ZINC00823151 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.6624 3.0559 -0.4627 C 0 0 0 0 0 0 2.6897 1.5380 -0.2765 C 0 0 0 0 0 0 1.3567 1.0560 -0.3644 O 0 0 0 0 0 0 1.1234 -0.2967 -0.2112 C 0 0 0 0 0 0 2.1566 -1.2395 0.0046 C 0 0 0 0 0 0 1.8570 -2.6048 0.1464 C 0 0 0 0 0 0 0.5254 -3.0573 0.0821 C 0 0 0 0 0 0 -0.5324 -2.1323 -0.1280 C 0 0 0 0 0 0 -0.2182 -0.7511 -0.2781 C 0 0 0 0 0 0 -1.2575 0.1819 -0.5004 C 0 0 0 0 0 0 -2.5973 -0.2375 -0.5762 C 0 0 0 0 0 0 -2.9124 -1.5977 -0.4265 C 0 0 0 0 0 0 -1.8888 -2.5359 -0.2022 C 0 0 0 0 0 0 0.2671 -4.8394 0.2336 S 0 0 0 0 0 0 1.5645 -5.5274 0.3129 O 0 0 0 0 0 0 -0.7956 -5.1162 1.2098 O 0 0 0 0 0 0 -0.3953 -5.2949 -1.2877 N 0 0 0 0 0 0 -0.0373 -4.8679 -2.5104 C 0 0 0 0 0 0 1.3190 -4.6587 -2.8435 C 0 0 0 0 0 0 1.6725 -4.1998 -4.1270 C 0 0 0 0 0 0 0.6730 -3.9509 -5.0867 C 0 0 0 0 0 0 -0.6801 -4.1656 -4.7616 C 0 0 0 0 0 0 -1.0366 -4.6247 -3.4788 C 0 0 0 0 0 0 -3.0616 -4.9177 -3.0284 I 0 0 0 0 0 0 3.6666 3.4754 -0.4033 H 0 0 0 0 0 0 2.2438 3.3221 -1.4335 H 0 0 0 0 0 0 2.0536 3.5318 0.3063 H 0 0 0 0 0 0 3.1202 1.2963 0.6965 H 0 0 0 0 0 0 3.3111 1.0855 -1.0508 H 0 0 0 0 0 0 3.1928 -0.9444 0.0625 H 0 0 0 0 0 0 2.6566 -3.3135 0.3043 H 0 0 0 0 0 0 -1.0343 1.2327 -0.6161 H 0 0 0 0 0 0 -3.3818 0.4858 -0.7465 H 0 0 0 0 0 0 -3.9413 -1.9241 -0.4809 H 0 0 0 0 0 0 -2.1795 -3.5679 -0.0884 H 0 0 0 0 0 0 -1.3539 -5.5961 -1.2095 H 0 0 0 0 0 0 2.0993 -4.8581 -2.1230 H 0 0 0 0 0 0 2.7126 -4.0435 -4.3752 H 0 0 0 0 0 0 0.9436 -3.5991 -6.0722 H 0 0 0 0 0 0 -1.4489 -3.9764 -5.4963 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 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 14 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 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 35 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 36 1 0 0 0 18 23 2 0 0 0 18 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 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M END > ZINC00823151 > -0.345776 > 4.66984e-05 > 1 $$$$ ZINC01127354 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.7167 3.9139 -0.3085 C 0 0 0 0 0 0 0.7820 2.4603 -0.2781 N 0 0 0 0 0 0 -0.1868 1.6683 0.1886 C 0 0 0 0 0 0 -1.2263 2.1505 0.6349 O 0 0 0 0 0 0 0.1000 0.2246 0.1481 C 0 0 0 0 0 0 -0.9583 -0.6170 0.2224 C 0 0 0 0 0 0 -0.9344 -2.0905 0.1833 C 0 0 0 0 0 0 -0.1250 -2.8036 -0.7445 C 0 0 0 0 0 0 -0.0951 -4.2164 -0.7520 C 0 0 0 0 0 0 -0.8932 -4.8912 0.1835 C 0 0 0 0 0 0 -1.6869 -4.2093 1.0813 C 0 0 0 0 0 0 -1.7330 -2.8063 1.1076 C 0 0 0 0 0 0 -2.3518 -5.0957 1.8647 O 0 0 0 0 0 0 -1.9571 -6.3696 1.4233 C 0 0 0 0 0 0 -1.0352 -6.2270 0.3729 O 0 0 0 0 0 0 1.3989 -0.3189 0.1372 N 0 0 0 0 0 0 2.4020 -0.1030 -0.7265 C 0 0 0 0 0 0 2.3793 0.7258 -1.6338 O 0 0 0 0 0 0 3.5901 -0.9890 -0.5067 C 0 0 0 0 0 0 4.2380 -0.9728 0.7503 C 0 0 0 0 0 0 5.3645 -1.7840 0.9864 C 0 0 0 0 0 0 5.8527 -2.6199 -0.0341 C 0 0 0 0 0 0 5.2117 -2.6455 -1.2869 C 0 0 0 0 0 0 4.0830 -1.8374 -1.5313 C 0 0 0 0 0 0 3.1607 -2.0014 -3.4084 I 0 0 0 0 0 0 1.6295 4.3237 -0.7407 H 0 0 0 0 0 0 -0.1287 4.2483 -0.9116 H 0 0 0 0 0 0 0.6002 4.3168 0.6986 H 0 0 0 0 0 0 1.5513 2.0018 -0.7617 H 0 0 0 0 0 0 -1.9532 -0.1936 0.2889 H 0 0 0 0 0 0 0.4644 -2.2698 -1.4758 H 0 0 0 0 0 0 0.5139 -4.7614 -1.4581 H 0 0 0 0 0 0 -2.3597 -2.2945 1.8233 H 0 0 0 0 0 0 -1.4941 -6.9156 2.2461 H 0 0 0 0 0 0 -2.8300 -6.9208 1.0710 H 0 0 0 0 0 0 1.5271 -1.1128 0.7446 H 0 0 0 0 0 0 3.8821 -0.3231 1.5378 H 0 0 0 0 0 0 5.8581 -1.7610 1.9479 H 0 0 0 0 0 0 6.7179 -3.2428 0.1428 H 0 0 0 0 0 0 5.5833 -3.2941 -2.0670 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 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 30 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 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 24 2 0 0 0 19 20 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 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC01127354 > 5.28129 > 6.58118e-05 > 1 $$$$ ZINC02544279 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.0974 -1.3308 -0.3657 C 0 0 0 0 0 0 -4.3831 -0.7775 -0.5004 C 0 0 0 0 0 0 -4.5440 0.6201 -0.5324 C 0 0 0 0 0 0 -3.4279 1.4757 -0.4310 C 0 0 0 0 0 0 -2.1268 0.9226 -0.2945 C 0 0 0 0 0 0 -1.9768 -0.4846 -0.2651 C 0 0 0 0 0 0 -0.9009 1.7848 -0.2089 C 0 0 0 0 0 0 -0.6831 2.6974 -1.0025 O 0 0 0 0 0 0 -0.0630 1.4683 0.7806 N 0 0 0 0 0 0 1.2710 2.0217 0.9617 C 0 0 0 0 0 0 2.2801 0.8753 0.9820 C 0 0 0 0 0 0 1.9349 -0.2280 1.4104 O 0 0 0 0 0 0 3.5130 1.1462 0.5293 N 0 0 0 0 0 0 4.5189 0.2397 0.4942 N 0 0 0 0 0 0 5.6448 0.6216 0.0057 C 0 0 0 0 0 0 6.8056 -0.2780 -0.0815 C 0 0 0 0 0 0 6.7376 -1.6257 0.3726 C 0 0 0 0 0 0 7.8600 -2.4810 0.2838 C 0 0 0 0 0 0 9.0394 -1.9566 -0.2659 C 0 0 0 0 0 0 9.1134 -0.6527 -0.7081 C 0 0 0 0 0 0 8.0141 0.2169 -0.6313 C 0 0 0 0 0 0 10.3577 -0.4058 -1.1899 O 0 0 0 0 0 0 11.0734 -1.6055 -1.0379 C 0 0 0 0 0 0 10.2344 -2.5700 -0.4559 O 0 0 0 0 0 0 -3.8036 3.5404 -0.4385 I 0 0 0 0 0 0 -2.9690 -2.4039 -0.3456 H 0 0 0 0 0 0 -5.2457 -1.4232 -0.5797 H 0 0 0 0 0 0 -5.5327 1.0438 -0.6313 H 0 0 0 0 0 0 -0.9925 -0.9246 -0.1789 H 0 0 0 0 0 0 -0.2732 0.6520 1.3371 H 0 0 0 0 0 0 1.5283 2.7378 0.1790 H 0 0 0 0 0 0 1.3119 2.5503 1.9139 H 0 0 0 0 0 0 3.7277 2.0650 0.1733 H 0 0 0 0 0 0 5.7658 1.6417 -0.3627 H 0 0 0 0 0 0 5.8196 -2.0126 0.7932 H 0 0 0 0 0 0 7.8139 -3.5040 0.6265 H 0 0 0 0 0 0 8.1026 1.2329 -0.9863 H 0 0 0 0 0 0 11.4121 -1.9564 -2.0135 H 0 0 0 0 0 0 11.9385 -1.4376 -0.3952 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 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 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 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 24 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 M END > ZINC02544279 > 1.92727 > 7.35474e-05 > 1 $$$$ ZINC03890203 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.4789 5.9430 0.1792 C 0 0 0 0 0 0 -1.5958 4.5046 -0.0100 N 0 0 0 0 0 0 -0.5935 3.6371 0.1579 C 0 0 0 0 0 0 0.5395 4.0117 0.4601 O 0 0 0 0 0 0 -0.9196 2.2404 -0.1287 C 0 0 0 0 0 0 -2.1595 1.6807 -0.0286 C 0 0 0 0 0 0 -3.4229 2.2561 0.4654 C 0 0 0 0 0 0 -3.5010 2.8830 1.7390 C 0 0 0 0 0 0 -4.7167 3.4329 2.2053 C 0 0 0 0 0 0 -5.8420 3.3294 1.3739 C 0 0 0 0 0 0 -5.7770 2.7106 0.1433 C 0 0 0 0 0 0 -4.5814 2.1573 -0.3417 C 0 0 0 0 0 0 -6.9978 2.7459 -0.4480 O 0 0 0 0 0 0 -7.8454 3.4027 0.4594 C 0 0 0 0 0 0 -7.1050 3.7727 1.5946 O 0 0 0 0 0 0 0.2358 1.5497 -0.5188 N 0 0 0 0 0 0 0.3922 0.3425 -1.0841 C 0 0 0 0 0 0 -0.5201 -0.4196 -1.3951 O 0 0 0 0 0 0 1.8268 -0.0246 -1.3323 C 0 0 0 0 0 0 2.7522 0.0605 -0.2647 C 0 0 0 0 0 0 4.1019 -0.2939 -0.4518 C 0 0 0 0 0 0 4.5408 -0.7408 -1.7106 C 0 0 0 0 0 0 3.6294 -0.8298 -2.7790 C 0 0 0 0 0 0 2.2764 -0.4756 -2.6017 C 0 0 0 0 0 0 1.0280 -0.5952 -4.2844 I 0 0 0 0 0 0 -2.4395 6.4273 0.0037 H 0 0 0 0 0 0 -1.1593 6.1737 1.1966 H 0 0 0 0 0 0 -0.7489 6.3651 -0.5131 H 0 0 0 0 0 0 -2.4976 4.1221 -0.2588 H 0 0 0 0 0 0 -2.2816 0.6423 -0.2920 H 0 0 0 0 0 0 -2.6225 2.9432 2.3659 H 0 0 0 0 0 0 -4.7828 3.9129 3.1705 H 0 0 0 0 0 0 -4.5543 1.6741 -1.3078 H 0 0 0 0 0 0 -8.2667 4.2925 -0.0102 H 0 0 0 0 0 0 -8.6548 2.7331 0.7532 H 0 0 0 0 0 0 1.0768 2.0956 -0.3788 H 0 0 0 0 0 0 2.4263 0.3858 0.7134 H 0 0 0 0 0 0 4.7988 -0.2289 0.3720 H 0 0 0 0 0 0 5.5754 -1.0156 -1.8583 H 0 0 0 0 0 0 3.9693 -1.1680 -3.7471 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 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 30 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 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 24 2 0 0 0 19 20 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 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03890203 > 7.3477 > 0.000155867 > 1 $$$$