 -2.9510 3.4506 -1.8635 H 0 0 0 0 0 0 -3.9808 2.1787 -1.2182 H 0 0 0 0 0 0 -1.3697 4.6338 -0.5459 H 0 0 0 0 0 0 0.8800 5.5020 -0.0804 H 0 0 0 0 0 0 0.1486 0.6029 -0.4819 H 0 0 0 0 0 0 4.8713 2.4913 0.5377 H 0 0 0 0 0 0 3.3472 -0.0260 2.2329 H 0 0 0 0 0 0 1.7993 -0.6072 1.6647 H 0 0 0 0 0 0 4.5191 -1.6972 3.2597 H 0 0 0 0 0 0 2.9898 -2.5259 3.4783 H 0 0 0 0 0 0 4.8721 -4.1124 3.7431 H 0 0 0 0 0 0 5.5418 -3.6428 2.2068 H 0 0 0 0 0 0 2.8937 -5.1146 2.6709 H 0 0 0 0 0 0 2.5903 -5.0852 0.2265 H 0 0 0 0 0 0 4.1009 -4.2535 -0.0122 H 0 0 0 0 0 0 1.6196 -3.1189 1.3740 H 0 0 0 0 0 0 2.2577 -2.6596 -0.1896 H 0 0 0 0 0 0 3.3872 -7.3302 2.9847 H 0 0 0 0 0 0 4.7969 -8.0785 2.2661 H 0 0 0 0 0 0 4.7963 0.3152 -0.9383 H 0 0 0 0 0 0 3.4167 -1.9964 1.4694 N 0 3 0 0 0 0 4.2545 -1.8840 0.9019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03863825 > 13_R_24_15_9_14 > -12.5927 > 6.85302e-05 > 1 > 13_R_24_15_9_14 > 13_R_24_15_9_14 > ZINC03863825-1402 $$$$ ZINC03863829 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 0.6678 2.2220 -0.2014 C 0 0 0 0 0 0 -0.4703 1.2330 0.1193 C 0 0 0 0 0 0 -1.6389 1.4639 -0.8561 C 0 0 0 0 0 0 -0.9265 1.2944 1.6057 C 0 0 1 0 0 0 -1.4369 2.2375 1.8088 H 0 0 0 0 0 0 -1.8476 0.1408 2.0484 C 0 0 0 0 0 0 -1.2914 -0.8380 2.6127 O 0 0 0 0 0 0 0.1932 1.1336 2.5099 N 0 0 0 0 0 0 0.7940 2.0629 3.2403 C 0 0 0 0 0 0 0.7623 3.2707 3.0116 O 0 0 0 0 0 0 1.4317 1.5330 4.2835 N 0 0 0 0 0 0 2.1069 2.3138 5.3065 C 0 0 0 0 0 0 2.3303 1.5411 6.5989 C 0 0 0 0 0 0 1.4278 0.5327 7.0127 C 0 0 0 0 0 0 1.6445 -0.1612 8.2201 C 0 0 0 0 0 0 2.7608 0.1576 9.0168 C 0 0 0 0 0 0 3.6577 1.1675 8.6203 C 0 0 0 0 0 0 3.4420 1.8567 7.4100 C 0 0 0 0 0 0 3.0114 -0.6826 10.5798 S 0 0 0 0 0 0 3.4589 -2.0595 10.3365 O 0 0 0 0 0 0 3.7579 0.2098 11.4769 O 0 0 0 0 0 0 1.4417 -0.7849 11.2253 N 0 0 0 0 0 0 1.5710 1.9890 0.3618 H 0 0 0 0 0 0 0.9324 2.1944 -1.2580 H 0 0 0 0 0 0 0.3782 3.2432 0.0486 H 0 0 0 0 0 0 -0.0922 0.2259 -0.0647 H 0 0 0 0 0 0 -1.3133 1.3971 -1.8936 H 0 0 0 0 0 0 -2.4241 0.7199 -0.7142 H 0 0 0 0 0 0 -2.0893 2.4447 -0.7031 H 0 0 0 0 0 0 0.1178 0.1694 2.8395 H 0 0 0 0 0 0 1.3895 0.5336 4.3974 H 0 0 0 0 0 0 3.0600 2.6588 4.9035 H 0 0 0 0 0 0 1.5204 3.2052 5.5388 H 0 0 0 0 0 0 0.5584 0.2907 6.4159 H 0 0 0 0 0 0 0.9584 -0.9322 8.5397 H 0 0 0 0 0 0 4.5025 1.4083 9.2490 H 0 0 0 0 0 0 4.1303 2.6327 7.1070 H 0 0 0 0 0 0 1.4583 -1.4428 12.0003 H 0 0 0 0 0 0 1.1557 0.1408 11.5350 H 0 0 0 0 0 0 -3.0745 0.2697 1.8689 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03863829 > 4_S_8_6_2_5 > -83.7553 > 7.79916e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03863829-1403 $$$$ ZINC03863832 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -2.0947 0.7779 -0.1348 C 0 0 0 0 0 0 -1.2836 0.7772 1.1689 C 0 0 0 0 0 0 -1.0318 2.1845 1.7547 C 0 0 1 0 0 0 -0.6576 2.8100 0.9419 H 0 0 0 0 0 0 -2.3403 2.8289 2.2626 C 0 0 0 0 0 0 0.0972 2.1754 2.8246 C 0 0 1 0 0 0 0.9585 1.6230 2.4456 H 0 0 0 0 0 0 0.6276 3.5591 3.2372 C 0 0 0 0 0 0 0.3332 3.9529 4.3968 O 0 0 0 0 0 0 -0.3309 1.5919 4.0792 N 0 0 0 0 0 0 -0.2169 0.3423 4.5077 C 0 0 0 0 0 0 0.0305 -0.6187 3.7808 O 0 0 0 0 0 0 -0.3776 0.2773 5.8369 N 0 0 0 0 0 0 -0.2994 -0.8505 6.6946 C 0 0 0 0 0 0 -0.0326 -0.6074 8.0601 C 0 0 0 0 0 0 0.0553 -1.6785 8.9713 C 0 0 0 0 0 0 -0.1376 -2.9962 8.5182 C 0 0 0 0 0 0 -0.4211 -3.2538 7.1641 C 0 0 0 0 0 0 -0.5072 -2.1815 6.2539 C 0 0 0 0 0 0 0.0176 -4.3489 9.6812 S 0 0 0 0 0 0 -0.8014 -4.0740 10.8688 O 0 0 0 0 0 0 -0.0902 -5.6235 8.9592 O 0 0 0 0 0 0 1.6390 -4.2260 10.1734 N 0 0 0 0 0 0 -2.1737 -0.2318 -0.5371 H 0 0 0 0 0 0 -3.1068 1.1491 0.0218 H 0 0 0 0 0 0 -1.6181 1.4016 -0.8913 H 0 0 0 0 0 0 -1.7798 0.1494 1.9093 H 0 0 0 0 0 0 -0.3231 0.2988 0.9729 H 0 0 0 0 0 0 -3.0615 2.9618 1.4581 H 0 0 0 0 0 0 -2.8082 2.2225 3.0377 H 0 0 0 0 0 0 -2.1512 3.8160 2.6862 H 0 0 0 0 0 0 -0.3766 2.3831 4.7234 H 0 0 0 0 0 0 -0.4734 1.1759 6.2809 H 0 0 0 0 0 0 0.1207 0.4022 8.4140 H 0 0 0 0 0 0 0.2730 -1.5021 10.0145 H 0 0 0 0 0 0 -0.5695 -4.2685 6.8256 H 0 0 0 0 0 0 -0.7331 -2.3983 5.2197 H 0 0 0 0 0 0 1.7760 -4.8473 10.9664 H 0 0 0 0 0 0 2.2338 -4.4989 9.3943 H 0 0 0 0 0 0 1.3139 4.1877 2.4079 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC03863832 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > -66.6209 > 7.25274e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC03863832-1404 $$$$ ZINC03863838 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5448 1.4917 0.1890 C 0 0 0 0 0 0 -1.2086 0.9364 0.2302 N 0 0 0 0 0 0 -0.1413 1.1098 -0.5623 C 0 0 0 0 0 0 0.8758 0.3678 -0.1403 N 0 0 0 0 0 0 0.3794 -0.2765 0.9757 N 0 0 0 0 0 0 -0.8597 0.0525 1.1978 N 0 0 0 0 0 0 -0.1183 2.1509 -1.9903 S 0 0 0 0 0 0 1.6265 2.6889 -1.9258 C 0 0 0 0 0 0 1.9847 3.5389 -0.7037 C 0 0 0 0 0 0 3.1514 3.6195 -0.3272 O 0 0 0 0 0 0 0.9808 4.1766 -0.0959 N 0 0 0 0 0 0 1.0709 4.9174 1.1518 C 0 0 0 0 0 0 -0.2438 4.8984 1.9141 C 0 0 0 0 0 0 -0.2428 4.9575 3.3235 C 0 0 0 0 0 0 -1.4582 4.9211 4.0354 C 0 0 0 0 0 0 -2.6806 4.8196 3.3413 C 0 0 0 0 0 0 -2.6986 4.7624 1.9316 C 0 0 0 0 0 0 -1.4774 4.8181 1.2280 C 0 0 0 0 0 0 -3.9950 4.6205 1.1819 C 0 0 0 0 0 0 -3.9464 4.4741 -0.0609 O 0 0 0 0 0 0 -2.5968 2.3129 -0.5252 H 0 0 0 0 0 0 -3.2574 0.7230 -0.1062 H 0 0 0 0 0 0 -2.8185 1.8713 1.1735 H 0 0 0 0 0 0 2.2792 1.8160 -1.9588 H 0 0 0 0 0 0 1.8418 3.2734 -2.8195 H 0 0 0 0 0 0 0.0553 4.0719 -0.4877 H 0 0 0 0 0 0 1.8584 4.4994 1.7822 H 0 0 0 0 0 0 1.3441 5.9508 0.9370 H 0 0 0 0 0 0 0.6893 5.0228 3.8647 H 0 0 0 0 0 0 -1.4587 4.9612 5.1141 H 0 0 0 0 0 0 -3.6177 4.7781 3.8786 H 0 0 0 0 0 0 -1.5204 4.7932 0.1493 H 0 0 0 0 0 0 -5.0674 4.6115 1.8239 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863838 > -38.6132 > 6.84529e-05 > 1 > ZINC03863838-1405 $$$$ ZINC03863923 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3178 -1.6052 -2.9914 C 0 0 0 0 0 0 4.1622 -1.6164 -1.8492 O 0 0 0 0 0 0 3.8192 -0.8119 -0.7808 C 0 0 0 0 0 0 2.7095 0.0692 -0.7855 C 0 0 0 0 0 0 2.4119 0.8601 0.3418 C 0 0 0 0 0 0 3.2293 0.7795 1.4837 C 0 0 0 0 0 0 4.3363 -0.0890 1.4991 C 0 0 0 0 0 0 4.6380 -0.8891 0.3689 C 0 0 0 0 0 0 5.7029 -1.7618 0.3114 O 0 0 0 0 0 0 6.5558 -1.8810 1.4473 C 0 0 0 0 0 0 7.6445 -2.9094 1.1338 C 0 0 0 0 0 0 8.5254 -3.1761 1.9433 O 0 0 0 0 0 0 7.5925 -3.5001 -0.0544 N 0 0 0 0 0 0 1.2204 1.7980 0.3176 C 0 0 0 0 0 0 0.0099 1.1568 -0.1517 N 0 0 0 0 0 0 -1.1722 1.7585 -0.3682 C 0 0 0 0 0 0 -2.2854 1.0334 -0.5123 N 0 0 0 0 0 0 -2.6607 3.1977 -0.6249 N 0 0 0 0 0 0 -1.3374 3.0859 -0.4272 N 0 0 0 0 0 0 3.7003 -2.3103 -3.7290 H 0 0 0 0 0 0 2.3011 -1.9112 -2.7400 H 0 0 0 0 0 0 3.2934 -0.6202 -3.4595 H 0 0 0 0 0 0 2.0631 0.1611 -1.6455 H 0 0 0 0 0 0 3.0070 1.3824 2.3523 H 0 0 0 0 0 0 4.9375 -0.1231 2.3939 H 0 0 0 0 0 0 7.0293 -0.9261 1.6799 H 0 0 0 0 0 0 5.9957 -2.2175 2.3209 H 0 0 0 0 0 0 6.8350 -3.2230 -0.6664 H 0 0 0 0 0 0 8.2829 -4.1842 -0.3089 H 0 0 0 0 0 0 1.4544 2.6440 -0.3305 H 0 0 0 0 0 0 1.0385 2.2028 1.3144 H 0 0 0 0 0 0 -0.1050 0.1686 -0.0168 H 0 0 0 0 0 0 -3.2234 1.9762 -0.6724 N 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863923 > -35.6353 > 0.000146979 > 1 > ZINC03863923-1406 $$$$ ZINC03864005 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.4929 8.1021 5.2955 C 0 0 0 0 0 0 -2.9880 8.0106 3.8483 C 0 0 0 0 0 0 -3.9085 7.1382 2.9781 C 0 0 0 0 0 0 -3.3716 7.0176 1.5406 C 0 0 0 0 0 0 -1.0654 7.3347 2.3265 C 0 0 0 0 0 0 -1.5521 7.4639 3.7809 C 0 0 0 0 0 0 -1.5174 6.1969 0.1439 C 0 0 0 0 0 0 -0.2847 5.3397 0.1074 C 0 0 0 0 0 0 1.0385 5.6834 0.0067 C 0 0 0 0 0 0 1.7936 4.5076 -0.0046 N 0 0 0 0 0 0 1.0100 3.4867 0.0899 N 0 0 0 0 0 0 -0.2590 3.9518 0.1647 N 0 0 0 0 0 0 -1.3435 3.0574 0.3281 C 0 0 0 0 0 0 -1.3851 1.7121 -0.1597 C 0 0 0 0 0 0 -2.5233 1.1559 0.1603 N 0 0 0 0 0 0 -3.2261 2.1486 0.8619 O 0 0 0 0 0 0 -2.4680 3.3272 0.9507 N 0 0 0 0 0 0 -0.4210 1.0131 -0.8982 N 0 0 0 0 0 0 1.5697 7.0831 -0.0338 C 0 0 0 0 0 0 0.7474 8.0187 0.1052 O 0 0 0 0 0 0 -3.5209 7.1238 5.7769 H 0 0 0 0 0 0 -2.8492 8.7463 5.8964 H 0 0 0 0 0 0 -4.4992 8.5211 5.3380 H 0 0 0 0 0 0 -2.9845 9.0222 3.4366 H 0 0 0 0 0 0 -4.9126 7.5655 2.9576 H 0 0 0 0 0 0 -4.0105 6.1454 3.4201 H 0 0 0 0 0 0 -3.3890 7.9924 1.0486 H 0 0 0 0 0 0 -4.0317 6.3636 0.9684 H 0 0 0 0 0 0 -0.0602 6.9129 2.3373 H 0 0 0 0 0 0 -0.9880 8.3254 1.8742 H 0 0 0 0 0 0 -0.8759 8.1253 4.3262 H 0 0 0 0 0 0 -1.4919 6.4946 4.2784 H 0 0 0 0 0 0 -1.3828 7.1257 -0.4101 H 0 0 0 0 0 0 -2.3056 5.6821 -0.4056 H 0 0 0 0 0 0 -0.5682 0.0481 -1.1547 H 0 0 0 0 0 0 0.4809 1.4153 -1.1201 H 0 0 0 0 0 0 -1.9869 6.4814 1.5254 N 0 3 0 0 0 0 -2.0120 5.5851 1.9872 H 0 0 0 0 0 0 2.7905 7.2927 -0.1491 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 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 27 1 0 0 0 4 28 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 37 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 37 38 1 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03864005 > -16.5409 > 8.48055e-05 > 1 > ZINC03864005-1407 $$$$ ZINC03864086 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.9003 0.3472 -0.1780 C 0 0 0 0 0 0 -1.2903 0.6745 1.1862 N 0 0 0 0 0 0 -2.3704 1.6479 1.3002 C 0 0 0 0 0 0 -0.4706 0.4417 2.2413 C 0 0 0 0 0 0 0.8749 0.8518 2.1415 C 0 0 0 0 0 0 1.7533 0.6917 3.2237 C 0 0 0 0 0 0 1.3000 0.1056 4.4161 C 0 0 0 0 0 0 -0.0348 -0.3475 4.5439 C 0 0 0 0 0 0 -0.9276 -0.1722 3.4441 C 0 0 0 0 0 0 -2.2642 -0.6272 3.5616 C 0 0 0 0 0 0 -2.7298 -1.2179 4.7476 C 0 0 0 0 0 0 -1.8544 -1.3825 5.8321 C 0 0 0 0 0 0 -0.5121 -0.9621 5.7374 C 0 0 0 0 0 0 0.5324 -1.3032 7.1793 S 0 0 0 0 0 0 -0.2272 -2.1135 8.1468 O 0 0 0 0 0 0 1.8553 -1.7817 6.7512 O 0 0 0 0 0 0 0.7514 0.2071 7.9369 N 0 0 2 0 0 0 -0.4302 0.8838 8.4651 C 0 0 1 0 0 0 -1.2924 0.2167 8.4611 H 0 0 0 0 0 0 -0.2194 1.4548 9.8895 C 0 0 0 0 0 0 -0.0350 0.4357 11.0210 C 0 0 0 0 0 0 -0.0122 0.8049 12.1917 O 0 0 0 0 0 0 0.0962 -0.8550 10.7335 N 0 0 0 0 0 0 -0.7254 2.0131 7.4896 C 0 0 0 0 0 0 0.1397 2.1749 6.5947 O 0 0 0 0 0 0 -0.2339 -0.5164 -0.1936 H 0 0 0 0 0 0 -0.3843 1.1875 -0.6438 H 0 0 0 0 0 0 -1.7760 0.1045 -0.7809 H 0 0 0 0 0 0 -3.3211 1.2053 1.0023 H 0 0 0 0 0 0 -2.4727 2.0103 2.3254 H 0 0 0 0 0 0 -2.1793 2.5132 0.6646 H 0 0 0 0 0 0 1.2331 1.3330 1.2448 H 0 0 0 0 0 0 2.7710 1.0443 3.1535 H 0 0 0 0 0 0 1.9978 0.0452 5.2355 H 0 0 0 0 0 0 -2.9519 -0.5202 2.7375 H 0 0 0 0 0 0 -3.7569 -1.5415 4.8260 H 0 0 0 0 0 0 -2.2132 -1.8367 6.7431 H 0 0 0 0 0 0 0.9603 0.9120 7.1959 H 0 0 0 0 0 0 0.6422 2.1229 9.8900 H 0 0 0 0 0 0 -1.0757 2.0777 10.1533 H 0 0 0 0 0 0 0.1110 -1.1527 9.7592 H 0 0 0 0 0 0 0.2284 -1.5122 11.4797 H 0 0 0 0 0 0 -1.7898 2.6436 7.6235 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 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 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 M CHG 1 43 -1 M END > ZINC03864086 > 18_S_17_24_20_19 > -72.7169 > 6.6333e-05 > 1 > 17_S_14_18_38 > 18_S_17_24_20_19 > 17_S_14_18_38 > 18_S_17_24_20_19 > ZINC03864086-1408 $$$$ ZINC03866759 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.4327 7.9110 0.7356 C 0 0 0 0 0 0 -1.6597 7.2291 -0.6234 C 0 0 0 0 0 0 -1.3630 5.7230 -0.5437 C 0 0 0 0 0 0 0.0640 5.4537 -0.0306 C 0 0 0 0 0 0 0.2880 6.1423 1.3307 C 0 0 0 0 0 0 -0.0095 7.6491 1.2553 C 0 0 0 0 0 0 0.2859 4.0188 0.0763 N 0 0 0 0 0 0 1.4731 3.4031 -0.0384 C 0 0 0 0 0 0 2.5219 4.0233 -0.2282 O 0 0 0 0 0 0 1.4418 2.0676 0.0737 N 0 0 0 0 0 0 0.2967 1.3112 0.3577 N 0 0 0 0 0 0 0.0671 0.0271 -0.1427 C 0 0 0 0 0 0 -1.1989 -0.4423 -0.1142 C 0 0 0 0 0 0 -2.4294 0.2362 0.5058 C 0 0 0 0 0 0 -2.8300 1.6270 0.0008 C 0 0 0 0 0 0 -3.9274 1.7434 -0.5877 O 0 0 0 0 0 0 1.2847 -0.8435 -0.7067 C 0 0 0 0 0 0 2.4418 -0.3628 -0.6161 O 0 0 0 0 0 0 -1.6108 8.9829 0.6509 H 0 0 0 0 0 0 -2.1585 7.5296 1.4556 H 0 0 0 0 0 0 -1.0190 7.6843 -1.3791 H 0 0 0 0 0 0 -2.6880 7.3806 -0.9523 H 0 0 0 0 0 0 -1.5011 5.2589 -1.5215 H 0 0 0 0 0 0 -2.0885 5.2426 0.1161 H 0 0 0 0 0 0 0.7704 5.8612 -0.7564 H 0 0 0 0 0 0 -0.3533 5.6776 2.0815 H 0 0 0 0 0 0 1.3153 5.9831 1.6611 H 0 0 0 0 0 0 0.7163 8.1262 0.5959 H 0 0 0 0 0 0 0.1189 8.0997 2.2393 H 0 0 0 0 0 0 -0.5524 3.4316 0.1632 H 0 0 0 0 0 0 2.2524 1.4801 -0.1221 H 0 0 0 0 0 0 -0.5833 1.8432 0.4550 H 0 0 0 0 0 0 -1.3773 -1.4203 -0.5353 H 0 0 0 0 0 0 -3.2806 -0.4287 0.3654 H 0 0 0 0 0 0 -2.2723 0.3031 1.5813 H 0 0 0 0 0 0 -2.0674 2.5777 0.2996 O 0 5 0 0 0 0 0.9945 -1.9722 -1.1669 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 M CHG 2 36 -1 37 -1 M END > ZINC03866759 > 27.6633 > 0.000145193 > 1 > ZINC03866759-1409 $$$$ ZINC03867111 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 5.7489 -5.8506 -1.5602 C 0 0 0 0 0 0 5.3415 -5.1328 -0.4084 O 0 0 0 0 0 0 4.6948 -3.9737 -0.5632 C 0 0 0 0 0 0 4.4083 -3.4502 -1.6424 O 0 0 0 0 0 0 4.3249 -3.3249 0.7686 C 0 0 0 0 0 0 3.6267 -2.0728 0.5230 N 0 0 0 0 0 0 3.1704 -1.2655 1.4824 C 0 0 0 0 0 0 3.3094 -1.5263 2.6741 O 0 0 0 0 0 0 2.4529 0.0228 1.0771 C 0 0 0 0 0 0 2.3108 0.2951 -0.7199 S 0 0 0 0 0 0 1.4243 1.8834 -0.8760 C 0 0 0 0 0 0 1.1281 2.4250 -2.0176 N 0 0 0 0 0 0 1.3392 2.0149 1.2203 H 0 0 0 0 0 0 0.4455 3.6472 -2.0572 C 0 0 0 0 0 0 0.1492 4.1882 -3.1206 O 0 0 0 0 0 0 0.0940 4.2634 -0.7719 C 0 0 0 0 0 0 0.4218 3.6651 0.3927 C 0 0 0 0 0 0 1.0971 2.4568 0.3509 N 0 0 0 0 0 0 0.0744 4.2751 1.5828 N 0 0 0 0 0 0 4.8889 -6.1210 -2.1744 H 0 0 0 0 0 0 6.4353 -5.2571 -2.1657 H 0 0 0 0 0 0 6.2596 -6.7675 -1.2662 H 0 0 0 0 0 0 5.2284 -3.1408 1.3505 H 0 0 0 0 0 0 3.6895 -4.0006 1.3419 H 0 0 0 0 0 0 3.4929 -1.8235 -0.4505 H 0 0 0 0 0 0 2.9947 0.8567 1.5237 H 0 0 0 0 0 0 1.4550 -0.0035 1.5152 H 0 0 0 0 0 0 -0.4327 5.2064 -0.7859 H 0 0 0 0 0 0 0.2793 3.8992 2.4972 H 0 0 0 0 0 0 -0.4192 5.1585 1.5910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03867111 > -25.5146 > 0.000169887 > 1 > ZINC03867111-1410 $$$$ ZINC03867621 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.6948 -3.2232 1.4714 C 0 0 0 0 0 0 -0.6365 -2.2363 1.9750 C 0 0 0 0 0 0 -1.2613 -0.9737 2.5913 C 0 0 0 0 0 0 -0.2483 -0.0253 3.0375 N 0 0 0 0 0 0 0.5871 -0.1855 4.1369 C 0 0 0 0 0 0 0.7335 -1.1971 5.1081 C 0 0 0 0 0 0 1.7203 -1.0509 6.1073 C 0 0 0 0 0 0 2.5335 0.1025 6.1194 C 0 0 0 0 0 0 2.3803 1.1146 5.1522 C 0 0 0 0 0 0 1.4032 0.9827 4.1475 C 0 0 0 0 0 0 1.0791 1.8311 3.1141 N 0 0 0 0 0 0 0.0832 1.1827 2.5042 C 0 0 0 0 0 0 -0.5895 1.7392 1.2905 C 0 0 0 0 0 0 -0.0254 1.1541 -0.0145 C 0 0 0 0 0 0 -0.8732 1.5239 -1.2255 C 0 0 0 0 0 0 -1.8443 2.2940 -1.0598 O 0 0 0 0 0 0 3.8164 0.2907 7.3450 S 0 0 0 0 0 0 3.9465 1.7146 7.6788 O 0 0 0 0 0 0 3.6739 -0.7359 8.3858 O 0 0 0 0 0 0 5.1907 -0.1050 6.4392 N 0 0 0 0 0 0 -1.2267 -4.1061 1.0359 H 0 0 0 0 0 0 -2.3476 -3.5527 2.2797 H 0 0 0 0 0 0 -2.3170 -2.7661 0.7005 H 0 0 0 0 0 0 0.0116 -1.9572 1.1435 H 0 0 0 0 0 0 0.0030 -2.7350 2.7030 H 0 0 0 0 0 0 -1.8812 -1.2364 3.4489 H 0 0 0 0 0 0 -1.9261 -0.5034 1.8680 H 0 0 0 0 0 0 0.1014 -2.0707 5.0753 H 0 0 0 0 0 0 1.8689 -1.8122 6.8616 H 0 0 0 0 0 0 2.9992 1.9967 5.1823 H 0 0 0 0 0 0 -0.4551 2.8213 1.2781 H 0 0 0 0 0 0 -1.6658 1.5872 1.3662 H 0 0 0 0 0 0 -0.0024 0.0680 0.0346 H 0 0 0 0 0 0 0.9979 1.4904 -0.1754 H 0 0 0 0 0 0 5.3134 0.6070 5.7237 H 0 0 0 0 0 0 5.9867 -0.1310 7.0694 H 0 0 0 0 0 0 -0.5366 1.0038 -2.3092 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03867621 > -68.9773 > 9.61554e-05 > 1 > ZINC03867621-1411 $$$$ ZINC03867621 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.1929 -3.6903 2.2179 C 0 0 0 0 0 0 -1.0377 -2.6866 2.2801 C 0 0 0 0 0 0 -1.4884 -1.3118 2.7938 C 0 0 0 0 0 0 -0.3743 -0.3571 2.8446 N 0 0 0 0 0 0 0.4689 -0.3368 3.9617 C 0 0 0 0 0 0 0.5021 -1.0984 5.1296 C 0 0 0 0 0 0 1.5221 -0.7864 6.0599 C 0 0 0 0 0 0 2.4430 0.2523 5.8078 C 0 0 0 0 0 0 2.4095 1.0152 4.6245 C 0 0 0 0 0 0 1.4077 0.6903 3.7203 C 0 0 0 0 0 0 0.0131 0.5938 1.9409 C 0 0 0 0 0 0 -0.6332 0.9177 0.6200 C 0 0 0 0 0 0 0.2851 1.6456 -0.3924 C 0 0 0 0 0 0 0.7523 2.9895 0.1498 C 0 0 0 0 0 0 1.8278 2.9678 0.7957 O 0 0 0 0 0 0 3.7218 0.5828 7.0089 S 0 0 0 0 0 0 3.3482 1.7622 7.7954 O 0 0 0 0 0 0 4.0635 -0.6940 7.6468 O 0 0 0 0 0 0 5.0490 1.0191 6.0431 N 0 0 0 0 0 0 -1.8501 -4.6558 1.8444 H 0 0 0 0 0 0 -2.6332 -3.8523 3.2021 H 0 0 0 0 0 0 -2.9826 -3.3412 1.5514 H 0 0 0 0 0 0 -0.6031 -2.5802 1.2848 H 0 0 0 0 0 0 -0.2487 -3.0879 2.9166 H 0 0 0 0 0 0 -1.9424 -1.3814 3.7831 H 0 0 0 0 0 0 -2.2546 -0.8955 2.1373 H 0 0 0 0 0 0 -0.2121 -1.8881 5.3113 H 0 0 0 0 0 0 1.6166 -1.3383 6.9875 H 0 0 0 0 0 0 3.1227 1.8095 4.4479 H 0 0 0 0 0 0 -1.5118 1.5353 0.8126 H 0 0 0 0 0 0 -0.9965 -0.0053 0.1701 H 0 0 0 0 0 0 -0.2506 1.8247 -1.3244 H 0 0 0 0 0 0 1.1533 1.0345 -0.6388 H 0 0 0 0 0 0 5.5042 0.1760 5.6987 H 0 0 0 0 0 0 5.6942 1.5652 6.6122 H 0 0 0 0 0 0 -0.0712 3.9178 0.1360 O 0 5 0 0 0 0 1.0897 1.2152 2.4813 N 0 3 0 0 0 0 1.5291 1.9993 1.9348 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 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 37 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 37 38 1 0 0 0 M CHG 2 36 -1 37 1 M END > ZINC03867621 > -131.952 > 0.000100703 > 1 > ZINC03867621-1412 $$$$ ZINC03867656 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.7945 8.4289 1.3695 C 0 0 0 0 0 0 3.1455 7.5956 0.1275 C 0 0 2 0 0 0 4.1036 7.9293 -0.2737 H 0 0 0 0 0 0 2.1186 7.7156 -1.0110 C 0 0 0 0 0 0 1.6906 6.6429 -1.5115 O 0 0 0 0 0 0 3.2124 6.1854 0.4718 N 0 0 0 0 0 0 4.3051 5.4464 0.6396 C 0 0 0 0 0 0 5.4163 5.9222 0.8658 O 0 0 0 0 0 0 4.1327 3.9317 0.5137 C 0 0 0 0 0 0 3.2528 3.4898 -0.6847 C 0 0 0 0 0 0 1.7865 3.2893 -0.3315 C 0 0 0 0 0 0 1.4239 2.1864 0.2556 N 0 0 0 0 0 0 1.2490 5.2307 -1.1257 H 0 0 0 0 0 0 0.0708 2.0302 0.5821 C 0 0 0 0 0 0 -0.3695 1.0169 1.1261 O 0 0 0 0 0 0 -0.8886 3.1597 0.2565 C 0 0 0 0 0 0 -2.2630 3.0919 0.5755 C 0 0 0 0 0 0 -3.1136 4.1714 0.2598 C 0 0 0 0 0 0 -2.5951 5.3197 -0.3728 C 0 0 0 0 0 0 -1.2260 5.3938 -0.6948 C 0 0 0 0 0 0 -0.3784 4.3134 -0.3811 C 0 0 0 0 0 0 0.9335 4.3354 -0.6626 N 0 0 0 0 0 0 3.5433 8.3048 2.1508 H 0 0 0 0 0 0 2.7449 9.4880 1.1151 H 0 0 0 0 0 0 1.8232 8.1416 1.7719 H 0 0 0 0 0 0 2.3687 5.7137 0.1760 H 0 0 0 0 0 0 3.7552 3.5308 1.4550 H 0 0 0 0 0 0 5.1292 3.5090 0.3860 H 0 0 0 0 0 0 3.6366 2.5460 -1.0724 H 0 0 0 0 0 0 3.3415 4.1961 -1.5132 H 0 0 0 0 0 0 -2.6654 2.2165 1.0634 H 0 0 0 0 0 0 -4.1639 4.1207 0.5057 H 0 0 0 0 0 0 -3.2425 6.1503 -0.6119 H 0 0 0 0 0 0 -0.8304 6.2794 -1.1763 H 0 0 0 0 0 0 1.7328 8.8553 -1.3329 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M CHG 1 35 -1 M END > ZINC03867656 > 2_R_6_4_1_3 > -75.8172 > 8.01332e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03867656-1413 $$$$ ZINC03867677 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 6.0872 -3.4553 2.1362 C 0 0 0 0 0 0 4.8063 -3.5024 1.5316 O 0 0 0 0 0 0 4.8616 -3.8883 0.1666 C 0 0 0 0 0 0 3.4355 -3.8677 -0.3937 C 0 0 0 0 0 0 2.8632 -2.5336 -0.2684 N 0 0 0 0 0 0 2.9740 -1.5622 -1.1817 C 0 0 0 0 0 0 3.5319 -1.7340 -2.2624 O 0 0 0 0 0 0 2.3911 -0.1865 -0.8555 C 0 0 0 0 0 0 1.5772 -0.0576 0.7711 S 0 0 0 0 0 0 0.9975 1.6710 0.8600 C 0 0 0 0 0 0 0.3581 2.1564 1.8798 N 0 0 0 0 0 0 1.8065 2.0155 -1.0493 H 0 0 0 0 0 0 -0.0554 3.4944 1.8751 C 0 0 0 0 0 0 -0.6626 3.9868 2.8238 O 0 0 0 0 0 0 0.2652 4.2936 0.6859 C 0 0 0 0 0 0 0.9322 3.7479 -0.3528 C 0 0 0 0 0 0 1.3086 2.4175 -0.2744 N 0 0 0 0 0 0 1.2161 4.5310 -1.4553 N 0 0 0 0 0 0 6.7318 -2.7286 1.6398 H 0 0 0 0 0 0 5.9889 -3.1580 3.1803 H 0 0 0 0 0 0 6.5737 -4.4313 2.1091 H 0 0 0 0 0 0 5.2841 -4.8902 0.0754 H 0 0 0 0 0 0 5.5018 -3.2091 -0.3995 H 0 0 0 0 0 0 2.8097 -4.5701 0.1572 H 0 0 0 0 0 0 3.4318 -4.1962 -1.4348 H 0 0 0 0 0 0 2.4448 -2.2970 0.6207 H 0 0 0 0 0 0 1.6719 0.0608 -1.6365 H 0 0 0 0 0 0 3.2055 0.5364 -0.9064 H 0 0 0 0 0 0 -0.0474 5.3274 0.6671 H 0 0 0 0 0 0 1.7057 4.2043 -2.2756 H 0 0 0 0 0 0 0.9305 5.5010 -1.4931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03867677 > -11.7982 > 8.09487e-05 > 1 > ZINC03867677-1414 $$$$ ZINC03867678 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 6.8100 -5.3340 0.4976 C 0 0 0 0 0 0 5.3026 -5.3700 0.2022 C 0 0 0 0 0 0 4.6057 -6.3950 1.1132 C 0 0 0 0 0 0 4.6907 -3.9594 0.3219 C 0 0 0 0 0 0 3.2489 -3.8538 -0.2081 C 0 0 0 0 0 0 2.7462 -2.4888 -0.1062 N 0 0 0 0 0 0 2.9217 -1.5308 -1.0265 C 0 0 0 0 0 0 3.5404 -1.7206 -2.0699 O 0 0 0 0 0 0 2.3258 -0.1484 -0.7575 C 0 0 0 0 0 0 1.4396 0.0134 0.8278 S 0 0 0 0 0 0 0.8567 1.7427 0.8552 C 0 0 0 0 0 0 0.1711 2.2469 1.8350 N 0 0 0 0 0 0 1.7526 2.0519 -1.0221 H 0 0 0 0 0 0 -0.2421 3.5842 1.7853 C 0 0 0 0 0 0 -0.8925 4.0939 2.6954 O 0 0 0 0 0 0 0.1330 4.3606 0.5971 C 0 0 0 0 0 0 0.8472 3.7956 -0.3991 C 0 0 0 0 0 0 1.2197 2.4674 -0.2780 N 0 0 0 0 0 0 1.1818 4.5578 -1.5020 N 0 0 0 0 0 0 7.0088 -5.0045 1.5180 H 0 0 0 0 0 0 7.2609 -6.3191 0.3731 H 0 0 0 0 0 0 7.3290 -4.6529 -0.1779 H 0 0 0 0 0 0 5.1847 -5.7025 -0.8307 H 0 0 0 0 0 0 5.0770 -7.3751 1.0314 H 0 0 0 0 0 0 4.6524 -6.0941 2.1605 H 0 0 0 0 0 0 3.5566 -6.5260 0.8494 H 0 0 0 0 0 0 5.3125 -3.2612 -0.2414 H 0 0 0 0 0 0 4.7306 -3.6272 1.3602 H 0 0 0 0 0 0 2.5820 -4.4974 0.3649 H 0 0 0 0 0 0 3.1982 -4.1975 -1.2435 H 0 0 0 0 0 0 2.2197 -2.2404 0.7202 H 0 0 0 0 0 0 1.6428 0.0817 -1.5755 H 0 0 0 0 0 0 3.1420 0.5738 -0.7873 H 0 0 0 0 0 0 -0.1785 5.3936 0.5439 H 0 0 0 0 0 0 1.7124 4.2174 -2.2907 H 0 0 0 0 0 0 0.8998 5.5272 -1.5708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03867678 > -3.53828 > 9.424e-05 > 1 > ZINC03867678-1415 $$$$ ZINC03867698 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.1371 8.8882 2.1104 C 0 0 0 0 0 0 4.9684 8.2681 0.7143 C 0 0 2 0 0 0 5.8959 7.7457 0.4695 H 0 0 0 0 0 0 4.7098 9.3330 -0.3749 C 0 0 0 0 0 0 4.4753 10.5025 -0.0919 O 0 0 0 0 0 0 4.7575 8.9456 -1.6435 N 0 0 0 0 0 0 3.8831 7.3399 0.7812 O 0 0 0 0 0 0 3.7521 6.3389 -0.1068 C 0 0 0 0 0 0 4.4938 6.1359 -1.0704 O 0 0 0 0 0 0 2.5347 5.4672 0.1872 C 0 0 0 0 0 0 2.3668 4.3027 -0.8061 C 0 0 0 0 0 0 1.1618 3.4455 -0.4864 C 0 0 0 0 0 0 1.3130 2.2106 -0.1152 N 0 0 0 0 0 0 -0.1030 5.0653 -0.9076 H 0 0 0 0 0 0 0.1609 1.4699 0.1828 C 0 0 0 0 0 0 0.1991 0.2924 0.5382 O 0 0 0 0 0 0 -1.1892 2.1555 0.0631 C 0 0 0 0 0 0 -2.3968 1.4824 0.3498 C 0 0 0 0 0 0 -3.6272 2.1587 0.2251 C 0 0 0 0 0 0 -3.6567 3.5068 -0.1854 C 0 0 0 0 0 0 -2.4569 4.1866 -0.4736 C 0 0 0 0 0 0 -1.2276 3.5083 -0.3482 C 0 0 0 0 0 0 -0.0532 4.1042 -0.6086 N 0 0 0 0 0 0 5.9516 9.6133 2.1216 H 0 0 0 0 0 0 4.2298 9.4055 2.4248 H 0 0 0 0 0 0 5.3617 8.1241 2.8539 H 0 0 0 0 0 0 4.9023 7.9621 -1.8471 H 0 0 0 0 0 0 4.6003 9.6270 -2.3668 H 0 0 0 0 0 0 1.6527 6.1068 0.1837 H 0 0 0 0 0 0 2.6348 5.0741 1.1994 H 0 0 0 0 0 0 3.2623 3.6779 -0.7954 H 0 0 0 0 0 0 2.2748 4.6789 -1.8260 H 0 0 0 0 0 0 -2.3832 0.4487 0.6651 H 0 0 0 0 0 0 -4.5499 1.6409 0.4452 H 0 0 0 0 0 0 -4.6030 4.0194 -0.2789 H 0 0 0 0 0 0 -2.4955 5.2195 -0.7869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 M END > ZINC03867698 > 2_R_7_4_1_3 > -58.6786 > 0.000137334 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC03867698-1416 $$$$ ZINC03867701 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.3492 6.1679 -2.8136 C 0 0 0 0 0 0 2.3548 6.1109 -1.6633 C 0 0 0 0 0 0 2.0734 7.1270 -1.0353 O 0 0 0 0 0 0 1.8172 4.9202 -1.3855 N 0 0 0 0 0 0 0.8503 4.7090 -0.3211 C 0 0 0 0 0 0 0.4039 3.2857 -0.2710 C 0 0 0 0 0 0 1.0630 2.0888 -0.3185 C 0 0 0 0 0 0 0.0627 1.0797 -0.2433 C 0 0 0 0 0 0 -1.1394 1.7269 -0.1579 C 0 0 0 0 0 0 -0.9394 3.0781 -0.1755 O 0 0 0 0 0 0 -2.4979 1.2018 -0.0594 C 0 0 0 0 0 0 -2.7201 -0.0086 -0.0432 O 0 0 0 0 0 0 -3.6298 2.2288 0.0240 C 0 0 0 0 0 0 -5.2838 1.4734 0.1024 S 0 0 0 0 0 0 -6.4267 2.8949 0.1608 C 0 0 0 0 0 0 -7.7182 2.7710 0.1944 N 0 0 0 0 0 0 -4.7754 4.1982 0.1509 H 0 0 0 0 0 0 -8.5314 3.9101 0.2374 C 0 0 0 0 0 0 -9.7576 3.8289 0.2701 O 0 0 0 0 0 0 -7.8601 5.2157 0.2415 C 0 0 0 0 0 0 -6.5136 5.2995 0.2064 C 0 0 0 0 0 0 -5.7762 4.1278 0.1662 N 0 0 0 0 0 0 -5.9188 6.5469 0.2120 N 0 0 0 0 0 0 2.8777 5.8544 -3.7448 H 0 0 0 0 0 0 3.7170 7.1861 -2.9454 H 0 0 0 0 0 0 4.2040 5.5218 -2.6144 H 0 0 0 0 0 0 2.0753 4.1216 -1.9432 H 0 0 0 0 0 0 -0.0059 5.3686 -0.4738 H 0 0 0 0 0 0 1.2961 4.9894 0.6349 H 0 0 0 0 0 0 2.1328 1.9544 -0.3929 H 0 0 0 0 0 0 0.1950 0.0065 -0.2494 H 0 0 0 0 0 0 -3.4701 2.8410 0.9110 H 0 0 0 0 0 0 -3.5702 2.8730 -0.8529 H 0 0 0 0 0 0 -8.4741 6.1038 0.2737 H 0 0 0 0 0 0 -6.4790 7.3893 0.2416 H 0 0 0 0 0 0 -4.9225 6.7070 0.1839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03867701 > -11.4768 > 9.86665e-05 > 1 > ZINC03867701-1417 $$$$ ZINC03868577 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.0255 2.7222 3.7396 C 0 0 0 0 0 0 3.7494 1.6565 2.8424 O 0 0 0 0 0 0 2.4446 1.4298 2.4615 C 0 0 0 0 0 0 1.3622 2.2617 2.8396 C 0 0 0 0 0 0 0.0560 1.9771 2.4025 C 0 0 0 0 0 0 -0.1853 0.8602 1.5759 C 0 0 0 0 0 0 0.8838 0.0169 1.2149 C 0 0 0 0 0 0 2.2026 0.2972 1.6501 C 0 0 0 0 0 0 3.2939 -0.4749 1.3141 O 0 0 0 0 0 0 3.0787 -1.7301 0.6862 C 0 0 0 0 0 0 -1.5463 0.5675 1.0754 C 0 0 0 0 0 0 -2.2636 1.2635 0.2479 N 0 0 0 0 0 0 -1.5012 2.3218 -0.2118 N 0 0 0 0 0 0 -2.0035 3.2286 -1.0763 C 0 0 0 0 0 0 -3.6135 3.7587 -2.2080 H 0 0 0 0 0 0 -1.1424 4.3334 -1.5113 C 0 0 0 0 0 0 -1.3794 5.1321 -2.6701 C 0 0 0 0 0 0 -0.4762 6.0657 -2.7722 N 0 0 0 0 0 0 0.3786 5.8512 -1.6785 O 0 0 0 0 0 0 -0.0634 4.7625 -0.9072 N 0 0 0 0 0 0 -2.4416 5.0240 -3.5804 N 0 0 0 0 0 0 5.0914 2.7311 3.9678 H 0 0 0 0 0 0 3.7758 3.6888 3.3005 H 0 0 0 0 0 0 3.4891 2.6012 4.6817 H 0 0 0 0 0 0 1.5132 3.1241 3.4717 H 0 0 0 0 0 0 -0.7556 2.6179 2.7200 H 0 0 0 0 0 0 0.6818 -0.8408 0.5905 H 0 0 0 0 0 0 2.6677 -1.6090 -0.3166 H 0 0 0 0 0 0 4.0322 -2.2494 0.5890 H 0 0 0 0 0 0 2.4172 -2.3658 1.2765 H 0 0 0 0 0 0 -1.9911 -0.3555 1.4524 H 0 0 0 0 0 0 -0.5472 2.4276 0.1255 H 0 0 0 0 0 0 -2.1895 4.4262 -4.3598 H 0 0 0 0 0 0 -2.5865 5.9311 -4.0146 H 0 0 0 0 0 0 -3.2776 3.1064 -1.4989 N 0 3 0 0 0 0 -3.8603 2.3503 -1.1647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 16 1 0 0 0 14 35 2 0 0 0 15 35 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03868577 > 63.6961 > 0.000127751 > 1 > ZINC03868577-1418 $$$$ ZINC03868621 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.8806 10.6286 -2.0403 C 0 0 0 0 0 0 2.7836 10.6804 -1.0793 N 0 0 0 0 0 0 1.8380 9.6624 -0.9157 C 0 0 0 0 0 0 1.6934 8.4227 -1.5593 C 0 0 0 0 0 0 0.6067 7.6086 -1.1593 C 0 0 0 0 0 0 -0.3025 8.0375 -0.1531 C 0 0 0 0 0 0 -0.1149 9.2899 0.4908 C 0 0 0 0 0 0 0.9702 10.0771 0.0707 C 0 0 0 0 0 0 1.4037 11.3395 0.4894 N 0 0 0 0 0 0 2.5023 11.6904 -0.2223 C 0 0 0 0 0 0 3.1197 12.7456 -0.1175 O 0 0 0 0 0 0 0.7425 12.1313 1.5218 C 0 0 0 0 0 0 -1.4268 7.1494 0.2245 C 0 0 0 0 0 0 -2.7010 7.3953 0.2044 N 0 0 0 0 0 0 -2.9064 8.6220 -0.3968 N 0 0 0 0 0 0 -4.1405 9.1580 -0.5050 C 0 0 0 0 0 0 -5.0861 7.5876 0.4314 H 0 0 0 0 0 0 -4.2749 10.4742 -1.1386 C 0 0 0 0 0 0 -5.5086 11.0287 -1.5935 C 0 0 0 0 0 0 -5.3197 12.2231 -2.0786 N 0 0 0 0 0 0 -3.9372 12.4397 -1.9555 O 0 0 0 0 0 0 -3.3099 11.3301 -1.3631 N 0 0 0 0 0 0 -6.7842 10.4492 -1.5179 N 0 0 0 0 0 0 3.4948 10.5561 -3.0571 H 0 0 0 0 0 0 4.5068 11.5212 -1.9836 H 0 0 0 0 0 0 4.5163 9.7643 -1.8470 H 0 0 0 0 0 0 2.3871 8.1033 -2.3250 H 0 0 0 0 0 0 0.4780 6.6460 -1.6365 H 0 0 0 0 0 0 -0.7622 9.6302 1.2873 H 0 0 0 0 0 0 0.6372 11.5542 2.4405 H 0 0 0 0 0 0 1.3141 13.0305 1.7613 H 0 0 0 0 0 0 -0.2461 12.4456 1.1877 H 0 0 0 0 0 0 -1.1320 6.1542 0.5632 H 0 0 0 0 0 0 -2.1071 9.1410 -0.7503 H 0 0 0 0 0 0 -7.0518 10.0840 -2.4259 H 0 0 0 0 0 0 -7.4618 11.1942 -1.3816 H 0 0 0 0 0 0 -5.2023 8.4857 -0.0187 N 0 3 0 0 0 0 -6.1302 8.8821 -0.1777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 18 1 0 0 0 16 37 2 0 0 0 17 37 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03868621 > 92.0566 > 8.05436e-05 > 1 > ZINC03868621-1419 $$$$ ZINC03868997 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -7.9291 -3.5896 -4.3429 C 0 0 0 0 0 0 -6.6237 -3.2075 -3.6617 C 0 0 0 0 0 0 -5.5810 -3.7871 -3.9574 O 0 0 0 0 0 0 -6.6928 -2.2448 -2.7452 N 0 0 0 0 0 0 -5.6106 -1.6238 -2.0009 C 0 0 2 0 0 0 -4.7874 -1.4184 -2.6867 H 0 0 0 0 0 0 -5.1444 -2.5509 -0.8486 C 0 0 0 0 0 0 -3.3637 -2.3786 -0.4928 S 0 0 0 0 0 0 -3.4421 -0.7627 0.1819 N 0 0 0 0 0 0 -2.3928 -0.1135 0.0402 N 0 0 0 0 0 0 -2.4265 1.2709 0.0819 C 0 0 0 0 0 0 -1.5200 2.2352 0.4753 C 0 0 0 0 0 0 -2.0718 3.5164 0.2742 N 0 0 0 0 0 0 -3.2740 3.2684 -0.2436 C 0 0 0 0 0 0 -3.5298 1.9699 -0.3811 N 0 0 0 0 0 0 -4.3733 1.5374 -0.8116 H 0 0 0 0 0 0 -0.1531 2.0364 1.0366 C 0 0 0 0 0 0 0.3977 0.9601 1.2449 O 0 0 0 0 0 0 0.4353 3.1932 1.3003 N 0 0 0 0 0 0 -6.2300 -0.2912 -1.5506 C 0 0 0 0 0 0 -7.4515 -0.3211 -1.2653 O 0 0 0 0 0 0 -8.3538 -2.7257 -4.8538 H 0 0 0 0 0 0 -7.7598 -4.3766 -5.0775 H 0 0 0 0 0 0 -8.6473 -3.9507 -3.6073 H 0 0 0 0 0 0 -7.5531 -1.7453 -2.5202 H 0 0 0 0 0 0 -5.3058 -3.5959 -1.1099 H 0 0 0 0 0 0 -5.7217 -2.3632 0.0576 H 0 0 0 0 0 0 -3.9728 4.0372 -0.5398 H 0 0 0 0 0 0 1.3600 3.2341 1.6827 H 0 0 0 0 0 0 -0.1437 3.9933 1.0758 H 0 0 0 0 0 0 -5.5306 0.7438 -1.5744 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868997 > 5_S_4_7_20_6 > -83.8109 > 0.000111398 > 1 > 5_S_4_7_20_6 > 5_S_4_7_20_6 > ZINC03868997-1420 $$$$ ZINC03869000 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -4.8625 6.6847 -4.6328 C 0 0 0 0 0 0 -5.9255 6.7929 -3.5505 C 0 0 0 0 0 0 -7.1158 6.8465 -3.8556 O 0 0 0 0 0 0 -5.4900 6.8159 -2.2932 N 0 0 0 0 0 0 -6.2758 7.0013 -1.0846 C 0 0 1 0 0 0 -6.9749 7.8185 -1.2671 H 0 0 0 0 0 0 -7.1143 5.7541 -0.6905 C 0 0 0 0 0 0 -6.2907 4.1445 -0.9942 S 0 0 0 0 0 0 -4.9114 4.3883 0.0628 N 0 0 0 0 0 0 -3.8710 3.8530 -0.3535 N 0 0 0 0 0 0 -2.6353 4.2772 0.1081 C 0 0 0 0 0 0 -1.4332 3.6332 0.3294 C 0 0 0 0 0 0 -0.4786 4.5632 0.7878 N 0 0 0 0 0 0 -1.1380 5.7198 0.8076 C 0 0 0 0 0 0 -2.4034 5.6097 0.4123 N 0 0 0 0 0 0 -3.0810 6.3863 0.2817 H 0 0 0 0 0 0 -1.1274 2.1837 0.1368 C 0 0 0 0 0 0 -1.9141 1.3439 -0.2992 O 0 0 0 0 0 0 0.1231 1.8878 0.4985 N 0 0 0 0 0 0 0.7270 0.5674 0.4370 C 0 0 0 0 0 0 -5.3369 7.5412 0.0003 C 0 0 0 0 0 0 -4.1035 7.5285 -0.2454 O 0 0 0 0 0 0 -4.1847 7.5365 -4.5822 H 0 0 0 0 0 0 -4.2862 5.7688 -4.5028 H 0 0 0 0 0 0 -5.3234 6.6664 -5.6202 H 0 0 0 0 0 0 -4.5024 6.8597 -2.0565 H 0 0 0 0 0 0 -8.0395 5.7563 -1.2653 H 0 0 0 0 0 0 -7.4031 5.8152 0.3595 H 0 0 0 0 0 0 -0.6940 6.6617 1.0954 H 0 0 0 0 0 0 0.6410 2.6910 0.8340 H 0 0 0 0 0 0 0.7263 0.1942 -0.5880 H 0 0 0 0 0 0 1.7566 0.6044 0.7918 H 0 0 0 0 0 0 0.1710 -0.1362 1.0583 H 0 0 0 0 0 0 -5.8515 7.9566 1.0565 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03869000 > 5_R_4_7_21_6 > -60.7981 > 0.000107075 > 1 > 5_R_4_7_21_6 > 5_R_4_7_21_6 > ZINC03869000-1421 $$$$ ZINC03869000 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -5.5368 6.2380 -5.2582 C 0 0 0 0 0 0 -6.1718 6.5780 -3.9186 C 0 0 0 0 0 0 -7.3592 6.8872 -3.8561 O 0 0 0 0 0 0 -5.3820 6.5131 -2.8483 N 0 0 0 0 0 0 -5.7177 6.8910 -1.4860 C 0 0 1 0 0 0 -6.2090 7.8644 -1.5171 H 0 0 0 0 0 0 -6.6878 5.8833 -0.8100 C 0 0 0 0 0 0 -6.0977 4.1488 -0.8563 S 0 0 0 0 0 0 -4.9776 4.2669 0.4965 N 0 0 0 0 0 0 -3.8872 3.7143 0.2745 N 0 0 0 0 0 0 -2.7935 4.3174 0.9295 C 0 0 0 0 0 0 -1.5535 3.7863 1.1440 C 0 0 0 0 0 0 -1.4812 5.9227 1.7212 C 0 0 0 0 0 0 -2.7110 5.6374 1.2813 N 0 0 0 0 0 0 -3.4299 6.3536 1.0108 H 0 0 0 0 0 0 -1.0952 2.3870 0.8691 C 0 0 0 0 0 0 -1.7947 1.4182 1.1440 O 0 0 0 0 0 0 0.1096 2.2805 0.2919 N 0 0 0 0 0 0 0.7075 0.9994 -0.0637 C 0 0 0 0 0 0 -4.3930 7.1190 -0.7536 C 0 0 0 0 0 0 -3.3264 6.8530 -1.3550 O 0 0 0 0 0 0 -4.6981 6.9038 -5.4604 H 0 0 0 0 0 0 -5.1780 5.2091 -5.2567 H 0 0 0 0 0 0 -6.2643 6.3477 -6.0625 H 0 0 0 0 0 0 -4.3811 6.3474 -2.9200 H 0 0 0 0 0 0 -7.6538 5.9208 -1.3127 H 0 0 0 0 0 0 -6.8706 6.1735 0.2251 H 0 0 0 0 0 0 -1.1488 6.9063 2.0097 H 0 0 0 0 0 0 0.5748 3.1152 -0.0281 H 0 0 0 0 0 0 0.0790 0.4652 -0.7788 H 0 0 0 0 0 0 1.6881 1.1457 -0.5171 H 0 0 0 0 0 0 0.8288 0.3672 0.8176 H 0 0 0 0 0 0 -4.4071 7.3821 0.4702 O 0 5 0 0 0 0 -0.7644 4.7851 1.6551 N 0 3 0 0 0 0 0.2026 4.6786 1.9292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 34 2 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03869000 > 5_R_4_7_20_6 > -108.759 > 8.65769e-05 > 1 > 5_R_4_7_20_6 > 5_R_4_7_20_6 > ZINC03869000-1422 $$$$ ZINC03869001 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -9.4909 7.0254 -4.0766 C 0 0 0 0 0 0 -8.5570 5.9736 -3.4973 C 0 0 0 0 0 0 -8.6652 4.7978 -3.8383 O 0 0 0 0 0 0 -7.6562 6.4014 -2.6157 N 0 0 0 0 0 0 -6.5951 5.6496 -1.9680 C 0 0 2 0 0 0 -6.1075 5.0199 -2.7137 H 0 0 0 0 0 0 -7.1691 4.7870 -0.8144 C 0 0 0 0 0 0 -6.2465 3.2306 -0.5827 S 0 0 0 0 0 0 -4.7732 3.9523 0.0345 N 0 0 0 0 0 0 -3.7549 3.2813 -0.2009 N 0 0 0 0 0 0 -2.5111 3.8917 -0.2074 C 0 0 0 0 0 0 -1.2343 3.4570 0.0912 C 0 0 0 0 0 0 -0.3184 4.5074 -0.1212 N 0 0 0 0 0 0 -1.0763 5.5151 -0.5501 C 0 0 0 0 0 0 -2.3679 5.2059 -0.6229 N 0 0 0 0 0 0 -3.1390 5.8066 -0.9812 H 0 0 0 0 0 0 -0.8213 2.1034 0.5696 C 0 0 0 0 0 0 -1.5834 1.1588 0.7732 O 0 0 0 0 0 0 0.4979 2.0250 0.7578 N 0 0 0 0 0 0 1.2142 0.8471 1.2176 C 0 0 0 0 0 0 -5.6180 6.7518 -1.5291 C 0 0 0 0 0 0 -6.1376 7.8339 -1.1642 O 0 0 0 0 0 0 -8.9170 7.7958 -4.5912 H 0 0 0 0 0 0 -10.1792 6.5728 -4.7901 H 0 0 0 0 0 0 -10.0726 7.4925 -3.2824 H 0 0 0 0 0 0 -7.5488 7.3814 -2.3542 H 0 0 0 0 0 0 -8.1999 4.5048 -1.0246 H 0 0 0 0 0 0 -7.1841 5.3497 0.1199 H 0 0 0 0 0 0 -0.6893 6.4847 -0.8278 H 0 0 0 0 0 0 0.9819 2.8891 0.5456 H 0 0 0 0 0 0 0.8574 0.5433 2.2027 H 0 0 0 0 0 0 1.0648 0.0155 0.5275 H 0 0 0 0 0 0 2.2819 1.0545 1.2844 H 0 0 0 0 0 0 -4.3891 6.5539 -1.6370 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03869001 > 5_S_4_7_21_6 > -60.8781 > 9.71414e-05 > 1 > 5_S_4_7_21_6 > 5_S_4_7_21_6 > ZINC03869001-1423 $$$$ ZINC03869001 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -9.3561 7.7958 -2.9732 C 0 0 0 0 0 0 -8.7681 6.3966 -2.8712 C 0 0 0 0 0 0 -9.4623 5.4137 -3.1172 O 0 0 0 0 0 0 -7.4925 6.3089 -2.4973 N 0 0 0 0 0 0 -6.6944 5.1004 -2.3918 C 0 0 2 0 0 0 -6.8983 4.4583 -3.2504 H 0 0 0 0 0 0 -7.0364 4.3461 -1.0803 C 0 0 0 0 0 0 -6.1335 2.7661 -0.9068 S 0 0 0 0 0 0 -4.6652 3.4550 -0.2216 N 0 0 0 0 0 0 -3.6351 2.8108 -0.4804 N 0 0 0 0 0 0 -2.5246 3.6569 -0.6453 C 0 0 0 0 0 0 -1.3014 3.6203 -0.0366 C 0 0 0 0 0 0 -1.3246 5.3432 -1.4362 C 0 0 0 0 0 0 -2.4895 4.6963 -1.5281 N 0 0 0 0 0 0 -3.2837 4.9320 -2.1763 H 0 0 0 0 0 0 -0.8234 2.6628 1.0152 C 0 0 0 0 0 0 -1.5966 2.1414 1.8105 O 0 0 0 0 0 0 0.4906 2.3944 1.0001 N 0 0 0 0 0 0 1.1201 1.4784 1.9441 C 0 0 0 0 0 0 -5.2565 5.6027 -2.5029 C 0 0 0 0 0 0 -4.9328 6.6206 -1.8555 O 0 0 0 0 0 0 -10.3997 7.7477 -3.2845 H 0 0 0 0 0 0 -9.3083 8.2996 -2.0081 H 0 0 0 0 0 0 -8.8063 8.3856 -3.7064 H 0 0 0 0 0 0 -6.9238 7.1306 -2.3184 H 0 0 0 0 0 0 -8.1008 4.1133 -1.0614 H 0 0 0 0 0 0 -6.8357 4.9749 -0.2123 H 0 0 0 0 0 0 -1.0736 6.2288 -1.9975 H 0 0 0 0 0 0 1.0631 2.7532 0.2544 H 0 0 0 0 0 0 0.9714 1.8149 2.9718 H 0 0 0 0 0 0 0.6959 0.4766 1.8528 H 0 0 0 0 0 0 2.1923 1.4113 1.7588 H 0 0 0 0 0 0 -4.4185 4.9557 -3.1652 O 0 5 0 0 0 0 -0.5823 4.6857 -0.5234 N 0 3 0 0 0 0 0.3282 4.9735 -0.1923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 34 2 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03869001 > 5_S_4_7_20_6 > -104.906 > 0.000128844 > 1 > 5_S_4_7_20_6 > 5_S_4_7_20_6 > ZINC03869001-1424 $$$$ ZINC03869570 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.2665 2.0507 -0.6397 C 0 0 0 0 0 0 -1.9424 2.0867 -1.5397 C 0 0 0 0 0 0 -0.7937 1.2118 -1.0205 C 0 0 0 0 0 0 -0.7739 1.4708 0.4830 C 0 0 0 0 0 0 -2.2590 1.6729 0.8049 C 0 0 1 0 0 0 -2.7022 0.6756 0.8700 H 0 0 0 0 0 0 -2.5601 2.4276 2.1003 C 0 0 0 0 0 0 -1.8593 3.5976 2.4731 C 0 0 0 0 0 0 -2.2603 4.3005 3.6261 C 0 0 0 0 0 0 -3.3747 3.8432 4.3616 C 0 0 0 0 0 0 -4.0517 2.7213 3.9982 N 0 3 0 0 0 0 -3.6257 1.9925 2.9235 C 0 0 0 0 0 0 -5.3062 2.4197 4.7384 C 0 0 2 0 0 0 -5.0050 2.2662 5.7766 H 0 0 0 0 0 0 -6.1625 1.2366 4.2144 C 0 0 1 0 0 0 -5.5896 0.3140 4.3194 H 0 0 0 0 0 0 -7.4333 1.1424 5.0878 C 0 0 1 0 0 0 -7.1649 0.8651 6.1091 H 0 0 0 0 0 0 -8.2178 2.4612 5.0984 C 0 0 1 0 0 0 -9.0123 2.4250 5.8468 H 0 0 0 0 0 0 -7.2628 3.6372 5.4548 C 0 0 1 0 0 0 -6.9844 3.5870 6.5086 H 0 0 0 0 0 0 -6.0937 3.5440 4.6532 O 0 0 0 0 0 0 -7.8139 5.0356 5.1754 C 0 0 0 0 0 0 -6.9898 5.9588 5.3454 O 0 0 0 0 0 0 -8.8490 2.6055 3.8293 O 0 0 0 0 0 0 -8.2813 0.1544 4.5527 O 0 0 0 0 0 0 -6.5328 1.3987 2.8491 O 0 0 0 0 0 0 -4.4195 0.9910 -0.8524 H 0 0 0 0 0 0 -4.8878 2.3154 0.2177 H 0 0 0 0 0 0 -4.6340 2.6205 -1.4950 H 0 0 0 0 0 0 -1.5574 3.0386 -1.9104 H 0 0 0 0 0 0 -2.4568 1.6025 -2.3728 H 0 0 0 0 0 0 -1.0134 0.1593 -1.2111 H 0 0 0 0 0 0 0.1599 1.4361 -1.5026 H 0 0 0 0 0 0 -0.3203 0.6574 1.0524 H 0 0 0 0 0 0 -0.1843 2.3683 0.6698 H 0 0 0 0 0 0 -1.0357 3.9873 1.8881 H 0 0 0 0 0 0 -1.7587 5.2157 3.9248 H 0 0 0 0 0 0 -3.7820 4.3912 5.2031 H 0 0 0 0 0 0 -4.1829 1.1041 2.6788 H 0 0 0 0 0 0 -9.1535 3.5317 3.8546 H 0 0 0 0 0 0 -8.9214 0.6434 4.0371 H 0 0 0 0 0 0 -7.4177 1.7849 2.8796 H 0 0 0 0 0 0 -2.8359 2.3541 -0.3827 N 0 3 2 0 0 0 -2.7739 3.3490 -0.2090 H 0 0 0 0 0 0 -8.9425 5.1185 4.6458 O 0 5 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 45 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 45 46 1 0 0 0 M CHG 3 11 1 45 1 47 -1 M END > ZINC03869570 > 5_S_45_7_4_6 > 13_S_23_11_15_14 > 15_R_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_21_17_20 > 21_R_23_24_19_22 > 45_R_5_2_1_46 > 68.078 > 7.50945e-05 > 1 > 5_S_45_7_4_6 > 13_S_23_11_15_14 > 15_R_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_21_17_20 > 21_R_23_24_19_22 > 45_R_5_2_1_46 > 5_S_45_7_4_6 > 13_S_23_11_15_14 > 15_R_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_21_17_20 > 21_R_23_24_19_22 > 45_R_5_2_1_46 > ZINC03869570-1425 $$$$ ZINC03869574 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.2943 2.4624 2.8760 C 0 0 0 0 0 0 -7.4113 3.4374 1.7957 N 0 0 0 0 0 0 -6.2459 4.0875 1.2072 C 0 0 2 0 0 0 -5.7880 4.6935 1.9923 H 0 0 0 0 0 0 -6.8226 5.0217 0.1253 C 0 0 0 0 0 0 -8.3411 5.0360 0.3351 C 0 0 0 0 0 0 -8.5695 3.9172 1.3320 C 0 0 0 0 0 0 -9.6870 3.5317 1.6643 O 0 0 0 0 0 0 -5.1936 3.1466 0.6227 C 0 0 0 0 0 0 -5.4976 1.8404 0.1810 C 0 0 0 0 0 0 -4.4800 1.0555 -0.3947 C 0 0 0 0 0 0 -3.1870 1.6033 -0.5474 C 0 0 0 0 0 0 -2.9122 2.8779 -0.1483 N 0 3 0 0 0 0 -3.8782 3.6232 0.4576 C 0 0 0 0 0 0 -1.5605 3.5006 -0.3339 C 0 0 1 0 0 0 -1.0584 3.3217 0.6175 H 0 0 0 0 0 0 -0.6714 2.9767 -1.5043 C 0 0 1 0 0 0 -0.6066 1.8913 -1.4832 H 0 0 0 0 0 0 -1.2105 3.4706 -2.8692 C 0 0 1 0 0 0 -2.1578 2.9767 -3.0906 H 0 0 0 0 0 0 -1.4146 4.9894 -2.8917 C 0 0 1 0 0 0 -1.9256 5.2936 -3.8078 H 0 0 0 0 0 0 -2.3005 5.3398 -1.6824 C 0 0 1 0 0 0 -3.2626 4.8482 -1.8299 H 0 0 0 0 0 0 -1.6567 4.8795 -0.4863 O 0 0 0 0 0 0 -2.6479 6.8076 -1.5032 C 0 0 0 0 0 0 -3.5964 7.0076 -0.7142 O 0 0 0 0 0 0 -0.1653 5.6623 -2.8565 O 0 0 0 0 0 0 -0.3039 3.1336 -3.8886 O 0 0 0 0 0 0 0.6662 3.4091 -1.3346 O 0 0 0 0 0 0 -7.8476 2.8022 3.7529 H 0 0 0 0 0 0 -7.7115 1.5032 2.5678 H 0 0 0 0 0 0 -6.2564 2.3103 3.1712 H 0 0 0 0 0 0 -6.3842 6.0207 0.1799 H 0 0 0 0 0 0 -6.6114 4.6423 -0.8755 H 0 0 0 0 0 0 -8.8919 4.8579 -0.5886 H 0 0 0 0 0 0 -8.6775 5.9787 0.7673 H 0 0 0 0 0 0 -6.5007 1.4417 0.2729 H 0 0 0 0 0 0 -4.6991 0.0480 -0.7283 H 0 0 0 0 0 0 -2.3911 1.0259 -0.9850 H 0 0 0 0 0 0 -3.6032 4.6271 0.7581 H 0 0 0 0 0 0 -0.4156 6.5818 -2.6835 H 0 0 0 0 0 0 0.3708 3.8069 -3.8527 H 0 0 0 0 0 0 0.7067 4.3116 -1.6594 H 0 0 0 0 0 0 -1.9429 7.6472 -2.0994 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 9 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 M CHG 2 13 1 45 -1 M END > ZINC03869574 > 3_R_2_9_5_4 > 15_R_25_13_17_16 > 17_R_30_15_19_18 > 19_R_29_17_21_20 > 21_S_28_23_19_22 > 23_R_25_26_21_24 > 16.6398 > 8.14882e-05 > 1 > 3_R_2_9_5_4 > 15_R_25_13_17_16 > 17_R_30_15_19_18 > 19_R_29_17_21_20 > 21_S_28_23_19_22 > 23_R_25_26_21_24 > 3_R_2_9_5_4 > 15_R_25_13_17_16 > 17_R_30_15_19_18 > 19_R_29_17_21_20 > 21_S_28_23_19_22 > 23_R_25_26_21_24 > ZINC03869574-1426 $$$$ ZINC03870376 3D Structure written by MMmdl. 48 48 0 0 1 0 999 V2000 -0.6235 -6.0436 6.0332 C 0 0 0 0 0 0 -1.9186 -5.5918 5.3382 C 0 0 0 0 0 0 -3.1201 -6.3830 5.8768 C 0 0 0 0 0 0 -2.1613 -4.0720 5.4761 C 0 0 0 0 0 0 -1.0880 -3.1805 4.8127 C 0 0 2 0 0 0 -0.1071 -3.3158 5.2727 H 0 0 0 0 0 0 -1.5138 -1.7052 4.8858 C 0 0 0 0 0 0 -2.4892 -1.3901 4.1592 O 0 0 0 0 0 0 -1.0656 -3.3973 3.3696 N 0 0 0 0 0 0 -0.0303 -2.9988 2.6257 C 0 0 0 0 0 0 1.1492 -3.1964 2.9079 O 0 0 0 0 0 0 -0.3593 -2.1797 1.3754 C 0 0 1 0 0 0 -1.4121 -2.3014 1.1141 H 0 0 0 0 0 0 -0.0064 -0.6648 1.5309 C 0 0 1 0 0 0 1.0575 -0.5829 1.7618 H 0 0 0 0 0 0 -0.2802 0.1133 0.2240 C 0 0 0 0 0 0 0.0456 1.5946 0.3366 C 0 0 0 0 0 0 -0.9905 2.5499 0.3994 C 0 0 0 0 0 0 -0.6826 3.9204 0.5086 C 0 0 0 0 0 0 0.6615 4.3594 0.5532 C 0 0 0 0 0 0 1.6924 3.3932 0.4875 C 0 0 0 0 0 0 1.3888 2.0219 0.3783 C 0 0 0 0 0 0 0.9819 5.7982 0.6624 N 0 3 0 0 0 0 2.1633 6.1266 0.6930 O 0 0 0 0 0 0 0.0504 6.5943 0.7202 O 0 5 0 0 0 0 0.4251 -2.7220 0.3377 O 0 0 0 0 0 0 -0.4900 -7.1227 5.9530 H 0 0 0 0 0 0 0.2548 -5.5810 5.5824 H 0 0 0 0 0 0 -0.6290 -5.7875 7.0931 H 0 0 0 0 0 0 -1.8268 -5.8309 4.2778 H 0 0 0 0 0 0 -4.0384 -6.1099 5.3559 H 0 0 0 0 0 0 -2.9778 -7.4560 5.7447 H 0 0 0 0 0 0 -3.2741 -6.1968 6.9403 H 0 0 0 0 0 0 -2.2260 -3.8130 6.5342 H 0 0 0 0 0 0 -3.1402 -3.8287 5.0581 H 0 0 0 0 0 0 -1.9785 -3.1628 3.0047 H 0 0 0 0 0 0 -1.3203 -0.0134 -0.0809 H 0 0 0 0 0 0 0.3163 -0.2999 -0.5916 H 0 0 0 0 0 0 -2.0279 2.2469 0.3533 H 0 0 0 0 0 0 -1.4854 4.6436 0.5506 H 0 0 0 0 0 0 2.7267 3.7073 0.5147 H 0 0 0 0 0 0 2.1973 1.3056 0.3186 H 0 0 0 0 0 0 -1.6989 -0.2520 2.7143 H 0 0 0 0 0 0 -0.4179 -0.3504 3.5765 H 0 0 0 0 0 0 1.1629 -3.1358 0.7806 H 0 0 0 0 0 0 -0.5888 -0.8873 5.0739 O 0 5 0 0 0 0 -0.7162 0.0015 2.6457 N 0 3 0 0 0 0 -0.5987 0.9987 2.6516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 47 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 45 1 0 0 0 43 47 1 0 0 0 44 47 1 0 0 0 47 48 1 0 0 0 M CHG 4 23 1 25 -1 46 -1 47 1 M END > ZINC03870376 > 5_R_9_7_4_6 > 12_R_26_10_14_13 > 14_R_47_12_16_15 > -110.494 > 9.91827e-05 > 1 > 5_R_9_7_4_6 > 12_R_26_10_14_13 > 14_R_47_12_16_15 > 5_R_9_7_4_6 > 12_R_26_10_14_13 > 14_R_47_12_16_15 > ZINC03870376-1427 $$$$ ZINC03871154 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.6238 0.5590 6.3727 C 0 0 0 0 0 0 1.0303 0.8367 4.9371 C 0 0 0 0 0 0 0.6788 0.0737 3.8774 C 0 0 0 0 0 0 1.0585 0.3721 2.5707 N 0 0 0 0 0 0 1.9082 1.4811 2.3574 C 0 0 0 0 0 0 2.2993 1.7772 1.2347 O 0 0 0 0 0 0 2.2544 2.2481 3.4328 N 0 0 0 0 0 0 1.8631 1.9862 4.6574 C 0 0 0 0 0 0 2.2733 2.8173 5.6235 N 0 0 0 0 0 0 0.6990 -0.5729 1.4092 C 0 0 2 0 0 0 -0.0353 0.1333 0.1880 C 0 0 2 0 0 0 -1.3413 -0.6907 0.0382 C 0 0 1 0 0 0 -1.5654 -1.2875 1.4574 C 0 0 1 0 0 0 -0.2257 -1.5035 1.9003 O 0 0 0 0 0 0 -2.2908 -0.3155 2.4216 C 0 0 0 0 0 0 -2.2606 -2.6740 1.4505 C 0 0 0 0 0 0 -2.6159 -3.1111 2.7544 O 0 0 0 0 0 0 -2.5489 0.0776 -0.5497 C 0 0 0 0 0 0 -1.1437 -1.7405 -0.9009 O 0 0 0 0 0 0 0.8175 0.1916 -1.1072 C 0 0 0 0 0 0 -0.3701 1.4842 0.4465 O 0 0 0 0 0 0 1.9588 -1.3928 1.0649 C 0 0 0 0 0 0 0.0552 1.3979 6.7739 H 0 0 0 0 0 0 0.0004 -0.3329 6.4382 H 0 0 0 0 0 0 1.5065 0.4013 6.9925 H 0 0 0 0 0 0 0.0832 -0.7999 4.0936 H 0 0 0 0 0 0 2.8537 3.5982 5.3580 H 0 0 0 0 0 0 2.0021 2.6670 6.5814 H 0 0 0 0 0 0 -1.8445 0.6775 2.4253 H 0 0 0 0 0 0 -3.3399 -0.2046 2.1493 H 0 0 0 0 0 0 -2.2657 -0.6779 3.4485 H 0 0 0 0 0 0 -3.1697 -2.6281 0.8498 H 0 0 0 0 0 0 -1.6165 -3.4242 0.9893 H 0 0 0 0 0 0 -2.9182 -4.0044 2.6969 H 0 0 0 0 0 0 -2.3227 0.4802 -1.5369 H 0 0 0 0 0 0 -3.4239 -0.5658 -0.6419 H 0 0 0 0 0 0 -2.8394 0.9248 0.0718 H 0 0 0 0 0 0 -0.8887 -1.3412 -1.7194 H 0 0 0 0 0 0 1.7121 0.7994 -0.9811 H 0 0 0 0 0 0 1.1522 -0.7899 -1.4408 H 0 0 0 0 0 0 0.2495 0.6356 -1.9246 H 0 0 0 0 0 0 0.4265 1.8706 0.8051 H 0 0 0 0 0 0 2.7375 -0.7585 0.6426 H 0 0 0 0 0 0 2.3464 -1.8661 1.9667 H 0 0 0 0 0 0 1.7068 -2.1757 0.3501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 22 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 18 1 0 0 0 12 19 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 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC03871154 > 10_S_14_4_11_22 > 11_R_21_10_12_20 > 12_S_19_11_13_18 > 13_R_14_12_16_15 > -4.78179 > 9.53248e-05 > 1 > 10_S_14_4_11_22 > 11_R_21_10_12_20 > 12_S_19_11_13_18 > 13_R_14_12_16_15 > 10_S_14_4_11_22 > 11_R_21_10_12_20 > 12_S_19_11_13_18 > 13_R_14_12_16_15 > ZINC03871154-1428 $$$$ ZINC03873030 3D Structure written by MMmdl. 35 34 0 0 1 0 999 V2000 4.6681 1.2354 -1.5946 C 0 0 0 0 0 0 3.5322 2.2540 -1.4518 C 0 0 0 0 0 0 2.3419 1.6955 -0.6576 C 0 0 0 0 0 0 1.2003 2.7099 -0.5112 C 0 0 0 0 0 0 -0.1766 1.9773 0.4373 S 0 0 1 0 0 0 -0.9603 1.0199 -0.5051 N 0 0 0 0 0 0 0.2963 1.4707 1.7298 O 0 0 0 0 0 0 -1.3346 3.3494 0.7626 C 0 0 0 0 0 0 -2.7243 2.8580 1.2529 C 0 0 0 0 0 0 -2.7895 1.9585 2.5305 C 0 0 1 0 0 0 -2.0972 2.6332 3.7383 C 0 0 0 0 0 0 -4.2328 1.6063 2.9250 C 0 0 0 0 0 0 -4.3566 0.7141 3.7945 O 0 0 0 0 0 0 5.0526 0.9314 -0.6203 H 0 0 0 0 0 0 4.3330 0.3384 -2.1167 H 0 0 0 0 0 0 5.4997 1.6559 -2.1610 H 0 0 0 0 0 0 3.2031 2.5620 -2.4452 H 0 0 0 0 0 0 3.9166 3.1496 -0.9616 H 0 0 0 0 0 0 2.6758 1.3830 0.3334 H 0 0 0 0 0 0 1.9630 0.7959 -1.1458 H 0 0 0 0 0 0 0.8319 3.0314 -1.4842 H 0 0 0 0 0 0 1.5461 3.5917 0.0282 H 0 0 0 0 0 0 -1.1464 1.4037 -1.4360 H 0 0 0 0 0 0 -0.8775 4.0072 1.5026 H 0 0 0 0 0 0 -1.4508 3.9339 -0.1496 H 0 0 0 0 0 0 -3.3311 3.7483 1.4290 H 0 0 0 0 0 0 -3.2238 2.3419 0.4307 H 0 0 0 0 0 0 -2.5329 3.6151 3.9276 H 0 0 0 0 0 0 -2.2158 2.0538 4.6557 H 0 0 0 0 0 0 -1.0285 2.7696 3.5809 H 0 0 0 0 0 0 -2.6522 0.2647 1.4348 H 0 0 0 0 0 0 -1.2395 0.6328 2.2442 H 0 0 0 0 0 0 -5.1697 2.1317 2.2963 O 0 5 0 0 0 0 -2.2499 0.6167 2.2889 N 0 3 0 0 0 0 -2.6123 0.0743 3.0651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 31 34 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03873030 > 5_R_7_6_8_4 > 10_S_34_12_9_11 > -163.889 > 3.20494e-05 > 1 > 5_R_7_6_8_4 > 10_S_34_12_9_11 > 5_R_7_6_8_4 > 10_S_34_12_9_11 > ZINC03873030-1429 $$$$ ZINC03873261 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.6414 -0.1780 0.3907 C 0 0 0 0 0 0 -2.4414 0.8904 -0.7035 C 0 0 2 0 0 0 -1.0921 1.6335 -0.5349 C 0 0 0 0 0 0 -1.0659 3.0779 -0.0175 C 0 0 0 0 0 0 -0.0077 3.6577 0.2202 O 0 0 0 0 0 0 -2.3689 3.7675 0.1595 C 0 0 0 0 0 0 -2.7055 5.0984 0.5800 C 0 0 0 0 0 0 -4.0706 5.1575 0.5744 C 0 0 0 0 0 0 -4.5537 4.0404 -0.0243 N 0 0 0 0 0 0 -3.5257 3.1396 -0.2123 C 0 0 0 0 0 0 -3.6713 1.8130 -0.7924 C 0 0 0 0 0 0 -4.7279 1.4296 -1.2919 O 0 0 0 0 0 0 -5.9548 4.1007 -0.3471 C 0 0 0 0 0 0 -6.2085 5.6359 -0.2463 C 0 0 1 0 0 0 -7.2387 5.8771 0.0201 H 0 0 0 0 0 0 -5.1803 6.1111 0.8051 C 0 0 0 0 0 0 -1.7711 6.2533 0.8519 C 0 0 0 0 0 0 -1.2251 6.8033 -0.3474 O 0 0 0 0 0 0 -1.9872 7.3303 -1.3212 C 0 0 0 0 0 0 -3.2202 7.3152 -1.3943 O 0 0 0 0 0 0 -1.1580 7.8775 -2.2563 N 0 0 0 0 0 0 -0.0348 0.9993 -0.8222 N 0 0 0 0 0 0 -1.8476 -0.9256 0.3542 H 0 0 0 0 0 0 -2.6376 0.2602 1.3895 H 0 0 0 0 0 0 -3.5866 -0.7072 0.2616 H 0 0 0 0 0 0 -6.1570 3.6745 -1.3310 H 0 0 0 0 0 0 -6.5105 3.5400 0.4070 H 0 0 0 0 0 0 -5.5680 5.9820 1.8175 H 0 0 0 0 0 0 -4.8745 7.1530 0.6965 H 0 0 0 0 0 0 -6.2497 5.8147 -2.3191 H 0 0 0 0 0 0 -6.1272 7.2596 -1.5190 H 0 0 0 0 0 0 -2.2993 7.0324 1.4025 H 0 0 0 0 0 0 -0.9539 5.9111 1.4873 H 0 0 0 0 0 0 -0.1638 7.8217 -2.0868 H 0 0 0 0 0 0 -1.5583 8.3387 -3.0568 H 0 0 0 0 0 0 0.7866 1.5716 -0.6579 H 0 0 0 0 0 0 -2.3968 0.3728 -1.6619 H 0 0 0 0 0 0 -5.8493 6.2901 -1.5256 N 0 3 0 0 0 0 -4.8303 6.2869 -1.5979 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 37 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 2 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 17 1 0 0 0 8 16 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 1 0 0 0 14 16 1 0 0 0 14 38 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 30 38 1 0 0 0 31 38 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03873261 > 2_R_11_3_1_37 > 14_R_38_13_16_15 > 13.8983 > 9.24029e-05 > 1 > 2_R_11_3_1_37 > 14_R_38_13_16_15 > 2_R_11_3_1_37 > 14_R_38_13_16_15 > ZINC03873261-1430 $$$$ ZINC03873579 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 1.8190 3.2286 -3.7444 C 0 0 0 0 0 0 1.3826 2.4039 -2.5275 C 0 0 0 0 0 0 1.6125 3.1415 -1.1975 C 0 0 0 0 0 0 1.2396 2.2958 0.0381 C 0 0 1 0 0 0 1.8188 1.3743 -0.0262 H 0 0 0 0 0 0 1.6345 2.9837 1.3575 C 0 0 0 0 0 0 -0.1960 1.9378 0.0249 N 0 0 2 0 0 0 -1.1985 2.9990 0.2502 C 0 0 0 0 0 0 -1.9149 2.9607 1.6009 C 0 0 0 0 0 0 -1.4246 3.5387 2.5688 O 0 0 0 0 0 0 -3.0892 2.3149 1.6394 N 0 0 0 0 0 0 -4.0412 2.8355 2.5549 O 0 0 0 0 0 0 -0.6889 0.2771 0.0236 S 0 0 0 0 0 0 -2.1433 0.2629 -0.2051 O 0 0 0 0 0 0 0.2183 -0.4408 -0.8825 O 0 0 0 0 0 0 -0.3532 -0.2749 1.7017 C 0 0 0 0 0 0 0.9705 -0.5656 2.0832 C 0 0 0 0 0 0 1.2472 -0.9993 3.3953 C 0 0 0 0 0 0 0.1957 -1.1538 4.3344 C 0 0 0 0 0 0 -1.1267 -0.8754 3.9319 C 0 0 0 0 0 0 -1.4061 -0.4431 2.6205 C 0 0 0 0 0 0 0.3732 -1.5714 5.6344 O 0 0 0 0 0 0 1.6963 -1.8248 6.0836 C 0 0 0 0 0 0 2.8820 3.4673 -3.7007 H 0 0 0 0 0 0 1.6412 2.6781 -4.6687 H 0 0 0 0 0 0 1.2655 4.1660 -3.8058 H 0 0 0 0 0 0 1.9233 1.4564 -2.5195 H 0 0 0 0 0 0 0.3277 2.1463 -2.6306 H 0 0 0 0 0 0 1.0695 4.0864 -1.2010 H 0 0 0 0 0 0 2.6678 3.4096 -1.1297 H 0 0 0 0 0 0 1.1812 3.9694 1.4629 H 0 0 0 0 0 0 1.3332 2.3909 2.2218 H 0 0 0 0 0 0 2.7147 3.1186 1.4169 H 0 0 0 0 0 0 -0.7463 3.9835 0.1438 H 0 0 0 0 0 0 -1.9405 2.9381 -0.5464 H 0 0 0 0 0 0 -3.5365 1.9480 0.8079 H 0 0 0 0 0 0 -4.7034 2.1639 2.6142 H 0 0 0 0 0 0 1.7680 -0.4597 1.3636 H 0 0 0 0 0 0 2.2732 -1.2104 3.6548 H 0 0 0 0 0 0 -1.9338 -0.9957 4.6399 H 0 0 0 0 0 0 -2.4226 -0.2416 2.3209 H 0 0 0 0 0 0 2.1594 -2.6368 5.5215 H 0 0 0 0 0 0 2.3198 -0.9325 6.0120 H 0 0 0 0 0 0 1.6690 -2.1238 7.1314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03873579 > 4_R_7_3_6_5 > -6.12198 > 6.01699e-05 > 1 > 4_R_7_3_6_5 > 7_S_13_4_8 > 4_R_7_3_6_5 > 7_S_13_4_8 > ZINC03873579-1431 $$$$ ZINC03874323 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 5.8711 0.5941 3.2683 C 0 0 0 0 0 0 4.7843 0.2478 2.2714 C 0 0 0 0 0 0 3.9449 -0.8651 2.4951 C 0 0 0 0 0 0 2.9382 -1.1868 1.5630 C 0 0 0 0 0 0 2.7763 -0.3956 0.4098 C 0 0 0 0 0 0 3.6160 0.7102 0.1750 C 0 0 0 0 0 0 4.6207 1.0323 1.1094 C 0 0 0 0 0 0 1.4614 -0.7864 -0.7414 S 0 0 0 0 0 0 1.2545 -2.2405 -0.7512 O 0 0 0 0 0 0 1.6795 -0.0373 -1.9872 O 0 0 0 0 0 0 0.0982 -0.1025 0.0276 N 0 0 1 0 0 0 -0.0450 1.3535 -0.0255 C 0 0 2 0 0 0 0.9043 1.8030 -0.3197 H 0 0 0 0 0 0 -0.4325 1.8984 1.3626 C 0 0 0 0 0 0 0.6688 1.6848 2.4202 C 0 0 0 0 0 0 0.3067 2.2817 3.7782 C 0 0 0 0 0 0 -0.4172 3.2645 3.8714 O 0 0 0 0 0 0 0.7985 1.6940 4.8609 N 0 0 0 0 0 0 -1.0648 1.7495 -1.0951 C 0 0 0 0 0 0 -1.8215 0.9102 -1.5877 O 0 0 0 0 0 0 -1.0317 3.0595 -1.3922 O 0 0 0 0 0 0 -1.9147 3.6010 -2.3644 C 0 0 0 0 0 0 -2.3080 5.0095 -1.9042 C 0 0 0 0 0 0 -1.2185 3.6140 -3.7329 C 0 0 0 0 0 0 6.8261 0.1816 2.9414 H 0 0 0 0 0 0 5.9792 1.6751 3.3633 H 0 0 0 0 0 0 5.6446 0.1912 4.2559 H 0 0 0 0 0 0 4.0714 -1.4785 3.3759 H 0 0 0 0 0 0 2.2846 -2.0329 1.7205 H 0 0 0 0 0 0 3.4821 1.3054 -0.7168 H 0 0 0 0 0 0 5.2655 1.8807 0.9279 H 0 0 0 0 0 0 -0.7331 -0.5002 -0.4163 H 0 0 0 0 0 0 -0.6440 2.9668 1.2820 H 0 0 0 0 0 0 -1.3618 1.4360 1.6996 H 0 0 0 0 0 0 0.8598 0.6185 2.5389 H 0 0 0 0 0 0 1.6011 2.1411 2.0865 H 0 0 0 0 0 0 1.3903 0.8832 4.7863 H 0 0 0 0 0 0 0.5503 2.0859 5.7558 H 0 0 0 0 0 0 -2.8244 3.0015 -2.4307 H 0 0 0 0 0 0 -1.4346 5.6556 -1.8113 H 0 0 0 0 0 0 -2.9962 5.4748 -2.6100 H 0 0 0 0 0 0 -2.8030 4.9773 -0.9332 H 0 0 0 0 0 0 -0.9566 2.6030 -4.0474 H 0 0 0 0 0 0 -1.8680 4.0374 -4.4991 H 0 0 0 0 0 0 -0.3011 4.2024 -3.7070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03874323 > 12_R_11_19_14_13 > -66.333 > 0.000112359 > 1 > 11_R_8_12_32 > 12_R_11_19_14_13 > 11_R_8_12_32 > 12_R_11_19_14_13 > ZINC03874323-1432 $$$$ ZINC03874369 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 5.6587 0.5336 3.3357 C 0 0 0 0 0 0 4.5726 0.3056 2.3040 C 0 0 0 0 0 0 3.7192 -0.8145 2.4066 C 0 0 0 0 0 0 2.7327 -1.0408 1.4258 C 0 0 0 0 0 0 2.6061 -0.1485 0.3441 C 0 0 0 0 0 0 3.4550 0.9698 0.2341 C 0 0 0 0 0 0 4.4383 1.1970 1.2178 C 0 0 0 0 0 0 1.3362 -0.4380 -0.8861 S 0 0 0 0 0 0 1.0987 -1.8809 -1.0056 O 0 0 0 0 0 0 1.6067 0.3910 -2.0699 O 0 0 0 0 0 0 -0.0574 0.2143 -0.1415 N 0 0 1 0 0 0 -0.1805 1.6674 -0.0133 C 0 0 2 0 0 0 0.8060 2.1239 -0.1058 H 0 0 0 0 0 0 -0.7393 2.0130 1.3845 C 0 0 0 0 0 0 0.1794 1.5790 2.5421 C 0 0 0 0 0 0 -0.3895 1.9662 3.9152 C 0 0 0 0 0 0 0.5068 1.5037 5.0745 C 0 0 0 0 0 0 -1.0338 2.2489 -1.1476 C 0 0 0 0 0 0 -1.9839 2.9857 -0.9205 O 0 0 0 0 0 0 -0.7186 1.8847 -2.3818 N 0 0 0 0 0 0 6.6086 0.1415 2.9699 H 0 0 0 0 0 0 5.7864 1.5974 3.5387 H 0 0 0 0 0 0 5.4256 0.0340 4.2763 H 0 0 0 0 0 0 3.8322 -1.5165 3.2208 H 0 0 0 0 0 0 2.0807 -1.9011 1.4820 H 0 0 0 0 0 0 3.3560 1.6394 -0.6084 H 0 0 0 0 0 0 5.1013 2.0460 1.1224 H 0 0 0 0 0 0 -0.8829 -0.1618 -0.6088 H 0 0 0 0 0 0 -0.8967 3.0919 1.4459 H 0 0 0 0 0 0 -1.7265 1.5620 1.5008 H 0 0 0 0 0 0 0.3240 0.4983 2.5012 H 0 0 0 0 0 0 1.1663 2.0249 2.4064 H 0 0 0 0 0 0 -0.5212 3.0494 3.9499 H 0 0 0 0 0 0 -1.3852 1.5298 4.0161 H 0 0 0 0 0 0 0.6428 0.4211 5.0345 H 0 0 0 0 0 0 1.4992 1.9497 4.9830 H 0 0 0 0 0 0 -0.9769 1.4341 6.4919 H 0 0 0 0 0 0 0.5366 1.5524 7.1261 H 0 0 0 0 0 0 0.1056 1.3046 -2.5372 H 0 0 0 0 0 0 -1.2609 2.2397 -3.1532 H 0 0 0 0 0 0 -0.0708 1.8686 6.3826 N 0 3 0 0 0 0 -0.1748 2.8718 6.4467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 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 17 35 1 0 0 0 17 36 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 37 41 1 0 0 0 38 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03874369 > 12_R_11_18_14_13 > -51.2713 > 8.18303e-05 > 1 > 11_R_8_12_28 > 12_R_11_18_14_13 > 11_R_8_12_28 > 12_R_11_18_14_13 > ZINC03874369-1433 $$$$ ZINC03874386 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 1.0689 -4.1165 5.1896 C 0 0 0 0 0 0 2.1886 -4.6344 4.2720 C 0 0 0 0 0 0 3.2792 -5.3297 5.1006 C 0 0 0 0 0 0 1.6542 -5.5807 3.1734 C 0 0 0 0 0 0 0.7089 -4.9446 2.1294 C 0 0 2 0 0 0 -0.1755 -4.5219 2.6071 H 0 0 0 0 0 0 0.2247 -5.9521 1.0728 C 0 0 0 0 0 0 0.6982 -5.8167 -0.0875 O 0 0 0 0 0 0 1.3842 -3.9492 1.3244 N 0 0 0 0 0 0 1.3422 -2.6245 1.4028 C 0 0 0 0 0 0 0.9598 -2.0011 2.3937 O 0 0 0 0 0 0 1.8305 -1.8635 0.1747 C 0 0 1 0 0 0 2.7906 -2.2999 -0.1060 H 0 0 0 0 0 0 0.8296 -1.9905 -0.9956 C 0 0 0 0 0 0 1.4034 -1.5816 -2.3391 C 0 0 0 0 0 0 1.2634 -0.2581 -2.8084 C 0 0 0 0 0 0 1.8300 0.1168 -4.0412 C 0 0 0 0 0 0 2.5263 -0.8307 -4.8159 C 0 0 0 0 0 0 2.6551 -2.1558 -4.3569 C 0 0 0 0 0 0 2.0954 -2.5311 -3.1206 C 0 0 0 0 0 0 3.2202 0.2296 0.1012 C 0 0 0 0 0 0 2.8011 1.6891 0.1030 C 0 0 0 0 0 0 1.5890 1.9193 -0.1243 O 0 0 0 0 0 0 0.3363 -3.5316 4.6335 H 0 0 0 0 0 0 0.5388 -4.9381 5.6721 H 0 0 0 0 0 0 1.4667 -3.4690 5.9709 H 0 0 0 0 0 0 2.6538 -3.7743 3.7908 H 0 0 0 0 0 0 4.1045 -5.6574 4.4679 H 0 0 0 0 0 0 3.6908 -4.6586 5.8547 H 0 0 0 0 0 0 2.8858 -6.2081 5.6135 H 0 0 0 0 0 0 1.1316 -6.4163 3.6424 H 0 0 0 0 0 0 2.4927 -6.0311 2.6403 H 0 0 0 0 0 0 1.5181 -4.4210 0.4210 H 0 0 0 0 0 0 0.4920 -3.0256 -1.0912 H 0 0 0 0 0 0 -0.0744 -1.4138 -0.7924 H 0 0 0 0 0 0 0.7357 0.4870 -2.2280 H 0 0 0 0 0 0 1.7312 1.1359 -4.3873 H 0 0 0 0 0 0 2.9590 -0.5405 -5.7621 H 0 0 0 0 0 0 3.1828 -2.8862 -4.9529 H 0 0 0 0 0 0 2.1961 -3.5530 -2.7787 H 0 0 0 0 0 0 3.4828 -0.0571 -0.9176 H 0 0 0 0 0 0 4.0734 0.0455 0.7550 H 0 0 0 0 0 0 -0.5988 -6.8138 1.4313 O 0 5 0 0 0 0 2.0229 -0.4639 0.5759 N 0 3 0 0 0 0 1.9541 -0.4045 1.5822 H 0 0 0 0 0 0 1.3126 0.1763 0.2174 H 0 0 0 0 0 0 3.6707 2.5244 0.3992 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 44 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 3 43 -1 44 1 47 -1 M END > ZINC03874386 > 5_R_9_7_4_6 > 12_R_44_10_14_13 > -161.225 > 4.26757e-05 > 1 > 5_R_9_7_4_6 > 12_R_44_10_14_13 > 5_R_9_7_4_6 > 12_R_44_10_14_13 > ZINC03874386-1434 $$$$ ZINC03876928 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.8713 0.8025 6.1762 C 0 0 0 0 0 0 -5.2809 0.4052 5.7066 C 0 0 0 0 0 0 -6.3133 1.4347 6.1898 C 0 0 0 0 0 0 -5.3591 0.2348 4.1766 C 0 0 0 0 0 0 -4.5448 -0.9541 3.6368 C 0 0 0 0 0 0 -4.6998 -1.0956 2.1939 N 0 0 0 0 0 0 -3.9857 -0.4513 1.1839 C 0 0 0 0 0 0 -4.4647 -0.8973 0.0018 C 0 0 0 0 0 0 -5.4936 -1.8125 0.1917 N 0 0 0 0 0 0 -5.5774 -1.8765 1.5203 C 0 0 0 0 0 0 -6.4973 -2.6661 2.1924 N 0 0 0 0 0 0 -7.4659 -3.4687 1.5703 N 0 0 0 0 0 0 -3.8996 -0.3914 -1.1924 N 0 0 0 0 0 0 -2.8782 0.5214 -1.1530 C 0 0 0 0 0 0 -2.4079 0.9727 -2.2026 O 0 0 0 0 0 0 -2.3992 0.9267 0.0740 N 0 0 0 0 0 0 -2.9148 0.5403 1.2756 C 0 0 0 0 0 0 -2.5453 0.9778 2.3680 O 0 0 0 0 0 0 -1.3101 1.9246 0.0894 C 0 0 0 0 0 0 0.0482 1.2222 0.0137 C 0 0 0 0 0 0 0.1765 0.0454 0.3329 O 0 0 0 0 0 0 1.0879 1.9273 -0.4090 N 0 0 0 0 0 0 -4.4229 -0.8544 -2.4805 C 0 0 0 0 0 0 -3.5396 1.7267 5.7011 H 0 0 0 0 0 0 -3.8448 0.9580 7.2552 H 0 0 0 0 0 0 -3.1342 0.0327 5.9486 H 0 0 0 0 0 0 -5.5341 -0.5490 6.1714 H 0 0 0 0 0 0 -7.3263 1.1428 5.9106 H 0 0 0 0 0 0 -6.2926 1.5354 7.2755 H 0 0 0 0 0 0 -6.1224 2.4200 5.7626 H 0 0 0 0 0 0 -5.0317 1.1551 3.6902 H 0 0 0 0 0 0 -6.4020 0.0989 3.8857 H 0 0 0 0 0 0 -4.8495 -1.8796 4.1249 H 0 0 0 0 0 0 -3.4849 -0.8423 3.8621 H 0 0 0 0 0 0 -6.5095 -2.6131 3.2013 H 0 0 0 0 0 0 -7.7557 -3.0001 0.7112 H 0 0 0 0 0 0 -7.0339 -4.3485 1.2913 H 0 0 0 0 0 0 -1.3235 2.5466 0.9859 H 0 0 0 0 0 0 -1.4059 2.6350 -0.7335 H 0 0 0 0 0 0 1.9758 1.4539 -0.4653 H 0 0 0 0 0 0 0.9851 2.8870 -0.6947 H 0 0 0 0 0 0 -4.8340 -0.0181 -3.0471 H 0 0 0 0 0 0 -3.6275 -1.3074 -3.0737 H 0 0 0 0 0 0 -5.2124 -1.5978 -2.3703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03876928 > -72.7626 > 0.000164821 > 1 > ZINC03876928-1435 $$$$ ZINC03876928 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.8629 0.7991 6.1519 C 0 0 0 0 0 0 -5.2634 0.3668 5.6855 C 0 0 0 0 0 0 -6.3222 1.3548 6.1980 C 0 0 0 0 0 0 -5.3513 0.2224 4.1537 C 0 0 0 0 0 0 -4.5029 -0.9298 3.5892 C 0 0 0 0 0 0 -4.6568 -1.0525 2.1292 N 0 0 0 0 0 0 -3.9882 -0.3773 1.1352 C 0 0 0 0 0 0 -4.4483 -0.8052 -0.0558 C 0 0 0 0 0 0 -5.5223 -1.8868 1.5197 C 0 0 0 0 0 0 -6.3825 -2.7198 2.1026 N 0 0 0 0 0 0 -7.2694 -3.5682 1.4053 N 0 0 0 0 0 0 -3.9483 -0.2753 -1.2669 N 0 0 0 0 0 0 -2.9483 0.6593 -1.2436 C 0 0 0 0 0 0 -2.5222 1.1183 -2.3020 O 0 0 0 0 0 0 -2.4444 1.0574 -0.0278 N 0 0 0 0 0 0 -2.9286 0.6720 1.1866 C 0 0 0 0 0 0 -2.5476 1.1143 2.2700 O 0 0 0 0 0 0 -1.2989 1.9933 -0.0286 C 0 0 0 0 0 0 0.0030 1.1851 -0.0416 C 0 0 0 0 0 0 -0.0256 -0.0405 0.0250 O 0 0 0 0 0 0 1.1503 1.8423 -0.1248 N 0 0 0 0 0 0 -4.4781 -0.7376 -2.5557 C 0 0 0 0 0 0 -3.5636 1.7441 5.6968 H 0 0 0 0 0 0 -3.8347 0.9340 7.2340 H 0 0 0 0 0 0 -3.1027 0.0575 5.9079 H 0 0 0 0 0 0 -5.4829 -0.6023 6.1370 H 0 0 0 0 0 0 -7.3297 1.0384 5.9260 H 0 0 0 0 0 0 -6.2929 1.4346 7.2856 H 0 0 0 0 0 0 -6.1664 2.3550 5.7916 H 0 0 0 0 0 0 -5.0589 1.1646 3.6872 H 0 0 0 0 0 0 -6.3936 0.0590 3.8757 H 0 0 0 0 0 0 -4.7726 -1.8763 4.0596 H 0 0 0 0 0 0 -3.4443 -0.7810 3.8038 H 0 0 0 0 0 0 -6.4245 -2.7601 3.1179 H 0 0 0 0 0 0 -7.0775 -4.5441 1.6411 H 0 0 0 0 0 0 -8.2331 -3.3710 1.6828 H 0 0 0 0 0 0 -1.2975 2.6527 0.8416 H 0 0 0 0 0 0 -1.3128 2.6690 -0.8859 H 0 0 0 0 0 0 2.0029 1.3012 -0.1331 H 0 0 0 0 0 0 1.1855 2.8483 -0.1825 H 0 0 0 0 0 0 -4.8699 0.1020 -3.1339 H 0 0 0 0 0 0 -3.6870 -1.2023 -3.1482 H 0 0 0 0 0 0 -5.2821 -1.4658 -2.4560 H 0 0 0 0 0 0 -5.4064 -1.7507 0.1901 N 0 3 0 0 0 0 -5.9597 -2.2832 -0.4687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 44 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 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 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03876928 > -58.7321 > 7.44646e-05 > 1 > ZINC03876928-1436 $$$$ ZINC03878460 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.4439 7.7836 -6.9046 C 0 0 0 0 0 0 5.5621 6.6990 -6.2835 C 0 0 0 0 0 0 6.1646 6.2754 -5.0689 O 0 0 0 0 0 0 5.5266 5.3089 -4.3234 C 0 0 0 0 0 0 4.3224 4.6761 -4.6997 C 0 0 0 0 0 0 3.7483 3.6978 -3.8704 C 0 0 0 0 0 0 4.3501 3.3236 -2.6447 C 0 0 0 0 0 0 5.5669 3.9648 -2.2529 C 0 0 0 0 0 0 6.1290 4.9416 -3.1083 C 0 0 0 0 0 0 6.2811 3.6591 -0.9885 N 0 3 0 0 0 0 7.4780 3.9246 -0.9249 O 0 0 0 0 0 0 5.6586 3.1622 -0.0528 O 0 5 0 0 0 0 3.7708 2.3659 -1.8793 N 0 0 0 0 0 0 2.3663 1.9836 -1.9689 C 0 0 1 0 0 0 2.2012 1.5223 -2.9444 H 0 0 0 0 0 0 2.0044 1.0169 -0.8250 C 0 0 2 0 0 0 1.3433 0.2512 -1.2355 H 0 0 0 0 0 0 1.2779 1.9005 0.1948 C 0 0 1 0 0 0 1.7905 1.9173 1.1584 H 0 0 0 0 0 0 1.3136 3.3115 -0.4253 C 0 0 1 0 0 0 2.1949 3.8291 -0.0406 H 0 0 0 0 0 0 1.5108 3.0624 -1.8120 O 0 0 0 0 0 0 0.0607 4.1757 -0.2015 C 0 0 0 0 0 0 0.3547 5.5441 -0.4259 O 0 0 0 0 0 0 -0.0331 1.4019 0.4057 O 0 0 0 0 0 0 3.1448 0.4127 -0.2449 O 0 0 0 0 0 0 6.5427 8.6370 -6.2335 H 0 0 0 0 0 0 7.4441 7.4023 -7.1109 H 0 0 0 0 0 0 6.0207 8.1418 -7.8431 H 0 0 0 0 0 0 5.4696 5.8608 -6.9758 H 0 0 0 0 0 0 4.5650 7.1004 -6.0951 H 0 0 0 0 0 0 3.8141 4.9227 -5.6191 H 0 0 0 0 0 0 2.8238 3.2473 -4.1978 H 0 0 0 0 0 0 7.0476 5.4340 -2.8244 H 0 0 0 0 0 0 4.1386 2.3067 -0.9295 H 0 0 0 0 0 0 -0.7539 3.8436 -0.8463 H 0 0 0 0 0 0 -0.2825 4.0732 0.8287 H 0 0 0 0 0 0 -0.4536 6.0323 -0.3996 H 0 0 0 0 0 0 0.0540 0.5397 0.7861 H 0 0 0 0 0 0 3.7435 0.2334 -0.9571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03878460 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 45.6147 > 9.85498e-05 > 1 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC03878460-1437 $$$$ ZINC03878827 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.3624 4.5002 -1.3129 C 0 0 0 0 0 0 -1.3775 4.9526 -2.6442 C 0 0 0 0 0 0 -1.5150 4.0443 -3.7229 C 0 0 0 0 0 0 -1.6452 2.6447 -3.4491 C 0 0 0 0 0 0 -1.6392 2.2119 -2.1033 C 0 0 0 0 0 0 -1.4936 3.1281 -1.0509 C 0 0 0 0 0 0 -1.4304 2.5243 0.6331 S 0 0 0 0 0 0 -2.6525 1.7513 0.8876 O 0 0 0 0 0 0 -1.0207 3.6222 1.5207 O 0 0 0 0 0 0 -0.1398 1.4037 0.5884 N 0 0 2 0 0 0 1.2120 1.9069 0.3713 C 0 0 0 0 0 0 1.9509 0.9021 -0.5158 C 0 0 0 0 0 0 1.1660 0.6933 -1.6778 O 0 0 0 0 0 0 -1.7664 1.6093 -4.5038 N 0 3 0 0 0 0 -1.3918 0.4713 -4.2318 O 0 0 0 0 0 0 -2.2468 1.9106 -5.5924 O 0 5 0 0 0 0 -1.5040 4.5331 -4.9818 N 0 0 0 0 0 0 -1.5594 5.9155 -5.4250 C 0 0 0 0 0 0 -1.5028 5.9577 -6.9554 C 0 0 0 0 0 0 -2.5479 5.1449 -7.4562 O 0 0 0 0 0 0 -1.2480 5.1964 -0.4944 H 0 0 0 0 0 0 -1.2747 6.0127 -2.8199 H 0 0 0 0 0 0 -1.7320 1.1622 -1.8680 H 0 0 0 0 0 0 -0.3436 0.6790 -0.1009 H 0 0 0 0 0 0 1.1769 2.8847 -0.1118 H 0 0 0 0 0 0 1.7100 2.0416 1.3324 H 0 0 0 0 0 0 2.9359 1.2831 -0.7906 H 0 0 0 0 0 0 2.0998 -0.0444 0.0073 H 0 0 0 0 0 0 1.6164 0.0851 -2.2486 H 0 0 0 0 0 0 -1.8620 3.9182 -5.7155 H 0 0 0 0 0 0 -2.4828 6.3753 -5.0686 H 0 0 0 0 0 0 -0.7257 6.4814 -5.0071 H 0 0 0 0 0 0 -1.6191 6.9808 -7.3164 H 0 0 0 0 0 0 -0.5419 5.5886 -7.3181 H 0 0 0 0 0 0 -2.5078 5.1373 -8.4009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03878827 > -8.99097 > 7.11393e-05 > 1 > 10_S_7_11_24 > 10_S_7_11_24 > ZINC03878827-1438 $$$$ ZINC03881687 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.5271 2.4815 -2.8725 C 0 0 0 0 0 0 0.2895 3.3844 -3.0744 C 0 0 2 0 0 0 0.4147 3.7360 -4.0968 H 0 0 0 0 0 0 0.3474 4.6404 -2.2064 C 0 0 0 0 0 0 -0.0453 4.3495 -0.7594 C 0 0 0 0 0 0 -1.4683 3.7224 -0.5768 C 0 0 1 0 0 0 -2.1645 4.4624 -0.9733 H 0 0 0 0 0 0 -1.6228 2.4307 -1.4841 C 0 0 1 0 0 0 -1.1202 2.7096 -2.9737 C 0 0 1 0 0 0 -2.1162 3.5158 -3.8508 C 0 0 0 0 0 0 -1.8381 3.0391 -5.2633 C 0 0 0 0 0 0 -1.3589 1.5850 -5.0893 C 0 0 2 0 0 0 -1.0743 1.4691 -3.6829 O 0 0 0 0 0 0 -0.0584 1.2969 -5.8892 C 0 0 0 0 0 0 -0.2953 1.2389 -7.3958 C 0 0 0 0 0 0 -0.1099 2.2851 -8.0522 O 0 0 0 0 0 0 -2.5120 0.5878 -5.3976 C 0 0 0 0 0 0 -2.0401 -0.7177 -5.6583 O 0 0 0 0 0 0 -0.8251 1.2726 -0.8213 C 0 0 0 0 0 0 -1.1602 1.0377 0.6633 C 0 0 0 0 0 0 -1.0112 2.3119 1.5120 C 0 0 1 0 0 0 0.0473 2.5715 1.5391 H 0 0 0 0 0 0 -1.8187 3.5383 0.9678 C 0 0 2 0 0 0 -3.3458 3.3515 1.1944 C 0 0 0 0 0 0 -1.4176 4.8481 1.7366 C 0 0 0 0 0 0 -1.9778 5.0339 3.0270 O 0 0 0 0 0 0 -1.3758 1.9619 2.8335 O 0 0 0 0 0 0 -3.0983 1.9400 -1.5890 C 0 0 0 0 0 0 1.3667 1.4774 -3.2658 H 0 0 0 0 0 0 2.3803 2.8944 -3.4106 H 0 0 0 0 0 0 1.8400 2.3969 -1.8353 H 0 0 0 0 0 0 1.3500 5.0681 -2.2431 H 0 0 0 0 0 0 -0.3107 5.4093 -2.6098 H 0 0 0 0 0 0 0.7136 3.7144 -0.3057 H 0 0 0 0 0 0 0.0354 5.3124 -0.2608 H 0 0 0 0 0 0 -3.1603 3.2930 -3.6542 H 0 0 0 0 0 0 -2.0164 4.5950 -3.7558 H 0 0 0 0 0 0 -1.0627 3.6503 -5.7261 H 0 0 0 0 0 0 -2.7098 3.1277 -5.9117 H 0 0 0 0 0 0 0.7023 2.0490 -5.6908 H 0 0 0 0 0 0 0.3731 0.3471 -5.5750 H 0 0 0 0 0 0 -3.2485 0.5653 -4.5971 H 0 0 0 0 0 0 -3.0421 0.8989 -6.2990 H 0 0 0 0 0 0 -1.4967 -0.6171 -6.4553 H 0 0 0 0 0 0 -0.9817 0.3486 -1.3802 H 0 0 0 0 0 0 0.2391 1.4558 -0.8721 H 0 0 0 0 0 0 -2.1594 0.6218 0.7790 H 0 0 0 0 0 0 -0.4907 0.2660 1.0439 H 0 0 0 0 0 0 -3.7155 2.3784 0.9013 H 0 0 0 0 0 0 -3.6117 3.4090 2.2492 H 0 0 0 0 0 0 -3.9255 4.1134 0.6751 H 0 0 0 0 0 0 -0.3359 4.8979 1.8629 H 0 0 0 0 0 0 -1.7141 5.7207 1.1530 H 0 0 0 0 0 0 -1.5488 5.7609 3.4481 H 0 0 0 0 0 0 -0.8282 1.2499 3.1216 H 0 0 0 0 0 0 -3.4104 1.2646 -0.8018 H 0 0 0 0 0 0 -3.8074 2.7667 -1.6125 H 0 0 0 0 0 0 -3.2554 1.3458 -2.4869 H 0 0 0 0 0 0 -0.6947 0.1425 -7.8487 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 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 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 59 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03881687 > 2_R_9_4_1_3 > 6_R_8_23_5_7 > 8_S_9_6_19_28 > 9_R_13_8_2_10 > 12_S_13_17_14_11 > 21_S_27_23_20_22 > 23_R_21_25_6_24 > 44.4522 > 0.000107128 > 1 > 2_R_9_4_1_3 > 6_R_8_23_5_7 > 8_S_9_6_19_28 > 9_R_13_8_2_10 > 12_S_13_17_14_11 > 21_S_27_23_20_22 > 23_R_21_25_6_24 > 2_R_9_4_1_3 > 6_R_8_23_5_7 > 8_S_9_6_19_28 > 9_R_13_8_2_10 > 12_S_13_17_14_11 > 21_S_27_23_20_22 > 23_R_21_25_6_24 > ZINC03881687-1439 $$$$ ZINC03886244 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 1.3386 -3.0666 -1.9683 C 0 0 0 0 0 0 0.7493 -2.0548 -0.9639 C 0 0 1 0 0 0 -0.3214 -2.2660 -0.9556 H 0 0 0 0 0 0 1.2852 -2.3237 0.4614 C 0 0 0 0 0 0 0.5804 -1.4485 1.5119 C 0 0 0 0 0 0 0.5714 0.0330 1.1025 C 0 0 0 0 0 0 0.0596 0.1935 -0.3425 C 0 0 2 0 0 0 -0.9412 -0.2397 -0.3777 H 0 0 0 0 0 0 0.9020 -0.6056 -1.2682 N 0 0 0 0 0 0 2.0051 -0.0764 -1.8642 C 0 0 0 0 0 0 2.6645 0.8294 -1.3509 O 0 0 0 0 0 0 2.3583 -0.5167 -3.2921 C 0 0 0 0 0 0 2.7891 0.6118 -4.0461 O 0 0 0 0 0 0 3.1767 0.4169 -5.3528 C 0 0 0 0 0 0 3.1441 -0.8327 -6.0202 C 0 0 0 0 0 0 3.5585 -0.9359 -7.3635 C 0 0 0 0 0 0 4.0044 0.2068 -8.0673 C 0 0 0 0 0 0 4.0536 1.4461 -7.3951 C 0 0 0 0 0 0 3.6371 1.5479 -6.0537 C 0 0 0 0 0 0 4.4651 0.1139 -9.4940 C 0 0 0 0 0 0 5.3562 0.8421 -9.9294 O 0 0 0 0 0 0 3.7994 -0.7576 -10.2637 N 0 0 0 0 0 0 4.1279 -0.9162 -11.6095 N 0 0 0 0 0 0 -0.1583 1.6677 -0.7487 C 0 0 0 0 0 0 1.0912 -4.0841 -1.6631 H 0 0 0 0 0 0 0.9251 -2.9414 -2.9684 H 0 0 0 0 0 0 2.4261 -3.0173 -2.0175 H 0 0 0 0 0 0 2.3589 -2.1301 0.4924 H 0 0 0 0 0 0 1.1570 -3.3745 0.7248 H 0 0 0 0 0 0 1.0585 -1.5669 2.4850 H 0 0 0 0 0 0 -0.4479 -1.7919 1.6319 H 0 0 0 0 0 0 1.5775 0.4478 1.1868 H 0 0 0 0 0 0 -0.0530 0.6014 1.7928 H 0 0 0 0 0 0 3.1541 -1.2602 -3.2496 H 0 0 0 0 0 0 1.4792 -0.9450 -3.7730 H 0 0 0 0 0 0 2.8119 -1.7301 -5.5220 H 0 0 0 0 0 0 3.5439 -1.9050 -7.8404 H 0 0 0 0 0 0 4.4132 2.3257 -7.9113 H 0 0 0 0 0 0 3.6764 2.5039 -5.5514 H 0 0 0 0 0 0 3.0422 -1.3004 -9.8766 H 0 0 0 0 0 0 3.5972 -0.2428 -12.1594 H 0 0 0 0 0 0 5.1126 -0.6683 -11.7168 H 0 0 0 0 0 0 0.7388 2.2732 -0.6169 H 0 0 0 0 0 0 -0.4709 1.7522 -1.7899 H 0 0 0 0 0 0 -0.9370 2.1240 -0.1372 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03886244 > 2_S_9_4_1_3 > 7_R_9_6_24_8 > 54.9951 > 7.33881e-05 > 1 > 2_S_9_4_1_3 > 7_R_9_6_24_8 > 2_S_9_4_1_3 > 7_R_9_6_24_8 > ZINC03886244-1440 $$$$ ZINC03887981 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2384 -0.6211 0.2135 C 0 0 0 0 0 0 0.0124 0.0622 0.0927 C 0 0 0 0 0 0 -0.0026 1.4545 -0.1229 C 0 0 0 0 0 0 1.2224 2.1682 -0.2323 C 0 0 0 0 0 0 2.4454 1.4870 -0.0869 C 0 0 0 0 0 0 2.4467 0.0953 0.1211 C 0 0 0 0 0 0 3.9977 -0.7854 0.2273 S 0 0 0 0 0 0 5.0579 0.1854 0.5362 O 0 0 0 0 0 0 3.7777 -1.9642 1.0795 O 0 0 0 0 0 0 4.1922 -1.3382 -1.3765 N 0 0 1 0 0 0 4.6120 -0.3860 -2.3907 C 0 0 2 0 0 0 4.6802 0.6214 -1.9804 H 0 0 0 0 0 0 3.6773 -0.4198 -3.6153 C 0 0 0 0 0 0 2.2530 0.1075 -3.3468 C 0 0 0 0 0 0 1.3602 0.1723 -4.5871 C 0 0 0 0 0 0 0.2104 0.5876 -4.5048 O 0 0 0 0 0 0 1.8530 -0.2240 -5.7555 N 0 0 0 0 0 0 6.0186 -0.8142 -2.8075 C 0 0 0 0 0 0 6.4675 -1.8212 -2.2084 O 0 0 0 0 0 0 1.2387 3.5204 -0.4859 O 0 0 0 0 0 0 0.0218 4.0210 -1.0251 C 0 0 0 0 0 0 -1.1505 3.5130 -0.1717 C 0 0 0 0 0 0 -1.2166 2.0929 -0.2398 O 0 0 0 0 0 0 1.2677 -1.6908 0.3623 H 0 0 0 0 0 0 -0.9178 -0.4819 0.1574 H 0 0 0 0 0 0 3.3837 2.0155 -0.1693 H 0 0 0 0 0 0 5.0736 -1.8984 -1.4127 H 0 0 0 0 0 0 4.1333 0.1865 -4.4003 H 0 0 0 0 0 0 3.6368 -1.4403 -3.9995 H 0 0 0 0 0 0 1.7579 -0.5263 -2.6123 H 0 0 0 0 0 0 2.3048 1.1092 -2.9212 H 0 0 0 0 0 0 2.8072 -0.5514 -5.8053 H 0 0 0 0 0 0 1.2638 -0.1768 -6.5686 H 0 0 0 0 0 0 0.0542 5.1104 -1.0206 H 0 0 0 0 0 0 -0.0847 3.7028 -2.0637 H 0 0 0 0 0 0 -1.0379 3.8279 0.8667 H 0 0 0 0 0 0 -2.0912 3.9263 -0.5352 H 0 0 0 0 0 0 6.5653 -0.1989 -3.7444 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03887981 > 11_R_10_18_13_12 > -92.26 > 7.23789e-05 > 1 > 10_R_7_11_27 > 11_R_10_18_13_12 > 10_R_7_11_27 > 11_R_10_18_13_12 > ZINC03887981-1441 $$$$ ZINC03888037 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.1722 2.1930 1.1030 C 0 0 0 0 0 0 -1.8702 2.7064 1.3392 O 0 0 0 0 0 0 -0.7968 2.0089 0.8288 C 0 0 0 0 0 0 -0.9062 0.8094 0.0826 C 0 0 0 0 0 0 0.2489 0.1635 -0.4009 C 0 0 0 0 0 0 1.5325 0.6965 -0.1547 C 0 0 0 0 0 0 1.6391 1.8880 0.5932 C 0 0 0 0 0 0 0.4858 2.5358 1.0772 C 0 0 0 0 0 0 2.7301 0.0182 -0.6719 C 0 0 0 0 0 0 3.9567 0.5800 -1.1529 C 0 0 0 0 0 0 4.6906 -0.5142 -1.5036 C 0 0 0 0 0 0 3.9899 -1.6288 -1.1253 N 0 0 0 0 0 0 2.7572 -1.3132 -0.6808 N 0 0 0 0 0 0 4.4634 -2.9962 -1.0851 C 0 0 0 0 0 0 5.5939 -3.1369 -0.0430 C 0 0 0 0 0 0 6.9866 -3.0297 -0.6638 C 0 0 0 0 0 0 7.4806 -4.0001 -1.2293 O 0 0 0 0 0 0 7.6458 -1.8796 -0.5766 N 0 0 0 0 0 0 4.3909 1.9526 -1.1956 C 0 0 0 0 0 0 5.6392 2.4485 -1.0087 C 0 0 0 0 0 0 5.8159 3.8528 -1.1844 C 0 0 0 0 0 0 5.8126 5.0064 -1.3352 N 0 0 0 0 0 0 6.9621 1.6924 -0.6333 C 0 0 0 0 0 0 6.8523 0.6179 0.0075 O 0 0 0 0 0 0 -3.3948 2.1477 0.0361 H 0 0 0 0 0 0 -3.2948 1.2018 1.5415 H 0 0 0 0 0 0 -3.9074 2.8513 1.5655 H 0 0 0 0 0 0 -1.8625 0.3606 -0.1336 H 0 0 0 0 0 0 0.1559 -0.7517 -0.9675 H 0 0 0 0 0 0 2.6125 2.3037 0.8098 H 0 0 0 0 0 0 0.5877 3.4463 1.6487 H 0 0 0 0 0 0 5.6932 -0.5825 -1.8976 H 0 0 0 0 0 0 3.6311 -3.6504 -0.8239 H 0 0 0 0 0 0 4.7924 -3.2861 -2.0842 H 0 0 0 0 0 0 5.4788 -2.4174 0.7698 H 0 0 0 0 0 0 5.5286 -4.1222 0.4181 H 0 0 0 0 0 0 7.2380 -1.0034 -0.1921 H 0 0 0 0 0 0 8.5613 -1.8069 -0.9829 H 0 0 0 0 0 0 3.6348 2.6857 -1.4340 H 0 0 0 0 0 0 8.0277 2.1720 -1.0679 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M CHG 1 40 -1 M END > ZINC03888037 > -21.4776 > 0.000101767 > 1 > ZINC03888037-1442 $$$$ ZINC03888297 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0559 1.1693 0.1193 C 0 0 0 0 0 0 -0.7360 1.5270 1.3827 C 0 0 0 0 0 0 -2.1104 1.0532 1.3087 N 0 0 0 0 0 0 -3.1861 1.7344 0.7535 C 0 0 0 0 0 0 -3.3211 2.9834 0.1141 C 0 0 0 0 0 0 -4.5936 3.3800 -0.3521 C 0 0 0 0 0 0 -5.7019 2.5266 -0.1633 C 0 0 0 0 0 0 -5.5642 1.2810 0.4797 C 0 0 0 0 0 0 -4.3016 0.8677 0.9453 C 0 0 0 0 0 0 -3.9316 -0.2957 1.5819 N 0 0 0 0 0 0 -2.6195 -0.1226 1.7620 C 0 0 0 0 0 0 -1.7662 -1.1383 2.4485 C 0 0 0 0 0 0 -1.6552 -0.8794 3.9598 C 0 0 0 0 0 0 -0.5344 -1.6942 4.5941 C 0 0 0 0 0 0 -0.0289 -2.6250 3.9292 O 0 0 0 0 0 0 -7.3122 2.9859 -0.7797 S 0 0 0 0 0 0 -8.3299 2.5387 0.1792 O 0 0 0 0 0 0 -7.2846 4.3625 -1.2911 O 0 0 0 0 0 0 -7.4528 1.9598 -2.1191 N 0 0 0 0 0 0 0.1014 0.0888 -0.0222 H 0 0 0 0 0 0 1.0804 1.5350 0.1890 H 0 0 0 0 0 0 -0.3972 1.6062 -0.7707 H 0 0 0 0 0 0 -0.2514 1.1106 2.2669 H 0 0 0 0 0 0 -0.7482 2.6074 1.5280 H 0 0 0 0 0 0 -2.4581 3.6172 -0.0172 H 0 0 0 0 0 0 -4.7334 4.3275 -0.8554 H 0 0 0 0 0 0 -6.4221 0.6463 0.6305 H 0 0 0 0 0 0 -2.1887 -2.1297 2.2831 H 0 0 0 0 0 0 -0.7815 -1.1571 1.9807 H 0 0 0 0 0 0 -1.4354 0.1704 4.1490 H 0 0 0 0 0 0 -2.5959 -1.1043 4.4602 H 0 0 0 0 0 0 -7.5082 1.0037 -1.7784 H 0 0 0 0 0 0 -8.2960 2.2172 -2.6234 H 0 0 0 0 0 0 -0.1886 -1.3532 5.7440 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC03888297 > -68.3976 > 6.53993e-05 > 1 > ZINC03888297-1443 $$$$ ZINC03888297 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.1528 1.4733 -0.2359 C 0 0 0 0 0 0 -0.4694 2.0816 1.0263 C 0 0 0 0 0 0 -1.7604 1.4602 1.3531 N 0 0 0 0 0 0 -2.9247 1.9146 0.7219 C 0 0 0 0 0 0 -3.1532 2.9094 -0.2289 C 0 0 0 0 0 0 -4.4900 3.0752 -0.6633 C 0 0 0 0 0 0 -5.5280 2.2742 -0.1423 C 0 0 0 0 0 0 -5.2932 1.2709 0.8172 C 0 0 0 0 0 0 -3.9760 1.1190 1.2274 C 0 0 0 0 0 0 -2.0540 0.4260 2.2002 C 0 0 0 0 0 0 -1.0877 -0.3886 3.0209 C 0 0 0 0 0 0 -1.7320 -1.2308 4.1504 C 0 0 0 0 0 0 -2.7515 -2.2165 3.5965 C 0 0 0 0 0 0 -3.9329 -1.7966 3.5493 O 0 0 0 0 0 0 -7.1894 2.5051 -0.7526 S 0 0 0 0 0 0 -7.9620 3.2569 0.2412 O 0 0 0 0 0 0 -7.0883 2.9482 -2.1480 O 0 0 0 0 0 0 -7.8066 0.9231 -0.7807 N 0 0 0 0 0 0 0.3175 0.4016 -0.1146 H 0 0 0 0 0 0 1.1195 1.9300 -0.4509 H 0 0 0 0 0 0 -0.4822 1.6148 -1.1104 H 0 0 0 0 0 0 0.1997 1.9391 1.8759 H 0 0 0 0 0 0 -0.6051 3.1589 0.9241 H 0 0 0 0 0 0 -2.3478 3.5101 -0.6247 H 0 0 0 0 0 0 -4.7439 3.8178 -1.4103 H 0 0 0 0 0 0 -6.1001 0.6595 1.1993 H 0 0 0 0 0 0 -0.5473 -1.0539 2.3460 H 0 0 0 0 0 0 -0.3457 0.2775 3.4581 H 0 0 0 0 0 0 -0.9669 -1.7954 4.6828 H 0 0 0 0 0 0 -2.2176 -0.5871 4.8837 H 0 0 0 0 0 0 -7.4610 0.4406 -1.6083 H 0 0 0 0 0 0 -8.8240 0.9735 -0.7983 H 0 0 0 0 0 0 -2.3066 -3.2105 3.0010 O 0 5 0 0 0 0 -3.3949 0.2407 2.1225 N 0 3 0 0 0 0 -3.8124 -0.5594 2.6623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 34 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03888297 > -130.388 > 0.00011866 > 1 > ZINC03888297-1444 $$$$ ZINC03889009 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.3638 4.0976 2.0746 C 0 0 0 0 0 0 -2.1170 4.6858 2.3534 C 0 0 0 0 0 0 -1.2166 4.9460 1.2997 C 0 0 0 0 0 0 -1.4628 4.4126 0.0172 C 0 0 0 0 0 0 -2.6941 3.7905 -0.2586 C 0 0 0 0 0 0 -3.6856 3.7523 0.7466 C 0 0 0 0 0 0 -5.1063 3.6927 0.3732 C 0 0 0 0 0 0 -5.6957 4.7012 -0.1889 N 0 0 0 0 0 0 -4.9219 5.7633 -0.5819 N 0 0 0 0 0 0 -4.7811 6.9128 0.1015 C 0 0 0 0 0 0 -5.6170 7.3491 0.8895 O 0 0 0 0 0 0 -3.4713 7.6801 -0.1258 C 0 0 0 0 0 0 -2.9217 8.3030 1.1787 C 0 0 0 0 0 0 -0.9864 9.2203 2.4135 C 0 0 0 0 0 0 0.5262 9.4960 2.3266 C 0 0 0 0 0 0 0.7445 10.4455 1.2876 O 0 0 0 0 0 0 0.3739 9.9151 0.0207 C 0 0 0 0 0 0 -1.1433 9.6461 0.0150 C 0 0 0 0 0 0 -0.1410 5.9655 1.4866 C 0 0 0 0 0 0 0.1960 6.3035 2.6360 O 0 0 0 0 0 0 -4.1168 4.0663 2.8495 H 0 0 0 0 0 0 -1.9121 5.0792 3.3398 H 0 0 0 0 0 0 -0.7535 4.5969 -0.7779 H 0 0 0 0 0 0 -2.9296 3.5076 -1.2746 H 0 0 0 0 0 0 -5.6826 2.8039 0.6322 H 0 0 0 0 0 0 -4.1294 5.4881 -1.1425 H 0 0 0 0 0 0 -2.7284 6.9953 -0.5372 H 0 0 0 0 0 0 -3.6506 8.4491 -0.8767 H 0 0 0 0 0 0 -3.5363 9.1591 1.4612 H 0 0 0 0 0 0 -3.0208 7.5758 1.9877 H 0 0 0 0 0 0 -1.5202 10.1281 2.6968 H 0 0 0 0 0 0 -1.1691 8.4822 3.1964 H 0 0 0 0 0 0 1.1119 8.5954 2.1442 H 0 0 0 0 0 0 0.8831 9.9124 3.2686 H 0 0 0 0 0 0 0.9488 9.0157 -0.2050 H 0 0 0 0 0 0 0.6242 10.6445 -0.7498 H 0 0 0 0 0 0 -1.4139 9.2160 -0.9491 H 0 0 0 0 0 0 -1.6972 10.5791 0.1267 H 0 0 0 0 0 0 -1.4894 8.7108 1.1132 N 0 3 0 0 0 0 -0.9138 7.8647 0.9338 H 0 0 0 0 0 0 0.1229 6.6966 0.5039 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 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 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 29 1 0 0 0 13 30 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC03889009 > -49.902 > 6.7241e-05 > 1 > ZINC03889009-1445 $$$$ ZINC03889280 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -0.2935 -4.8309 4.7939 C 0 0 0 0 0 0 -1.3652 -4.2115 3.9037 C 0 0 0 0 0 0 -1.5979 -2.8723 3.7324 C 0 0 0 0 0 0 -2.6850 -2.4178 2.8234 C 0 0 0 0 0 0 -3.0561 -1.2749 2.5462 O 0 0 0 0 0 0 -3.3826 -3.4554 2.2080 N 0 0 0 0 0 0 -4.1311 -3.2164 1.5757 H 0 0 0 0 0 0 -3.1476 -4.8082 2.3795 C 0 0 0 0 0 0 -3.8113 -5.6544 1.7987 O 0 0 0 0 0 0 -2.1234 -5.1584 3.2438 N 0 0 0 0 0 0 -1.9687 -6.1526 3.3532 H 0 0 0 0 0 0 -0.7724 -1.8566 4.4397 C 0 0 0 0 0 0 -0.6780 -0.5660 4.5206 N 0 0 0 0 0 0 -1.4686 0.2807 3.8384 N 0 0 0 0 0 0 -1.3465 1.6127 3.8464 C 0 0 0 0 0 0 -0.5052 2.2304 4.4985 O 0 0 0 0 0 0 -2.3320 2.4198 2.9990 C 0 0 2 0 0 0 -3.3384 2.0847 3.2573 H 0 0 0 0 0 0 -2.0811 2.2153 1.4881 C 0 0 0 0 0 0 -3.3167 2.4739 0.6131 C 0 0 0 0 0 0 -2.9321 2.3673 -1.1488 S 0 0 0 0 0 0 -4.5793 2.5999 -1.8734 C 0 0 0 0 0 0 -1.1951 4.0474 3.3012 H 0 0 0 0 0 0 -2.7385 4.4627 2.8145 H 0 0 0 0 0 0 -0.4399 -4.5396 5.8349 H 0 0 0 0 0 0 -0.3084 -5.9213 4.7587 H 0 0 0 0 0 0 0.7014 -4.5117 4.4801 H 0 0 0 0 0 0 -0.0378 -2.3627 5.0629 H 0 0 0 0 0 0 -2.1780 -0.1808 3.2622 H 0 0 0 0 0 0 -1.7658 1.1880 1.2905 H 0 0 0 0 0 0 -1.2471 2.8347 1.1526 H 0 0 0 0 0 0 -4.0979 1.7461 0.8402 H 0 0 0 0 0 0 -3.7335 3.4629 0.8055 H 0 0 0 0 0 0 -5.2612 1.8153 -1.5446 H 0 0 0 0 0 0 -4.9953 3.5673 -1.5914 H 0 0 0 0 0 0 -4.5168 2.5607 -2.9616 H 0 0 0 0 0 0 -2.1836 3.8392 3.3776 N 0 3 0 0 0 0 -2.4054 3.9247 4.3598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 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 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 37 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03889280 > 17_S_37_15_19_18 > -18.0389 > 9.89016e-05 > 1 > 17_S_37_15_19_18 > 17_S_37_15_19_18 > ZINC03889280-1446 $$$$ ZINC03889802 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -7.2031 2.4100 -2.5149 C 0 0 0 0 0 0 -5.9359 3.1971 -2.1997 C 0 0 0 0 0 0 -5.5373 3.6231 -0.9602 C 0 0 0 0 0 0 -4.2679 4.3831 -0.8089 C 0 0 0 0 0 0 -3.7495 4.8574 0.2038 O 0 0 0 0 0 0 -3.5807 4.5868 -2.0040 N 0 0 0 0 0 0 -2.7108 5.0962 -1.9718 H 0 0 0 0 0 0 -3.9813 4.1556 -3.2564 C 0 0 0 0 0 0 -3.3153 4.3794 -4.2566 O 0 0 0 0 0 0 -5.1762 3.4581 -3.3230 N 0 0 0 0 0 0 -5.4495 3.1524 -4.2484 H 0 0 0 0 0 0 -6.3537 3.3320 0.2482 C 0 0 0 0 0 0 -6.3032 3.5331 1.5279 N 0 0 0 0 0 0 -5.2872 4.1599 2.1491 N 0 0 0 0 0 0 -5.2011 4.3333 3.4730 C 0 0 0 0 0 0 -6.0571 3.9627 4.2770 O 0 0 0 0 0 0 -3.9816 5.0785 4.0280 C 0 0 2 0 0 0 -3.7082 5.8831 3.3425 H 0 0 0 0 0 0 -2.7544 4.1487 4.2620 C 0 0 0 0 0 0 -1.6313 4.8459 5.0597 C 0 0 0 0 0 0 -2.1640 3.5842 2.9538 C 0 0 0 0 0 0 -4.9080 4.9368 5.7842 H 0 0 0 0 0 0 -3.6506 6.0417 5.8328 H 0 0 0 0 0 0 -8.0908 2.9753 -2.2272 H 0 0 0 0 0 0 -7.2945 2.1851 -3.5786 H 0 0 0 0 0 0 -7.2094 1.4580 -1.9822 H 0 0 0 0 0 0 -7.2488 2.7884 -0.0474 H 0 0 0 0 0 0 -4.5485 4.4909 1.5225 H 0 0 0 0 0 0 -3.0809 3.2894 4.8530 H 0 0 0 0 0 0 -1.2797 5.7490 4.5577 H 0 0 0 0 0 0 -1.9308 5.1117 6.0734 H 0 0 0 0 0 0 -0.7672 4.1869 5.1662 H 0 0 0 0 0 0 -1.2876 2.9650 3.1526 H 0 0 0 0 0 0 -2.8695 2.9464 2.4201 H 0 0 0 0 0 0 -1.8500 4.3777 2.2739 H 0 0 0 0 0 0 -4.4236 5.6831 5.2968 N 0 3 0 0 0 0 -5.1107 6.3951 5.1006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 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 27 1 0 0 0 13 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 19 1 0 0 0 17 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 36 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03889802 > 17_S_36_15_19_18 > -13.2643 > 9.57774e-05 > 1 > 17_S_36_15_19_18 > 17_S_36_15_19_18 > ZINC03889802-1447 $$$$ ZINC03889989 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -2.2402 1.9039 3.7650 C 0 0 0 0 0 0 -1.0193 1.0176 3.9185 C 0 0 0 0 0 0 -0.6775 0.5113 5.1888 C 0 0 0 0 0 0 0.4554 -0.3073 5.3651 C 0 0 0 0 0 0 1.2541 -0.6258 4.2367 C 0 0 0 0 0 0 0.9079 -0.1196 2.9668 C 0 0 0 0 0 0 -0.2259 0.7083 2.7933 C 0 0 0 0 0 0 -0.6073 1.2457 1.5827 O 0 0 0 0 0 0 0.1704 0.9308 0.4256 C 0 0 0 0 0 0 -0.4346 1.6421 -0.7875 C 0 0 0 0 0 0 -0.0351 1.4258 -1.9250 O 0 0 0 0 0 0 -1.4144 2.5088 -0.5580 N 0 0 0 0 0 0 2.7471 -1.6334 4.2811 S 0 0 0 0 0 0 2.8482 -2.3615 5.5522 O 0 0 0 0 0 0 2.7992 -2.3682 3.0065 O 0 0 0 0 0 0 3.9695 -0.4426 4.2120 N 0 0 1 0 0 0 4.2268 0.3486 5.4043 C 0 0 2 0 0 0 3.4674 0.1552 6.1616 H 0 0 0 0 0 0 4.2859 1.8667 5.0524 C 0 0 0 0 0 0 3.0720 2.3391 4.2265 C 0 0 0 0 0 0 4.4227 2.7728 6.2919 C 0 0 0 0 0 0 5.5680 -0.1865 5.9277 C 0 0 0 0 0 0 6.1836 -0.9406 5.1330 O 0 0 0 0 0 0 0.7859 -0.8438 6.9740 Cl 0 0 0 0 0 0 -2.9292 1.4733 3.0380 H 0 0 0 0 0 0 -2.7726 2.0220 4.7090 H 0 0 0 0 0 0 -1.9435 2.8931 3.4156 H 0 0 0 0 0 0 -1.2807 0.7544 6.0509 H 0 0 0 0 0 0 1.5571 -0.3768 2.1437 H 0 0 0 0 0 0 0.1733 -0.1445 0.2400 H 0 0 0 0 0 0 1.2017 1.2663 0.5461 H 0 0 0 0 0 0 -1.7020 2.6352 0.4008 H 0 0 0 0 0 0 -1.8325 2.9977 -1.3305 H 0 0 0 0 0 0 4.8968 -0.9290 4.2447 H 0 0 0 0 0 0 5.1766 2.0234 4.4410 H 0 0 0 0 0 0 2.1397 2.1722 4.7649 H 0 0 0 0 0 0 3.1416 3.4027 4.0003 H 0 0 0 0 0 0 3.0146 1.8172 3.2717 H 0 0 0 0 0 0 5.3545 2.5812 6.8246 H 0 0 0 0 0 0 4.4277 3.8272 6.0184 H 0 0 0 0 0 0 3.6061 2.6062 6.9942 H 0 0 0 0 0 0 5.9455 0.1448 7.0686 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 24 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 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 34 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 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03889989 > 17_R_16_22_19_18 > -65.4723 > 7.08279e-05 > 1 > 16_R_13_17_34 > 17_R_16_22_19_18 > 16_R_13_17_34 > 17_R_16_22_19_18 > ZINC03889989-1448 $$$$ ZINC03889992 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -2.7266 -0.0052 0.7603 C 0 0 0 0 0 0 -3.5511 1.2144 0.3981 C 0 0 0 0 0 0 -4.9142 1.2787 0.7502 C 0 0 0 0 0 0 -5.6882 2.4170 0.4457 C 0 0 0 0 0 0 -5.0816 3.5071 -0.2303 C 0 0 0 0 0 0 -3.7196 3.4338 -0.5909 C 0 0 0 0 0 0 -2.9442 2.3040 -0.2596 C 0 0 0 0 0 0 -1.6095 2.2311 -0.5797 O 0 0 0 0 0 0 -0.7825 3.2586 -0.0280 C 0 0 0 0 0 0 -0.5222 2.9843 1.4598 C 0 0 0 0 0 0 0.2110 2.0616 1.8136 O 0 0 0 0 0 0 -1.1318 3.7589 2.3444 N 0 0 0 0 0 0 -5.9746 5.0039 -0.7159 S 0 0 0 0 0 0 -5.1784 5.7137 -1.7307 O 0 0 0 0 0 0 -7.3708 4.6643 -1.0342 O 0 0 0 0 0 0 -6.0075 6.0171 0.6855 N 0 0 1 0 0 0 -6.9123 5.6453 1.7818 C 0 0 0 0 0 0 -4.7312 6.6405 1.0960 C 0 0 0 0 0 0 -3.7001 5.7184 1.7537 C 0 0 0 0 0 0 -4.0997 4.8142 2.5146 O 0 0 0 0 0 0 -7.3564 2.3822 0.9070 Cl 0 0 0 0 0 0 -2.0259 0.2462 1.5573 H 0 0 0 0 0 0 -3.3535 -0.8286 1.1007 H 0 0 0 0 0 0 -2.1513 -0.3447 -0.1012 H 0 0 0 0 0 0 -5.3771 0.4547 1.2708 H 0 0 0 0 0 0 -3.2670 4.2727 -1.0966 H 0 0 0 0 0 0 -1.1911 4.2573 -0.1808 H 0 0 0 0 0 0 0.1743 3.2397 -0.5492 H 0 0 0 0 0 0 -1.0799 3.5733 3.3253 H 0 0 0 0 0 0 -1.7616 4.5260 2.0164 H 0 0 0 0 0 0 -6.5684 4.7400 2.2809 H 0 0 0 0 0 0 -6.9706 6.4424 2.5217 H 0 0 0 0 0 0 -7.9147 5.4608 1.3958 H 0 0 0 0 0 0 -4.2660 7.1010 0.2245 H 0 0 0 0 0 0 -4.9326 7.4540 1.7906 H 0 0 0 0 0 0 -2.5013 5.8625 1.4394 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03889992 > -80.0603 > 8.94681e-05 > 1 > 16_S_13_18_17 > 16_S_13_18_17 > ZINC03889992-1449 $$$$ ZINC03890776 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 6.1920 6.7103 0.3094 C 0 0 0 0 0 0 6.4692 5.6499 -0.7652 C 0 0 0 0 0 0 5.7364 4.3346 -0.4474 C 0 0 0 0 0 0 4.2876 4.5605 -0.0429 C 0 0 0 0 0 0 3.8274 5.7694 0.3395 C 0 0 0 0 0 0 4.6879 7.0192 0.4149 C 0 0 0 0 0 0 3.5010 3.4110 -0.1311 N 0 0 0 0 0 0 2.1531 3.4519 0.0821 N 0 0 0 0 0 0 1.5797 2.2931 0.1686 C 0 0 0 0 0 0 2.2603 1.0818 0.2171 N 0 0 0 0 0 0 1.5595 -0.0480 0.3122 C 0 0 0 0 0 0 2.0834 -1.1506 0.4372 O 0 0 0 0 0 0 0.0500 0.1441 0.2813 C 0 0 2 0 0 0 -0.2874 -0.2353 -0.6845 H 0 0 0 0 0 0 -0.1863 1.9296 0.3035 S 0 0 0 0 0 0 -0.6610 -0.5656 1.4566 C 0 0 0 0 0 0 -2.0935 -0.9720 1.1141 C 0 0 0 0 0 0 -2.3030 -1.5468 0.0477 O 0 0 0 0 0 0 -3.0221 -0.6579 2.0411 N 0 0 0 0 0 0 -4.3434 -0.8877 1.9952 C 0 0 0 0 0 0 -4.9697 -1.4311 1.0971 O 0 0 0 0 0 0 -4.9851 -0.4522 3.0722 N 0 0 0 0 0 0 6.5571 6.3481 1.2716 H 0 0 0 0 0 0 6.7464 7.6249 0.0955 H 0 0 0 0 0 0 7.5410 5.4684 -0.8518 H 0 0 0 0 0 0 6.1397 6.0255 -1.7351 H 0 0 0 0 0 0 6.2385 3.8396 0.3848 H 0 0 0 0 0 0 5.7958 3.6593 -1.3019 H 0 0 0 0 0 0 2.7855 5.8995 0.5946 H 0 0 0 0 0 0 4.4788 7.5443 1.3472 H 0 0 0 0 0 0 4.3829 7.6807 -0.3965 H 0 0 0 0 0 0 3.8914 2.5547 -0.5056 H 0 0 0 0 0 0 3.2603 1.0467 0.2970 H 0 0 0 0 0 0 -0.1420 -1.4902 1.7143 H 0 0 0 0 0 0 -0.6304 0.0578 2.3502 H 0 0 0 0 0 0 -2.6668 -0.1939 2.8550 H 0 0 0 0 0 0 -4.5473 0.0048 3.8517 H 0 0 0 0 0 0 -5.9821 -0.6112 3.0646 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03890776 > 13_R_15_11_16_14 > -69.0567 > 8.52602e-05 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03890776-1450 $$$$ ZINC03890777 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.9986 0.9933 0.7604 C 0 0 0 0 0 0 2.0592 -0.0967 0.2260 C 0 0 0 0 0 0 0.5853 0.2807 0.4571 C 0 0 0 0 0 0 0.2859 1.7185 0.0620 C 0 0 0 0 0 0 1.2599 2.6355 -0.1101 C 0 0 0 0 0 0 2.7402 2.3435 0.0680 C 0 0 0 0 0 0 -1.0752 1.9744 -0.1100 N 0 0 0 0 0 0 -1.5354 3.1978 -0.4686 N 0 0 0 0 0 0 -2.8198 3.2004 -0.5698 C 0 0 0 0 0 0 -3.4622 4.3608 -0.9350 N 0 0 0 0 0 0 -4.7902 4.3495 -1.0485 C 0 0 0 0 0 0 -5.4446 5.3080 -1.4580 O 0 0 0 0 0 0 -5.4550 3.0309 -0.6554 C 0 0 2 0 0 0 -5.9908 3.1743 0.2846 H 0 0 0 0 0 0 -4.0779 1.9110 -0.3392 S 0 0 0 0 0 0 -6.3944 2.5131 -1.7663 C 0 0 0 0 0 0 -7.8398 2.9660 -1.5536 C 0 0 0 0 0 0 -8.6651 2.1268 -1.2001 O 0 0 0 0 0 0 -8.0795 4.2728 -1.7770 N 0 0 0 0 0 0 -9.2452 4.9298 -1.7159 C 0 0 0 0 0 0 -10.3515 4.4561 -1.4990 O 0 0 0 0 0 0 -9.1099 6.2321 -1.9284 N 0 0 0 0 0 0 2.8454 1.1012 1.8353 H 0 0 0 0 0 0 4.0403 0.6990 0.6272 H 0 0 0 0 0 0 2.2780 -1.0531 0.7020 H 0 0 0 0 0 0 2.2372 -0.2342 -0.8415 H 0 0 0 0 0 0 0.3518 0.1743 1.5172 H 0 0 0 0 0 0 -0.0659 -0.4085 -0.0821 H 0 0 0 0 0 0 1.0118 3.6425 -0.4122 H 0 0 0 0 0 0 3.1997 3.1501 0.6398 H 0 0 0 0 0 0 3.2014 2.3527 -0.9200 H 0 0 0 0 0 0 -1.7664 1.2421 0.0318 H 0 0 0 0 0 0 -2.9289 5.1861 -1.1547 H 0 0 0 0 0 0 -6.0586 2.8159 -2.7592 H 0 0 0 0 0 0 -6.3904 1.4224 -1.7718 H 0 0 0 0 0 0 -7.2549 4.8202 -1.9785 H 0 0 0 0 0 0 -8.2216 6.6773 -2.0866 H 0 0 0 0 0 0 -9.9617 6.7713 -1.8947 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03890777 > 13_R_15_11_16_14 > -79.0916 > 0.000135458 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03890777-1451 $$$$ ZINC03890778 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.9748 -3.6148 -7.4119 C 0 0 0 0 0 0 -3.4611 -3.4761 -7.6255 C 0 0 0 0 0 0 -2.9186 -2.2119 -6.9359 C 0 0 0 0 0 0 -3.4413 -2.0564 -5.5161 C 0 0 0 0 0 0 -4.5220 -2.7285 -5.0695 C 0 0 0 0 0 0 -5.3232 -3.7035 -5.9153 C 0 0 0 0 0 0 -2.6961 -1.1630 -4.7450 N 0 0 0 0 0 0 -3.0791 -0.8230 -3.4795 N 0 0 0 0 0 0 -2.1999 -0.1502 -2.8063 C 0 0 0 0 0 0 -0.8968 0.0838 -3.2306 N 0 0 0 0 0 0 -0.0798 0.7868 -2.4463 C 0 0 0 0 0 0 1.1041 0.9722 -2.7104 O 0 0 0 0 0 0 -0.7304 1.3192 -1.1775 C 0 0 1 0 0 0 -0.8273 2.3975 -1.3122 H 0 0 0 0 0 0 -2.3808 0.5975 -1.1701 S 0 0 0 0 0 0 0.0782 0.9701 0.0933 C 0 0 0 0 0 0 -0.1232 1.9898 1.2131 C 0 0 0 0 0 0 -0.0411 3.1861 0.9414 O 0 0 0 0 0 0 -0.3753 1.4694 2.4321 N 0 0 0 0 0 0 -0.5980 2.1281 3.5798 C 0 0 0 0 0 0 -0.6161 3.3388 3.7471 O 0 0 0 0 0 0 -0.8175 1.3200 4.6095 N 0 0 0 0 0 0 -5.4780 -2.7521 -7.8512 H 0 0 0 0 0 0 -5.3562 -4.4918 -7.9364 H 0 0 0 0 0 0 -3.2295 -3.4484 -8.6907 H 0 0 0 0 0 0 -2.9582 -4.3562 -7.2221 H 0 0 0 0 0 0 -3.2343 -1.3345 -7.5019 H 0 0 0 0 0 0 -1.8281 -2.2208 -6.9450 H 0 0 0 0 0 0 -4.8556 -2.6064 -4.0491 H 0 0 0 0 0 0 -6.3873 -3.5163 -5.7684 H 0 0 0 0 0 0 -5.1239 -4.7085 -5.5422 H 0 0 0 0 0 0 -1.9428 -0.6328 -5.1662 H 0 0 0 0 0 0 -0.5275 -0.3577 -4.0530 H 0 0 0 0 0 0 -0.1615 -0.0386 0.4300 H 0 0 0 0 0 0 1.1478 0.9713 -0.1226 H 0 0 0 0 0 0 -0.3997 0.4683 2.4675 H 0 0 0 0 0 0 -0.8217 0.3174 4.5575 H 0 0 0 0 0 0 -0.9891 1.7890 5.4870 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03890778 > 13_S_15_11_16_14 > -69.0543 > 6.40238e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC03890778-1452 $$$$ ZINC03890779 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.8387 3.3302 -1.0164 C 0 0 0 0 0 0 -1.7167 1.8051 -1.1399 C 0 0 0 0 0 0 -0.7095 1.2458 -0.1197 C 0 0 0 0 0 0 -0.9144 1.8214 1.2731 C 0 0 0 0 0 0 -1.6341 2.9411 1.4905 C 0 0 0 0 0 0 -2.3097 3.7417 0.3900 C 0 0 0 0 0 0 -0.2997 1.0734 2.2782 N 0 0 0 0 0 0 -0.3781 1.4261 3.5845 N 0 0 0 0 0 0 0.2620 0.5931 4.3305 C 0 0 0 0 0 0 0.2975 0.7994 5.6902 N 0 0 0 0 0 0 0.9724 -0.0616 6.4515 C 0 0 0 0 0 0 1.1395 0.0885 7.6615 O 0 0 0 0 0 0 1.5601 -1.2557 5.7005 C 0 0 1 0 0 0 1.0012 -2.1524 5.9742 H 0 0 0 0 0 0 1.2223 -0.9045 3.9647 S 0 0 0 0 0 0 3.0684 -1.4225 5.9868 C 0 0 0 0 0 0 3.3303 -2.3931 7.1396 C 0 0 0 0 0 0 3.8005 -3.4970 6.8736 O 0 0 0 0 0 0 3.0128 -1.9384 8.3673 N 0 0 0 0 0 0 3.1767 -2.5452 9.5502 C 0 0 0 0 0 0 3.7092 -3.6258 9.7605 O 0 0 0 0 0 0 2.6886 -1.8372 10.5601 N 0 0 0 0 0 0 -0.8678 3.7839 -1.2216 H 0 0 0 0 0 0 -2.5249 3.7208 -1.7688 H 0 0 0 0 0 0 -1.4153 1.5291 -2.1509 H 0 0 0 0 0 0 -2.6944 1.3507 -0.9735 H 0 0 0 0 0 0 -0.7667 0.1568 -0.0965 H 0 0 0 0 0 0 0.3013 1.5039 -0.4381 H 0 0 0 0 0 0 -1.7774 3.3091 2.4959 H 0 0 0 0 0 0 -2.1220 4.8036 0.5506 H 0 0 0 0 0 0 -3.3857 3.5923 0.4839 H 0 0 0 0 0 0 0.2282 0.2332 2.0554 H 0 0 0 0 0 0 -0.1421 1.6125 6.0896 H 0 0 0 0 0 0 3.5681 -1.8211 5.1031 H 0 0 0 0 0 0 3.5526 -0.4673 6.1957 H 0 0 0 0 0 0 2.5582 -1.0364 8.3741 H 0 0 0 0 0 0 2.2191 -0.9553 10.4413 H 0 0 0 0 0 0 2.7899 -2.2520 11.4740 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03890779 > 13_S_15_11_16_14 > -79.0915 > 6.95019e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC03890779-1453 $$$$ ZINC03891890 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.3522 8.9130 3.8384 C 0 0 0 0 0 0 -4.5394 8.0703 2.6600 N 0 0 0 0 0 0 -5.6959 8.4232 1.8406 C 0 0 0 0 0 0 -3.7027 7.0442 2.3498 C 0 0 0 0 0 0 -2.7851 6.5397 3.3022 C 0 0 0 0 0 0 -1.9187 5.4763 2.9815 C 0 0 0 0 0 0 -1.9461 4.8904 1.7003 C 0 0 0 0 0 0 -2.8570 5.3876 0.7435 C 0 0 0 0 0 0 -3.7242 6.4502 1.0652 C 0 0 0 0 0 0 -1.0284 3.7820 1.3978 C 0 0 0 0 0 0 -0.9809 3.2190 0.2423 N 0 0 0 0 0 0 -0.0816 2.2134 0.1399 N 0 0 1 0 0 0 0.4848 1.9992 -1.1883 C 0 0 2 0 0 0 0.1147 2.7295 -1.9099 H 0 0 0 0 0 0 0.2174 0.6331 -1.5978 N 0 0 0 0 0 0 1.1722 -0.2717 -1.3719 C 0 0 0 0 0 0 1.0935 -1.4513 -1.7116 O 0 0 0 0 0 0 2.3672 0.3121 -0.6276 C 0 0 1 0 0 0 3.2943 -0.0832 -1.0409 H 0 0 0 0 0 0 2.2756 2.0887 -1.0305 S 0 0 0 0 0 0 2.2533 -0.0957 0.8741 C 0 0 0 0 0 0 2.6159 0.9915 1.8736 C 0 0 0 0 0 0 3.7590 0.9660 2.3727 O 0 0 0 0 0 0 -3.3027 9.1875 3.9541 H 0 0 0 0 0 0 -4.9192 9.8422 3.7729 H 0 0 0 0 0 0 -4.6712 8.3855 4.7381 H 0 0 0 0 0 0 -6.2389 7.5283 1.5333 H 0 0 0 0 0 0 -6.4024 9.0557 2.3790 H 0 0 0 0 0 0 -5.3782 8.9582 0.9448 H 0 0 0 0 0 0 -2.7328 6.9497 4.2984 H 0 0 0 0 0 0 -1.2274 5.1088 3.7269 H 0 0 0 0 0 0 -2.8913 4.9540 -0.2453 H 0 0 0 0 0 0 -4.3958 6.8028 0.2988 H 0 0 0 0 0 0 -0.3681 3.4426 2.2007 H 0 0 0 0 0 0 0.5996 2.1261 0.9276 H 0 0 0 0 0 0 -0.6599 0.3812 -2.0169 H 0 0 0 0 0 0 1.2442 -0.4225 1.1299 H 0 0 0 0 0 0 2.8925 -0.9578 1.0618 H 0 0 0 0 0 0 1.7064 1.8119 2.1425 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 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 36 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 18 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03891890 > 13_S_20_12_15_14 > 18_S_20_16_21_19 > -27.4162 > 5.79622e-05 > 1 > 12_R_11_13_35 > 13_S_20_12_15_14 > 18_S_20_16_21_19 > 12_R_11_13_35 > 13_S_20_12_15_14 > 18_S_20_16_21_19 > ZINC03891890-1454 $$$$ ZINC03895839 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -3.4812 1.9046 4.1590 C 0 0 0 0 0 0 -2.3969 2.0421 3.1066 C 0 0 0 0 0 0 -1.3692 2.9951 3.2877 C 0 0 0 0 0 0 -0.3644 3.1533 2.3122 C 0 0 0 0 0 0 -0.3796 2.3407 1.1633 C 0 0 0 0 0 0 -1.3913 1.3811 0.9799 C 0 0 0 0 0 0 -2.4133 1.2375 1.9403 C 0 0 0 0 0 0 -3.5231 0.2346 1.6789 C 0 0 0 0 0 0 0.8526 2.5541 -0.1180 S 0 0 0 0 0 0 1.4352 1.2401 -0.4281 O 0 0 0 0 0 0 1.7409 3.6640 0.2622 O 0 0 0 0 0 0 -0.1232 3.1088 -1.5499 C 0 0 0 0 0 0 0.6079 2.8482 -2.8766 C 0 0 0 0 0 0 -0.4145 2.7618 -4.0008 C 0 0 0 0 0 0 -0.5393 3.6803 -4.8081 O 0 0 0 0 0 0 -1.1860 1.6766 -3.9785 N 0 0 0 0 0 0 -2.5685 1.6056 -4.4095 C 0 0 0 0 0 0 -3.3467 1.0899 -3.1936 C 0 0 0 0 0 0 -2.6707 0.7065 -2.2041 O 0 0 0 0 0 0 -3.5630 0.8691 4.4898 H 0 0 0 0 0 0 -3.2699 2.5205 5.0330 H 0 0 0 0 0 0 -4.4434 2.2151 3.7511 H 0 0 0 0 0 0 -1.3524 3.6196 4.1686 H 0 0 0 0 0 0 0.4154 3.8905 2.4348 H 0 0 0 0 0 0 -1.3954 0.7815 0.0783 H 0 0 0 0 0 0 -3.4639 -0.5977 2.3793 H 0 0 0 0 0 0 -4.5009 0.7068 1.7720 H 0 0 0 0 0 0 -3.4566 -0.1680 0.6657 H 0 0 0 0 0 0 -1.0650 2.5584 -1.5093 H 0 0 0 0 0 0 -0.3703 4.1589 -1.4203 H 0 0 0 0 0 0 1.3388 3.6314 -3.0775 H 0 0 0 0 0 0 1.1542 1.9052 -2.8478 H 0 0 0 0 0 0 -1.1123 1.0722 -3.1600 H 0 0 0 0 0 0 -2.9634 2.5762 -4.7125 H 0 0 0 0 0 0 -2.6779 0.9097 -5.2397 H 0 0 0 0 0 0 -4.5907 1.0943 -3.2617 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03895839 > -86.8108 > 9.37814e-05 > 1 > ZINC03895839-1455 $$$$ ZINC03896917 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -0.4566 0.1625 7.7758 C 0 0 0 0 0 0 -0.6175 1.2381 6.6925 C 0 0 2 0 0 0 -0.4007 2.2104 7.1405 H 0 0 0 0 0 0 -2.0598 1.3042 6.1372 C 0 0 0 0 0 0 -2.1818 2.0585 4.8190 C 0 0 0 0 0 0 -1.9405 3.4482 4.7737 C 0 0 0 0 0 0 -2.0168 4.1414 3.5499 C 0 0 0 0 0 0 -2.3378 3.4498 2.3661 C 0 0 0 0 0 0 -2.5854 2.0644 2.4071 C 0 0 0 0 0 0 -2.5107 1.3708 3.6306 C 0 0 0 0 0 0 0.3344 1.0052 5.6106 N 0 0 0 0 0 0 1.4556 1.6932 5.3798 C 0 0 0 0 0 0 1.9382 2.4932 6.1865 O 0 0 0 0 0 0 2.1482 1.4909 4.0181 C 0 0 1 0 0 0 2.7430 0.5777 4.0676 H 0 0 0 0 0 0 1.1444 1.4183 2.8208 C 0 0 1 0 0 0 0.3932 2.2041 2.9241 H 0 0 0 0 0 0 1.7673 1.5132 1.3969 C 0 0 1 0 0 0 2.4966 0.7121 1.2641 H 0 0 0 0 0 0 0.7156 1.4827 0.2557 C 0 0 1 0 0 0 -0.0097 2.2871 0.3938 H 0 0 0 0 0 0 1.3217 1.5826 -1.1565 C 0 0 0 0 0 0 0.3290 1.2201 -2.1132 O 0 0 0 0 0 0 0.0109 0.2595 0.2174 O 0 0 0 0 0 0 2.4427 2.7440 1.2718 O 0 0 0 0 0 0 0.4900 0.1611 2.8846 O 0 0 0 0 0 0 3.0432 2.5796 3.8861 O 0 0 0 0 0 0 -1.1463 0.3339 8.6028 H 0 0 0 0 0 0 -0.6486 -0.8360 7.3821 H 0 0 0 0 0 0 0.5540 0.1706 8.1861 H 0 0 0 0 0 0 -2.4406 0.2925 5.9903 H 0 0 0 0 0 0 -2.7210 1.7660 6.8717 H 0 0 0 0 0 0 -1.6823 3.9852 5.6753 H 0 0 0 0 0 0 -1.8251 5.2043 3.5195 H 0 0 0 0 0 0 -2.3938 3.9813 1.4271 H 0 0 0 0 0 0 -2.8255 1.5304 1.4987 H 0 0 0 0 0 0 -2.6895 0.3052 3.6453 H 0 0 0 0 0 0 0.0335 0.4291 4.8275 H 0 0 0 0 0 0 1.6803 2.5962 -1.3454 H 0 0 0 0 0 0 2.1793 0.9151 -1.2575 H 0 0 0 0 0 0 0.6746 1.3891 -2.9792 H 0 0 0 0 0 0 -0.2456 0.2176 -0.7063 H 0 0 0 0 0 0 2.8689 2.8901 2.1213 H 0 0 0 0 0 0 0.1358 0.0093 2.0017 H 0 0 0 0 0 0 3.0808 2.9260 4.7790 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 4 1 0 0 0 2 11 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 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 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03896917 > 2_R_11_4_1_3 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > 15.5615 > 9.85744e-05 > 1 > 2_R_11_4_1_3 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > 2_R_11_4_1_3 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > ZINC03896917-1456 $$$$ ZINC03897450 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -4.9836 3.0128 -6.1825 C 0 0 0 0 0 0 -4.0975 2.6747 -4.9972 C 0 0 0 0 0 0 -2.8971 3.3886 -4.8046 C 0 0 0 0 0 0 -2.0571 3.0965 -3.7140 C 0 0 0 0 0 0 -2.4131 2.0843 -2.7931 C 0 0 0 0 0 0 -3.6096 1.3653 -2.9938 C 0 0 0 0 0 0 -4.4554 1.6540 -4.0855 C 0 0 0 0 0 0 -5.7386 0.8621 -4.2637 C 0 0 0 0 0 0 -1.6172 1.7163 -1.6761 N 0 0 0 0 0 0 -0.6105 2.3679 -1.0750 C 0 0 0 0 0 0 -0.1681 3.4676 -1.4205 O 0 0 0 0 0 0 0.0414 1.6655 0.1308 C 0 0 2 0 0 0 0.6932 0.8774 -0.2492 H 0 0 0 0 0 0 -0.9765 1.0788 1.1482 C 0 0 2 0 0 0 -1.6906 1.8442 1.4586 H 0 0 0 0 0 0 -0.3362 0.4225 2.3963 C 0 0 1 0 0 0 0.5073 -0.2072 2.1060 H 0 0 0 0 0 0 0.1088 1.4005 3.5011 C 0 0 0 0 0 0 0.2870 0.6671 4.7089 O 0 0 0 0 0 0 -1.3038 -0.4052 3.0244 O 0 0 0 0 0 0 -1.7035 0.0041 0.5795 O 0 0 0 0 0 0 0.8463 2.6363 0.7656 O 0 0 0 0 0 0 -5.9703 3.3289 -5.8435 H 0 0 0 0 0 0 -4.5603 3.8219 -6.7782 H 0 0 0 0 0 0 -5.0999 2.1452 -6.8321 H 0 0 0 0 0 0 -2.6080 4.1674 -5.4950 H 0 0 0 0 0 0 -1.1422 3.6595 -3.6106 H 0 0 0 0 0 0 -3.8861 0.5846 -2.2996 H 0 0 0 0 0 0 -6.6034 1.5250 -4.2322 H 0 0 0 0 0 0 -5.7351 0.3402 -5.2208 H 0 0 0 0 0 0 -5.8607 0.1167 -3.4775 H 0 0 0 0 0 0 -1.8880 0.8686 -1.1822 H 0 0 0 0 0 0 1.0405 1.8993 3.2307 H 0 0 0 0 0 0 -0.6410 2.1772 3.6610 H 0 0 0 0 0 0 0.6575 1.2477 5.3597 H 0 0 0 0 0 0 -0.9866 -0.4286 3.9285 H 0 0 0 0 0 0 -1.8969 -0.5248 1.3602 H 0 0 0 0 0 0 0.8981 3.3319 0.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03897450 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 9.25054 > 4.89932e-05 > 1 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > ZINC03897450-1457 $$$$ ZINC03898180 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.0423 -4.0379 -1.7781 C 0 0 0 0 0 0 5.1560 -2.8774 -1.3158 C 0 0 0 0 0 0 3.4791 -3.4483 -0.9150 S 0 0 0 0 0 0 2.7570 -1.9171 -0.3923 C 0 0 0 0 0 0 3.3780 -0.7415 -0.4884 N 0 0 0 0 0 0 2.4448 0.1575 0.0013 C 0 0 0 0 0 0 2.5165 1.6309 0.1685 C 0 0 0 0 0 0 3.4933 2.3177 -0.1197 O 0 0 0 0 0 0 1.3854 2.1583 0.6756 N 0 0 0 0 0 0 1.3826 3.1546 0.8104 H 0 0 0 0 0 0 0.2429 1.4018 1.0128 C 0 0 0 0 0 0 0.1402 0.1067 0.8768 N 0 0 0 0 0 0 1.2883 -0.4749 0.3660 C 0 0 0 0 0 0 1.5023 -1.8379 0.1187 N 0 0 0 0 0 0 0.5789 -3.0156 0.3310 C 0 0 1 0 0 0 0.6006 -3.5488 -0.6200 H 0 0 0 0 0 0 1.0095 -3.8959 1.5313 C 0 0 2 0 0 0 1.3578 -4.8623 1.1617 H 0 0 0 0 0 0 -0.2773 -4.0140 2.3414 C 0 0 1 0 0 0 -0.0957 -4.0691 3.4160 H 0 0 0 0 0 0 -1.0085 -2.7176 1.9664 C 0 0 1 0 0 0 -0.5368 -1.9009 2.5162 H 0 0 0 0 0 0 -0.7263 -2.5799 0.5813 O 0 0 0 0 0 0 -2.5259 -2.6791 2.1799 C 0 0 0 0 0 0 -2.9495 -1.3513 1.9603 O 0 0 0 0 0 0 -0.9838 -5.1794 1.9526 O 0 0 0 0 0 0 2.0260 -3.3264 2.3385 O 0 0 0 0 0 0 6.1288 -4.7988 -1.0021 H 0 0 0 0 0 0 5.6335 -4.5125 -2.6704 H 0 0 0 0 0 0 7.0470 -3.6884 -2.0165 H 0 0 0 0 0 0 5.0988 -2.1174 -2.0962 H 0 0 0 0 0 0 5.5906 -2.4019 -0.4355 H 0 0 0 0 0 0 -0.5733 2.0092 1.4076 H 0 0 0 0 0 0 -3.0362 -3.3541 1.4917 H 0 0 0 0 0 0 -2.7865 -2.9717 3.1974 H 0 0 0 0 0 0 -2.5043 -1.0631 1.1721 H 0 0 0 0 0 0 -1.8284 -5.1827 2.3742 H 0 0 0 0 0 0 2.3500 -3.9988 2.9198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC03898180 > 15_R_23_14_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > 42.2525 > 7.18738e-05 > 1 > 15_R_23_14_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > 15_R_23_14_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > ZINC03898180-1458 $$$$ ZINC03898625 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.8158 0.5222 -1.1365 C 0 0 0 0 0 0 0.1646 0.4732 0.0365 C 0 0 0 0 0 0 -0.5354 0.8351 1.2184 O 0 0 0 0 0 0 0.1502 0.8332 2.4130 C 0 0 0 0 0 0 1.5246 0.5397 2.5432 C 0 0 0 0 0 0 2.1350 0.5655 3.8080 C 0 0 0 0 0 0 1.3988 0.8813 4.9734 C 0 0 0 0 0 0 0.0037 1.1807 4.8558 C 0 0 0 0 0 0 -0.5849 1.1494 3.5683 C 0 0 0 0 0 0 -0.8673 1.5158 6.0146 N 0 3 0 0 0 0 -2.0394 1.8062 5.7967 O 0 0 0 0 0 0 -0.3938 1.5035 7.1502 O 0 5 0 0 0 0 2.0444 0.8875 6.1644 N 0 0 0 0 0 0 2.9367 -0.2012 6.5479 C 0 0 1 0 0 0 3.7888 -0.1835 5.8667 H 0 0 0 0 0 0 3.4522 -0.0005 7.9864 C 0 0 2 0 0 0 4.2724 -0.7036 8.1481 H 0 0 0 0 0 0 2.3243 -0.2461 8.9998 C 0 0 1 0 0 0 1.5678 0.5368 8.9237 H 0 0 0 0 0 0 1.6692 -1.6112 8.7790 C 0 0 1 0 0 0 0.7747 -1.6778 9.4003 H 0 0 0 0 0 0 1.2695 -1.7925 7.2961 C 0 0 1 0 0 0 0.4481 -1.1027 7.0982 H 0 0 0 0 0 0 2.3624 -1.4663 6.4275 O 0 0 0 0 0 0 0.7912 -3.2140 6.9624 C 0 0 0 0 0 0 -0.0682 -3.1847 5.8346 O 0 0 0 0 0 0 2.5650 -2.5993 9.2463 O 0 0 0 0 0 0 2.9170 -0.2006 10.2860 O 0 0 0 0 0 0 3.9103 1.3233 8.1581 O 0 0 0 0 0 0 -1.6442 -0.1692 -0.9810 H 0 0 0 0 0 0 -1.2326 1.5226 -1.2550 H 0 0 0 0 0 0 -0.3228 0.2509 -2.0699 H 0 0 0 0 0 0 0.5753 -0.5334 0.1294 H 0 0 0 0 0 0 0.9885 1.1649 -0.1453 H 0 0 0 0 0 0 2.1357 0.2909 1.6893 H 0 0 0 0 0 0 3.1890 0.3403 3.8625 H 0 0 0 0 0 0 -1.6365 1.3672 3.4525 H 0 0 0 0 0 0 1.4267 1.1875 6.9154 H 0 0 0 0 0 0 1.6433 -3.8727 6.7885 H 0 0 0 0 0 0 0.2327 -3.6307 7.8017 H 0 0 0 0 0 0 -0.2060 -4.0728 5.5419 H 0 0 0 0 0 0 2.9787 -2.1827 9.9982 H 0 0 0 0 0 0 3.5140 0.5402 10.2476 H 0 0 0 0 0 0 3.5503 1.8097 7.4253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03898625 > 14_R_24_13_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 40.3645 > 0.000126768 > 1 > 14_R_24_13_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 14_R_24_13_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > ZINC03898625-1459 $$$$ ZINC03898651 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.3749 4.3173 -0.4903 C 0 0 0 0 0 0 -0.9637 3.7555 -0.3103 C 0 0 0 0 0 0 -1.0576 2.3432 -0.1904 O 0 0 0 0 0 0 0.1019 1.6218 -0.0110 C 0 0 0 0 0 0 1.3932 2.1883 0.0503 C 0 0 0 0 0 0 2.5180 1.3669 0.2375 C 0 0 0 0 0 0 2.3932 -0.0378 0.3667 C 0 0 0 0 0 0 1.0889 -0.6194 0.2987 C 0 0 0 0 0 0 -0.0285 0.2285 0.1149 C 0 0 0 0 0 0 0.8375 -2.0763 0.4155 N 0 3 0 0 0 0 -0.2670 -2.4382 0.8111 O 0 0 0 0 0 0 1.7241 -2.8642 0.0964 O 0 5 0 0 0 0 3.5001 -0.7948 0.5634 N 0 0 0 0 0 0 4.8694 -0.3247 0.4949 C 0 0 1 0 0 0 4.9906 0.4933 1.2109 H 0 0 0 0 0 0 5.7948 -1.5003 0.8596 C 0 0 2 0 0 0 5.5788 -1.8251 1.8794 H 0 0 0 0 0 0 7.2725 -1.0594 0.7614 C 0 0 1 0 0 0 7.9215 -1.9305 0.8645 H 0 0 0 0 0 0 7.5746 -0.3447 -0.5665 C 0 0 1 0 0 0 7.6092 -1.0864 -1.3666 H 0 0 0 0 0 0 6.4824 0.6940 -0.8890 C 0 0 0 0 0 0 5.1975 0.0884 -0.7983 O 0 0 0 0 0 0 8.8411 0.2948 -0.4551 O 0 0 0 0 0 0 7.6258 -0.1569 1.7887 O 0 0 0 0 0 0 5.5133 -2.5673 -0.0203 O 0 0 0 0 0 0 -2.3545 5.4027 -0.5871 H 0 0 0 0 0 0 -2.8460 3.9091 -1.3847 H 0 0 0 0 0 0 -3.0055 4.0680 0.3634 H 0 0 0 0 0 0 -0.5095 4.1849 0.5841 H 0 0 0 0 0 0 -0.3493 4.0251 -1.1707 H 0 0 0 0 0 0 1.5517 3.2516 -0.0433 H 0 0 0 0 0 0 3.4838 1.8469 0.2743 H 0 0 0 0 0 0 -1.0187 -0.2003 0.0636 H 0 0 0 0 0 0 3.4009 -1.8060 0.4757 H 0 0 0 0 0 0 6.6182 1.0848 -1.8976 H 0 0 0 0 0 0 6.5343 1.5472 -0.2098 H 0 0 0 0 0 0 9.0861 0.6231 -1.3085 H 0 0 0 0 0 0 8.4008 0.2738 1.4357 H 0 0 0 0 0 0 5.1799 -2.1521 -0.8064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03898651 > 14_R_23_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > 30.4155 > 5.58529e-05 > 1 > 14_R_23_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > 14_R_23_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > ZINC03898651-1460 $$$$ ZINC03899547 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -0.2565 1.5595 -4.4898 C 0 0 0 0 0 0 -0.5677 0.5447 -3.3779 C 0 0 0 0 0 0 0.3386 0.6970 -2.2296 N 0 0 0 0 0 0 1.5742 -0.0948 -2.3209 C 0 0 0 0 0 0 1.4161 -1.4706 -1.6553 C 0 0 0 0 0 0 0.0887 1.4855 -1.1528 C 0 0 0 0 0 0 0.8779 1.5697 -0.2111 O 0 0 0 0 0 0 -1.2173 2.2892 -1.1036 C 0 0 0 0 0 0 -1.3351 3.4624 0.2814 S 0 0 0 0 0 0 -2.9610 4.1818 -0.0448 C 0 0 0 0 0 0 -3.7777 3.9343 -1.0228 N 0 0 0 0 0 0 -4.9928 4.6155 -1.0565 C 0 0 0 0 0 0 -5.3671 5.5148 -0.1114 C 0 0 0 0 0 0 -4.4297 5.8221 0.9689 C 0 0 0 0 0 0 -3.2798 5.1199 0.9388 N 0 0 0 0 0 0 -4.6350 6.6635 1.8429 O 0 0 0 0 0 0 -6.5747 6.2113 -0.0961 N 0 0 0 0 0 0 -7.7963 5.6681 -0.1915 C 0 0 0 0 0 0 -8.0141 4.4660 -0.3230 O 0 0 0 0 0 0 -8.9675 6.6331 -0.0734 C 0 0 0 0 0 0 -5.6936 4.2895 -2.1482 O 0 0 0 0 0 0 -0.9270 1.4199 -5.3383 H 0 0 0 0 0 0 -0.3696 2.5884 -4.1486 H 0 0 0 0 0 0 0.7636 1.4443 -4.8580 H 0 0 0 0 0 0 -0.4701 -0.4646 -3.7812 H 0 0 0 0 0 0 -1.6139 0.6194 -3.0808 H 0 0 0 0 0 0 1.8574 -0.2265 -3.3659 H 0 0 0 0 0 0 2.4095 0.4413 -1.8654 H 0 0 0 0 0 0 1.1907 -1.3706 -0.5927 H 0 0 0 0 0 0 0.6156 -2.0499 -2.1160 H 0 0 0 0 0 0 2.3359 -2.0496 -1.7415 H 0 0 0 0 0 0 -1.3333 2.8525 -2.0284 H 0 0 0 0 0 0 -2.0544 1.5951 -1.0302 H 0 0 0 0 0 0 -2.6185 5.3004 1.6762 H 0 0 0 0 0 0 -6.5086 7.1613 0.2335 H 0 0 0 0 0 0 -8.8998 7.4124 -0.8322 H 0 0 0 0 0 0 -9.9100 6.1031 -0.2138 H 0 0 0 0 0 0 -8.9817 7.0978 0.9123 H 0 0 0 0 0 0 -5.2549 3.5583 -2.5509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 21 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03899547 > -52.3249 > 0.000141017 > 1 > ZINC03899547-1461 $$$$ ZINC03901954 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.8765 -3.8639 -0.8326 C 0 0 0 0 0 0 -10.4632 -3.3250 -0.8114 C 0 0 0 0 0 0 -9.5591 -3.7240 -1.9586 C 0 0 0 0 0 0 -9.9206 -4.4510 -2.8837 O 0 0 0 0 0 0 -8.3178 -3.2112 -1.8784 N 0 0 0 0 0 0 -7.7046 -3.4649 -2.6301 H 0 0 0 0 0 0 -7.8850 -2.3840 -0.8382 C 0 0 0 0 0 0 -8.6739 -2.0464 0.1463 N 0 0 0 0 0 0 -10.0608 -2.5660 0.1399 N 0 0 0 0 0 0 -6.5631 -1.9849 -0.9823 N 0 0 0 0 0 0 -5.9658 -1.1967 -0.0984 N 0 0 0 0 0 0 -4.7390 -0.8753 -0.3085 C 0 0 0 0 0 0 -3.9953 -0.0055 0.6176 C 0 0 0 0 0 0 -4.6014 0.5162 1.7836 C 0 0 0 0 0 0 -3.8711 1.3504 2.6620 C 0 0 0 0 0 0 -2.5304 1.6529 2.3564 C 0 0 0 0 0 0 -1.9018 1.1450 1.1989 C 0 0 0 0 0 0 -2.6499 0.3115 0.3320 C 0 0 0 0 0 0 -0.5847 1.4962 0.9831 O 0 0 0 0 0 0 0.0713 0.9996 -0.1727 C 0 0 0 0 0 0 -1.8514 2.4585 3.2199 O 0 0 0 0 0 0 -4.3810 1.9029 3.8202 O 0 0 0 0 0 0 -5.7316 1.6170 4.1573 C 0 0 0 0 0 0 -11.8621 -4.9536 -0.8226 H 0 0 0 0 0 0 -12.4361 -3.5156 0.0355 H 0 0 0 0 0 0 -12.3908 -3.5311 -1.7340 H 0 0 0 0 0 0 -6.0227 -2.2915 -1.7742 H 0 0 0 0 0 0 -4.2141 -1.2454 -1.1908 H 0 0 0 0 0 0 -5.6313 0.2661 1.9906 H 0 0 0 0 0 0 -2.2020 -0.0944 -0.5614 H 0 0 0 0 0 0 0.1153 -0.0902 -0.1690 H 0 0 0 0 0 0 1.0963 1.3700 -0.1891 H 0 0 0 0 0 0 -0.4168 1.3414 -1.0862 H 0 0 0 0 0 0 -2.4342 2.6951 3.9272 H 0 0 0 0 0 0 -5.9849 2.1205 5.0902 H 0 0 0 0 0 0 -6.4197 1.9781 3.3915 H 0 0 0 0 0 0 -5.8881 0.5478 4.3079 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 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 27 1 0 0 0 11 12 2 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 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 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 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03901954 > 22.3476 > 0.000130207 > 1 > ZINC03901954-1462 $$$$ ZINC03901954 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.8011 -3.7105 -0.6399 C 0 0 0 0 0 0 -10.3755 -3.2591 -0.7615 C 0 0 0 0 0 0 -9.5431 -3.7102 -1.9460 C 0 0 0 0 0 0 -10.0521 -4.4423 -2.7922 O 0 0 0 0 0 0 -8.2102 -3.2707 -2.0325 N 0 0 0 0 0 0 -8.1348 -1.5015 0.6806 H 0 0 0 0 0 0 -7.7687 -2.5022 -1.0906 C 0 0 0 0 0 0 -8.5592 -2.1033 -0.0114 N 0 0 0 0 0 0 -9.8439 -2.4847 0.1376 N 0 0 0 0 0 0 -6.4714 -2.0340 -1.1116 N 0 0 0 0 0 0 -5.9425 -1.2415 -0.1828 N 0 0 0 0 0 0 -4.7151 -0.8944 -0.3521 C 0 0 0 0 0 0 -4.0030 -0.0215 0.5960 C 0 0 0 0 0 0 -4.6349 0.4872 1.7541 C 0 0 0 0 0 0 -3.9279 1.3243 2.6494 C 0 0 0 0 0 0 -2.5855 1.6427 2.3688 C 0 0 0 0 0 0 -1.9319 1.1480 1.2198 C 0 0 0 0 0 0 -2.6563 0.3118 0.3360 C 0 0 0 0 0 0 -0.6153 1.5142 1.0285 O 0 0 0 0 0 0 0.0661 1.0311 -0.1186 C 0 0 0 0 0 0 -1.9288 2.4505 3.2475 O 0 0 0 0 0 0 -4.4620 1.8656 3.8019 O 0 0 0 0 0 0 -5.8139 1.5672 4.1193 C 0 0 0 0 0 0 -11.8525 -4.7984 -0.5973 H 0 0 0 0 0 0 -12.2739 -3.3107 0.2567 H 0 0 0 0 0 0 -12.3778 -3.3838 -1.5052 H 0 0 0 0 0 0 -5.9155 -2.3344 -1.9013 H 0 0 0 0 0 0 -4.1599 -1.2475 -1.2237 H 0 0 0 0 0 0 -5.6642 0.2266 1.9438 H 0 0 0 0 0 0 -2.1878 -0.0840 -0.5518 H 0 0 0 0 0 0 0.1218 -0.0582 -0.1203 H 0 0 0 0 0 0 1.0872 1.4125 -0.1152 H 0 0 0 0 0 0 -0.4096 1.3728 -1.0387 H 0 0 0 0 0 0 -2.5202 2.6812 3.9492 H 0 0 0 0 0 0 -6.0832 2.0650 5.0508 H 0 0 0 0 0 0 -6.4940 1.9266 3.3458 H 0 0 0 0 0 0 -5.9628 0.4963 4.2637 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 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 27 1 0 0 0 11 12 2 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 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 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 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03901954 > 14.3733 > 6.1559e-05 > 1 > ZINC03901954-1463 $$$$ ZINC03901954 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.8011 -3.7105 -0.6399 C 0 0 0 0 0 0 -10.3755 -3.2591 -0.7615 C 0 0 0 0 0 0 -9.5431 -3.7102 -1.9460 C 0 0 0 0 0 0 -10.0521 -4.4423 -2.7922 O 0 0 0 0 0 0 -8.2102 -3.2707 -2.0325 N 0 0 0 0 0 0 -8.1348 -1.5015 0.6806 H 0 0 0 0 0 0 -7.7687 -2.5022 -1.0906 C 0 0 0 0 0 0 -8.5592 -2.1033 -0.0114 N 0 0 0 0 0 0 -9.8439 -2.4847 0.1376 N 0 0 0 0 0 0 -6.4714 -2.0340 -1.1116 N 0 0 0 0 0 0 -5.9425 -1.2415 -0.1828 N 0 0 0 0 0 0 -4.7151 -0.8944 -0.3521 C 0 0 0 0 0 0 -4.0030 -0.0215 0.5960 C 0 0 0 0 0 0 -4.6349 0.4872 1.7541 C 0 0 0 0 0 0 -3.9279 1.3243 2.6494 C 0 0 0 0 0 0 -2.5855 1.6427 2.3688 C 0 0 0 0 0 0 -1.9319 1.1480 1.2198 C 0 0 0 0 0 0 -2.6563 0.3118 0.3360 C 0 0 0 0 0 0 -0.6153 1.5142 1.0285 O 0 0 0 0 0 0 0.0661 1.0311 -0.1186 C 0 0 0 0 0 0 -1.9288 2.4505 3.2475 O 0 0 0 0 0 0 -4.4620 1.8656 3.8019 O 0 0 0 0 0 0 -5.8139 1.5672 4.1193 C 0 0 0 0 0 0 -11.8525 -4.7984 -0.5973 H 0 0 0 0 0 0 -12.2739 -3.3107 0.2567 H 0 0 0 0 0 0 -12.3778 -3.3838 -1.5052 H 0 0 0 0 0 0 -5.9155 -2.3344 -1.9013 H 0 0 0 0 0 0 -4.1599 -1.2475 -1.2237 H 0 0 0 0 0 0 -5.6642 0.2266 1.9438 H 0 0 0 0 0 0 -2.1878 -0.0840 -0.5518 H 0 0 0 0 0 0 0.1218 -0.0582 -0.1203 H 0 0 0 0 0 0 1.0872 1.4125 -0.1152 H 0 0 0 0 0 0 -0.4096 1.3728 -1.0387 H 0 0 0 0 0 0 -2.5202 2.6812 3.9492 H 0 0 0 0 0 0 -6.0832 2.0650 5.0508 H 0 0 0 0 0 0 -6.4940 1.9266 3.3458 H 0 0 0 0 0 0 -5.9628 0.4963 4.2637 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 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 27 1 0 0 0 11 12 2 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 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 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 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03901954 > 14.3733 > 6.1559e-05 > 1 > ZINC03901954-1464 $$$$ ZINC03901954 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.8157 -3.7669 -0.7366 C 0 0 0 0 0 0 -10.3799 -3.2926 -0.8267 C 0 0 0 0 0 0 -9.5234 -3.6566 -1.8902 C 0 0 0 0 0 0 -9.9539 -4.4645 -2.9024 O 0 0 0 0 0 0 -8.2552 -3.2094 -1.9256 N 0 0 0 0 0 0 -10.8522 -4.7300 -2.7973 H 0 0 0 0 0 0 -7.8981 -2.4266 -0.9101 C 0 0 0 0 0 0 -8.6701 -2.0504 0.1236 N 0 0 0 0 0 0 -9.9363 -2.4907 0.1687 N 0 0 0 0 0 0 -6.5958 -1.9818 -0.9690 N 0 0 0 0 0 0 -6.0050 -1.1918 -0.0774 N 0 0 0 0 0 0 -4.7782 -0.8739 -0.2907 C 0 0 0 0 0 0 -4.0274 -0.0055 0.6308 C 0 0 0 0 0 0 -4.6262 0.5206 1.7984 C 0 0 0 0 0 0 -3.8887 1.3535 2.6720 C 0 0 0 0 0 0 -2.5482 1.6502 2.3599 C 0 0 0 0 0 0 -1.9267 1.1378 1.2005 C 0 0 0 0 0 0 -2.6822 0.3058 0.3386 C 0 0 0 0 0 0 -0.6091 1.4832 0.9777 O 0 0 0 0 0 0 0.0379 0.9809 -0.1807 C 0 0 0 0 0 0 -1.8627 2.4548 3.2194 O 0 0 0 0 0 0 -4.3914 1.9101 3.8316 O 0 0 0 0 0 0 -5.7415 1.6293 4.1742 C 0 0 0 0 0 0 -11.8532 -4.8552 -0.6906 H 0 0 0 0 0 0 -12.3027 -3.3747 0.1573 H 0 0 0 0 0 0 -12.3817 -3.4286 -1.6044 H 0 0 0 0 0 0 -6.1098 -2.3226 -1.7821 H 0 0 0 0 0 0 -4.2572 -1.2470 -1.1745 H 0 0 0 0 0 0 -5.6561 0.2737 2.0086 H 0 0 0 0 0 0 -2.2418 -0.1045 -0.5566 H 0 0 0 0 0 0 0.0766 -0.1091 -0.1749 H 0 0 0 0 0 0 1.0645 1.3463 -0.2040 H 0 0 0 0 0 0 -0.4540 1.3229 -1.0922 H 0 0 0 0 0 0 -2.4434 2.6934 3.9277 H 0 0 0 0 0 0 -5.9896 2.1351 5.1072 H 0 0 0 0 0 0 -6.4310 1.9916 3.4103 H 0 0 0 0 0 0 -5.9009 0.5609 4.3268 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 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 27 1 0 0 0 11 12 2 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 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 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 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03901954 > -8.50408 > 0.000144105 > 1 > ZINC03901954-1465 $$$$ ZINC03902851 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.0274 -4.1819 -1.3797 C 0 0 0 0 0 0 5.6742 -3.6136 -0.9449 C 0 0 0 0 0 0 5.8890 -2.4645 -0.1432 O 0 0 0 0 0 0 4.8468 -1.7886 0.3569 C 0 0 0 0 0 0 3.6653 -2.0984 0.1650 O 0 0 0 0 0 0 5.2333 -0.6262 1.1553 C 0 0 0 0 0 0 4.4007 0.0950 1.9750 C 0 0 0 0 0 0 5.2153 1.1278 2.4372 N 0 0 0 0 0 0 6.4665 1.0174 1.9302 N 0 0 0 0 0 0 6.4881 -0.0230 1.1639 N 0 0 0 0 0 0 4.8859 2.2213 3.2775 C 0 0 0 0 0 0 5.7795 2.8445 4.2061 C 0 0 0 0 0 0 5.1703 3.8187 4.8263 N 0 0 0 0 0 0 3.8725 3.8321 4.2911 O 0 0 0 0 0 0 3.7215 2.8225 3.3269 N 0 0 0 0 0 0 7.1091 2.5165 4.5031 N 0 0 0 0 0 0 2.9592 -0.1340 2.3518 C 0 0 0 0 0 0 0.6515 -0.4580 1.5280 C 0 0 0 0 0 0 -0.2485 -0.4397 0.2800 C 0 0 0 0 0 0 -0.2878 0.9578 -0.3533 C 0 0 0 0 0 0 1.1373 1.4492 -0.6416 C 0 0 0 0 0 0 2.0121 1.3925 0.6230 C 0 0 0 0 0 0 7.5938 -3.4518 -1.9587 H 0 0 0 0 0 0 7.6312 -4.4659 -0.5172 H 0 0 0 0 0 0 6.8961 -5.0688 -2.0002 H 0 0 0 0 0 0 5.1166 -4.3626 -0.3805 H 0 0 0 0 0 0 5.0793 -3.3506 -1.8209 H 0 0 0 0 0 0 7.6389 1.8427 3.9684 H 0 0 0 0 0 0 7.6335 3.0945 5.1459 H 0 0 0 0 0 0 2.6456 0.5021 3.1786 H 0 0 0 0 0 0 2.8727 -1.1528 2.7341 H 0 0 0 0 0 0 0.2154 0.1635 2.3129 H 0 0 0 0 0 0 0.6948 -1.4760 1.9199 H 0 0 0 0 0 0 -1.2601 -0.7535 0.5447 H 0 0 0 0 0 0 0.1104 -1.1666 -0.4513 H 0 0 0 0 0 0 -0.8738 0.9385 -1.2742 H 0 0 0 0 0 0 -0.7946 1.6562 0.3154 H 0 0 0 0 0 0 1.5835 0.8439 -1.4330 H 0 0 0 0 0 0 1.1046 2.4705 -1.0262 H 0 0 0 0 0 0 1.6445 2.1060 1.3632 H 0 0 0 0 0 0 3.0236 1.7077 0.3627 H 0 0 0 0 0 0 2.0225 0.0223 1.2082 N 0 3 0 0 0 0 2.3702 -0.6093 0.4932 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 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 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03902851 > 43.3914 > 3.29705e-05 > 1 > ZINC03902851-1466 $$$$ ZINC03902860 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.8005 7.8068 5.4036 C 0 0 0 0 0 0 -3.2343 7.8431 3.9770 C 0 0 0 0 0 0 -4.1095 7.0410 2.9991 C 0 0 0 0 0 0 -3.5158 7.0464 1.5797 C 0 0 0 0 0 0 -1.2412 7.3082 2.4891 C 0 0 0 0 0 0 -1.7916 7.3126 3.9261 C 0 0 0 0 0 0 -1.5803 6.3775 0.2004 C 0 0 0 0 0 0 -0.2979 5.5878 0.1400 C 0 0 0 0 0 0 1.0105 5.9807 -0.0126 C 0 0 0 0 0 0 1.8071 4.8368 -0.0300 N 0 0 0 0 0 0 1.0699 3.7847 0.1013 N 0 0 0 0 0 0 -0.2141 4.1981 0.2097 N 0 0 0 0 0 0 -1.2563 3.2580 0.4131 C 0 0 0 0 0 0 -1.2497 1.8960 -0.0301 C 0 0 0 0 0 0 -2.3624 1.3094 0.3213 N 0 0 0 0 0 0 -3.0952 2.2959 0.9999 O 0 0 0 0 0 0 -2.3823 3.5044 1.0414 N 0 0 0 0 0 0 -0.2688 1.2092 -0.7568 N 0 0 0 0 0 0 1.5037 7.3566 -0.1024 C 0 0 0 0 0 0 0.8053 8.3418 0.1478 O 0 0 0 0 0 0 2.7879 7.4355 -0.4742 O 0 0 0 0 0 0 3.4096 8.7026 -0.6050 C 0 0 0 0 0 0 -3.8403 6.7910 5.7996 H 0 0 0 0 0 0 -3.1924 8.4019 6.0867 H 0 0 0 0 0 0 -4.8127 8.2128 5.4388 H 0 0 0 0 0 0 -3.2275 8.8869 3.6554 H 0 0 0 0 0 0 -5.1173 7.4603 2.9752 H 0 0 0 0 0 0 -4.2205 6.0138 3.3522 H 0 0 0 0 0 0 -3.5341 8.0587 1.1705 H 0 0 0 0 0 0 -4.1442 6.4334 0.9307 H 0 0 0 0 0 0 -0.2352 6.8870 2.5041 H 0 0 0 0 0 0 -1.1455 8.3323 2.1225 H 0 0 0 0 0 0 -1.1490 7.9269 4.5602 H 0 0 0 0 0 0 -1.7490 6.3047 4.3435 H 0 0 0 0 0 0 -1.4577 7.3616 -0.2531 H 0 0 0 0 0 0 -2.3219 5.8775 -0.4251 H 0 0 0 0 0 0 -0.3926 0.2281 -0.9687 H 0 0 0 0 0 0 0.6291 1.6107 -0.9890 H 0 0 0 0 0 0 2.9026 9.3103 -1.3556 H 0 0 0 0 0 0 3.4012 9.2411 0.3436 H 0 0 0 0 0 0 4.4471 8.5763 -0.9145 H 0 0 0 0 0 0 -2.1223 6.5267 1.5776 N 0 3 0 0 0 0 -2.1821 5.5902 1.9567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 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 29 1 0 0 0 4 30 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 42 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03902860 > 44.1375 > 7.16771e-05 > 1 > ZINC03902860-1467 $$$$ ZINC03902861 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.0283 10.4104 0.1070 C 0 0 0 0 0 0 2.1180 9.5523 -1.1631 C 0 0 0 0 0 0 3.4899 9.6692 -1.8377 C 0 0 0 0 0 0 1.9159 8.1855 -0.8273 O 0 0 0 0 0 0 0.7021 7.6135 -0.9064 C 0 0 0 0 0 0 -0.3250 8.2067 -1.2558 O 0 0 0 0 0 0 0.7029 6.1977 -0.5401 C 0 0 0 0 0 0 -0.4092 5.4299 -0.2944 C 0 0 0 0 0 0 0.1197 4.1619 -0.0530 N 0 0 0 0 0 0 1.4708 4.1783 -0.1487 N 0 0 0 0 0 0 1.8288 5.3851 -0.4394 N 0 0 0 0 0 0 -0.5526 2.9436 0.2220 C 0 0 0 0 0 0 -0.0479 1.8973 1.0591 C 0 0 0 0 0 0 -0.9051 0.9138 1.1109 N 0 0 0 0 0 0 -1.9726 1.3222 0.2960 O 0 0 0 0 0 0 -1.7272 2.5946 -0.2447 N 0 0 0 0 0 0 1.1514 1.8501 1.7826 N 0 0 0 0 0 0 -1.8676 5.8083 -0.2413 C 0 0 0 0 0 0 -2.2970 5.2930 -2.6591 C 0 0 0 0 0 0 -3.3540 5.7379 -3.6658 C 0 0 0 0 0 0 -4.4839 6.2490 -2.7746 C 0 0 0 0 0 0 -3.7808 6.7899 -1.5208 C 0 0 0 0 0 0 2.7703 10.1046 0.8457 H 0 0 0 0 0 0 2.2018 11.4630 -0.1196 H 0 0 0 0 0 0 1.0445 10.3339 0.5701 H 0 0 0 0 0 0 1.3634 9.8877 -1.8765 H 0 0 0 0 0 0 3.5378 9.0593 -2.7402 H 0 0 0 0 0 0 3.7006 10.6996 -2.1257 H 0 0 0 0 0 0 4.2894 9.3399 -1.1729 H 0 0 0 0 0 0 1.3979 1.0076 2.2841 H 0 0 0 0 0 0 1.8801 2.5420 1.6785 H 0 0 0 0 0 0 -2.4875 4.9988 0.1414 H 0 0 0 0 0 0 -1.9864 6.6216 0.4772 H 0 0 0 0 0 0 -1.2954 5.2570 -3.0913 H 0 0 0 0 0 0 -2.5420 4.2924 -2.2983 H 0 0 0 0 0 0 -3.6704 4.9336 -4.3325 H 0 0 0 0 0 0 -2.9681 6.5493 -4.2860 H 0 0 0 0 0 0 -5.1394 5.4194 -2.5020 H 0 0 0 0 0 0 -5.1018 7.0001 -3.2701 H 0 0 0 0 0 0 -4.3195 6.4850 -0.6213 H 0 0 0 0 0 0 -3.7507 7.8810 -1.5285 H 0 0 0 0 0 0 -2.3914 6.2699 -1.5513 N 0 3 0 0 0 0 -1.8140 7.0653 -1.8114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 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 8 18 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03902861 > 52.9978 > 0.000101206 > 1 > ZINC03902861-1468 $$$$ ZINC03903325 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.3774 4.0448 5.6604 C 0 0 0 0 0 0 -0.5274 3.2434 4.7788 N 0 0 0 0 0 0 -0.8751 3.1046 3.4086 C 0 0 0 0 0 0 -0.0794 2.3581 2.6076 C 0 0 0 0 0 0 1.1357 1.7071 3.1003 C 0 0 0 0 0 0 1.9012 1.0708 2.3837 O 0 0 0 0 0 0 1.3474 1.8954 4.4163 N 0 0 0 0 0 0 2.1651 1.4568 4.8046 H 0 0 0 0 0 0 0.5858 2.6190 5.2774 C 0 0 0 0 0 0 0.9120 2.6956 6.4603 O 0 0 0 0 0 0 -0.6601 2.3502 1.3395 N 0 0 0 0 0 0 -1.7501 3.1419 1.4654 C 0 0 0 0 0 0 -1.9537 3.6158 2.6975 N 0 0 0 0 0 0 -2.8145 3.5047 0.1188 S 0 0 0 0 0 0 -4.3521 2.8973 0.8641 C 0 0 0 0 0 0 -5.3405 2.4422 -0.2158 C 0 0 2 0 0 0 -5.5377 3.2598 -0.9119 H 0 0 0 0 0 0 -6.6695 1.9138 0.3439 C 0 0 0 0 0 0 -7.3780 1.2958 -0.7211 O 0 0 0 0 0 0 -4.7937 1.3581 -0.9355 O 0 0 0 0 0 0 -0.2382 1.6309 0.1420 C 0 0 0 0 0 0 -0.9058 0.2549 0.0752 C 0 0 0 0 0 0 -0.2972 -0.7486 0.4213 O 0 0 0 0 0 0 -2.1629 0.1611 -0.3459 N 0 0 0 0 0 0 -0.7887 4.8090 6.1699 H 0 0 0 0 0 0 -2.1762 4.5532 5.1205 H 0 0 0 0 0 0 -1.8380 3.4113 6.4193 H 0 0 0 0 0 0 -4.1274 2.0657 1.5338 H 0 0 0 0 0 0 -4.7789 3.6918 1.4771 H 0 0 0 0 0 0 -6.4981 1.1816 1.1354 H 0 0 0 0 0 0 -7.2589 2.7269 0.7712 H 0 0 0 0 0 0 -8.2234 1.0111 -0.4020 H 0 0 0 0 0 0 -5.5666 0.9738 -1.3469 H 0 0 0 0 0 0 0.8451 1.5163 0.1391 H 0 0 0 0 0 0 -0.4812 2.2114 -0.7478 H 0 0 0 0 0 0 -2.7320 0.9590 -0.6220 H 0 0 0 0 0 0 -2.5686 -0.7589 -0.3863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03903325 > 16_S_20_15_18_17 > -74.4842 > 9.63083e-05 > 1 > 16_S_20_15_18_17 > 16_S_20_15_18_17 > ZINC03903325-1469 $$$$ ZINC03903325 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.5524 2.8409 5.2714 C 0 0 0 0 0 0 -1.3343 2.5794 4.4982 N 0 0 0 0 0 0 -1.3866 2.4677 3.0850 C 0 0 0 0 0 0 -0.2763 2.2230 2.3605 C 0 0 0 0 0 0 1.0340 2.0504 3.0548 C 0 0 0 0 0 0 2.0789 1.8420 2.4476 O 0 0 0 0 0 0 0.9602 2.1609 4.3939 N 0 0 0 0 0 0 1.8237 2.0408 4.8998 H 0 0 0 0 0 0 -0.1409 2.4097 5.1446 C 0 0 0 0 0 0 -0.0459 2.4802 6.3631 O 0 0 0 0 0 0 -0.6397 2.1045 1.0416 N 0 0 0 0 0 0 -1.9761 2.2853 0.9748 C 0 0 0 0 0 0 -2.9843 2.1938 -0.4724 S 0 0 0 0 0 0 -4.5301 3.1187 -0.1805 C 0 0 0 0 0 0 -5.4813 2.4501 0.8331 C 0 0 2 0 0 0 -5.5485 1.3772 0.6389 H 0 0 0 0 0 0 -6.9036 3.0428 0.8237 C 0 0 0 0 0 0 -7.5478 2.6438 2.0279 O 0 0 0 0 0 0 -5.0524 2.6491 2.1675 O 0 0 0 0 0 0 0.1892 1.7024 -0.1102 C 0 0 0 0 0 0 0.2236 0.1743 -0.2251 C 0 0 0 0 0 0 -0.2807 -0.5254 0.6484 O 0 0 0 0 0 0 0.8085 -0.3630 -1.2857 N 0 0 0 0 0 0 -2.4128 3.6957 5.9365 H 0 0 0 0 0 0 -3.4169 3.0578 4.6442 H 0 0 0 0 0 0 -2.8009 1.9780 5.8923 H 0 0 0 0 0 0 -4.2986 4.1435 0.1129 H 0 0 0 0 0 0 -5.0343 3.1845 -1.1458 H 0 0 0 0 0 0 -6.8791 4.1337 0.7794 H 0 0 0 0 0 0 -7.4640 2.6939 -0.0461 H 0 0 0 0 0 0 -8.4707 2.8641 1.9720 H 0 0 0 0 0 0 -5.9079 2.6096 2.6185 H 0 0 0 0 0 0 1.1983 2.0936 0.0211 H 0 0 0 0 0 0 -0.2144 2.1465 -1.0210 H 0 0 0 0 0 0 1.2345 0.2048 -2.0013 H 0 0 0 0 0 0 0.8311 -1.3702 -1.3500 H 0 0 0 0 0 0 -2.4349 2.5152 2.2122 N 0 3 0 0 0 0 -3.4418 2.6184 2.4084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03903325 > 15_S_19_14_17_16 > -86.1467 > 7.40282e-05 > 1 > 15_S_19_14_17_16 > 15_S_19_14_17_16 > ZINC03903325-1470 $$$$ ZINC03903326 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3014 -4.3686 4.6428 C 0 0 0 0 0 0 -0.4243 -3.3836 3.7399 C 0 0 0 0 0 0 0.1923 -2.4860 3.1619 O 0 0 0 0 0 0 -1.9378 -3.5639 3.5862 C 0 0 0 0 0 0 -2.6586 -2.4318 2.3519 S 0 0 0 0 0 0 -1.8096 -3.0248 0.9254 C 0 0 0 0 0 0 -1.4776 -4.3099 0.7584 N 0 0 0 0 0 0 -0.8318 -4.3116 -0.4707 C 0 0 0 0 0 0 -0.8006 -3.0666 -0.9980 C 0 0 0 0 0 0 -1.4314 -2.2144 -0.0921 N 0 0 0 0 0 0 -1.6425 -0.7721 -0.1971 C 0 0 0 0 0 0 -0.4445 0.0587 0.2790 C 0 0 0 0 0 0 -0.1632 1.1061 -0.2877 O 0 0 0 0 0 0 0.2769 -0.3415 1.3223 N 0 0 0 0 0 0 -0.1816 -2.7814 -2.2925 C 0 0 0 0 0 0 -0.1627 -1.6644 -2.7982 O 0 0 0 0 0 0 0.3584 -3.8662 -2.8788 N 0 0 0 0 0 0 0.8026 -3.7197 -3.7694 H 0 0 0 0 0 0 0.3688 -5.1389 -2.4033 C 0 0 0 0 0 0 0.9084 -6.0282 -3.0583 O 0 0 0 0 0 0 -0.2337 -5.3764 -1.1956 N 0 0 0 0 0 0 -0.2548 -6.7295 -0.6384 C 0 0 0 0 0 0 0.2839 -5.3647 4.2011 H 0 0 0 0 0 0 1.3402 -4.0660 4.7746 H 0 0 0 0 0 0 -0.1753 -4.4096 5.6217 H 0 0 0 0 0 0 -2.4139 -3.3849 4.5495 H 0 0 0 0 0 0 -2.1526 -4.5945 3.3031 H 0 0 0 0 0 0 -2.5236 -0.4817 0.3743 H 0 0 0 0 0 0 -1.8668 -0.5189 -1.2333 H 0 0 0 0 0 0 1.0458 0.2474 1.5962 H 0 0 0 0 0 0 0.0747 -1.1807 1.8623 H 0 0 0 0 0 0 -0.7119 -7.4259 -1.3429 H 0 0 0 0 0 0 0.7610 -7.0714 -0.4368 H 0 0 0 0 0 0 -0.8174 -6.7890 0.2932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03903326 > -85.057 > 0.00010205 > 1 > ZINC03903326-1471 $$$$ ZINC03903326 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3351 -4.8169 5.2463 C 0 0 0 0 0 0 -0.4214 -4.3425 4.0156 C 0 0 0 0 0 0 -0.9350 -5.1518 3.2365 O 0 0 0 0 0 0 -0.4830 -2.8313 3.7699 C 0 0 0 0 0 0 -1.8835 -2.3315 2.7111 S 0 0 0 0 0 0 -1.5330 -2.9453 1.0945 C 0 0 0 0 0 0 -1.1869 -4.3497 -0.5609 C 0 0 0 0 0 0 -1.0392 -3.0960 -1.0371 C 0 0 0 0 0 0 -1.2548 -2.2148 -0.0063 N 0 0 0 0 0 0 -1.0949 -0.7484 0.0191 C 0 0 0 0 0 0 0.3062 -0.3750 0.5182 C 0 0 0 0 0 0 1.0435 -1.2307 1.0010 O 0 0 0 0 0 0 0.6951 0.8866 0.4072 N 0 0 0 0 0 0 -0.6329 -2.8912 -2.4592 C 0 0 0 0 0 0 -0.4769 -1.7760 -2.9440 O 0 0 0 0 0 0 -0.4592 -4.0343 -3.1475 N 0 0 0 0 0 0 -0.1839 -3.9385 -4.1126 H 0 0 0 0 0 0 -0.6038 -5.3037 -2.6943 C 0 0 0 0 0 0 -0.4065 -6.2471 -3.4486 O 0 0 0 0 0 0 -0.9705 -5.4817 -1.3886 N 0 0 0 0 0 0 -1.1253 -6.8394 -0.8559 C 0 0 0 0 0 0 1.3377 -4.3899 5.2668 H 0 0 0 0 0 0 -0.1902 -4.5152 6.1525 H 0 0 0 0 0 0 0.4224 -5.9036 5.2455 H 0 0 0 0 0 0 0.4510 -2.5012 3.3139 H 0 0 0 0 0 0 -0.5707 -2.3215 4.7296 H 0 0 0 0 0 0 -1.8537 -0.3177 0.6742 H 0 0 0 0 0 0 -1.2672 -0.3477 -0.9797 H 0 0 0 0 0 0 1.6202 1.1296 0.7303 H 0 0 0 0 0 0 0.0963 1.5906 0.0033 H 0 0 0 0 0 0 -1.8708 -7.3940 -1.4295 H 0 0 0 0 0 0 -0.1834 -7.3872 -0.9262 H 0 0 0 0 0 0 -1.4376 -6.8573 0.1880 H 0 0 0 0 0 0 -1.4978 -4.2461 0.7651 N 0 3 0 0 0 0 -1.5744 -4.9854 1.4635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 9 1 0 0 0 6 34 2 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03903326 > -85.8072 > 9.84177e-05 > 1 > ZINC03903326-1472 $$$$ ZINC03903478 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.6013 0.0128 -1.4426 C 0 0 0 0 0 0 0.1713 0.1367 -0.1428 C 0 0 0 0 0 0 0.9808 -0.7687 0.2991 N 0 0 0 0 0 0 1.2158 -1.8965 -0.4328 N 0 0 0 0 0 0 1.9926 -2.9232 -0.0752 C 0 0 0 0 0 0 2.1628 -3.9098 -0.7702 O 0 0 0 0 0 0 2.5645 -2.7890 1.1073 N 0 0 0 0 0 0 -0.0256 1.3896 0.7096 C 0 0 1 0 0 0 1.2966 2.1525 0.9818 C 0 0 0 0 0 0 1.3196 3.3260 -0.0080 C 0 0 1 0 0 0 1.9529 4.6247 0.5131 C 0 0 0 0 0 0 2.7690 5.2033 -0.6616 C 0 0 0 0 0 0 2.8970 4.1109 -1.5578 O 0 0 0 0 0 0 2.1347 3.0508 -1.2710 C 0 0 0 0 0 0 2.1198 1.9886 -1.8904 O 0 0 0 0 0 0 4.1800 5.6263 -0.2223 C 0 0 0 0 0 0 2.0570 6.3570 -1.3895 C 0 0 0 0 0 0 -0.1571 3.4501 -0.3752 C 0 0 0 0 0 0 -0.6632 4.4298 -0.9176 O 0 0 0 0 0 0 -0.8189 2.3628 0.0384 O 0 0 0 0 0 0 -0.7584 1.0320 2.0176 C 0 0 0 0 0 0 -0.3050 0.7986 -2.1372 H 0 0 0 0 0 0 -0.4727 -0.9356 -1.9598 H 0 0 0 0 0 0 -1.6688 0.1284 -1.2554 H 0 0 0 0 0 0 0.7684 -1.9486 -1.3364 H 0 0 0 0 0 0 2.3776 -1.9436 1.6168 H 0 0 0 0 0 0 3.1651 -3.5239 1.4365 H 0 0 0 0 0 0 1.3046 2.5397 2.0009 H 0 0 0 0 0 0 2.1809 1.5186 0.8935 H 0 0 0 0 0 0 1.2112 5.3394 0.8741 H 0 0 0 0 0 0 2.6035 4.4023 1.3595 H 0 0 0 0 0 0 4.7719 5.9635 -1.0740 H 0 0 0 0 0 0 4.1421 6.4435 0.4985 H 0 0 0 0 0 0 4.7202 4.7989 0.2393 H 0 0 0 0 0 0 1.0873 6.0574 -1.7845 H 0 0 0 0 0 0 1.8942 7.2054 -0.7244 H 0 0 0 0 0 0 2.6482 6.7100 -2.2351 H 0 0 0 0 0 0 -0.1728 0.3463 2.6313 H 0 0 0 0 0 0 -0.9600 1.9202 2.6171 H 0 0 0 0 0 0 -1.7181 0.5549 1.8141 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 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03903478 > 8_R_20_2_9_21 > 10_S_18_14_9_11 > -46.3132 > 0.00011626 > 1 > 8_R_20_2_9_21 > 10_S_18_14_9_11 > 8_R_20_2_9_21 > 10_S_18_14_9_11 > ZINC03903478-1473 $$$$ ZINC03904211 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.3121 -3.3059 -0.6238 C 0 0 0 0 0 0 4.8851 -3.4377 -0.3493 N 0 0 0 0 0 0 3.9619 -2.3955 -0.4917 C 0 0 0 0 0 0 4.1284 -1.0640 -0.9014 C 0 0 0 0 0 0 2.9699 -0.2528 -0.9400 C 0 0 0 0 0 0 1.6885 -0.7586 -0.5684 C 0 0 0 0 0 0 1.5644 -2.1158 -0.1740 C 0 0 0 0 0 0 2.7287 -2.9010 -0.1439 C 0 0 0 0 0 0 2.9231 -4.2432 0.2034 N 0 0 0 0 0 0 4.2358 -4.5481 0.0720 C 0 0 0 0 0 0 4.7471 -5.6442 0.2933 O 0 0 0 0 0 0 1.8536 -5.1377 0.6336 C 0 0 0 0 0 0 0.4539 0.0730 -0.6192 C 0 0 0 0 0 0 0.2681 1.3027 -0.3311 N 0 0 0 0 0 0 1.3864 1.9978 0.2394 N 0 0 0 0 0 0 1.1928 3.2758 0.2932 C 0 0 0 0 0 0 2.3169 4.1065 0.8202 C 0 0 0 0 0 0 2.1683 5.2434 1.6802 C 0 0 0 0 0 0 3.3302 5.7741 1.9511 N 0 0 0 0 0 0 4.2529 4.9645 1.2723 O 0 0 0 0 0 0 3.5958 3.9337 0.5800 N 0 0 0 0 0 0 0.9895 5.7911 2.2131 N 0 0 0 0 0 0 0.0643 3.9442 -0.1485 N 0 0 0 0 0 0 6.7481 -2.5285 0.0037 H 0 0 0 0 0 0 6.8471 -4.2365 -0.4263 H 0 0 0 0 0 0 6.4737 -3.0403 -1.6685 H 0 0 0 0 0 0 5.0968 -0.6722 -1.1766 H 0 0 0 0 0 0 3.0688 0.7746 -1.2610 H 0 0 0 0 0 0 0.6087 -2.5350 0.1052 H 0 0 0 0 0 0 1.1049 -5.2388 -0.1521 H 0 0 0 0 0 0 2.2330 -6.1344 0.8662 H 0 0 0 0 0 0 1.3694 -4.7466 1.5283 H 0 0 0 0 0 0 -0.4246 -0.4857 -0.9527 H 0 0 0 0 0 0 0.2106 5.1564 2.3150 H 0 0 0 0 0 0 1.1197 6.4336 2.9804 H 0 0 0 0 0 0 -0.6761 3.4171 -0.5864 H 0 0 0 0 0 0 -0.0394 4.9473 -0.1755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03904211 > 62.0169 > 7.73083e-05 > 1 > ZINC03904211-1474 $$$$ ZINC03906698 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -7.4666 4.8436 3.9082 C 0 0 0 0 0 0 -5.4485 3.5301 4.4226 C 0 0 0 0 0 0 -7.3490 2.4682 3.1982 C 0 0 0 0 0 0 -6.5084 1.3682 2.5079 C 0 0 0 0 0 0 -5.7555 1.9015 1.3854 N 0 0 0 0 0 0 -4.7285 1.3211 0.7647 C 0 0 0 0 0 0 -4.3535 0.1820 1.0310 O 0 0 0 0 0 0 -4.0293 2.1694 -0.3015 C 0 0 0 0 0 0 -3.1139 3.1961 0.3214 C 0 0 0 0 0 0 -1.6725 3.1523 0.3188 C 0 0 0 0 0 0 -0.7080 2.2582 -0.2040 C 0 0 0 0 0 0 0.6737 2.4905 -0.0376 C 0 0 0 0 0 0 1.1250 3.6268 0.6615 C 0 0 0 0 0 0 0.1916 4.5320 1.1994 C 0 0 0 0 0 0 -1.1823 4.2903 1.0262 C 0 0 0 0 0 0 -2.3042 4.9679 1.4358 N 0 0 0 0 0 0 -2.4147 5.8118 1.9848 H 0 0 0 0 0 0 -3.4535 4.3413 1.0133 C 0 0 0 0 0 0 -4.6999 4.9841 1.4596 C 0 0 0 0 0 0 -5.8066 4.5016 1.1334 O 0 0 0 0 0 0 -7.9648 4.6509 4.8584 H 0 0 0 0 0 0 -6.8772 5.7578 4.0023 H 0 0 0 0 0 0 -8.2227 5.0345 3.1457 H 0 0 0 0 0 0 -4.7044 2.8625 3.9867 H 0 0 0 0 0 0 -4.9431 4.4801 4.6040 H 0 0 0 0 0 0 -5.7637 3.1232 5.3834 H 0 0 0 0 0 0 -8.1722 2.7276 2.5300 H 0 0 0 0 0 0 -7.8030 2.0736 4.1081 H 0 0 0 0 0 0 -7.1549 0.5652 2.1507 H 0 0 0 0 0 0 -5.8181 0.9105 3.2189 H 0 0 0 0 0 0 -5.9017 2.8874 1.1112 H 0 0 0 0 0 0 -4.7813 2.6591 -0.9213 H 0 0 0 0 0 0 -3.4745 1.5067 -0.9653 H 0 0 0 0 0 0 -1.0421 1.3811 -0.7366 H 0 0 0 0 0 0 1.3894 1.7922 -0.4482 H 0 0 0 0 0 0 2.1846 3.8013 0.7859 H 0 0 0 0 0 0 0.5254 5.4047 1.7391 H 0 0 0 0 0 0 -6.5987 3.7163 3.5063 N 0 3 0 0 0 0 -6.2034 4.0534 2.6075 H 0 0 0 0 0 0 -4.6395 5.8479 2.3571 O 0 5 0 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 38 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 38 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 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 38 39 1 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC03906698 > -116.329 > 9.30349e-05 > 1 > ZINC03906698-1475 $$$$ ZINC03906699 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.4891 2.7956 0.0364 C 0 0 0 0 0 0 0.8934 3.8648 0.8591 C 0 0 0 0 0 0 -0.0755 4.6386 1.5245 C 0 0 0 0 0 0 -1.4371 4.3322 1.3561 C 0 0 0 0 0 0 -1.8802 3.2596 0.5273 C 0 0 0 0 0 0 -0.8809 2.4996 -0.1260 C 0 0 0 0 0 0 -3.3216 3.2180 0.5605 C 0 0 0 0 0 0 -3.7086 4.2323 1.4148 C 0 0 0 0 0 0 -2.5850 4.8864 1.8649 N 0 0 0 0 0 0 -2.7379 5.6705 2.4886 H 0 0 0 0 0 0 -4.9673 4.7544 1.9787 C 0 0 0 0 0 0 -6.0496 4.1663 1.7619 O 0 0 0 0 0 0 -4.1845 2.2549 -0.2173 C 0 0 0 0 0 0 -4.7961 1.1784 0.6794 C 0 0 0 0 0 0 -4.4103 0.0125 0.6453 O 0 0 0 0 0 0 -5.7845 1.5862 1.4716 N 0 0 0 0 0 0 -6.5402 0.7775 2.4084 C 0 0 0 0 0 0 -7.6229 1.6222 3.1134 C 0 0 0 0 0 0 -6.1752 2.6302 4.8747 C 0 0 0 0 0 0 -5.7352 3.9466 5.5457 C 0 0 0 0 0 0 -6.8854 4.6965 5.9142 O 0 0 0 0 0 0 -7.6424 5.0728 4.7711 C 0 0 0 0 0 0 -8.2115 3.7900 4.1426 C 0 0 0 0 0 0 1.2321 2.1989 -0.4741 H 0 0 0 0 0 0 1.9439 4.0896 0.9789 H 0 0 0 0 0 0 0.2215 5.4606 2.1572 H 0 0 0 0 0 0 -1.1786 1.6759 -0.7566 H 0 0 0 0 0 0 -4.9869 2.7925 -0.7233 H 0 0 0 0 0 0 -3.6079 1.7669 -1.0028 H 0 0 0 0 0 0 -5.9578 2.6048 1.4405 H 0 0 0 0 0 0 -7.0031 -0.0519 1.8709 H 0 0 0 0 0 0 -5.8549 0.3309 3.1301 H 0 0 0 0 0 0 -8.3687 1.8971 2.3652 H 0 0 0 0 0 0 -8.1435 1.0146 3.8549 H 0 0 0 0 0 0 -6.6528 1.9887 5.6163 H 0 0 0 0 0 0 -5.2879 2.1066 4.5171 H 0 0 0 0 0 0 -5.0707 4.5294 4.9149 H 0 0 0 0 0 0 -5.1655 3.7235 6.4480 H 0 0 0 0 0 0 -7.0488 5.6502 4.0643 H 0 0 0 0 0 0 -8.4578 5.7216 5.0912 H 0 0 0 0 0 0 -8.7980 4.0554 3.2616 H 0 0 0 0 0 0 -8.8826 3.2957 4.8462 H 0 0 0 0 0 0 -4.9067 5.6839 2.8076 O 0 5 0 0 0 0 -7.1152 2.8718 3.7462 N 0 3 0 0 0 0 -6.6079 3.3979 3.0060 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 9 1 0 0 0 4 5 2 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 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 43 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 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 18 44 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 44 1 0 0 0 44 45 1 0 0 0 M CHG 2 43 -1 44 1 M END > ZINC03906699 > -105.346 > 0.000117528 > 1 > ZINC03906699-1476 $$$$ ZINC03909137 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 5.4504 2.5611 2.7513 C 0 0 0 0 0 0 4.0269 2.0798 2.6559 C 0 0 0 0 0 0 3.3580 2.0578 3.7612 N 0 0 0 0 0 0 2.0415 1.7715 3.7537 N 0 0 0 0 0 0 1.3121 1.5968 4.8596 C 0 0 0 0 0 0 1.7770 1.4542 5.9917 O 0 0 0 0 0 0 -0.2027 1.5735 4.7146 C 0 0 0 0 0 0 -1.1487 3.0798 6.4428 C 0 0 0 0 0 0 -1.8565 0.7107 6.3571 C 0 0 0 0 0 0 3.5170 1.6532 1.3172 C 0 0 0 0 0 0 4.3373 0.7877 0.5480 C 0 0 0 0 0 0 3.9612 0.3604 -0.7435 C 0 0 0 0 0 0 2.7432 0.7966 -1.2931 C 0 0 0 0 0 0 1.9169 1.6431 -0.5433 C 0 0 0 0 0 0 2.2804 2.0687 0.7430 C 0 0 0 0 0 0 1.3610 2.8783 1.3455 O 0 0 0 0 0 0 0.7362 2.0537 -1.0825 O 0 0 0 0 0 0 2.3262 0.4207 -2.5380 O 0 0 0 0 0 0 5.6202 3.3953 2.0703 H 0 0 0 0 0 0 5.6918 2.9071 3.7577 H 0 0 0 0 0 0 6.1606 1.7725 2.5067 H 0 0 0 0 0 0 1.6058 1.9224 2.8432 H 0 0 0 0 0 0 -0.5422 2.3737 4.0544 H 0 0 0 0 0 0 -0.4733 0.6261 4.2457 H 0 0 0 0 0 0 -1.9822 3.4450 5.8406 H 0 0 0 0 0 0 -1.4364 3.1394 7.4936 H 0 0 0 0 0 0 -0.3032 3.7551 6.2986 H 0 0 0 0 0 0 -1.5066 -0.3087 6.1858 H 0 0 0 0 0 0 -2.1760 0.7740 7.3985 H 0 0 0 0 0 0 -2.7274 0.8842 5.7228 H 0 0 0 0 0 0 5.2779 0.4340 0.9446 H 0 0 0 0 0 0 4.6156 -0.2968 -1.2984 H 0 0 0 0 0 0 0.7458 3.0722 0.6384 H 0 0 0 0 0 0 0.7108 1.6697 -1.9551 H 0 0 0 0 0 0 2.9470 -0.1175 -3.0094 H 0 0 0 0 0 0 -0.7840 1.6914 6.0736 N 0 3 0 0 0 0 0.0269 1.4486 6.6453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 36 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 36 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03909137 > -12.6853 > 0.000116987 > 1 > ZINC03909137-1477 $$$$ ZINC03909470 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.5567 -1.9719 -0.0732 C 0 0 0 0 0 0 1.2868 -0.5051 -0.0455 C 0 0 0 0 0 0 2.2274 0.4447 -0.0251 N 0 0 0 0 0 0 1.5444 1.6625 -0.0031 N 0 0 0 0 0 0 0.2451 1.3473 -0.0120 C 0 0 0 0 0 0 0.0540 0.0232 -0.0379 N 0 0 0 0 0 0 -1.1831 -0.6647 -0.0539 N 0 0 0 0 0 0 -0.8514 2.2018 0.0021 N 0 0 0 0 0 0 -0.6975 3.5188 0.0279 N 0 0 0 0 0 0 -1.7633 4.2373 0.0394 C 0 0 0 0 0 0 -1.7119 5.7072 0.0679 C 0 0 0 0 0 0 -0.4837 6.4081 0.0841 C 0 0 0 0 0 0 -0.4607 7.8170 0.1113 C 0 0 0 0 0 0 -1.6719 8.5505 0.1229 C 0 0 0 0 0 0 -2.8906 7.8456 0.1066 C 0 0 0 0 0 0 -2.9173 6.4395 0.0794 C 0 0 0 0 0 0 -4.0513 8.5563 0.1178 O 0 0 0 0 0 0 -1.7550 9.9274 0.1492 O 0 0 0 0 0 0 -0.5415 10.6652 0.1661 C 0 0 0 0 0 0 1.1284 -2.4157 -0.9714 H 0 0 0 0 0 0 2.6317 -2.1543 -0.0744 H 0 0 0 0 0 0 1.1246 -2.4500 0.8054 H 0 0 0 0 0 0 -1.1899 -1.2424 -0.8822 H 0 0 0 0 0 0 -1.1935 -1.2739 0.7515 H 0 0 0 0 0 0 -1.7548 1.7534 -0.0085 H 0 0 0 0 0 0 -2.7476 3.7655 0.0282 H 0 0 0 0 0 0 0.4518 5.8652 0.0757 H 0 0 0 0 0 0 0.5001 8.3076 0.1229 H 0 0 0 0 0 0 -3.8699 5.9304 0.0675 H 0 0 0 0 0 0 -3.8339 9.4791 0.1361 H 0 0 0 0 0 0 -0.7678 11.7312 0.1862 H 0 0 0 0 0 0 0.0513 10.4378 1.0532 H 0 0 0 0 0 0 0.0551 10.4721 -0.7265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03909470 > 12.0602 > 0.000139024 > 1 > ZINC03909470-1478 $$$$ ZINC03909505 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.1913 -0.4798 -1.0748 C 0 0 0 0 0 0 1.1131 0.4660 -0.6245 C 0 0 0 0 0 0 -0.3027 0.2803 -0.5511 C 0 0 0 0 0 0 -0.7853 1.4690 -0.0718 C 0 0 0 0 0 0 0.2983 2.2908 0.1162 N 0 0 0 0 0 0 0.2652 3.2461 0.4497 H 0 0 0 0 0 0 1.4607 1.6840 -0.2126 N 0 0 0 0 0 0 -2.4728 1.8810 0.2251 S 0 0 0 0 0 0 -2.8482 1.1417 1.8433 C 0 0 0 0 0 0 -4.2411 0.5196 1.8959 C 0 0 0 0 0 0 -5.0527 0.8688 2.7500 O 0 0 0 0 0 0 -4.5288 -0.4065 0.9717 N 0 0 0 0 0 0 -5.7819 -1.1455 0.8939 C 0 0 0 0 0 0 -6.9338 -0.2577 0.3852 C 0 0 0 0 0 0 -8.2857 -0.9907 0.3710 C 0 0 0 0 0 0 -9.8422 0.8355 1.0225 C 0 0 0 0 0 0 -11.0023 1.7257 0.5402 C 0 0 0 0 0 0 -12.0650 0.8945 0.0948 O 0 0 0 0 0 0 -11.7035 0.0740 -1.0067 C 0 0 0 0 0 0 -10.5669 -0.8701 -0.5713 C 0 0 0 0 0 0 -1.0462 -0.9369 -0.9271 N 0 3 0 0 0 0 -2.2207 -1.0469 -0.5852 O 0 0 0 0 0 0 -0.4521 -1.8020 -1.5585 O 0 5 0 0 0 0 2.0906 -0.7107 -2.1353 H 0 0 0 0 0 0 3.1857 -0.0582 -0.9233 H 0 0 0 0 0 0 2.1456 -1.4189 -0.5236 H 0 0 0 0 0 0 -2.1159 0.3668 2.0716 H 0 0 0 0 0 0 -2.7537 1.9045 2.6169 H 0 0 0 0 0 0 -3.7894 -0.6400 0.3124 H 0 0 0 0 0 0 -5.6358 -2.0006 0.2324 H 0 0 0 0 0 0 -6.0159 -1.5503 1.8811 H 0 0 0 0 0 0 -6.9989 0.6233 1.0228 H 0 0 0 0 0 0 -6.6924 0.1056 -0.6149 H 0 0 0 0 0 0 -8.2047 -1.8326 -0.3193 H 0 0 0 0 0 0 -8.4989 -1.4214 1.3518 H 0 0 0 0 0 0 -10.1609 0.2723 1.9021 H 0 0 0 0 0 0 -9.0180 1.4728 1.3440 H 0 0 0 0 0 0 -10.6826 2.3961 -0.2595 H 0 0 0 0 0 0 -11.3611 2.3537 1.3567 H 0 0 0 0 0 0 -11.4058 0.6892 -1.8577 H 0 0 0 0 0 0 -12.5746 -0.5026 -1.3204 H 0 0 0 0 0 0 -10.2615 -1.4852 -1.4198 H 0 0 0 0 0 0 -10.9352 -1.5532 0.1971 H 0 0 0 0 0 0 -9.4055 -0.1045 -0.0468 N 0 3 0 0 0 0 -9.0583 0.4548 -0.8150 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 21 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 44 45 1 0 0 0 M CHG 3 21 1 23 -1 44 1 M END > ZINC03909505 > 37.7452 > 8.41054e-05 > 1 > ZINC03909505-1479 $$$$ ZINC03911215 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9050 1.2259 -0.5944 C 0 0 0 0 0 0 0.3066 0.8243 0.0029 C 0 0 0 0 0 0 1.2425 1.7962 0.4063 C 0 0 0 0 0 0 0.9528 3.1588 0.2087 C 0 0 0 0 0 0 -0.2527 3.5837 -0.4073 C 0 0 0 0 0 0 -1.1813 2.5942 -0.7963 C 0 0 0 0 0 0 -0.5874 4.9326 -0.6403 N 0 0 0 0 0 0 0.3176 5.8598 -0.5778 C 0 0 0 0 0 0 1.6726 5.6834 -0.2926 N 0 0 0 0 0 0 2.1298 4.3935 0.7147 S 0 0 0 0 0 0 1.8367 4.7965 2.0980 O 0 0 0 0 0 0 3.4846 3.9802 0.3204 O 0 0 0 0 0 0 -0.1003 7.2879 -0.8373 C 0 0 0 0 0 0 -0.4043 8.0385 0.4721 C 0 0 0 0 0 0 -0.7960 9.4913 0.2200 C 0 0 0 0 0 0 -0.2384 10.1375 -0.6635 O 0 0 0 0 0 0 -1.7521 10.0052 0.9963 N 0 0 0 0 0 0 -2.2562 11.3667 0.9231 C 0 0 0 0 0 0 -3.7252 11.3783 1.3640 C 0 0 0 0 0 0 -3.8585 10.6547 2.5768 O 0 0 0 0 0 0 -1.6261 0.4821 -0.9023 H 0 0 0 0 0 0 0.5166 -0.2252 0.1525 H 0 0 0 0 0 0 2.1776 1.5120 0.8668 H 0 0 0 0 0 0 -2.1137 2.8851 -1.2591 H 0 0 0 0 0 0 2.1965 6.5349 -0.1132 H 0 0 0 0 0 0 0.6850 7.7959 -1.3996 H 0 0 0 0 0 0 -0.9812 7.2962 -1.4819 H 0 0 0 0 0 0 -1.2043 7.5296 1.0123 H 0 0 0 0 0 0 0.4683 8.0354 1.1263 H 0 0 0 0 0 0 -2.1853 9.4443 1.7183 H 0 0 0 0 0 0 -1.6553 11.9938 1.5831 H 0 0 0 0 0 0 -2.1610 11.7777 -0.0841 H 0 0 0 0 0 0 -4.0740 12.4035 1.4978 H 0 0 0 0 0 0 -4.3551 10.9187 0.6004 H 0 0 0 0 0 0 -4.7536 10.7240 2.8774 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03911215 > -39.6096 > 0.000154011 > 1 > ZINC03911215-1480 $$$$ ZINC03911240 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -3.4117 13.6469 0.1901 C 0 0 0 0 0 0 -5.5434 12.8204 1.0779 C 0 0 0 0 0 0 -3.5429 11.3877 1.1950 C 0 0 0 0 0 0 -2.1442 11.2624 1.8474 C 0 0 0 0 0 0 -1.6067 9.9108 1.7307 N 0 0 0 0 0 0 -1.1956 9.3837 0.5707 C 0 0 0 0 0 0 -1.3182 9.9939 -0.4887 O 0 0 0 0 0 0 -0.5725 7.9921 0.6139 C 0 0 0 0 0 0 -0.6668 7.2550 -0.7357 C 0 0 0 0 0 0 -0.0774 5.8667 -0.6417 C 0 0 0 0 0 0 -0.8720 4.8832 -0.3523 N 0 0 0 0 0 0 -0.3686 3.5719 -0.2243 C 0 0 0 0 0 0 -1.2870 2.5002 -0.2565 C 0 0 0 0 0 0 -0.8432 1.1668 -0.1352 C 0 0 0 0 0 0 0.5282 0.8830 0.0227 C 0 0 0 0 0 0 1.4600 1.9379 0.0666 C 0 0 0 0 0 0 1.0056 3.2645 -0.0455 C 0 0 0 0 0 0 2.1696 4.6095 0.0030 S 0 0 0 0 0 0 2.2871 5.0966 1.3858 O 0 0 0 0 0 0 3.3631 4.2765 -0.7874 O 0 0 0 0 0 0 1.2989 5.7869 -0.8572 N 0 0 0 0 0 0 -3.5836 13.2732 -0.8213 H 0 0 0 0 0 0 -3.8000 14.6657 0.2389 H 0 0 0 0 0 0 -2.3338 13.7106 0.3412 H 0 0 0 0 0 0 -6.0239 12.2567 1.8794 H 0 0 0 0 0 0 -5.9143 13.8452 1.1366 H 0 0 0 0 0 0 -5.8712 12.3984 0.1257 H 0 0 0 0 0 0 -3.5459 11.0191 0.1675 H 0 0 0 0 0 0 -4.2255 10.7369 1.7448 H 0 0 0 0 0 0 -2.1912 11.5217 2.9059 H 0 0 0 0 0 0 -1.4260 11.9468 1.3927 H 0 0 0 0 0 0 -1.4553 9.3707 2.5728 H 0 0 0 0 0 0 -1.0676 7.4014 1.3867 H 0 0 0 0 0 0 0.4711 8.0925 0.9160 H 0 0 0 0 0 0 -0.1532 7.8157 -1.5185 H 0 0 0 0 0 0 -1.7088 7.1820 -1.0528 H 0 0 0 0 0 0 -2.3420 2.6975 -0.3817 H 0 0 0 0 0 0 -1.5589 0.3573 -0.1673 H 0 0 0 0 0 0 0.8642 -0.1408 0.1100 H 0 0 0 0 0 0 2.5162 1.7429 0.1859 H 0 0 0 0 0 0 1.7952 6.6699 -0.9247 H 0 0 0 0 0 0 -4.0657 12.7797 1.2039 N 0 3 0 0 0 0 -3.8505 13.1696 2.1119 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 42 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 21 1 0 0 0 10 11 2 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 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03911240 > -10.2152 > 0.000109211 > 1 > ZINC03911240-1481 $$$$ ZINC03913740 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2867 -0.1168 3.9486 C 0 0 0 0 0 0 0.9469 0.3139 2.6546 C 0 0 0 0 0 0 -0.0718 1.2744 2.4494 C 0 0 0 0 0 0 -0.7530 1.8207 3.5850 C 0 0 0 0 0 0 -0.3880 1.3722 4.8765 C 0 0 0 0 0 0 0.6190 0.4054 5.0714 C 0 0 0 0 0 0 0.9713 -0.0620 6.4559 C 0 0 0 0 0 0 0.3428 0.4183 7.4243 O 0 0 0 0 0 0 -1.8275 2.8415 3.4802 N 0 3 0 0 0 0 -2.0711 3.5384 4.4616 O 0 0 0 0 0 0 -2.4450 2.9622 2.4221 O 0 5 0 0 0 0 -0.3671 1.6476 1.1801 N 0 0 0 0 0 0 0.1870 1.1355 -0.0621 C 0 0 0 0 0 0 -0.5545 1.7037 -1.2769 C 0 0 0 0 0 0 -0.0267 1.1279 -2.6004 C 0 0 0 0 0 0 -0.7839 1.6340 -3.7425 N 0 0 0 0 0 0 -2.0238 0.9950 -4.1536 C 0 0 0 0 0 0 -2.6273 1.9381 -5.2052 C 0 0 0 0 0 0 -1.5008 2.9047 -5.5908 C 0 0 0 0 0 0 -0.4538 2.6741 -4.5169 C 0 0 0 0 0 0 0.5524 3.3706 -4.4095 O 0 0 0 0 0 0 2.0627 -0.8549 4.0955 H 0 0 0 0 0 0 1.4886 -0.1145 1.8265 H 0 0 0 0 0 0 -0.8900 1.7664 5.7489 H 0 0 0 0 0 0 -1.1578 2.2799 1.0955 H 0 0 0 0 0 0 0.1152 0.0466 -0.0624 H 0 0 0 0 0 0 1.2468 1.3906 -0.1148 H 0 0 0 0 0 0 -1.6190 1.4853 -1.1827 H 0 0 0 0 0 0 -0.4578 2.7907 -1.2894 H 0 0 0 0 0 0 1.0312 1.3713 -2.7170 H 0 0 0 0 0 0 -0.0909 0.0394 -2.5872 H 0 0 0 0 0 0 -1.7984 0.0188 -4.5852 H 0 0 0 0 0 0 -2.6979 0.8465 -3.3089 H 0 0 0 0 0 0 -3.4596 2.4955 -4.7729 H 0 0 0 0 0 0 -3.0106 1.3909 -6.0669 H 0 0 0 0 0 0 -1.8284 3.9444 -5.6004 H 0 0 0 0 0 0 -1.0736 2.6605 -6.5634 H 0 0 0 0 0 0 1.8747 -0.9169 6.5863 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 9 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 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 M CHG 3 9 1 11 -1 38 -1 M END > ZINC03913740 > 34.2339 > 7.67014e-05 > 1 > ZINC03913740-1482 $$$$ ZINC03915883 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.0496 -2.7929 0.0242 C 0 0 0 0 0 0 -1.2474 -1.9991 -1.2760 C 0 0 0 0 0 0 -2.6546 -2.2134 -1.8502 C 0 0 0 0 0 0 -0.9890 -0.5812 -1.0717 N 0 0 0 0 0 0 0.2212 0.0627 -1.0401 C 0 0 0 0 0 0 1.3138 -0.6555 -1.2156 N 0 0 0 0 0 0 2.4909 -0.0038 -1.1880 C 0 0 0 0 0 0 2.5422 1.3824 -0.9676 C 0 0 0 0 0 0 1.3148 2.0373 -0.7830 C 0 0 0 0 0 0 0.1548 1.3630 -0.8346 N 0 0 0 0 0 0 1.1933 3.4780 -0.5605 C 0 0 0 0 0 0 0.2516 4.3593 -1.0468 C 0 0 0 0 0 0 0.5350 5.6508 -0.6052 N 0 0 0 0 0 0 1.6180 5.4940 0.1419 C 0 0 0 0 0 0 2.0687 4.2337 0.2265 N 0 0 0 0 0 0 3.2121 3.7983 1.0078 C 0 0 0 0 0 0 3.7429 -0.7593 -1.3941 C 0 0 0 0 0 0 3.7669 -2.0331 -1.5827 N 0 0 0 0 0 0 4.9847 -2.6281 -1.7610 N 0 0 0 0 0 0 5.1917 -3.9335 -1.9633 C 0 0 0 0 0 0 6.3003 -4.4180 -2.1127 O 0 0 0 0 0 0 4.0909 -4.6614 -1.9876 N 0 0 0 0 0 0 -1.7348 -2.4625 0.8054 H 0 0 0 0 0 0 -1.2169 -3.8581 -0.1373 H 0 0 0 0 0 0 -0.0328 -2.6787 0.4024 H 0 0 0 0 0 0 -0.5253 -2.3617 -2.0100 H 0 0 0 0 0 0 -2.7809 -1.6806 -2.7935 H 0 0 0 0 0 0 -2.8373 -3.2701 -2.0487 H 0 0 0 0 0 0 -3.4278 -1.8688 -1.1628 H 0 0 0 0 0 0 -1.7740 0.0334 -0.9347 H 0 0 0 0 0 0 3.4764 1.9204 -0.9655 H 0 0 0 0 0 0 -0.5944 4.1570 -1.6878 H 0 0 0 0 0 0 2.0917 6.3223 0.6495 H 0 0 0 0 0 0 4.0980 3.7542 0.3746 H 0 0 0 0 0 0 3.3973 4.5017 1.8206 H 0 0 0 0 0 0 3.0210 2.8167 1.4424 H 0 0 0 0 0 0 4.6764 -0.1955 -1.3809 H 0 0 0 0 0 0 5.8000 -2.0334 -1.7374 H 0 0 0 0 0 0 3.2180 -4.1749 -1.8566 H 0 0 0 0 0 0 4.1626 -5.6520 -2.1362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 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 17 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03915883 > -144.883 > 0.000142498 > 1 > ZINC03915883-1483 $$$$ ZINC03915883 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.0716 -2.8090 -0.0369 C 0 0 0 0 0 0 -1.2375 -1.9877 -1.3245 C 0 0 0 0 0 0 -2.6289 -2.1934 -1.9387 C 0 0 0 0 0 0 -0.9886 -0.5723 -1.0833 N 0 0 0 0 0 0 0.2228 0.0647 -1.0058 C 0 0 0 0 0 0 1.3141 -0.6499 -1.1778 N 0 0 0 0 0 0 2.5001 -0.0232 -1.1054 C 0 0 0 0 0 0 2.5599 1.3583 -0.8429 C 0 0 0 0 0 0 1.3348 2.0210 -0.6657 C 0 0 0 0 0 0 0.1683 1.3630 -0.7648 N 0 0 0 0 0 0 1.1843 3.4683 -0.3992 C 0 0 0 0 0 0 0.0898 4.2235 -0.7329 C 0 0 0 0 0 0 1.5745 5.5470 0.2621 C 0 0 0 0 0 0 2.0858 4.3046 0.2241 N 0 0 0 0 0 0 3.3963 3.9971 0.8106 C 0 0 0 0 0 0 3.7430 -0.7972 -1.3066 C 0 0 0 0 0 0 3.7444 -2.0636 -1.5363 N 0 0 0 0 0 0 4.9545 -2.6765 -1.7056 N 0 0 0 0 0 0 5.1471 -3.9777 -1.9462 C 0 0 0 0 0 0 6.2533 -4.4677 -2.0857 O 0 0 0 0 0 0 4.0391 -4.6908 -2.0201 N 0 0 0 0 0 0 -1.7783 -2.5000 0.7338 H 0 0 0 0 0 0 -1.2329 -3.8707 -0.2271 H 0 0 0 0 0 0 -0.0651 -2.7052 0.3705 H 0 0 0 0 0 0 -0.4973 -2.3361 -2.0475 H 0 0 0 0 0 0 -2.7346 -1.6441 -2.8750 H 0 0 0 0 0 0 -2.8018 -3.2469 -2.1634 H 0 0 0 0 0 0 -3.4223 -1.8686 -1.2647 H 0 0 0 0 0 0 -1.7887 0.0180 -0.9349 H 0 0 0 0 0 0 3.5124 1.8620 -0.8079 H 0 0 0 0 0 0 -0.8289 3.9257 -1.2233 H 0 0 0 0 0 0 2.0452 6.4191 0.6897 H 0 0 0 0 0 0 4.1490 3.9666 0.0218 H 0 0 0 0 0 0 3.6725 4.7611 1.5391 H 0 0 0 0 0 0 3.3531 3.0339 1.3212 H 0 0 0 0 0 0 4.6886 -0.2561 -1.2535 H 0 0 0 0 0 0 5.7834 -2.1036 -1.6444 H 0 0 0 0 0 0 3.1640 -4.2097 -1.8941 H 0 0 0 0 0 0 4.1113 -5.6774 -2.1996 H 0 0 0 0 0 0 0.3636 5.5011 -0.3151 N 0 3 0 0 0 0 -0.2642 6.2931 -0.4208 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 31 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 40 2 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03915883 > -122.165 > 8.53075e-05 > 1 > ZINC03915883-1484 $$$$ ZINC03915883 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.0716 -2.8090 -0.0369 C 0 0 0 0 0 0 -1.2375 -1.9877 -1.3245 C 0 0 0 0 0 0 -2.6289 -2.1934 -1.9387 C 0 0 0 0 0 0 -0.9886 -0.5723 -1.0833 N 0 0 0 0 0 0 0.2228 0.0647 -1.0058 C 0 0 0 0 0 0 1.3141 -0.6499 -1.1778 N 0 0 0 0 0 0 2.5001 -0.0232 -1.1054 C 0 0 0 0 0 0 2.5599 1.3583 -0.8429 C 0 0 0 0 0 0 1.3348 2.0210 -0.6657 C 0 0 0 0 0 0 0.1683 1.3630 -0.7648 N 0 0 0 0 0 0 1.1843 3.4683 -0.3992 C 0 0 0 0 0 0 0.0898 4.2235 -0.7329 C 0 0 0 0 0 0 1.5745 5.5470 0.2621 C 0 0 0 0 0 0 2.0858 4.3046 0.2241 N 0 0 0 0 0 0 3.3963 3.9971 0.8106 C 0 0 0 0 0 0 3.7430 -0.7972 -1.3066 C 0 0 0 0 0 0 3.7444 -2.0636 -1.5363 N 0 0 0 0 0 0 4.9545 -2.6765 -1.7056 N 0 0 0 0 0 0 5.1471 -3.9777 -1.9462 C 0 0 0 0 0 0 6.2533 -4.4677 -2.0857 O 0 0 0 0 0 0 4.0391 -4.6908 -2.0201 N 0 0 0 0 0 0 -1.7783 -2.5000 0.7338 H 0 0 0 0 0 0 -1.2329 -3.8707 -0.2271 H 0 0 0 0 0 0 -0.0651 -2.7052 0.3705 H 0 0 0 0 0 0 -0.4973 -2.3361 -2.0475 H 0 0 0 0 0 0 -2.7346 -1.6441 -2.8750 H 0 0 0 0 0 0 -2.8018 -3.2469 -2.1634 H 0 0 0 0 0 0 -3.4223 -1.8686 -1.2647 H 0 0 0 0 0 0 -1.7887 0.0180 -0.9349 H 0 0 0 0 0 0 3.5124 1.8620 -0.8079 H 0 0 0 0 0 0 -0.8289 3.9257 -1.2233 H 0 0 0 0 0 0 2.0452 6.4191 0.6897 H 0 0 0 0 0 0 4.1490 3.9666 0.0218 H 0 0 0 0 0 0 3.6725 4.7611 1.5391 H 0 0 0 0 0 0 3.3531 3.0339 1.3212 H 0 0 0 0 0 0 4.6886 -0.2561 -1.2535 H 0 0 0 0 0 0 5.7834 -2.1036 -1.6444 H 0 0 0 0 0 0 3.1640 -4.2097 -1.8941 H 0 0 0 0 0 0 4.1113 -5.6774 -2.1996 H 0 0 0 0 0 0 0.3636 5.5011 -0.3151 N 0 3 0 0 0 0 -0.2642 6.2931 -0.4208 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 31 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 40 2 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03915883 > -122.165 > 8.53075e-05 > 1 > ZINC03915883-1485 $$$$ ZINC03916738 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1869 2.6060 0.6727 C 0 0 0 0 0 0 -1.0037 3.4734 1.1282 C 0 0 1 0 0 0 -2.1675 3.4653 0.1298 C 0 0 1 0 0 0 -2.2030 2.5065 -0.3911 H 0 0 0 0 0 0 -3.3999 3.6012 1.0344 C 0 0 2 0 0 0 -3.5191 4.6398 1.3516 H 0 0 0 0 0 0 -3.0358 2.8021 2.1486 O 0 0 0 0 0 0 -1.6921 3.0216 2.4507 C 0 0 1 0 0 0 -1.5775 3.7411 3.2648 H 0 0 0 0 0 0 -1.1610 1.7384 2.9954 N 0 0 0 0 0 0 -1.6413 0.4595 2.8304 C 0 0 0 0 0 0 -0.9455 -0.4748 3.4212 N 0 0 0 0 0 0 0.0806 0.2169 4.0673 C 0 0 0 0 0 0 -0.0623 1.6081 3.8124 C 0 0 0 0 0 0 0.7381 2.6042 4.2770 N 0 0 0 0 0 0 1.7244 2.1236 5.0326 C 0 0 0 0 0 0 1.9796 0.8538 5.3541 N 0 0 0 0 0 0 1.1860 -0.1487 4.8934 C 0 0 0 0 0 0 1.4808 -1.4303 5.2447 N 0 0 0 0 0 0 2.5514 -1.7481 6.1887 C 0 0 0 0 0 0 2.1449 -1.4736 7.6462 C 0 0 0 0 0 0 1.3620 -2.5451 8.1383 O 0 0 0 0 0 0 0.7375 -2.5361 4.7955 N 0 0 0 0 0 0 -4.6961 3.0438 0.4224 C 0 0 0 0 0 0 -5.8133 3.5423 1.1295 O 0 0 0 0 0 0 -2.0347 4.5377 -0.8077 O 0 0 0 0 0 0 -0.5635 4.8123 1.1924 O 0 0 0 0 0 0 1.0067 2.6555 1.3897 H 0 0 0 0 0 0 -0.0916 1.5591 0.5529 H 0 0 0 0 0 0 0.5746 2.9503 -0.2860 H 0 0 0 0 0 0 -2.5295 0.2399 2.2534 H 0 0 0 0 0 0 2.4073 2.8600 5.4347 H 0 0 0 0 0 0 2.8697 -2.7850 6.0724 H 0 0 0 0 0 0 3.4264 -1.1474 5.9365 H 0 0 0 0 0 0 3.0405 -1.3983 8.2638 H 0 0 0 0 0 0 1.6099 -0.5281 7.7462 H 0 0 0 0 0 0 1.0937 -2.3446 9.0225 H 0 0 0 0 0 0 0.3725 -3.0292 5.6098 H 0 0 0 0 0 0 -0.0540 -2.1905 4.2487 H 0 0 0 0 0 0 -4.7916 3.3617 -0.6164 H 0 0 0 0 0 0 -4.6940 1.9529 0.4297 H 0 0 0 0 0 0 -6.5919 3.0802 0.8561 H 0 0 0 0 0 0 -2.7827 4.5399 -1.3879 H 0 0 0 0 0 0 -0.8958 5.1763 0.3718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 24 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 31 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 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03916738 > 2_R_27_8_3_1 > 3_R_26_2_5_4 > 5_R_7_3_24_6 > 8_R_7_10_2_9 > 40.0995 > 6.09245e-05 > 1 > 2_R_27_8_3_1 > 3_R_26_2_5_4 > 5_R_7_3_24_6 > 8_R_7_10_2_9 > 2_R_27_8_3_1 > 3_R_26_2_5_4 > 5_R_7_3_24_6 > 8_R_7_10_2_9 > ZINC03916738-1486 $$$$ ZINC03918738 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1136 0.7778 -0.0643 C 0 0 0 0 0 0 -0.6645 1.2238 1.1009 N 0 0 0 0 0 0 0.1688 1.4976 2.2840 C 0 0 0 0 0 0 -0.3783 1.0663 3.6359 C 0 0 0 0 0 0 0.3576 0.1756 4.4481 C 0 0 0 0 0 0 -0.1155 -0.2010 5.7250 C 0 0 0 0 0 0 -1.3374 0.3392 6.1861 C 0 0 0 0 0 0 -2.0744 1.2278 5.3811 C 0 0 0 0 0 0 -1.5960 1.5855 4.1072 C 0 0 0 0 0 0 -2.3195 2.3886 3.3229 N 0 0 0 0 0 0 -2.9276 1.8696 2.1013 C 0 0 1 0 0 0 -3.3381 2.7620 1.6277 H 0 0 0 0 0 0 -2.0219 1.2556 1.0046 C 0 0 0 0 0 0 -2.5751 0.8484 -0.0204 O 0 0 0 0 0 0 -4.1604 0.9581 2.3934 C 0 0 0 0 0 0 -5.2212 1.5017 3.3610 C 0 0 0 0 0 0 -4.9258 2.4957 4.0672 O 0 0 0 0 0 0 0.6645 -1.1535 6.5462 C 0 0 0 0 0 0 0.3269 -1.5583 7.7011 N 0 0 0 0 0 0 1.2465 -2.5039 8.2536 N 0 0 0 0 0 0 0.6594 -3.3031 9.0774 C 0 0 0 0 0 0 -0.6687 -3.3119 9.4312 N 0 0 0 0 0 0 -1.0250 -4.5102 10.1588 C 0 0 0 0 0 0 0.3254 -5.1946 10.4023 C 0 0 0 0 0 0 1.2800 -4.3405 9.7215 N 0 0 0 0 0 0 0.0605 -0.3078 -0.1521 H 0 0 0 0 0 0 1.1629 1.0670 -0.0100 H 0 0 0 0 0 0 -0.2750 1.2080 -0.9892 H 0 0 0 0 0 0 1.1608 1.0618 2.1694 H 0 0 0 0 0 0 0.3224 2.5766 2.3276 H 0 0 0 0 0 0 1.2931 -0.2247 4.0874 H 0 0 0 0 0 0 -1.7259 0.0655 7.1560 H 0 0 0 0 0 0 -3.0234 1.6133 5.7312 H 0 0 0 0 0 0 -3.1589 2.7089 3.8371 H 0 0 0 0 0 0 -4.6785 0.7196 1.4641 H 0 0 0 0 0 0 -3.8219 0.0058 2.8003 H 0 0 0 0 0 0 1.5892 -1.5154 6.0850 H 0 0 0 0 0 0 -1.3471 -2.7264 8.9624 H 0 0 0 0 0 0 -1.6893 -5.1321 9.5576 H 0 0 0 0 0 0 -1.5273 -4.2585 11.0934 H 0 0 0 0 0 0 0.3446 -6.2039 9.9899 H 0 0 0 0 0 0 0.5589 -5.2452 11.4663 H 0 0 0 0 0 0 2.2284 -4.6327 9.5460 H 0 0 0 0 0 0 -6.3074 0.8882 3.4055 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC03918738 > 11_R_10_13_15_12 > -17.6642 > 6.96561e-05 > 1 > 11_R_10_13_15_12 > 11_R_10_13_15_12 > ZINC03918738-1487 $$$$ ZINC03920334 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -4.3552 -1.2470 -2.7252 C 0 0 0 0 0 0 -3.5451 1.1055 -2.7264 C 0 0 0 0 0 0 -2.3409 2.0268 -2.4368 C 0 0 0 0 0 0 -2.1860 2.3361 -0.9976 N 0 0 2 0 0 0 -1.7231 3.7218 -0.7796 C 0 0 0 0 0 0 -1.3953 1.1442 -0.0179 S 0 0 0 0 0 0 -2.1569 -0.1013 -0.2004 O 0 0 0 0 0 0 0.0234 1.1927 -0.3853 O 0 0 0 0 0 0 -1.6294 1.7160 1.6631 C 0 0 0 0 0 0 -0.5320 2.1620 2.4199 C 0 0 0 0 0 0 -0.7472 2.6573 3.7200 C 0 0 0 0 0 0 -2.0518 2.7039 4.2643 C 0 0 0 0 0 0 -3.1548 2.2234 3.5045 C 0 0 0 0 0 0 -2.9279 1.7400 2.1974 C 0 0 0 0 0 0 -4.5375 2.2267 4.0201 N 0 3 0 0 0 0 -5.4291 2.4953 3.2208 O 0 0 0 0 0 0 -4.7357 1.8836 5.1803 O 0 5 0 0 0 0 -2.2465 3.3212 5.6393 C 0 0 0 0 0 0 -3.1738 4.3949 5.5694 O 0 0 0 0 0 0 -3.3449 4.9926 6.8266 N 0 0 0 0 0 0 -2.5452 6.0176 7.1436 C 0 0 0 0 0 0 -1.5310 6.3177 6.5313 O 0 0 0 0 0 0 -2.9287 6.6865 8.2138 N 0 0 0 0 0 0 -4.7848 -1.1783 -3.7259 H 0 0 0 0 0 0 -4.0329 -2.2770 -2.5652 H 0 0 0 0 0 0 -5.1375 -1.0256 -1.9972 H 0 0 0 0 0 0 -4.3853 1.3751 -2.0833 H 0 0 0 0 0 0 -3.8775 1.2633 -3.7540 H 0 0 0 0 0 0 -2.5101 2.9549 -2.9867 H 0 0 0 0 0 0 -1.4056 1.6227 -2.8307 H 0 0 0 0 0 0 -0.6932 3.8398 -1.1225 H 0 0 0 0 0 0 -2.3530 4.4408 -1.3055 H 0 0 0 0 0 0 -1.7563 3.9879 0.2771 H 0 0 0 0 0 0 0.4635 2.1421 1.9980 H 0 0 0 0 0 0 0.0939 3.0277 4.2907 H 0 0 0 0 0 0 -3.7560 1.3906 1.5990 H 0 0 0 0 0 0 -2.5834 2.5571 6.3419 H 0 0 0 0 0 0 -1.2856 3.6810 6.0130 H 0 0 0 0 0 0 -4.2454 4.7535 7.2120 H 0 0 0 0 0 0 -3.7550 6.4558 8.7349 H 0 0 0 0 0 0 -2.3419 7.4628 8.4754 H 0 0 0 0 0 0 -3.2117 -0.3254 -2.5696 N 0 3 0 0 0 0 -2.4730 -0.5816 -3.2083 H 0 0 0 0 0 0 -2.8398 -0.4242 -1.6183 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 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 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 3 15 1 17 -1 42 1 M END > ZINC03920334 > -56.3931 > 7.98076e-05 > 1 > 4_S_6_3_5 > 4_S_6_3_5 > ZINC03920334-1488 $$$$ ZINC03923554 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.3612 5.2885 -5.7249 C 0 0 0 0 0 0 4.4984 4.9317 -4.2365 C 0 0 0 0 0 0 5.6045 5.7815 -3.5885 C 0 0 0 0 0 0 3.1417 5.0894 -3.5133 C 0 0 0 0 0 0 3.0528 4.5434 -2.0656 C 0 0 1 0 0 0 3.8360 4.9954 -1.4548 H 0 0 0 0 0 0 1.6944 4.9317 -1.4324 C 0 0 1 0 0 0 0.8817 4.7221 -2.1298 H 0 0 0 0 0 0 1.3812 4.2692 -0.0734 C 0 0 1 0 0 0 2.3144 3.9583 0.3980 H 0 0 0 0 0 0 0.8317 5.4275 0.7385 C 0 0 0 0 0 0 1.6188 6.6131 0.1904 C 0 0 1 0 0 0 2.6318 6.6172 0.5944 H 0 0 0 0 0 0 1.6776 6.3381 -1.2094 O 0 0 0 0 0 0 0.9457 7.9654 0.4972 C 0 0 0 0 0 0 1.3050 8.9561 -0.1754 O 0 0 0 0 0 0 0.4376 3.0924 -0.1760 C 0 0 0 0 0 0 -0.8640 2.9745 0.2658 C 0 0 0 0 0 0 -1.2678 1.6945 -0.0747 N 0 0 0 0 0 0 -2.1727 1.2840 0.1005 H 0 0 0 0 0 0 -0.2382 1.1029 -0.6815 C 0 0 0 0 0 0 0.8272 1.8877 -0.7782 N 0 0 0 0 0 0 3.2013 3.0887 -2.0267 N 0 0 0 0 0 0 4.3243 2.4032 -1.7901 C 0 0 0 0 0 0 5.4359 2.9176 -1.7029 O 0 0 0 0 0 0 4.1694 0.9006 -1.6106 C 0 0 0 0 0 0 4.0559 6.3275 -5.8552 H 0 0 0 0 0 0 5.3053 5.1496 -6.2520 H 0 0 0 0 0 0 3.6173 4.6594 -6.2141 H 0 0 0 0 0 0 4.8025 3.8864 -4.1879 H 0 0 0 0 0 0 5.3394 6.8393 -3.5771 H 0 0 0 0 0 0 5.7914 5.4778 -2.5586 H 0 0 0 0 0 0 6.5474 5.6779 -4.1252 H 0 0 0 0 0 0 2.3626 4.6086 -4.1056 H 0 0 0 0 0 0 2.8804 6.1494 -3.5010 H 0 0 0 0 0 0 -0.2253 5.5913 0.5260 H 0 0 0 0 0 0 0.9465 5.3008 1.8144 H 0 0 0 0 0 0 -1.5055 3.6830 0.7737 H 0 0 0 0 0 0 -0.2668 0.0902 -1.0573 H 0 0 0 0 0 0 2.3320 2.5685 -1.9374 H 0 0 0 0 0 0 3.5480 0.6882 -0.7404 H 0 0 0 0 0 0 3.7036 0.4583 -2.4906 H 0 0 0 0 0 0 5.1421 0.4319 -1.4617 H 0 0 0 0 0 0 0.0976 7.9936 1.4191 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC03923554 > 5_S_23_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > 1.93898 > 5.24458e-05 > 1 > 5_S_23_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > 5_S_23_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > ZINC03923554-1489 $$$$ ZINC03923554 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.4488 6.3798 -4.5856 C 0 0 0 0 0 0 5.0460 5.1674 -3.7321 C 0 0 0 0 0 0 6.1634 4.8284 -2.7306 C 0 0 0 0 0 0 3.6846 5.4207 -3.0438 C 0 0 0 0 0 0 3.0683 4.2069 -2.3110 C 0 0 1 0 0 0 3.7920 3.8745 -1.5665 H 0 0 0 0 0 0 1.7412 4.5314 -1.5772 C 0 0 1 0 0 0 1.0378 3.7095 -1.7159 H 0 0 0 0 0 0 1.9095 4.8144 -0.0660 C 0 0 1 0 0 0 2.9556 4.8559 0.2366 H 0 0 0 0 0 0 1.2963 6.2087 0.0835 C 0 0 0 0 0 0 0.3117 6.2987 -1.0866 C 0 0 1 0 0 0 0.0701 7.3295 -1.3457 H 0 0 0 0 0 0 1.0898 5.6792 -2.1175 O 0 0 0 0 0 0 -0.9933 5.5418 -0.7362 C 0 0 0 0 0 0 -1.2965 4.5359 -1.4129 O 0 0 0 0 0 0 1.2228 3.7450 0.7503 C 0 0 0 0 0 0 0.2206 3.8035 1.6892 C 0 0 0 0 0 0 -0.1551 2.5178 1.9641 N 0 0 0 0 0 0 -0.9753 2.2722 2.5076 H 0 0 0 0 0 0 0.6113 1.6633 1.2795 C 0 0 0 0 0 0 2.8744 3.0821 -3.2223 N 0 0 0 0 0 0 2.7558 1.8103 -2.8220 C 0 0 0 0 0 0 2.8149 1.4801 -1.6333 O 0 0 0 0 0 0 2.5150 0.7661 -3.9009 C 0 0 0 0 0 0 5.5793 7.2730 -3.9735 H 0 0 0 0 0 0 6.3861 6.1997 -5.1132 H 0 0 0 0 0 0 4.6915 6.6034 -5.3380 H 0 0 0 0 0 0 4.9411 4.3222 -4.4135 H 0 0 0 0 0 0 6.2839 5.6157 -1.9856 H 0 0 0 0 0 0 5.9677 3.8940 -2.2051 H 0 0 0 0 0 0 7.1207 4.7083 -3.2393 H 0 0 0 0 0 0 2.9721 5.7682 -3.7942 H 0 0 0 0 0 0 3.7855 6.2472 -2.3387 H 0 0 0 0 0 0 0.8539 6.4100 1.0587 H 0 0 0 0 0 0 2.0660 6.9636 -0.0728 H 0 0 0 0 0 0 -0.3323 4.6636 2.0600 H 0 0 0 0 0 0 0.5187 0.5906 1.2504 H 0 0 0 0 0 0 2.7378 3.3024 -4.1977 H 0 0 0 0 0 0 1.5495 0.9321 -4.3797 H 0 0 0 0 0 0 3.2954 0.8104 -4.6605 H 0 0 0 0 0 0 2.5141 -0.2359 -3.4712 H 0 0 0 0 0 0 -1.5510 5.8688 0.3350 O 0 5 0 0 0 0 1.4570 2.4034 0.5549 N 0 3 0 0 0 0 2.0678 2.0238 -0.1803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 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 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 44 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 44 45 1 0 0 0 M CHG 2 43 -1 44 1 M END > ZINC03923554 > 5_S_22_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > -34.4564 > 6.26655e-05 > 1 > 5_S_22_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > 5_S_22_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > ZINC03923554-1490 $$$$ ZINC03923554 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.6276 5.9036 -5.4334 C 0 0 0 0 0 0 4.5531 5.0060 -4.1888 C 0 0 0 0 0 0 5.9186 4.9541 -3.4831 C 0 0 0 0 0 0 3.4195 5.4787 -3.2478 C 0 0 0 0 0 0 3.1413 4.5840 -2.0159 C 0 0 1 0 0 0 4.0233 4.6074 -1.3747 H 0 0 0 0 0 0 1.9425 5.1128 -1.1962 C 0 0 1 0 0 0 1.0230 4.9969 -1.7729 H 0 0 0 0 0 0 1.7732 4.5294 0.2175 C 0 0 1 0 0 0 2.7698 4.4330 0.6496 H 0 0 0 0 0 0 1.0622 5.6466 0.9827 C 0 0 0 0 0 0 1.1457 6.8724 0.0556 C 0 0 1 0 0 0 1.4713 7.7612 0.5956 H 0 0 0 0 0 0 2.1448 6.4846 -0.8905 O 0 0 0 0 0 0 -0.2201 7.1799 -0.6044 C 0 0 0 0 0 0 -0.2867 7.1898 -1.8545 O 0 0 0 0 0 0 1.0790 3.2018 0.2898 C 0 0 0 0 0 0 -0.2100 2.8265 -0.0247 C 0 0 0 0 0 0 -0.3603 1.4492 0.1784 N 0 0 0 0 0 0 2.6901 1.9510 0.9451 H 0 0 0 0 0 0 0.8255 1.0492 0.6167 C 0 0 0 0 0 0 1.7132 2.0405 0.7008 N 0 0 0 0 0 0 2.8660 3.2197 -2.4616 N 0 0 0 0 0 0 3.4714 2.1082 -2.0333 C 0 0 0 0 0 0 4.3646 2.0987 -1.1877 O 0 0 0 0 0 0 2.9699 0.7988 -2.6227 C 0 0 0 0 0 0 4.8617 6.9343 -5.1643 H 0 0 0 0 0 0 5.3930 5.5569 -6.1279 H 0 0 0 0 0 0 3.6777 5.9114 -5.9692 H 0 0 0 0 0 0 4.3195 3.9996 -4.5372 H 0 0 0 0 0 0 6.1870 5.9256 -3.0667 H 0 0 0 0 0 0 5.9189 4.2306 -2.6673 H 0 0 0 0 0 0 6.7082 4.6567 -4.1732 H 0 0 0 0 0 0 2.4933 5.5748 -3.8172 H 0 0 0 0 0 0 3.6445 6.4900 -2.9050 H 0 0 0 0 0 0 0.0245 5.3898 1.2021 H 0 0 0 0 0 0 1.5462 5.8394 1.9386 H 0 0 0 0 0 0 -1.0256 3.4375 -0.3884 H 0 0 0 0 0 0 1.0543 0.0214 0.8575 H 0 0 0 0 0 0 2.0885 3.1221 -3.0959 H 0 0 0 0 0 0 1.9190 0.6515 -2.3714 H 0 0 0 0 0 0 3.0759 0.8026 -3.7072 H 0 0 0 0 0 0 3.5383 -0.0416 -2.2244 H 0 0 0 0 0 0 -1.1844 7.3818 0.1657 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC03923554 > 5_S_23_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > 2.794 > 4.64274e-05 > 1 > 5_S_23_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > 5_S_23_7_4_6 > 7_R_14_5_9_8 > 9_S_7_17_11_10 > 12_R_14_15_11_13 > ZINC03923554-1491 $$$$ ZINC03923558 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.3332 3.0494 -2.8425 C 0 0 0 0 0 0 1.8522 1.5999 -2.6486 C 0 0 0 0 0 0 2.5495 0.6803 -3.6625 C 0 0 0 0 0 0 2.0890 1.0801 -1.2106 C 0 0 0 0 0 0 1.4405 1.8593 -0.0301 C 0 0 1 0 0 0 1.7574 2.9040 -0.0667 H 0 0 0 0 0 0 -0.1148 1.8141 -0.0346 C 0 0 1 0 0 0 -0.4603 0.8074 -0.2775 H 0 0 0 0 0 0 -0.8227 2.2839 1.2617 C 0 0 1 0 0 0 -0.1808 3.0094 1.7653 H 0 0 0 0 0 0 -2.0575 3.0469 0.7667 C 0 0 0 0 0 0 -1.6235 3.6209 -0.5840 C 0 0 2 0 0 0 -1.2151 4.6289 -0.4980 H 0 0 0 0 0 0 -2.7273 3.5231 -1.6294 C 0 0 0 0 0 0 -2.7418 2.4824 -2.3321 O 0 0 0 0 0 0 -1.1495 1.1611 2.2197 C 0 0 0 0 0 0 -2.3778 0.6786 2.6226 C 0 0 0 0 0 0 -2.1100 -0.3442 3.5180 N 0 0 0 0 0 0 -2.7871 -0.9110 4.0104 H 0 0 0 0 0 0 -0.7850 -0.4420 3.6255 C 0 0 0 0 0 0 -0.1430 0.4359 2.8633 N 0 0 0 0 0 0 1.9648 1.3175 1.2186 N 0 0 0 0 0 0 3.1459 1.6361 1.7612 C 0 0 0 0 0 0 3.9471 2.3836 1.2073 O 0 0 0 0 0 0 3.4606 1.0398 3.1244 C 0 0 0 0 0 0 3.3992 3.1392 -2.6249 H 0 0 0 0 0 0 2.1877 3.3755 -3.8738 H 0 0 0 0 0 0 1.8136 3.7641 -2.2070 H 0 0 0 0 0 0 0.7923 1.5423 -2.8914 H 0 0 0 0 0 0 2.1953 -0.3480 -3.5777 H 0 0 0 0 0 0 2.3600 1.0027 -4.6874 H 0 0 0 0 0 0 3.6307 0.6692 -3.5164 H 0 0 0 0 0 0 3.1697 1.0517 -1.0560 H 0 0 0 0 0 0 1.7711 0.0372 -1.1552 H 0 0 0 0 0 0 -2.3879 3.8162 1.4654 H 0 0 0 0 0 0 -2.8995 2.3687 0.6144 H 0 0 0 0 0 0 -3.3878 0.9691 2.3631 H 0 0 0 0 0 0 -0.2864 -1.1590 4.2629 H 0 0 0 0 0 0 1.3252 0.7742 1.8038 H 0 0 0 0 0 0 3.5439 -0.0446 3.0545 H 0 0 0 0 0 0 4.4045 1.4323 3.5035 H 0 0 0 0 0 0 2.6756 1.2852 3.8399 H 0 0 0 0 0 0 -0.6231 2.6985 -1.0983 N 0 3 0 0 0 0 -1.2947 2.2246 -1.7283 H 0 0 0 0 0 0 0.0616 3.1625 -1.6687 H 0 0 0 0 0 0 -3.4860 4.4974 -1.7287 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 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 43 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 43 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 2 43 1 46 -1 M END > ZINC03923558 > 5_S_22_7_4_6 > 7_R_43_5_9_8 > 9_R_16_7_11_10 > 12_R_43_14_11_13 > -111.548 > 7.12683e-05 > 1 > 5_S_22_7_4_6 > 7_R_43_5_9_8 > 9_R_16_7_11_10 > 12_R_43_14_11_13 > 5_S_22_7_4_6 > 7_R_43_5_9_8 > 9_R_16_7_11_10 > 12_R_43_14_11_13 > ZINC03923558-1492 $$$$ ZINC03923558 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.4620 3.5848 -2.4736 C 0 0 0 0 0 0 2.0136 2.1371 -2.7400 C 0 0 0 0 0 0 2.8299 1.5417 -3.8974 C 0 0 0 0 0 0 2.1223 1.2219 -1.4925 C 0 0 0 0 0 0 1.5337 1.7101 -0.1359 C 0 0 1 0 0 0 1.9054 2.7185 0.0564 H 0 0 0 0 0 0 -0.0277 1.7135 -0.0458 C 0 0 1 0 0 0 -0.3896 0.6828 -0.0561 H 0 0 0 0 0 0 -0.6483 2.4600 1.1738 C 0 0 1 0 0 0 0.0898 3.1307 1.6125 H 0 0 0 0 0 0 -1.7566 3.3678 0.6204 C 0 0 0 0 0 0 -1.9246 2.9553 -0.8463 C 0 0 2 0 0 0 -2.1956 3.7903 -1.4937 H 0 0 0 0 0 0 -2.9128 1.8087 -1.0816 C 0 0 0 0 0 0 -3.8813 1.7053 -0.3131 O 0 0 0 0 0 0 -1.1599 1.5422 2.2558 C 0 0 0 0 0 0 -2.2665 0.7278 2.3332 C 0 0 0 0 0 0 -2.2628 0.1547 3.5781 N 0 0 0 0 0 0 -2.9812 -0.4769 3.9239 H 0 0 0 0 0 0 -1.1942 0.5672 4.2686 C 0 0 0 0 0 0 2.1301 0.8342 0.8793 N 0 0 0 0 0 0 2.4526 1.1400 2.1413 C 0 0 0 0 0 0 2.0597 2.1607 2.7009 O 0 0 0 0 0 0 3.2979 0.1283 2.8990 C 0 0 0 0 0 0 3.4852 3.6182 -2.0948 H 0 0 0 0 0 0 2.4452 4.1737 -3.3928 H 0 0 0 0 0 0 1.8263 4.1040 -1.7579 H 0 0 0 0 0 0 0.9905 2.1548 -3.1095 H 0 0 0 0 0 0 2.5055 0.5278 -4.1371 H 0 0 0 0 0 0 2.7222 2.1345 -4.8073 H 0 0 0 0 0 0 3.8947 1.4993 -3.6628 H 0 0 0 0 0 0 3.1905 1.0442 -1.3442 H 0 0 0 0 0 0 1.7061 0.2419 -1.7368 H 0 0 0 0 0 0 -1.4299 4.4078 0.6549 H 0 0 0 0 0 0 -2.6808 3.3344 1.2008 H 0 0 0 0 0 0 -3.0611 0.5332 1.6146 H 0 0 0 0 0 0 -0.9262 0.2840 5.2751 H 0 0 0 0 0 0 2.4903 -0.0511 0.5460 H 0 0 0 0 0 0 2.7670 -0.8174 3.0099 H 0 0 0 0 0 0 4.2357 -0.0580 2.3743 H 0 0 0 0 0 0 3.5429 0.5008 3.8945 H 0 0 0 0 0 0 -0.6526 2.3538 -1.2257 N 0 3 0 0 0 0 -1.0739 1.6206 -1.8211 H 0 0 0 0 0 0 -0.0692 2.9839 -1.7471 H 0 0 0 0 0 0 -2.5687 0.9697 -1.9459 O 0 5 0 0 0 0 -0.5239 1.4025 3.4646 N 0 3 0 0 0 0 0.3645 1.8581 3.6888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 46 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 46 47 1 0 0 0 M CHG 3 42 1 45 -1 46 1 M END > ZINC03923558 > 5_S_21_7_4_6 > 7_R_42_5_9_8 > 9_R_16_7_11_10 > 12_R_42_14_11_13 > -68.67 > 5.90424e-05 > 1 > 5_S_21_7_4_6 > 7_R_42_5_9_8 > 9_R_16_7_11_10 > 12_R_42_14_11_13 > 5_S_21_7_4_6 > 7_R_42_5_9_8 > 9_R_16_7_11_10 > 12_R_42_14_11_13 > ZINC03923558-1493 $$$$ ZINC03923558 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.4653 3.0629 -2.8870 C 0 0 0 0 0 0 1.7818 1.6864 -2.7991 C 0 0 0 0 0 0 2.2801 0.7839 -3.9380 C 0 0 0 0 0 0 2.0033 0.9909 -1.4348 C 0 0 0 0 0 0 1.5293 1.7245 -0.1520 C 0 0 1 0 0 0 2.0016 2.7085 -0.1306 H 0 0 0 0 0 0 -0.0171 1.9067 -0.0613 C 0 0 1 0 0 0 -0.5139 0.9841 -0.3671 H 0 0 0 0 0 0 -0.6182 2.3562 1.2892 C 0 0 1 0 0 0 0.0138 3.1521 1.6886 H 0 0 0 0 0 0 -1.9506 2.9883 0.8868 C 0 0 0 0 0 0 -1.6558 3.6192 -0.4837 C 0 0 2 0 0 0 -1.4781 4.6926 -0.4122 H 0 0 0 0 0 0 -2.7247 3.3153 -1.5327 C 0 0 0 0 0 0 -2.3632 2.6475 -2.5342 O 0 0 0 0 0 0 -0.7598 1.2911 2.3347 C 0 0 0 0 0 0 -0.8473 -0.0831 2.2425 C 0 0 0 0 0 0 -0.9224 -0.6380 3.5186 N 0 0 0 0 0 0 -0.8218 2.4812 4.1289 H 0 0 0 0 0 0 -0.9305 0.4060 4.3363 C 0 0 0 0 0 0 -0.8399 1.5708 3.6909 N 0 0 0 0 0 0 2.0467 0.9607 0.9838 N 0 0 0 0 0 0 2.5677 1.5026 2.0933 C 0 0 0 0 0 0 2.6400 2.7173 2.2613 O 0 0 0 0 0 0 3.0431 0.5429 3.1728 C 0 0 0 0 0 0 3.5418 2.9786 -2.7292 H 0 0 0 0 0 0 2.3193 3.5072 -3.8732 H 0 0 0 0 0 0 2.0831 3.7765 -2.1596 H 0 0 0 0 0 0 0.7147 1.8114 -2.9787 H 0 0 0 0 0 0 1.7749 -0.1830 -3.9303 H 0 0 0 0 0 0 2.0907 1.2355 -4.9130 H 0 0 0 0 0 0 3.3524 0.5973 -3.8652 H 0 0 0 0 0 0 3.0737 0.7946 -1.3402 H 0 0 0 0 0 0 1.5343 0.0054 -1.4680 H 0 0 0 0 0 0 -2.3134 3.7160 1.6132 H 0 0 0 0 0 0 -2.7201 2.2173 0.7951 H 0 0 0 0 0 0 -0.8396 -0.7168 1.3670 H 0 0 0 0 0 0 -0.9941 0.3194 5.4119 H 0 0 0 0 0 0 1.9987 -0.0476 0.9466 H 0 0 0 0 0 0 2.2130 -0.0662 3.5325 H 0 0 0 0 0 0 3.8225 -0.1148 2.7886 H 0 0 0 0 0 0 3.4504 1.0951 4.0201 H 0 0 0 0 0 0 -0.4749 2.9404 -1.0059 N 0 3 0 0 0 0 -0.9709 2.5470 -1.8272 H 0 0 0 0 0 0 0.2140 3.6060 -1.3033 H 0 0 0 0 0 0 -3.8626 3.7543 -1.3113 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 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 43 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 43 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 2 43 1 46 -1 M END > ZINC03923558 > 5_S_22_7_4_6 > 7_R_43_5_9_8 > 9_R_16_7_11_10 > 12_R_43_14_11_13 > -96.7068 > 9.65691e-05 > 1 > 5_S_22_7_4_6 > 7_R_43_5_9_8 > 9_R_16_7_11_10 > 12_R_43_14_11_13 > 5_S_22_7_4_6 > 7_R_43_5_9_8 > 9_R_16_7_11_10 > 12_R_43_14_11_13 > ZINC03923558-1494 $$$$ ZINC03923593 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.6305 -9.4041 1.4514 C 0 0 0 0 0 0 3.2548 -8.1513 2.0932 C 0 0 0 0 0 0 4.9054 -7.6351 0.2549 C 0 0 0 0 0 0 6.1634 -7.9982 1.0605 C 0 0 0 0 0 0 2.7160 -6.4503 0.3455 C 0 0 0 0 0 0 2.9074 -4.9451 0.5469 C 0 0 0 0 0 0 3.8461 -4.6117 1.2709 O 0 0 0 0 0 0 2.0693 -4.0590 -0.0394 N 0 0 0 0 0 0 0.9124 -4.4124 -0.8634 C 0 0 0 0 0 0 -0.3813 -4.0916 -0.1017 C 0 0 0 0 0 0 -0.3838 -2.7095 0.5545 C 0 0 0 0 0 0 -1.6005 -2.1268 1.0204 C 0 0 0 0 0 0 -1.5825 -0.8229 1.5610 C 0 0 0 0 0 0 -0.3791 -0.1067 1.6604 C 0 0 0 0 0 0 0.8313 -0.6878 1.2231 C 0 0 0 0 0 0 0.8401 -1.9936 0.6772 C 0 0 0 0 0 0 2.1579 -2.6139 0.2067 C 0 0 0 0 0 0 2.0231 0.0730 1.3440 N 0 0 0 0 0 0 2.8966 -0.3136 1.0321 H 0 0 0 0 0 0 2.0917 1.3114 1.8603 C 0 0 0 0 0 0 3.1617 1.9074 1.9479 O 0 0 0 0 0 0 0.7416 1.9508 2.3479 C 0 0 0 0 0 0 0.7023 3.0759 2.8369 O 0 0 0 0 0 0 -0.3649 1.2013 2.2054 N 0 0 0 0 0 0 -1.2274 1.6198 2.5146 H 0 0 0 0 0 0 -2.8952 -2.8362 0.9627 N 0 3 0 0 0 0 -3.8874 -2.1799 0.6711 O 0 0 0 0 0 0 -2.9174 -4.0326 1.2336 O 0 5 0 0 0 0 2.2141 -10.0560 2.2212 H 0 0 0 0 0 0 1.8168 -9.1589 0.7681 H 0 0 0 0 0 0 3.3647 -9.9964 0.9045 H 0 0 0 0 0 0 4.0509 -8.4482 2.7770 H 0 0 0 0 0 0 2.5114 -7.6586 2.7227 H 0 0 0 0 0 0 4.5966 -8.4770 -0.3664 H 0 0 0 0 0 0 5.1762 -6.8342 -0.4360 H 0 0 0 0 0 0 6.9922 -8.2262 0.3881 H 0 0 0 0 0 0 6.4874 -7.1753 1.6997 H 0 0 0 0 0 0 6.0180 -8.8799 1.6854 H 0 0 0 0 0 0 1.7213 -6.7147 0.7081 H 0 0 0 0 0 0 2.7552 -6.7039 -0.7151 H 0 0 0 0 0 0 0.9008 -5.4451 -1.2094 H 0 0 0 0 0 0 0.9492 -3.8062 -1.7710 H 0 0 0 0 0 0 -0.5356 -4.8384 0.6786 H 0 0 0 0 0 0 -1.2248 -4.1755 -0.7895 H 0 0 0 0 0 0 -2.5080 -0.3809 1.9037 H 0 0 0 0 0 0 2.9296 -2.3810 0.9424 H 0 0 0 0 0 0 2.4630 -2.1198 -0.7172 H 0 0 0 0 0 0 3.7759 -7.1661 1.1051 N 0 3 0 0 0 0 4.1590 -6.3880 1.6438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 48 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 48 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 48 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 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 45 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 48 49 1 0 0 0 M CHG 3 26 1 28 -1 48 1 M END > ZINC03923593 > 47.706 > 5.27403e-05 > 1 > ZINC03923593-1495 $$$$ ZINC03925303 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0734 1.5997 0.2462 C 0 0 0 0 0 0 -0.8149 1.7937 1.4440 O 0 0 0 0 0 0 -0.2451 1.3703 2.6272 C 0 0 0 0 0 0 -0.9110 1.5304 3.8629 C 0 0 0 0 0 0 -0.2074 1.0486 4.9980 C 0 0 0 0 0 0 1.0205 0.4564 4.9998 N 0 0 0 0 0 0 1.5072 0.3859 3.7692 C 0 0 0 0 0 0 0.9796 0.7849 2.6205 N 0 0 0 0 0 0 2.7353 -0.1785 3.6711 N 0 0 0 0 0 0 -1.0225 1.3194 6.0849 N 0 0 0 0 0 0 -2.1281 1.8738 5.5443 C 0 0 0 0 0 0 -2.1387 2.0636 4.2248 N 0 0 0 0 0 0 -0.7407 0.9858 7.5155 C 0 0 1 0 0 0 -0.5556 -0.0903 7.5164 H 0 0 0 0 0 0 0.4200 1.8293 8.0495 C 0 0 0 0 0 0 -0.3036 3.0675 8.5399 C 0 0 1 0 0 0 -0.5875 3.6849 7.6841 H 0 0 0 0 0 0 -1.5646 2.4368 9.1446 C 0 0 2 0 0 0 -1.3317 2.0286 10.1304 H 0 0 0 0 0 0 -1.8657 1.3527 8.2604 O 0 0 0 0 0 0 -2.7593 3.4030 9.2229 C 0 0 0 0 0 0 -3.7783 2.8598 10.0409 O 0 0 0 0 0 0 0.4768 3.8328 9.5150 N 0 0 0 0 0 0 1.3207 4.6117 9.0534 N 0 3 0 0 0 0 2.0242 5.3227 8.5123 N 0 5 0 0 0 0 0.1198 0.5413 0.0654 H 0 0 0 0 0 0 0.8770 2.1347 0.2761 H 0 0 0 0 0 0 -0.6439 1.9827 -0.5994 H 0 0 0 0 0 0 3.0673 -0.4239 2.7523 H 0 0 0 0 0 0 3.0966 -0.6726 4.4706 H 0 0 0 0 0 0 -2.9726 2.1606 6.1561 H 0 0 0 0 0 0 0.8818 1.2917 8.8795 H 0 0 0 0 0 0 1.1815 2.0235 7.2935 H 0 0 0 0 0 0 -2.4384 4.3463 9.6672 H 0 0 0 0 0 0 -3.1473 3.6283 8.2293 H 0 0 0 0 0 0 -4.5037 3.4645 10.0782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 24 25 2 0 0 0 M CHG 2 24 1 25 -1 M END > ZINC03925303 > 13_R_20_10_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > -37.2621 > 9.57148e-05 > 1 > 13_R_20_10_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > 13_R_20_10_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > ZINC03925303-1496 $$$$ ZINC03926053 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.9641 3.6080 6.8700 C 0 0 0 0 0 0 -2.6370 3.6777 5.3936 C 0 0 0 0 0 0 -2.5245 4.9205 4.7381 C 0 0 0 0 0 0 -2.2116 4.9255 3.3445 C 0 0 0 0 0 0 -2.0481 3.6739 2.7026 C 0 0 0 0 0 0 -2.1436 2.4973 3.4712 C 0 0 0 0 0 0 -2.4700 2.4952 4.7868 N 0 0 0 0 0 0 -1.7457 3.5685 1.2021 C 0 0 0 0 0 0 -1.7035 2.2627 0.6696 O 0 0 0 0 0 0 -0.2152 1.6371 0.4257 P 0 0 0 0 0 0 0.4054 2.4421 -0.6980 O 0 0 0 0 0 0 -2.0592 6.1807 2.5606 C 0 0 0 0 0 0 -2.2761 7.3585 3.0465 N 0 0 0 0 0 0 -2.0969 8.4277 2.2714 N 0 0 0 0 0 0 -0.8888 8.8249 1.7115 C 0 0 0 0 0 0 -0.6863 10.0995 1.6691 N 0 0 0 0 0 0 -1.8170 10.6238 2.2088 N 0 0 1 0 0 0 -2.6777 9.6261 2.6562 N 0 0 1 0 0 0 -3.9041 9.7591 1.8529 C 0 0 0 0 0 0 -2.7205 6.0700 5.4632 O 0 0 0 0 0 0 -2.1971 4.1291 7.4416 H 0 0 0 0 0 0 -3.9245 4.0853 7.0602 H 0 0 0 0 0 0 -3.0130 2.5762 7.2178 H 0 0 0 0 0 0 -2.0093 1.5243 3.0219 H 0 0 0 0 0 0 -0.8869 4.1941 0.9590 H 0 0 0 0 0 0 -2.5929 4.0649 0.7158 H 0 0 0 0 0 0 -1.7548 6.1016 1.5170 H 0 0 0 0 0 0 -0.1998 8.0585 1.3502 H 0 0 0 0 0 0 -1.6766 11.4191 2.8239 H 0 0 0 0 0 0 -4.6027 8.9603 2.1059 H 0 0 0 0 0 0 -4.3910 10.7115 2.0627 H 0 0 0 0 0 0 -3.6866 9.7031 0.7841 H 0 0 0 0 0 0 -2.5875 6.8280 4.9047 H 0 0 0 0 0 0 -0.4552 0.1900 0.0490 O 0 5 0 0 0 0 0.5174 1.7834 1.7438 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M CHG 2 34 -1 35 -1 M END > ZINC03926053 > 18_R_14_17_19 > -2.3071 > 7.97142e-05 > 1 > 17_S_18_16_29 > 18_R_14_17_19 > 17_S_18_16_29 > 18_R_14_17_19 > ZINC03926053-1497 $$$$ ZINC03926055 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 1.6824 -2.0572 -0.4648 C 0 0 0 0 0 0 1.4349 -0.5880 -0.1976 C 0 0 0 0 0 0 0.1228 -0.0739 -0.1633 C 0 0 0 0 0 0 -0.0494 1.3196 0.0896 C 0 0 0 0 0 0 1.1118 2.0996 0.3134 C 0 0 0 0 0 0 2.3734 1.4827 0.2135 C 0 0 0 0 0 0 2.5344 0.1546 -0.0044 N 0 0 0 0 0 0 1.0277 3.5958 0.6439 C 0 0 0 0 0 0 2.2523 4.2412 0.9138 O 0 0 0 0 0 0 2.8275 5.1958 -0.2787 P 0 0 0 0 0 0 1.8465 6.3438 -0.4125 O 0 0 0 0 0 0 -1.3859 1.9711 0.1196 C 0 0 0 0 0 0 -2.5063 1.3385 0.0444 N 0 0 0 0 0 0 -3.6232 2.1041 0.0521 N 0 0 0 0 0 0 -4.8718 1.6217 0.0022 C 0 0 0 0 0 0 -5.1451 0.4229 -0.0343 O 0 0 0 0 0 0 -5.9913 2.6527 -0.0043 C 0 0 0 0 0 0 -0.9312 -0.9287 -0.3732 O 0 0 0 0 0 0 1.2762 -2.3273 -1.4389 H 0 0 0 0 0 0 2.7474 -2.2890 -0.4577 H 0 0 0 0 0 0 1.1895 -2.6605 0.2964 H 0 0 0 0 0 0 3.2827 2.0473 0.3593 H 0 0 0 0 0 0 0.4036 4.0939 -0.0972 H 0 0 0 0 0 0 0.4449 3.6414 1.5707 H 0 0 0 0 0 0 -1.4178 3.0566 0.2078 H 0 0 0 0 0 0 -3.4612 3.1016 0.0800 H 0 0 0 0 0 0 -5.8970 3.3098 -0.8687 H 0 0 0 0 0 0 -6.9618 2.1588 -0.0531 H 0 0 0 0 0 0 -5.9578 3.2556 0.9030 H 0 0 0 0 0 0 -1.7570 -0.4561 -0.3267 H 0 0 0 0 0 0 4.1932 5.6435 0.1987 O 0 5 0 0 0 0 2.8963 4.3198 -1.5126 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M CHG 2 31 -1 32 -1 M END > ZINC03926055 > -32.3991 > 8.06523e-05 > 1 > ZINC03926055-1498 $$$$ ZINC03926059 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.5129 1.7330 3.0244 C 0 0 0 0 0 0 2.1435 1.7571 1.6490 C 0 0 0 0 0 0 1.4926 1.1536 0.5550 C 0 0 0 0 0 0 2.1247 1.2116 -0.7170 C 0 0 0 0 0 0 3.3633 1.8921 -0.8226 C 0 0 0 0 0 0 3.8978 2.4748 0.3373 C 0 0 0 0 0 0 3.3329 2.3819 1.5632 N 0 0 0 0 0 0 4.1110 2.0485 -2.1587 C 0 0 0 0 0 0 3.8396 3.2182 -2.9187 O 0 0 0 0 0 0 2.4604 3.3388 -3.8018 P 0 0 0 0 0 0 2.1073 1.9798 -4.3928 O 0 0 0 0 0 0 1.5404 0.5994 -1.9200 C 0 0 0 0 0 0 0.2818 0.5382 -2.1718 N 0 0 0 0 0 0 0.1399 0.3886 -3.5572 N 0 0 1 0 0 0 -1.3189 0.9334 -4.2699 S 0 0 0 0 0 0 -1.3344 0.5145 -5.6802 O 0 0 0 0 0 0 -2.4260 0.5119 -3.3938 O 0 0 0 0 0 0 -1.1825 2.7374 -4.1877 C 0 0 0 0 0 0 0.2764 0.5447 0.7297 O 0 0 0 0 0 0 1.3435 0.7032 3.3361 H 0 0 0 0 0 0 2.1456 2.2236 3.7634 H 0 0 0 0 0 0 0.5523 2.2465 2.9937 H 0 0 0 0 0 0 4.8337 3.0122 0.2942 H 0 0 0 0 0 0 5.1637 2.1405 -1.8731 H 0 0 0 0 0 0 4.1337 1.1275 -2.7401 H 0 0 0 0 0 0 2.2474 0.2309 -2.6642 H 0 0 0 0 0 0 0.9180 0.9525 -4.0071 H 0 0 0 0 0 0 -0.3124 3.0418 -4.7738 H 0 0 0 0 0 0 -2.0805 3.2125 -4.5562 H 0 0 0 0 0 0 -0.9600 3.0311 -3.1618 H 0 0 0 0 0 0 -0.1387 0.4601 -0.1265 H 0 0 0 0 0 0 1.3949 3.7826 -2.8278 O 0 5 0 0 0 0 2.7222 4.3697 -4.8730 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 2 32 -1 33 -1 M END > ZINC03926059 > -103.069 > 8.49817e-05 > 1 > 14_S_15_13_27 > 14_S_15_13_27 > ZINC03926059-1499 $$$$ ZINC03933249 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.2085 7.2769 -0.4372 C 0 0 0 0 0 0 -2.5244 5.9005 0.1785 C 0 0 0 0 0 0 -4.0351 5.6157 0.0574 C 0 0 0 0 0 0 -1.6614 4.7714 -0.4467 C 0 0 1 0 0 0 -1.8105 4.7490 -1.5276 H 0 0 0 0 0 0 -0.1673 4.8726 -0.1449 C 0 0 0 0 0 0 0.2957 5.2517 0.9263 O 0 0 0 0 0 0 0.5173 4.2474 -1.1069 O 0 0 0 0 0 0 1.7756 3.6535 -0.7983 C 0 0 2 0 0 0 2.3153 4.2284 -0.0430 H 0 0 0 0 0 0 2.6523 3.5366 -2.0560 C 0 0 2 0 0 0 2.0193 3.5294 -2.9465 H 0 0 0 0 0 0 3.2775 2.2686 -1.9252 O 0 0 0 0 0 0 2.3201 1.3979 -1.4266 C 0 0 2 0 0 0 1.6793 1.0749 -2.2538 H 0 0 0 0 0 0 1.5695 2.1967 -0.3204 C 0 0 1 0 0 0 2.1739 2.0128 1.0883 C 0 0 0 0 0 0 0.1895 1.8158 -0.2585 O 0 0 0 0 0 0 2.9804 0.1451 -0.9163 N 0 0 0 0 0 0 4.3576 -0.0278 -0.8770 C 0 0 0 0 0 0 4.9211 -1.1842 -0.4596 C 0 0 0 0 0 0 4.0171 -2.2401 -0.0615 C 0 0 0 0 0 0 2.7138 -2.0682 -0.1093 N 0 0 0 0 0 0 2.1310 -0.9113 -0.5342 C 0 0 0 0 0 0 0.9079 -0.7697 -0.5590 O 0 0 0 0 0 0 4.4698 -3.4232 0.3671 N 0 0 0 0 0 0 3.7303 4.6207 -2.1617 C 0 0 0 0 0 0 4.2769 4.5824 -3.4609 O 0 0 0 0 0 0 -2.4058 7.2961 -1.5101 H 0 0 0 0 0 0 -2.8160 8.0608 0.0184 H 0 0 0 0 0 0 -1.1668 7.5642 -0.2862 H 0 0 0 0 0 0 -2.2938 5.9716 1.2441 H 0 0 0 0 0 0 -4.3407 4.7214 0.6006 H 0 0 0 0 0 0 -4.6180 6.4399 0.4731 H 0 0 0 0 0 0 -4.3423 5.5029 -0.9838 H 0 0 0 0 0 0 2.0195 1.0099 1.4862 H 0 0 0 0 0 0 3.2490 2.1979 1.0806 H 0 0 0 0 0 0 1.7303 2.7084 1.8010 H 0 0 0 0 0 0 0.2294 0.8475 -0.2718 H 0 0 0 0 0 0 5.0205 0.7682 -1.1824 H 0 0 0 0 0 0 5.9974 -1.2796 -0.4400 H 0 0 0 0 0 0 5.4555 -3.6304 0.4127 H 0 0 0 0 0 0 3.7901 -4.1266 0.6178 H 0 0 0 0 0 0 3.2922 5.6084 -2.0093 H 0 0 0 0 0 0 4.5110 4.4898 -1.4106 H 0 0 0 0 0 0 4.7125 3.7500 -3.5861 H 0 0 0 0 0 0 -1.2653 2.7953 -0.1756 H 0 0 0 0 0 0 -1.9701 3.5047 1.1118 H 0 0 0 0 0 0 -2.0034 3.4501 0.1053 N 0 3 0 0 0 0 -2.9039 3.1329 -0.2127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 49 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 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 47 49 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03933249 > 4_S_49_6_2_5 > 9_R_8_16_11_10 > 11_R_13_9_27_12 > 14_R_13_19_16_15 > 16_R_18_14_9_17 > -40.142 > 0.000115344 > 1 > 4_S_49_6_2_5 > 9_R_8_16_11_10 > 11_R_13_9_27_12 > 14_R_13_19_16_15 > 16_R_18_14_9_17 > 4_S_49_6_2_5 > 9_R_8_16_11_10 > 11_R_13_9_27_12 > 14_R_13_19_16_15 > 16_R_18_14_9_17 > ZINC03933249-1500 $$$$ ZINC03935906 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 6.0377 -1.2408 -2.6475 C 0 0 0 0 0 0 4.6654 -1.6799 -2.1249 C 0 0 0 0 0 0 4.5362 -1.5008 -0.6082 C 0 0 0 0 0 0 3.2296 -1.8662 -0.2044 O 0 0 0 0 0 0 2.8184 -1.5527 1.0337 C 0 0 0 0 0 0 3.4818 -0.9368 1.8693 O 0 0 0 0 0 0 1.4055 -2.0401 1.3351 C 0 0 0 0 0 0 0.3290 -0.9326 1.2942 C 0 0 2 0 0 0 0.6882 -0.0691 1.8557 H 0 0 0 0 0 0 -0.9167 -1.4430 2.0184 C 0 0 0 0 0 0 -1.8492 -1.9100 1.3598 O 0 0 0 0 0 0 -0.8975 -1.3697 3.3584 N 0 0 0 0 0 0 0.0388 -0.5177 -0.0891 N 0 0 2 0 0 0 0.0188 1.1493 -0.4804 S 0 0 0 0 0 0 -0.5186 1.2570 -1.8446 O 0 0 0 0 0 0 -0.6058 1.8706 0.6360 O 0 0 0 0 0 0 1.7578 1.5766 -0.5221 C 0 0 0 0 0 0 2.4056 2.0059 0.6505 C 0 0 0 0 0 0 3.7767 2.3299 0.6146 C 0 0 0 0 0 0 4.5032 2.2403 -0.6010 C 0 0 0 0 0 0 3.8308 1.8326 -1.7719 C 0 0 0 0 0 0 2.4639 1.4933 -1.7359 C 0 0 0 0 0 0 5.8462 2.5194 -0.7223 O 0 0 0 0 0 0 6.5747 2.8056 0.4628 C 0 0 0 0 0 0 6.2252 -0.1901 -2.4218 H 0 0 0 0 0 0 6.8372 -1.8279 -2.1949 H 0 0 0 0 0 0 6.1014 -1.3663 -3.7284 H 0 0 0 0 0 0 4.4890 -2.7242 -2.3844 H 0 0 0 0 0 0 3.8866 -1.1027 -2.6243 H 0 0 0 0 0 0 4.7382 -0.4646 -0.3368 H 0 0 0 0 0 0 5.2653 -2.1206 -0.0849 H 0 0 0 0 0 0 1.4261 -2.4962 2.3262 H 0 0 0 0 0 0 1.1433 -2.8395 0.6424 H 0 0 0 0 0 0 -0.0865 -0.9191 3.7553 H 0 0 0 0 0 0 -0.8800 -0.9005 -0.3199 H 0 0 0 0 0 0 1.8486 2.0697 1.5743 H 0 0 0 0 0 0 4.2447 2.6364 1.5373 H 0 0 0 0 0 0 4.3738 1.7637 -2.7028 H 0 0 0 0 0 0 1.9505 1.1672 -2.6285 H 0 0 0 0 0 0 6.2213 3.7228 0.9355 H 0 0 0 0 0 0 6.5134 1.9833 1.1773 H 0 0 0 0 0 0 7.6261 2.9477 0.2136 H 0 0 0 0 0 0 -1.8147 -1.8733 4.2091 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M CHG 1 43 -1 M END > ZINC03935906 > 8_R_13_10_7_9 > -18.1448 > 6.27058e-05 > 1 > 8_R_13_10_7_9 > 13_R_14_8_35 > 8_R_13_10_7_9 > 13_R_14_8_35 > ZINC03935906-1501 $$$$ ZINC03935906 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 5.9087 -0.9397 -2.8185 C 0 0 0 0 0 0 4.5981 -1.5084 -2.2633 C 0 0 0 0 0 0 4.5840 -1.5466 -0.7314 C 0 0 0 0 0 0 3.3254 -2.0214 -0.2866 O 0 0 0 0 0 0 3.0228 -1.9417 1.0161 C 0 0 0 0 0 0 3.7456 -1.4670 1.8922 O 0 0 0 0 0 0 1.6246 -2.4585 1.3392 C 0 0 0 0 0 0 0.5851 -1.3219 1.4787 C 0 0 2 0 0 0 1.0567 -0.5499 2.0893 H 0 0 0 0 0 0 -0.6509 -1.7451 2.2801 C 0 0 0 0 0 0 -0.7843 -2.9093 2.6512 O 0 0 0 0 0 0 -1.5328 -0.7751 2.5599 N 0 0 0 0 0 0 -2.2242 -0.9231 3.7911 O 0 0 0 0 0 0 0.2479 -0.7333 0.1722 N 0 0 2 0 0 0 0.1016 0.9635 0.0236 S 0 0 0 0 0 0 -0.6410 1.2081 -1.2184 O 0 0 0 0 0 0 -0.3993 1.4587 1.3156 O 0 0 0 0 0 0 1.8054 1.4791 -0.1841 C 0 0 0 0 0 0 2.6084 1.7313 0.9438 C 0 0 0 0 0 0 3.9594 2.0951 0.7738 C 0 0 0 0 0 0 4.5104 2.2172 -0.5279 C 0 0 0 0 0 0 3.6846 1.9802 -1.6462 C 0 0 0 0 0 0 2.3365 1.6071 -1.4803 C 0 0 0 0 0 0 5.8214 2.5474 -0.7863 O 0 0 0 0 0 0 6.6979 2.7232 0.3174 C 0 0 0 0 0 0 6.0772 0.0785 -2.4651 H 0 0 0 0 0 0 6.7624 -1.5451 -2.5126 H 0 0 0 0 0 0 5.8921 -0.9144 -3.9084 H 0 0 0 0 0 0 4.4398 -2.5138 -2.6550 H 0 0 0 0 0 0 3.7637 -0.9034 -2.6193 H 0 0 0 0 0 0 4.7688 -0.5484 -0.3330 H 0 0 0 0 0 0 5.3747 -2.1979 -0.3567 H 0 0 0 0 0 0 1.6971 -3.0188 2.2723 H 0 0 0 0 0 0 1.3118 -3.1715 0.5766 H 0 0 0 0 0 0 -1.3120 0.2024 2.3774 H 0 0 0 0 0 0 -2.9259 -0.2917 3.7405 H 0 0 0 0 0 0 -0.5305 -1.2062 -0.2864 H 0 0 0 0 0 0 2.1908 1.6318 1.9346 H 0 0 0 0 0 0 4.5528 2.2670 1.6590 H 0 0 0 0 0 0 4.0961 2.0728 -2.6410 H 0 0 0 0 0 0 1.7100 1.4115 -2.3384 H 0 0 0 0 0 0 6.3826 3.5554 0.9481 H 0 0 0 0 0 0 6.7665 1.8169 0.9208 H 0 0 0 0 0 0 7.6985 2.9501 -0.0505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 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 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03935906 > 8_R_14_10_7_9 > -32.8046 > 8.31357e-05 > 1 > 8_R_14_10_7_9 > 14_R_15_8_37 > 8_R_14_10_7_9 > 14_R_15_8_37 > ZINC03935906-1502 $$$$ ZINC03937178 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.5656 2.9804 -4.5099 C 0 0 0 0 0 0 5.3502 3.2607 -3.3122 N 0 0 0 0 0 0 4.9997 4.1854 -2.4071 C 0 0 0 0 0 0 3.9891 4.8689 -2.5323 O 0 0 0 0 0 0 5.9136 4.3886 -1.1937 C 0 0 0 0 0 0 5.1315 5.1603 0.2739 S 0 3 1 0 0 0 4.5678 6.8075 -0.3234 C 0 0 0 0 0 0 5.6292 7.5755 -1.1336 C 0 0 0 0 0 0 5.1685 8.8881 -1.3780 O 0 0 0 0 0 0 3.6751 4.1754 0.6946 C 0 0 0 0 0 0 3.5005 2.8488 0.4594 C 0 0 0 0 0 0 2.2655 2.1516 0.8640 C 0 0 0 0 0 0 2.0079 0.7836 0.6098 C 0 0 0 0 0 0 0.7921 0.2056 1.0262 C 0 0 0 0 0 0 -0.1724 0.9850 1.6932 C 0 0 0 0 0 0 0.0741 2.3474 1.9457 C 0 0 0 0 0 0 1.2899 2.9245 1.5290 C 0 0 0 0 0 0 1.5499 4.2918 1.7808 N 0 0 0 0 0 0 0.8554 4.8135 2.2957 H 0 0 0 0 0 0 2.6765 4.9500 1.4548 C 0 0 0 0 0 0 2.8190 6.1033 1.8427 O 0 0 0 0 0 0 4.4331 2.0724 -0.1123 O 0 0 0 0 0 0 3.5573 2.6535 -4.2490 H 0 0 0 0 0 0 4.4811 3.8684 -5.1392 H 0 0 0 0 0 0 5.0346 2.1921 -5.0996 H 0 0 0 0 0 0 6.1878 2.7110 -3.1817 H 0 0 0 0 0 0 6.7552 5.0070 -1.5020 H 0 0 0 0 0 0 6.3520 3.4369 -0.8977 H 0 0 0 0 0 0 3.6489 6.7118 -0.9015 H 0 0 0 0 0 0 4.3219 7.4224 0.5412 H 0 0 0 0 0 0 6.5728 7.6283 -0.5885 H 0 0 0 0 0 0 5.8191 7.0961 -2.0941 H 0 0 0 0 0 0 5.7928 9.3722 -1.9039 H 0 0 0 0 0 0 2.7172 0.1539 0.0952 H 0 0 0 0 0 0 0.5943 -0.8399 0.8326 H 0 0 0 0 0 0 -1.1040 0.5367 2.0101 H 0 0 0 0 0 0 -0.6749 2.9355 2.4573 H 0 0 0 0 0 0 4.1033 1.1831 -0.0933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 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 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 38 1 0 0 0 M CHG 1 6 1 M END > ZINC03937178 > 6_R_10_5_7 > 2.48692 > 5.41175e-05 > 1 > 6_R_10_5_7 > 6_R_10_5_7 > ZINC03937178-1503 $$$$ ZINC03937178 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.2514 3.4942 -4.8853 C 0 0 0 0 0 0 5.1061 3.5763 -3.7055 N 0 0 0 0 0 0 4.7202 4.1562 -2.5607 C 0 0 0 0 0 0 3.6091 4.6613 -2.4287 O 0 0 0 0 0 0 5.7196 4.1754 -1.3990 C 0 0 0 0 0 0 5.1237 4.9748 0.1379 S 0 3 1 0 0 0 4.9021 6.7208 -0.3587 C 0 0 0 0 0 0 6.2276 7.4124 -0.7243 C 0 0 0 0 0 0 5.9738 8.7679 -1.0260 O 0 0 0 0 0 0 3.5849 4.1653 0.5818 C 0 0 0 0 0 0 3.5850 2.7731 0.8279 C 0 0 0 0 0 0 2.3724 2.1251 1.1576 C 0 0 0 0 0 0 2.3178 0.7304 1.3988 C 0 0 0 0 0 0 1.0935 0.1180 1.7261 C 0 0 0 0 0 0 -0.0786 0.8888 1.8134 C 0 0 0 0 0 0 -0.0232 2.2736 1.5706 C 0 0 0 0 0 0 1.1877 2.9089 1.2409 C 0 0 0 0 0 0 1.1997 4.2386 1.0169 N 0 0 0 0 0 0 1.3301 6.4366 0.5651 H 0 0 0 0 0 0 2.3481 4.8482 0.6943 C 0 0 0 0 0 0 2.2430 6.1861 0.5031 O 0 0 0 0 0 0 4.7572 2.0630 0.7517 O 0 0 0 0 0 0 3.3354 2.9421 -4.6667 H 0 0 0 0 0 0 3.9713 4.4894 -5.2355 H 0 0 0 0 0 0 4.7683 2.9830 -5.6981 H 0 0 0 0 0 0 6.0232 3.1593 -3.7820 H 0 0 0 0 0 0 6.6348 4.6662 -1.7256 H 0 0 0 0 0 0 5.9965 3.1466 -1.1748 H 0 0 0 0 0 0 4.1927 6.8029 -1.1820 H 0 0 0 0 0 0 4.4744 7.2605 0.4862 H 0 0 0 0 0 0 6.9338 7.3562 0.1058 H 0 0 0 0 0 0 6.6957 6.9493 -1.5925 H 0 0 0 0 0 0 6.7847 9.2289 -1.2014 H 0 0 0 0 0 0 3.1915 0.1013 1.3359 H 0 0 0 0 0 0 1.0467 -0.9485 1.9110 H 0 0 0 0 0 0 -1.0202 0.4189 2.0650 H 0 0 0 0 0 0 -0.9264 2.8627 1.6372 H 0 0 0 0 0 0 4.6664 1.1788 1.0824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 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 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 38 1 0 0 0 M CHG 1 6 1 M END > ZINC03937178 > 6_R_10_5_7 > -8.17689 > 9.1542e-05 > 1 > 6_R_10_5_7 > 6_R_10_5_7 > ZINC03937178-1504 $$$$ ZINC03937178 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.2514 3.4942 -4.8853 C 0 0 0 0 0 0 5.1061 3.5763 -3.7055 N 0 0 0 0 0 0 4.7202 4.1562 -2.5607 C 0 0 0 0 0 0 3.6091 4.6613 -2.4287 O 0 0 0 0 0 0 5.7196 4.1754 -1.3990 C 0 0 0 0 0 0 5.1237 4.9748 0.1379 S 0 3 1 0 0 0 4.9021 6.7208 -0.3587 C 0 0 0 0 0 0 6.2276 7.4124 -0.7243 C 0 0 0 0 0 0 5.9738 8.7679 -1.0260 O 0 0 0 0 0 0 3.5849 4.1653 0.5818 C 0 0 0 0 0 0 3.5850 2.7731 0.8279 C 0 0 0 0 0 0 2.3724 2.1251 1.1576 C 0 0 0 0 0 0 2.3178 0.7304 1.3988 C 0 0 0 0 0 0 1.0935 0.1180 1.7261 C 0 0 0 0 0 0 -0.0786 0.8888 1.8134 C 0 0 0 0 0 0 -0.0232 2.2736 1.5706 C 0 0 0 0 0 0 1.1877 2.9089 1.2409 C 0 0 0 0 0 0 1.1997 4.2386 1.0169 N 0 0 0 0 0 0 1.3301 6.4366 0.5651 H 0 0 0 0 0 0 2.3481 4.8482 0.6943 C 0 0 0 0 0 0 2.2430 6.1861 0.5031 O 0 0 0 0 0 0 4.7572 2.0630 0.7517 O 0 0 0 0 0 0 3.3354 2.9421 -4.6667 H 0 0 0 0 0 0 3.9713 4.4894 -5.2355 H 0 0 0 0 0 0 4.7683 2.9830 -5.6981 H 0 0 0 0 0 0 6.0232 3.1593 -3.7820 H 0 0 0 0 0 0 6.6348 4.6662 -1.7256 H 0 0 0 0 0 0 5.9965 3.1466 -1.1748 H 0 0 0 0 0 0 4.1927 6.8029 -1.1820 H 0 0 0 0 0 0 4.4744 7.2605 0.4862 H 0 0 0 0 0 0 6.9338 7.3562 0.1058 H 0 0 0 0 0 0 6.6957 6.9493 -1.5925 H 0 0 0 0 0 0 6.7847 9.2289 -1.2014 H 0 0 0 0 0 0 3.1915 0.1013 1.3359 H 0 0 0 0 0 0 1.0467 -0.9485 1.9110 H 0 0 0 0 0 0 -1.0202 0.4189 2.0650 H 0 0 0 0 0 0 -0.9264 2.8627 1.6372 H 0 0 0 0 0 0 4.6664 1.1788 1.0824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 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 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 38 1 0 0 0 M CHG 1 6 1 M END > ZINC03937178 > 6_R_10_5_7 > -8.17689 > 9.1542e-05 > 1 > 6_R_10_5_7 > 6_R_10_5_7 > ZINC03937178-1505 $$$$ ZINC03937728 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.6877 2.4548 -0.4361 C 0 0 0 0 0 0 -1.5801 3.8419 -0.1780 C 0 0 0 0 0 0 -0.3008 4.4358 -0.0445 C 0 0 0 0 0 0 0.7323 2.3141 -0.4164 C 0 0 0 0 0 0 -0.5176 1.6809 -0.5569 C 0 0 0 0 0 0 -0.6008 0.2536 -0.8222 C 0 0 0 0 0 0 -0.6686 -0.8778 -1.0327 N 0 0 0 0 0 0 -0.1066 5.7510 0.2024 N 0 0 0 0 0 0 -1.1416 6.7703 0.3922 C 0 0 0 0 0 0 -0.5803 8.2036 0.5832 C 0 0 0 0 0 0 -1.2282 10.6145 0.9336 C 0 0 0 0 0 0 -2.5068 11.3664 1.2834 C 0 0 0 0 0 0 -3.2002 10.8721 2.1639 O 0 0 0 0 0 0 -3.0284 12.3565 0.4456 N 0 0 0 0 0 0 -2.3813 12.8744 -0.7589 C 0 0 0 0 0 0 -3.8052 13.0917 -1.2846 C 0 0 0 0 0 0 -4.2822 12.0597 -0.2558 C 0 0 1 0 0 0 -5.1843 12.3289 0.2968 H 0 0 0 0 0 0 -4.2565 10.6517 -0.7039 C 0 0 0 0 0 0 -4.1513 9.5377 -1.0146 N 0 0 0 0 0 0 -2.6573 1.9844 -0.5413 H 0 0 0 0 0 0 -2.4948 4.4107 -0.0904 H 0 0 0 0 0 0 1.6752 1.7816 -0.4967 H 0 0 0 0 0 0 0.8567 6.0472 0.2924 H 0 0 0 0 0 0 -1.8067 6.7482 -0.4738 H 0 0 0 0 0 0 -1.7420 6.4867 1.2590 H 0 0 0 0 0 0 0.0857 8.2374 1.4481 H 0 0 0 0 0 0 0.0115 8.4911 -0.2884 H 0 0 0 0 0 0 -0.5344 10.7116 1.7705 H 0 0 0 0 0 0 -0.7202 10.9816 0.0444 H 0 0 0 0 0 0 -1.8213 13.7994 -0.6052 H 0 0 0 0 0 0 -1.8370 12.1557 -1.3728 H 0 0 0 0 0 0 -3.9565 12.7989 -2.3247 H 0 0 0 0 0 0 -4.1883 14.0967 -1.0937 H 0 0 0 0 0 0 0.7940 3.6499 -0.1688 N 0 3 0 0 0 0 1.7384 4.0349 -0.0801 H 0 0 0 0 0 0 -1.6579 9.2050 0.7745 N 0 3 0 0 0 0 -2.1940 9.0262 1.6199 H 0 0 0 0 0 0 -2.3314 9.1731 0.0125 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 8 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 35 2 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 3 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 2 35 1 37 1 M END > ZINC03937728 > 17_S_14_19_16_18 > 78.9454 > 6.8158e-05 > 1 > 17_S_14_19_16_18 > 17_S_14_19_16_18 > ZINC03937728-1506 $$$$ ZINC03937876 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 6.0105 3.3409 3.9494 C 0 0 0 0 0 0 5.0073 3.7591 2.9745 N 0 0 0 0 0 0 5.4846 4.7750 2.0393 C 0 0 0 0 0 0 3.7921 3.1596 2.8818 C 0 0 0 0 0 0 3.7564 1.7466 2.9484 C 0 0 0 0 0 0 2.5470 1.0363 2.8433 C 0 0 0 0 0 0 1.3368 1.7346 2.6755 C 0 0 0 0 0 0 1.3508 3.1432 2.6193 C 0 0 0 0 0 0 2.5615 3.8669 2.7206 C 0 0 0 0 0 0 2.4773 5.3246 2.6783 C 0 0 0 0 0 0 2.4062 6.4798 2.6395 N 0 0 0 0 0 0 0.1695 3.7837 2.4364 F 0 0 0 0 0 0 0.0134 0.9892 2.5641 C 0 0 0 0 0 0 0.0139 0.9839 0.0841 C 0 0 0 0 0 0 -0.5846 1.7106 -1.1270 C 0 0 1 0 0 0 -0.0500 1.4161 -2.0326 H 0 0 0 0 0 0 -2.0970 1.4112 -1.2787 C 0 0 2 0 0 0 -2.5425 2.0416 -2.0509 H 0 0 0 0 0 0 -2.8793 1.5519 0.0524 C 0 0 1 0 0 0 -3.8689 1.1051 -0.0675 H 0 0 0 0 0 0 -2.1530 0.8661 1.2444 C 0 0 2 0 0 0 -2.1305 -0.2050 1.0321 H 0 0 0 0 0 0 -2.9458 1.0249 2.5665 C 0 0 0 0 0 0 -2.7450 2.3101 3.1225 O 0 0 0 0 0 0 -3.0924 2.9202 0.3525 O 0 0 0 0 0 0 -2.2305 0.0734 -1.6986 O 0 0 0 0 0 0 -0.3337 3.0831 -0.9156 O 0 0 0 0 0 0 6.6951 2.6126 3.5126 H 0 0 0 0 0 0 6.5992 4.1937 4.2918 H 0 0 0 0 0 0 5.5467 2.8919 4.8291 H 0 0 0 0 0 0 4.9090 4.7703 1.1128 H 0 0 0 0 0 0 5.4122 5.7701 2.4817 H 0 0 0 0 0 0 6.5292 4.6030 1.7747 H 0 0 0 0 0 0 4.6754 1.1895 3.0685 H 0 0 0 0 0 0 2.5666 -0.0430 2.9008 H 0 0 0 0 0 0 -0.5325 1.2465 3.4701 H 0 0 0 0 0 0 0.1797 -0.0883 2.6021 H 0 0 0 0 0 0 -0.0101 -0.0967 -0.0688 H 0 0 0 0 0 0 1.0682 1.2531 0.1572 H 0 0 0 0 0 0 -4.0128 0.8640 2.4014 H 0 0 0 0 0 0 -2.6409 0.2749 3.2978 H 0 0 0 0 0 0 -3.1349 2.9615 2.5430 H 0 0 0 0 0 0 -3.6509 3.3115 -0.3095 H 0 0 0 0 0 0 -2.2421 0.0359 -2.6486 H 0 0 0 0 0 0 -0.4943 3.5753 -1.7121 H 0 0 0 0 0 0 -0.7348 1.3387 1.3210 N 0 3 1 0 0 0 -0.8186 2.3535 1.3198 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 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 46 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03937876 > 15_S_27_17_14_16 > 17_R_26_19_15_18 > 19_R_25_17_21_20 > 21_S_46_19_23_22 > 46_S_21_14_13_47 > 60.7317 > 0.000101713 > 1 > 15_S_27_17_14_16 > 17_R_26_19_15_18 > 19_R_25_17_21_20 > 21_S_46_19_23_22 > 46_S_21_14_13_47 > 15_S_27_17_14_16 > 17_R_26_19_15_18 > 19_R_25_17_21_20 > 21_S_46_19_23_22 > 46_S_21_14_13_47 > ZINC03937876-1507 $$$$ ZINC03937885 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0098 1.1821 -0.1349 C 0 0 0 0 0 0 1.1037 2.0440 -0.1419 C 0 0 0 0 0 0 2.4036 1.5280 0.0159 C 0 0 0 0 0 0 2.5917 0.1295 0.1617 C 0 0 0 0 0 0 1.4760 -0.7281 0.1821 C 0 0 0 0 0 0 0.1729 -0.2082 0.0254 C 0 0 0 0 0 0 -1.0303 -1.1337 0.0235 C 0 0 0 0 0 0 -0.6447 -1.9678 -2.2731 C 0 0 0 0 0 0 -1.1122 -1.8275 -3.7270 C 0 0 1 0 0 0 -0.4147 -2.3495 -4.3854 H 0 0 0 0 0 0 -2.5435 -2.3829 -3.9176 C 0 0 2 0 0 0 -2.9144 -2.1642 -4.9210 H 0 0 0 0 0 0 -3.5356 -1.8601 -2.8492 C 0 0 1 0 0 0 -4.4485 -2.4584 -2.8930 H 0 0 0 0 0 0 -2.9568 -1.9316 -1.4059 C 0 0 2 0 0 0 -2.8363 -2.9896 -1.1625 H 0 0 0 0 0 0 -3.9529 -1.3491 -0.3711 C 0 0 0 0 0 0 -3.8784 0.0656 -0.3628 O 0 0 0 0 0 0 -3.9238 -0.5295 -3.1492 O 0 0 0 0 0 0 -2.4890 -3.7843 -3.7858 O 0 0 0 0 0 0 -1.0382 -0.4521 -4.0362 O 0 0 0 0 0 0 3.8470 -0.4164 0.2927 O 0 0 0 0 0 0 4.9141 0.4596 -0.0612 C 0 0 0 0 0 0 4.6718 1.8489 0.5502 C 0 0 0 0 0 0 3.4695 2.3963 0.0191 O 0 0 0 0 0 0 -1.0004 1.6036 -0.2428 H 0 0 0 0 0 0 0.9656 3.1101 -0.2553 H 0 0 0 0 0 0 1.6418 -1.7877 0.3131 H 0 0 0 0 0 0 -0.7608 -2.1066 0.4381 H 0 0 0 0 0 0 -1.7334 -0.6915 0.7272 H 0 0 0 0 0 0 0.3542 -1.5372 -2.1991 H 0 0 0 0 0 0 -0.5413 -3.0210 -2.0056 H 0 0 0 0 0 0 -4.9753 -1.6598 -0.5946 H 0 0 0 0 0 0 -3.7429 -1.7228 0.6322 H 0 0 0 0 0 0 -4.2634 0.3896 -1.1746 H 0 0 0 0 0 0 -4.3839 -0.5121 -3.9805 H 0 0 0 0 0 0 -2.3129 -4.1792 -4.6324 H 0 0 0 0 0 0 -1.0411 -0.3275 -4.9779 H 0 0 0 0 0 0 4.9946 0.5245 -1.1472 H 0 0 0 0 0 0 5.8513 0.0417 0.3069 H 0 0 0 0 0 0 5.4996 2.5181 0.3149 H 0 0 0 0 0 0 4.6041 1.7887 1.6375 H 0 0 0 0 0 0 -1.5993 -1.3019 -1.3449 N 0 3 1 0 0 0 -1.7439 -0.3696 -1.7185 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 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 43 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03937885 > 9_S_21_11_8_10 > 11_R_20_13_9_12 > 13_R_19_11_15_14 > 15_S_43_13_17_16 > 43_S_15_8_7_44 > 41.8141 > 8.70816e-05 > 1 > 9_S_21_11_8_10 > 11_R_20_13_9_12 > 13_R_19_11_15_14 > 15_S_43_13_17_16 > 43_S_15_8_7_44 > 9_S_21_11_8_10 > 11_R_20_13_9_12 > 13_R_19_11_15_14 > 15_S_43_13_17_16 > 43_S_15_8_7_44 > ZINC03937885-1508 $$$$ ZINC03938307 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.7408 0.4435 2.5802 C 0 0 0 0 0 0 -0.0099 1.7830 2.5656 C 0 0 0 0 0 0 -0.8468 2.0191 1.2878 C 0 0 2 0 0 0 -0.1526 1.9275 0.4505 H 0 0 0 0 0 0 -1.3732 3.4690 1.2610 C 0 0 0 0 0 0 -1.9733 0.9672 1.0534 C 0 0 1 0 0 0 -1.5023 -0.0164 1.0245 H 0 0 0 0 0 0 -3.0864 0.8923 2.1118 C 0 0 0 0 0 0 -4.1971 1.4112 1.9758 O 0 0 0 0 0 0 -2.6891 0.1992 3.1864 O 0 0 0 0 0 0 -3.5915 0.0208 4.2627 C 0 0 0 0 0 0 -2.5870 1.1617 -0.2525 N 0 0 0 0 0 0 -2.1474 0.6487 -1.4047 C 0 0 0 0 0 0 -1.0974 0.0114 -1.4806 O 0 0 0 0 0 0 -2.9972 0.9307 -2.6551 C 0 0 2 0 0 0 -2.7040 1.8934 -3.0773 H 0 0 0 0 0 0 -4.5184 0.8780 -2.4390 C 0 0 2 0 0 0 -4.7717 0.0497 -1.7757 H 0 0 0 0 0 0 -5.0337 0.6200 -3.8473 C 0 0 0 0 0 0 -3.8450 -0.0943 -4.5217 C 0 0 1 0 0 0 -3.5556 0.4261 -5.4354 H 0 0 0 0 0 0 -2.7745 -0.0766 -3.6359 O 0 0 0 0 0 0 -4.1016 -1.5338 -4.9266 N 0 0 0 0 0 0 -3.6467 -1.9845 -6.1583 C 0 0 0 0 0 0 -3.7722 -3.2696 -6.5563 C 0 0 0 0 0 0 -4.3896 -4.1765 -5.6190 C 0 0 0 0 0 0 -4.7914 -3.7588 -4.4416 N 0 0 0 0 0 0 -4.6575 -2.4651 -4.0172 C 0 0 0 0 0 0 -5.0273 -2.1424 -2.8930 O 0 0 0 0 0 0 -4.5690 -5.4702 -5.9092 N 0 0 0 0 0 0 -5.0600 2.0829 -1.9144 O 0 0 0 0 0 0 1.3867 0.3721 3.4555 H 0 0 0 0 0 0 0.0568 -0.4045 2.6130 H 0 0 0 0 0 0 1.3693 0.3325 1.6958 H 0 0 0 0 0 0 -0.6339 1.8659 3.4558 H 0 0 0 0 0 0 0.7303 2.5795 2.6526 H 0 0 0 0 0 0 -0.5560 4.1851 1.3510 H 0 0 0 0 0 0 -1.8896 3.6922 0.3271 H 0 0 0 0 0 0 -2.0696 3.6599 2.0780 H 0 0 0 0 0 0 -3.1175 -0.5618 5.0524 H 0 0 0 0 0 0 -3.8923 0.9823 4.6810 H 0 0 0 0 0 0 -4.4857 -0.5115 3.9355 H 0 0 0 0 0 0 -3.4691 1.6609 -0.2613 H 0 0 0 0 0 0 -5.9543 0.0377 -3.8841 H 0 0 0 0 0 0 -5.2042 1.5569 -4.3788 H 0 0 0 0 0 0 -3.1690 -1.2971 -6.8404 H 0 0 0 0 0 0 -3.4142 -3.5671 -7.5310 H 0 0 0 0 0 0 -4.9911 -6.0465 -5.1961 H 0 0 0 0 0 0 -4.2593 -5.8676 -6.7807 H 0 0 0 0 0 0 -5.9696 1.9306 -1.6960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 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 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03938307 > 3_S_6_2_5_4 > 6_S_12_8_3_7 > 15_S_22_13_17_16 > 17_S_31_15_19_18 > 20_R_22_23_19_21 > -7.84735 > 8.46721e-05 > 1 > 3_S_6_2_5_4 > 6_S_12_8_3_7 > 15_S_22_13_17_16 > 17_S_31_15_19_18 > 20_R_22_23_19_21 > 3_S_6_2_5_4 > 6_S_12_8_3_7 > 15_S_22_13_17_16 > 17_S_31_15_19_18 > 20_R_22_23_19_21 > ZINC03938307-1509 $$$$ ZINC03938308 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.5539 -6.5957 -3.8372 C 0 0 0 0 0 0 0.5372 -5.4465 -3.7681 C 0 0 0 0 0 0 0.6748 -4.5534 -2.5150 C 0 0 2 0 0 0 1.7294 -4.2877 -2.4329 H 0 0 0 0 0 0 0.2931 -5.3169 -1.2280 C 0 0 0 0 0 0 -0.0914 -3.2077 -2.6733 C 0 0 1 0 0 0 0.2000 -2.7308 -3.6105 H 0 0 0 0 0 0 -1.6407 -3.2306 -2.6457 C 0 0 0 0 0 0 -2.2045 -2.5313 -1.7566 O 0 0 0 0 0 0 0.2226 -2.3148 -1.5831 N 0 0 0 0 0 0 1.0886 -1.3108 -1.5329 C 0 0 0 0 0 0 2.0990 -1.2390 -2.2340 O 0 0 0 0 0 0 0.7152 -0.2360 -0.5032 C 0 0 2 0 0 0 0.7333 -0.6738 0.4965 H 0 0 0 0 0 0 -0.6462 0.4398 -0.7711 C 0 0 2 0 0 0 -0.7845 0.6095 -1.8414 H 0 0 0 0 0 0 -0.4969 1.7714 -0.0479 C 0 0 0 0 0 0 1.0307 1.9329 0.0801 C 0 0 1 0 0 0 1.3195 1.9349 1.1312 H 0 0 0 0 0 0 1.6380 0.8466 -0.5334 O 0 0 0 0 0 0 1.6076 3.2036 -0.5149 N 0 0 0 0 0 0 2.5536 3.9232 0.1997 C 0 0 0 0 0 0 3.1639 5.0197 -0.3005 C 0 0 0 0 0 0 2.7988 5.4027 -1.6429 C 0 0 0 0 0 0 1.9267 4.7054 -2.3310 N 0 0 0 0 0 0 1.3117 3.5817 -1.8459 C 0 0 0 0 0 0 0.5271 2.9533 -2.5477 O 0 0 0 0 0 0 3.3366 6.4735 -2.2385 N 0 0 0 0 0 0 -1.7647 -0.2618 -0.2335 O 0 0 0 0 0 0 1.4057 -7.3115 -3.0296 H 0 0 0 0 0 0 1.4530 -7.1381 -4.7771 H 0 0 0 0 0 0 2.5755 -6.2204 -3.7768 H 0 0 0 0 0 0 -0.4764 -5.8462 -3.8283 H 0 0 0 0 0 0 0.6598 -4.8274 -4.6576 H 0 0 0 0 0 0 -0.7437 -5.6538 -1.2663 H 0 0 0 0 0 0 0.9234 -6.1910 -1.0747 H 0 0 0 0 0 0 0.3999 -4.6863 -0.3458 H 0 0 0 0 0 0 -0.6523 -2.2184 -1.0637 H 0 0 0 0 0 0 -0.9759 2.5963 -0.5732 H 0 0 0 0 0 0 -0.9177 1.7289 0.9570 H 0 0 0 0 0 0 2.8271 3.6093 1.1958 H 0 0 0 0 0 0 3.8843 5.5536 0.3008 H 0 0 0 0 0 0 3.0433 6.6569 -3.1867 H 0 0 0 0 0 0 4.0414 7.0338 -1.7906 H 0 0 0 0 0 0 -2.0171 -0.9842 -0.8288 H 0 0 0 0 0 0 -2.2367 -3.9135 -3.5012 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 10 11 1 0 0 0 10 38 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 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M CHG 1 46 -1 M END > ZINC03938308 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > 13_S_20_11_15_14 > 15_S_29_13_17_16 > 18_R_20_21_17_19 > -16.584 > 4.21689e-05 > 1 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > 13_S_20_11_15_14 > 15_S_29_13_17_16 > 18_R_20_21_17_19 > 3_S_6_2_5_4 > 6_S_10_8_3_7 > 13_S_20_11_15_14 > 15_S_29_13_17_16 > 18_R_20_21_17_19 > ZINC03938308-1510 $$$$ ZINC03939382 3D Structure written by MMmdl. 35 34 0 0 1 0 999 V2000 -1.3634 5.3782 -4.8079 C 0 0 0 0 0 0 -1.2929 3.8520 -4.9347 C 0 0 0 0 0 0 -0.8554 3.1779 -3.6257 C 0 0 0 0 0 0 -0.7833 1.6432 -3.7378 C 0 0 0 0 0 0 -0.3771 1.0349 -2.4774 N 0 0 0 0 0 0 -1.1763 0.7952 -1.4119 C 0 0 0 0 0 0 -2.4027 0.7766 -1.5406 O 0 0 0 0 0 0 -0.5738 0.4245 -0.0437 C 0 0 0 0 0 0 -0.6913 1.5444 1.0266 C 0 0 1 0 0 0 -1.7518 1.7344 1.1946 H 0 0 0 0 0 0 -0.0478 1.0806 2.3668 C 0 0 0 0 0 0 -0.5159 1.8344 3.6381 C 0 0 0 0 0 0 -0.1417 1.1279 4.9524 C 0 0 0 0 0 0 0.5927 0.1136 4.9137 O 0 0 0 0 0 0 -0.0673 2.8499 0.4966 C 0 0 0 0 0 0 1.0203 2.7455 -0.1186 O 0 0 0 0 0 0 0.9984 1.2707 -2.2206 O 0 0 0 0 0 0 -1.6782 5.8379 -5.7443 H 0 0 0 0 0 0 -2.0729 5.6724 -4.0333 H 0 0 0 0 0 0 -0.3917 5.7934 -4.5381 H 0 0 0 0 0 0 -0.5972 3.5859 -5.7309 H 0 0 0 0 0 0 -2.2699 3.4685 -5.2303 H 0 0 0 0 0 0 -1.5456 3.4471 -2.8234 H 0 0 0 0 0 0 0.1171 3.5658 -3.3172 H 0 0 0 0 0 0 -0.0737 1.3529 -4.5125 H 0 0 0 0 0 0 -1.7526 1.2415 -4.0359 H 0 0 0 0 0 0 -1.1137 -0.4519 0.3108 H 0 0 0 0 0 0 0.4630 0.1030 -0.1355 H 0 0 0 0 0 0 -0.2672 0.0218 2.5046 H 0 0 0 0 0 0 1.0390 1.1447 2.2979 H 0 0 0 0 0 0 -0.1043 2.8430 3.6503 H 0 0 0 0 0 0 -1.5998 1.9392 3.6266 H 0 0 0 0 0 0 0.9960 1.8075 -1.4029 H 0 0 0 0 0 0 -0.6188 1.6104 6.0044 O 0 5 0 0 0 0 -0.7391 3.8995 0.5703 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 33 1 0 0 0 M CHG 2 34 -1 35 -1 M END > ZINC03939382 > 9_R_15_8_11_10 > 19.938 > 5.07612e-05 > 1 > 9_R_15_8_11_10 > 9_R_15_8_11_10 > ZINC03939382-1511 $$$$ ZINC03939386 3D Structure written by MMmdl. 32 31 0 0 1 0 999 V2000 -6.8710 -0.0477 -2.4331 C 0 0 0 0 0 0 -5.6649 -0.5217 -1.6112 C 0 0 0 0 0 0 -4.5077 0.4973 -1.6098 C 0 0 0 0 0 0 -3.2945 0.0642 -0.7660 C 0 0 0 0 0 0 -3.2465 -1.0877 -0.3284 O 0 0 0 0 0 0 -2.3510 0.9862 -0.4891 N 0 0 0 0 0 0 -1.0830 0.8070 0.2342 C 0 0 0 0 0 0 -0.8957 1.7015 1.4945 C 0 0 1 0 0 0 -1.6614 1.4095 2.2130 H 0 0 0 0 0 0 0.5014 1.4371 2.1298 C 0 0 0 0 0 0 0.6469 1.7889 3.6327 C 0 0 0 0 0 0 1.9072 1.1951 4.2841 C 0 0 0 0 0 0 2.7720 0.6559 3.5554 O 0 0 0 0 0 0 -1.1164 3.1967 1.1895 C 0 0 0 0 0 0 -0.7732 3.6065 0.0538 O 0 0 0 0 0 0 -2.2991 2.0887 -1.3838 O 0 0 0 0 0 0 -7.2704 0.8866 -2.0373 H 0 0 0 0 0 0 -6.5946 0.1197 -3.4743 H 0 0 0 0 0 0 -7.6704 -0.7883 -2.4128 H 0 0 0 0 0 0 -5.3094 -1.4751 -2.0045 H 0 0 0 0 0 0 -5.9777 -0.7135 -0.5836 H 0 0 0 0 0 0 -4.8620 1.4539 -1.2236 H 0 0 0 0 0 0 -4.1646 0.6744 -2.6290 H 0 0 0 0 0 0 -0.9872 -0.2370 0.5335 H 0 0 0 0 0 0 -0.2584 0.9868 -0.4570 H 0 0 0 0 0 0 0.7402 0.3800 2.0118 H 0 0 0 0 0 0 1.2687 1.9703 1.5668 H 0 0 0 0 0 0 0.6554 2.8701 3.7678 H 0 0 0 0 0 0 -0.2118 1.4117 4.1861 H 0 0 0 0 0 0 -1.7235 2.7179 -0.9121 H 0 0 0 0 0 0 1.9859 1.2726 5.5309 O 0 5 0 0 0 0 -1.7305 3.8855 2.0313 O 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 16 30 1 0 0 0 M CHG 2 31 -1 32 -1 M END > ZINC03939386 > 8_R_14_7_10_9 > 25.6967 > 3.49973e-05 > 1 > 8_R_14_7_10_9 > 8_R_14_7_10_9 > ZINC03939386-1512 $$$$ ZINC03941204 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 -2.3645 3.9582 -4.2055 C 0 0 0 0 0 0 -2.8835 2.5099 -4.1518 C 0 0 0 0 0 0 -1.8233 1.4183 -3.8517 C 0 0 0 0 0 0 -0.6746 1.3732 -4.8907 C 0 0 0 0 0 0 -1.1309 1.0141 -6.3135 C 0 0 0 0 0 0 -1.2728 1.5442 -2.4090 C 0 0 0 0 0 0 -0.2308 2.1743 -2.2190 O 0 0 0 0 0 0 -1.9264 0.9644 -1.3712 N 0 0 0 0 0 0 -1.3936 1.0742 0.0135 C 0 0 1 0 0 0 -0.9849 2.0804 0.1393 H 0 0 0 0 0 0 -2.5119 0.8604 1.0794 C 0 0 2 0 0 0 -2.5786 -0.2106 1.2939 H 0 0 0 0 0 0 -3.8645 1.2876 0.5343 C 0 0 0 0 0 0 -4.0758 0.4376 -0.6848 C 0 0 0 0 0 0 -3.1346 0.3267 -1.5663 N 0 0 0 0 0 0 -5.3916 -0.3693 -0.7973 C 0 0 0 0 0 0 -5.9685 -0.5712 0.2942 O 0 0 0 0 0 0 -0.3134 0.1028 0.1969 N 0 0 0 0 0 0 0.5071 0.0192 1.2480 C 0 0 0 0 0 0 0.3268 0.6893 2.2659 O 0 0 0 0 0 0 1.6658 -0.9611 1.1562 C 0 0 0 0 0 0 -3.1870 4.6524 -4.3791 H 0 0 0 0 0 0 -1.8784 4.2512 -3.2752 H 0 0 0 0 0 0 -1.6494 4.0968 -5.0163 H 0 0 0 0 0 0 -3.3848 2.2762 -5.0910 H 0 0 0 0 0 0 -3.6720 2.4510 -3.3997 H 0 0 0 0 0 0 -2.3234 0.4520 -3.9315 H 0 0 0 0 0 0 -0.1400 2.3234 -4.9098 H 0 0 0 0 0 0 0.0610 0.6325 -4.5735 H 0 0 0 0 0 0 -1.6698 0.0662 -6.3296 H 0 0 0 0 0 0 -1.7855 1.7793 -6.7308 H 0 0 0 0 0 0 -0.2749 0.9194 -6.9819 H 0 0 0 0 0 0 -3.8829 2.3399 0.2508 H 0 0 0 0 0 0 -4.6504 1.1463 1.2765 H 0 0 0 0 0 0 -2.8271 1.1574 3.0811 H 0 0 0 0 0 0 -1.2341 1.2095 2.5907 H 0 0 0 0 0 0 -0.1129 -0.4803 -0.6053 H 0 0 0 0 0 0 1.3004 -1.9802 1.0264 H 0 0 0 0 0 0 2.3122 -0.7126 0.3138 H 0 0 0 0 0 0 2.2686 -0.9297 2.0645 H 0 0 0 0 0 0 -5.7200 -0.7632 -1.9332 O 0 5 0 0 0 0 -2.1946 1.4927 2.3705 N 0 3 0 0 0 0 -2.2307 2.4963 2.2963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 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 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 42 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 35 42 1 0 0 0 36 42 1 0 0 0 42 43 1 0 0 0 M CHG 2 41 -1 42 1 M END > ZINC03941204 > 9_S_8_18_11_10 > 11_S_42_9_13_12 > -60.7564 > 7.53938e-05 > 1 > 9_S_8_18_11_10 > 11_S_42_9_13_12 > 9_S_8_18_11_10 > 11_S_42_9_13_12 > ZINC03941204-1513 $$$$ ZINC03941359 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.3144 3.5926 3.8843 C 0 0 0 0 0 0 2.2447 3.6953 2.3533 C 0 0 0 0 0 0 3.6593 3.6357 1.7522 C 0 0 0 0 0 0 1.3113 2.6012 1.7820 C 0 0 0 0 0 0 1.0302 2.6509 0.2571 C 0 0 2 0 0 0 1.9598 2.6409 -0.3117 H 0 0 0 0 0 0 0.2494 3.9124 -0.1363 C 0 0 0 0 0 0 -0.9784 3.8776 -0.1967 O 0 0 0 0 0 0 0.9603 5.0120 -0.3962 N 0 0 0 0 0 0 0.3908 6.3081 -0.7439 C 0 0 2 0 0 0 -0.3662 6.1773 -1.5210 H 0 0 0 0 0 0 1.4797 7.2947 -1.1709 C 0 0 0 0 0 0 1.3915 8.4310 -0.1526 C 0 0 0 0 0 0 0.7581 7.8301 0.9672 O 0 0 0 0 0 0 -0.2349 6.9900 0.4842 C 0 0 1 0 0 0 -0.5426 6.2841 1.2590 H 0 0 0 0 0 0 -1.3807 7.7153 0.1083 O 0 0 0 0 0 0 0.2604 1.4742 -0.1180 N 0 0 0 0 0 0 0.6311 0.1838 -0.2893 C 0 0 0 0 0 0 1.9942 -0.1644 -0.1251 C 0 0 0 0 0 0 2.4323 -1.4912 -0.2794 C 0 0 0 0 0 0 1.5103 -2.4989 -0.6009 C 0 0 0 0 0 0 0.1532 -2.1712 -0.7676 C 0 0 0 0 0 0 -0.3112 -0.8408 -0.6210 C 0 0 0 0 0 0 -1.7612 -0.5879 -0.8122 N 0 3 0 0 0 0 -2.5328 -1.5275 -0.6375 O 0 0 0 0 0 0 -2.1363 0.5282 -1.1586 O 0 5 0 0 0 0 2.7349 2.6378 4.2022 H 0 0 0 0 0 0 2.9333 4.3850 4.3065 H 0 0 0 0 0 0 1.3236 3.6830 4.3312 H 0 0 0 0 0 0 1.8221 4.6759 2.1322 H 0 0 0 0 0 0 4.3065 4.3903 2.2009 H 0 0 0 0 0 0 4.1215 2.6627 1.9232 H 0 0 0 0 0 0 3.6563 3.8186 0.6785 H 0 0 0 0 0 0 0.3541 2.6517 2.3051 H 0 0 0 0 0 0 1.7273 1.6290 2.0466 H 0 0 0 0 0 0 1.9581 4.9577 -0.2791 H 0 0 0 0 0 0 2.4708 6.8415 -1.1418 H 0 0 0 0 0 0 1.3172 7.6645 -2.1838 H 0 0 0 0 0 0 0.7729 9.2463 -0.5319 H 0 0 0 0 0 0 2.3677 8.8389 0.1100 H 0 0 0 0 0 0 -1.7982 8.0129 0.9017 H 0 0 0 0 0 0 -0.6962 1.7379 -0.3680 H 0 0 0 0 0 0 2.7308 0.5826 0.1276 H 0 0 0 0 0 0 3.4770 -1.7338 -0.1477 H 0 0 0 0 0 0 1.8411 -3.5213 -0.7189 H 0 0 0 0 0 0 -0.5460 -2.9566 -1.0161 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 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 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 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03941359 > 5_R_18_7_4_6 > 10_R_9_15_12_11 > 15_R_14_17_10_16 > 14.015 > 9.57646e-05 > 1 > 5_R_18_7_4_6 > 10_R_9_15_12_11 > 15_R_14_17_10_16 > 5_R_18_7_4_6 > 10_R_9_15_12_11 > 15_R_14_17_10_16 > ZINC03941359-1514 $$$$ ZINC03941367 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 4.4813 2.0563 2.0470 C 0 0 0 0 0 0 3.9056 0.7822 2.7008 C 0 0 1 0 0 0 4.5523 0.4753 3.5250 H 0 0 0 0 0 0 2.4885 0.9218 3.2413 C 0 0 0 0 0 0 1.9927 -0.0576 3.7862 O 0 0 0 0 0 0 1.7999 2.0274 2.9403 N 0 0 0 0 0 0 0.3400 2.1036 2.9127 C 0 0 2 0 0 0 -0.0590 1.2211 3.4197 H 0 0 0 0 0 0 -0.2498 1.9856 1.4627 C 0 0 2 0 0 0 -0.8469 1.0701 1.4725 H 0 0 0 0 0 0 0.7401 1.8387 0.2555 C 0 0 2 0 0 0 1.3153 2.7602 0.1425 H 0 0 0 0 0 0 -0.0234 1.5538 -1.0604 C 0 0 1 0 0 0 -0.5727 0.6117 -0.9743 H 0 0 0 0 0 0 -1.0320 2.6609 -1.3932 C 0 0 0 0 0 0 -1.9679 2.8223 -0.1977 C 0 0 0 0 0 0 -1.2395 3.1396 1.1274 C 0 0 1 0 0 0 -2.1498 3.5431 2.3068 C 0 0 0 0 0 0 -3.3216 3.8773 2.1734 O 0 0 0 0 0 0 -1.5406 3.5921 3.5154 O 0 0 0 0 0 0 -0.1631 3.3187 3.7532 C 0 0 1 0 0 0 -0.1679 2.9112 5.2421 C 0 0 0 0 0 0 0.6751 4.6310 3.6548 C 0 0 0 0 0 0 1.3174 5.0149 2.0316 Cl 0 0 0 0 0 0 -3.1646 2.5793 -0.3134 O 0 0 0 0 0 0 0.9543 1.3848 -2.0790 O 0 0 0 0 0 0 1.6567 0.7542 0.2644 O 0 0 0 0 0 0 4.5212 2.8812 2.7610 H 0 0 0 0 0 0 5.5025 1.8940 1.6994 H 0 0 0 0 0 0 3.8941 2.3875 1.1885 H 0 0 0 0 0 0 2.2890 2.8019 2.5127 H 0 0 0 0 0 0 -0.5308 3.6103 -1.5829 H 0 0 0 0 0 0 -1.6175 2.4126 -2.2790 H 0 0 0 0 0 0 -0.8250 2.0594 5.4256 H 0 0 0 0 0 0 0.8269 2.6325 5.5911 H 0 0 0 0 0 0 -0.5232 3.7242 5.8773 H 0 0 0 0 0 0 0.0905 5.4893 3.9920 H 0 0 0 0 0 0 1.5433 4.5803 4.3129 H 0 0 0 0 0 0 -0.6806 4.0410 0.8976 H 0 0 0 0 0 0 0.5142 1.2846 -2.9167 H 0 0 0 0 0 0 1.7308 0.6243 -0.6911 H 0 0 0 0 0 0 3.4197 -1.1083 2.2571 H 0 0 0 0 0 0 3.0865 -0.0488 1.0672 H 0 0 0 0 0 0 3.8028 -0.3250 1.7424 N 0 3 0 0 0 0 4.6756 -0.5572 1.2994 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 4 1 0 0 0 2 44 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 33 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 42 44 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03941367 > 2_S_44_4_1_3 > 7_R_6_21_9_8 > 9_R_11_7_17_10 > 11_R_27_13_9_12 > 13_R_26_11_15_14 > 21_S_20_23_7_22 > -19.6568 > 0.000181855 > 1 > 2_S_44_4_1_3 > 7_R_6_21_9_8 > 9_R_11_7_17_10 > 11_R_27_13_9_12 > 13_R_26_11_15_14 > 17_S_18_16_9_39 > 21_S_20_23_7_22 > 2_S_44_4_1_3 > 7_R_6_21_9_8 > 9_R_11_7_17_10 > 11_R_27_13_9_12 > 13_R_26_11_15_14 > 17_S_18_16_9_39 > 21_S_20_23_7_22 > ZINC03941367-1515 $$$$ ZINC03941368 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.3007 3.4808 -1.2383 C 0 0 0 0 0 0 0.2606 1.9599 -1.0117 C 0 0 1 0 0 0 -0.7124 1.6726 -0.6090 H 0 0 0 0 0 0 0.5093 1.2048 -2.3185 C 0 0 0 0 0 0 1.6166 0.7008 -2.4876 O 0 0 0 0 0 0 -0.4828 1.1380 -3.2113 N 0 0 0 0 0 0 -0.3855 0.6443 -4.5856 C 0 0 2 0 0 0 0.6442 0.8103 -4.9146 H 0 0 0 0 0 0 -1.2743 1.4895 -5.5582 C 0 0 2 0 0 0 -0.5879 2.2132 -6.0050 H 0 0 0 0 0 0 -2.4638 2.3189 -4.9845 C 0 0 2 0 0 0 -3.2539 1.6468 -4.6421 H 0 0 0 0 0 0 -3.0272 3.2763 -6.0640 C 0 0 1 0 0 0 -2.2591 3.9987 -6.3526 H 0 0 0 0 0 0 -3.4923 2.5367 -7.3348 C 0 0 0 0 0 0 -2.3887 1.5895 -7.8123 C 0 0 0 0 0 0 -1.8803 0.6435 -6.7081 C 0 0 1 0 0 0 -1.0005 -0.5441 -7.1383 C 0 0 0 0 0 0 -0.8198 -0.8729 -8.3054 O 0 0 0 0 0 0 -0.5062 -1.2664 -6.0947 O 0 0 0 0 0 0 -0.6350 -0.8914 -4.7196 C 0 0 0 0 0 0 0.4753 -1.7176 -4.0430 C 0 0 0 0 0 0 -1.9896 -1.3552 -4.1354 C 0 0 0 0 0 0 -1.9135 1.6901 -8.9388 O 0 0 0 0 0 0 -4.0894 3.9925 -5.4544 O 0 0 0 0 0 0 -2.1531 3.1791 -3.9109 O 0 0 0 0 0 0 1.2474 3.8048 -1.6752 H 0 0 0 0 0 0 -0.4889 3.7994 -1.9202 H 0 0 0 0 0 0 0.1540 4.0329 -0.3093 H 0 0 0 0 0 0 -1.2895 1.7431 -3.0602 H 0 0 0 0 0 0 -4.3864 1.9462 -7.1336 H 0 0 0 0 0 0 -3.7382 3.2386 -8.1321 H 0 0 0 0 0 0 0.4533 -1.6279 -2.9583 H 0 0 0 0 0 0 0.3712 -2.7789 -4.2739 H 0 0 0 0 0 0 1.4654 -1.4126 -4.3848 H 0 0 0 0 0 0 -2.8481 -0.8300 -4.5446 H 0 0 0 0 0 0 -2.1470 -2.4184 -4.3228 H 0 0 0 0 0 0 -2.0212 -1.2131 -3.0553 H 0 0 0 0 0 0 -2.7897 0.1635 -6.3551 H 0 0 0 0 0 0 -4.4565 4.6029 -6.0829 H 0 0 0 0 0 0 -2.8533 3.8338 -3.9676 H 0 0 0 0 0 0 1.1948 0.5695 0.1436 H 0 0 0 0 0 0 2.1841 1.6363 -0.5654 H 0 0 0 0 0 0 1.3096 1.5515 -0.0603 N 0 3 0 0 0 0 1.3102 2.1060 0.7806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 32 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 24 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 42 44 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03941368 > 2_S_44_4_1_3 > 7_R_6_21_9_8 > 9_R_11_7_17_10 > 11_R_26_13_9_12 > 13_R_25_11_15_14 > -23.2451 > 8.53974e-05 > 1 > 2_S_44_4_1_3 > 7_R_6_21_9_8 > 9_R_11_7_17_10 > 11_R_26_13_9_12 > 13_R_25_11_15_14 > 17_S_18_16_9_39 > 2_S_44_4_1_3 > 7_R_6_21_9_8 > 9_R_11_7_17_10 > 11_R_26_13_9_12 > 13_R_25_11_15_14 > 17_S_18_16_9_39 > ZINC03941368-1516 $$$$ ZINC03942204 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 5.0869 -3.7716 1.7469 C 0 0 0 0 0 0 3.9430 -4.8643 0.8283 S 0 0 0 0 0 0 3.9456 -6.1456 1.5630 O 0 0 0 0 0 0 4.3954 -4.8698 -0.5684 O 0 0 0 0 0 0 2.2900 -4.0985 0.8959 C 0 0 0 0 0 0 2.2382 -2.7156 1.1790 C 0 0 0 0 0 0 1.0083 -2.0383 1.2920 C 0 0 0 0 0 0 -0.1916 -2.7510 1.1049 C 0 0 0 0 0 0 -0.1564 -4.1203 0.7847 C 0 0 0 0 0 0 1.0712 -4.8089 0.6595 C 0 0 0 0 0 0 0.9975 -6.1165 0.3158 N 0 0 0 0 0 0 0.3630 -7.1235 1.1458 C 0 0 0 0 0 0 1.4513 -8.0713 1.6432 C 0 0 0 0 0 0 2.3692 -8.6187 0.5137 C 0 0 0 0 0 0 2.5325 -7.7168 -0.7458 C 0 0 0 0 0 0 1.4431 -6.6549 -0.9587 C 0 0 0 0 0 0 0.9919 -0.5793 1.6350 C 0 0 0 0 0 0 1.7656 -0.1894 2.5145 O 0 0 0 0 0 0 0.1535 0.1823 0.8306 N 0 0 0 0 0 0 0.0540 1.4629 0.9648 C 0 0 0 0 0 0 0.7011 2.2777 1.8621 N 0 0 0 0 0 0 -0.7923 2.1435 0.1320 N 0 0 0 0 0 0 4.6916 -3.5773 2.7428 H 0 0 0 0 0 0 6.0535 -4.2644 1.8240 H 0 0 0 0 0 0 5.2193 -2.8394 1.2002 H 0 0 0 0 0 0 3.1389 -2.1443 1.3306 H 0 0 0 0 0 0 -1.1396 -2.2372 1.1891 H 0 0 0 0 0 0 -1.0895 -4.6387 0.6160 H 0 0 0 0 0 0 -0.1560 -6.6642 1.9896 H 0 0 0 0 0 0 -0.3909 -7.6632 0.5695 H 0 0 0 0 0 0 0.9921 -8.8964 2.1903 H 0 0 0 0 0 0 2.0305 -7.5230 2.3870 H 0 0 0 0 0 0 1.9499 -9.5702 0.1824 H 0 0 0 0 0 0 2.5938 -8.3378 -1.6411 H 0 0 0 0 0 0 3.4901 -7.2020 -0.7247 H 0 0 0 0 0 0 0.5858 -7.0943 -1.4720 H 0 0 0 0 0 0 1.8102 -5.8576 -1.6088 H 0 0 0 0 0 0 3.6621 -9.4643 1.8872 H 0 0 0 0 0 0 4.3367 -9.2290 0.3878 H 0 0 0 0 0 0 1.3570 1.8689 2.5222 H 0 0 0 0 0 0 0.6092 3.2755 1.9558 H 0 0 0 0 0 0 -1.3237 1.6604 -0.5765 H 0 0 0 0 0 0 -0.9549 3.1369 0.1368 H 0 0 0 0 0 0 3.7075 -8.8585 1.0831 N 0 3 0 0 0 0 4.0401 -7.9355 1.3740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 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 17 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 38 44 1 0 0 0 39 44 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03942204 > -29.5193 > 4.98501e-05 > 1 > ZINC03942204-1517 $$$$ ZINC03944126 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1529 0.0898 -0.5493 C 0 0 0 0 0 0 -0.0363 1.4923 -0.3648 O 0 0 0 0 0 0 1.2253 2.0429 -0.2635 C 0 0 0 0 0 0 2.4179 1.2785 -0.2775 C 0 0 0 0 0 0 3.6913 1.8850 -0.1669 C 0 0 0 0 0 0 3.7510 3.2954 -0.0435 C 0 0 0 0 0 0 2.5698 4.0635 -0.0342 C 0 0 0 0 0 0 1.3005 3.4469 -0.1376 C 0 0 0 0 0 0 0.1042 4.1364 -0.1354 O 0 0 0 0 0 0 0.0893 5.5300 0.1440 C 0 0 0 0 0 0 0.3196 5.8448 1.6261 C 0 0 0 0 0 0 -0.3515 7.2048 1.8550 C 0 0 0 0 0 0 -1.3785 7.3728 0.7236 C 0 0 0 0 0 0 -1.3110 6.0855 -0.1054 C 0 0 0 0 0 0 5.0890 3.9987 0.0863 C 0 0 0 0 0 0 6.0892 3.1129 0.8420 C 0 0 1 0 0 0 5.6834 2.9358 1.8394 H 0 0 0 0 0 0 6.2546 1.7495 0.1424 C 0 0 0 0 0 0 4.9333 1.0482 -0.2041 C 0 0 0 0 0 0 4.8820 -0.1903 -0.5117 N 0 0 0 0 0 0 6.1879 -0.7773 -0.5134 O 0 0 0 0 0 0 7.4449 3.8098 0.9891 C 0 0 0 0 0 0 7.9979 4.2833 -0.0017 O 0 0 0 0 0 0 7.9821 3.8354 2.2189 N 0 0 0 0 0 0 9.4001 3.8959 2.2506 O 0 0 0 0 0 0 0.3451 -0.2355 -1.4637 H 0 0 0 0 0 0 0.2535 -0.4593 0.3011 H 0 0 0 0 0 0 -1.2068 -0.1736 -0.6373 H 0 0 0 0 0 0 2.3719 0.2052 -0.3743 H 0 0 0 0 0 0 2.6617 5.1342 0.0513 H 0 0 0 0 0 0 0.7863 6.0791 -0.4907 H 0 0 0 0 0 0 -0.1786 5.0885 2.2347 H 0 0 0 0 0 0 1.3724 5.8462 1.9070 H 0 0 0 0 0 0 0.3876 8.0056 1.8060 H 0 0 0 0 0 0 -0.8186 7.2533 2.8394 H 0 0 0 0 0 0 -1.1093 8.2300 0.1051 H 0 0 0 0 0 0 -2.3851 7.5498 1.1046 H 0 0 0 0 0 0 -1.5126 6.2509 -1.1642 H 0 0 0 0 0 0 -2.0543 5.3763 0.2624 H 0 0 0 0 0 0 5.4574 4.2305 -0.9150 H 0 0 0 0 0 0 4.9642 4.9513 0.6037 H 0 0 0 0 0 0 6.8205 1.8685 -0.7831 H 0 0 0 0 0 0 6.8520 1.1064 0.7895 H 0 0 0 0 0 0 6.0167 -1.6477 -0.8458 H 0 0 0 0 0 0 7.6363 3.2629 2.9755 H 0 0 0 0 0 0 9.6092 4.1463 3.1374 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 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03944126 > 16_S_22_18_15_17 > 42.9486 > 0.00015101 > 1 > 16_S_22_18_15_17 > 16_S_22_18_15_17 > ZINC03944126-1518 $$$$ ZINC03946402 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 5.7431 4.0947 2.3486 C 0 0 0 0 0 0 5.1277 4.4065 0.9934 C 0 0 0 0 0 0 5.4561 3.7604 0.0038 O 0 0 0 0 0 0 4.2112 5.3791 0.9602 N 0 0 0 0 0 0 3.6608 5.9997 -0.2498 C 0 0 2 0 0 0 4.4199 5.9316 -1.0333 H 0 0 0 0 0 0 3.4491 7.5025 0.0717 C 0 0 2 0 0 0 2.6675 7.5787 0.8312 H 0 0 0 0 0 0 2.9420 8.3072 -1.1108 C 0 0 0 0 0 0 2.3326 7.8113 -2.1990 C 0 0 0 0 0 0 1.9946 6.0835 -2.4229 S 0 0 0 0 0 0 2.3548 5.3429 -0.7975 C 0 0 1 0 0 0 1.5241 5.6227 -0.1480 H 0 0 0 0 0 0 2.3532 3.7899 -0.9318 C 0 0 1 0 0 0 3.3101 3.4855 -1.3580 H 0 0 0 0 0 0 2.0769 3.0286 0.3941 C 0 0 2 0 0 0 2.4525 3.5621 1.2644 H 0 0 0 0 0 0 2.6431 1.6003 0.4005 C 0 0 0 0 0 0 2.0980 0.9808 1.5452 O 0 0 0 0 0 0 0.6711 2.9158 0.5286 O 0 0 0 0 0 0 1.3251 3.3732 -1.8380 O 0 0 0 0 0 0 1.8104 8.6797 -3.3971 C 0 0 0 0 0 0 2.0014 9.9098 -3.2803 O 0 0 0 0 0 0 4.6950 8.0941 0.5843 N 0 0 0 0 0 0 4.5906 9.1435 1.2321 N 0 3 0 0 0 0 4.5105 10.0225 1.9501 N 0 5 0 0 0 0 4.9877 3.6986 3.0272 H 0 0 0 0 0 0 6.5314 3.3488 2.2434 H 0 0 0 0 0 0 6.1796 4.9920 2.7871 H 0 0 0 0 0 0 4.0578 5.8955 1.8115 H 0 0 0 0 0 0 3.0703 9.3804 -1.0693 H 0 0 0 0 0 0 3.7333 1.5948 0.4363 H 0 0 0 0 0 0 2.3351 1.0547 -0.4928 H 0 0 0 0 0 0 1.2255 1.3655 1.5983 H 0 0 0 0 0 0 0.3950 2.9502 -0.3906 H 0 0 0 0 0 0 1.3315 3.9998 -2.5579 H 0 0 0 0 0 0 1.2414 8.0860 -4.3385 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 22 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 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 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 37 1 0 0 0 24 25 2 0 0 0 25 26 2 0 0 0 M CHG 3 25 1 26 -1 37 -1 M END > ZINC03946402 > 5_R_4_12_7_6 > 7_S_24_5_9_8 > 12_R_11_14_5_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > -30.1597 > 7.46731e-05 > 1 > 5_R_4_12_7_6 > 7_S_24_5_9_8 > 12_R_11_14_5_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 5_R_4_12_7_6 > 7_S_24_5_9_8 > 12_R_11_14_5_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > ZINC03946402-1519 $$$$ ZINC03946403 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 6.3931 4.7202 2.3334 C 0 0 0 0 0 0 5.7282 4.9692 0.9884 C 0 0 0 0 0 0 6.2495 4.5625 -0.0424 O 0 0 0 0 0 0 4.5698 5.6399 1.0063 N 0 0 0 0 0 0 3.8345 6.0884 -0.1841 C 0 0 2 0 0 0 4.4386 5.9189 -1.0792 H 0 0 0 0 0 0 3.6084 7.6185 -0.0439 C 0 0 2 0 0 0 3.1052 7.8163 0.9057 H 0 0 0 0 0 0 2.6947 8.2354 -1.0874 C 0 0 0 0 0 0 1.8485 7.6030 -1.9262 C 0 0 0 0 0 0 1.6626 5.8400 -1.8812 S 0 0 0 0 0 0 2.5123 5.2984 -0.3660 C 0 0 1 0 0 0 1.8671 5.5752 0.4687 H 0 0 0 0 0 0 2.6627 3.7443 -0.3657 C 0 0 1 0 0 0 3.4171 3.4530 0.3638 H 0 0 0 0 0 0 1.3674 2.9864 0.0192 C 0 0 2 0 0 0 0.7883 3.5592 0.7460 H 0 0 0 0 0 0 1.6420 1.5910 0.6029 C 0 0 0 0 0 0 0.3818 0.9875 0.7885 O 0 0 0 0 0 0 0.5896 2.7778 -1.1460 O 0 0 0 0 0 0 3.0897 3.2715 -1.6392 O 0 0 0 0 0 0 1.0756 8.4411 -2.8753 C 0 0 0 0 0 0 1.1258 9.6720 -2.9171 O 0 0 0 0 0 0 0.3005 7.7026 -3.6850 O 0 0 0 0 0 0 -0.5055 8.3484 -4.6549 C 0 0 0 0 0 0 4.8817 8.3466 -0.1061 N 0 0 0 0 0 0 5.4698 8.5585 0.9628 N 0 3 0 0 0 0 5.9057 8.6600 2.0087 N 0 5 0 0 0 0 5.7435 4.1346 2.9834 H 0 0 0 0 0 0 7.3239 4.1683 2.1976 H 0 0 0 0 0 0 6.6293 5.6645 2.8244 H 0 0 0 0 0 0 4.2383 5.9540 1.9048 H 0 0 0 0 0 0 2.7648 9.3145 -1.1365 H 0 0 0 0 0 0 2.1754 1.6462 1.5527 H 0 0 0 0 0 0 2.2432 0.9883 -0.0805 H 0 0 0 0 0 0 -0.1365 1.2793 0.0437 H 0 0 0 0 0 0 1.2184 2.4938 -1.8017 H 0 0 0 0 0 0 2.7999 3.8999 -2.2894 H 0 0 0 0 0 0 0.1086 8.9211 -5.3512 H 0 0 0 0 0 0 -1.0667 7.6079 -5.2244 H 0 0 0 0 0 0 -1.2171 9.0254 -4.1804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 22 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 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 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 27 28 2 0 0 0 M CHG 2 27 1 28 -1 M END > ZINC03946403 > 5_R_4_12_7_6 > 7_S_26_5_9_8 > 12_R_11_14_5_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > -16.3364 > 6.43254e-05 > 1 > 5_R_4_12_7_6 > 7_S_26_5_9_8 > 12_R_11_14_5_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 5_R_4_12_7_6 > 7_S_26_5_9_8 > 12_R_11_14_5_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > ZINC03946403-1520 $$$$ ZINC03948485 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.0074 6.6824 -1.4944 C 0 0 0 0 0 0 -0.1813 6.7274 -2.4321 C 0 0 1 0 0 0 -0.1280 7.5457 -3.1474 H 0 0 0 0 0 0 -0.8521 5.4613 -2.9015 C 0 0 0 0 0 0 -1.5858 6.3954 -1.9627 C 0 0 1 0 0 0 -1.9994 5.8588 -0.6000 C 0 0 0 0 0 0 -2.9716 4.7885 -0.7321 N 0 0 0 0 0 0 -4.2250 4.8995 -1.2159 C 0 0 0 0 0 0 -4.9670 3.7844 -1.2525 N 0 0 0 0 0 0 -4.0691 2.8566 -0.7593 C 0 0 0 0 0 0 -2.8198 3.4486 -0.4263 C 0 0 0 0 0 0 -1.7328 2.7914 0.0786 N 0 0 0 0 0 0 -1.9881 1.5031 0.2256 C 0 0 0 0 0 0 -3.0858 0.8076 -0.0450 N 0 0 0 0 0 0 -4.1600 1.4670 -0.5398 C 0 0 0 0 0 0 -0.9592 0.7692 0.7123 N 0 0 0 0 0 0 -2.6420 6.9777 -2.7170 O 0 0 0 0 0 0 -3.2261 8.1690 -2.1524 C 0 0 0 0 0 0 -2.0737 9.4976 -1.5765 P 0 0 0 0 0 0 -1.3419 8.9274 -0.3773 O 0 0 0 0 0 0 0.9950 5.7845 -0.8797 H 0 0 0 0 0 0 1.9336 6.7156 -2.0650 H 0 0 0 0 0 0 0.9694 7.5560 -0.8408 H 0 0 0 0 0 0 -0.4949 4.5193 -2.4932 H 0 0 0 0 0 0 -1.1827 5.4287 -3.9370 H 0 0 0 0 0 0 -2.4214 6.6590 0.0071 H 0 0 0 0 0 0 -1.1269 5.4907 -0.0636 H 0 0 0 0 0 0 -4.6104 5.8486 -1.5633 H 0 0 0 0 0 0 -5.0576 0.9116 -0.7603 H 0 0 0 0 0 0 -1.0085 -0.2212 0.5522 H 0 0 0 0 0 0 -0.0592 1.2202 0.6832 H 0 0 0 0 0 0 -3.8734 8.6058 -2.9088 H 0 0 0 0 0 0 -3.8686 7.9240 -1.3122 H 0 0 0 0 0 0 -1.1526 9.8235 -2.7331 O 0 5 0 0 0 0 -2.9760 10.6533 -1.2011 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 5 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 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 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 13 14 2 0 0 0 13 16 1 0 0 0 14 15 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 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 2 34 -1 35 -1 M END > ZINC03948485 > 2_S_5_4_1_3 > 5_S_17_6_2_4 > -100.504 > 0.00013295 > 1 > 2_S_5_4_1_3 > 5_S_17_6_2_4 > 2_S_5_4_1_3 > 5_S_17_6_2_4 > ZINC03948485-1521 $$$$ ZINC03949154 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6015 3.2308 -1.1299 C 0 0 0 0 0 0 1.1904 2.5603 0.1088 N 0 0 0 0 0 0 -0.1002 1.8613 0.0311 C 0 0 0 0 0 0 0.0686 0.4064 0.1843 C 0 0 0 0 0 0 0.2202 -0.7318 0.3039 N 0 0 0 0 0 0 1.8996 2.4789 1.2583 C 0 0 0 0 0 0 1.3978 2.0288 2.2874 O 0 0 0 0 0 0 3.3671 2.9477 1.3769 C 0 0 2 0 0 0 3.5298 3.8390 0.7735 H 0 0 0 0 0 0 4.4319 1.8588 0.9960 C 0 0 0 0 0 0 4.3250 0.5728 1.8759 C 0 0 0 0 0 0 5.4235 -0.4435 1.4940 C 0 0 1 0 0 0 5.3309 -1.3317 2.1216 H 0 0 0 0 0 0 5.2593 -0.8516 0.0160 C 0 0 0 0 0 0 5.3990 0.4003 -0.8735 C 0 0 1 0 0 0 5.2815 0.1115 -1.9193 H 0 0 0 0 0 0 4.3047 1.4207 -0.4945 C 0 0 0 0 0 0 6.7923 1.0298 -0.6755 C 0 0 0 0 0 0 6.9447 1.4291 0.8036 C 0 0 0 0 0 0 6.8162 0.1854 1.7053 C 0 0 0 0 0 0 5.8592 2.4559 1.1772 C 0 0 0 0 0 0 8.1877 2.0495 1.0177 O 0 0 0 0 0 0 2.3961 3.9645 -1.0122 H 0 0 0 0 0 0 1.9227 2.4980 -1.8717 H 0 0 0 0 0 0 0.7572 3.7716 -1.5611 H 0 0 0 0 0 0 -0.6005 2.0268 -0.9236 H 0 0 0 0 0 0 -0.7815 2.2081 0.8098 H 0 0 0 0 0 0 4.4171 0.8021 2.9378 H 0 0 0 0 0 0 3.3513 0.0928 1.7545 H 0 0 0 0 0 0 6.0084 -1.5970 -0.2576 H 0 0 0 0 0 0 4.2898 -1.3279 -0.1428 H 0 0 0 0 0 0 3.3363 0.9565 -0.6854 H 0 0 0 0 0 0 4.3740 2.2837 -1.1587 H 0 0 0 0 0 0 6.9118 1.8982 -1.3256 H 0 0 0 0 0 0 7.5680 0.3196 -0.9671 H 0 0 0 0 0 0 7.5931 -0.5437 1.4681 H 0 0 0 0 0 0 6.9577 0.4500 2.7544 H 0 0 0 0 0 0 5.9799 3.3480 0.5590 H 0 0 0 0 0 0 6.0378 2.7706 2.2054 H 0 0 0 0 0 0 8.8828 1.4576 0.7619 H 0 0 0 0 0 0 2.9981 4.1817 2.9753 H 0 0 0 0 0 0 3.1752 2.6020 3.3325 H 0 0 0 0 0 0 3.5551 3.3639 2.7814 N 0 3 0 0 0 0 4.5283 3.5172 2.9944 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 6 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 3 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 8 43 1 0 0 0 10 17 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 20 1 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 15 17 1 0 0 0 15 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 41 43 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03949154 > 8_S_43_6_10_9 > 12_R_20_11_14_13 > 15_S_18_17_14_16 > 10.9912 > 0.000127173 > 1 > 8_S_43_6_10_9 > 12_R_20_11_14_13 > 15_S_18_17_14_16 > 8_S_43_6_10_9 > 12_R_20_11_14_13 > 15_S_18_17_14_16 > ZINC03949154-1522 $$$$ ZINC03949159 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6747 3.0638 0.3689 C 0 0 0 0 0 0 -3.2818 1.6545 0.4851 C 0 0 0 0 0 0 -3.1915 0.8988 -0.7754 N 0 0 0 0 0 0 -4.0477 1.4044 -1.8611 C 0 0 0 0 0 0 -5.1420 0.4639 -2.1528 C 0 0 0 0 0 0 -5.9928 -0.2886 -2.3614 N 0 0 0 0 0 0 -2.5312 -0.2671 -0.9879 C 0 0 0 0 0 0 -2.5239 -0.8040 -2.0944 O 0 0 0 0 0 0 -1.8301 -1.0621 0.1363 C 0 0 2 0 0 0 -2.3158 -0.8701 1.0913 H 0 0 0 0 0 0 -0.2853 -0.8214 0.2744 C 0 0 0 0 0 0 0.0511 0.6829 0.4964 C 0 0 0 0 0 0 1.5695 0.8983 0.6709 C 0 0 1 0 0 0 1.7720 1.9601 0.8212 H 0 0 0 0 0 0 2.0642 0.1086 1.8982 C 0 0 0 0 0 0 1.7743 -1.3896 1.6820 C 0 0 1 0 0 0 2.1278 -1.9506 2.5488 H 0 0 0 0 0 0 0.2550 -1.6035 1.5114 C 0 0 0 0 0 0 2.5134 -1.8854 0.4220 C 0 0 0 0 0 0 2.0188 -1.0822 -0.7973 C 0 0 0 0 0 0 2.3103 0.4167 -0.5938 C 0 0 0 0 0 0 0.5032 -1.2951 -0.9850 C 0 0 0 0 0 0 2.6523 -1.5500 -1.9613 O 0 0 0 0 0 0 -2.7318 3.5837 1.3265 H 0 0 0 0 0 0 -1.6254 3.0440 0.0784 H 0 0 0 0 0 0 -3.2008 3.6863 -0.3550 H 0 0 0 0 0 0 -4.3350 1.7432 0.7594 H 0 0 0 0 0 0 -2.8114 1.1551 1.3280 H 0 0 0 0 0 0 -4.5143 2.3584 -1.6176 H 0 0 0 0 0 0 -3.4720 1.5577 -2.7756 H 0 0 0 0 0 0 -0.2772 1.2802 -0.3543 H 0 0 0 0 0 0 -0.4670 1.0722 1.3737 H 0 0 0 0 0 0 1.5761 0.4669 2.8062 H 0 0 0 0 0 0 3.1335 0.2708 2.0473 H 0 0 0 0 0 0 -0.2552 -1.2808 2.4213 H 0 0 0 0 0 0 0.0700 -2.6743 1.4237 H 0 0 0 0 0 0 3.5905 -1.7643 0.5506 H 0 0 0 0 0 0 2.3432 -2.9534 0.2763 H 0 0 0 0 0 0 1.9904 0.9933 -1.4636 H 0 0 0 0 0 0 3.3824 0.5919 -0.4884 H 0 0 0 0 0 0 0.3289 -2.3504 -1.1959 H 0 0 0 0 0 0 0.1788 -0.7512 -1.8745 H 0 0 0 0 0 0 3.5836 -1.3832 -1.9050 H 0 0 0 0 0 0 -1.8404 -2.5893 -1.1445 H 0 0 0 0 0 0 -1.5483 -3.1016 0.4136 H 0 0 0 0 0 0 -2.0922 -2.4841 -0.1668 N 0 3 0 0 0 0 -3.0804 -2.6766 -0.0958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 3 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 46 1 0 0 0 11 18 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 46 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03949159 > 9_S_46_7_11_10 > 13_R_21_12_15_14 > 16_S_19_18_15_17 > 12.2443 > 0.000143264 > 1 > 9_S_46_7_11_10 > 13_R_21_12_15_14 > 16_S_19_18_15_17 > 9_S_46_7_11_10 > 13_R_21_12_15_14 > 16_S_19_18_15_17 > ZINC03949159-1523 $$$$ ZINC03949160 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.7232 4.2081 -0.7140 C 0 0 0 0 0 0 0.7049 3.2485 -1.3549 C 0 0 0 0 0 0 0.8687 1.8614 -0.8885 N 0 0 0 0 0 0 2.0962 1.1952 -1.3540 C 0 0 0 0 0 0 1.7852 0.1294 -2.3208 C 0 0 0 0 0 0 1.5163 -0.6995 -3.0785 N 0 0 0 0 0 0 -0.0375 1.1087 -0.2153 C 0 0 0 0 0 0 0.2183 -0.0451 0.1253 O 0 0 0 0 0 0 -1.4754 1.5839 0.0912 C 0 0 2 0 0 0 -1.8041 2.2955 -0.6642 H 0 0 0 0 0 0 -1.6977 2.1941 1.5202 C 0 0 0 0 0 0 -0.7459 3.3945 1.7887 C 0 0 0 0 0 0 -0.9875 4.0289 3.1784 C 0 0 1 0 0 0 -2.4517 4.5194 3.2514 C 0 0 0 0 0 0 -3.4341 3.3468 3.0260 C 0 0 1 0 0 0 -3.1580 2.7260 1.6357 C 0 0 0 0 0 0 -3.1884 2.2726 4.1116 C 0 0 0 0 0 0 -1.7316 1.7772 4.0320 C 0 0 0 0 0 0 -0.7631 2.9511 4.2653 C 0 0 0 0 0 0 -1.4654 1.1498 2.6515 C 0 0 0 0 0 0 -1.5202 0.7703 4.9911 O 0 0 0 0 0 0 -4.8850 3.8542 3.1021 C 0 0 0 0 0 0 -0.0232 5.2084 3.3950 C 0 0 0 0 0 0 1.6540 4.2276 0.3726 H 0 0 0 0 0 0 2.7523 3.9555 -0.9697 H 0 0 0 0 0 0 1.5569 5.2285 -1.0628 H 0 0 0 0 0 0 0.8361 3.2649 -2.4388 H 0 0 0 0 0 0 -0.2901 3.6515 -1.1856 H 0 0 0 0 0 0 2.7805 1.8794 -1.8546 H 0 0 0 0 0 0 2.6439 0.7541 -0.5192 H 0 0 0 0 0 0 0.2935 3.0685 1.7436 H 0 0 0 0 0 0 -0.8699 4.1586 1.0201 H 0 0 0 0 0 0 -2.6233 5.3026 2.5107 H 0 0 0 0 0 0 -2.6406 4.9834 4.2217 H 0 0 0 0 0 0 -3.3464 3.4759 0.8644 H 0 0 0 0 0 0 -3.8833 1.9300 1.4658 H 0 0 0 0 0 0 -3.3914 2.6876 5.1007 H 0 0 0 0 0 0 -3.8803 1.4380 3.9870 H 0 0 0 0 0 0 -0.9182 3.3803 5.2569 H 0 0 0 0 0 0 0.2700 2.5990 4.2452 H 0 0 0 0 0 0 -2.1140 0.2808 2.5379 H 0 0 0 0 0 0 -0.4421 0.7698 2.6276 H 0 0 0 0 0 0 -1.6204 1.1336 5.8608 H 0 0 0 0 0 0 -5.6038 3.0473 2.9545 H 0 0 0 0 0 0 -5.0978 4.3013 4.0745 H 0 0 0 0 0 0 -5.0852 4.6157 2.3471 H 0 0 0 0 0 0 1.0188 4.8889 3.3507 H 0 0 0 0 0 0 -0.1606 5.9843 2.6408 H 0 0 0 0 0 0 -0.1776 5.6737 4.3697 H 0 0 0 0 0 0 -1.8717 -0.3355 0.4557 H 0 0 0 0 0 0 -3.2690 0.5462 0.2412 H 0 0 0 0 0 0 -2.3292 0.3912 -0.0855 N 0 3 0 0 0 0 -2.3122 0.0936 -1.0498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 3 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 52 1 0 0 0 11 16 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 50 52 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03949160 > 9_S_52_7_11_10 > 13_R_19_12_14_23 > 15_S_17_16_14_22 > 15.2889 > 9.75052e-05 > 1 > 9_S_52_7_11_10 > 13_R_19_12_14_23 > 15_S_17_16_14_22 > 9_S_52_7_11_10 > 13_R_19_12_14_23 > 15_S_17_16_14_22 > ZINC03949160-1524 $$$$ ZINC03949161 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1392 0.3840 0.2834 C 0 0 0 0 0 0 0.6979 0.1391 -1.1623 C 0 0 0 0 0 0 -0.7044 0.6351 -0.7494 C 0 0 0 0 0 0 0.0250 1.4309 0.3558 C 0 0 0 0 0 0 -1.3901 1.4602 -1.7639 N 0 0 0 0 0 0 -1.3304 0.8731 -3.1156 C 0 0 0 0 0 0 -2.6761 0.7023 -3.6819 C 0 0 0 0 0 0 -3.7470 0.6127 -4.1024 N 0 0 0 0 0 0 -2.1951 2.4988 -1.4255 C 0 0 0 0 0 0 -2.5767 2.6867 -0.2715 O 0 0 0 0 0 0 -2.7070 3.5224 -2.4652 C 0 0 2 0 0 0 -2.7529 3.0997 -3.4643 H 0 0 0 0 0 0 -1.8356 4.8198 -2.5702 C 0 0 0 0 0 0 -2.4344 5.7757 -3.6484 C 0 0 0 0 0 0 -1.5614 7.0384 -3.8127 C 0 0 1 0 0 0 -2.0021 7.6921 -4.5673 H 0 0 0 0 0 0 -1.4863 7.7920 -2.4688 C 0 0 0 0 0 0 -0.8578 6.8698 -1.4040 C 0 0 1 0 0 0 -0.7966 7.4053 -0.4549 H 0 0 0 0 0 0 -1.7299 5.6077 -1.2269 C 0 0 0 0 0 0 0.5640 6.4620 -1.8446 C 0 0 0 0 0 0 0.4751 5.7179 -3.1915 C 0 0 0 0 0 0 -0.1428 6.6355 -4.2630 C 0 0 0 0 0 0 -0.3924 4.4562 -3.0276 C 0 0 0 0 0 0 1.7533 5.2964 -3.5982 O 0 0 0 0 0 0 0.9658 -0.4732 0.9374 H 0 0 0 0 0 0 2.1499 0.7792 0.3959 H 0 0 0 0 0 0 0.7498 -0.9060 -1.4711 H 0 0 0 0 0 0 1.2163 0.7942 -1.8661 H 0 0 0 0 0 0 -1.3221 -0.1651 -0.3341 H 0 0 0 0 0 0 0.3676 2.4205 0.0462 H 0 0 0 0 0 0 -0.4968 1.4701 1.3132 H 0 0 0 0 0 0 -0.7397 1.4998 -3.7839 H 0 0 0 0 0 0 -0.8856 -0.1220 -3.1335 H 0 0 0 0 0 0 -2.5125 5.2683 -4.6122 H 0 0 0 0 0 0 -3.4446 6.0923 -3.3883 H 0 0 0 0 0 0 -2.4787 8.1193 -2.1550 H 0 0 0 0 0 0 -0.8917 8.7010 -2.5786 H 0 0 0 0 0 0 -2.7131 5.9040 -0.8601 H 0 0 0 0 0 0 -1.2868 4.9927 -0.4414 H 0 0 0 0 0 0 1.1959 7.3473 -1.9336 H 0 0 0 0 0 0 1.0286 5.8302 -1.0854 H 0 0 0 0 0 0 -0.1810 6.1291 -5.2291 H 0 0 0 0 0 0 0.4707 7.5263 -4.4091 H 0 0 0 0 0 0 0.0958 3.7972 -2.3079 H 0 0 0 0 0 0 -0.4166 3.9123 -3.9732 H 0 0 0 0 0 0 2.3186 6.0509 -3.6953 H 0 0 0 0 0 0 -4.0514 3.9861 -1.0713 H 0 0 0 0 0 0 -4.4406 4.6490 -2.5556 H 0 0 0 0 0 0 -4.0921 3.8366 -2.0740 N 0 3 0 0 0 0 -4.6771 3.0303 -2.2436 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 50 1 0 0 0 13 20 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 48 50 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03949161 > 11_S_50_9_13_12 > 15_R_23_14_17_16 > 18_S_21_20_17_19 > 19.0797 > 9.36604e-05 > 1 > 11_S_50_9_13_12 > 15_R_23_14_17_16 > 18_S_21_20_17_19 > 11_S_50_9_13_12 > 15_R_23_14_17_16 > 18_S_21_20_17_19 > ZINC03949161-1525 $$$$ ZINC03951975 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 3.0541 -1.3213 -2.2033 C 0 0 0 0 0 0 2.4500 -1.8527 -0.8922 C 0 0 0 0 0 0 3.5376 -2.3578 0.0666 C 0 0 0 0 0 0 1.5545 -0.8162 -0.2080 C 0 0 0 0 0 0 2.0830 0.4682 0.0607 C 0 0 0 0 0 0 1.2945 1.4616 0.6716 C 0 0 0 0 0 0 -0.0419 1.1884 1.0245 C 0 0 0 0 0 0 -0.5754 -0.0912 0.7773 C 0 0 0 0 0 0 0.2136 -1.0955 0.1758 C 0 0 0 0 0 0 -0.5204 -2.7284 -0.0854 S 0 0 1 0 0 0 -1.0462 -2.8652 -1.5617 N 0 0 0 0 0 0 -1.7689 -1.7302 -2.1190 C 0 0 0 0 0 0 0.3103 -3.7547 0.5583 O 0 0 0 0 0 0 -2.0067 -2.7143 0.7829 N 0 0 1 0 0 0 -2.8103 -3.9368 0.7402 C 0 0 0 0 0 0 -0.8912 2.2374 1.6712 C 0 0 0 0 0 0 -1.5252 1.9332 2.6870 O 0 0 0 0 0 0 -0.9319 3.4400 0.9722 N 0 0 0 0 0 0 -1.6649 4.4291 1.3582 C 0 0 0 0 0 0 -2.4912 4.4997 2.4536 N 0 0 0 0 0 0 -1.6523 5.5790 0.6158 N 0 0 0 0 0 0 3.7310 -0.4834 -2.0392 H 0 0 0 0 0 0 3.6208 -2.1011 -2.7127 H 0 0 0 0 0 0 2.2702 -0.9903 -2.8854 H 0 0 0 0 0 0 1.8604 -2.7186 -1.1838 H 0 0 0 0 0 0 4.1518 -3.1255 -0.4043 H 0 0 0 0 0 0 4.1976 -1.5532 0.3908 H 0 0 0 0 0 0 3.0891 -2.8010 0.9570 H 0 0 0 0 0 0 3.1044 0.7016 -0.2005 H 0 0 0 0 0 0 1.7093 2.4409 0.8649 H 0 0 0 0 0 0 -1.5995 -0.2832 1.0569 H 0 0 0 0 0 0 -2.2675 -1.9892 -3.0524 H 0 0 0 0 0 0 -2.5463 -1.3510 -1.4552 H 0 0 0 0 0 0 -1.1118 -0.8905 -2.3458 H 0 0 0 0 0 0 -1.7948 -2.4803 1.7531 H 0 0 0 0 0 0 -3.6994 -3.8270 1.3608 H 0 0 0 0 0 0 -3.1238 -4.1531 -0.2815 H 0 0 0 0 0 0 -2.2269 -4.7823 1.1081 H 0 0 0 0 0 0 -2.5654 3.6858 3.0597 H 0 0 0 0 0 0 -3.0604 5.2751 2.7461 H 0 0 0 0 0 0 -1.0865 5.6442 -0.2168 H 0 0 0 0 0 0 -2.1782 6.4144 0.8079 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 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 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03951975 > 10_S_13_14_11_9 > -55.2837 > 0.000108935 > 1 > 10_S_13_14_11_9 > 14_R_10_15_35 > 10_S_13_14_11_9 > 14_R_10_15_35 > ZINC03951975-1526 $$$$ ZINC03953188 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -6.2874 3.1279 1.7230 C 0 0 0 0 0 0 -5.8177 3.6554 0.3762 C 0 0 0 0 0 0 -5.5733 2.8679 -0.5362 O 0 0 0 0 0 0 -5.6761 4.9767 0.2787 N 0 0 0 0 0 0 -5.4091 5.7774 -0.9054 C 0 0 2 0 0 0 -5.7216 5.2438 -1.8043 H 0 0 0 0 0 0 -3.9255 6.1935 -1.0184 C 0 0 0 0 0 0 -2.8450 4.7931 -1.4698 S 0 0 0 0 0 0 -2.3420 4.1873 0.1688 C 0 0 0 0 0 0 -2.2548 2.6477 0.2431 C 0 0 1 0 0 0 -3.2375 2.2155 0.0590 H 0 0 0 0 0 0 -1.2200 1.9897 -0.6966 C 0 0 1 0 0 0 -0.4343 2.7197 -0.8982 H 0 0 0 0 0 0 -0.6149 0.8145 0.0985 C 0 0 0 0 0 0 -0.6972 1.1840 1.5793 C 0 0 0 0 0 0 -1.8282 2.1903 1.6320 C 0 0 0 0 0 0 -2.3185 2.5976 2.6829 O 0 0 0 0 0 0 -1.8293 1.5343 -2.0397 C 0 0 0 0 0 0 -0.8070 1.1542 -2.9539 O 0 0 0 0 0 0 -0.5254 -0.1377 -3.1713 C 0 0 0 0 0 0 -1.0488 -1.1027 -2.6167 O 0 0 0 0 0 0 0.5704 -0.3218 -4.2082 C 0 0 0 0 0 0 -6.3138 7.0073 -0.7554 C 0 0 0 0 0 0 -6.6938 7.2843 0.4102 O 0 0 0 0 0 0 -5.4823 3.2040 2.4538 H 0 0 0 0 0 0 -7.1435 3.7005 2.0802 H 0 0 0 0 0 0 -6.5822 2.0821 1.6404 H 0 0 0 0 0 0 -6.0746 5.5997 0.9805 H 0 0 0 0 0 0 -3.5781 6.6808 -0.1072 H 0 0 0 0 0 0 -3.8395 6.9355 -1.8136 H 0 0 0 0 0 0 -3.0599 4.5400 0.9094 H 0 0 0 0 0 0 -1.3897 4.6487 0.4311 H 0 0 0 0 0 0 -1.1989 -0.0925 -0.0677 H 0 0 0 0 0 0 0.4071 0.6001 -0.2144 H 0 0 0 0 0 0 -0.9025 0.3216 2.2131 H 0 0 0 0 0 0 0.2180 1.6658 1.9223 H 0 0 0 0 0 0 -2.5586 0.7370 -1.8865 H 0 0 0 0 0 0 -2.3791 2.3519 -2.5020 H 0 0 0 0 0 0 1.4902 0.1544 -3.8707 H 0 0 0 0 0 0 0.7633 -1.3818 -4.3706 H 0 0 0 0 0 0 0.2694 0.1276 -5.1541 H 0 0 0 0 0 0 -6.5834 7.6599 -1.7836 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 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 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 M CHG 1 42 -1 M END > ZINC03953188 > 5_S_4_7_23_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > -44.8512 > 7.39864e-05 > 1 > 5_S_4_7_23_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > 5_S_4_7_23_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > ZINC03953188-1527 $$$$ ZINC03953192 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -2.5891 7.8855 5.6124 C 0 0 0 0 0 0 -1.1753 7.5699 5.1482 C 0 0 0 0 0 0 -0.5695 8.3668 4.4362 O 0 0 0 0 0 0 -0.6516 6.4109 5.5685 N 0 0 0 0 0 0 0.6378 5.8410 5.1610 C 0 0 1 0 0 0 0.6809 4.8617 5.6373 H 0 0 0 0 0 0 0.6932 5.5860 3.6328 C 0 0 0 0 0 0 -0.2176 4.0513 3.2948 S 0 0 0 0 0 0 -0.2090 4.0701 1.4751 C 0 0 0 0 0 0 -0.7306 2.7509 0.8656 C 0 0 1 0 0 0 -1.5736 2.3898 1.4557 H 0 0 0 0 0 0 -1.1697 2.8611 -0.6098 C 0 0 1 0 0 0 -0.5048 3.5482 -1.1335 H 0 0 0 0 0 0 -1.0102 1.4502 -1.2113 C 0 0 0 0 0 0 0.1488 0.7907 -0.4572 C 0 0 0 0 0 0 0.3121 1.6428 0.7890 C 0 0 0 0 0 0 1.2121 1.4571 1.6090 O 0 0 0 0 0 0 -2.5943 3.4022 -0.7750 C 0 0 0 0 0 0 -3.0829 4.0616 0.1657 O 0 0 0 0 0 0 1.8456 6.6154 5.7408 C 0 0 0 0 0 0 1.7653 7.5155 6.5803 O 0 0 0 0 0 0 3.0056 6.1214 5.2797 O 0 0 0 0 0 0 4.2221 6.7054 5.7073 C 0 0 0 0 0 0 -2.6400 7.9107 6.7005 H 0 0 0 0 0 0 -2.9039 8.8573 5.2314 H 0 0 0 0 0 0 -3.2858 7.1340 5.2402 H 0 0 0 0 0 0 -1.2337 5.8177 6.1349 H 0 0 0 0 0 0 1.7121 5.4372 3.2763 H 0 0 0 0 0 0 0.2788 6.4067 3.0479 H 0 0 0 0 0 0 0.8009 4.2768 1.1203 H 0 0 0 0 0 0 -0.8298 4.9058 1.1502 H 0 0 0 0 0 0 -0.8280 1.5019 -2.2846 H 0 0 0 0 0 0 -1.9241 0.8701 -1.0691 H 0 0 0 0 0 0 -0.0651 -0.2459 -0.1993 H 0 0 0 0 0 0 1.0707 0.8293 -1.0361 H 0 0 0 0 0 0 5.0636 6.1996 5.2343 H 0 0 0 0 0 0 4.2615 7.7612 5.4356 H 0 0 0 0 0 0 4.3353 6.6198 6.7888 H 0 0 0 0 0 0 -3.1656 3.1484 -1.8564 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 1 39 -1 M END > ZINC03953192 > 5_R_4_7_20_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > -41.9031 > 8.25365e-05 > 1 > 5_R_4_7_20_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > 5_R_4_7_20_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > ZINC03953192-1528 $$$$ ZINC03953194 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 1.6277 2.6052 7.2830 C 0 0 0 0 0 0 0.7744 3.7488 6.7553 C 0 0 0 0 0 0 -0.3492 3.9347 7.2206 O 0 0 0 0 0 0 1.3285 4.4945 5.8000 N 0 0 0 0 0 0 0.8214 5.7358 5.2352 C 0 0 2 0 0 0 -0.0923 6.0644 5.7323 H 0 0 0 0 0 0 0.6012 5.5808 3.7129 C 0 0 0 0 0 0 -0.5892 4.2470 3.3266 S 0 0 0 0 0 0 -0.3584 4.1252 1.5205 C 0 0 0 0 0 0 -1.0219 2.8785 0.8860 C 0 0 1 0 0 0 -2.0382 2.7791 1.2682 H 0 0 0 0 0 0 -1.0605 2.9045 -0.6623 C 0 0 1 0 0 0 -0.1544 3.3857 -1.0310 H 0 0 0 0 0 0 -1.0674 1.4350 -1.1256 C 0 0 0 0 0 0 -0.2927 0.6507 -0.0665 C 0 0 0 0 0 0 -0.2796 1.5683 1.1431 C 0 0 0 0 0 0 0.2913 1.2570 2.1876 O 0 0 0 0 0 0 -2.2446 3.6825 -1.2487 C 0 0 0 0 0 0 -2.8489 4.4884 -0.5131 O 0 0 0 0 0 0 1.9435 6.7560 5.4875 C 0 0 0 0 0 0 3.1207 6.3139 5.4790 O 0 0 0 0 0 0 2.5743 2.9867 7.6648 H 0 0 0 0 0 0 1.1109 2.0850 8.0888 H 0 0 0 0 0 0 1.8296 1.8927 6.4834 H 0 0 0 0 0 0 2.3270 4.4418 5.6365 H 0 0 0 0 0 0 1.5509 5.3607 3.2238 H 0 0 0 0 0 0 0.2376 6.5183 3.2910 H 0 0 0 0 0 0 0.7097 4.1238 1.3029 H 0 0 0 0 0 0 -0.7670 5.0317 1.0729 H 0 0 0 0 0 0 -0.6262 1.3359 -2.1172 H 0 0 0 0 0 0 -2.0910 1.0611 -1.1892 H 0 0 0 0 0 0 -0.7652 -0.3020 0.1693 H 0 0 0 0 0 0 0.7346 0.4699 -0.3803 H 0 0 0 0 0 0 -2.5238 3.4491 -2.4455 O 0 5 0 0 0 0 1.6256 7.9476 5.6839 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 2 34 -1 35 -1 M END > ZINC03953194 > 5_S_4_7_20_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > -13.6868 > 7.99216e-05 > 1 > 5_S_4_7_20_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > 5_S_4_7_20_6 > 10_S_9_16_12_11 > 12_R_18_10_14_13 > ZINC03953194-1529 $$$$ ZINC03954446 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.9226 -1.1937 6.8261 H 0 0 0 0 0 0 0.7412 -0.2561 6.0098 C 0 0 0 0 0 0 1.3274 0.2046 4.7581 C 0 0 0 0 0 0 0.9732 0.2183 3.4323 C 0 0 0 0 0 0 2.0539 0.8276 2.7666 N 0 0 0 0 0 0 3.0298 1.1780 3.6912 C 0 0 0 0 0 0 2.5540 0.7837 4.8968 C 0 0 0 0 0 0 3.2899 0.9898 6.0385 C 0 0 0 0 0 0 4.4870 1.5871 5.9197 N 0 0 0 0 0 0 4.8870 1.9485 4.6890 C 0 0 0 0 0 0 4.2130 1.7803 3.5419 N 0 0 0 0 0 0 2.7429 0.5709 7.2084 N 0 0 0 0 0 0 1.4388 -0.0749 7.1825 N 0 0 0 0 0 0 3.3773 0.6620 8.5169 C 0 0 0 0 0 0 2.1571 1.0723 1.2989 C 0 0 2 0 0 0 3.1556 0.7210 1.0293 H 0 0 0 0 0 0 1.9110 2.5613 1.0044 C 0 0 2 0 0 0 2.0206 3.1694 1.9044 H 0 0 0 0 0 0 0.4900 2.5689 0.4589 C 0 0 1 0 0 0 0.3300 3.3555 -0.2806 H 0 0 0 0 0 0 0.3198 1.1634 -0.1378 C 0 0 2 0 0 0 -0.7237 0.8470 -0.0950 H 0 0 0 0 0 0 1.1352 0.3349 0.6892 O 0 0 0 0 0 0 0.8338 1.0462 -1.5883 C 0 0 0 0 0 0 0.2806 -0.1077 -2.1909 O 0 0 0 0 0 0 -0.4436 2.7660 1.5095 O 0 0 0 0 0 0 2.8110 3.0505 0.0331 O 0 0 0 0 0 0 0.1018 -0.1246 2.8900 H 0 0 0 0 0 0 5.8520 2.4289 4.6163 H 0 0 0 0 0 0 1.0569 -0.3923 8.0613 H 0 0 0 0 0 0 2.6508 0.6766 9.3296 H 0 0 0 0 0 0 4.0558 -0.1786 8.6693 H 0 0 0 0 0 0 3.9692 1.5768 8.5874 H 0 0 0 0 0 0 0.5206 1.9098 -2.1762 H 0 0 0 0 0 0 1.9237 1.0113 -1.6262 H 0 0 0 0 0 0 0.6916 -0.2424 -3.0329 H 0 0 0 0 0 0 -1.3076 2.8136 1.1246 H 0 0 0 0 0 0 2.8376 3.9950 0.0930 H 0 0 0 0 0 0 -0.4586 -0.8490 5.9979 N 0 3 0 0 0 0 -0.9303 -0.9621 5.1102 H 0 0 0 0 0 0 1 39 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 39 2 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03954446 > 15_S_23_5_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > -8.39732 > 8.20752e-05 > 1 > 15_S_23_5_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 15_S_23_5_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > ZINC03954446-1530 $$$$ ZINC03955580 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2311 4.0121 -0.7154 C 0 0 0 0 0 0 0.7586 5.1801 -0.0935 C 0 0 0 0 0 0 0.2402 5.2011 1.1493 N 0 0 0 0 0 0 0.1571 4.0326 1.8163 C 0 0 0 0 0 0 0.5978 2.8106 1.2832 C 0 0 0 0 0 0 1.1415 2.7956 -0.0150 C 0 0 0 0 0 0 1.6305 1.4939 -0.6311 C 0 0 0 0 0 0 0.6736 0.3989 -0.5616 N 0 0 0 0 0 0 -0.6241 0.4433 -0.8842 C 0 0 0 0 0 0 -1.1171 1.3963 -1.4838 O 0 0 0 0 0 0 -1.5248 -0.7623 -0.5405 C 0 0 2 0 0 0 -2.1450 -0.8723 -1.4311 H 0 0 0 0 0 0 -2.4935 -0.4900 0.6587 C 0 0 0 0 0 0 -3.2362 -1.7759 1.1553 C 0 0 0 0 0 0 -2.3697 -3.0695 1.0323 C 0 0 1 0 0 0 -2.8729 -3.9752 1.3750 H 0 0 0 0 0 0 -1.8583 -3.1545 -0.3997 C 0 0 0 0 0 0 -0.8708 -2.0739 -0.3240 N 0 0 0 0 0 0 -0.2102 -2.2474 0.8440 C 0 0 0 0 0 0 0.8383 -1.6809 1.1578 O 0 0 0 0 0 0 -1.0657 -2.8966 1.6267 N 0 0 0 0 0 0 -1.0177 -2.7049 2.9977 O 0 0 0 0 0 0 -0.3421 -4.0069 3.8027 S 0 0 0 0 0 0 -0.2437 -3.5312 5.1889 O 0 0 0 0 0 0 -1.3371 -5.0656 3.5725 O 0 0 0 0 0 0 1.6318 4.0521 -1.7167 H 0 0 0 0 0 0 0.8051 6.1287 -0.6078 H 0 0 0 0 0 0 -0.2680 4.0748 2.8082 H 0 0 0 0 0 0 0.5099 1.8993 1.8588 H 0 0 0 0 0 0 2.5423 1.1873 -0.1178 H 0 0 0 0 0 0 1.8946 1.6547 -1.6767 H 0 0 0 0 0 0 0.9566 -0.4025 0.0067 H 0 0 0 0 0 0 -1.9187 -0.0832 1.4937 H 0 0 0 0 0 0 -3.2109 0.2890 0.3984 H 0 0 0 0 0 0 -4.1489 -1.9120 0.5750 H 0 0 0 0 0 0 -3.5526 -1.6419 2.1908 H 0 0 0 0 0 0 -2.6437 -3.0067 -1.1420 H 0 0 0 0 0 0 -1.3775 -4.1146 -0.6072 H 0 0 0 0 0 0 0.9373 -4.2178 3.1104 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 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 22 23 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC03955580 > 11_S_18_9_13_12 > 15_S_21_17_14_16 > -54.4312 > 9.5302e-05 > 1 > 11_S_18_9_13_12 > 15_S_21_17_14_16 > 11_S_18_9_13_12 > 15_S_21_17_14_16 > ZINC03955580-1531 $$$$ ZINC03955655 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7518 -1.0208 5.6500 C 0 0 0 0 0 0 5.7423 -1.5380 6.5083 C 0 0 0 0 0 0 5.5611 -2.7805 7.1583 C 0 0 0 0 0 0 4.3639 -3.4954 6.9268 C 0 0 0 0 0 0 3.3722 -2.9809 6.0685 C 0 0 0 0 0 0 3.5568 -1.7400 5.4264 C 0 0 0 0 0 0 2.5824 -1.2828 4.6145 N 0 0 0 0 0 0 2.5234 -0.0112 3.9156 C 0 0 1 0 0 0 3.4719 0.1491 3.3974 H 0 0 0 0 0 0 1.4070 0.0651 2.8851 C 0 0 0 0 0 0 1.2126 1.5805 2.7021 C 0 0 1 0 0 0 1.9140 1.9876 1.9728 H 0 0 0 0 0 0 2.2449 1.1779 4.8408 C 0 0 0 0 0 0 -0.2380 1.9246 2.3430 C 0 0 0 0 0 0 -0.9134 2.4604 3.2192 O 0 0 0 0 0 0 -0.7304 1.6457 1.1197 N 0 0 0 0 0 0 0.0225 1.1355 -0.0273 C 0 0 0 0 0 0 -0.8820 1.3712 -1.2367 C 0 0 0 0 0 0 -2.2903 1.3153 -0.6579 C 0 0 0 0 0 0 -2.1429 1.8466 0.7727 C 0 0 1 0 0 0 -2.3641 2.9149 0.7997 H 0 0 0 0 0 0 -3.0587 1.1788 1.7169 C 0 0 0 0 0 0 -3.7637 0.6465 2.4605 N 0 0 0 0 0 0 6.6015 -3.3195 8.0594 N 0 3 0 0 0 0 6.3982 -4.4052 8.5914 O 0 0 0 0 0 0 7.6151 -2.6507 8.2319 O 0 5 0 0 0 0 4.9401 -0.0747 5.1684 H 0 0 0 0 0 0 6.6531 -0.9781 6.6673 H 0 0 0 0 0 0 4.2036 -4.4484 7.4113 H 0 0 0 0 0 0 2.4701 -3.5563 5.9167 H 0 0 0 0 0 0 1.8417 -1.9514 4.4334 H 0 0 0 0 0 0 0.4979 -0.4022 3.2726 H 0 0 0 0 0 0 1.6713 -0.4435 1.9567 H 0 0 0 0 0 0 3.1629 1.6032 5.2492 H 0 0 0 0 0 0 1.6155 0.8828 5.6831 H 0 0 0 0 0 0 0.1996 0.0661 0.1006 H 0 0 0 0 0 0 0.9851 1.6298 -0.1660 H 0 0 0 0 0 0 -0.6969 2.3627 -1.6542 H 0 0 0 0 0 0 -0.7246 0.6436 -2.0349 H 0 0 0 0 0 0 -3.0134 1.8839 -1.2447 H 0 0 0 0 0 0 -2.6338 0.2791 -0.6354 H 0 0 0 0 0 0 1.5020 2.1652 4.0308 N 0 3 0 0 0 0 0.5779 2.3271 4.4275 H 0 0 0 0 0 0 1.9793 3.0497 3.9473 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 24 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 42 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 3 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 3 24 1 26 -1 42 1 M END > ZINC03955655 > 8_S_7_13_10_9 > 11_S_42_14_10_12 > 20_S_16_22_19_21 > 19.9248 > 5.35949e-05 > 1 > 8_S_7_13_10_9 > 11_S_42_14_10_12 > 20_S_16_22_19_21 > 8_S_7_13_10_9 > 11_S_42_14_10_12 > 20_S_16_22_19_21 > ZINC03955655-1532 $$$$ ZINC03956434 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -9.9919 4.7769 -0.7175 C 0 0 0 0 0 0 -9.4924 3.4676 -1.3532 C 0 0 0 0 0 0 -9.1616 3.6601 -2.8472 C 0 0 0 0 0 0 -8.2178 1.3979 -0.7862 C 0 0 0 0 0 0 -7.1972 0.7695 0.1839 C 0 0 0 0 0 0 -5.8971 1.5206 0.1334 C 0 0 0 0 0 0 -4.8134 0.8614 -0.0760 N 0 0 0 0 0 0 -3.6091 1.4866 -0.1001 N 0 0 0 0 0 0 -2.4666 0.8999 -0.4904 C 0 0 0 0 0 0 -2.3868 -0.2786 -0.8286 O 0 0 0 0 0 0 -1.2490 1.7721 -0.4255 C 0 0 0 0 0 0 0.0170 1.1920 -0.1703 C 0 0 0 0 0 0 1.1693 2.0021 -0.1172 C 0 0 0 0 0 0 1.0553 3.3859 -0.3234 C 0 0 0 0 0 0 -0.1913 3.9665 -0.5933 C 0 0 0 0 0 0 -1.3440 3.1669 -0.6561 C 0 0 0 0 0 0 -0.2458 5.3092 -0.7902 O 0 0 0 0 0 0 2.1725 4.1583 -0.2638 O 0 0 0 0 0 0 2.4082 1.4828 0.1316 O 0 0 0 0 0 0 -6.0055 3.0195 0.3070 C 0 0 0 0 0 0 -7.0668 3.5858 -0.6629 C 0 0 0 0 0 0 -9.2587 5.5816 -0.7804 H 0 0 0 0 0 0 -10.8894 5.1327 -1.2272 H 0 0 0 0 0 0 -10.2586 4.6448 0.3321 H 0 0 0 0 0 0 -10.3342 2.7738 -1.2984 H 0 0 0 0 0 0 -8.3892 4.4124 -3.0111 H 0 0 0 0 0 0 -8.8382 2.7348 -3.3248 H 0 0 0 0 0 0 -10.0444 3.9987 -3.3926 H 0 0 0 0 0 0 -7.9008 1.2112 -1.8143 H 0 0 0 0 0 0 -9.1776 0.8930 -0.6634 H 0 0 0 0 0 0 -7.0459 -0.2841 -0.0627 H 0 0 0 0 0 0 -7.5848 0.7871 1.2035 H 0 0 0 0 0 0 -3.5716 2.4427 0.2131 H 0 0 0 0 0 0 0.0906 0.1240 -0.0163 H 0 0 0 0 0 0 -2.2848 3.6390 -0.8930 H 0 0 0 0 0 0 0.6532 5.6165 -0.7166 H 0 0 0 0 0 0 2.8878 3.5570 -0.0836 H 0 0 0 0 0 0 2.4174 0.5397 0.2103 H 0 0 0 0 0 0 -6.2894 3.2390 1.3374 H 0 0 0 0 0 0 -5.0594 3.5352 0.1422 H 0 0 0 0 0 0 -6.6838 3.5138 -1.6828 H 0 0 0 0 0 0 -7.1992 4.6484 -0.4580 H 0 0 0 0 0 0 -8.3741 2.8660 -0.5633 N 0 3 1 0 0 0 -8.6703 2.9536 0.3998 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 43 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 4 43 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 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 34 1 0 0 0 13 14 1 0 0 0 13 19 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 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03956434 > 11.7881 > 6.73827e-05 > 1 > 43_S_2_21_4_44 > 43_S_2_21_4_44 > ZINC03956434-1533 $$$$ ZINC03956444 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -9.4547 3.2301 -1.6971 C 0 0 0 0 0 0 -8.2719 1.3690 -0.5862 C 0 0 0 0 0 0 -7.2635 0.9732 0.5107 C 0 0 0 0 0 0 -5.9600 1.6939 0.3102 C 0 0 0 0 0 0 -4.8749 1.0049 0.2872 N 0 0 0 0 0 0 -3.6661 1.6066 0.1490 N 0 0 0 0 0 0 -2.5059 0.9405 0.0378 C 0 0 0 0 0 0 -2.4320 -0.2822 -0.0610 O 0 0 0 0 0 0 -1.2823 1.8018 -0.0687 C 0 0 0 0 0 0 -0.1466 1.3221 -0.7656 C 0 0 0 0 0 0 1.0101 2.1203 -0.8711 C 0 0 0 0 0 0 1.0312 3.3934 -0.2807 C 0 0 0 0 0 0 -0.0814 3.8704 0.4253 C 0 0 0 0 0 0 -1.2344 3.0775 0.5470 C 0 0 0 0 0 0 -0.0081 5.1085 0.9785 O 0 0 0 0 0 0 2.1488 4.1588 -0.3980 O 0 0 0 0 0 0 2.1240 1.6953 -1.5382 O 0 0 0 0 0 0 -6.0638 3.1931 0.1336 C 0 0 0 0 0 0 -7.1199 3.5285 -0.9439 C 0 0 0 0 0 0 -10.4177 2.7754 -1.4582 H 0 0 0 0 0 0 -9.6003 4.3116 -1.7139 H 0 0 0 0 0 0 -9.1734 2.9126 -2.7030 H 0 0 0 0 0 0 -7.9469 0.9593 -1.5455 H 0 0 0 0 0 0 -9.2382 0.9110 -0.3673 H 0 0 0 0 0 0 -7.1127 -0.1089 0.5080 H 0 0 0 0 0 0 -7.6628 1.2184 1.4958 H 0 0 0 0 0 0 -3.6378 2.6124 0.1751 H 0 0 0 0 0 0 -0.1751 0.3393 -1.2159 H 0 0 0 0 0 0 -2.0626 3.4615 1.1228 H 0 0 0 0 0 0 0.8701 5.4258 0.7895 H 0 0 0 0 0 0 2.7677 3.6316 -0.8924 H 0 0 0 0 0 0 2.0687 0.8000 -1.8400 H 0 0 0 0 0 0 -6.3505 3.6428 1.0855 H 0 0 0 0 0 0 -5.1148 3.6543 -0.1400 H 0 0 0 0 0 0 -6.7400 3.2400 -1.9268 H 0 0 0 0 0 0 -7.2684 4.6095 -0.9771 H 0 0 0 0 0 0 -8.4244 2.8472 -0.7013 N 0 3 1 0 0 0 -8.7660 3.1743 0.1935 H 0 0 0 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 37 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 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 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 19 37 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03956444 > 5.26788 > 6.85288e-05 > 1 > 37_S_19_2_1_38 > 37_S_19_2_1_38 > ZINC03956444-1534 $$$$ ZINC03960775 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -8.2780 2.2344 0.1102 C 0 0 0 0 0 0 -7.1378 2.0070 1.1189 C 0 0 2 0 0 0 -7.0003 0.9281 1.1865 H 0 0 0 0 0 0 -7.5036 2.5141 2.5275 C 0 0 0 0 0 0 -8.5807 1.7667 3.0576 O 0 0 0 0 0 0 -5.8314 2.6352 0.6341 C 0 0 0 0 0 0 -5.7878 4.0252 0.3833 C 0 0 0 0 0 0 -4.6029 4.6263 -0.0744 C 0 0 0 0 0 0 -3.4564 3.8534 -0.3148 C 0 0 0 0 0 0 -3.4817 2.4650 -0.0746 C 0 0 0 0 0 0 -4.6638 1.8522 0.4226 C 0 0 0 0 0 0 -4.6934 0.5011 0.6625 O 0 0 0 0 0 0 -4.3719 0.1492 2.0006 C 0 0 0 0 0 0 -2.2421 1.6766 -0.3610 C 0 0 0 0 0 0 -2.0648 1.2597 -1.5105 O 0 0 0 0 0 0 -1.3842 1.5618 0.7296 N 0 0 0 0 0 0 -0.2735 0.9097 0.6550 C 0 0 0 0 0 0 0.2489 0.2388 -0.4241 N 0 0 0 0 0 0 0.5218 0.8468 1.7672 N 0 0 0 0 0 0 -4.5833 6.3777 -0.4397 S 0 0 0 0 0 0 -5.6629 7.0199 0.3233 O 0 0 0 0 0 0 -3.2012 6.8611 -0.3179 O 0 0 0 0 0 0 -5.0367 6.4643 -2.2003 C 0 0 0 0 0 0 -8.0099 1.8468 -0.8728 H 0 0 0 0 0 0 -9.1848 1.7184 0.4270 H 0 0 0 0 0 0 -8.5251 3.2899 0.0011 H 0 0 0 0 0 0 -6.6498 2.4075 3.1983 H 0 0 0 0 0 0 -7.7641 3.5733 2.5079 H 0 0 0 0 0 0 -8.8077 2.1158 3.9068 H 0 0 0 0 0 0 -6.6595 4.6443 0.5380 H 0 0 0 0 0 0 -2.5582 4.3262 -0.6859 H 0 0 0 0 0 0 -4.3213 -0.9359 2.0883 H 0 0 0 0 0 0 -3.4069 0.5537 2.3067 H 0 0 0 0 0 0 -5.1291 0.5050 2.6992 H 0 0 0 0 0 0 1.1168 -0.2659 -0.4744 H 0 0 0 0 0 0 -0.2734 0.2431 -1.2975 H 0 0 0 0 0 0 1.4132 0.3857 1.8320 H 0 0 0 0 0 0 0.2527 1.3190 2.6170 H 0 0 0 0 0 0 -6.0245 6.0289 -2.3322 H 0 0 0 0 0 0 -5.0451 7.5103 -2.4983 H 0 0 0 0 0 0 -4.2981 5.9160 -2.7810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 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 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03960775 > 2_S_4_6_1_3 > -54.4681 > 0.000118542 > 1 > 2_S_4_6_1_3 > 2_S_4_6_1_3 > ZINC03960775-1535 $$$$ ZINC03962757 3D Structure written by MMmdl. 48 48 0 0 1 0 999 V2000 -5.3436 -0.0263 4.9007 C 0 0 0 0 0 0 -5.6173 1.4703 5.1610 C 0 0 0 0 0 0 -4.6005 1.9869 6.1933 C 0 0 0 0 0 0 -7.0421 1.7045 5.7064 C 0 0 0 0 0 0 -5.3608 2.2649 3.9951 O 0 0 0 0 0 0 -6.0289 2.1454 2.8289 C 0 0 0 0 0 0 -6.9506 1.3657 2.5912 O 0 0 0 0 0 0 -5.5112 3.0611 1.9420 N 0 0 0 0 0 0 -5.9180 3.2320 0.5471 C 0 0 2 0 0 0 -6.0431 2.2523 0.0829 H 0 0 0 0 0 0 -4.8081 4.0164 -0.1916 C 0 0 0 0 0 0 -3.4504 3.3316 -0.1891 C 0 0 0 0 0 0 -3.2485 2.1589 -0.9443 C 0 0 0 0 0 0 -1.9970 1.5143 -0.9322 C 0 0 0 0 0 0 -0.9337 2.0317 -0.1625 C 0 0 0 0 0 0 -1.1351 3.2150 0.5831 C 0 0 0 0 0 0 -2.3865 3.8600 0.5703 C 0 0 0 0 0 0 0.2461 1.3870 -0.1708 N 0 0 0 0 0 0 1.5439 1.4604 0.9404 S 0 0 0 0 0 0 2.3360 0.2569 0.6665 O 0 0 0 0 0 0 2.1128 2.8072 0.8207 O 0 0 0 0 0 0 0.9664 1.3332 2.4945 O 0 0 0 0 0 0 -7.2628 3.9833 0.4598 C 0 0 0 0 0 0 -7.3463 5.0764 -0.0962 O 0 0 0 0 0 0 -8.3191 3.3973 1.0320 N 0 0 0 0 0 0 -9.6593 3.9629 1.0554 C 0 0 0 0 0 0 -4.3440 -0.1818 4.4934 H 0 0 0 0 0 0 -5.4173 -0.6057 5.8214 H 0 0 0 0 0 0 -6.0556 -0.4581 4.1972 H 0 0 0 0 0 0 -4.7446 3.0489 6.3959 H 0 0 0 0 0 0 -4.6903 1.4568 7.1421 H 0 0 0 0 0 0 -3.5764 1.8577 5.8410 H 0 0 0 0 0 0 -7.8085 1.3267 5.0296 H 0 0 0 0 0 0 -7.1855 1.1978 6.6612 H 0 0 0 0 0 0 -7.2369 2.7657 5.8648 H 0 0 0 0 0 0 -4.7603 3.6305 2.2954 H 0 0 0 0 0 0 -4.7077 5.0186 0.2296 H 0 0 0 0 0 0 -5.0989 4.1672 -1.2330 H 0 0 0 0 0 0 -4.0547 1.7469 -1.5342 H 0 0 0 0 0 0 -1.8681 0.6151 -1.5169 H 0 0 0 0 0 0 -0.3358 3.6534 1.1614 H 0 0 0 0 0 0 -2.5217 4.7660 1.1432 H 0 0 0 0 0 0 0.3415 0.6090 -0.8007 H 0 0 0 0 0 0 1.1568 2.1552 2.9120 H 0 0 0 0 0 0 -8.1515 2.5156 1.5080 H 0 0 0 0 0 0 -10.3426 3.2960 1.5810 H 0 0 0 0 0 0 -9.6610 4.9280 1.5641 H 0 0 0 0 0 0 -10.0335 4.1100 0.0412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 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 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03962757 > 9_R_8_23_11_10 > -100.775 > 5.56623e-05 > 1 > 9_R_8_23_11_10 > 9_R_8_23_11_10 > ZINC03962757-1536 $$$$ ZINC03963235 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.9771 0.1497 -4.4597 C 0 0 0 0 0 0 0.9966 1.2757 -4.7521 C 0 0 0 0 0 0 0.9572 1.7939 -5.8639 O 0 0 0 0 0 0 0.2043 1.6609 -3.7494 N 0 0 0 0 0 0 -0.7725 2.7407 -3.8521 C 0 0 0 0 0 0 -1.6036 2.8715 -2.5817 C 0 0 0 0 0 0 -3.0060 2.7255 -2.6517 C 0 0 0 0 0 0 -3.8047 2.7551 -1.4836 C 0 0 0 0 0 0 -3.1746 2.9029 -0.2263 C 0 0 0 0 0 0 -1.7764 3.0443 -0.1429 C 0 0 0 0 0 0 -0.9951 3.0828 -1.3233 C 0 0 0 0 0 0 0.3327 3.2788 -1.2136 N 0 0 0 0 0 0 1.0628 3.0009 0.0194 C 0 0 1 0 0 0 1.7647 3.8242 0.1618 H 0 0 0 0 0 0 0.1827 3.0027 1.2916 C 0 0 0 0 0 0 0.6869 2.9056 2.4047 O 0 0 0 0 0 0 -1.1454 3.0979 1.1281 N 0 0 0 0 0 0 1.8909 1.7074 -0.1649 C 0 0 0 0 0 0 1.1078 0.6529 -0.7148 O 0 0 0 0 0 0 -5.2715 2.6043 -1.5714 N 0 3 0 0 0 0 -5.9156 2.6123 -0.5274 O 0 0 0 0 0 0 -5.7747 2.4774 -2.6824 O 0 5 0 0 0 0 1.4549 -0.8063 -4.4284 H 0 0 0 0 0 0 2.7392 0.0983 -5.2376 H 0 0 0 0 0 0 2.4753 0.3068 -3.5026 H 0 0 0 0 0 0 0.3152 1.2041 -2.8497 H 0 0 0 0 0 0 -1.4190 2.5630 -4.7136 H 0 0 0 0 0 0 -0.2556 3.6834 -4.0402 H 0 0 0 0 0 0 -3.4776 2.5732 -3.6125 H 0 0 0 0 0 0 -3.7706 2.8888 0.6747 H 0 0 0 0 0 0 0.8703 3.1508 -2.0584 H 0 0 0 0 0 0 -1.7118 3.1142 1.9601 H 0 0 0 0 0 0 2.3298 1.3862 0.7820 H 0 0 0 0 0 0 2.7265 1.8989 -0.8395 H 0 0 0 0 0 0 0.4830 0.3808 -0.0574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03963235 > 13_R_12_15_18_14 > -4.62532 > 6.38202e-05 > 1 > 13_R_12_15_18_14 > 13_R_12_15_18_14 > ZINC03963235-1537 $$$$ ZINC03963237 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.2242 3.3831 0.2644 C 0 0 0 0 0 0 1.0132 1.9425 0.2157 N 0 0 0 0 0 0 -0.1827 1.3929 -0.0056 C 0 0 0 0 0 0 -1.2060 2.0427 -0.1853 O 0 0 0 0 0 0 -0.1541 0.0600 -0.0057 N 0 0 0 0 0 0 -1.3421 -0.7554 -0.2144 C 0 0 0 0 0 0 -1.0339 -2.2438 -0.1283 C 0 0 0 0 0 0 -1.0389 -3.0111 -1.3131 C 0 0 0 0 0 0 -0.7581 -4.3972 -1.2907 C 0 0 0 0 0 0 -0.4661 -5.0154 -0.0539 C 0 0 0 0 0 0 -0.4531 -4.2624 1.1357 C 0 0 0 0 0 0 -0.7362 -2.8735 1.1042 C 0 0 0 0 0 0 -0.7074 -2.1777 2.2586 N 0 0 0 0 0 0 -0.4269 -2.7739 3.5647 C 0 0 0 0 0 0 -0.1175 -4.2797 3.5461 C 0 0 0 0 0 0 0.1542 -4.8747 4.5821 O 0 0 0 0 0 0 -0.1518 -4.9074 2.3635 N 0 0 0 0 0 0 -0.7671 -5.1874 -2.5388 N 0 3 0 0 0 0 -1.0158 -4.6060 -3.5896 O 0 0 0 0 0 0 -0.5213 -6.3868 -2.4645 O 0 5 0 0 0 0 2.2725 3.6109 0.4563 H 0 0 0 0 0 0 0.9390 3.8461 -0.6818 H 0 0 0 0 0 0 0.6235 3.8337 1.0563 H 0 0 0 0 0 0 1.8164 1.3530 0.3575 H 0 0 0 0 0 0 0.7119 -0.4242 0.1607 H 0 0 0 0 0 0 -2.1013 -0.4988 0.5272 H 0 0 0 0 0 0 -1.7768 -0.5134 -1.1862 H 0 0 0 0 0 0 -1.2620 -2.5311 -2.2557 H 0 0 0 0 0 0 -0.2501 -6.0736 -0.0242 H 0 0 0 0 0 0 -0.9714 -1.2032 2.2456 H 0 0 0 0 0 0 -1.2830 -2.6094 4.2198 H 0 0 0 0 0 0 0.4192 -2.2557 4.0171 H 0 0 0 0 0 0 0.0485 -5.8936 2.3663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03963237 > -23.6412 > 9.81961e-05 > 1 > ZINC03963237-1538 $$$$ ZINC03963953 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -7.2929 2.9855 -1.7908 C 0 0 0 0 0 0 -7.6364 1.8285 -0.8618 C 0 0 0 0 0 0 -6.7579 1.1755 -0.0458 C 0 0 0 0 0 0 -7.2048 0.0566 0.8185 C 0 0 0 0 0 0 -6.5472 -0.6211 1.6077 O 0 0 0 0 0 0 -8.5636 -0.2333 0.6985 N 0 0 0 0 0 0 -8.9231 -0.9876 1.2636 H 0 0 0 0 0 0 -9.4649 0.4215 -0.1263 C 0 0 0 0 0 0 -10.6452 0.1056 -0.1732 O 0 0 0 0 0 0 -8.9673 1.4605 -0.9023 N 0 0 0 0 0 0 -9.6475 1.9183 -1.4943 H 0 0 0 0 0 0 -5.3302 1.5213 0.0334 C 0 0 0 0 0 0 -4.4013 0.9782 0.7430 N 0 0 0 0 0 0 -3.1444 1.4758 0.6651 N 0 0 0 0 0 0 -2.1072 0.9139 1.3068 C 0 0 0 0 0 0 -2.1927 -0.1056 1.9913 O 0 0 0 0 0 0 -0.7280 1.5817 1.2276 C 0 0 2 0 0 0 -0.8483 2.6648 1.2874 H 0 0 0 0 0 0 0.0591 1.2090 -0.0635 C 0 0 0 0 0 0 1.5283 1.6808 -0.0115 C 0 0 0 0 0 0 -0.5953 1.7460 -1.3529 C 0 0 0 0 0 0 -6.5447 2.6807 -2.5234 H 0 0 0 0 0 0 -8.1652 3.3381 -2.3432 H 0 0 0 0 0 0 -6.9027 3.8311 -1.2234 H 0 0 0 0 0 0 -5.0759 2.3554 -0.6198 H 0 0 0 0 0 0 -3.0308 2.2936 0.0833 H 0 0 0 0 0 0 0.0766 0.1198 -0.1532 H 0 0 0 0 0 0 1.6028 2.7608 0.1270 H 0 0 0 0 0 0 2.1039 1.1947 0.7761 H 0 0 0 0 0 0 2.0432 1.4456 -0.9453 H 0 0 0 0 0 0 -1.5751 1.3041 -1.5366 H 0 0 0 0 0 0 -0.7087 2.8309 -1.3318 H 0 0 0 0 0 0 0.0103 1.5040 -2.2283 H 0 0 0 0 0 0 -0.4341 1.5237 3.2493 H 0 0 0 0 0 0 -0.1585 0.1330 2.4686 H 0 0 0 0 0 0 0.0038 1.1343 2.4279 N 0 3 0 0 0 0 0.9855 1.3526 2.3831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 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 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 34 36 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03963953 > 17_S_36_15_19_18 > -9.36052 > 7.28623e-05 > 1 > 17_S_36_15_19_18 > 17_S_36_15_19_18 > ZINC03963953-1539 $$$$ ZINC03965323 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.8883 1.8414 -0.1794 C 0 0 0 0 0 0 0.0153 1.0293 -0.9289 C 0 0 0 0 0 0 0.0759 -0.3723 -0.8040 C 0 0 0 0 0 0 1.0128 -0.9701 0.0661 C 0 0 0 0 0 0 1.8830 -0.1519 0.8172 C 0 0 0 0 0 0 1.8221 1.2503 0.6936 C 0 0 0 0 0 0 1.0644 -2.4868 0.2149 C 0 0 0 0 0 0 1.1211 -3.2645 -1.0180 N 0 0 0 0 0 0 1.8045 -3.0146 -2.1425 C 0 0 0 0 0 0 2.6161 -2.0980 -2.2491 O 0 0 0 0 0 0 1.5020 -3.9348 -3.2707 C 0 0 2 0 0 0 0.8261 -3.5491 -4.0311 H 0 0 0 0 0 0 1.5405 -5.4238 -3.0089 C 0 0 1 0 0 0 0.7258 -5.9191 -3.5388 H 0 0 0 0 0 0 2.6539 -4.7623 -3.8033 C 0 0 1 0 0 0 3.6183 -4.5865 -3.3301 H 0 0 0 0 0 0 2.7277 -5.5494 -5.0967 C 0 0 0 0 0 0 2.2907 -5.0439 -6.1444 O 0 0 0 0 0 0 2.1008 -6.3004 -1.9041 C 0 0 1 0 0 0 2.9721 -5.8265 -1.4524 H 0 0 0 0 0 0 1.1052 -6.6569 -0.8019 C 0 0 0 0 0 0 1.3329 -7.7161 -0.1775 O 0 0 0 0 0 0 0.8463 2.9156 -0.2805 H 0 0 0 0 0 0 -0.6964 1.4774 -1.6064 H 0 0 0 0 0 0 -0.5884 -0.9952 -1.3855 H 0 0 0 0 0 0 2.6064 -0.5992 1.4826 H 0 0 0 0 0 0 2.4974 1.8707 1.2637 H 0 0 0 0 0 0 1.9277 -2.7670 0.8189 H 0 0 0 0 0 0 0.1847 -2.8094 0.7723 H 0 0 0 0 0 0 0.5785 -4.1350 -0.9941 H 0 0 0 0 0 0 1.6449 -8.0807 -2.6743 H 0 0 0 0 0 0 2.9334 -7.3629 -3.4391 H 0 0 0 0 0 0 3.1314 -6.7298 -4.9350 O 0 5 0 0 0 0 0.1360 -5.8963 -0.6050 O 0 5 0 0 0 0 2.4970 -7.5637 -2.5327 N 0 3 0 0 0 0 3.0864 -8.0706 -1.8956 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 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 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 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 31 35 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 M CHG 3 33 -1 34 -1 35 1 M END > ZINC03965323 > 11_R_9_15_13_12 > 13_S_19_15_11_14 > 15_R_17_11_13_16 > 19_S_35_21_13_20 > -171.289 > 0.0001819 > 1 > 11_R_9_15_13_12 > 13_S_19_15_11_14 > 15_R_17_11_13_16 > 19_S_35_21_13_20 > 11_R_9_15_13_12 > 13_S_19_15_11_14 > 15_R_17_11_13_16 > 19_S_35_21_13_20 > ZINC03965323-1540 $$$$ ZINC03965327 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.8456 0.3214 -0.9916 C 0 0 0 0 0 0 -0.3773 -0.1497 -1.5079 C 0 0 0 0 0 0 -1.5120 0.6849 -1.5053 C 0 0 0 0 0 0 -1.4271 1.9934 -0.9855 C 0 0 0 0 0 0 -0.2006 2.4636 -0.4716 C 0 0 0 0 0 0 0.9337 1.6285 -0.4741 C 0 0 0 0 0 0 -2.6471 2.8952 -0.9875 C 0 0 0 0 0 0 -2.7826 3.6817 -2.2999 C 0 0 0 0 0 0 -3.9704 4.5224 -2.2958 N 0 0 0 0 0 0 -4.0594 5.7312 -1.7303 C 0 0 0 0 0 0 -3.1176 6.2450 -1.1288 O 0 0 0 0 0 0 -5.3856 6.3926 -1.8467 C 0 0 2 0 0 0 -6.0075 6.3716 -0.9540 H 0 0 0 0 0 0 -6.0555 6.4327 -3.2023 C 0 0 1 0 0 0 -7.1290 6.2722 -3.0946 H 0 0 0 0 0 0 -5.4280 7.6907 -2.6258 C 0 0 1 0 0 0 -4.4727 8.0387 -3.0146 H 0 0 0 0 0 0 -6.5309 8.7296 -2.6608 C 0 0 0 0 0 0 -7.0762 9.0760 -1.5993 O 0 0 0 0 0 0 -5.5984 6.1947 -4.6297 C 0 0 1 0 0 0 -4.5440 6.4493 -4.7356 H 0 0 0 0 0 0 -5.8180 4.7723 -5.1421 C 0 0 0 0 0 0 -5.9577 4.6478 -6.3786 O 0 0 0 0 0 0 1.7159 -0.3182 -0.9952 H 0 0 0 0 0 0 -0.4469 -1.1501 -1.9091 H 0 0 0 0 0 0 -2.4474 0.3218 -1.9074 H 0 0 0 0 0 0 -0.1289 3.4681 -0.0784 H 0 0 0 0 0 0 1.8709 1.9938 -0.0806 H 0 0 0 0 0 0 -3.5397 2.2907 -0.8214 H 0 0 0 0 0 0 -2.5831 3.5839 -0.1436 H 0 0 0 0 0 0 -1.8941 4.2910 -2.4745 H 0 0 0 0 0 0 -2.8622 2.9946 -3.1431 H 0 0 0 0 0 0 -4.7638 4.1940 -2.8600 H 0 0 0 0 0 0 -6.5233 7.9785 -5.0094 H 0 0 0 0 0 0 -5.9766 7.1336 -6.3855 H 0 0 0 0 0 0 -6.8643 9.0583 -3.8283 O 0 5 0 0 0 0 -5.8607 3.8412 -4.3129 O 0 5 0 0 0 0 -6.4069 7.0741 -5.4792 N 0 3 0 0 0 0 -7.3014 6.6212 -5.5701 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 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 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 34 38 1 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 M CHG 3 36 -1 37 -1 38 1 M END > ZINC03965327 > 12_R_10_16_14_13 > 14_S_20_16_12_15 > 16_R_18_12_14_17 > 20_S_38_22_14_21 > -165.207 > 0.00011454 > 1 > 12_R_10_16_14_13 > 14_S_20_16_12_15 > 16_R_18_12_14_17 > 20_S_38_22_14_21 > 12_R_10_16_14_13 > 14_S_20_16_12_15 > 16_R_18_12_14_17 > 20_S_38_22_14_21 > ZINC03965327-1541 $$$$ ZINC03968800 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -2.9434 -0.3405 1.2328 C 0 0 0 0 0 0 -1.7754 0.2617 0.6953 O 0 0 0 0 0 0 -0.7341 -0.5561 0.3046 C 0 0 0 0 0 0 -0.7562 -1.9690 0.4166 C 0 0 0 0 0 0 0.3382 -2.7552 0.0002 C 0 0 0 0 0 0 1.4733 -2.1072 -0.5329 C 0 0 0 0 0 0 1.5081 -0.7061 -0.6496 C 0 0 0 0 0 0 0.4073 0.0790 -0.2316 C 0 0 0 0 0 0 0.3706 1.4538 -0.3152 O 0 0 0 0 0 0 1.5045 2.1391 -0.8431 C 0 0 0 0 0 0 1.2244 3.6431 -0.8261 C 0 0 0 0 0 0 2.0487 4.4490 -1.2405 O 0 0 0 0 0 0 0.0515 4.0373 -0.3440 N 0 0 0 0 0 0 0.2491 -4.2176 0.1782 C 0 0 0 0 0 0 1.2470 -5.1037 0.3992 C 0 0 0 0 0 0 2.6123 -4.7141 0.5480 C 0 0 0 0 0 0 3.7370 -4.4610 0.6661 N 0 0 0 0 0 0 0.9239 -6.5275 0.5123 C 0 0 0 0 0 0 -0.2026 -7.0053 0.4253 O 0 0 0 0 0 0 1.9511 -7.3493 0.7270 N 0 0 0 0 0 0 -3.6652 0.4368 1.4835 H 0 0 0 0 0 0 -3.4164 -1.0081 0.5114 H 0 0 0 0 0 0 -2.7229 -0.8918 2.1479 H 0 0 0 0 0 0 -1.6146 -2.4750 0.8304 H 0 0 0 0 0 0 2.3279 -2.6646 -0.8843 H 0 0 0 0 0 0 2.3959 -0.2577 -1.0680 H 0 0 0 0 0 0 2.3932 1.9415 -0.2420 H 0 0 0 0 0 0 1.7010 1.8312 -1.8712 H 0 0 0 0 0 0 -0.5796 3.3162 -0.0205 H 0 0 0 0 0 0 -0.1728 5.0170 -0.3145 H 0 0 0 0 0 0 -0.7566 -4.6087 0.0964 H 0 0 0 0 0 0 2.9037 -7.0240 0.8108 H 0 0 0 0 0 0 1.7374 -8.3320 0.8060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03968800 > -21.2506 > 9.13028e-05 > 1 > ZINC03968800-1542 $$$$ ZINC03968801 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.0270 1.9296 -0.6534 C 0 0 0 0 0 0 4.4194 3.0740 -1.2333 O 0 0 0 0 0 0 3.0485 3.2085 -1.1397 C 0 0 0 0 0 0 2.2013 2.2449 -0.5367 C 0 0 0 0 0 0 0.8069 2.4409 -0.4683 C 0 0 0 0 0 0 0.2560 3.6141 -1.0229 C 0 0 0 0 0 0 1.0846 4.5784 -1.6236 C 0 0 0 0 0 0 2.4853 4.3833 -1.6857 C 0 0 0 0 0 0 3.3590 5.2819 -2.2582 O 0 0 0 0 0 0 2.8395 6.5008 -2.7856 C 0 0 0 0 0 0 3.9994 7.3361 -3.3311 C 0 0 0 0 0 0 3.8065 8.4197 -3.8693 O 0 0 0 0 0 0 5.2226 6.8371 -3.1967 N 0 0 0 0 0 0 -0.0253 1.3986 0.1625 C 0 0 0 0 0 0 -1.0572 1.4937 1.0340 C 0 0 0 0 0 0 -1.7258 0.2911 1.4113 C 0 0 0 0 0 0 -2.3062 -0.6671 1.7051 N 0 0 0 0 0 0 -1.5221 2.7441 1.6442 C 0 0 0 0 0 0 -0.8990 3.7969 1.7029 O 0 0 0 0 0 0 -2.7335 2.7005 2.1984 N 0 0 0 0 0 0 6.1064 1.9866 -0.7933 H 0 0 0 0 0 0 4.8367 1.8771 0.4194 H 0 0 0 0 0 0 4.6819 1.0108 -1.1292 H 0 0 0 0 0 0 2.6068 1.3407 -0.1109 H 0 0 0 0 0 0 -0.8095 3.7872 -0.9894 H 0 0 0 0 0 0 0.6168 5.4624 -2.0280 H 0 0 0 0 0 0 2.1365 6.3048 -3.5965 H 0 0 0 0 0 0 2.3295 7.0745 -2.0103 H 0 0 0 0 0 0 5.3041 5.9363 -2.7439 H 0 0 0 0 0 0 6.0141 7.3532 -3.5401 H 0 0 0 0 0 0 0.2190 0.3986 -0.1668 H 0 0 0 0 0 0 -3.3046 1.8682 2.2056 H 0 0 0 0 0 0 -3.0609 3.5503 2.6327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03968801 > -15.4609 > 8.15649e-05 > 1 > ZINC03968801-1543 $$$$ ZINC03969014 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 0.3887 3.0129 1.2263 C 0 0 0 0 0 0 1.7939 2.8087 0.5897 C 0 0 0 0 0 0 2.0947 1.3545 0.0575 C 0 0 2 0 0 0 2.8117 0.8755 0.7254 H 0 0 0 0 0 0 2.8314 1.5193 -1.2921 C 0 0 0 0 0 0 3.1672 3.0048 -1.4116 C 0 0 0 0 0 0 2.0393 3.7408 -0.6614 C 0 0 1 0 0 0 0.8001 3.8383 -1.5870 C 0 0 0 0 0 0 2.4486 5.2025 -0.3073 C 0 0 0 0 0 0 3.5578 5.6220 -0.7075 O 0 0 0 0 0 0 0.8977 0.3776 -0.0069 C 0 0 0 0 0 0 0.3252 0.1227 -1.0669 O 0 0 0 0 0 0 0.5690 -0.1859 1.1688 N 0 0 0 0 0 0 -0.4928 -1.0796 1.4634 C 0 0 0 0 0 0 -1.0220 -1.9915 0.5167 C 0 0 0 0 0 0 -2.0715 -2.8603 0.8765 C 0 0 0 0 0 0 -2.5854 -2.8258 2.1862 C 0 0 0 0 0 0 -2.0581 -1.9354 3.1392 C 0 0 0 0 0 0 -1.0075 -1.0684 2.7786 C 0 0 0 0 0 0 -3.9433 -3.8959 2.6520 S 0 0 0 0 0 0 -4.4183 -4.6177 1.4644 O 0 0 0 0 0 0 -3.6046 -4.6064 3.8918 O 0 0 0 0 0 0 -5.1672 -2.7863 3.0483 N 0 0 0 0 0 0 2.8089 3.0811 1.7367 C 0 0 0 0 0 0 0.2556 2.4167 2.1277 H 0 0 0 0 0 0 0.2443 4.0547 1.5156 H 0 0 0 0 0 0 -0.4236 2.7644 0.5438 H 0 0 0 0 0 0 3.7326 0.9088 -1.3404 H 0 0 0 0 0 0 2.2128 1.2343 -2.1431 H 0 0 0 0 0 0 3.2602 3.3323 -2.4473 H 0 0 0 0 0 0 4.1312 3.1959 -0.9377 H 0 0 0 0 0 0 -0.0045 4.4058 -1.1184 H 0 0 0 0 0 0 1.0509 4.3616 -2.5097 H 0 0 0 0 0 0 0.4050 2.8603 -1.8560 H 0 0 0 0 0 0 1.0702 0.1967 1.9546 H 0 0 0 0 0 0 -0.6341 -2.0365 -0.4908 H 0 0 0 0 0 0 -2.4824 -3.5485 0.1525 H 0 0 0 0 0 0 -2.4686 -1.9243 4.1384 H 0 0 0 0 0 0 -0.6124 -0.3837 3.5154 H 0 0 0 0 0 0 -5.4930 -2.3444 2.1914 H 0 0 0 0 0 0 -5.9226 -3.2964 3.4989 H 0 0 0 0 0 0 3.8399 3.0437 1.3841 H 0 0 0 0 0 0 2.6620 4.0686 2.1778 H 0 0 0 0 0 0 2.7100 2.3601 2.5472 H 0 0 0 0 0 0 1.6307 5.8860 0.3483 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 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 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 45 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 45 -1 M END > ZINC03969014 > 3_S_11_2_5_4 > 7_S_9_2_6_8 > 14.0069 > 8.86314e-05 > 1 > 3_S_11_2_5_4 > 7_S_9_2_6_8 > 3_S_11_2_5_4 > 7_S_9_2_6_8 > ZINC03969014-1544 $$$$ ZINC03969015 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.9846 3.3269 0.1144 C 0 0 0 0 0 0 -2.1566 1.7887 0.2620 C 0 0 0 0 0 0 -1.3873 1.3654 1.5655 C 0 0 2 0 0 0 -1.2382 2.2516 2.1837 H 0 0 0 0 0 0 0.0138 0.8974 1.1104 C 0 0 0 0 0 0 0.0442 1.0059 -0.4226 C 0 0 0 0 0 0 -1.4243 1.0241 -0.9111 C 0 0 2 0 0 0 -1.5298 1.7276 -2.2889 C 0 0 0 0 0 0 -1.9293 -0.4427 -1.0992 C 0 0 0 0 0 0 -1.4284 -1.3371 -0.3800 O 0 0 0 0 0 0 -2.0873 0.3671 2.5193 C 0 0 0 0 0 0 -2.4801 0.7776 3.6143 O 0 0 0 0 0 0 -2.2169 -0.9042 2.1051 N 0 0 0 0 0 0 -2.8730 -2.0052 2.7122 C 0 0 0 0 0 0 -3.1681 -3.1028 1.8750 C 0 0 0 0 0 0 -3.8220 -4.2398 2.3880 C 0 0 0 0 0 0 -4.1755 -4.2819 3.7492 C 0 0 0 0 0 0 -3.8794 -3.2003 4.5995 C 0 0 0 0 0 0 -3.2216 -2.0650 4.0846 C 0 0 0 0 0 0 -5.0653 -5.6982 4.3924 S 0 0 0 0 0 0 -4.1770 -6.8670 4.4305 O 0 0 0 0 0 0 -5.8236 -5.2860 5.5814 O 0 0 0 0 0 0 -6.2230 -6.0069 3.1859 N 0 0 0 0 0 0 -3.6936 1.5629 0.3066 C 0 0 0 0 0 0 -2.4984 3.7115 -0.7666 H 0 0 0 0 0 0 -2.4034 3.8546 0.9718 H 0 0 0 0 0 0 -0.9367 3.6162 0.0392 H 0 0 0 0 0 0 0.2167 -0.1329 1.4067 H 0 0 0 0 0 0 0.7992 1.5070 1.5559 H 0 0 0 0 0 0 0.6200 0.1925 -0.8679 H 0 0 0 0 0 0 0.5479 1.9281 -0.7088 H 0 0 0 0 0 0 -1.0969 1.1068 -3.0746 H 0 0 0 0 0 0 -2.5719 1.9008 -2.5584 H 0 0 0 0 0 0 -1.0094 2.6830 -2.3153 H 0 0 0 0 0 0 -1.8797 -1.0762 1.1381 H 0 0 0 0 0 0 -2.9000 -3.0659 0.8258 H 0 0 0 0 0 0 -4.0556 -5.0728 1.7421 H 0 0 0 0 0 0 -4.1604 -3.2439 5.6411 H 0 0 0 0 0 0 -2.9953 -1.2518 4.7567 H 0 0 0 0 0 0 -6.8987 -5.2464 3.1827 H 0 0 0 0 0 0 -6.6704 -6.8954 3.3933 H 0 0 0 0 0 0 -3.9669 0.5152 0.4359 H 0 0 0 0 0 0 -4.1570 2.1165 1.1232 H 0 0 0 0 0 0 -4.1623 1.8862 -0.6230 H 0 0 0 0 0 0 -2.8428 -0.6529 -1.9251 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 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 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 45 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 45 -1 M END > ZINC03969015 > 3_S_11_2_5_4 > 7_R_9_2_6_8 > -7.07533 > 0.000152925 > 1 > 3_S_11_2_5_4 > 7_R_9_2_6_8 > 3_S_11_2_5_4 > 7_R_9_2_6_8 > ZINC03969015-1545 $$$$ ZINC03969016 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 7.2226 0.9440 -0.4678 C 0 0 0 0 0 0 5.9492 1.7567 -0.0993 C 0 0 0 0 0 0 4.8449 0.7143 0.3070 C 0 0 1 0 0 0 5.1280 -0.2630 -0.0858 H 0 0 0 0 0 0 4.8934 0.6092 1.8482 C 0 0 0 0 0 0 5.9721 1.5926 2.3295 C 0 0 0 0 0 0 6.1909 2.6260 1.1984 C 0 0 1 0 0 0 7.6115 3.2407 1.2932 C 0 0 0 0 0 0 5.1672 3.7964 1.3565 C 0 0 0 0 0 0 4.0556 3.5447 1.8755 O 0 0 0 0 0 0 3.4145 0.9303 -0.2433 C 0 0 0 0 0 0 2.9702 0.1274 -1.0680 O 0 0 0 0 0 0 2.7217 1.9812 0.2233 N 0 0 0 0 0 0 1.4436 2.4655 -0.1478 C 0 0 0 0 0 0 1.1761 3.8237 0.1267 C 0 0 0 0 0 0 -0.0797 4.3811 -0.1833 C 0 0 0 0 0 0 -1.0744 3.5718 -0.7636 C 0 0 0 0 0 0 -0.8259 2.2123 -1.0312 C 0 0 0 0 0 0 0.4331 1.6578 -0.7246 C 0 0 0 0 0 0 -2.6967 4.2573 -1.0962 S 0 0 0 0 0 0 -2.6217 5.1895 -2.2283 O 0 0 0 0 0 0 -3.6854 3.1706 -1.0755 O 0 0 0 0 0 0 -3.0118 5.1963 0.2860 N 0 0 0 0 0 0 5.6278 2.5896 -1.3715 C 0 0 0 0 0 0 7.0320 0.2696 -1.3031 H 0 0 0 0 0 0 8.0444 1.5911 -0.7743 H 0 0 0 0 0 0 7.5737 0.3344 0.3643 H 0 0 0 0 0 0 3.9366 0.8671 2.3047 H 0 0 0 0 0 0 5.1254 -0.4058 2.1691 H 0 0 0 0 0 0 6.8945 1.0477 2.5254 H 0 0 0 0 0 0 5.6890 2.0635 3.2727 H 0 0 0 0 0 0 7.8379 3.8347 0.4075 H 0 0 0 0 0 0 7.6878 3.9087 2.1522 H 0 0 0 0 0 0 8.3900 2.4886 1.4052 H 0 0 0 0 0 0 3.2500 2.5912 0.8772 H 0 0 0 0 0 0 1.9439 4.4409 0.5788 H 0 0 0 0 0 0 -0.2815 5.4208 0.0264 H 0 0 0 0 0 0 -1.6030 1.5995 -1.4626 H 0 0 0 0 0 0 0.6039 0.6107 -0.9237 H 0 0 0 0 0 0 -3.1615 4.5716 1.0747 H 0 0 0 0 0 0 -3.8348 5.7639 0.1038 H 0 0 0 0 0 0 4.7306 3.2002 -1.2664 H 0 0 0 0 0 0 6.4394 3.2804 -1.6005 H 0 0 0 0 0 0 5.4787 1.9511 -2.2422 H 0 0 0 0 0 0 5.4829 4.9227 0.9184 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 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 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 45 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 45 -1 M END > ZINC03969016 > 3_R_11_2_5_4 > 7_S_9_2_6_8 > -6.82061 > 0.000112203 > 1 > 3_R_11_2_5_4 > 7_S_9_2_6_8 > 3_R_11_2_5_4 > 7_S_9_2_6_8 > ZINC03969016-1546 $$$$ ZINC03969017 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -4.8408 1.6760 -8.4965 C 0 0 0 0 0 0 -5.5869 1.5168 -7.1406 C 0 0 0 0 0 0 -5.2247 2.7846 -6.2753 C 0 0 1 0 0 0 -4.4118 3.3253 -6.7618 H 0 0 0 0 0 0 -6.4517 3.7253 -6.3360 C 0 0 0 0 0 0 -7.4097 3.1149 -7.3586 C 0 0 0 0 0 0 -7.1547 1.5952 -7.3086 C 0 0 2 0 0 0 -7.9179 0.9961 -6.1003 C 0 0 0 0 0 0 -7.7033 0.8816 -8.5812 C 0 0 0 0 0 0 -8.3198 1.5674 -9.4273 O 0 0 0 0 0 0 -4.7205 2.5194 -4.8373 C 0 0 0 0 0 0 -5.4504 2.6617 -3.8557 O 0 0 0 0 0 0 -3.4270 2.1632 -4.7510 N 0 0 0 0 0 0 -2.6871 1.7932 -3.5992 C 0 0 0 0 0 0 -2.9433 2.3319 -2.3144 C 0 0 0 0 0 0 -2.1721 1.9253 -1.2077 C 0 0 0 0 0 0 -1.1396 0.9865 -1.3860 C 0 0 0 0 0 0 -0.8588 0.4628 -2.6621 C 0 0 0 0 0 0 -1.6298 0.8723 -3.7683 C 0 0 0 0 0 0 -0.1933 0.4374 0.0309 S 0 0 0 0 0 0 1.0348 -0.2196 -0.4362 O 0 0 0 0 0 0 -0.1561 1.5158 1.0274 O 0 0 0 0 0 0 -1.1895 -0.7849 0.6711 N 0 0 0 0 0 0 -5.1077 0.1526 -6.5655 C 0 0 0 0 0 0 -3.7614 1.7337 -8.3624 H 0 0 0 0 0 0 -5.0278 0.8301 -9.1604 H 0 0 0 0 0 0 -5.1555 2.5721 -9.0317 H 0 0 0 0 0 0 -6.9691 3.8020 -5.3797 H 0 0 0 0 0 0 -6.1711 4.7387 -6.6218 H 0 0 0 0 0 0 -7.1786 3.5106 -8.3487 H 0 0 0 0 0 0 -8.4515 3.3678 -7.1604 H 0 0 0 0 0 0 -7.5790 1.4051 -5.1503 H 0 0 0 0 0 0 -8.9863 1.1952 -6.1855 H 0 0 0 0 0 0 -7.8082 -0.0879 -6.0561 H 0 0 0 0 0 0 -2.9912 1.9987 -5.6445 H 0 0 0 0 0 0 -3.7300 3.0574 -2.1628 H 0 0 0 0 0 0 -2.3685 2.3296 -0.2254 H 0 0 0 0 0 0 -0.0579 -0.2519 -2.7854 H 0 0 0 0 0 0 -1.4146 0.4597 -4.7437 H 0 0 0 0 0 0 -2.0768 -0.3920 0.9759 H 0 0 0 0 0 0 -1.2894 -1.5443 0.0019 H 0 0 0 0 0 0 -5.4990 -0.0458 -5.5681 H 0 0 0 0 0 0 -5.4399 -0.6713 -7.1985 H 0 0 0 0 0 0 -4.0220 0.0880 -6.5134 H 0 0 0 0 0 0 -7.5105 -0.3510 -8.6772 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 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 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 45 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 45 -1 M END > ZINC03969017 > 3_R_11_2_5_4 > 7_R_9_2_6_8 > 13.5878 > 0.000109276 > 1 > 3_R_11_2_5_4 > 7_R_9_2_6_8 > 3_R_11_2_5_4 > 7_R_9_2_6_8 > ZINC03969017-1547 $$$$ ZINC03970012 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.1457 -3.8893 -7.7008 C 0 0 0 0 0 0 -3.8843 -4.1600 -7.1067 O 0 0 0 0 0 0 -3.2971 -3.1741 -6.3459 C 0 0 0 0 0 0 -2.0302 -3.4586 -5.8041 C 0 0 0 0 0 0 -1.3507 -2.5128 -5.0144 C 0 0 0 0 0 0 -1.9316 -1.2502 -4.7442 C 0 0 0 0 0 0 -3.2074 -0.9643 -5.2883 C 0 0 0 0 0 0 -3.8822 -1.9131 -6.0804 C 0 0 0 0 0 0 -1.2432 -0.2886 -3.9353 N 0 0 0 0 0 0 -1.1630 1.0282 -4.1976 C 0 0 0 0 0 0 -1.6548 1.6313 -5.1438 O 0 0 0 0 0 0 -0.3748 1.7627 -3.1196 C 0 0 0 0 0 0 0.0690 0.6299 -2.1855 C 0 0 2 0 0 0 1.1506 0.4860 -2.2033 H 0 0 0 0 0 0 -0.5971 -0.5823 -2.7974 C 0 0 0 0 0 0 -0.6155 -1.6334 -2.1617 O 0 0 0 0 0 0 0.2429 1.6664 0.0953 C 0 0 0 0 0 0 -0.7127 1.9568 1.2417 C 0 0 0 0 0 0 -1.8736 1.5835 1.1319 O 0 0 0 0 0 0 -0.2790 2.6045 2.3147 N 0 0 0 0 0 0 -5.9097 -3.6999 -6.9458 H 0 0 0 0 0 0 -5.0916 -3.0395 -8.3827 H 0 0 0 0 0 0 -5.4637 -4.7560 -8.2802 H 0 0 0 0 0 0 -1.5758 -4.4187 -6.0027 H 0 0 0 0 0 0 -0.3788 -2.7800 -4.6257 H 0 0 0 0 0 0 -3.6896 -0.0129 -5.1143 H 0 0 0 0 0 0 -4.8507 -1.6480 -6.4766 H 0 0 0 0 0 0 -1.0131 2.5049 -2.6384 H 0 0 0 0 0 0 0.4736 2.2759 -3.5748 H 0 0 0 0 0 0 1.1842 1.2510 0.4585 H 0 0 0 0 0 0 0.4554 2.6009 -0.4265 H 0 0 0 0 0 0 0.6711 2.9327 2.4214 H 0 0 0 0 0 0 -0.9445 2.7882 3.0568 H 0 0 0 0 0 0 -0.4375 0.7096 -0.7989 N 0 3 0 0 0 0 -0.3802 -0.2196 -0.3950 H 0 0 0 0 0 0 -1.4247 0.9449 -0.7517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 34 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 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03970012 > 13_R_34_15_12_14 > -38.798 > 0.000133512 > 1 > 13_R_34_15_12_14 > 13_R_34_15_12_14 > ZINC03970012-1548 $$$$ ZINC03970013 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.2666 9.7788 -6.2708 C 0 0 0 0 0 0 -4.3957 8.6599 -6.3560 O 0 0 0 0 0 0 -4.1196 7.9599 -5.2031 C 0 0 0 0 0 0 -3.2351 6.8715 -5.3165 C 0 0 0 0 0 0 -2.8910 6.0968 -4.1933 C 0 0 0 0 0 0 -3.4333 6.3962 -2.9205 C 0 0 0 0 0 0 -4.3234 7.4910 -2.8057 C 0 0 0 0 0 0 -4.6629 8.2647 -3.9321 C 0 0 0 0 0 0 -3.0910 5.6127 -1.7718 N 0 0 0 0 0 0 -2.7413 6.1197 -0.5766 C 0 0 0 0 0 0 -2.6272 7.3015 -0.2745 O 0 0 0 0 0 0 -2.4325 5.0156 0.4273 C 0 0 0 0 0 0 -2.7271 3.7371 -0.3673 C 0 0 1 0 0 0 -3.5901 3.2004 0.0304 H 0 0 0 0 0 0 -3.0735 4.2718 -1.7396 C 0 0 0 0 0 0 -3.1667 3.4828 -2.6766 O 0 0 0 0 0 0 -1.1971 1.9903 0.5886 C 0 0 0 0 0 0 0.2229 1.5079 0.3369 C 0 0 0 0 0 0 0.8529 2.0237 -0.5774 O 0 0 0 0 0 0 0.7438 0.5604 1.1049 N 0 0 0 0 0 0 -4.8684 10.5447 -5.6038 H 0 0 0 0 0 0 -5.3743 10.2268 -7.2586 H 0 0 0 0 0 0 -6.2612 9.4853 -5.9324 H 0 0 0 0 0 0 -2.8156 6.6329 -6.2834 H 0 0 0 0 0 0 -2.2051 5.2749 -4.3352 H 0 0 0 0 0 0 -4.7566 7.7596 -1.8525 H 0 0 0 0 0 0 -5.3430 9.0916 -3.7947 H 0 0 0 0 0 0 -3.0848 5.1196 1.2957 H 0 0 0 0 0 0 -1.3964 5.0991 0.7580 H 0 0 0 0 0 0 -1.8859 1.1514 0.6992 H 0 0 0 0 0 0 -1.2100 2.5728 1.5112 H 0 0 0 0 0 0 1.6954 0.2680 0.9143 H 0 0 0 0 0 0 0.2470 0.1291 1.8723 H 0 0 0 0 0 0 -1.5785 2.8278 -0.5652 N 0 3 0 0 0 0 -0.7324 3.3143 -0.8459 H 0 0 0 0 0 0 -1.7945 2.2238 -1.3515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 34 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 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03970013 > 13_S_34_15_12_14 > -38.527 > 6.27047e-05 > 1 > 13_S_34_15_12_14 > 13_S_34_15_12_14 > ZINC03970013-1549 $$$$ ZINC03971826 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.0829 1.3805 -0.4209 C 0 0 0 0 0 0 -0.6287 -0.0191 -0.0042 C 0 0 0 0 0 0 -1.7853 -0.7989 0.2451 O 0 0 0 0 0 0 -1.6405 -2.1472 0.4995 C 0 0 0 0 0 0 -0.3894 -2.7596 0.7622 C 0 0 0 0 0 0 -0.2908 -4.1407 1.0260 C 0 0 0 0 0 0 -1.4684 -4.9147 1.0318 C 0 0 0 0 0 0 -2.7160 -4.3186 0.7741 C 0 0 0 0 0 0 -2.8163 -2.9322 0.5004 C 0 0 0 0 0 0 -4.0001 -2.2789 0.2173 O 0 0 0 0 0 0 -5.2351 -3.0021 0.1793 C 0 0 1 0 0 0 -5.1077 -3.9684 -0.3070 H 0 0 0 0 0 0 -5.7646 -3.1911 1.6163 C 0 0 0 0 0 0 -6.2601 -2.2636 -0.7081 C 0 0 0 0 0 0 -6.0117 -2.2094 -1.9335 O 0 0 0 0 0 0 1.0457 -4.7132 1.2709 C 0 0 0 0 0 0 1.4415 -5.6621 2.1482 C 0 0 0 0 0 0 0.6916 -6.3259 3.1981 C 0 0 0 0 0 0 -0.4728 -6.2070 3.5642 O 0 0 0 0 0 0 1.5849 -7.1427 3.7563 N 0 0 0 0 0 0 2.7944 -7.0661 3.2035 C 0 0 0 0 0 0 3.7884 -7.7030 3.5305 O 0 0 0 0 0 0 2.7231 -6.1639 2.2307 N 0 0 0 0 0 0 -0.2314 2.0271 -0.6297 H 0 0 0 0 0 0 -1.7013 1.3327 -1.3181 H 0 0 0 0 0 0 -1.6788 1.8444 0.3653 H 0 0 0 0 0 0 -0.0314 -0.4644 -0.8014 H 0 0 0 0 0 0 -0.0142 0.0458 0.8946 H 0 0 0 0 0 0 0.5151 -2.1736 0.7695 H 0 0 0 0 0 0 -1.4339 -5.9773 1.2173 H 0 0 0 0 0 0 -3.5867 -4.9536 0.7897 H 0 0 0 0 0 0 -6.7223 -3.7114 1.6079 H 0 0 0 0 0 0 -5.0753 -3.7611 2.2348 H 0 0 0 0 0 0 -5.9214 -2.2226 2.0915 H 0 0 0 0 0 0 1.7954 -4.3499 0.5842 H 0 0 0 0 0 0 1.3658 -7.7477 4.5280 H 0 0 0 0 0 0 3.4804 -5.8874 1.6279 H 0 0 0 0 0 0 -7.2985 -1.8091 -0.1729 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03971826 > 11_S_10_14_13_12 > 8.22503 > 0.000128592 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03971826-1550 $$$$ ZINC03971827 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2997 2.6043 0.9546 C 0 0 0 0 0 0 0.0788 2.5711 1.8750 C 0 0 0 0 0 0 -0.7857 3.6276 1.4942 O 0 0 0 0 0 0 -1.8446 3.9443 2.3190 C 0 0 0 0 0 0 -2.3539 3.0564 3.2987 C 0 0 0 0 0 0 -3.4503 3.4111 4.1106 C 0 0 0 0 0 0 -4.0379 4.6803 3.9359 C 0 0 0 0 0 0 -3.5417 5.5703 2.9660 C 0 0 0 0 0 0 -2.4468 5.2107 2.1421 C 0 0 0 0 0 0 -1.9076 6.0255 1.1656 O 0 0 0 0 0 0 -2.5377 7.2661 0.8269 C 0 0 2 0 0 0 -2.8038 7.8224 1.7246 H 0 0 0 0 0 0 -3.7935 6.9969 -0.0305 C 0 0 0 0 0 0 -1.5415 8.1847 0.0862 C 0 0 0 0 0 0 -0.5637 8.6069 0.7430 O 0 0 0 0 0 0 -3.9373 2.4255 5.0940 C 0 0 0 0 0 0 -4.4083 2.5969 6.3494 C 0 0 0 0 0 0 -4.4763 3.7972 7.1619 C 0 0 0 0 0 0 -4.1356 4.9527 6.9342 O 0 0 0 0 0 0 -5.0049 3.3728 8.3095 N 0 0 0 0 0 0 -5.2630 2.0663 8.3255 C 0 0 0 0 0 0 -5.7434 1.4276 9.2539 O 0 0 0 0 0 0 -4.8981 1.5815 7.1434 N 0 0 0 0 0 0 2.0049 1.8122 1.2039 H 0 0 0 0 0 0 1.8187 3.5598 1.0395 H 0 0 0 0 0 0 1.0034 2.4820 -0.0873 H 0 0 0 0 0 0 -0.4300 1.6115 1.7768 H 0 0 0 0 0 0 0.3966 2.6895 2.9122 H 0 0 0 0 0 0 -1.9117 2.0825 3.4324 H 0 0 0 0 0 0 -4.8863 4.9869 4.5282 H 0 0 0 0 0 0 -4.0256 6.5287 2.8706 H 0 0 0 0 0 0 -3.5222 6.4583 -0.9386 H 0 0 0 0 0 0 -4.5365 6.4077 0.5012 H 0 0 0 0 0 0 -4.2604 7.9345 -0.3326 H 0 0 0 0 0 0 -3.9742 1.4201 4.7024 H 0 0 0 0 0 0 -5.1785 3.9819 9.0896 H 0 0 0 0 0 0 -4.9710 0.6201 6.8543 H 0 0 0 0 0 0 -1.7856 8.4967 -1.1032 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03971827 > 11_R_10_14_13_12 > 8.68427 > 0.000109986 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC03971827-1551 $$$$ ZINC03974847 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.8895 0.6533 -4.5817 C 0 0 0 0 0 0 -6.4545 -0.3181 -3.5568 C 0 0 0 0 0 0 -7.0662 -1.3195 -3.9251 O 0 0 0 0 0 0 -6.2391 -0.0207 -2.2777 N 0 0 0 0 0 0 -6.7395 -0.7214 -1.1068 C 0 0 1 0 0 0 -7.7929 -0.9446 -1.2804 H 0 0 0 0 0 0 -6.0192 -2.0709 -0.8346 C 0 0 0 0 0 0 -4.2196 -2.0684 -1.1853 S 0 0 0 0 0 0 -3.7635 -0.8200 -0.0396 N 0 0 0 0 0 0 -2.8140 -0.1191 -0.4264 N 0 0 0 0 0 0 -2.6012 1.1331 0.1272 C 0 0 0 0 0 0 -1.4667 1.8797 0.3768 C 0 0 0 0 0 0 -1.8278 3.1193 0.9412 N 0 0 0 0 0 0 -3.1578 3.0714 0.9922 C 0 0 0 0 0 0 -3.6623 1.9334 0.5217 N 0 0 0 0 0 0 -4.6686 1.7060 0.3996 H 0 0 0 0 0 0 -0.0463 1.5049 0.1221 C 0 0 0 0 0 0 0.3494 0.4629 -0.3906 O 0 0 0 0 0 0 0.7852 2.4545 0.5231 N 0 0 0 0 0 0 -6.7504 0.2737 0.0594 C 0 0 0 0 0 0 -6.1695 1.3752 -0.1164 O 0 0 0 0 0 0 -6.3241 1.6429 -4.4430 H 0 0 0 0 0 0 -4.8075 0.7264 -4.4732 H 0 0 0 0 0 0 -6.1138 0.3146 -5.5929 H 0 0 0 0 0 0 -5.8100 0.8526 -1.9833 H 0 0 0 0 0 0 -6.4683 -2.8417 -1.4596 H 0 0 0 0 0 0 -6.1814 -2.3785 0.1992 H 0 0 0 0 0 0 -3.7759 3.8780 1.3588 H 0 0 0 0 0 0 1.7771 2.3559 0.4254 H 0 0 0 0 0 0 0.3112 3.2545 0.9245 H 0 0 0 0 0 0 -7.3312 -0.0693 1.1073 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03974847 > 5_R_4_7_20_6 > -83.7296 > 8.4029e-05 > 1 > 5_R_4_7_20_6 > 5_R_4_7_20_6 > ZINC03974847-1552 $$$$ ZINC03974847 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -5.8768 -0.3162 -5.2833 C 0 0 0 0 0 0 -6.4086 -0.7899 -3.9394 C 0 0 0 0 0 0 -7.2005 -1.7274 -3.8816 O 0 0 0 0 0 0 -5.9669 -0.1462 -2.8604 N 0 0 0 0 0 0 -6.4019 -0.3346 -1.4869 C 0 0 1 0 0 0 -7.4925 -0.3541 -1.4781 H 0 0 0 0 0 0 -5.8915 -1.6696 -0.8780 C 0 0 0 0 0 0 -4.0761 -1.8882 -0.9999 S 0 0 0 0 0 0 -3.6457 -0.8793 0.3769 N 0 0 0 0 0 0 -2.6815 -0.1298 0.1481 N 0 0 0 0 0 0 -2.7248 1.0923 0.8507 C 0 0 0 0 0 0 -1.7001 1.9707 1.0622 C 0 0 0 0 0 0 -3.5694 2.9413 1.7419 C 0 0 0 0 0 0 -3.8640 1.7267 1.2668 N 0 0 0 0 0 0 -4.8309 1.4004 1.0190 H 0 0 0 0 0 0 -0.2508 1.7934 0.7295 C 0 0 0 0 0 0 0.3358 0.7359 0.9060 O 0 0 0 0 0 0 0.3654 2.8499 0.2065 N 0 0 0 0 0 0 -6.0041 0.9304 -0.7220 C 0 0 0 0 0 0 -5.3248 1.7981 -1.3183 O 0 0 0 0 0 0 -6.1188 0.7350 -5.4379 H 0 0 0 0 0 0 -4.7950 -0.4393 -5.3269 H 0 0 0 0 0 0 -6.3219 -0.8941 -6.0933 H 0 0 0 0 0 0 -5.3855 0.6859 -2.9233 H 0 0 0 0 0 0 -6.3637 -2.5048 -1.3945 H 0 0 0 0 0 0 -6.1937 -1.7465 0.1669 H 0 0 0 0 0 0 -4.2990 3.6568 2.0840 H 0 0 0 0 0 0 1.3320 2.7165 -0.0532 H 0 0 0 0 0 0 -0.1432 3.6612 -0.1023 H 0 0 0 0 0 0 -6.2013 0.9868 0.5129 O 0 5 0 0 0 0 -2.2364 3.0949 1.6337 N 0 3 0 0 0 0 -1.7065 3.9061 1.9204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 31 2 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03974847 > 5_R_4_7_19_6 > -124.647 > 4.9642e-05 > 1 > 5_R_4_7_19_6 > 5_R_4_7_19_6 > ZINC03974847-1553 $$$$ ZINC03974847 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.7995 1.9935 -3.9809 C 0 0 0 0 0 0 -5.3889 1.1808 -2.7629 C 0 0 0 0 0 0 -4.4178 1.5206 -2.0884 O 0 0 0 0 0 0 -6.1224 0.1082 -2.4843 N 0 0 0 0 0 0 -5.9039 -0.8735 -1.4380 C 0 0 1 0 0 0 -4.8381 -1.1019 -1.3930 H 0 0 0 0 0 0 -6.3981 -0.3422 -0.0765 C 0 0 0 0 0 0 -5.5571 -1.2091 1.2845 S 0 0 0 0 0 0 -4.4351 0.0870 1.7179 N 0 0 0 0 0 0 -3.5079 0.2202 0.8998 N 0 0 0 0 0 0 -2.5410 1.2031 1.2056 C 0 0 0 0 0 0 -1.4585 1.4740 0.3920 C 0 0 0 0 0 0 -0.7222 2.4098 1.0935 N 0 0 0 0 0 0 -1.3771 2.6882 2.2236 C 0 0 0 0 0 0 -2.4968 1.9911 2.3682 N 0 0 0 0 0 0 0.1607 2.7787 0.7747 H 0 0 0 0 0 0 -0.9181 0.9918 -0.8892 C 0 0 0 0 0 0 0.2888 1.0306 -1.1162 O 0 0 0 0 0 0 -1.7829 0.6244 -1.8210 N 0 0 0 0 0 0 -6.6403 -2.1267 -1.9236 C 0 0 0 0 0 0 -7.5661 -1.9388 -2.7525 O 0 0 0 0 0 0 -6.8114 2.3776 -3.8539 H 0 0 0 0 0 0 -5.1245 2.8372 -4.1231 H 0 0 0 0 0 0 -5.7706 1.3723 -4.8760 H 0 0 0 0 0 0 -6.8735 -0.2389 -3.0830 H 0 0 0 0 0 0 -7.4733 -0.4974 0.0169 H 0 0 0 0 0 0 -6.2268 0.7293 0.0227 H 0 0 0 0 0 0 -1.0241 3.3975 2.9579 H 0 0 0 0 0 0 -1.4413 0.3010 -2.7077 H 0 0 0 0 0 0 -2.7858 0.7688 -1.6829 H 0 0 0 0 0 0 -6.2569 -3.2335 -1.4987 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 28 1 0 0 0 14 15 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03974847 > 5_R_4_7_20_6 > -84.4241 > 9.128e-05 > 1 > 5_R_4_7_20_6 > 5_R_4_7_20_6 > ZINC03974847-1554 $$$$ ZINC03975537 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.1134 3.2393 3.8357 C 0 0 0 0 0 0 -1.5754 1.8482 3.5756 C 0 0 0 0 0 0 -1.2800 1.4241 2.2645 C 0 0 0 0 0 0 -0.7766 0.1085 2.0797 C 0 0 0 0 0 0 -0.6077 -0.7084 3.2210 C 0 0 0 0 0 0 -0.9156 -0.1679 4.4810 C 0 0 0 0 0 0 -1.4055 1.0751 4.6623 N 0 0 0 0 0 0 -0.0354 -2.1155 3.1313 C 0 0 0 0 0 0 -0.9872 -3.0631 2.6915 O 0 0 0 0 0 0 -0.4544 -0.4023 0.7233 C 0 0 0 0 0 0 0.4435 0.0096 -0.0841 N 0 0 0 0 0 0 1.4662 0.9687 0.3252 C 0 0 0 0 0 0 2.3724 0.4670 1.4697 C 0 0 0 0 0 0 2.7306 -0.8860 1.2669 O 0 0 0 0 0 0 3.7098 -1.5198 2.4786 S 0 0 0 0 0 0 3.8563 -2.9271 2.0828 O 0 0 0 0 0 0 4.9307 -0.7062 2.3887 O 0 0 0 0 0 0 -1.4882 2.2766 1.2087 O 0 0 0 0 0 0 -3.0509 3.3813 3.2990 H 0 0 0 0 0 0 -2.2928 3.4068 4.8976 H 0 0 0 0 0 0 -1.3993 3.9834 3.4844 H 0 0 0 0 0 0 -0.7787 -0.7545 5.3776 H 0 0 0 0 0 0 0.8118 -2.1374 2.4472 H 0 0 0 0 0 0 0.3594 -2.4221 4.1014 H 0 0 0 0 0 0 -0.5168 -3.8742 2.5554 H 0 0 0 0 0 0 -1.1001 -1.2203 0.3941 H 0 0 0 0 0 0 2.1058 1.1564 -0.5380 H 0 0 0 0 0 0 1.0382 1.9377 0.5814 H 0 0 0 0 0 0 3.2767 1.0741 1.5244 H 0 0 0 0 0 0 1.8806 0.5754 2.4358 H 0 0 0 0 0 0 -1.1266 1.9295 0.4016 H 0 0 0 0 0 0 2.9147 -1.3134 3.6993 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 32 1 0 0 0 18 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03975537 > -39.7122 > 5.43309e-05 > 1 > ZINC03975537-1555 $$$$ ZINC03977050 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.9202 11.6542 2.5026 C 0 0 0 0 0 0 2.1612 11.3122 1.1448 O 0 0 0 0 0 0 1.4417 10.2737 0.5913 C 0 0 0 0 0 0 0.3756 9.6039 1.2374 C 0 0 0 0 0 0 -0.3136 8.5635 0.5805 C 0 0 0 0 0 0 0.0884 8.1584 -0.7122 C 0 0 0 0 0 0 1.1489 8.8204 -1.3741 C 0 0 0 0 0 0 1.8037 9.8814 -0.7122 C 0 0 0 0 0 0 2.8168 10.5523 -1.3249 O 0 0 0 0 0 0 1.5739 8.5004 -2.6454 O 0 0 0 0 0 0 1.1439 7.2773 -3.2229 C 0 0 0 0 0 0 -1.4496 7.9049 1.2636 C 0 0 0 0 0 0 -2.6887 7.8295 0.8849 N 0 0 0 0 0 0 -2.8563 8.6016 -0.2504 N 0 0 0 0 0 0 -4.0483 8.6785 -0.8798 C 0 0 0 0 0 0 -5.0055 7.4107 0.4286 H 0 0 0 0 0 0 -4.1495 9.5019 -2.0895 C 0 0 0 0 0 0 -5.3793 9.9430 -2.6639 C 0 0 0 0 0 0 -5.1560 10.6211 -3.7537 N 0 0 0 0 0 0 -3.7568 10.6409 -3.8764 O 0 0 0 0 0 0 -3.1544 9.9318 -2.8229 N 0 0 0 0 0 0 -6.6790 9.6788 -2.2059 N 0 0 0 0 0 0 0.9074 12.0330 2.6450 H 0 0 0 0 0 0 2.0858 10.8036 3.1654 H 0 0 0 0 0 0 2.6104 12.4430 2.8026 H 0 0 0 0 0 0 0.0694 9.8883 2.2335 H 0 0 0 0 0 0 -0.4219 7.3345 -1.1885 H 0 0 0 0 0 0 3.1831 11.2011 -0.7400 H 0 0 0 0 0 0 1.3632 6.4280 -2.5743 H 0 0 0 0 0 0 0.0774 7.2970 -3.4491 H 0 0 0 0 0 0 1.6753 7.1194 -4.1617 H 0 0 0 0 0 0 -1.2022 7.4259 2.2130 H 0 0 0 0 0 0 -2.0598 9.1065 -0.6319 H 0 0 0 0 0 0 -7.2980 9.6491 -3.0112 H 0 0 0 0 0 0 -7.0344 10.4750 -1.6873 H 0 0 0 0 0 0 -5.1005 7.9900 -0.3948 N 0 3 0 0 0 0 -6.0069 8.1256 -0.8451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 17 1 0 0 0 15 36 2 0 0 0 16 36 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03977050 > 57.7993 > 9.90546e-05 > 1 > ZINC03977050-1556 $$$$ ZINC03977655 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5038 3.8702 0.2416 C 0 0 0 0 0 0 1.1842 3.1323 0.0833 C 0 0 0 0 0 0 -0.0062 3.8766 -0.0455 C 0 0 0 0 0 0 -1.2426 3.2212 -0.1930 C 0 0 0 0 0 0 -1.3094 1.8098 -0.2145 C 0 0 0 0 0 0 -0.1139 1.0693 -0.0845 C 0 0 0 0 0 0 1.1335 1.7174 0.0647 C 0 0 0 0 0 0 2.2789 1.0142 0.1880 N 0 0 0 0 0 0 2.3441 -0.3168 0.2489 N 0 0 0 0 0 0 3.4984 -0.8889 0.3521 C 0 0 0 0 0 0 3.5598 -2.4313 0.4481 C 0 0 0 0 0 0 2.5517 -3.1303 0.5292 O 0 0 0 0 0 0 4.8151 -2.9960 0.4965 O 0 0 0 0 0 0 6.0055 -2.2663 0.1917 C 0 0 0 0 0 0 5.9651 -0.8586 0.8198 C 0 0 0 0 0 0 4.7322 -0.2537 0.3690 N 0 0 0 0 0 0 7.1253 0.0220 0.2801 C 0 0 0 0 0 0 6.6810 1.3632 0.0622 O 0 0 0 0 0 0 6.0008 -0.9615 2.3685 C 0 0 0 0 0 0 5.8556 0.3142 2.9597 O 0 0 0 0 0 0 -2.6061 1.1221 -0.3708 N 0 3 0 0 0 0 -2.6192 -0.1040 -0.3966 O 0 0 0 0 0 0 -3.6164 1.8123 -0.4700 O 0 5 0 0 0 0 3.1804 3.6195 -0.5759 H 0 0 0 0 0 0 2.3595 4.9508 0.2358 H 0 0 0 0 0 0 2.9786 3.6022 1.1859 H 0 0 0 0 0 0 0.0199 4.9566 -0.0319 H 0 0 0 0 0 0 -2.1458 3.8066 -0.2906 H 0 0 0 0 0 0 -0.1604 -0.0104 -0.1003 H 0 0 0 0 0 0 3.1106 1.5730 0.2864 H 0 0 0 0 0 0 6.0920 -2.1983 -0.8937 H 0 0 0 0 0 0 6.8723 -2.8243 0.5463 H 0 0 0 0 0 0 4.9331 0.6975 0.0813 H 0 0 0 0 0 0 7.9738 0.0128 0.9672 H 0 0 0 0 0 0 7.4960 -0.3578 -0.6737 H 0 0 0 0 0 0 7.4416 1.9307 0.0492 H 0 0 0 0 0 0 5.2124 -1.6116 2.7514 H 0 0 0 0 0 0 6.9442 -1.3978 2.7002 H 0 0 0 0 0 0 4.9906 0.6370 2.7481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 16 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 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 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 > ZINC03977655 > 37.4288 > 5.70191e-05 > 1 > ZINC03977655-1557 $$$$ ZINC03981316 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.2822 1.9348 -0.3283 C 0 0 0 0 0 0 -1.3070 3.3484 -0.2651 C 0 0 0 0 0 0 -0.1212 4.0602 0.0423 C 0 0 0 0 0 0 1.0786 2.0018 0.2178 C 0 0 0 0 0 0 -0.0749 1.2527 -0.0839 C 0 0 0 0 0 0 -0.0225 -0.1994 -0.1426 C 0 0 0 0 0 0 0.0172 -1.3504 -0.1896 N 0 0 0 0 0 0 -0.0548 5.4085 0.1236 N 0 0 0 0 0 0 -1.1512 6.3583 -0.0843 C 0 0 0 0 0 0 -0.7398 7.8405 0.1196 C 0 0 0 0 0 0 -1.5917 10.2119 0.1683 C 0 0 0 0 0 0 -2.9401 10.8865 0.4113 C 0 0 0 0 0 0 -3.8699 10.1374 0.7034 O 0 0 0 0 0 0 -3.0771 12.2194 0.2883 N 0 0 0 0 0 0 -1.9962 13.1803 0.0692 C 0 0 0 0 0 0 -2.6216 14.5515 0.3282 C 0 0 0 0 0 0 -4.0956 14.3559 -0.0083 C 0 0 0 0 0 0 -4.3811 12.8919 0.3451 C 0 0 1 0 0 0 -4.7727 12.8195 1.3611 H 0 0 0 0 0 0 -5.3638 12.2682 -0.5614 C 0 0 0 0 0 0 -6.1151 11.7649 -1.2801 N 0 0 0 0 0 0 -2.1789 1.3746 -0.5616 H 0 0 0 0 0 0 -2.2476 3.8445 -0.4570 H 0 0 0 0 0 0 2.0430 1.5441 0.4172 H 0 0 0 0 0 0 0.8537 5.7926 0.3495 H 0 0 0 0 0 0 -1.5383 6.2147 -1.0952 H 0 0 0 0 0 0 -1.9591 6.1008 0.6038 H 0 0 0 0 0 0 -0.3525 7.9799 1.1312 H 0 0 0 0 0 0 0.0643 8.1077 -0.5694 H 0 0 0 0 0 0 -0.9772 10.3431 1.0604 H 0 0 0 0 0 0 -1.0698 10.6582 -0.6798 H 0 0 0 0 0 0 -1.1416 13.0125 0.7271 H 0 0 0 0 0 0 -1.6528 13.1149 -0.9650 H 0 0 0 0 0 0 -2.1579 15.3493 -0.2549 H 0 0 0 0 0 0 -2.5198 14.8149 1.3827 H 0 0 0 0 0 0 -4.2506 14.5184 -1.0768 H 0 0 0 0 0 0 -4.7475 15.0513 0.5230 H 0 0 0 0 0 0 1.0140 3.3592 0.2691 N 0 3 0 0 0 0 1.8947 3.8299 0.4947 H 0 0 0 0 0 0 -1.8715 8.7798 -0.0883 N 0 3 0 0 0 0 -2.6477 8.5941 0.5452 H 0 0 0 0 0 0 -2.2605 8.7147 -1.0201 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 2 23 1 0 0 0 3 8 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 38 2 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 3 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 M CHG 2 38 1 40 1 M END > ZINC03981316 > 18_S_14_20_17_19 > 89.9921 > 9.22269e-05 > 1 > 18_S_14_20_17_19 > 18_S_14_20_17_19 > ZINC03981316-1558 $$$$ ZINC03981685 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.5108 4.3813 3.8131 C 0 0 0 0 0 0 -1.1851 3.7014 2.6117 C 0 0 0 0 0 0 -2.7153 3.7539 2.7604 C 0 0 0 0 0 0 -0.6926 4.3312 1.2881 C 0 0 0 0 0 0 -1.1670 3.6239 -0.0141 C 0 0 1 0 0 0 -2.2544 3.6977 -0.0445 H 0 0 0 0 0 0 -0.6270 4.2872 -1.3149 C 0 0 1 0 0 0 0.4566 4.1767 -1.3877 H 0 0 0 0 0 0 -1.2746 3.7928 -2.6232 C 0 0 1 0 0 0 -2.3521 3.7291 -2.4579 H 0 0 0 0 0 0 -1.0578 4.9496 -3.5960 C 0 0 0 0 0 0 -1.1962 6.1837 -2.6900 C 0 0 2 0 0 0 -2.2009 6.6060 -2.7267 H 0 0 0 0 0 0 -0.1468 7.2535 -2.9775 C 0 0 0 0 0 0 0.6703 7.5044 -2.0581 O 0 0 0 0 0 0 -0.7934 2.4595 -3.1179 C 0 0 0 0 0 0 0.4368 2.1568 -3.6495 C 0 0 0 0 0 0 0.5685 0.4738 -4.0838 S 0 0 0 0 0 0 -1.0771 0.2475 -3.5198 C 0 0 0 0 0 0 -1.6436 1.3522 -3.0281 N 0 0 0 0 0 0 -0.8773 2.1869 0.0174 N 0 0 0 0 0 0 0.3386 1.6217 0.0565 C 0 0 0 0 0 0 1.3739 2.2788 0.0920 O 0 0 0 0 0 0 0.3944 0.1020 0.0449 C 0 0 0 0 0 0 -0.7652 5.4401 3.8733 H 0 0 0 0 0 0 -0.8126 3.9151 4.7518 H 0 0 0 0 0 0 0.5758 4.3044 3.7515 H 0 0 0 0 0 0 -0.8808 2.6541 2.6375 H 0 0 0 0 0 0 -3.2196 3.1739 1.9881 H 0 0 0 0 0 0 -3.0262 3.3358 3.7189 H 0 0 0 0 0 0 -3.0891 4.7773 2.7151 H 0 0 0 0 0 0 0.3990 4.3547 1.2999 H 0 0 0 0 0 0 -0.9992 5.3770 1.2864 H 0 0 0 0 0 0 -0.0578 4.9069 -4.0337 H 0 0 0 0 0 0 -1.7710 4.9500 -4.4209 H 0 0 0 0 0 0 1.2781 2.8159 -3.8157 H 0 0 0 0 0 0 -1.6112 -0.6919 -3.5390 H 0 0 0 0 0 0 -1.6603 1.5548 -0.0699 H 0 0 0 0 0 0 0.1171 -0.2949 1.0211 H 0 0 0 0 0 0 -0.2790 -0.3069 -0.7078 H 0 0 0 0 0 0 1.4050 -0.2357 -0.1869 H 0 0 0 0 0 0 -0.8782 5.7405 -1.3333 N 0 3 0 0 0 0 -0.0106 6.3025 -1.2637 H 0 0 0 0 0 0 -1.5497 6.0913 -0.6764 H 0 0 0 0 0 0 -0.1866 7.7845 -4.0971 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 42 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 42 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 2 42 1 45 -1 M END > ZINC03981685 > 5_S_21_7_4_6 > 7_R_42_5_9_8 > 9_R_16_7_11_10 > 12_R_42_14_11_13 > -109.964 > 8.83401e-05 > 1 > 5_S_21_7_4_6 > 7_R_42_5_9_8 > 9_R_16_7_11_10 > 12_R_42_14_11_13 > 5_S_21_7_4_6 > 7_R_42_5_9_8 > 9_R_16_7_11_10 > 12_R_42_14_11_13 > ZINC03981685-1559 $$$$ ZINC03983050 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.8139 5.3395 1.5149 C 0 0 0 0 0 0 -0.4377 5.8179 1.5765 N 0 0 0 0 0 0 0.6841 5.0555 1.5119 C 0 0 0 0 0 0 1.8183 5.7558 1.4854 N 0 0 0 0 0 0 1.3914 7.0744 1.5873 C 0 0 0 0 0 0 0.0406 7.1346 1.7001 C 0 0 0 0 0 0 -0.6493 8.3002 1.8592 N 0 0 0 0 0 0 0.0273 9.4927 1.7478 C 0 0 0 0 0 0 -0.5842 10.5631 1.7663 O 0 0 0 0 0 0 1.4013 9.4737 1.6282 N 0 0 0 0 0 0 2.1642 8.3416 1.5717 C 0 0 0 0 0 0 3.3943 8.3275 1.4786 O 0 0 0 0 0 0 2.0810 10.7838 1.5601 C 0 0 0 0 0 0 -2.0745 8.3191 2.2207 C 0 0 0 0 0 0 0.7120 3.5581 1.4747 C 0 0 0 0 0 0 1.4361 3.0371 0.2217 C 0 0 2 0 0 0 0.9552 3.4114 -0.6831 H 0 0 0 0 0 0 1.4448 1.5244 0.2377 C 0 0 0 0 0 0 2.3611 0.9799 0.8928 O 0 0 0 0 0 0 -2.1981 5.1716 2.5212 H 0 0 0 0 0 0 -2.4448 6.0534 0.9903 H 0 0 0 0 0 0 -1.8851 4.4137 0.9465 H 0 0 0 0 0 0 3.1681 10.7321 1.4846 H 0 0 0 0 0 0 1.7316 11.3472 0.6933 H 0 0 0 0 0 0 1.8571 11.3741 2.4504 H 0 0 0 0 0 0 -2.3304 7.5056 2.8973 H 0 0 0 0 0 0 -2.3644 9.2267 2.7540 H 0 0 0 0 0 0 -2.6985 8.2632 1.3286 H 0 0 0 0 0 0 -0.2901 3.1357 1.5230 H 0 0 0 0 0 0 1.2123 3.2026 2.3774 H 0 0 0 0 0 0 3.2592 2.7256 0.8460 H 0 0 0 0 0 0 3.2292 3.2611 -0.7012 H 0 0 0 0 0 0 0.5630 0.9590 -0.4289 O 0 5 0 0 0 0 2.8512 3.4121 0.2190 N 0 3 0 0 0 0 2.9640 4.3592 0.5540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 31 34 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC03983050 > 16_R_34_18_15_17 > -89.815 > 0.000110967 > 1 > 16_R_34_18_15_17 > 16_R_34_18_15_17 > ZINC03983050-1560 $$$$ ZINC03983496 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.1552 1.5734 2.1833 C 0 0 0 0 0 0 -0.8240 1.9815 1.0773 C 0 0 2 0 0 0 -1.8323 1.6811 1.3695 H 0 0 0 0 0 0 -0.4620 1.3807 -0.2932 C 0 0 0 0 0 0 -2.5877 1.7748 -1.5227 C 0 0 0 0 0 0 -3.2631 2.4706 -2.7242 C 0 0 0 0 0 0 -2.4382 2.3114 -3.9284 N 0 0 0 0 0 0 -1.1199 2.9256 -3.7544 C 0 0 0 0 0 0 -0.3678 2.1868 -2.6332 C 0 0 0 0 0 0 -2.6662 1.4271 -4.9327 C 0 0 0 0 0 0 -1.8212 1.1614 -5.7859 O 0 0 0 0 0 0 -3.9709 0.6904 -4.9473 C 0 0 0 0 0 0 -5.1625 1.3738 -5.2834 C 0 0 0 0 0 0 -6.3914 0.6855 -5.3174 C 0 0 0 0 0 0 -6.4387 -0.6907 -5.0234 C 0 0 0 0 0 0 -5.2561 -1.3819 -4.6953 C 0 0 0 0 0 0 -4.0242 -0.6971 -4.6572 C 0 0 0 0 0 0 -2.5438 -1.6275 -4.2058 S 0 0 0 0 0 0 -1.7177 -0.8094 -3.3022 O 0 0 0 0 0 0 -2.9225 -2.9901 -3.8171 O 0 0 0 0 0 0 -1.7109 -1.7427 -5.6805 N 0 0 0 0 0 0 -0.7995 3.3902 0.9209 O 0 0 0 0 0 0 1.1751 1.8929 1.9631 H 0 0 0 0 0 0 -0.1248 2.0053 3.1453 H 0 0 0 0 0 0 0.1722 0.4900 2.3123 H 0 0 0 0 0 0 -0.6897 0.3139 -0.3440 H 0 0 0 0 0 0 0.6177 1.4689 -0.4309 H 0 0 0 0 0 0 -2.6851 0.6950 -1.6279 H 0 0 0 0 0 0 -3.1300 2.0326 -0.6120 H 0 0 0 0 0 0 -3.3757 3.5371 -2.5213 H 0 0 0 0 0 0 -4.2812 2.0983 -2.8376 H 0 0 0 0 0 0 -1.2426 3.9804 -3.5030 H 0 0 0 0 0 0 -0.5275 2.9179 -4.6724 H 0 0 0 0 0 0 0.5893 2.6797 -2.4536 H 0 0 0 0 0 0 -0.1333 1.1718 -2.9580 H 0 0 0 0 0 0 -5.1380 2.4263 -5.5310 H 0 0 0 0 0 0 -7.3001 1.2094 -5.5825 H 0 0 0 0 0 0 -7.3812 -1.2201 -5.0593 H 0 0 0 0 0 0 -5.2909 -2.4405 -4.4777 H 0 0 0 0 0 0 -1.4142 -0.8152 -5.9949 H 0 0 0 0 0 0 -0.9315 -2.3916 -5.5969 H 0 0 0 0 0 0 -0.8646 3.7999 1.7790 H 0 0 0 0 0 0 -1.1492 2.1389 -1.3662 N 0 3 0 0 0 0 -1.1298 3.0758 -0.9675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 43 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 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03983496 > 2_R_22_4_1_3 > -1.67871 > 8.41731e-05 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC03983496-1561 $$$$ ZINC03983516 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.8820 1.3337 -0.7993 C 0 0 0 0 0 0 0.0775 1.2859 0.3542 C 0 0 0 0 0 0 0.4306 0.5647 1.4343 N 0 0 0 0 0 0 1.6088 -0.1236 1.3915 C 0 0 0 0 0 0 2.4180 -0.0765 0.2046 C 0 0 0 0 0 0 2.0445 0.6562 -0.8847 N 0 0 0 0 0 0 3.7287 -0.8066 0.0546 C 0 0 0 0 0 0 4.7849 -0.1673 0.1185 O 0 0 0 0 0 0 3.6936 -2.1359 -0.2280 N 0 0 0 0 0 0 2.4939 -2.9351 -0.5077 C 0 0 0 0 0 0 2.2088 -3.9121 0.6472 C 0 0 0 0 0 0 3.4622 -4.6469 1.2034 C 0 0 0 0 0 0 4.7867 -3.8420 1.1151 C 0 0 0 0 0 0 4.8898 -2.9763 -0.1475 C 0 0 0 0 0 0 3.2156 -5.0827 2.6547 C 0 0 0 0 0 0 3.2150 -6.2717 2.9617 O 0 0 0 0 0 0 3.0037 -4.1262 3.5519 N 0 0 0 0 0 0 1.9700 -0.9109 2.6454 C 0 0 0 0 0 0 3.0348 -1.5639 2.7243 O 0 0 0 0 0 0 0.5879 1.9163 -1.6594 H 0 0 0 0 0 0 -0.8539 1.8291 0.4100 H 0 0 0 0 0 0 1.6123 -2.3256 -0.7066 H 0 0 0 0 0 0 2.6651 -3.4987 -1.4250 H 0 0 0 0 0 0 1.4774 -4.6519 0.3220 H 0 0 0 0 0 0 1.6973 -3.3623 1.4351 H 0 0 0 0 0 0 3.5970 -5.5468 0.6025 H 0 0 0 0 0 0 5.6333 -4.5266 1.1660 H 0 0 0 0 0 0 4.8974 -3.1821 1.9772 H 0 0 0 0 0 0 4.9598 -3.6049 -1.0352 H 0 0 0 0 0 0 5.8102 -2.3909 -0.1195 H 0 0 0 0 0 0 2.9995 -3.1255 3.2544 H 0 0 0 0 0 0 2.7903 -4.3439 4.5056 H 0 0 0 0 0 0 1.1621 -0.9545 3.5984 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03983516 > 33.4283 > 6.71277e-05 > 1 > ZINC03983516-1562 $$$$ ZINC03983524 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.2058 -1.5886 -2.0026 C 0 0 0 0 0 0 -1.1291 -1.8159 -1.0393 N 0 0 0 0 0 0 0.2156 -1.4705 -1.1715 C 0 0 0 0 0 0 0.7692 -1.4773 0.0786 C 0 0 0 0 0 0 -0.1514 -2.1408 0.9358 C 0 0 0 0 0 0 -1.2186 -2.5061 0.1626 C 0 0 0 0 0 0 -2.4319 -3.7881 0.4284 S 0 0 0 0 0 0 -2.3804 -4.1272 1.8568 O 0 0 0 0 0 0 -3.6901 -3.4217 -0.2359 O 0 0 0 0 0 0 -1.7482 -5.1473 -0.4343 N 0 0 0 0 0 0 -1.9779 -5.3176 -1.8808 C 0 0 0 0 0 0 -0.7986 -4.7839 -2.7231 C 0 0 0 0 0 0 0.7176 -5.1288 -0.8062 C 0 0 0 0 0 0 -0.4604 -5.7019 0.0166 C 0 0 0 0 0 0 1.6378 -4.7154 -3.0678 C 0 0 0 0 0 0 2.7722 -5.7404 -3.1694 C 0 0 0 0 0 0 2.1969 -7.0286 -3.3458 O 0 0 0 0 0 0 0.8881 -1.3069 -2.4812 C 0 0 0 0 0 0 2.1056 -1.0438 -2.4755 O 0 0 0 0 0 0 -2.5073 -2.4982 -2.5126 H 0 0 0 0 0 0 -3.0729 -1.1863 -1.4789 H 0 0 0 0 0 0 -1.9111 -0.8449 -2.7434 H 0 0 0 0 0 0 1.7853 -1.1774 0.2942 H 0 0 0 0 0 0 0.0144 -2.4582 1.9548 H 0 0 0 0 0 0 -2.1269 -6.3787 -2.0833 H 0 0 0 0 0 0 -2.9087 -4.8288 -2.1725 H 0 0 0 0 0 0 -0.7703 -3.7083 -2.7043 H 0 0 0 0 0 0 -0.9521 -5.0517 -3.7695 H 0 0 0 0 0 0 0.8784 -4.0809 -0.5763 H 0 0 0 0 0 0 1.6366 -5.6359 -0.5106 H 0 0 0 0 0 0 -0.3194 -5.4895 1.0783 H 0 0 0 0 0 0 -0.4945 -6.7882 -0.0735 H 0 0 0 0 0 0 1.2930 -4.4783 -4.0765 H 0 0 0 0 0 0 2.0072 -3.7778 -2.6523 H 0 0 0 0 0 0 3.4303 -5.4922 -4.0046 H 0 0 0 0 0 0 3.3867 -5.7354 -2.2674 H 0 0 0 0 0 0 2.8772 -7.6214 -3.6481 H 0 0 0 0 0 0 0.5212 -5.2837 -2.2705 N 0 3 0 0 0 0 0.5831 -6.2702 -2.4977 H 0 0 0 0 0 0 0.3021 -1.7198 -3.5071 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 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 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 27 1 0 0 0 12 28 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 38 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 38 39 1 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC03983524 > -63.1989 > 9.09376e-05 > 1 > ZINC03983524-1563 $$$$ ZINC03983789 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 4.0898 -4.8765 -0.5463 C 0 0 0 0 0 0 2.8435 -5.0913 0.1652 N 0 0 0 0 0 0 2.3218 -6.2738 0.5543 C 0 0 0 0 0 0 1.1535 -6.1953 1.1954 N 0 0 0 0 0 0 0.9191 -4.8263 1.2200 C 0 0 0 0 0 0 1.9157 -4.1506 0.6049 C 0 0 0 0 0 0 1.9199 -2.6972 0.4722 C 0 0 0 0 0 0 2.8093 -2.1042 -0.1411 O 0 0 0 0 0 0 0.8549 -2.0705 1.0528 N 0 0 0 0 0 0 -0.2061 -2.7262 1.6448 C 0 0 0 0 0 0 -1.1843 -2.0842 2.0387 O 0 0 0 0 0 0 -0.1648 -4.0900 1.7554 N 0 0 0 0 0 0 -1.2658 -4.8113 2.3992 C 0 0 0 0 0 0 0.8224 -0.5903 1.0168 C 0 0 0 0 0 0 0.0032 -0.0673 -0.1778 C 0 0 0 0 0 0 -0.9035 2.0962 -1.1721 C 0 0 0 0 0 0 -0.6672 3.6306 -1.0383 C 0 0 0 0 0 0 -1.4725 4.3723 -1.9363 O 0 0 0 0 0 0 -0.5235 1.6388 -2.6058 C 0 0 0 0 0 0 0.8931 1.6362 -2.7297 O 0 0 0 0 0 0 -2.3778 1.7737 -0.8084 C 0 0 0 0 0 0 -2.5185 1.8315 0.6069 O 0 0 0 0 0 0 4.7469 -4.2355 0.0425 H 0 0 0 0 0 0 4.5940 -5.8274 -0.7239 H 0 0 0 0 0 0 3.8913 -4.3988 -1.5062 H 0 0 0 0 0 0 2.8084 -7.2199 0.3612 H 0 0 0 0 0 0 -1.4971 -4.3813 3.3751 H 0 0 0 0 0 0 -2.1650 -4.7604 1.7845 H 0 0 0 0 0 0 -1.0347 -5.8648 2.5605 H 0 0 0 0 0 0 1.8325 -0.1754 0.9883 H 0 0 0 0 0 0 0.4098 -0.2051 1.9524 H 0 0 0 0 0 0 -1.0127 -0.4588 -0.1192 H 0 0 0 0 0 0 0.4378 -0.4406 -1.1062 H 0 0 0 0 0 0 -0.8882 3.9702 -0.0244 H 0 0 0 0 0 0 0.3774 3.8809 -1.2333 H 0 0 0 0 0 0 -1.3073 5.3017 -1.8274 H 0 0 0 0 0 0 -0.8975 0.6362 -2.8190 H 0 0 0 0 0 0 -0.9644 2.2921 -3.3616 H 0 0 0 0 0 0 1.1240 1.5817 -3.6521 H 0 0 0 0 0 0 -3.0713 2.4695 -1.2851 H 0 0 0 0 0 0 -2.6685 0.7792 -1.1503 H 0 0 0 0 0 0 -3.4436 1.7805 0.8301 H 0 0 0 0 0 0 -0.0237 1.4148 -0.1889 N 0 3 0 0 0 0 0.9107 1.7511 -0.3738 H 0 0 0 0 0 0 -0.3800 1.7285 0.7056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 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 27 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 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC03983789 > 20.1857 > 0.000115264 > 1 > ZINC03983789-1564 $$$$ ZINC03983789 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 4.0087 -4.9626 -0.6866 C 0 0 0 0 0 0 2.7993 -5.1561 0.1254 N 0 0 0 0 0 0 2.4034 -6.3656 0.5822 C 0 0 0 0 0 0 0.9498 -4.8479 1.2723 C 0 0 0 0 0 0 1.8982 -4.2165 0.5585 C 0 0 0 0 0 0 1.8291 -2.7346 0.3658 C 0 0 0 0 0 0 2.6572 -2.1469 -0.3280 O 0 0 0 0 0 0 0.7940 -2.1127 1.0028 N 0 0 0 0 0 0 -0.2078 -2.7710 1.6818 C 0 0 0 0 0 0 -1.1697 -2.1481 2.1258 O 0 0 0 0 0 0 -0.1268 -4.1286 1.8423 N 0 0 0 0 0 0 -1.1722 -4.8313 2.5977 C 0 0 0 0 0 0 0.7567 -0.6261 0.9693 C 0 0 0 0 0 0 -0.0982 -0.0614 -0.1873 C 0 0 0 0 0 0 -0.9023 2.1467 -1.1946 C 0 0 0 0 0 0 -0.6970 3.6749 -0.9660 C 0 0 0 0 0 0 -1.4305 4.4467 -1.8975 O 0 0 0 0 0 0 -0.3838 1.7657 -2.6079 C 0 0 0 0 0 0 1.0379 1.7133 -2.5788 O 0 0 0 0 0 0 -2.4006 1.7958 -0.9867 C 0 0 0 0 0 0 -2.6722 1.7558 0.4098 O 0 0 0 0 0 0 4.6862 -4.2770 -0.1743 H 0 0 0 0 0 0 4.5211 -5.9128 -0.8481 H 0 0 0 0 0 0 3.7347 -4.5377 -1.6539 H 0 0 0 0 0 0 2.9092 -7.3079 0.4128 H 0 0 0 0 0 0 -1.2700 -4.4134 3.6023 H 0 0 0 0 0 0 -2.1406 -4.7252 2.1042 H 0 0 0 0 0 0 -0.9792 -5.8974 2.7118 H 0 0 0 0 0 0 1.7683 -0.2170 0.9084 H 0 0 0 0 0 0 0.3840 -0.2416 1.9220 H 0 0 0 0 0 0 -1.1202 -0.4324 -0.0995 H 0 0 0 0 0 0 0.2944 -0.4241 -1.1382 H 0 0 0 0 0 0 -1.0123 3.9651 0.0383 H 0 0 0 0 0 0 0.3571 3.9449 -1.0569 H 0 0 0 0 0 0 -1.2918 5.3740 -1.7380 H 0 0 0 0 0 0 -0.7630 0.7936 -2.9264 H 0 0 0 0 0 0 -0.7184 2.4795 -3.3638 H 0 0 0 0 0 0 1.3671 1.8026 -3.4694 H 0 0 0 0 0 0 -3.0550 2.5196 -1.4773 H 0 0 0 0 0 0 -2.6504 0.8258 -1.4193 H 0 0 0 0 0 0 -3.6134 1.8351 0.5427 H 0 0 0 0 0 0 -0.0987 1.4254 -0.1731 N 0 3 0 0 0 0 0.8463 1.7553 -0.3191 H 0 0 0 0 0 0 -0.4892 1.7422 0.7056 H 0 0 0 0 0 0 1.2646 -6.1840 1.2877 N 0 3 0 0 0 0 0.7466 -6.9256 1.7488 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 5 1 0 0 0 2 3 1 0 0 0 3 25 1 0 0 0 3 45 2 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 4 45 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 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 20 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 42 1 45 1 M END > ZINC03983789 > 100.528 > 6.62679e-05 > 1 > ZINC03983789-1565 $$$$ ZINC03983833 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6273 -0.5903 5.6103 C 0 0 0 0 0 0 2.8805 -2.8482 4.6467 C 0 0 0 0 0 0 2.1094 -4.0376 4.0491 C 0 0 0 0 0 0 1.3098 -3.6612 2.8093 C 0 0 0 0 0 0 0.9599 -2.2969 2.5773 C 0 0 0 0 0 0 0.2031 -1.9616 1.4175 C 0 0 0 0 0 0 0.1472 -4.2215 0.7767 C 0 0 0 0 0 0 0.8913 -4.6717 1.8994 C 0 0 0 0 0 0 0.9695 -6.0971 1.7157 C 0 0 0 0 0 0 0.3677 -6.4912 0.6239 N 0 0 0 0 0 0 -0.1340 -5.3687 0.0507 N 0 0 0 0 0 0 -0.6504 -5.4542 -0.8185 H 0 0 0 0 0 0 1.5944 -7.0167 2.5560 N 0 0 0 0 0 0 -0.1558 -0.7099 1.1137 N 0 0 0 0 0 0 0.3419 0.0024 -0.0500 C 0 0 0 0 0 0 0.5402 1.4695 0.3571 C 0 0 0 0 0 0 1.1026 1.4962 1.6684 O 0 0 0 0 0 0 1.4435 -1.1901 3.5286 C 0 0 0 0 0 0 1.9335 0.2370 5.7720 H 0 0 0 0 0 0 2.9408 -0.9465 6.5935 H 0 0 0 0 0 0 3.5085 -0.1939 5.1017 H 0 0 0 0 0 0 3.7119 -2.5733 3.9935 H 0 0 0 0 0 0 3.3204 -3.1451 5.6012 H 0 0 0 0 0 0 2.8182 -4.8294 3.8001 H 0 0 0 0 0 0 1.4246 -4.4583 4.7879 H 0 0 0 0 0 0 2.0275 -6.8156 3.4426 H 0 0 0 0 0 0 1.5652 -8.0010 2.3085 H 0 0 0 0 0 0 -0.0232 -0.0032 1.8394 H 0 0 0 0 0 0 -0.3527 -0.0730 -0.8890 H 0 0 0 0 0 0 1.2941 -0.4233 -0.3734 H 0 0 0 0 0 0 1.1871 1.9868 -0.3551 H 0 0 0 0 0 0 -0.4141 2.0012 0.3653 H 0 0 0 0 0 0 1.3137 2.4072 1.8526 H 0 0 0 0 0 0 2.2137 -0.6219 3.0021 H 0 0 0 0 0 0 0.6249 -0.4963 3.7302 H 0 0 0 0 0 0 1.9875 -1.6773 4.8269 N 0 3 2 0 0 0 1.2027 -1.9836 5.3890 H 0 0 0 0 0 0 -0.1720 -2.9220 0.5528 N 0 3 0 0 0 0 -0.7235 -2.6528 -0.2640 H 0 0 0 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 14 1 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 38 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 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 M CHG 2 36 1 38 1 M END > ZINC03983833 > 36_R_18_2_1_37 > 84.8951 > 6.87668e-05 > 1 > 36_R_18_2_1_37 > 36_R_18_2_1_37 > ZINC03983833-1566 $$$$ ZINC03983971 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.0746 -4.6859 -0.5605 C 0 0 0 0 0 0 2.8268 -4.9465 0.1329 N 0 0 0 0 0 0 2.3253 -6.1501 0.4816 C 0 0 0 0 0 0 1.1501 -6.1139 1.1140 N 0 0 0 0 0 0 0.8884 -4.7511 1.1774 C 0 0 0 0 0 0 1.8769 -4.0379 0.5922 C 0 0 0 0 0 0 1.8534 -2.5812 0.5029 C 0 0 0 0 0 0 2.7350 -1.9527 -0.0855 O 0 0 0 0 0 0 0.7717 -1.9936 1.0933 N 0 0 0 0 0 0 -0.2825 -2.6873 1.6529 C 0 0 0 0 0 0 -1.2782 -2.0763 2.0531 O 0 0 0 0 0 0 -0.2148 -4.0527 1.7240 N 0 0 0 0 0 0 -1.3074 -4.8148 2.3343 C 0 0 0 0 0 0 0.7111 -0.5142 1.1064 C 0 0 0 0 0 0 -0.1108 0.0325 -0.0751 C 0 0 0 0 0 0 -1.0340 2.1413 -1.0549 C 0 0 0 0 0 0 -2.4783 2.2326 -0.5260 C 0 0 0 0 0 0 -2.4164 2.5929 0.8460 O 0 0 0 0 0 0 -0.4236 3.5212 -1.3601 C 0 0 0 0 0 0 0.9809 3.3490 -1.4782 O 0 0 0 0 0 0 4.7133 -4.0493 0.0527 H 0 0 0 0 0 0 4.5996 -5.6209 -0.7609 H 0 0 0 0 0 0 3.8747 -4.1845 -1.5078 H 0 0 0 0 0 0 2.8322 -7.0803 0.2646 H 0 0 0 0 0 0 -1.5628 -4.4142 3.3166 H 0 0 0 0 0 0 -2.1986 -4.7702 1.7075 H 0 0 0 0 0 0 -1.0533 -5.8661 2.4739 H 0 0 0 0 0 0 1.7127 -0.0780 1.0980 H 0 0 0 0 0 0 0.2863 -0.1683 2.0518 H 0 0 0 0 0 0 -1.1229 -0.3755 -0.0512 H 0 0 0 0 0 0 0.3395 -0.2743 -1.0213 H 0 0 0 0 0 0 -1.0075 1.5553 -1.9762 H 0 0 0 0 0 0 -3.0643 2.9595 -1.0924 H 0 0 0 0 0 0 -2.9881 1.2713 -0.6162 H 0 0 0 0 0 0 -3.3001 2.7305 1.1767 H 0 0 0 0 0 0 -0.8379 3.9362 -2.2812 H 0 0 0 0 0 0 -0.6306 4.2362 -0.5605 H 0 0 0 0 0 0 1.3684 4.1533 -1.8124 H 0 0 0 0 0 0 -0.1875 1.5049 -0.0317 N 0 3 0 0 0 0 0.7226 1.9307 -0.1881 H 0 0 0 0 0 0 -0.5865 1.8339 0.8425 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 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 25 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 30 1 0 0 0 15 31 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 32 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 1 39 1 M END > ZINC03983971 > -1.66837 > 9.73743e-05 > 1 > ZINC03983971-1567 $$$$ ZINC03983971 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.0886 -4.7063 -0.5791 C 0 0 0 0 0 0 2.8428 -4.9732 0.1531 N 0 0 0 0 0 0 2.4643 -6.2130 0.5374 C 0 0 0 0 0 0 0.9216 -4.7740 1.2021 C 0 0 0 0 0 0 1.8862 -4.0826 0.5703 C 0 0 0 0 0 0 1.7759 -2.5971 0.4327 C 0 0 0 0 0 0 2.6195 -1.9542 -0.1897 O 0 0 0 0 0 0 0.6855 -2.0369 1.0337 N 0 0 0 0 0 0 -0.3311 -2.7553 1.6232 C 0 0 0 0 0 0 -1.3408 -2.1831 2.0285 O 0 0 0 0 0 0 -0.2107 -4.1148 1.7362 N 0 0 0 0 0 0 -1.2725 -4.8826 2.3999 C 0 0 0 0 0 0 0.6005 -0.5526 1.0632 C 0 0 0 0 0 0 -0.2215 0.0378 -0.1041 C 0 0 0 0 0 0 -1.0540 2.2041 -1.0708 C 0 0 0 0 0 0 -2.4971 2.3960 -0.5636 C 0 0 0 0 0 0 -2.4381 2.6595 0.8314 O 0 0 0 0 0 0 -0.3428 3.5392 -1.3598 C 0 0 0 0 0 0 1.0515 3.2713 -1.4181 O 0 0 0 0 0 0 4.7107 -4.0194 -0.0024 H 0 0 0 0 0 0 4.6434 -5.6313 -0.7469 H 0 0 0 0 0 0 3.8549 -4.2522 -1.5437 H 0 0 0 0 0 0 3.0118 -7.1303 0.3601 H 0 0 0 0 0 0 -1.4521 -4.5024 3.4082 H 0 0 0 0 0 0 -2.2106 -4.7987 1.8472 H 0 0 0 0 0 0 -1.0426 -5.9433 2.4945 H 0 0 0 0 0 0 1.5987 -0.1076 1.0672 H 0 0 0 0 0 0 0.1734 -0.2241 2.0142 H 0 0 0 0 0 0 -1.2428 -0.3472 -0.0822 H 0 0 0 0 0 0 0.2169 -0.2549 -1.0603 H 0 0 0 0 0 0 -1.0526 1.6216 -1.9946 H 0 0 0 0 0 0 -3.0002 3.2086 -1.0927 H 0 0 0 0 0 0 -3.0910 1.4945 -0.7262 H 0 0 0 0 0 0 -3.2970 2.9460 1.1339 H 0 0 0 0 0 0 -0.6912 3.9739 -2.2992 H 0 0 0 0 0 0 -0.5331 4.2733 -0.5733 H 0 0 0 0 0 0 1.5028 4.0455 -1.7472 H 0 0 0 0 0 0 -0.2673 1.5141 -0.0328 N 0 3 0 0 0 0 0.6538 1.9304 -0.1593 H 0 0 0 0 0 0 -0.6930 1.8506 0.8278 H 0 0 0 0 0 0 1.2816 -6.0986 1.1823 N 0 3 0 0 0 0 0.7646 -6.8756 1.5821 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 5 1 0 0 0 2 3 1 0 0 0 3 23 1 0 0 0 3 41 2 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 4 41 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 24 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 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 31 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 41 42 1 0 0 0 M CHG 2 38 1 41 1 M END > ZINC03983971 > 78.2214 > 9.76499e-05 > 1 > ZINC03983971-1568 $$$$ ZINC03985065 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.0780 -4.9780 0.0453 C 0 0 0 0 0 0 1.2020 -4.1745 -0.1956 C 0 0 0 0 0 0 0.9168 -2.7953 -0.0445 O 0 0 0 0 0 0 1.9006 -1.8861 -0.2085 C 0 0 0 0 0 0 3.0567 -2.2100 -0.4940 O 0 0 0 0 0 0 1.4372 -0.5076 -0.0129 C 0 0 0 0 0 0 2.2024 0.6480 -0.0955 C 0 0 0 0 0 0 1.3460 1.7208 0.1494 N 0 0 0 0 0 0 0.1477 1.1680 0.3822 C 0 0 0 0 0 0 0.1179 -0.1539 0.2891 N 0 0 0 0 0 0 1.7051 3.1724 0.2042 C 0 0 1 0 0 0 2.3703 3.2659 1.0649 H 0 0 0 0 0 0 2.3270 3.6406 -1.1181 C 0 0 1 0 0 0 2.1924 2.9049 -1.9136 H 0 0 0 0 0 0 1.5586 4.9334 -1.4267 C 0 0 1 0 0 0 0.8710 4.7534 -2.2553 H 0 0 0 0 0 0 0.7681 5.2191 -0.1384 C 0 0 2 0 0 0 1.3902 5.7773 0.5653 H 0 0 0 0 0 0 0.5397 3.9159 0.3731 O 0 0 0 0 0 0 -0.5838 5.9170 -0.3729 C 0 0 0 0 0 0 -1.0368 6.5172 0.8244 O 0 0 0 0 0 0 2.4628 5.9901 -1.7545 O 0 0 0 0 0 0 3.6869 3.9836 -0.9679 O 0 0 0 0 0 0 3.5555 0.8747 -0.3632 N 0 0 0 0 0 0 -0.4640 -4.8046 1.0500 H 0 0 0 0 0 0 -0.8545 -4.6975 -0.6664 H 0 0 0 0 0 0 0.1083 -6.0462 -0.0636 H 0 0 0 0 0 0 1.5850 -4.3662 -1.1990 H 0 0 0 0 0 0 1.9745 -4.4734 0.5145 H 0 0 0 0 0 0 -0.7281 1.7516 0.6263 H 0 0 0 0 0 0 -0.4774 6.7053 -1.1188 H 0 0 0 0 0 0 -1.3242 5.2109 -0.7514 H 0 0 0 0 0 0 -1.9369 6.7869 0.7185 H 0 0 0 0 0 0 1.9827 6.8056 -1.7882 H 0 0 0 0 0 0 3.6975 4.8935 -1.2747 H 0 0 0 0 0 0 4.1888 0.1056 -0.5512 H 0 0 0 0 0 0 3.9718 1.7989 -0.4657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03985065 > 11_R_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 75.4676 > 4.12081e-05 > 1 > 11_R_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 11_R_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC03985065-1569 $$$$ ZINC03985065 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5235 -4.4679 0.2535 C 0 0 0 0 0 0 0.7248 -3.8053 -0.3353 C 0 0 0 0 0 0 0.6980 -2.4145 -0.0471 O 0 0 0 0 0 0 1.7109 -1.6347 -0.4760 C 0 0 0 0 0 0 2.6780 -2.0423 -1.1157 O 0 0 0 0 0 0 1.5116 -0.2144 -0.0799 C 0 0 0 0 0 0 2.3160 0.8973 -0.3123 C 0 0 0 0 0 0 1.7169 2.0085 0.2400 N 0 0 0 0 0 0 0.5843 1.5072 0.8008 C 0 0 0 0 0 0 2.1879 3.4268 0.3149 C 0 0 1 0 0 0 3.0378 3.4030 0.9997 H 0 0 0 0 0 0 2.5181 3.9685 -1.0869 C 0 0 1 0 0 0 2.1503 3.2945 -1.8628 H 0 0 0 0 0 0 1.7676 5.2973 -1.1167 C 0 0 1 0 0 0 1.4525 5.5696 -2.1261 H 0 0 0 0 0 0 0.5779 5.0455 -0.1780 C 0 0 2 0 0 0 0.2059 5.9687 0.2689 H 0 0 0 0 0 0 1.1442 4.2027 0.8252 O 0 0 0 0 0 0 -0.5810 4.2951 -0.8717 C 0 0 0 0 0 0 -1.5208 3.8658 0.0958 O 0 0 0 0 0 0 2.6137 6.3255 -0.6077 O 0 0 0 0 0 0 3.8886 4.2377 -1.2532 O 0 0 0 0 0 0 3.4951 0.9572 -0.9598 N 0 0 0 0 0 0 -0.5660 -4.3441 1.3359 H 0 0 0 0 0 0 -1.4349 -4.0482 -0.1730 H 0 0 0 0 0 0 -0.5249 -5.5383 0.0445 H 0 0 0 0 0 0 0.7586 -3.9616 -1.4148 H 0 0 0 0 0 0 1.6239 -4.2562 0.0883 H 0 0 0 0 0 0 -0.1093 2.1399 1.3336 H 0 0 0 0 0 0 -1.0774 4.9473 -1.5928 H 0 0 0 0 0 0 -0.2306 3.4264 -1.4289 H 0 0 0 0 0 0 -1.9505 4.6275 0.4663 H 0 0 0 0 0 0 2.1419 7.1482 -0.5894 H 0 0 0 0 0 0 3.9671 5.1564 -0.9862 H 0 0 0 0 0 0 3.9341 0.1294 -1.3541 H 0 0 0 0 0 0 4.0127 1.8239 -1.1047 H 0 0 0 0 0 0 0.4104 0.2006 0.6304 N 0 3 0 0 0 0 -0.3544 -0.3841 0.9486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 9 37 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03985065 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 78.8793 > 9.7444e-05 > 1 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC03985065-1570 $$$$ ZINC03986121 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2462 8.8338 -3.4383 C 0 0 0 0 0 0 5.0483 8.3377 -2.2350 C 0 0 0 0 0 0 4.4279 7.1636 -1.7400 O 0 0 0 0 0 0 5.0822 6.6366 -0.5954 C 0 0 0 0 0 0 4.3282 5.4088 -0.1633 C 0 0 0 0 0 0 4.9304 4.2554 0.1413 N 0 0 0 0 0 0 3.8635 3.4138 0.4256 C 0 0 0 0 0 0 2.5990 4.0609 0.2966 C 0 0 0 0 0 0 2.9801 5.3521 -0.0499 N 0 0 0 0 0 0 2.0905 6.4240 -0.3112 N 0 0 1 0 0 0 1.5738 7.1142 0.8657 C 0 0 0 0 0 0 2.6703 7.9246 1.5732 C 0 0 0 0 0 0 0.4232 8.0185 0.4068 C 0 0 0 0 0 0 1.3984 3.3449 0.5159 C 0 0 0 0 0 0 0.1217 3.9310 0.3613 C 0 0 0 0 0 0 -1.0424 3.1734 0.5981 C 0 0 0 0 0 0 -0.9399 1.8236 0.9868 C 0 0 0 0 0 0 0.3273 1.2274 1.1332 C 0 0 0 0 0 0 1.4938 1.9816 0.8947 C 0 0 0 0 0 0 3.8825 2.0504 0.8003 C 0 0 0 0 0 0 5.0423 1.3946 0.9337 N 0 0 0 0 0 0 -2.0577 1.0787 1.2203 O 0 0 0 0 0 0 4.6884 9.7389 -3.8556 H 0 0 0 0 0 0 4.2185 8.0828 -4.2284 H 0 0 0 0 0 0 3.2180 9.0642 -3.1585 H 0 0 0 0 0 0 5.0751 9.1086 -1.4629 H 0 0 0 0 0 0 6.0775 8.1278 -2.5310 H 0 0 0 0 0 0 5.1072 7.3600 0.2193 H 0 0 0 0 0 0 6.1116 6.3665 -0.8364 H 0 0 0 0 0 0 2.5475 7.0470 -0.9695 H 0 0 0 0 0 0 1.1715 6.3790 1.5643 H 0 0 0 0 0 0 3.1313 8.6507 0.9021 H 0 0 0 0 0 0 2.2546 8.4815 2.4142 H 0 0 0 0 0 0 3.4531 7.2837 1.9782 H 0 0 0 0 0 0 -0.3664 7.4460 -0.0816 H 0 0 0 0 0 0 -0.0303 8.5354 1.2536 H 0 0 0 0 0 0 0.7636 8.7798 -0.2968 H 0 0 0 0 0 0 0.0079 4.9577 0.0510 H 0 0 0 0 0 0 -2.0108 3.6387 0.4748 H 0 0 0 0 0 0 0.3836 0.1888 1.4257 H 0 0 0 0 0 0 5.1315 0.4089 1.1228 H 0 0 0 0 0 0 5.8964 1.8992 0.7236 H 0 0 0 0 0 0 -2.8803 1.5315 1.0972 H 0 0 0 0 0 0 2.7144 1.4038 1.0220 N 0 3 0 0 0 0 2.7203 0.4213 1.2960 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 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 20 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 44 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03986121 > 33.68 > 0.000106642 > 1 > 10_R_9_11_30 > 10_R_9_11_30 > ZINC03986121-1571 $$$$ ZINC03987734 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.6939 -2.3782 4.6249 C 0 0 0 0 0 0 2.4251 -1.1600 3.9457 O 0 0 0 0 0 0 1.1219 -0.7177 3.8892 C 0 0 0 0 0 0 0.0209 -1.4136 4.4398 C 0 0 0 0 0 0 -1.2759 -0.8802 4.3320 C 0 0 0 0 0 0 -1.4990 0.3566 3.6858 C 0 0 0 0 0 0 -0.4083 1.0557 3.1125 C 0 0 0 0 0 0 0.8937 0.5053 3.2292 C 0 0 0 0 0 0 -0.6696 2.2507 2.4699 O 0 0 0 0 0 0 0.4216 2.9954 1.9473 C 0 0 0 0 0 0 -2.8690 0.9029 3.5754 C 0 0 0 0 0 0 -3.7197 1.0260 4.5382 N 0 0 0 0 0 0 -3.3388 0.7644 5.8136 N 0 0 0 0 0 0 -4.1426 0.8948 6.8796 C 0 0 0 0 0 0 -5.3188 1.2504 6.8145 O 0 0 0 0 0 0 -3.5269 0.6135 8.2436 C 0 0 0 0 0 0 -2.7667 1.7622 8.6881 N 0 0 0 0 0 0 -3.1351 3.0174 8.9729 C 0 0 0 0 0 0 -2.1048 3.7468 9.3589 N 0 0 0 0 0 0 -1.0426 2.8600 9.2954 N 0 0 0 0 0 0 -1.4298 1.6796 8.8992 N 0 0 0 0 0 0 -4.4396 3.4573 8.8586 N 0 0 0 0 0 0 2.3998 -2.3236 5.6740 H 0 0 0 0 0 0 2.1878 -3.2196 4.1498 H 0 0 0 0 0 0 3.7648 -2.5784 4.5936 H 0 0 0 0 0 0 0.1436 -2.3615 4.9415 H 0 0 0 0 0 0 -2.1089 -1.4374 4.7367 H 0 0 0 0 0 0 1.7541 1.0063 2.8137 H 0 0 0 0 0 0 0.9453 2.4420 1.1668 H 0 0 0 0 0 0 1.1274 3.2739 2.7311 H 0 0 0 0 0 0 0.0466 3.9165 1.5012 H 0 0 0 0 0 0 -3.1771 1.2431 2.5860 H 0 0 0 0 0 0 -2.3659 0.5190 5.9333 H 0 0 0 0 0 0 -4.3129 0.4160 8.9728 H 0 0 0 0 0 0 -2.8850 -0.2667 8.2028 H 0 0 0 0 0 0 -5.1035 2.9220 8.3089 H 0 0 0 0 0 0 -4.6130 4.4475 8.9314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03987734 > -5.44384 > 0.000103548 > 1 > ZINC03987734-1572 $$$$ ZINC03987906 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 0.3111 4.1368 0.6411 C 0 0 0 0 0 0 -1.1111 3.5892 0.5929 C 0 0 0 0 0 0 -1.4956 2.3867 0.0609 C 0 0 0 0 0 0 -2.9269 1.9872 0.0869 C 0 0 0 0 0 0 -3.4698 0.9651 -0.3316 O 0 0 0 0 0 0 -3.7685 2.9268 0.6803 N 0 0 0 0 0 0 -4.7515 2.7083 0.7257 H 0 0 0 0 0 0 -3.3824 4.1417 1.2181 C 0 0 0 0 0 0 -4.1901 4.9096 1.7217 O 0 0 0 0 0 0 -2.0328 4.4483 1.1591 N 0 0 0 0 0 0 -1.7709 5.3402 1.5573 H 0 0 0 0 0 0 -0.4998 1.4664 -0.5469 C 0 0 0 0 0 0 -0.4677 0.3071 -1.1225 N 0 0 0 0 0 0 -1.5522 -0.4647 -1.3336 N 0 0 0 0 0 0 -1.5233 -1.6640 -1.9283 C 0 0 0 0 0 0 -0.4928 -2.1905 -2.3477 O 0 0 0 0 0 0 -2.8706 -2.3798 -2.0710 C 0 0 0 0 0 0 -2.7517 -3.7513 -2.7644 C 0 0 0 0 0 0 -4.0961 -4.4790 -2.9134 C 0 0 0 0 0 0 -3.9322 -5.8391 -3.6082 C 0 0 0 0 0 0 -5.2630 -6.5888 -3.7702 C 0 0 0 0 0 0 -5.9579 -8.3618 -4.5347 H 0 0 0 0 0 0 -4.6722 -7.7464 -5.3584 H 0 0 0 0 0 0 0.7169 4.2442 -0.3658 H 0 0 0 0 0 0 0.3597 5.1175 1.1162 H 0 0 0 0 0 0 0.9618 3.4695 1.2082 H 0 0 0 0 0 0 0.4888 1.9151 -0.4799 H 0 0 0 0 0 0 -2.4353 -0.0735 -1.0037 H 0 0 0 0 0 0 -3.3005 -2.4987 -1.0758 H 0 0 0 0 0 0 -3.5429 -1.7317 -2.6342 H 0 0 0 0 0 0 -2.2987 -3.6131 -3.7482 H 0 0 0 0 0 0 -2.0576 -4.3758 -2.1984 H 0 0 0 0 0 0 -4.5425 -4.6151 -1.9268 H 0 0 0 0 0 0 -4.7843 -3.8502 -3.4811 H 0 0 0 0 0 0 -3.4716 -5.6795 -4.5852 H 0 0 0 0 0 0 -3.2299 -6.4442 -3.0315 H 0 0 0 0 0 0 -5.7220 -6.7545 -2.7936 H 0 0 0 0 0 0 -5.9644 -5.9875 -4.3520 H 0 0 0 0 0 0 -5.0695 -7.8890 -4.4402 N 0 3 0 0 0 0 -4.4445 -8.4666 -3.8950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 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 27 1 0 0 0 13 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 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 39 1 0 0 0 23 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03987906 > 4.92222 > 7.05174e-05 > 1 > ZINC03987906-1573 $$$$ ZINC03990079 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -0.4651 3.3171 -0.3764 C 0 0 0 0 0 0 0.4151 2.1479 0.0461 C 0 0 0 0 0 0 0.2821 1.1289 -1.0917 C 0 0 2 0 0 0 1.0985 1.2538 -1.8051 H 0 0 0 0 0 0 -0.9850 1.4525 -1.7592 N 0 0 0 0 0 0 -1.5801 2.6655 -1.1941 C 0 0 0 0 0 0 -1.4826 0.7047 -2.7651 C 0 0 0 0 0 0 -0.8568 -0.2307 -3.2575 O 0 0 0 0 0 0 -2.8793 0.9889 -3.3397 C 0 0 2 0 0 0 -2.9877 2.0630 -3.4904 H 0 0 0 0 0 0 -3.9967 0.4617 -2.3932 C 0 0 0 0 0 0 -5.2698 1.3346 -2.3077 C 0 0 0 0 0 0 -6.1732 1.2936 -3.5509 C 0 0 0 0 0 0 -5.6040 2.0963 -4.6260 N 0 0 0 0 0 0 -5.1220 1.7235 -5.8681 C 0 0 0 0 0 0 -4.4965 2.5564 -6.5842 N 0 0 0 0 0 0 -3.8261 2.0727 -7.6855 N 0 3 0 0 0 0 -4.3476 2.1565 -8.7858 O 0 0 0 0 0 0 -2.7522 1.5150 -7.4781 O 0 5 0 0 0 0 -5.3369 0.3715 -6.1070 N 0 0 0 0 0 0 0.3281 -0.2616 -0.6004 C 0 0 0 0 0 0 0.3492 -1.3496 -0.2137 N 0 0 0 0 0 0 0.1103 3.9977 -1.0068 H 0 0 0 0 0 0 -0.8391 3.8923 0.4725 H 0 0 0 0 0 0 0.0304 1.7199 0.9740 H 0 0 0 0 0 0 1.4503 2.4401 0.2287 H 0 0 0 0 0 0 -1.9459 3.3593 -1.9522 H 0 0 0 0 0 0 -2.4139 2.3948 -0.5440 H 0 0 0 0 0 0 -4.2649 -0.5664 -2.6422 H 0 0 0 0 0 0 -3.6082 0.3963 -1.3744 H 0 0 0 0 0 0 -5.8629 0.9900 -1.4580 H 0 0 0 0 0 0 -5.0023 2.3644 -2.0642 H 0 0 0 0 0 0 -6.3765 0.2642 -3.8465 H 0 0 0 0 0 0 -7.1434 1.7270 -3.2995 H 0 0 0 0 0 0 -5.7963 3.0946 -4.5377 H 0 0 0 0 0 0 -6.2435 0.0593 -5.7695 H 0 0 0 0 0 0 -5.3333 0.1370 -7.1000 H 0 0 0 0 0 0 -2.5998 -0.5987 -4.5592 H 0 0 0 0 0 0 -3.8959 0.3440 -5.0508 H 0 0 0 0 0 0 -2.9507 0.3442 -4.6657 N 0 3 0 0 0 0 -2.3327 0.8120 -5.3148 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 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 11 1 0 0 0 9 40 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 3 0 0 0 38 40 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 M CHG 3 17 1 19 -1 40 1 M END > ZINC03990079 > 3_S_5_21_2_4 > 9_S_40_7_11_10 > -6.10647 > 4.15657e-05 > 1 > 3_S_5_21_2_4 > 9_S_40_7_11_10 > 3_S_5_21_2_4 > 9_S_40_7_11_10 > ZINC03990079-1574 $$$$ ZINC03990081 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 5.3480 -6.1078 -0.3901 C 0 0 0 0 0 0 5.1290 -7.0014 -1.6095 C 0 0 0 0 0 0 3.8103 -6.2243 -2.5427 S 0 0 0 0 0 0 3.0124 -5.6580 -1.0292 C 0 0 0 0 0 0 4.0677 -5.4879 -0.0215 N 0 0 0 0 0 0 3.9234 -4.8246 1.1460 C 0 0 0 0 0 0 4.8222 -4.7393 1.9827 O 0 0 0 0 0 0 2.5993 -4.1323 1.5061 C 0 0 2 0 0 0 1.7593 -4.7352 1.1579 H 0 0 0 0 0 0 2.5360 -2.7150 0.8875 C 0 0 0 0 0 0 1.1580 -2.0368 1.0164 C 0 0 0 0 0 0 1.1218 -0.6462 0.3615 C 0 0 0 0 0 0 -0.2504 0.0270 0.5041 C 0 0 0 0 0 0 -0.2624 1.3604 -0.0769 N 0 0 0 0 0 0 -1.3084 2.2502 0.0751 C 0 0 0 0 0 0 -1.0519 3.5043 0.2496 N 0 0 0 0 0 0 -2.1065 4.3881 0.4201 N 0 3 0 0 0 0 -2.6186 4.8976 -0.5706 O 0 0 0 0 0 0 -2.4868 4.6373 1.5590 O 0 5 0 0 0 0 -2.5593 1.6655 0.0119 N 0 0 0 0 0 0 6.0596 -5.3171 -0.6351 H 0 0 0 0 0 0 5.7770 -6.6833 0.4327 H 0 0 0 0 0 0 4.8000 -7.9950 -1.3018 H 0 0 0 0 0 0 6.0306 -7.1194 -2.2127 H 0 0 0 0 0 0 2.3030 -6.4191 -0.7004 H 0 0 0 0 0 0 2.4626 -4.7429 -1.2478 H 0 0 0 0 0 0 2.7898 -2.7625 -0.1733 H 0 0 0 0 0 0 3.3044 -2.0774 1.3306 H 0 0 0 0 0 0 0.8786 -1.9341 2.0654 H 0 0 0 0 0 0 0.3939 -2.6632 0.5520 H 0 0 0 0 0 0 1.3741 -0.7292 -0.6976 H 0 0 0 0 0 0 1.8851 -0.0104 0.8135 H 0 0 0 0 0 0 -0.5294 0.1036 1.5568 H 0 0 0 0 0 0 -1.0134 -0.5804 0.0152 H 0 0 0 0 0 0 0.6533 1.7704 -0.2129 H 0 0 0 0 0 0 -3.4216 2.1952 0.0586 H 0 0 0 0 0 0 -2.7232 0.7108 -0.2644 H 0 0 0 0 0 0 3.4414 -3.7070 3.2739 H 0 0 0 0 0 0 1.7927 -3.4475 3.3024 H 0 0 0 0 0 0 2.5327 -4.0505 2.9801 N 0 3 0 0 0 0 2.4405 -4.9793 3.3654 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 40 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 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 40 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 M CHG 3 17 1 19 -1 40 1 M END > ZINC03990081 > 8_S_40_6_10_9 > 17.2269 > 0.000106887 > 1 > 8_S_40_6_10_9 > 8_S_40_6_10_9 > ZINC03990081-1575 $$$$ ZINC03991957 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -7.6163 3.3238 4.4989 C 0 0 0 0 0 0 -7.2445 3.2604 3.0216 C 0 0 0 0 0 0 -6.1110 3.7767 2.4512 C 0 0 0 0 0 0 -5.8854 3.6347 0.9876 C 0 0 0 0 0 0 -4.9458 4.0272 0.2925 O 0 0 0 0 0 0 -6.9019 2.9557 0.3185 N 0 0 0 0 0 0 -6.8108 2.8246 -0.6773 H 0 0 0 0 0 0 -8.0471 2.4334 0.8936 C 0 0 0 0 0 0 -8.8912 1.8501 0.2295 O 0 0 0 0 0 0 -8.1917 2.6040 2.2606 N 0 0 0 0 0 0 -9.0361 2.2141 2.6598 H 0 0 0 0 0 0 -5.0921 4.4798 3.2760 C 0 0 0 0 0 0 -3.9478 5.0675 3.1151 N 0 0 0 0 0 0 -3.3272 5.1801 1.9271 N 0 0 0 0 0 0 -2.1285 5.7453 1.7456 C 0 0 0 0 0 0 -1.4506 6.2421 2.6449 O 0 0 0 0 0 0 -1.5718 5.7844 0.3216 C 0 0 2 0 0 0 -2.3419 6.2056 -0.3263 H 0 0 0 0 0 0 -1.1831 4.3681 -0.1641 C 0 0 0 0 0 0 -0.5947 4.2908 -1.5916 C 0 0 0 0 0 0 -1.5981 4.7435 -2.6664 C 0 0 0 0 0 0 -0.1106 2.8640 -1.8916 C 0 0 0 0 0 0 -0.7255 7.6044 0.6124 H 0 0 0 0 0 0 0.2070 6.3610 1.0566 H 0 0 0 0 0 0 -7.7026 4.3592 4.8317 H 0 0 0 0 0 0 -8.5714 2.8382 4.7045 H 0 0 0 0 0 0 -6.8625 2.8242 5.1090 H 0 0 0 0 0 0 -5.4192 4.4939 4.3137 H 0 0 0 0 0 0 -3.8420 4.7707 1.1425 H 0 0 0 0 0 0 -2.0596 3.7173 -0.1185 H 0 0 0 0 0 0 -0.4701 3.9317 0.5393 H 0 0 0 0 0 0 0.2840 4.9329 -1.6586 H 0 0 0 0 0 0 -2.5130 4.1490 -2.6346 H 0 0 0 0 0 0 -1.8780 5.7916 -2.5662 H 0 0 0 0 0 0 -1.1770 4.6268 -3.6667 H 0 0 0 0 0 0 -0.9315 2.1456 -1.8618 H 0 0 0 0 0 0 0.3423 2.7981 -2.8823 H 0 0 0 0 0 0 0.6415 2.5335 -1.1738 H 0 0 0 0 0 0 -0.4079 6.6902 0.3230 N 0 3 0 0 0 0 0.0557 6.7211 -0.5703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 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 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 39 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 22 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03991957 > 17_S_39_15_19_18 > -15.5155 > 5.79814e-05 > 1 > 17_S_39_15_19_18 > 17_S_39_15_19_18 > ZINC03991957-1576 $$$$ ZINC03992772 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.3710 1.5798 1.7677 C 0 0 0 0 0 0 1.1101 1.6571 1.1181 O 0 0 0 0 0 0 0.4014 2.8375 1.2170 C 0 0 0 0 0 0 0.8511 3.9840 1.9153 C 0 0 0 0 0 0 0.0498 5.1391 1.9681 C 0 0 0 0 0 0 -1.1969 5.1648 1.3174 C 0 0 0 0 0 0 -1.6549 4.0396 0.5934 C 0 0 0 0 0 0 -0.8499 2.8742 0.5678 C 0 0 0 0 0 0 -1.2371 1.7423 -0.0894 O 0 0 0 0 0 0 -2.9697 4.0629 -0.0877 C 0 0 0 0 0 0 -3.4376 5.0229 -0.8135 N 0 0 0 0 0 0 -2.6263 6.0508 -1.1645 N 0 0 0 0 0 0 -3.0486 7.2172 -1.6818 C 0 0 0 0 0 0 -4.2295 7.4527 -1.9360 O 0 0 0 0 0 0 -1.9922 8.2848 -1.9863 C 0 0 0 0 0 0 -0.8935 8.2855 -1.0349 N 0 0 3 0 0 0 0.2419 7.5777 -1.2254 N 0 0 0 0 0 0 0.8821 7.8965 -0.1195 C 0 0 0 0 0 0 0.1984 8.7144 0.7208 N 0 0 0 0 0 0 -0.9290 8.9612 0.1341 N 0 0 0 0 0 0 2.1531 7.4231 0.1860 N 0 0 0 0 0 0 2.2742 1.7211 2.8451 H 0 0 0 0 0 0 2.8013 0.5919 1.6031 H 0 0 0 0 0 0 3.0714 2.3144 1.3679 H 0 0 0 0 0 0 1.8027 4.0027 2.4238 H 0 0 0 0 0 0 0.3916 6.0110 2.5083 H 0 0 0 0 0 0 -1.8059 6.0557 1.3873 H 0 0 0 0 0 0 -0.5560 1.0904 0.0139 H 0 0 0 0 0 0 -3.5960 3.1792 0.0407 H 0 0 0 0 0 0 -1.6425 5.9037 -0.9807 H 0 0 0 0 0 0 -1.5980 8.1224 -2.9892 H 0 0 0 0 0 0 -2.4611 9.2692 -1.9792 H 0 0 0 0 0 0 2.6906 7.0379 -0.5738 H 0 0 0 0 0 0 2.6513 7.9131 0.9124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03992772 > -12.3183 > 0.000138929 > 1 > ZINC03992772-1577 $$$$ ZINC03993019 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.6450 1.8663 -2.7701 C 0 0 0 0 0 0 -3.2853 1.2709 -1.5307 O 0 0 0 0 0 0 -3.0037 2.0958 -0.4656 C 0 0 0 0 0 0 -3.1004 3.5046 -0.5007 C 0 0 0 0 0 0 -2.7983 4.2614 0.6453 C 0 0 0 0 0 0 -2.4029 3.6393 1.8490 C 0 0 0 0 0 0 -2.2790 2.2220 1.8891 C 0 0 0 0 0 0 -2.5941 1.4725 0.7275 C 0 0 0 0 0 0 -1.8713 1.6274 3.0671 O 0 0 0 0 0 0 -1.5151 0.2481 3.0432 C 0 0 0 0 0 0 -2.0942 4.5508 2.9891 C 0 0 0 0 0 0 -2.5051 4.5438 4.2212 N 0 0 0 0 0 0 -3.2998 3.4386 4.4162 N 0 0 0 0 0 0 -3.9302 3.2161 5.5867 C 0 0 0 0 0 0 -4.3488 3.9723 7.4373 H 0 0 0 0 0 0 -4.6967 1.9756 5.7441 C 0 0 0 0 0 0 -5.7369 1.7876 6.7032 C 0 0 0 0 0 0 -6.1915 0.5674 6.6485 N 0 0 0 0 0 0 -5.4609 -0.0360 5.6120 O 0 0 0 0 0 0 -4.5343 0.8678 5.0652 N 0 0 0 0 0 0 -6.2139 2.7129 7.6440 N 0 0 0 0 0 0 -3.8097 1.0836 -3.5108 H 0 0 0 0 0 0 -4.5701 2.4379 -2.6850 H 0 0 0 0 0 0 -2.8525 2.5141 -3.1473 H 0 0 0 0 0 0 -3.4029 4.0279 -1.3960 H 0 0 0 0 0 0 -2.8773 5.3384 0.5861 H 0 0 0 0 0 0 -2.5282 0.3948 0.7130 H 0 0 0 0 0 0 -2.3844 -0.3862 2.8639 H 0 0 0 0 0 0 -1.1003 -0.0346 4.0109 H 0 0 0 0 0 0 -0.7546 0.0407 2.2885 H 0 0 0 0 0 0 -1.4488 5.3891 2.7208 H 0 0 0 0 0 0 -3.2644 2.6926 3.7209 H 0 0 0 0 0 0 -6.8793 3.3605 7.2387 H 0 0 0 0 0 0 -6.7268 2.2172 8.3672 H 0 0 0 0 0 0 -3.8202 4.1219 6.5793 N 0 3 0 0 0 0 -3.2423 4.9425 6.4545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 16 1 0 0 0 14 35 2 0 0 0 15 35 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03993019 > 60.1469 > 0.000116007 > 1 > ZINC03993019-1578 $$$$ ZINC03993763 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.0235 5.5564 2.6250 C 0 0 0 0 0 0 6.0083 4.8901 1.2624 C 0 0 0 0 0 0 7.2151 4.6264 0.5663 C 0 0 0 0 0 0 7.2009 3.9942 -0.7048 C 0 0 0 0 0 0 5.9797 3.6114 -1.3081 C 0 0 0 0 0 0 4.8014 3.8857 -0.5947 C 0 0 0 0 0 0 4.8073 4.4968 0.6327 C 0 0 0 0 0 0 3.3844 4.6206 1.0590 C 0 0 0 0 0 0 3.0133 5.1648 2.1037 O 0 0 0 0 0 0 2.6280 4.1056 0.0587 N 0 0 0 0 0 0 3.3877 3.6152 -0.9563 C 0 0 0 0 0 0 3.0429 3.0984 -2.0223 O 0 0 0 0 0 0 1.1775 3.8884 0.2333 C 0 0 1 0 0 0 0.8001 4.5060 1.0492 H 0 0 0 0 0 0 0.3523 4.2222 -1.0380 C 0 0 0 0 0 0 0.5121 5.6735 -1.5466 C 0 0 0 0 0 0 -0.3572 6.0049 -2.7634 C 0 0 0 0 0 0 -0.3354 7.1246 -3.2613 O 0 0 0 0 0 0 -1.1352 5.0537 -3.2668 N 0 0 0 0 0 0 0.9560 2.4274 0.6678 C 0 0 0 0 0 0 1.9295 1.8198 1.1673 O 0 0 0 0 0 0 5.5471 4.9114 3.3645 H 0 0 0 0 0 0 7.0402 5.7627 2.9586 H 0 0 0 0 0 0 5.4756 6.4986 2.5927 H 0 0 0 0 0 0 8.1621 4.9032 1.0060 H 0 0 0 0 0 0 8.1318 3.7981 -1.2159 H 0 0 0 0 0 0 5.9415 3.1242 -2.2719 H 0 0 0 0 0 0 0.5781 3.5061 -1.8287 H 0 0 0 0 0 0 -0.6991 4.0596 -0.7932 H 0 0 0 0 0 0 0.2636 6.3733 -0.7484 H 0 0 0 0 0 0 1.5492 5.8673 -1.8190 H 0 0 0 0 0 0 -1.1265 4.1403 -2.8332 H 0 0 0 0 0 0 -1.7062 5.2607 -4.0670 H 0 0 0 0 0 0 -0.1804 1.9436 0.4843 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03993763 > 13_S_10_20_15_14 > -43.3341 > 5.77723e-05 > 1 > 13_S_10_20_15_14 > 13_S_10_20_15_14 > ZINC03993763-1579 $$$$ ZINC03993932 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.1868 4.2277 1.4810 C 0 0 0 0 0 0 -0.5166 3.3783 0.5622 O 0 0 0 0 0 0 -0.8438 3.5979 -0.7754 C 0 0 0 0 0 0 -1.1741 2.2337 -1.3863 C 0 0 0 0 0 0 -0.0245 1.3559 -1.2555 N 0 0 0 0 0 0 -0.0139 0.0861 -1.6478 C 0 0 0 0 0 0 -0.9907 -0.4518 -2.1606 O 0 0 0 0 0 0 1.1636 -0.5013 -1.4139 N 0 0 0 0 0 0 1.5937 -1.8261 -1.6759 C 0 0 0 0 0 0 0.8026 -2.8357 -2.2728 C 0 0 0 0 0 0 1.3402 -4.1203 -2.4841 C 0 0 0 0 0 0 2.6692 -4.4191 -2.1058 C 0 0 0 0 0 0 3.4535 -3.4047 -1.5099 C 0 0 0 0 0 0 2.9194 -2.1195 -1.2971 C 0 0 0 0 0 0 3.6826 -1.1408 -0.7199 O 0 0 0 0 0 0 3.2313 -5.7661 -2.3278 N 0 3 0 0 0 0 2.5152 -6.6155 -2.8475 O 0 0 0 0 0 0 4.3902 -5.9721 -1.9809 O 0 5 0 0 0 0 0.2411 4.1087 -1.4818 O 0 0 0 0 0 0 0.6221 5.4234 -1.1116 C 0 0 0 0 0 0 -0.9835 5.2804 1.2831 H 0 0 0 0 0 0 -2.2652 4.0677 1.4454 H 0 0 0 0 0 0 -0.8502 4.0061 2.4938 H 0 0 0 0 0 0 -1.7030 4.2652 -0.8899 H 0 0 0 0 0 0 -1.4357 2.3629 -2.4378 H 0 0 0 0 0 0 -2.0384 1.8097 -0.8725 H 0 0 0 0 0 0 0.7828 1.7851 -0.8320 H 0 0 0 0 0 0 1.8840 0.0578 -0.9844 H 0 0 0 0 0 0 -0.2168 -2.6532 -2.5778 H 0 0 0 0 0 0 0.7225 -4.8803 -2.9413 H 0 0 0 0 0 0 4.4699 -3.6234 -1.2175 H 0 0 0 0 0 0 4.5585 -1.4184 -0.4976 H 0 0 0 0 0 0 1.4262 5.7648 -1.7635 H 0 0 0 0 0 0 -0.2084 6.1236 -1.2089 H 0 0 0 0 0 0 0.9935 5.4544 -0.0869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03993932 > -55.4044 > 8.91242e-05 > 1 > ZINC03993932-1580 $$$$ ZINC03995933 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.3347 -2.9757 -1.3751 C 0 0 0 0 0 0 2.9238 -1.7737 -0.7410 O 0 0 0 0 0 0 1.6420 -1.7122 -0.2418 C 0 0 0 0 0 0 0.7010 -2.7709 -0.2937 C 0 0 0 0 0 0 -0.5774 -2.6243 0.2917 C 0 0 0 0 0 0 -0.9698 -1.4194 0.9236 C 0 0 0 0 0 0 -0.0504 -0.3340 0.8884 C 0 0 0 0 0 0 1.2300 -0.5137 0.3661 C 0 0 0 0 0 0 2.0733 0.7144 0.5591 C 0 0 0 0 0 0 1.1649 1.6289 1.4074 C 0 0 0 0 0 0 -0.1649 1.0001 1.3688 N 0 0 0 0 0 0 -1.3004 1.7363 1.4048 C 0 0 0 0 0 0 -2.3499 1.3760 0.8701 O 0 0 0 0 0 0 -1.2761 3.0704 2.1624 C 0 0 0 0 0 0 -2.6871 3.6392 2.4386 C 0 0 0 0 0 0 -2.7053 4.8086 3.4480 C 0 0 1 0 0 0 -2.3409 4.4784 4.4222 H 0 0 0 0 0 0 -1.9021 5.9959 2.9478 C 0 0 0 0 0 0 -2.4450 6.6980 2.0661 O 0 0 0 0 0 0 -2.2529 -1.3865 1.6513 N 0 3 0 0 0 0 -2.2655 -0.8856 2.7733 O 0 0 0 0 0 0 -3.2175 -1.9424 1.1348 O 0 5 0 0 0 0 2.7150 -3.1996 -2.2444 H 0 0 0 0 0 0 4.3621 -2.8663 -1.7222 H 0 0 0 0 0 0 3.3081 -3.8196 -0.6845 H 0 0 0 0 0 0 0.9450 -3.7183 -0.7494 H 0 0 0 0 0 0 -1.2604 -3.4614 0.2868 H 0 0 0 0 0 0 3.0118 0.4778 1.0618 H 0 0 0 0 0 0 2.2977 1.1558 -0.4126 H 0 0 0 0 0 0 1.1830 2.6475 1.0168 H 0 0 0 0 0 0 1.5064 1.6575 2.4429 H 0 0 0 0 0 0 -0.7492 2.9215 3.1057 H 0 0 0 0 0 0 -0.6985 3.7961 1.5882 H 0 0 0 0 0 0 -3.1202 3.9596 1.4885 H 0 0 0 0 0 0 -3.3305 2.8413 2.8128 H 0 0 0 0 0 0 -4.1418 5.9159 2.7459 H 0 0 0 0 0 0 -4.7523 4.6696 3.7014 H 0 0 0 0 0 0 -0.8227 6.2178 3.5205 O 0 5 0 0 0 0 -4.0427 5.3737 3.5990 N 0 3 0 0 0 0 -4.0135 6.0265 4.3659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 20 1 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 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 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 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 39 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 36 39 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 M CHG 4 20 1 22 -1 38 -1 39 1 M END > ZINC03995933 > 16_S_39_18_15_17 > -52.5906 > 9.32301e-05 > 1 > 16_S_39_18_15_17 > 16_S_39_18_15_17 > ZINC03995933-1581 $$$$ ZINC04000940 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.1793 1.2471 -0.6131 C 0 0 0 0 0 0 -0.7958 1.5757 0.7543 C 0 0 1 0 0 0 -0.7178 2.6521 0.9115 H 0 0 0 0 0 0 -2.2852 1.1553 0.8740 C 0 0 1 0 0 0 -2.8565 1.5604 0.0382 H 0 0 0 0 0 0 -2.4738 -0.3601 0.9380 C 0 0 0 0 0 0 -2.2534 -0.8515 2.0705 O 0 0 0 0 0 0 -2.7908 1.6864 2.1279 N 0 0 1 0 0 0 -4.4245 2.1744 2.2159 S 0 0 0 0 0 0 -4.6307 2.7242 3.5647 O 0 0 0 0 0 0 -4.6960 3.0119 1.0361 O 0 0 0 0 0 0 -5.3608 0.6503 2.0738 C 0 0 0 0 0 0 -5.7700 0.1958 0.8070 C 0 0 0 0 0 0 -6.4550 -1.0287 0.6932 C 0 0 0 0 0 0 -6.7658 -1.7816 1.8463 C 0 0 0 0 0 0 -6.3808 -1.2994 3.1210 C 0 0 0 0 0 0 -5.6755 -0.0842 3.2327 C 0 0 0 0 0 0 -7.3867 -3.0417 1.6557 N 0 0 0 0 0 0 -8.1965 -3.7095 2.4923 C 0 0 0 0 0 0 -8.6094 -3.2760 3.5657 O 0 0 0 0 0 0 -8.6489 -5.0847 2.0210 C 0 0 0 0 0 0 -0.0028 0.9348 1.7423 O 0 0 0 0 0 0 -0.1937 0.1738 -0.8080 H 0 0 0 0 0 0 0.8557 1.5836 -0.6678 H 0 0 0 0 0 0 -0.7338 1.7342 -1.4149 H 0 0 0 0 0 0 -2.6544 0.8743 2.7458 H 0 0 0 0 0 0 -5.4965 0.7571 -0.0738 H 0 0 0 0 0 0 -6.7090 -1.3909 -0.2913 H 0 0 0 0 0 0 -6.5824 -1.8684 4.0163 H 0 0 0 0 0 0 -5.3478 0.2758 4.1962 H 0 0 0 0 0 0 -7.1912 -3.4811 0.7708 H 0 0 0 0 0 0 -7.7872 -5.7225 1.8239 H 0 0 0 0 0 0 -9.2600 -5.5651 2.7854 H 0 0 0 0 0 0 -9.2430 -5.0001 1.1114 H 0 0 0 0 0 0 -0.5166 0.1711 2.0190 H 0 0 0 0 0 0 -2.9164 -0.9558 -0.0634 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC04000940 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > -68.4815 > 0.000111029 > 1 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > 8_S_9_4_26 > 2_S_22_4_1_3 > 4_S_8_6_2_5 > 8_S_9_4_26 > ZINC04000940-1582 $$$$ ZINC04004135 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -4.7895 2.9563 6.1517 C 0 0 0 0 0 0 -3.5386 3.0979 5.2644 C 0 0 0 0 0 0 -2.4105 2.2008 5.8220 C 0 0 0 0 0 0 -1.2922 1.9564 4.8142 C 0 0 0 0 0 0 -0.1844 1.5476 5.4576 O 0 0 0 0 0 0 -1.3709 2.1205 3.4685 C 0 0 0 0 0 0 -0.2425 1.8340 2.6453 C 0 0 0 0 0 0 -0.7654 0.9331 0.4347 C 0 0 1 0 0 0 -1.5452 0.3801 0.9605 H 0 0 0 0 0 0 -1.2854 1.6461 -0.8339 C 0 0 0 0 0 0 -2.0698 0.7158 -1.7801 C 0 0 0 0 0 0 -2.4330 1.3969 -3.0981 C 0 0 0 0 0 0 -2.8362 2.5532 -3.1286 O 0 0 0 0 0 0 -2.2850 0.6944 -4.2132 N 0 0 0 0 0 0 0.4446 0.0369 0.1384 C 0 0 0 0 0 0 1.5492 0.5347 0.4994 O 0 0 0 0 0 0 -2.6660 2.5873 2.9026 C 0 0 0 0 0 0 -2.8145 2.9551 1.7420 O 0 0 0 0 0 0 -3.8855 2.6368 3.8299 C 0 0 0 0 0 0 -3.1013 4.5806 5.2829 C 0 0 0 0 0 0 -4.5859 3.2507 7.1822 H 0 0 0 0 0 0 -5.6067 3.5823 5.7900 H 0 0 0 0 0 0 -5.1557 1.9289 6.1727 H 0 0 0 0 0 0 -2.8182 1.2237 6.0897 H 0 0 0 0 0 0 -2.0151 2.6309 6.7447 H 0 0 0 0 0 0 0.6786 1.5408 3.1376 H 0 0 0 0 0 0 -0.3849 1.4860 6.3826 H 0 0 0 0 0 0 -1.9212 2.4883 -0.5635 H 0 0 0 0 0 0 -0.4435 2.0781 -1.3787 H 0 0 0 0 0 0 -1.4891 -0.1830 -1.9912 H 0 0 0 0 0 0 -2.9891 0.3848 -1.2967 H 0 0 0 0 0 0 -1.9203 -0.2446 -4.1747 H 0 0 0 0 0 0 -2.5096 1.1411 -5.0870 H 0 0 0 0 0 0 -4.3259 1.6396 3.8492 H 0 0 0 0 0 0 -4.6342 3.2969 3.3898 H 0 0 0 0 0 0 -2.1906 4.7582 4.7105 H 0 0 0 0 0 0 -3.8754 5.2257 4.8642 H 0 0 0 0 0 0 -2.9110 4.9267 6.2998 H 0 0 0 0 0 0 0.2407 -1.1113 -0.2717 O 0 5 0 0 0 0 -0.0993 1.8332 1.3594 N 0 3 0 0 0 0 0.8642 1.4383 1.0508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 26 1 0 0 0 7 40 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC04004135 > 8_S_40_15_10_9 > -115.083 > 8.2198e-05 > 1 > 8_S_40_15_10_9 > 8_S_40_15_10_9 > ZINC04004135-1583 $$$$ ZINC04004135 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -3.9854 1.7694 7.1793 C 0 0 0 0 0 0 -2.8048 1.6931 6.1931 C 0 0 0 0 0 0 -3.1318 0.6349 5.1034 C 0 0 0 0 0 0 -2.1530 0.6816 3.9229 C 0 0 0 0 0 0 -1.5614 -0.3406 3.5710 O 0 0 0 0 0 0 -2.0040 2.0558 3.2507 C 0 0 0 0 0 0 -1.0530 2.0530 2.0668 C 0 0 0 0 0 0 -1.4852 1.9778 0.8721 N 0 0 0 0 0 0 -0.5223 1.9880 -0.2200 C 0 0 1 0 0 0 0.3012 1.3011 -0.0128 H 0 0 0 0 0 0 -1.2214 1.5229 -1.5123 C 0 0 0 0 0 0 -1.6929 0.0509 -1.4950 C 0 0 0 0 0 0 -2.3921 -0.3869 -2.7851 C 0 0 0 0 0 0 -2.8020 -1.5343 -2.9222 O 0 0 0 0 0 0 -2.5436 0.5060 -3.7568 N 0 0 0 0 0 0 0.1101 3.3896 -0.4074 C 0 0 0 0 0 0 -0.4124 4.1632 -1.2415 O 0 0 0 0 0 0 -1.6340 3.0544 4.3591 C 0 0 0 0 0 0 -0.6452 3.7863 4.3478 O 0 0 0 0 0 0 -2.6016 3.0921 5.5485 C 0 0 0 0 0 0 -1.5420 1.2773 6.9838 C 0 0 0 0 0 0 -4.1653 0.8073 7.6610 H 0 0 0 0 0 0 -3.7993 2.5003 7.9675 H 0 0 0 0 0 0 -4.9090 2.0603 6.6770 H 0 0 0 0 0 0 -4.1318 0.8009 4.7022 H 0 0 0 0 0 0 -3.1291 -0.3696 5.5276 H 0 0 0 0 0 0 0.0119 2.1180 2.3120 H 0 0 0 0 0 0 -2.9857 2.3431 2.8767 H 0 0 0 0 0 0 -2.0687 2.1853 -1.6984 H 0 0 0 0 0 0 -0.5275 1.6700 -2.3420 H 0 0 0 0 0 0 -0.8421 -0.6078 -1.3213 H 0 0 0 0 0 0 -2.3826 -0.1090 -0.6660 H 0 0 0 0 0 0 -2.1986 1.4441 -3.6023 H 0 0 0 0 0 0 -2.9997 0.2332 -4.6088 H 0 0 0 0 0 0 -3.5511 3.4843 5.1833 H 0 0 0 0 0 0 -2.2315 3.8070 6.2842 H 0 0 0 0 0 0 -0.6571 1.2006 6.3500 H 0 0 0 0 0 0 -1.3092 1.9987 7.7682 H 0 0 0 0 0 0 -1.6750 0.3068 7.4636 H 0 0 0 0 0 0 1.1051 3.6505 0.3022 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC04004135 > 9_S_8_16_11_10 > -21.3809 > 0.000135203 > 1 > 9_S_8_16_11_10 > 9_S_8_16_11_10 > ZINC04004135-1584 $$$$ ZINC04004135 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -5.3816 3.2400 4.3906 C 0 0 0 0 0 0 -3.8424 3.2590 4.3514 C 0 0 0 0 0 0 -3.3199 1.8258 4.6491 C 0 0 0 0 0 0 -1.8232 1.6740 4.3531 C 0 0 0 0 0 0 -1.0447 1.2407 5.2047 O 0 0 0 0 0 0 -1.3750 2.0821 2.9434 C 0 0 0 0 0 0 0.1132 1.9399 2.7319 C 0 0 0 0 0 0 -0.0405 0.8002 0.5360 C 0 0 1 0 0 0 -0.7619 0.1001 0.9567 H 0 0 0 0 0 0 -0.6588 1.7796 -0.4919 C 0 0 0 0 0 0 -1.7446 1.1444 -1.3809 C 0 0 0 0 0 0 -2.9581 0.6574 -0.5866 C 0 0 0 0 0 0 -3.3582 1.2660 0.4045 O 0 0 0 0 0 0 -3.5337 -0.4688 -0.9826 N 0 0 0 0 0 0 1.1543 0.0121 -0.0114 C 0 0 0 0 0 0 2.2528 0.2498 0.5650 O 0 0 0 0 0 0 -1.8894 3.5108 2.7079 C 0 0 0 0 0 0 -1.1580 4.4393 2.3585 O 0 0 0 0 0 0 -3.3883 3.7287 2.9412 C 0 0 0 0 0 0 -3.3449 4.2470 5.4324 C 0 0 0 0 0 0 -5.7542 2.9189 5.3646 H 0 0 0 0 0 0 -5.7991 4.2286 4.1931 H 0 0 0 0 0 0 -5.7951 2.5598 3.6443 H 0 0 0 0 0 0 -3.8510 1.0974 4.0348 H 0 0 0 0 0 0 -3.5102 1.5534 5.6880 H 0 0 0 0 0 0 0.8013 2.2363 3.5148 H 0 0 0 0 0 0 -1.8967 1.4278 2.2530 H 0 0 0 0 0 0 -1.0822 2.6494 0.0083 H 0 0 0 0 0 0 0.1301 2.1757 -1.1339 H 0 0 0 0 0 0 -2.0887 1.8738 -2.1146 H 0 0 0 0 0 0 -1.3098 0.3183 -1.9468 H 0 0 0 0 0 0 -3.1351 -0.9845 -1.7542 H 0 0 0 0 0 0 -4.3278 -0.8234 -0.4759 H 0 0 0 0 0 0 -3.9238 3.1766 2.1674 H 0 0 0 0 0 0 -3.6257 4.7822 2.7888 H 0 0 0 0 0 0 -2.2576 4.3224 5.4725 H 0 0 0 0 0 0 -3.7272 5.2536 5.2546 H 0 0 0 0 0 0 -3.6809 3.9488 6.4269 H 0 0 0 0 0 0 0.9359 -0.7989 -0.9230 O 0 5 0 0 0 0 0.6142 1.4772 1.6315 N 0 3 0 0 0 0 1.6078 1.1223 1.4601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 27 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 40 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC04004135 > 8_S_40_15_10_9 > -109.205 > 6.37853e-05 > 1 > 8_S_40_15_10_9 > 8_S_40_15_10_9 > ZINC04004135-1585 $$$$ ZINC04006044 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.2050 2.1281 -0.3875 C 0 0 0 0 0 0 3.5971 2.3357 1.0069 C 0 0 0 0 0 0 2.1840 1.7335 1.0817 C 0 0 0 0 0 0 1.2147 2.3462 0.0259 C 0 0 0 0 0 0 1.8595 2.1324 -1.3759 C 0 0 0 0 0 0 3.2928 2.6867 -1.4891 C 0 0 0 0 0 0 0.9543 3.8706 0.3047 C 0 0 1 0 0 0 1.8373 4.4618 0.0709 H 0 0 0 0 0 0 -0.2022 4.4242 -0.5408 C 0 0 0 0 0 0 -0.1614 5.5522 -1.0211 O 0 0 0 0 0 0 -1.2633 3.6240 -0.7113 N 0 0 0 0 0 0 -1.2778 2.2841 -0.3091 C 0 0 0 0 0 0 -0.1448 1.6256 0.0282 C 0 0 0 0 0 0 -0.2113 0.2657 0.4730 C 0 0 0 0 0 0 -0.2487 -0.8372 0.8213 N 0 0 0 0 0 0 -2.8845 1.5289 -0.3270 S 0 0 0 0 0 0 -4.0738 2.8942 -0.1005 C 0 0 0 0 0 0 -5.5209 2.4416 0.1068 C 0 0 0 0 0 0 -6.4468 3.2059 -0.1282 O 0 0 0 0 0 0 -5.7511 1.2120 0.5556 N 0 0 0 0 0 0 0.6936 4.1585 1.7264 C 0 0 0 0 0 0 0.4889 4.3752 2.8455 N 0 0 0 0 0 0 5.1878 2.5987 -0.4414 H 0 0 0 0 0 0 4.3685 1.0626 -0.5569 H 0 0 0 0 0 0 3.5776 3.3970 1.2560 H 0 0 0 0 0 0 4.2357 1.8651 1.7559 H 0 0 0 0 0 0 1.7901 1.8399 2.0938 H 0 0 0 0 0 0 2.2857 0.6582 0.9246 H 0 0 0 0 0 0 1.8929 1.0637 -1.5972 H 0 0 0 0 0 0 1.2427 2.5708 -2.1619 H 0 0 0 0 0 0 3.2888 3.7760 -1.4514 H 0 0 0 0 0 0 3.7063 2.4309 -2.4658 H 0 0 0 0 0 0 -2.0556 3.9953 -1.2137 H 0 0 0 0 0 0 -3.7779 3.4900 0.7637 H 0 0 0 0 0 0 -4.0440 3.5498 -0.9711 H 0 0 0 0 0 0 -4.9826 0.5826 0.7305 H 0 0 0 0 0 0 -6.7083 0.9276 0.6926 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 3 0 0 0 M END > ZINC04006044 > 7_R_9_21_4_8 > 17.6093 > 8.45622e-05 > 1 > 7_R_9_21_4_8 > 7_R_9_21_4_8 > ZINC04006044-1586 $$$$ ZINC04011873 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.6415 1.1907 0.1957 C 0 0 0 0 0 0 -1.7174 1.6258 1.5462 O 0 0 0 0 0 0 -0.8549 1.0488 2.4548 C 0 0 0 0 0 0 0.1025 0.0486 2.1362 C 0 0 0 0 0 0 0.9383 -0.4693 3.1522 C 0 0 0 0 0 0 0.7862 -0.0454 4.4800 C 0 0 0 0 0 0 -0.0565 1.0297 4.8023 C 0 0 0 0 0 0 -0.8937 1.5389 3.7754 C 0 0 0 0 0 0 -1.6196 2.5411 4.3843 N 0 0 0 0 0 0 -2.3279 3.0833 3.9081 H 0 0 0 0 0 0 -1.2132 2.7275 5.7008 C 0 0 0 0 0 0 -0.2042 1.8373 5.9776 C 0 0 0 0 0 0 0.6370 1.7163 7.2192 C 0 0 0 0 0 0 2.0381 2.3585 7.0645 C 0 0 0 0 0 0 2.0156 -1.3503 2.9166 N 0 0 0 0 0 0 3.0367 -1.0723 2.0954 C 0 0 0 0 0 0 2.9218 -0.4476 1.0419 O 0 0 0 0 0 0 4.3956 -1.6376 2.5202 C 0 0 0 0 0 0 5.3202 -0.5842 3.1847 C 0 0 0 0 0 0 4.6968 0.1311 4.3853 C 0 0 0 0 0 0 4.9912 1.3258 4.6030 O 0 0 0 0 0 0 -1.8606 0.1258 0.1064 H 0 0 0 0 0 0 -0.6594 1.3940 -0.2338 H 0 0 0 0 0 0 -2.3787 1.7296 -0.3994 H 0 0 0 0 0 0 0.2398 -0.3079 1.1255 H 0 0 0 0 0 0 1.4145 -0.4727 5.2468 H 0 0 0 0 0 0 -1.6572 3.4990 6.3173 H 0 0 0 0 0 0 0.1232 2.1726 8.0665 H 0 0 0 0 0 0 0.7500 0.6631 7.4821 H 0 0 0 0 0 0 1.9383 3.4407 6.9723 H 0 0 0 0 0 0 2.6408 2.1701 7.9540 H 0 0 0 0 0 0 3.7034 2.2380 5.7226 H 0 0 0 0 0 0 3.0036 0.8664 5.8730 H 0 0 0 0 0 0 2.3497 -1.8455 3.7326 H 0 0 0 0 0 0 4.2525 -2.4779 3.2003 H 0 0 0 0 0 0 4.8861 -2.0418 1.6351 H 0 0 0 0 0 0 6.2452 -1.0549 3.5148 H 0 0 0 0 0 0 5.6002 0.1694 2.4479 H 0 0 0 0 0 0 2.7661 1.8679 5.8798 N 0 3 0 0 0 0 2.2588 2.0142 5.0235 H 0 0 0 0 0 0 3.8349 -0.4424 5.0935 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 26 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 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 32 39 1 0 0 0 33 39 1 0 0 0 39 40 1 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC04011873 > -128.633 > 0.000118871 > 1 > ZINC04011873-1587 $$$$ ZINC04016132 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.6969 0.7803 -0.1420 C 0 0 0 0 0 0 2.1798 0.5610 -0.2475 C 0 0 1 0 0 0 1.9440 -0.4219 -0.6623 H 0 0 0 0 0 0 1.5283 0.7620 1.1325 C 0 0 0 0 0 0 1.4930 1.9643 1.5017 O 0 0 0 0 0 0 1.5762 1.6541 -1.0054 N 0 0 0 0 0 0 0.3554 1.5188 -1.5393 C 0 0 0 0 0 0 0.0526 0.6125 -2.3087 O 0 0 0 0 0 0 -0.7213 2.4609 -0.9809 C 0 0 1 0 0 0 -0.3335 3.4792 -1.0262 H 0 0 0 0 0 0 -2.0439 2.4005 -1.7732 C 0 0 0 0 0 0 -3.1521 3.2283 -1.2006 C 0 0 0 0 0 0 -4.2510 2.7427 -0.5805 C 0 0 0 0 0 0 -5.0273 3.7929 -0.1373 N 0 0 0 0 0 0 -5.9129 3.6610 0.3361 H 0 0 0 0 0 0 -4.4771 5.0139 -0.4623 C 0 0 0 0 0 0 -3.2711 4.6834 -1.1524 C 0 0 0 0 0 0 -2.4845 5.7625 -1.6222 C 0 0 0 0 0 0 -2.8786 7.1003 -1.4075 C 0 0 0 0 0 0 -4.0703 7.3895 -0.7167 C 0 0 0 0 0 0 -4.8789 6.3421 -0.2418 C 0 0 0 0 0 0 -2.1118 8.1295 -1.8663 O 0 0 0 0 0 0 4.1637 0.7601 -1.1264 H 0 0 0 0 0 0 3.9413 1.7346 0.3273 H 0 0 0 0 0 0 4.1565 -0.0065 0.4571 H 0 0 0 0 0 0 1.6900 2.4645 -0.4064 H 0 0 0 0 0 0 -1.8753 2.7190 -2.8031 H 0 0 0 0 0 0 -2.3919 1.3675 -1.8377 H 0 0 0 0 0 0 -4.4705 1.6909 -0.4507 H 0 0 0 0 0 0 -1.5728 5.5494 -2.1587 H 0 0 0 0 0 0 -4.3659 8.4163 -0.5562 H 0 0 0 0 0 0 -5.7962 6.5628 0.2835 H 0 0 0 0 0 0 -1.3623 7.8701 -2.3792 H 0 0 0 0 0 0 -1.6544 2.6547 0.9057 H 0 0 0 0 0 0 -1.0587 1.1262 0.5471 H 0 0 0 0 0 0 0.5586 0.0134 1.3578 O 0 5 0 0 0 0 -0.9371 2.1300 0.4418 N 0 3 0 0 0 0 -0.0355 2.2190 0.9445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 37 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 34 37 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 M CHG 2 36 -1 37 1 M END > ZINC04016132 > 2_S_6_4_1_3 > 9_R_37_7_11_10 > -148.773 > 7.25527e-05 > 1 > 2_S_6_4_1_3 > 9_R_37_7_11_10 > 2_S_6_4_1_3 > 9_R_37_7_11_10 > ZINC04016132-1588 $$$$ ZINC04019749 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4449 -0.5125 0.0417 C 0 0 0 0 0 0 -0.0465 0.1093 0.0805 C 0 0 2 0 0 0 0.4200 -0.1463 1.0338 H 0 0 0 0 0 0 -0.0820 1.6393 -0.1085 C 0 0 0 0 0 0 2.0877 1.5024 -1.2189 C 0 0 0 0 0 0 2.0652 -0.0221 -0.9990 C 0 0 1 0 0 0 2.5373 -0.2707 -0.0462 H 0 0 0 0 0 0 0.7098 -0.4511 -0.9845 O 0 0 0 0 0 0 2.7877 -0.7804 -2.1156 C 0 0 0 0 0 0 1.3101 3.6774 -0.2343 C 0 0 0 0 0 0 2.7068 4.1005 0.1418 C 0 0 0 0 0 0 3.6082 4.4388 -0.7836 N 0 0 0 0 0 0 4.7425 4.7480 -0.0418 C 0 0 0 0 0 0 4.5074 4.5662 1.2770 C 0 0 0 0 0 0 3.1774 4.1666 1.4175 N 0 0 0 0 0 0 2.4798 3.8516 2.6601 C 0 0 0 0 0 0 2.6758 2.3768 3.0016 C 0 0 0 0 0 0 2.0913 1.5230 2.3378 O 0 0 0 0 0 0 3.5290 2.0616 3.9659 N 0 0 0 0 0 0 5.5490 4.7581 2.2911 C 0 0 0 0 0 0 5.3556 4.5302 3.4847 O 0 0 0 0 0 0 6.7243 5.1692 1.7822 N 0 0 0 0 0 0 7.4770 5.3292 2.4321 H 0 0 0 0 0 0 7.0220 5.3834 0.4727 C 0 0 0 0 0 0 8.1507 5.7512 0.1610 O 0 0 0 0 0 0 6.0349 5.1639 -0.4536 N 0 0 0 0 0 0 6.3078 5.3664 -1.8772 C 0 0 0 0 0 0 -1.9446 -0.3124 -0.9068 H 0 0 0 0 0 0 -1.3914 -1.5952 0.1618 H 0 0 0 0 0 0 -2.0753 -0.1242 0.8421 H 0 0 0 0 0 0 -0.6180 1.8937 -1.0252 H 0 0 0 0 0 0 -0.6301 2.0924 0.7195 H 0 0 0 0 0 0 3.1250 1.8390 -1.2122 H 0 0 0 0 0 0 1.6841 1.7493 -2.2029 H 0 0 0 0 0 0 2.3334 -0.5863 -3.0878 H 0 0 0 0 0 0 3.8385 -0.4951 -2.1743 H 0 0 0 0 0 0 2.7480 -1.8566 -1.9437 H 0 0 0 0 0 0 1.0673 4.0270 -1.2395 H 0 0 0 0 0 0 0.5920 4.1271 0.4516 H 0 0 0 0 0 0 2.8340 4.4984 3.4634 H 0 0 0 0 0 0 1.4164 4.0655 2.5587 H 0 0 0 0 0 0 4.0673 2.7892 4.4263 H 0 0 0 0 0 0 3.6763 1.0950 4.2166 H 0 0 0 0 0 0 6.6268 6.3935 -2.0612 H 0 0 0 0 0 0 7.1073 4.7030 -2.2102 H 0 0 0 0 0 0 5.4362 5.1762 -2.5032 H 0 0 0 0 0 0 1.2955 2.1897 -0.1631 N 0 3 0 0 0 0 1.7189 1.9368 0.7331 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 8 1 0 0 0 2 4 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 47 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 47 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04019749 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > -40.3672 > 5.47333e-05 > 1 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > ZINC04019749-1589 $$$$ ZINC04019749 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.7068 -0.3795 -0.0442 C 0 0 0 0 0 0 -0.2613 0.1140 0.0565 C 0 0 2 0 0 0 0.1281 -0.1441 1.0437 H 0 0 0 0 0 0 -0.1400 1.6328 -0.1886 C 0 0 0 0 0 0 2.0744 1.2477 -1.1583 C 0 0 0 0 0 0 1.8884 -0.2614 -0.8828 C 0 0 1 0 0 0 2.2717 -0.5193 0.1067 H 0 0 0 0 0 0 0.4990 -0.5463 -0.9459 O 0 0 0 0 0 0 2.5955 -1.1345 -1.9224 C 0 0 0 0 0 0 1.4566 3.5267 -0.3216 C 0 0 0 0 0 0 2.8230 4.0378 0.0928 C 0 0 0 0 0 0 4.8707 4.8911 -0.0266 C 0 0 0 0 0 0 4.6081 4.6207 1.2657 C 0 0 0 0 0 0 3.3311 4.1170 1.3522 N 0 0 0 0 0 0 2.6132 3.7157 2.5826 C 0 0 0 0 0 0 2.8590 2.2409 2.8912 C 0 0 0 0 0 0 2.3937 1.3948 2.1330 O 0 0 0 0 0 0 3.6230 1.9265 3.9256 N 0 0 0 0 0 0 5.6544 4.8821 2.3052 C 0 0 0 0 0 0 5.4710 4.6035 3.4861 O 0 0 0 0 0 0 6.7868 5.4189 1.8179 N 0 0 0 0 0 0 7.5189 5.6229 2.4833 H 0 0 0 0 0 0 7.0703 5.7147 0.5256 C 0 0 0 0 0 0 8.1533 6.1993 0.2335 O 0 0 0 0 0 0 6.1153 5.4472 -0.4200 N 0 0 0 0 0 0 6.3971 5.7562 -1.8269 C 0 0 0 0 0 0 -2.1343 -0.1733 -1.0262 H 0 0 0 0 0 0 -1.7609 -1.4575 0.1144 H 0 0 0 0 0 0 -2.3438 0.0925 0.7046 H 0 0 0 0 0 0 -0.6052 1.8946 -1.1415 H 0 0 0 0 0 0 -0.6882 2.1663 0.5904 H 0 0 0 0 0 0 3.1341 1.4948 -1.0836 H 0 0 0 0 0 0 1.7579 1.4788 -2.1776 H 0 0 0 0 0 0 2.2241 -0.9405 -2.9294 H 0 0 0 0 0 0 3.6728 -0.9670 -1.9221 H 0 0 0 0 0 0 2.4304 -2.1928 -1.7147 H 0 0 0 0 0 0 1.2712 3.8432 -1.3497 H 0 0 0 0 0 0 0.7326 4.0534 0.3026 H 0 0 0 0 0 0 2.9290 4.3516 3.4115 H 0 0 0 0 0 0 1.5443 3.8947 2.4623 H 0 0 0 0 0 0 4.0227 2.6421 4.5219 H 0 0 0 0 0 0 3.7789 0.9542 4.1572 H 0 0 0 0 0 0 6.6011 6.8223 -1.9509 H 0 0 0 0 0 0 7.2829 5.2159 -2.1687 H 0 0 0 0 0 0 5.5790 5.5001 -2.4983 H 0 0 0 0 0 0 1.2856 2.0526 -0.1888 N 0 3 0 0 0 0 1.6443 1.7884 0.7370 H 0 0 0 0 0 0 3.7632 4.5313 -0.7512 N 0 3 0 0 0 0 3.6621 4.6404 -1.7555 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 8 1 0 0 0 2 4 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 46 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 46 1 0 0 0 11 14 1 0 0 0 11 48 2 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 12 48 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 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 46 47 1 0 0 0 48 49 1 0 0 0 M CHG 2 46 1 48 1 M END > ZINC04019749 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 30.1804 > 4.43448e-05 > 1 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > 2_R_8_4_1_3 > 6_S_8_5_9_7 > ZINC04019749-1590 $$$$ ZINC04019753 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.6027 4.4304 -6.6339 C 0 0 0 0 0 0 -2.2668 3.1580 -6.3477 N 0 0 0 0 0 0 -1.7904 2.3436 -5.2880 C 0 0 0 0 0 0 -2.4148 1.1709 -5.0381 C 0 0 0 0 0 0 -3.5827 0.7273 -5.8057 C 0 0 0 0 0 0 -4.1929 -0.3070 -5.5370 O 0 0 0 0 0 0 -3.9287 1.5725 -6.7933 N 0 0 0 0 0 0 -4.7181 1.3161 -7.3638 H 0 0 0 0 0 0 -3.3363 2.7560 -7.1060 C 0 0 0 0 0 0 -3.7755 3.4254 -8.0363 O 0 0 0 0 0 0 -1.7612 0.5653 -3.9637 N 0 0 0 0 0 0 -0.7900 1.4528 -3.6140 C 0 0 0 0 0 0 -0.7605 2.5484 -4.3769 N 0 0 0 0 0 0 0.1738 1.2606 -2.4715 C 0 0 0 0 0 0 0.0771 1.0953 -0.0062 C 0 0 0 0 0 0 -0.7861 1.3935 1.2337 C 0 0 0 0 0 0 -1.0062 2.7952 1.3069 O 0 0 0 0 0 0 -1.7272 3.2971 0.1898 C 0 0 0 0 0 0 -0.8974 3.0598 -1.0842 C 0 0 0 0 0 0 -2.0899 -0.7131 -3.3410 C 0 0 0 0 0 0 -3.1243 -0.4991 -2.2390 C 0 0 0 0 0 0 -2.7816 0.0412 -1.1891 O 0 0 0 0 0 0 -4.3814 -0.8440 -2.4798 N 0 0 0 0 0 0 -1.2280 4.4422 -7.6587 H 0 0 0 0 0 0 -2.3035 5.2593 -6.5244 H 0 0 0 0 0 0 -0.7572 4.6210 -5.9731 H 0 0 0 0 0 0 1.0464 1.9036 -2.6008 H 0 0 0 0 0 0 0.5259 0.2291 -2.4564 H 0 0 0 0 0 0 0.2275 0.0174 -0.0878 H 0 0 0 0 0 0 1.0635 1.5485 0.1104 H 0 0 0 0 0 0 -1.7368 0.8585 1.1997 H 0 0 0 0 0 0 -0.2718 1.0680 2.1387 H 0 0 0 0 0 0 -1.9048 4.3638 0.3317 H 0 0 0 0 0 0 -2.7054 2.8174 0.1204 H 0 0 0 0 0 0 0.0246 3.6427 -1.0421 H 0 0 0 0 0 0 -1.4634 3.4305 -1.9394 H 0 0 0 0 0 0 -2.4478 -1.4160 -4.0941 H 0 0 0 0 0 0 -1.1940 -1.1669 -2.9189 H 0 0 0 0 0 0 -4.6455 -1.1972 -3.3945 H 0 0 0 0 0 0 -5.0870 -0.7183 -1.7689 H 0 0 0 0 0 0 -0.5778 1.6132 -1.2346 N 0 3 0 0 0 0 -1.4714 1.1181 -1.2888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04019753 > -33.085 > 6.03096e-05 > 1 > ZINC04019753-1591 $$$$ ZINC04019753 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.5634 4.3771 -6.9351 C 0 0 0 0 0 0 -2.2442 3.1290 -6.5702 N 0 0 0 0 0 0 -1.8387 2.3767 -5.4377 C 0 0 0 0 0 0 -2.4548 1.2251 -5.1118 C 0 0 0 0 0 0 -3.6069 0.7412 -5.9378 C 0 0 0 0 0 0 -4.2252 -0.2772 -5.6442 O 0 0 0 0 0 0 -3.8939 1.5282 -6.9896 N 0 0 0 0 0 0 -4.6576 1.2371 -7.5831 H 0 0 0 0 0 0 -3.2800 2.6826 -7.3483 C 0 0 0 0 0 0 -3.6587 3.2941 -8.3360 O 0 0 0 0 0 0 -1.8414 0.7064 -3.9953 N 0 0 0 0 0 0 -0.8669 1.5732 -3.6084 C 0 0 0 0 0 0 0.0669 1.4430 -2.4203 C 0 0 0 0 0 0 0.2137 1.0908 0.0320 C 0 0 0 0 0 0 -0.5504 1.2281 1.3639 C 0 0 0 0 0 0 -0.8811 2.5974 1.5448 O 0 0 0 0 0 0 -1.7607 3.0903 0.5462 C 0 0 0 0 0 0 -1.0363 3.0204 -0.8149 C 0 0 0 0 0 0 -2.1669 -0.5641 -3.3094 C 0 0 0 0 0 0 -3.2123 -0.3345 -2.2207 C 0 0 0 0 0 0 -2.8980 0.3206 -1.2310 O 0 0 0 0 0 0 -4.4405 -0.7896 -2.4126 N 0 0 0 0 0 0 -1.1287 4.2976 -7.9342 H 0 0 0 0 0 0 -2.2715 5.2087 -6.9562 H 0 0 0 0 0 0 -0.7612 4.6484 -6.2506 H 0 0 0 0 0 0 0.8822 2.1577 -2.5472 H 0 0 0 0 0 0 0.5103 0.4481 -2.4899 H 0 0 0 0 0 0 0.4476 0.0381 -0.1377 H 0 0 0 0 0 0 1.1660 1.6209 0.1004 H 0 0 0 0 0 0 -1.4506 0.6104 1.3755 H 0 0 0 0 0 0 0.0735 0.8989 2.1959 H 0 0 0 0 0 0 -2.0238 4.1219 0.7836 H 0 0 0 0 0 0 -2.6907 2.5185 0.5377 H 0 0 0 0 0 0 -0.1772 3.6942 -0.8039 H 0 0 0 0 0 0 -1.7134 3.3713 -1.5945 H 0 0 0 0 0 0 -2.5130 -1.2947 -4.0427 H 0 0 0 0 0 0 -1.2639 -0.9896 -2.8707 H 0 0 0 0 0 0 -4.6870 -1.3025 -3.2515 H 0 0 0 0 0 0 -5.1403 -0.6653 -1.6926 H 0 0 0 0 0 0 -0.5915 1.6290 -1.0964 N 0 3 0 0 0 0 -1.4518 1.0672 -1.1067 H 0 0 0 0 0 0 -0.8542 2.5896 -4.5067 N 0 3 0 0 0 0 -0.2084 3.3730 -4.5092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 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 12 13 1 0 0 0 12 42 2 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 40 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 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 42 43 1 0 0 0 M CHG 2 40 1 42 1 M END > ZINC04019753 > 37.8142 > 8.09897e-05 > 1 > ZINC04019753-1592 $$$$ ZINC04019774 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.7621 -2.1418 -3.2625 C 0 0 0 0 0 0 7.4506 -0.6419 -3.1582 C 0 0 1 0 0 0 8.3993 -0.1293 -2.9867 H 0 0 0 0 0 0 6.8465 -0.1065 -4.4704 C 0 0 0 0 0 0 6.5046 1.3870 -4.3501 C 0 0 0 0 0 0 5.5903 1.6498 -3.1415 C 0 0 0 0 0 0 6.5079 -0.3411 -1.9737 C 0 0 0 0 0 0 5.6231 1.5978 -0.6116 C 0 0 0 0 0 0 4.1444 1.2569 -0.5498 C 0 0 0 0 0 0 3.5837 0.2147 -1.1740 N 0 0 0 0 0 0 2.2628 0.2357 -0.7434 C 0 0 0 0 0 0 2.0602 1.2546 0.1137 C 0 0 0 0 0 0 3.2617 1.9627 0.2106 N 0 0 0 0 0 0 3.5252 3.1669 0.9969 C 0 0 0 0 0 0 4.2127 2.8048 2.3083 C 0 0 0 0 0 0 5.4115 2.5485 2.3070 O 0 0 0 0 0 0 3.4714 2.7315 3.4060 N 0 0 0 0 0 0 0.7795 1.4633 0.7972 C 0 0 0 0 0 0 0.6680 2.3436 1.6541 O 0 0 0 0 0 0 -0.2105 0.6048 0.4186 N 0 0 0 0 0 0 -0.0490 -0.4324 -0.4771 C 0 0 0 0 0 0 -0.9880 -1.1759 -0.7681 O 0 0 0 0 0 0 1.1867 -0.6293 -1.0405 N 0 0 0 0 0 0 1.3994 -1.7386 -1.9747 C 0 0 0 0 0 0 -1.5475 0.7632 1.0231 C 0 0 0 0 0 0 8.4530 -2.3454 -4.0822 H 0 0 0 0 0 0 8.2260 -2.5187 -2.3498 H 0 0 0 0 0 0 6.8609 -2.7302 -3.4417 H 0 0 0 0 0 0 5.9455 -0.6692 -4.7237 H 0 0 0 0 0 0 7.5419 -0.2606 -5.2979 H 0 0 0 0 0 0 6.0170 1.7274 -5.2657 H 0 0 0 0 0 0 7.4231 1.9702 -4.2640 H 0 0 0 0 0 0 4.6190 1.1878 -3.3232 H 0 0 0 0 0 0 5.4145 2.7224 -3.0436 H 0 0 0 0 0 0 6.9739 -0.6723 -1.0439 H 0 0 0 0 0 0 5.5969 -0.9279 -2.0895 H 0 0 0 0 0 0 5.7696 2.6748 -0.5415 H 0 0 0 0 0 0 6.1361 1.1447 0.2379 H 0 0 0 0 0 0 4.1604 3.8460 0.4295 H 0 0 0 0 0 0 2.6082 3.7268 1.1736 H 0 0 0 0 0 0 2.4745 2.9082 3.3690 H 0 0 0 0 0 0 3.9159 2.4966 4.2814 H 0 0 0 0 0 0 1.1578 -2.6898 -1.4975 H 0 0 0 0 0 0 0.7530 -1.6300 -2.8470 H 0 0 0 0 0 0 2.4270 -1.8029 -2.3309 H 0 0 0 0 0 0 -2.3148 0.8300 0.2496 H 0 0 0 0 0 0 -1.7831 -0.1007 1.6468 H 0 0 0 0 0 0 -1.6622 1.6509 1.6468 H 0 0 0 0 0 0 6.2141 1.1177 -1.8988 N 0 3 2 0 0 0 7.1331 1.5333 -1.8858 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 33 1 0 0 0 6 34 1 0 0 0 6 49 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 49 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 49 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04019774 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > 2.41346 > 7.36045e-05 > 1 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > 2_S_7_4_1_3 > 49_R_8_7_6_50 > ZINC04019774-1593 $$$$ ZINC04019774 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.0603 -1.5642 -4.5708 C 0 0 0 0 0 0 7.2240 -0.3423 -3.6556 C 0 0 1 0 0 0 8.2698 -0.3187 -3.3401 H 0 0 0 0 0 0 6.9255 0.9619 -4.4135 C 0 0 0 0 0 0 7.0707 2.1706 -3.4805 C 0 0 0 0 0 0 6.1960 2.0191 -2.2250 C 0 0 0 0 0 0 6.3312 -0.4490 -2.4029 C 0 0 0 0 0 0 5.8285 0.6077 -0.1847 C 0 0 0 0 0 0 4.3106 0.4610 -0.1834 C 0 0 0 0 0 0 2.2936 -0.4781 -0.1678 C 0 0 0 0 0 0 2.1293 0.8431 -0.0032 C 0 0 0 0 0 0 3.3748 1.4347 -0.0099 N 0 0 0 0 0 0 3.6848 2.8549 0.2777 C 0 0 0 0 0 0 3.9577 3.0270 1.7730 C 0 0 0 0 0 0 4.7550 2.2691 2.3130 O 0 0 0 0 0 0 3.2917 3.9509 2.4480 N 0 0 0 0 0 0 0.7558 1.3987 0.2260 C 0 0 0 0 0 0 0.6162 2.6066 0.4118 O 0 0 0 0 0 0 -0.2510 0.4791 0.2074 N 0 0 0 0 0 0 -0.0788 -0.8738 0.0234 C 0 0 0 0 0 0 -1.0310 -1.6486 0.0174 O 0 0 0 0 0 0 1.1903 -1.3599 -0.1581 N 0 0 0 0 0 0 1.3829 -2.8062 -0.3341 C 0 0 0 0 0 0 -1.6360 0.9499 0.4092 C 0 0 0 0 0 0 7.7202 -1.4947 -5.4379 H 0 0 0 0 0 0 7.3133 -2.4920 -4.0553 H 0 0 0 0 0 0 6.0415 -1.6598 -4.9491 H 0 0 0 0 0 0 5.9194 0.9361 -4.8368 H 0 0 0 0 0 0 7.6055 1.0696 -5.2618 H 0 0 0 0 0 0 6.8007 3.0830 -4.0167 H 0 0 0 0 0 0 8.1187 2.2925 -3.1991 H 0 0 0 0 0 0 5.1410 2.0712 -2.5011 H 0 0 0 0 0 0 6.3992 2.8632 -1.5637 H 0 0 0 0 0 0 6.5994 -1.3527 -1.8521 H 0 0 0 0 0 0 5.2887 -0.5558 -2.7080 H 0 0 0 0 0 0 6.0989 1.4671 0.4264 H 0 0 0 0 0 0 6.2292 -0.2612 0.3403 H 0 0 0 0 0 0 4.5600 3.1696 -0.2844 H 0 0 0 0 0 0 2.8668 3.4926 -0.0580 H 0 0 0 0 0 0 2.6085 4.5528 2.0084 H 0 0 0 0 0 0 3.4801 4.0573 3.4365 H 0 0 0 0 0 0 1.0279 -3.3487 0.5453 H 0 0 0 0 0 0 0.8092 -3.1696 -1.1901 H 0 0 0 0 0 0 2.4210 -3.0913 -0.4964 H 0 0 0 0 0 0 -2.2671 0.6647 -0.4350 H 0 0 0 0 0 0 -2.0663 0.4979 1.3052 H 0 0 0 0 0 0 -1.7415 2.0303 0.5225 H 0 0 0 0 0 0 6.4853 0.7398 -1.5198 N 0 3 2 0 0 0 7.4769 0.7878 -1.3167 H 0 0 0 0 0 0 3.6408 -0.7159 -0.2703 N 0 3 0 0 0 0 4.0582 -1.6397 -0.3107 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 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 48 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 48 1 0 0 0 9 12 1 0 0 0 9 50 2 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC04019774 > 2_S_7_4_1_3 > 48_R_8_7_6_49 > 86.4267 > 5.04626e-05 > 1 > 2_S_7_4_1_3 > 48_R_8_7_6_49 > 2_S_7_4_1_3 > 48_R_8_7_6_49 > ZINC04019774-1594 $$$$ ZINC04019805 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4308 2.2587 1.3639 C 0 0 0 0 0 0 -2.0510 1.1010 0.8323 O 0 0 0 0 0 0 -1.1659 -0.0026 0.7427 C 0 0 0 0 0 0 -1.9292 -1.2104 0.1738 C 0 0 0 0 0 0 -2.6036 -0.8750 -1.1001 N 0 0 0 0 0 0 -1.8260 -0.7919 -2.2169 C 0 0 0 0 0 0 -0.6136 -1.0330 -2.2260 O 0 0 0 0 0 0 -2.5045 -0.3895 -3.4961 C 0 0 0 0 0 0 -1.7984 -0.2562 -4.7106 C 0 0 0 0 0 0 -2.4831 0.1278 -5.8817 C 0 0 0 0 0 0 -3.8789 0.3618 -5.8510 C 0 0 0 0 0 0 -4.5747 0.2519 -4.6278 C 0 0 0 0 0 0 -3.8827 -0.1300 -3.4625 C 0 0 0 0 0 0 -4.5449 -0.2623 -2.2299 N 0 0 0 0 0 0 -5.5353 -0.0744 -2.1858 H 0 0 0 0 0 0 -3.9507 -0.6263 -1.0783 C 0 0 0 0 0 0 -4.6505 -0.7374 -0.0735 O 0 0 0 0 0 0 -4.6179 0.8055 -7.0826 C 0 0 0 0 0 0 -5.2812 1.8400 -7.0184 O 0 0 0 0 0 0 -4.5140 0.0625 -8.2161 N 0 0 0 0 0 0 -5.0378 0.5568 -9.5013 C 0 0 0 0 0 0 -6.1411 -0.3669 -10.0464 C 0 0 0 0 0 0 -5.6441 -1.8168 -10.1773 C 0 0 0 0 0 0 -5.0701 -2.2848 -8.8278 C 0 0 0 0 0 0 -3.9988 -1.3185 -8.2877 C 0 0 0 0 0 0 -6.7777 -2.7404 -10.6398 C 0 0 0 0 0 0 -7.7621 -2.9347 -9.9387 O 0 0 0 0 0 0 -6.6605 -3.3274 -11.8234 N 0 0 0 0 0 0 -1.0609 2.0802 2.3744 H 0 0 0 0 0 0 -0.5987 2.5839 0.7379 H 0 0 0 0 0 0 -2.1544 3.0726 1.4102 H 0 0 0 0 0 0 -0.3144 0.2522 0.1097 H 0 0 0 0 0 0 -0.7691 -0.2496 1.7287 H 0 0 0 0 0 0 -1.2392 -2.0434 0.0279 H 0 0 0 0 0 0 -2.6290 -1.5715 0.9289 H 0 0 0 0 0 0 -0.7331 -0.4399 -4.7410 H 0 0 0 0 0 0 -1.9338 0.2448 -6.8055 H 0 0 0 0 0 0 -5.6348 0.4638 -4.5968 H 0 0 0 0 0 0 -5.4241 1.5756 -9.4348 H 0 0 0 0 0 0 -4.2114 0.6061 -10.2110 H 0 0 0 0 0 0 -6.4855 0.0000 -11.0142 H 0 0 0 0 0 0 -7.0063 -0.3263 -9.3812 H 0 0 0 0 0 0 -4.8431 -1.8414 -10.9173 H 0 0 0 0 0 0 -4.6478 -3.2855 -8.9294 H 0 0 0 0 0 0 -5.8743 -2.3704 -8.0941 H 0 0 0 0 0 0 -3.1227 -1.3281 -8.9371 H 0 0 0 0 0 0 -3.6669 -1.7082 -7.3265 H 0 0 0 0 0 0 -5.8557 -3.1691 -12.4060 H 0 0 0 0 0 0 -7.4132 -3.9307 -12.1157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 38 1 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 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04019805 > -20.0741 > 9.55764e-05 > 1 > ZINC04019805-1595 $$$$ ZINC04019846 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.1589 1.7929 4.7755 C 0 0 0 0 0 0 -4.8387 1.0508 4.9851 C 0 0 0 0 0 0 -3.8192 1.7521 4.2953 O 0 0 0 0 0 0 -2.5474 1.1381 4.4169 C 0 0 0 0 0 0 -1.5158 2.0026 3.6771 C 0 0 0 0 0 0 -0.2546 1.3009 3.4638 N 0 0 0 0 0 0 0.7655 1.1102 4.3971 C 0 0 0 0 0 0 0.8478 1.5089 5.8023 C 0 0 0 0 0 0 -0.0547 2.0972 6.3913 O 0 0 0 0 0 0 2.0073 1.1655 6.3931 N 0 0 0 0 0 0 2.1125 1.4188 7.3607 H 0 0 0 0 0 0 3.0575 0.5159 5.8273 C 0 0 0 0 0 0 4.0548 0.2719 6.5036 O 0 0 0 0 0 0 2.9533 0.1572 4.5098 N 0 0 0 0 0 0 1.7780 0.4650 3.7729 C 0 0 0 0 0 0 1.4628 0.2241 2.4448 N 0 0 0 0 0 0 0.2363 0.7384 2.3244 C 0 0 0 0 0 0 -0.4565 0.7225 1.1104 N 0 0 0 0 0 0 0.2329 0.7767 -0.1806 C 0 0 0 0 0 0 -0.3876 1.8258 -1.1179 C 0 0 0 0 0 0 -1.8777 1.5343 -1.3603 C 0 0 0 0 0 0 -2.5822 1.4049 0.0004 C 0 0 0 0 0 0 -1.8637 0.3764 0.8905 C 0 0 0 0 0 0 -2.5199 2.6352 -2.2092 C 0 0 0 0 0 0 -2.5666 3.7946 -1.8188 O 0 0 0 0 0 0 -3.0278 2.2957 -3.3866 N 0 0 0 0 0 0 4.0568 -0.5412 3.8490 C 0 0 0 0 0 0 -6.0976 2.8116 5.1589 H 0 0 0 0 0 0 -6.4110 1.8491 3.7164 H 0 0 0 0 0 0 -6.9772 1.2892 5.2900 H 0 0 0 0 0 0 -4.9197 0.0302 4.6077 H 0 0 0 0 0 0 -4.6063 0.9946 6.0498 H 0 0 0 0 0 0 -2.5845 0.1314 3.9997 H 0 0 0 0 0 0 -2.2755 1.0368 5.4680 H 0 0 0 0 0 0 -1.3248 2.9192 4.2349 H 0 0 0 0 0 0 -1.9072 2.3342 2.7181 H 0 0 0 0 0 0 0.2130 -0.2113 -0.6424 H 0 0 0 0 0 0 1.2860 1.0180 -0.0270 H 0 0 0 0 0 0 -0.2638 2.8187 -0.6810 H 0 0 0 0 0 0 0.1517 1.8394 -2.0657 H 0 0 0 0 0 0 -1.9615 0.5813 -1.8839 H 0 0 0 0 0 0 -2.6108 2.3737 0.5018 H 0 0 0 0 0 0 -3.6214 1.1068 -0.1431 H 0 0 0 0 0 0 -2.3933 0.2691 1.8328 H 0 0 0 0 0 0 -1.9085 -0.6084 0.4230 H 0 0 0 0 0 0 -2.9899 1.3452 -3.7137 H 0 0 0 0 0 0 -3.4471 3.0285 -3.9368 H 0 0 0 0 0 0 4.2942 -1.4661 4.3761 H 0 0 0 0 0 0 3.8264 -0.8013 2.8157 H 0 0 0 0 0 0 4.9507 0.0836 3.8420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 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 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC04019846 > -67.023 > 4.60049e-05 > 1 > ZINC04019846-1596 $$$$ ZINC04019846 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.0010 2.3757 4.1786 C 0 0 0 0 0 0 -4.8227 1.4244 4.3877 C 0 0 0 0 0 0 -3.6563 2.0429 3.8730 O 0 0 0 0 0 0 -2.4972 1.2450 3.9962 C 0 0 0 0 0 0 -1.3285 2.0373 3.3979 C 0 0 0 0 0 0 -0.0779 1.2592 3.3368 N 0 0 0 0 0 0 0.8515 1.0670 4.3276 C 0 0 0 0 0 0 0.8956 1.5109 5.7528 C 0 0 0 0 0 0 -0.0104 2.1504 6.2724 O 0 0 0 0 0 0 2.0105 1.1377 6.4065 N 0 0 0 0 0 0 2.0771 1.4226 7.3717 H 0 0 0 0 0 0 3.0542 0.4225 5.9218 C 0 0 0 0 0 0 4.0046 0.1595 6.6465 O 0 0 0 0 0 0 3.0024 0.0139 4.6168 N 0 0 0 0 0 0 1.8775 0.3528 3.8189 C 0 0 0 0 0 0 0.3876 0.6351 2.2318 C 0 0 0 0 0 0 -0.1947 0.5601 1.0318 N 0 0 0 0 0 0 0.3078 1.2995 -0.1243 C 0 0 0 0 0 0 -0.7763 2.2251 -0.6953 C 0 0 0 0 0 0 -2.0618 1.4468 -1.0428 C 0 0 0 0 0 0 -2.5349 0.6506 0.1902 C 0 0 0 0 0 0 -1.4086 -0.2174 0.7776 C 0 0 0 0 0 0 -3.1585 2.4127 -1.5024 C 0 0 0 0 0 0 -3.5163 3.3378 -0.7859 O 0 0 0 0 0 0 -3.7058 2.2235 -2.6954 N 0 0 0 0 0 0 4.1148 -0.7629 4.0594 C 0 0 0 0 0 0 -5.8369 3.3210 4.6964 H 0 0 0 0 0 0 -6.1423 2.5959 3.1201 H 0 0 0 0 0 0 -6.9270 1.9429 4.5575 H 0 0 0 0 0 0 -5.0108 0.4804 3.8740 H 0 0 0 0 0 0 -4.7002 1.2076 5.4501 H 0 0 0 0 0 0 -2.6417 0.3030 3.4681 H 0 0 0 0 0 0 -2.3070 1.0126 5.0451 H 0 0 0 0 0 0 -1.1483 2.9375 3.9867 H 0 0 0 0 0 0 -1.5733 2.3907 2.3966 H 0 0 0 0 0 0 0.6321 0.5929 -0.8902 H 0 0 0 0 0 0 1.1831 1.8919 0.1481 H 0 0 0 0 0 0 -0.9993 3.0119 0.0282 H 0 0 0 0 0 0 -0.3986 2.7336 -1.5838 H 0 0 0 0 0 0 -1.8371 0.7458 -1.8475 H 0 0 0 0 0 0 -2.9191 1.3314 0.9508 H 0 0 0 0 0 0 -3.3796 0.0163 -0.0826 H 0 0 0 0 0 0 -1.7507 -0.7102 1.6878 H 0 0 0 0 0 0 -1.1665 -1.0166 0.0752 H 0 0 0 0 0 0 -3.4227 1.4667 -3.2952 H 0 0 0 0 0 0 -4.4261 2.8709 -2.9788 H 0 0 0 0 0 0 4.2714 -1.6768 4.6366 H 0 0 0 0 0 0 3.9571 -1.0557 3.0222 H 0 0 0 0 0 0 5.0417 -0.1870 4.1018 H 0 0 0 0 0 0 1.5857 0.0924 2.5070 N 0 3 0 0 0 0 2.1410 -0.4237 1.8384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 50 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04019846 > -44.3829 > 5.41647e-05 > 1 > ZINC04019846-1597 $$$$ ZINC04019849 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.5611 3.5283 0.3515 C 0 0 0 0 0 0 0.8781 2.0445 0.1629 C 0 0 0 0 0 0 -0.3378 1.3183 0.2115 O 0 0 0 0 0 0 -0.1521 -0.0772 0.0491 C 0 0 0 0 0 0 -1.5251 -0.7566 0.0818 C 0 0 0 0 0 0 -1.4092 -2.2081 0.0149 N 0 0 0 0 0 0 -1.3582 -3.0155 -1.1195 C 0 0 0 0 0 0 -1.3933 -2.6595 -2.5377 C 0 0 0 0 0 0 -1.4634 -1.5014 -2.9384 O 0 0 0 0 0 0 -1.3311 -3.7239 -3.3592 N 0 0 0 0 0 0 -1.3554 -3.5338 -4.3468 H 0 0 0 0 0 0 -1.2332 -5.0321 -3.0045 C 0 0 0 0 0 0 -1.1845 -5.8950 -3.8784 O 0 0 0 0 0 0 -1.1901 -5.3318 -1.6682 N 0 0 0 0 0 0 -1.2544 -4.2963 -0.6980 C 0 0 0 0 0 0 -1.2189 -4.3551 0.6884 N 0 0 0 0 0 0 -1.3098 -3.0725 1.0554 C 0 0 0 0 0 0 -1.2919 -2.5282 2.7327 S 0 0 0 0 0 0 -1.0922 -4.1433 3.5631 C 0 0 0 0 0 0 -1.0257 -4.0610 5.0876 C 0 0 0 0 0 0 -0.8507 -5.0664 5.7632 O 0 0 0 0 0 0 -1.1634 -2.8703 5.6597 N 0 0 0 0 0 0 -1.0791 -6.7239 -1.2305 C 0 0 0 0 0 0 1.4698 4.1294 0.3207 H 0 0 0 0 0 0 -0.1055 3.8869 -0.4331 H 0 0 0 0 0 0 0.0740 3.7044 1.3108 H 0 0 0 0 0 0 1.5552 1.7042 0.9481 H 0 0 0 0 0 0 1.3751 1.8880 -0.7958 H 0 0 0 0 0 0 0.3475 -0.2859 -0.8985 H 0 0 0 0 0 0 0.4805 -0.4624 0.8507 H 0 0 0 0 0 0 -2.0569 -0.4803 0.9923 H 0 0 0 0 0 0 -2.1466 -0.4012 -0.7396 H 0 0 0 0 0 0 -1.9233 -4.7951 3.2914 H 0 0 0 0 0 0 -0.1801 -4.6228 3.2059 H 0 0 0 0 0 0 -1.3036 -2.0646 5.0681 H 0 0 0 0 0 0 -1.1223 -2.8051 6.6634 H 0 0 0 0 0 0 -1.9246 -7.3071 -1.5976 H 0 0 0 0 0 0 -0.1645 -7.1734 -1.6196 H 0 0 0 0 0 0 -1.0584 -6.8206 -0.1449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 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 17 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04019849 > -74.9868 > 8.53348e-05 > 1 > ZINC04019849-1598 $$$$ ZINC04019849 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.8471 3.3199 0.2804 C 0 0 0 0 0 0 1.8473 1.7988 0.1264 C 0 0 0 0 0 0 0.5103 1.3389 0.2317 O 0 0 0 0 0 0 0.3920 -0.0637 0.1051 C 0 0 0 0 0 0 -1.0964 -0.4144 0.2135 C 0 0 0 0 0 0 -1.3365 -1.8665 0.1437 N 0 0 0 0 0 0 -1.5855 -2.6463 -0.9594 C 0 0 0 0 0 0 -1.6817 -2.3242 -2.4151 C 0 0 0 0 0 0 -1.5102 -1.1927 -2.8512 O 0 0 0 0 0 0 -1.9630 -3.3865 -3.1918 N 0 0 0 0 0 0 -2.0406 -3.2079 -4.1813 H 0 0 0 0 0 0 -2.1510 -4.6712 -2.8021 C 0 0 0 0 0 0 -2.4013 -5.5322 -3.6350 O 0 0 0 0 0 0 -2.0488 -4.9585 -1.4686 N 0 0 0 0 0 0 -1.7605 -3.9185 -0.5481 C 0 0 0 0 0 0 -1.3428 -2.6797 1.2235 C 0 0 0 0 0 0 -1.0677 -2.1919 2.9021 S 0 0 0 0 0 0 -0.4234 -3.6260 3.8202 C 0 0 0 0 0 0 -1.4379 -4.7632 3.9359 C 0 0 0 0 0 0 -1.6908 -5.4585 2.9535 O 0 0 0 0 0 0 -2.0638 -4.9413 5.0910 N 0 0 0 0 0 0 -2.2430 -6.3363 -1.0039 C 0 0 0 0 0 0 2.8581 3.7211 0.2057 H 0 0 0 0 0 0 1.2425 3.7914 -0.4946 H 0 0 0 0 0 0 1.4405 3.6157 1.2477 H 0 0 0 0 0 0 2.4673 1.3455 0.9014 H 0 0 0 0 0 0 2.2690 1.5223 -0.8413 H 0 0 0 0 0 0 0.7912 -0.3916 -0.8563 H 0 0 0 0 0 0 0.9621 -0.5584 0.8932 H 0 0 0 0 0 0 -1.5082 -0.0304 1.1481 H 0 0 0 0 0 0 -1.6587 0.0752 -0.5824 H 0 0 0 0 0 0 0.4750 -3.9950 3.3238 H 0 0 0 0 0 0 -0.1145 -3.2949 4.8125 H 0 0 0 0 0 0 -1.8698 -4.3492 5.8862 H 0 0 0 0 0 0 -2.7328 -5.6930 5.1770 H 0 0 0 0 0 0 -3.2402 -6.6929 -1.2700 H 0 0 0 0 0 0 -1.5195 -7.0051 -1.4745 H 0 0 0 0 0 0 -2.1346 -6.4449 0.0752 H 0 0 0 0 0 0 -1.6084 -3.9296 0.8086 N 0 3 0 0 0 0 -1.6970 -4.7239 1.4528 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 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 39 2 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 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04019849 > -72.5992 > 0.000127098 > 1 > ZINC04019849-1599 $$$$ ZINC04023117 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -4.9368 -1.3535 3.8297 C 0 0 0 0 0 0 -3.7886 -0.6302 3.1492 C 0 0 0 0 0 0 -4.0081 0.6464 2.5924 C 0 0 0 0 0 0 -2.9600 1.3350 1.9548 C 0 0 0 0 0 0 -1.6747 0.7597 1.8667 C 0 0 0 0 0 0 -1.4574 -0.5188 2.4254 C 0 0 0 0 0 0 -2.5035 -1.2165 3.0661 C 0 0 0 0 0 0 -2.2315 -2.5890 3.6561 C 0 0 0 0 0 0 -0.6821 1.4117 1.2125 N 0 0 0 0 0 0 -0.0425 0.7261 0.0885 C 0 0 0 0 0 0 -0.7626 1.0119 -1.2504 C 0 0 1 0 0 0 -1.0156 2.0713 -1.3172 H 0 0 0 0 0 0 0.0631 0.6005 -2.5067 C 0 0 1 0 0 0 0.1829 -0.4842 -2.5249 H 0 0 0 0 0 0 -0.4984 1.0920 -3.8741 C 0 0 1 0 0 0 -0.6372 2.1740 -3.8559 H 0 0 0 0 0 0 0.3865 0.7083 -5.0777 C 0 0 0 0 0 0 -0.2990 1.0268 -6.2848 O 0 0 0 0 0 0 -1.7300 0.5100 -4.2190 O 0 0 0 0 0 0 1.3507 1.1830 -2.3864 O 0 0 0 0 0 0 -1.9528 0.2575 -1.1848 O 0 0 0 0 0 0 -0.2318 2.6560 1.5106 N 0 0 0 0 0 0 -0.7138 3.2109 2.4762 O 0 0 0 0 0 0 -4.6978 -1.5516 4.8747 H 0 0 0 0 0 0 -5.8525 -0.7622 3.8030 H 0 0 0 0 0 0 -5.1383 -2.3027 3.3328 H 0 0 0 0 0 0 -4.9835 1.1074 2.6496 H 0 0 0 0 0 0 -3.1466 2.3116 1.5322 H 0 0 0 0 0 0 -0.4762 -0.9663 2.3692 H 0 0 0 0 0 0 -2.4285 -2.5897 4.7283 H 0 0 0 0 0 0 -2.8669 -3.3395 3.1854 H 0 0 0 0 0 0 -1.1942 -2.8897 3.5074 H 0 0 0 0 0 0 0.0335 -0.3495 0.2510 H 0 0 0 0 0 0 0.9881 1.0801 0.0465 H 0 0 0 0 0 0 1.3396 1.2384 -5.0446 H 0 0 0 0 0 0 0.6137 -0.3594 -5.0608 H 0 0 0 0 0 0 0.2525 0.7867 -7.0163 H 0 0 0 0 0 0 -1.7518 0.6044 -5.1682 H 0 0 0 0 0 0 1.2466 2.1213 -2.3298 H 0 0 0 0 0 0 -2.3953 0.4825 -0.3791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 M END > ZINC04023117 > 11_S_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > 27.3884 > 6.32863e-05 > 1 > 11_S_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > 11_S_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > ZINC04023117-1600 $$$$ ZINC04024255 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -1.8040 5.4127 -6.5265 C 0 0 0 0 0 0 -1.0437 4.9631 -5.2877 C 0 0 0 0 0 0 -0.1548 5.6710 -4.8246 O 0 0 0 0 0 0 -1.3915 3.7796 -4.7733 N 0 0 0 0 0 0 -0.7329 3.1286 -3.6449 C 0 0 2 0 0 0 0.3307 3.3781 -3.6351 H 0 0 0 0 0 0 -0.9307 1.6113 -3.7705 C 0 0 2 0 0 0 -1.9949 1.3677 -3.7425 H 0 0 0 0 0 0 -0.2112 0.9031 -2.6203 C 0 0 1 0 0 0 0.8624 1.0985 -2.6705 H 0 0 0 0 0 0 -0.7845 1.4349 -1.2840 C 0 0 2 0 0 0 -1.8349 1.1503 -1.1907 H 0 0 0 0 0 0 -0.6673 2.8571 -1.2639 O 0 0 0 0 0 0 -1.3488 3.5367 -2.2806 C 0 0 1 0 0 0 -2.4136 3.2937 -2.2426 H 0 0 0 0 0 0 -1.1934 4.9050 -2.1225 O 0 0 0 0 0 0 -1.8506 5.4495 -0.9925 C 0 0 0 0 0 0 -1.5837 6.9574 -0.9846 C 0 0 0 0 0 0 -2.2576 7.6740 0.1935 C 0 0 0 0 0 0 -1.9828 9.1829 0.1978 C 0 0 0 0 0 0 -2.6487 9.8204 1.3302 N 0 0 0 0 0 0 -2.4912 11.0440 1.4364 N 0 3 0 0 0 0 -2.2807 12.1618 1.4204 N 0 5 0 0 0 0 0.0029 0.9523 -0.0581 C 0 0 0 0 0 0 -0.6859 1.3661 1.1012 O 0 0 0 0 0 0 -0.4507 -0.4854 -2.8000 O 0 0 0 0 0 0 -0.3980 1.1031 -4.9759 O 0 0 0 0 0 0 -1.6606 4.7028 -7.3410 H 0 0 0 0 0 0 -2.8691 5.4977 -6.3128 H 0 0 0 0 0 0 -1.4443 6.3873 -6.8577 H 0 0 0 0 0 0 -2.0440 3.2146 -5.2913 H 0 0 0 0 0 0 -2.9230 5.2560 -1.0473 H 0 0 0 0 0 0 -1.4745 4.9941 -0.0751 H 0 0 0 0 0 0 -0.5066 7.1273 -0.9526 H 0 0 0 0 0 0 -1.9320 7.3859 -1.9254 H 0 0 0 0 0 0 -3.3341 7.5017 0.1560 H 0 0 0 0 0 0 -1.9081 7.2395 1.1312 H 0 0 0 0 0 0 -0.9054 9.3559 0.2404 H 0 0 0 0 0 0 -2.3273 9.6180 -0.7426 H 0 0 0 0 0 0 0.0773 -0.1354 -0.0448 H 0 0 0 0 0 0 1.0180 1.3527 -0.0568 H 0 0 0 0 0 0 -0.7800 2.3084 1.0460 H 0 0 0 0 0 0 0.0238 -0.9706 -2.1400 H 0 0 0 0 0 0 -0.3192 0.1668 -4.8261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M CHG 2 22 1 23 -1 M END > ZINC04024255 > 5_R_4_14_7_6 > 7_R_27_9_5_8 > 9_S_26_11_7_10 > 11_R_13_9_24_12 > 14_R_13_16_5_15 > -6.51312 > 7.31912e-05 > 1 > 5_R_4_14_7_6 > 7_R_27_9_5_8 > 9_S_26_11_7_10 > 11_R_13_9_24_12 > 14_R_13_16_5_15 > 5_R_4_14_7_6 > 7_R_27_9_5_8 > 9_S_26_11_7_10 > 11_R_13_9_24_12 > 14_R_13_16_5_15 > ZINC04024255-1601 $$$$ ZINC04029355 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -4.5665 0.9646 -7.0855 C 0 0 0 0 0 0 -3.7995 0.5142 -5.8434 C 0 0 0 0 0 0 -4.1769 -0.5401 -5.3245 O 0 0 0 0 0 0 -2.6564 1.3227 -5.3011 C 0 0 0 0 0 0 -2.1995 2.5811 -5.9219 C 0 0 0 0 0 0 -2.6556 3.1140 -6.9317 O 0 0 0 0 0 0 -1.1458 3.2263 -5.2858 N 0 0 0 0 0 0 -0.8280 4.0955 -5.6846 H 0 0 0 0 0 0 -0.4919 2.7953 -4.1473 C 0 0 0 0 0 0 0.4141 3.4847 -3.6849 O 0 0 0 0 0 0 -0.9196 1.5733 -3.5856 N 0 0 0 0 0 0 -1.9934 0.8982 -4.1764 C 0 0 0 0 0 0 -2.3048 -0.2167 -3.4837 O 0 0 0 0 0 0 -0.2129 1.1333 -2.3953 C 0 0 0 0 0 0 -0.8609 1.6488 -1.0988 C 0 0 0 0 0 0 -0.1181 1.1689 0.1553 C 0 0 0 0 0 0 -0.7651 1.6778 1.4517 C 0 0 0 0 0 0 -0.0217 1.2026 2.7077 C 0 0 0 0 0 0 -0.6771 1.7116 3.9999 C 0 0 0 0 0 0 0.0516 1.2468 5.1722 N 0 0 0 0 0 0 -0.3271 1.5344 6.4177 C 0 0 0 0 0 0 -1.3052 2.2025 6.7107 O 0 0 0 0 0 0 0.4613 1.0257 7.3449 N 0 0 0 0 0 0 -5.0183 1.9429 -6.9223 H 0 0 0 0 0 0 -3.8998 1.0254 -7.9456 H 0 0 0 0 0 0 -5.3615 0.2566 -7.3197 H 0 0 0 0 0 0 -3.0411 -0.6302 -3.9284 H 0 0 0 0 0 0 0.8296 1.4462 -2.4808 H 0 0 0 0 0 0 -0.1789 0.0443 -2.4261 H 0 0 0 0 0 0 -1.8994 1.3178 -1.0554 H 0 0 0 0 0 0 -0.8834 2.7395 -1.1110 H 0 0 0 0 0 0 -0.0919 0.0784 0.1644 H 0 0 0 0 0 0 0.9194 1.5033 0.1097 H 0 0 0 0 0 0 -0.7949 2.7685 1.4392 H 0 0 0 0 0 0 -1.8026 1.3428 1.4959 H 0 0 0 0 0 0 0.0076 0.1120 2.7174 H 0 0 0 0 0 0 1.0137 1.5438 2.6631 H 0 0 0 0 0 0 -0.7065 2.8031 4.0076 H 0 0 0 0 0 0 -1.7117 1.3682 4.0619 H 0 0 0 0 0 0 0.8720 0.6893 5.0110 H 0 0 0 0 0 0 1.2721 0.4734 7.1360 H 0 0 0 0 0 0 0.1942 1.2308 8.2946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC04029355 > -53.2259 > 4.97855e-05 > 1 > ZINC04029355-1602 $$$$ ZINC04045805 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.8743 4.1368 3.6165 C 0 0 0 0 0 0 0.2320 4.0181 2.2284 C 0 0 0 0 0 0 1.1303 3.3843 1.2615 N 0 0 0 0 0 0 1.9068 4.3525 0.4858 C 0 0 0 0 0 0 1.2139 4.7201 -0.8328 C 0 0 0 0 0 0 1.2155 2.0324 1.0845 C 0 0 0 0 0 0 0.5599 1.1362 1.9633 C 0 0 0 0 0 0 0.6514 -0.2566 1.7843 C 0 0 0 0 0 0 1.3909 -0.8018 0.7139 C 0 0 0 0 0 0 2.0477 0.0793 -0.1772 C 0 0 0 0 0 0 1.9611 1.4730 0.0159 C 0 0 0 0 0 0 2.7587 -0.3878 -1.2507 O 0 0 0 0 0 0 1.5176 -2.2680 0.5633 C 0 0 0 0 0 0 0.5582 -3.1273 0.5606 N 0 0 0 0 0 0 -0.7062 -2.7073 0.5944 N 0 0 0 0 0 0 -1.8001 -3.4761 0.7074 C 0 0 0 0 0 0 -3.8186 -3.9572 0.8988 N 0 0 0 0 0 0 -3.1008 -5.0955 0.8881 N 0 0 0 0 0 0 -1.7926 -4.8118 0.7674 N 0 0 0 0 0 0 0.1880 4.6079 4.3200 H 0 0 0 0 0 0 1.1437 3.1610 4.0203 H 0 0 0 0 0 0 1.7803 4.7416 3.5803 H 0 0 0 0 0 0 -0.0473 5.0122 1.8758 H 0 0 0 0 0 0 -0.7092 3.4702 2.2866 H 0 0 0 0 0 0 2.0605 5.2575 1.0755 H 0 0 0 0 0 0 2.9099 3.9685 0.2974 H 0 0 0 0 0 0 1.0644 3.8462 -1.4669 H 0 0 0 0 0 0 0.2361 5.1669 -0.6523 H 0 0 0 0 0 0 1.8089 5.4393 -1.3952 H 0 0 0 0 0 0 -0.0200 1.4890 2.8010 H 0 0 0 0 0 0 0.1514 -0.9164 2.4807 H 0 0 0 0 0 0 2.4717 2.1012 -0.6954 H 0 0 0 0 0 0 2.5328 -1.2841 -1.4599 H 0 0 0 0 0 0 2.5288 -2.6552 0.4380 H 0 0 0 0 0 0 -0.9547 -1.7336 0.5701 H 0 0 0 0 0 0 -2.9998 -2.8992 0.7851 N 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 19 2 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 M CHG 1 36 -1 M END > ZINC04045805 > 3.10796 > 0.000104002 > 1 > ZINC04045805-1603 $$$$ ZINC04046404 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 0.8917 -2.0616 0.3171 C 0 0 0 0 0 0 1.0605 -0.6409 0.0698 N 0 0 0 0 0 0 0.0449 0.3080 0.0915 C 0 0 0 0 0 0 0.2473 1.6363 -0.1037 C 0 0 0 0 0 0 1.5931 2.1445 -0.3894 C 0 0 0 0 0 0 1.8625 3.3355 -0.5541 O 0 0 0 0 0 0 2.5950 1.1493 -0.4529 N 0 0 0 0 0 0 2.3776 -0.2273 -0.2444 C 0 0 0 0 0 0 3.3029 -1.0357 -0.3270 O 0 0 0 0 0 0 3.9602 1.5363 -0.7588 C 0 0 0 0 0 0 -0.9796 2.9498 -0.1546 S 0 3 1 0 0 0 -2.5471 2.2628 0.4551 C 0 0 0 0 0 0 -0.5117 4.1228 1.1887 C 0 0 0 0 0 0 -1.4733 5.2524 1.6662 C 0 0 0 0 0 0 -1.7738 6.3736 0.6274 C 0 0 1 0 0 0 -0.8506 6.8131 0.2443 H 0 0 0 0 0 0 -2.6023 5.7884 -0.4881 C 0 0 0 0 0 0 -3.7672 5.4685 -0.1814 O 0 0 0 0 0 0 -1.1620 -0.2440 0.2821 O 0 0 0 0 0 0 0.8157 -2.5499 -0.6562 H 0 0 0 0 0 0 1.7524 -2.4334 0.8782 H 0 0 0 0 0 0 0.0068 -2.2323 0.9279 H 0 0 0 0 0 0 4.5727 1.2685 0.1041 H 0 0 0 0 0 0 4.2666 0.9767 -1.6450 H 0 0 0 0 0 0 4.0431 2.6039 -0.9600 H 0 0 0 0 0 0 -2.4191 1.7877 1.4270 H 0 0 0 0 0 0 -3.2997 3.0409 0.5561 H 0 0 0 0 0 0 -2.9404 1.5341 -0.2532 H 0 0 0 0 0 0 -0.2700 3.5061 2.0545 H 0 0 0 0 0 0 0.4207 4.6077 0.9065 H 0 0 0 0 0 0 -2.4018 4.8034 2.0232 H 0 0 0 0 0 0 -1.0236 5.7158 2.5447 H 0 0 0 0 0 0 -3.5557 7.0083 1.2122 H 0 0 0 0 0 0 -2.3270 7.8371 2.0050 H 0 0 0 0 0 0 -1.0508 -1.1852 0.2428 H 0 0 0 0 0 0 -2.0128 5.5437 -1.5493 O 0 5 0 0 0 0 -2.6429 7.4445 1.1344 N 0 3 0 0 0 0 -2.7157 8.1452 0.4111 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 19 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 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 37 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 35 1 0 0 0 33 37 1 0 0 0 34 37 1 0 0 0 37 38 1 0 0 0 M CHG 3 11 1 36 -1 37 1 M END > ZINC04046404 > 11_S_4_13_12 > 15_S_37_17_14_16 > -115.305 > 0.000122442 > 1 > 11_S_4_13_12 > 15_S_37_17_14_16 > 11_S_4_13_12 > 15_S_37_17_14_16 > ZINC04046404-1604 $$$$ ZINC04065159 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.9311 1.2829 -4.9114 C 0 0 0 0 0 0 -0.7778 2.0542 -3.5904 C 0 0 0 0 0 0 -0.4267 1.1521 -2.4049 C 0 0 0 0 0 0 -0.6873 -0.0498 -2.4344 O 0 0 0 0 0 0 0.1625 1.7484 -1.3650 N 0 0 0 0 0 0 0.5535 1.1057 -0.1195 C 0 0 0 0 0 0 -0.5489 1.2536 0.9386 C 0 0 0 0 0 0 -0.0419 0.9526 2.3153 C 0 0 0 0 0 0 -0.2729 -0.2274 3.1098 C 0 0 0 0 0 0 -0.9859 -1.4341 2.9178 C 0 0 0 0 0 0 -1.0376 -2.4396 3.9063 C 0 0 0 0 0 0 -0.3544 -2.2394 5.1327 C 0 0 0 0 0 0 0.3660 -1.0516 5.3566 C 0 0 0 0 0 0 0.4015 -0.0667 4.3557 C 0 0 0 0 0 0 1.0048 1.1641 4.2807 N 0 0 0 0 0 0 1.5873 1.7029 4.9129 H 0 0 0 0 0 0 0.7538 1.7769 3.0763 C 0 0 0 0 0 0 1.3802 3.1037 2.9148 C 0 0 0 0 0 0 1.2295 3.7272 1.8424 O 0 0 0 0 0 0 -1.7650 -3.5694 3.6025 O 0 0 0 0 0 0 -1.8249 -4.6069 4.5689 C 0 0 0 0 0 0 -0.0201 0.7340 -5.1524 H 0 0 0 0 0 0 -1.7471 0.5615 -4.8521 H 0 0 0 0 0 0 -1.1438 1.9611 -5.7371 H 0 0 0 0 0 0 -1.7042 2.5791 -3.3569 H 0 0 0 0 0 0 -0.0023 2.8126 -3.7021 H 0 0 0 0 0 0 0.3335 2.7431 -1.3959 H 0 0 0 0 0 0 0.8146 0.0564 -0.2664 H 0 0 0 0 0 0 1.4612 1.6062 0.2207 H 0 0 0 0 0 0 -0.9314 2.2753 0.9243 H 0 0 0 0 0 0 -1.3925 0.6110 0.6873 H 0 0 0 0 0 0 -1.5018 -1.5838 1.9827 H 0 0 0 0 0 0 -0.3669 -2.9805 5.9162 H 0 0 0 0 0 0 0.8899 -0.8899 6.2850 H 0 0 0 0 0 0 -0.8327 -5.0022 4.7903 H 0 0 0 0 0 0 -2.2937 -4.2640 5.4921 H 0 0 0 0 0 0 -2.4270 -5.4270 4.1782 H 0 0 0 0 0 0 2.0533 3.5323 3.8821 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 17 2 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 32 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC04065159 > -46.0891 > 8.83198e-05 > 1 > ZINC04065159-1605 $$$$ ZINC04077421 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.2990 -0.5788 2.6945 C 0 0 0 0 0 0 0.4484 -0.8164 1.3681 C 0 0 0 0 0 0 -0.1316 -0.0874 0.1282 C 0 0 1 0 0 0 0.4814 -0.3039 -0.7479 H 0 0 0 0 0 0 -1.5650 -0.4821 -0.2480 C 0 0 0 0 0 0 -2.2971 0.4454 -0.6747 O 0 0 0 0 0 0 0.8055 2.2026 -0.2425 C 0 0 0 0 0 0 0.5087 3.6761 0.0245 C 0 0 0 0 0 0 0.2677 4.1128 1.3495 C 0 0 0 0 0 0 -0.0061 5.4677 1.6104 C 0 0 0 0 0 0 -0.0431 6.3945 0.5542 C 0 0 0 0 0 0 0.1972 5.9753 -0.7724 C 0 0 0 0 0 0 0.4772 4.6140 -1.0388 C 0 0 0 0 0 0 0.7330 4.1843 -2.3247 O 0 0 0 0 0 0 0.7423 5.0113 -3.4142 C 0 0 0 0 0 0 1.0026 4.5925 -4.5377 O 0 0 0 0 0 0 0.4319 6.4330 -3.1529 C 0 0 0 0 0 0 0.1746 6.9009 -1.9172 C 0 0 0 0 0 0 -0.1441 8.3674 -1.6741 C 0 0 0 0 0 0 0.2798 3.2180 2.3834 O 0 0 0 0 0 0 -1.3435 -0.8877 2.6198 H 0 0 0 0 0 0 0.1489 -1.1691 3.4945 H 0 0 0 0 0 0 -0.2752 0.4643 3.0065 H 0 0 0 0 0 0 0.4580 -1.8895 1.1656 H 0 0 0 0 0 0 1.4948 -0.5389 1.4945 H 0 0 0 0 0 0 1.7643 1.9513 0.2114 H 0 0 0 0 0 0 0.8844 1.9831 -1.3071 H 0 0 0 0 0 0 -0.1983 5.8130 2.6166 H 0 0 0 0 0 0 -0.2596 7.4285 0.7781 H 0 0 0 0 0 0 0.4196 7.0933 -4.0075 H 0 0 0 0 0 0 0.5890 8.8148 -1.0021 H 0 0 0 0 0 0 -0.1311 8.9367 -2.6043 H 0 0 0 0 0 0 -1.1357 8.4768 -1.2334 H 0 0 0 0 0 0 0.1749 3.6262 3.2356 H 0 0 0 0 0 0 -1.9044 -1.6661 -0.0943 O 0 5 0 0 0 0 -0.2415 1.3542 0.3369 N 0 3 0 0 0 0 -0.4145 1.5664 1.3068 H 0 0 0 0 0 0 -1.1445 1.4385 -0.1590 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 5 1 0 0 0 3 36 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 36 1 0 0 0 8 13 2 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 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 18 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 17 1 0 0 0 17 18 2 0 0 0 17 30 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 20 34 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC04077421 > 3_S_36_5_2_4 > -101.33 > 5.86583e-05 > 1 > 3_S_36_5_2_4 > 3_S_36_5_2_4 > ZINC04077421-1606 $$$$ ZINC04084659 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.8432 0.6302 3.2347 C 0 0 0 0 0 0 -2.9026 0.5838 1.7092 C 0 0 0 0 0 0 -3.7767 -0.4420 1.1092 C 0 0 0 0 0 0 -4.5593 -1.3406 1.8730 C 0 0 0 0 0 0 -5.3794 -2.2934 1.2386 C 0 0 0 0 0 0 -5.4259 -2.3555 -0.1665 C 0 0 0 0 0 0 -4.6518 -1.4642 -0.9314 C 0 0 0 0 0 0 -3.8293 -0.5092 -0.3001 C 0 0 0 0 0 0 -3.0866 0.3384 -1.0869 O 0 0 0 0 0 0 -2.2529 1.2902 -0.5839 C 0 0 0 0 0 0 -1.5604 1.9796 -1.3338 O 0 0 0 0 0 0 -2.2050 1.4255 0.9049 C 0 0 0 0 0 0 -1.2928 2.5460 1.4040 C 0 0 0 0 0 0 0.1535 2.1275 1.6353 C 0 0 0 0 0 0 0.5738 1.9564 2.7763 O 0 0 0 0 0 0 0.9114 1.9555 0.5469 N 0 0 0 0 0 0 2.3085 1.5476 0.5874 C 0 0 0 0 0 0 2.8756 1.3774 -0.8294 C 0 0 0 0 0 0 4.3479 0.9458 -0.8216 C 0 0 0 0 0 0 4.7988 0.8093 -2.1528 O 0 0 0 0 0 0 -6.2159 -3.2730 -0.7939 O 0 0 0 0 0 0 -3.8240 0.8672 3.6475 H 0 0 0 0 0 0 -2.5280 -0.3379 3.6249 H 0 0 0 0 0 0 -2.1372 1.3571 3.6300 H 0 0 0 0 0 0 -4.5454 -1.3141 2.9519 H 0 0 0 0 0 0 -5.9679 -2.9696 1.8413 H 0 0 0 0 0 0 -4.6873 -1.5128 -2.0101 H 0 0 0 0 0 0 -1.6868 2.9736 2.3241 H 0 0 0 0 0 0 -1.3055 3.3886 0.7112 H 0 0 0 0 0 0 0.4806 2.1064 -0.3575 H 0 0 0 0 0 0 2.8825 2.2952 1.1378 H 0 0 0 0 0 0 2.3929 0.6109 1.1416 H 0 0 0 0 0 0 2.2863 0.6375 -1.3735 H 0 0 0 0 0 0 2.7785 2.3152 -1.3785 H 0 0 0 0 0 0 4.9622 1.6846 -0.3045 H 0 0 0 0 0 0 4.4671 -0.0047 -0.2991 H 0 0 0 0 0 0 5.7074 0.5446 -2.1485 H 0 0 0 0 0 0 -6.6992 -3.8359 -0.2088 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 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 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 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 2 0 0 0 14 16 1 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 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 21 38 1 0 0 0 M END > ZINC04084659 > -15.2677 > 8.85492e-05 > 1 > ZINC04084659-1607 $$$$ ZINC04087529 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5770 9.8905 -1.0886 C 0 0 0 0 0 0 2.1022 9.5125 -1.2482 C 0 0 0 0 0 0 1.9316 8.1495 -0.8979 O 0 0 0 0 0 0 0.7188 7.5853 -0.9593 C 0 0 0 0 0 0 -0.3038 8.1825 -1.3152 O 0 0 0 0 0 0 0.7106 6.1750 -0.5717 C 0 0 0 0 0 0 -0.4064 5.4186 -0.3126 C 0 0 0 0 0 0 0.1142 4.1508 -0.0527 N 0 0 0 0 0 0 1.4653 4.1566 -0.1508 N 0 0 0 0 0 0 1.8310 5.3564 -0.4604 N 0 0 0 0 0 0 -0.5658 2.9414 0.2420 C 0 0 0 0 0 0 -0.0666 1.9043 1.0937 C 0 0 0 0 0 0 -0.9304 0.9277 1.1621 N 0 0 0 0 0 0 -1.9969 1.3313 0.3434 O 0 0 0 0 0 0 -1.7438 2.5936 -0.2169 N 0 0 0 0 0 0 1.1339 1.8596 1.8154 N 0 0 0 0 0 0 -1.8622 5.8078 -0.2628 C 0 0 0 0 0 0 -2.3003 5.2562 -2.6710 C 0 0 0 0 0 0 -3.3565 5.6918 -3.6826 C 0 0 0 0 0 0 -4.4812 6.2245 -2.7975 C 0 0 0 0 0 0 -3.7721 6.7804 -1.5537 C 0 0 0 0 0 0 3.7418 10.9356 -1.3517 H 0 0 0 0 0 0 3.9109 9.7499 -0.0601 H 0 0 0 0 0 0 4.2118 9.2813 -1.7327 H 0 0 0 0 0 0 1.7831 9.6749 -2.2788 H 0 0 0 0 0 0 1.4823 10.1420 -0.6079 H 0 0 0 0 0 0 1.3755 1.0230 2.3292 H 0 0 0 0 0 0 1.8673 2.5448 1.6996 H 0 0 0 0 0 0 -2.4865 5.0087 0.1344 H 0 0 0 0 0 0 -1.9740 6.6333 0.4428 H 0 0 0 0 0 0 -1.2999 5.2064 -3.1046 H 0 0 0 0 0 0 -2.5513 4.2633 -2.2936 H 0 0 0 0 0 0 -3.6796 4.8789 -4.3357 H 0 0 0 0 0 0 -2.9666 6.4905 -4.3166 H 0 0 0 0 0 0 -5.1418 5.4038 -2.5106 H 0 0 0 0 0 0 -5.0950 6.9719 -3.3037 H 0 0 0 0 0 0 -4.3107 6.4925 -0.6485 H 0 0 0 0 0 0 -3.7355 7.8710 -1.5782 H 0 0 0 0 0 0 -2.3859 6.2516 -1.5789 N 0 3 0 0 0 0 -1.8045 7.0390 -1.8534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04087529 > 53.0564 > 4.35396e-05 > 1 > ZINC04087529-1608 $$$$ ZINC04087531 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.5901 -3.3376 -3.8907 C 0 0 0 0 0 0 0.7901 -2.8712 -2.4385 C 0 0 0 0 0 0 0.8594 -5.0431 -1.2453 C 0 0 0 0 0 0 -0.0592 -6.2015 -0.8232 C 0 0 0 0 0 0 -0.1919 -3.0899 -0.1559 C 0 0 0 0 0 0 -1.1340 -1.9168 -0.2713 C 0 0 0 0 0 0 -0.9123 -0.5608 -0.2168 C 0 0 0 0 0 0 -2.1409 0.0855 -0.3446 N 0 0 0 0 0 0 -3.0854 -0.7859 -0.4706 N 0 0 0 0 0 0 -2.5153 -2.0124 -0.4316 N 0 0 0 0 0 0 -3.3096 -3.1757 -0.5889 C 0 0 0 0 0 0 -4.6821 -3.3061 -0.2018 C 0 0 0 0 0 0 -5.1102 -4.5075 -0.4829 N 0 0 0 0 0 0 -4.0093 -5.1601 -1.0598 O 0 0 0 0 0 0 -2.8969 -4.3056 -1.1126 N 0 0 0 0 0 0 -5.5174 -2.3662 0.4155 N 0 0 0 0 0 0 0.3846 0.1073 -0.0878 C 0 0 0 0 0 0 1.4623 -0.4787 -0.2169 O 0 0 0 0 0 0 0.2804 1.4180 0.1754 O 0 0 0 0 0 0 1.4482 2.2072 0.3265 C 0 0 0 0 0 0 1.0420 3.6541 0.6178 C 0 0 0 0 0 0 1.0342 -2.6197 -4.5825 H 0 0 0 0 0 0 1.0573 -4.3000 -4.0990 H 0 0 0 0 0 0 -0.4675 -3.4140 -4.1474 H 0 0 0 0 0 0 0.3831 -1.8623 -2.3833 H 0 0 0 0 0 0 1.8522 -2.7766 -2.2030 H 0 0 0 0 0 0 1.3585 -5.3481 -2.1651 H 0 0 0 0 0 0 1.6582 -4.9037 -0.5140 H 0 0 0 0 0 0 0.5131 -7.1262 -0.7313 H 0 0 0 0 0 0 -0.5392 -6.0330 0.1409 H 0 0 0 0 0 0 -0.8422 -6.3852 -1.5606 H 0 0 0 0 0 0 0.7388 -2.7930 0.3281 H 0 0 0 0 0 0 -0.6359 -3.8094 0.5324 H 0 0 0 0 0 0 -5.2417 -1.4079 0.5801 H 0 0 0 0 0 0 -6.4866 -2.5934 0.5930 H 0 0 0 0 0 0 2.0580 1.8169 1.1427 H 0 0 0 0 0 0 2.0482 2.1620 -0.5837 H 0 0 0 0 0 0 1.9207 4.2879 0.7390 H 0 0 0 0 0 0 0.4436 4.0664 -0.1951 H 0 0 0 0 0 0 0.4542 3.7213 1.5337 H 0 0 0 0 0 0 0.1198 -3.7648 -1.4502 N 0 3 0 0 0 0 -0.7739 -4.0151 -1.8547 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 25 1 0 0 0 2 26 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 41 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 41 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04087531 > 40.4828 > 8.96614e-05 > 1 > ZINC04087531-1609 $$$$ ZINC04087533 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.6516 7.9388 4.6369 C 0 0 0 0 0 0 -5.0542 7.1217 3.4886 C 0 0 0 0 0 0 -3.6784 6.8963 3.7457 O 0 0 0 0 0 0 -2.9367 6.1982 2.8767 C 0 0 0 0 0 0 -3.3751 5.7119 1.8277 O 0 0 0 0 0 0 -1.5411 6.0490 3.2874 C 0 0 0 0 0 0 -0.5163 5.5917 2.4955 C 0 0 0 0 0 0 0.5797 5.5793 3.3583 N 0 0 0 0 0 0 0.2235 6.0071 4.5933 N 0 0 0 0 0 0 -1.0373 6.2881 4.5628 N 0 0 0 0 0 0 1.9135 5.1629 3.1131 C 0 0 0 0 0 0 3.0770 5.7276 3.7276 C 0 0 0 0 0 0 4.1501 5.1274 3.2885 N 0 0 0 0 0 0 3.6793 4.1609 2.3859 O 0 0 0 0 0 0 2.2790 4.2066 2.2939 N 0 0 0 0 0 0 3.1634 6.7839 4.6445 N 0 0 0 0 0 0 -0.5016 5.2166 1.0345 C 0 0 0 0 0 0 -1.0126 2.8282 1.5204 C 0 0 0 0 0 0 -1.6680 1.5158 1.0476 C 0 0 0 0 0 0 -0.8332 0.7807 -0.0151 C 0 0 0 0 0 0 -0.8424 1.4412 -1.4001 C 0 0 0 0 0 0 -0.4393 2.9249 -1.3985 C 0 0 0 0 0 0 -1.5090 3.8305 -0.7565 C 0 0 0 0 0 0 -6.7119 8.1291 4.4690 H 0 0 0 0 0 0 -5.5545 7.4128 5.5871 H 0 0 0 0 0 0 -5.1523 8.9032 4.7360 H 0 0 0 0 0 0 -5.1739 7.6569 2.5454 H 0 0 0 0 0 0 -5.5767 6.1684 3.3955 H 0 0 0 0 0 0 2.3515 7.1949 5.0834 H 0 0 0 0 0 0 4.0617 7.0300 5.0378 H 0 0 0 0 0 0 0.5094 5.0509 0.6656 H 0 0 0 0 0 0 -0.8670 6.0770 0.4710 H 0 0 0 0 0 0 0.0695 2.6959 1.5634 H 0 0 0 0 0 0 -1.3285 3.0154 2.5481 H 0 0 0 0 0 0 -2.6982 1.6631 0.7202 H 0 0 0 0 0 0 -1.7358 0.8512 1.9112 H 0 0 0 0 0 0 -1.2132 -0.2375 -0.1202 H 0 0 0 0 0 0 0.1955 0.6672 0.3322 H 0 0 0 0 0 0 -0.1582 0.8893 -2.0478 H 0 0 0 0 0 0 -1.8267 1.3235 -1.8573 H 0 0 0 0 0 0 0.5449 3.0685 -0.9497 H 0 0 0 0 0 0 -0.3273 3.2259 -2.4419 H 0 0 0 0 0 0 -1.5124 4.7977 -1.2624 H 0 0 0 0 0 0 -2.5021 3.4213 -0.9493 H 0 0 0 0 0 0 -1.3513 4.0364 0.7116 N 0 3 0 0 0 0 -2.2793 4.3204 1.0143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 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 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04087533 > 50.1648 > 5.19051e-05 > 1 > ZINC04087533-1610 $$$$ ZINC04087684 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.6296 5.2784 -4.4206 C 0 0 0 0 0 0 5.3303 4.5231 -4.1292 C 0 0 0 0 0 0 5.6285 3.3572 -3.3799 O 0 0 0 0 0 0 4.6425 2.5302 -3.0035 C 0 0 0 0 0 0 3.4533 2.7225 -3.2672 O 0 0 0 0 0 0 5.1177 1.3766 -2.2371 C 0 0 0 0 0 0 4.3867 0.2644 -1.8935 C 0 0 0 0 0 0 5.2819 -0.4928 -1.1398 N 0 0 0 0 0 0 6.4795 0.1293 -1.0417 N 0 0 0 0 0 0 6.3925 1.2436 -1.6887 N 0 0 0 0 0 0 5.0592 -1.7295 -0.4825 C 0 0 0 0 0 0 6.0595 -2.7135 -0.1962 C 0 0 0 0 0 0 5.5176 -3.7329 0.4145 N 0 0 0 0 0 0 4.1569 -3.4073 0.5284 O 0 0 0 0 0 0 3.8970 -2.1511 -0.0414 N 0 0 0 0 0 0 7.4260 -2.6979 -0.5041 N 0 0 0 0 0 0 2.9721 -0.1469 -2.2185 C 0 0 0 0 0 0 1.9691 1.4309 -0.5835 C 0 0 0 0 0 0 1.0961 1.5626 0.6735 C 0 0 0 0 0 0 -0.3232 1.0608 0.4022 C 0 0 0 0 0 0 -0.2704 -0.3742 -0.1306 C 0 0 0 0 0 0 0.6308 -0.4967 -1.3795 C 0 0 2 0 0 0 0.1959 0.1169 -2.1718 H 0 0 0 0 0 0 0.6179 -1.9638 -1.8589 C 0 0 0 0 0 0 7.3229 4.6626 -4.9942 H 0 0 0 0 0 0 6.4329 6.1828 -4.9968 H 0 0 0 0 0 0 7.1290 5.5738 -3.4974 H 0 0 0 0 0 0 4.8377 4.2492 -5.0634 H 0 0 0 0 0 0 4.6438 5.1599 -3.5692 H 0 0 0 0 0 0 7.8899 -1.9001 -0.9159 H 0 0 0 0 0 0 8.0196 -3.4588 -0.2021 H 0 0 0 0 0 0 3.0097 -1.1912 -2.5249 H 0 0 0 0 0 0 2.6018 0.3859 -3.0947 H 0 0 0 0 0 0 2.9695 1.7835 -0.3313 H 0 0 0 0 0 0 1.5944 2.0933 -1.3665 H 0 0 0 0 0 0 1.0630 2.6051 0.9961 H 0 0 0 0 0 0 1.5376 1.0042 1.5012 H 0 0 0 0 0 0 -0.8206 1.7115 -0.3196 H 0 0 0 0 0 0 -0.9202 1.1034 1.3152 H 0 0 0 0 0 0 0.0824 -1.0427 0.6573 H 0 0 0 0 0 0 -1.2852 -0.7012 -0.3667 H 0 0 0 0 0 0 -0.4053 -2.3379 -1.9274 H 0 0 0 0 0 0 1.0408 -2.0867 -2.8560 H 0 0 0 0 0 0 1.1520 -2.6245 -1.1741 H 0 0 0 0 0 0 2.0075 0.0263 -1.0910 N 0 3 1 0 0 0 2.3632 -0.5434 -0.3338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 45 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04087684 > 22_S_45_21_24_23 > 45_R_22_17_18_46 > 48.6458 > 8.57731e-05 > 1 > 22_S_45_21_24_23 > 45_R_22_17_18_46 > 22_S_45_21_24_23 > 45_R_22_17_18_46 > ZINC04087684-1611 $$$$ ZINC04087697 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -4.0287 2.6751 -0.0313 C 0 0 0 0 0 0 -2.9412 1.5982 0.0036 C 0 0 0 0 0 0 -3.2316 0.6127 -0.9731 O 0 0 0 0 0 0 -2.4126 -0.4376 -1.1319 C 0 0 0 0 0 0 -1.3890 -0.6074 -0.4661 O 0 0 0 0 0 0 -2.8537 -1.3580 -2.1829 C 0 0 0 0 0 0 -2.3363 -2.6023 -2.4601 C 0 0 0 0 0 0 -3.0821 -3.0255 -3.5604 N 0 0 0 0 0 0 -3.9832 -2.0846 -3.9250 N 0 0 0 0 0 0 -3.8560 -1.0888 -3.1138 N 0 0 0 0 0 0 -2.9716 -4.2322 -4.2979 C 0 0 0 0 0 0 -4.0286 -4.8604 -5.0330 C 0 0 0 0 0 0 -3.5905 -5.9562 -5.5923 N 0 0 0 0 0 0 -2.2395 -6.0394 -5.2208 O 0 0 0 0 0 0 -1.8795 -4.9514 -4.4105 N 0 0 0 0 0 0 -5.3647 -4.4633 -5.1722 N 0 0 0 0 0 0 -1.2662 -3.4150 -1.7762 C 0 0 0 0 0 0 0.8158 -2.2975 -2.6546 C 0 0 0 0 0 0 2.3416 -2.4296 -2.8590 C 0 0 0 0 0 0 0.3094 -1.4459 -3.8411 C 0 0 0 0 0 0 0.7245 -4.8355 -2.0576 C 0 0 0 0 0 0 1.7310 -5.4336 -3.0618 C 0 0 0 0 0 0 1.2479 -4.7774 -0.6050 C 0 0 0 0 0 0 -3.8328 3.4498 0.7104 H 0 0 0 0 0 0 -4.0765 3.1548 -1.0093 H 0 0 0 0 0 0 -5.0101 2.2506 0.1819 H 0 0 0 0 0 0 -2.8980 1.1402 0.9929 H 0 0 0 0 0 0 -1.9655 2.0437 -0.1960 H 0 0 0 0 0 0 -5.7215 -3.5900 -4.8096 H 0 0 0 0 0 0 -5.9910 -4.9970 -5.7600 H 0 0 0 0 0 0 -1.0543 -3.0207 -0.7831 H 0 0 0 0 0 0 -1.7128 -4.3893 -1.5733 H 0 0 0 0 0 0 0.6847 -1.7273 -1.7332 H 0 0 0 0 0 0 2.5895 -2.9143 -3.8039 H 0 0 0 0 0 0 2.8027 -1.4412 -2.8991 H 0 0 0 0 0 0 2.8577 -2.9447 -2.0534 H 0 0 0 0 0 0 -0.7068 -1.0816 -3.7277 H 0 0 0 0 0 0 0.9183 -0.5484 -3.9641 H 0 0 0 0 0 0 0.3613 -1.9936 -4.7832 H 0 0 0 0 0 0 -0.0465 -5.6085 -2.0472 H 0 0 0 0 0 0 2.7301 -5.0084 -2.9880 H 0 0 0 0 0 0 1.8595 -6.5009 -2.8722 H 0 0 0 0 0 0 1.3885 -5.3392 -4.0933 H 0 0 0 0 0 0 1.9815 -3.9938 -0.4298 H 0 0 0 0 0 0 0.4420 -4.6264 0.1136 H 0 0 0 0 0 0 1.7251 -5.7208 -0.3340 H 0 0 0 0 0 0 0.0268 -3.5829 -2.5234 N 0 3 0 0 0 0 -0.2494 -3.8228 -3.4671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 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 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 18 47 1 0 0 0 19 34 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 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 40 1 0 0 0 21 47 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 47 48 1 0 0 0 M CHG 1 47 1 M END > ZINC04087697 > 58.3659 > 5.77979e-05 > 1 > ZINC04087697-1612 $$$$ ZINC04093567 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.3328 7.3489 1.0933 C 0 0 0 0 0 0 2.7593 5.9745 1.4477 C 0 0 0 0 0 0 2.6178 5.2094 0.2634 O 0 0 0 0 0 0 2.1296 3.9659 0.3453 C 0 0 0 0 0 0 1.7787 3.4003 1.3836 O 0 0 0 0 0 0 2.0419 3.2814 -1.0165 C 0 0 0 0 0 0 1.5059 1.9393 -0.8579 N 0 0 0 0 0 0 1.3064 1.0835 -1.8616 C 0 0 0 0 0 0 1.5678 1.3738 -3.0259 O 0 0 0 0 0 0 0.7353 -0.2918 -1.5292 C 0 0 0 0 0 0 0.4009 -0.5691 0.2417 S 0 0 0 0 0 0 -0.2352 -2.2303 0.2261 C 0 0 0 0 0 0 -0.3209 -2.8472 -0.9496 N 0 0 0 0 0 0 -0.8021 -4.0905 -0.9213 C 0 0 0 0 0 0 -1.1957 -4.7174 0.2654 C 0 0 0 0 0 0 -1.0527 -3.9551 1.4297 C 0 0 0 0 0 0 -0.5733 -2.7117 1.4163 N 0 0 0 0 0 0 -1.3918 -4.4374 2.6257 N 0 0 0 0 0 0 -0.8883 -4.7096 -2.0993 N 0 0 0 0 0 0 4.3097 7.2554 0.6184 H 0 0 0 0 0 0 2.6747 7.8834 0.4080 H 0 0 0 0 0 0 3.4528 7.9608 1.9874 H 0 0 0 0 0 0 1.7896 6.0854 1.9357 H 0 0 0 0 0 0 3.4208 5.4589 2.1456 H 0 0 0 0 0 0 3.0331 3.2352 -1.4684 H 0 0 0 0 0 0 1.3996 3.8626 -1.6786 H 0 0 0 0 0 0 1.2739 1.6514 0.0860 H 0 0 0 0 0 0 -0.1892 -0.4233 -2.0918 H 0 0 0 0 0 0 1.4368 -1.0479 -1.8825 H 0 0 0 0 0 0 -1.5843 -5.7233 0.2824 H 0 0 0 0 0 0 -1.2735 -3.8560 3.4416 H 0 0 0 0 0 0 -1.7645 -5.3631 2.7584 H 0 0 0 0 0 0 -1.2368 -5.6493 -2.1969 H 0 0 0 0 0 0 -0.5962 -4.2295 -2.9367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04093567 > -187.063 > 0.000156494 > 1 > ZINC04093567-1613 $$$$ ZINC04095252 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.7489 5.8993 -0.0941 C 0 0 0 0 0 0 -3.4634 4.6223 -0.0713 N 0 0 0 0 0 0 -2.7262 3.4086 -0.0168 C 0 0 0 0 0 0 -3.4040 2.2341 0.0011 C 0 0 0 0 0 0 -4.8655 2.1789 -0.0161 C 0 0 0 0 0 0 -5.5021 1.1282 0.0315 O 0 0 0 0 0 0 -5.4496 3.3899 -0.0760 N 0 0 0 0 0 0 -6.4547 3.4076 -0.0944 H 0 0 0 0 0 0 -4.8319 4.5998 -0.1059 C 0 0 0 0 0 0 -5.5113 5.6232 -0.1603 O 0 0 0 0 0 0 -2.4609 1.2068 0.0316 N 0 0 0 0 0 0 -1.2775 1.8618 0.0867 C 0 0 0 0 0 0 -1.3549 3.1911 0.0308 N 0 0 0 0 0 0 -0.0975 1.1572 0.2099 N 0 0 0 0 0 0 1.2767 1.6003 0.3067 C 0 0 0 0 0 0 2.2511 0.4800 0.0213 C 0 0 0 0 0 0 3.1518 0.5008 -0.9719 C 0 0 0 0 0 0 -2.6800 -0.2376 -0.0190 C 0 0 0 0 0 0 -2.4972 -0.9260 1.3438 C 0 0 1 0 0 0 -2.9896 -0.3472 2.1281 H 0 0 0 0 0 0 -3.0300 -2.3662 1.3724 C 0 0 0 0 0 0 -2.5822 -2.9781 2.5739 O 0 0 0 0 0 0 -1.1270 -1.0550 1.6558 O 0 0 0 0 0 0 -2.9835 6.4505 -1.0054 H 0 0 0 0 0 0 -3.0397 6.5139 0.7587 H 0 0 0 0 0 0 -1.6669 5.7716 -0.0547 H 0 0 0 0 0 0 -0.2668 0.2220 0.5893 H 0 0 0 0 0 0 1.4346 2.4259 -0.3891 H 0 0 0 0 0 0 1.4553 1.9886 1.3100 H 0 0 0 0 0 0 2.2028 -0.3788 0.6762 H 0 0 0 0 0 0 3.2250 1.3450 -1.6422 H 0 0 0 0 0 0 3.8274 -0.3269 -1.1294 H 0 0 0 0 0 0 -3.6763 -0.4370 -0.4072 H 0 0 0 0 0 0 -1.9976 -0.6644 -0.7556 H 0 0 0 0 0 0 -4.1206 -2.3734 1.3262 H 0 0 0 0 0 0 -2.6621 -2.9372 0.5177 H 0 0 0 0 0 0 -2.9626 -3.8436 2.6354 H 0 0 0 0 0 0 -1.1291 -1.7537 2.3104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04095252 > 19_S_23_21_18_20 > -58.0316 > 7.21697e-05 > 1 > 19_S_23_21_18_20 > 19_S_23_21_18_20 > ZINC04095252-1614 $$$$ ZINC04095252 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.6393 5.8568 0.0088 C 0 0 0 0 0 0 -3.3790 4.5906 -0.0140 N 0 0 0 0 0 0 -2.6939 3.3464 -0.0127 C 0 0 0 0 0 0 -3.3707 2.1785 -0.0359 C 0 0 0 0 0 0 -4.8625 2.1888 -0.0471 C 0 0 0 0 0 0 -5.5257 1.1573 -0.0499 O 0 0 0 0 0 0 -5.4003 3.4219 -0.0483 N 0 0 0 0 0 0 -6.4073 3.4717 -0.0569 H 0 0 0 0 0 0 -4.7470 4.6093 -0.0329 C 0 0 0 0 0 0 -5.3823 5.6554 -0.0356 O 0 0 0 0 0 0 -2.4645 1.1497 -0.0304 N 0 0 0 0 0 0 -1.2367 1.7069 0.0323 C 0 0 0 0 0 0 -0.0892 1.0382 0.1062 N 0 0 0 0 0 0 1.2427 1.6104 0.1947 C 0 0 0 0 0 0 2.3087 0.5666 -0.0431 C 0 0 0 0 0 0 3.1792 0.5981 -1.0625 C 0 0 0 0 0 0 -2.7136 -0.3076 -0.0677 C 0 0 0 0 0 0 -2.8055 -0.9220 1.3392 C 0 0 1 0 0 0 -3.6473 -0.4888 1.8831 H 0 0 0 0 0 0 -2.9324 -2.4536 1.3541 C 0 0 0 0 0 0 -2.7276 -2.8808 2.6923 O 0 0 0 0 0 0 -1.6257 -0.6441 2.0557 O 0 0 0 0 0 0 -2.8975 6.4674 -0.8591 H 0 0 0 0 0 0 -2.8943 6.4322 0.9012 H 0 0 0 0 0 0 -1.5584 5.7224 0.0029 H 0 0 0 0 0 0 -0.1478 0.0738 0.4278 H 0 0 0 0 0 0 1.3582 2.4124 -0.5360 H 0 0 0 0 0 0 1.3942 2.0416 1.1859 H 0 0 0 0 0 0 2.3633 -0.2475 0.6676 H 0 0 0 0 0 0 3.1669 1.3906 -1.7965 H 0 0 0 0 0 0 3.9243 -0.1764 -1.1790 H 0 0 0 0 0 0 -3.6306 -0.4947 -0.6270 H 0 0 0 0 0 0 -1.9136 -0.7785 -0.6419 H 0 0 0 0 0 0 -3.9164 -2.7664 0.9997 H 0 0 0 0 0 0 -2.1858 -2.9205 0.7086 H 0 0 0 0 0 0 -2.8737 -3.8169 2.7448 H 0 0 0 0 0 0 -1.6371 -1.3165 2.7392 H 0 0 0 0 0 0 -1.3585 3.0463 0.0186 N 0 3 0 0 0 0 -0.5810 3.6901 0.0596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 38 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04095252 > 18_S_22_20_17_19 > -40.966 > 0.000101852 > 1 > 18_S_22_20_17_19 > 18_S_22_20_17_19 > ZINC04095252-1615 $$$$ ZINC04095724 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 5.8469 3.7403 2.3955 C 0 0 0 0 0 0 5.8405 4.0294 0.9033 C 0 0 0 0 0 0 4.9956 3.4753 0.0093 C 0 0 0 0 0 0 3.9004 2.4582 0.2693 C 0 0 0 0 0 0 2.5952 2.9570 -0.1318 N 0 0 0 0 0 0 1.4894 2.2297 -0.3841 C 0 0 0 0 0 0 0.2511 2.8863 -0.6060 C 0 0 0 0 0 0 -0.1527 4.1536 -0.6334 N 0 0 0 0 0 0 -1.4695 4.0803 -0.9054 C 0 0 0 0 0 0 -1.9396 2.8260 -1.0411 N 0 0 0 0 0 0 -0.8699 2.0588 -0.8612 C 0 0 0 0 0 0 -0.7712 0.6934 -0.8955 N 0 0 0 0 0 0 0.4648 0.1828 -0.6756 C 0 0 0 0 0 0 1.5931 0.8811 -0.4155 N 0 0 0 0 0 0 -1.9205 -0.1553 -1.1721 C 0 0 0 0 0 0 -2.0594 -0.4424 -2.6777 C 0 0 0 0 0 0 -3.3711 -1.1785 -3.0420 C 0 0 1 0 0 0 -4.2349 -0.6665 -2.6146 H 0 0 0 0 0 0 -3.5640 -1.3730 -4.5272 C 0 0 0 0 0 0 -2.5499 -1.7022 -5.1731 O 0 0 0 0 0 0 6.8969 5.0261 0.4674 C 0 0 0 0 0 0 5.0546 3.0694 2.7180 H 0 0 0 0 0 0 6.7983 3.2926 2.6837 H 0 0 0 0 0 0 5.7309 4.6697 2.9535 H 0 0 0 0 0 0 5.0915 3.7620 -1.0286 H 0 0 0 0 0 0 3.8552 2.1481 1.3108 H 0 0 0 0 0 0 4.1390 1.5630 -0.3071 H 0 0 0 0 0 0 2.4323 3.9522 -0.0439 H 0 0 0 0 0 0 -2.1002 4.9569 -1.0022 H 0 0 0 0 0 0 0.5792 -0.8914 -0.7098 H 0 0 0 0 0 0 -1.8204 -1.0804 -0.6032 H 0 0 0 0 0 0 -2.8197 0.3378 -0.7965 H 0 0 0 0 0 0 -2.0496 0.5061 -3.2190 H 0 0 0 0 0 0 -1.1875 -0.9915 -3.0382 H 0 0 0 0 0 0 -2.6188 -2.9905 -3.2072 H 0 0 0 0 0 0 -3.2599 -2.7184 -1.6706 H 0 0 0 0 0 0 6.7494 5.9807 0.9733 H 0 0 0 0 0 0 7.8920 4.6568 0.7172 H 0 0 0 0 0 0 6.8652 5.2068 -0.6076 H 0 0 0 0 0 0 -4.7482 -1.5425 -4.8702 O 0 5 0 0 0 0 -3.3637 -2.5811 -2.6595 N 0 3 0 0 0 0 -4.2354 -2.9420 -3.0243 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 21 1 0 0 0 3 4 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 14 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 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 17 18 1 0 0 0 17 19 1 0 0 0 17 41 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 35 41 1 0 0 0 36 41 1 0 0 0 41 42 1 0 0 0 M CHG 2 40 -1 41 1 M END > ZINC04095724 > 17_S_41_19_16_18 > -77.4932 > 0.000147962 > 1 > 17_S_41_19_16_18 > 17_S_41_19_16_18 > ZINC04095724-1616 $$$$ ZINC04096330 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.5737 -5.2223 -1.8698 C 0 0 0 0 0 0 1.1865 -4.0306 -2.1897 C 0 0 0 0 0 0 2.5615 -4.2281 -2.3221 N 0 0 0 0 0 0 2.7371 -5.5213 -2.0835 C 0 0 0 0 0 0 1.5956 -6.1576 -1.8097 N 0 0 0 0 0 0 1.5072 -7.1421 -1.6017 H 0 0 0 0 0 0 0.5783 -2.6767 -2.3878 C 0 0 0 0 0 0 0.8479 -1.7488 -1.1944 C 0 0 0 0 0 0 0.2628 -0.4266 -1.4018 N 0 0 0 0 0 0 0.1501 0.4973 -0.4440 C 0 0 0 0 0 0 0.5231 0.3033 0.7141 O 0 0 0 0 0 0 -0.4689 1.8404 -0.8434 C 0 0 0 0 0 0 -1.1551 2.6070 0.3130 C 0 0 0 0 0 0 -0.1947 3.2214 1.3697 C 0 0 1 0 0 0 0.7200 3.5848 0.8987 H 0 0 0 0 0 0 -0.8406 4.3248 2.1748 C 0 0 0 0 0 0 -1.9847 4.0835 2.6097 O 0 0 0 0 0 0 -0.4632 -5.4698 -1.6895 H 0 0 0 0 0 0 3.7032 -6.0054 -2.1087 H 0 0 0 0 0 0 -0.4965 -2.7746 -2.5436 H 0 0 0 0 0 0 0.9792 -2.2310 -3.2989 H 0 0 0 0 0 0 1.9238 -1.6439 -1.0421 H 0 0 0 0 0 0 0.4438 -2.1972 -0.2847 H 0 0 0 0 0 0 -0.0476 -0.1939 -2.3333 H 0 0 0 0 0 0 0.3031 2.4621 -1.2986 H 0 0 0 0 0 0 -1.2112 1.6585 -1.6219 H 0 0 0 0 0 0 -1.7288 3.4203 -0.1361 H 0 0 0 0 0 0 -1.9016 1.9739 0.7960 H 0 0 0 0 0 0 -0.7469 2.2151 2.9657 H 0 0 0 0 0 0 0.4499 1.4213 2.0836 H 0 0 0 0 0 0 -0.0687 5.2185 2.5644 O 0 5 0 0 0 0 0.1217 2.3041 2.4557 N 0 3 0 0 0 0 0.7920 2.7718 3.0459 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 29 32 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC04096330 > 14_S_32_16_13_15 > -118.851 > 5.39928e-05 > 1 > 14_S_32_16_13_15 > 14_S_32_16_13_15 > ZINC04096330-1617 $$$$ ZINC04096330 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.6626 -4.5873 -2.8843 C 0 0 0 0 0 0 1.6752 -3.5951 -1.9274 C 0 0 0 0 0 0 2.4333 -4.1006 -0.8809 N 0 0 0 0 0 0 2.8304 -5.3259 -1.2325 C 0 0 0 0 0 0 2.3959 -5.6847 -2.4326 N 0 0 0 0 0 0 2.6602 -3.6392 -0.0121 H 0 0 0 0 0 0 1.0415 -2.2443 -1.9162 C 0 0 0 0 0 0 -0.2483 -2.2006 -1.0806 C 0 0 0 0 0 0 -0.8773 -0.8846 -1.1220 N 0 0 0 0 0 0 -0.4953 0.1675 -0.3916 C 0 0 0 0 0 0 0.4568 0.1242 0.3901 O 0 0 0 0 0 0 -1.2967 1.4612 -0.5666 C 0 0 0 0 0 0 -1.3550 2.3614 0.6906 C 0 0 0 0 0 0 -0.0313 3.0928 1.0495 C 0 0 1 0 0 0 0.5030 3.3952 0.1474 H 0 0 0 0 0 0 -0.2443 4.2851 1.9518 C 0 0 0 0 0 0 -1.0188 4.1087 2.9135 O 0 0 0 0 0 0 1.1847 -4.5998 -3.8539 H 0 0 0 0 0 0 3.4413 -5.9617 -0.6072 H 0 0 0 0 0 0 0.8234 -1.9452 -2.9425 H 0 0 0 0 0 0 1.7583 -1.5144 -1.5375 H 0 0 0 0 0 0 -0.0417 -2.4833 -0.0465 H 0 0 0 0 0 0 -0.9599 -2.9336 -1.4629 H 0 0 0 0 0 0 -1.6702 -0.7749 -1.7379 H 0 0 0 0 0 0 -0.8849 2.0193 -1.4085 H 0 0 0 0 0 0 -2.3181 1.1998 -0.8471 H 0 0 0 0 0 0 -2.1206 3.1184 0.5087 H 0 0 0 0 0 0 -1.7238 1.7933 1.5466 H 0 0 0 0 0 0 0.3408 2.2764 2.7989 H 0 0 0 0 0 0 0.9964 1.3936 1.5205 H 0 0 0 0 0 0 0.5919 5.1969 1.8258 O 0 5 0 0 0 0 0.8361 2.3103 1.9181 N 0 3 0 0 0 0 1.6767 2.8525 2.0471 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 29 32 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC04096330 > 14_S_32_16_13_15 > -116.779 > 0.000114796 > 1 > 14_S_32_16_13_15 > 14_S_32_16_13_15 > ZINC04096330-1618 $$$$ ZINC04096330 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 0.5636 -4.5053 -2.9521 C 0 0 0 0 0 0 0.3627 -3.4390 -2.1073 C 0 0 0 0 0 0 2.2640 -4.4626 -1.5244 C 0 0 0 0 0 0 1.7349 -5.1110 -2.5681 N 0 0 0 0 0 0 2.1445 -5.9298 -3.0087 H 0 0 0 0 0 0 -0.7435 -2.4200 -2.0543 C 0 0 0 0 0 0 -0.9009 -1.7071 -0.6955 C 0 0 0 0 0 0 0.0088 -0.5775 -0.5416 N 0 0 0 0 0 0 1.1331 -0.5282 0.1740 C 0 0 0 0 0 0 1.6657 -1.5467 0.6164 O 0 0 0 0 0 0 1.7768 0.8470 0.3946 C 0 0 0 0 0 0 1.0317 1.7426 1.4238 C 0 0 0 0 0 0 0.1218 2.8485 0.8132 C 0 0 1 0 0 0 0.7005 3.4977 0.1541 H 0 0 0 0 0 0 -1.0469 2.2397 0.0568 C 0 0 0 0 0 0 -2.0382 1.9014 0.7356 O 0 0 0 0 0 0 -0.0356 -4.8634 -3.7830 H 0 0 0 0 0 0 3.1782 -4.6988 -1.0020 H 0 0 0 0 0 0 -1.6777 -2.9352 -2.2824 H 0 0 0 0 0 0 -0.6032 -1.6889 -2.8524 H 0 0 0 0 0 0 -0.8412 -2.4038 0.1426 H 0 0 0 0 0 0 -1.9015 -1.2732 -0.6477 H 0 0 0 0 0 0 -0.3698 0.3315 -0.8510 H 0 0 0 0 0 0 2.7930 0.6702 0.7496 H 0 0 0 0 0 0 1.8845 1.3565 -0.5644 H 0 0 0 0 0 0 0.4456 1.1133 2.0979 H 0 0 0 0 0 0 1.7821 2.2194 2.0545 H 0 0 0 0 0 0 -1.2647 3.0692 2.1844 H 0 0 0 0 0 0 0.1073 3.9678 2.5619 H 0 0 0 0 0 0 -0.8877 2.0324 -1.1589 O 0 5 0 0 0 0 -0.5252 3.6726 1.8384 N 0 3 0 0 0 0 -0.9730 4.4479 1.3748 H 0 0 0 0 0 0 1.4345 -3.4521 -1.2489 N 0 3 0 0 0 0 1.5736 -2.7654 -0.4904 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 6 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 33 2 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 28 31 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 33 34 1 0 0 0 M CHG 3 30 -1 31 1 33 1 M END > ZINC04096330 > 13_S_31_15_12_14 > -87.9503 > 0.000127212 > 1 > 13_S_31_15_12_14 > 13_S_31_15_12_14 > ZINC04096330-1619 $$$$ ZINC04096596 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -4.5251 0.7178 -1.8028 C 0 0 0 0 0 0 -3.0570 1.1395 -1.9662 C 0 0 0 0 0 0 -2.9548 2.4039 -2.8352 C 0 0 0 0 0 0 -2.3845 1.3175 -0.5865 C 0 0 0 0 0 0 -0.8639 1.5861 -0.6364 C 0 0 1 0 0 0 -0.6320 2.5269 -1.1398 H 0 0 0 0 0 0 -0.2898 1.5832 0.7934 C 0 0 0 0 0 0 -0.2129 0.4382 1.3099 O 0 0 0 0 0 0 -0.1628 0.4434 -1.2193 N 0 0 0 0 0 0 1.0759 0.5804 -1.7073 C 0 0 0 0 0 0 1.3777 1.4110 -2.5586 O 0 0 0 0 0 0 2.1625 -0.2305 -0.9786 C 0 0 1 0 0 0 1.8175 -1.2620 -0.8973 H 0 0 0 0 0 0 3.5397 -0.2204 -1.6861 C 0 0 0 0 0 0 4.6811 -0.8200 -0.8928 C 0 0 0 0 0 0 5.1947 -2.1034 -0.8485 C 0 0 0 0 0 0 6.2397 -2.1456 0.0752 N 0 0 0 0 0 0 6.3582 -0.9003 0.5165 C 0 0 0 0 0 0 5.4592 -0.0707 -0.0190 N 0 0 0 0 0 0 5.4488 0.9340 0.1157 H 0 0 0 0 0 0 -4.9969 0.5468 -2.7709 H 0 0 0 0 0 0 -4.6087 -0.2073 -1.2316 H 0 0 0 0 0 0 -5.1024 1.4826 -1.2821 H 0 0 0 0 0 0 -2.5480 0.3323 -2.4947 H 0 0 0 0 0 0 -1.9171 2.6487 -3.0636 H 0 0 0 0 0 0 -3.4657 2.2684 -3.7888 H 0 0 0 0 0 0 -3.4002 3.2666 -2.3389 H 0 0 0 0 0 0 -2.5741 0.4288 0.0189 H 0 0 0 0 0 0 -2.8670 2.1391 -0.0547 H 0 0 0 0 0 0 -0.2694 -0.2955 -0.5339 H 0 0 0 0 0 0 3.4519 -0.7612 -2.6303 H 0 0 0 0 0 0 3.8207 0.7977 -1.9646 H 0 0 0 0 0 0 4.8911 -2.9912 -1.3883 H 0 0 0 0 0 0 7.1162 -0.5895 1.2232 H 0 0 0 0 0 0 2.3374 1.3169 0.3449 H 0 0 0 0 0 0 1.3658 0.2196 0.8618 H 0 0 0 0 0 0 0.6111 2.4196 0.9957 O 0 5 0 0 0 0 2.2819 0.3039 0.3864 N 0 3 0 0 0 0 3.0156 -0.1042 0.9313 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 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 35 38 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC04096596 > 5_S_9_7_4_6 > 12_R_38_10_14_13 > -107.426 > 5.39878e-05 > 1 > 5_S_9_7_4_6 > 12_R_38_10_14_13 > 5_S_9_7_4_6 > 12_R_38_10_14_13 > ZINC04096596-1620 $$$$ ZINC04096596 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -4.5021 0.6163 -1.8356 C 0 0 0 0 0 0 -3.0480 1.0942 -1.9661 C 0 0 0 0 0 0 -2.9713 2.3435 -2.8593 C 0 0 0 0 0 0 -2.4244 1.3283 -0.5719 C 0 0 0 0 0 0 -0.9150 1.6571 -0.5838 C 0 0 1 0 0 0 -0.7051 2.5959 -1.1005 H 0 0 0 0 0 0 -0.3834 1.7054 0.8614 C 0 0 0 0 0 0 -0.2663 0.5754 1.4026 O 0 0 0 0 0 0 -0.1520 0.5324 -1.1199 N 0 0 0 0 0 0 1.0959 0.7084 -1.5687 C 0 0 0 0 0 0 1.3989 1.5277 -2.4306 O 0 0 0 0 0 0 2.1824 -0.0448 -0.7934 C 0 0 1 0 0 0 1.8572 -1.0804 -0.6837 H 0 0 0 0 0 0 3.5509 -0.0315 -1.5092 C 0 0 0 0 0 0 4.5806 -0.9189 -0.8730 C 0 0 0 0 0 0 5.3767 -1.8894 -1.4407 C 0 0 0 0 0 0 6.1556 -2.3990 -0.4130 N 0 0 0 0 0 0 5.8190 -1.7440 0.6987 C 0 0 0 0 0 0 4.8687 -0.8398 0.4940 N 0 0 0 0 0 0 6.8601 -3.1218 -0.4839 H 0 0 0 0 0 0 -4.9379 0.4060 -2.8128 H 0 0 0 0 0 0 -4.5651 -0.2993 -1.2467 H 0 0 0 0 0 0 -5.1248 1.3675 -1.3485 H 0 0 0 0 0 0 -2.4914 0.2977 -2.4617 H 0 0 0 0 0 0 -1.9379 2.6261 -3.0625 H 0 0 0 0 0 0 -3.4475 2.1675 -3.8241 H 0 0 0 0 0 0 -3.4658 3.1972 -2.3950 H 0 0 0 0 0 0 -2.5959 0.4458 0.0476 H 0 0 0 0 0 0 -2.9546 2.1408 -0.0725 H 0 0 0 0 0 0 -0.2449 -0.1886 -0.4126 H 0 0 0 0 0 0 3.4272 -0.3486 -2.5461 H 0 0 0 0 0 0 3.9474 0.9843 -1.5515 H 0 0 0 0 0 0 5.4511 -2.2372 -2.4618 H 0 0 0 0 0 0 6.2708 -1.9288 1.6642 H 0 0 0 0 0 0 2.3108 1.5603 0.4852 H 0 0 0 0 0 0 1.3612 0.4454 1.0321 H 0 0 0 0 0 0 0.4583 2.5965 1.0789 O 0 5 0 0 0 0 2.2735 0.5488 0.5554 N 0 3 0 0 0 0 3.0285 0.1782 1.1093 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 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 34 1 0 0 0 18 19 2 0 0 0 35 38 1 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 M CHG 2 37 -1 38 1 M END > ZINC04096596 > 5_S_9_7_4_6 > 12_R_38_10_14_13 > -140.521 > 6.14936e-05 > 1 > 5_S_9_7_4_6 > 12_R_38_10_14_13 > 5_S_9_7_4_6 > 12_R_38_10_14_13 > ZINC04096596-1621 $$$$ ZINC04096596 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -4.2385 0.3324 -2.4701 C 0 0 0 0 0 0 -2.9151 1.0632 -2.1975 C 0 0 0 0 0 0 -3.0796 2.5737 -2.4344 C 0 0 0 0 0 0 -2.3996 0.7418 -0.7768 C 0 0 0 0 0 0 -0.9930 1.2927 -0.4550 C 0 0 1 0 0 0 -0.9755 2.3841 -0.4895 H 0 0 0 0 0 0 -0.5310 0.7875 0.9278 C 0 0 0 0 0 0 -0.2256 -0.4270 0.9410 O 0 0 0 0 0 0 0.0047 0.6893 -1.3390 N 0 0 0 0 0 0 1.2247 1.2321 -1.4150 C 0 0 0 0 0 0 1.4841 2.3140 -1.9300 O 0 0 0 0 0 0 2.3015 0.5600 -0.5706 C 0 0 1 0 0 0 1.9201 -0.4023 -0.2316 H 0 0 0 0 0 0 3.6013 0.3126 -1.3713 C 0 0 0 0 0 0 4.5013 -0.7917 -0.8457 C 0 0 0 0 0 0 4.2687 -1.8131 0.0658 C 0 0 0 0 0 0 6.3082 -2.0349 -0.6991 C 0 0 0 0 0 0 5.8005 -0.9653 -1.3134 N 0 0 0 0 0 0 6.2814 -0.4190 -2.0228 H 0 0 0 0 0 0 -4.5909 0.5175 -3.4854 H 0 0 0 0 0 0 -4.1264 -0.7464 -2.3567 H 0 0 0 0 0 0 -5.0216 0.6576 -1.7840 H 0 0 0 0 0 0 -2.1895 0.6904 -2.9215 H 0 0 0 0 0 0 -2.1264 3.0980 -2.3666 H 0 0 0 0 0 0 -3.4811 2.7737 -3.4284 H 0 0 0 0 0 0 -3.7599 3.0198 -1.7081 H 0 0 0 0 0 0 -2.4048 -0.3406 -0.6333 H 0 0 0 0 0 0 -3.1061 1.1331 -0.0426 H 0 0 0 0 0 0 0.0126 -0.2626 -0.9792 H 0 0 0 0 0 0 3.3419 0.0341 -2.3953 H 0 0 0 0 0 0 4.1677 1.2414 -1.4558 H 0 0 0 0 0 0 3.3939 -2.0794 0.6480 H 0 0 0 0 0 0 7.3035 -2.4276 -0.8743 H 0 0 0 0 0 0 2.6233 2.3956 0.2961 H 0 0 0 0 0 0 1.5234 1.4866 1.0424 H 0 0 0 0 0 0 0.1469 1.6222 1.5652 O 0 5 0 0 0 0 2.4770 1.4444 0.6000 N 0 3 0 0 0 0 3.1041 1.1423 1.3198 H 0 0 0 0 0 0 5.4298 -2.5666 0.1484 N 0 3 0 0 0 0 5.5714 -3.3972 0.7167 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 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 32 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 39 2 0 0 0 18 19 1 0 0 0 34 37 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 M CHG 3 36 -1 37 1 39 1 M END > ZINC04096596 > 5_S_9_7_4_6 > 12_R_37_10_14_13 > -89.8797 > 9.94785e-05 > 1 > 5_S_9_7_4_6 > 12_R_37_10_14_13 > 5_S_9_7_4_6 > 12_R_37_10_14_13 > ZINC04096596-1622 $$$$ ZINC04097500 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -4.6770 8.2150 1.6738 C 0 0 0 0 0 0 -5.1625 7.8752 2.8749 C 0 0 0 0 0 0 -6.1739 8.1027 3.9230 C 0 0 0 0 0 0 -5.0337 7.0224 4.0690 C 0 0 1 0 0 0 -4.2686 7.2447 4.8108 H 0 0 0 0 0 0 -5.3441 5.5435 3.9274 C 0 0 0 0 0 0 -4.0803 4.6670 3.8226 C 0 0 1 0 0 0 -3.4189 4.8065 4.6800 H 0 0 0 0 0 0 -4.5000 3.1987 3.6982 C 0 0 0 0 0 0 -5.0559 2.8651 2.6250 O 0 0 0 0 0 0 -3.4145 4.9106 2.5476 N 0 0 0 0 0 0 -2.1163 4.6831 2.3363 C 0 0 0 0 0 0 -1.2728 4.6627 3.2284 O 0 0 0 0 0 0 -1.7093 4.3491 0.9057 C 0 0 0 0 0 0 -1.2929 2.8671 0.7509 C 0 0 0 0 0 0 -2.4631 1.8396 0.6638 C 0 0 1 0 0 0 -3.3152 2.2772 0.1432 H 0 0 0 0 0 0 -2.0613 0.5952 -0.1398 C 0 0 0 0 0 0 -2.1077 -0.5161 0.4370 O 0 0 0 0 0 0 -3.8078 7.7150 1.2720 H 0 0 0 0 0 0 -5.1399 8.9888 1.0806 H 0 0 0 0 0 0 -7.1873 7.7285 3.7923 H 0 0 0 0 0 0 -6.1019 8.9772 4.5661 H 0 0 0 0 0 0 -6.0031 5.3824 3.0719 H 0 0 0 0 0 0 -5.9112 5.2366 4.8071 H 0 0 0 0 0 0 -4.0394 4.7467 1.7722 H 0 0 0 0 0 0 -0.8604 4.9872 0.6588 H 0 0 0 0 0 0 -2.4999 4.6060 0.1998 H 0 0 0 0 0 0 -0.6036 2.5783 1.5459 H 0 0 0 0 0 0 -0.6949 2.8125 -0.1599 H 0 0 0 0 0 0 -3.1471 0.3836 1.8030 H 0 0 0 0 0 0 -2.2233 1.4224 2.6752 H 0 0 0 0 0 0 -3.9382 2.3622 4.4285 O 0 5 0 0 0 0 -1.7341 0.7682 -1.3306 O 0 5 0 0 0 0 -2.9368 1.3599 1.9705 N 0 3 0 0 0 0 -3.7721 1.8614 2.2838 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 4 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 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 11 1 0 0 0 9 10 2 0 0 0 9 33 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 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 35 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 31 35 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 M CHG 3 33 -1 34 -1 35 1 M END > ZINC04097500 > 4_S_2_6_3_5 > 7_S_11_9_6_8 > 16_S_35_18_15_17 > -153.924 > 7.79351e-05 > 1 > 4_S_2_6_3_5 > 7_S_11_9_6_8 > 16_S_35_18_15_17 > 4_S_2_6_3_5 > 7_S_11_9_6_8 > 16_S_35_18_15_17 > ZINC04097500-1623 $$$$ ZINC04105084 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.2897 1.5966 -0.3623 C 0 0 0 0 0 0 0.3879 0.1929 -0.4117 C 0 0 0 0 0 0 1.6181 -0.4548 -0.1811 C 0 0 0 0 0 0 2.7597 0.3326 0.1115 C 0 0 0 0 0 0 2.6630 1.7364 0.1620 C 0 0 0 0 0 0 1.4286 2.3760 -0.0729 C 0 0 0 0 0 0 1.3340 3.8975 -0.0296 C 0 0 0 0 0 0 1.2824 4.4496 1.4005 C 0 0 0 0 0 0 1.7617 5.5441 1.6628 O 0 0 0 0 0 0 0.6971 3.7213 2.3455 N 0 0 0 0 0 0 1.6231 -1.8305 -0.2585 O 0 0 0 0 0 0 2.8663 -2.5044 -0.1477 C 0 0 0 0 0 0 2.5753 -3.9947 -0.3728 C 0 0 1 0 0 0 1.9403 -4.1067 -1.2539 H 0 0 0 0 0 0 3.8477 -4.8480 -0.5169 C 0 0 0 0 0 0 4.5972 -7.0734 0.3034 C 0 0 0 0 0 0 4.1215 -8.4960 0.6480 C 0 0 0 0 0 0 3.5497 -9.2063 -0.5868 C 0 0 0 0 0 0 2.4448 -8.3524 -1.2240 C 0 0 0 0 0 0 2.9515 -6.9344 -1.5402 C 0 0 0 0 0 0 1.8936 -4.4973 0.7625 O 0 0 0 0 0 0 -0.6627 2.0712 -0.5543 H 0 0 0 0 0 0 -0.4919 -0.3916 -0.6387 H 0 0 0 0 0 0 3.7259 -0.1080 0.3012 H 0 0 0 0 0 0 3.5421 2.3262 0.3835 H 0 0 0 0 0 0 2.1951 4.3273 -0.5434 H 0 0 0 0 0 0 0.4508 4.2398 -0.5699 H 0 0 0 0 0 0 0.3348 2.8090 2.1190 H 0 0 0 0 0 0 0.6570 4.0991 3.2788 H 0 0 0 0 0 0 3.5488 -2.1414 -0.9186 H 0 0 0 0 0 0 3.3280 -2.3345 0.8271 H 0 0 0 0 0 0 4.3420 -4.6768 -1.4749 H 0 0 0 0 0 0 4.5545 -4.5370 0.2550 H 0 0 0 0 0 0 5.4554 -7.1181 -0.3699 H 0 0 0 0 0 0 4.9380 -6.5840 1.2178 H 0 0 0 0 0 0 3.3640 -8.4563 1.4331 H 0 0 0 0 0 0 4.9495 -9.0771 1.0584 H 0 0 0 0 0 0 3.1560 -10.1860 -0.3092 H 0 0 0 0 0 0 4.3441 -9.3914 -1.3123 H 0 0 0 0 0 0 1.5851 -8.3011 -0.5531 H 0 0 0 0 0 0 2.0865 -8.8329 -2.1364 H 0 0 0 0 0 0 2.1273 -6.3458 -1.9453 H 0 0 0 0 0 0 3.7171 -6.9786 -2.3173 H 0 0 0 0 0 0 1.2134 -3.8647 0.9852 H 0 0 0 0 0 0 3.5077 -6.2798 -0.3251 N 0 3 0 0 0 0 2.7518 -6.2075 0.3541 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 45 1 0 0 0 21 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04105084 > 13_R_21_12_15_14 > 17.5956 > 7.62453e-05 > 1 > 13_R_21_12_15_14 > 13_R_21_12_15_14 > ZINC04105084-1624 $$$$ ZINC04105094 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.1077 1.9327 -4.3681 C 0 0 0 0 0 0 -0.6371 1.9523 -3.1738 C 0 0 0 0 0 0 -0.6402 0.8381 -2.3113 C 0 0 0 0 0 0 0.0726 -0.3259 -2.6894 C 0 0 0 0 0 0 0.8145 -0.3472 -3.8849 C 0 0 0 0 0 0 0.8526 0.7882 -4.7199 C 0 0 0 0 0 0 1.6994 0.7784 -5.9861 C 0 0 0 0 0 0 3.1523 1.1996 -5.7163 C 0 0 0 0 0 0 3.6379 1.1677 -4.5898 O 0 0 0 0 0 0 3.8818 1.5988 -6.7520 N 0 0 0 0 0 0 -1.3412 0.9508 -1.1322 O 0 0 0 0 0 0 -0.9325 0.1217 -0.0588 C 0 0 0 0 0 0 -1.4433 0.8184 1.2085 C 0 0 1 0 0 0 -2.5121 1.0256 1.1086 H 0 0 0 0 0 0 -1.1524 0.0458 2.5053 C 0 0 0 0 0 0 -0.2278 -0.1932 5.5743 C 0 0 0 0 0 0 0.9118 -0.1879 6.6165 C 0 0 0 0 0 0 0.8837 1.0630 7.2848 O 0 0 0 0 0 0 1.1577 2.1676 6.4376 C 0 0 0 0 0 0 0.0252 2.2482 5.3917 C 0 0 0 0 0 0 -0.7368 2.0425 1.3557 O 0 0 0 0 0 0 0.1193 2.8059 -5.0052 H 0 0 0 0 0 0 -1.1924 2.8416 -2.9148 H 0 0 0 0 0 0 0.0731 -1.2163 -2.0807 H 0 0 0 0 0 0 1.3759 -1.2313 -4.1530 H 0 0 0 0 0 0 1.6960 -0.2228 -6.4184 H 0 0 0 0 0 0 1.2525 1.4439 -6.7255 H 0 0 0 0 0 0 3.5023 1.6223 -7.6851 H 0 0 0 0 0 0 4.8376 1.8679 -6.5755 H 0 0 0 0 0 0 -1.3813 -0.8670 -0.1699 H 0 0 0 0 0 0 0.1529 0.0039 -0.0203 H 0 0 0 0 0 0 -1.8605 -0.7719 2.6542 H 0 0 0 0 0 0 -0.1559 -0.3961 2.4451 H 0 0 0 0 0 0 -1.1852 -0.1606 6.0993 H 0 0 0 0 0 0 -0.2043 -1.1338 5.0206 H 0 0 0 0 0 0 1.8862 -0.3548 6.1533 H 0 0 0 0 0 0 0.7648 -0.9858 7.3463 H 0 0 0 0 0 0 2.1375 2.0602 5.9681 H 0 0 0 0 0 0 1.1890 3.0789 7.0370 H 0 0 0 0 0 0 0.2292 3.0696 4.7012 H 0 0 0 0 0 0 -0.9096 2.4907 5.9026 H 0 0 0 0 0 0 -0.6989 2.4384 0.4788 H 0 0 0 0 0 0 -1.2077 1.0224 3.6163 N 0 3 0 0 0 0 -2.1150 1.0572 4.0630 H 0 0 0 0 0 0 -1.0637 1.8849 3.0793 H 0 0 0 0 0 0 -0.1178 0.9674 4.6466 N 0 3 0 0 0 0 0.7443 0.8556 4.1218 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 46 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 M CHG 2 43 1 46 1 M END > ZINC04105094 > 13_R_21_12_15_14 > 71.9615 > 6.88815e-05 > 1 > 13_R_21_12_15_14 > 13_R_21_12_15_14 > ZINC04105094-1625 $$$$ ZINC04108132 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.9111 0.6497 -3.0956 C 0 0 0 0 0 0 8.9538 1.5955 -2.6837 C 0 0 0 0 0 0 7.8062 1.8424 -3.4752 C 0 0 0 0 0 0 7.6570 1.1507 -4.7016 C 0 0 0 0 0 0 8.6190 0.2070 -5.1067 C 0 0 0 0 0 0 9.7452 -0.0617 -4.3018 C 0 0 0 0 0 0 10.7488 -1.1011 -4.7185 C 0 0 0 0 0 0 11.7338 -1.3094 -3.9764 O 0 0 0 0 0 0 6.7895 2.7369 -3.0252 N 0 0 0 0 0 0 6.2044 3.6785 -3.7780 C 0 0 0 0 0 0 6.4367 3.9665 -4.9463 O 0 0 0 0 0 0 5.0993 4.3815 -3.0073 C 0 0 0 0 0 0 5.0175 3.6001 -1.6808 C 0 0 2 0 0 0 5.1791 4.2609 -0.8274 H 0 0 0 0 0 0 6.2344 2.6831 -1.8067 C 0 0 0 0 0 0 6.6049 2.0180 -0.8434 O 0 0 0 0 0 0 3.7022 1.7813 -0.4636 C 0 0 0 0 0 0 2.3593 1.0307 -0.4277 C 0 0 0 0 0 0 1.1563 1.9734 -0.2565 C 0 0 0 0 0 0 1.2288 3.0672 -1.3370 C 0 0 0 0 0 0 2.5846 3.7855 -1.3248 C 0 0 0 0 0 0 -0.1476 1.1821 -0.3990 C 0 0 0 0 0 0 -0.4413 0.6852 -1.4762 O 0 0 0 0 0 0 -0.9373 1.0543 0.6577 N 0 0 0 0 0 0 10.7804 0.4453 -2.4858 H 0 0 0 0 0 0 9.1125 2.1044 -1.7447 H 0 0 0 0 0 0 6.8066 1.3161 -5.3458 H 0 0 0 0 0 0 8.5030 -0.3329 -6.0365 H 0 0 0 0 0 0 4.1913 4.3574 -3.6094 H 0 0 0 0 0 0 5.3828 5.4231 -2.8499 H 0 0 0 0 0 0 3.9230 2.2191 0.5119 H 0 0 0 0 0 0 4.4509 1.0106 -0.6432 H 0 0 0 0 0 0 2.3729 0.3013 0.3849 H 0 0 0 0 0 0 2.2486 0.4438 -1.3429 H 0 0 0 0 0 0 1.1944 2.4363 0.7313 H 0 0 0 0 0 0 1.0503 2.6418 -2.3275 H 0 0 0 0 0 0 0.4272 3.7914 -1.1782 H 0 0 0 0 0 0 2.7109 4.3141 -0.3777 H 0 0 0 0 0 0 2.5672 4.5535 -2.0982 H 0 0 0 0 0 0 -1.7867 0.5211 0.5327 H 0 0 0 0 0 0 -0.7105 1.4461 1.5571 H 0 0 0 0 0 0 10.5492 -1.7282 -5.7822 O 0 5 0 0 0 0 3.7250 2.8424 -1.5230 N 0 3 0 0 0 0 3.5708 2.3420 -2.3892 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 9 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 43 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 22 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 43 44 1 0 0 0 M CHG 2 42 -1 43 1 M END > ZINC04108132 > 13_R_43_15_12_14 > -21.0952 > 6.56678e-05 > 1 > 13_R_43_15_12_14 > 13_R_43_15_12_14 > ZINC04108132-1626 $$$$ ZINC04115681 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.7523 2.3441 -6.2732 C 0 0 0 0 0 0 -3.9900 1.6871 -5.1213 C 0 0 0 0 0 0 -3.2065 2.6824 -4.4794 O 0 0 0 0 0 0 -2.4300 2.3119 -3.4034 C 0 0 0 0 0 0 -1.6628 3.3241 -2.7944 C 0 0 0 0 0 0 -0.8399 3.0410 -1.6882 C 0 0 0 0 0 0 -0.7772 1.7311 -1.1688 C 0 0 0 0 0 0 -1.5360 0.7089 -1.7764 C 0 0 0 0 0 0 -2.3578 0.9955 -2.8838 C 0 0 0 0 0 0 0.1038 1.4218 0.0342 C 0 0 0 0 0 0 -0.4146 2.0433 1.3227 C 0 0 0 0 0 0 0.3210 2.7111 2.1492 N 0 0 0 0 0 0 -0.2654 3.2287 3.3116 C 0 0 0 0 0 0 -1.5900 3.0490 3.5780 C 0 0 0 0 0 0 -2.4091 2.2607 2.6435 C 0 0 0 0 0 0 -1.7667 1.8116 1.5518 N 0 0 0 0 0 0 -3.5966 1.9850 2.8204 O 0 0 0 0 0 0 -2.2817 3.5927 4.8216 C 0 0 0 0 0 0 -2.4387 2.5835 5.9516 C 0 0 0 0 0 0 -1.7839 2.6781 6.9809 O 0 0 0 0 0 0 -3.3116 1.6004 5.7729 N 0 0 0 0 0 0 0.6661 3.9949 4.2329 C 0 0 0 0 0 0 -4.0640 2.7839 -6.9951 H 0 0 0 0 0 0 -5.3707 1.6164 -6.7986 H 0 0 0 0 0 0 -5.4045 3.1370 -5.9065 H 0 0 0 0 0 0 -3.3519 0.8920 -5.5102 H 0 0 0 0 0 0 -4.6977 1.2465 -4.4174 H 0 0 0 0 0 0 -1.7079 4.3305 -3.1847 H 0 0 0 0 0 0 -0.2607 3.8366 -1.2405 H 0 0 0 0 0 0 -1.4930 -0.3037 -1.4013 H 0 0 0 0 0 0 -2.9227 0.1860 -3.3198 H 0 0 0 0 0 0 0.2085 0.3452 0.1716 H 0 0 0 0 0 0 1.1062 1.8027 -0.1670 H 0 0 0 0 0 0 -2.3025 1.3031 0.8670 H 0 0 0 0 0 0 -1.7391 4.4549 5.2079 H 0 0 0 0 0 0 -3.2651 3.9798 4.5516 H 0 0 0 0 0 0 -3.8177 1.5385 4.8962 H 0 0 0 0 0 0 -3.4379 0.9268 6.5103 H 0 0 0 0 0 0 0.5967 3.6143 5.2530 H 0 0 0 0 0 0 1.7048 3.9013 3.9137 H 0 0 0 0 0 0 0.4104 5.0545 4.2401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC04115681 > -60.6452 > 8.99918e-05 > 1 > ZINC04115681-1627 $$$$ ZINC04115681 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.8845 3.4862 -6.2890 C 0 0 0 0 0 0 -3.6485 2.7124 -4.9908 C 0 0 0 0 0 0 -2.3244 2.9738 -4.5494 O 0 0 0 0 0 0 -1.8898 2.3677 -3.3909 C 0 0 0 0 0 0 -0.5659 2.6358 -2.9911 C 0 0 0 0 0 0 -0.0340 2.0642 -1.8196 C 0 0 0 0 0 0 -0.8285 1.2128 -1.0242 C 0 0 0 0 0 0 -2.1527 0.9321 -1.4207 C 0 0 0 0 0 0 -2.6821 1.5055 -2.5929 C 0 0 0 0 0 0 -0.2606 0.6036 0.2509 C 0 0 0 0 0 0 -0.9225 1.1524 1.5070 C 0 0 0 0 0 0 -1.0213 2.5329 1.5376 N 0 0 0 0 0 0 -1.6231 3.1205 2.6338 C 0 0 0 0 0 0 -2.0880 2.3662 3.6596 C 0 0 0 0 0 0 -1.9204 0.8980 3.5915 C 0 0 0 0 0 0 -1.3267 0.3525 2.4444 N 0 0 0 0 0 0 -2.2762 0.1693 4.5177 O 0 0 0 0 0 0 -2.7489 2.9615 4.8965 C 0 0 0 0 0 0 -1.7822 3.3204 6.0179 C 0 0 0 0 0 0 -1.5307 4.4880 6.2842 O 0 0 0 0 0 0 -1.2206 2.3233 6.6899 N 0 0 0 0 0 0 -1.7127 4.6355 2.5764 C 0 0 0 0 0 0 -3.1787 3.1772 -7.0602 H 0 0 0 0 0 0 -4.8922 3.3161 -6.6680 H 0 0 0 0 0 0 -3.7609 4.5578 -6.1317 H 0 0 0 0 0 0 -3.7868 1.6449 -5.1699 H 0 0 0 0 0 0 -4.3711 3.0307 -4.2377 H 0 0 0 0 0 0 0.0477 3.2869 -3.5966 H 0 0 0 0 0 0 0.9869 2.2829 -1.5412 H 0 0 0 0 0 0 -2.7705 0.2780 -0.8214 H 0 0 0 0 0 0 -3.7007 1.2670 -2.8574 H 0 0 0 0 0 0 -0.3967 -0.4784 0.2093 H 0 0 0 0 0 0 0.8149 0.7740 0.3107 H 0 0 0 0 0 0 -0.7349 3.1061 0.7557 H 0 0 0 0 0 0 -3.2913 3.8646 4.6171 H 0 0 0 0 0 0 -3.5152 2.2880 5.2817 H 0 0 0 0 0 0 -1.4279 1.3653 6.4497 H 0 0 0 0 0 0 -0.5789 2.5549 7.4311 H 0 0 0 0 0 0 -1.2411 5.0763 3.4561 H 0 0 0 0 0 0 -1.2196 5.0454 1.6947 H 0 0 0 0 0 0 -2.7553 4.9543 2.5550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC04115681 > -40.1458 > 6.12002e-05 > 1 > ZINC04115681-1628 $$$$ ZINC04115681 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.2965 2.6983 -6.4855 C 0 0 0 0 0 0 -3.8148 2.0701 -5.1767 C 0 0 0 0 0 0 -2.6933 2.8075 -4.7134 O 0 0 0 0 0 0 -2.0964 2.4159 -3.5346 C 0 0 0 0 0 0 -0.9947 3.1766 -3.0954 C 0 0 0 0 0 0 -0.3217 2.8526 -1.9018 C 0 0 0 0 0 0 -0.7451 1.7535 -1.1264 C 0 0 0 0 0 0 -1.8471 0.9866 -1.5577 C 0 0 0 0 0 0 -2.5196 1.3133 -2.7512 C 0 0 0 0 0 0 -0.0203 1.3918 0.1621 C 0 0 0 0 0 0 -0.7787 1.8029 1.4122 C 0 0 0 0 0 0 -0.5493 3.0240 1.8849 N 0 0 0 0 0 0 -1.2441 3.4017 2.9658 C 0 0 0 0 0 0 -2.1556 2.5350 3.5987 C 0 0 0 0 0 0 -2.2997 1.2597 3.0179 C 0 0 0 0 0 0 -1.6080 0.9070 1.9308 N 0 0 0 0 0 0 -3.1507 0.3348 3.5394 O 0 0 0 0 0 0 -2.9540 2.9337 4.8311 C 0 0 0 0 0 0 -2.4983 2.0633 5.9928 C 0 0 0 0 0 0 -3.0918 1.0226 6.2426 O 0 0 0 0 0 0 -1.3975 2.4142 6.6393 N 0 0 0 0 0 0 -0.9794 4.8149 3.4459 C 0 0 0 0 0 0 -3.5109 2.6746 -7.2409 H 0 0 0 0 0 0 -5.1600 2.1637 -6.8811 H 0 0 0 0 0 0 -4.5850 3.7387 -6.3346 H 0 0 0 0 0 0 -3.5408 1.0281 -5.3491 H 0 0 0 0 0 0 -4.6189 2.0962 -4.4395 H 0 0 0 0 0 0 -0.6660 4.0211 -3.6830 H 0 0 0 0 0 0 0.5157 3.4560 -1.5821 H 0 0 0 0 0 0 -2.1861 0.1487 -0.9637 H 0 0 0 0 0 0 -3.3600 0.7018 -3.0406 H 0 0 0 0 0 0 0.1495 0.3149 0.1840 H 0 0 0 0 0 0 0.9668 1.8541 0.1755 H 0 0 0 0 0 0 -3.2646 0.4513 4.4778 H 0 0 0 0 0 0 -2.8533 3.9879 5.0845 H 0 0 0 0 0 0 -4.0151 2.7627 4.6413 H 0 0 0 0 0 0 -0.8792 3.2313 6.3650 H 0 0 0 0 0 0 -1.0699 1.8072 7.3744 H 0 0 0 0 0 0 -0.6239 4.8111 4.4752 H 0 0 0 0 0 0 -0.2221 5.3031 2.8312 H 0 0 0 0 0 0 -1.8902 5.4104 3.3868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC04115681 > -151.872 > 9.22321e-05 > 1 > ZINC04115681-1629 $$$$ ZINC04126697 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0467 5.4369 -0.0116 C 0 0 0 0 0 0 0.0147 3.9717 -0.0070 N 0 0 0 0 0 0 -1.2357 3.3114 0.0285 C 0 0 0 0 0 0 -1.2504 1.9599 0.0308 C 0 0 0 0 0 0 -0.0305 1.1551 0.0194 C 0 0 0 0 0 0 -0.0936 -0.0787 0.0619 O 0 0 0 0 0 0 1.1247 1.8795 -0.0292 N 0 0 0 0 0 0 1.1852 3.2583 -0.0408 C 0 0 0 0 0 0 2.2710 3.8447 -0.0812 O 0 0 0 0 0 0 2.4101 1.1547 -0.0571 C 0 0 0 0 0 0 -2.5862 1.5594 0.0639 N 0 0 0 0 0 0 -3.2725 2.7202 0.0895 C 0 0 0 0 0 0 -2.5278 3.8268 0.0620 N 0 0 0 0 0 0 -3.1520 0.2170 0.0633 C 0 0 0 0 0 0 -3.2717 -0.3935 1.4748 C 0 0 1 0 0 0 -3.9714 0.2065 2.0599 H 0 0 0 0 0 0 -3.7725 -1.8448 1.4383 C 0 0 0 0 0 0 -3.7530 -2.3889 2.7861 N 0 0 0 0 0 0 -4.4903 -3.4218 3.1996 C 0 0 0 0 0 0 -5.2820 -4.0173 2.4741 O 0 0 0 0 0 0 -2.0271 -0.3735 2.1546 O 0 0 0 0 0 0 0.6088 5.8088 0.8461 H 0 0 0 0 0 0 0.5303 5.8044 -0.9176 H 0 0 0 0 0 0 -0.9485 5.8793 0.0326 H 0 0 0 0 0 0 2.9955 1.4505 -0.9294 H 0 0 0 0 0 0 2.9962 1.3941 0.8316 H 0 0 0 0 0 0 2.3200 0.0683 -0.0960 H 0 0 0 0 0 0 -4.3522 2.7582 0.1204 H 0 0 0 0 0 0 -4.1393 0.2621 -0.3992 H 0 0 0 0 0 0 -2.5511 -0.4184 -0.5879 H 0 0 0 0 0 0 -4.7817 -1.8837 1.0222 H 0 0 0 0 0 0 -3.1400 -2.4643 0.8005 H 0 0 0 0 0 0 -3.1119 -1.9383 3.4261 H 0 0 0 0 0 0 -4.2939 -3.6597 4.2565 H 0 0 0 0 0 0 -1.3490 -0.6751 1.5562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04126697 > 15_R_21_14_17_16 > -17.1152 > 7.45622e-05 > 1 > 15_R_21_14_17_16 > 15_R_21_14_17_16 > ZINC04126697-1630 $$$$ ZINC04126697 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0530 5.4275 0.0605 C 0 0 0 0 0 0 0.0108 3.9604 0.0139 N 0 0 0 0 0 0 -1.2252 3.2783 0.0153 C 0 0 0 0 0 0 -1.2780 1.9367 -0.0301 C 0 0 0 0 0 0 -0.0128 1.1384 -0.0622 C 0 0 0 0 0 0 -0.0629 -0.0938 -0.0823 O 0 0 0 0 0 0 1.1335 1.8789 -0.0635 N 0 0 0 0 0 0 1.1836 3.2542 -0.0238 C 0 0 0 0 0 0 2.2554 3.8570 -0.0224 O 0 0 0 0 0 0 2.4281 1.1693 -0.1009 C 0 0 0 0 0 0 -2.6007 1.5620 0.0028 N 0 0 0 0 0 0 -3.3532 2.6825 0.0658 C 0 0 0 0 0 0 -3.1825 0.2058 0.0146 C 0 0 0 0 0 0 -3.2931 -0.3771 1.4395 C 0 0 1 0 0 0 -4.0439 0.1890 1.9941 H 0 0 0 0 0 0 -3.6811 -1.8616 1.4453 C 0 0 0 0 0 0 -3.7351 -2.3422 2.8176 N 0 0 0 0 0 0 -4.5154 -3.3455 3.2296 C 0 0 0 0 0 0 -5.2779 -3.9493 2.4813 O 0 0 0 0 0 0 -2.0579 -0.2271 2.1172 O 0 0 0 0 0 0 0.5796 5.7663 0.9553 H 0 0 0 0 0 0 0.5904 5.8234 -0.8040 H 0 0 0 0 0 0 -0.9335 5.8887 0.0678 H 0 0 0 0 0 0 3.0180 1.4917 -0.9611 H 0 0 0 0 0 0 3.0088 1.3900 0.7967 H 0 0 0 0 0 0 2.3531 0.0826 -0.1670 H 0 0 0 0 0 0 -4.4326 2.7222 0.1164 H 0 0 0 0 0 0 -4.1664 0.2395 -0.4575 H 0 0 0 0 0 0 -2.5680 -0.4348 -0.6202 H 0 0 0 0 0 0 -4.6489 -1.9897 0.9547 H 0 0 0 0 0 0 -2.9639 -2.4644 0.8857 H 0 0 0 0 0 0 -3.1385 -1.8792 3.4890 H 0 0 0 0 0 0 -4.3847 -3.5461 4.3041 H 0 0 0 0 0 0 -1.4326 -0.8286 1.7273 H 0 0 0 0 0 0 -2.5146 3.7418 0.0711 N 0 3 0 0 0 0 -2.8031 4.7125 0.1245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC04126697 > 14_R_20_13_16_15 > 17.5788 > 7.68039e-05 > 1 > 14_R_20_13_16_15 > 14_R_20_13_16_15 > ZINC04126697-1631 $$$$ ZINC04127481 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.8305 0.1633 8.2303 C 0 0 0 0 0 0 -6.4593 1.2115 7.3194 C 0 0 0 0 0 0 -7.4555 1.8018 7.7262 O 0 0 0 0 0 0 -5.8472 1.4684 5.9935 C 0 0 0 0 0 0 -6.0547 2.5346 5.2094 C 0 0 0 0 0 0 -5.2860 2.3887 4.0010 C 0 0 0 0 0 0 -5.2413 3.1627 3.0482 O 0 0 0 0 0 0 -4.5986 1.2329 4.0955 N 0 0 0 0 0 0 -4.8760 0.5097 5.3422 C 0 0 2 0 0 0 -3.9666 0.4673 5.9439 H 0 0 0 0 0 0 -5.4237 -0.8930 5.1000 C 0 0 0 0 0 0 -6.6400 -1.0857 4.4062 C 0 0 0 0 0 0 -7.1273 -2.3865 4.1739 C 0 0 0 0 0 0 -6.3977 -3.5022 4.6281 C 0 0 0 0 0 0 -5.1865 -3.3155 5.3186 C 0 0 0 0 0 0 -4.7010 -2.0159 5.5570 C 0 0 0 0 0 0 -6.8502 -4.7672 4.4056 O 0 0 0 0 0 0 -3.7846 0.6497 3.0233 C 0 0 0 0 0 0 -2.5789 1.5309 2.6359 C 0 0 0 0 0 0 -0.6734 1.7359 1.0361 C 0 0 0 0 0 0 -0.2263 1.1733 -0.3193 C 0 0 0 0 0 0 -1.4063 0.8835 -1.0504 O 0 0 0 0 0 0 -6.8376 3.6007 5.4299 O 0 0 0 0 0 0 -4.7471 0.2703 8.2595 H 0 0 0 0 0 0 -6.2119 0.2764 9.2455 H 0 0 0 0 0 0 -6.0822 -0.8389 7.8841 H 0 0 0 0 0 0 -7.2149 -0.2406 4.0544 H 0 0 0 0 0 0 -8.0619 -2.5174 3.6474 H 0 0 0 0 0 0 -4.6349 -4.1753 5.6722 H 0 0 0 0 0 0 -3.7734 -1.8962 6.0977 H 0 0 0 0 0 0 -7.7273 -4.8166 4.0559 H 0 0 0 0 0 0 -4.4352 0.4944 2.1600 H 0 0 0 0 0 0 -3.4388 -0.3388 3.3288 H 0 0 0 0 0 0 -1.9284 1.6751 3.5004 H 0 0 0 0 0 0 -2.9088 2.5213 2.3184 H 0 0 0 0 0 0 0.1493 1.7511 1.7531 H 0 0 0 0 0 0 -1.0021 2.7682 0.8988 H 0 0 0 0 0 0 0.3633 0.2617 -0.2012 H 0 0 0 0 0 0 0.3931 1.8953 -0.8562 H 0 0 0 0 0 0 -1.1782 0.7201 -1.9620 H 0 0 0 0 0 0 -6.7975 4.1439 4.6536 H 0 0 0 0 0 0 -1.8041 0.9262 1.5323 N 0 3 0 0 0 0 -2.3800 0.8312 0.6980 H 0 0 0 0 0 0 -1.4757 0.0036 1.7740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 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 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC04127481 > 9_R_8_4_11_10 > 22.8097 > 7.95457e-05 > 1 > 9_R_8_4_11_10 > 9_R_8_4_11_10 > ZINC04127481-1632 $$$$ ZINC04127481 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.9325 0.0947 8.2758 C 0 0 0 0 0 0 -6.2458 1.2606 7.3564 C 0 0 0 0 0 0 -7.0663 2.1238 7.9782 O 0 0 0 0 0 0 -5.7808 1.4182 6.0973 C 0 0 0 0 0 0 -6.0666 2.5644 5.2386 C 0 0 0 0 0 0 -5.2688 2.3699 3.9508 C 0 0 0 0 0 0 -5.2474 3.1191 2.9741 O 0 0 0 0 0 0 -4.5698 1.2293 4.0823 N 0 0 0 0 0 0 -4.8338 0.5078 5.3334 C 0 0 2 0 0 0 -3.9040 0.4387 5.9003 H 0 0 0 0 0 0 -5.3978 -0.8875 5.0847 C 0 0 0 0 0 0 -6.5764 -1.0715 4.3257 C 0 0 0 0 0 0 -7.0761 -2.3673 4.0913 C 0 0 0 0 0 0 -6.3983 -3.4872 4.6105 C 0 0 0 0 0 0 -5.2269 -3.3094 5.3684 C 0 0 0 0 0 0 -4.7292 -2.0149 5.6083 C 0 0 0 0 0 0 -6.8631 -4.7477 4.3865 O 0 0 0 0 0 0 -3.7453 0.6377 3.0202 C 0 0 0 0 0 0 -2.5607 1.5346 2.6000 C 0 0 0 0 0 0 -0.6767 1.7439 0.9755 C 0 0 0 0 0 0 -0.2260 1.1532 -0.3667 C 0 0 0 0 0 0 -1.4037 0.8057 -1.0762 O 0 0 0 0 0 0 -6.7943 3.5251 5.4953 O 0 0 0 0 0 0 -4.8688 -0.1416 8.2570 H 0 0 0 0 0 0 -6.2052 0.3080 9.3111 H 0 0 0 0 0 0 -6.4853 -0.7914 7.9611 H 0 0 0 0 0 0 -7.1143 -0.2259 3.9222 H 0 0 0 0 0 0 -7.9805 -2.4921 3.5132 H 0 0 0 0 0 0 -4.7158 -4.1716 5.7735 H 0 0 0 0 0 0 -3.8349 -1.9020 6.2039 H 0 0 0 0 0 0 -7.7208 -4.7886 3.9908 H 0 0 0 0 0 0 -4.3952 0.4429 2.1642 H 0 0 0 0 0 0 -3.3741 -0.3341 3.3495 H 0 0 0 0 0 0 -1.9072 1.7162 3.4551 H 0 0 0 0 0 0 -2.9134 2.5089 2.2580 H 0 0 0 0 0 0 0.1516 1.8038 1.6836 H 0 0 0 0 0 0 -1.0353 2.7622 0.8102 H 0 0 0 0 0 0 0.3920 0.2638 -0.2270 H 0 0 0 0 0 0 0.3661 1.8764 -0.9320 H 0 0 0 0 0 0 -1.1798 0.6244 -1.9856 H 0 0 0 0 0 0 -7.2659 2.8387 7.3829 H 0 0 0 0 0 0 -1.7801 0.9187 1.5066 N 0 3 0 0 0 0 -2.3603 0.7847 0.6806 H 0 0 0 0 0 0 -1.4242 0.0126 1.7705 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 4 2 0 0 0 2 3 1 0 0 0 3 41 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 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 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC04127481 > 9_R_8_4_11_10 > 41.3933 > 5.87959e-05 > 1 > 9_R_8_4_11_10 > 9_R_8_4_11_10 > ZINC04127481-1633 $$$$ ZINC04127481 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -7.2674 2.1942 8.0904 C 0 0 0 0 0 0 -6.3510 1.2613 7.3165 C 0 0 0 0 0 0 -6.1312 0.1492 8.0362 O 0 0 0 0 0 0 -5.8231 1.4622 6.0876 C 0 0 0 0 0 0 -6.0405 2.6436 5.2461 C 0 0 0 0 0 0 -5.2360 2.4300 3.9650 C 0 0 0 0 0 0 -5.1797 3.1843 2.9933 O 0 0 0 0 0 0 -4.5799 1.2639 4.0890 N 0 0 0 0 0 0 -4.8632 0.5518 5.3398 C 0 0 2 0 0 0 -3.9401 0.4979 5.9198 H 0 0 0 0 0 0 -5.4115 -0.8508 5.1067 C 0 0 0 0 0 0 -6.6060 -1.0502 4.3780 C 0 0 0 0 0 0 -7.0974 -2.3524 4.1624 C 0 0 0 0 0 0 -6.3944 -3.4622 4.6696 C 0 0 0 0 0 0 -5.2057 -3.2683 5.3962 C 0 0 0 0 0 0 -4.7157 -1.9676 5.6178 C 0 0 0 0 0 0 -6.8503 -4.7288 4.4642 O 0 0 0 0 0 0 -3.7635 0.6591 3.0270 C 0 0 0 0 0 0 -2.5536 1.5291 2.6191 C 0 0 0 0 0 0 -0.6644 1.7119 0.9975 C 0 0 0 0 0 0 -0.2244 1.1224 -0.3489 C 0 0 0 0 0 0 -1.4080 0.8016 -1.0612 O 0 0 0 0 0 0 -6.7187 3.6417 5.4868 O 0 0 0 0 0 0 -8.1890 2.3711 7.5347 H 0 0 0 0 0 0 -7.5416 1.7901 9.0666 H 0 0 0 0 0 0 -6.7828 3.1573 8.2551 H 0 0 0 0 0 0 -7.1624 -0.2112 3.9846 H 0 0 0 0 0 0 -8.0147 -2.4896 3.6076 H 0 0 0 0 0 0 -4.6741 -4.1242 5.7885 H 0 0 0 0 0 0 -3.8025 -1.8452 6.1829 H 0 0 0 0 0 0 -7.7132 -4.7834 4.0812 H 0 0 0 0 0 0 -4.4134 0.4881 2.1660 H 0 0 0 0 0 0 -3.4181 -0.3243 3.3493 H 0 0 0 0 0 0 -1.8982 1.6851 3.4778 H 0 0 0 0 0 0 -2.8777 2.5159 2.2854 H 0 0 0 0 0 0 0.1641 1.7492 1.7069 H 0 0 0 0 0 0 -1.0015 2.7386 0.8396 H 0 0 0 0 0 0 0.3771 0.2208 -0.2154 H 0 0 0 0 0 0 0.3812 1.8386 -0.9089 H 0 0 0 0 0 0 -1.1875 0.6262 -1.9725 H 0 0 0 0 0 0 -5.7137 -0.4972 7.4864 H 0 0 0 0 0 0 -1.7854 0.9056 1.5210 N 0 3 0 0 0 0 -2.3675 0.7923 0.6932 H 0 0 0 0 0 0 -1.4491 -0.0103 1.7763 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 4 2 0 0 0 2 3 1 0 0 0 3 41 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 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 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC04127481 > 9_R_8_4_11_10 > 44.3224 > 8.9249e-05 > 1 > 9_R_8_4_11_10 > 9_R_8_4_11_10 > ZINC04127481-1634 $$$$ ZINC04127481 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -7.5614 0.8583 7.7779 C 0 0 0 0 0 0 -6.7872 1.1013 6.4901 C 0 0 0 0 0 0 -7.3737 1.2136 5.4133 O 0 0 0 0 0 0 -5.2567 1.2030 6.5915 C 0 0 2 0 0 0 -4.8957 2.6130 6.1668 C 0 0 0 0 0 0 -4.4718 2.5705 4.6973 C 0 0 0 0 0 0 -4.3070 3.5333 3.9484 O 0 0 0 0 0 0 -4.2653 1.2795 4.3849 N 0 0 0 0 0 0 -4.4505 0.3877 5.5421 C 0 0 2 0 0 0 -3.4485 0.2544 5.9562 H 0 0 0 0 0 0 -4.9643 -1.0293 5.2689 C 0 0 0 0 0 0 -5.9495 -1.2906 4.2874 C 0 0 0 0 0 0 -6.4047 -2.6039 4.0617 C 0 0 0 0 0 0 -5.8739 -3.6702 4.8120 C 0 0 0 0 0 0 -4.8962 -3.4192 5.7911 C 0 0 0 0 0 0 -4.4480 -2.1052 6.0237 C 0 0 0 0 0 0 -6.2978 -4.9474 4.6031 O 0 0 0 0 0 0 -3.8196 0.8085 3.0638 C 0 0 0 0 0 0 -2.4686 1.4108 2.6174 C 0 0 0 0 0 0 -0.8400 1.5068 0.7282 C 0 0 0 0 0 0 -0.7737 1.1900 -0.7714 C 0 0 0 0 0 0 -2.0781 1.3907 -1.2901 O 0 0 0 0 0 0 -4.8760 3.5943 6.9098 O 0 0 0 0 0 0 -7.3174 -0.1210 8.1892 H 0 0 0 0 0 0 -7.3197 1.6216 8.5177 H 0 0 0 0 0 0 -8.6341 0.8936 7.5858 H 0 0 0 0 0 0 -6.3829 -0.4845 3.7123 H 0 0 0 0 0 0 -7.1658 -2.7815 3.3154 H 0 0 0 0 0 0 -4.4969 -4.2396 6.3712 H 0 0 0 0 0 0 -3.7043 -1.9388 6.7899 H 0 0 0 0 0 0 -7.0525 -5.0274 4.0393 H 0 0 0 0 0 0 -4.6013 1.0598 2.3439 H 0 0 0 0 0 0 -3.7382 -0.2783 3.0626 H 0 0 0 0 0 0 -1.6898 1.1593 3.3394 H 0 0 0 0 0 0 -2.5199 2.4994 2.5715 H 0 0 0 0 0 0 0.0437 1.1398 1.2530 H 0 0 0 0 0 0 -0.8671 2.5907 0.8593 H 0 0 0 0 0 0 -0.4643 0.1582 -0.9507 H 0 0 0 0 0 0 -0.0538 1.8388 -1.2754 H 0 0 0 0 0 0 -2.0381 1.4047 -2.2430 H 0 0 0 0 0 0 -4.9317 0.9938 7.6102 H 0 0 0 0 0 0 -2.0765 0.9182 1.2805 N 0 3 0 0 0 0 -2.7684 1.1825 0.5820 H 0 0 0 0 0 0 -2.0054 -0.0878 1.2642 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 4 1 0 0 0 2 3 2 0 0 0 4 41 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 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 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC04127481 > 4_R_5_2_9_41 > 9_S_8_11_4_10 > 14.7932 > 5.26269e-05 > 1 > 4_R_5_2_9_41 > 9_S_8_11_4_10 > 4_R_5_2_9_41 > 9_S_8_11_4_10 > ZINC04127481-1635 $$$$ ZINC04133982 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9342 0.5146 -2.6290 C 0 0 0 0 0 0 0.5585 -0.7043 -3.4886 C 0 0 0 0 0 0 -0.0119 -0.2660 -4.7154 O 0 0 0 0 0 0 -1.1936 0.5039 -4.5265 C 0 0 0 0 0 0 -0.8660 1.7553 -3.6962 C 0 0 0 0 0 0 -0.2532 1.3561 -2.4224 N 0 0 0 0 0 0 -0.8062 1.6641 -1.2250 C 0 0 0 0 0 0 -1.8400 2.3273 -1.1394 O 0 0 0 0 0 0 -0.1234 1.1742 0.0584 C 0 0 0 0 0 0 -0.9267 1.6921 1.6117 S 0 0 0 0 0 0 0.1542 0.9158 2.7561 C 0 0 0 0 0 0 -0.0291 1.0115 4.1073 N 0 0 0 0 0 0 -0.7530 1.5022 4.6064 H 0 0 0 0 0 0 0.9931 0.2890 4.6685 C 0 0 0 0 0 0 1.7412 -0.2060 3.6214 C 0 0 0 0 0 0 1.1910 0.2043 2.4103 N 0 0 0 0 0 0 2.8935 -1.0128 3.9096 C 0 0 0 0 0 0 3.0938 -1.1838 5.2803 N 0 0 0 0 0 0 2.2765 -0.6392 6.2625 C 0 0 0 0 0 0 1.2178 0.1018 6.0045 N 0 0 0 0 0 0 2.5709 -0.8735 7.5422 N 0 0 0 0 0 0 3.6835 -1.5435 3.1321 O 0 0 0 0 0 0 1.6922 1.1055 -3.1452 H 0 0 0 0 0 0 1.4045 0.1698 -1.7096 H 0 0 0 0 0 0 -0.1402 -1.3547 -2.9597 H 0 0 0 0 0 0 1.4456 -1.3000 -3.7057 H 0 0 0 0 0 0 -1.9615 -0.0978 -4.0373 H 0 0 0 0 0 0 -1.5878 0.7915 -5.5014 H 0 0 0 0 0 0 -1.7718 2.3501 -3.5673 H 0 0 0 0 0 0 -0.1659 2.3899 -4.2406 H 0 0 0 0 0 0 -0.0932 0.0846 0.0399 H 0 0 0 0 0 0 0.9029 1.5418 0.0701 H 0 0 0 0 0 0 3.3598 -1.4280 7.8343 H 0 0 0 0 0 0 1.9619 -0.4669 8.2385 H 0 0 0 0 0 0 3.8986 -1.7476 5.4951 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 35 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 33 1 0 0 0 M END > ZINC04133982 > -48.8497 > 8.27201e-05 > 1 > ZINC04133982-1636 $$$$ ZINC04133982 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0000 -0.6633 -2.4719 C 0 0 0 0 0 0 -1.3975 -1.2492 -2.7348 C 0 0 0 0 0 0 -1.8286 -0.8886 -4.0412 O 0 0 0 0 0 0 -1.9157 0.5206 -4.2199 C 0 0 0 0 0 0 -0.5335 1.1551 -3.9973 C 0 0 0 0 0 0 -0.0334 0.7935 -2.6645 N 0 0 0 0 0 0 0.2536 1.7228 -1.7218 C 0 0 0 0 0 0 0.1431 2.9286 -1.9454 O 0 0 0 0 0 0 0.7305 1.2576 -0.3400 C 0 0 0 0 0 0 1.1345 2.5909 0.8345 S 0 0 0 0 0 0 1.5913 1.5953 2.2045 C 0 0 0 0 0 0 1.5914 0.2531 2.2298 N 0 0 0 0 0 0 2.0656 3.1276 3.5806 H 0 0 0 0 0 0 2.0249 -0.0408 3.5189 C 0 0 0 0 0 0 2.2665 1.0988 4.2127 C 0 0 0 0 0 0 1.9869 2.1458 3.3653 N 0 0 0 0 0 0 2.7317 1.1137 5.5902 C 0 0 0 0 0 0 2.8919 -0.1323 6.0880 N 0 0 0 0 0 0 2.6315 -1.3067 5.3392 C 0 0 0 0 0 0 2.2138 -1.3037 4.1021 N 0 0 0 0 0 0 2.8626 -2.4653 6.0454 N 0 0 0 0 0 0 2.9486 2.1505 6.2128 O 0 0 0 0 0 0 0.7136 -1.0899 -3.1781 H 0 0 0 0 0 0 0.3376 -0.9770 -1.4855 H 0 0 0 0 0 0 -2.1146 -0.8973 -1.9911 H 0 0 0 0 0 0 -1.3702 -2.3366 -2.6607 H 0 0 0 0 0 0 -2.6527 0.9426 -3.5344 H 0 0 0 0 0 0 -2.2667 0.7277 -5.2311 H 0 0 0 0 0 0 -0.6026 2.2335 -4.1500 H 0 0 0 0 0 0 0.1685 0.7906 -4.7480 H 0 0 0 0 0 0 -0.0490 0.6403 0.1071 H 0 0 0 0 0 0 1.6198 0.6396 -0.4655 H 0 0 0 0 0 0 2.7111 -3.3657 5.6138 H 0 0 0 0 0 0 3.1836 -2.5325 6.9973 H 0 0 0 0 0 0 3.2125 -0.1870 7.0385 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 14 1 0 0 0 13 16 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 35 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04133982 > -50.4317 > 0.000168506 > 1 > ZINC04133982-1637 $$$$ ZINC04138983 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.4591 4.8960 7.5839 C 0 0 0 0 0 0 -4.7955 4.5622 6.2401 C 0 0 0 0 0 0 -3.2801 4.3351 6.3567 C 0 0 0 0 0 0 -2.6493 4.0098 5.0167 C 0 0 0 0 0 0 -2.6111 2.7358 4.6621 N 0 0 0 0 0 0 -2.1083 2.4183 3.4489 C 0 0 0 0 0 0 -1.6549 3.4197 2.5826 C 0 0 0 0 0 0 -1.7524 4.7467 3.0637 C 0 0 0 0 0 0 -2.2544 5.0295 4.2763 N 0 0 0 0 0 0 -1.2220 6.1919 2.1881 S 0 0 0 0 0 0 -1.7417 7.6244 3.1883 C 0 0 0 0 0 0 -1.4440 8.9745 2.5418 C 0 0 0 0 0 0 -1.7067 10.0192 3.1233 O 0 0 0 0 0 0 -0.8952 8.9850 1.3321 N 0 0 0 0 0 0 -1.1216 3.0079 1.2412 C 0 0 0 0 0 0 -0.8573 3.8457 0.3791 O 0 0 0 0 0 0 -0.9369 1.6768 1.0410 N 0 0 0 0 0 0 -1.3625 0.6957 1.8904 C 0 0 0 0 0 0 -1.1686 -0.4970 1.6295 O 0 0 0 0 0 0 -2.0192 1.0631 3.0246 N 0 0 0 0 0 0 -2.5805 0.0277 3.9090 C 0 0 0 0 0 0 -0.2831 1.2420 -0.2121 C 0 0 0 0 0 0 -5.3220 4.0892 8.3047 H 0 0 0 0 0 0 -5.0423 5.8067 8.0156 H 0 0 0 0 0 0 -6.5315 5.0501 7.4601 H 0 0 0 0 0 0 -4.9824 5.3706 5.5320 H 0 0 0 0 0 0 -5.2593 3.6702 5.8168 H 0 0 0 0 0 0 -3.0738 3.5205 7.0520 H 0 0 0 0 0 0 -2.7972 5.2220 6.7687 H 0 0 0 0 0 0 -2.8140 7.5586 3.3746 H 0 0 0 0 0 0 -1.2462 7.5819 4.1585 H 0 0 0 0 0 0 -0.6930 8.0999 0.8886 H 0 0 0 0 0 0 -0.6939 9.8680 0.8934 H 0 0 0 0 0 0 -2.7833 -0.9178 3.4038 H 0 0 0 0 0 0 -1.8920 -0.1696 4.7307 H 0 0 0 0 0 0 -3.5302 0.3503 4.3370 H 0 0 0 0 0 0 0.4458 0.4500 -0.0304 H 0 0 0 0 0 0 0.2669 2.0300 -0.7288 H 0 0 0 0 0 0 -1.0296 0.8543 -0.9064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 20 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 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04138983 > -148.25 > 5.22616e-05 > 1 > ZINC04138983-1638 $$$$ ZINC04141952 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1830 2.9912 4.8579 C 0 0 0 0 0 0 -1.6879 2.5476 3.6037 O 0 0 0 0 0 0 -0.5989 1.7005 3.5820 C 0 0 0 0 0 0 0.0641 1.2444 4.7445 C 0 0 0 0 0 0 1.1745 0.3748 4.6737 C 0 0 0 0 0 0 1.6426 -0.0501 3.3991 C 0 0 0 0 0 0 0.9748 0.4126 2.2363 C 0 0 0 0 0 0 -0.1403 1.2807 2.3172 C 0 0 0 0 0 0 -0.8238 1.7581 1.2171 O 0 0 0 0 0 0 -0.4051 1.3542 -0.0775 C 0 0 0 0 0 0 2.7421 -0.8862 3.3317 O 0 0 0 0 0 0 3.1182 -1.4407 2.0795 C 0 0 0 0 0 0 1.7837 -0.0391 5.9673 C 0 0 0 0 0 0 2.6908 -0.9116 6.1309 N 0 0 0 0 0 0 3.0835 -1.0773 7.4987 N 0 0 0 0 0 0 4.2648 -1.6019 7.5922 C 0 0 0 0 0 0 4.8321 -1.8625 8.9489 C 0 0 0 0 0 0 4.0822 -2.1179 10.1465 C 0 0 0 0 0 0 4.8867 -2.3082 11.1587 N 0 0 0 0 0 0 6.1746 -2.1873 10.6156 O 0 0 0 0 0 0 6.1121 -1.9160 9.2387 N 0 0 0 0 0 0 2.6918 -2.1824 10.3180 N 0 0 0 0 0 0 5.0720 -1.9776 6.5329 N 0 0 0 0 0 0 -2.5221 2.1555 5.4714 H 0 0 0 0 0 0 -1.4315 3.5627 5.4042 H 0 0 0 0 0 0 -3.0385 3.6464 4.6936 H 0 0 0 0 0 0 -0.2764 1.5559 5.7195 H 0 0 0 0 0 0 1.3239 0.1046 1.2664 H 0 0 0 0 0 0 -0.4766 0.2728 -0.2009 H 0 0 0 0 0 0 0.6155 1.6781 -0.2857 H 0 0 0 0 0 0 -1.0540 1.8135 -0.8231 H 0 0 0 0 0 0 3.9418 -2.1383 2.2306 H 0 0 0 0 0 0 2.2974 -1.9964 1.6238 H 0 0 0 0 0 0 3.4646 -0.6697 1.3901 H 0 0 0 0 0 0 1.3812 0.4802 6.8432 H 0 0 0 0 0 0 2.1085 -1.8597 9.5564 H 0 0 0 0 0 0 2.3020 -2.1711 11.2467 H 0 0 0 0 0 0 4.7479 -1.8257 5.5890 H 0 0 0 0 0 0 6.0133 -2.3223 6.6319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04141952 > 37.1212 > 0.000109729 > 1 > ZINC04141952-1639 $$$$ ZINC04146589 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.4488 5.2467 9.5992 C 0 0 0 0 0 0 -2.0898 5.5076 7.2290 C 0 0 0 0 0 0 -2.6818 4.8008 5.9938 C 0 0 0 0 0 0 -1.8274 3.5877 5.5890 C 0 0 0 0 0 0 -1.6754 2.6449 6.7997 C 0 0 0 0 0 0 -1.0969 3.3888 8.0151 C 0 0 0 0 0 0 -2.4175 2.8934 4.4492 N 0 0 0 0 0 0 -1.7455 2.0392 3.6616 C 0 0 0 0 0 0 -0.5645 1.7623 3.8549 O 0 0 0 0 0 0 -2.5475 1.4391 2.5422 C 0 0 0 0 0 0 -3.8348 0.9315 2.8296 C 0 0 0 0 0 0 -4.6077 0.3355 1.8202 C 0 0 0 0 0 0 -4.1106 0.2324 0.5106 C 0 0 0 0 0 0 -2.8265 0.7300 0.2141 C 0 0 0 0 0 0 -2.0299 1.3381 1.2216 C 0 0 0 0 0 0 -0.7822 1.8673 0.9637 O 0 0 0 0 0 0 -0.1647 1.5837 -0.2842 C 0 0 0 0 0 0 -6.2507 -0.2550 2.2189 S 0 0 0 0 0 0 -6.2882 -1.6986 1.9612 O 0 0 0 0 0 0 -6.6681 0.3065 3.5113 O 0 0 0 0 0 0 -7.2249 0.4628 1.0267 N 0 0 0 0 0 0 -2.1157 6.0629 9.8822 H 0 0 0 0 0 0 -1.4083 4.5521 10.4400 H 0 0 0 0 0 0 -0.4492 5.6618 9.4571 H 0 0 0 0 0 0 -1.1217 5.9448 6.9748 H 0 0 0 0 0 0 -2.7397 6.3359 7.5173 H 0 0 0 0 0 0 -2.7399 5.5075 5.1634 H 0 0 0 0 0 0 -3.7074 4.4891 6.2008 H 0 0 0 0 0 0 -0.8379 3.9462 5.2915 H 0 0 0 0 0 0 -2.6382 2.1987 7.0550 H 0 0 0 0 0 0 -1.0164 1.8116 6.5458 H 0 0 0 0 0 0 -0.0749 3.7082 7.7995 H 0 0 0 0 0 0 -1.0373 2.7034 8.8626 H 0 0 0 0 0 0 -3.3715 3.0872 4.1824 H 0 0 0 0 0 0 -4.2394 0.9771 3.8300 H 0 0 0 0 0 0 -4.7122 -0.2293 -0.2580 H 0 0 0 0 0 0 -2.4775 0.6389 -0.8033 H 0 0 0 0 0 0 -0.1025 0.5098 -0.4666 H 0 0 0 0 0 0 0.8528 1.9746 -0.2775 H 0 0 0 0 0 0 -0.6942 2.0621 -1.1089 H 0 0 0 0 0 0 -7.1286 -0.0664 0.1629 H 0 0 0 0 0 0 -8.1913 0.4303 1.3457 H 0 0 0 0 0 0 -1.9306 4.5677 8.3723 N 0 3 0 0 0 0 -2.8529 4.2129 8.5906 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04146589 > 19.8921 > 7.40073e-05 > 1 > ZINC04146589-1640 $$$$ ZINC04147869 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 0.7709 -1.5138 -1.7027 C 0 0 0 0 0 0 1.0852 -0.2961 -0.8068 C 0 0 0 0 0 0 -0.1685 0.0672 0.0430 C 0 0 1 0 0 0 -0.9392 -0.6989 -0.0762 H 0 0 0 0 0 0 0.3135 -0.0509 1.4128 N 0 0 0 0 0 0 1.5709 -0.5042 1.4832 C 0 0 0 0 0 0 2.1891 -0.7249 2.5235 O 0 0 0 0 0 0 2.0526 -0.6488 0.2376 N 0 0 0 0 0 0 3.4087 -1.1225 -0.0718 C 0 0 0 0 0 0 4.4883 -0.0636 0.2385 C 0 0 0 0 0 0 5.8920 -0.5586 -0.1093 C 0 0 0 0 0 0 6.1283 -1.0130 -1.2277 O 0 0 0 0 0 0 6.8280 -0.4685 0.8441 N 0 0 0 0 0 0 8.1319 -0.8859 0.5897 N 0 0 0 0 0 0 -0.5640 0.1587 2.5619 C 0 0 0 0 0 0 -0.7888 1.3632 -0.2697 N 0 0 0 0 0 0 -1.6998 1.6303 -1.2320 C 0 0 0 0 0 0 -2.2127 0.7563 -1.9239 O 0 0 0 0 0 0 -1.9892 2.9273 -1.3660 N 0 0 0 0 0 0 -2.9300 3.4753 -2.3316 C 0 0 0 0 0 0 -0.1963 2.4688 0.4174 O 0 0 0 0 0 0 1.6471 0.8540 -1.6779 C 0 0 0 0 0 0 -0.0563 -1.2913 -2.3791 H 0 0 0 0 0 0 1.6182 -1.8023 -2.3247 H 0 0 0 0 0 0 0.4834 -2.3862 -1.1144 H 0 0 0 0 0 0 3.6035 -2.0281 0.5058 H 0 0 0 0 0 0 3.4783 -1.4187 -1.1182 H 0 0 0 0 0 0 4.3046 0.8423 -0.3393 H 0 0 0 0 0 0 4.4503 0.2215 1.2905 H 0 0 0 0 0 0 6.6086 -0.0940 1.7564 H 0 0 0 0 0 0 8.2227 -1.8654 0.8533 H 0 0 0 0 0 0 8.2751 -0.8398 -0.4203 H 0 0 0 0 0 0 -0.6310 -0.7529 3.1576 H 0 0 0 0 0 0 -0.1723 0.9498 3.2023 H 0 0 0 0 0 0 -1.5732 0.4335 2.2534 H 0 0 0 0 0 0 -1.4828 3.5389 -0.7413 H 0 0 0 0 0 0 -2.6198 3.2326 -3.3491 H 0 0 0 0 0 0 -3.9273 3.0627 -2.1723 H 0 0 0 0 0 0 -2.9857 4.5596 -2.2370 H 0 0 0 0 0 0 0.2739 2.0526 1.1245 H 0 0 0 0 0 0 1.9084 1.7290 -1.0824 H 0 0 0 0 0 0 2.5474 0.5490 -2.2122 H 0 0 0 0 0 0 0.9301 1.1692 -2.4365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC04147869 > 3_S_16_5_2_4 > 26.8718 > 4.45506e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC04147869-1641 $$$$ ZINC04147871 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 0.3388 0.5421 -0.2032 C 0 0 0 0 0 0 -0.3362 1.1982 1.0208 C 0 0 0 0 0 0 -1.8800 0.9783 0.9600 C 0 0 2 0 0 0 -2.1456 0.3498 0.1080 H 0 0 0 0 0 0 -2.3883 2.3066 0.6553 N 0 0 0 0 0 0 -1.4537 3.2462 0.7885 C 0 0 0 0 0 0 -1.6203 4.4656 0.6382 O 0 0 0 0 0 0 -0.2480 2.6572 0.8989 N 0 0 0 0 0 0 1.0385 3.3722 0.9243 C 0 0 0 0 0 0 1.4074 4.0145 -0.4366 C 0 0 0 0 0 0 1.4842 5.5428 -0.3936 C 0 0 0 0 0 0 2.5556 6.1126 -0.6071 O 0 0 0 0 0 0 0.3527 6.2115 -0.1410 N 0 0 0 0 0 0 0.3541 7.6033 -0.0866 N 0 0 0 0 0 0 -3.8073 2.5461 0.4135 C 0 0 0 0 0 0 -2.4692 0.4350 2.1983 N 0 0 0 0 0 0 -2.7480 -0.8896 2.2815 C 0 0 0 0 0 0 -2.5441 -1.7380 1.4108 O 0 0 0 0 0 0 -3.2760 -1.1492 3.4717 N 0 0 0 0 0 0 -3.7202 -2.4111 4.0325 C 0 0 0 0 0 0 0.3490 0.6924 2.3161 C 0 0 0 0 0 0 0.1995 -0.5394 -0.1830 H 0 0 0 0 0 0 1.4113 0.7342 -0.2253 H 0 0 0 0 0 0 -0.0839 0.9107 -1.1384 H 0 0 0 0 0 0 0.9927 4.1180 1.7206 H 0 0 0 0 0 0 1.8401 2.6972 1.2160 H 0 0 0 0 0 0 2.3789 3.6385 -0.7587 H 0 0 0 0 0 0 0.7056 3.7231 -1.2187 H 0 0 0 0 0 0 -0.5044 5.6990 0.0967 H 0 0 0 0 0 0 0.2010 7.8920 0.8775 H 0 0 0 0 0 0 1.2870 7.9122 -0.3618 H 0 0 0 0 0 0 -3.9587 3.3393 -0.3181 H 0 0 0 0 0 0 -4.2978 1.6392 0.0627 H 0 0 0 0 0 0 -4.2783 2.8397 1.3528 H 0 0 0 0 0 0 -3.2950 -0.2315 3.9428 H 0 0 0 0 0 0 -4.1018 -2.2523 5.0406 H 0 0 0 0 0 0 -4.5150 -2.8397 3.4220 H 0 0 0 0 0 0 -2.8920 -3.1182 4.0803 H 0 0 0 0 0 0 1.4292 0.8212 2.3040 H 0 0 0 0 0 0 -0.0361 1.2168 3.1926 H 0 0 0 0 0 0 0.1569 -0.3689 2.4712 H 0 0 0 0 0 0 -2.7117 1.3074 3.2281 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M CHG 1 42 -1 M END > ZINC04147871 > 3_R_16_5_2_4 > 7.15496 > 9.70732e-05 > 1 > 3_R_16_5_2_4 > 3_R_16_5_2_4 > ZINC04147871-1642 $$$$ ZINC04152787 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 5.8872 6.0672 0.3886 C 0 0 0 0 0 0 4.5670 5.5546 0.2602 O 0 0 0 0 0 0 3.5439 6.4482 0.0091 C 0 0 0 0 0 0 3.7307 7.8445 -0.1328 C 0 0 0 0 0 0 2.6341 8.6877 -0.3932 C 0 0 0 0 0 0 1.3307 8.1588 -0.5210 C 0 0 0 0 0 0 1.1456 6.7652 -0.3785 C 0 0 0 0 0 0 2.2429 5.9114 -0.1090 C 0 0 0 0 0 0 2.1499 4.5006 0.0443 N 0 0 0 0 0 0 1.0699 3.7059 0.1156 C 0 0 0 0 0 0 -0.0921 4.0947 0.0574 O 0 0 0 0 0 0 1.3339 2.2067 0.2902 C 0 0 0 0 0 0 0.0277 1.3789 0.2011 C 0 0 0 0 0 0 0.6185 -0.5806 1.6145 C 0 0 0 0 0 0 0.9707 -2.0758 1.5836 C 0 0 0 0 0 0 -0.1726 -2.9320 0.9996 C 0 0 0 0 0 0 -0.6110 -2.3513 -0.3608 C 0 0 0 0 0 0 -0.9209 -0.8488 -0.2757 C 0 0 0 0 0 0 0.3069 -4.3748 0.8132 C 0 0 0 0 0 0 1.2654 -4.6059 0.0902 O 0 0 0 0 0 0 -0.3323 -5.3489 1.4449 N 0 0 0 0 0 0 0.1826 9.0458 -0.8010 N 0 3 0 0 0 0 0.3945 10.2496 -0.8988 O 0 0 0 0 0 0 -0.9265 8.5366 -0.9240 O 0 5 0 0 0 0 6.2162 6.5588 -0.5281 H 0 0 0 0 0 0 5.9651 6.7672 1.2218 H 0 0 0 0 0 0 6.5764 5.2459 0.5853 H 0 0 0 0 0 0 4.7060 8.2996 -0.0481 H 0 0 0 0 0 0 2.7971 9.7514 -0.4989 H 0 0 0 0 0 0 0.1448 6.3773 -0.4856 H 0 0 0 0 0 0 3.0584 4.0702 0.1462 H 0 0 0 0 0 0 1.8245 2.0708 1.2539 H 0 0 0 0 0 0 2.0367 1.8916 -0.4822 H 0 0 0 0 0 0 -0.4610 1.6247 -0.7447 H 0 0 0 0 0 0 -0.6711 1.6797 0.9852 H 0 0 0 0 0 0 1.4778 -0.0303 1.9980 H 0 0 0 0 0 0 -0.2015 -0.4031 2.3135 H 0 0 0 0 0 0 1.2058 -2.4187 2.5932 H 0 0 0 0 0 0 1.8858 -2.2193 1.0042 H 0 0 0 0 0 0 -1.0203 -2.9153 1.6870 H 0 0 0 0 0 0 -1.4910 -2.8874 -0.7221 H 0 0 0 0 0 0 0.1641 -2.5193 -1.1122 H 0 0 0 0 0 0 -1.7966 -0.6792 0.3544 H 0 0 0 0 0 0 -1.1794 -0.4866 -1.2727 H 0 0 0 0 0 0 -1.1247 -5.1806 2.0435 H 0 0 0 0 0 0 0.0064 -6.2903 1.3017 H 0 0 0 0 0 0 0.2434 -0.0925 0.2593 N 0 3 0 0 0 0 1.0149 -0.3038 -0.3598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 47 48 1 0 0 0 M CHG 3 22 1 24 -1 47 1 M END > ZINC04152787 > -3.21091 > 7.20161e-05 > 1 > ZINC04152787-1643 $$$$ ZINC04156820 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 9.0983 6.4947 1.3583 C 0 0 0 0 0 0 7.6044 6.2347 1.2492 C 0 0 0 0 0 0 6.9960 5.6199 2.1263 O 0 0 0 0 0 0 7.0783 6.7348 0.1158 O 0 0 0 0 0 0 5.7238 6.6471 -0.0788 C 0 0 0 0 0 0 5.1852 5.5225 -0.7367 C 0 0 0 0 0 0 3.7981 5.4227 -0.9444 C 0 0 0 0 0 0 2.9395 6.4534 -0.5049 C 0 0 0 0 0 0 3.4860 7.5978 0.1128 C 0 0 0 0 0 0 4.8824 7.7060 0.3337 C 0 0 0 0 0 0 5.4836 8.7911 0.9381 O 0 0 0 0 0 0 4.6572 9.8397 1.4215 C 0 0 0 0 0 0 1.4807 6.3651 -0.7034 C 0 0 0 0 0 0 0.7274 5.3778 -0.3540 N 0 0 0 0 0 0 1.2357 4.3723 0.3534 N 0 0 0 0 0 0 0.4430 3.2970 0.7452 C 0 0 0 0 0 0 -0.8271 3.0430 0.4082 N 0 0 0 0 0 0 -1.1603 1.8490 1.0546 N 0 0 0 0 0 0 -0.0618 1.4887 1.7245 C 0 0 0 0 0 0 0.9418 2.3547 1.5551 N 0 0 0 0 0 0 2.2370 2.2842 2.1151 N 0 0 0 0 0 0 9.2941 7.5665 1.3413 H 0 0 0 0 0 0 9.4863 6.0847 2.2905 H 0 0 0 0 0 0 9.6243 6.0285 0.5259 H 0 0 0 0 0 0 5.8393 4.7314 -1.0727 H 0 0 0 0 0 0 3.3911 4.5567 -1.4484 H 0 0 0 0 0 0 2.8105 8.3800 0.4239 H 0 0 0 0 0 0 3.9549 9.4798 2.1748 H 0 0 0 0 0 0 5.2807 10.6006 1.8907 H 0 0 0 0 0 0 4.1065 10.3195 0.6114 H 0 0 0 0 0 0 0.9992 7.2185 -1.1828 H 0 0 0 0 0 0 2.1783 4.4044 0.7067 H 0 0 0 0 0 0 0.0020 0.5977 2.3319 H 0 0 0 0 0 0 2.8946 2.2979 1.3488 H 0 0 0 0 0 0 2.3711 3.1235 2.6614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04156820 > 29.1913 > 0.000121275 > 1 > ZINC04156820-1644 $$$$ ZINC04160846 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.8664 4.1883 6.7867 C 0 0 0 0 0 0 2.4959 2.8277 7.1439 N 0 0 0 0 0 0 1.6079 1.9951 6.5535 C 0 0 0 0 0 0 1.5577 0.7958 7.1415 N 0 0 0 0 0 0 2.4422 0.8478 8.1921 N 0 0 0 0 0 0 2.9688 2.0710 8.1537 C 0 0 0 0 0 0 4.1704 2.6816 9.2927 S 0 0 0 0 0 0 4.3701 1.1914 10.3316 C 0 0 0 0 0 0 5.3793 1.3496 11.4682 C 0 0 0 0 0 0 5.6220 0.4203 12.2262 O 0 0 0 0 0 0 5.9864 2.5221 11.6127 N 0 0 0 0 0 0 0.7806 2.3196 5.3925 C 0 0 0 0 0 0 0.0412 3.5203 5.3394 C 0 0 0 0 0 0 -0.7495 3.8203 4.2128 C 0 0 0 0 0 0 -0.8153 2.9256 3.1236 C 0 0 0 0 0 0 -0.0840 1.7178 3.1836 C 0 0 0 0 0 0 0.7059 1.4181 4.3106 C 0 0 0 0 0 0 -1.5788 3.2593 2.0656 N 0 0 0 0 0 0 -1.8481 2.4485 0.5708 S 0 0 0 0 0 0 -2.8115 3.2905 -0.1470 O 0 0 0 0 0 0 -2.1424 1.0477 0.8941 O 0 0 0 0 0 0 -0.2365 2.5558 -0.2655 C 0 0 0 0 0 0 2.2784 4.8939 7.3736 H 0 0 0 0 0 0 3.9252 4.3553 6.9850 H 0 0 0 0 0 0 2.6922 4.3647 5.7254 H 0 0 0 0 0 0 3.4068 0.9199 10.7651 H 0 0 0 0 0 0 4.6865 0.3547 9.7074 H 0 0 0 0 0 0 5.7620 3.2650 10.9679 H 0 0 0 0 0 0 6.6522 2.6341 12.3594 H 0 0 0 0 0 0 0.0698 4.2108 6.1693 H 0 0 0 0 0 0 -1.3066 4.7459 4.1967 H 0 0 0 0 0 0 -0.1287 0.9952 2.3827 H 0 0 0 0 0 0 1.2516 0.4857 4.3506 H 0 0 0 0 0 0 -2.2140 4.0301 2.2004 H 0 0 0 0 0 0 0.0323 3.6023 -0.3864 H 0 0 0 0 0 0 0.5145 2.0321 0.3195 H 0 0 0 0 0 0 -0.3331 2.0860 -1.2424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04160846 > -83.8882 > 0.000137852 > 1 > ZINC04160846-1645 $$$$ ZINC04162691 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.2974 2.5316 0.8224 C 0 0 0 0 0 0 3.6353 1.8969 -0.4073 C 0 0 0 0 0 0 2.4504 1.1146 -0.0494 N 0 0 0 0 0 0 2.7508 -0.3039 0.1560 C 0 0 0 0 0 0 2.5292 -1.1284 -1.1186 C 0 0 0 0 0 0 1.1992 1.6457 0.0782 C 0 0 0 0 0 0 0.9885 3.0439 0.0245 C 0 0 0 0 0 0 -0.3011 3.5928 0.1551 C 0 0 0 0 0 0 -1.4308 2.7691 0.3415 C 0 0 0 0 0 0 -1.2326 1.3641 0.4032 C 0 0 0 0 0 0 0.0621 0.8226 0.2710 C 0 0 0 0 0 0 -2.2719 0.4954 0.5977 O 0 0 0 0 0 0 -2.7606 3.4225 0.4607 C 0 0 0 0 0 0 -3.8748 2.8083 0.4986 N 0 0 0 0 0 0 -4.9972 3.6852 0.6345 N 0 0 0 0 0 0 -5.9862 3.3392 -0.1293 C 0 0 0 0 0 0 -7.2395 4.1551 -0.1011 C 0 0 0 0 0 0 -7.3675 5.5101 0.3598 C 0 0 0 0 0 0 -8.6012 5.9220 0.2343 N 0 0 0 0 0 0 -9.2852 4.8306 -0.3213 O 0 0 0 0 0 0 -8.4146 3.7473 -0.5239 N 0 0 0 0 0 0 -6.3853 6.3604 0.8882 N 0 0 0 0 0 0 -6.0030 2.2769 -1.0176 N 0 0 0 0 0 0 3.6178 3.2027 1.3470 H 0 0 0 0 0 0 4.6215 1.7694 1.5311 H 0 0 0 0 0 0 5.1758 3.1086 0.5334 H 0 0 0 0 0 0 4.3601 1.2574 -0.9140 H 0 0 0 0 0 0 3.3784 2.6603 -1.1423 H 0 0 0 0 0 0 3.7860 -0.4192 0.4816 H 0 0 0 0 0 0 2.1559 -0.7027 0.9784 H 0 0 0 0 0 0 2.7584 -2.1795 -0.9428 H 0 0 0 0 0 0 1.4974 -1.0687 -1.4643 H 0 0 0 0 0 0 3.1705 -0.7811 -1.9287 H 0 0 0 0 0 0 1.8107 3.7285 -0.1109 H 0 0 0 0 0 0 -0.4140 4.6661 0.1068 H 0 0 0 0 0 0 0.1542 -0.2506 0.3182 H 0 0 0 0 0 0 -3.0851 0.9709 0.7397 H 0 0 0 0 0 0 -2.7366 4.5161 0.5124 H 0 0 0 0 0 0 -5.5284 5.9190 1.1956 H 0 0 0 0 0 0 -6.6890 7.1724 1.4017 H 0 0 0 0 0 0 -5.2203 1.6486 -1.0994 H 0 0 0 0 0 0 -6.8243 2.0132 -1.5410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 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 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC04162691 > 26.802 > 4.91027e-05 > 1 > ZINC04162691-1646 $$$$ ZINC04164866 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8736 4.0082 0.7411 C 0 0 0 0 0 0 -3.6653 1.8780 0.4325 C 0 0 0 0 0 0 -2.4291 1.0691 0.8572 C 0 0 0 0 0 0 -1.1722 1.7945 0.6405 N 0 0 0 0 0 0 -1.1462 3.2042 1.0455 C 0 0 0 0 0 0 -2.4083 3.9708 0.6178 C 0 0 0 0 0 0 -0.0269 1.1334 0.3370 C 0 0 0 0 0 0 -0.0026 -0.1882 0.1045 N 0 0 0 0 0 0 1.2813 -0.4497 -0.1280 C 0 0 0 0 0 0 2.0310 -1.6142 -0.4310 C 0 0 0 0 0 0 3.3665 -1.5796 -0.6020 N 0 0 0 0 0 0 3.9720 -0.3741 -0.4708 C 0 0 0 0 0 0 3.3600 0.8093 -0.2198 N 0 0 0 0 0 0 2.0088 0.7642 -0.0316 C 0 0 0 0 0 0 1.1638 1.7503 0.2598 N 0 0 0 0 0 0 4.1264 2.0417 -0.0692 C 0 0 0 0 0 0 4.4356 2.3467 1.4084 C 0 0 2 0 0 0 3.5128 2.5937 1.9364 H 0 0 0 0 0 0 5.4581 3.4742 1.6108 C 0 0 0 0 0 0 5.7676 3.5380 2.9947 O 0 0 0 0 0 0 5.0043 1.2174 2.0283 O 0 0 0 0 0 0 1.4382 -2.8093 -0.5555 N 0 0 0 0 0 0 -5.7529 3.4748 1.1064 H 0 0 0 0 0 0 -4.8500 4.9787 1.2395 H 0 0 0 0 0 0 -5.0046 4.1814 -0.3287 H 0 0 0 0 0 0 -3.7040 1.9444 -0.6569 H 0 0 0 0 0 0 -4.5679 1.3503 0.7459 H 0 0 0 0 0 0 -2.4385 0.1239 0.3110 H 0 0 0 0 0 0 -2.4911 0.8034 1.9138 H 0 0 0 0 0 0 -1.0238 3.2446 2.1292 H 0 0 0 0 0 0 -0.2782 3.7183 0.6281 H 0 0 0 0 0 0 -2.4007 4.1152 -0.4647 H 0 0 0 0 0 0 -2.3964 4.9659 1.0662 H 0 0 0 0 0 0 5.0492 -0.3720 -0.5702 H 0 0 0 0 0 0 5.0544 1.9515 -0.6367 H 0 0 0 0 0 0 3.5740 2.8674 -0.5203 H 0 0 0 0 0 0 6.3702 3.2790 1.0435 H 0 0 0 0 0 0 5.0568 4.4293 1.2688 H 0 0 0 0 0 0 6.4508 4.1812 3.1260 H 0 0 0 0 0 0 5.4177 1.5773 2.8082 H 0 0 0 0 0 0 0.4616 -2.9284 -0.3326 H 0 0 0 0 0 0 1.9988 -3.6414 -0.6669 H 0 0 0 0 0 0 -3.6357 3.2408 1.0141 N 0 3 0 0 0 0 -3.5718 3.1134 2.0146 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 43 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 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 43 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 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 35 1 0 0 0 16 36 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 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04164866 > 17_R_21_19_16_18 > 8.58678 > 9.81708e-05 > 1 > 17_R_21_19_16_18 > 17_R_21_19_16_18 > ZINC04164866-1647 $$$$ ZINC04168079 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.1489 4.3843 -1.9815 C 0 0 0 0 0 0 3.5391 4.2186 -0.5847 C 0 0 0 0 0 0 2.0441 4.2967 -0.5850 C 0 0 0 0 0 0 1.0602 3.3675 -0.3507 C 0 0 0 0 0 0 -0.1338 4.1071 -0.5220 C 0 0 0 0 0 0 0.0479 5.3756 -0.8335 N 0 0 0 0 0 0 1.8444 6.3564 -1.0869 H 0 0 0 0 0 0 1.3905 5.4797 -0.8678 N 0 0 0 0 0 0 -1.3971 3.6069 -0.3949 O 0 0 0 0 0 0 -1.4928 2.2641 -0.1027 C 0 0 0 0 0 0 -0.4151 1.4474 0.0880 C 0 0 0 0 0 0 1.0692 1.8956 0.0117 C 0 0 0 0 0 0 1.8311 1.1163 -1.1011 C 0 0 0 0 0 0 2.3835 -0.2590 -0.6777 C 0 0 0 0 0 0 3.1468 -0.1311 0.5689 N 0 0 0 0 0 0 2.3136 0.3257 1.6868 C 0 0 0 0 0 0 1.7604 1.7340 1.3965 C 0 0 0 0 0 0 4.4889 -0.2852 0.6831 C 0 0 0 0 0 0 5.0928 -0.0764 1.7334 O 0 0 0 0 0 0 5.3024 -0.7257 -0.5323 C 0 0 0 0 0 0 -0.6563 0.0681 0.3783 C 0 0 0 0 0 0 -0.8999 -1.0426 0.6060 N 0 0 0 0 0 0 -2.8182 1.8643 -0.0308 N 0 0 0 0 0 0 3.7860 3.6131 -2.6617 H 0 0 0 0 0 0 3.8983 5.3532 -2.4137 H 0 0 0 0 0 0 5.2358 4.3091 -1.9427 H 0 0 0 0 0 0 3.9399 4.9841 0.0807 H 0 0 0 0 0 0 3.8685 3.2675 -0.1684 H 0 0 0 0 0 0 1.2064 1.0190 -1.9905 H 0 0 0 0 0 0 2.6926 1.6968 -1.4272 H 0 0 0 0 0 0 2.9620 -0.6788 -1.4992 H 0 0 0 0 0 0 1.5782 -0.9748 -0.5213 H 0 0 0 0 0 0 2.8593 0.3418 2.6320 H 0 0 0 0 0 0 1.5076 -0.3897 1.8441 H 0 0 0 0 0 0 2.6096 2.4120 1.4672 H 0 0 0 0 0 0 1.0878 2.0491 2.1960 H 0 0 0 0 0 0 4.9727 -1.7034 -0.8829 H 0 0 0 0 0 0 5.2117 -0.0010 -1.3411 H 0 0 0 0 0 0 6.3579 -0.8040 -0.2705 H 0 0 0 0 0 0 -3.1120 0.9212 0.1903 H 0 0 0 0 0 0 -3.5645 2.5325 -0.1722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 8 1 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 11 21 1 0 0 0 12 17 1 0 0 0 12 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 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 3 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04168079 > 59.5303 > 5.78472e-05 > 1 > ZINC04168079-1648 $$$$ ZINC04176283 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.7884 4.6608 -0.8707 C 0 0 0 0 0 0 -2.2841 3.3259 -0.5715 N 0 0 0 0 0 0 -0.9631 3.0053 -0.2848 C 0 0 0 0 0 0 0.1839 3.8142 -0.2063 C 0 0 0 0 0 0 1.4029 3.1681 0.1075 C 0 0 0 0 0 0 1.4348 1.7663 0.3269 C 0 0 0 0 0 0 0.2624 0.9799 0.2468 C 0 0 0 0 0 0 -0.9347 1.6428 -0.0678 C 0 0 0 0 0 0 -2.1913 1.1342 -0.2159 O 0 0 0 0 0 0 -3.0493 2.1572 -0.5298 C 0 0 0 0 0 0 -4.2536 2.0338 -0.7364 O 0 0 0 0 0 0 2.9890 0.9683 0.7094 S 0 0 0 0 0 0 3.9168 1.9855 1.2241 O 0 0 0 0 0 0 2.7027 -0.2537 1.4742 O 0 0 0 0 0 0 3.5568 0.4858 -0.8543 N 0 0 0 0 0 0 2.9223 -0.6806 -1.5012 C 0 0 0 0 0 0 3.8010 -1.2585 -2.6221 C 0 0 0 0 0 0 4.2023 -0.1767 -3.6353 C 0 0 0 0 0 0 4.9547 0.9251 -2.8746 C 0 0 0 0 0 0 4.0904 1.5274 -1.7551 C 0 0 0 0 0 0 5.0740 -0.7670 -4.7478 C 0 0 0 0 0 0 6.1548 -1.2839 -4.4990 O 0 0 0 0 0 0 4.6255 -0.7031 -5.9950 N 0 0 0 0 0 0 -2.3073 5.0570 -1.7650 H 0 0 0 0 0 0 -3.8661 4.6539 -1.0434 H 0 0 0 0 0 0 -2.5867 5.3374 -0.0400 H 0 0 0 0 0 0 0.1371 4.8803 -0.3754 H 0 0 0 0 0 0 2.3187 3.7371 0.1856 H 0 0 0 0 0 0 0.2955 -0.0854 0.4228 H 0 0 0 0 0 0 2.7386 -1.4557 -0.7554 H 0 0 0 0 0 0 1.9491 -0.3854 -1.8941 H 0 0 0 0 0 0 3.2714 -2.0695 -3.1238 H 0 0 0 0 0 0 4.6947 -1.7074 -2.1834 H 0 0 0 0 0 0 3.3003 0.2494 -4.0757 H 0 0 0 0 0 0 5.2689 1.7123 -3.5612 H 0 0 0 0 0 0 5.8712 0.5189 -2.4414 H 0 0 0 0 0 0 3.2595 2.0934 -2.1769 H 0 0 0 0 0 0 4.6915 2.2332 -1.1796 H 0 0 0 0 0 0 3.7381 -0.2825 -6.2132 H 0 0 0 0 0 0 5.2119 -1.0973 -6.7144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 21 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 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04176283 > -21.355 > 0.000108481 > 1 > ZINC04176283-1649 $$$$ ZINC04177079 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0172 4.9227 -1.1426 C 0 0 0 0 0 0 0.1493 3.5724 -0.7252 O 0 0 0 0 0 0 1.3860 3.1257 -0.3068 C 0 0 0 0 0 0 2.5560 3.9260 -0.3152 C 0 0 0 0 0 0 3.7892 3.4046 0.1290 C 0 0 0 0 0 0 3.8533 2.0709 0.5847 C 0 0 0 0 0 0 2.6983 1.2693 0.5923 C 0 0 0 0 0 0 1.4585 1.7898 0.1481 C 0 0 0 0 0 0 0.2871 1.0649 0.1281 O 0 0 0 0 0 0 0.3050 -0.2806 0.6022 C 0 0 0 0 0 0 -1.1078 -0.8596 0.5026 C 0 0 0 0 0 0 -1.3552 -2.0011 0.8711 O 0 0 0 0 0 0 -2.0540 -0.0739 0.0017 N 0 0 0 0 0 0 5.0371 4.2715 0.1054 C 0 0 1 0 0 0 4.8084 5.2622 -0.2891 H 0 0 0 0 0 0 7.4100 3.7140 -0.1351 C 0 0 1 0 0 0 7.9483 4.6058 -0.4607 H 0 0 0 0 0 0 7.2595 3.6586 1.3908 C 0 0 0 0 0 0 5.7072 4.4906 1.7795 S 0 0 0 0 0 0 7.9922 2.4315 -0.6908 C 0 0 0 0 0 0 7.2457 1.4279 -0.6119 O 0 0 0 0 0 0 -1.0210 5.1140 -1.4139 H 0 0 0 0 0 0 0.2806 5.6158 -0.3425 H 0 0 0 0 0 0 0.6297 5.1305 -2.0208 H 0 0 0 0 0 0 2.5185 4.9484 -0.6575 H 0 0 0 0 0 0 4.7862 1.6426 0.9295 H 0 0 0 0 0 0 2.7924 0.2528 0.9441 H 0 0 0 0 0 0 0.9784 -0.8952 0.0029 H 0 0 0 0 0 0 0.6268 -0.3222 1.6439 H 0 0 0 0 0 0 -1.7812 0.8577 -0.2802 H 0 0 0 0 0 0 -2.9950 -0.4193 -0.0805 H 0 0 0 0 0 0 7.2028 2.6339 1.7646 H 0 0 0 0 0 0 8.0984 4.1386 1.8952 H 0 0 0 0 0 0 6.0819 3.6667 -0.7317 N 0 3 0 0 0 0 6.1096 3.9400 -1.6985 H 0 0 0 0 0 0 6.0293 2.6395 -0.7294 H 0 0 0 0 0 0 9.0296 2.5430 -1.3591 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 37 -1 M END > ZINC04177079 > 14_R_19_34_5_15 > 16_R_34_18_20_17 > -112.879 > 5.21832e-05 > 1 > 14_R_19_34_5_15 > 16_R_34_18_20_17 > 14_R_19_34_5_15 > 16_R_34_18_20_17 > ZINC04177079-1650 $$$$ ZINC04177082 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4933 0.3362 -1.1522 C 0 0 0 0 0 0 -2.3190 1.6765 -0.7183 O 0 0 0 0 0 0 -1.0693 2.0790 -0.2939 C 0 0 0 0 0 0 0.0750 1.2425 -0.3118 C 0 0 0 0 0 0 1.3237 1.7194 0.1391 C 0 0 0 0 0 0 1.4293 3.0448 0.6112 C 0 0 0 0 0 0 0.3001 3.8820 0.6282 C 0 0 0 0 0 0 -0.9551 3.4063 0.1773 C 0 0 0 0 0 0 -2.1032 4.1678 0.1659 O 0 0 0 0 0 0 -2.0433 5.5061 0.6565 C 0 0 0 0 0 0 -3.4372 6.1304 0.5635 C 0 0 0 0 0 0 -3.6489 7.2745 0.9459 O 0 0 0 0 0 0 -4.4073 5.3811 0.0527 N 0 0 0 0 0 0 2.5437 0.8140 0.1053 C 0 0 2 0 0 0 2.2843 -0.1641 -0.3014 H 0 0 0 0 0 0 4.9332 1.2996 -0.1275 C 0 0 2 0 0 0 5.4434 0.3954 -0.4639 H 0 0 0 0 0 0 4.7834 1.3410 1.3989 C 0 0 0 0 0 0 3.2055 0.5535 1.7768 S 0 0 0 0 0 0 5.5558 2.5698 -0.6673 C 0 0 0 0 0 0 4.8412 3.5954 -0.5762 O 0 0 0 0 0 0 -1.8870 0.1201 -2.0328 H 0 0 0 0 0 0 -2.2523 -0.3745 -0.3606 H 0 0 0 0 0 0 -3.5368 0.1811 -1.4262 H 0 0 0 0 0 0 0.0056 0.2260 -0.6666 H 0 0 0 0 0 0 2.3750 3.4392 0.9616 H 0 0 0 0 0 0 0.4259 4.8907 0.9925 H 0 0 0 0 0 0 -1.7211 5.5249 1.6987 H 0 0 0 0 0 0 -1.3505 6.1066 0.0649 H 0 0 0 0 0 0 -4.1636 4.4449 -0.2405 H 0 0 0 0 0 0 -5.3369 5.7569 -0.0256 H 0 0 0 0 0 0 4.7586 2.3623 1.7852 H 0 0 0 0 0 0 5.6065 0.8287 1.8976 H 0 0 0 0 0 0 3.6076 1.3959 -0.7240 N 0 3 0 0 0 0 3.5873 2.4242 -0.7090 H 0 0 0 0 0 0 3.6275 1.1337 -1.6941 H 0 0 0 0 0 0 6.5896 2.4340 -1.3366 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 37 -1 M END > ZINC04177082 > 14_S_19_34_5_15 > 16_S_34_18_20_17 > -112.879 > 5.38961e-05 > 1 > 14_S_19_34_5_15 > 16_S_34_18_20_17 > 14_S_19_34_5_15 > 16_S_34_18_20_17 > ZINC04177082-1651 $$$$ ZINC04177171 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 8.2414 6.2512 1.0862 C 0 0 0 0 0 0 7.0989 5.2440 0.9149 C 0 0 0 0 0 0 6.4299 5.1758 2.1329 O 0 0 0 0 0 0 5.1134 4.8115 2.1272 C 0 0 0 0 0 0 4.3925 4.7481 0.9799 C 0 0 0 0 0 0 5.0404 5.2238 -0.2833 C 0 0 0 0 0 0 4.4859 5.3140 -1.3796 O 0 0 0 0 0 0 6.3169 5.6931 -0.1523 O 0 0 0 0 0 0 2.9892 4.2350 1.0034 C 0 0 0 0 0 0 2.2099 4.1152 0.0014 N 0 0 0 0 0 0 0.8854 3.5416 0.2200 C 0 0 1 0 0 0 0.3716 4.0746 1.0229 H 0 0 0 0 0 0 0.0178 3.6599 -1.0597 C 0 0 0 0 0 0 -0.5903 5.0549 -1.3657 C 0 0 0 0 0 0 0.3108 6.0509 -2.1036 C 0 0 0 0 0 0 -0.1544 7.0890 -2.5645 O 0 0 0 0 0 0 1.5918 5.7550 -2.2494 N 0 0 0 0 0 0 0.9886 2.0642 0.6791 C 0 0 0 0 0 0 0.9504 1.8633 1.9123 O 0 0 0 0 0 0 4.6314 4.4831 3.3357 O 0 0 0 0 0 0 7.6428 3.8351 0.5961 C 0 0 0 0 0 0 8.8977 5.9380 1.8983 H 0 0 0 0 0 0 8.8218 6.3217 0.1658 H 0 0 0 0 0 0 7.8339 7.2345 1.3229 H 0 0 0 0 0 0 2.6459 3.9327 1.9970 H 0 0 0 0 0 0 0.5651 3.2709 -1.9199 H 0 0 0 0 0 0 -0.8225 2.9729 -0.9469 H 0 0 0 0 0 0 -1.4716 4.9160 -1.9919 H 0 0 0 0 0 0 -0.9460 5.5185 -0.4458 H 0 0 0 0 0 0 1.9450 4.9585 -1.7119 H 0 0 0 0 0 0 2.2258 6.3832 -2.7066 H 0 0 0 0 0 0 5.3481 4.5204 3.9492 H 0 0 0 0 0 0 6.8301 3.1137 0.5026 H 0 0 0 0 0 0 8.2016 3.8525 -0.3400 H 0 0 0 0 0 0 8.3045 3.5026 1.3959 H 0 0 0 0 0 0 1.1728 1.1910 -0.1959 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC04177171 > 11_S_10_18_13_12 > -30.5596 > 8.35435e-05 > 1 > 11_S_10_18_13_12 > 11_S_10_18_13_12 > ZINC04177171-1652 $$$$ ZINC04179596 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.9884 3.2531 -1.3503 C 0 0 0 0 0 0 1.5428 3.0955 -0.9120 C 0 0 0 0 0 0 0.7276 2.1532 -1.5780 C 0 0 0 0 0 0 -0.6222 1.9922 -1.2111 C 0 0 0 0 0 0 -1.1457 2.7672 -0.1617 C 0 0 0 0 0 0 -0.3419 3.6966 0.5180 C 0 0 0 0 0 0 1.0064 3.8870 0.1370 C 0 0 0 0 0 0 1.8344 4.8305 0.8085 N 0 0 0 0 0 0 1.4747 6.0142 1.3330 C 0 0 0 0 0 0 0.3235 6.4593 1.3135 O 0 0 0 0 0 0 2.5773 6.8365 2.0059 C 0 0 0 0 0 0 3.5150 7.5523 1.0017 C 0 0 0 0 0 0 4.9727 7.0324 0.9703 C 0 0 0 0 0 0 5.0806 5.6335 0.3707 C 0 0 0 0 0 0 4.5189 4.7051 0.9928 O 0 0 0 0 0 0 -2.8642 2.6210 0.3045 S 0 0 0 0 0 0 -3.5476 1.6763 -0.5903 O 0 0 0 0 0 0 -2.9571 2.4825 1.7636 O 0 0 0 0 0 0 -3.4726 4.1662 -0.0585 N 0 0 0 0 0 0 3.2328 4.3031 -1.5154 H 0 0 0 0 0 0 3.6626 2.8657 -0.5861 H 0 0 0 0 0 0 3.1936 2.7203 -2.2777 H 0 0 0 0 0 0 1.1359 1.5570 -2.3807 H 0 0 0 0 0 0 -1.2556 1.2854 -1.7264 H 0 0 0 0 0 0 -0.7774 4.2579 1.3302 H 0 0 0 0 0 0 2.8558 4.6573 0.8109 H 0 0 0 0 0 0 2.0953 7.5801 2.6405 H 0 0 0 0 0 0 3.1416 6.1938 2.6827 H 0 0 0 0 0 0 3.1045 7.5044 -0.0089 H 0 0 0 0 0 0 3.5399 8.6126 1.2490 H 0 0 0 0 0 0 5.5916 7.7043 0.3757 H 0 0 0 0 0 0 5.4016 7.0160 1.9716 H 0 0 0 0 0 0 -2.9996 4.8498 0.5306 H 0 0 0 0 0 0 -4.4725 4.1658 0.1199 H 0 0 0 0 0 0 5.6596 5.5180 -0.7271 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC04179596 > -62.3138 > 8.79723e-05 > 1 > ZINC04179596-1653 $$$$ ZINC04181001 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.6109 2.6181 -0.0676 C 0 0 0 0 0 0 0.0945 1.3881 -0.6455 C 0 0 1 0 0 0 -0.2436 1.2429 -1.6737 H 0 0 0 0 0 0 1.6293 1.5185 -0.6047 C 0 0 0 0 0 0 1.7754 -0.9116 -0.3120 C 0 0 0 0 0 0 0.2354 -0.9723 -0.3536 C 0 0 2 0 0 0 -0.1068 -1.1219 -1.3797 H 0 0 0 0 0 0 -0.2743 0.2607 0.1399 O 0 0 0 0 0 0 -0.3273 -2.0985 0.5181 C 0 0 0 0 0 0 3.7400 0.3405 -1.2168 C 0 0 0 0 0 0 4.0662 0.4816 -2.7019 C 0 0 0 0 0 0 3.1268 0.3793 -3.4915 O 0 0 0 0 0 0 5.3458 0.7161 -3.0406 N 0 0 0 0 0 0 5.8962 0.9121 -4.3376 C 0 0 0 0 0 0 5.2866 0.4397 -5.5282 C 0 0 0 0 0 0 5.8948 0.6698 -6.7786 C 0 0 0 0 0 0 7.1154 1.3662 -6.8444 C 0 0 0 0 0 0 7.7428 1.8177 -5.6693 C 0 0 0 0 0 0 7.1351 1.5877 -4.4188 C 0 0 0 0 0 0 7.8952 1.6710 -8.4270 S 0 0 0 0 0 0 7.2436 0.8251 -9.4346 O 0 0 0 0 0 0 8.0494 3.1177 -8.6185 O 0 0 0 0 0 0 9.4550 1.0338 -8.2108 N 0 0 0 0 0 0 -0.3691 3.5185 -0.6334 H 0 0 0 0 0 0 -1.6942 2.4942 -0.0962 H 0 0 0 0 0 0 -0.3287 2.7896 0.9718 H 0 0 0 0 0 0 1.9611 1.7408 0.4114 H 0 0 0 0 0 0 1.9453 2.3519 -1.2353 H 0 0 0 0 0 0 2.1233 -0.8474 0.7209 H 0 0 0 0 0 0 2.1900 -1.8289 -0.7343 H 0 0 0 0 0 0 -0.0385 -1.9777 1.5629 H 0 0 0 0 0 0 -1.4173 -2.1122 0.4797 H 0 0 0 0 0 0 0.0246 -3.0751 0.1840 H 0 0 0 0 0 0 4.1538 1.1780 -0.6524 H 0 0 0 0 0 0 4.2203 -0.5677 -0.8483 H 0 0 0 0 0 0 6.0035 0.8342 -2.2840 H 0 0 0 0 0 0 4.3549 -0.1056 -5.5152 H 0 0 0 0 0 0 5.4296 0.3196 -7.6893 H 0 0 0 0 0 0 8.6836 2.3450 -5.7436 H 0 0 0 0 0 0 7.6309 1.9502 -3.5297 H 0 0 0 0 0 0 9.4099 0.0229 -8.3170 H 0 0 0 0 0 0 10.0586 1.4352 -8.9263 H 0 0 0 0 0 0 2.2640 0.2625 -1.0756 N 0 3 0 0 0 0 1.9867 0.1408 -2.0507 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 8 1 0 0 0 2 4 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04181001 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > -4.50053 > 9.70879e-05 > 1 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > 2_S_8_4_1_3 > 6_R_8_5_9_7 > ZINC04181001-1654 $$$$ ZINC04181011 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.9748 3.3654 0.7332 C 0 0 0 0 0 0 -2.1221 4.1562 0.9446 C 0 0 0 0 0 0 -3.3446 3.7883 0.3548 C 0 0 0 0 0 0 -3.4353 2.6243 -0.4302 C 0 0 0 0 0 0 -2.2882 1.8334 -0.6422 C 0 0 0 0 0 0 -1.0464 2.2027 -0.0766 C 0 0 0 0 0 0 0.0630 1.3506 -0.3385 N 0 0 0 0 0 0 1.3752 1.6251 -0.2356 C 0 0 0 0 0 0 1.8527 2.6947 0.1368 O 0 0 0 0 0 0 2.3617 0.5265 -0.6193 C 0 0 0 0 0 0 4.7462 0.2646 0.0627 C 0 0 0 0 0 0 6.0774 1.0188 0.2085 C 0 0 0 0 0 0 6.6039 1.5418 -1.1452 C 0 0 0 0 0 0 5.4973 2.3565 -1.8476 C 0 0 0 0 0 0 4.1822 1.5695 -1.9556 C 0 0 0 0 0 0 7.8313 2.4293 -0.9147 C 0 0 0 0 0 0 7.7353 3.4256 -0.2136 O 0 0 0 0 0 0 8.9805 2.0951 -1.4840 N 0 0 0 0 0 0 -4.7948 4.8028 0.6272 S 0 0 0 0 0 0 -4.5656 6.1361 0.0587 O 0 0 0 0 0 0 -5.9814 4.0111 0.2797 O 0 0 0 0 0 0 -4.8246 4.9844 2.3161 N 0 0 0 0 0 0 -0.0577 3.6776 1.2096 H 0 0 0 0 0 0 -2.0762 5.0493 1.5519 H 0 0 0 0 0 0 -4.3842 2.3509 -0.8702 H 0 0 0 0 0 0 -2.3799 0.9479 -1.2546 H 0 0 0 0 0 0 -0.1882 0.4432 -0.7020 H 0 0 0 0 0 0 2.2716 -0.2687 0.1226 H 0 0 0 0 0 0 2.1091 0.0959 -1.5897 H 0 0 0 0 0 0 4.3904 -0.0196 1.0548 H 0 0 0 0 0 0 4.8955 -0.6600 -0.4978 H 0 0 0 0 0 0 6.8227 0.3657 0.6667 H 0 0 0 0 0 0 5.9450 1.8489 0.9068 H 0 0 0 0 0 0 6.8826 0.6947 -1.7746 H 0 0 0 0 0 0 5.8322 2.6528 -2.8437 H 0 0 0 0 0 0 5.3155 3.2897 -1.3086 H 0 0 0 0 0 0 4.3102 0.7143 -2.6217 H 0 0 0 0 0 0 3.4192 2.2088 -2.4043 H 0 0 0 0 0 0 9.0850 1.2803 -2.0664 H 0 0 0 0 0 0 9.7700 2.7026 -1.3121 H 0 0 0 0 0 0 -5.4067 5.7913 2.5338 H 0 0 0 0 0 0 -5.2227 4.1427 2.7264 H 0 0 0 0 0 0 3.7294 1.1058 -0.6182 N 0 3 0 0 0 0 3.5913 1.9496 -0.0617 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04181011 > -41.2565 > 0.000115564 > 1 > ZINC04181011-1655 $$$$ ZINC04182026 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.6807 -1.5138 0.6621 C 0 0 0 0 0 0 -2.7689 -0.6518 1.2985 C 0 0 0 0 0 0 -1.6226 -0.1767 0.6260 C 0 0 0 0 0 0 -1.3794 -0.6198 -0.7126 C 0 0 0 0 0 0 -2.3176 -1.4642 -1.3437 C 0 0 0 0 0 0 -3.4708 -1.9229 -0.6725 C 0 0 0 0 0 0 -4.4349 -2.8176 -1.3462 N 0 3 0 0 0 0 -5.4320 -3.1664 -0.7200 O 0 0 0 0 0 0 -4.1973 -3.1773 -2.4944 O 0 5 0 0 0 0 -0.1644 -0.2507 -1.5135 C 0 0 0 0 0 0 0.9729 -0.5560 -1.0871 O 0 0 0 0 0 0 -0.8543 0.7072 1.3135 N 0 0 0 0 0 0 -0.5397 2.0360 0.8036 C 0 0 0 0 0 0 0.9258 2.1836 0.3389 C 0 0 0 0 0 0 1.4816 0.1890 1.8337 C 0 0 0 0 0 0 0.0444 0.2652 2.3626 C 0 0 0 0 0 0 3.2046 1.2270 0.4176 C 0 0 0 0 0 0 3.9615 2.5521 0.2728 C 0 0 0 0 0 0 3.9618 3.1969 1.5377 O 0 0 0 0 0 0 -4.5548 -1.8511 1.1993 H 0 0 0 0 0 0 -2.9708 -0.3316 2.3099 H 0 0 0 0 0 0 -2.1270 -1.7683 -2.3638 H 0 0 0 0 0 0 -1.2119 2.2905 -0.0190 H 0 0 0 0 0 0 -0.7485 2.7554 1.5962 H 0 0 0 0 0 0 1.0124 1.9161 -0.7110 H 0 0 0 0 0 0 1.1832 3.2424 0.3531 H 0 0 0 0 0 0 2.1571 -0.0209 2.6631 H 0 0 0 0 0 0 1.5720 -0.6723 1.1757 H 0 0 0 0 0 0 -0.0202 0.9567 3.2036 H 0 0 0 0 0 0 -0.2649 -0.7122 2.7377 H 0 0 0 0 0 0 3.8333 0.5319 0.9762 H 0 0 0 0 0 0 3.0340 0.7643 -0.5563 H 0 0 0 0 0 0 4.9845 2.3689 -0.0609 H 0 0 0 0 0 0 3.4936 3.1960 -0.4744 H 0 0 0 0 0 0 4.5503 3.9427 1.4980 H 0 0 0 0 0 0 -0.3163 0.4285 -2.5481 O 0 5 0 0 0 0 1.9347 1.4371 1.1521 N 0 3 0 0 0 0 2.2003 2.0795 1.8854 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 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 10 11 2 0 0 0 10 36 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 37 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 17 37 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 37 38 1 0 0 0 M CHG 4 7 1 9 -1 36 -1 37 1 M END > ZINC04182026 > -3.01137 > 0.000120857 > 1 > ZINC04182026-1656 $$$$ ZINC04182277 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.0151 5.0966 4.1716 C 0 0 0 0 0 0 -0.9557 4.5215 2.8238 N 0 0 0 0 0 0 -2.2239 3.9946 2.3125 C 0 0 0 0 0 0 0.5172 3.7681 2.3130 S 0 0 0 0 0 0 1.6022 4.6498 2.7712 O 0 0 0 0 0 0 0.3934 3.4762 0.8791 O 0 0 0 0 0 0 0.5889 2.2326 3.2887 C 0 0 0 0 0 0 1.4213 2.3003 4.4285 C 0 0 0 0 0 0 1.5695 1.2055 5.3046 C 0 0 0 0 0 0 0.8641 0.0180 5.0242 C 0 0 0 0 0 0 0.0278 -0.0656 3.8972 C 0 0 0 0 0 0 -0.1324 1.0274 3.0126 C 0 0 0 0 0 0 -0.9611 0.8414 1.9565 N 0 0 0 0 0 0 -0.3883 0.5940 0.6319 C 0 0 0 0 0 0 -1.3299 1.0561 -0.4916 C 0 0 0 0 0 0 -2.7091 0.3889 -0.3673 C 0 0 0 0 0 0 -3.2732 0.6667 1.0377 C 0 0 0 0 0 0 -2.2869 0.2407 2.1362 C 0 0 0 0 0 0 -3.6566 0.9014 -1.4565 C 0 0 0 0 0 0 -4.2039 1.9932 -1.3658 O 0 0 0 0 0 0 -3.8802 0.1168 -2.5024 N 0 0 0 0 0 0 2.4412 1.3022 6.4929 N 0 3 0 0 0 0 2.5729 0.3042 7.1936 O 0 0 0 0 0 0 2.9839 2.3763 6.7265 O 0 5 0 0 0 0 -0.1211 5.6895 4.3696 H 0 0 0 0 0 0 -1.8789 5.7539 4.2738 H 0 0 0 0 0 0 -1.0802 4.3076 4.9208 H 0 0 0 0 0 0 -2.5097 3.0974 2.8596 H 0 0 0 0 0 0 -3.0181 4.7348 2.4073 H 0 0 0 0 0 0 -2.1314 3.7412 1.2556 H 0 0 0 0 0 0 1.9560 3.2143 4.6395 H 0 0 0 0 0 0 0.9627 -0.8384 5.6764 H 0 0 0 0 0 0 -0.4870 -0.9967 3.7117 H 0 0 0 0 0 0 -0.1965 -0.4751 0.5302 H 0 0 0 0 0 0 0.5830 1.0788 0.5289 H 0 0 0 0 0 0 -1.4361 2.1416 -0.4595 H 0 0 0 0 0 0 -0.8841 0.8266 -1.4599 H 0 0 0 0 0 0 -2.5882 -0.6890 -0.4799 H 0 0 0 0 0 0 -3.5013 1.7271 1.1443 H 0 0 0 0 0 0 -4.2206 0.1429 1.1698 H 0 0 0 0 0 0 -2.6905 0.5160 3.1120 H 0 0 0 0 0 0 -2.1904 -0.8460 2.1322 H 0 0 0 0 0 0 -3.4244 -0.7758 -2.5881 H 0 0 0 0 0 0 -4.5007 0.4650 -3.2159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 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 31 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 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 > ZINC04182277 > -5.92508 > 0.000133276 > 1 > ZINC04182277-1657 $$$$ ZINC04195013 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.2099 9.1825 0.0063 C 0 0 0 0 0 0 -2.1890 7.3091 1.2464 C 0 0 0 0 0 0 -1.0542 6.2649 1.2453 C 0 0 0 0 0 0 -1.0424 5.4763 0.0145 N 0 0 0 0 0 0 -1.0790 6.2448 -1.2286 C 0 0 0 0 0 0 -2.2123 7.2906 -1.2245 C 0 0 0 0 0 0 -1.3910 4.1637 0.0286 C 0 0 0 0 0 0 -0.3857 3.1812 0.0441 C 0 0 0 0 0 0 -0.7008 1.8053 0.0590 C 0 0 0 0 0 0 -2.0650 1.3985 0.0466 C 0 0 0 0 0 0 -3.0728 2.3643 0.0454 C 0 0 0 0 0 0 -2.7267 3.7532 0.0352 C 0 0 0 0 0 0 -3.8303 4.5077 0.0361 N 0 0 0 0 0 0 -4.8718 3.5761 0.0543 O 0 0 0 0 0 0 -4.4079 2.2561 0.0654 N 0 0 0 0 0 0 -2.4543 -0.0178 0.0234 N 0 3 0 0 0 0 -1.9480 -0.7623 0.8561 O 0 0 0 0 0 0 -3.2349 -0.3815 -0.8476 O 0 5 0 0 0 0 0.3046 0.9007 0.0750 N 0 0 0 0 0 0 1.7423 1.1294 0.0123 C 0 0 0 0 0 0 2.5174 -0.1950 0.0001 C 0 0 0 0 0 0 4.0378 0.0055 -0.0684 C 0 0 0 0 0 0 4.6637 -1.2590 -0.0742 O 0 0 0 0 0 0 -3.1099 9.8281 0.8803 H 0 0 0 0 0 0 -3.1265 9.8148 -0.8792 H 0 0 0 0 0 0 -4.2127 8.7510 0.0190 H 0 0 0 0 0 0 -3.1545 6.8096 1.3426 H 0 0 0 0 0 0 -2.0870 7.9540 2.1209 H 0 0 0 0 0 0 -1.1526 5.6105 2.1145 H 0 0 0 0 0 0 -0.0864 6.7588 1.3504 H 0 0 0 0 0 0 -0.1130 6.7357 -1.3614 H 0 0 0 0 0 0 -1.1954 5.5764 -2.0848 H 0 0 0 0 0 0 -3.1801 6.7916 -1.2961 H 0 0 0 0 0 0 -2.1254 7.9223 -2.1102 H 0 0 0 0 0 0 0.6464 3.5009 0.0465 H 0 0 0 0 0 0 0.0460 -0.0718 0.2370 H 0 0 0 0 0 0 1.9808 1.7003 -0.8866 H 0 0 0 0 0 0 2.0529 1.7262 0.8715 H 0 0 0 0 0 0 2.2751 -0.7719 0.8943 H 0 0 0 0 0 0 2.1999 -0.7989 -0.8518 H 0 0 0 0 0 0 4.3156 0.5513 -0.9713 H 0 0 0 0 0 0 4.3911 0.5805 0.7889 H 0 0 0 0 0 0 5.6033 -1.1502 -0.1167 H 0 0 0 0 0 0 -2.1720 8.1249 0.0045 N 0 3 0 0 0 0 -1.2725 8.5844 -0.0075 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 6 44 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 3 16 1 18 -1 44 1 M END > ZINC04195013 > 102.755 > 0.000106652 > 1 > ZINC04195013-1658 $$$$ ZINC04195401 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.8148 2.3136 1.3632 C 0 0 0 0 0 0 0.8238 1.2979 1.9483 C 0 0 0 0 0 0 -0.2091 0.7405 0.5644 S 0 0 0 0 0 0 -1.5606 1.2942 0.7019 O 0 0 0 0 0 0 0.0264 -0.6937 0.3623 O 0 0 0 0 0 0 0.6732 1.6574 -0.7266 C 0 0 0 0 0 0 2.0430 1.9956 -0.1315 C 0 0 1 0 0 0 2.6470 1.0878 -0.1852 H 0 0 0 0 0 0 2.7533 3.1129 -0.9225 C 0 0 0 0 0 0 4.1371 3.3072 -0.4988 N 0 0 0 0 0 0 4.5184 4.1711 0.4449 C 0 0 0 0 0 0 3.7332 4.8565 1.0887 O 0 0 0 0 0 0 5.8419 4.2130 0.6162 N 0 0 0 0 0 0 6.5134 5.0291 1.6237 C 0 0 0 0 0 0 6.9082 6.4215 1.0910 C 0 0 1 0 0 0 7.4875 6.2963 0.1742 H 0 0 0 0 0 0 5.7137 7.3450 0.7627 C 0 0 0 0 0 0 6.2245 8.7797 0.5711 C 0 0 0 0 0 0 7.7411 8.9154 1.5581 S 0 0 0 0 0 0 7.4929 9.7587 2.7325 O 0 0 0 0 0 0 8.8635 9.1639 0.6461 O 0 0 0 0 0 0 7.7961 7.1807 2.0811 C 0 0 0 0 0 0 1.3881 3.3142 1.4520 H 0 0 0 0 0 0 2.7473 2.3208 1.9278 H 0 0 0 0 0 0 0.1814 1.7170 2.7217 H 0 0 0 0 0 0 1.3233 0.4158 2.3458 H 0 0 0 0 0 0 0.7147 1.0433 -1.6246 H 0 0 0 0 0 0 0.0824 2.5491 -0.9324 H 0 0 0 0 0 0 2.7694 2.8577 -1.9825 H 0 0 0 0 0 0 2.1957 4.0495 -0.8471 H 0 0 0 0 0 0 4.8375 2.7732 -0.9863 H 0 0 0 0 0 0 6.4283 3.6238 0.0485 H 0 0 0 0 0 0 5.8904 5.1229 2.5164 H 0 0 0 0 0 0 7.4078 4.4898 1.9373 H 0 0 0 0 0 0 5.1618 7.0054 -0.1138 H 0 0 0 0 0 0 5.0126 7.3289 1.5990 H 0 0 0 0 0 0 5.5175 9.5384 0.9043 H 0 0 0 0 0 0 6.4999 8.9852 -0.4621 H 0 0 0 0 0 0 7.4007 7.1500 3.0957 H 0 0 0 0 0 0 8.8342 6.8526 2.0939 H 0 0 0 0 0 0 1 7 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 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC04195401 > 7_R_6_9_1_8 > 15_R_22_14_17_16 > -130.292 > 0.000162828 > 1 > 7_R_6_9_1_8 > 15_R_22_14_17_16 > 7_R_6_9_1_8 > 15_R_22_14_17_16 > ZINC04195401-1659 $$$$ ZINC04196645 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.7747 1.9341 0.7986 C 0 0 0 0 0 0 -1.4484 2.3657 0.5476 O 0 0 0 0 0 0 -0.4439 1.4744 0.5993 C 0 0 0 0 0 0 -0.6060 0.2793 0.8538 O 0 0 0 0 0 0 0.8913 2.0783 0.3168 C 0 0 0 0 0 0 1.0448 3.4540 0.0203 C 0 0 0 0 0 0 2.3249 4.0019 -0.2339 C 0 0 0 0 0 0 3.4534 3.1544 -0.1941 C 0 0 0 0 0 0 3.3198 1.7796 0.0835 C 0 0 0 0 0 0 2.0355 1.2515 0.3504 C 0 0 0 0 0 0 4.5111 1.0047 0.1227 N 0 0 0 0 0 0 4.6526 -0.3201 -0.0492 C 0 0 0 0 0 0 3.7335 -1.1051 -0.2883 O 0 0 0 0 0 0 6.0660 -0.8951 0.0523 C 0 0 0 0 0 0 6.2507 -2.1779 -0.8052 C 0 0 1 0 0 0 5.9994 -1.9262 -1.8377 H 0 0 0 0 0 0 7.7122 -2.6514 -0.8292 C 0 0 0 0 0 0 8.6250 -1.8484 -0.7176 O 0 0 0 0 0 0 7.9575 -3.9626 -0.9592 N 0 0 0 0 0 0 6.9615 -5.0326 -1.0786 C 0 0 0 0 0 0 5.5117 -4.5096 -1.1861 C 0 0 0 0 0 0 2.5201 5.4487 -0.5420 C 0 0 0 0 0 0 3.6241 5.9459 -0.7695 O 0 0 0 0 0 0 1.3733 6.1489 -0.5458 O 0 0 0 0 0 0 1.4095 7.5386 -0.8220 C 0 0 0 0 0 0 -3.0797 1.1749 0.0772 H 0 0 0 0 0 0 -2.8644 1.5165 1.8023 H 0 0 0 0 0 0 -3.4615 2.7765 0.7176 H 0 0 0 0 0 0 0.1747 4.0952 -0.0077 H 0 0 0 0 0 0 4.4309 3.5745 -0.3880 H 0 0 0 0 0 0 1.9051 0.2081 0.5964 H 0 0 0 0 0 0 5.3574 1.5425 0.2423 H 0 0 0 0 0 0 6.7704 -0.1274 -0.2751 H 0 0 0 0 0 0 6.2930 -1.0917 1.1011 H 0 0 0 0 0 0 8.9368 -4.2233 -0.9844 H 0 0 0 0 0 0 7.0590 -5.6678 -0.1960 H 0 0 0 0 0 0 7.2027 -5.6657 -1.9349 H 0 0 0 0 0 0 4.8020 -5.2719 -0.8596 H 0 0 0 0 0 0 5.2692 -4.2836 -2.2267 H 0 0 0 0 0 0 2.0207 8.0653 -0.0877 H 0 0 0 0 0 0 1.8194 7.7273 -1.8151 H 0 0 0 0 0 0 0.4016 7.9517 -0.7853 H 0 0 0 0 0 0 5.3531 -3.2817 -0.3793 N 0 3 0 0 0 0 4.4040 -2.9178 -0.4392 H 0 0 0 0 0 0 5.5587 -3.4965 0.5846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 29 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 1 43 1 M END > ZINC04196645 > 15_S_43_17_14_16 > -18.36 > 8.30459e-05 > 1 > 15_S_43_17_14_16 > 15_S_43_17_14_16 > ZINC04196645-1660 $$$$ ZINC04196804 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.0745 2.7304 -0.9857 C 0 0 0 0 0 0 -5.9877 1.3532 -1.2657 C 0 0 0 0 0 0 -4.8911 0.6055 -0.7945 C 0 0 0 0 0 0 -3.8758 1.2287 -0.0378 C 0 0 0 0 0 0 -3.9628 2.6123 0.2304 C 0 0 0 0 0 0 -5.0596 3.3604 -0.2400 C 0 0 0 0 0 0 -2.6965 0.4100 0.4798 C 0 0 1 0 0 0 -2.9228 -0.6208 0.2118 H 0 0 0 0 0 0 -1.3581 0.7850 -0.2114 C 0 0 0 0 0 0 -1.2500 0.2118 -1.6223 C 0 0 0 0 0 0 -1.5334 -0.9998 -1.7642 O 0 0 0 0 0 0 -2.6347 0.4250 2.0228 C 0 0 0 0 0 0 -1.5779 -0.4121 2.5681 N 0 0 0 0 0 0 -1.3829 -1.7381 2.5362 C 0 0 0 0 0 0 -0.2772 -2.0638 3.1943 N 0 0 0 0 0 0 0.2077 -0.8527 3.6499 N 0 0 0 0 0 0 -0.5651 0.1309 3.2908 N 0 0 0 0 0 0 -2.4661 -2.8838 1.7641 S 0 0 0 0 0 0 -1.2762 -3.5042 0.5411 C 0 0 0 0 0 0 -1.9615 -4.2131 -0.6213 C 0 0 0 0 0 0 -2.2409 -5.4074 -0.5557 O 0 0 0 0 0 0 -2.2536 -3.4919 -1.6940 N 0 0 0 0 0 0 -6.9104 3.3050 -1.3557 H 0 0 0 0 0 0 -6.7532 0.8685 -1.8530 H 0 0 0 0 0 0 -4.8198 -0.4471 -1.0313 H 0 0 0 0 0 0 -3.1789 3.1057 0.7857 H 0 0 0 0 0 0 -5.1139 4.4197 -0.0384 H 0 0 0 0 0 0 -0.5043 0.3744 0.3242 H 0 0 0 0 0 0 -1.2131 1.8645 -0.2369 H 0 0 0 0 0 0 -2.4936 1.4430 2.3859 H 0 0 0 0 0 0 -3.5815 0.0736 2.4333 H 0 0 0 0 0 0 -0.6815 -2.6743 0.1554 H 0 0 0 0 0 0 -0.5827 -4.1889 1.0291 H 0 0 0 0 0 0 -1.9709 -2.4805 -1.7373 H 0 0 0 0 0 0 -2.7005 -3.9102 -2.4858 H 0 0 0 0 0 0 -0.8266 0.9651 -2.5201 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 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 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC04196804 > 7_R_12_4_9_8 > -66.028 > 8.95665e-05 > 1 > 7_R_12_4_9_8 > 7_R_12_4_9_8 > ZINC04196804-1661 $$$$ ZINC04199552 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.6367 -0.2657 -10.6496 C 0 0 0 0 0 0 4.7501 0.3650 -9.6298 C 0 0 0 0 0 0 3.7226 1.1768 -9.9011 N 0 0 0 0 0 0 3.1784 1.5351 -8.6662 N 0 0 0 0 0 0 3.9203 0.9081 -7.7486 C 0 0 0 0 0 0 4.8953 0.1814 -8.3101 N 0 0 0 0 0 0 5.8726 -0.6032 -7.6546 N 0 0 0 0 0 0 3.7864 0.9466 -6.3628 N 0 0 0 0 0 0 2.8229 1.6599 -5.7868 N 0 0 0 0 0 0 2.7506 1.7641 -4.5014 C 0 0 0 0 0 0 3.7382 1.2903 -3.5031 C 0 0 0 0 0 0 5.1242 1.4650 -3.7236 C 0 0 0 0 0 0 6.0789 1.0268 -2.7816 C 0 0 0 0 0 0 5.6261 0.4290 -1.5868 C 0 0 0 0 0 0 4.2490 0.2723 -1.3416 C 0 0 0 0 0 0 3.2892 0.7022 -2.2927 C 0 0 0 0 0 0 1.9282 0.5708 -2.0990 O 0 0 0 0 0 0 1.4604 -0.0157 -0.8926 C 0 0 0 0 0 0 7.5219 1.1852 -3.0482 N 0 3 0 0 0 0 7.8640 1.5056 -4.1821 O 0 0 0 0 0 0 8.3067 0.9670 -2.1317 O 0 5 0 0 0 0 5.5859 -1.3512 -10.5685 H 0 0 0 0 0 0 5.3238 0.0258 -11.6523 H 0 0 0 0 0 0 6.6672 0.0543 -10.4974 H 0 0 0 0 0 0 6.4080 0.0209 -7.0676 H 0 0 0 0 0 0 5.3795 -1.2559 -7.0628 H 0 0 0 0 0 0 4.4219 0.3844 -5.8241 H 0 0 0 0 0 0 1.8617 2.2519 -4.0990 H 0 0 0 0 0 0 5.4617 1.9599 -4.6235 H 0 0 0 0 0 0 6.3395 0.0889 -0.8492 H 0 0 0 0 0 0 3.9557 -0.1853 -0.4091 H 0 0 0 0 0 0 0.3706 -0.0385 -0.9044 H 0 0 0 0 0 0 1.8088 -1.0439 -0.7867 H 0 0 0 0 0 0 1.7671 0.5640 -0.0210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04199552 > 32.783 > 4.50662e-05 > 1 > ZINC04199552-1662 $$$$ ZINC04204632 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.4379 -0.9312 -0.1804 C 0 0 0 0 0 0 0.0530 -0.3720 -0.4757 C 0 0 0 0 0 0 -0.7730 -1.0770 -1.0464 O 0 0 0 0 0 0 -0.1583 0.9030 -0.1119 N 0 0 0 0 0 0 -1.3591 1.6514 -0.2260 C 0 0 0 0 0 0 -1.2524 3.0390 -0.4434 C 0 0 0 0 0 0 -2.4072 3.8392 -0.5204 C 0 0 0 0 0 0 -3.6946 3.2733 -0.3552 C 0 0 0 0 0 0 -3.7981 1.8763 -0.1246 C 0 0 0 0 0 0 -2.6388 1.0755 -0.0624 C 0 0 0 0 0 0 -5.3743 1.0547 0.1913 S 0 0 0 0 0 0 -6.4785 1.8296 -0.3938 O 0 0 0 0 0 0 -5.2178 -0.3703 -0.1399 O 0 0 0 0 0 0 -5.4716 1.1591 1.8920 N 0 0 1 0 0 0 -5.7092 2.4606 2.4901 C 0 0 0 0 0 0 -6.8975 2.3364 3.4246 C 0 0 0 0 0 0 -7.4892 1.2305 3.3984 O 0 0 0 0 0 0 -4.8270 4.0513 -0.4272 O 0 0 0 0 0 0 -4.7548 5.3623 0.1125 C 0 0 0 0 0 0 1.6603 -0.8606 0.8842 H 0 0 0 0 0 0 1.4890 -1.9819 -0.4679 H 0 0 0 0 0 0 2.1983 -0.3875 -0.7404 H 0 0 0 0 0 0 0.6409 1.3996 0.2455 H 0 0 0 0 0 0 -0.2845 3.5024 -0.5649 H 0 0 0 0 0 0 -2.2912 4.8946 -0.7110 H 0 0 0 0 0 0 -2.7542 0.0203 0.1408 H 0 0 0 0 0 0 -6.3311 0.6922 2.2407 H 0 0 0 0 0 0 -4.8315 2.7920 3.0416 H 0 0 0 0 0 0 -5.9555 3.2057 1.7361 H 0 0 0 0 0 0 -5.7659 5.7359 0.2753 H 0 0 0 0 0 0 -4.2410 5.3750 1.0751 H 0 0 0 0 0 0 -4.2559 6.0478 -0.5725 H 0 0 0 0 0 0 -7.1675 3.3160 4.1475 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC04204632 > -40.4475 > 0.000130957 > 1 > 14_R_11_15_27 > 14_R_11_15_27 > ZINC04204632-1663 $$$$ ZINC04212351 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 1.3045 2.2333 0.1650 C 0 0 0 0 0 0 -0.0610 1.5474 -0.0482 C 0 0 0 0 0 0 -0.5699 1.9031 -1.4570 C 0 0 0 0 0 0 -1.0782 2.0650 0.9894 C 0 0 0 0 0 0 0.4686 -0.5305 1.3204 C 0 0 0 0 0 0 0.8126 -2.0090 1.0891 C 0 0 2 0 0 0 -0.0906 -2.5662 0.8292 H 0 0 0 0 0 0 1.3948 -2.6398 2.3407 C 0 0 0 0 0 0 2.7782 -2.8917 2.4872 C 0 0 0 0 0 0 3.2704 -3.4620 3.6787 C 0 0 0 0 0 0 2.3893 -3.7598 4.7376 C 0 0 0 0 0 0 1.0135 -3.4853 4.6101 C 0 0 0 0 0 0 0.5194 -2.9532 3.3981 C 0 0 0 0 0 0 0.2015 -3.7868 5.7314 N 0 0 0 0 0 0 -1.0136 -3.3136 6.0268 C 0 0 0 0 0 0 -1.6743 -2.5546 5.3290 O 0 0 0 0 0 0 -1.4770 -3.7398 7.1866 N 0 0 0 0 0 0 2.8551 -4.3075 5.8999 O 0 0 0 0 0 0 1.6764 -2.0509 -0.0313 O 0 0 0 0 0 0 2.0646 1.8537 -0.5199 H 0 0 0 0 0 0 1.2318 3.3088 -0.0075 H 0 0 0 0 0 0 1.6834 2.1151 1.1805 H 0 0 0 0 0 0 -1.5445 1.4586 -1.6658 H 0 0 0 0 0 0 -0.6841 2.9825 -1.5762 H 0 0 0 0 0 0 0.1181 1.5709 -2.2365 H 0 0 0 0 0 0 -0.7431 1.9102 2.0160 H 0 0 0 0 0 0 -1.2381 3.1393 0.8779 H 0 0 0 0 0 0 -2.0534 1.5873 0.8826 H 0 0 0 0 0 0 1.3479 -0.0240 1.7187 H 0 0 0 0 0 0 -0.3251 -0.4316 2.0628 H 0 0 0 0 0 0 3.4765 -2.6510 1.6981 H 0 0 0 0 0 0 4.3286 -3.6587 3.7745 H 0 0 0 0 0 0 -0.5370 -2.7718 3.2713 H 0 0 0 0 0 0 0.6925 -4.3312 6.4241 H 0 0 0 0 0 0 -0.9652 -4.3656 7.7837 H 0 0 0 0 0 0 -2.3907 -3.4056 7.4504 H 0 0 0 0 0 0 3.7891 -4.4557 5.9111 H 0 0 0 0 0 0 1.9791 -2.9480 -0.1339 H 0 0 0 0 0 0 0.0681 0.0693 0.0297 N 0 3 0 0 0 0 0.7911 -0.2570 -0.6052 H 0 0 0 0 0 0 -0.7963 -0.3629 -0.2589 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 39 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 M CHG 1 39 1 M END > ZINC04212351 > 6_S_19_5_8_7 > -61.4081 > 9.16536e-05 > 1 > 6_S_19_5_8_7 > 6_S_19_5_8_7 > ZINC04212351-1664 $$$$ ZINC04213610 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -6.1118 0.0738 8.2501 C 0 0 0 0 0 0 -5.7089 1.3305 7.4633 C 0 0 0 0 0 0 -4.2363 2.3352 9.2113 C 0 0 0 0 0 0 -3.0228 3.2570 9.1897 C 0 0 0 0 0 0 -3.1020 3.9023 7.8094 C 0 0 0 0 0 0 -3.8186 2.8681 6.9147 C 0 0 1 0 0 0 -4.6676 3.3734 6.4465 H 0 0 0 0 0 0 -2.9082 2.2621 5.8141 C 0 0 0 0 0 0 -2.5901 3.2527 4.6872 C 0 0 0 0 0 0 -3.3249 4.2221 4.5333 O 0 0 0 0 0 0 -1.5169 2.9796 3.9275 N 0 0 0 0 0 0 -0.9881 3.6885 2.8140 C 0 0 0 0 0 0 -1.3761 4.9989 2.4441 C 0 0 0 0 0 0 -0.7944 5.6082 1.3192 C 0 0 0 0 0 0 0.1842 4.9367 0.5651 C 0 0 0 0 0 0 0.5837 3.6390 0.9391 C 0 0 0 0 0 0 0.0019 3.0067 2.0679 C 0 0 0 0 0 0 0.3424 1.7399 2.5009 O 0 0 0 0 0 0 1.3111 1.0148 1.7539 C 0 0 0 0 0 0 -1.2904 7.2676 0.8695 S 0 0 0 0 0 0 -2.1632 7.2102 -0.3086 O 0 0 0 0 0 0 -1.6986 7.9688 2.0933 O 0 0 0 0 0 0 0.1634 7.9958 0.3741 N 0 0 0 0 0 0 -6.1917 0.2656 9.3209 H 0 0 0 0 0 0 -7.0881 -0.2855 7.9199 H 0 0 0 0 0 0 -5.4034 -0.7426 8.1034 H 0 0 0 0 0 0 -6.4480 2.1206 7.6119 H 0 0 0 0 0 0 -5.7263 1.0925 6.3980 H 0 0 0 0 0 0 -4.1325 1.5322 9.9429 H 0 0 0 0 0 0 -5.1255 2.9128 9.4736 H 0 0 0 0 0 0 -2.1034 2.6756 9.2795 H 0 0 0 0 0 0 -3.0312 3.9891 9.9994 H 0 0 0 0 0 0 -2.1189 4.1974 7.4380 H 0 0 0 0 0 0 -3.7006 4.8142 7.8622 H 0 0 0 0 0 0 -3.4008 1.4093 5.3453 H 0 0 0 0 0 0 -1.9773 1.8936 6.2478 H 0 0 0 0 0 0 -1.0211 2.1169 4.1020 H 0 0 0 0 0 0 -2.1127 5.5654 2.9929 H 0 0 0 0 0 0 0.6197 5.4211 -0.2974 H 0 0 0 0 0 0 1.3382 3.1527 0.3395 H 0 0 0 0 0 0 1.4605 0.0360 2.2095 H 0 0 0 0 0 0 2.2756 1.5247 1.7487 H 0 0 0 0 0 0 0.9834 0.8514 0.7261 H 0 0 0 0 0 0 0.6819 8.2847 1.2004 H 0 0 0 0 0 0 -0.0695 8.8044 -0.1997 H 0 0 0 0 0 0 -4.3533 1.8202 7.8276 N 0 3 2 0 0 0 -3.7179 1.0374 7.7642 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 27 1 0 0 0 2 28 1 0 0 0 2 46 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 46 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 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 46 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04213610 > 6_S_46_8_5_7 > 46_R_6_3_2_47 > 16.2862 > 0.000152715 > 1 > 6_S_46_8_5_7 > 46_R_6_3_2_47 > 6_S_46_8_5_7 > 46_R_6_3_2_47 > ZINC04213610-1665 $$$$ ZINC04215886 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -1.4693 2.0278 0.3531 C 0 0 0 0 0 0 -1.9500 0.7335 1.0211 C 0 0 0 0 0 0 -1.0208 -0.4369 0.7345 C 0 0 0 0 0 0 -1.2836 -1.2348 -0.3978 C 0 0 0 0 0 0 -0.4583 -2.3290 -0.7069 C 0 0 0 0 0 0 0.6355 -2.6366 0.1202 C 0 0 0 0 0 0 0.9217 -1.8493 1.2552 C 0 0 0 0 0 0 0.0987 -0.7289 1.5579 C 0 0 0 0 0 0 0.3457 0.0585 2.7121 N 0 0 0 0 0 0 1.3228 0.9707 2.8397 C 0 0 0 0 0 0 2.0910 1.2695 1.9282 O 0 0 0 0 0 0 1.4902 1.6325 4.2051 C 0 0 0 0 0 0 -0.6476 2.9985 4.1285 C 0 0 0 0 0 0 -1.3304 2.0460 5.1043 C 0 0 0 0 0 0 -1.5370 2.4664 6.2574 O 0 0 0 0 0 0 1.3446 3.8098 5.3866 C 0 0 0 0 0 0 2.3120 4.7718 4.7096 C 0 0 0 0 0 0 2.1554 4.9511 3.4783 O 0 0 0 0 0 0 2.1010 -2.2535 2.1314 C 0 0 0 0 0 0 1.6606 -2.9925 3.4016 C 0 0 0 0 0 0 -0.4692 2.2996 0.6919 H 0 0 0 0 0 0 -1.4297 1.9178 -0.7306 H 0 0 0 0 0 0 -2.1382 2.8571 0.5826 H 0 0 0 0 0 0 -2.9502 0.4893 0.6624 H 0 0 0 0 0 0 -2.0626 0.8736 2.0948 H 0 0 0 0 0 0 -2.1252 -1.0070 -1.0350 H 0 0 0 0 0 0 -0.6682 -2.9363 -1.5748 H 0 0 0 0 0 0 1.2547 -3.4882 -0.1187 H 0 0 0 0 0 0 -0.3703 0.0478 3.4473 H 0 0 0 0 0 0 1.1650 0.9669 5.0051 H 0 0 0 0 0 0 2.5618 1.7717 4.3543 H 0 0 0 0 0 0 -1.0232 4.0124 4.2715 H 0 0 0 0 0 0 -0.9104 2.7314 3.1069 H 0 0 0 0 0 0 0.5573 4.3902 5.8686 H 0 0 0 0 0 0 1.8388 3.2240 6.1622 H 0 0 0 0 0 0 2.7712 -2.8939 1.5577 H 0 0 0 0 0 0 2.6969 -1.3787 2.3870 H 0 0 0 0 0 0 2.5220 -3.2806 4.0036 H 0 0 0 0 0 0 1.0171 -2.3670 4.0211 H 0 0 0 0 0 0 1.1048 -3.8973 3.1550 H 0 0 0 0 0 0 0.8307 2.9636 4.2939 N 0 3 0 0 0 0 1.2342 3.5413 3.5464 H 0 0 0 0 0 0 -1.5373 0.8807 4.7017 O 0 5 0 0 0 0 3.2117 5.2668 5.4117 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 41 42 1 0 0 0 M CHG 3 41 1 43 -1 44 -1 M END > ZINC04215886 > -135.801 > 5.30654e-05 > 1 > ZINC04215886-1666 $$$$ ZINC04216115 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.2295 0.9337 5.5013 C 0 0 0 0 0 0 2.6019 0.4069 6.1237 S 0 0 0 0 0 0 2.1488 1.4227 7.0826 O 0 0 0 0 0 0 2.7210 -1.0000 6.5289 O 0 0 0 0 0 0 1.5368 0.4849 4.6898 C 0 0 0 0 0 0 1.4007 -0.6394 3.8583 C 0 0 0 0 0 0 0.5847 -0.5599 2.7142 C 0 0 0 0 0 0 -0.0915 0.6392 2.3846 C 0 0 0 0 0 0 0.0813 1.7822 3.2205 C 0 0 0 0 0 0 0.8895 1.6902 4.3728 C 0 0 0 0 0 0 -0.5213 3.0863 2.9144 N 0 3 0 0 0 0 -0.0913 3.7041 1.9469 O 0 0 0 0 0 0 -1.3712 3.5089 3.6915 O 0 5 0 0 0 0 -0.8882 0.6379 1.2893 N 0 0 0 0 0 0 -0.4540 0.0866 0.0048 C 0 0 0 0 0 0 -0.8021 1.0337 -1.1540 C 0 0 0 0 0 0 -2.3028 1.3773 -1.1610 C 0 0 0 0 0 0 -2.6820 1.9693 0.2077 C 0 0 0 0 0 0 -2.3050 1.0062 1.3443 C 0 0 0 0 0 0 -2.6408 2.3540 -2.2912 C 0 0 0 0 0 0 -2.0387 3.4115 -2.4223 O 0 0 0 0 0 0 -3.6079 2.0175 -3.1345 N 0 0 0 0 0 0 4.1524 1.9473 5.1143 H 0 0 0 0 0 0 4.9322 0.9078 6.3317 H 0 0 0 0 0 0 4.5521 0.2472 4.7219 H 0 0 0 0 0 0 1.9083 -1.5596 4.1112 H 0 0 0 0 0 0 0.4641 -1.4391 2.0980 H 0 0 0 0 0 0 1.0182 2.5522 5.0118 H 0 0 0 0 0 0 -0.9303 -0.8832 -0.1464 H 0 0 0 0 0 0 0.6230 -0.0889 0.0097 H 0 0 0 0 0 0 -0.2123 1.9479 -1.0598 H 0 0 0 0 0 0 -0.5136 0.5809 -2.1033 H 0 0 0 0 0 0 -2.8653 0.4549 -1.3089 H 0 0 0 0 0 0 -2.1766 2.9260 0.3522 H 0 0 0 0 0 0 -3.7509 2.1825 0.2443 H 0 0 0 0 0 0 -2.5641 1.4460 2.3081 H 0 0 0 0 0 0 -2.9003 0.0954 1.2644 H 0 0 0 0 0 0 -4.1101 1.1522 -3.0308 H 0 0 0 0 0 0 -3.8223 2.6691 -3.8727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 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 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC04216115 > -33.9511 > 8.86764e-05 > 1 > ZINC04216115-1667 $$$$ ZINC04216736 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 1.3935 1.4222 1.2599 C 0 0 0 0 0 0 0.4437 2.0175 0.2330 C 0 0 0 0 0 0 0.3973 3.4216 0.1080 C 0 0 0 0 0 0 -0.4238 4.0264 -0.8590 C 0 0 0 0 0 0 -1.1988 3.2281 -1.7171 C 0 0 0 0 0 0 -1.1721 1.8232 -1.6024 C 0 0 0 0 0 0 -0.3697 1.2072 -0.6082 C 0 0 0 0 0 0 -0.3490 -0.2122 -0.5282 N 0 0 0 0 0 0 -0.6847 -0.9534 0.5420 C 0 0 0 0 0 0 -1.1212 -0.4809 1.5889 O 0 0 0 0 0 0 -0.4986 -2.4639 0.4321 C 0 0 0 0 0 0 -2.6038 -2.8618 -0.9222 C 0 0 0 0 0 0 -1.8052 -3.0797 -2.2038 C 0 0 0 0 0 0 -1.8583 -4.2102 -2.7215 O 0 0 0 0 0 0 -1.6905 -4.6326 0.5749 C 0 0 0 0 0 0 -2.1561 -4.7623 2.0181 C 0 0 0 0 0 0 -2.9319 -3.8707 2.4358 O 0 0 0 0 0 0 -2.0165 0.9973 -2.5571 C 0 0 0 0 0 0 1.8754 0.5236 0.8753 H 0 0 0 0 0 0 2.1810 2.1277 1.5235 H 0 0 0 0 0 0 0.8527 1.1662 2.1710 H 0 0 0 0 0 0 1.0015 4.0433 0.7517 H 0 0 0 0 0 0 -0.4507 5.1021 -0.9500 H 0 0 0 0 0 0 -1.8159 3.7002 -2.4672 H 0 0 0 0 0 0 -0.3038 -0.7237 -1.4138 H 0 0 0 0 0 0 0.2068 -2.7210 -0.3584 H 0 0 0 0 0 0 -0.0313 -2.7896 1.3623 H 0 0 0 0 0 0 -3.5107 -3.4676 -0.9385 H 0 0 0 0 0 0 -2.9434 -1.8280 -0.8714 H 0 0 0 0 0 0 -2.3511 -5.2301 -0.0541 H 0 0 0 0 0 0 -0.6773 -5.0125 0.4388 H 0 0 0 0 0 0 -2.6183 0.2695 -2.0140 H 0 0 0 0 0 0 -2.6969 1.6214 -3.1355 H 0 0 0 0 0 0 -1.3768 0.4610 -3.2585 H 0 0 0 0 0 0 -1.7870 -3.1917 0.2773 N 0 3 0 0 0 0 -2.3480 -2.9621 1.1053 H 0 0 0 0 0 0 -1.0888 -2.1311 -2.5912 O 0 5 0 0 0 0 -1.6886 -5.6997 2.6894 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 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 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 12 35 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 35 36 1 0 0 0 M CHG 3 35 1 37 -1 38 -1 M END > ZINC04216736 > -139.336 > 7.38871e-05 > 1 > ZINC04216736-1668 $$$$ ZINC04216952 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.5614 1.0544 0.3728 C 0 0 0 0 0 0 1.2485 1.5592 0.0075 C 0 0 0 0 0 0 0.2375 0.8102 -0.2877 N 0 0 0 0 0 0 1.1997 2.9536 -0.0133 N 0 0 0 0 0 0 2.2955 3.8021 0.1542 C 0 0 0 0 0 0 3.4665 3.3106 0.4104 N 0 0 0 0 0 0 3.6069 1.9141 0.5459 C 0 0 0 0 0 0 4.8989 1.5232 0.8997 N 0 0 0 0 0 0 5.1894 0.3191 1.6754 C 0 0 0 0 0 0 5.9956 -0.6887 0.8404 C 0 0 0 0 0 0 7.2873 -0.0432 0.3144 C 0 0 0 0 0 0 6.9609 1.2579 -0.4364 C 0 0 0 0 0 0 6.1071 2.2028 0.4279 C 0 0 0 0 0 0 2.0842 5.1574 0.0416 N 0 0 0 0 0 0 -0.0369 3.5379 -0.4070 O 0 0 0 0 0 0 -0.8825 4.1459 0.9092 S 0 0 0 0 0 0 -2.2890 4.0398 0.4968 O 0 0 0 0 0 0 -0.4991 3.3015 2.0513 O 0 0 0 0 0 0 2.7349 -0.0028 0.4843 H 0 0 0 0 0 0 0.4761 -0.1594 -0.1915 H 0 0 0 0 0 0 5.7583 0.6099 2.5594 H 0 0 0 0 0 0 4.2740 -0.1377 2.0513 H 0 0 0 0 0 0 5.3868 -1.0334 0.0034 H 0 0 0 0 0 0 6.2301 -1.5684 1.4400 H 0 0 0 0 0 0 7.8184 -0.7349 -0.3396 H 0 0 0 0 0 0 7.9530 0.1758 1.1500 H 0 0 0 0 0 0 6.4156 1.0262 -1.3525 H 0 0 0 0 0 0 7.8790 1.7603 -0.7412 H 0 0 0 0 0 0 5.8623 3.0919 -0.1540 H 0 0 0 0 0 0 6.6748 2.5500 1.2915 H 0 0 0 0 0 0 2.7608 5.8101 0.3883 H 0 0 0 0 0 0 1.1246 5.4865 0.2261 H 0 0 0 0 0 0 -0.3845 5.5309 0.9864 O 0 5 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04216952 > -49.293 > 7.81363e-05 > 1 > ZINC04216952-1669 $$$$ ZINC04218205 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.1699 1.7093 -0.2787 C 0 0 0 0 0 0 1.3926 3.0016 0.2328 C 0 0 0 0 0 0 0.3210 3.7480 0.7692 C 0 0 0 0 0 0 -0.9750 3.1869 0.7832 C 0 0 0 0 0 0 -1.2092 1.8920 0.2598 C 0 0 0 0 0 0 -0.1240 1.1555 -0.2610 C 0 0 0 0 0 0 -2.4840 1.2611 0.2748 N 0 0 0 0 0 0 -3.6960 1.8390 0.3245 C 0 0 0 0 0 0 -3.9091 3.0518 0.3035 O 0 0 0 0 0 0 -4.9175 0.9256 0.3831 C 0 0 0 0 0 0 -6.6247 1.7812 1.9877 C 0 0 0 0 0 0 -7.7620 2.8068 2.1365 C 0 0 0 0 0 0 -8.7759 2.5012 1.1872 O 0 0 0 0 0 0 -8.3292 2.6014 -0.1592 C 0 0 0 0 0 0 -7.2058 1.5737 -0.3879 C 0 0 0 0 0 0 0.5534 5.1134 1.3238 C 0 0 0 0 0 0 -0.0954 5.5114 2.3637 N 0 0 0 0 0 0 0.2774 6.8617 2.6758 O 0 0 0 0 0 0 1.4449 5.9132 0.6506 N 0 0 0 0 0 0 1.9972 1.1401 -0.6787 H 0 0 0 0 0 0 2.3934 3.4097 0.2307 H 0 0 0 0 0 0 -1.7751 3.7708 1.2129 H 0 0 0 0 0 0 -0.2670 0.1601 -0.6563 H 0 0 0 0 0 0 -2.4544 0.2552 0.2011 H 0 0 0 0 0 0 -4.9820 0.3821 -0.5610 H 0 0 0 0 0 0 -4.8052 0.1861 1.1780 H 0 0 0 0 0 0 -6.9865 0.7858 2.2524 H 0 0 0 0 0 0 -5.8181 2.0244 2.6820 H 0 0 0 0 0 0 -7.3994 3.8264 1.9928 H 0 0 0 0 0 0 -8.1868 2.7581 3.1399 H 0 0 0 0 0 0 -7.9879 3.6163 -0.3715 H 0 0 0 0 0 0 -9.1671 2.4011 -0.8281 H 0 0 0 0 0 0 -6.8211 1.6735 -1.4045 H 0 0 0 0 0 0 -7.6027 0.5612 -0.2926 H 0 0 0 0 0 0 -0.1437 6.9936 3.5132 H 0 0 0 0 0 0 1.8974 5.7041 -0.2221 H 0 0 0 0 0 0 1.5744 6.8533 0.9994 H 0 0 0 0 0 0 -6.1129 1.7800 0.5943 N 0 3 0 0 0 0 -5.7089 2.7035 0.4274 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 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 10 26 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04218205 > -9.93805 > 8.57922e-05 > 1 > ZINC04218205-1670 $$$$ ZINC04218851 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 4.4082 -0.8168 3.4258 C 0 0 0 0 0 0 2.9845 -0.3117 3.3021 C 0 0 0 0 0 0 2.0933 -0.2899 4.3924 C 0 0 0 0 0 0 0.7982 0.1949 4.1272 C 0 0 0 0 0 0 0.4433 0.6252 2.9043 N 0 0 0 0 0 0 1.3752 0.5557 1.9653 C 0 0 0 0 0 0 2.6183 0.1213 2.0841 N 0 0 0 0 0 0 0.9417 1.1214 0.3374 S 0 0 0 0 0 0 -0.8485 1.4169 0.5229 C 0 0 0 0 0 0 -1.5370 1.8412 -0.7707 C 0 0 0 0 0 0 -2.7228 2.1475 -0.7864 O 0 0 0 0 0 0 -0.8126 1.8674 -1.8839 N 0 0 0 0 0 0 -0.2766 0.2684 5.1933 C 0 0 0 0 0 0 2.5106 -0.7640 5.7890 C 0 0 0 0 0 0 2.2547 -2.2678 6.0296 C 0 0 0 0 0 0 2.6825 -2.7297 7.4274 C 0 0 0 0 0 0 3.1578 -1.8813 8.2138 O 0 0 0 0 0 0 4.4230 -1.8085 3.8773 H 0 0 0 0 0 0 4.8910 -0.8832 2.4510 H 0 0 0 0 0 0 4.9929 -0.1438 4.0519 H 0 0 0 0 0 0 -1.0096 2.1880 1.2768 H 0 0 0 0 0 0 -1.3263 0.5068 0.8871 H 0 0 0 0 0 0 0.1630 1.6121 -1.8159 H 0 0 0 0 0 0 -1.2461 2.1424 -2.7482 H 0 0 0 0 0 0 -0.3852 -0.6945 5.6920 H 0 0 0 0 0 0 -0.0140 1.0160 5.9410 H 0 0 0 0 0 0 -1.2423 0.5370 4.7655 H 0 0 0 0 0 0 3.5656 -0.5459 5.9570 H 0 0 0 0 0 0 1.9908 -0.1828 6.5511 H 0 0 0 0 0 0 1.1983 -2.5040 5.9137 H 0 0 0 0 0 0 2.7953 -2.8728 5.3035 H 0 0 0 0 0 0 2.5204 -3.9417 7.6794 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04218851 > -146.892 > 6.42148e-05 > 1 > ZINC04218851-1671 $$$$ ZINC04222228 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.7685 1.7422 -0.2613 C 0 0 0 0 0 0 1.2985 2.0119 -0.0221 C 0 0 0 0 0 0 0.0340 1.1691 0.0641 C 0 0 0 0 0 0 0.1603 -0.0529 0.0660 O 0 0 0 0 0 0 -1.1463 1.7957 0.1317 N 0 0 0 0 0 0 -2.4372 1.1100 0.1510 C 0 0 1 0 0 0 -2.3840 0.2429 -0.5117 H 0 0 0 0 0 0 -2.8089 0.6501 1.5592 C 0 0 0 0 0 0 -4.1463 -0.1051 1.5581 C 0 0 0 0 0 0 -5.2498 0.5456 0.8100 N 0 0 0 0 0 0 -4.9410 1.3701 -0.3830 C 0 0 1 0 0 0 -5.6587 2.1908 -0.4424 H 0 0 0 0 0 0 -3.5494 2.0509 -0.3142 C 0 0 0 0 0 0 -5.1171 0.5189 -1.6542 C 0 0 0 0 0 0 -4.1584 0.2413 -2.3691 O 0 0 0 0 0 0 -6.3499 0.1082 -1.9651 N 0 0 0 0 0 0 -7.5395 0.4580 -1.2764 C 0 0 0 0 0 0 -8.6721 0.7270 -2.0750 C 0 0 0 0 0 0 -9.8964 1.0866 -1.4844 C 0 0 0 0 0 0 -10.0034 1.1635 -0.0856 C 0 0 0 0 0 0 -8.8864 0.8742 0.7195 C 0 0 0 0 0 0 -7.6417 0.5254 0.1461 C 0 0 0 0 0 0 -6.5189 0.1347 1.0807 C 0 0 0 0 0 0 -6.7948 -0.5326 2.0781 O 0 0 0 0 0 0 3.8418 2.5139 -1.0292 H 0 0 0 0 0 0 3.9726 2.2002 0.7078 H 0 0 0 0 0 0 4.5451 1.0003 -0.4533 H 0 0 0 0 0 0 1.2077 2.7456 -0.8246 H 0 0 0 0 0 0 1.4377 2.5463 0.9190 H 0 0 0 0 0 0 -1.1774 2.8050 0.1319 H 0 0 0 0 0 0 -2.0349 -0.0021 1.9666 H 0 0 0 0 0 0 -2.8758 1.5054 2.2334 H 0 0 0 0 0 0 -4.4234 -0.2779 2.6003 H 0 0 0 0 0 0 -3.9974 -1.0943 1.1215 H 0 0 0 0 0 0 -3.6156 2.9024 0.3646 H 0 0 0 0 0 0 -3.3014 2.4743 -1.2894 H 0 0 0 0 0 0 -6.4440 -0.3688 -2.8497 H 0 0 0 0 0 0 -8.6115 0.6707 -3.1528 H 0 0 0 0 0 0 -10.7568 1.2965 -2.1040 H 0 0 0 0 0 0 -10.9471 1.4263 0.3721 H 0 0 0 0 0 0 -8.9924 0.9034 1.7957 H 0 0 0 0 0 0 2.4367 1.1051 -0.2766 N 0 3 0 0 0 0 2.3665 0.3740 0.4220 H 0 0 0 0 0 0 2.2587 0.6467 -1.1606 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 42 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 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 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC04222228 > 6_S_5_13_8_7 > 11_S_10_14_13_12 > 2.74876 > 8.9541e-05 > 1 > 6_S_5_13_8_7 > 11_S_10_14_13_12 > 6_S_5_13_8_7 > 11_S_10_14_13_12 > ZINC04222228-1672 $$$$ ZINC04222732 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.8974 -4.0372 -4.9951 C 0 0 0 0 0 0 -5.3892 -2.8234 -5.5283 O 0 0 0 0 0 0 -4.7933 -1.9316 -4.6639 C 0 0 0 0 0 0 -4.3131 -0.7297 -5.2192 C 0 0 0 0 0 0 -3.6897 0.2407 -4.4112 C 0 0 0 0 0 0 -3.5237 0.0202 -3.0280 C 0 0 0 0 0 0 -4.0181 -1.1773 -2.4617 C 0 0 0 0 0 0 -4.6433 -2.1469 -3.2715 C 0 0 0 0 0 0 -2.8685 1.0712 -2.1793 C 0 0 0 0 0 0 -2.9641 2.2651 -2.4512 O 0 0 0 0 0 0 -2.1325 0.6114 -1.1630 N 0 0 0 0 0 0 -1.3451 1.4500 -0.2668 C 0 0 1 0 0 0 -0.6297 2.0424 -0.8408 H 0 0 0 0 0 0 -2.2008 2.3890 0.5871 C 0 0 0 0 0 0 -1.3835 2.6246 1.7200 O 0 0 0 0 0 0 -0.7880 1.3856 2.0967 C 0 0 1 0 0 0 -1.4311 0.8628 2.8058 H 0 0 0 0 0 0 -0.6123 0.6186 0.7833 C 0 0 2 0 0 0 -1.0121 -0.3927 0.8714 H 0 0 0 0 0 0 0.7856 0.5639 0.5190 O 0 0 0 0 0 0 1.4463 1.5377 1.3180 C 0 0 0 0 0 0 0.6317 1.5747 2.6120 C 0 0 1 0 0 0 0.8975 0.7273 3.2463 H 0 0 0 0 0 0 0.7286 2.8022 3.3204 O 0 0 0 0 0 0 1.9737 2.9864 3.9903 C 0 0 0 0 0 0 1.9546 4.3446 4.6924 C 0 0 0 0 0 0 2.8890 4.7186 5.3900 O 0 0 0 0 0 0 0.8761 5.0936 4.5032 N 0 0 0 0 0 0 -5.1062 -4.6357 -4.5419 H 0 0 0 0 0 0 -6.6797 -3.8519 -4.2578 H 0 0 0 0 0 0 -6.3365 -4.6271 -5.7996 H 0 0 0 0 0 0 -4.4290 -0.5495 -6.2781 H 0 0 0 0 0 0 -3.3352 1.1603 -4.8562 H 0 0 0 0 0 0 -3.9361 -1.3590 -1.4004 H 0 0 0 0 0 0 -5.0059 -3.0468 -2.7992 H 0 0 0 0 0 0 -2.0415 -0.3873 -1.0755 H 0 0 0 0 0 0 -3.1294 1.9112 0.9045 H 0 0 0 0 0 0 -2.4493 3.3192 0.0748 H 0 0 0 0 0 0 2.4935 1.2821 1.4800 H 0 0 0 0 0 0 1.4036 2.5031 0.8109 H 0 0 0 0 0 0 2.1338 2.2012 4.7306 H 0 0 0 0 0 0 2.8074 2.9658 3.2876 H 0 0 0 0 0 0 0.1544 4.6994 3.9127 H 0 0 0 0 0 0 0.8040 5.9982 4.9357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 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 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04222732 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > -3.94177 > 4.54677e-05 > 1 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > ZINC04222732-1673 $$$$ ZINC04222734 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.2067 6.3464 -4.2584 C 0 0 0 0 0 0 -4.8715 6.5962 -3.8334 C 0 0 0 0 0 0 -4.5236 5.5650 -3.0046 C 0 0 0 0 0 0 -5.5670 4.6881 -2.8890 O 0 0 0 0 0 0 -6.5797 5.1779 -3.6572 C 0 0 0 0 0 0 -3.2672 5.3010 -2.2777 C 0 0 0 0 0 0 -2.3105 6.0690 -2.3478 O 0 0 0 0 0 0 -3.2541 4.1822 -1.5490 N 0 0 0 0 0 0 -2.1120 3.6951 -0.7856 C 0 0 1 0 0 0 -1.2456 3.5803 -1.4400 H 0 0 0 0 0 0 -1.7395 4.6100 0.3836 C 0 0 0 0 0 0 -1.0998 3.7287 1.2898 O 0 0 0 0 0 0 -1.8478 2.5159 1.3213 C 0 0 1 0 0 0 -2.6234 2.5753 2.0860 H 0 0 0 0 0 0 -2.4215 2.3712 -0.0909 C 0 0 2 0 0 0 -3.4905 2.1568 -0.0528 H 0 0 0 0 0 0 -1.7338 1.2870 -0.7074 O 0 0 0 0 0 0 -0.5555 1.0016 0.0361 C 0 0 0 0 0 0 -0.9455 1.3013 1.4842 C 0 0 1 0 0 0 -1.5288 0.4748 1.8940 H 0 0 0 0 0 0 0.1538 1.6254 2.3236 O 0 0 0 0 0 0 0.9622 0.5051 2.6761 C 0 0 0 0 0 0 2.1128 0.9913 3.5580 C 0 0 0 0 0 0 2.9218 0.2110 4.0442 O 0 0 0 0 0 0 2.1879 2.2996 3.7644 N 0 0 0 0 0 0 -6.8156 6.9455 -4.9202 H 0 0 0 0 0 0 -4.2303 7.4259 -4.0951 H 0 0 0 0 0 0 -7.4832 4.5846 -3.6677 H 0 0 0 0 0 0 -4.0863 3.6141 -1.5900 H 0 0 0 0 0 0 -1.0800 5.4268 0.0883 H 0 0 0 0 0 0 -2.6246 5.0364 0.8591 H 0 0 0 0 0 0 -0.2246 -0.0263 -0.1130 H 0 0 0 0 0 0 0.2427 1.6697 -0.2915 H 0 0 0 0 0 0 0.3778 -0.2358 3.2235 H 0 0 0 0 0 0 1.3778 0.0232 1.7904 H 0 0 0 0 0 0 1.4729 2.8644 3.3231 H 0 0 0 0 0 0 2.9228 2.6828 4.3333 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC04222734 > 9_S_8_15_11_10 > 13_S_12_19_15_14 > 15_R_17_13_9_16 > 19_R_21_13_18_20 > -3.9625 > 6.61154e-05 > 1 > 9_S_8_15_11_10 > 13_S_12_19_15_14 > 15_R_17_13_9_16 > 19_R_21_13_18_20 > 9_S_8_15_11_10 > 13_S_12_19_15_14 > 15_R_17_13_9_16 > 19_R_21_13_18_20 > ZINC04222734-1674 $$$$ ZINC04222740 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.3963 2.8860 3.3941 C 0 0 0 0 0 0 -2.9908 2.9848 4.6736 C 0 0 0 0 0 0 -3.9167 1.9975 5.0432 C 0 0 0 0 0 0 -4.2493 0.9634 4.1938 C 0 0 0 0 0 0 -3.6751 0.8426 2.9190 C 0 0 0 0 0 0 -2.7234 1.8123 2.5175 C 0 0 0 0 0 0 -2.1059 1.7130 1.1541 C 0 0 0 0 0 0 -2.7236 1.2376 0.2052 O 0 0 0 0 0 0 -0.8338 2.1137 1.0694 N 0 0 0 0 0 0 -0.0186 2.0259 -0.1366 C 0 0 1 0 0 0 0.0231 0.9922 -0.4857 H 0 0 0 0 0 0 -0.5255 2.9174 -1.2729 C 0 0 0 0 0 0 0.6421 3.1519 -2.0402 O 0 0 0 0 0 0 1.7178 3.3978 -1.1381 C 0 0 1 0 0 0 1.7821 4.4638 -0.9156 H 0 0 0 0 0 0 1.3937 2.5558 0.0989 C 0 0 2 0 0 0 1.4702 3.1578 1.0055 H 0 0 0 0 0 0 2.3447 1.4970 0.1405 O 0 0 0 0 0 0 2.9647 1.3812 -1.1344 C 0 0 0 0 0 0 3.0289 2.8193 -1.6512 C 0 0 1 0 0 0 3.8607 3.3487 -1.1830 H 0 0 0 0 0 0 3.0807 2.9224 -3.0670 O 0 0 0 0 0 0 4.3430 2.5670 -3.6268 C 0 0 0 0 0 0 4.2585 2.7018 -5.1476 C 0 0 0 0 0 0 5.2332 2.5082 -5.8632 O 0 0 0 0 0 0 3.0759 3.0360 -5.6473 N 0 0 0 0 0 0 -5.1660 0.1615 4.7916 O 0 0 0 0 0 0 -5.4069 0.7280 6.0540 C 0 0 0 0 0 0 -4.6137 1.8783 6.2010 O 0 0 0 0 0 0 -1.6980 3.6509 3.0878 H 0 0 0 0 0 0 -2.7507 3.7950 5.3461 H 0 0 0 0 0 0 -3.9538 0.0293 2.2638 H 0 0 0 0 0 0 -0.3841 2.4056 1.9214 H 0 0 0 0 0 0 -1.3052 2.4419 -1.8690 H 0 0 0 0 0 0 -0.9090 3.8684 -0.8988 H 0 0 0 0 0 0 3.9445 0.9087 -1.0640 H 0 0 0 0 0 0 2.3350 0.7693 -1.7825 H 0 0 0 0 0 0 5.1303 3.2221 -3.2510 H 0 0 0 0 0 0 4.6097 1.5389 -3.3795 H 0 0 0 0 0 0 2.3301 3.1779 -4.9777 H 0 0 0 0 0 0 2.9548 3.1381 -6.6400 H 0 0 0 0 0 0 -6.4606 0.9967 6.1383 H 0 0 0 0 0 0 -5.1551 0.0069 6.8326 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 29 1 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 32 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 33 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 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC04222740 > 10_S_9_16_12_11 > 14_S_13_20_16_15 > 16_R_18_14_10_17 > 20_R_22_14_19_21 > 1.75789 > 5.76881e-05 > 1 > 10_S_9_16_12_11 > 14_S_13_20_16_15 > 16_R_18_14_10_17 > 20_R_22_14_19_21 > 10_S_9_16_12_11 > 14_S_13_20_16_15 > 16_R_18_14_10_17 > 20_R_22_14_19_21 > ZINC04222740-1675 $$$$ ZINC04222742 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.3638 -2.9550 -5.6723 C 0 0 0 0 0 0 -4.7203 -1.9159 -4.7776 C 0 0 0 0 0 0 -4.2800 -0.6917 -5.3195 C 0 0 0 0 0 0 -3.6813 0.2746 -4.4879 C 0 0 0 0 0 0 -3.5046 0.0245 -3.1099 C 0 0 0 0 0 0 -3.9617 -1.2003 -2.5686 C 0 0 0 0 0 0 -4.5613 -2.1670 -3.3999 C 0 0 0 0 0 0 -2.8751 1.0721 -2.2386 C 0 0 0 0 0 0 -3.0008 2.2697 -2.4820 O 0 0 0 0 0 0 -2.1253 0.6074 -1.2348 N 0 0 0 0 0 0 -1.3589 1.4434 -0.3184 C 0 0 1 0 0 0 -0.6612 2.0697 -0.8779 H 0 0 0 0 0 0 -2.2386 2.3360 0.5605 C 0 0 0 0 0 0 -1.4276 2.5626 1.6997 O 0 0 0 0 0 0 -0.7995 1.3299 2.0427 C 0 0 1 0 0 0 -1.4292 0.7703 2.7356 H 0 0 0 0 0 0 -0.6016 0.6051 0.7086 C 0 0 2 0 0 0 -0.9711 -0.4196 0.7684 H 0 0 0 0 0 0 0.7975 0.5991 0.4441 O 0 0 0 0 0 0 1.4298 1.5673 1.2722 C 0 0 0 0 0 0 0.6139 1.5429 2.5657 C 0 0 1 0 0 0 0.9028 0.6845 3.1747 H 0 0 0 0 0 0 0.6760 2.7508 3.3107 O 0 0 0 0 0 0 1.9152 2.9498 3.9874 C 0 0 0 0 0 0 1.8577 4.2855 4.7294 C 0 0 0 0 0 0 2.7810 4.6649 5.4387 O 0 0 0 0 0 0 0.7585 5.0090 4.5611 N 0 0 0 0 0 0 -4.6032 -3.6159 -6.0885 H 0 0 0 0 0 0 -6.0792 -3.5608 -5.1155 H 0 0 0 0 0 0 -5.8964 -2.4813 -6.4975 H 0 0 0 0 0 0 -4.4017 -0.4852 -6.3733 H 0 0 0 0 0 0 -3.3532 1.2150 -4.9092 H 0 0 0 0 0 0 -3.8698 -1.4053 -1.5123 H 0 0 0 0 0 0 -4.9046 -3.0994 -2.9748 H 0 0 0 0 0 0 -2.0115 -0.3908 -1.1720 H 0 0 0 0 0 0 -3.1541 1.8252 0.8647 H 0 0 0 0 0 0 -2.5122 3.2725 0.0733 H 0 0 0 0 0 0 2.4838 1.3371 1.4279 H 0 0 0 0 0 0 1.3596 2.5456 0.7938 H 0 0 0 0 0 0 2.0969 2.1477 4.7042 H 0 0 0 0 0 0 2.7495 2.9735 3.2854 H 0 0 0 0 0 0 0.0485 4.6121 3.9584 H 0 0 0 0 0 0 0.6605 5.8980 5.0201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 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 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04222742 > 11_S_10_17_13_12 > 15_S_14_21_17_16 > 17_R_19_15_11_18 > 21_R_23_15_20_22 > -6.53431 > 9.62555e-05 > 1 > 11_S_10_17_13_12 > 15_S_14_21_17_16 > 17_R_19_15_11_18 > 21_R_23_15_20_22 > 11_S_10_17_13_12 > 15_S_14_21_17_16 > 17_R_19_15_11_18 > 21_R_23_15_20_22 > ZINC04222742-1676 $$$$ ZINC04222751 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.1603 1.0754 1.8957 C 0 0 0 0 0 0 5.1111 0.4151 1.3840 C 0 0 0 0 0 0 3.6981 0.5173 1.9166 C 0 0 0 0 0 0 2.8108 1.0622 0.9011 N 0 0 0 0 0 0 1.4890 1.1524 1.0579 C 0 0 0 0 0 0 0.8952 0.7725 2.0605 O 0 0 0 0 0 0 0.8808 1.7023 0.0082 N 0 0 0 0 0 0 -0.5667 1.8476 -0.0956 C 0 0 1 0 0 0 -1.0559 0.8761 0.0028 H 0 0 0 0 0 0 -1.1625 2.8167 0.9308 C 0 0 0 0 0 0 -2.4026 3.2117 0.3609 O 0 0 0 0 0 0 -2.2762 3.2103 -1.0599 C 0 0 1 0 0 0 -2.2804 4.2248 -1.4605 H 0 0 0 0 0 0 -0.9684 2.5027 -1.4060 C 0 0 2 0 0 0 -0.2282 3.2251 -1.7537 H 0 0 0 0 0 0 -1.2498 1.5259 -2.4010 O 0 0 0 0 0 0 -2.5579 1.7562 -2.9099 C 0 0 0 0 0 0 -3.3361 2.3447 -1.7289 C 0 0 1 0 0 0 -4.1948 2.9419 -2.0398 H 0 0 0 0 0 0 -3.7351 1.3118 -0.8338 O 0 0 0 0 0 0 -4.9433 0.6474 -1.1975 C 0 0 0 0 0 0 -5.2766 -0.3843 -0.1193 C 0 0 0 0 0 0 -6.2101 -1.1667 -0.2486 O 0 0 0 0 0 0 -4.5050 -0.3837 0.9598 N 0 0 0 0 0 0 7.1496 0.9598 1.4771 H 0 0 0 0 0 0 6.0485 1.7402 2.7404 H 0 0 0 0 0 0 5.2625 -0.2451 0.5410 H 0 0 0 0 0 0 3.6660 1.1497 2.8060 H 0 0 0 0 0 0 3.3564 -0.4754 2.2167 H 0 0 0 0 0 0 3.2347 1.4024 0.0556 H 0 0 0 0 0 0 1.4177 1.9578 -0.8020 H 0 0 0 0 0 0 -1.3075 2.3624 1.9115 H 0 0 0 0 0 0 -0.5314 3.6985 1.0525 H 0 0 0 0 0 0 -2.9948 0.8458 -3.3189 H 0 0 0 0 0 0 -2.4937 2.4869 -3.7174 H 0 0 0 0 0 0 -5.7680 1.3577 -1.2706 H 0 0 0 0 0 0 -4.8466 0.1409 -2.1580 H 0 0 0 0 0 0 -3.7575 0.2981 0.9766 H 0 0 0 0 0 0 -4.6684 -1.0398 1.7037 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 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 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 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04222751 > 8_S_7_14_10_9 > 12_S_11_18_14_13 > 14_R_16_12_8_15 > 18_R_20_12_17_19 > -38.3287 > 7.44541e-05 > 1 > 8_S_7_14_10_9 > 12_S_11_18_14_13 > 14_R_16_12_8_15 > 18_R_20_12_17_19 > 8_S_7_14_10_9 > 12_S_11_18_14_13 > 14_R_16_12_8_15 > 18_R_20_12_17_19 > ZINC04222751-1677 $$$$ ZINC04222755 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.2587 -0.1278 -5.5551 C 0 0 0 0 0 0 1.8790 0.1096 -4.9765 C 0 0 0 0 0 0 1.2712 -0.8786 -4.1723 C 0 0 0 0 0 0 -0.0135 -0.6601 -3.6361 C 0 0 0 0 0 0 -0.6878 0.5452 -3.9111 C 0 0 0 0 0 0 -0.0861 1.5375 -4.7083 C 0 0 0 0 0 0 1.1983 1.3168 -5.2450 C 0 0 0 0 0 0 -2.3027 0.8417 -3.1926 S 0 0 0 0 0 0 -3.2784 -0.0655 -3.8094 O 0 0 0 0 0 0 -2.5431 2.2906 -3.1443 O 0 0 0 0 0 0 -2.1156 0.3175 -1.5773 N 0 0 1 0 0 0 -1.2631 1.1122 -0.6920 C 0 0 1 0 0 0 -0.4131 1.5159 -1.2447 H 0 0 0 0 0 0 -2.0304 2.2573 -0.0338 C 0 0 0 0 0 0 -1.2991 2.4775 1.1587 O 0 0 0 0 0 0 -0.9539 1.2062 1.7068 C 0 0 1 0 0 0 -1.7442 0.8606 2.3745 H 0 0 0 0 0 0 -0.7661 0.2915 0.4931 C 0 0 2 0 0 0 -1.3105 -0.6457 0.6182 H 0 0 0 0 0 0 0.6316 0.0335 0.3877 O 0 0 0 0 0 0 1.3439 0.9698 1.1861 C 0 0 0 0 0 0 0.4145 1.2340 2.3710 C 0 0 1 0 0 0 0.4804 0.4152 3.0896 H 0 0 0 0 0 0 0.6213 2.4920 2.9978 O 0 0 0 0 0 0 1.8044 2.5541 3.7913 C 0 0 0 0 0 0 1.9184 3.9562 4.3905 C 0 0 0 0 0 0 2.8306 4.2563 5.1504 O 0 0 0 0 0 0 0.9806 4.8272 4.0412 N 0 0 0 0 0 0 3.1804 -0.6179 -6.5259 H 0 0 0 0 0 0 3.7941 0.8128 -5.6874 H 0 0 0 0 0 0 3.8536 -0.7622 -4.8972 H 0 0 0 0 0 0 1.7860 -1.8054 -3.9621 H 0 0 0 0 0 0 -0.4865 -1.4063 -3.0146 H 0 0 0 0 0 0 -0.6135 2.4604 -4.9022 H 0 0 0 0 0 0 1.6568 2.0776 -5.8607 H 0 0 0 0 0 0 -3.0380 0.1531 -1.1811 H 0 0 0 0 0 0 -3.0528 1.9699 0.2175 H 0 0 0 0 0 0 -2.0654 3.1563 -0.6499 H 0 0 0 0 0 0 2.3185 0.5841 1.4854 H 0 0 0 0 0 0 1.4989 1.8833 0.6097 H 0 0 0 0 0 0 1.7673 1.8205 4.5979 H 0 0 0 0 0 0 2.6934 2.3550 3.1918 H 0 0 0 0 0 0 0.2664 4.4876 3.4095 H 0 0 0 0 0 0 1.0005 5.7658 4.4008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 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 36 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 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04222755 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > -16.9079 > 9.22644e-05 > 1 > 11_R_8_12_36 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > 11_R_8_12_36 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > ZINC04222755-1678 $$$$ ZINC04228130 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.7088 -0.1553 -0.8857 C 0 0 0 0 0 0 -2.6098 1.2449 -0.3226 C 0 0 0 0 0 0 -1.5238 1.8704 0.3695 C 0 0 0 0 0 0 -1.8394 3.1738 0.5545 C 0 0 0 0 0 0 -3.0926 3.4190 0.1151 O 0 0 0 0 0 0 -3.5652 2.2411 -0.4131 C 0 0 0 0 0 0 -4.9365 2.2411 -0.9892 C 0 0 0 0 0 0 -5.3988 1.1755 -1.4559 O 0 0 0 0 0 0 -1.0240 4.2905 1.1045 C 0 0 0 0 0 0 0.4087 3.8217 1.5253 C 0 0 0 0 0 0 0.8690 2.5203 0.7768 C 0 0 0 0 0 0 -0.1787 1.4256 0.7823 C 0 0 0 0 0 0 0.1556 0.2521 1.2023 N 0 0 0 0 0 0 -0.8033 -0.6923 1.4054 N 0 0 0 0 0 0 -0.5962 -1.9383 1.8419 C 0 0 0 0 0 0 -1.4784 -2.7617 2.0175 O 0 0 0 0 0 0 0.6727 -2.2216 2.0756 N 0 0 0 0 0 0 0.4263 3.5729 3.0501 C 0 0 0 0 0 0 1.4200 4.9447 1.2189 C 0 0 0 0 0 0 -3.2498 -0.1429 -1.8322 H 0 0 0 0 0 0 -1.7250 -0.5775 -1.0845 H 0 0 0 0 0 0 -3.2539 -0.8055 -0.2014 H 0 0 0 0 0 0 -1.5535 4.7647 1.9315 H 0 0 0 0 0 0 -0.9573 5.0515 0.3263 H 0 0 0 0 0 0 1.8064 2.1538 1.1973 H 0 0 0 0 0 0 1.0874 2.7611 -0.2643 H 0 0 0 0 0 0 -1.7525 -0.4006 1.1970 H 0 0 0 0 0 0 1.3306 -1.4822 1.8973 H 0 0 0 0 0 0 0.9141 -3.1389 2.4011 H 0 0 0 0 0 0 1.4056 3.2361 3.3912 H 0 0 0 0 0 0 0.1790 4.4775 3.6069 H 0 0 0 0 0 0 -0.2992 2.8103 3.3379 H 0 0 0 0 0 0 1.4601 5.1636 0.1510 H 0 0 0 0 0 0 1.1532 5.8701 1.7308 H 0 0 0 0 0 0 2.4277 4.6723 1.5345 H 0 0 0 0 0 0 -5.5893 3.3088 -0.9922 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC04228130 > -17.5423 > 7.76455e-05 > 1 > ZINC04228130-1679 $$$$ ZINC04228960 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 0.6616 -0.5381 -1.4573 C 0 0 0 0 0 0 1.1219 -0.1413 -0.0495 C 0 0 0 0 0 0 0.9629 1.3834 0.0393 C 0 0 0 0 0 0 0.0150 1.8031 -1.1060 C 0 0 0 0 0 0 0.4039 0.7792 -2.1933 C 0 0 0 0 0 0 -1.4781 1.5669 -0.6720 C 0 0 0 0 0 0 -2.1749 2.7382 0.0545 C 0 0 0 0 0 0 -1.7262 3.0810 1.1484 O 0 0 0 0 0 0 -3.2191 3.4053 -0.5103 N 0 0 0 0 0 0 -3.9941 3.0232 -1.7059 C 0 0 0 0 0 0 -4.2467 4.2120 -2.6664 C 0 0 0 0 0 0 -3.2484 5.8151 -1.0489 C 0 0 0 0 0 0 -3.6251 4.7259 -0.0190 C 0 0 0 0 0 0 -3.5420 6.4399 -3.4504 C 0 0 0 0 0 0 -2.4140 7.4874 -3.5159 C 0 0 0 0 0 0 -1.3337 6.9876 -4.2649 O 0 0 0 0 0 0 0.3733 3.2612 -1.5552 C 0 0 0 0 0 0 -0.5506 3.9383 -2.5706 C 0 0 0 0 0 0 -1.4099 3.2935 -3.2007 O 0 0 0 0 0 0 1.3970 -1.1541 -1.9759 H 0 0 0 0 0 0 -0.2620 -1.1149 -1.3958 H 0 0 0 0 0 0 2.1565 -0.4341 0.1328 H 0 0 0 0 0 0 0.5071 -0.6380 0.7020 H 0 0 0 0 0 0 1.9436 1.8398 -0.1050 H 0 0 0 0 0 0 0.6136 1.7071 1.0208 H 0 0 0 0 0 0 -0.3442 0.6836 -2.9819 H 0 0 0 0 0 0 1.3278 1.0894 -2.6838 H 0 0 0 0 0 0 -2.0325 1.2124 -1.5298 H 0 0 0 0 0 0 -1.5273 0.7208 0.0129 H 0 0 0 0 0 0 -3.5351 2.2441 -2.3038 H 0 0 0 0 0 0 -4.9442 2.5972 -1.3826 H 0 0 0 0 0 0 -5.2678 4.5720 -2.5347 H 0 0 0 0 0 0 -4.1707 3.8569 -3.6960 H 0 0 0 0 0 0 -3.8925 6.6814 -0.8956 H 0 0 0 0 0 0 -2.2296 6.1518 -0.8502 H 0 0 0 0 0 0 -4.7051 4.7126 0.1327 H 0 0 0 0 0 0 -3.2051 4.9797 0.9562 H 0 0 0 0 0 0 -3.6766 6.0147 -4.4468 H 0 0 0 0 0 0 -4.4811 6.9366 -3.2044 H 0 0 0 0 0 0 -2.7754 8.3790 -4.0296 H 0 0 0 0 0 0 -2.0705 7.8097 -2.5328 H 0 0 0 0 0 0 -0.8907 6.3007 -3.7311 H 0 0 0 0 0 0 0.4025 3.9060 -0.6761 H 0 0 0 0 0 0 1.3815 3.2956 -1.9677 H 0 0 0 0 0 0 -3.3105 5.3495 -2.4666 N 0 3 0 0 0 0 -2.3699 4.9734 -2.6786 H 0 0 0 0 0 0 -0.5881 5.1849 -2.5687 O 0 5 0 0 0 0 1 5 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 6 1 0 0 0 4 17 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 45 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 45 46 1 0 0 0 M CHG 2 45 1 47 -1 M END > ZINC04228960 > -43.0329 > 9.23638e-05 > 1 > ZINC04228960-1680 $$$$ ZINC04236118 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.5358 2.2817 -0.1953 C 0 0 0 0 0 0 -7.4246 3.2763 -0.5128 C 0 0 0 0 0 0 -7.7247 4.3485 -1.0347 O 0 0 0 0 0 0 -6.0253 2.8889 -0.1699 C 0 0 0 0 0 0 -4.9709 3.7814 -0.4639 C 0 0 0 0 0 0 -3.6369 3.4510 -0.1556 C 0 0 0 0 0 0 -3.3289 2.2103 0.4519 C 0 0 0 0 0 0 -4.3824 1.3225 0.7558 C 0 0 0 0 0 0 -5.7164 1.6537 0.4465 C 0 0 0 0 0 0 -2.0139 1.8031 0.8119 N 0 0 0 0 0 0 -0.8340 2.3070 0.4217 C 0 0 0 0 0 0 -0.6781 3.2305 -0.3678 O 0 0 0 0 0 0 0.1921 1.6643 0.9793 N 0 0 0 0 0 0 1.5930 1.9876 0.7264 C 0 0 1 0 0 0 1.7407 3.0683 0.7772 H 0 0 0 0 0 0 2.4701 1.2489 1.7335 C 0 0 0 0 0 0 2.5366 -0.0678 1.1997 O 0 0 0 0 0 0 2.6300 0.0340 -0.2235 C 0 0 1 0 0 0 2.0353 -0.7582 -0.6795 H 0 0 0 0 0 0 2.0682 1.4075 -0.6012 C 0 0 2 0 0 0 1.2911 1.3461 -1.3648 H 0 0 0 0 0 0 3.1786 2.1386 -1.1079 O 0 0 0 0 0 0 4.0674 1.2210 -1.7226 C 0 0 0 0 0 0 4.0591 0.0194 -0.7763 C 0 0 1 0 0 0 4.2747 -0.9065 -1.3110 H 0 0 0 0 0 0 5.0488 0.2054 0.2241 O 0 0 0 0 0 0 -8.3694 1.3446 -0.7256 H 0 0 0 0 0 0 -8.5755 2.0860 0.8757 H 0 0 0 0 0 0 -9.4989 2.6859 -0.5065 H 0 0 0 0 0 0 -5.1806 4.7343 -0.9306 H 0 0 0 0 0 0 -2.8698 4.1736 -0.3918 H 0 0 0 0 0 0 -4.1774 0.3719 1.2262 H 0 0 0 0 0 0 -6.4909 0.9428 0.6922 H 0 0 0 0 0 0 -1.9694 1.0054 1.4198 H 0 0 0 0 0 0 0.0352 0.8899 1.6016 H 0 0 0 0 0 0 3.4680 1.6886 1.7675 H 0 0 0 0 0 0 2.0686 1.2560 2.7473 H 0 0 0 0 0 0 5.0568 1.6519 -1.8787 H 0 0 0 0 0 0 3.6639 0.9418 -2.6975 H 0 0 0 0 0 0 5.8612 0.4473 -0.1909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 M END > ZINC04236118 > 14_S_13_20_16_15 > 18_S_17_24_20_19 > 20_R_22_18_14_21 > 24_R_26_18_23_25 > 14.7197 > 0.000125073 > 1 > 14_S_13_20_16_15 > 18_S_17_24_20_19 > 20_R_22_18_14_21 > 24_R_26_18_23_25 > 14_S_13_20_16_15 > 18_S_17_24_20_19 > 20_R_22_18_14_21 > 24_R_26_18_23_25 > ZINC04236118-1681 $$$$ ZINC04236391 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.8047 8.8700 0.4591 C 0 0 0 0 0 0 -3.1863 7.4910 0.3645 C 0 0 0 0 0 0 -2.3051 7.0397 1.3681 C 0 0 0 0 0 0 -1.7214 5.7617 1.2755 C 0 0 0 0 0 0 -2.0154 4.9223 0.1763 C 0 0 0 0 0 0 -2.8978 5.3795 -0.8291 C 0 0 0 0 0 0 -3.4790 6.6584 -0.7348 C 0 0 0 0 0 0 -1.4240 3.6253 0.0804 N 0 0 0 0 0 0 -0.4307 3.4386 -0.8360 C 0 0 0 0 0 0 0.0333 4.3728 -1.4954 O 0 0 0 0 0 0 0.1353 2.0125 -1.0398 C 0 0 2 0 0 0 -0.4089 1.5488 -1.8646 H 0 0 0 0 0 0 -0.0066 1.1709 0.2282 C 0 0 1 0 0 0 -0.0438 0.1156 -0.0469 H 0 0 0 0 0 0 1.2799 1.4559 1.0036 C 0 0 0 0 0 0 2.3251 1.5824 -0.1047 C 0 0 0 0 0 0 1.5801 2.0046 -1.2953 N 0 0 0 0 0 0 2.1184 2.1890 -2.5200 C 0 0 0 0 0 0 1.4114 2.3877 -3.5088 O 0 0 0 0 0 0 3.6396 2.0910 -2.6517 C 0 0 0 0 0 0 4.1646 2.1995 -4.0972 C 0 0 0 0 0 0 5.6775 2.0025 -4.1591 C 0 0 0 0 0 0 6.2942 1.8142 -3.0859 O 0 0 0 0 0 0 -1.2002 1.4998 0.9867 N 0 0 0 0 0 0 -1.8734 2.6590 0.9325 C 0 0 0 0 0 0 -2.8596 2.7903 1.6546 O 0 0 0 0 0 0 -3.1668 9.6008 -0.0385 H 0 0 0 0 0 0 -4.7860 8.8895 -0.0156 H 0 0 0 0 0 0 -3.9276 9.1713 1.4997 H 0 0 0 0 0 0 -2.0679 7.6719 2.2111 H 0 0 0 0 0 0 -1.0454 5.4288 2.0491 H 0 0 0 0 0 0 -3.1227 4.7547 -1.6811 H 0 0 0 0 0 0 -4.1442 6.9974 -1.5153 H 0 0 0 0 0 0 1.2088 2.4013 1.5449 H 0 0 0 0 0 0 1.5290 0.6765 1.7248 H 0 0 0 0 0 0 3.1079 2.2962 0.1580 H 0 0 0 0 0 0 2.7966 0.6163 -0.2931 H 0 0 0 0 0 0 4.0955 2.8739 -2.0450 H 0 0 0 0 0 0 3.9661 1.1368 -2.2382 H 0 0 0 0 0 0 3.6987 1.4490 -4.7349 H 0 0 0 0 0 0 3.9268 3.1750 -4.5203 H 0 0 0 0 0 0 -1.5665 0.8087 1.6243 H 0 0 0 0 0 0 6.1957 2.0324 -5.2940 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 25 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 17 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 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 M CHG 1 43 -1 M END > ZINC04236391 > 11_S_17_9_13_12 > 13_R_24_11_15_14 > -13.8132 > 7.3245e-05 > 1 > 11_S_17_9_13_12 > 13_R_24_11_15_14 > 11_S_17_9_13_12 > 13_R_24_11_15_14 > ZINC04236391-1682 $$$$ ZINC04236392 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.8436 -4.6056 6.9428 C 0 0 0 0 0 0 -6.1091 -4.2898 5.6569 C 0 0 0 0 0 0 -5.3602 -5.2909 5.0054 C 0 0 0 0 0 0 -4.6709 -4.9967 3.8134 C 0 0 0 0 0 0 -4.7258 -3.6962 3.2620 C 0 0 0 0 0 0 -5.4754 -2.6941 3.9193 C 0 0 0 0 0 0 -6.1628 -2.9906 5.1118 C 0 0 0 0 0 0 -4.0275 -3.3966 2.0530 N 0 0 0 0 0 0 -2.8720 -2.6773 2.1407 C 0 0 0 0 0 0 -2.3795 -2.3621 3.2292 O 0 0 0 0 0 0 -2.1565 -2.2513 0.8362 C 0 0 2 0 0 0 -2.4886 -1.2437 0.5801 H 0 0 0 0 0 0 -2.4658 -3.2162 -0.3091 C 0 0 1 0 0 0 -2.3580 -2.6901 -1.2593 H 0 0 0 0 0 0 -1.3795 -4.2834 -0.1919 C 0 0 0 0 0 0 -0.1600 -3.4696 0.2346 C 0 0 0 0 0 0 -0.6948 -2.3048 0.9521 N 0 0 0 0 0 0 0.0428 -1.3100 1.4964 C 0 0 0 0 0 0 -0.4760 -0.2858 1.9458 O 0 0 0 0 0 0 1.5679 -1.4631 1.5592 C 0 0 0 0 0 0 2.0705 -1.6142 0.2448 O 0 0 0 0 0 0 3.4439 -1.9871 0.1876 C 0 0 0 0 0 0 3.7476 -2.7329 -1.1162 C 0 0 0 0 0 0 2.8842 -3.5399 -1.5320 O 0 0 0 0 0 0 -3.8054 -3.7711 -0.2266 N 0 0 0 0 0 0 -4.5466 -3.8772 0.8860 C 0 0 0 0 0 0 -5.6572 -4.3976 0.7991 O 0 0 0 0 0 0 -6.1956 -4.4193 7.7995 H 0 0 0 0 0 0 -7.7352 -3.9863 7.0438 H 0 0 0 0 0 0 -7.1549 -5.6502 6.9666 H 0 0 0 0 0 0 -5.3072 -6.2883 5.4164 H 0 0 0 0 0 0 -4.0992 -5.7715 3.3237 H 0 0 0 0 0 0 -5.5185 -1.6938 3.5140 H 0 0 0 0 0 0 -6.7266 -2.2134 5.6063 H 0 0 0 0 0 0 -1.6216 -5.0132 0.5824 H 0 0 0 0 0 0 -1.2052 -4.8258 -1.1224 H 0 0 0 0 0 0 0.3788 -3.1369 -0.6552 H 0 0 0 0 0 0 0.5333 -4.0554 0.8398 H 0 0 0 0 0 0 1.7988 -2.3345 2.1733 H 0 0 0 0 0 0 2.0191 -0.5911 2.0341 H 0 0 0 0 0 0 4.0725 -1.1005 0.2749 H 0 0 0 0 0 0 3.7097 -2.6610 1.0026 H 0 0 0 0 0 0 -4.2177 -4.1371 -1.0719 H 0 0 0 0 0 0 4.8555 -2.5140 -1.6528 O 0 5 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 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 25 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 M CHG 1 44 -1 M END > ZINC04236392 > 11_S_17_9_13_12 > 13_R_25_11_15_14 > 32.3216 > 0.000113208 > 1 > 11_S_17_9_13_12 > 13_R_25_11_15_14 > 11_S_17_9_13_12 > 13_R_25_11_15_14 > ZINC04236392-1683 $$$$ ZINC04236454 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.1511 2.8696 -0.4062 C 0 0 0 0 0 0 0.9329 1.5092 -0.1173 C 0 0 0 0 0 0 -0.3470 1.0738 0.2709 C 0 0 0 0 0 0 -1.3937 2.0043 0.3628 C 0 0 0 0 0 0 -1.2061 3.3872 0.0693 C 0 0 0 0 0 0 0.0943 3.7981 -0.3126 C 0 0 0 0 0 0 -2.4709 4.0564 0.2383 C 0 0 0 0 0 0 -3.3693 3.1007 0.6465 C 0 0 0 0 0 0 -2.7218 1.8786 0.7096 N 0 0 0 0 0 0 -3.1646 1.0163 1.0036 H 0 0 0 0 0 0 -2.7527 5.5030 0.0092 C 0 0 0 0 0 0 -3.2952 7.0991 -1.8336 C 0 0 1 0 0 0 -4.0383 7.5343 -1.1620 H 0 0 0 0 0 0 -2.0735 8.0177 -1.8552 C 0 0 0 0 0 0 -2.5431 9.0860 -2.6548 O 0 0 0 0 0 0 -3.2515 8.5493 -3.7735 C 0 0 1 0 0 0 -2.5752 8.4341 -4.6218 H 0 0 0 0 0 0 -3.7926 7.2083 -3.2732 C 0 0 2 0 0 0 -3.4508 6.3856 -3.9034 H 0 0 0 0 0 0 -5.2071 7.2910 -3.2672 O 0 0 0 0 0 0 -5.5935 8.6623 -3.3156 C 0 0 0 0 0 0 -4.4964 9.3542 -4.1312 C 0 0 1 0 0 0 -4.6982 9.2410 -5.1981 H 0 0 0 0 0 0 -4.3020 10.7176 -3.7827 O 0 0 0 0 0 0 -5.3493 11.5750 -4.2392 C 0 0 0 0 0 0 -5.0404 13.0138 -3.8238 C 0 0 0 0 0 0 -5.8445 13.9152 -4.0144 O 0 0 0 0 0 0 -3.8665 13.2356 -3.2469 N 0 0 0 0 0 0 2.1426 3.1976 -0.6907 H 0 0 0 0 0 0 1.7492 0.8017 -0.1853 H 0 0 0 0 0 0 -0.5135 0.0311 0.5003 H 0 0 0 0 0 0 0.3056 4.8345 -0.5214 H 0 0 0 0 0 0 -4.4190 3.1779 0.9061 H 0 0 0 0 0 0 -3.6085 5.8308 0.6026 H 0 0 0 0 0 0 -1.8996 6.1072 0.3221 H 0 0 0 0 0 0 -1.7773 8.3641 -0.8642 H 0 0 0 0 0 0 -1.2129 7.5474 -2.3350 H 0 0 0 0 0 0 -6.5860 8.7858 -3.7502 H 0 0 0 0 0 0 -5.6185 9.0599 -2.2998 H 0 0 0 0 0 0 -5.4377 11.5328 -5.3259 H 0 0 0 0 0 0 -6.3105 11.2871 -3.8116 H 0 0 0 0 0 0 -3.2557 12.4432 -3.1171 H 0 0 0 0 0 0 -3.6238 14.1719 -2.9667 H 0 0 0 0 0 0 -3.0267 5.6973 -1.4274 N 0 3 0 0 0 0 -3.8496 5.1455 -1.6362 H 0 0 0 0 0 0 -2.2568 5.3040 -1.9519 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 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 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 12 44 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 M CHG 1 44 1 M END > ZINC04236454 > 12_S_44_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > 32.2297 > 7.12948e-05 > 1 > 12_S_44_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > 12_S_44_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > ZINC04236454-1684 $$$$ ZINC04240416 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -2.7675 1.2925 -0.1916 C 0 0 0 0 0 0 -1.9720 0.8745 -1.4385 C 0 0 0 0 0 0 -0.5024 1.3138 -1.3365 C 0 0 0 0 0 0 0.1591 0.7700 -0.0559 C 0 0 0 0 0 0 -0.6428 1.1852 1.1945 C 0 0 0 0 0 0 -2.1131 0.7497 1.0887 C 0 0 0 0 0 0 1.5317 1.2557 0.0324 N 0 0 0 0 0 0 2.5276 0.6163 0.6563 C 0 0 0 0 0 0 2.3697 -0.4577 1.2377 O 0 0 0 0 0 0 3.9067 1.2827 0.6186 C 0 0 0 0 0 0 4.9433 0.5459 1.3733 N 0 0 0 0 0 0 5.1163 0.8693 2.8116 C 0 0 0 0 0 0 3.8285 1.0424 3.6398 C 0 0 0 0 0 0 3.2229 -0.2113 3.8623 O 0 0 0 0 0 0 5.9565 -0.1113 0.7467 C 0 0 0 0 0 0 7.0084 -0.3892 1.3267 O 0 0 0 0 0 0 5.8351 -0.4783 -0.6909 C 0 0 0 0 0 0 4.9387 -1.1514 -1.4921 C 0 0 0 0 0 0 5.3917 -1.2153 -2.8719 C 0 0 0 0 0 0 6.5635 -0.6434 -3.0959 N 0 0 0 0 0 0 7.1936 -0.0369 -1.6676 S 0 0 0 0 0 0 4.6524 -1.8575 -4.0208 C 0 0 0 0 0 0 3.4974 -2.2741 -3.9697 O 0 0 0 0 0 0 5.3603 -1.9568 -5.1426 N 0 0 0 0 0 0 3.7320 -1.7463 -1.0686 N 0 0 0 0 0 0 -2.8282 2.3806 -0.1408 H 0 0 0 0 0 0 -3.7939 0.9309 -0.2664 H 0 0 0 0 0 0 -2.4279 1.3024 -2.3321 H 0 0 0 0 0 0 -2.0215 -0.2090 -1.5574 H 0 0 0 0 0 0 -0.4537 2.4035 -1.3510 H 0 0 0 0 0 0 0.0423 0.9654 -2.2155 H 0 0 0 0 0 0 0.1697 -0.3211 -0.1193 H 0 0 0 0 0 0 -0.1980 0.7438 2.0880 H 0 0 0 0 0 0 -0.5952 2.2667 1.3279 H 0 0 0 0 0 0 -2.6660 1.0914 1.9645 H 0 0 0 0 0 0 -2.1706 -0.3398 1.0958 H 0 0 0 0 0 0 1.7415 2.1215 -0.4387 H 0 0 0 0 0 0 4.1849 1.4445 -0.4232 H 0 0 0 0 0 0 3.8163 2.2846 1.0383 H 0 0 0 0 0 0 5.7227 0.1159 3.3203 H 0 0 0 0 0 0 5.6947 1.7926 2.8654 H 0 0 0 0 0 0 4.0892 1.4510 4.6171 H 0 0 0 0 0 0 3.1199 1.7442 3.2013 H 0 0 0 0 0 0 2.8828 -0.5332 3.0276 H 0 0 0 0 0 0 6.3001 -1.5871 -5.1095 H 0 0 0 0 0 0 4.9560 -2.3810 -5.9584 H 0 0 0 0 0 0 3.3403 -1.6342 -0.1355 H 0 0 0 0 0 0 3.1297 -2.2054 -1.7468 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC04240416 > 29.8831 > 8.76694e-05 > 1 > ZINC04240416-1685 $$$$ ZINC04247723 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.1015 5.6683 1.1991 C 0 0 0 0 0 0 0.1385 4.2841 1.0102 O 0 0 0 0 0 0 0.9975 3.8913 0.0534 C 0 0 0 0 0 0 1.6021 4.6727 -0.6820 O 0 0 0 0 0 0 1.1453 2.4076 -0.0273 C 0 0 0 0 0 0 2.0114 1.8518 -0.9947 C 0 0 0 0 0 0 2.1766 0.4572 -1.1004 C 0 0 0 0 0 0 1.4802 -0.4131 -0.2283 C 0 0 0 0 0 0 0.6041 0.1388 0.7298 C 0 0 0 0 0 0 0.4403 1.5341 0.8338 C 0 0 0 0 0 0 1.5780 -1.8311 -0.2821 N 0 0 0 0 0 0 2.5540 -2.5883 -0.8108 C 0 0 0 0 0 0 3.5686 -2.1575 -1.3615 O 0 0 0 0 0 0 2.3939 -4.1060 -0.7126 C 0 0 0 0 0 0 3.7587 -4.8441 -0.6275 C 0 0 1 0 0 0 4.3026 -4.4395 0.2287 H 0 0 0 0 0 0 3.5873 -6.3452 -0.3478 C 0 0 0 0 0 0 2.6278 -6.7503 0.2894 O 0 0 0 0 0 0 4.5044 -7.1946 -0.8309 N 0 0 0 0 0 0 5.6871 -6.8476 -1.6260 C 0 0 0 0 0 0 5.9007 -5.3244 -1.7716 C 0 0 0 0 0 0 -0.8177 5.8153 2.0073 H 0 0 0 0 0 0 0.8197 6.1906 1.4606 H 0 0 0 0 0 0 -0.5115 6.1188 0.2942 H 0 0 0 0 0 0 2.5538 2.5009 -1.6688 H 0 0 0 0 0 0 2.8373 0.0864 -1.8686 H 0 0 0 0 0 0 0.0488 -0.4977 1.4036 H 0 0 0 0 0 0 -0.2342 1.9251 1.5825 H 0 0 0 0 0 0 0.8295 -2.3190 0.1878 H 0 0 0 0 0 0 1.7972 -4.3292 0.1744 H 0 0 0 0 0 0 1.8139 -4.4566 -1.5675 H 0 0 0 0 0 0 4.3554 -8.1721 -0.6074 H 0 0 0 0 0 0 5.5595 -7.2974 -2.6125 H 0 0 0 0 0 0 6.5724 -7.3167 -1.1921 H 0 0 0 0 0 0 6.4917 -5.1019 -2.6620 H 0 0 0 0 0 0 6.4652 -4.9402 -0.9193 H 0 0 0 0 0 0 4.5967 -4.6318 -1.8350 N 0 3 0 0 0 0 4.7147 -3.6251 -1.9293 H 0 0 0 0 0 0 4.0847 -4.9756 -2.6333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 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 15 17 1 0 0 0 15 37 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 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 M CHG 1 37 1 M END > ZINC04247723 > 15_S_37_17_14_16 > -6.74372 > 0.000119263 > 1 > 15_S_37_17_14_16 > 15_S_37_17_14_16 > ZINC04247723-1686 $$$$ ZINC04249650 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.1419 15.2402 0.1142 C 0 0 0 0 0 0 -2.3260 13.9450 0.0994 C 0 0 0 0 0 0 -3.2103 12.8375 0.1019 O 0 0 0 0 0 0 -2.7056 11.5990 0.0904 C 0 0 0 0 0 0 -1.5061 11.3096 0.0773 O 0 0 0 0 0 0 -3.7883 10.5228 0.0950 C 0 0 0 0 0 0 -3.1620 9.2095 0.0819 N 0 0 0 0 0 0 -3.8416 8.0617 0.0822 C 0 0 0 0 0 0 -5.0698 8.0348 0.0939 O 0 0 0 0 0 0 -3.0177 6.7747 0.0673 C 0 0 0 0 0 0 -4.0101 5.2510 0.0682 S 0 0 0 0 0 0 -2.7038 3.9984 0.0489 C 0 0 0 0 0 0 -3.3049 2.7223 0.0476 N 0 0 0 0 0 0 -4.3093 2.6492 0.0567 H 0 0 0 0 0 0 -2.6111 1.5698 0.0346 C 0 0 0 0 0 0 -3.1228 0.4538 0.0333 O 0 0 0 0 0 0 -1.1454 1.7993 0.0220 C 0 0 0 0 0 0 -0.0457 0.9053 0.0067 C 0 0 0 0 0 0 1.0952 1.6041 -0.0003 N 0 0 0 0 0 0 0.7241 2.9163 0.0105 N 0 0 0 0 0 0 1.3994 3.6691 0.0083 H 0 0 0 0 0 0 -0.6439 3.0540 0.0242 C 0 0 0 0 0 0 -1.4097 4.2067 0.0378 N 0 0 0 0 0 0 -2.4864 16.1111 0.1126 H 0 0 0 0 0 0 -3.7882 15.3068 -0.7613 H 0 0 0 0 0 0 -3.7713 15.2973 1.0025 H 0 0 0 0 0 0 -1.6736 13.9011 0.9730 H 0 0 0 0 0 0 -1.6905 13.9105 -0.7869 H 0 0 0 0 0 0 -4.4288 10.6415 -0.7797 H 0 0 0 0 0 0 -4.4119 10.6320 0.9830 H 0 0 0 0 0 0 -2.1504 9.2166 0.0722 H 0 0 0 0 0 0 -2.3643 6.7659 0.9401 H 0 0 0 0 0 0 -2.3809 6.7756 -0.8177 H 0 0 0 0 0 0 -0.0321 -0.1752 0.0006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC04249650 > -49.4648 > 0.000135187 > 1 > ZINC04249650-1687 $$$$ ZINC04249650 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.4775 14.8188 -0.9817 C 0 0 0 0 0 0 -2.9558 13.4073 -1.2627 C 0 0 0 0 0 0 -3.2937 12.5613 -0.1771 O 0 0 0 0 0 0 -2.9314 11.2743 -0.2153 C 0 0 0 0 0 0 -2.3106 10.7281 -1.1314 O 0 0 0 0 0 0 -3.3704 10.5037 1.0274 C 0 0 0 0 0 0 -2.9479 9.1173 0.9087 N 0 0 0 0 0 0 -3.2379 8.1661 1.7985 C 0 0 0 0 0 0 -3.8850 8.3985 2.8153 O 0 0 0 0 0 0 -2.7203 6.7581 1.5195 C 0 0 0 0 0 0 -2.9102 6.2469 -0.2162 S 0 0 0 0 0 0 -2.1423 4.6068 -0.1644 C 0 0 0 0 0 0 -2.2214 4.0235 -1.4457 N 0 0 0 0 0 0 -2.6634 4.5339 -2.1922 H 0 0 0 0 0 0 -1.7418 2.8042 -1.7531 C 0 0 0 0 0 0 -1.8113 2.2969 -2.8697 O 0 0 0 0 0 0 -1.1104 2.1228 -0.5954 C 0 0 0 0 0 0 -0.5148 0.9071 -0.4749 C 0 0 0 0 0 0 -0.1326 0.8699 0.8587 N 0 0 0 0 0 0 -0.4579 1.9906 1.5643 N 0 0 0 0 0 0 0.3459 0.0949 1.2992 H 0 0 0 0 0 0 -1.0571 2.7484 0.6613 C 0 0 0 0 0 0 -1.5921 4.0245 0.8655 N 0 0 0 0 0 0 -3.2315 15.4932 -1.8020 H 0 0 0 0 0 0 -4.5611 14.8199 -0.8615 H 0 0 0 0 0 0 -3.0373 15.2257 -0.0710 H 0 0 0 0 0 0 -1.8730 13.4257 -1.3958 H 0 0 0 0 0 0 -3.3934 13.0208 -2.1845 H 0 0 0 0 0 0 -4.4549 10.5576 1.1290 H 0 0 0 0 0 0 -2.9283 10.9545 1.9163 H 0 0 0 0 0 0 -2.4287 8.8895 0.0707 H 0 0 0 0 0 0 -3.2497 6.0498 2.1583 H 0 0 0 0 0 0 -1.6676 6.7132 1.7999 H 0 0 0 0 0 0 -0.3407 0.1113 -1.1845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC04249650 > -64.7818 > 7.60372e-05 > 1 > ZINC04249650-1688 $$$$ ZINC04249650 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.6471 14.9864 0.8405 C 0 0 0 0 0 0 -3.3017 13.5681 1.3020 C 0 0 0 0 0 0 -3.2731 12.7062 0.1774 O 0 0 0 0 0 0 -2.9891 11.4112 0.3561 C 0 0 0 0 0 0 -2.7410 10.8720 1.4372 O 0 0 0 0 0 0 -2.9989 10.6228 -0.9513 C 0 0 0 0 0 0 -2.6831 9.2290 -0.6807 N 0 0 0 0 0 0 -2.6120 8.2788 -1.6146 C 0 0 0 0 0 0 -2.8129 8.5152 -2.8023 O 0 0 0 0 0 0 -2.2690 6.8518 -1.1851 C 0 0 0 0 0 0 -1.9932 6.6272 0.6027 S 0 0 0 0 0 0 -1.6109 4.8525 0.7935 C 0 0 0 0 0 0 -1.3499 4.2988 1.9522 N 0 0 0 0 0 0 -1.8271 4.5844 -1.3013 H 0 0 0 0 0 0 -1.0600 2.9214 2.0472 C 0 0 0 0 0 0 -0.8057 2.3297 3.0943 O 0 0 0 0 0 0 -1.0729 2.1604 0.7583 C 0 0 0 0 0 0 -0.8411 0.8012 0.4320 C 0 0 0 0 0 0 -0.9785 0.6368 -0.8906 N 0 0 0 0 0 0 -1.2910 1.8673 -1.3905 N 0 0 0 0 0 0 -1.4482 2.0155 -2.3778 H 0 0 0 0 0 0 -1.3491 2.8013 -0.3819 C 0 0 0 0 0 0 -1.6257 4.1507 -0.4175 N 0 0 0 0 0 0 -3.6762 15.6726 1.6869 H 0 0 0 0 0 0 -2.9067 15.3597 0.1327 H 0 0 0 0 0 0 -4.6223 15.0140 0.3541 H 0 0 0 0 0 0 -4.0427 13.2154 2.0212 H 0 0 0 0 0 0 -2.3311 13.5603 1.8004 H 0 0 0 0 0 0 -2.2665 11.0453 -1.6399 H 0 0 0 0 0 0 -3.9810 10.6998 -1.4187 H 0 0 0 0 0 0 -2.5108 8.9959 0.2907 H 0 0 0 0 0 0 -1.3715 6.5520 -1.7262 H 0 0 0 0 0 0 -3.0871 6.2062 -1.5050 H 0 0 0 0 0 0 -0.5904 -0.0339 1.0704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC04249650 > -42.141 > 7.89794e-05 > 1 > ZINC04249650-1689 $$$$ ZINC04249650 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.8342 14.8105 0.7243 C 0 0 0 0 0 0 -3.4452 13.3940 1.1556 C 0 0 0 0 0 0 -3.3144 12.5763 0.0057 O 0 0 0 0 0 0 -2.9779 11.2897 0.1561 C 0 0 0 0 0 0 -2.7618 10.7260 1.2315 O 0 0 0 0 0 0 -2.8808 10.5511 -1.1766 C 0 0 0 0 0 0 -2.5274 9.1604 -0.9426 N 0 0 0 0 0 0 -2.3426 8.2569 -1.9065 C 0 0 0 0 0 0 -2.4593 8.5399 -3.0959 O 0 0 0 0 0 0 -1.9704 6.8356 -1.4957 C 0 0 0 0 0 0 -2.0183 6.5261 0.3001 S 0 0 0 0 0 0 -1.7716 4.7685 0.3589 C 0 0 0 0 0 0 -2.1707 4.1999 1.4896 N 0 0 0 0 0 0 -2.2728 1.3654 2.8303 H 0 0 0 0 0 0 -2.0177 2.8768 1.6462 C 0 0 0 0 0 0 -2.4293 2.2935 2.8060 O 0 0 0 0 0 0 -1.4363 2.1283 0.6078 C 0 0 0 0 0 0 -1.0735 0.7743 0.2983 C 0 0 0 0 0 0 -0.5334 0.6817 -0.8951 N 0 0 0 0 0 0 -0.5283 1.9487 -1.3895 N 0 0 0 0 0 0 -0.1584 2.1519 -2.3070 H 0 0 0 0 0 0 -1.0644 2.8811 -0.5256 C 0 0 0 0 0 0 -1.2079 4.2121 -0.7094 N 0 0 0 0 0 0 -3.9421 15.4632 1.5905 H 0 0 0 0 0 0 -3.0761 15.2435 0.0714 H 0 0 0 0 0 0 -4.7821 14.8098 0.1858 H 0 0 0 0 0 0 -4.2054 12.9806 1.8202 H 0 0 0 0 0 0 -2.5033 13.4133 1.7062 H 0 0 0 0 0 0 -2.1270 11.0264 -1.8049 H 0 0 0 0 0 0 -3.8361 10.6091 -1.6989 H 0 0 0 0 0 0 -2.4231 8.8750 0.0246 H 0 0 0 0 0 0 -0.9705 6.6185 -1.8717 H 0 0 0 0 0 0 -2.6565 6.1482 -1.9911 H 0 0 0 0 0 0 -1.1885 -0.1166 0.8995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC04249650 > -155.021 > 8.3668e-05 > 1 > ZINC04249650-1690 $$$$ ZINC04249663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5846 5.7021 11.2149 C 0 0 0 0 0 0 -1.2248 5.1714 10.0671 C 0 0 0 0 0 0 -0.7800 5.8700 8.9994 C 0 0 0 0 0 0 0.1057 6.7978 9.4943 N 0 0 0 0 0 0 0.6170 7.4820 8.9524 H 0 0 0 0 0 0 0.2292 6.6988 10.8489 N 0 0 0 0 0 0 -1.1768 5.6455 7.6928 N 0 0 0 0 0 0 -2.0465 4.6764 7.5477 C 0 0 0 0 0 0 -2.5598 3.9024 8.6097 N 0 0 0 0 0 0 -3.2290 3.1754 8.4172 H 0 0 0 0 0 0 -2.2094 4.0750 9.8971 C 0 0 0 0 0 0 -2.6491 3.4062 10.8280 O 0 0 0 0 0 0 -2.7868 4.0966 5.9988 S 0 0 0 0 0 0 -2.0042 5.2287 4.8078 C 0 0 0 0 0 0 -2.4241 5.0000 3.3578 C 0 0 0 0 0 0 -2.4966 5.9529 2.5867 O 0 0 0 0 0 0 -2.6728 3.7424 2.9740 N 0 0 0 0 0 0 -2.9714 3.3264 1.6112 C 0 0 0 0 0 0 -1.6993 2.7773 0.9558 C 0 0 2 0 0 0 -0.9216 3.5435 0.9312 H 0 0 0 0 0 0 -1.9027 2.2202 -0.4485 C 0 0 0 0 0 0 -0.7158 1.2897 -0.5731 C 0 0 0 0 0 0 -0.5941 0.7205 0.8399 C 0 0 0 0 0 0 -1.2143 1.6683 1.7073 O 0 0 0 0 0 0 -0.6750 5.4154 12.2529 H 0 0 0 0 0 0 -0.9204 5.1290 4.8723 H 0 0 0 0 0 0 -2.2467 6.2554 5.0846 H 0 0 0 0 0 0 -2.5387 3.0027 3.6470 H 0 0 0 0 0 0 -3.3796 4.1499 1.0218 H 0 0 0 0 0 0 -3.7416 2.5556 1.6459 H 0 0 0 0 0 0 -1.9234 2.9962 -1.2144 H 0 0 0 0 0 0 -2.8322 1.6522 -0.5076 H 0 0 0 0 0 0 0.1798 1.8606 -0.8225 H 0 0 0 0 0 0 -0.8496 0.5189 -1.3326 H 0 0 0 0 0 0 -1.1279 -0.2270 0.9228 H 0 0 0 0 0 0 0.4450 0.5477 1.1221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04249663 > 19_S_24_18_21_20 > -26.4894 > 0.000113052 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249663-1691 $$$$ ZINC04249663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6089 5.6333 11.1643 C 0 0 0 0 0 0 -1.0816 5.0909 10.0111 C 0 0 0 0 0 0 -1.0175 6.0823 9.0179 C 0 0 0 0 0 0 -0.5273 7.2179 9.4857 N 0 0 0 0 0 0 0.1024 7.6272 11.4211 H 0 0 0 0 0 0 -0.2831 6.9311 10.7963 N 0 0 0 0 0 0 -1.4366 5.8316 7.7072 N 0 0 0 0 0 0 -1.8895 4.6352 7.4498 C 0 0 0 0 0 0 -1.9746 3.6056 8.4093 N 0 0 0 0 0 0 -2.3385 2.7078 8.1359 H 0 0 0 0 0 0 -1.6010 3.7367 9.6955 C 0 0 0 0 0 0 -1.6751 2.8388 10.5306 O 0 0 0 0 0 0 -2.4953 4.0096 5.8613 S 0 0 0 0 0 0 -2.3309 5.5002 4.8318 C 0 0 0 0 0 0 -2.7171 5.2743 3.3734 C 0 0 0 0 0 0 -3.4177 6.0939 2.7857 O 0 0 0 0 0 0 -2.2529 4.1701 2.7799 N 0 0 0 0 0 0 -2.5267 3.7834 1.4066 C 0 0 0 0 0 0 -1.4327 2.8171 0.9407 C 0 0 2 0 0 0 -0.4703 3.3312 0.9037 H 0 0 0 0 0 0 -1.7009 2.1594 -0.4103 C 0 0 0 0 0 0 -0.9080 0.8773 -0.2834 C 0 0 0 0 0 0 -1.1470 0.5058 1.1771 C 0 0 0 0 0 0 -1.3088 1.7414 1.8701 O 0 0 0 0 0 0 -0.4841 5.2286 12.1582 H 0 0 0 0 0 0 -1.3011 5.8567 4.8671 H 0 0 0 0 0 0 -2.9555 6.2911 5.2493 H 0 0 0 0 0 0 -1.7034 3.5126 3.3158 H 0 0 0 0 0 0 -2.5634 4.6567 0.7523 H 0 0 0 0 0 0 -3.5073 3.3072 1.3682 H 0 0 0 0 0 0 -1.3898 2.7774 -1.2532 H 0 0 0 0 0 0 -2.7615 1.9310 -0.5256 H 0 0 0 0 0 0 0.1521 1.0723 -0.4519 H 0 0 0 0 0 0 -1.2280 0.1004 -0.9784 H 0 0 0 0 0 0 -2.0675 -0.0709 1.2777 H 0 0 0 0 0 0 -0.3314 -0.0843 1.5961 H 0 0 0 0 0 0 1 25 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04249663 > 19_S_24_18_21_20 > -40.4412 > 0.000154935 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249663-1692 $$$$ ZINC04249663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5642 5.7284 11.1455 C 0 0 0 0 0 0 -1.1558 5.0266 10.0661 C 0 0 0 0 0 0 -0.8809 5.7092 8.9500 C 0 0 0 0 0 0 -0.1390 6.8059 9.3238 N 0 0 0 0 0 0 0.2338 7.5307 8.7262 H 0 0 0 0 0 0 0.0565 6.8182 10.6741 N 0 0 0 0 0 0 -1.3148 5.2943 7.7098 N 0 0 0 0 0 0 -2.0670 4.1160 7.6417 C 0 0 0 0 0 0 -2.3797 3.3906 8.6873 N 0 0 0 0 0 0 -1.0862 5.8470 6.9023 H 0 0 0 0 0 0 -1.9615 3.7680 9.9809 C 0 0 0 0 0 0 -2.2133 3.1422 11.0087 O 0 0 0 0 0 0 -2.5760 3.6832 5.9431 S 0 0 0 0 0 0 -1.8517 4.9881 4.8963 C 0 0 0 0 0 0 -2.1318 4.8471 3.3998 C 0 0 0 0 0 0 -1.8226 5.7655 2.6452 O 0 0 0 0 0 0 -2.6909 3.7137 2.9613 N 0 0 0 0 0 0 -2.9357 3.3926 1.5624 C 0 0 0 0 0 0 -1.6932 2.7338 0.9491 C 0 0 2 0 0 0 -0.8293 3.3984 1.0210 H 0 0 0 0 0 0 -1.8702 2.2699 -0.4946 C 0 0 0 0 0 0 -0.9053 1.0975 -0.6174 C 0 0 0 0 0 0 -0.4795 0.8045 0.8239 C 0 0 0 0 0 0 -1.4061 1.5210 1.6265 O 0 0 0 0 0 0 -0.5601 5.5028 12.2023 H 0 0 0 0 0 0 -0.7698 4.9959 5.0289 H 0 0 0 0 0 0 -2.2378 5.9567 5.2144 H 0 0 0 0 0 0 -2.8668 2.9823 3.6359 H 0 0 0 0 0 0 -3.2084 4.2891 1.0021 H 0 0 0 0 0 0 -3.7887 2.7158 1.5067 H 0 0 0 0 0 0 -1.6691 3.0650 -1.2133 H 0 0 0 0 0 0 -2.8903 1.9198 -0.6580 H 0 0 0 0 0 0 -0.0404 1.3442 -1.2341 H 0 0 0 0 0 0 -1.4021 0.2365 -1.0660 H 0 0 0 0 0 0 -0.4916 -0.2603 1.0587 H 0 0 0 0 0 0 0.5265 1.1828 1.0126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04249663 > 19_S_24_18_21_20 > -17.79 > 6.23783e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249663-1693 $$$$ ZINC04249663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.7354 5.9708 11.1460 C 0 0 0 0 0 0 -1.3150 5.2270 10.0636 C 0 0 0 0 0 0 -0.7256 5.7517 8.8944 C 0 0 0 0 0 0 0.1284 6.7315 9.3570 N 0 0 0 0 0 0 0.7153 7.3125 8.7755 H 0 0 0 0 0 0 0.1232 6.8641 10.7105 N 0 0 0 0 0 0 -0.9558 5.3716 7.6183 N 0 0 0 0 0 0 -1.8521 4.3900 7.5823 C 0 0 0 0 0 0 -2.4869 3.7956 8.5848 N 0 0 0 0 0 0 -2.6517 3.9210 11.7151 H 0 0 0 0 0 0 -2.2408 4.1926 9.8421 C 0 0 0 0 0 0 -2.8941 3.5835 10.8703 O 0 0 0 0 0 0 -2.2648 3.7480 5.9784 S 0 0 0 0 0 0 -1.6877 5.0920 4.8894 C 0 0 0 0 0 0 -2.0525 4.9196 3.4181 C 0 0 0 0 0 0 -1.8186 5.8254 2.6213 O 0 0 0 0 0 0 -2.6124 3.7635 3.0455 N 0 0 0 0 0 0 -2.9507 3.4001 1.6774 C 0 0 0 0 0 0 -1.7387 2.7653 0.9830 C 0 0 2 0 0 0 -0.8845 3.4461 0.9993 H 0 0 0 0 0 0 -2.0021 2.3011 -0.4473 C 0 0 0 0 0 0 -1.0177 1.1549 -0.6410 C 0 0 0 0 0 0 -0.4962 0.8623 0.7687 C 0 0 0 0 0 0 -1.3849 1.5547 1.6326 O 0 0 0 0 0 0 -0.9161 5.8818 12.2079 H 0 0 0 0 0 0 -0.6037 5.1770 4.9668 H 0 0 0 0 0 0 -2.1104 6.0351 5.2362 H 0 0 0 0 0 0 -2.7226 3.0569 3.7599 H 0 0 0 0 0 0 -3.2914 4.2764 1.1226 H 0 0 0 0 0 0 -3.7848 2.6985 1.6999 H 0 0 0 0 0 0 -1.8716 3.1035 -1.1741 H 0 0 0 0 0 0 -3.0217 1.9252 -0.5410 H 0 0 0 0 0 0 -0.1988 1.4298 -1.3067 H 0 0 0 0 0 0 -1.5190 0.2851 -1.0668 H 0 0 0 0 0 0 -0.4723 -0.2038 0.9964 H 0 0 0 0 0 0 0.5117 1.2603 0.8969 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04249663 > 19_S_24_18_21_20 > -130.613 > 9.8508e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249663-1694 $$$$ ZINC04249741 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4971 11.8735 -1.8209 C 0 0 0 0 0 0 -2.5495 11.0103 -1.4248 O 0 0 0 0 0 0 -3.0938 11.3628 -0.1612 C 0 0 0 0 0 0 -4.2003 10.3592 0.1785 C 0 0 0 0 0 0 -3.6599 9.0060 0.1938 N 0 0 0 0 0 0 -3.1738 8.3883 1.2769 C 0 0 0 0 0 0 -3.1976 8.8987 2.3935 O 0 0 0 0 0 0 -2.5394 7.0129 1.0851 C 0 0 0 0 0 0 -3.3213 6.0044 -0.2126 S 0 0 0 0 0 0 -2.3064 4.5055 -0.1283 C 0 0 0 0 0 0 -2.7878 3.5813 -1.0794 N 0 0 0 0 0 0 -3.5788 3.8239 -1.6528 H 0 0 0 0 0 0 -2.2500 2.3640 -1.2765 C 0 0 0 0 0 0 -2.6602 1.5534 -2.1023 O 0 0 0 0 0 0 -1.0973 2.1091 -0.3784 C 0 0 0 0 0 0 -0.2397 0.9904 -0.2296 C 0 0 0 0 0 0 0.6606 1.2447 0.7267 N 0 0 0 0 0 0 0.3774 2.5010 1.1757 N 0 0 0 0 0 0 0.9109 2.9464 1.9108 H 0 0 0 0 0 0 -0.6953 3.0448 0.5097 C 0 0 0 0 0 0 -1.2887 4.2851 0.6669 N 0 0 0 0 0 0 -1.1154 11.5640 -2.7940 H 0 0 0 0 0 0 -1.8425 12.9045 -1.9083 H 0 0 0 0 0 0 -0.6701 11.8404 -1.1102 H 0 0 0 0 0 0 -3.5039 12.3734 -0.1943 H 0 0 0 0 0 0 -2.3192 11.3476 0.6080 H 0 0 0 0 0 0 -4.9914 10.4114 -0.5697 H 0 0 0 0 0 0 -4.6604 10.6104 1.1362 H 0 0 0 0 0 0 -3.5587 8.5513 -0.7009 H 0 0 0 0 0 0 -2.5871 6.4708 2.0304 H 0 0 0 0 0 0 -1.4838 7.1504 0.8497 H 0 0 0 0 0 0 -0.2360 0.0462 -0.7551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 21 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC04249741 > -37.3807 > 0.000116895 > 1 > ZINC04249741-1695 $$$$ ZINC04249741 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9476 11.4422 -2.5594 C 0 0 0 0 0 0 -2.7384 10.7065 -1.6410 O 0 0 0 0 0 0 -2.8871 11.3727 -0.3947 C 0 0 0 0 0 0 -3.7693 10.5103 0.5121 C 0 0 0 0 0 0 -3.2515 9.1515 0.5295 N 0 0 0 0 0 0 -3.4245 8.2734 1.5229 C 0 0 0 0 0 0 -4.0374 8.5508 2.5502 O 0 0 0 0 0 0 -2.8106 6.8883 1.3461 C 0 0 0 0 0 0 -3.1310 6.1619 -0.2905 S 0 0 0 0 0 0 -2.1987 4.6147 -0.1548 C 0 0 0 0 0 0 -2.3629 3.8759 -1.3444 N 0 0 0 0 0 0 -2.9391 4.2501 -2.0801 H 0 0 0 0 0 0 -1.7979 2.6763 -1.5746 C 0 0 0 0 0 0 -1.9407 2.0339 -2.6119 O 0 0 0 0 0 0 -0.9716 2.1991 -0.4376 C 0 0 0 0 0 0 -0.2441 1.0647 -0.2604 C 0 0 0 0 0 0 0.2896 1.2234 1.0108 N 0 0 0 0 0 0 -0.0666 2.3879 1.6246 N 0 0 0 0 0 0 0.8921 0.5530 1.4702 H 0 0 0 0 0 0 -0.8404 2.9741 0.7267 C 0 0 0 0 0 0 -1.4774 4.2127 0.8555 N 0 0 0 0 0 0 -1.8634 10.8902 -3.4956 H 0 0 0 0 0 0 -2.3973 12.4111 -2.7810 H 0 0 0 0 0 0 -0.9402 11.6040 -2.1734 H 0 0 0 0 0 0 -3.3406 12.3556 -0.5331 H 0 0 0 0 0 0 -1.9095 11.5231 0.0669 H 0 0 0 0 0 0 -4.7928 10.4892 0.1360 H 0 0 0 0 0 0 -3.8041 10.9357 1.5171 H 0 0 0 0 0 0 -2.7600 8.8640 -0.3053 H 0 0 0 0 0 0 -3.2038 6.2209 2.1141 H 0 0 0 0 0 0 -1.7351 6.9618 1.5092 H 0 0 0 0 0 0 -0.0713 0.2075 -0.8948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 21 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 32 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC04249741 > -51.1921 > 0.000103642 > 1 > ZINC04249741-1696 $$$$ ZINC04249741 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.7685 11.8305 -2.2037 C 0 0 0 0 0 0 -2.7580 11.0316 -1.5782 O 0 0 0 0 0 0 -2.9781 11.3976 -0.2243 C 0 0 0 0 0 0 -4.0367 10.4557 0.3590 C 0 0 0 0 0 0 -3.5866 9.0727 0.2679 N 0 0 0 0 0 0 -2.8635 8.4386 1.1978 C 0 0 0 0 0 0 -2.5589 8.9613 2.2667 O 0 0 0 0 0 0 -2.3909 7.0137 0.9069 C 0 0 0 0 0 0 -2.9312 6.3304 -0.6947 S 0 0 0 0 0 0 -2.2160 4.6520 -0.7475 C 0 0 0 0 0 0 -2.3841 3.8359 -1.7589 N 0 0 0 0 0 0 -1.3532 4.9635 1.1668 H 0 0 0 0 0 0 -1.8099 2.5472 -1.7520 C 0 0 0 0 0 0 -1.9214 1.7260 -2.6600 O 0 0 0 0 0 0 -1.0155 2.1922 -0.5341 C 0 0 0 0 0 0 -0.2995 1.0323 -0.1470 C 0 0 0 0 0 0 0.2435 1.2334 1.0612 N 0 0 0 0 0 0 -0.1219 2.4950 1.4308 N 0 0 0 0 0 0 0.1637 2.8936 2.3146 H 0 0 0 0 0 0 -0.8928 3.0834 0.4548 C 0 0 0 0 0 0 -1.4756 4.3306 0.3960 N 0 0 0 0 0 0 -1.6398 11.5115 -3.2381 H 0 0 0 0 0 0 -2.0553 12.8829 -2.2100 H 0 0 0 0 0 0 -0.8056 11.7328 -1.7003 H 0 0 0 0 0 0 -3.3243 12.4306 -0.1645 H 0 0 0 0 0 0 -2.0512 11.3282 0.3480 H 0 0 0 0 0 0 -4.9699 10.5569 -0.1955 H 0 0 0 0 0 0 -4.2573 10.7261 1.3935 H 0 0 0 0 0 0 -3.7444 8.5985 -0.6105 H 0 0 0 0 0 0 -2.7570 6.3748 1.7107 H 0 0 0 0 0 0 -1.3016 7.0148 0.9464 H 0 0 0 0 0 0 -0.1581 0.0965 -0.6686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC04249741 > -28.6609 > 0.000111475 > 1 > ZINC04249741-1697 $$$$ ZINC04249741 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.7931 11.8513 -2.2059 C 0 0 0 0 0 0 -2.7718 10.9942 -1.6442 O 0 0 0 0 0 0 -3.0779 11.3258 -0.2982 C 0 0 0 0 0 0 -4.0988 10.3112 0.2282 C 0 0 0 0 0 0 -3.5433 8.9651 0.1925 N 0 0 0 0 0 0 -2.8093 8.4091 1.1625 C 0 0 0 0 0 0 -2.5767 8.9830 2.2238 O 0 0 0 0 0 0 -2.2405 7.0151 0.9150 C 0 0 0 0 0 0 -2.7634 6.2470 -0.6542 S 0 0 0 0 0 0 -2.0940 4.6101 -0.4882 C 0 0 0 0 0 0 -2.6270 3.7193 -1.3150 N 0 0 0 0 0 0 -2.3596 0.6800 -2.0449 H 0 0 0 0 0 0 -2.1867 2.4528 -1.2845 C 0 0 0 0 0 0 -2.7355 1.5388 -2.1320 O 0 0 0 0 0 0 -1.1703 2.1040 -0.3781 C 0 0 0 0 0 0 -0.3999 0.9613 0.0237 C 0 0 0 0 0 0 0.4515 1.2657 0.9761 N 0 0 0 0 0 0 0.2647 2.5908 1.2187 N 0 0 0 0 0 0 0.8063 3.0770 1.9190 H 0 0 0 0 0 0 -0.7094 3.1653 0.4286 C 0 0 0 0 0 0 -1.1355 4.4477 0.4190 N 0 0 0 0 0 0 -1.5980 11.5581 -3.2374 H 0 0 0 0 0 0 -2.1306 12.8886 -2.2092 H 0 0 0 0 0 0 -0.8528 11.7903 -1.6562 H 0 0 0 0 0 0 -3.4936 12.3333 -0.2465 H 0 0 0 0 0 0 -2.1765 11.3116 0.3175 H 0 0 0 0 0 0 -4.9997 10.3361 -0.3850 H 0 0 0 0 0 0 -4.4038 10.5730 1.2432 H 0 0 0 0 0 0 -3.6389 8.4407 -0.6665 H 0 0 0 0 0 0 -2.5436 6.3730 1.7422 H 0 0 0 0 0 0 -1.1526 7.0787 0.9386 H 0 0 0 0 0 0 -0.4412 -0.0532 -0.3470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 21 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC04249741 > -141.526 > 0.000158507 > 1 > ZINC04249741-1698 $$$$ ZINC04249919 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.4889 0.5780 2.0744 C 0 0 0 0 0 0 9.5009 1.6797 1.8128 C 0 0 0 0 0 0 10.8340 1.5392 2.0270 C 0 0 0 0 0 0 11.8098 2.6051 1.7725 C 0 0 0 0 0 0 13.0160 2.4921 1.9621 O 0 0 0 0 0 0 11.2900 3.7522 1.3038 N 0 0 0 0 0 0 11.9116 4.5209 1.1099 H 0 0 0 0 0 0 9.9165 3.9427 1.0672 C 0 0 0 0 0 0 9.0692 2.9364 1.3172 N 0 0 0 0 0 0 7.8943 3.5217 0.9659 C 0 0 0 0 0 0 8.0435 4.7872 0.5402 N 0 0 0 0 0 0 9.3911 5.0692 0.6061 N 0 0 0 0 0 0 6.3241 2.7178 1.0607 S 0 0 0 0 0 0 5.2861 3.9798 0.2409 C 0 0 0 0 0 0 3.8165 3.5901 0.0841 C 0 0 0 0 0 0 3.0694 4.2863 -0.5975 O 0 0 0 0 0 0 3.4020 2.4820 0.7122 N 0 0 0 0 0 0 2.0499 1.9373 0.6761 C 0 0 0 0 0 0 1.9206 0.9044 -0.4521 C 0 0 0 0 0 0 2.2421 -0.4347 0.2073 C 0 0 0 0 0 0 1.6342 -0.3143 1.6039 C 0 0 0 0 0 0 1.7451 1.1705 1.9782 C 0 0 0 0 0 0 8.9792 -0.3214 2.4484 H 0 0 0 0 0 0 7.7604 0.8907 2.8230 H 0 0 0 0 0 0 7.9634 0.3086 1.1577 H 0 0 0 0 0 0 11.2128 0.6002 2.4039 H 0 0 0 0 0 0 5.6891 4.1875 -0.7510 H 0 0 0 0 0 0 5.3314 4.9109 0.8066 H 0 0 0 0 0 0 4.1046 1.9735 1.2289 H 0 0 0 0 0 0 1.3302 2.7474 0.5353 H 0 0 0 0 0 0 2.5566 1.1184 -1.3125 H 0 0 0 0 0 0 0.8905 0.8918 -0.8118 H 0 0 0 0 0 0 3.3236 -0.5573 0.2815 H 0 0 0 0 0 0 1.8481 -1.2840 -0.3520 H 0 0 0 0 0 0 0.5824 -0.6023 1.5676 H 0 0 0 0 0 0 2.1255 -0.9657 2.3276 H 0 0 0 0 0 0 0.8111 1.5177 2.4226 H 0 0 0 0 0 0 2.5217 1.3229 2.7293 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 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 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 22 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04249919 > -15.056 > 0.000144841 > 1 > ZINC04249919-1699 $$$$ ZINC04249922 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -10.2487 1.7437 1.2741 C 0 0 0 0 0 0 -8.7273 1.8584 1.3999 C 0 0 0 0 0 0 -8.1283 1.4701 0.1758 O 0 0 0 0 0 0 -6.7951 1.4953 0.0647 C 0 0 0 0 0 0 -6.0068 1.8342 0.9515 O 0 0 0 0 0 0 -6.3142 1.0489 -1.3140 C 0 0 0 0 0 0 -4.8624 1.1009 -1.3626 N 0 0 0 0 0 0 -4.1277 0.7735 -2.4267 C 0 0 0 0 0 0 -4.6363 0.3922 -3.4768 O 0 0 0 0 0 0 -2.6077 0.8859 -2.3072 C 0 0 0 0 0 0 -2.0136 1.4677 -0.6798 S 0 0 0 0 0 0 -0.2722 1.4502 -0.9729 C 0 0 0 0 0 0 0.2697 1.0771 -2.1445 N 0 0 0 0 0 0 1.6359 1.1905 -2.0010 N 0 0 0 0 0 0 1.7770 1.6211 -0.7549 C 0 0 0 0 0 0 0.6559 1.8089 -0.0476 N 0 0 0 0 0 0 0.6670 2.2662 1.2949 C 0 0 0 0 0 0 1.8858 2.5095 1.8410 C 0 0 0 0 0 0 3.1477 2.3224 1.1161 C 0 0 0 0 0 0 4.2551 2.5383 1.5967 O 0 0 0 0 0 0 3.0182 1.8861 -0.1483 N 0 0 0 0 0 0 3.8505 1.7389 -0.6965 H 0 0 0 0 0 0 -0.6405 2.4590 2.0430 C 0 0 0 0 0 0 -10.6261 2.3882 0.4799 H 0 0 0 0 0 0 -10.5473 0.7200 1.0475 H 0 0 0 0 0 0 -10.7375 2.0368 2.2032 H 0 0 0 0 0 0 -8.3671 1.2199 2.2081 H 0 0 0 0 0 0 -8.4457 2.8844 1.6417 H 0 0 0 0 0 0 -6.7365 1.7003 -2.0796 H 0 0 0 0 0 0 -6.6578 0.0332 -1.5124 H 0 0 0 0 0 0 -4.3939 1.4099 -0.5193 H 0 0 0 0 0 0 -2.2560 1.5657 -3.0840 H 0 0 0 0 0 0 -2.1777 -0.0936 -2.5195 H 0 0 0 0 0 0 1.9472 2.8596 2.8612 H 0 0 0 0 0 0 -0.4610 2.8131 3.0586 H 0 0 0 0 0 0 -1.2681 3.1979 1.5438 H 0 0 0 0 0 0 -1.1888 1.5192 2.1150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC04249922 > -47.902 > 4.79073e-05 > 1 > ZINC04249922-1700 $$$$ ZINC04249931 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.4905 3.0582 7.7606 C 0 0 0 0 0 0 -4.0523 4.0474 8.8264 C 0 0 0 0 0 0 -4.3021 3.8825 10.1505 C 0 0 0 0 0 0 -3.8760 4.8392 11.1782 C 0 0 0 0 0 0 -4.0954 4.7033 12.3771 O 0 0 0 0 0 0 -3.2085 5.9104 10.7167 N 0 0 0 0 0 0 -2.8901 6.6024 11.3758 H 0 0 0 0 0 0 -2.9275 6.1224 9.3547 C 0 0 0 0 0 0 -3.3405 5.2175 8.4585 N 0 0 0 0 0 0 -2.8797 5.7881 7.3149 C 0 0 0 0 0 0 -2.2415 6.9513 7.5266 N 0 0 0 0 0 0 -2.2709 7.1749 8.8865 N 0 0 0 0 0 0 -3.0989 5.0923 5.7072 S 0 0 0 0 0 0 -1.9286 6.1328 4.7663 C 0 0 0 0 0 0 -1.7571 5.7281 3.3026 C 0 0 0 0 0 0 -0.8223 6.1807 2.6471 O 0 0 0 0 0 0 -2.6498 4.8760 2.7871 N 0 0 0 0 0 0 -2.5922 4.3104 1.4475 C 0 0 0 0 0 0 -1.8274 2.9815 1.4781 C 0 0 2 0 0 0 -0.8181 3.1281 1.8693 H 0 0 0 0 0 0 -1.7621 2.2576 0.1354 C 0 0 0 0 0 0 -1.6555 0.7881 0.5227 C 0 0 0 0 0 0 -1.9546 0.7698 2.0243 C 0 0 0 0 0 0 -2.5141 2.0461 2.2952 O 0 0 0 0 0 0 -3.6293 2.6602 7.2229 H 0 0 0 0 0 0 -5.0191 2.2141 8.2047 H 0 0 0 0 0 0 -5.1663 3.5307 7.0473 H 0 0 0 0 0 0 -4.8409 3.0065 10.4815 H 0 0 0 0 0 0 -0.9495 6.0928 5.2451 H 0 0 0 0 0 0 -2.2586 7.1716 4.7977 H 0 0 0 0 0 0 -3.3386 4.4964 3.4211 H 0 0 0 0 0 0 -2.1200 5.0063 0.7512 H 0 0 0 0 0 0 -3.6108 4.1535 1.0922 H 0 0 0 0 0 0 -0.9279 2.5987 -0.4785 H 0 0 0 0 0 0 -2.6819 2.4200 -0.4278 H 0 0 0 0 0 0 -0.6630 0.3840 0.3203 H 0 0 0 0 0 0 -2.3801 0.1915 -0.0323 H 0 0 0 0 0 0 -2.6373 -0.0316 2.3082 H 0 0 0 0 0 0 -1.0343 0.6520 2.5988 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 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04249931 > 19_S_24_18_21_20 > -23.2543 > 0.000152354 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249931-1701 $$$$ ZINC04249994 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -8.0864 2.4736 1.0309 C 0 0 0 0 0 0 -6.5809 2.3249 0.7862 C 0 0 0 0 0 0 -6.2718 1.5589 -0.5075 C 0 0 0 0 0 0 -4.8353 1.4393 -0.7034 N 0 0 0 0 0 0 -4.2638 0.8220 -1.7444 C 0 0 0 0 0 0 -4.9203 0.2951 -2.6380 O 0 0 0 0 0 0 -2.7364 0.7862 -1.7982 C 0 0 0 0 0 0 -1.9025 1.6130 -0.3968 S 0 0 0 0 0 0 -0.2172 1.3394 -0.8519 C 0 0 0 0 0 0 0.1422 0.6796 -1.9657 N 0 0 0 0 0 0 1.5202 0.6631 -1.9874 N 0 0 0 0 0 0 1.8506 1.3163 -0.8820 C 0 0 0 0 0 0 0.8454 1.7686 -0.1218 N 0 0 0 0 0 0 1.0618 2.4819 1.0848 C 0 0 0 0 0 0 2.3550 2.6896 1.4415 C 0 0 0 0 0 0 3.4970 2.2183 0.6499 C 0 0 0 0 0 0 4.6696 2.3988 0.9602 O 0 0 0 0 0 0 3.1754 1.5546 -0.4734 N 0 0 0 0 0 0 3.9178 1.2064 -1.0586 H 0 0 0 0 0 0 -0.1219 2.9686 1.9023 C 0 0 0 0 0 0 -8.5669 3.0175 0.2168 H 0 0 0 0 0 0 -8.5709 1.5002 1.1144 H 0 0 0 0 0 0 -8.2794 3.0203 1.9543 H 0 0 0 0 0 0 -6.1308 1.8103 1.6363 H 0 0 0 0 0 0 -6.1269 3.3161 0.7456 H 0 0 0 0 0 0 -6.7100 2.0706 -1.3667 H 0 0 0 0 0 0 -6.7139 0.5612 -0.4737 H 0 0 0 0 0 0 -4.2126 1.8428 -0.0185 H 0 0 0 0 0 0 -2.4201 1.2518 -2.7323 H 0 0 0 0 0 0 -2.4241 -0.2579 -1.8391 H 0 0 0 0 0 0 2.5722 3.2280 2.3526 H 0 0 0 0 0 0 0.2121 3.4965 2.7961 H 0 0 0 0 0 0 -0.7354 3.6590 1.3228 H 0 0 0 0 0 0 -0.7394 2.1306 2.2270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04249994 > -29.3415 > 0.00015555 > 1 > ZINC04249994-1702 $$$$ ZINC04249997 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.2351 2.3540 2.1894 C 0 0 0 0 0 0 1.3122 2.0796 1.1546 C 0 0 0 0 0 0 2.6392 2.0630 1.4404 C 0 0 0 0 0 0 3.6780 1.7975 0.4387 C 0 0 0 0 0 0 4.8796 1.7795 0.6830 O 0 0 0 0 0 0 3.2237 1.5672 -0.8048 N 0 0 0 0 0 0 3.8906 1.3786 -1.5359 H 0 0 0 0 0 0 1.8592 1.5744 -1.1465 C 0 0 0 0 0 0 0.9525 1.8225 -0.1929 N 0 0 0 0 0 0 -0.1904 1.7371 -0.9231 C 0 0 0 0 0 0 0.0326 1.4576 -2.2181 N 0 0 0 0 0 0 1.3983 1.3489 -2.3689 N 0 0 0 0 0 0 -1.8090 1.9673 -0.2527 S 0 0 0 0 0 0 -2.8058 1.7125 -1.7645 C 0 0 0 0 0 0 -4.3159 1.8397 -1.5642 C 0 0 0 0 0 0 -5.0665 1.6847 -2.5235 O 0 0 0 0 0 0 -4.7472 2.1201 -0.3225 N 0 0 0 0 0 0 -6.1170 2.2987 0.1661 C 0 0 0 0 0 0 -6.9373 1.0085 -0.0326 C 0 0 0 0 0 0 -6.0230 2.6035 1.6709 C 0 0 0 0 0 0 -6.7963 3.4871 -0.5434 C 0 0 0 0 0 0 0.6742 2.5314 3.1717 H 0 0 0 0 0 0 -0.3419 3.2399 1.9226 H 0 0 0 0 0 0 -0.4407 1.5033 2.2803 H 0 0 0 0 0 0 2.9644 2.2531 2.4530 H 0 0 0 0 0 0 -2.5036 2.4360 -2.5225 H 0 0 0 0 0 0 -2.6012 0.7206 -2.1691 H 0 0 0 0 0 0 -4.0057 2.2179 0.3566 H 0 0 0 0 0 0 -6.4557 0.1506 0.4377 H 0 0 0 0 0 0 -7.9340 1.1031 0.3992 H 0 0 0 0 0 0 -7.0703 0.7707 -1.0887 H 0 0 0 0 0 0 -5.4484 3.5109 1.8618 H 0 0 0 0 0 0 -7.0122 2.7496 2.1070 H 0 0 0 0 0 0 -5.5463 1.7882 2.2169 H 0 0 0 0 0 0 -6.9263 3.3023 -1.6104 H 0 0 0 0 0 0 -7.7875 3.6794 -0.1317 H 0 0 0 0 0 0 -6.2138 4.4030 -0.4387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04249997 > -28.9556 > 0.000122513 > 1 > ZINC04249997-1703 $$$$ ZINC04249999 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3983 2.9972 1.7786 C 0 0 0 0 0 0 0.7953 2.3851 1.0665 C 0 0 0 0 0 0 2.0713 2.4883 1.5181 C 0 0 0 0 0 0 3.2226 1.8946 0.8287 C 0 0 0 0 0 0 4.3801 1.9803 1.2249 O 0 0 0 0 0 0 2.9281 1.2282 -0.3004 N 0 0 0 0 0 0 3.6780 0.7985 -0.8178 H 0 0 0 0 0 0 1.6218 1.0959 -0.8056 C 0 0 0 0 0 0 0.6075 1.6583 -0.1367 N 0 0 0 0 0 0 -0.4313 1.3029 -0.9371 C 0 0 0 0 0 0 -0.0504 0.5822 -2.0052 N 0 0 0 0 0 0 1.3181 0.4418 -1.9182 N 0 0 0 0 0 0 -2.1124 1.7438 -0.6258 S 0 0 0 0 0 0 -2.9388 0.6722 -1.8533 C 0 0 0 0 0 0 -4.4657 0.7125 -1.8028 C 0 0 0 0 0 0 -5.1212 -0.1478 -2.3846 O 0 0 0 0 0 0 -5.0364 1.7032 -1.1086 N 0 0 0 0 0 0 -6.4668 1.8511 -0.8780 C 0 0 0 0 0 0 -6.8662 1.1455 0.4218 C 0 0 0 0 0 0 -6.1416 1.7373 1.4904 O 0 0 0 0 0 0 -6.4107 1.1174 2.7360 C 0 0 0 0 0 0 -0.0879 3.5161 2.6860 H 0 0 0 0 0 0 -0.9001 3.7243 1.1394 H 0 0 0 0 0 0 -1.1137 2.2271 2.0690 H 0 0 0 0 0 0 2.2665 3.0319 2.4311 H 0 0 0 0 0 0 -2.6226 0.9574 -2.8571 H 0 0 0 0 0 0 -2.6220 -0.3598 -1.6983 H 0 0 0 0 0 0 -4.4186 2.3195 -0.5995 H 0 0 0 0 0 0 -6.7043 2.9131 -0.8140 H 0 0 0 0 0 0 -7.0400 1.4528 -1.7175 H 0 0 0 0 0 0 -7.9388 1.2526 0.5902 H 0 0 0 0 0 0 -6.6495 0.0776 0.3543 H 0 0 0 0 0 0 -7.4676 1.1928 2.9955 H 0 0 0 0 0 0 -6.1277 0.0639 2.7221 H 0 0 0 0 0 0 -5.8361 1.6083 3.5215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04249999 > -34.1168 > 0.000146873 > 1 > ZINC04249999-1704 $$$$ ZINC04250296 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.3354 -3.2084 -0.9627 C 0 0 0 0 0 0 -0.9960 -2.7323 -0.3902 C 0 0 0 0 0 0 -0.2911 -1.7227 -1.3109 C 0 0 0 0 0 0 0.9708 -1.1524 -0.6814 C 0 0 0 0 0 0 2.2126 -1.6169 -0.9724 C 0 0 0 0 0 0 3.4395 -1.0720 -0.3830 C 0 0 0 0 0 0 4.5659 -1.4866 -0.6343 O 0 0 0 0 0 0 3.2541 -0.0574 0.4772 N 0 0 0 0 0 0 4.0605 0.3588 0.9147 H 0 0 0 0 0 0 1.9892 0.4638 0.8026 C 0 0 0 0 0 0 0.8987 -0.0696 0.2361 N 0 0 0 0 0 0 -0.0627 0.7039 0.8089 C 0 0 0 0 0 0 0.4319 1.6256 1.6515 N 0 0 0 0 0 0 1.7998 1.4654 1.6502 N 0 0 0 0 0 0 -1.7915 0.5530 0.4970 S 0 0 0 0 0 0 -2.4261 1.1674 2.0948 C 0 0 0 0 0 0 -3.9097 0.8897 2.3369 C 0 0 0 0 0 0 -4.4720 1.3751 3.3146 O 0 0 0 0 0 0 -4.5446 0.1025 1.4626 N 0 0 0 0 0 0 -5.9418 -0.2919 1.5394 C 0 0 0 0 0 0 -6.4618 -0.5929 0.1312 C 0 0 0 0 0 0 -5.5983 -1.5433 -0.4764 O 0 0 0 0 0 0 -6.0085 -1.8875 -1.7891 C 0 0 0 0 0 0 -3.0223 -2.3722 -1.0971 H 0 0 0 0 0 0 -2.2054 -3.6958 -1.9293 H 0 0 0 0 0 0 -2.8155 -3.9218 -0.2922 H 0 0 0 0 0 0 -0.3455 -3.5921 -0.2241 H 0 0 0 0 0 0 -1.1692 -2.2924 0.5922 H 0 0 0 0 0 0 -0.9587 -0.9180 -1.6146 H 0 0 0 0 0 0 -0.0210 -2.2227 -2.2422 H 0 0 0 0 0 0 2.3187 -2.4344 -1.6708 H 0 0 0 0 0 0 -1.8668 0.7020 2.9071 H 0 0 0 0 0 0 -2.2523 2.2418 2.1628 H 0 0 0 0 0 0 -4.0157 -0.2623 0.6811 H 0 0 0 0 0 0 -6.0234 -1.1766 2.1717 H 0 0 0 0 0 0 -6.5465 0.4910 2.0011 H 0 0 0 0 0 0 -7.4806 -0.9800 0.1848 H 0 0 0 0 0 0 -6.4885 0.3230 -0.4619 H 0 0 0 0 0 0 -7.0075 -2.3258 -1.7893 H 0 0 0 0 0 0 -6.0084 -1.0154 -2.4443 H 0 0 0 0 0 0 -5.3210 -2.6220 -2.2086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 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 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 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04250296 > -36.7268 > 0.000134668 > 1 > ZINC04250296-1705 $$$$ ZINC04250412 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9004 9.1790 7.2780 C 0 0 0 0 0 0 -2.5685 9.2319 5.9084 C 0 0 0 0 0 0 -2.5335 8.1654 5.0546 C 0 0 0 0 0 0 -3.1929 8.3153 3.8059 N 0 0 0 0 0 0 -3.8066 9.4460 3.4437 C 0 0 0 0 0 0 -3.8085 10.5303 4.3304 N 0 0 0 0 0 0 -4.2725 11.3752 4.0389 H 0 0 0 0 0 0 -3.2322 10.5027 5.5411 C 0 0 0 0 0 0 -3.2806 11.5006 6.2556 O 0 0 0 0 0 0 -4.3857 9.4657 2.2518 N 0 0 0 0 0 0 -4.1392 8.2037 1.7606 N 0 0 0 0 0 0 -3.4366 7.5553 2.7042 C 0 0 0 0 0 0 -2.9182 5.8779 2.5143 S 0 0 0 0 0 0 -3.1688 5.6857 0.7149 C 0 0 0 0 0 0 -2.6773 4.3548 0.1469 C 0 0 0 0 0 0 -2.5343 4.2211 -1.0655 O 0 0 0 0 0 0 -2.4140 3.3715 1.0144 N 0 0 0 0 0 0 -1.8510 2.0754 0.6665 C 0 0 0 0 0 0 -0.3215 2.1318 0.7631 C 0 0 2 0 0 0 0.0769 2.9046 0.1018 H 0 0 0 0 0 0 0.3795 0.8036 0.4882 C 0 0 0 0 0 0 1.6622 0.8970 1.3049 C 0 0 0 0 0 0 1.4574 2.1281 2.1920 C 0 0 0 0 0 0 0.0695 2.4121 2.0982 O 0 0 0 0 0 0 -1.8308 6.8441 5.3463 C 0 0 0 0 0 0 -2.2106 9.9982 7.9279 H 0 0 0 0 0 0 -2.1543 8.2569 7.8003 H 0 0 0 0 0 0 -0.8172 9.2340 7.1698 H 0 0 0 0 0 0 -2.6470 6.4890 0.1933 H 0 0 0 0 0 0 -4.2290 5.7874 0.4814 H 0 0 0 0 0 0 -2.4855 3.5968 1.9965 H 0 0 0 0 0 0 -2.1591 1.7739 -0.3365 H 0 0 0 0 0 0 -2.2471 1.3284 1.3546 H 0 0 0 0 0 0 -0.2254 -0.0271 0.8540 H 0 0 0 0 0 0 0.5613 0.6438 -0.5750 H 0 0 0 0 0 0 1.8020 -0.0034 1.9040 H 0 0 0 0 0 0 2.5413 1.0179 0.6711 H 0 0 0 0 0 0 1.7589 1.9574 3.2259 H 0 0 0 0 0 0 2.0244 2.9778 1.8082 H 0 0 0 0 0 0 -1.2687 6.8565 6.2783 H 0 0 0 0 0 0 -2.5551 6.0318 5.4134 H 0 0 0 0 0 0 -1.1123 6.6119 4.5601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04250412 > 19_S_24_18_21_20 > -23.4114 > 9.79979e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04250412-1706 $$$$ ZINC04250454 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.3560 2.2085 1.8246 C 0 0 0 0 0 0 -0.1199 2.4908 2.0830 C 0 0 0 0 0 0 -0.5996 3.7678 2.1641 C 0 0 0 0 0 0 -1.9914 3.9217 2.4006 N 0 0 0 0 0 0 -2.8156 2.8826 2.5656 C 0 0 0 0 0 0 -2.2926 1.5850 2.4981 N 0 0 0 0 0 0 -2.9279 0.8146 2.6288 H 0 0 0 0 0 0 -0.9994 1.3148 2.2668 C 0 0 0 0 0 0 -0.6252 0.1458 2.2249 O 0 0 0 0 0 0 -4.0949 3.1528 2.7821 N 0 0 0 0 0 0 -4.1360 4.5283 2.7523 N 0 0 0 0 0 0 -2.8796 4.9449 2.5234 C 0 0 0 0 0 0 -2.4592 6.6541 2.3775 S 0 0 0 0 0 0 -3.9855 7.4009 3.0486 C 0 0 0 0 0 0 -3.9328 8.9210 3.1958 C 0 0 0 0 0 0 -4.7596 9.4983 3.8969 O 0 0 0 0 0 0 -2.9642 9.5725 2.5428 N 0 0 0 0 0 0 -2.7046 11.0026 2.6352 C 0 0 0 0 0 0 -1.6938 11.2826 3.7518 C 0 0 0 0 0 0 -0.4915 10.5905 3.4478 O 0 0 0 0 0 0 0.4953 10.7522 4.4519 C 0 0 0 0 0 0 0.2535 5.0245 2.0307 C 0 0 0 0 0 0 1.5433 1.1685 1.5543 H 0 0 0 0 0 0 1.9424 2.4295 2.7165 H 0 0 0 0 0 0 1.7303 2.8145 0.9999 H 0 0 0 0 0 0 -4.8286 7.1485 2.4049 H 0 0 0 0 0 0 -4.1918 6.9725 4.0302 H 0 0 0 0 0 0 -2.2829 9.0087 2.0545 H 0 0 0 0 0 0 -2.3110 11.3504 1.6800 H 0 0 0 0 0 0 -3.6289 11.5559 2.8124 H 0 0 0 0 0 0 -1.5031 12.3546 3.8224 H 0 0 0 0 0 0 -2.0933 10.9563 4.7140 H 0 0 0 0 0 0 1.3968 10.2075 4.1710 H 0 0 0 0 0 0 0.7628 11.8021 4.5786 H 0 0 0 0 0 0 0.1515 10.3601 5.4101 H 0 0 0 0 0 0 1.3180 4.8110 1.9530 H 0 0 0 0 0 0 -0.0313 5.5881 1.1419 H 0 0 0 0 0 0 0.1337 5.6623 2.9065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04250454 > -34.2717 > 0.000100101 > 1 > ZINC04250454-1707 $$$$ ZINC04254814 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.9381 -5.9920 -2.4455 C 0 0 0 0 0 0 -1.6119 -5.1869 -1.1728 C 0 0 0 0 0 0 0.8876 -5.2901 -1.4396 C 0 0 0 0 0 0 1.0864 -6.3641 -0.3566 C 0 0 0 0 0 0 -0.3371 -3.2480 -2.1118 C 0 0 0 0 0 0 -1.2017 -2.1322 -1.5452 C 0 0 0 0 0 0 -0.6675 -1.2770 -0.5584 C 0 0 0 0 0 0 -1.4379 -0.2191 -0.0306 C 0 0 0 0 0 0 -2.7497 -0.0134 -0.5051 C 0 0 0 0 0 0 -3.2921 -0.8637 -1.4861 C 0 0 0 0 0 0 -2.5219 -1.9227 -2.0047 C 0 0 0 0 0 0 -3.0564 -2.7524 -2.9447 O 0 0 0 0 0 0 -0.9185 0.6058 0.9096 N 0 0 0 0 0 0 -0.1025 1.7178 0.6422 C 0 0 0 0 0 0 0.2850 2.5590 1.5400 N 0 0 0 0 0 0 -0.1900 2.3701 2.8367 C 0 0 0 0 0 0 -0.8431 1.3420 3.2675 N 0 0 0 0 0 0 -1.0063 0.2109 2.3473 C 0 0 0 0 0 0 -2.3764 -0.4151 2.6954 C 0 0 0 0 0 0 0.1076 -0.8037 2.6936 C 0 0 0 0 0 0 0.0430 3.3819 3.7216 N 0 0 0 0 0 0 0.2835 1.9118 -0.6653 N 0 0 0 0 0 0 -2.9089 -6.4790 -2.3418 H 0 0 0 0 0 0 -2.0000 -5.3607 -3.3321 H 0 0 0 0 0 0 -1.2120 -6.7817 -2.6384 H 0 0 0 0 0 0 -1.6051 -5.8629 -0.3173 H 0 0 0 0 0 0 -2.4296 -4.4966 -0.9646 H 0 0 0 0 0 0 0.8580 -5.7506 -2.4285 H 0 0 0 0 0 0 1.7743 -4.6535 -1.4349 H 0 0 0 0 0 0 1.1057 -5.9348 0.6460 H 0 0 0 0 0 0 0.3123 -7.1318 -0.3850 H 0 0 0 0 0 0 2.0378 -6.8784 -0.5031 H 0 0 0 0 0 0 -0.6464 -3.5143 -3.1232 H 0 0 0 0 0 0 0.6702 -2.8418 -2.2180 H 0 0 0 0 0 0 0.3493 -1.3986 -0.2123 H 0 0 0 0 0 0 -3.3395 0.8042 -0.1133 H 0 0 0 0 0 0 -4.3017 -0.6870 -1.8296 H 0 0 0 0 0 0 -3.8918 -2.4523 -3.2833 H 0 0 0 0 0 0 -2.5622 -1.3411 2.1520 H 0 0 0 0 0 0 -2.4435 -0.6516 3.7583 H 0 0 0 0 0 0 -3.1908 0.2746 2.4699 H 0 0 0 0 0 0 1.0959 -0.4054 2.4585 H 0 0 0 0 0 0 0.1028 -1.0459 3.7574 H 0 0 0 0 0 0 -0.0123 -1.7398 2.1519 H 0 0 0 0 0 0 -0.2830 3.3674 4.6724 H 0 0 0 0 0 0 0.5214 4.2231 3.4470 H 0 0 0 0 0 0 -0.1210 1.4295 -1.4501 H 0 0 0 0 0 0 0.8108 2.7323 -0.9265 H 0 0 0 0 0 0 -0.3178 -4.4410 -1.2223 N 0 3 0 0 0 0 -0.2078 -4.0450 -0.2991 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 26 1 0 0 0 2 27 1 0 0 0 2 49 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 49 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 49 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC04254814 > -36.0015 > 5.26019e-05 > 1 > ZINC04254814-1708 $$$$ ZINC04258207 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.6707 17.3276 -1.8833 C 0 0 0 0 0 0 -0.4213 16.8210 -0.5815 O 0 0 0 0 0 0 -0.1297 15.4796 -0.4407 C 0 0 0 0 0 0 -0.0760 14.5712 -1.5275 C 0 0 0 0 0 0 0.2263 13.2142 -1.3136 C 0 0 0 0 0 0 0.4803 12.7457 -0.0113 C 0 0 0 0 0 0 0.4290 13.6423 1.0742 C 0 0 0 0 0 0 0.1243 15.0117 0.8698 C 0 0 0 0 0 0 0.0570 15.9382 1.8902 O 0 0 0 0 0 0 0.3132 15.5040 3.2170 C 0 0 0 0 0 0 0.8004 11.2831 0.2299 C 0 0 0 0 0 0 -0.4451 10.4858 0.6516 C 0 0 0 0 0 0 -0.1374 9.0772 0.8704 N 0 0 0 0 0 0 0.4506 8.5812 1.9660 C 0 0 0 0 0 0 0.8067 9.2893 2.9036 O 0 0 0 0 0 0 0.6662 7.0669 2.0275 C 0 0 0 0 0 0 0.5267 6.2082 0.4224 S 0 0 0 0 0 0 0.7865 4.4932 0.9779 C 0 0 0 0 0 0 0.7463 3.4512 -0.1209 C 0 0 0 0 0 0 1.0848 3.8145 -1.3865 N 0 0 0 0 0 0 1.1048 4.7480 -1.7737 H 0 0 0 0 0 0 0.8319 2.6984 -2.1182 N 0 0 0 0 0 0 1.0129 2.6614 -3.1116 H 0 0 0 0 0 0 0.4376 1.7232 -1.2869 C 0 0 0 0 0 0 0.1779 0.5815 -1.6546 O 0 0 0 0 0 0 0.3793 2.2252 0.0105 N 0 0 0 0 0 0 -0.8772 18.3958 -1.8185 H 0 0 0 0 0 0 0.1952 17.1987 -2.5340 H 0 0 0 0 0 0 -1.5407 16.8510 -2.3367 H 0 0 0 0 0 0 -0.2642 14.8922 -2.5398 H 0 0 0 0 0 0 0.2613 12.5375 -2.1552 H 0 0 0 0 0 0 0.6261 13.2546 2.0620 H 0 0 0 0 0 0 0.2235 16.3523 3.8954 H 0 0 0 0 0 0 -0.4075 14.7499 3.5362 H 0 0 0 0 0 0 1.3239 15.1067 3.3187 H 0 0 0 0 0 0 1.5700 11.2181 1.0009 H 0 0 0 0 0 0 1.2366 10.8544 -0.6730 H 0 0 0 0 0 0 -1.2122 10.5580 -0.1199 H 0 0 0 0 0 0 -0.8772 10.9130 1.5591 H 0 0 0 0 0 0 -0.3862 8.4101 0.1535 H 0 0 0 0 0 0 -0.0622 6.6489 2.7227 H 0 0 0 0 0 0 1.6537 6.8756 2.4488 H 0 0 0 0 0 0 0.0259 4.2464 1.7198 H 0 0 0 0 0 0 1.7504 4.4247 1.4830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 26 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M END > ZINC04258207 > 1.52058 > 9.92195e-05 > 1 > ZINC04258207-1709 $$$$ ZINC04260750 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.4636 2.7735 4.2216 C 0 0 0 0 0 0 -1.7000 3.7529 3.5572 C 0 0 0 0 0 0 -1.3448 3.5729 2.2062 C 0 0 0 0 0 0 -1.7532 2.4141 1.5131 C 0 0 0 0 0 0 -2.5162 1.4346 2.1829 C 0 0 0 0 0 0 -2.8706 1.6139 3.5339 C 0 0 0 0 0 0 -1.3541 2.2107 0.0576 C 0 0 0 0 0 0 -0.1080 1.4273 -0.0949 N 0 0 0 0 0 0 -0.2052 0.0671 -0.1190 C 0 0 0 0 0 0 -1.2925 -0.5062 -0.2275 O 0 0 0 0 0 0 1.0859 -0.7777 0.0007 C 0 0 2 0 0 0 1.2140 -1.0460 1.0512 H 0 0 0 0 0 0 2.3076 -0.0087 -0.5019 C 0 0 1 0 0 0 3.1989 -0.3881 0.0008 H 0 0 0 0 0 0 2.3714 -0.3495 -1.9909 C 0 0 0 0 0 0 1.9096 -1.8057 -2.0298 C 0 0 0 0 0 0 1.0621 -1.9768 -0.8455 N 0 0 0 0 0 0 0.4798 -3.1376 -0.4749 C 0 0 0 0 0 0 -0.0835 -3.2551 0.6138 O 0 0 0 0 0 0 0.5838 -4.3240 -1.4352 C 0 0 0 0 0 0 -0.0358 -5.6325 -0.9062 C 0 0 0 0 0 0 0.1711 -6.7844 -1.8869 C 0 0 0 0 0 0 0.7664 -6.5459 -2.9622 O 0 0 0 0 0 0 2.2073 1.4201 -0.2650 N 0 0 0 0 0 0 1.0722 2.1117 -0.0844 C 0 0 0 0 0 0 1.1551 3.3308 0.0519 O 0 0 0 0 0 0 -2.7344 2.9088 5.2584 H 0 0 0 0 0 0 -1.3829 4.6410 4.0837 H 0 0 0 0 0 0 -0.7513 4.3238 1.7037 H 0 0 0 0 0 0 -2.8275 0.5382 1.6634 H 0 0 0 0 0 0 -3.4519 0.8572 4.0405 H 0 0 0 0 0 0 -1.2675 3.1859 -0.4252 H 0 0 0 0 0 0 -2.1873 1.7436 -0.4709 H 0 0 0 0 0 0 1.6755 0.2664 -2.5635 H 0 0 0 0 0 0 3.3652 -0.2160 -2.4201 H 0 0 0 0 0 0 1.3711 -2.0332 -2.9515 H 0 0 0 0 0 0 2.7671 -2.4778 -1.9639 H 0 0 0 0 0 0 0.1025 -4.0562 -2.3762 H 0 0 0 0 0 0 1.6360 -4.5049 -1.6554 H 0 0 0 0 0 0 0.4106 -5.9139 0.0471 H 0 0 0 0 0 0 -1.1055 -5.5114 -0.7383 H 0 0 0 0 0 0 3.0589 1.9612 -0.2482 H 0 0 0 0 0 0 -0.2667 -7.8989 -1.5354 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 25 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 17 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 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 M CHG 1 43 -1 M END > ZINC04260750 > 11_S_17_9_13_12 > 13_R_24_11_15_14 > -37.4815 > 6.50983e-05 > 1 > 11_S_17_9_13_12 > 13_R_24_11_15_14 > 11_S_17_9_13_12 > 13_R_24_11_15_14 > ZINC04260750-1710 $$$$ ZINC04266125 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.9767 5.2195 7.1225 C 0 0 0 0 0 0 -3.7679 4.3993 6.0926 C 0 0 0 0 0 0 -5.0943 5.0598 5.6883 C 0 0 0 0 0 0 -2.9191 4.0587 4.8771 C 0 0 0 0 0 0 -2.6763 2.7796 4.6453 N 0 0 0 0 0 0 -1.9249 2.4495 3.5724 C 0 0 0 0 0 0 -1.4124 3.4423 2.7295 C 0 0 0 0 0 0 -1.7425 4.7750 3.0699 C 0 0 0 0 0 0 -2.4934 5.0704 4.1412 N 0 0 0 0 0 0 -1.2623 6.2129 2.1542 S 0 0 0 0 0 0 -1.8836 7.6511 3.0864 C 0 0 0 0 0 0 -1.5140 8.9978 2.4709 C 0 0 0 0 0 0 -1.9001 10.0443 2.9751 O 0 0 0 0 0 0 -0.7616 9.0032 1.3762 N 0 0 0 0 0 0 -0.5706 3.0161 1.5623 C 0 0 0 0 0 0 0.0374 3.8431 0.8830 O 0 0 0 0 0 0 -0.5298 1.6847 1.2941 N 0 0 0 0 0 0 -1.0439 0.7120 2.1032 C 0 0 0 0 0 0 -0.9540 -0.4819 1.7953 O 0 0 0 0 0 0 -1.6447 1.0887 3.2651 N 0 0 0 0 0 0 -2.1177 0.0600 4.2072 C 0 0 0 0 0 0 0.1721 1.2386 0.0715 C 0 0 0 0 0 0 -3.5714 5.4147 8.0144 H 0 0 0 0 0 0 -2.0759 4.6878 7.4299 H 0 0 0 0 0 0 -2.6691 6.1795 6.7065 H 0 0 0 0 0 0 -4.0251 3.4559 6.5776 H 0 0 0 0 0 0 -5.6534 4.4178 5.0073 H 0 0 0 0 0 0 -5.7218 5.2530 6.5578 H 0 0 0 0 0 0 -4.9207 6.0094 5.1809 H 0 0 0 0 0 0 -2.9693 7.5859 3.1624 H 0 0 0 0 0 0 -1.4904 7.6144 4.1027 H 0 0 0 0 0 0 -0.4662 8.1166 0.9919 H 0 0 0 0 0 0 -0.5095 9.8839 0.9596 H 0 0 0 0 0 0 -1.6057 -0.8978 4.1044 H 0 0 0 0 0 0 -1.9645 0.3743 5.2401 H 0 0 0 0 0 0 -3.1847 -0.1105 4.0632 H 0 0 0 0 0 0 -0.3882 0.4616 -0.4518 H 0 0 0 0 0 0 1.1481 0.8272 0.3316 H 0 0 0 0 0 0 0.3347 2.0262 -0.6660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 20 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 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04266125 > -161.939 > 8.68529e-05 > 1 > ZINC04266125-1711 $$$$ ZINC04266515 3D Structure written by MMmdl. 37 36 0 0 1 0 999 V2000 1.3998 -2.0141 1.0765 C 0 0 0 0 0 0 1.1723 -0.4903 1.1063 C 0 0 0 0 0 0 2.4943 0.2633 0.8582 C 0 0 0 0 0 0 -0.0085 -0.0387 0.1931 C 0 0 1 0 0 0 -0.8861 -0.6006 0.5184 H 0 0 0 0 0 0 -0.3845 1.4572 0.3211 C 0 0 0 0 0 0 -0.8187 1.8885 1.7359 C 0 0 0 0 0 0 -1.2757 3.3643 1.8283 C 0 0 1 0 0 0 -0.5151 3.9928 1.3653 H 0 0 0 0 0 0 -2.6230 3.6264 1.1285 C 0 0 0 0 0 0 -1.3660 3.8441 3.2879 C 0 0 0 0 0 0 -1.3753 2.9829 4.1949 O 0 0 0 0 0 0 0.2400 -0.3699 -1.2599 C 0 0 0 0 0 0 -0.4450 -1.2624 -1.8803 N 0 0 0 0 0 0 -0.1230 -1.4851 -3.1849 N 0 0 0 0 0 0 -0.7111 -2.3705 -3.9959 C 0 0 0 0 0 0 -0.3718 -2.5542 -5.1538 O 0 0 0 0 0 0 -1.7010 -3.0418 -3.4374 N 0 0 0 0 0 0 1.7653 -2.3547 0.1074 H 0 0 0 0 0 0 2.1314 -2.3140 1.8272 H 0 0 0 0 0 0 0.4757 -2.5517 1.2914 H 0 0 0 0 0 0 0.8795 -0.2695 2.1333 H 0 0 0 0 0 0 2.3728 1.3381 0.9956 H 0 0 0 0 0 0 3.2599 -0.0570 1.5652 H 0 0 0 0 0 0 2.8838 0.0926 -0.1450 H 0 0 0 0 0 0 0.4379 2.0913 -0.0103 H 0 0 0 0 0 0 -1.2078 1.6625 -0.3636 H 0 0 0 0 0 0 -1.6158 1.2416 2.1043 H 0 0 0 0 0 0 0.0175 1.7523 2.4225 H 0 0 0 0 0 0 -2.9484 4.6554 1.2885 H 0 0 0 0 0 0 -2.5584 3.4704 0.0538 H 0 0 0 0 0 0 -3.3994 2.9735 1.5273 H 0 0 0 0 0 0 1.0341 0.1810 -1.7664 H 0 0 0 0 0 0 0.6342 -0.9349 -3.5627 H 0 0 0 0 0 0 -1.9100 -2.8118 -2.4788 H 0 0 0 0 0 0 -2.2034 -3.7220 -3.9769 H 0 0 0 0 0 0 -1.4416 5.0790 3.4622 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 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 6 1 0 0 0 4 13 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 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC04266515 > 4_R_13_2_6_5 > 8_R_11_7_10_9 > -53.0804 > 0.000106569 > 1 > 4_R_13_2_6_5 > 8_R_11_7_10_9 > 4_R_13_2_6_5 > 8_R_11_7_10_9 > ZINC04266515-1712 $$$$