ZINC00583796 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.1817 3.6529 7.4496 C 0 0 0 0 0 0 2.2271 3.2576 6.3423 C 0 0 0 0 0 0 1.8470 4.2024 5.3670 C 0 0 0 0 0 0 0.9663 3.8337 4.3323 C 0 0 0 0 0 0 0.4683 2.5157 4.2681 C 0 0 0 0 0 0 0.8298 1.5751 5.2540 C 0 0 0 0 0 0 1.7115 1.9458 6.2873 C 0 0 0 0 0 0 -0.4437 2.1322 3.1669 C 0 0 0 0 0 0 -1.8499 2.5805 3.2448 C 0 0 0 0 0 0 -2.3261 3.4238 4.2742 C 0 0 0 0 0 0 -3.6775 3.8019 4.2870 C 0 0 0 0 0 0 -4.5158 3.3196 3.2731 C 0 0 0 0 0 0 -4.0795 2.5120 2.2944 N 0 0 0 0 0 0 -2.7759 2.1395 2.2753 C 0 0 0 0 0 0 -2.3187 1.2208 1.1678 C 0 0 0 0 0 0 -3.1349 0.8119 0.3347 O 0 0 0 0 0 0 -0.9968 0.8984 1.1266 N 0 0 0 0 0 0 -0.0705 1.3100 2.1364 C 0 0 0 0 0 0 1.2934 0.7636 2.0826 C 0 0 0 0 0 0 1.5637 -0.4340 2.0288 O 0 0 0 0 0 0 2.2420 1.7087 2.0609 N 0 0 0 0 0 0 3.6786 1.4776 2.0142 C 0 0 2 0 0 0 3.8719 0.6755 1.2984 H 0 0 0 0 0 0 4.2082 1.0409 3.3907 C 0 0 0 0 0 0 4.3887 2.7330 1.5354 C 0 0 0 0 0 0 4.1697 3.9657 2.1837 C 0 0 0 0 0 0 4.8118 5.1386 1.7473 C 0 0 0 0 0 0 5.6932 5.0668 0.6391 C 0 0 0 0 0 0 5.9288 3.8333 -0.0198 C 0 0 0 0 0 0 5.2712 2.6762 0.4392 C 0 0 0 0 0 0 6.7698 3.6760 -1.1003 O 0 0 0 0 0 0 7.4554 4.8173 -1.5937 C 0 0 0 0 0 0 4.5275 6.2922 2.4460 O 0 0 0 0 0 0 5.1667 7.4955 2.0464 C 0 0 0 0 0 0 -0.5275 0.0963 -0.0278 C 0 0 0 0 0 0 2.6282 4.0565 8.2977 H 0 0 0 0 0 0 3.7583 2.7934 7.7928 H 0 0 0 0 0 0 3.8848 4.4116 7.1045 H 0 0 0 0 0 0 2.2328 5.2114 5.4054 H 0 0 0 0 0 0 0.6805 4.5612 3.5860 H 0 0 0 0 0 0 0.4437 0.5664 5.2102 H 0 0 0 0 0 0 1.9925 1.2165 7.0336 H 0 0 0 0 0 0 -1.6769 3.7848 5.0577 H 0 0 0 0 0 0 -4.0671 4.4456 5.0611 H 0 0 0 0 0 0 -5.5619 3.5872 3.2488 H 0 0 0 0 0 0 1.9411 2.6686 2.1128 H 0 0 0 0 0 0 5.2834 0.8645 3.3550 H 0 0 0 0 0 0 4.0201 1.7968 4.1537 H 0 0 0 0 0 0 3.7368 0.1147 3.7211 H 0 0 0 0 0 0 3.5090 4.0165 3.0360 H 0 0 0 0 0 0 6.1904 5.9578 0.2952 H 0 0 0 0 0 0 5.4498 1.7372 -0.0646 H 0 0 0 0 0 0 8.0757 4.5252 -2.4410 H 0 0 0 0 0 0 6.7590 5.5805 -1.9434 H 0 0 0 0 0 0 8.1133 5.2456 -0.8364 H 0 0 0 0 0 0 6.2516 7.4176 2.1302 H 0 0 0 0 0 0 4.9004 7.7679 1.0242 H 0 0 0 0 0 0 4.8440 8.3075 2.6978 H 0 0 0 0 0 0 -0.3883 -0.9435 0.2706 H 0 0 0 0 0 0 0.4169 0.4701 -0.4238 H 0 0 0 0 0 0 -1.2082 0.0939 -0.8807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 8 18 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 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 1 0 0 0 17 35 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 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00583796 > 22_R_21_25_24_23 > 2.26226 > 5.58812e-05 > 1 > 22_R_21_25_24_23 $$$$ ZINC00602115 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.3951 5.5932 6.0307 C 0 0 0 0 0 0 5.5290 4.6997 5.1598 C 0 0 0 0 0 0 5.9821 3.5098 4.7000 C 0 0 0 0 0 0 5.1306 2.6818 3.8722 C 0 0 0 0 0 0 3.9403 3.0871 3.5832 N 0 0 0 0 0 0 3.4631 4.3160 4.0353 N 0 0 0 0 0 0 4.1762 5.1694 4.8268 C 0 0 0 0 0 0 3.7187 6.2378 5.2294 O 0 0 0 0 0 0 2.1015 4.6979 3.5870 C 0 0 2 0 0 0 1.8853 5.7370 3.8389 H 0 0 0 0 0 0 1.0581 3.8149 4.2354 C 0 0 0 0 0 0 0.9595 2.4091 3.9979 C 0 0 0 0 0 0 -0.0340 1.6089 4.6044 C 0 0 0 0 0 0 -0.9370 2.2373 5.4701 C 0 0 0 0 0 0 -0.8601 3.5871 5.7258 C 0 0 0 0 0 0 0.1201 4.3956 5.1308 C 0 0 0 0 0 0 -1.8421 3.9423 6.5913 O 0 0 0 0 0 0 -2.5456 2.7608 6.8801 C 0 0 0 0 0 0 -1.9691 1.6976 6.1650 O 0 0 0 0 0 0 1.9034 4.6875 2.0501 C 0 0 0 0 0 0 2.8568 4.7903 1.2788 O 0 0 0 0 0 0 0.5954 4.5103 1.5983 N 0 0 0 0 0 0 0.1838 3.7545 0.1241 S 0 0 0 0 0 0 0.8602 4.4548 -0.9768 O 0 0 0 0 0 0 -1.2805 3.6222 0.1384 O 0 0 0 0 0 0 0.8906 2.1203 0.3322 C 0 0 0 0 0 0 0.1082 1.0883 0.8847 C 0 0 0 0 0 0 0.6794 -0.1817 1.0997 C 0 0 0 0 0 0 2.0298 -0.4216 0.7617 C 0 0 0 0 0 0 2.8030 0.6189 0.1979 C 0 0 0 0 0 0 2.2334 1.8887 -0.0205 C 0 0 0 0 0 0 2.6397 -1.7960 1.0012 C 0 0 0 0 0 0 3.0881 -2.4499 -0.3140 C 0 0 0 0 0 0 3.7841 -1.7317 2.0231 C 0 0 0 0 0 0 5.5576 1.3555 3.3251 C 0 0 0 0 0 0 7.3744 5.1521 6.2155 H 0 0 0 0 0 0 6.5424 6.5605 5.5487 H 0 0 0 0 0 0 5.9114 5.7658 6.9929 H 0 0 0 0 0 0 6.9758 3.1652 4.9426 H 0 0 0 0 0 0 1.6542 1.9231 3.3275 H 0 0 0 0 0 0 -0.0977 0.5481 4.4110 H 0 0 0 0 0 0 0.1503 5.4504 5.3658 H 0 0 0 0 0 0 -2.4911 2.5550 7.9499 H 0 0 0 0 0 0 -3.5903 2.8757 6.5883 H 0 0 0 0 0 0 -0.1254 4.3167 2.2885 H 0 0 0 0 0 0 -0.9225 1.2776 1.1481 H 0 0 0 0 0 0 0.0734 -0.9687 1.5256 H 0 0 0 0 0 0 3.8356 0.4492 -0.0708 H 0 0 0 0 0 0 2.8194 2.6933 -0.4433 H 0 0 0 0 0 0 1.8643 -2.4346 1.4276 H 0 0 0 0 0 0 3.4691 -3.4570 -0.1426 H 0 0 0 0 0 0 2.2548 -2.5296 -1.0132 H 0 0 0 0 0 0 3.8767 -1.8783 -0.8036 H 0 0 0 0 0 0 3.4419 -1.3012 2.9647 H 0 0 0 0 0 0 4.1727 -2.7272 2.2391 H 0 0 0 0 0 0 4.6146 -1.1264 1.6603 H 0 0 0 0 0 0 5.0775 0.5434 3.8706 H 0 0 0 0 0 0 5.2876 1.2648 2.2725 H 0 0 0 0 0 0 6.6367 1.2258 3.4050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 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 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00602115 > 9_R_6_20_11_10 > 1.75989 > 0.000119105 > 1 > 9_R_6_20_11_10 $$$$ ZINC00650156 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.9686 2.4059 9.3554 C 0 0 0 0 0 0 -2.3231 3.1831 8.0821 C 0 0 0 0 0 0 -2.1218 2.3738 6.8937 N 0 0 0 0 0 0 -3.0370 1.6398 6.1606 C 0 0 0 0 0 0 -2.3520 1.0412 5.1349 C 0 0 0 0 0 0 -1.0120 1.4950 5.3277 C 0 0 0 0 0 0 -0.8790 2.2693 6.3901 N 0 0 0 0 0 0 -2.9179 0.1798 4.1256 C 0 0 0 0 0 0 -2.5916 -0.0219 2.8276 C 0 0 0 0 0 0 -1.6057 0.6957 2.0196 C 0 0 0 0 0 0 -0.8959 1.6184 2.4142 O 0 0 0 0 0 0 -1.5373 0.2292 0.7537 N 0 0 0 0 0 0 -2.3626 -0.8380 0.4206 C 0 0 0 0 0 0 -2.3403 -1.4096 -0.7408 N 0 0 0 0 0 0 -1.4706 -1.0236 -1.7658 C 0 0 0 0 0 0 -0.6755 0.0690 -1.6118 C 0 0 0 0 0 0 -0.7395 0.8857 -0.3093 C 0 0 1 0 0 0 0.2787 0.9045 0.0843 H 0 0 0 0 0 0 -1.1756 2.3356 -0.5446 C 0 0 0 0 0 0 -2.4313 2.6108 -1.1292 C 0 0 0 0 0 0 -2.8334 3.9410 -1.3576 C 0 0 0 0 0 0 -1.9825 5.0049 -0.9984 C 0 0 0 0 0 0 -0.7336 4.7365 -0.4089 C 0 0 0 0 0 0 -0.3311 3.4067 -0.1818 C 0 0 0 0 0 0 -2.3595 6.2964 -1.2179 O 0 0 0 0 0 0 0.2809 0.5326 -2.6686 C 0 0 0 0 0 0 0.2162 0.2283 -3.8611 O 0 0 0 0 0 0 1.2278 1.3580 -2.1813 O 0 0 0 0 0 0 2.1549 1.9667 -3.0629 C 0 0 0 0 0 0 2.9984 2.9732 -2.2765 C 0 0 0 0 0 0 -1.5103 -1.9256 -2.9905 C 0 0 0 0 0 0 -3.3938 -1.2289 1.8334 S 0 0 0 0 0 0 -4.4861 1.5892 6.5257 C 0 0 0 0 0 0 -2.1138 3.0222 10.2423 H 0 0 0 0 0 0 -2.5870 1.5143 9.4584 H 0 0 0 0 0 0 -0.9253 2.0881 9.3368 H 0 0 0 0 0 0 -1.7024 4.0769 8.0019 H 0 0 0 0 0 0 -3.3570 3.5253 8.1159 H 0 0 0 0 0 0 -0.1261 1.2643 4.7547 H 0 0 0 0 0 0 -3.6966 -0.4781 4.4813 H 0 0 0 0 0 0 -3.0879 1.8009 -1.4126 H 0 0 0 0 0 0 -3.7946 4.1322 -1.8107 H 0 0 0 0 0 0 -0.0839 5.5519 -0.1262 H 0 0 0 0 0 0 0.6266 3.2136 0.2794 H 0 0 0 0 0 0 -3.2162 6.3804 -1.6053 H 0 0 0 0 0 0 2.7911 1.2042 -3.5142 H 0 0 0 0 0 0 1.6249 2.4749 -3.8702 H 0 0 0 0 0 0 3.5429 2.4834 -1.4691 H 0 0 0 0 0 0 3.7262 3.4600 -2.9254 H 0 0 0 0 0 0 2.3705 3.7490 -1.8374 H 0 0 0 0 0 0 -0.5139 -2.2968 -3.2325 H 0 0 0 0 0 0 -2.1540 -2.7909 -2.8283 H 0 0 0 0 0 0 -1.8972 -1.3824 -3.8533 H 0 0 0 0 0 0 -4.6133 1.2636 7.5581 H 0 0 0 0 0 0 -4.9433 2.5728 6.4198 H 0 0 0 0 0 0 -5.0357 0.8979 5.8882 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 37 1 0 0 0 2 38 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 32 1 0 0 0 9 10 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 2 0 0 0 13 32 1 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 26 1 0 0 0 17 18 1 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 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00650156 > 17_R_12_16_19_18 > 20.9537 > 8.11276e-05 > 1 > 17_R_12_16_19_18 $$$$ ZINC00656491 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.8651 5.8121 0.0955 C 0 0 0 0 0 0 2.9042 4.6499 -0.0791 C 0 0 0 0 0 0 2.5009 4.2735 -1.3772 C 0 0 0 0 0 0 1.6126 3.1983 -1.5638 C 0 0 0 0 0 0 1.1127 2.4877 -0.4539 C 0 0 0 0 0 0 1.5171 2.8640 0.8446 C 0 0 0 0 0 0 2.4097 3.9385 1.0398 C 0 0 0 0 0 0 2.8247 4.3108 2.4522 C 0 0 0 0 0 0 0.2631 1.4583 -0.6450 N 0 0 0 0 0 0 0.7588 0.0951 -0.4743 C 0 0 0 0 0 0 1.0608 -0.2929 0.9642 C 0 0 0 0 0 0 2.3862 -0.5429 1.3755 C 0 0 0 0 0 0 2.6614 -0.8679 2.7183 C 0 0 0 0 0 0 1.6115 -0.9539 3.6629 C 0 0 0 0 0 0 0.2887 -0.6887 3.2473 C 0 0 0 0 0 0 0.0132 -0.3670 1.9043 C 0 0 0 0 0 0 1.8893 -1.2778 5.1023 C 0 0 0 0 0 0 1.2243 -0.7614 5.9979 O 0 0 0 0 0 0 2.8365 -2.2130 5.2849 N 0 0 0 0 0 0 3.3670 -2.7384 6.4949 C 0 0 0 0 0 0 4.0965 -3.9540 6.4048 C 0 0 0 0 0 0 4.6768 -4.5434 7.5508 C 0 0 0 0 0 0 4.5153 -3.8848 8.7783 C 0 0 0 0 0 0 3.8178 -2.6998 8.8764 C 0 0 0 0 0 0 3.2308 -2.0928 7.7546 C 0 0 0 0 0 0 3.8212 -2.2774 10.1664 O 0 0 0 0 0 0 4.5397 -3.2455 10.8865 C 0 0 0 0 0 0 4.9761 -4.2459 10.0021 O 0 0 0 0 0 0 -1.3188 1.6209 -1.3341 S 0 0 0 0 0 0 -1.1233 1.6376 -2.7892 O 0 0 0 0 0 0 -2.1610 0.6062 -0.6874 O 0 0 0 0 0 0 -1.8676 3.2656 -0.7831 C 0 0 0 0 0 0 4.7845 5.4779 0.5766 H 0 0 0 0 0 0 4.1323 6.2564 -0.8636 H 0 0 0 0 0 0 3.4147 6.5915 0.7104 H 0 0 0 0 0 0 2.8721 4.8054 -2.2411 H 0 0 0 0 0 0 1.3152 2.9191 -2.5651 H 0 0 0 0 0 0 1.1357 2.3245 1.6998 H 0 0 0 0 0 0 3.9068 4.2409 2.5641 H 0 0 0 0 0 0 2.5156 5.3297 2.6855 H 0 0 0 0 0 0 2.3711 3.6468 3.1890 H 0 0 0 0 0 0 0.0417 -0.6213 -0.8777 H 0 0 0 0 0 0 1.6543 -0.0230 -1.0854 H 0 0 0 0 0 0 3.1983 -0.4651 0.6667 H 0 0 0 0 0 0 3.6871 -1.0280 3.0178 H 0 0 0 0 0 0 -0.5199 -0.7315 3.9644 H 0 0 0 0 0 0 -1.0036 -0.1638 1.5971 H 0 0 0 0 0 0 3.1802 -2.6198 4.4309 H 0 0 0 0 0 0 4.2129 -4.4519 5.4533 H 0 0 0 0 0 0 5.2278 -5.4700 7.4891 H 0 0 0 0 0 0 2.7029 -1.1594 7.8787 H 0 0 0 0 0 0 3.8954 -3.6860 11.6485 H 0 0 0 0 0 0 5.4006 -2.7796 11.3675 H 0 0 0 0 0 0 -1.2011 4.0218 -1.1910 H 0 0 0 0 0 0 -2.8793 3.4269 -1.1479 H 0 0 0 0 0 0 -1.8537 3.2926 0.3040 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 7 2 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 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00656491 > -20.6668 > 9.85572e-05 > 1 $$$$ ZINC00656574 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.0412 -7.5875 1.6307 C 0 0 0 0 0 0 1.2431 -6.7656 1.7693 C 0 0 0 0 0 0 1.0059 -5.4486 1.3035 O 0 0 0 0 0 0 2.0059 -4.5463 1.3324 C 0 0 0 0 0 0 3.1380 -4.8003 1.7476 O 0 0 0 0 0 0 1.6003 -3.2087 0.8097 C 0 0 0 0 0 0 0.2881 -2.9541 0.3398 C 0 0 0 0 0 0 -0.0682 -1.6813 -0.1499 C 0 0 0 0 0 0 0.8795 -0.6412 -0.1766 C 0 0 0 0 0 0 2.1959 -0.8904 0.2901 C 0 0 0 0 0 0 2.5523 -2.1643 0.7772 C 0 0 0 0 0 0 3.1922 0.2466 0.1888 C 0 0 2 0 0 0 3.5714 0.2256 -0.8333 H 0 0 0 0 0 0 4.4073 0.3591 1.0715 C 0 0 0 0 0 0 4.6702 1.6470 1.3247 C 0 0 0 0 0 0 3.6224 2.5699 0.7313 C 0 0 0 0 0 0 2.4796 1.5706 0.4600 C 0 0 1 0 0 0 1.9756 1.4565 1.4234 H 0 0 0 0 0 0 1.3573 1.7961 -0.5718 C 0 0 2 0 0 0 0.7164 2.5919 -0.1895 H 0 0 0 0 0 0 0.5230 0.5894 -0.6253 N 0 0 0 0 0 0 1.8602 2.2662 -1.9332 C 0 0 0 0 0 0 2.0556 3.6458 -2.1642 C 0 0 0 0 0 0 2.5210 4.0993 -3.4146 C 0 0 0 0 0 0 2.7824 3.1702 -4.4397 C 0 0 0 0 0 0 2.6063 1.7914 -4.2173 C 0 0 0 0 0 0 2.1390 1.3418 -2.9667 C 0 0 0 0 0 0 3.3606 3.7462 -6.0354 S 0 0 0 0 0 0 3.9819 5.0664 -5.8548 O 0 0 0 0 0 0 4.0985 2.6531 -6.6848 O 0 0 0 0 0 0 1.9085 3.9886 -6.9440 N 0 0 0 0 0 0 1.1684 2.8177 -7.4463 C 0 0 0 0 0 0 -0.0619 2.5202 -6.5684 C 0 0 0 0 0 0 -0.8654 3.6861 -6.4364 O 0 0 0 0 0 0 -0.1639 4.7488 -5.8035 C 0 0 0 0 0 0 1.0587 5.1548 -6.6475 C 0 0 0 0 0 0 0.1120 -8.6078 1.9824 H 0 0 0 0 0 0 -0.8512 -7.1503 2.2149 H 0 0 0 0 0 0 -0.3644 -7.6371 0.5907 H 0 0 0 0 0 0 2.0477 -7.2236 1.1917 H 0 0 0 0 0 0 1.5620 -6.7379 2.8124 H 0 0 0 0 0 0 -0.4621 -3.7312 0.3504 H 0 0 0 0 0 0 -1.0762 -1.5108 -0.4977 H 0 0 0 0 0 0 3.5605 -2.3465 1.1198 H 0 0 0 0 0 0 5.0114 -0.4860 1.3673 H 0 0 0 0 0 0 5.5219 2.0154 1.8785 H 0 0 0 0 0 0 4.0121 3.0264 -0.1788 H 0 0 0 0 0 0 3.3244 3.3532 1.4286 H 0 0 0 0 0 0 -0.4201 0.7144 -0.9618 H 0 0 0 0 0 0 1.8547 4.3593 -1.3780 H 0 0 0 0 0 0 2.6783 5.1527 -3.5958 H 0 0 0 0 0 0 2.8276 1.0887 -5.0074 H 0 0 0 0 0 0 2.0004 0.2832 -2.7981 H 0 0 0 0 0 0 0.8436 3.0277 -8.4657 H 0 0 0 0 0 0 1.8218 1.9467 -7.5056 H 0 0 0 0 0 0 0.2297 2.1576 -5.5829 H 0 0 0 0 0 0 -0.6607 1.7314 -7.0243 H 0 0 0 0 0 0 0.1281 4.4529 -4.7960 H 0 0 0 0 0 0 -0.8383 5.5984 -5.6948 H 0 0 0 0 0 0 1.6351 5.9326 -6.1458 H 0 0 0 0 0 0 0.7211 5.5834 -7.5915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 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 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 21 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M END > ZINC00656574 > 12_R_10_17_14_13 > 17_R_19_12_16_18 > 19_S_21_22_17_20 > 22.3561 > 7.86905e-05 > 1 > 12_R_10_17_14_13 > 17_R_19_12_16_18 > 19_S_21_22_17_20 $$$$ ZINC00667004 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.9551 -3.5746 -2.2458 C 0 0 0 0 0 0 -7.2722 -2.4945 -1.3073 N 0 0 0 0 0 0 -6.2338 -1.9333 -0.5285 C 0 0 0 0 0 0 -6.5336 -0.9402 0.3329 C 0 0 0 0 0 0 -7.8968 -0.4475 0.5215 C 0 0 0 0 0 0 -8.1485 0.4029 1.3763 O 0 0 0 0 0 0 -8.8244 -1.0200 -0.3002 N 0 0 0 0 0 0 -8.5562 -2.0255 -1.2058 C 0 0 0 0 0 0 -9.4506 -2.5020 -1.9105 O 0 0 0 0 0 0 -10.2244 -0.5607 -0.2094 C 0 0 0 0 0 0 -5.3423 -0.5465 0.9438 N 0 0 0 0 0 0 -4.4059 -1.3843 0.4291 C 0 0 0 0 0 0 -4.8819 -2.2399 -0.4798 N 0 0 0 0 0 0 -2.7173 -1.3582 0.9241 S 0 0 0 0 0 0 -1.9481 -1.6633 -0.7001 C 0 0 0 0 0 0 -0.6599 -0.8730 -0.9103 C 0 0 0 0 0 0 0.3241 -1.4402 -1.3784 O 0 0 0 0 0 0 -0.7175 0.4299 -0.5813 N 0 0 0 0 0 0 0.2711 1.4494 -0.6634 C 0 0 0 0 0 0 1.6238 1.2217 -1.0104 C 0 0 0 0 0 0 2.5301 2.2970 -1.0627 C 0 0 0 0 0 0 2.1022 3.6054 -0.7692 C 0 0 0 0 0 0 0.7534 3.8505 -0.4147 C 0 0 0 0 0 0 -0.1436 2.7652 -0.3644 C 0 0 0 0 0 0 0.2433 5.0941 -0.1106 O 0 0 0 0 0 0 1.1276 6.2049 -0.1400 C 0 0 0 0 0 0 -5.1431 0.5241 1.9192 C 0 0 0 0 0 0 -5.2035 1.9100 1.2856 C 0 0 0 0 0 0 -6.2086 2.8203 1.6803 C 0 0 0 0 0 0 -6.2692 4.1080 1.1133 C 0 0 0 0 0 0 -5.3190 4.4995 0.1515 C 0 0 0 0 0 0 -4.3097 3.6006 -0.2420 C 0 0 0 0 0 0 -4.2510 2.3123 0.3221 C 0 0 0 0 0 0 -3.2713 1.4658 -0.0699 F 0 0 0 0 0 0 -7.5745 -4.4502 -2.0459 H 0 0 0 0 0 0 -7.1451 -3.2543 -3.2709 H 0 0 0 0 0 0 -5.9140 -3.8921 -2.1867 H 0 0 0 0 0 0 -10.5977 -0.2697 -1.1929 H 0 0 0 0 0 0 -10.8602 -1.3661 0.1614 H 0 0 0 0 0 0 -10.3795 0.2983 0.4448 H 0 0 0 0 0 0 -2.6275 -1.3793 -1.5038 H 0 0 0 0 0 0 -1.7573 -2.7312 -0.8100 H 0 0 0 0 0 0 -1.6200 0.7261 -0.2305 H 0 0 0 0 0 0 1.9955 0.2342 -1.2377 H 0 0 0 0 0 0 3.5605 2.1138 -1.3297 H 0 0 0 0 0 0 2.8289 4.4014 -0.8219 H 0 0 0 0 0 0 -1.1693 2.9613 -0.0906 H 0 0 0 0 0 0 1.9396 6.0873 0.5788 H 0 0 0 0 0 0 1.5449 6.3558 -1.1365 H 0 0 0 0 0 0 0.5795 7.1082 0.1275 H 0 0 0 0 0 0 -5.8927 0.4262 2.7047 H 0 0 0 0 0 0 -4.1799 0.4080 2.4149 H 0 0 0 0 0 0 -6.9460 2.5322 2.4165 H 0 0 0 0 0 0 -7.0458 4.7955 1.4182 H 0 0 0 0 0 0 -5.3624 5.4880 -0.2826 H 0 0 0 0 0 0 -3.5761 3.8988 -0.9769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 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 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 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 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 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 M END > ZINC00667004 > -12.9601 > 0.000107167 > 1 $$$$ ZINC00667210 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.0958 -0.5785 0.2656 C 0 0 0 0 0 0 0.2776 -0.2294 -0.3219 C 0 0 0 0 0 0 0.3951 1.1720 -0.5282 O 0 0 0 0 0 0 0.8657 1.9812 0.4413 C 0 0 0 0 0 0 1.1954 1.5460 1.5492 O 0 0 0 0 0 0 0.8957 3.4121 0.0717 C 0 0 0 0 0 0 0.8846 3.9393 -1.2794 C 0 0 0 0 0 0 0.8650 5.3172 -1.3068 C 0 0 0 0 0 0 0.8900 5.9859 0.2974 S 0 0 0 0 0 0 0.9472 4.4045 1.0414 C 0 0 0 0 0 0 1.0077 4.2170 2.3914 N 0 0 0 0 0 0 1.1721 5.1011 3.3900 C 0 0 0 0 0 0 1.2084 6.3231 3.2582 O 0 0 0 0 0 0 1.2298 4.4833 4.7575 C 0 0 0 0 0 0 1.8303 3.2071 4.9627 C 0 0 0 0 0 0 1.8938 2.6339 6.2539 C 0 0 0 0 0 0 1.3562 3.3664 7.3229 C 0 0 0 0 0 0 0.7865 4.6079 7.1348 C 0 0 0 0 0 0 0.7108 5.1998 5.8647 C 0 0 0 0 0 0 0.3555 5.0951 8.3255 O 0 0 0 0 0 0 0.6764 4.1159 9.2799 C 0 0 0 0 0 0 1.3013 3.0342 8.6373 O 0 0 0 0 0 0 0.7791 6.2960 -2.4196 C 0 0 0 0 0 0 0.1845 5.9959 -3.4526 O 0 0 0 0 0 0 1.4416 7.4528 -2.2341 N 0 0 0 0 0 0 1.5582 8.5871 -3.0837 C 0 0 0 0 0 0 2.5241 9.5537 -2.7345 C 0 0 0 0 0 0 2.6969 10.7141 -3.5135 C 0 0 0 0 0 0 1.8965 10.9332 -4.6608 C 0 0 0 0 0 0 0.9268 9.9713 -5.0016 C 0 0 0 0 0 0 0.7518 8.8104 -4.2247 C 0 0 0 0 0 0 1.9962 12.0369 -5.4789 O 0 0 0 0 0 0 2.9639 13.0248 -5.1568 C 0 0 0 0 0 0 0.9053 3.1143 -2.5454 C 0 0 0 0 0 0 -1.2354 -0.1218 1.2458 H 0 0 0 0 0 0 -1.9000 -0.2336 -0.3848 H 0 0 0 0 0 0 -1.2022 -1.6567 0.3847 H 0 0 0 0 0 0 0.3942 -0.7226 -1.2870 H 0 0 0 0 0 0 1.0796 -0.6058 0.3153 H 0 0 0 0 0 0 0.9753 3.2527 2.6942 H 0 0 0 0 0 0 2.2577 2.6587 4.1352 H 0 0 0 0 0 0 2.3459 1.6671 6.4187 H 0 0 0 0 0 0 0.2664 6.1769 5.7384 H 0 0 0 0 0 0 -0.2343 3.7733 9.7726 H 0 0 0 0 0 0 1.3519 4.5393 10.0241 H 0 0 0 0 0 0 1.9340 7.5133 -1.3573 H 0 0 0 0 0 0 3.1481 9.4137 -1.8641 H 0 0 0 0 0 0 3.4512 11.4222 -3.2080 H 0 0 0 0 0 0 0.3055 10.1276 -5.8711 H 0 0 0 0 0 0 -0.0145 8.1123 -4.5247 H 0 0 0 0 0 0 3.9745 12.6148 -5.1786 H 0 0 0 0 0 0 2.9180 13.8266 -5.8937 H 0 0 0 0 0 0 2.7725 13.4658 -4.1777 H 0 0 0 0 0 0 -0.0843 2.7180 -2.7739 H 0 0 0 0 0 0 1.2311 3.6858 -3.4139 H 0 0 0 0 0 0 1.5979 2.2764 -2.4719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 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 34 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 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 41 1 0 0 0 16 17 1 0 0 0 16 42 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 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC00667210 > 33.9249 > 9.32891e-05 > 1 $$$$ ZINC00671764 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -5.2661 -4.5450 -1.8236 C 0 0 0 0 0 0 -5.9746 -3.4539 -1.0162 C 0 0 0 0 0 0 -5.0354 -2.4538 -0.6636 O 0 0 0 0 0 0 -5.4386 -1.3889 0.0535 C 0 0 0 0 0 0 -6.5967 -1.2171 0.4358 O 0 0 0 0 0 0 -4.3632 -0.4368 0.3445 C 0 0 0 0 0 0 -4.4090 0.7496 1.0469 C 0 0 0 0 0 0 -3.1706 1.4002 1.1213 N 0 0 0 0 0 0 -2.2080 0.7257 0.4937 C 0 0 0 0 0 0 -2.7494 -0.7749 -0.2483 S 0 0 0 0 0 0 -0.9103 1.2691 0.4907 N 0 0 0 0 0 0 0.1925 0.7782 -0.0872 C 0 0 0 0 0 0 0.2541 -0.2805 -0.7087 O 0 0 0 0 0 0 1.3982 1.6522 0.1049 C 0 0 0 0 0 0 1.2724 3.0338 -0.1563 C 0 0 0 0 0 0 2.3864 3.8748 -0.0059 C 0 0 0 0 0 0 3.5793 3.4006 0.3926 N 0 0 0 0 0 0 3.7294 2.0880 0.6493 C 0 0 0 0 0 0 2.6641 1.1559 0.5225 C 0 0 0 0 0 0 2.9000 -0.2108 0.8261 C 0 0 0 0 0 0 4.1714 -0.6466 1.2420 C 0 0 0 0 0 0 5.2233 0.2754 1.3631 C 0 0 0 0 0 0 4.9935 1.6306 1.0680 C 0 0 0 0 0 0 2.3196 5.3273 -0.2727 C 0 0 0 0 0 0 1.1313 6.0631 -0.0028 C 0 0 0 0 0 0 1.0439 7.4505 -0.2624 C 0 0 0 0 0 0 2.1725 8.0857 -0.7992 C 0 0 0 0 0 0 3.3314 7.3898 -1.0658 C 0 0 0 0 0 0 3.4377 6.0134 -0.8145 C 0 0 0 0 0 0 4.2619 8.2357 -1.5760 O 0 0 0 0 0 0 3.6496 9.4990 -1.6195 C 0 0 0 0 0 0 2.3366 9.3906 -1.1316 O 0 0 0 0 0 0 -5.5962 1.3840 1.7081 C 0 0 0 0 0 0 -4.8289 -4.1361 -2.7348 H 0 0 0 0 0 0 -4.4651 -5.0036 -1.2434 H 0 0 0 0 0 0 -5.9645 -5.3310 -2.1105 H 0 0 0 0 0 0 -6.4183 -3.8798 -0.1150 H 0 0 0 0 0 0 -6.7815 -3.0138 -1.6040 H 0 0 0 0 0 0 -0.7942 2.1361 0.9870 H 0 0 0 0 0 0 0.3410 3.4437 -0.5202 H 0 0 0 0 0 0 2.1200 -0.9527 0.7424 H 0 0 0 0 0 0 4.3391 -1.6920 1.4649 H 0 0 0 0 0 0 6.2024 -0.0538 1.6808 H 0 0 0 0 0 0 5.7957 2.3461 1.1605 H 0 0 0 0 0 0 0.2755 5.5611 0.4221 H 0 0 0 0 0 0 0.1427 8.0074 -0.0533 H 0 0 0 0 0 0 4.3559 5.4874 -1.0311 H 0 0 0 0 0 0 4.2131 10.1994 -1.0018 H 0 0 0 0 0 0 3.6298 9.8606 -2.6483 H 0 0 0 0 0 0 -6.0187 0.7280 2.4695 H 0 0 0 0 0 0 -5.3351 2.3245 2.1938 H 0 0 0 0 0 0 -6.3826 1.5961 0.9836 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 37 1 0 0 0 2 38 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 33 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 39 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 40 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 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 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC00671764 > -45.9839 > 5.64885e-05 > 1 $$$$ ZINC00673709 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.2574 -0.1120 1.0974 C 0 0 0 0 0 0 -1.9989 -0.9171 0.8441 C 0 0 0 0 0 0 -2.0088 -1.9729 -0.0890 C 0 0 0 0 0 0 -0.8409 -2.7249 -0.3238 C 0 0 0 0 0 0 0.3550 -2.4283 0.3763 C 0 0 0 0 0 0 0.3552 -1.3702 1.3106 C 0 0 0 0 0 0 -0.8127 -0.6196 1.5443 C 0 0 0 0 0 0 1.9493 -0.9505 2.2661 Br 0 0 0 0 0 0 1.5384 -3.1127 0.2079 O 0 0 0 0 0 0 1.5888 -4.1781 -0.7381 C 0 0 0 0 0 0 3.0003 -4.7704 -0.7513 C 0 0 0 0 0 0 3.2868 -5.6312 -1.5805 O 0 0 0 0 0 0 3.8471 -4.2768 0.1690 N 0 0 0 0 0 0 5.2080 -4.5900 0.4241 C 0 0 0 0 0 0 5.9380 -3.6794 1.2199 C 0 0 0 0 0 0 7.2919 -3.9230 1.5242 C 0 0 0 0 0 0 7.9187 -5.0847 1.0356 C 0 0 0 0 0 0 7.1979 -6.0111 0.2598 C 0 0 0 0 0 0 5.8445 -5.7661 -0.0459 C 0 0 0 0 0 0 9.6483 -5.3820 1.4007 S 0 0 0 0 0 0 10.0198 -4.5868 2.5805 O 0 0 0 0 0 0 9.8899 -6.8319 1.3626 O 0 0 0 0 0 0 10.4512 -4.6908 0.0281 N 0 0 0 0 0 0 10.5566 -5.5283 -1.1852 C 0 0 0 0 0 0 11.2097 -4.8521 -2.4062 C 0 0 0 0 0 0 10.2624 -3.9160 -3.1731 C 0 0 0 0 0 0 10.0748 -2.5477 -2.5095 C 0 0 0 0 0 0 9.5313 -2.6250 -1.0773 C 0 0 0 0 0 0 10.5394 -3.2208 -0.0776 C 0 0 0 0 0 0 -3.0156 0.9027 1.4157 H 0 0 0 0 0 0 -3.8646 -0.0435 0.1942 H 0 0 0 0 0 0 -3.8555 -0.5828 1.8780 H 0 0 0 0 0 0 -2.9138 -2.2124 -0.6295 H 0 0 0 0 0 0 -0.8904 -3.5250 -1.0462 H 0 0 0 0 0 0 -0.7886 0.1843 2.2653 H 0 0 0 0 0 0 0.8823 -4.9659 -0.4729 H 0 0 0 0 0 0 1.3504 -3.8176 -1.7398 H 0 0 0 0 0 0 3.4375 -3.5343 0.7206 H 0 0 0 0 0 0 5.4682 -2.7832 1.6000 H 0 0 0 0 0 0 7.8560 -3.2263 2.1272 H 0 0 0 0 0 0 7.6880 -6.9061 -0.0948 H 0 0 0 0 0 0 5.3148 -6.4995 -0.6354 H 0 0 0 0 0 0 11.1421 -6.4104 -0.9204 H 0 0 0 0 0 0 9.5678 -5.9022 -1.4510 H 0 0 0 0 0 0 11.5056 -5.6465 -3.0927 H 0 0 0 0 0 0 12.1386 -4.3493 -2.1350 H 0 0 0 0 0 0 9.2947 -4.3990 -3.3157 H 0 0 0 0 0 0 10.6638 -3.7560 -4.1746 H 0 0 0 0 0 0 9.3875 -1.9574 -3.1169 H 0 0 0 0 0 0 11.0197 -2.0026 -2.5151 H 0 0 0 0 0 0 8.5832 -3.1628 -1.0522 H 0 0 0 0 0 0 9.3011 -1.6080 -0.7571 H 0 0 0 0 0 0 10.3576 -2.7864 0.9059 H 0 0 0 0 0 0 11.5610 -2.9320 -0.3258 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 7 2 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 34 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 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 2 0 0 0 11 13 1 0 0 0 13 14 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 29 1 0 0 0 23 24 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 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00673709 > 9.5227 > 9.52903e-05 > 1 $$$$ ZINC00673713 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.6202 -0.4999 2.0681 C 0 0 0 0 0 0 -2.3631 -1.1851 1.5717 C 0 0 0 0 0 0 -2.4263 -2.0833 0.4879 C 0 0 0 0 0 0 -1.2595 -2.7239 0.0267 C 0 0 0 0 0 0 -0.0110 -2.4729 0.6483 C 0 0 0 0 0 0 0.0426 -1.5732 1.7346 C 0 0 0 0 0 0 -1.1242 -0.9337 2.1946 C 0 0 0 0 0 0 1.7082 -1.2179 2.5890 Br 0 0 0 0 0 0 1.1753 -3.0562 0.2616 O 0 0 0 0 0 0 1.1710 -3.9583 -0.8423 C 0 0 0 0 0 0 2.5963 -4.4623 -1.0832 C 0 0 0 0 0 0 2.8326 -5.1615 -2.0661 O 0 0 0 0 0 0 3.5112 -4.0770 -0.1766 N 0 0 0 0 0 0 4.9017 -4.3531 -0.1063 C 0 0 0 0 0 0 5.6791 -3.5292 0.7376 C 0 0 0 0 0 0 7.0656 -3.7448 0.8655 C 0 0 0 0 0 0 7.6780 -4.7902 0.1493 C 0 0 0 0 0 0 6.9112 -5.6359 -0.6732 C 0 0 0 0 0 0 5.5252 -5.4183 -0.8031 C 0 0 0 0 0 0 9.4440 -5.0558 0.2985 S 0 0 0 0 0 0 9.8980 -4.4569 1.5624 O 0 0 0 0 0 0 9.7299 -6.4650 -0.0085 O 0 0 0 0 0 0 10.1036 -4.1008 -0.9921 N 0 0 0 0 0 0 10.0330 -4.5962 -2.3814 C 0 0 0 0 0 0 8.9257 -3.8850 -3.1810 C 0 0 0 0 0 0 9.0735 -2.3609 -3.1029 C 0 0 0 0 0 0 9.0860 -1.9173 -1.6353 C 0 0 0 0 0 0 10.1959 -2.6346 -0.8456 C 0 0 0 0 0 0 -3.3879 0.4653 2.5194 H 0 0 0 0 0 0 -4.3191 -0.3268 1.2491 H 0 0 0 0 0 0 -4.1158 -1.1181 2.8172 H 0 0 0 0 0 0 -3.3717 -2.2864 0.0045 H 0 0 0 0 0 0 -1.3508 -3.4044 -0.8059 H 0 0 0 0 0 0 -1.0585 -0.2506 3.0286 H 0 0 0 0 0 0 0.5274 -4.8157 -0.6401 H 0 0 0 0 0 0 0.8171 -3.4613 -1.7467 H 0 0 0 0 0 0 3.1320 -3.4534 0.5239 H 0 0 0 0 0 0 5.2206 -2.7215 1.2905 H 0 0 0 0 0 0 7.6659 -3.1146 1.5055 H 0 0 0 0 0 0 7.3929 -6.4453 -1.2022 H 0 0 0 0 0 0 4.9611 -6.0871 -1.4361 H 0 0 0 0 0 0 10.9997 -4.4258 -2.8565 H 0 0 0 0 0 0 9.8783 -5.6759 -2.3906 H 0 0 0 0 0 0 7.9451 -4.1769 -2.8059 H 0 0 0 0 0 0 8.9589 -4.2083 -4.2221 H 0 0 0 0 0 0 8.2573 -1.8746 -3.6380 H 0 0 0 0 0 0 9.9988 -2.0528 -3.5914 H 0 0 0 0 0 0 8.1149 -2.1187 -1.1836 H 0 0 0 0 0 0 9.2306 -0.8380 -1.5750 H 0 0 0 0 0 0 10.1572 -2.3566 0.2083 H 0 0 0 0 0 0 11.1737 -2.3139 -1.2068 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 8 1 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 10 11 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 19 2 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 20 1 0 0 0 18 19 1 0 0 0 18 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 28 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 26 1 0 0 0 25 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 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00673713 > 7.90918 > 0.000140642 > 1 $$$$ ZINC00673715 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.6408 -0.5064 2.0634 C 0 0 0 0 0 0 -2.3741 -1.1918 1.5926 C 0 0 0 0 0 0 -2.4249 -2.1337 0.5458 C 0 0 0 0 0 0 -1.2489 -2.7745 0.1086 C 0 0 0 0 0 0 -0.0037 -2.4797 0.7174 C 0 0 0 0 0 0 0.0375 -1.5364 1.7665 C 0 0 0 0 0 0 -1.1384 -0.8968 2.2026 C 0 0 0 0 0 0 1.6985 -1.1217 2.6030 Br 0 0 0 0 0 0 1.1910 -3.0600 0.3522 O 0 0 0 0 0 0 1.1986 -4.0078 -0.7127 C 0 0 0 0 0 0 2.6308 -4.5008 -0.9349 C 0 0 0 0 0 0 2.8746 -5.2420 -1.8845 O 0 0 0 0 0 0 3.5423 -4.0591 -0.0508 N 0 0 0 0 0 0 4.9371 -4.3107 0.0299 C 0 0 0 0 0 0 5.7001 -3.4451 0.8448 C 0 0 0 0 0 0 7.0894 -3.6350 0.9834 C 0 0 0 0 0 0 7.7196 -4.6977 0.3091 C 0 0 0 0 0 0 6.9680 -5.5809 -0.4879 C 0 0 0 0 0 0 5.5790 -5.3894 -0.6283 C 0 0 0 0 0 0 9.4903 -4.9316 0.4738 S 0 0 0 0 0 0 9.9400 -4.2564 1.6999 O 0 0 0 0 0 0 9.8024 -6.3466 0.2257 O 0 0 0 0 0 0 10.1243 -4.0330 -0.8571 N 0 0 0 0 0 0 10.0108 -4.5370 -2.2281 C 0 0 0 0 0 0 9.7010 -3.3025 -3.0780 C 0 0 0 0 0 0 10.3310 -2.1559 -2.2915 C 0 0 0 0 0 0 10.1303 -2.5692 -0.8325 C 0 0 0 0 0 0 -3.4227 0.4796 2.4750 H 0 0 0 0 0 0 -4.3433 -0.3771 1.2394 H 0 0 0 0 0 0 -4.1260 -1.1014 2.8377 H 0 0 0 0 0 0 -3.3676 -2.3705 0.0727 H 0 0 0 0 0 0 -1.3308 -3.4892 -0.6958 H 0 0 0 0 0 0 -1.0821 -0.1797 3.0083 H 0 0 0 0 0 0 0.5678 -4.8651 -0.4736 H 0 0 0 0 0 0 0.8365 -3.5544 -1.6367 H 0 0 0 0 0 0 3.1545 -3.4105 0.6219 H 0 0 0 0 0 0 5.2280 -2.6255 1.3680 H 0 0 0 0 0 0 7.6771 -2.9743 1.6041 H 0 0 0 0 0 0 7.4610 -6.4043 -0.9837 H 0 0 0 0 0 0 5.0272 -6.0892 -1.2380 H 0 0 0 0 0 0 10.9608 -4.9914 -2.5127 H 0 0 0 0 0 0 9.2369 -5.3005 -2.3122 H 0 0 0 0 0 0 8.6212 -3.1594 -3.1402 H 0 0 0 0 0 0 10.0877 -3.3830 -4.0945 H 0 0 0 0 0 0 9.8871 -1.1869 -2.5218 H 0 0 0 0 0 0 11.3977 -2.0980 -2.5133 H 0 0 0 0 0 0 9.1724 -2.2073 -0.4582 H 0 0 0 0 0 0 10.9153 -2.1982 -0.1718 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 9 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 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 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00673715 > 15.3791 > 0.000104774 > 1 $$$$ ZINC00675305 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.4481 -2.7366 -0.2574 C 0 0 0 0 0 0 -5.7813 -1.3269 -0.8072 C 0 0 0 0 0 0 -6.9997 -0.8450 0.0104 C 0 0 0 0 0 0 -6.1626 -1.5444 -2.2880 C 0 0 0 0 0 0 -4.5939 -0.3306 -0.6778 C 0 0 0 0 0 0 -3.3728 -0.7629 -0.0918 C 0 0 0 0 0 0 -2.2664 0.0949 0.0478 C 0 0 0 0 0 0 -2.3392 1.4263 -0.4056 C 0 0 0 0 0 0 -3.5442 1.8807 -0.9699 C 0 0 0 0 0 0 -4.6571 1.0303 -1.1156 C 0 0 0 0 0 0 -6.1898 1.8346 -1.9197 Br 0 0 0 0 0 0 -1.1833 2.3707 -0.2566 C 0 0 0 0 0 0 -1.3803 3.5621 -0.0297 O 0 0 0 0 0 0 0.0237 1.8111 -0.4486 N 0 0 0 0 0 0 1.3128 2.4024 -0.3615 C 0 0 0 0 0 0 2.4109 1.5356 -0.1631 C 0 0 0 0 0 0 3.7201 2.0494 -0.0765 C 0 0 0 0 0 0 3.9351 3.4356 -0.1914 C 0 0 0 0 0 0 2.8549 4.3074 -0.4208 C 0 0 0 0 0 0 1.5458 3.7936 -0.5044 C 0 0 0 0 0 0 5.5995 4.0914 -0.0746 S 0 0 0 0 0 0 6.5439 3.0118 -0.3972 O 0 0 0 0 0 0 5.6447 5.3696 -0.7988 O 0 0 0 0 0 0 5.7918 4.4511 1.6061 N 0 0 0 0 0 0 5.1025 5.6214 2.1777 C 0 0 0 0 0 0 3.8447 5.1967 2.9596 C 0 0 0 0 0 0 4.1750 4.2027 3.9218 O 0 0 0 0 0 0 4.6973 3.0255 3.3197 C 0 0 0 0 0 0 5.9980 3.3498 2.5623 C 0 0 0 0 0 0 -5.2040 -2.7125 0.8055 H 0 0 0 0 0 0 -6.2955 -3.4154 -0.3634 H 0 0 0 0 0 0 -4.6154 -3.1963 -0.7913 H 0 0 0 0 0 0 -7.4209 0.0904 -0.3466 H 0 0 0 0 0 0 -7.8113 -1.5726 -0.0208 H 0 0 0 0 0 0 -6.7354 -0.6985 1.0582 H 0 0 0 0 0 0 -5.3063 -1.8931 -2.8663 H 0 0 0 0 0 0 -6.9489 -2.2932 -2.3891 H 0 0 0 0 0 0 -6.5360 -0.6496 -2.7773 H 0 0 0 0 0 0 -3.2436 -1.7668 0.2784 H 0 0 0 0 0 0 -1.3712 -0.2805 0.5225 H 0 0 0 0 0 0 -3.6217 2.9066 -1.3024 H 0 0 0 0 0 0 -0.0035 0.8210 -0.6278 H 0 0 0 0 0 0 2.2613 0.4696 -0.0696 H 0 0 0 0 0 0 4.5624 1.3905 0.0774 H 0 0 0 0 0 0 3.0365 5.3667 -0.5321 H 0 0 0 0 0 0 0.7386 4.4870 -0.6899 H 0 0 0 0 0 0 5.7919 6.1320 2.8507 H 0 0 0 0 0 0 4.8496 6.3383 1.3957 H 0 0 0 0 0 0 3.0682 4.8227 2.2926 H 0 0 0 0 0 0 3.4207 6.0580 3.4763 H 0 0 0 0 0 0 3.9515 2.5838 2.6589 H 0 0 0 0 0 0 4.8957 2.2908 4.1004 H 0 0 0 0 0 0 6.3821 2.4652 2.0533 H 0 0 0 0 0 0 6.7664 3.6518 3.2746 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 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00675305 > 5.05192 > 8.60175e-05 > 1 $$$$ ZINC00684927 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.2876 2.7062 2.4914 C 0 0 0 0 0 0 7.4547 2.4104 1.2421 C 0 0 0 0 0 0 6.3114 1.6514 1.6022 O 0 0 0 0 0 0 5.2975 1.5498 0.7327 C 0 0 0 0 0 0 5.2573 2.0809 -0.3776 O 0 0 0 0 0 0 4.1583 0.6660 1.2576 C 0 0 0 0 0 0 2.9290 0.8075 0.4584 N 0 0 0 0 0 0 2.5769 -0.2407 -0.4574 C 0 0 0 0 0 0 3.5928 -0.8594 -1.2246 C 0 0 0 0 0 0 3.2838 -1.8834 -2.1383 C 0 0 0 0 0 0 1.9534 -2.3077 -2.2959 C 0 0 0 0 0 0 0.9324 -1.7087 -1.5371 C 0 0 0 0 0 0 1.2315 -0.6820 -0.6166 C 0 0 0 0 0 0 0.0955 -0.0778 0.1977 C 0 0 0 0 0 0 -0.1747 1.4003 -0.1475 C 0 0 0 0 0 0 1.0896 2.2368 -0.4339 C 0 0 2 0 0 0 1.4792 1.9642 -1.4165 H 0 0 0 0 0 0 2.1962 1.9411 0.6014 C 0 0 0 0 0 0 2.3971 2.7442 1.5205 O 0 0 0 0 0 0 0.6598 4.0060 -0.5771 S 0 0 0 0 0 0 2.2358 4.5975 -1.0794 C 0 0 0 0 0 0 3.1865 4.9008 -0.1962 N 0 0 0 0 0 0 3.1377 4.7508 0.7993 H 0 0 0 0 0 0 4.2483 5.2174 -0.9491 C 0 0 0 0 0 0 3.9494 5.1766 -2.2549 N 0 0 0 0 0 0 2.6286 4.7666 -2.3395 N 0 0 0 0 0 0 5.5698 5.5350 -0.4076 C 0 0 0 0 0 0 5.7275 5.8717 0.9553 C 0 0 0 0 0 0 7.0056 6.1391 1.4848 C 0 0 0 0 0 0 8.1537 6.0677 0.6578 C 0 0 0 0 0 0 7.9906 5.7364 -0.7015 C 0 0 0 0 0 0 6.7129 5.4724 -1.2321 C 0 0 0 0 0 0 9.4400 6.2924 1.0956 O 0 0 0 0 0 0 9.6315 6.6621 2.4532 C 0 0 0 0 0 0 7.7107 3.2771 3.2190 H 0 0 0 0 0 0 8.6214 1.7852 2.9692 H 0 0 0 0 0 0 9.1706 3.2912 2.2333 H 0 0 0 0 0 0 8.0448 1.8565 0.5111 H 0 0 0 0 0 0 7.1556 3.3474 0.7727 H 0 0 0 0 0 0 3.9568 0.9289 2.2966 H 0 0 0 0 0 0 4.4886 -0.3722 1.2618 H 0 0 0 0 0 0 4.6215 -0.5403 -1.1430 H 0 0 0 0 0 0 4.0689 -2.3380 -2.7252 H 0 0 0 0 0 0 1.7156 -3.0918 -3.0005 H 0 0 0 0 0 0 -0.0858 -2.0465 -1.6673 H 0 0 0 0 0 0 0.3498 -0.1746 1.2544 H 0 0 0 0 0 0 -0.8191 -0.6576 0.0669 H 0 0 0 0 0 0 -0.7960 1.4350 -1.0431 H 0 0 0 0 0 0 -0.7672 1.8573 0.6460 H 0 0 0 0 0 0 4.8691 5.9294 1.6072 H 0 0 0 0 0 0 7.0784 6.3910 2.5315 H 0 0 0 0 0 0 8.8570 5.6791 -1.3442 H 0 0 0 0 0 0 6.6106 5.2085 -2.2754 H 0 0 0 0 0 0 9.1149 7.5933 2.6896 H 0 0 0 0 0 0 9.2932 5.8777 3.1315 H 0 0 0 0 0 0 10.6943 6.8196 2.6363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 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 40 1 0 0 0 6 41 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC00684927 > 16_R_20_18_15_17 > -15.3829 > 7.75875e-05 > 1 > 16_R_20_18_15_17 $$$$ ZINC00762935 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.1096 7.3831 -2.3357 C 0 0 0 0 0 0 -2.6056 5.9543 -2.2506 C 0 0 0 0 0 0 -3.5268 5.5750 -1.2608 C 0 0 0 0 0 0 -3.9954 4.2468 -1.1734 C 0 0 0 0 0 0 -3.5318 3.2676 -2.1062 C 0 0 0 0 0 0 -2.5958 3.6638 -3.1102 C 0 0 0 0 0 0 -2.1455 4.9992 -3.1694 C 0 0 0 0 0 0 -2.0326 2.7025 -4.1469 C 0 0 0 0 0 0 -4.0757 1.5170 -2.0326 S 0 0 0 0 0 0 -4.2611 1.0082 -3.3985 O 0 0 0 0 0 0 -5.1446 1.3218 -1.0435 O 0 0 0 0 0 0 -2.6994 0.7043 -1.4084 N 0 0 2 0 0 0 -2.3218 0.9410 -0.0180 C 0 0 0 0 0 0 -0.9224 1.5799 0.0124 C 0 0 1 0 0 0 0.1830 0.6668 -0.4756 C 0 0 0 0 0 0 1.1235 1.4613 -0.9804 C 0 0 0 0 0 0 0.6143 2.8692 -0.7894 C 0 0 1 0 0 0 1.0161 3.6117 -1.4805 H 0 0 0 0 0 0 -0.7895 2.6581 -0.9062 O 0 0 0 0 0 0 0.6620 3.2178 0.7138 C 0 0 2 0 0 0 1.6414 3.0448 1.1600 H 0 0 0 0 0 0 -0.4389 2.3185 1.2878 C 0 0 1 0 0 0 -0.0818 1.6386 2.0613 H 0 0 0 0 0 0 -1.4161 3.3333 1.8799 C 0 0 0 0 0 0 -2.4395 2.9709 2.4618 O 0 0 0 0 0 0 -0.9894 4.6003 1.7144 N 0 0 0 0 0 0 0.1731 4.6240 1.0352 C 0 0 0 0 0 0 0.8307 5.6176 0.7218 O 0 0 0 0 0 0 -1.6894 5.7653 2.1800 C 0 0 0 0 0 0 -2.2856 5.7900 3.4658 C 0 0 0 0 0 0 -2.9785 6.9300 3.9161 C 0 0 0 0 0 0 -3.0831 8.0650 3.0918 C 0 0 0 0 0 0 -2.4909 8.0588 1.8161 C 0 0 0 0 0 0 -1.7986 6.9191 1.3654 C 0 0 0 0 0 0 -4.9963 3.9544 -0.0658 C 0 0 0 0 0 0 -2.6448 8.0337 -1.6433 H 0 0 0 0 0 0 -1.0472 7.4287 -2.0943 H 0 0 0 0 0 0 -2.2506 7.7748 -3.3434 H 0 0 0 0 0 0 -3.8805 6.3154 -0.5569 H 0 0 0 0 0 0 -1.4384 5.2990 -3.9297 H 0 0 0 0 0 0 -2.7931 2.4542 -4.8879 H 0 0 0 0 0 0 -1.1904 3.1424 -4.6810 H 0 0 0 0 0 0 -1.6722 1.7821 -3.6913 H 0 0 0 0 0 0 -1.9114 0.8667 -2.0326 H 0 0 0 0 0 0 -2.3359 -0.0021 0.5286 H 0 0 0 0 0 0 -3.0706 1.5745 0.4510 H 0 0 0 0 0 0 0.1726 -0.4127 -0.4172 H 0 0 0 0 0 0 2.0733 1.1913 -1.4199 H 0 0 0 0 0 0 -2.2230 4.9343 4.1228 H 0 0 0 0 0 0 -3.4316 6.9319 4.8968 H 0 0 0 0 0 0 -3.6149 8.9393 3.4386 H 0 0 0 0 0 0 -2.5657 8.9298 1.1816 H 0 0 0 0 0 0 -1.3542 6.9407 0.3813 H 0 0 0 0 0 0 -4.6322 3.1823 0.6096 H 0 0 0 0 0 0 -5.1892 4.8367 0.5449 H 0 0 0 0 0 0 -5.9522 3.6390 -0.4846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 35 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 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 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 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 19 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 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 26 29 1 0 0 0 27 28 2 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC00762935 > 14_S_19_13_22_15 > 17_R_19_20_16_18 > 20_S_27_17_22_21 > 22_R_24_14_20_23 > 43.0582 > 9.31549e-05 > 1 > 12_S_9_13_44 > 14_S_19_13_22_15 > 17_R_19_20_16_18 > 20_S_27_17_22_21 > 22_R_24_14_20_23 $$$$ ZINC00773383 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.1784 -2.7499 3.5474 C 0 0 0 0 0 0 0.7739 -2.9347 2.2716 O 0 0 0 0 0 0 0.1711 -2.3616 1.1721 C 0 0 0 0 0 0 -0.9888 -1.5535 1.2478 C 0 0 0 0 0 0 -1.5687 -0.9998 0.0895 C 0 0 0 0 0 0 -0.9929 -1.2742 -1.1729 C 0 0 0 0 0 0 0.1764 -2.0583 -1.2502 C 0 0 0 0 0 0 0.7641 -2.6080 -0.0862 C 0 0 0 0 0 0 1.8943 -3.3979 -0.1031 O 0 0 0 0 0 0 2.5384 -3.6393 -1.3452 C 0 0 0 0 0 0 -1.6085 -0.7897 -2.4165 N 0 3 0 0 0 0 -0.8715 -0.2991 -3.2629 O 0 0 0 0 0 0 -2.8128 -0.9743 -2.5647 O 0 5 0 0 0 0 -2.7560 -0.1679 0.2333 C 0 0 0 0 0 0 -4.0794 -0.4571 0.3850 C 0 0 0 0 0 0 -4.7386 0.7888 0.5882 C 0 0 0 0 0 0 -3.8415 1.7694 0.5131 N 0 0 0 0 0 0 -2.5898 1.1761 0.2859 O 0 0 0 0 0 0 -6.1529 1.1184 0.8299 C 0 0 0 0 0 0 -7.1924 0.3661 0.2365 C 0 0 0 0 0 0 -8.5424 0.6903 0.4793 C 0 0 0 0 0 0 -8.8679 1.7734 1.3157 C 0 0 0 0 0 0 -7.8432 2.5330 1.9084 C 0 0 0 0 0 0 -6.4937 2.2069 1.6658 C 0 0 0 0 0 0 -10.1640 2.0853 1.5475 F 0 0 0 0 0 0 -4.6753 -1.8232 0.4277 C 0 0 0 0 0 0 -5.4324 -2.1610 1.3321 O 0 0 0 0 0 0 -4.3207 -2.6223 -0.5848 N 0 0 0 0 0 0 -4.6465 -4.0369 -0.7013 C 0 0 0 0 0 0 -3.6543 -4.8921 0.0959 C 0 0 0 0 0 0 -2.4467 -5.1003 -0.8277 C 0 0 0 0 0 0 -2.9322 -4.8007 -2.2544 C 0 0 0 0 0 0 -4.4322 -4.5000 -2.1441 C 0 0 0 0 0 0 0.7612 -3.2863 4.2961 H 0 0 0 0 0 0 0.1657 -1.6973 3.8331 H 0 0 0 0 0 0 -0.8376 -3.1463 3.5755 H 0 0 0 0 0 0 -1.4587 -1.3366 2.1953 H 0 0 0 0 0 0 0.5928 -2.2409 -2.2289 H 0 0 0 0 0 0 3.4215 -4.2555 -1.1769 H 0 0 0 0 0 0 1.8872 -4.1793 -2.0337 H 0 0 0 0 0 0 2.8697 -2.7102 -1.8111 H 0 0 0 0 0 0 -6.9617 -0.4650 -0.4122 H 0 0 0 0 0 0 -9.3315 0.1095 0.0254 H 0 0 0 0 0 0 -8.0955 3.3652 2.5487 H 0 0 0 0 0 0 -5.7127 2.7957 2.1253 H 0 0 0 0 0 0 -3.7928 -2.2142 -1.3442 H 0 0 0 0 0 0 -5.6763 -4.2053 -0.3777 H 0 0 0 0 0 0 -3.3800 -4.4557 1.0577 H 0 0 0 0 0 0 -4.1128 -5.8592 0.3086 H 0 0 0 0 0 0 -2.0540 -6.1139 -0.7368 H 0 0 0 0 0 0 -1.6407 -4.4186 -0.5548 H 0 0 0 0 0 0 -2.7394 -5.6303 -2.9358 H 0 0 0 0 0 0 -2.4050 -3.9309 -2.6481 H 0 0 0 0 0 0 -4.9952 -5.4203 -2.3090 H 0 0 0 0 0 0 -4.7758 -3.7783 -2.8869 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 3 8 2 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 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 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 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00773383 > 10.9968 > 5.49361e-05 > 1 $$$$ ZINC00773748 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.9176 2.7090 -2.3994 C 0 0 0 0 0 0 0.2494 2.4076 -1.0443 C 0 0 0 0 0 0 -1.2145 1.9809 -1.2351 C 0 0 0 0 0 0 1.0463 1.4085 -0.1667 C 0 0 1 0 0 0 0.5350 1.3225 0.7954 H 0 0 0 0 0 0 1.1411 -0.0119 -0.7517 C 0 0 0 0 0 0 2.3961 1.9071 0.0689 N 0 0 0 0 0 0 2.7694 2.6756 1.1009 C 0 0 0 0 0 0 1.9902 3.0895 1.9532 O 0 0 0 0 0 0 4.2183 3.0350 1.1426 C 0 0 0 0 0 0 4.7837 4.2954 1.4935 C 0 0 0 0 0 0 6.1100 4.1992 1.4761 N 0 0 0 0 0 0 6.4269 2.8776 1.1295 O 0 0 0 0 0 0 5.2720 2.1888 0.9493 C 0 0 0 0 0 0 5.3677 0.7649 0.6455 C 0 0 0 0 0 0 4.6928 -0.1563 1.4729 C 0 0 0 0 0 0 4.7661 -1.5493 1.2351 C 0 0 0 0 0 0 5.5512 -2.0290 0.1635 C 0 0 0 0 0 0 6.2286 -1.1057 -0.6678 C 0 0 0 0 0 0 6.1281 0.2837 -0.4472 C 0 0 0 0 0 0 6.7844 1.2026 -1.3906 N 0 3 0 0 0 0 7.9272 0.9337 -1.7423 O 0 0 0 0 0 0 6.1237 2.1399 -1.8264 O 0 5 0 0 0 0 5.5973 -3.3952 -0.0179 O 0 0 0 0 0 0 6.4439 -3.9192 -1.0303 C 0 0 0 0 0 0 4.1092 -2.4879 2.0021 O 0 0 0 0 0 0 3.2522 -2.0382 3.0416 C 0 0 0 0 0 0 4.1598 5.5863 1.8258 C 0 0 0 0 0 0 2.9835 6.0193 1.1723 C 0 0 0 0 0 0 2.3941 7.2567 1.5008 C 0 0 0 0 0 0 2.9778 8.0766 2.4836 C 0 0 0 0 0 0 4.1517 7.6596 3.1370 C 0 0 0 0 0 0 4.7392 6.4212 2.8087 C 0 0 0 0 0 0 2.4125 9.2651 2.7979 F 0 0 0 0 0 0 0.9742 1.8213 -3.0291 H 0 0 0 0 0 0 0.3520 3.4612 -2.9502 H 0 0 0 0 0 0 1.9280 3.0994 -2.2776 H 0 0 0 0 0 0 0.2188 3.3502 -0.4938 H 0 0 0 0 0 0 -1.6943 1.7791 -0.2767 H 0 0 0 0 0 0 -1.7890 2.7671 -1.7260 H 0 0 0 0 0 0 -1.3007 1.0843 -1.8489 H 0 0 0 0 0 0 1.7054 -0.6696 -0.0890 H 0 0 0 0 0 0 0.1551 -0.4601 -0.8735 H 0 0 0 0 0 0 1.6337 -0.0247 -1.7237 H 0 0 0 0 0 0 3.0875 1.6818 -0.6279 H 0 0 0 0 0 0 4.1195 0.2366 2.2991 H 0 0 0 0 0 0 6.8214 -1.4371 -1.5067 H 0 0 0 0 0 0 6.1238 -3.5995 -2.0228 H 0 0 0 0 0 0 7.4836 -3.6286 -0.8728 H 0 0 0 0 0 0 6.3999 -5.0080 -1.0061 H 0 0 0 0 0 0 2.4557 -1.3999 2.6560 H 0 0 0 0 0 0 2.7822 -2.8993 3.5166 H 0 0 0 0 0 0 3.8073 -1.5010 3.8117 H 0 0 0 0 0 0 2.5253 5.4037 0.4132 H 0 0 0 0 0 0 1.4932 7.5801 1.0009 H 0 0 0 0 0 0 4.5991 8.2918 3.8895 H 0 0 0 0 0 0 5.6413 6.1079 3.3143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 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 46 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00773748 > 4_R_7_2_6_5 > -4.90518 > 0.000103318 > 1 > 4_R_7_2_6_5 $$$$ ZINC00773926 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -4.9239 -3.5310 0.3084 C 0 0 0 0 0 0 -4.5611 -2.5370 1.2557 O 0 0 0 0 0 0 -3.3966 -1.8328 1.0458 C 0 0 0 0 0 0 -3.0842 -0.8248 1.9791 C 0 0 0 0 0 0 -1.9098 -0.0584 1.8476 C 0 0 0 0 0 0 -1.0215 -0.2935 0.7785 C 0 0 0 0 0 0 -1.3351 -1.2937 -0.1655 C 0 0 0 0 0 0 -2.5100 -2.0601 -0.0357 C 0 0 0 0 0 0 0.2197 0.4788 0.6626 C 0 0 0 0 0 0 1.5613 0.0489 0.4540 C 0 0 0 0 0 0 2.3053 1.1886 0.3524 C 0 0 0 0 0 0 1.4926 2.2586 0.5617 O 0 0 0 0 0 0 0.1830 1.8003 0.7718 N 0 0 0 0 0 0 3.7212 1.4494 0.1229 C 0 0 0 0 0 0 4.6705 0.8627 0.9969 C 0 0 0 0 0 0 6.0280 1.1518 0.8025 C 0 0 0 0 0 0 6.4496 1.9867 -0.2076 C 0 0 0 0 0 0 5.5420 2.5803 -1.0952 C 0 0 0 0 0 0 4.1610 2.3002 -0.9374 C 0 0 0 0 0 0 3.2109 2.8931 -1.8946 N 0 3 0 0 0 0 3.3963 4.0604 -2.2221 O 0 0 0 0 0 0 2.3237 2.1826 -2.3550 O 0 5 0 0 0 0 7.8009 2.1006 -0.1703 O 0 0 0 0 0 0 8.2244 1.2987 0.9028 C 0 0 0 0 0 0 7.0998 0.7154 1.5102 O 0 0 0 0 0 0 2.0632 -1.3501 0.2889 C 0 0 0 0 0 0 3.0057 -1.5944 -0.4590 O 0 0 0 0 0 0 1.4713 -2.2798 1.0503 N 0 0 0 0 0 0 1.8111 -3.6979 1.0672 C 0 0 0 0 0 0 0.5468 -4.5423 1.3185 C 0 0 0 0 0 0 0.6576 -5.0960 2.7469 C 0 0 0 0 0 0 1.8142 -4.3406 3.4020 C 0 0 0 0 0 0 2.7484 -4.0049 2.2417 C 0 0 0 0 0 0 -5.0591 -3.1037 -0.6862 H 0 0 0 0 0 0 -4.1805 -4.3279 0.2624 H 0 0 0 0 0 0 -5.8712 -3.9813 0.6046 H 0 0 0 0 0 0 -3.7566 -0.6369 2.8036 H 0 0 0 0 0 0 -1.6867 0.7134 2.5707 H 0 0 0 0 0 0 -0.6690 -1.4752 -0.9971 H 0 0 0 0 0 0 -2.7079 -2.8156 -0.7805 H 0 0 0 0 0 0 4.3602 0.2111 1.8002 H 0 0 0 0 0 0 5.8888 3.2262 -1.8884 H 0 0 0 0 0 0 8.7584 1.9114 1.6304 H 0 0 0 0 0 0 8.8888 0.5157 0.5347 H 0 0 0 0 0 0 0.7299 -1.9891 1.6680 H 0 0 0 0 0 0 2.2761 -3.9824 0.1202 H 0 0 0 0 0 0 -0.3674 -3.9595 1.1943 H 0 0 0 0 0 0 0.4884 -5.3655 0.6049 H 0 0 0 0 0 0 0.8935 -6.1606 2.7072 H 0 0 0 0 0 0 -0.2723 -4.9902 3.3071 H 0 0 0 0 0 0 2.3063 -4.9210 4.1834 H 0 0 0 0 0 0 1.4459 -3.4195 3.8560 H 0 0 0 0 0 0 3.3542 -4.8799 2.0006 H 0 0 0 0 0 0 3.4381 -3.1911 2.4716 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 3 8 2 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 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 13 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 14 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 25 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 42 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00773926 > 19.546 > 7.487e-05 > 1 $$$$ ZINC00773927 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -4.8983 -3.5099 0.2777 C 0 0 0 0 0 0 -4.5778 -2.4549 1.1728 O 0 0 0 0 0 0 -3.4103 -1.7558 0.9625 C 0 0 0 0 0 0 -3.1390 -0.6887 1.8414 C 0 0 0 0 0 0 -1.9648 0.0773 1.7059 C 0 0 0 0 0 0 -1.0355 -0.2166 0.6873 C 0 0 0 0 0 0 -1.3084 -1.2763 -0.2033 C 0 0 0 0 0 0 -2.4824 -2.0430 -0.0688 C 0 0 0 0 0 0 0.2054 0.5568 0.5700 C 0 0 0 0 0 0 1.5547 0.1257 0.4215 C 0 0 0 0 0 0 2.2961 1.2635 0.2854 C 0 0 0 0 0 0 1.4729 2.3374 0.4197 O 0 0 0 0 0 0 0.1599 1.8818 0.6143 N 0 0 0 0 0 0 3.7169 1.5209 0.0830 C 0 0 0 0 0 0 4.6440 0.9791 1.0082 C 0 0 0 0 0 0 6.0053 1.2657 0.8379 C 0 0 0 0 0 0 6.4513 2.0561 -0.1972 C 0 0 0 0 0 0 5.5662 2.6046 -1.1351 C 0 0 0 0 0 0 4.1824 2.3250 -1.0024 C 0 0 0 0 0 0 3.2568 2.8690 -2.0112 N 0 3 0 0 0 0 3.4461 4.0215 -2.3855 O 0 0 0 0 0 0 2.3859 2.1335 -2.4635 O 0 5 0 0 0 0 7.8007 2.1781 -0.1285 O 0 0 0 0 0 0 8.1976 1.4276 0.9909 C 0 0 0 0 0 0 7.0590 0.8669 1.5934 O 0 0 0 0 0 0 2.0677 -1.2764 0.3375 C 0 0 0 0 0 0 3.0266 -1.5520 -0.3779 O 0 0 0 0 0 0 1.4626 -2.1716 1.1298 N 0 0 0 0 0 0 1.7922 -3.5892 1.1996 C 0 0 0 0 0 0 0.5163 -4.3968 1.5075 C 0 0 0 0 0 0 0.8232 -5.8950 1.6611 C 0 0 0 0 0 0 1.8980 -6.1369 2.7327 C 0 0 0 0 0 0 3.1744 -5.3373 2.4262 C 0 0 0 0 0 0 2.8723 -3.8381 2.2711 C 0 0 0 0 0 0 -5.8533 -3.9488 0.5666 H 0 0 0 0 0 0 -4.9988 -3.1476 -0.7463 H 0 0 0 0 0 0 -4.1488 -4.3017 0.3101 H 0 0 0 0 0 0 -3.8430 -0.4550 2.6270 H 0 0 0 0 0 0 -1.7736 0.8943 2.3872 H 0 0 0 0 0 0 -0.6115 -1.5037 -0.9975 H 0 0 0 0 0 0 -2.6480 -2.8451 -0.7717 H 0 0 0 0 0 0 4.3144 0.3630 1.8316 H 0 0 0 0 0 0 5.9321 3.2155 -1.9472 H 0 0 0 0 0 0 8.7093 2.0750 1.7041 H 0 0 0 0 0 0 8.8745 0.6320 0.6767 H 0 0 0 0 0 0 0.7036 -1.8536 1.7116 H 0 0 0 0 0 0 2.1770 -3.9182 0.2311 H 0 0 0 0 0 0 0.0531 -4.0310 2.4252 H 0 0 0 0 0 0 -0.2181 -4.2547 0.7133 H 0 0 0 0 0 0 1.1620 -6.2984 0.7057 H 0 0 0 0 0 0 -0.0875 -6.4371 1.9183 H 0 0 0 0 0 0 2.1312 -7.2009 2.7927 H 0 0 0 0 0 0 1.5119 -5.8516 3.7125 H 0 0 0 0 0 0 3.6307 -5.7131 1.5092 H 0 0 0 0 0 0 3.9085 -5.4884 3.2184 H 0 0 0 0 0 0 3.7887 -3.3076 2.0072 H 0 0 0 0 0 0 2.5471 -3.4345 3.2310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 13 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 14 1 0 0 0 12 13 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 25 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 43 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00773927 > 11.4252 > 9.39844e-05 > 1 $$$$ ZINC00774324 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.7487 1.9703 -3.4039 C 0 0 0 0 0 0 -0.2126 1.6654 -2.2389 C 0 0 0 0 0 0 -1.5658 1.1560 -2.7594 C 0 0 0 0 0 0 0.3958 0.7325 -1.1597 C 0 0 1 0 0 0 -0.3225 0.6462 -0.3406 H 0 0 0 0 0 0 0.6933 -0.6939 -1.6548 C 0 0 0 0 0 0 1.6265 1.3077 -0.6331 N 0 0 0 0 0 0 1.7074 2.1721 0.3856 C 0 0 0 0 0 0 0.7331 2.5969 0.9987 O 0 0 0 0 0 0 3.0862 2.6415 0.7040 C 0 0 0 0 0 0 3.5229 3.9862 0.8761 C 0 0 0 0 0 0 4.8152 3.9849 1.1944 N 0 0 0 0 0 0 5.2288 2.6452 1.2556 O 0 0 0 0 0 0 4.1648 1.8530 0.9758 C 0 0 0 0 0 0 4.3539 0.4115 1.0585 C 0 0 0 0 0 0 4.0307 -0.2379 2.2745 C 0 0 0 0 0 0 4.2419 -1.6208 2.3687 C 0 0 0 0 0 0 4.7517 -2.3464 1.3151 C 0 0 0 0 0 0 5.0754 -1.7391 0.0940 C 0 0 0 0 0 0 4.8611 -0.3448 -0.0406 C 0 0 0 0 0 0 5.1497 0.2906 -1.3346 N 0 3 0 0 0 0 4.2878 1.0182 -1.8188 O 0 0 0 0 0 0 6.2038 0.0017 -1.8874 O 0 5 0 0 0 0 4.8582 -3.6512 1.6697 O 0 0 0 0 0 0 4.4026 -3.7273 2.9970 C 0 0 0 0 0 0 4.0136 -2.4455 3.4207 O 0 0 0 0 0 0 2.8117 5.2670 0.7347 C 0 0 0 0 0 0 1.8023 5.4408 -0.2373 C 0 0 0 0 0 0 1.1239 6.6693 -0.3623 C 0 0 0 0 0 0 1.4478 7.7567 0.4856 C 0 0 0 0 0 0 2.4594 7.5843 1.4497 C 0 0 0 0 0 0 3.1350 6.3548 1.5745 C 0 0 0 0 0 0 0.8380 8.9907 0.4342 O 0 0 0 0 0 0 -0.2042 9.1834 -0.5107 C 0 0 0 0 0 0 0.3005 2.6792 -4.1005 H 0 0 0 0 0 0 1.6822 2.4141 -3.0567 H 0 0 0 0 0 0 0.9966 1.0724 -3.9694 H 0 0 0 0 0 0 -0.4194 2.6181 -1.7467 H 0 0 0 0 0 0 -2.2518 0.9502 -1.9370 H 0 0 0 0 0 0 -2.0413 1.8987 -3.4006 H 0 0 0 0 0 0 -1.4590 0.2425 -3.3443 H 0 0 0 0 0 0 1.4076 -0.7012 -2.4781 H 0 0 0 0 0 0 1.1097 -1.3043 -0.8527 H 0 0 0 0 0 0 -0.2123 -1.1958 -1.9950 H 0 0 0 0 0 0 2.4743 1.1215 -1.1530 H 0 0 0 0 0 0 3.6405 0.3173 3.1157 H 0 0 0 0 0 0 5.4665 -2.3225 -0.7268 H 0 0 0 0 0 0 5.2030 -4.0979 3.6389 H 0 0 0 0 0 0 3.5515 -4.4072 3.0554 H 0 0 0 0 0 0 1.5409 4.6297 -0.8995 H 0 0 0 0 0 0 0.3582 6.7501 -1.1181 H 0 0 0 0 0 0 2.7184 8.4056 2.1017 H 0 0 0 0 0 0 3.9072 6.2447 2.3222 H 0 0 0 0 0 0 0.1567 9.0602 -1.5326 H 0 0 0 0 0 0 -1.0342 8.4979 -0.3343 H 0 0 0 0 0 0 -0.5902 10.1985 -0.4181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 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 46 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00774324 > 4_R_7_2_6_5 > 2.22943 > 9.82367e-05 > 1 > 4_R_7_2_6_5 $$$$ ZINC00775519 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.8972 -1.7940 2.1151 C 0 0 0 0 0 0 3.0075 -0.9792 0.8111 C 0 0 0 0 0 0 3.3073 -1.9220 -0.3722 C 0 0 0 0 0 0 4.2145 -0.0327 0.9566 C 0 0 0 0 0 0 1.6840 -0.2547 0.5536 C 0 0 0 0 0 0 1.3122 1.1170 0.3966 C 0 0 0 0 0 0 -0.0303 1.1247 0.1605 C 0 0 0 0 0 0 -0.4859 -0.1488 0.1426 O 0 0 0 0 0 0 0.5949 -1.0052 0.3927 N 0 0 0 0 0 0 -0.9987 2.1922 -0.0421 C 0 0 0 0 0 0 -1.5417 2.8344 1.0971 C 0 0 0 0 0 0 -2.5000 3.8390 0.9019 C 0 0 0 0 0 0 -2.9151 4.2052 -0.3593 C 0 0 0 0 0 0 -2.3926 3.5980 -1.5096 C 0 0 0 0 0 0 -1.4114 2.5882 -1.3495 C 0 0 0 0 0 0 -0.8204 1.9819 -2.5520 N 0 3 0 0 0 0 -1.5814 1.6464 -3.4512 O 0 0 0 0 0 0 0.4041 1.9132 -2.6185 O 0 5 0 0 0 0 -3.8429 5.1901 -0.2654 O 0 0 0 0 0 0 -4.0096 5.4316 1.1090 C 0 0 0 0 0 0 -3.1552 4.5803 1.8294 O 0 0 0 0 0 0 2.1662 2.3354 0.4775 C 0 0 0 0 0 0 2.6946 2.6826 1.5287 O 0 0 0 0 0 0 2.2759 3.0166 -0.6666 N 0 0 0 0 0 0 3.0208 4.2586 -0.8084 C 0 0 0 0 0 0 2.7447 4.9015 -2.1747 C 0 0 0 0 0 0 3.5001 6.2040 -2.3536 C 0 0 0 0 0 0 2.9346 7.4178 -1.9078 C 0 0 0 0 0 0 3.6389 8.6271 -2.0708 C 0 0 0 0 0 0 4.9085 8.6280 -2.6782 C 0 0 0 0 0 0 5.4757 7.4190 -3.1225 C 0 0 0 0 0 0 4.7741 6.2080 -2.9608 C 0 0 0 0 0 0 5.5835 9.7905 -2.8343 F 0 0 0 0 0 0 2.1035 -2.5398 2.0553 H 0 0 0 0 0 0 3.8235 -2.3234 2.3388 H 0 0 0 0 0 0 2.6710 -1.1471 2.9636 H 0 0 0 0 0 0 3.3747 -1.3686 -1.3094 H 0 0 0 0 0 0 4.2471 -2.4566 -0.2333 H 0 0 0 0 0 0 2.5251 -2.6724 -0.4945 H 0 0 0 0 0 0 4.1121 0.6172 1.8252 H 0 0 0 0 0 0 5.1398 -0.5918 1.0975 H 0 0 0 0 0 0 4.3513 0.5906 0.0729 H 0 0 0 0 0 0 -1.2348 2.5518 2.0942 H 0 0 0 0 0 0 -2.7216 3.9016 -2.4927 H 0 0 0 0 0 0 -5.0448 5.2368 1.3928 H 0 0 0 0 0 0 -3.7656 6.4711 1.3323 H 0 0 0 0 0 0 1.8334 2.6289 -1.4914 H 0 0 0 0 0 0 2.7417 4.9464 -0.0075 H 0 0 0 0 0 0 4.0861 4.0525 -0.6920 H 0 0 0 0 0 0 3.0214 4.2162 -2.9775 H 0 0 0 0 0 0 1.6771 5.0944 -2.2915 H 0 0 0 0 0 0 1.9617 7.4283 -1.4378 H 0 0 0 0 0 0 3.2097 9.5578 -1.7306 H 0 0 0 0 0 0 6.4507 7.4260 -3.5868 H 0 0 0 0 0 0 5.2201 5.2856 -3.3041 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 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 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 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 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 45 1 0 0 0 20 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 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00775519 > -8.11269 > 4.86325e-05 > 1 $$$$ ZINC00778321 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 8.2168 3.1293 3.8855 C 0 0 0 0 0 0 7.5827 2.7947 2.6261 N 0 0 0 0 0 0 6.6086 3.5675 1.9967 C 0 0 0 0 0 0 6.0230 3.1790 0.8153 C 0 0 0 0 0 0 6.4652 1.9517 0.1436 C 0 0 0 0 0 0 6.0459 1.5878 -0.9582 O 0 0 0 0 0 0 7.4497 1.2077 0.8215 N 0 0 0 0 0 0 8.0414 1.5962 2.0342 C 0 0 0 0 0 0 8.9369 0.9295 2.5590 O 0 0 0 0 0 0 7.9191 -0.0103 0.1883 C 0 0 0 0 0 0 4.9298 4.0098 0.1012 C 0 0 2 0 0 0 5.2739 4.2034 -0.9161 H 0 0 0 0 0 0 4.8089 5.3546 0.7859 C 0 0 0 0 0 0 5.4300 5.6589 1.9250 C 0 0 0 0 0 0 6.2634 4.7865 2.5934 N 0 0 0 0 0 0 5.1679 7.0415 2.2897 C 0 0 0 0 0 0 5.5768 7.8082 3.3947 C 0 0 0 0 0 0 5.1438 9.1527 3.4600 C 0 0 0 0 0 0 4.3248 9.7023 2.4419 C 0 0 0 0 0 0 3.9214 8.9172 1.3375 C 0 0 0 0 0 0 4.3587 7.5826 1.2869 C 0 0 0 0 0 0 4.1009 6.5405 0.2716 C 0 0 0 0 0 0 3.4686 6.6471 -0.7782 O 0 0 0 0 0 0 3.5827 3.2953 0.0532 C 0 0 0 0 0 0 2.9388 3.0822 -1.1816 C 0 0 0 0 0 0 1.6885 2.4202 -1.2385 C 0 0 0 0 0 0 1.0978 1.9697 -0.0349 C 0 0 0 0 0 0 1.7261 2.1842 1.2121 C 0 0 0 0 0 0 2.9737 2.8513 1.2453 C 0 0 0 0 0 0 1.0783 1.7141 2.3363 O 0 0 0 0 0 0 1.6546 1.9730 3.6068 C 0 0 0 0 0 0 -0.1151 1.3311 -0.0652 O 0 0 0 0 0 0 -0.0119 -0.0448 -0.3885 C 0 0 0 0 0 0 1.0013 2.1822 -2.4116 O 0 0 0 0 0 0 1.5365 2.6950 -3.6221 C 0 0 0 0 0 0 8.1881 2.2453 4.5267 H 0 0 0 0 0 0 9.2429 3.4248 3.6594 H 0 0 0 0 0 0 7.6778 3.9319 4.3823 H 0 0 0 0 0 0 8.6830 0.2823 -0.5329 H 0 0 0 0 0 0 8.3206 -0.6940 0.9373 H 0 0 0 0 0 0 7.0774 -0.5046 -0.2999 H 0 0 0 0 0 0 6.7484 5.0955 3.4228 H 0 0 0 0 0 0 6.1995 7.3894 4.1709 H 0 0 0 0 0 0 5.4397 9.7699 4.2962 H 0 0 0 0 0 0 4.0036 10.7321 2.5100 H 0 0 0 0 0 0 3.2960 9.3229 0.5546 H 0 0 0 0 0 0 3.4228 3.4352 -2.0790 H 0 0 0 0 0 0 3.4819 3.0324 2.1793 H 0 0 0 0 0 0 2.6289 1.4931 3.7073 H 0 0 0 0 0 0 1.7563 3.0439 3.7880 H 0 0 0 0 0 0 1.0064 1.5678 4.3836 H 0 0 0 0 0 0 0.3959 -0.1934 -1.3890 H 0 0 0 0 0 0 0.6215 -0.5697 0.3281 H 0 0 0 0 0 0 -1.0011 -0.5010 -0.3592 H 0 0 0 0 0 0 1.6398 3.7804 -3.5847 H 0 0 0 0 0 0 2.5036 2.2457 -3.8516 H 0 0 0 0 0 0 0.8601 2.4569 -4.4427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 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 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC00778321 > 11_S_4_13_24_12 > 60.2742 > 6.3814e-05 > 1 > 11_S_4_13_24_12 $$$$ ZINC00838990 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.5241 4.4226 3.2736 C 0 0 0 0 0 0 -6.0382 4.5967 3.1170 C 0 0 0 0 0 0 -5.3283 5.1794 2.0276 C 0 0 0 0 0 0 -4.0230 5.1742 2.2298 N 0 0 0 0 0 0 -3.8316 4.5634 3.4715 O 0 0 0 0 0 0 -5.0425 4.2270 3.9776 C 0 0 0 0 0 0 -5.0937 3.6148 5.2167 N 0 0 0 0 0 0 -3.7502 2.9558 6.0612 S 0 0 0 0 0 0 -4.2560 2.7679 7.4292 O 0 0 0 0 0 0 -3.3260 1.8016 5.2581 O 0 0 0 0 0 0 -2.5300 4.2905 6.0769 C 0 0 0 0 0 0 -2.8896 5.4334 6.8219 C 0 0 0 0 0 0 -2.0297 6.5452 6.8866 C 0 0 0 0 0 0 -0.8024 6.5140 6.2015 C 0 0 0 0 0 0 -0.4391 5.3726 5.4613 C 0 0 0 0 0 0 -1.2870 4.2446 5.3878 C 0 0 0 0 0 0 -0.8230 3.0932 4.6018 C 0 0 0 0 0 0 -0.2151 1.9891 5.2338 C 0 0 0 0 0 0 0.2383 0.8892 4.4789 C 0 0 0 0 0 0 0.1003 0.8696 3.0702 C 0 0 0 0 0 0 -0.5011 1.9859 2.4411 C 0 0 0 0 0 0 -0.9531 3.0844 3.1982 C 0 0 0 0 0 0 0.5717 -0.2906 2.2745 C 0 0 0 0 0 0 0.4125 -0.2402 0.9537 N 0 0 0 0 0 0 0.8375 -1.2877 0.2292 C 0 0 0 0 0 0 1.4326 -2.3957 0.8287 C 0 0 0 0 0 0 1.5595 -2.3568 2.2157 C 0 0 0 0 0 0 1.1321 -1.3041 2.9312 N 0 0 0 0 0 0 2.1392 -3.4221 2.8701 O 0 0 0 0 0 0 2.2364 -3.3556 4.2883 C 0 0 0 0 0 0 0.6821 -1.2637 -1.1399 O 0 0 0 0 0 0 0.0623 -0.1199 -1.7167 C 0 0 0 0 0 0 -5.8745 5.7668 0.7604 C 0 0 0 0 0 0 -7.8328 3.4012 3.0497 H 0 0 0 0 0 0 -7.8519 4.6431 4.2897 H 0 0 0 0 0 0 -8.0855 5.0806 2.6101 H 0 0 0 0 0 0 -5.9815 3.2910 5.5537 H 0 0 0 0 0 0 -3.8366 5.4467 7.3417 H 0 0 0 0 0 0 -2.3118 7.4183 7.4575 H 0 0 0 0 0 0 -0.1367 7.3644 6.2431 H 0 0 0 0 0 0 0.5077 5.3581 4.9400 H 0 0 0 0 0 0 -0.1050 1.9775 6.3083 H 0 0 0 0 0 0 0.6893 0.0521 4.9909 H 0 0 0 0 0 0 -0.6246 2.0036 1.3684 H 0 0 0 0 0 0 -1.4130 3.9231 2.6946 H 0 0 0 0 0 0 1.7752 -3.2391 0.2505 H 0 0 0 0 0 0 2.8473 -2.5089 4.6050 H 0 0 0 0 0 0 1.2513 -3.2752 4.7503 H 0 0 0 0 0 0 2.7067 -4.2641 4.6632 H 0 0 0 0 0 0 0.0054 -0.2438 -2.7976 H 0 0 0 0 0 0 -0.9540 0.0119 -1.3423 H 0 0 0 0 0 0 0.6353 0.7863 -1.5147 H 0 0 0 0 0 0 -6.6251 5.1119 0.3187 H 0 0 0 0 0 0 -5.0898 5.9165 0.0180 H 0 0 0 0 0 0 -6.3410 6.7331 0.9502 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 6 2 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 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 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 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 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 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 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 25 31 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00838990 > -134.99 > 0.000101884 > 1 $$$$ ZINC00855372 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.4973 -1.9442 5.3630 C 0 0 0 0 0 0 1.2404 -1.3275 5.5998 O 0 0 0 0 0 0 0.7566 -0.4497 4.6539 C 0 0 0 0 0 0 1.4317 -0.1183 3.4546 C 0 0 0 0 0 0 0.8573 0.7827 2.5371 C 0 0 0 0 0 0 -0.3999 1.3786 2.8010 C 0 0 0 0 0 0 -1.0646 1.0619 4.0055 C 0 0 0 0 0 0 -0.4932 0.1450 4.9130 C 0 0 0 0 0 0 -2.2596 1.6337 4.2356 N 0 0 0 0 0 0 -2.8325 2.2770 5.3173 C 0 0 0 0 0 0 -3.9524 2.9867 5.2151 N 0 0 0 0 0 0 -4.3544 3.5697 6.4249 C 0 0 0 0 0 0 -3.4825 3.2773 7.4482 C 0 0 0 0 0 0 -2.1502 2.2786 6.9359 S 0 0 0 0 0 0 -5.5832 4.3755 6.4784 C 0 0 0 0 0 0 -6.1857 4.6779 7.7220 C 0 0 0 0 0 0 -7.3643 5.4493 7.7790 C 0 0 0 0 0 0 -7.9485 5.9200 6.5882 C 0 0 0 0 0 0 -7.3523 5.6433 5.3442 C 0 0 0 0 0 0 -6.1756 4.8693 5.2916 C 0 0 0 0 0 0 -9.4551 6.8878 6.6581 S 0 0 0 0 0 0 -9.5585 7.4885 7.9963 O 0 0 0 0 0 0 -9.5254 7.7264 5.4524 O 0 0 0 0 0 0 -10.7068 5.6921 6.5304 N 0 0 0 0 0 0 -11.0197 5.0947 5.2167 C 0 0 0 0 0 0 -10.4353 3.6762 5.0859 C 0 0 0 0 0 0 -10.8659 2.7862 6.2577 C 0 0 0 0 0 0 -10.4622 3.4446 7.5822 C 0 0 0 0 0 0 -11.0504 4.8623 7.7022 C 0 0 0 0 0 0 -1.0322 2.2595 1.9451 O 0 0 0 0 0 0 -0.3668 2.6262 0.7460 C 0 0 0 0 0 0 2.4793 -2.5510 4.4568 H 0 0 0 0 0 0 3.2963 -1.2053 5.2888 H 0 0 0 0 0 0 2.7363 -2.6046 6.1965 H 0 0 0 0 0 0 2.3911 -0.5472 3.2100 H 0 0 0 0 0 0 1.4036 0.9980 1.6326 H 0 0 0 0 0 0 -1.0152 -0.1194 5.8199 H 0 0 0 0 0 0 -2.6450 1.9855 3.3704 H 0 0 0 0 0 0 -3.5343 3.5964 8.4762 H 0 0 0 0 0 0 -5.7534 4.3140 8.6417 H 0 0 0 0 0 0 -7.8291 5.6801 8.7267 H 0 0 0 0 0 0 -7.8048 6.0223 4.4393 H 0 0 0 0 0 0 -5.7252 4.6579 4.3321 H 0 0 0 0 0 0 -12.1039 5.0598 5.1046 H 0 0 0 0 0 0 -10.6537 5.7351 4.4132 H 0 0 0 0 0 0 -9.3474 3.7210 5.0414 H 0 0 0 0 0 0 -10.7579 3.2312 4.1438 H 0 0 0 0 0 0 -10.4085 1.8001 6.1709 H 0 0 0 0 0 0 -11.9459 2.6362 6.2320 H 0 0 0 0 0 0 -9.3756 3.4822 7.6560 H 0 0 0 0 0 0 -10.8020 2.8334 8.4192 H 0 0 0 0 0 0 -10.7080 5.3429 8.6194 H 0 0 0 0 0 0 -12.1369 4.8071 7.7777 H 0 0 0 0 0 0 -0.2035 1.7623 0.1005 H 0 0 0 0 0 0 0.5884 3.1111 0.9520 H 0 0 0 0 0 0 -0.9839 3.3362 0.1955 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 36 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 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 12 15 1 0 0 0 13 14 1 0 0 0 13 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 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 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 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00855372 > -12.6934 > 6.5569e-05 > 1 $$$$ ZINC00877517 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 4.0175 -1.4509 -1.2049 C 0 0 0 0 0 0 3.0224 -1.9580 -0.1575 C 0 0 0 0 0 0 2.2191 -2.9744 -0.7315 O 0 0 0 0 0 0 1.2667 -3.5659 0.0168 C 0 0 0 0 0 0 1.0537 -3.2730 1.1942 O 0 0 0 0 0 0 0.5056 -4.6096 -0.7289 C 0 0 0 0 0 0 0.8195 -4.9482 -2.0670 C 0 0 0 0 0 0 0.0892 -5.9464 -2.7385 C 0 0 0 0 0 0 -0.9634 -6.6116 -2.0841 C 0 0 0 0 0 0 -1.3025 -6.2783 -0.7567 C 0 0 0 0 0 0 -0.5559 -5.2830 -0.0818 C 0 0 0 0 0 0 -2.3643 -7.0047 -0.1552 N 0 0 0 0 0 0 -3.1429 -6.6778 0.8909 C 0 0 0 0 0 0 -3.0544 -5.6285 1.5227 O 0 0 0 0 0 0 -4.2091 -7.6974 1.2910 C 0 0 0 0 0 0 -4.5749 -8.9547 0.0152 S 0 0 0 0 0 0 -5.8771 -9.8291 0.8336 C 0 0 0 0 0 0 -6.1669 -9.6492 2.1286 N 0 0 0 0 0 0 -7.2327 -10.4975 2.4565 N 0 0 0 0 0 0 -7.5421 -11.1607 1.3384 C 0 0 0 0 0 0 -6.7260 -10.7592 0.3570 N 0 0 0 0 0 0 -6.8008 -11.2741 -0.9534 C 0 0 0 0 0 0 -6.0017 -10.9343 -2.0907 C 0 0 0 0 0 0 -6.2034 -11.5442 -3.3366 C 0 0 0 0 0 0 -7.1729 -12.4916 -3.5266 C 0 0 0 0 0 0 -7.9990 -12.8824 -2.4740 C 0 0 0 0 0 0 -7.8057 -12.2740 -1.2102 C 0 0 0 0 0 0 -8.6577 -12.6860 -0.1597 C 0 0 0 0 0 0 -8.5458 -12.1388 1.1361 C 0 0 0 0 0 0 -9.4558 -12.5741 2.2672 C 0 0 0 0 0 0 -7.1587 -12.9184 -4.8138 O 0 0 0 0 0 0 -6.1311 -12.1956 -5.4418 C 0 0 0 0 0 0 -5.5379 -11.3362 -4.5012 O 0 0 0 0 0 0 4.6662 -2.2559 -1.5511 H 0 0 0 0 0 0 3.4987 -1.0397 -2.0711 H 0 0 0 0 0 0 4.6500 -0.6662 -0.7900 H 0 0 0 0 0 0 2.3909 -1.1389 0.1899 H 0 0 0 0 0 0 3.5555 -2.3523 0.7090 H 0 0 0 0 0 0 1.6245 -4.4516 -2.5899 H 0 0 0 0 0 0 0.3378 -6.2021 -3.7583 H 0 0 0 0 0 0 -1.5131 -7.3746 -2.6157 H 0 0 0 0 0 0 -0.7821 -5.0272 0.9437 H 0 0 0 0 0 0 -2.6344 -7.8653 -0.6079 H 0 0 0 0 0 0 -3.8787 -8.1914 2.2053 H 0 0 0 0 0 0 -5.1253 -7.1570 1.5331 H 0 0 0 0 0 0 -5.2152 -10.2062 -2.0659 H 0 0 0 0 0 0 -8.7618 -13.6300 -2.6344 H 0 0 0 0 0 0 -9.4131 -13.4352 -0.3478 H 0 0 0 0 0 0 -10.0111 -11.7177 2.6511 H 0 0 0 0 0 0 -10.1702 -13.3300 1.9415 H 0 0 0 0 0 0 -8.8646 -12.9878 3.0847 H 0 0 0 0 0 0 -6.5442 -11.6103 -6.2644 H 0 0 0 0 0 0 -5.3822 -12.8862 -5.8318 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 37 1 0 0 0 2 38 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 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 44 1 0 0 0 15 45 1 0 0 0 16 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 2 0 0 0 20 29 1 0 0 0 20 21 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 23 46 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC00877517 > 36.2587 > 0.000112613 > 1 $$$$ ZINC00884424 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.5936 -3.0818 -4.6973 C 0 0 0 0 0 0 -2.4713 -2.0140 -3.6935 N 0 0 0 0 0 0 -3.1603 -0.8733 -3.7481 C 0 0 0 0 0 0 -3.9913 -0.5521 -4.5953 O 0 0 0 0 0 0 -2.7956 -0.0206 -2.5513 C 0 0 2 0 0 0 -2.2975 0.8916 -2.8844 H 0 0 0 0 0 0 -1.8378 -0.9212 -1.9192 N 0 0 0 0 0 0 -1.6668 -2.0930 -2.6002 C 0 0 0 0 0 0 -0.7041 -3.3917 -2.1618 S 0 0 0 0 0 0 -0.9757 -0.4100 -0.8408 C 0 0 0 0 0 0 0.4969 -0.2677 -1.2020 C 0 0 0 0 0 0 0.8800 0.3889 -2.4029 C 0 0 0 0 0 0 2.2435 0.5266 -2.7489 C 0 0 0 0 0 0 3.1991 -0.0004 -1.8669 C 0 0 0 0 0 0 2.8333 -0.6308 -0.6962 C 0 0 0 0 0 0 1.4869 -0.7804 -0.3286 C 0 0 0 0 0 0 3.9444 -1.0393 -0.0332 O 0 0 0 0 0 0 5.0321 -0.6527 -0.8335 C 0 0 0 0 0 0 4.5515 0.0067 -1.9770 O 0 0 0 0 0 0 -4.0084 0.2736 -1.6350 C 0 0 0 0 0 0 -4.9118 1.3601 -2.2215 C 0 0 0 0 0 0 -4.4089 2.4403 -2.5187 O 0 0 0 0 0 0 -6.2170 1.0605 -2.3430 N 0 0 0 0 0 0 -7.2714 1.8580 -2.8655 C 0 0 0 0 0 0 -7.0688 2.9447 -3.7486 C 0 0 0 0 0 0 -8.1663 3.6765 -4.2431 C 0 0 0 0 0 0 -9.4883 3.3335 -3.8731 C 0 0 0 0 0 0 -9.6857 2.2394 -3.0017 C 0 0 0 0 0 0 -8.5893 1.5066 -2.5070 C 0 0 0 0 0 0 -10.6720 4.0886 -4.3785 C 0 0 0 0 0 0 -11.8343 3.8119 -4.0763 O 0 0 0 0 0 0 -10.3409 5.1026 -5.1981 O 0 0 0 0 0 0 -11.3658 5.9073 -5.7536 C 0 0 0 0 0 0 -1.6224 -3.3090 -5.1396 H 0 0 0 0 0 0 -2.9847 -3.9940 -4.2447 H 0 0 0 0 0 0 -3.2635 -2.8118 -5.5154 H 0 0 0 0 0 0 -1.0791 -1.0683 0.0236 H 0 0 0 0 0 0 -1.3248 0.5696 -0.5124 H 0 0 0 0 0 0 0.1311 0.7945 -3.0663 H 0 0 0 0 0 0 2.5457 1.0217 -3.6597 H 0 0 0 0 0 0 1.2273 -1.2839 0.5908 H 0 0 0 0 0 0 5.5971 -1.5365 -1.1322 H 0 0 0 0 0 0 5.6815 0.0178 -0.2697 H 0 0 0 0 0 0 -4.5784 -0.6371 -1.4452 H 0 0 0 0 0 0 -3.6712 0.6340 -0.6635 H 0 0 0 0 0 0 -6.4972 0.1590 -1.9942 H 0 0 0 0 0 0 -6.0784 3.2310 -4.0702 H 0 0 0 0 0 0 -7.9750 4.5020 -4.9133 H 0 0 0 0 0 0 -10.6872 1.9564 -2.7084 H 0 0 0 0 0 0 -8.7758 0.6755 -1.8428 H 0 0 0 0 0 0 -10.9302 6.6775 -6.3897 H 0 0 0 0 0 0 -12.0450 5.3070 -6.3605 H 0 0 0 0 0 0 -11.9424 6.3985 -4.9686 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 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 7 1 0 0 0 5 20 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 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 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 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC00884424 > 5_R_7_3_20_6 > 12.4176 > 8.48899e-05 > 1 > 5_R_7_3_20_6 $$$$ ZINC00885217 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.4970 -2.8548 4.9936 C 0 0 0 0 0 0 4.5406 -1.4070 4.5502 C 0 0 0 0 0 0 5.0828 -0.4211 5.4030 C 0 0 0 0 0 0 5.1225 0.9273 4.9957 C 0 0 0 0 0 0 4.6159 1.2867 3.7313 C 0 0 0 0 0 0 4.0744 0.3071 2.8789 C 0 0 0 0 0 0 4.0334 -1.0404 3.2854 C 0 0 0 0 0 0 3.5665 0.7600 1.5846 C 0 0 0 0 0 0 3.5875 2.0601 1.2150 C 0 0 0 0 0 0 4.1681 3.0775 2.1102 C 0 0 0 0 0 0 4.2337 4.2767 1.8497 O 0 0 0 0 0 0 4.6396 2.6321 3.2909 N 0 0 0 0 0 0 5.0362 3.3268 3.9012 H 0 0 0 0 0 0 3.0851 2.4945 -0.1567 C 0 0 0 0 0 0 1.6271 2.7448 -0.1660 N 0 0 0 0 0 0 1.2652 4.1737 -0.0670 C 0 0 0 0 0 0 0.8609 4.6084 1.3535 C 0 0 1 0 0 0 1.5335 4.1922 2.1038 H 0 0 0 0 0 0 0.7731 6.1217 1.5213 C 0 0 0 0 0 0 -0.2047 6.3014 2.6732 C 0 0 0 0 0 0 -0.8835 4.9361 2.8021 C 0 0 0 0 0 0 -0.4684 4.2150 1.6511 O 0 0 0 0 0 0 0.7046 1.7829 -0.5004 C 0 0 0 0 0 0 1.0418 0.3640 -1.3311 S 0 0 0 0 0 0 -0.5097 2.0882 0.0277 N 0 0 0 0 0 0 -1.7361 1.3670 -0.0361 C 0 0 0 0 0 0 -1.7929 0.0984 0.5887 C 0 0 0 0 0 0 -2.9831 -0.6466 0.6084 C 0 0 0 0 0 0 -4.1418 -0.1201 0.0180 C 0 0 0 0 0 0 -4.1080 1.1521 -0.5816 C 0 0 0 0 0 0 -2.9177 1.9268 -0.6153 C 0 0 0 0 0 0 -2.9514 3.2881 -1.2613 C 0 0 0 0 0 0 -2.0036 4.0750 -1.2940 O 0 0 0 0 0 0 -4.1456 3.5825 -1.8150 O 0 0 0 0 0 0 -4.3231 4.8282 -2.4664 C 0 0 0 0 0 0 3.5596 -3.0621 5.5101 H 0 0 0 0 0 0 4.5735 -3.5266 4.1381 H 0 0 0 0 0 0 5.3207 -3.0807 5.6716 H 0 0 0 0 0 0 5.4702 -0.6955 6.3738 H 0 0 0 0 0 0 5.5401 1.6729 5.6562 H 0 0 0 0 0 0 3.6136 -1.7885 2.6282 H 0 0 0 0 0 0 3.1678 0.0113 0.9164 H 0 0 0 0 0 0 3.3816 1.7445 -0.8888 H 0 0 0 0 0 0 3.6335 3.3839 -0.4682 H 0 0 0 0 0 0 2.1156 4.7811 -0.3770 H 0 0 0 0 0 0 0.4781 4.4203 -0.7803 H 0 0 0 0 0 0 1.7468 6.5748 1.7116 H 0 0 0 0 0 0 0.3612 6.5746 0.6183 H 0 0 0 0 0 0 0.3098 6.5627 3.5985 H 0 0 0 0 0 0 -0.9245 7.0904 2.4533 H 0 0 0 0 0 0 -0.5375 4.4163 3.6969 H 0 0 0 0 0 0 -1.9704 5.0088 2.8487 H 0 0 0 0 0 0 -0.5594 3.0020 0.4766 H 0 0 0 0 0 0 -0.9099 -0.3156 1.0544 H 0 0 0 0 0 0 -3.0043 -1.6196 1.0771 H 0 0 0 0 0 0 -5.0603 -0.6894 0.0293 H 0 0 0 0 0 0 -5.0261 1.5214 -1.0144 H 0 0 0 0 0 0 -4.1606 5.6553 -1.7740 H 0 0 0 0 0 0 -3.6290 4.9319 -3.3015 H 0 0 0 0 0 0 -5.3383 4.9032 -2.8554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 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 41 1 0 0 0 8 9 2 0 0 0 8 42 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 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 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 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00885217 > 17_R_22_16_19_18 > 36.9831 > 9.70453e-05 > 1 > 17_R_22_16_19_18 $$$$ ZINC00885217 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.7700 -2.5888 5.0999 C 0 0 0 0 0 0 4.0292 -1.1886 4.5841 C 0 0 0 0 0 0 4.6785 -0.2421 5.4007 C 0 0 0 0 0 0 4.9151 1.0587 4.9169 C 0 0 0 0 0 0 4.5130 1.4417 3.6230 C 0 0 0 0 0 0 3.8582 0.4802 2.8125 C 0 0 0 0 0 0 3.6165 -0.8253 3.2871 C 0 0 0 0 0 0 3.4483 0.8537 1.5202 C 0 0 0 0 0 0 3.6964 2.1669 1.0743 C 0 0 0 0 0 0 4.3645 3.0468 1.9533 C 0 0 0 0 0 0 4.6270 4.3234 1.5674 O 0 0 0 0 0 0 4.7542 2.6947 3.1883 N 0 0 0 0 0 0 4.5128 4.4323 0.6404 H 0 0 0 0 0 0 3.2241 2.5940 -0.3120 C 0 0 0 0 0 0 1.7635 2.8001 -0.3787 N 0 0 0 0 0 0 1.3440 4.2045 -0.2128 C 0 0 0 0 0 0 1.0252 4.5696 1.2482 C 0 0 1 0 0 0 1.7995 4.2084 1.9263 H 0 0 0 0 0 0 0.8018 6.0620 1.4703 C 0 0 0 0 0 0 -0.0853 6.1116 2.7060 C 0 0 0 0 0 0 -0.6039 4.6791 2.8509 C 0 0 0 0 0 0 -0.2282 4.0373 1.6408 O 0 0 0 0 0 0 0.8751 1.8144 -0.7309 C 0 0 0 0 0 0 1.2491 0.4831 -1.6801 S 0 0 0 0 0 0 -0.3194 2.0137 -0.1139 N 0 0 0 0 0 0 -1.5106 1.2342 -0.1617 C 0 0 0 0 0 0 -1.4610 -0.0887 0.3392 C 0 0 0 0 0 0 -2.6107 -0.8942 0.3735 C 0 0 0 0 0 0 -3.8349 -0.3768 -0.0757 C 0 0 0 0 0 0 -3.9063 0.9463 -0.5480 C 0 0 0 0 0 0 -2.7590 1.7829 -0.5933 C 0 0 0 0 0 0 -2.9065 3.1955 -1.0982 C 0 0 0 0 0 0 -1.9813 4.0018 -1.2127 O 0 0 0 0 0 0 -4.1769 3.5134 -1.4203 O 0 0 0 0 0 0 -4.4682 4.8099 -1.9122 C 0 0 0 0 0 0 2.7911 -2.6387 5.5774 H 0 0 0 0 0 0 3.7933 -3.3144 4.2863 H 0 0 0 0 0 0 4.5241 -2.8817 5.8310 H 0 0 0 0 0 0 4.9976 -0.5075 6.3985 H 0 0 0 0 0 0 5.4133 1.7869 5.5373 H 0 0 0 0 0 0 3.1153 -1.5457 2.6572 H 0 0 0 0 0 0 2.9460 0.1429 0.8817 H 0 0 0 0 0 0 3.5630 1.8431 -1.0256 H 0 0 0 0 0 0 3.7446 3.4957 -0.6292 H 0 0 0 0 0 0 2.1377 4.8593 -0.5711 H 0 0 0 0 0 0 0.4918 4.4283 -0.8554 H 0 0 0 0 0 0 1.7363 6.6101 1.5956 H 0 0 0 0 0 0 0.2683 6.4919 0.6212 H 0 0 0 0 0 0 0.4772 6.4062 3.5928 H 0 0 0 0 0 0 -0.9004 6.8234 2.5722 H 0 0 0 0 0 0 -0.1206 4.1767 3.6905 H 0 0 0 0 0 0 -1.6829 4.6345 3.0017 H 0 0 0 0 0 0 -0.3850 2.8853 0.4108 H 0 0 0 0 0 0 -0.5280 -0.4978 0.6995 H 0 0 0 0 0 0 -2.5512 -1.9065 0.7461 H 0 0 0 0 0 0 -4.7227 -0.9926 -0.0526 H 0 0 0 0 0 0 -4.8713 1.3045 -0.8752 H 0 0 0 0 0 0 -4.2000 5.5725 -1.1799 H 0 0 0 0 0 0 -3.9219 5.0065 -2.8357 H 0 0 0 0 0 0 -5.5341 4.8975 -2.1213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 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 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00885217 > 17_R_22_16_19_18 > -2.7746 > 5.92109e-05 > 1 > 17_R_22_16_19_18 $$$$ ZINC00890284 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -3.1612 1.8065 3.6750 C 0 0 0 0 0 0 -2.7182 1.4111 2.3849 O 0 0 0 0 0 0 -1.3640 1.4173 2.1317 C 0 0 0 0 0 0 -0.3753 1.7742 3.0848 C 0 0 0 0 0 0 0.9914 1.7526 2.7408 C 0 0 0 0 0 0 1.3809 1.3746 1.4428 C 0 0 0 0 0 0 2.7784 1.3314 1.0141 C 0 0 0 0 0 0 3.1393 0.9676 -0.2399 C 0 0 0 0 0 0 2.1124 0.5727 -1.2191 C 0 0 0 0 0 0 2.3624 0.1793 -2.3565 O 0 0 0 0 0 0 0.8319 0.6375 -0.8040 N 0 0 0 0 0 0 0.1289 0.3803 -1.4778 H 0 0 0 0 0 0 0.4078 1.0186 0.4928 C 0 0 0 0 0 0 -0.9586 1.0396 0.8346 C 0 0 0 0 0 0 4.5942 0.9053 -0.7094 C 0 0 1 0 0 0 4.6791 -0.0388 -1.2444 H 0 0 0 0 0 0 4.8875 2.0033 -1.7017 C 0 0 0 0 0 0 4.7320 3.3040 -1.4717 N 0 0 0 0 0 0 5.1640 3.9013 -2.6376 N 0 0 0 0 0 0 5.5528 3.0144 -3.5060 N 0 0 0 0 0 0 5.3602 1.7936 -2.9408 N 0 0 0 0 0 0 5.7219 0.5591 -3.6351 C 0 0 0 0 0 0 7.1077 0.0601 -3.1767 C 0 0 0 0 0 0 7.4833 -1.2651 -3.8610 C 0 0 0 0 0 0 7.4213 -1.1416 -5.3921 C 0 0 0 0 0 0 6.0434 -0.6424 -5.8564 C 0 0 0 0 0 0 5.6776 0.6871 -5.1756 C 0 0 0 0 0 0 5.5789 0.7850 0.3791 N 0 0 0 0 0 0 6.4108 1.9123 0.8157 C 0 0 0 0 0 0 7.2099 1.4103 2.0358 C 0 0 0 0 0 0 6.7036 0.0037 2.1678 C 0 0 0 0 0 0 5.7688 -0.2775 1.1784 C 0 0 0 0 0 0 5.1500 -1.5402 1.1106 C 0 0 0 0 0 0 5.5046 -2.5144 2.0702 C 0 0 0 0 0 0 6.4590 -2.2229 3.0739 C 0 0 0 0 0 0 7.0706 -0.9513 3.1316 C 0 0 0 0 0 0 -2.7751 1.1430 4.4499 H 0 0 0 0 0 0 -2.8701 2.8336 3.8992 H 0 0 0 0 0 0 -4.2494 1.7575 3.7122 H 0 0 0 0 0 0 -0.6390 2.0697 4.0887 H 0 0 0 0 0 0 1.7357 2.0275 3.4738 H 0 0 0 0 0 0 3.5280 1.6141 1.7376 H 0 0 0 0 0 0 -1.7102 0.7677 0.1083 H 0 0 0 0 0 0 4.9752 -0.1879 -3.3658 H 0 0 0 0 0 0 7.8608 0.8167 -3.4026 H 0 0 0 0 0 0 7.1237 -0.0721 -2.0938 H 0 0 0 0 0 0 6.8054 -2.0530 -3.5295 H 0 0 0 0 0 0 8.4838 -1.5713 -3.5529 H 0 0 0 0 0 0 7.6431 -2.1050 -5.8530 H 0 0 0 0 0 0 8.1944 -0.4523 -5.7352 H 0 0 0 0 0 0 5.2840 -1.3921 -5.6297 H 0 0 0 0 0 0 6.0385 -0.5177 -6.9400 H 0 0 0 0 0 0 4.6834 1.0047 -5.4935 H 0 0 0 0 0 0 6.3706 1.4602 -5.5112 H 0 0 0 0 0 0 7.0818 2.2288 0.0156 H 0 0 0 0 0 0 5.7840 2.7643 1.0841 H 0 0 0 0 0 0 6.9920 1.9889 2.9337 H 0 0 0 0 0 0 8.2843 1.4185 1.8512 H 0 0 0 0 0 0 4.4192 -1.7678 0.3495 H 0 0 0 0 0 0 5.0423 -3.4900 2.0371 H 0 0 0 0 0 0 6.7210 -2.9777 3.8016 H 0 0 0 0 0 0 7.7986 -0.7192 3.8950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 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 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 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 20 21 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 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 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 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00890284 > 15_S_28_17_8_16 > 44.6483 > 0.000150656 > 1 > 15_S_28_17_8_16 $$$$ ZINC00890284 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -3.4885 0.9857 0.6091 C 0 0 0 0 0 0 -2.4572 1.8535 0.1628 O 0 0 0 0 0 0 -1.1520 1.4300 0.2802 C 0 0 0 0 0 0 -0.7646 0.1766 0.8121 C 0 0 0 0 0 0 0.5976 -0.1689 0.8912 C 0 0 0 0 0 0 1.5792 0.7353 0.4388 C 0 0 0 0 0 0 2.9430 0.4009 0.5074 C 0 0 0 0 0 0 3.9066 1.3157 0.0381 C 0 0 0 0 0 0 3.4480 2.5622 -0.4628 C 0 0 0 0 0 0 4.2991 3.5339 -0.8964 O 0 0 0 0 0 0 2.1413 2.8724 -0.5271 N 0 0 0 0 0 0 5.2199 3.2998 -0.9428 H 0 0 0 0 0 0 1.2143 1.9957 -0.0941 C 0 0 0 0 0 0 -0.1541 2.3172 -0.1636 C 0 0 0 0 0 0 5.3780 0.8993 0.0939 C 0 0 1 0 0 0 5.3744 -0.1897 0.1231 H 0 0 0 0 0 0 6.1228 1.2604 -1.1659 C 0 0 0 0 0 0 6.9205 2.3137 -1.3051 N 0 0 0 0 0 0 7.3079 2.2629 -2.6281 N 0 0 0 0 0 0 6.7545 1.2595 -3.2440 N 0 0 0 0 0 0 5.9977 0.6018 -2.3291 N 0 0 0 0 0 0 5.1670 -0.5357 -2.7132 C 0 0 0 0 0 0 5.9354 -1.5638 -3.5721 C 0 0 0 0 0 0 5.0388 -2.7566 -3.9456 C 0 0 0 0 0 0 3.7610 -2.2881 -4.6615 C 0 0 0 0 0 0 2.9933 -1.2543 -3.8212 C 0 0 0 0 0 0 3.8923 -0.0654 -3.4433 C 0 0 0 0 0 0 6.0535 1.2592 1.3430 N 0 0 0 0 0 0 5.6242 2.4059 2.1526 C 0 0 0 0 0 0 6.7146 2.6183 3.2217 C 0 0 0 0 0 0 7.7292 1.5908 2.8186 C 0 0 0 0 0 0 7.2784 0.8561 1.7277 C 0 0 0 0 0 0 8.0796 -0.1581 1.1670 C 0 0 0 0 0 0 9.3460 -0.4105 1.7400 C 0 0 0 0 0 0 9.7960 0.3399 2.8520 C 0 0 0 0 0 0 8.9851 1.3553 3.4040 C 0 0 0 0 0 0 -3.4905 0.0489 0.0503 H 0 0 0 0 0 0 -3.3961 0.7723 1.6748 H 0 0 0 0 0 0 -4.4546 1.4651 0.4517 H 0 0 0 0 0 0 -1.4950 -0.5359 1.1664 H 0 0 0 0 0 0 0.8800 -1.1275 1.3002 H 0 0 0 0 0 0 3.2491 -0.5503 0.9163 H 0 0 0 0 0 0 -0.4379 3.2756 -0.5690 H 0 0 0 0 0 0 4.8588 -1.0455 -1.8017 H 0 0 0 0 0 0 6.3003 -1.0927 -4.4864 H 0 0 0 0 0 0 6.8178 -1.9157 -3.0363 H 0 0 0 0 0 0 4.7728 -3.3147 -3.0469 H 0 0 0 0 0 0 5.5891 -3.4481 -4.5850 H 0 0 0 0 0 0 3.1192 -3.1434 -4.8775 H 0 0 0 0 0 0 4.0227 -1.8512 -5.6267 H 0 0 0 0 0 0 2.6087 -1.7271 -2.9165 H 0 0 0 0 0 0 2.1229 -0.8986 -4.3744 H 0 0 0 0 0 0 3.3325 0.6328 -2.8196 H 0 0 0 0 0 0 4.1658 0.4863 -4.3444 H 0 0 0 0 0 0 5.5357 3.2932 1.5244 H 0 0 0 0 0 0 4.6524 2.2193 2.6115 H 0 0 0 0 0 0 6.3451 2.4154 4.2271 H 0 0 0 0 0 0 7.1356 3.6235 3.1855 H 0 0 0 0 0 0 7.7499 -0.7333 0.3160 H 0 0 0 0 0 0 9.9784 -1.1801 1.3226 H 0 0 0 0 0 0 10.7686 0.1390 3.2782 H 0 0 0 0 0 0 9.3228 1.9381 4.2483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 42 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 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 20 21 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 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 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 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00890284 > 15_S_28_17_8_16 > 11.3998 > 8.25519e-05 > 1 > 15_S_28_17_8_16 $$$$ ZINC00911882 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 7.9983 -2.1763 4.3498 C 0 0 0 0 0 0 7.3435 -0.8224 4.0101 C 0 0 0 0 0 0 6.2955 -0.7906 2.8449 C 0 0 0 0 0 0 5.0949 -1.6845 3.2231 C 0 0 0 0 0 0 6.9758 -1.3375 1.5712 C 0 0 0 0 0 0 5.7941 0.5954 2.6384 N 0 0 0 0 0 0 5.0792 1.2158 1.6647 C 0 0 0 0 0 0 4.7667 2.4542 2.0410 N 0 0 0 0 0 0 5.3149 2.5905 3.2883 N 0 0 0 0 0 0 5.8972 1.4952 3.6584 N 0 0 0 0 0 0 4.6102 0.6021 0.3591 C 0 0 1 0 0 0 4.3729 -0.4230 0.6317 H 0 0 0 0 0 0 3.2656 1.1617 -0.1288 C 0 0 0 0 0 0 2.1291 0.4497 0.0625 C 0 0 0 0 0 0 0.8133 0.9331 -0.3552 C 0 0 0 0 0 0 -0.3697 0.1931 -0.1672 C 0 0 0 0 0 0 -1.6124 0.7106 -0.5873 C 0 0 0 0 0 0 -1.6526 1.9885 -1.2029 C 0 0 0 0 0 0 -0.4688 2.7293 -1.3925 C 0 0 0 0 0 0 0.7623 2.1960 -0.9671 C 0 0 0 0 0 0 1.9690 2.9104 -1.1449 N 0 0 0 0 0 0 1.9328 3.8175 -1.5800 H 0 0 0 0 0 0 3.1976 2.4860 -0.7879 C 0 0 0 0 0 0 4.1549 3.2097 -1.0435 O 0 0 0 0 0 0 -2.7191 -0.0793 -0.3649 O 0 0 0 0 0 0 -3.9920 0.4166 -0.7535 C 0 0 0 0 0 0 -5.0470 -0.6296 -0.3902 C 0 0 0 0 0 0 5.5985 0.4390 -0.7207 N 0 0 0 0 0 0 5.3956 -0.6187 -1.7147 C 0 0 0 0 0 0 6.6867 -0.6769 -2.5508 C 0 0 0 0 0 0 7.4104 0.5387 -2.0565 C 0 0 0 0 0 0 6.7158 1.1398 -1.0092 C 0 0 0 0 0 0 7.2137 2.3198 -0.4208 C 0 0 0 0 0 0 8.4290 2.8584 -0.8970 C 0 0 0 0 0 0 9.1331 2.2297 -1.9498 C 0 0 0 0 0 0 8.6221 1.0573 -2.5456 C 0 0 0 0 0 0 8.6227 -2.0742 5.2379 H 0 0 0 0 0 0 7.2623 -2.9490 4.5680 H 0 0 0 0 0 0 8.6506 -2.5352 3.5549 H 0 0 0 0 0 0 8.1389 -0.1063 3.7951 H 0 0 0 0 0 0 6.8748 -0.4714 4.9311 H 0 0 0 0 0 0 4.3051 -1.6487 2.4746 H 0 0 0 0 0 0 5.3817 -2.7302 3.3276 H 0 0 0 0 0 0 4.6547 -1.3665 4.1694 H 0 0 0 0 0 0 7.7174 -0.6382 1.1821 H 0 0 0 0 0 0 7.4777 -2.2877 1.7389 H 0 0 0 0 0 0 6.2609 -1.5495 0.7845 H 0 0 0 0 0 0 2.1626 -0.5116 0.5515 H 0 0 0 0 0 0 -0.3345 -0.7781 0.3038 H 0 0 0 0 0 0 -2.5807 2.4241 -1.5394 H 0 0 0 0 0 0 -0.5158 3.7008 -1.8624 H 0 0 0 0 0 0 -4.2107 1.3525 -0.2368 H 0 0 0 0 0 0 -4.0163 0.6037 -1.8282 H 0 0 0 0 0 0 -4.8543 -1.5720 -0.9031 H 0 0 0 0 0 0 -5.0478 -0.8260 0.6822 H 0 0 0 0 0 0 -6.0449 -0.2924 -0.6705 H 0 0 0 0 0 0 5.1698 -1.5828 -1.2585 H 0 0 0 0 0 0 4.5511 -0.3431 -2.3482 H 0 0 0 0 0 0 7.2711 -1.5711 -2.3334 H 0 0 0 0 0 0 6.4912 -0.6208 -3.6219 H 0 0 0 0 0 0 6.6828 2.8368 0.3619 H 0 0 0 0 0 0 8.8150 3.7655 -0.4561 H 0 0 0 0 0 0 10.0596 2.6560 -2.3062 H 0 0 0 0 0 0 9.1454 0.5759 -3.3582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00911882 > 11_R_28_7_13_12 > 55.1738 > 7.14907e-05 > 1 > 11_R_28_7_13_12 $$$$ ZINC00911882 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 5.8964 -0.9184 5.6201 C 0 0 0 0 0 0 6.2862 0.1756 4.6057 C 0 0 0 0 0 0 5.8512 -0.0221 3.1132 C 0 0 0 0 0 0 4.3138 -0.1772 3.0719 C 0 0 0 0 0 0 6.5259 -1.2975 2.5635 C 0 0 0 0 0 0 6.2737 1.1442 2.2917 N 0 0 0 0 0 0 6.0211 1.5496 1.0238 C 0 0 0 0 0 0 6.6620 2.6835 0.7516 N 0 0 0 0 0 0 7.3680 2.9561 1.8947 N 0 0 0 0 0 0 7.1588 2.0494 2.7980 N 0 0 0 0 0 0 5.1228 0.8704 0.0155 C 0 0 1 0 0 0 5.1451 -0.1873 0.2640 H 0 0 0 0 0 0 3.6430 1.2732 0.1065 C 0 0 0 0 0 0 2.6924 0.3053 -0.2790 C 0 0 0 0 0 0 1.3216 0.6027 -0.1962 C 0 0 0 0 0 0 0.3565 -0.3557 -0.5654 C 0 0 0 0 0 0 -1.0167 -0.0601 -0.4777 C 0 0 0 0 0 0 -1.4119 1.2178 -0.0129 C 0 0 0 0 0 0 -0.4406 2.1703 0.3518 C 0 0 0 0 0 0 0.9334 1.8816 0.2659 C 0 0 0 0 0 0 1.8405 2.8108 0.6156 N 0 0 0 0 0 0 4.9041 3.4384 0.7255 H 0 0 0 0 0 0 3.1555 2.5387 0.5334 C 0 0 0 0 0 0 3.9723 3.5750 0.8683 O 0 0 0 0 0 0 -1.8884 -1.0549 -0.8570 O 0 0 0 0 0 0 -3.2827 -0.7919 -0.7918 C 0 0 0 0 0 0 -4.0289 -2.0395 -1.2669 C 0 0 0 0 0 0 5.6290 0.9028 -1.3625 N 0 0 0 0 0 0 5.0728 1.8432 -2.3445 C 0 0 0 0 0 0 6.0302 1.8406 -3.5515 C 0 0 0 0 0 0 7.1290 0.9530 -3.0527 C 0 0 0 0 0 0 6.8293 0.4618 -1.7863 C 0 0 0 0 0 0 7.7418 -0.3744 -1.1139 C 0 0 0 0 0 0 8.9556 -0.7070 -1.7554 C 0 0 0 0 0 0 9.2481 -0.2077 -3.0462 C 0 0 0 0 0 0 8.3303 0.6349 -3.7095 C 0 0 0 0 0 0 6.3108 -0.6793 6.5999 H 0 0 0 0 0 0 4.8184 -0.9992 5.7530 H 0 0 0 0 0 0 6.2846 -1.8985 5.3467 H 0 0 0 0 0 0 7.3720 0.2764 4.6555 H 0 0 0 0 0 0 5.8864 1.1227 4.9732 H 0 0 0 0 0 0 3.9483 -0.4675 2.0926 H 0 0 0 0 0 0 3.9601 -0.9607 3.7392 H 0 0 0 0 0 0 3.8125 0.7487 3.3587 H 0 0 0 0 0 0 7.6129 -1.2070 2.5863 H 0 0 0 0 0 0 6.2585 -2.1813 3.1410 H 0 0 0 0 0 0 6.2358 -1.5145 1.5386 H 0 0 0 0 0 0 3.0187 -0.6601 -0.6366 H 0 0 0 0 0 0 0.6581 -1.3297 -0.9203 H 0 0 0 0 0 0 -2.4518 1.4932 0.0723 H 0 0 0 0 0 0 -0.7402 3.1452 0.7037 H 0 0 0 0 0 0 -3.5788 -0.5551 0.2314 H 0 0 0 0 0 0 -3.5415 0.0550 -1.4293 H 0 0 0 0 0 0 -3.7554 -2.2901 -2.2920 H 0 0 0 0 0 0 -3.7927 -2.8979 -0.6378 H 0 0 0 0 0 0 -5.1075 -1.8860 -1.2349 H 0 0 0 0 0 0 4.0655 1.5505 -2.6432 H 0 0 0 0 0 0 5.0173 2.8415 -1.9075 H 0 0 0 0 0 0 5.5666 1.4097 -4.4391 H 0 0 0 0 0 0 6.4026 2.8387 -3.7837 H 0 0 0 0 0 0 7.5378 -0.7557 -0.1280 H 0 0 0 0 0 0 9.6691 -1.3439 -1.2537 H 0 0 0 0 0 0 10.1820 -0.4662 -3.5244 H 0 0 0 0 0 0 8.5482 1.0296 -4.6910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 48 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 49 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 M END > ZINC00911882 > 11_R_28_7_13_12 > 6.89903 > 5.87483e-05 > 1 > 11_R_28_7_13_12 $$$$ ZINC00913177 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 2.4316 1.8841 -2.7638 C 0 0 0 0 0 0 1.2922 2.0885 -1.7455 C 0 0 0 0 0 0 1.3964 1.3305 -0.3780 C 0 0 0 0 0 0 1.3904 -0.1894 -0.6571 C 0 0 0 0 0 0 2.7209 1.7540 0.3019 C 0 0 0 0 0 0 0.2338 1.6610 0.4895 N 0 0 0 0 0 0 -0.0758 1.4114 1.7852 C 0 0 0 0 0 0 -1.2869 1.8774 2.0748 N 0 0 0 0 0 0 -1.7406 2.4119 0.8960 N 0 0 0 0 0 0 -0.8612 2.2720 -0.0460 N 0 0 0 0 0 0 0.8025 0.6902 2.7821 C 0 0 2 0 0 0 1.4569 0.0617 2.1886 H 0 0 0 0 0 0 0.0249 -0.3173 3.6442 C 0 0 0 0 0 0 0.0331 -1.6292 3.3065 C 0 0 0 0 0 0 -0.6877 -2.6505 4.0650 C 0 0 0 0 0 0 -0.6673 -4.0182 3.7076 C 0 0 0 0 0 0 -1.3989 -4.9087 4.5107 C 0 0 0 0 0 0 -2.1151 -4.4779 5.6101 C 0 0 0 0 0 0 -2.1513 -3.1248 5.9863 C 0 0 0 0 0 0 -1.4212 -2.2102 5.1919 C 0 0 0 0 0 0 -1.4054 -0.8316 5.5059 N 0 0 0 0 0 0 -1.9284 -0.5150 6.3061 H 0 0 0 0 0 0 -0.7403 0.1278 4.8321 C 0 0 0 0 0 0 -0.8101 1.2779 5.2544 O 0 0 0 0 0 0 -2.7229 -5.5382 6.1998 O 0 0 0 0 0 0 -2.3698 -6.6604 5.4321 C 0 0 0 0 0 0 -1.5358 -6.2521 4.3777 O 0 0 0 0 0 0 1.7375 1.5455 3.5246 N 0 0 0 0 0 0 1.4635 2.9709 3.7456 C 0 0 0 0 0 0 2.4899 3.4493 4.7919 C 0 0 0 0 0 0 3.2868 2.1992 5.0241 C 0 0 0 0 0 0 2.7839 1.1481 4.2666 C 0 0 0 0 0 0 3.3636 -0.1328 4.3402 C 0 0 0 0 0 0 4.4702 -0.3221 5.1978 C 0 0 0 0 0 0 4.9794 0.7533 5.9642 C 0 0 0 0 0 0 4.3861 2.0323 5.8840 C 0 0 0 0 0 0 3.3818 2.2827 -2.4110 H 0 0 0 0 0 0 2.5728 0.8358 -3.0232 H 0 0 0 0 0 0 2.2003 2.4100 -3.6906 H 0 0 0 0 0 0 0.3678 1.8014 -2.2501 H 0 0 0 0 0 0 1.2019 3.1598 -1.5562 H 0 0 0 0 0 0 1.3962 -0.7865 0.2516 H 0 0 0 0 0 0 0.5019 -0.4770 -1.2209 H 0 0 0 0 0 0 2.2604 -0.4993 -1.2347 H 0 0 0 0 0 0 3.5839 1.5874 -0.3397 H 0 0 0 0 0 0 2.7075 2.8124 0.5649 H 0 0 0 0 0 0 2.9421 1.1956 1.2057 H 0 0 0 0 0 0 0.5813 -1.9645 2.4397 H 0 0 0 0 0 0 -0.1150 -4.3749 2.8514 H 0 0 0 0 0 0 -2.7180 -2.8095 6.8496 H 0 0 0 0 0 0 -1.8429 -7.3816 6.0582 H 0 0 0 0 0 0 -3.2701 -7.1249 5.0278 H 0 0 0 0 0 0 1.5788 3.5235 2.8125 H 0 0 0 0 0 0 0.4435 3.1297 4.0984 H 0 0 0 0 0 0 3.1200 4.2540 4.4131 H 0 0 0 0 0 0 2.0049 3.7702 5.7142 H 0 0 0 0 0 0 2.9792 -0.9573 3.7603 H 0 0 0 0 0 0 4.9302 -1.2965 5.2707 H 0 0 0 0 0 0 5.8247 0.5948 6.6185 H 0 0 0 0 0 0 4.7623 2.8577 6.4702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 50 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 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00913177 > 11_S_28_7_13_12 > 66.5326 > 8.40189e-05 > 1 > 11_S_28_7_13_12 $$$$ ZINC00913177 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 2.1752 1.6874 -2.8900 C 0 0 0 0 0 0 1.1358 2.0411 -1.8080 C 0 0 0 0 0 0 1.2889 1.3514 -0.4100 C 0 0 0 0 0 0 1.1616 -0.1769 -0.6096 C 0 0 0 0 0 0 2.6811 1.7269 0.1542 C 0 0 0 0 0 0 0.2244 1.8099 0.5201 N 0 0 0 0 0 0 -0.0268 1.5962 1.8334 C 0 0 0 0 0 0 -1.1312 2.2355 2.2113 N 0 0 0 0 0 0 -1.5829 2.8416 1.0668 N 0 0 0 0 0 0 -0.7980 2.5889 0.0657 N 0 0 0 0 0 0 0.8225 0.7788 2.7822 C 0 0 2 0 0 0 1.4733 0.1698 2.1663 H 0 0 0 0 0 0 -0.0006 -0.2423 3.5828 C 0 0 0 0 0 0 0.1597 -1.6140 3.2973 C 0 0 0 0 0 0 -0.5585 -2.5693 4.0377 C 0 0 0 0 0 0 -0.3925 -3.9481 3.7648 C 0 0 0 0 0 0 -1.1306 -4.8546 4.5383 C 0 0 0 0 0 0 -1.9883 -4.4291 5.5292 C 0 0 0 0 0 0 -2.1661 -3.0683 5.8133 C 0 0 0 0 0 0 -1.4435 -2.1154 5.0607 C 0 0 0 0 0 0 -1.6050 -0.8041 5.3152 N 0 0 0 0 0 0 -1.2238 1.9298 4.1211 H 0 0 0 0 0 0 -0.9174 0.1093 4.6056 C 0 0 0 0 0 0 -1.1705 1.4080 4.9138 O 0 0 0 0 0 0 -2.5716 -5.5035 6.1179 O 0 0 0 0 0 0 -2.0508 -6.6307 5.4612 C 0 0 0 0 0 0 -1.1463 -6.2082 4.4719 O 0 0 0 0 0 0 1.7628 1.5607 3.5938 N 0 0 0 0 0 0 1.6024 3.0069 3.7997 C 0 0 0 0 0 0 2.6686 3.4234 4.8316 C 0 0 0 0 0 0 3.3425 2.1136 5.1083 C 0 0 0 0 0 0 2.7605 1.0921 4.3654 C 0 0 0 0 0 0 3.2391 -0.2283 4.4718 C 0 0 0 0 0 0 4.3138 -0.4897 5.3506 C 0 0 0 0 0 0 4.8977 0.5555 6.1044 C 0 0 0 0 0 0 4.4129 1.8761 5.9878 C 0 0 0 0 0 0 3.1833 1.9943 -2.6141 H 0 0 0 0 0 0 2.1902 0.6225 -3.1184 H 0 0 0 0 0 0 1.9356 2.2049 -3.8194 H 0 0 0 0 0 0 0.1529 1.8084 -2.2222 H 0 0 0 0 0 0 1.1499 3.1251 -1.6793 H 0 0 0 0 0 0 1.1849 -0.7391 0.3195 H 0 0 0 0 0 0 0.2216 -0.4254 -1.1045 H 0 0 0 0 0 0 1.9686 -0.5731 -1.2250 H 0 0 0 0 0 0 3.4871 1.3970 -0.4994 H 0 0 0 0 0 0 2.7762 2.8075 0.2692 H 0 0 0 0 0 0 2.9006 1.2847 1.1211 H 0 0 0 0 0 0 0.8402 -1.9381 2.5252 H 0 0 0 0 0 0 0.2733 -4.3062 2.9949 H 0 0 0 0 0 0 -2.8403 -2.7458 6.5900 H 0 0 0 0 0 0 -1.5359 -7.2676 6.1815 H 0 0 0 0 0 0 -2.8638 -7.1923 4.9994 H 0 0 0 0 0 0 1.7418 3.5453 2.8613 H 0 0 0 0 0 0 0.6048 3.2383 4.1740 H 0 0 0 0 0 0 3.3753 4.1465 4.4241 H 0 0 0 0 0 0 2.2206 3.8259 5.7406 H 0 0 0 0 0 0 2.8028 -1.0331 3.9033 H 0 0 0 0 0 0 4.6909 -1.4968 5.4502 H 0 0 0 0 0 0 5.7172 0.3419 6.7757 H 0 0 0 0 0 0 4.8496 2.6804 6.5614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 48 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 49 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC00913177 > 11_S_28_7_13_12 > 19.6397 > 7.9581e-05 > 1 > 11_S_28_7_13_12 $$$$ ZINC00913437 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -1.1657 -4.1300 -2.6280 C 0 0 0 0 0 0 -1.0672 -2.6248 -2.9467 C 0 0 0 0 0 0 -0.2559 -1.7242 -1.9537 C 0 0 0 0 0 0 1.2118 -2.2079 -1.9392 C 0 0 0 0 0 0 -0.8913 -1.8704 -0.5499 C 0 0 0 0 0 0 -0.2860 -0.3042 -2.3965 N 0 0 0 0 0 0 0.1076 0.8656 -1.8365 C 0 0 0 0 0 0 -0.0845 1.8757 -2.6795 N 0 0 0 0 0 0 -0.5949 1.2884 -3.8090 N 0 0 0 0 0 0 -0.6988 0.0051 -3.6586 N 0 0 0 0 0 0 0.7024 1.0305 -0.4566 C 0 0 1 0 0 0 1.1442 0.0700 -0.2160 H 0 0 0 0 0 0 1.9023 1.9909 -0.4342 C 0 0 0 0 0 0 3.1598 1.4879 -0.4692 C 0 0 0 0 0 0 4.3529 2.3333 -0.4613 C 0 0 0 0 0 0 5.6602 1.8111 -0.4963 C 0 0 0 0 0 0 6.7661 2.6839 -0.4943 C 0 0 0 0 0 0 6.5596 4.0887 -0.4316 C 0 0 0 0 0 0 5.2487 4.6045 -0.4080 C 0 0 0 0 0 0 4.1496 3.7233 -0.4212 C 0 0 0 0 0 0 2.8222 4.2102 -0.3896 N 0 0 0 0 0 0 2.6758 5.2061 -0.3637 H 0 0 0 0 0 0 1.7035 3.4582 -0.3842 C 0 0 0 0 0 0 0.6229 4.0374 -0.3283 O 0 0 0 0 0 0 7.6193 4.9663 -0.4020 O 0 0 0 0 0 0 8.8704 4.3691 -0.0791 C 0 0 0 0 0 0 9.0505 3.0806 -0.8965 C 0 0 0 0 0 0 8.0330 2.1492 -0.5452 O 0 0 0 0 0 0 -0.2717 1.2346 0.6235 N 0 0 0 0 0 0 -1.5937 1.8184 0.3642 C 0 0 0 0 0 0 -2.1972 2.1468 1.7445 C 0 0 0 0 0 0 -1.1210 1.6550 2.6675 C 0 0 0 0 0 0 -0.0442 1.1556 1.9446 C 0 0 0 0 0 0 1.0952 0.6568 2.6044 C 0 0 0 0 0 0 1.1149 0.6719 4.0170 C 0 0 0 0 0 0 0.0137 1.1790 4.7471 C 0 0 0 0 0 0 -1.1215 1.6800 4.0729 C 0 0 0 0 0 0 -1.7230 -4.3263 -1.7130 H 0 0 0 0 0 0 -1.6951 -4.6456 -3.4297 H 0 0 0 0 0 0 -0.1871 -4.6006 -2.5431 H 0 0 0 0 0 0 -2.0832 -2.2355 -3.0362 H 0 0 0 0 0 0 -0.6342 -2.5451 -3.9455 H 0 0 0 0 0 0 1.8552 -1.5892 -1.3183 H 0 0 0 0 0 0 1.3003 -3.2243 -1.5574 H 0 0 0 0 0 0 1.6342 -2.1965 -2.9450 H 0 0 0 0 0 0 -1.9053 -1.4689 -0.5331 H 0 0 0 0 0 0 -0.9455 -2.9089 -0.2294 H 0 0 0 0 0 0 -0.3298 -1.3726 0.2341 H 0 0 0 0 0 0 3.3193 0.4215 -0.5119 H 0 0 0 0 0 0 5.8245 0.7447 -0.5350 H 0 0 0 0 0 0 5.1002 5.6735 -0.3715 H 0 0 0 0 0 0 9.6681 5.0771 -0.3045 H 0 0 0 0 0 0 8.9163 4.1598 0.9906 H 0 0 0 0 0 0 9.0083 3.2904 -1.9663 H 0 0 0 0 0 0 10.0238 2.6339 -0.6928 H 0 0 0 0 0 0 -1.5183 2.7153 -0.2521 H 0 0 0 0 0 0 -2.2205 1.1036 -0.1699 H 0 0 0 0 0 0 -3.1365 1.6221 1.9189 H 0 0 0 0 0 0 -2.3499 3.2188 1.8723 H 0 0 0 0 0 0 1.9388 0.2708 2.0540 H 0 0 0 0 0 0 1.9790 0.2952 4.5440 H 0 0 0 0 0 0 0.0424 1.1875 5.8273 H 0 0 0 0 0 0 -1.9639 2.0761 4.6204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 51 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 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00913437 > 11_R_29_7_13_12 > 61.6024 > 8.83312e-05 > 1 > 11_R_29_7_13_12 $$$$ ZINC00913437 3D Structure written by MMmdl. 63 68 0 0 1 0 999 V2000 -0.9064 -4.1073 -2.8967 C 0 0 0 0 0 0 -0.9822 -2.5822 -3.1080 C 0 0 0 0 0 0 -0.2500 -1.6739 -2.0631 C 0 0 0 0 0 0 1.2581 -2.0146 -2.1013 C 0 0 0 0 0 0 -0.8551 -1.9715 -0.6692 C 0 0 0 0 0 0 -0.4321 -0.2377 -2.3978 N 0 0 0 0 0 0 -0.0884 0.9175 -1.7810 C 0 0 0 0 0 0 -0.4770 1.9686 -2.4992 N 0 0 0 0 0 0 -1.0597 1.4225 -3.6143 N 0 0 0 0 0 0 -1.0297 0.1266 -3.5678 N 0 0 0 0 0 0 0.6099 1.0419 -0.4443 C 0 0 1 0 0 0 1.0339 0.0696 -0.2234 H 0 0 0 0 0 0 1.8238 1.9777 -0.5013 C 0 0 0 0 0 0 3.1173 1.4208 -0.3958 C 0 0 0 0 0 0 4.2445 2.2635 -0.4187 C 0 0 0 0 0 0 5.5406 1.7218 -0.3071 C 0 0 0 0 0 0 6.6644 2.5665 -0.3328 C 0 0 0 0 0 0 6.4850 3.9687 -0.4460 C 0 0 0 0 0 0 5.1857 4.4976 -0.5682 C 0 0 0 0 0 0 4.0499 3.6610 -0.5551 C 0 0 0 0 0 0 2.8132 4.1891 -0.6703 N 0 0 0 0 0 0 -0.0187 3.4824 -1.3915 H 0 0 0 0 0 0 1.7298 3.3860 -0.6515 C 0 0 0 0 0 0 0.5288 4.0003 -0.8130 O 0 0 0 0 0 0 7.5601 4.8285 -0.4482 O 0 0 0 0 0 0 8.7724 4.2565 0.0291 C 0 0 0 0 0 0 8.9788 2.8792 -0.6203 C 0 0 0 0 0 0 7.9190 2.0088 -0.2378 O 0 0 0 0 0 0 -0.2830 1.2870 0.6946 N 0 0 0 0 0 0 -1.6611 1.7665 0.5201 C 0 0 0 0 0 0 -2.2133 2.0363 1.9333 C 0 0 0 0 0 0 -1.0377 1.6688 2.7873 C 0 0 0 0 0 0 0.0332 1.2555 2.0021 C 0 0 0 0 0 0 1.2460 0.8627 2.6010 C 0 0 0 0 0 0 1.3500 0.9041 4.0091 C 0 0 0 0 0 0 0.2560 1.3282 4.7995 C 0 0 0 0 0 0 -0.9565 1.7166 4.1898 C 0 0 0 0 0 0 -1.3846 -4.4226 -1.9702 H 0 0 0 0 0 0 -1.4256 -4.6214 -3.7060 H 0 0 0 0 0 0 0.1186 -4.4755 -2.8973 H 0 0 0 0 0 0 -2.0380 -2.3074 -3.1484 H 0 0 0 0 0 0 -0.5884 -2.3784 -4.1056 H 0 0 0 0 0 0 1.8621 -1.3828 -1.4564 H 0 0 0 0 0 0 1.4494 -3.0401 -1.7874 H 0 0 0 0 0 0 1.6545 -1.9030 -3.1116 H 0 0 0 0 0 0 -1.9250 -1.7596 -0.6560 H 0 0 0 0 0 0 -0.7263 -3.0147 -0.3847 H 0 0 0 0 0 0 -0.4089 -1.3989 0.1383 H 0 0 0 0 0 0 3.2506 0.3556 -0.2849 H 0 0 0 0 0 0 5.6849 0.6566 -0.2094 H 0 0 0 0 0 0 5.0577 5.5656 -0.6651 H 0 0 0 0 0 0 9.5988 4.9223 -0.2196 H 0 0 0 0 0 0 8.7400 4.1726 1.1163 H 0 0 0 0 0 0 9.0143 2.9647 -1.7073 H 0 0 0 0 0 0 9.9257 2.4454 -0.2988 H 0 0 0 0 0 0 -1.6812 2.6808 -0.0737 H 0 0 0 0 0 0 -2.2657 1.0184 0.0053 H 0 0 0 0 0 0 -3.0740 1.4088 2.1654 H 0 0 0 0 0 0 -2.4794 3.0843 2.0739 H 0 0 0 0 0 0 2.0871 0.5391 2.0098 H 0 0 0 0 0 0 2.2742 0.6128 4.4860 H 0 0 0 0 0 0 0.3495 1.3585 5.8757 H 0 0 0 0 0 0 -1.7964 2.0450 4.7841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 49 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 50 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 63 1 0 0 0 M END > ZINC00913437 > 11_R_29_7_13_12 > 39.2066 > 7.16384e-05 > 1 > 11_R_29_7_13_12 $$$$ ZINC00913494 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.7132 5.2898 5.6137 C 0 0 0 0 0 0 5.1589 5.1038 4.1747 C 0 0 0 0 0 0 6.4456 5.5266 3.7772 C 0 0 0 0 0 0 6.8720 5.3566 2.4445 C 0 0 0 0 0 0 6.0157 4.7617 1.4974 C 0 0 0 0 0 0 4.7310 4.3387 1.8885 C 0 0 0 0 0 0 4.3039 4.5085 3.2195 C 0 0 0 0 0 0 3.0004 4.0755 3.5668 N 0 0 0 0 0 0 2.6935 4.2120 4.5145 H 0 0 0 0 0 0 2.1050 3.5205 2.7276 C 0 0 0 0 0 0 0.9723 3.2766 3.1372 O 0 0 0 0 0 0 2.5642 3.2904 1.3459 C 0 0 0 0 0 0 3.7918 3.7075 0.9609 C 0 0 0 0 0 0 1.5998 2.6423 0.3594 C 0 0 0 0 0 0 1.3660 1.1823 0.4637 N 0 0 1 0 0 0 -0.0061 0.7026 0.1771 C 0 0 0 0 0 0 -0.9431 0.9887 1.3666 C 0 0 0 0 0 0 -2.3473 0.4184 1.1056 C 0 0 0 0 0 0 -2.9350 0.9486 -0.2140 C 0 0 0 0 0 0 -1.9898 0.6804 -1.3984 C 0 0 0 0 0 0 -0.5948 1.2695 -1.1369 C 0 0 0 0 0 0 2.6872 0.0731 0.2179 S 0 0 0 0 0 0 3.9094 0.6756 0.7689 O 0 0 0 0 0 0 2.2472 -1.2554 0.6687 O 0 0 0 0 0 0 2.8409 0.0360 -1.5668 C 0 0 0 0 0 0 3.7675 0.8809 -2.2060 C 0 0 0 0 0 0 3.8748 0.8590 -3.6101 C 0 0 0 0 0 0 3.0557 -0.0037 -4.3679 C 0 0 0 0 0 0 2.1252 -0.8599 -3.7282 C 0 0 0 0 0 0 2.0305 -0.8360 -2.3178 C 0 0 0 0 0 0 1.2273 -1.7687 -4.4936 C 0 0 0 0 0 0 0.3178 -2.4125 -3.9752 O 0 0 0 0 0 0 1.4572 -1.8977 -5.9951 C 0 0 0 0 0 0 4.4716 4.3264 6.0638 H 0 0 0 0 0 0 5.4948 5.7540 6.2156 H 0 0 0 0 0 0 3.8303 5.9280 5.6595 H 0 0 0 0 0 0 7.1153 5.9820 4.4925 H 0 0 0 0 0 0 7.8598 5.6797 2.1494 H 0 0 0 0 0 0 6.3487 4.6276 0.4789 H 0 0 0 0 0 0 4.1256 3.5509 -0.0524 H 0 0 0 0 0 0 1.9329 2.8589 -0.6554 H 0 0 0 0 0 0 0.6581 3.1778 0.4755 H 0 0 0 0 0 0 0.0321 -0.3823 0.0719 H 0 0 0 0 0 0 -0.5301 0.5509 2.2768 H 0 0 0 0 0 0 -1.0178 2.0600 1.5535 H 0 0 0 0 0 0 -3.0078 0.6684 1.9365 H 0 0 0 0 0 0 -2.2955 -0.6708 1.0719 H 0 0 0 0 0 0 -3.1173 2.0206 -0.1263 H 0 0 0 0 0 0 -3.9053 0.4864 -0.4000 H 0 0 0 0 0 0 -2.4081 1.1042 -2.3119 H 0 0 0 0 0 0 -1.9076 -0.3945 -1.5681 H 0 0 0 0 0 0 -0.6848 2.3544 -1.0953 H 0 0 0 0 0 0 0.0574 1.0478 -1.9803 H 0 0 0 0 0 0 4.3897 1.5356 -1.6133 H 0 0 0 0 0 0 4.5853 1.5053 -4.1057 H 0 0 0 0 0 0 3.1551 0.0078 -5.4438 H 0 0 0 0 0 0 1.3306 -1.4766 -1.7982 H 0 0 0 0 0 0 2.4885 -2.1838 -6.1990 H 0 0 0 0 0 0 0.8010 -2.6634 -6.4087 H 0 0 0 0 0 0 1.2414 -0.9541 -6.4949 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 7 2 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 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC00913494 > 10.4252 > 9.95793e-05 > 1 > 15_S_22_16_14 $$$$ ZINC00913603 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 11.6002 -1.2648 -2.0874 C 0 0 0 0 0 0 10.4126 -0.9657 -2.9843 C 0 0 0 0 0 0 10.5815 -0.9280 -4.3852 C 0 0 0 0 0 0 9.4862 -0.6514 -5.2283 C 0 0 0 0 0 0 8.2123 -0.4098 -4.6782 C 0 0 0 0 0 0 8.0390 -0.4450 -3.2814 C 0 0 0 0 0 0 9.1318 -0.7227 -2.4387 C 0 0 0 0 0 0 8.9104 -0.7449 -1.0403 N 0 0 0 0 0 0 9.6973 -0.9179 -0.4379 H 0 0 0 0 0 0 7.7318 -0.5329 -0.4241 C 0 0 0 0 0 0 7.6923 -0.5454 0.8018 O 0 0 0 0 0 0 6.5704 -0.2925 -1.3024 C 0 0 0 0 0 0 6.7439 -0.2152 -2.6415 C 0 0 0 0 0 0 5.2133 -0.0042 -0.6635 C 0 0 0 0 0 0 4.3601 -1.0968 -0.1206 N 0 0 2 0 0 0 4.1879 -2.3729 -0.8640 C 0 0 0 0 0 0 5.3512 -3.3586 -0.6861 C 0 0 0 0 0 0 5.3483 -4.1822 -1.9732 C 0 0 0 0 0 0 4.9199 -3.1961 -3.0613 C 0 0 0 0 0 0 3.9387 -2.2315 -2.3803 C 0 0 0 0 0 0 3.0562 -0.6158 0.9232 S 0 0 0 0 0 0 3.4869 0.5729 1.6732 O 0 0 0 0 0 0 2.5748 -1.8147 1.6257 O 0 0 0 0 0 0 1.8044 -0.1107 -0.2517 C 0 0 0 0 0 0 0.8287 -1.0332 -0.6767 C 0 0 0 0 0 0 -0.1426 -0.6353 -1.6164 C 0 0 0 0 0 0 -0.1390 0.6791 -2.1244 C 0 0 0 0 0 0 0.8592 1.5995 -1.7041 C 0 0 0 0 0 0 1.8193 1.2034 -0.7546 C 0 0 0 0 0 0 0.9063 2.8815 -2.2021 O 0 0 0 0 0 0 0.1317 3.0878 -3.3786 C 0 0 0 0 0 0 -1.2541 2.4475 -3.2027 C 0 0 0 0 0 0 -1.1076 1.0421 -3.0309 O 0 0 0 0 0 0 11.4123 -2.1591 -1.4925 H 0 0 0 0 0 0 12.5062 -1.4341 -2.6698 H 0 0 0 0 0 0 11.7871 -0.4294 -1.4120 H 0 0 0 0 0 0 11.5525 -1.1111 -4.8227 H 0 0 0 0 0 0 9.6245 -0.6250 -6.2996 H 0 0 0 0 0 0 7.3758 -0.2004 -5.3288 H 0 0 0 0 0 0 5.9111 0.0154 -3.2869 H 0 0 0 0 0 0 4.6154 0.5687 -1.3711 H 0 0 0 0 0 0 5.4144 0.6983 0.1469 H 0 0 0 0 0 0 3.3147 -2.8878 -0.4609 H 0 0 0 0 0 0 6.3061 -2.8524 -0.5860 H 0 0 0 0 0 0 5.2300 -3.9778 0.2039 H 0 0 0 0 0 0 4.6126 -4.9837 -1.8921 H 0 0 0 0 0 0 6.3165 -4.6402 -2.1782 H 0 0 0 0 0 0 4.4797 -3.6968 -3.9242 H 0 0 0 0 0 0 5.7946 -2.6524 -3.4165 H 0 0 0 0 0 0 2.9140 -2.5325 -2.6033 H 0 0 0 0 0 0 4.0428 -1.2181 -2.7611 H 0 0 0 0 0 0 0.8309 -2.0370 -0.2770 H 0 0 0 0 0 0 -0.8990 -1.3343 -1.9420 H 0 0 0 0 0 0 2.5743 1.8971 -0.4151 H 0 0 0 0 0 0 0.0356 4.1593 -3.5544 H 0 0 0 0 0 0 0.6479 2.6636 -4.2411 H 0 0 0 0 0 0 -1.7732 2.8748 -2.3434 H 0 0 0 0 0 0 -1.8736 2.6337 -4.0801 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 7 2 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 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00913603 > 18.4151 > 5.38568e-05 > 1 > 15_R_21_16_14 $$$$ ZINC00913821 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.5864 5.8359 -6.2903 C 0 0 0 0 0 0 -1.4335 5.1028 -4.9734 C 0 0 0 0 0 0 -2.4981 5.0870 -4.0462 C 0 0 0 0 0 0 -2.3615 4.4073 -2.8193 C 0 0 0 0 0 0 -1.1566 3.7441 -2.5194 C 0 0 0 0 0 0 -0.9416 3.0197 -1.2675 C 0 0 0 0 0 0 0.2212 2.3850 -0.9895 C 0 0 0 0 0 0 1.3270 2.4080 -1.9621 C 0 0 0 0 0 0 2.4158 1.8674 -1.7815 O 0 0 0 0 0 0 1.1029 3.0808 -3.1080 N 0 0 0 0 0 0 1.8573 3.0913 -3.7738 H 0 0 0 0 0 0 -0.0942 3.7592 -3.4414 C 0 0 0 0 0 0 -0.2265 4.4378 -4.6694 C 0 0 0 0 0 0 0.4560 1.6256 0.3135 C 0 0 0 0 0 0 -0.5721 1.7174 1.3777 N 0 0 2 0 0 0 -0.3578 2.6225 2.5302 C 0 0 0 0 0 0 -0.2963 4.1048 2.1160 C 0 0 0 0 0 0 0.7646 4.7298 3.0203 C 0 0 0 0 0 0 1.7851 3.6116 3.2174 C 0 0 0 0 0 0 0.9457 2.3340 3.3075 C 0 0 0 0 0 0 -1.9941 0.7202 1.3043 S 0 0 0 0 0 0 -3.0759 1.5194 1.9005 O 0 0 0 0 0 0 -2.0951 0.2200 -0.0736 O 0 0 0 0 0 0 -1.6313 -0.6849 2.3867 C 0 0 0 0 0 0 -0.2837 -0.9910 2.6813 C 0 0 0 0 0 0 0.0356 -2.0161 3.5917 C 0 0 0 0 0 0 -0.9933 -2.7419 4.2179 C 0 0 0 0 0 0 -2.3387 -2.4565 3.9162 C 0 0 0 0 0 0 -2.6720 -1.4400 2.9885 C 0 0 0 0 0 0 -4.1007 -1.2196 2.6476 C 0 0 0 0 0 0 -4.5260 -1.0671 1.5039 O 0 0 0 0 0 0 -4.8876 -1.2544 3.7374 O 0 0 0 0 0 0 -6.2789 -1.0342 3.5867 C 0 0 0 0 0 0 -0.9909 5.3631 -7.0718 H 0 0 0 0 0 0 -2.6268 5.8371 -6.6168 H 0 0 0 0 0 0 -1.2582 6.8703 -6.1856 H 0 0 0 0 0 0 -3.4256 5.5938 -4.2714 H 0 0 0 0 0 0 -3.1801 4.3931 -2.1142 H 0 0 0 0 0 0 -1.7591 3.0000 -0.5625 H 0 0 0 0 0 0 0.5895 4.4499 -5.3771 H 0 0 0 0 0 0 0.5839 0.5752 0.0481 H 0 0 0 0 0 0 1.4203 1.9466 0.7056 H 0 0 0 0 0 0 -1.1879 2.5015 3.2286 H 0 0 0 0 0 0 0.0243 4.2202 1.0820 H 0 0 0 0 0 0 -1.2651 4.5977 2.2065 H 0 0 0 0 0 0 0.3202 5.0002 3.9793 H 0 0 0 0 0 0 1.2040 5.6304 2.5900 H 0 0 0 0 0 0 2.4127 3.7646 4.0960 H 0 0 0 0 0 0 2.4415 3.5598 2.3474 H 0 0 0 0 0 0 0.7006 2.1350 4.3518 H 0 0 0 0 0 0 1.5000 1.4672 2.9502 H 0 0 0 0 0 0 0.5131 -0.4407 2.2098 H 0 0 0 0 0 0 1.0693 -2.2417 3.8119 H 0 0 0 0 0 0 -0.7513 -3.5277 4.9199 H 0 0 0 0 0 0 -3.1189 -3.0386 4.3867 H 0 0 0 0 0 0 -6.4706 -0.0507 3.1549 H 0 0 0 0 0 0 -6.7246 -1.7907 2.9395 H 0 0 0 0 0 0 -6.7711 -1.0821 4.5578 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 2 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 38 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 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 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00913821 > 3.28535 > 6.48481e-05 > 1 > 15_R_21_16_14 $$$$ ZINC00913821 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.7810 6.1897 -6.1911 C 0 0 0 0 0 0 -0.5258 5.5126 -4.8602 C 0 0 0 0 0 0 -0.0336 6.2558 -3.7696 C 0 0 0 0 0 0 0.2035 5.6210 -2.5360 C 0 0 0 0 0 0 -0.0523 4.2411 -2.3952 C 0 0 0 0 0 0 0.1820 3.5940 -1.1691 C 0 0 0 0 0 0 -0.0925 2.2182 -1.0450 C 0 0 0 0 0 0 -0.5791 1.5438 -2.1906 C 0 0 0 0 0 0 -0.8372 0.2109 -2.1494 O 0 0 0 0 0 0 -0.7898 2.1571 -3.3684 N 0 0 0 0 0 0 -1.4016 -0.0059 -1.4060 H 0 0 0 0 0 0 -0.5455 3.4764 -3.4818 C 0 0 0 0 0 0 -0.7740 4.1332 -4.7076 C 0 0 0 0 0 0 0.2018 1.4932 0.2693 C 0 0 0 0 0 0 -0.8553 1.5879 1.3107 N 0 0 2 0 0 0 -0.7832 2.5941 2.4027 C 0 0 0 0 0 0 -1.2668 3.9830 1.9512 C 0 0 0 0 0 0 -0.1760 4.9774 2.3696 C 0 0 0 0 0 0 1.1010 4.1531 2.5464 C 0 0 0 0 0 0 0.6135 2.7871 3.0275 C 0 0 0 0 0 0 -2.0987 0.3744 1.3952 S 0 0 0 0 0 0 -3.2781 1.0335 1.9762 O 0 0 0 0 0 0 -2.1625 -0.2597 0.0704 O 0 0 0 0 0 0 -1.4829 -0.8496 2.5799 C 0 0 0 0 0 0 -0.1104 -0.8539 2.9189 C 0 0 0 0 0 0 0.3819 -1.7344 3.9008 C 0 0 0 0 0 0 -0.4969 -2.6146 4.5564 C 0 0 0 0 0 0 -1.8632 -2.6255 4.2172 C 0 0 0 0 0 0 -2.3683 -1.7571 3.2193 C 0 0 0 0 0 0 -3.8063 -1.8428 2.8534 C 0 0 0 0 0 0 -4.2309 -1.8290 1.6997 O 0 0 0 0 0 0 -4.5923 -1.9841 3.9350 O 0 0 0 0 0 0 -5.9965 -2.0552 3.7591 C 0 0 0 0 0 0 0.1141 6.1487 -6.8121 H 0 0 0 0 0 0 -1.5941 5.6999 -6.7278 H 0 0 0 0 0 0 -1.0549 7.2357 -6.0509 H 0 0 0 0 0 0 0.1632 7.3143 -3.8756 H 0 0 0 0 0 0 0.5792 6.1965 -1.7033 H 0 0 0 0 0 0 0.5681 4.1520 -0.3340 H 0 0 0 0 0 0 -1.1477 3.5465 -5.5325 H 0 0 0 0 0 0 0.3948 0.4401 0.0606 H 0 0 0 0 0 0 1.1510 1.8701 0.6411 H 0 0 0 0 0 0 -1.4423 2.2575 3.2054 H 0 0 0 0 0 0 -1.4404 4.0179 0.8775 H 0 0 0 0 0 0 -2.2228 4.2347 2.4127 H 0 0 0 0 0 0 -0.4492 5.4274 3.3252 H 0 0 0 0 0 0 -0.0554 5.7893 1.6515 H 0 0 0 0 0 0 1.7976 4.6148 3.2472 H 0 0 0 0 0 0 1.6238 4.0488 1.5969 H 0 0 0 0 0 0 0.5029 2.8269 4.1125 H 0 0 0 0 0 0 1.3226 1.9845 2.8301 H 0 0 0 0 0 0 0.5756 -0.1812 2.4332 H 0 0 0 0 0 0 1.4323 -1.7308 4.1549 H 0 0 0 0 0 0 -0.1225 -3.2897 5.3133 H 0 0 0 0 0 0 -2.5236 -3.3214 4.7162 H 0 0 0 0 0 0 -6.3727 -1.1513 3.2776 H 0 0 0 0 0 0 -6.2687 -2.9148 3.1452 H 0 0 0 0 0 0 -6.4885 -2.1564 4.7262 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 2 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 38 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 39 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00913821 > -26.7702 > 6.94982e-05 > 1 > 15_R_21_16_14 $$$$ ZINC00917919 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.2392 15.0882 4.5667 C 0 0 0 0 0 0 -3.0556 13.8268 4.3538 C 0 0 0 0 0 0 -3.9635 13.7548 3.2743 C 0 0 0 0 0 0 -4.7252 12.5878 3.0681 C 0 0 0 0 0 0 -4.5753 11.4961 3.9443 C 0 0 0 0 0 0 -3.6806 11.5612 5.0270 C 0 0 0 0 0 0 -2.9169 12.7246 5.2310 C 0 0 0 0 0 0 -1.8097 12.7791 6.5554 Cl 0 0 0 0 0 0 -5.5156 9.9994 3.6752 S 0 0 0 0 0 0 -6.6592 10.3213 2.8086 O 0 0 0 0 0 0 -5.7171 9.3474 4.9772 O 0 0 0 0 0 0 -4.4032 9.0330 2.7537 N 0 0 2 0 0 0 -3.3586 8.3027 3.5234 C 0 0 0 0 0 0 -2.5510 7.1676 2.8967 C 0 0 0 0 0 0 -1.2538 7.3392 2.5527 C 0 0 0 0 0 0 -0.4410 6.2609 1.9911 C 0 0 0 0 0 0 0.8954 6.4399 1.5886 C 0 0 0 0 0 0 1.6154 5.3566 1.0455 C 0 0 0 0 0 0 1.0030 4.0849 0.8997 C 0 0 0 0 0 0 -0.3374 3.9210 1.3066 C 0 0 0 0 0 0 -1.0549 5.0050 1.8488 C 0 0 0 0 0 0 -2.3996 4.8579 2.2662 N 0 0 0 0 0 0 -2.8300 3.9507 2.1872 H 0 0 0 0 0 0 -3.1698 5.8313 2.7900 C 0 0 0 0 0 0 -4.3115 5.5590 3.1458 O 0 0 0 0 0 0 1.6336 2.9762 0.3794 O 0 0 0 0 0 0 2.9861 3.1049 -0.0342 C 0 0 0 0 0 0 -4.1697 9.4407 1.3433 C 0 0 0 0 0 0 -4.3868 8.3120 0.3257 C 0 0 0 0 0 0 -3.4674 8.6727 -0.8403 C 0 0 0 0 0 0 -2.2474 9.3208 -0.1837 C 0 0 0 0 0 0 -2.7869 10.0592 1.0496 C 0 0 0 0 0 0 -2.4524 15.5161 5.5469 H 0 0 0 0 0 0 -1.1733 14.8640 4.5156 H 0 0 0 0 0 0 -2.4623 15.8439 3.8134 H 0 0 0 0 0 0 -4.0821 14.5918 2.6009 H 0 0 0 0 0 0 -5.4231 12.5214 2.2454 H 0 0 0 0 0 0 -3.5851 10.7167 5.6935 H 0 0 0 0 0 0 -3.8330 7.8711 4.4063 H 0 0 0 0 0 0 -2.6630 9.0376 3.9262 H 0 0 0 0 0 0 -0.7778 8.2987 2.6805 H 0 0 0 0 0 0 1.3726 7.4033 1.6926 H 0 0 0 0 0 0 2.6384 5.5276 0.7471 H 0 0 0 0 0 0 -0.8054 2.9537 1.1970 H 0 0 0 0 0 0 3.3379 2.1466 -0.4162 H 0 0 0 0 0 0 3.6329 3.3849 0.7984 H 0 0 0 0 0 0 3.0899 3.8371 -0.8361 H 0 0 0 0 0 0 -4.9040 10.2042 1.0827 H 0 0 0 0 0 0 -4.1015 7.3425 0.7218 H 0 0 0 0 0 0 -5.4314 8.2309 0.0217 H 0 0 0 0 0 0 -3.9654 9.3962 -1.4875 H 0 0 0 0 0 0 -3.2069 7.8068 -1.4500 H 0 0 0 0 0 0 -1.7134 9.9839 -0.8651 H 0 0 0 0 0 0 -1.5489 8.5423 0.1211 H 0 0 0 0 0 0 -2.9115 11.1180 0.8177 H 0 0 0 0 0 0 -2.0878 10.0149 1.8816 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 7 2 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 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 26 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00917919 > 12.9748 > 5.20886e-05 > 1 > 12_R_9_28_13 $$$$ ZINC00918505 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 9.7894 -1.5224 3.5978 C 0 0 0 0 0 0 8.5091 -0.9220 4.1806 C 0 0 0 0 0 0 7.6650 -0.5400 3.1042 O 0 0 0 0 0 0 6.4452 0.0292 3.3970 C 0 0 0 0 0 0 5.9672 0.2634 4.7123 C 0 0 0 0 0 0 4.7033 0.8510 4.9211 C 0 0 0 0 0 0 3.9094 1.2079 3.8150 C 0 0 0 0 0 0 4.3744 0.9816 2.5080 C 0 0 0 0 0 0 5.6367 0.3939 2.3008 C 0 0 0 0 0 0 3.4905 1.3734 1.4102 C 0 0 0 0 0 0 2.2677 1.9105 1.6239 C 0 0 0 0 0 0 1.8009 2.1687 2.9989 C 0 0 0 0 0 0 0.7231 2.6831 3.2839 O 0 0 0 0 0 0 2.6361 1.8004 3.9901 N 0 0 0 0 0 0 2.3131 1.9724 4.9279 H 0 0 0 0 0 0 1.3735 2.3291 0.4629 C 0 0 0 0 0 0 0.1400 1.5650 0.1521 N 0 0 2 0 0 0 0.1553 0.0824 0.0624 C 0 0 0 0 0 0 0.2898 -0.6288 1.4266 C 0 0 0 0 0 0 0.1625 -2.1497 1.2501 C 0 0 0 0 0 0 1.2110 -2.6771 0.2543 C 0 0 0 0 0 0 1.1146 -1.9528 -1.1005 C 0 0 0 0 0 0 1.2142 -0.4266 -0.9344 C 0 0 0 0 0 0 -1.3250 2.4486 -0.1767 S 0 0 0 0 0 0 -0.9238 3.7841 -0.6483 O 0 0 0 0 0 0 -2.1885 1.6126 -1.0240 O 0 0 0 0 0 0 -2.0807 2.6233 1.4446 C 0 0 0 0 0 0 -2.0113 3.8760 2.0902 C 0 0 0 0 0 0 -2.5983 4.0512 3.3593 C 0 0 0 0 0 0 -3.2589 2.9737 3.9812 C 0 0 0 0 0 0 -3.3323 1.7240 3.3341 C 0 0 0 0 0 0 -2.7467 1.5422 2.0649 C 0 0 0 0 0 0 -2.8379 0.3265 1.4733 F 0 0 0 0 0 0 9.5665 -2.3964 2.9856 H 0 0 0 0 0 0 10.3091 -0.7980 2.9703 H 0 0 0 0 0 0 10.4720 -1.8320 4.3892 H 0 0 0 0 0 0 8.7575 -0.0559 4.7961 H 0 0 0 0 0 0 8.0120 -1.6606 4.8114 H 0 0 0 0 0 0 6.5523 0.0004 5.5800 H 0 0 0 0 0 0 4.3548 1.0220 5.9290 H 0 0 0 0 0 0 5.9950 0.2168 1.2973 H 0 0 0 0 0 0 3.8472 1.2113 0.4044 H 0 0 0 0 0 0 1.9684 2.3745 -0.4492 H 0 0 0 0 0 0 1.1035 3.3674 0.6594 H 0 0 0 0 0 0 -0.8106 -0.2275 -0.3374 H 0 0 0 0 0 0 1.2555 -0.4354 1.8850 H 0 0 0 0 0 0 -0.4651 -0.2694 2.1250 H 0 0 0 0 0 0 -0.8404 -2.3948 0.8969 H 0 0 0 0 0 0 0.2797 -2.6467 2.2136 H 0 0 0 0 0 0 1.0807 -3.7505 0.1114 H 0 0 0 0 0 0 2.2105 -2.5416 0.6704 H 0 0 0 0 0 0 0.1671 -2.2030 -1.5803 H 0 0 0 0 0 0 1.8995 -2.3059 -1.7701 H 0 0 0 0 0 0 1.0751 0.0571 -1.9023 H 0 0 0 0 0 0 2.2166 -0.1695 -0.5979 H 0 0 0 0 0 0 -1.4967 4.6960 1.6118 H 0 0 0 0 0 0 -2.5354 5.0095 3.8549 H 0 0 0 0 0 0 -3.7078 3.1047 4.9554 H 0 0 0 0 0 0 -3.8387 0.8966 3.8084 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 37 1 0 0 0 2 38 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 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 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 M END > ZINC00918505 > 20.2407 > 6.38951e-05 > 1 > 17_R_24_18_16 $$$$ ZINC00918587 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.1223 5.4761 8.3594 C 0 0 0 0 0 0 0.8367 5.9206 7.0820 C 0 0 0 0 0 0 1.1847 4.7614 6.3389 O 0 0 0 0 0 0 1.8406 4.9242 5.1385 C 0 0 0 0 0 0 2.2006 6.1815 4.5880 C 0 0 0 0 0 0 2.8706 6.2563 3.3503 C 0 0 0 0 0 0 3.1846 5.0734 2.6552 C 0 0 0 0 0 0 2.8335 3.8229 3.1928 C 0 0 0 0 0 0 2.1638 3.7494 4.4287 C 0 0 0 0 0 0 3.1841 2.6394 2.4080 C 0 0 0 0 0 0 3.7982 2.7264 1.2073 C 0 0 0 0 0 0 4.2023 4.0400 0.6727 C 0 0 0 0 0 0 4.8256 4.2035 -0.3732 O 0 0 0 0 0 0 3.8591 5.1134 1.4113 N 0 0 0 0 0 0 4.1257 6.0103 1.0397 H 0 0 0 0 0 0 4.1641 1.4809 0.4120 C 0 0 0 0 0 0 3.3935 1.1372 -0.8072 N 0 0 2 0 0 0 1.9101 1.0027 -0.7704 C 0 0 0 0 0 0 1.1588 2.3439 -0.8231 C 0 0 0 0 0 0 -0.1350 2.0969 -0.0492 C 0 0 0 0 0 0 0.2578 1.1203 1.0575 C 0 0 0 0 0 0 1.3541 0.2349 0.4503 C 0 0 0 0 0 0 4.2980 0.4644 -2.1309 S 0 0 0 0 0 0 5.2355 -0.5007 -1.5344 O 0 0 0 0 0 0 3.3615 0.0198 -3.1735 O 0 0 0 0 0 0 5.2386 1.8724 -2.7547 C 0 0 0 0 0 0 6.6334 1.8734 -2.5324 C 0 0 0 0 0 0 7.4280 2.9442 -2.9860 C 0 0 0 0 0 0 6.8287 4.0204 -3.6665 C 0 0 0 0 0 0 5.4386 4.0226 -3.8925 C 0 0 0 0 0 0 4.6342 2.9552 -3.4417 C 0 0 0 0 0 0 2.9388 3.0357 -3.7641 Cl 0 0 0 0 0 0 -0.1658 6.3349 8.9656 H 0 0 0 0 0 0 -0.7809 4.9124 8.1249 H 0 0 0 0 0 0 0.7670 4.8387 8.9648 H 0 0 0 0 0 0 1.7306 6.4900 7.3412 H 0 0 0 0 0 0 0.1767 6.5640 6.4980 H 0 0 0 0 0 0 1.9732 7.1057 5.0966 H 0 0 0 0 0 0 3.1370 7.2217 2.9456 H 0 0 0 0 0 0 1.8902 2.7897 4.8418 H 0 0 0 0 0 0 2.9182 1.6754 2.8143 H 0 0 0 0 0 0 4.1796 0.6129 1.0697 H 0 0 0 0 0 0 5.2115 1.5997 0.1302 H 0 0 0 0 0 0 1.5858 0.4431 -1.6478 H 0 0 0 0 0 0 0.9559 2.6618 -1.8454 H 0 0 0 0 0 0 1.7156 3.1458 -0.3468 H 0 0 0 0 0 0 -0.8691 1.6294 -0.7072 H 0 0 0 0 0 0 -0.5742 3.0171 0.3374 H 0 0 0 0 0 0 0.6524 1.6766 1.9066 H 0 0 0 0 0 0 -0.5916 0.5397 1.4188 H 0 0 0 0 0 0 2.0961 -0.0373 1.1972 H 0 0 0 0 0 0 0.9180 -0.7045 0.1071 H 0 0 0 0 0 0 7.0930 1.0487 -2.0083 H 0 0 0 0 0 0 8.4941 2.9400 -2.8088 H 0 0 0 0 0 0 7.4333 4.8462 -4.0131 H 0 0 0 0 0 0 4.9802 4.8508 -4.4123 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 36 1 0 0 0 2 37 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 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 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 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 22 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 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 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 M END > ZINC00918587 > 30.7983 > 9.85874e-05 > 1 > 17_R_23_18_16 $$$$ ZINC00918924 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.9154 -0.0944 4.9017 C 0 0 0 0 0 0 -8.9818 0.8418 4.9245 O 0 0 0 0 0 0 -8.9340 1.9195 4.0644 C 0 0 0 0 0 0 -7.8789 2.1381 3.1421 C 0 0 0 0 0 0 -7.9001 3.2609 2.2955 C 0 0 0 0 0 0 -6.8492 3.5356 1.3152 C 0 0 0 0 0 0 -6.8989 4.5934 0.4735 C 0 0 0 0 0 0 -8.0024 5.5678 0.5812 C 0 0 0 0 0 0 -8.1022 6.5917 -0.0861 O 0 0 0 0 0 0 -8.9558 5.2890 1.4916 N 0 0 0 0 0 0 -9.7086 5.9551 1.5524 H 0 0 0 0 0 0 -8.9678 4.1695 2.3583 C 0 0 0 0 0 0 -10.0211 3.9663 3.2690 C 0 0 0 0 0 0 -10.0102 2.8378 4.1284 C 0 0 0 0 0 0 -11.0053 2.5689 5.0457 O 0 0 0 0 0 0 -12.0988 3.4683 5.1468 C 0 0 0 0 0 0 -5.7651 4.8735 -0.5105 C 0 0 0 0 0 0 -5.9338 4.6273 -1.9687 N 0 0 2 0 0 0 -6.5658 3.3777 -2.4660 C 0 0 0 0 0 0 -8.1003 3.4093 -2.4402 C 0 0 0 0 0 0 -8.5061 1.9450 -2.2791 C 0 0 0 0 0 0 -7.4197 1.3401 -1.3885 C 0 0 0 0 0 0 -6.1256 2.0793 -1.7575 C 0 0 0 0 0 0 -4.8263 5.4319 -3.0435 S 0 0 0 0 0 0 -5.4333 5.4095 -4.3840 O 0 0 0 0 0 0 -4.4369 6.7116 -2.4344 O 0 0 0 0 0 0 -3.4035 4.3313 -3.0580 C 0 0 0 0 0 0 -3.2227 3.4844 -4.1725 C 0 0 0 0 0 0 -2.1243 2.6032 -4.2218 C 0 0 0 0 0 0 -1.2045 2.5695 -3.1557 C 0 0 0 0 0 0 -1.3843 3.4149 -2.0427 C 0 0 0 0 0 0 -2.4814 4.2981 -1.9868 C 0 0 0 0 0 0 -2.6290 5.0833 -0.8931 F 0 0 0 0 0 0 -8.1056 -0.8720 5.6413 H 0 0 0 0 0 0 -7.8313 -0.5797 3.9284 H 0 0 0 0 0 0 -6.9652 0.3767 5.1567 H 0 0 0 0 0 0 -7.0468 1.4562 3.0680 H 0 0 0 0 0 0 -6.0176 2.8495 1.2780 H 0 0 0 0 0 0 -10.8275 4.6819 3.2957 H 0 0 0 0 0 0 -12.7856 3.1123 5.9145 H 0 0 0 0 0 0 -11.7690 4.4665 5.4379 H 0 0 0 0 0 0 -12.6546 3.5276 4.2101 H 0 0 0 0 0 0 -5.5069 5.9246 -0.3714 H 0 0 0 0 0 0 -4.8798 4.3356 -0.1761 H 0 0 0 0 0 0 -6.2973 3.2549 -3.5165 H 0 0 0 0 0 0 -8.4827 3.9826 -1.6011 H 0 0 0 0 0 0 -8.5155 3.8596 -3.3430 H 0 0 0 0 0 0 -8.4991 1.4549 -3.2538 H 0 0 0 0 0 0 -9.5060 1.8325 -1.8586 H 0 0 0 0 0 0 -7.3333 0.2605 -1.5156 H 0 0 0 0 0 0 -7.6703 1.5223 -0.3440 H 0 0 0 0 0 0 -5.5428 1.4737 -2.4531 H 0 0 0 0 0 0 -5.4909 2.2318 -0.8877 H 0 0 0 0 0 0 -3.9293 3.5172 -4.9892 H 0 0 0 0 0 0 -1.9865 1.9581 -5.0785 H 0 0 0 0 0 0 -0.3587 1.8972 -3.1917 H 0 0 0 0 0 0 -0.6796 3.3910 -1.2245 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 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 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 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 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 1 0 0 0 18 24 1 0 0 0 19 23 1 0 0 0 19 20 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 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 M END > ZINC00918924 > 42.5692 > 7.74275e-05 > 1 > 18_R_24_19_17 $$$$ ZINC00919345 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 4.2367 1.8027 -2.6098 C 0 0 0 0 0 0 2.9666 1.7847 -3.2220 C 0 0 0 0 0 0 1.9811 2.7031 -2.8090 C 0 0 0 0 0 0 2.2587 3.6463 -1.7992 C 0 0 0 0 0 0 3.5297 3.6603 -1.1889 C 0 0 0 0 0 0 4.5158 2.7383 -1.5935 C 0 0 0 0 0 0 5.7334 2.7513 -1.0052 F 0 0 0 0 0 0 0.3622 2.6710 -3.5770 S 0 0 0 0 0 0 0.5196 2.1550 -4.9438 O 0 0 0 0 0 0 -0.2832 3.9707 -3.3406 O 0 0 0 0 0 0 -0.4853 1.4789 -2.6316 N 0 0 1 0 0 0 -0.2798 0.0360 -2.9044 C 0 0 0 0 0 0 -0.7190 -0.5068 -4.2599 C 0 0 0 0 0 0 0.1829 -0.8391 -5.2117 C 0 0 0 0 0 0 -0.2146 -1.3651 -6.5178 C 0 0 0 0 0 0 0.7148 -1.7035 -7.5199 C 0 0 0 0 0 0 0.2641 -2.2053 -8.7567 C 0 0 0 0 0 0 -1.1296 -2.3442 -8.9989 C 0 0 0 0 0 0 -2.0539 -2.0147 -7.9879 C 0 0 0 0 0 0 -1.5929 -1.5248 -6.7501 C 0 0 0 0 0 0 -2.4984 -1.1872 -5.7151 N 0 0 0 0 0 0 -3.4831 -1.3185 -5.8783 H 0 0 0 0 0 0 -2.1580 -0.7292 -4.4943 C 0 0 0 0 0 0 -3.0364 -0.5623 -3.6520 O 0 0 0 0 0 0 -1.6025 -2.8058 -10.2061 O 0 0 0 0 0 0 -0.6505 -2.7662 -11.2634 C 0 0 0 0 0 0 0.6841 -3.3478 -10.7721 C 0 0 0 0 0 0 1.1934 -2.5436 -9.7138 O 0 0 0 0 0 0 -0.9011 1.8508 -1.2597 C 0 0 0 0 0 0 0.0023 1.2387 -0.1633 C 0 0 0 0 0 0 -0.4494 1.7030 1.2307 C 0 0 0 0 0 0 -1.9287 1.3606 1.4788 C 0 0 0 0 0 0 -2.8324 1.9476 0.3807 C 0 0 0 0 0 0 -2.3816 1.4952 -1.0180 C 0 0 0 0 0 0 5.0006 1.1041 -2.9180 H 0 0 0 0 0 0 2.7413 1.0781 -4.0070 H 0 0 0 0 0 0 1.4946 4.3488 -1.4988 H 0 0 0 0 0 0 3.7529 4.3772 -0.4124 H 0 0 0 0 0 0 0.7760 -0.1893 -2.7579 H 0 0 0 0 0 0 -0.8052 -0.5631 -2.1615 H 0 0 0 0 0 0 1.2367 -0.6869 -5.0392 H 0 0 0 0 0 0 1.7738 -1.5846 -7.3467 H 0 0 0 0 0 0 -3.1103 -2.1332 -8.1771 H 0 0 0 0 0 0 -0.5228 -1.7396 -11.6098 H 0 0 0 0 0 0 -1.0318 -3.3461 -12.1040 H 0 0 0 0 0 0 1.4123 -3.3661 -11.5831 H 0 0 0 0 0 0 0.5565 -4.3753 -10.4285 H 0 0 0 0 0 0 -0.8286 2.9355 -1.1704 H 0 0 0 0 0 0 -0.0287 0.1499 -0.1884 H 0 0 0 0 0 0 1.0428 1.5204 -0.3206 H 0 0 0 0 0 0 0.1729 1.2395 1.9971 H 0 0 0 0 0 0 -0.3020 2.7799 1.3241 H 0 0 0 0 0 0 -2.2395 1.7355 2.4548 H 0 0 0 0 0 0 -2.0536 0.2772 1.5124 H 0 0 0 0 0 0 -2.8149 3.0371 0.4336 H 0 0 0 0 0 0 -3.8676 1.6490 0.5492 H 0 0 0 0 0 0 -3.0055 1.9676 -1.7784 H 0 0 0 0 0 0 -2.5468 0.4224 -1.1158 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 8 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 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 39 1 0 0 0 12 40 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 43 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 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00919345 > 16.9225 > 9.07175e-05 > 1 > 11_S_8_29_12 $$$$ ZINC00919345 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 4.0859 2.0029 -2.9431 C 0 0 0 0 0 0 2.7643 2.0240 -3.4341 C 0 0 0 0 0 0 1.8041 2.8470 -2.8129 C 0 0 0 0 0 0 2.1564 3.6590 -1.7162 C 0 0 0 0 0 0 3.4789 3.6338 -1.2279 C 0 0 0 0 0 0 4.4406 2.8052 -1.8400 C 0 0 0 0 0 0 5.7074 2.7796 -1.3676 F 0 0 0 0 0 0 0.1221 2.8619 -3.4300 S 0 0 0 0 0 0 0.1547 2.5215 -4.8579 O 0 0 0 0 0 0 -0.5318 4.0977 -2.9767 O 0 0 0 0 0 0 -0.6274 1.5344 -2.5748 N 0 0 1 0 0 0 -0.3037 0.1406 -2.9686 C 0 0 0 0 0 0 -0.7056 -0.2721 -4.3788 C 0 0 0 0 0 0 0.2082 -0.9701 -5.1948 C 0 0 0 0 0 0 -0.1934 -1.3852 -6.4800 C 0 0 0 0 0 0 0.7030 -2.0835 -7.3133 C 0 0 0 0 0 0 0.2978 -2.5071 -8.5913 C 0 0 0 0 0 0 -1.0109 -2.2061 -9.0472 C 0 0 0 0 0 0 -1.9029 -1.5180 -8.2024 C 0 0 0 0 0 0 -1.5141 -1.0955 -6.9138 C 0 0 0 0 0 0 -2.3854 -0.4299 -6.1244 N 0 0 0 0 0 0 -2.3901 1.2332 -3.5700 H 0 0 0 0 0 0 -1.9936 -0.0195 -4.9025 C 0 0 0 0 0 0 -2.8873 0.6731 -4.1521 O 0 0 0 0 0 0 -1.4340 -2.5819 -10.3023 O 0 0 0 0 0 0 -0.3839 -2.9345 -11.1952 C 0 0 0 0 0 0 0.5984 -3.8764 -10.4817 C 0 0 0 0 0 0 1.1899 -3.2007 -9.3771 O 0 0 0 0 0 0 -0.9474 1.7486 -1.1405 C 0 0 0 0 0 0 0.0555 1.0671 -0.1775 C 0 0 0 0 0 0 -0.3063 1.3698 1.2848 C 0 0 0 0 0 0 -1.7481 0.9367 1.5997 C 0 0 0 0 0 0 -2.7521 1.5935 0.6374 C 0 0 0 0 0 0 -2.3942 1.3119 -0.8313 C 0 0 0 0 0 0 4.8320 1.3776 -3.4114 H 0 0 0 0 0 0 2.4803 1.4215 -4.2851 H 0 0 0 0 0 0 1.4113 4.2932 -1.2577 H 0 0 0 0 0 0 3.7610 4.2503 -0.3869 H 0 0 0 0 0 0 0.7635 -0.0272 -2.8227 H 0 0 0 0 0 0 -0.8152 -0.5610 -2.3099 H 0 0 0 0 0 0 1.2043 -1.1900 -4.8427 H 0 0 0 0 0 0 1.7041 -2.3069 -6.9771 H 0 0 0 0 0 0 -2.9006 -1.3005 -8.5538 H 0 0 0 0 0 0 0.1245 -2.0344 -11.5440 H 0 0 0 0 0 0 -0.8132 -3.4233 -12.0698 H 0 0 0 0 0 0 1.3863 -4.1926 -11.1653 H 0 0 0 0 0 0 0.0893 -4.7772 -10.1357 H 0 0 0 0 0 0 -0.9040 2.8198 -0.9389 H 0 0 0 0 0 0 0.0602 -0.0149 -0.3069 H 0 0 0 0 0 0 1.0719 1.4055 -0.3758 H 0 0 0 0 0 0 0.3887 0.8606 1.9537 H 0 0 0 0 0 0 -0.1929 2.4374 1.4789 H 0 0 0 0 0 0 -1.9979 1.1957 2.6296 H 0 0 0 0 0 0 -1.8298 -0.1490 1.5290 H 0 0 0 0 0 0 -2.7701 2.6711 0.8074 H 0 0 0 0 0 0 -3.7603 1.2346 0.8484 H 0 0 0 0 0 0 -3.0923 1.8449 -1.4788 H 0 0 0 0 0 0 -2.5343 0.2503 -1.0364 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 8 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 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 39 1 0 0 0 12 40 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 41 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 42 1 0 0 0 17 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00919345 > 2.60984 > 6.78411e-05 > 1 > 11_S_8_29_12 $$$$ ZINC00919347 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -4.9209 2.3911 0.2954 C 0 0 0 0 0 0 -4.6720 2.1535 1.6593 C 0 0 0 0 0 0 -3.6414 1.2737 2.0421 C 0 0 0 0 0 0 -2.8495 0.6234 1.0725 C 0 0 0 0 0 0 -3.1014 0.8631 -0.3041 C 0 0 0 0 0 0 -4.1376 1.7462 -0.6810 C 0 0 0 0 0 0 -2.1516 0.1009 -1.6382 S 0 0 0 0 0 0 -2.8871 0.3154 -2.8947 O 0 0 0 0 0 0 -1.7598 -1.2611 -1.2502 O 0 0 0 0 0 0 -0.7184 1.0881 -1.7194 N 0 0 2 0 0 0 0.4122 0.7541 -0.8156 C 0 0 0 0 0 0 1.8416 1.1187 -1.2080 C 0 0 0 0 0 0 2.5360 2.0621 -0.5308 C 0 0 0 0 0 0 3.9133 2.4187 -0.8714 C 0 0 0 0 0 0 4.6341 3.4181 -0.1901 C 0 0 0 0 0 0 5.9579 3.7133 -0.5709 C 0 0 0 0 0 0 6.5536 3.0190 -1.6587 C 0 0 0 0 0 0 5.8306 2.0126 -2.3290 C 0 0 0 0 0 0 4.5110 1.7174 -1.9339 C 0 0 0 0 0 0 3.7587 0.7142 -2.5907 N 0 0 0 0 0 0 4.1941 0.1964 -3.3368 H 0 0 0 0 0 0 2.4931 0.3598 -2.2938 C 0 0 0 0 0 0 1.9713 -0.5544 -2.9224 O 0 0 0 0 0 0 7.8355 3.3025 -2.0716 O 0 0 0 0 0 0 8.3498 4.5391 -1.5895 C 0 0 0 0 0 0 8.0545 4.6669 -0.0870 C 0 0 0 0 0 0 6.6464 4.6835 0.1207 O 0 0 0 0 0 0 -0.8689 2.4719 -2.2344 C 0 0 0 0 0 0 0.0555 2.7643 -3.4324 C 0 0 0 0 0 0 -0.2323 4.1603 -4.0079 C 0 0 0 0 0 0 -0.1086 5.2457 -2.9236 C 0 0 0 0 0 0 -1.0215 4.9467 -1.7210 C 0 0 0 0 0 0 -0.7405 3.5515 -1.1392 C 0 0 0 0 0 0 -1.5977 -0.4222 1.6451 Cl 0 0 0 0 0 0 -5.7131 3.0633 -0.0037 H 0 0 0 0 0 0 -5.2726 2.6434 2.4130 H 0 0 0 0 0 0 -3.4536 1.0930 3.0907 H 0 0 0 0 0 0 -4.3308 1.9281 -1.7283 H 0 0 0 0 0 0 0.1986 1.1792 0.1638 H 0 0 0 0 0 0 0.4206 -0.3250 -0.6555 H 0 0 0 0 0 0 2.0799 2.5900 0.2924 H 0 0 0 0 0 0 4.1830 3.9570 0.6296 H 0 0 0 0 0 0 6.2949 1.4824 -3.1472 H 0 0 0 0 0 0 7.9058 5.3670 -2.1441 H 0 0 0 0 0 0 9.4245 4.5688 -1.7697 H 0 0 0 0 0 0 8.4805 5.5897 0.3072 H 0 0 0 0 0 0 8.5018 3.8411 0.4681 H 0 0 0 0 0 0 -1.8830 2.5573 -2.6268 H 0 0 0 0 0 0 1.1028 2.7262 -3.1433 H 0 0 0 0 0 0 -0.0833 2.0052 -4.2040 H 0 0 0 0 0 0 -1.2353 4.1793 -4.4364 H 0 0 0 0 0 0 0.4553 4.3711 -4.8277 H 0 0 0 0 0 0 -0.3560 6.2208 -3.3452 H 0 0 0 0 0 0 0.9281 5.3101 -2.5892 H 0 0 0 0 0 0 -2.0657 5.0105 -2.0303 H 0 0 0 0 0 0 -0.8824 5.7058 -0.9505 H 0 0 0 0 0 0 -1.4330 3.3494 -0.3218 H 0 0 0 0 0 0 0.2578 3.5522 -0.7094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 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 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 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 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 43 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 24 25 1 0 0 0 25 26 1 0 0 0 25 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 28 33 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00919347 > 31.1418 > 9.96505e-05 > 1 > 10_R_7_28_11 $$$$ ZINC00919347 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -5.2929 1.6686 -0.1679 C 0 0 0 0 0 0 -5.2702 1.2004 1.1584 C 0 0 0 0 0 0 -4.1746 0.4444 1.6173 C 0 0 0 0 0 0 -3.0933 0.1476 0.7613 C 0 0 0 0 0 0 -3.1172 0.6185 -0.5776 C 0 0 0 0 0 0 -4.2192 1.3771 -1.0311 C 0 0 0 0 0 0 -1.7961 0.3116 -1.7717 S 0 0 0 0 0 0 -2.2997 0.6427 -3.1129 O 0 0 0 0 0 0 -1.1665 -0.9958 -1.5385 O 0 0 0 0 0 0 -0.6058 1.5103 -1.3795 N 0 0 2 0 0 0 0.4189 1.2194 -0.3514 C 0 0 0 0 0 0 1.8479 1.3505 -0.8531 C 0 0 0 0 0 0 2.6714 2.3920 -0.3786 C 0 0 0 0 0 0 3.9904 2.4998 -0.8594 C 0 0 0 0 0 0 4.8289 3.5383 -0.4080 C 0 0 0 0 0 0 6.1471 3.6414 -0.8861 C 0 0 0 0 0 0 6.6203 2.7085 -1.8437 C 0 0 0 0 0 0 5.7778 1.6674 -2.2788 C 0 0 0 0 0 0 4.4564 1.5452 -1.8003 C 0 0 0 0 0 0 3.6648 0.5411 -2.2362 N 0 0 0 0 0 0 0.7410 -0.5660 -2.0224 H 0 0 0 0 0 0 2.3992 0.4370 -1.7831 C 0 0 0 0 0 0 1.6587 -0.6000 -2.2615 O 0 0 0 0 0 0 7.8962 2.7935 -2.3539 O 0 0 0 0 0 0 8.5339 4.0471 -2.1386 C 0 0 0 0 0 0 8.3366 4.4772 -0.6767 C 0 0 0 0 0 0 6.9485 4.6570 -0.4167 O 0 0 0 0 0 0 -0.8184 2.9025 -1.8435 C 0 0 0 0 0 0 0.1218 3.2470 -3.0150 C 0 0 0 0 0 0 -0.1688 4.6563 -3.5560 C 0 0 0 0 0 0 -0.0928 5.7126 -2.4401 C 0 0 0 0 0 0 -1.0305 5.3623 -1.2717 C 0 0 0 0 0 0 -0.7298 3.9590 -0.7211 C 0 0 0 0 0 0 -1.7880 -0.7705 1.4227 Cl 0 0 0 0 0 0 -6.1335 2.2473 -0.5254 H 0 0 0 0 0 0 -6.0934 1.4190 1.8243 H 0 0 0 0 0 0 -4.1607 0.0866 2.6369 H 0 0 0 0 0 0 -4.2401 1.7353 -2.0503 H 0 0 0 0 0 0 0.2526 1.8276 0.5368 H 0 0 0 0 0 0 0.3172 0.1938 -0.0006 H 0 0 0 0 0 0 2.2995 3.1033 0.3424 H 0 0 0 0 0 0 4.4714 4.2579 0.3129 H 0 0 0 0 0 0 6.1493 0.9544 -2.9999 H 0 0 0 0 0 0 8.1253 4.7932 -2.8217 H 0 0 0 0 0 0 9.5952 3.9469 -2.3660 H 0 0 0 0 0 0 8.8567 5.4153 -0.4828 H 0 0 0 0 0 0 8.7481 3.7318 0.0055 H 0 0 0 0 0 0 -1.8344 2.9600 -2.2371 H 0 0 0 0 0 0 1.1641 3.1949 -2.7032 H 0 0 0 0 0 0 0.0046 2.5142 -3.8150 H 0 0 0 0 0 0 -1.1594 4.6739 -4.0125 H 0 0 0 0 0 0 0.5386 4.8999 -4.3496 H 0 0 0 0 0 0 -0.3473 6.6946 -2.8410 H 0 0 0 0 0 0 0.9339 5.7860 -2.0778 H 0 0 0 0 0 0 -2.0675 5.4117 -1.6068 H 0 0 0 0 0 0 -0.9279 6.1034 -0.4783 H 0 0 0 0 0 0 -1.4302 3.7201 0.0801 H 0 0 0 0 0 0 0.2651 3.9749 -0.2804 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 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 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 41 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 42 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 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 28 33 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00919347 > 10.9426 > 9.49149e-05 > 1 > 10_R_7_28_11 $$$$ ZINC00919603 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 7.2786 3.1718 -3.1246 C 0 0 0 0 0 0 6.6214 4.2663 -3.7164 C 0 0 0 0 0 0 5.2225 4.2428 -3.8779 C 0 0 0 0 0 0 4.4670 3.1310 -3.4504 C 0 0 0 0 0 0 5.1299 2.0296 -2.8526 C 0 0 0 0 0 0 6.5331 2.0567 -2.6948 C 0 0 0 0 0 0 4.2550 0.5650 -2.2646 S 0 0 0 0 0 0 5.2434 -0.4057 -1.7676 O 0 0 0 0 0 0 3.2797 0.1526 -3.2848 O 0 0 0 0 0 0 3.4000 1.1401 -0.8640 N 0 0 2 0 0 0 4.2202 1.4338 0.3356 C 0 0 0 0 0 0 3.8666 2.6242 1.2162 C 0 0 0 0 0 0 3.3122 2.4561 2.4371 C 0 0 0 0 0 0 2.9742 3.5850 3.3035 C 0 0 0 0 0 0 2.3700 3.4243 4.5650 C 0 0 0 0 0 0 2.0673 4.5553 5.3485 C 0 0 0 0 0 0 2.3494 5.8568 4.8521 C 0 0 0 0 0 0 2.9640 6.0102 3.5936 C 0 0 0 0 0 0 3.2727 4.8729 2.8217 C 0 0 0 0 0 0 3.8870 4.9969 1.5515 N 0 0 0 0 0 0 4.1166 5.9193 1.2189 H 0 0 0 0 0 0 4.2173 3.9745 0.7384 C 0 0 0 0 0 0 4.7866 4.2099 -0.3243 O 0 0 0 0 0 0 2.0416 6.9823 5.5818 O 0 0 0 0 0 0 1.1240 6.7604 6.6473 C 0 0 0 0 0 0 1.5454 5.5106 7.4355 C 0 0 0 0 0 0 1.4910 4.3711 6.5842 O 0 0 0 0 0 0 1.9230 0.9695 -0.7669 C 0 0 0 0 0 0 1.1423 2.2936 -0.7066 C 0 0 0 0 0 0 -0.1073 1.9727 0.1114 C 0 0 0 0 0 0 0.3580 0.9436 1.1396 C 0 0 0 0 0 0 1.4418 0.1202 0.4313 C 0 0 0 0 0 0 2.7568 3.1823 -3.6899 Cl 0 0 0 0 0 0 8.3516 3.1872 -2.9970 H 0 0 0 0 0 0 7.1882 5.1260 -4.0441 H 0 0 0 0 0 0 4.7197 5.0851 -4.3296 H 0 0 0 0 0 0 7.0373 1.2178 -2.2387 H 0 0 0 0 0 0 4.2853 0.5312 0.9417 H 0 0 0 0 0 0 5.2503 1.5929 0.0127 H 0 0 0 0 0 0 3.0860 1.4647 2.7991 H 0 0 0 0 0 0 2.1418 2.4384 4.9417 H 0 0 0 0 0 0 3.1838 7.0029 3.2298 H 0 0 0 0 0 0 0.1144 6.6464 6.2498 H 0 0 0 0 0 0 1.1187 7.6358 7.2969 H 0 0 0 0 0 0 0.8770 5.3514 8.2818 H 0 0 0 0 0 0 2.5534 5.6262 7.8366 H 0 0 0 0 0 0 1.5691 0.4537 -1.6596 H 0 0 0 0 0 0 0.8837 2.6641 -1.6981 H 0 0 0 0 0 0 1.7045 3.0802 -0.2116 H 0 0 0 0 0 0 -0.8624 1.5267 -0.5377 H 0 0 0 0 0 0 -0.5464 2.8588 0.5709 H 0 0 0 0 0 0 0.7812 1.4592 2.0006 H 0 0 0 0 0 0 -0.4612 0.3235 1.5054 H 0 0 0 0 0 0 2.2242 -0.1772 1.1255 H 0 0 0 0 0 0 1.0090 -0.8078 0.0543 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 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 38 1 0 0 0 11 39 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 42 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 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00919603 > 39.4597 > 9.4692e-05 > 1 > 10_R_7_28_11 $$$$ ZINC00919603 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 4.8049 5.2372 -0.9902 C 0 0 0 0 0 0 3.8700 5.7839 -1.8870 C 0 0 0 0 0 0 3.1915 4.9440 -2.7903 C 0 0 0 0 0 0 3.4280 3.5531 -2.8020 C 0 0 0 0 0 0 4.3592 2.9973 -1.8836 C 0 0 0 0 0 0 5.0516 3.8516 -0.9971 C 0 0 0 0 0 0 4.7311 1.2279 -1.7804 S 0 0 0 0 0 0 6.0294 1.0722 -1.1020 O 0 0 0 0 0 0 4.5148 0.5803 -3.0809 O 0 0 0 0 0 0 3.5321 0.6153 -0.6771 N 0 0 1 0 0 0 3.9031 0.3625 0.7387 C 0 0 0 0 0 0 4.1220 1.6045 1.5954 C 0 0 0 0 0 0 3.0129 2.3079 2.1057 C 0 0 0 0 0 0 3.2236 3.4545 2.8943 C 0 0 0 0 0 0 2.1273 4.1847 3.3938 C 0 0 0 0 0 0 2.3408 5.3301 4.1808 C 0 0 0 0 0 0 3.6656 5.7590 4.4495 C 0 0 0 0 0 0 4.7538 5.0129 3.9577 C 0 0 0 0 0 0 4.5550 3.8559 3.1755 C 0 0 0 0 0 0 5.6134 3.1572 2.7107 N 0 0 0 0 0 0 6.4421 1.1715 0.5809 H 0 0 0 0 0 0 5.4139 2.0600 1.9540 C 0 0 0 0 0 0 6.5247 1.4221 1.4994 O 0 0 0 0 0 0 3.9133 6.8906 5.1934 O 0 0 0 0 0 0 2.7918 7.7534 5.3460 C 0 0 0 0 0 0 1.5538 6.9243 5.7213 C 0 0 0 0 0 0 1.2520 6.0172 4.6665 O 0 0 0 0 0 0 2.1359 0.4168 -1.1529 C 0 0 0 0 0 0 1.2198 1.6149 -0.8328 C 0 0 0 0 0 0 0.0188 1.0619 -0.0549 C 0 0 0 0 0 0 0.4519 -0.3041 0.4753 C 0 0 0 0 0 0 1.4359 -0.8279 -0.5738 C 0 0 0 0 0 0 2.5420 2.6158 -3.9534 Cl 0 0 0 0 0 0 5.3360 5.8765 -0.2983 H 0 0 0 0 0 0 3.6787 6.8479 -1.8877 H 0 0 0 0 0 0 2.4810 5.3688 -3.4846 H 0 0 0 0 0 0 5.7811 3.4451 -0.3149 H 0 0 0 0 0 0 3.1612 -0.2483 1.2434 H 0 0 0 0 0 0 4.7973 -0.2619 0.7497 H 0 0 0 0 0 0 2.0099 1.9705 1.8980 H 0 0 0 0 0 0 1.1164 3.8694 3.1833 H 0 0 0 0 0 0 5.7593 5.3387 4.1794 H 0 0 0 0 0 0 2.6222 8.3078 4.4218 H 0 0 0 0 0 0 3.0116 8.4833 6.1253 H 0 0 0 0 0 0 0.6949 7.5755 5.8841 H 0 0 0 0 0 0 1.7223 6.3733 6.6478 H 0 0 0 0 0 0 2.1721 0.2856 -2.2357 H 0 0 0 0 0 0 0.8717 2.0971 -1.7463 H 0 0 0 0 0 0 1.7414 2.3858 -0.2694 H 0 0 0 0 0 0 -0.8217 0.9308 -0.7382 H 0 0 0 0 0 0 -0.3110 1.7332 0.7386 H 0 0 0 0 0 0 0.9430 -0.1882 1.4407 H 0 0 0 0 0 0 -0.3926 -0.9784 0.6230 H 0 0 0 0 0 0 2.1152 -1.5927 -0.1963 H 0 0 0 0 0 0 0.8644 -1.3046 -1.3720 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 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 38 1 0 0 0 11 39 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 40 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 41 1 0 0 0 16 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00919603 > 21.1833 > 0.0001045 > 1 > 10_S_7_28_11 $$$$ ZINC00928752 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 7.4454 -7.7431 0.1110 C 0 0 0 0 0 0 8.1741 -8.2266 1.2151 C 0 0 0 0 0 0 7.5222 -8.4707 2.4385 C 0 0 0 0 0 0 6.1382 -8.2351 2.5590 C 0 0 0 0 0 0 5.4104 -7.7496 1.4548 C 0 0 0 0 0 0 6.0609 -7.4954 0.2292 C 0 0 0 0 0 0 5.2976 -6.9727 -0.8988 C 0 0 0 0 0 0 4.2301 -7.6143 -1.3837 N 0 0 0 0 0 0 3.7652 -6.8432 -2.4223 N 0 0 0 0 0 0 4.5835 -5.7942 -2.4776 C 0 0 0 0 0 0 5.5515 -5.8105 -1.5405 N 0 0 0 0 0 0 6.5804 -4.8175 -1.2603 C 0 0 0 0 0 0 6.3785 -4.1856 0.1279 C 0 0 1 0 0 0 6.6976 -4.8823 0.9054 H 0 0 0 0 0 0 7.0735 -2.8435 0.3380 C 0 0 0 0 0 0 6.2418 -2.1837 1.4305 C 0 0 0 0 0 0 4.9762 -3.0426 1.5170 C 0 0 0 0 0 0 5.0153 -3.8638 0.3574 O 0 0 0 0 0 0 4.3831 -4.5145 -3.6634 S 0 0 0 0 0 0 3.2733 -3.4719 -2.6654 C 0 0 0 0 0 0 3.9635 -2.2188 -2.1119 C 0 0 0 0 0 0 5.0933 -1.9134 -2.4996 O 0 0 0 0 0 0 3.2123 -1.4026 -1.1144 C 0 0 0 0 0 0 1.9070 -1.7435 -0.6831 C 0 0 0 0 0 0 1.2481 -0.9595 0.2842 C 0 0 0 0 0 0 1.8790 0.1702 0.8357 C 0 0 0 0 0 0 3.1744 0.5366 0.3897 C 0 0 0 0 0 0 3.8306 -0.2527 -0.5723 C 0 0 0 0 0 0 3.8158 1.6464 0.8893 O 0 0 0 0 0 0 2.9616 2.5627 1.5648 C 0 0 0 0 0 0 2.0479 1.7932 2.5314 C 0 0 0 0 0 0 1.2175 0.9018 1.7951 O 0 0 0 0 0 0 8.2398 -8.9371 3.4986 O 0 0 0 0 0 0 7.9497 -7.5707 -0.8282 H 0 0 0 0 0 0 9.2339 -8.4163 1.1231 H 0 0 0 0 0 0 5.6234 -8.4221 3.4899 H 0 0 0 0 0 0 4.3486 -7.5675 1.5432 H 0 0 0 0 0 0 7.5624 -5.2824 -1.3354 H 0 0 0 0 0 0 6.5545 -4.0503 -2.0319 H 0 0 0 0 0 0 8.1237 -2.9536 0.6093 H 0 0 0 0 0 0 7.0226 -2.2405 -0.5697 H 0 0 0 0 0 0 6.0066 -1.1521 1.1665 H 0 0 0 0 0 0 6.7650 -2.1713 2.3870 H 0 0 0 0 0 0 4.0638 -2.4470 1.5551 H 0 0 0 0 0 0 5.0024 -3.6760 2.4051 H 0 0 0 0 0 0 2.8745 -4.0632 -1.8411 H 0 0 0 0 0 0 2.4334 -3.1614 -3.2856 H 0 0 0 0 0 0 1.3899 -2.6079 -1.0720 H 0 0 0 0 0 0 0.2567 -1.2307 0.6165 H 0 0 0 0 0 0 4.8237 0.0319 -0.8911 H 0 0 0 0 0 0 3.5743 3.2805 2.1102 H 0 0 0 0 0 0 2.3728 3.1253 0.8387 H 0 0 0 0 0 0 2.6372 1.2340 3.2595 H 0 0 0 0 0 0 1.4162 2.4846 3.0893 H 0 0 0 0 0 0 7.7167 -9.1235 4.2628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 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 19 1 0 0 0 11 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 18 1 0 0 0 13 15 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 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00928752 > 13_R_18_12_15_14 > 15.8157 > 0.000124759 > 1 > 13_R_18_12_15_14 $$$$ ZINC00932503 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -10.7067 5.0937 5.4614 C 0 0 0 0 0 0 -10.3749 4.0195 6.3084 C 0 0 0 0 0 0 -9.5697 2.9685 5.8298 C 0 0 0 0 0 0 -9.0952 2.9834 4.5015 C 0 0 0 0 0 0 -9.4199 4.0689 3.6520 C 0 0 0 0 0 0 -10.2294 5.1233 4.1369 C 0 0 0 0 0 0 -8.8476 4.0310 2.3568 N 0 0 0 0 0 0 -8.9843 4.8406 1.2972 C 0 0 0 0 0 0 -9.7501 5.7993 1.2413 O 0 0 0 0 0 0 -8.1337 4.4849 0.0788 C 0 0 0 0 0 0 -6.5479 3.6920 0.5104 S 0 0 0 0 0 0 -6.0560 3.1355 -1.0912 C 0 0 0 0 0 0 -6.5743 3.5440 -2.2437 N 0 0 0 0 0 0 -5.9147 2.7915 -3.2045 N 0 0 0 0 0 0 -5.0569 1.9746 -2.6639 N 0 0 0 0 0 0 -5.1208 2.2028 -1.3331 N 0 0 0 0 0 0 -4.3926 1.4995 -0.3451 C 0 0 0 0 0 0 -3.6343 2.1843 0.6311 C 0 0 0 0 0 0 -2.9377 1.4637 1.6199 C 0 0 0 0 0 0 -2.9848 0.0575 1.6373 C 0 0 0 0 0 0 -3.7035 -0.6360 0.6286 C 0 0 0 0 0 0 -4.4074 0.0887 -0.3514 C 0 0 0 0 0 0 -3.7517 -2.0108 0.6016 O 0 0 0 0 0 0 -2.7691 -2.6510 1.4085 C 0 0 0 0 0 0 -2.7200 -1.9764 2.7884 C 0 0 0 0 0 0 -2.3249 -0.6174 2.6375 O 0 0 0 0 0 0 -8.3426 1.9584 4.0366 N 0 0 0 0 0 0 -8.9694 0.9193 3.2183 C 0 0 0 0 0 0 -7.9771 0.3089 2.2151 C 0 0 0 0 0 0 -6.7121 -0.1865 2.9272 C 0 0 0 0 0 0 -6.0940 0.9593 3.7392 C 0 0 0 0 0 0 -7.1182 1.5494 4.7236 C 0 0 0 0 0 0 -11.3234 5.9020 5.8274 H 0 0 0 0 0 0 -10.7402 3.9997 7.3248 H 0 0 0 0 0 0 -9.3288 2.1430 6.4826 H 0 0 0 0 0 0 -10.4870 5.9683 3.5170 H 0 0 0 0 0 0 -8.1969 3.2625 2.2555 H 0 0 0 0 0 0 -7.9396 5.3864 -0.5036 H 0 0 0 0 0 0 -8.7193 3.8150 -0.5515 H 0 0 0 0 0 0 -3.5930 3.2642 0.6344 H 0 0 0 0 0 0 -2.3754 1.9896 2.3777 H 0 0 0 0 0 0 -4.9655 -0.4434 -1.1083 H 0 0 0 0 0 0 -3.0274 -3.7053 1.5094 H 0 0 0 0 0 0 -1.7961 -2.6018 0.9174 H 0 0 0 0 0 0 -3.6926 -2.0271 3.2804 H 0 0 0 0 0 0 -2.0033 -2.4833 3.4347 H 0 0 0 0 0 0 -9.3544 0.1412 3.8793 H 0 0 0 0 0 0 -9.8323 1.3244 2.6866 H 0 0 0 0 0 0 -7.7093 1.0515 1.4637 H 0 0 0 0 0 0 -8.4510 -0.5136 1.6782 H 0 0 0 0 0 0 -5.9964 -0.5726 2.2032 H 0 0 0 0 0 0 -6.9627 -1.0146 3.5910 H 0 0 0 0 0 0 -5.7441 1.7415 3.0641 H 0 0 0 0 0 0 -5.2155 0.6051 4.2797 H 0 0 0 0 0 0 -6.6805 2.4048 5.2414 H 0 0 0 0 0 0 -7.3679 0.8129 5.4888 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 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 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 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 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 25 45 1 0 0 0 25 46 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00932503 > 10.2154 > 0.00011744 > 1 $$$$ ZINC00932895 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.4702 1.9374 -2.9041 C 0 0 0 0 0 0 0.9993 1.3095 -1.6244 C 0 0 0 0 0 0 1.3042 -0.0680 -1.6077 C 0 0 0 0 0 0 1.7947 -0.6729 -0.4369 C 0 0 0 0 0 0 1.9830 0.0970 0.7243 C 0 0 0 0 0 0 1.6790 1.4736 0.7101 C 0 0 0 0 0 0 1.1824 2.1024 -0.4641 C 0 0 0 0 0 0 0.8881 3.4205 -0.4893 N 0 0 0 0 0 0 1.0705 4.1468 0.6242 C 0 0 0 0 0 0 1.5570 3.6177 1.8356 C 0 0 0 0 0 0 1.8670 2.2459 1.8724 C 0 0 0 0 0 0 1.7461 4.4843 3.0680 C 0 0 0 0 0 0 0.6516 5.8552 0.4681 S 0 0 0 0 0 0 0.0609 6.0721 -1.2461 C 0 0 0 0 0 0 -0.3585 7.4967 -1.6047 C 0 0 0 0 0 0 -0.9011 7.7061 -2.6871 O 0 0 0 0 0 0 -0.1095 8.4462 -0.6859 N 0 0 0 0 0 0 -0.3868 9.8380 -0.7254 C 0 0 0 0 0 0 -0.4433 10.5229 0.5087 C 0 0 0 0 0 0 -0.7047 11.9070 0.5452 C 0 0 0 0 0 0 -0.9082 12.6105 -0.6569 C 0 0 0 0 0 0 -0.8228 11.9470 -1.8948 C 0 0 0 0 0 0 -0.5639 10.5627 -1.9303 C 0 0 0 0 0 0 -1.2520 14.3693 -0.6116 S 0 0 0 0 0 0 -0.7461 14.9065 0.6599 O 0 0 0 0 0 0 -0.8343 14.9562 -1.8929 O 0 0 0 0 0 0 -2.9783 14.4569 -0.5504 N 0 0 0 0 0 0 -3.7594 14.1571 -1.7636 C 0 0 0 0 0 0 -4.3636 12.7413 -1.6990 C 0 0 0 0 0 0 -5.0981 12.5750 -0.4926 O 0 0 0 0 0 0 -4.2756 12.7171 0.6582 C 0 0 0 0 0 0 -3.6739 14.1336 0.7073 C 0 0 0 0 0 0 -0.5137 2.3743 -2.7297 H 0 0 0 0 0 0 1.1387 2.7319 -3.2374 H 0 0 0 0 0 0 0.3807 1.2079 -3.7089 H 0 0 0 0 0 0 1.1627 -0.6681 -2.4953 H 0 0 0 0 0 0 2.0262 -1.7298 -0.4319 H 0 0 0 0 0 0 2.3600 -0.3730 1.6209 H 0 0 0 0 0 0 2.2431 1.7915 2.7767 H 0 0 0 0 0 0 0.7970 4.9298 3.3683 H 0 0 0 0 0 0 2.1287 3.9068 3.9098 H 0 0 0 0 0 0 2.4530 5.2889 2.8619 H 0 0 0 0 0 0 0.8468 5.7609 -1.9348 H 0 0 0 0 0 0 -0.7879 5.4084 -1.4136 H 0 0 0 0 0 0 0.2760 8.0794 0.1732 H 0 0 0 0 0 0 -0.2933 9.9921 1.4379 H 0 0 0 0 0 0 -0.7521 12.4345 1.4868 H 0 0 0 0 0 0 -0.9571 12.5034 -2.8110 H 0 0 0 0 0 0 -0.4965 10.0786 -2.8936 H 0 0 0 0 0 0 -4.5626 14.8899 -1.8454 H 0 0 0 0 0 0 -3.1439 14.2754 -2.6560 H 0 0 0 0 0 0 -3.5922 11.9748 -1.7720 H 0 0 0 0 0 0 -5.0357 12.5859 -2.5433 H 0 0 0 0 0 0 -3.4976 11.9537 0.6558 H 0 0 0 0 0 0 -4.8821 12.5405 1.5467 H 0 0 0 0 0 0 -2.9998 14.2396 1.5578 H 0 0 0 0 0 0 -4.4723 14.8612 0.8558 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 7 2 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 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00932895 > -44.083 > 9.22133e-05 > 1 $$$$ ZINC00933334 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.3603 -7.8733 1.7578 C 0 0 0 0 0 0 -3.6906 -9.0739 2.0626 C 0 0 0 0 0 0 -2.2829 -9.1056 2.0881 C 0 0 0 0 0 0 -1.5430 -7.9422 1.8042 C 0 0 0 0 0 0 -2.2097 -6.7387 1.4840 C 0 0 0 0 0 0 -3.6221 -6.7076 1.4737 C 0 0 0 0 0 0 -1.4166 -5.4770 1.1810 C 0 0 0 0 0 0 -0.4991 -5.5347 0.0173 N 0 0 1 0 0 0 -1.0627 -5.6393 -1.3562 C 0 0 0 0 0 0 -2.4742 -5.1917 -1.6794 C 0 0 0 0 0 0 -2.1090 -6.6587 -1.7507 C 0 0 0 0 0 0 0.9827 -4.6384 0.1702 S 0 0 0 0 0 0 1.8477 -4.9807 -0.9688 O 0 0 0 0 0 0 1.4720 -4.7804 1.5496 O 0 0 0 0 0 0 0.4235 -2.9494 -0.0480 C 0 0 0 0 0 0 0.1233 -2.1602 1.0822 C 0 0 0 0 0 0 -0.3210 -0.8326 0.9081 C 0 0 0 0 0 0 -0.4577 -0.3086 -0.3936 C 0 0 0 0 0 0 -0.1573 -1.0966 -1.5237 C 0 0 0 0 0 0 0.2893 -2.4231 -1.3495 C 0 0 0 0 0 0 -1.0059 1.3822 -0.6118 S 0 0 0 0 0 0 -1.4677 1.5612 -1.9954 O 0 0 0 0 0 0 -1.8592 1.7338 0.5309 O 0 0 0 0 0 0 0.4493 2.2741 -0.4286 N 0 0 2 0 0 0 1.5148 2.1840 -1.4281 C 0 0 0 0 0 0 2.6866 1.3384 -0.8915 C 0 0 0 0 0 0 3.8402 1.2863 -1.9055 C 0 0 0 0 0 0 4.3080 2.6990 -2.2926 C 0 0 0 0 0 0 3.1394 3.5460 -2.8228 C 0 0 0 0 0 0 1.9820 3.5988 -1.8126 C 0 0 0 0 0 0 -0.1913 -7.9866 1.8499 F 0 0 0 0 0 0 -5.4409 -7.8472 1.7420 H 0 0 0 0 0 0 -4.2544 -9.9693 2.2810 H 0 0 0 0 0 0 -1.7629 -10.0212 2.3280 H 0 0 0 0 0 0 -4.1468 -5.7929 1.2400 H 0 0 0 0 0 0 -0.8375 -5.2883 2.0846 H 0 0 0 0 0 0 -2.0746 -4.6144 1.0851 H 0 0 0 0 0 0 -0.2931 -5.4614 -2.1046 H 0 0 0 0 0 0 -3.1498 -4.8937 -0.8826 H 0 0 0 0 0 0 -2.6268 -4.6717 -2.6233 H 0 0 0 0 0 0 -2.0171 -7.0988 -2.7419 H 0 0 0 0 0 0 -2.5146 -7.3308 -1.0021 H 0 0 0 0 0 0 0.2387 -2.5758 2.0734 H 0 0 0 0 0 0 -0.5589 -0.2132 1.7614 H 0 0 0 0 0 0 -0.2671 -0.6766 -2.5137 H 0 0 0 0 0 0 0.5306 -3.0401 -2.2036 H 0 0 0 0 0 0 0.7557 2.3171 0.5406 H 0 0 0 0 0 0 1.1142 1.7071 -2.3250 H 0 0 0 0 0 0 3.0541 1.7596 0.0454 H 0 0 0 0 0 0 2.3589 0.3231 -0.6671 H 0 0 0 0 0 0 3.5178 0.7501 -2.7993 H 0 0 0 0 0 0 4.6746 0.7189 -1.4914 H 0 0 0 0 0 0 5.0946 2.6375 -3.0459 H 0 0 0 0 0 0 4.7521 3.1895 -1.4251 H 0 0 0 0 0 0 2.7814 3.1282 -3.7649 H 0 0 0 0 0 0 3.4827 4.5567 -3.0467 H 0 0 0 0 0 0 1.1498 4.1633 -2.2365 H 0 0 0 0 0 0 2.3020 4.1435 -0.9231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 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 12 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 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 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC00933334 > 7.98176 > 7.58292e-05 > 1 > 8_S_12_9_7 > 24_S_21_25_47 $$$$ ZINC00936921 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.9154 4.8199 5.9013 C 0 0 0 0 0 0 -2.9661 4.1507 5.0141 C 0 0 0 0 0 0 -2.4159 3.9973 3.7153 O 0 0 0 0 0 0 -3.1990 3.4378 2.7266 C 0 0 0 0 0 0 -4.5032 2.9323 2.9492 C 0 0 0 0 0 0 -5.2277 2.3314 1.9043 C 0 0 0 0 0 0 -4.6780 2.2550 0.6061 C 0 0 0 0 0 0 -3.3909 2.7861 0.3787 C 0 0 0 0 0 0 -2.6334 3.3467 1.4353 C 0 0 0 0 0 0 -1.3422 3.8046 1.2784 O 0 0 0 0 0 0 -0.6166 3.3792 0.1337 C 0 0 0 0 0 0 0.8585 3.7196 0.3467 C 0 0 0 0 0 0 -5.4062 1.5381 -0.5380 C 0 0 1 0 0 0 -5.1458 2.0264 -1.4784 H 0 0 0 0 0 0 -4.9776 0.0645 -0.6394 C 0 0 0 0 0 0 -5.8706 -0.9528 -0.4824 C 0 0 0 0 0 0 -7.2125 -0.6811 -0.2225 N 0 0 0 0 0 0 -7.7088 0.6160 -0.2534 C 0 0 0 0 0 0 -6.8544 1.6224 -0.4132 N 0 0 0 0 0 0 -7.5769 2.7683 -0.4397 N 0 0 0 0 0 0 -8.8260 2.4126 -0.2800 N 0 0 0 0 0 0 -8.9573 1.0335 -0.1553 N 0 0 0 0 0 0 -5.5466 -2.4348 -0.6083 C 0 0 0 0 0 0 -3.5976 -0.1958 -1.0244 C 0 0 0 0 0 0 -3.1657 -0.0518 -2.1663 O 0 0 0 0 0 0 -2.8527 -0.5591 0.0310 N 0 0 0 0 0 0 -1.4420 -0.6495 0.1110 C 0 0 0 0 0 0 -0.6286 -1.0641 -0.9687 C 0 0 0 0 0 0 0.7693 -1.1142 -0.8185 C 0 0 0 0 0 0 1.3571 -0.7592 0.4092 C 0 0 0 0 0 0 0.5484 -0.3604 1.4907 C 0 0 0 0 0 0 -0.8603 -0.3065 1.3513 C 0 0 0 0 0 0 -1.7181 0.0717 2.3640 O 0 0 0 0 0 0 -1.1612 0.7427 3.4859 C 0 0 0 0 0 0 -1.6390 5.7974 5.5053 H 0 0 0 0 0 0 -2.2907 4.9614 6.9147 H 0 0 0 0 0 0 -1.0107 4.2145 5.9578 H 0 0 0 0 0 0 -3.8647 4.7686 4.9774 H 0 0 0 0 0 0 -3.2326 3.1791 5.4327 H 0 0 0 0 0 0 -4.9660 2.9749 3.9225 H 0 0 0 0 0 0 -6.2082 1.9308 2.1185 H 0 0 0 0 0 0 -2.9765 2.7177 -0.6159 H 0 0 0 0 0 0 -0.7188 2.3033 -0.0167 H 0 0 0 0 0 0 -0.9903 3.8847 -0.7577 H 0 0 0 0 0 0 1.4572 3.4124 -0.5107 H 0 0 0 0 0 0 0.9946 4.7919 0.4877 H 0 0 0 0 0 0 1.2490 3.2120 1.2287 H 0 0 0 0 0 0 -7.8940 -1.4204 -0.1343 H 0 0 0 0 0 0 -4.8182 -2.7360 0.1458 H 0 0 0 0 0 0 -6.4306 -3.0612 -0.4826 H 0 0 0 0 0 0 -5.1262 -2.6524 -1.5917 H 0 0 0 0 0 0 -3.3128 -0.5277 0.9290 H 0 0 0 0 0 0 -1.0630 -1.3436 -1.9175 H 0 0 0 0 0 0 1.3889 -1.4255 -1.6472 H 0 0 0 0 0 0 2.4308 -0.7977 0.5241 H 0 0 0 0 0 0 1.0324 -0.1034 2.4201 H 0 0 0 0 0 0 -1.9663 1.0934 4.1311 H 0 0 0 0 0 0 -0.5332 0.0771 4.0787 H 0 0 0 0 0 0 -0.5804 1.6154 3.1823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC00936921 > 13_S_19_15_7_14 > 27.6794 > 6.6819e-05 > 1 > 13_S_19_15_7_14 $$$$ ZINC00948873 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.8312 7.2505 -1.3678 C 0 0 0 0 0 0 2.6138 5.9952 -0.5483 C 0 0 0 0 0 0 2.1761 6.0835 0.7907 C 0 0 0 0 0 0 1.9793 4.9118 1.5480 C 0 0 0 0 0 0 2.2226 3.6527 0.9643 C 0 0 0 0 0 0 2.6685 3.5592 -0.3694 C 0 0 0 0 0 0 2.8609 4.7321 -1.1260 C 0 0 0 0 0 0 1.9354 2.1671 1.9275 S 0 0 0 0 0 0 2.5329 2.3889 3.2566 O 0 0 0 0 0 0 2.3748 1.0061 1.1366 O 0 0 0 0 0 0 0.1216 2.1504 2.1001 C 0 0 0 0 0 0 -0.7122 1.6667 1.0476 C 0 0 0 0 0 0 -2.1175 1.7709 1.1876 C 0 0 0 0 0 0 -2.6802 2.3252 2.3487 C 0 0 0 0 0 0 -1.8716 2.8100 3.3910 C 0 0 0 0 0 0 -0.4634 2.7243 3.2680 C 0 0 0 0 0 0 0.3064 3.2143 4.2897 O 0 0 0 0 0 0 -2.5478 3.4330 4.6147 C 0 0 0 0 0 0 -3.3335 4.6982 4.2327 C 0 0 0 0 0 0 -3.4392 2.4164 5.3463 C 0 0 0 0 0 0 -2.9473 1.4034 0.1987 N 0 0 0 0 0 0 -3.9836 2.4569 -0.6814 S 0 0 0 0 0 0 -3.9377 1.9509 -2.0601 O 0 0 0 0 0 0 -5.2355 2.5187 0.0865 O 0 0 0 0 0 0 -3.1232 4.0281 -0.5900 C 0 0 0 0 0 0 -3.5511 5.0085 0.3256 C 0 0 0 0 0 0 -2.8282 6.2116 0.4465 C 0 0 0 0 0 0 -1.6803 6.4296 -0.3448 C 0 0 0 0 0 0 -1.2559 5.4422 -1.2606 C 0 0 0 0 0 0 -1.9810 4.2401 -1.3863 C 0 0 0 0 0 0 -0.9098 7.7256 -0.2042 C 0 0 0 0 0 0 -0.1280 1.0761 -0.2372 C 0 0 0 0 0 0 3.8741 7.3231 -1.6780 H 0 0 0 0 0 0 2.2077 7.2330 -2.2621 H 0 0 0 0 0 0 2.5844 8.1478 -0.7994 H 0 0 0 0 0 0 1.9918 7.0464 1.2454 H 0 0 0 0 0 0 1.6441 4.9745 2.5735 H 0 0 0 0 0 0 2.8685 2.5903 -0.8041 H 0 0 0 0 0 0 3.2064 4.6583 -2.1476 H 0 0 0 0 0 0 -3.7560 2.3962 2.4324 H 0 0 0 0 0 0 1.2259 2.9437 4.2216 H 0 0 0 0 0 0 -1.7895 3.7456 5.3321 H 0 0 0 0 0 0 -4.1520 4.4784 3.5472 H 0 0 0 0 0 0 -3.7627 5.1732 5.1152 H 0 0 0 0 0 0 -2.6823 5.4285 3.7512 H 0 0 0 0 0 0 -4.2632 2.0697 4.7225 H 0 0 0 0 0 0 -2.8616 1.5427 5.6502 H 0 0 0 0 0 0 -3.8707 2.8520 6.2477 H 0 0 0 0 0 0 -2.6133 0.6647 -0.3977 H 0 0 0 0 0 0 -4.4222 4.8251 0.9379 H 0 0 0 0 0 0 -3.1556 6.9621 1.1521 H 0 0 0 0 0 0 -0.3741 5.5996 -1.8656 H 0 0 0 0 0 0 -1.6642 3.4732 -2.0778 H 0 0 0 0 0 0 -1.5753 8.5792 -0.3357 H 0 0 0 0 0 0 -0.4590 7.7908 0.7862 H 0 0 0 0 0 0 -0.1152 7.7997 -0.9467 H 0 0 0 0 0 0 0.3109 0.0985 -0.0346 H 0 0 0 0 0 0 0.6416 1.7226 -0.6513 H 0 0 0 0 0 0 -0.8540 0.9400 -1.0367 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 7 2 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 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 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 32 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00948873 > 18.1575 > 8.30429e-05 > 1 $$$$ ZINC00949347 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.8951 1.1112 1.6897 C 0 0 0 0 0 0 -0.2431 1.4407 0.7133 C 0 0 1 0 0 0 -1.0491 0.7259 0.8891 H 0 0 0 0 0 0 -0.8300 2.8503 0.9809 C 0 0 0 0 0 0 -2.0165 3.2009 0.0564 C 0 0 0 0 0 0 -1.7472 2.7757 -1.3529 C 0 0 0 0 0 0 -0.7539 1.9040 -1.7122 C 0 0 0 0 0 0 -0.7499 1.6007 -3.4279 S 0 0 0 0 0 0 -2.1108 2.7070 -3.5850 C 0 0 0 0 0 0 -2.5214 3.2243 -2.4227 N 0 0 0 0 0 0 -2.7113 2.9693 -4.8379 N 0 0 0 0 0 0 -3.6520 3.8715 -5.1576 C 0 0 0 0 0 0 -4.0817 4.7527 -4.4166 O 0 0 0 0 0 0 -4.0901 3.8194 -6.5950 C 0 0 0 0 0 0 -4.2316 2.5833 -7.2733 C 0 0 0 0 0 0 -4.6521 2.5543 -8.6189 C 0 0 0 0 0 0 -4.9407 3.7604 -9.2862 C 0 0 0 0 0 0 -4.8280 4.9928 -8.6168 C 0 0 0 0 0 0 -4.4072 5.0197 -7.2719 C 0 0 0 0 0 0 -5.4507 3.7409 -11.0050 S 0 0 0 0 0 0 -5.3842 2.3687 -11.5303 O 0 0 0 0 0 0 -6.6818 4.5371 -11.1274 O 0 0 0 0 0 0 -4.1899 4.6459 -11.8273 N 0 0 0 0 0 0 -4.6900 5.8123 -12.5635 C 0 0 0 0 0 0 -3.6370 6.5065 -13.4335 C 0 0 0 0 0 0 -2.3824 6.7673 -12.6072 C 0 0 0 0 0 0 -1.9117 5.4698 -11.9843 C 0 0 0 0 0 0 -2.8489 4.4514 -11.6553 C 0 0 0 0 0 0 -2.3431 3.2246 -11.1591 C 0 0 0 0 0 0 -0.9646 3.0327 -10.9498 C 0 0 0 0 0 0 -0.0567 4.0635 -11.2442 C 0 0 0 0 0 0 -0.5311 5.2783 -11.7679 C 0 0 0 0 0 0 0.2072 1.2754 -0.7589 C 0 0 0 0 0 0 1.7305 1.8029 1.5762 H 0 0 0 0 0 0 0.5553 1.1682 2.7243 H 0 0 0 0 0 0 1.2741 0.1020 1.5249 H 0 0 0 0 0 0 -0.0405 3.5857 0.8198 H 0 0 0 0 0 0 -1.1349 2.9548 2.0226 H 0 0 0 0 0 0 -2.2252 4.2703 0.1033 H 0 0 0 0 0 0 -2.9150 2.6989 0.4158 H 0 0 0 0 0 0 -2.3842 2.4039 -5.6013 H 0 0 0 0 0 0 -4.0363 1.6485 -6.7677 H 0 0 0 0 0 0 -4.7613 1.6157 -9.1434 H 0 0 0 0 0 0 -5.0648 5.9065 -9.1422 H 0 0 0 0 0 0 -4.3254 5.9664 -6.7547 H 0 0 0 0 0 0 -5.5254 5.5031 -13.1941 H 0 0 0 0 0 0 -5.0949 6.5227 -11.8413 H 0 0 0 0 0 0 -4.0306 7.4361 -13.8457 H 0 0 0 0 0 0 -3.3887 5.8667 -14.2819 H 0 0 0 0 0 0 -2.5893 7.4840 -11.8118 H 0 0 0 0 0 0 -1.6003 7.1940 -13.2359 H 0 0 0 0 0 0 -2.9991 2.3975 -10.9410 H 0 0 0 0 0 0 -0.6046 2.0878 -10.5699 H 0 0 0 0 0 0 1.0024 3.9168 -11.0868 H 0 0 0 0 0 0 0.1720 6.0602 -12.0156 H 0 0 0 0 0 0 0.3353 0.2186 -0.9959 H 0 0 0 0 0 0 1.1828 1.7424 -0.8989 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 33 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 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 41 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 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 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00949347 > 2_S_33_4_1_3 > 5.5489 > 6.54783e-05 > 1 > 2_S_33_4_1_3 $$$$ ZINC01008654 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.7228 0.4652 -1.8587 C 0 0 0 0 0 0 0.3909 0.8847 -1.0145 N 0 0 0 0 0 0 1.6483 0.2700 -1.0158 C 0 0 0 0 0 0 2.1455 -0.8133 -1.7569 C 0 0 0 0 0 0 3.4865 -1.1957 -1.5192 C 0 0 0 0 0 0 4.2925 -0.5160 -0.5624 C 0 0 0 0 0 0 3.7578 0.5807 0.1583 C 0 0 0 0 0 0 2.4240 0.9409 -0.0961 C 0 0 0 0 0 0 1.6248 1.9532 0.4486 N 0 0 0 0 0 0 0.3979 1.9020 -0.1215 C 0 0 0 0 0 0 -0.5443 2.6527 0.1251 O 0 0 0 0 0 0 2.0806 2.8929 1.4674 C 0 0 0 0 0 0 5.6926 -0.8994 -0.3164 C 0 0 0 0 0 0 6.2249 -2.1169 -0.0662 C 0 0 0 0 0 0 5.5127 -3.3889 0.1391 C 0 0 0 0 0 0 4.2968 -3.5592 0.0485 O 0 0 0 0 0 0 6.3534 -4.3986 0.4435 N 0 0 0 0 0 0 7.6449 -4.0761 0.4132 C 0 0 0 0 0 0 8.5671 -4.8776 0.5613 O 0 0 0 0 0 0 7.9532 -2.4000 0.1151 S 0 0 0 0 0 0 5.8924 -5.7805 0.6472 C 0 0 0 0 0 0 5.5999 -6.0464 2.1279 C 0 0 0 0 0 0 5.7829 -5.1576 2.9600 O 0 0 0 0 0 0 5.1665 -7.2845 2.4177 N 0 0 0 0 0 0 4.8023 -7.8361 3.6763 C 0 0 0 0 0 0 4.7884 -9.2418 3.7894 C 0 0 0 0 0 0 4.4187 -9.8626 4.9984 C 0 0 0 0 0 0 4.0450 -9.0830 6.1200 C 0 0 0 0 0 0 4.0472 -7.6804 5.9992 C 0 0 0 0 0 0 4.4170 -7.0571 4.7923 C 0 0 0 0 0 0 3.6693 -9.6042 7.3384 O 0 0 0 0 0 0 3.6740 -11.0154 7.4944 C 0 0 0 0 0 0 -1.6121 1.0727 -1.6819 H 0 0 0 0 0 0 -0.4559 0.5580 -2.9113 H 0 0 0 0 0 0 -0.9808 -0.5742 -1.6555 H 0 0 0 0 0 0 1.5317 -1.3353 -2.4761 H 0 0 0 0 0 0 3.8946 -2.0262 -2.0766 H 0 0 0 0 0 0 4.3479 1.1189 0.8857 H 0 0 0 0 0 0 1.2902 3.5887 1.7545 H 0 0 0 0 0 0 2.3966 2.3568 2.3624 H 0 0 0 0 0 0 2.9228 3.4762 1.0954 H 0 0 0 0 0 0 6.3918 -0.0820 -0.4170 H 0 0 0 0 0 0 4.9911 -5.9803 0.0653 H 0 0 0 0 0 0 6.6389 -6.4965 0.2993 H 0 0 0 0 0 0 5.1401 -7.9230 1.6401 H 0 0 0 0 0 0 5.0694 -9.8617 2.9509 H 0 0 0 0 0 0 4.4296 -10.9405 5.0394 H 0 0 0 0 0 0 3.7586 -7.0732 6.8445 H 0 0 0 0 0 0 4.3893 -5.9788 4.7460 H 0 0 0 0 0 0 2.9738 -11.4945 6.8088 H 0 0 0 0 0 0 4.6714 -11.4300 7.3424 H 0 0 0 0 0 0 3.3645 -11.2658 8.5091 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 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 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 38 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 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 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 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01008654 > 8.36556 > 6.45852e-05 > 1 $$$$ ZINC01024772 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.1694 -2.8330 8.7272 C 0 0 0 0 0 0 3.4325 -1.8040 7.6265 C 0 0 0 0 0 0 2.5729 -0.6943 7.8392 O 0 0 0 0 0 0 2.6242 0.3507 6.9386 C 0 0 0 0 0 0 3.5087 0.4219 5.8335 C 0 0 0 0 0 0 3.4850 1.5296 4.9588 C 0 0 0 0 0 0 2.5786 2.5837 5.2045 C 0 0 0 0 0 0 1.6975 2.5240 6.2996 C 0 0 0 0 0 0 1.7253 1.4114 7.1575 C 0 0 0 0 0 0 0.8824 1.3380 8.2228 O 0 0 0 0 0 0 4.4387 1.5695 3.8372 C 0 0 0 0 0 0 4.2272 1.8242 2.5260 C 0 0 0 0 0 0 2.9450 2.0163 1.8496 C 0 0 0 0 0 0 1.8460 2.0324 2.4022 O 0 0 0 0 0 0 3.0862 2.2101 0.5201 N 0 0 0 0 0 0 4.3838 2.2412 0.0151 C 0 0 0 0 0 0 4.6559 2.4748 -1.2296 N 0 0 0 0 0 0 3.6702 2.6719 -2.2003 C 0 0 0 0 0 0 2.3583 2.5841 -1.8654 C 0 0 0 0 0 0 1.9378 2.2888 -0.4187 C 0 0 1 0 0 0 1.3961 3.1786 -0.0959 H 0 0 0 0 0 0 0.9641 1.1076 -0.2973 C 0 0 0 0 0 0 -0.3486 1.3270 0.1755 C 0 0 0 0 0 0 -1.2559 0.2582 0.2836 C 0 0 0 0 0 0 -0.8542 -1.0392 -0.0786 C 0 0 0 0 0 0 0.4546 -1.2689 -0.5421 C 0 0 0 0 0 0 1.3777 -0.1995 -0.6542 C 0 0 0 0 0 0 2.6769 -0.3608 -1.0865 O 0 0 0 0 0 0 3.0360 -1.5927 -1.6927 C 0 0 0 0 0 0 1.2738 2.7598 -2.8692 C 0 0 0 0 0 0 1.2942 2.2509 -3.9893 O 0 0 0 0 0 0 0.0690 3.6188 -2.5016 C 0 0 0 0 0 0 4.1947 2.9716 -3.5964 C 0 0 0 0 0 0 5.5314 1.9210 1.3548 S 0 0 0 0 0 0 3.3642 -2.4094 9.7126 H 0 0 0 0 0 0 2.1331 -3.1709 8.7058 H 0 0 0 0 0 0 3.8093 -3.7070 8.6055 H 0 0 0 0 0 0 3.2413 -2.2534 6.6507 H 0 0 0 0 0 0 4.4767 -1.4891 7.6608 H 0 0 0 0 0 0 4.2133 -0.3699 5.6337 H 0 0 0 0 0 0 2.5496 3.4432 4.5514 H 0 0 0 0 0 0 1.0002 3.3285 6.4804 H 0 0 0 0 0 0 1.0424 0.5159 8.6663 H 0 0 0 0 0 0 5.4677 1.4413 4.1397 H 0 0 0 0 0 0 -0.6639 2.3166 0.4721 H 0 0 0 0 0 0 -2.2567 0.4330 0.6516 H 0 0 0 0 0 0 -1.5486 -1.8622 0.0074 H 0 0 0 0 0 0 0.7286 -2.2803 -0.7988 H 0 0 0 0 0 0 3.0257 -2.4093 -0.9700 H 0 0 0 0 0 0 2.3753 -1.8362 -2.5260 H 0 0 0 0 0 0 4.0489 -1.5146 -2.0876 H 0 0 0 0 0 0 -0.3531 4.0703 -3.3992 H 0 0 0 0 0 0 -0.7003 3.0058 -2.0337 H 0 0 0 0 0 0 0.3537 4.4172 -1.8173 H 0 0 0 0 0 0 3.7263 3.8661 -4.0075 H 0 0 0 0 0 0 5.2732 3.1337 -3.5893 H 0 0 0 0 0 0 3.9877 2.1355 -4.2655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 34 1 0 0 0 12 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 1 0 0 0 16 17 2 0 0 0 16 34 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 19 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01024772 > 20_R_15_19_22_21 > 19.7163 > 6.45759e-05 > 1 > 20_R_15_19_22_21 $$$$ ZINC01058485 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 3.8548 -3.5633 18.1414 C 0 0 0 0 0 0 3.8787 -3.1495 16.6613 C 0 0 0 0 0 0 2.4400 -2.8848 16.1555 C 0 0 0 0 0 0 2.3754 -1.9602 14.9539 C 0 0 0 0 0 0 3.4989 -1.1877 14.5927 C 0 0 0 0 0 0 3.4090 -0.3300 13.4776 C 0 0 0 0 0 0 2.2025 -0.2492 12.7499 C 0 0 0 0 0 0 1.7903 0.5104 11.5938 C 0 0 0 0 0 0 0.4981 0.2518 11.2384 C 0 0 0 0 0 0 -0.1406 0.9040 10.0908 C 0 0 0 0 0 0 -1.2978 0.6525 9.7476 O 0 0 0 0 0 0 0.6676 1.7806 9.4417 N 0 0 0 0 0 0 2.0121 2.0088 9.8454 C 0 0 0 0 0 0 2.5763 1.4231 10.8681 N 0 0 0 0 0 0 0.1497 2.5684 8.3153 C 0 0 0 0 0 0 0.6497 1.9885 6.9968 C 0 0 0 0 0 0 1.7820 2.2726 6.6162 O 0 0 0 0 0 0 -0.2006 1.1652 6.3620 N 0 0 0 0 0 0 -0.0278 0.4732 5.1325 C 0 0 0 0 0 0 -0.8559 -0.6437 4.8991 C 0 0 0 0 0 0 -0.7527 -1.3654 3.6960 C 0 0 0 0 0 0 0.1722 -0.9727 2.7106 C 0 0 0 0 0 0 1.0038 0.1546 2.9204 C 0 0 0 0 0 0 0.8921 0.8687 4.1310 C 0 0 0 0 0 0 1.9279 0.6151 2.0076 O 0 0 0 0 0 0 2.0815 -0.0974 0.7891 C 0 0 0 0 0 0 -0.3202 -0.9066 12.2421 S 0 0 0 0 0 0 1.1374 -1.0856 13.2275 C 0 0 0 0 0 0 1.1921 -1.9313 14.2997 N 0 0 0 0 0 0 4.7926 -1.3103 15.3741 C 0 0 0 0 0 0 4.6197 -1.9301 16.6439 O 0 0 0 0 0 0 4.5914 -4.2437 15.8394 C 0 0 0 0 0 0 3.2867 -4.4821 18.2899 H 0 0 0 0 0 0 4.8637 -3.7311 18.5195 H 0 0 0 0 0 0 3.4018 -2.7890 18.7616 H 0 0 0 0 0 0 1.8589 -2.3990 16.9401 H 0 0 0 0 0 0 1.9301 -3.8233 15.9341 H 0 0 0 0 0 0 4.2511 0.2698 13.1678 H 0 0 0 0 0 0 2.5503 2.7294 9.2263 H 0 0 0 0 0 0 0.4950 3.6009 8.3922 H 0 0 0 0 0 0 -0.9399 2.6349 8.3120 H 0 0 0 0 0 0 -1.0500 0.9546 6.8655 H 0 0 0 0 0 0 -1.5722 -0.9627 5.6429 H 0 0 0 0 0 0 -1.3858 -2.2243 3.5275 H 0 0 0 0 0 0 0.2216 -1.5507 1.8005 H 0 0 0 0 0 0 1.5266 1.7318 4.2656 H 0 0 0 0 0 0 1.1594 -0.0937 0.2064 H 0 0 0 0 0 0 2.3947 -1.1271 0.9661 H 0 0 0 0 0 0 2.8530 0.3825 0.1872 H 0 0 0 0 0 0 5.2135 -0.3174 15.5347 H 0 0 0 0 0 0 5.5208 -1.8646 14.7813 H 0 0 0 0 0 0 4.5936 -4.0192 14.7727 H 0 0 0 0 0 0 5.6278 -4.3623 16.1566 H 0 0 0 0 0 0 4.0976 -5.2084 15.9591 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 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 29 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 38 1 0 0 0 7 28 2 0 0 0 7 8 1 0 0 0 8 14 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 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 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 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01058485 > -4.54384 > 0.000130229 > 1 $$$$ ZINC01064353 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.3157 1.1662 1.4817 C 0 0 0 0 0 0 1.1190 1.7752 1.0577 C 0 0 0 0 0 0 0.3845 1.2353 -0.0132 C 0 0 0 0 0 0 0.8432 0.0554 -0.6527 C 0 0 0 0 0 0 2.0462 -0.5435 -0.2330 C 0 0 0 0 0 0 2.7911 -0.0017 0.8368 C 0 0 0 0 0 0 3.9934 -0.6744 1.1898 N 0 0 0 0 0 0 4.8387 -0.4798 2.2172 C 0 0 0 0 0 0 4.7056 0.3733 3.0912 O 0 0 0 0 0 0 6.0461 -1.4197 2.2711 C 0 0 0 0 0 0 5.9476 -2.3814 1.2219 O 0 0 0 0 0 0 6.9382 -3.3305 1.0963 C 0 0 0 0 0 0 8.0648 -3.4155 1.9545 C 0 0 0 0 0 0 9.0317 -4.4219 1.7589 C 0 0 0 0 0 0 8.8760 -5.3458 0.7088 C 0 0 0 0 0 0 7.7703 -5.2674 -0.1549 C 0 0 0 0 0 0 6.8047 -4.2645 0.0427 C 0 0 0 0 0 0 5.4418 -4.1839 -1.0152 Cl 0 0 0 0 0 0 10.0965 -6.6299 0.4607 S 0 0 0 0 0 0 10.0608 -7.0390 -0.9504 O 0 0 0 0 0 0 11.3501 -6.2108 1.1036 O 0 0 0 0 0 0 9.4667 -7.9434 1.3854 N 0 0 0 0 0 0 9.5304 -7.9418 2.8486 C 0 0 0 0 0 0 8.2260 -8.6040 3.3000 C 0 0 0 0 0 0 7.8559 -9.5128 2.1300 C 0 0 0 0 0 0 8.3323 -8.7331 0.9034 C 0 0 0 0 0 0 0.1397 -0.5174 -1.6881 O 0 0 0 0 0 0 -1.2047 -0.0647 -1.8064 C 0 0 0 0 0 0 -1.2422 1.4676 -1.6972 C 0 0 0 0 0 0 -0.7724 1.8638 -0.4135 O 0 0 0 0 0 0 2.8503 1.6237 2.2998 H 0 0 0 0 0 0 0.7673 2.6690 1.5510 H 0 0 0 0 0 0 2.3842 -1.4349 -0.7406 H 0 0 0 0 0 0 4.2686 -1.4454 0.5966 H 0 0 0 0 0 0 6.9544 -0.8246 2.1667 H 0 0 0 0 0 0 6.0608 -1.9106 3.2454 H 0 0 0 0 0 0 8.2134 -2.7218 2.7681 H 0 0 0 0 0 0 9.8952 -4.4902 2.4055 H 0 0 0 0 0 0 7.6695 -5.9762 -0.9637 H 0 0 0 0 0 0 10.4024 -8.5183 3.1608 H 0 0 0 0 0 0 9.6382 -6.9308 3.2429 H 0 0 0 0 0 0 7.4543 -7.8452 3.4368 H 0 0 0 0 0 0 8.3326 -9.1463 4.2401 H 0 0 0 0 0 0 6.7921 -9.7499 2.0941 H 0 0 0 0 0 0 8.4061 -10.4522 2.2039 H 0 0 0 0 0 0 7.5495 -8.0663 0.5418 H 0 0 0 0 0 0 8.6357 -9.3803 0.0788 H 0 0 0 0 0 0 -1.6025 -0.3873 -2.7686 H 0 0 0 0 0 0 -1.8200 -0.5240 -1.0314 H 0 0 0 0 0 0 -0.6297 1.9272 -2.4743 H 0 0 0 0 0 0 -2.2604 1.8337 -1.8290 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 30 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 33 1 0 0 0 6 7 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 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 19 1 0 0 0 16 17 1 0 0 0 16 39 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 26 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 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01064353 > 9.80212 > 0.000109229 > 1 $$$$ ZINC01065380 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -1.2242 -2.2309 -1.1201 C 0 0 0 0 0 0 -0.6384 -0.9861 -1.4721 O 0 0 0 0 0 0 -1.4747 0.0758 -1.7473 C 0 0 0 0 0 0 -2.8860 -0.0343 -1.7911 C 0 0 0 0 0 0 -3.6832 1.0902 -2.0651 C 0 0 0 0 0 0 -3.0878 2.3510 -2.2840 C 0 0 0 0 0 0 -1.6817 2.4563 -2.2755 C 0 0 0 0 0 0 -0.8679 1.3274 -2.0052 C 0 0 0 0 0 0 0.5102 1.3751 -1.9670 O 0 0 0 0 0 0 1.1561 2.5880 -2.3232 C 0 0 0 0 0 0 -3.9275 3.5671 -2.5471 C 0 0 0 0 0 0 -3.5460 4.4102 -3.3561 O 0 0 0 0 0 0 -5.0191 3.6271 -1.7550 N 0 0 0 0 0 0 -6.0484 4.5174 -1.6737 C 0 0 0 0 0 0 -6.3864 5.7943 -2.7046 S 0 0 0 0 0 0 -6.8167 4.1269 -0.6196 N 0 0 0 0 0 0 -8.0140 4.6470 -0.0528 C 0 0 0 0 0 0 -8.3121 6.0266 0.0501 C 0 0 0 0 0 0 -9.4993 6.4532 0.6751 C 0 0 0 0 0 0 -10.3857 5.5091 1.2254 C 0 0 0 0 0 0 -10.0774 4.1374 1.1628 C 0 0 0 0 0 0 -8.8932 3.7022 0.5355 C 0 0 0 0 0 0 -8.6089 2.3807 0.5256 N 0 0 0 0 0 0 -8.8921 1.5089 -0.6057 C 0 0 0 0 0 0 -7.5928 0.9806 -1.2419 C 0 0 0 0 0 0 -6.6245 0.4727 -0.2360 N 0 0 0 0 0 0 -6.4863 1.2341 1.0294 C 0 0 0 0 0 0 -7.8431 1.7193 1.5713 C 0 0 0 0 0 0 -6.2507 -1.2086 -0.2333 S 0 0 0 0 0 0 -6.1860 -1.6432 -1.6330 O 0 0 0 0 0 0 -5.1069 -1.4058 0.6641 O 0 0 0 0 0 0 -7.7190 -1.9480 0.5331 C 0 0 0 0 0 0 -0.4355 -2.9443 -0.8822 H 0 0 0 0 0 0 -1.8620 -2.1390 -0.2396 H 0 0 0 0 0 0 -1.8044 -2.6453 -1.9456 H 0 0 0 0 0 0 -3.3862 -0.9762 -1.6213 H 0 0 0 0 0 0 -4.7541 0.9620 -2.1149 H 0 0 0 0 0 0 -1.2471 3.4256 -2.4701 H 0 0 0 0 0 0 2.2356 2.4411 -2.2943 H 0 0 0 0 0 0 0.8932 2.8989 -3.3353 H 0 0 0 0 0 0 0.9143 3.3886 -1.6231 H 0 0 0 0 0 0 -5.0318 2.8609 -1.1059 H 0 0 0 0 0 0 -6.6440 3.2049 -0.2504 H 0 0 0 0 0 0 -7.6374 6.7753 -0.3362 H 0 0 0 0 0 0 -9.7243 7.5086 0.7364 H 0 0 0 0 0 0 -11.2957 5.8378 1.7063 H 0 0 0 0 0 0 -10.7527 3.4186 1.6030 H 0 0 0 0 0 0 -9.5073 0.6763 -0.2621 H 0 0 0 0 0 0 -9.4847 2.0409 -1.3529 H 0 0 0 0 0 0 -7.1190 1.7594 -1.8341 H 0 0 0 0 0 0 -7.8388 0.1958 -1.9586 H 0 0 0 0 0 0 -5.8158 2.0755 0.8660 H 0 0 0 0 0 0 -5.9946 0.6217 1.7867 H 0 0 0 0 0 0 -7.6912 2.3963 2.4142 H 0 0 0 0 0 0 -8.4202 0.8764 1.9539 H 0 0 0 0 0 0 -8.5929 -1.7231 -0.0722 H 0 0 0 0 0 0 -7.5688 -3.0254 0.5702 H 0 0 0 0 0 0 -7.8321 -1.5610 1.5420 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC01065380 > -28.4871 > 9.71976e-05 > 1 $$$$ ZINC01070584 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.2507 -0.1344 -0.0904 C 0 0 0 0 0 0 0.0981 1.3865 -0.0428 C 0 0 0 0 0 0 1.3961 1.9578 0.0031 O 0 0 0 0 0 0 1.5166 3.3296 -0.0786 C 0 0 0 0 0 0 0.4201 4.2243 0.0017 C 0 0 0 0 0 0 0.6195 5.6199 -0.0709 C 0 0 0 0 0 0 1.9281 6.1281 -0.2133 C 0 0 0 0 0 0 3.0227 5.2490 -0.2930 C 0 0 0 0 0 0 2.8192 3.8556 -0.2434 C 0 0 0 0 0 0 3.9030 3.0165 -0.3023 O 0 0 0 0 0 0 4.1688 2.3483 -1.4499 C 0 0 0 0 0 0 3.5520 2.5119 -2.5061 O 0 0 0 0 0 0 5.3100 1.3952 -1.3111 C 0 0 0 0 0 0 5.9824 1.2012 -0.0808 C 0 0 0 0 0 0 7.0554 0.2927 0.0170 C 0 0 0 0 0 0 7.4799 -0.4434 -1.1162 C 0 0 0 0 0 0 6.8086 -0.2495 -2.3385 C 0 0 0 0 0 0 5.7358 0.6576 -2.4381 C 0 0 0 0 0 0 8.5171 -1.3500 -1.1105 O 0 0 0 0 0 0 9.2085 -1.5687 0.1101 C 0 0 0 0 0 0 -0.5731 6.5698 0.0125 C 0 0 1 0 0 0 -1.4783 5.9627 0.0652 H 0 0 0 0 0 0 -0.5148 7.4146 1.3028 C 0 0 0 0 0 0 -1.6174 8.4744 1.3491 C 0 0 0 0 0 0 -2.1297 8.7973 2.4155 O 0 0 0 0 0 0 -1.9736 9.0508 0.1945 N 0 0 0 0 0 0 -1.4735 8.6742 -1.0762 C 0 0 0 0 0 0 -0.7565 7.4519 -1.2233 C 0 0 0 0 0 0 -0.2862 7.0574 -2.5019 C 0 0 0 0 0 0 -0.5343 7.9114 -3.5875 C 0 0 0 0 0 0 -1.2248 9.0958 -3.4381 C 0 0 0 0 0 0 -1.7175 9.5104 -2.1911 C 0 0 0 0 0 0 -1.3276 9.7176 -4.6400 O 0 0 0 0 0 0 -0.6735 8.8825 -5.5612 C 0 0 0 0 0 0 -0.1835 7.7515 -4.8881 O 0 0 0 0 0 0 0.8161 -0.4406 -0.9710 H 0 0 0 0 0 0 0.7788 -0.5013 0.7900 H 0 0 0 0 0 0 -0.7219 -0.6247 -0.1282 H 0 0 0 0 0 0 -0.4405 1.7287 -0.9282 H 0 0 0 0 0 0 -0.4746 1.6717 0.8408 H 0 0 0 0 0 0 -0.5857 3.8543 0.1246 H 0 0 0 0 0 0 2.0952 7.1943 -0.2709 H 0 0 0 0 0 0 4.0221 5.6430 -0.4038 H 0 0 0 0 0 0 5.6832 1.7431 0.8046 H 0 0 0 0 0 0 7.5361 0.1786 0.9762 H 0 0 0 0 0 0 7.1216 -0.8053 -3.2104 H 0 0 0 0 0 0 5.2386 0.7847 -3.3897 H 0 0 0 0 0 0 9.9930 -2.3085 -0.0486 H 0 0 0 0 0 0 9.6848 -0.6548 0.4676 H 0 0 0 0 0 0 8.5419 -1.9558 0.8819 H 0 0 0 0 0 0 -0.5790 6.7748 2.1833 H 0 0 0 0 0 0 0.4341 7.9464 1.3687 H 0 0 0 0 0 0 -2.6431 9.8032 0.2483 H 0 0 0 0 0 0 0.2449 6.1292 -2.6551 H 0 0 0 0 0 0 -2.2610 10.4393 -2.1021 H 0 0 0 0 0 0 -1.3747 8.5712 -6.3365 H 0 0 0 0 0 0 0.1556 9.4219 -6.0210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 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 41 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 23 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 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC01070584 > 21_R_28_6_23_22 > 26.1705 > 9.9495e-05 > 1 > 21_R_28_6_23_22 $$$$ ZINC01106007 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.2565 -0.0563 2.6090 C 0 0 0 0 0 0 1.3400 -0.4645 3.9541 C 0 0 0 0 0 0 0.1975 -0.9715 4.6215 C 0 0 0 0 0 0 -1.0181 -1.0585 3.9151 C 0 0 0 0 0 0 -1.1026 -0.6509 2.5707 C 0 0 0 0 0 0 0.0345 -0.1468 1.9085 C 0 0 0 0 0 0 -0.0599 0.2953 0.4490 C 0 0 2 0 0 0 0.2715 1.7768 0.2894 C 0 0 0 0 0 0 1.3937 2.2024 -0.3347 C 0 0 0 0 0 0 1.8095 3.6550 -0.4808 C 0 0 0 0 0 0 1.1217 4.5352 0.5736 C 0 0 0 0 0 0 -0.3905 4.2609 0.6359 C 0 0 0 0 0 0 -0.7024 2.7702 0.8104 C 0 0 0 0 0 0 -1.7721 2.4605 1.3316 O 0 0 0 0 0 0 2.2980 1.3340 -0.8990 O 0 0 0 0 0 0 1.9592 0.0085 -1.0360 C 0 0 0 0 0 0 0.8649 -0.5252 -0.4464 C 0 0 0 0 0 0 0.5135 -1.9466 -0.6973 C 0 0 0 0 0 0 -0.4976 -2.4834 -0.2485 O 0 0 0 0 0 0 1.4228 -2.7740 -1.6130 C 0 0 0 0 0 0 2.8753 -2.2680 -1.6012 C 0 0 0 0 0 0 2.9480 -0.7615 -1.8926 C 0 0 0 0 0 0 0.1877 -1.3927 5.9328 O 0 0 0 0 0 0 1.4065 -1.3186 6.6728 C 0 0 0 0 0 0 1.1774 -1.8320 8.0964 C 0 0 0 0 0 0 2.1078 -1.8139 8.8994 O 0 0 0 0 0 0 -0.0650 -2.2686 8.3656 N 0 0 0 0 0 0 -0.6206 -2.7957 9.5627 C 0 0 0 0 0 0 -2.0224 -2.9608 9.6005 C 0 0 0 0 0 0 -2.6507 -3.4856 10.7467 C 0 0 0 0 0 0 -1.8822 -3.8551 11.8648 C 0 0 0 0 0 0 -0.4847 -3.7020 11.8356 C 0 0 0 0 0 0 0.1471 -3.1773 10.6909 C 0 0 0 0 0 0 -2.4867 -4.3598 12.9652 F 0 0 0 0 0 0 2.1382 0.3279 2.1167 H 0 0 0 0 0 0 2.2945 -0.3771 4.4495 H 0 0 0 0 0 0 -1.8989 -1.4425 4.4077 H 0 0 0 0 0 0 -2.0462 -0.7271 2.0494 H 0 0 0 0 0 0 -1.0806 0.1466 0.0908 H 0 0 0 0 0 0 2.8941 3.7379 -0.3972 H 0 0 0 0 0 0 1.5421 3.9883 -1.4844 H 0 0 0 0 0 0 1.5620 4.3423 1.5534 H 0 0 0 0 0 0 1.3034 5.5887 0.3588 H 0 0 0 0 0 0 -0.8422 4.8155 1.4587 H 0 0 0 0 0 0 -0.8736 4.6021 -0.2797 H 0 0 0 0 0 0 1.3832 -3.8180 -1.3012 H 0 0 0 0 0 0 1.0161 -2.7288 -2.6231 H 0 0 0 0 0 0 3.3186 -2.4726 -0.6251 H 0 0 0 0 0 0 3.4708 -2.8197 -2.3292 H 0 0 0 0 0 0 3.9576 -0.3878 -1.7160 H 0 0 0 0 0 0 2.7164 -0.5675 -2.9407 H 0 0 0 0 0 0 2.1801 -1.9292 6.2048 H 0 0 0 0 0 0 1.7618 -0.2886 6.7289 H 0 0 0 0 0 0 -0.6896 -2.1645 7.5778 H 0 0 0 0 0 0 -2.6310 -2.6829 8.7523 H 0 0 0 0 0 0 -3.7233 -3.6069 10.7727 H 0 0 0 0 0 0 0.1035 -3.9900 12.6941 H 0 0 0 0 0 0 1.2221 -3.0842 10.7055 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 23 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 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 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 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 2 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 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 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01106007 > 17.5484 > 0.000112341 > 1 > 7_ANS_6_8_17_39 $$$$ ZINC01131202 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.1102 5.7942 5.2688 C 0 0 0 0 0 0 -6.2884 4.6979 4.8959 O 0 0 0 0 0 0 -5.9641 3.7610 5.8574 C 0 0 0 0 0 0 -6.3964 3.8339 7.2063 C 0 0 0 0 0 0 -6.0402 2.8397 8.1453 C 0 0 0 0 0 0 -5.2462 1.7553 7.7163 C 0 0 0 0 0 0 -4.8111 1.6732 6.3821 C 0 0 0 0 0 0 -5.1527 2.6773 5.4526 C 0 0 0 0 0 0 -4.7274 2.5827 4.0448 C 0 0 0 0 0 0 -3.4796 2.4864 3.5167 C 0 0 0 0 0 0 -2.2410 2.5660 4.3084 C 0 0 0 0 0 0 -2.1731 2.7238 5.5248 O 0 0 0 0 0 0 -1.0935 2.4645 3.6331 N 0 0 0 0 0 0 -0.9394 2.3083 2.3155 C 0 0 0 0 0 0 0.1986 2.2341 1.8582 O 0 0 0 0 0 0 -2.0639 2.2367 1.5535 N 0 0 0 0 0 0 -3.3288 2.3417 2.0561 C 0 0 0 0 0 0 -4.3088 2.3097 1.3040 O 0 0 0 0 0 0 -1.8832 2.1319 0.0834 C 0 0 0 0 0 0 -1.5325 3.4308 -0.6523 C 0 0 0 0 0 0 -1.7206 4.6977 -0.0477 C 0 0 0 0 0 0 -1.3967 5.8794 -0.7413 C 0 0 0 0 0 0 -0.8873 5.8110 -2.0504 C 0 0 0 0 0 0 -0.7090 4.5585 -2.6660 C 0 0 0 0 0 0 -1.0320 3.3734 -1.9770 C 0 0 0 0 0 0 -0.8128 1.8623 -2.7871 Cl 0 0 0 0 0 0 -6.4583 2.9202 9.4310 N 0 0 0 0 0 0 -6.5237 4.1702 10.1917 C 0 0 0 0 0 0 -7.8534 4.2881 10.9594 C 0 0 0 0 0 0 -8.0222 3.1534 11.8028 O 0 0 0 0 0 0 -8.0683 1.9463 11.0485 C 0 0 0 0 0 0 -6.7541 1.7537 10.2654 C 0 0 0 0 0 0 -8.0882 5.4593 5.6172 H 0 0 0 0 0 0 -6.6379 6.4021 6.0417 H 0 0 0 0 0 0 -7.2718 6.4334 4.4009 H 0 0 0 0 0 0 -7.0279 4.6436 7.5318 H 0 0 0 0 0 0 -4.9441 0.9843 8.4088 H 0 0 0 0 0 0 -4.2000 0.8366 6.0790 H 0 0 0 0 0 0 -5.5684 2.5405 3.3665 H 0 0 0 0 0 0 -0.2474 2.5199 4.1773 H 0 0 0 0 0 0 -2.7536 1.6985 -0.4120 H 0 0 0 0 0 0 -1.0945 1.4031 -0.1140 H 0 0 0 0 0 0 -2.1194 4.7868 0.9503 H 0 0 0 0 0 0 -1.5423 6.8406 -0.2692 H 0 0 0 0 0 0 -0.6388 6.7166 -2.5846 H 0 0 0 0 0 0 -0.3253 4.5029 -3.6741 H 0 0 0 0 0 0 -5.6964 4.1805 10.9027 H 0 0 0 0 0 0 -6.3802 5.0442 9.5573 H 0 0 0 0 0 0 -8.6941 4.3749 10.2691 H 0 0 0 0 0 0 -7.8525 5.1882 11.5743 H 0 0 0 0 0 0 -8.9218 1.9642 10.3687 H 0 0 0 0 0 0 -8.2245 1.1091 11.7291 H 0 0 0 0 0 0 -6.8381 0.8514 9.6588 H 0 0 0 0 0 0 -5.9275 1.5951 10.9593 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 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 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 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 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01131202 > 3.14896 > 0.000111405 > 1 $$$$ ZINC01138601 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.1237 -1.9812 -0.1692 C 0 0 0 0 0 0 7.4303 -2.4709 0.0229 C 0 0 0 0 0 0 7.6533 -3.8164 0.3812 C 0 0 0 0 0 0 6.5412 -4.6815 0.5504 C 0 0 0 0 0 0 5.2345 -4.1865 0.3522 C 0 0 0 0 0 0 5.0131 -2.8375 0.0019 C 0 0 0 0 0 0 3.6124 -2.3534 -0.2342 C 0 0 0 0 0 0 2.7795 -3.1037 -0.7354 O 0 0 0 0 0 0 3.3665 -1.1109 0.2141 N 0 0 0 0 0 0 2.1708 -0.3459 0.1306 C 0 0 0 0 0 0 2.0453 0.7549 1.0047 C 0 0 0 0 0 0 0.9009 1.5737 0.9632 C 0 0 0 0 0 0 -0.1279 1.3106 0.0410 C 0 0 0 0 0 0 -0.0176 0.2006 -0.8355 C 0 0 0 0 0 0 1.1334 -0.6101 -0.7973 C 0 0 0 0 0 0 -1.0129 -0.0969 -1.7386 O 0 0 0 0 0 0 -2.2614 0.5280 -1.4636 C 0 0 0 0 0 0 -2.0303 2.0149 -1.1530 C 0 0 0 0 0 0 -1.2261 2.1392 0.0151 O 0 0 0 0 0 0 6.6930 -6.4213 1.0085 S 0 0 0 0 0 0 7.8804 -6.6189 1.8515 O 0 0 0 0 0 0 5.3793 -6.8884 1.4777 O 0 0 0 0 0 0 6.9832 -7.1991 -0.5129 N 0 0 0 0 0 0 5.8508 -7.4980 -1.4045 C 0 0 0 0 0 0 5.5273 -8.9997 -1.3722 C 0 0 0 0 0 0 6.4516 -9.8539 -2.2533 C 0 0 0 0 0 0 7.9431 -9.7448 -1.8982 C 0 0 0 0 0 0 8.5266 -8.3483 -2.1734 C 0 0 0 0 0 0 8.3661 -7.3570 -1.0040 C 0 0 0 0 0 0 9.2956 -4.3238 0.5656 Cl 0 0 0 0 0 0 5.9870 -0.9518 -0.4701 H 0 0 0 0 0 0 8.2760 -1.8129 -0.1169 H 0 0 0 0 0 0 4.3911 -4.8532 0.4700 H 0 0 0 0 0 0 4.1270 -0.6893 0.7207 H 0 0 0 0 0 0 2.8218 0.9826 1.7203 H 0 0 0 0 0 0 0.8117 2.4141 1.6355 H 0 0 0 0 0 0 1.1933 -1.4333 -1.4932 H 0 0 0 0 0 0 -2.9110 0.4167 -2.3318 H 0 0 0 0 0 0 -2.7507 0.0275 -0.6267 H 0 0 0 0 0 0 -1.5444 2.5150 -1.9921 H 0 0 0 0 0 0 -2.9811 2.5198 -0.9823 H 0 0 0 0 0 0 4.9763 -6.9444 -1.0597 H 0 0 0 0 0 0 6.0442 -7.1410 -2.4159 H 0 0 0 0 0 0 4.5021 -9.1425 -1.7156 H 0 0 0 0 0 0 5.5455 -9.3602 -0.3422 H 0 0 0 0 0 0 6.3048 -9.5886 -3.3009 H 0 0 0 0 0 0 6.1451 -10.8969 -2.1657 H 0 0 0 0 0 0 8.4866 -10.4722 -2.5021 H 0 0 0 0 0 0 8.1125 -10.0307 -0.8588 H 0 0 0 0 0 0 8.1186 -7.9360 -3.0966 H 0 0 0 0 0 0 9.5958 -8.4558 -2.3603 H 0 0 0 0 0 0 8.7464 -6.3812 -1.3041 H 0 0 0 0 0 0 8.9924 -7.6849 -0.1727 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 33 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 34 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 36 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 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 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 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 26 1 0 0 0 25 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 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01138601 > 23.4961 > 8.46662e-05 > 1 $$$$ ZINC01192496 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.7250 2.9992 -2.0613 C 0 0 0 0 0 0 3.0238 2.5613 -1.7547 C 0 0 0 0 0 0 3.2168 1.4735 -0.8818 C 0 0 0 0 0 0 2.1216 0.7954 -0.2872 C 0 0 0 0 0 0 0.8180 1.2513 -0.6228 C 0 0 0 0 0 0 0.6220 2.3385 -1.4957 C 0 0 0 0 0 0 2.3244 -0.2509 0.5701 N 0 0 0 0 0 0 1.2288 -0.7310 1.4267 C 0 0 0 0 0 0 0.3452 -1.8144 0.7988 C 0 0 0 0 0 0 -0.8610 -1.6069 0.6735 O 0 0 0 0 0 0 0.9505 -2.9438 0.4078 N 0 0 0 0 0 0 0.3370 -3.9606 -0.2452 N 0 0 0 0 0 0 1.0405 -4.9349 -0.7136 C 0 0 0 0 0 0 2.5536 -5.0110 -0.5851 C 0 0 0 0 0 0 3.0284 -5.4812 0.8098 C 0 0 0 0 0 0 2.7475 -6.9530 1.1809 C 0 0 0 0 0 0 1.2581 -7.2755 1.4209 C 0 0 0 0 0 0 0.5514 -8.0082 0.2632 C 0 0 0 0 0 0 0.7933 -7.4605 -1.1585 C 0 0 0 0 0 0 0.2933 -6.0272 -1.4421 C 0 0 0 0 0 0 3.7946 -1.2100 0.6481 S 0 0 0 0 0 0 3.5054 -2.3456 1.5351 O 0 0 0 0 0 0 4.1756 -1.4428 -0.7508 O 0 0 0 0 0 0 5.0133 -0.1582 1.4459 C 0 0 0 0 0 0 4.5836 0.8878 2.2919 C 0 0 0 0 0 0 5.5290 1.7516 2.8789 C 0 0 0 0 0 0 6.9016 1.5689 2.6229 C 0 0 0 0 0 0 7.3293 0.5131 1.7929 C 0 0 0 0 0 0 6.3904 -0.3676 1.2103 C 0 0 0 0 0 0 6.8630 -1.4868 0.3873 N 0 3 0 0 0 0 7.6349 -1.2212 -0.5270 O 0 0 0 0 0 0 6.5302 -2.6202 0.7133 O 0 5 0 0 0 0 1.5743 3.8300 -2.7360 H 0 0 0 0 0 0 3.8768 3.0553 -2.1969 H 0 0 0 0 0 0 4.2353 1.1755 -0.6980 H 0 0 0 0 0 0 -0.0714 0.7736 -0.2408 H 0 0 0 0 0 0 -0.3815 2.6581 -1.7373 H 0 0 0 0 0 0 1.6183 -1.1206 2.3666 H 0 0 0 0 0 0 0.5988 0.0987 1.7474 H 0 0 0 0 0 0 1.9469 -3.0503 0.5633 H 0 0 0 0 0 0 2.9721 -5.6471 -1.3638 H 0 0 0 0 0 0 2.9872 -4.0314 -0.7899 H 0 0 0 0 0 0 2.6166 -4.8356 1.5858 H 0 0 0 0 0 0 4.1072 -5.3253 0.8566 H 0 0 0 0 0 0 3.2816 -7.1529 2.1109 H 0 0 0 0 0 0 3.1896 -7.6327 0.4521 H 0 0 0 0 0 0 0.7118 -6.3686 1.6839 H 0 0 0 0 0 0 1.1777 -7.9089 2.3054 H 0 0 0 0 0 0 -0.5206 -8.0321 0.4638 H 0 0 0 0 0 0 0.8730 -9.0505 0.2759 H 0 0 0 0 0 0 0.2694 -8.1230 -1.8484 H 0 0 0 0 0 0 1.8418 -7.5681 -1.4321 H 0 0 0 0 0 0 -0.7747 -5.9641 -1.2261 H 0 0 0 0 0 0 0.3876 -5.8406 -2.5120 H 0 0 0 0 0 0 3.5309 1.0377 2.4798 H 0 0 0 0 0 0 5.2007 2.5583 3.5199 H 0 0 0 0 0 0 7.6282 2.2343 3.0689 H 0 0 0 0 0 0 8.3839 0.3644 1.6066 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC01192496 > -18.5733 > 9.07763e-05 > 1 $$$$ ZINC01196707 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.2445 6.4477 -0.6651 C 0 0 0 0 0 0 0.0636 5.6127 0.6070 C 0 0 0 0 0 0 0.0291 4.1263 0.3095 C 0 0 0 0 0 0 1.2214 3.3760 0.3058 C 0 0 0 0 0 0 1.1881 1.9959 0.0260 C 0 0 0 0 0 0 -0.0347 1.3438 -0.2555 C 0 0 0 0 0 0 -1.2246 2.1068 -0.2520 C 0 0 0 0 0 0 -1.1944 3.4872 0.0278 C 0 0 0 0 0 0 -0.0730 -0.0973 -0.5535 C 0 0 0 0 0 0 -1.1365 -0.8447 -1.0087 C 0 0 0 0 0 0 -0.7464 -2.5294 -1.2278 S 0 0 0 0 0 0 0.8849 -2.1668 -0.6826 C 0 0 0 0 0 0 1.0767 -0.8842 -0.3786 N 0 0 0 0 0 0 1.9697 -3.0547 -0.5472 N 0 0 0 0 0 0 1.9986 -4.3679 -0.8102 C 0 0 0 0 0 0 1.0255 -5.0445 -1.1355 O 0 0 0 0 0 0 3.3340 -5.0218 -0.5918 C 0 0 0 0 0 0 4.5384 -4.3541 -0.9243 C 0 0 0 0 0 0 5.7808 -4.9928 -0.7333 C 0 0 0 0 0 0 5.8218 -6.3046 -0.2235 C 0 0 0 0 0 0 4.6322 -6.9786 0.1104 C 0 0 0 0 0 0 3.3908 -6.3401 -0.0842 C 0 0 0 0 0 0 7.4010 -7.1193 0.0070 S 0 0 0 0 0 0 8.4416 -6.0866 0.1222 O 0 0 0 0 0 0 7.2460 -8.1466 1.0474 O 0 0 0 0 0 0 7.6534 -7.9421 -1.5002 N 0 0 0 0 0 0 6.9246 -9.1947 -1.7837 C 0 0 0 0 0 0 5.7562 -8.9617 -2.7592 C 0 0 0 0 0 0 6.2276 -8.2502 -4.0329 C 0 0 0 0 0 0 6.9265 -6.9367 -3.6628 C 0 0 0 0 0 0 8.0918 -7.1812 -2.6869 C 0 0 0 0 0 0 1.1772 6.1958 -1.1706 H 0 0 0 0 0 0 -0.5721 6.2763 -1.3670 H 0 0 0 0 0 0 0.2675 7.5125 -0.4331 H 0 0 0 0 0 0 -0.8587 5.9005 1.1135 H 0 0 0 0 0 0 0.8734 5.8212 1.3075 H 0 0 0 0 0 0 2.1668 3.8551 0.5154 H 0 0 0 0 0 0 2.1135 1.4389 0.0269 H 0 0 0 0 0 0 -2.1750 1.6405 -0.4597 H 0 0 0 0 0 0 -2.1145 4.0536 0.0245 H 0 0 0 0 0 0 -2.1348 -0.5062 -1.2344 H 0 0 0 0 0 0 2.8245 -2.6428 -0.2155 H 0 0 0 0 0 0 4.5229 -3.3565 -1.3398 H 0 0 0 0 0 0 6.7053 -4.4916 -0.9826 H 0 0 0 0 0 0 4.6815 -7.9835 0.5049 H 0 0 0 0 0 0 2.4758 -6.8633 0.1596 H 0 0 0 0 0 0 7.6265 -9.9113 -2.2117 H 0 0 0 0 0 0 6.5654 -9.6417 -0.8558 H 0 0 0 0 0 0 4.9772 -8.3713 -2.2777 H 0 0 0 0 0 0 5.2961 -9.9166 -3.0162 H 0 0 0 0 0 0 5.3810 -8.0555 -4.6920 H 0 0 0 0 0 0 6.9148 -8.8935 -4.5842 H 0 0 0 0 0 0 6.2050 -6.2503 -3.2203 H 0 0 0 0 0 0 7.2980 -6.4473 -4.5639 H 0 0 0 0 0 0 8.5434 -6.2357 -2.3844 H 0 0 0 0 0 0 8.8801 -7.7463 -3.1857 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 8 2 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 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 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 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01196707 > -12.4249 > 0.000122036 > 1 $$$$ ZINC01255331 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.0828 2.2074 -7.3763 C 0 0 0 0 0 0 0.9799 2.1164 -6.4094 N 0 0 0 0 0 0 -0.2778 1.8111 -6.8325 C 0 0 0 0 0 0 -0.5436 1.5975 -8.0168 O 0 0 0 0 0 0 -1.3454 1.7459 -5.7644 C 0 0 0 0 0 0 -2.7419 1.4635 -5.9630 C 0 0 0 0 0 0 -3.4550 1.5007 -4.7875 C 0 0 0 0 0 0 -2.4525 1.8693 -3.4135 S 0 0 0 0 0 0 -1.0495 1.9721 -4.4391 C 0 0 0 0 0 0 0.2904 2.2506 -4.1119 N 0 0 0 0 0 0 1.2689 2.3218 -5.0237 C 0 0 0 0 0 0 2.4783 2.5852 -4.5278 N 0 0 0 0 0 0 2.2710 2.7017 -3.1672 N 0 0 0 0 0 0 0.9621 2.4949 -2.9649 C 0 0 0 0 0 0 0.1953 2.5358 -1.3757 S 0 0 0 0 0 0 1.6729 2.8139 -0.3351 C 0 0 0 0 0 0 1.3953 2.8887 1.1669 C 0 0 0 0 0 0 2.3456 2.9469 1.9422 O 0 0 0 0 0 0 0.1033 2.8780 1.5400 N 0 0 0 0 0 0 -0.4794 2.9327 2.8353 C 0 0 0 0 0 0 -1.8494 2.6143 2.9380 C 0 0 0 0 0 0 -2.5073 2.6569 4.1825 C 0 0 0 0 0 0 -1.8028 3.0276 5.3535 C 0 0 0 0 0 0 -0.4375 3.3539 5.2459 C 0 0 0 0 0 0 0.2229 3.3118 4.0033 C 0 0 0 0 0 0 -2.3643 3.0966 6.6093 O 0 0 0 0 0 0 -3.7368 2.7613 6.7497 C 0 0 0 0 0 0 -4.9241 1.2691 -4.6530 C 0 0 0 0 0 0 -5.6419 1.3895 -6.0072 C 0 0 0 0 0 0 -4.8661 0.6559 -7.1170 C 0 0 0 0 0 0 -3.4242 1.1824 -7.2807 C 0 0 0 0 0 0 2.6275 1.2636 -7.4064 H 0 0 0 0 0 0 1.7481 2.4357 -8.3894 H 0 0 0 0 0 0 2.7867 2.9936 -7.1013 H 0 0 0 0 0 0 2.3897 2.0101 -0.5077 H 0 0 0 0 0 0 2.1571 3.7435 -0.6360 H 0 0 0 0 0 0 -0.5359 2.7730 0.7655 H 0 0 0 0 0 0 -2.4112 2.3282 2.0611 H 0 0 0 0 0 0 -3.5548 2.4006 4.2117 H 0 0 0 0 0 0 0.1115 3.6427 6.1301 H 0 0 0 0 0 0 1.2675 3.5818 3.9758 H 0 0 0 0 0 0 -4.3722 3.4317 6.1694 H 0 0 0 0 0 0 -3.9280 1.7302 6.4495 H 0 0 0 0 0 0 -4.0252 2.8583 7.7963 H 0 0 0 0 0 0 -5.0871 0.2718 -4.2428 H 0 0 0 0 0 0 -5.3551 1.9710 -3.9380 H 0 0 0 0 0 0 -6.6617 1.0109 -5.9293 H 0 0 0 0 0 0 -5.7235 2.4432 -6.2777 H 0 0 0 0 0 0 -4.8248 -0.4034 -6.8597 H 0 0 0 0 0 0 -5.3969 0.7170 -8.0676 H 0 0 0 0 0 0 -2.8547 0.4606 -7.8672 H 0 0 0 0 0 0 -3.4460 2.0981 -7.8728 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 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 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 35 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 37 1 0 0 0 20 25 2 0 0 0 20 21 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 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01255331 > 1.41228 > 0.000102408 > 1 $$$$ ZINC01267205 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.3880 -2.7083 9.6415 C 0 0 0 0 0 0 -1.3753 -1.9949 8.7527 C 0 0 0 0 0 0 -0.8823 -0.7925 9.0910 C 0 0 0 0 0 0 0.0960 -0.1521 8.2495 C 0 0 0 0 0 0 0.5216 -0.7521 7.1133 C 0 0 0 0 0 0 0.0361 -2.0996 6.7555 C 0 0 0 0 0 0 0.4637 -2.7040 5.7696 O 0 0 0 0 0 0 -0.9294 -2.6435 7.5660 N 0 0 0 0 0 0 -1.4478 -3.9867 7.2235 C 0 0 0 0 0 0 -0.5228 -5.1067 7.6036 C 0 0 0 0 0 0 0.3119 -5.1940 8.6908 C 0 0 0 0 0 0 1.0542 -6.4099 8.7330 C 0 0 0 0 0 0 0.7758 -7.2361 7.6769 C 0 0 0 0 0 0 -0.4045 -6.5336 6.6067 S 0 0 0 0 0 0 1.5401 -0.0782 6.1916 C 0 0 2 0 0 0 2.3747 -0.7770 6.1240 H 0 0 0 0 0 0 2.0953 1.1831 6.8282 C 0 0 0 0 0 0 1.6011 1.6814 7.9823 C 0 0 0 0 0 0 0.5717 1.0727 8.6558 O 0 0 0 0 0 0 2.0370 2.8238 8.6261 N 0 0 0 0 0 0 3.1893 1.8081 6.1518 C 0 0 0 0 0 0 4.0834 2.3534 5.6541 N 0 0 0 0 0 0 1.0129 0.2128 4.7836 C 0 0 0 0 0 0 -0.2926 0.7222 4.6175 C 0 0 0 0 0 0 -0.8099 1.0027 3.3310 C 0 0 0 0 0 0 -0.0012 0.7775 2.1962 C 0 0 0 0 0 0 1.3166 0.2848 2.3659 C 0 0 0 0 0 0 1.8358 0.0070 3.6538 C 0 0 0 0 0 0 3.1178 -0.4510 3.8762 O 0 0 0 0 0 0 4.0369 -0.4508 2.7943 C 0 0 0 0 0 0 -0.5595 1.0657 0.9668 O 0 0 0 0 0 0 0.2091 0.8294 -0.2026 C 0 0 0 0 0 0 -2.0803 1.4937 3.1098 O 0 0 0 0 0 0 -2.9264 1.7165 4.2271 C 0 0 0 0 0 0 -2.0895 -3.7357 9.8536 H 0 0 0 0 0 0 -2.4829 -2.2046 10.6042 H 0 0 0 0 0 0 -3.3748 -2.7121 9.1773 H 0 0 0 0 0 0 -1.2064 -0.2988 9.9965 H 0 0 0 0 0 0 -2.4384 -4.1774 7.6293 H 0 0 0 0 0 0 -1.6219 -4.0278 6.1463 H 0 0 0 0 0 0 0.4171 -4.4340 9.4516 H 0 0 0 0 0 0 1.7568 -6.6304 9.5240 H 0 0 0 0 0 0 1.1912 -8.2087 7.4552 H 0 0 0 0 0 0 1.6025 3.1412 9.4817 H 0 0 0 0 0 0 2.7747 3.4159 8.2646 H 0 0 0 0 0 0 -0.8888 0.8956 5.4987 H 0 0 0 0 0 0 1.9345 0.1178 1.5009 H 0 0 0 0 0 0 3.7500 -1.1726 2.0287 H 0 0 0 0 0 0 4.1271 0.5399 2.3463 H 0 0 0 0 0 0 5.0225 -0.7358 3.1620 H 0 0 0 0 0 0 0.4825 -0.2226 -0.2945 H 0 0 0 0 0 0 1.1108 1.4428 -0.2176 H 0 0 0 0 0 0 -0.3824 1.0931 -1.0792 H 0 0 0 0 0 0 -2.5067 2.4635 4.9022 H 0 0 0 0 0 0 -3.8885 2.0916 3.8787 H 0 0 0 0 0 0 -3.1125 0.7929 4.7769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 44 1 0 0 0 20 45 1 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 46 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01267205 > 15_S_5_17_23_16 > 59.5913 > 8.27012e-05 > 1 > 15_S_5_17_23_16 $$$$ ZINC01325831 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.4333 3.6521 -4.7810 C 0 0 0 0 0 0 0.3282 2.7795 -5.8822 C 0 0 0 0 0 0 -0.4560 3.1381 -6.9943 C 0 0 0 0 0 0 -1.1391 4.3684 -7.0052 C 0 0 0 0 0 0 -1.0398 5.2424 -5.9044 C 0 0 0 0 0 0 -0.2485 4.8892 -4.7878 C 0 0 0 0 0 0 -0.1462 5.7817 -3.6179 C 0 0 0 0 0 0 -1.2169 6.4757 -3.1832 C 0 0 0 0 0 0 -1.1788 7.3996 -1.9810 C 0 0 0 0 0 0 0.0823 7.3979 -1.2235 N 0 0 2 0 0 0 1.2778 7.2578 -2.0696 C 0 0 0 0 0 0 1.2044 5.9828 -2.9386 C 0 0 0 0 0 0 0.1014 6.7608 0.3898 S 0 0 0 0 0 0 -1.1521 7.1680 1.0407 O 0 0 0 0 0 0 1.4036 7.1001 0.9816 O 0 0 0 0 0 0 0.0443 4.9884 0.1210 C 0 0 0 0 0 0 1.2233 4.2234 0.2446 C 0 0 0 0 0 0 1.1887 2.8398 -0.0270 C 0 0 0 0 0 0 -0.0257 2.2356 -0.4107 C 0 0 0 0 0 0 -1.2089 2.9950 -0.5147 C 0 0 0 0 0 0 -1.1739 4.3782 -0.2422 C 0 0 0 0 0 0 -0.0588 0.4823 -0.7698 S 0 0 0 0 0 0 -1.3310 0.1513 -1.4267 O 0 0 0 0 0 0 1.2297 0.1255 -1.3782 O 0 0 0 0 0 0 -0.0773 -0.2285 0.7932 N 0 0 2 0 0 0 -1.2572 -0.1223 1.6547 C 0 0 0 0 0 0 -1.1818 1.1254 2.5594 C 0 0 0 0 0 0 -1.3627 0.6220 3.9933 C 0 0 0 0 0 0 -0.8697 -0.8219 3.9598 C 0 0 0 0 0 0 -1.3287 -1.3354 2.5960 C 0 0 0 0 0 0 -0.5538 2.3011 -8.0528 F 0 0 0 0 0 0 1.0313 3.3551 -3.9321 H 0 0 0 0 0 0 0.8452 1.8311 -5.8761 H 0 0 0 0 0 0 -1.7383 4.6374 -7.8624 H 0 0 0 0 0 0 -1.5644 6.1860 -5.9334 H 0 0 0 0 0 0 -2.1759 6.3731 -3.6708 H 0 0 0 0 0 0 -2.0121 7.1566 -1.3216 H 0 0 0 0 0 0 -1.3653 8.4152 -2.3314 H 0 0 0 0 0 0 1.3444 8.1356 -2.7137 H 0 0 0 0 0 0 2.1798 7.2618 -1.4560 H 0 0 0 0 0 0 1.4529 5.0931 -2.3633 H 0 0 0 0 0 0 1.9670 6.0650 -3.7143 H 0 0 0 0 0 0 2.1485 4.7065 0.5252 H 0 0 0 0 0 0 2.0854 2.2406 0.0428 H 0 0 0 0 0 0 -2.1312 2.5135 -0.8078 H 0 0 0 0 0 0 -2.0684 4.9783 -0.3222 H 0 0 0 0 0 0 0.8197 -0.1479 1.2665 H 0 0 0 0 0 0 -2.1531 -0.0991 1.0306 H 0 0 0 0 0 0 -0.2129 1.6194 2.4754 H 0 0 0 0 0 0 -1.9410 1.8645 2.2993 H 0 0 0 0 0 0 -2.4210 0.6400 4.2582 H 0 0 0 0 0 0 -0.8297 1.2320 4.7237 H 0 0 0 0 0 0 -1.2580 -1.4195 4.7855 H 0 0 0 0 0 0 0.2196 -0.8445 4.0157 H 0 0 0 0 0 0 -2.3648 -1.6699 2.6705 H 0 0 0 0 0 0 -0.7454 -2.1911 2.2517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 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 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01325831 > 2.29859 > 9.59129e-05 > 1 > 10_S_13_9_11 > 25_S_22_26_47 $$$$ ZINC01355515 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.1347 2.1335 4.8215 C 0 0 0 0 0 0 -0.2220 1.3987 4.8810 C 0 0 0 0 0 0 -1.0382 2.0128 6.0373 C 0 0 0 0 0 0 0.0049 -0.0923 5.2149 C 0 0 0 0 0 0 -1.0459 1.5914 3.5686 C 0 0 0 0 0 0 -0.4368 1.1501 2.2199 C 0 0 0 0 0 0 0.5598 0.4258 2.2186 O 0 0 0 0 0 0 -0.9805 1.5634 1.0454 N 0 0 0 0 0 0 -0.2702 1.3021 -0.2179 C 0 0 0 0 0 0 -1.0269 2.0803 -1.3122 C 0 0 0 0 0 0 -2.2200 2.6153 -0.5777 C 0 0 0 0 0 0 -2.1722 2.2997 0.7779 C 0 0 0 0 0 0 -3.2415 2.6854 1.6186 C 0 0 0 0 0 0 -4.3187 3.4124 1.0651 C 0 0 0 0 0 0 -4.3539 3.7480 -0.3117 C 0 0 0 0 0 0 -3.2857 3.3361 -1.1429 C 0 0 0 0 0 0 -5.4845 4.5113 -0.8628 C 0 0 0 0 0 0 -6.4656 5.1924 -0.1776 C 0 0 0 0 0 0 -7.6249 5.9614 -1.2279 S 0 0 0 0 0 0 -6.7253 5.3258 -2.5981 C 0 0 0 0 0 0 -5.6593 4.6050 -2.2524 N 0 0 0 0 0 0 -7.0087 5.4862 -3.9683 N 0 0 0 0 0 0 -8.0205 6.1625 -4.5284 C 0 0 0 0 0 0 -8.8317 6.8519 -3.9139 O 0 0 0 0 0 0 -8.0545 6.1051 -6.0281 C 0 0 0 0 0 0 -7.6987 4.9146 -6.7250 C 0 0 0 0 0 0 -7.7445 4.8593 -8.1374 C 0 0 0 0 0 0 -8.1602 6.0097 -8.8247 C 0 0 0 0 0 0 -8.5208 7.1606 -8.1565 C 0 0 0 0 0 0 -8.4854 7.2421 -6.7560 C 0 0 0 0 0 0 -8.8865 8.1109 -9.0532 O 0 0 0 0 0 0 -8.7490 7.5178 -10.3189 C 0 0 0 0 0 0 -8.2880 6.2000 -10.1619 O 0 0 0 0 0 0 1.0081 3.1891 4.5794 H 0 0 0 0 0 0 1.6577 2.0784 5.7770 H 0 0 0 0 0 0 1.8024 1.7044 4.0741 H 0 0 0 0 0 0 -2.0095 1.5281 6.1437 H 0 0 0 0 0 0 -0.5200 1.9109 6.9920 H 0 0 0 0 0 0 -1.2190 3.0771 5.8813 H 0 0 0 0 0 0 0.6573 -0.5861 4.4953 H 0 0 0 0 0 0 0.4749 -0.2123 6.1916 H 0 0 0 0 0 0 -0.9347 -0.6451 5.2359 H 0 0 0 0 0 0 -1.2680 2.6546 3.4801 H 0 0 0 0 0 0 -1.9910 1.0603 3.6776 H 0 0 0 0 0 0 -0.2855 0.2307 -0.4238 H 0 0 0 0 0 0 0.7733 1.6173 -0.1625 H 0 0 0 0 0 0 -0.4311 2.9041 -1.7068 H 0 0 0 0 0 0 -1.3308 1.4358 -2.1377 H 0 0 0 0 0 0 -3.2908 2.4415 2.6653 H 0 0 0 0 0 0 -5.1324 3.7010 1.7124 H 0 0 0 0 0 0 -3.2844 3.5673 -2.1981 H 0 0 0 0 0 0 -6.5778 5.2968 0.8895 H 0 0 0 0 0 0 -6.3737 5.0284 -4.5987 H 0 0 0 0 0 0 -7.4018 4.0279 -6.1836 H 0 0 0 0 0 0 -7.4776 3.9615 -8.6753 H 0 0 0 0 0 0 -8.7798 8.1508 -6.2500 H 0 0 0 0 0 0 -8.0347 8.0877 -10.9144 H 0 0 0 0 0 0 -9.7151 7.5096 -10.8250 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 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 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 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 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 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 51 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC01355515 > 35.8299 > 9.07143e-05 > 1 $$$$ ZINC01355818 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 3.0471 -7.2993 -3.3106 C 0 0 0 0 0 0 2.8710 -6.5952 -4.6172 C 0 0 0 0 0 0 3.0586 -5.2567 -4.9023 C 0 0 0 0 0 0 2.8375 -4.9593 -6.2548 N 0 0 0 0 0 0 2.4750 -6.0232 -6.9677 C 0 0 0 0 0 0 2.3860 -7.5052 -6.0271 S 0 0 0 0 0 0 2.2133 -5.8489 -8.3424 N 0 0 0 0 0 0 1.8429 -6.7760 -9.2361 C 0 0 0 0 0 0 1.6731 -7.9648 -8.9729 O 0 0 0 0 0 0 1.6302 -6.2680 -10.6696 C 0 0 0 0 0 0 0.3006 -6.7047 -11.3109 C 0 0 0 0 0 0 1.0712 -7.0166 -12.5981 C 0 0 0 0 0 0 2.3468 -7.0945 -11.7527 C 0 0 0 0 0 0 3.4471 -4.1669 -4.0000 C 0 0 0 0 0 0 2.8969 -4.0783 -2.6957 C 0 0 0 0 0 0 3.2689 -3.0374 -1.8162 C 0 0 0 0 0 0 4.1961 -2.0792 -2.2642 C 0 0 0 0 0 0 4.7420 -2.1678 -3.5392 C 0 0 0 0 0 0 4.3837 -3.1959 -4.4282 C 0 0 0 0 0 0 5.7188 -1.0542 -3.7754 C 0 0 0 0 0 0 5.6652 -0.3119 -2.4239 C 0 0 0 0 0 0 4.6825 -1.0175 -1.6029 N 0 0 0 0 0 0 4.2086 -0.3775 -0.0608 S 0 0 0 0 0 0 4.9543 0.8811 0.0938 O 0 0 0 0 0 0 4.3602 -1.4825 0.8977 O 0 0 0 0 0 0 2.4710 -0.0048 -0.2852 C 0 0 0 0 0 0 1.4907 -0.7716 0.3756 C 0 0 0 0 0 0 0.1263 -0.4767 0.1789 C 0 0 0 0 0 0 -0.2496 0.5814 -0.6741 C 0 0 0 0 0 0 0.7353 1.3478 -1.3307 C 0 0 0 0 0 0 2.1002 1.0546 -1.1357 C 0 0 0 0 0 0 2.1367 -7.2438 -2.7141 H 0 0 0 0 0 0 3.2830 -8.3529 -3.4628 H 0 0 0 0 0 0 3.8616 -6.8603 -2.7337 H 0 0 0 0 0 0 2.3199 -4.9074 -8.6785 H 0 0 0 0 0 0 1.8081 -5.1979 -10.7894 H 0 0 0 0 0 0 -0.1396 -7.5950 -10.8564 H 0 0 0 0 0 0 -0.4357 -5.9071 -11.4125 H 0 0 0 0 0 0 1.0782 -6.1824 -13.3016 H 0 0 0 0 0 0 0.7883 -7.9522 -13.0824 H 0 0 0 0 0 0 3.2104 -6.6018 -12.1998 H 0 0 0 0 0 0 2.5876 -8.1146 -11.4453 H 0 0 0 0 0 0 2.1778 -4.8123 -2.3653 H 0 0 0 0 0 0 2.8540 -2.9916 -0.8208 H 0 0 0 0 0 0 4.8174 -3.2497 -5.4161 H 0 0 0 0 0 0 5.3916 -0.4246 -4.6031 H 0 0 0 0 0 0 6.7132 -1.4470 -3.9895 H 0 0 0 0 0 0 5.3731 0.7310 -2.5527 H 0 0 0 0 0 0 6.6326 -0.3278 -1.9198 H 0 0 0 0 0 0 1.7913 -1.5780 1.0289 H 0 0 0 0 0 0 -0.6306 -1.0604 0.6833 H 0 0 0 0 0 0 -1.2962 0.8072 -0.8233 H 0 0 0 0 0 0 0.4444 2.1597 -1.9818 H 0 0 0 0 0 0 2.8682 1.6316 -1.6299 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 6 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 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 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 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 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 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 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01355818 > 9.90247 > 6.2845e-05 > 1 $$$$ ZINC01365528 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.8050 -1.6970 0.0602 C 0 0 0 0 0 0 1.6605 -0.1892 -0.0326 C 0 0 0 0 0 0 0.3944 0.3775 -0.2992 C 0 0 0 0 0 0 0.2503 1.7762 -0.3864 C 0 0 0 0 0 0 1.3752 2.6029 -0.2053 C 0 0 0 0 0 0 2.6410 2.0486 0.0552 C 0 0 0 0 0 0 2.7850 0.6521 0.1435 C 0 0 0 0 0 0 4.3459 -0.0110 0.4707 Cl 0 0 0 0 0 0 1.1992 4.3798 -0.2991 S 0 0 0 0 0 0 2.4915 4.9583 -0.6943 O 0 0 0 0 0 0 -0.0273 4.6916 -1.0471 O 0 0 0 0 0 0 0.9234 4.8185 1.3521 N 0 0 1 0 0 0 -0.3967 4.5256 1.9431 C 0 0 0 0 0 0 -0.6500 5.3821 3.1948 C 0 0 0 0 0 0 0.4972 5.2544 4.2042 C 0 0 0 0 0 0 1.8239 5.6455 3.5299 C 0 0 2 0 0 0 1.7485 6.6819 3.1970 H 0 0 0 0 0 0 2.0663 4.7621 2.2890 C 0 0 0 0 0 0 2.9972 5.5265 4.5138 C 0 0 0 0 0 0 3.2394 4.4363 5.0277 O 0 0 0 0 0 0 3.6825 6.6574 4.7598 N 0 0 0 0 0 0 4.8044 6.8698 5.6089 C 0 0 0 0 0 0 5.6364 5.8305 6.0920 C 0 0 0 0 0 0 6.7430 6.1274 6.9104 C 0 0 0 0 0 0 7.0411 7.4591 7.2506 C 0 0 0 0 0 0 6.2061 8.5054 6.7818 C 0 0 0 0 0 0 5.1076 8.2047 5.9541 C 0 0 0 0 0 0 6.4516 9.8193 7.1109 O 0 0 0 0 0 0 7.3416 9.9936 8.2082 C 0 0 0 0 0 0 8.5616 9.0762 8.0310 C 0 0 0 0 0 0 8.1391 7.7172 8.0387 O 0 0 0 0 0 0 2.5082 -2.0572 -0.6914 H 0 0 0 0 0 0 2.1796 -1.9823 1.0438 H 0 0 0 0 0 0 0.8527 -2.2033 -0.0985 H 0 0 0 0 0 0 -0.4703 -0.2554 -0.4396 H 0 0 0 0 0 0 -0.7129 2.2213 -0.5923 H 0 0 0 0 0 0 3.4942 2.6977 0.1865 H 0 0 0 0 0 0 -1.1797 4.7185 1.2080 H 0 0 0 0 0 0 -0.4498 3.4641 2.1885 H 0 0 0 0 0 0 -1.5915 5.0876 3.6600 H 0 0 0 0 0 0 -0.7675 6.4262 2.9009 H 0 0 0 0 0 0 0.5499 4.2298 4.5767 H 0 0 0 0 0 0 0.3072 5.8913 5.0690 H 0 0 0 0 0 0 2.2377 3.7243 2.5809 H 0 0 0 0 0 0 2.9722 5.0945 1.7796 H 0 0 0 0 0 0 3.3251 7.4815 4.3035 H 0 0 0 0 0 0 5.4565 4.7961 5.8411 H 0 0 0 0 0 0 7.3746 5.3288 7.2703 H 0 0 0 0 0 0 4.4923 9.0179 5.5995 H 0 0 0 0 0 0 7.6533 11.0374 8.2479 H 0 0 0 0 0 0 6.8244 9.7745 9.1435 H 0 0 0 0 0 0 9.0815 9.2976 7.0978 H 0 0 0 0 0 0 9.2737 9.2291 8.8421 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 7 2 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 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 18 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 1 0 0 0 14 40 1 0 0 0 14 41 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 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01365528 > 16_R_19_18_15_17 > 2.95228 > 8.27317e-05 > 1 > 12_S_9_18_13 > 16_R_19_18_15_17 $$$$ ZINC01365949 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.3469 5.5093 0.4271 C 0 0 0 0 0 0 6.1642 5.6713 -0.5434 C 0 0 1 0 0 0 6.5403 5.9749 -1.5223 H 0 0 0 0 0 0 5.3595 4.3581 -0.6921 C 0 0 0 0 0 0 4.0025 4.7827 -0.2234 C 0 0 0 0 0 0 2.8515 3.9845 -0.1057 C 0 0 0 0 0 0 1.6517 4.5809 0.3548 C 0 0 0 0 0 0 1.6482 5.9626 0.6803 C 0 0 0 0 0 0 2.8167 6.7469 0.5573 C 0 0 0 0 0 0 3.9975 6.1334 0.0994 C 0 0 0 0 0 0 5.2084 6.6889 -0.0866 N 0 0 0 0 0 0 5.6092 8.3805 -0.1715 S 0 0 0 0 0 0 6.9165 8.4744 -0.8345 O 0 0 0 0 0 0 4.4310 9.0740 -0.7069 O 0 0 0 0 0 0 5.8094 8.8196 1.5790 C 0 0 0 0 0 0 0.4211 3.7859 0.4835 C 0 0 0 0 0 0 -0.8712 4.2375 0.6288 C 0 0 0 0 0 0 -2.0359 2.9467 0.7530 S 0 0 0 0 0 0 -0.7076 1.8049 0.5996 C 0 0 0 0 0 0 0.4858 2.3839 0.4695 N 0 0 0 0 0 0 -0.7715 0.3980 0.6012 N 0 0 0 0 0 0 -1.8556 -0.3803 0.7270 C 0 0 0 0 0 0 -3.0057 0.0348 0.8516 O 0 0 0 0 0 0 -1.5519 -1.8517 0.6891 C 0 0 0 0 0 0 -0.5296 -2.3679 1.5171 C 0 0 0 0 0 0 -0.2345 -3.7421 1.5126 C 0 0 0 0 0 0 -0.9642 -4.6156 0.6877 C 0 0 0 0 0 0 -1.9990 -4.1231 -0.1453 C 0 0 0 0 0 0 -2.2824 -2.7349 -0.1476 C 0 0 0 0 0 0 -3.2785 -2.2528 -0.9603 O 0 0 0 0 0 0 -2.9149 -2.1590 -2.3283 C 0 0 0 0 0 0 -2.7600 -4.9285 -0.9674 O 0 0 0 0 0 0 -2.5760 -6.3342 -0.8993 C 0 0 0 0 0 0 7.0055 5.2392 1.4268 H 0 0 0 0 0 0 8.0280 4.7301 0.0844 H 0 0 0 0 0 0 7.9256 6.4292 0.5089 H 0 0 0 0 0 0 5.7430 3.5460 -0.0736 H 0 0 0 0 0 0 5.3142 4.0249 -1.7294 H 0 0 0 0 0 0 2.8855 2.9376 -0.3686 H 0 0 0 0 0 0 0.7447 6.4358 1.0322 H 0 0 0 0 0 0 2.7920 7.7979 0.8034 H 0 0 0 0 0 0 6.6095 8.2175 2.0012 H 0 0 0 0 0 0 6.0647 9.8753 1.6366 H 0 0 0 0 0 0 4.8742 8.6311 2.0993 H 0 0 0 0 0 0 -1.2165 5.2585 0.6631 H 0 0 0 0 0 0 0.1059 -0.0771 0.4814 H 0 0 0 0 0 0 0.0228 -1.7136 2.1768 H 0 0 0 0 0 0 0.5449 -4.1307 2.1524 H 0 0 0 0 0 0 -0.7140 -5.6645 0.7171 H 0 0 0 0 0 0 -2.7520 -3.1396 -2.7755 H 0 0 0 0 0 0 -3.7163 -1.6705 -2.8823 H 0 0 0 0 0 0 -2.0099 -1.5633 -2.4551 H 0 0 0 0 0 0 -2.7576 -6.7127 0.1076 H 0 0 0 0 0 0 -3.2869 -6.8213 -1.5667 H 0 0 0 0 0 0 -1.5739 -6.6209 -1.2204 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 11 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 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 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01365949 > 2_S_11_4_1_3 > -26.6432 > 8.28763e-05 > 1 > 2_S_11_4_1_3 $$$$ ZINC01365975 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -11.2806 7.2807 -6.1748 C 0 0 0 0 0 0 -10.0398 7.9776 -6.7349 C 0 0 0 0 0 0 -8.9881 7.8280 -5.7932 O 0 0 0 0 0 0 -7.8029 8.5034 -6.0041 C 0 0 0 0 0 0 -7.4852 9.1287 -7.2375 C 0 0 0 0 0 0 -6.2503 9.7782 -7.4200 C 0 0 0 0 0 0 -5.3120 9.8140 -6.3750 C 0 0 0 0 0 0 -5.6124 9.1977 -5.1470 C 0 0 0 0 0 0 -6.8495 8.5397 -4.9522 C 0 0 0 0 0 0 -7.1391 7.9134 -3.6165 C 0 0 0 0 0 0 -8.1684 8.1753 -2.9964 O 0 0 0 0 0 0 -6.1821 7.0750 -3.1949 N 0 0 0 0 0 0 -6.1407 6.3372 -1.9955 C 0 0 0 0 0 0 -5.0865 5.5567 -1.7677 N 0 0 0 0 0 0 -5.1590 4.8846 -0.5391 C 0 0 0 0 0 0 -6.3198 5.1705 0.1527 C 0 0 0 0 0 0 -7.3329 6.3061 -0.7049 S 0 0 0 0 0 0 -6.7735 4.6263 1.4688 C 0 0 0 0 0 0 -4.0514 4.0009 -0.1582 C 0 0 0 0 0 0 -3.5673 3.9826 1.1749 C 0 0 0 0 0 0 -2.5065 3.1304 1.5544 C 0 0 0 0 0 0 -1.9330 2.2956 0.5776 C 0 0 0 0 0 0 -2.4066 2.3115 -0.7293 C 0 0 0 0 0 0 -3.4598 3.1538 -1.1255 C 0 0 0 0 0 0 -1.6501 1.3337 -1.5788 C 0 0 0 0 0 0 -0.6821 0.7204 -0.5458 C 0 0 0 0 0 0 -0.9237 1.4202 0.7150 N 0 0 0 0 0 0 -0.0106 1.0078 2.1270 S 0 0 0 0 0 0 -0.9656 0.9172 3.2383 O 0 0 0 0 0 0 0.8395 -0.1285 1.7483 O 0 0 0 0 0 0 1.0391 2.4713 2.3572 C 0 0 0 0 0 0 -11.0903 6.2203 -6.0083 H 0 0 0 0 0 0 -11.5741 7.7204 -5.2211 H 0 0 0 0 0 0 -12.1234 7.3689 -6.8601 H 0 0 0 0 0 0 -10.2568 9.0337 -6.9034 H 0 0 0 0 0 0 -9.7640 7.5253 -7.6884 H 0 0 0 0 0 0 -8.1732 9.1183 -8.0685 H 0 0 0 0 0 0 -6.0246 10.2510 -8.3649 H 0 0 0 0 0 0 -4.3668 10.3197 -6.5128 H 0 0 0 0 0 0 -4.8914 9.2497 -4.3435 H 0 0 0 0 0 0 -5.4054 6.9399 -3.8185 H 0 0 0 0 0 0 -6.3674 5.2135 2.2923 H 0 0 0 0 0 0 -7.8608 4.6483 1.5472 H 0 0 0 0 0 0 -6.4557 3.5912 1.5973 H 0 0 0 0 0 0 -4.0091 4.6319 1.9155 H 0 0 0 0 0 0 -2.1560 3.1197 2.5759 H 0 0 0 0 0 0 -3.8162 3.1523 -2.1453 H 0 0 0 0 0 0 -1.1214 1.8511 -2.3797 H 0 0 0 0 0 0 -2.3200 0.5885 -2.0089 H 0 0 0 0 0 0 -0.8742 -0.3445 -0.4067 H 0 0 0 0 0 0 0.3593 0.8350 -0.8483 H 0 0 0 0 0 0 0.4064 3.3410 2.5127 H 0 0 0 0 0 0 1.6664 2.3043 3.2299 H 0 0 0 0 0 0 1.6568 2.6013 1.4724 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 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 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 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01365975 > -29.6251 > 7.31177e-05 > 1 $$$$ ZINC01367871 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.9862 6.2542 -2.4300 C 0 0 0 0 0 0 0.9524 7.3753 -1.3764 C 0 0 0 0 0 0 -0.2517 7.3396 -0.5175 N 0 0 1 0 0 0 -1.5587 7.3454 -1.2006 C 0 0 0 0 0 0 -1.7516 8.5227 -2.1420 C 0 0 0 0 0 0 -1.5623 9.8388 -1.6701 C 0 0 0 0 0 0 -1.7398 10.9349 -2.5362 C 0 0 0 0 0 0 -2.1103 10.7192 -3.8776 C 0 0 0 0 0 0 -2.3038 9.4072 -4.3519 C 0 0 0 0 0 0 -2.1261 8.3105 -3.4858 C 0 0 0 0 0 0 -0.1476 6.5957 1.0448 S 0 0 0 0 0 0 -1.3926 6.8974 1.7656 O 0 0 0 0 0 0 1.1575 6.9491 1.6218 O 0 0 0 0 0 0 -0.1404 4.8451 0.6623 C 0 0 0 0 0 0 1.0819 4.1423 0.6183 C 0 0 0 0 0 0 1.0838 2.7650 0.3140 C 0 0 0 0 0 0 -0.1367 2.1054 0.0632 C 0 0 0 0 0 0 -1.3595 2.8062 0.1116 C 0 0 0 0 0 0 -1.3611 4.1836 0.4157 C 0 0 0 0 0 0 -0.1286 0.3528 -0.3009 S 0 0 0 0 0 0 -1.4588 -0.0444 -0.7834 O 0 0 0 0 0 0 1.0840 0.0610 -1.0767 O 0 0 0 0 0 0 0.0995 -0.3560 1.2461 N 0 0 2 0 0 0 -0.9537 -0.3349 2.2656 C 0 0 0 0 0 0 -0.7214 0.7981 3.2858 C 0 0 0 0 0 0 0.4578 0.5045 4.2283 C 0 0 0 0 0 0 0.2999 -0.8545 4.9339 C 0 0 0 0 0 0 0.1324 -1.9786 3.8953 C 0 0 0 0 0 0 -1.0484 -1.7126 2.9457 C 0 0 0 0 0 0 1.4779 -1.1352 5.8770 C 0 0 0 0 0 0 0.9008 5.2656 -1.9822 H 0 0 0 0 0 0 0.1899 6.3640 -3.1658 H 0 0 0 0 0 0 1.9280 6.2815 -2.9787 H 0 0 0 0 0 0 1.0018 8.3443 -1.8750 H 0 0 0 0 0 0 1.8461 7.3243 -0.7537 H 0 0 0 0 0 0 -1.7082 6.3996 -1.7212 H 0 0 0 0 0 0 -2.3557 7.4078 -0.4589 H 0 0 0 0 0 0 -1.2747 10.0045 -0.6409 H 0 0 0 0 0 0 -1.5913 11.9406 -2.1703 H 0 0 0 0 0 0 -2.2470 11.5603 -4.5419 H 0 0 0 0 0 0 -2.5896 9.2430 -5.3809 H 0 0 0 0 0 0 -2.2774 7.3085 -3.8599 H 0 0 0 0 0 0 2.0076 4.6650 0.8138 H 0 0 0 0 0 0 2.0101 2.2101 0.2684 H 0 0 0 0 0 0 -2.2854 2.2819 -0.0786 H 0 0 0 0 0 0 -2.2883 4.7364 0.4675 H 0 0 0 0 0 0 1.0479 -0.2419 1.5959 H 0 0 0 0 0 0 -1.9034 -0.1539 1.7584 H 0 0 0 0 0 0 -0.5755 1.7565 2.7892 H 0 0 0 0 0 0 -1.6245 0.9150 3.8871 H 0 0 0 0 0 0 0.5337 1.3011 4.9697 H 0 0 0 0 0 0 1.3916 0.5239 3.6654 H 0 0 0 0 0 0 -0.6059 -0.8182 5.5420 H 0 0 0 0 0 0 -0.0193 -2.9338 4.3996 H 0 0 0 0 0 0 1.0482 -2.0863 3.3125 H 0 0 0 0 0 0 -1.9770 -1.7631 3.5161 H 0 0 0 0 0 0 -1.1156 -2.5020 2.1951 H 0 0 0 0 0 0 2.4218 -1.1874 5.3332 H 0 0 0 0 0 0 1.5726 -0.3548 6.6327 H 0 0 0 0 0 0 1.3449 -2.0823 6.4012 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 3 11 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 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 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC01367871 > -11.9654 > 7.6027e-05 > 1 > 3_S_11_4_2 > 23_S_20_24_47 $$$$ ZINC01395470 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.1657 -2.8228 1.2379 C 0 0 0 0 0 0 0.5472 -2.8401 -0.1292 C 0 0 1 0 0 0 -0.1088 -2.5161 -0.9351 H 0 0 0 0 0 0 1.7623 -1.8900 -0.1127 C 0 0 0 0 0 0 2.8987 -2.3176 0.0884 O 0 0 0 0 0 0 1.6092 -0.4657 -0.3185 N 0 0 0 0 0 0 0.3557 0.1191 -0.5158 C 0 0 0 0 0 0 0.4740 1.4696 -0.6969 C 0 0 0 0 0 0 1.8717 1.7641 -0.5983 C 0 0 0 0 0 0 2.5712 0.5436 -0.3616 C 0 0 0 0 0 0 3.9743 0.5319 -0.2250 C 0 0 0 0 0 0 4.7051 1.7296 -0.3213 C 0 0 0 0 0 0 4.0355 2.9539 -0.5559 C 0 0 0 0 0 0 2.6336 2.9516 -0.6898 C 0 0 0 0 0 0 4.6650 4.1731 -0.6657 O 0 0 0 0 0 0 6.0786 4.2128 -0.5379 C 0 0 0 0 0 0 -0.6518 2.4283 -0.9561 C 0 0 0 0 0 0 -0.8283 2.7316 -2.4417 C 0 0 0 0 0 0 -1.4169 1.8570 -3.2960 C 0 0 0 0 0 0 -1.5906 2.0738 -4.6585 N 0 0 0 0 0 0 -1.0766 3.2624 -5.2299 C 0 0 0 0 0 0 -1.1436 3.4621 -6.4449 O 0 0 0 0 0 0 -0.4947 4.2007 -4.3532 N 0 0 0 0 0 0 -0.3479 4.0160 -2.9617 C 0 0 0 0 0 0 0.1576 4.8961 -2.2600 O 0 0 0 0 0 0 0.0158 5.4477 -4.8896 C 0 0 0 0 0 0 -2.2386 1.1581 -5.5783 C 0 0 0 0 0 0 -1.8583 0.6495 -2.9039 O 0 0 0 0 0 0 1.0086 -4.1624 -0.4060 O 0 0 0 0 0 0 0.1413 -5.1137 -0.9012 C 0 0 0 0 0 0 0.6943 -6.3807 -1.1751 C 0 0 0 0 0 0 -0.1020 -7.4234 -1.6864 C 0 0 0 0 0 0 -1.4707 -7.2076 -1.9300 C 0 0 0 0 0 0 -2.0379 -5.9483 -1.6606 C 0 0 0 0 0 0 -1.2396 -4.9056 -1.1499 C 0 0 0 0 0 0 -1.0283 -3.4869 1.2563 H 0 0 0 0 0 0 0.5118 -3.1522 2.0269 H 0 0 0 0 0 0 -0.5137 -1.8240 1.5006 H 0 0 0 0 0 0 -0.5606 -0.4514 -0.5247 H 0 0 0 0 0 0 4.4930 -0.3985 -0.0465 H 0 0 0 0 0 0 5.7781 1.6821 -0.2117 H 0 0 0 0 0 0 2.1286 3.8893 -0.8675 H 0 0 0 0 0 0 6.3998 3.8631 0.4442 H 0 0 0 0 0 0 6.5655 3.6180 -1.3118 H 0 0 0 0 0 0 6.4207 5.2416 -0.6492 H 0 0 0 0 0 0 -1.5895 2.0176 -0.5812 H 0 0 0 0 0 0 -0.5017 3.3483 -0.3895 H 0 0 0 0 0 0 1.0922 5.4562 -4.7096 H 0 0 0 0 0 0 -0.1871 5.5386 -5.9562 H 0 0 0 0 0 0 -0.4805 6.2597 -4.3552 H 0 0 0 0 0 0 -2.8111 1.7312 -6.3110 H 0 0 0 0 0 0 -1.4496 0.5763 -6.0574 H 0 0 0 0 0 0 -2.9406 0.5256 -5.0379 H 0 0 0 0 0 0 -2.1353 0.1939 -3.6829 H 0 0 0 0 0 0 1.7450 -6.5515 -0.9898 H 0 0 0 0 0 0 0.3396 -8.3881 -1.8903 H 0 0 0 0 0 0 -2.0836 -8.0071 -2.3212 H 0 0 0 0 0 0 -3.0894 -5.7824 -1.8445 H 0 0 0 0 0 0 -1.7184 -3.9599 -0.9534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 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 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC01395470 > 2_S_29_4_1_3 > 30.0815 > 6.69989e-05 > 1 > 2_S_29_4_1_3 $$$$ ZINC01421367 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.4012 5.7138 1.3881 C 0 0 0 0 0 0 2.3574 4.3136 1.6171 O 0 0 0 0 0 0 1.3332 3.6236 1.0148 C 0 0 0 0 0 0 0.0154 4.1426 0.9994 C 0 0 0 0 0 0 -1.0344 3.4322 0.3841 C 0 0 0 0 0 0 -0.7902 2.1747 -0.2104 C 0 0 0 0 0 0 0.5169 1.6498 -0.1883 C 0 0 0 0 0 0 1.5736 2.3632 0.4104 C 0 0 0 0 0 0 3.2147 1.6174 0.2869 S 0 0 0 0 0 0 4.2147 2.3857 1.0426 O 0 0 0 0 0 0 3.0736 0.1715 0.5264 O 0 0 0 0 0 0 3.5791 1.7958 -1.3910 N 0 0 0 0 0 0 3.2969 0.7012 -2.3165 C 0 0 0 0 0 0 3.7934 1.2432 -3.6600 C 0 0 2 0 0 0 4.8759 1.1009 -3.6839 H 0 0 0 0 0 0 3.5378 2.7521 -3.5773 C 0 0 0 0 0 0 3.5709 3.0090 -2.0777 C 0 0 0 0 0 0 3.4368 4.1237 -1.5803 O 0 0 0 0 0 0 3.2075 0.5559 -4.8853 C 0 0 0 0 0 0 1.8105 0.5330 -5.0975 C 0 0 0 0 0 0 1.2748 -0.1060 -6.2322 C 0 0 0 0 0 0 2.1308 -0.7240 -7.1633 C 0 0 0 0 0 0 3.5235 -0.7027 -6.9587 C 0 0 0 0 0 0 4.0606 -0.0649 -5.8236 C 0 0 0 0 0 0 -1.8749 1.4174 -0.9145 C 0 0 0 0 0 0 -1.6246 0.7520 -1.9171 O 0 0 0 0 0 0 -3.0852 1.4821 -0.3465 N 0 0 0 0 0 0 -4.2782 0.8015 -0.8353 C 0 0 0 0 0 0 -4.9901 1.6581 -1.9023 C 0 0 0 0 0 0 -6.2930 0.9952 -2.3779 C 0 0 0 0 0 0 -7.2308 0.6938 -1.1982 C 0 0 0 0 0 0 -6.5248 -0.1643 -0.1366 C 0 0 0 0 0 0 -5.2240 0.4997 0.3432 C 0 0 0 0 0 0 2.1977 5.9592 0.3443 H 0 0 0 0 0 0 1.6937 6.2438 2.0258 H 0 0 0 0 0 0 3.3992 6.0829 1.6242 H 0 0 0 0 0 0 -0.2023 5.0948 1.4593 H 0 0 0 0 0 0 -2.0226 3.8692 0.3618 H 0 0 0 0 0 0 0.7182 0.6903 -0.6419 H 0 0 0 0 0 0 3.8039 -0.2167 -2.0152 H 0 0 0 0 0 0 2.2247 0.5076 -2.3289 H 0 0 0 0 0 0 2.5485 3.0242 -3.9444 H 0 0 0 0 0 0 4.2846 3.3367 -4.1139 H 0 0 0 0 0 0 1.1368 1.0014 -4.3937 H 0 0 0 0 0 0 0.2054 -0.1230 -6.3867 H 0 0 0 0 0 0 1.7191 -1.2149 -8.0333 H 0 0 0 0 0 0 4.1807 -1.1775 -7.6731 H 0 0 0 0 0 0 5.1317 -0.0584 -5.6806 H 0 0 0 0 0 0 -3.1640 2.0144 0.5046 H 0 0 0 0 0 0 -3.9856 -0.1494 -1.2877 H 0 0 0 0 0 0 -5.2142 2.6469 -1.4999 H 0 0 0 0 0 0 -4.3304 1.8147 -2.7574 H 0 0 0 0 0 0 -6.0585 0.0692 -2.9051 H 0 0 0 0 0 0 -6.7964 1.6399 -3.0993 H 0 0 0 0 0 0 -8.1255 0.1822 -1.5557 H 0 0 0 0 0 0 -7.5704 1.6288 -0.7500 H 0 0 0 0 0 0 -6.3013 -1.1484 -0.5513 H 0 0 0 0 0 0 -7.1916 -0.3321 0.7100 H 0 0 0 0 0 0 -4.7281 -0.1521 1.0641 H 0 0 0 0 0 0 -5.4684 1.4211 0.8737 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 3 8 2 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 25 1 0 0 0 7 8 1 0 0 0 7 39 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 40 1 0 0 0 13 41 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 42 1 0 0 0 16 43 1 0 0 0 17 18 2 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 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC01421367 > 14_R_13_19_16_15 > 8.05732 > 8.71956e-05 > 1 > 14_R_13_19_16_15 $$$$ ZINC01431784 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.6498 5.2725 -6.2408 C 0 0 0 0 0 0 -1.9654 5.2161 -5.4604 C 0 0 0 0 0 0 -2.0177 4.0053 -4.7281 O 0 0 0 0 0 0 -3.0853 3.7552 -3.9508 C 0 0 0 0 0 0 -4.0659 4.4948 -3.8319 O 0 0 0 0 0 0 -2.9764 2.4111 -3.2057 C 0 0 2 0 0 0 -2.3160 1.7716 -3.7908 H 0 0 0 0 0 0 -4.3512 1.6992 -3.0605 C 0 0 2 0 0 0 -5.0056 2.3837 -2.5161 H 0 0 0 0 0 0 -4.2601 0.4166 -2.2079 C 0 0 0 0 0 0 -3.3894 0.5852 -0.9761 C 0 0 0 0 0 0 -2.4720 1.5623 -0.8044 C 0 0 0 0 0 0 -2.2820 2.6129 -1.8372 C 0 0 0 0 0 0 -1.5640 3.5953 -1.6274 O 0 0 0 0 0 0 -1.6173 1.6337 0.4610 C 0 0 1 0 0 0 -1.5686 2.6820 0.7607 H 0 0 0 0 0 0 -2.2923 0.8957 1.6477 C 0 0 0 0 0 0 -3.0956 -0.3472 1.2411 C 0 0 0 0 0 0 -3.2867 -1.2547 2.0421 O 0 0 0 0 0 0 -3.6116 -0.3889 0.0041 N 0 0 0 0 0 0 -0.1842 1.1638 0.2057 C 0 0 0 0 0 0 0.1333 -0.2046 0.0808 C 0 0 0 0 0 0 1.4582 -0.6071 -0.1645 C 0 0 0 0 0 0 2.4918 0.3518 -0.3017 C 0 0 0 0 0 0 2.1801 1.7262 -0.1933 C 0 0 0 0 0 0 0.8433 2.1194 0.0654 C 0 0 0 0 0 0 3.2201 2.6196 -0.3494 O 0 0 0 0 0 0 2.9215 4.0073 -0.3651 C 0 0 0 0 0 0 3.8096 0.0239 -0.5470 O 0 0 0 0 0 0 4.1626 -1.3482 -0.6258 C 0 0 0 0 0 0 -5.0001 1.4057 -4.3841 C 0 0 0 0 0 0 -6.1947 1.8954 -4.8484 C 0 0 0 0 0 0 -6.5235 1.4311 -6.1552 C 0 0 0 0 0 0 -5.5732 0.5924 -6.6743 C 0 0 0 0 0 0 -4.2500 0.3597 -5.5677 S 0 0 0 0 0 0 -0.5716 4.4377 -6.9376 H 0 0 0 0 0 0 -0.5786 6.1964 -6.8146 H 0 0 0 0 0 0 0.2060 5.2298 -5.5667 H 0 0 0 0 0 0 -2.8137 5.2726 -6.1442 H 0 0 0 0 0 0 -2.0352 6.0646 -4.7780 H 0 0 0 0 0 0 -3.8108 -0.3839 -2.7974 H 0 0 0 0 0 0 -5.2602 0.0767 -1.9333 H 0 0 0 0 0 0 -1.5660 0.6454 2.4221 H 0 0 0 0 0 0 -3.0110 1.5683 2.1166 H 0 0 0 0 0 0 -4.2092 -1.1710 -0.2184 H 0 0 0 0 0 0 -0.6288 -0.9632 0.1720 H 0 0 0 0 0 0 1.6559 -1.6642 -0.2466 H 0 0 0 0 0 0 0.5812 3.1631 0.1468 H 0 0 0 0 0 0 2.2124 4.2551 -1.1564 H 0 0 0 0 0 0 2.5248 4.3398 0.5949 H 0 0 0 0 0 0 3.8360 4.5688 -0.5550 H 0 0 0 0 0 0 5.2349 -1.4326 -0.8021 H 0 0 0 0 0 0 3.9397 -1.8717 0.3048 H 0 0 0 0 0 0 3.6530 -1.8439 -1.4530 H 0 0 0 0 0 0 -6.8358 2.5731 -4.3025 H 0 0 0 0 0 0 -7.4313 1.7286 -6.6606 H 0 0 0 0 0 0 -5.5646 0.1016 -7.6373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 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 13 1 0 0 0 6 8 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 41 1 0 0 0 10 42 1 0 0 0 11 20 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 1 0 0 0 15 17 1 0 0 0 15 21 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 20 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 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 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 M END > ZINC01431784 > 6_R_4_13_8_7 > 8_S_31_6_10_9 > 15_S_12_21_17_16 > 17.7997 > 5.9571e-05 > 1 > 6_R_4_13_8_7 > 8_S_31_6_10_9 > 15_S_12_21_17_16 $$$$ ZINC01471270 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.5352 -1.5714 -3.9770 C 0 0 0 0 0 0 2.5561 -0.6940 -3.2477 C 0 0 0 0 0 0 1.9370 -0.1354 -2.1034 O 0 0 0 0 0 0 2.5559 0.8382 -1.4062 C 0 0 0 0 0 0 3.6990 1.2235 -1.6730 O 0 0 0 0 0 0 1.7077 1.3925 -0.2976 C 0 0 0 0 0 0 2.1837 2.3043 0.5921 C 0 0 0 0 0 0 1.4181 2.7805 1.6277 O 0 0 0 0 0 0 0.2140 2.1963 1.9362 C 0 0 0 0 0 0 -0.4197 2.5919 3.1682 C 0 0 0 0 0 0 -1.5931 2.0447 3.5257 C 0 0 0 0 0 0 -2.2076 1.0639 2.6957 N 0 0 0 0 0 0 -1.6175 0.6134 1.5402 C 0 0 0 0 0 0 -2.1181 -0.3012 0.8794 O 0 0 0 0 0 0 -0.3658 1.2789 1.1310 C 0 0 0 0 0 0 0.2648 0.8825 -0.2005 C 0 0 1 0 0 0 0.3099 -0.2082 -0.1975 H 0 0 0 0 0 0 -0.5908 1.3494 -1.3796 C 0 0 0 0 0 0 -0.6854 2.7184 -1.6975 C 0 0 0 0 0 0 -1.4602 3.1378 -2.7935 C 0 0 0 0 0 0 -2.1574 2.1940 -3.5885 C 0 0 0 0 0 0 -2.0744 0.8193 -3.2675 C 0 0 0 0 0 0 -1.2888 0.4083 -2.1623 C 0 0 0 0 0 0 -2.7744 -0.0576 -4.0707 O 0 0 0 0 0 0 -2.7974 -1.4301 -3.7094 C 0 0 0 0 0 0 -2.9317 2.5380 -4.6777 O 0 0 0 0 0 0 -3.0221 3.9074 -5.0385 C 0 0 0 0 0 0 -3.4922 0.4511 3.1083 C 0 0 0 0 0 0 -3.3846 -0.9212 3.7730 C 0 0 0 0 0 0 -4.4306 -1.8530 3.6376 C 0 0 0 0 0 0 -4.3099 -3.1038 4.2645 C 0 0 0 0 0 0 -3.1463 -3.3757 5.0026 C 0 0 0 0 0 0 -2.1416 -2.4911 5.1427 N 0 0 0 0 0 0 -2.2607 -1.2950 4.5383 C 0 0 0 0 0 0 -2.2714 2.4261 4.8371 C 0 0 0 0 0 0 3.4449 2.8687 0.6073 N 0 0 0 0 0 0 1.1772 -2.3749 -3.3332 H 0 0 0 0 0 0 0.6721 -0.9836 -4.2922 H 0 0 0 0 0 0 1.9752 -2.0228 -4.8659 H 0 0 0 0 0 0 2.9061 0.0983 -3.9113 H 0 0 0 0 0 0 3.4243 -1.2818 -2.9473 H 0 0 0 0 0 0 0.0615 3.3271 3.7980 H 0 0 0 0 0 0 -0.1575 3.4523 -1.1050 H 0 0 0 0 0 0 -1.5014 4.1944 -3.0053 H 0 0 0 0 0 0 -1.2057 -0.6333 -1.8938 H 0 0 0 0 0 0 -3.2089 -1.5732 -2.7091 H 0 0 0 0 0 0 -3.4328 -1.9743 -4.4077 H 0 0 0 0 0 0 -1.8012 -1.8715 -3.7583 H 0 0 0 0 0 0 -3.4704 4.5009 -4.2407 H 0 0 0 0 0 0 -2.0441 4.3184 -5.2921 H 0 0 0 0 0 0 -3.6582 4.0049 -5.9181 H 0 0 0 0 0 0 -4.0838 1.1020 3.7484 H 0 0 0 0 0 0 -4.1235 0.3462 2.2232 H 0 0 0 0 0 0 -5.3132 -1.6164 3.0612 H 0 0 0 0 0 0 -5.0906 -3.8448 4.1801 H 0 0 0 0 0 0 -3.0204 -4.3280 5.4964 H 0 0 0 0 0 0 -1.4314 -0.6181 4.6792 H 0 0 0 0 0 0 -2.5708 1.5504 5.4138 H 0 0 0 0 0 0 -1.5930 2.9989 5.4709 H 0 0 0 0 0 0 -3.1474 3.0488 4.6523 H 0 0 0 0 0 0 3.7241 3.5629 1.2843 H 0 0 0 0 0 0 4.1193 2.6339 -0.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 35 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 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC01471270 > 16_R_6_15_18_17 > 31.9723 > 8.80218e-05 > 1 > 16_R_6_15_18_17 $$$$ ZINC01486055 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.4395 4.3586 0.9957 C 0 0 0 0 0 0 -1.1863 3.6027 0.6069 C 0 0 0 0 0 0 0.0489 4.2550 0.4384 C 0 0 0 0 0 0 1.1279 3.4324 0.0770 C 0 0 0 0 0 0 0.9897 2.1081 -0.0945 N 0 0 0 0 0 0 -0.2239 1.6015 0.0900 C 0 0 0 0 0 0 -1.3175 2.2743 0.4324 N 0 0 0 0 0 0 -0.3736 0.1093 -0.0970 C 0 0 0 0 0 0 2.3461 3.9624 -0.1041 N 0 0 0 0 0 0 3.5425 3.2676 -0.5383 C 0 0 0 0 0 0 4.7522 4.1780 -0.5755 C 0 0 0 0 0 0 5.4552 4.3743 -1.7795 C 0 0 0 0 0 0 6.5761 5.2237 -1.8060 C 0 0 0 0 0 0 7.0017 5.8752 -0.6316 C 0 0 0 0 0 0 6.3011 5.6937 0.5836 C 0 0 0 0 0 0 5.1727 4.8359 0.5989 C 0 0 0 0 0 0 6.7645 6.3737 1.6916 O 0 0 0 0 0 0 6.1055 6.1650 2.9314 C 0 0 0 0 0 0 8.0980 6.7002 -0.6847 O 0 0 0 0 0 0 9.2439 6.3092 -0.0369 C 0 0 0 0 0 0 9.9374 7.3478 0.6233 C 0 0 0 0 0 0 11.0898 7.0578 1.3110 C 0 0 0 0 0 0 11.5426 5.7170 1.3289 C 0 0 0 0 0 0 12.5933 5.1342 1.8967 N 0 0 0 0 0 0 12.4956 3.7917 1.5524 C 0 0 0 0 0 0 11.3941 3.5475 0.7764 C 0 0 0 0 0 0 10.7544 4.7748 0.6140 N 0 0 0 0 0 0 9.6115 5.0298 -0.0839 N 0 0 0 0 0 0 10.9904 2.2822 0.2448 N 0 3 0 0 0 0 9.9883 2.2060 -0.4544 O 0 0 0 0 0 0 11.6893 1.3127 0.5216 O 0 5 0 0 0 0 0.2305 5.9631 0.6633 Cl 0 0 0 0 0 0 -2.6680 5.1171 0.2474 H 0 0 0 0 0 0 -3.2967 3.6900 1.0781 H 0 0 0 0 0 0 -2.2973 4.8526 1.9566 H 0 0 0 0 0 0 -0.1909 -0.4035 0.8466 H 0 0 0 0 0 0 -1.3788 -0.1394 -0.4374 H 0 0 0 0 0 0 0.3374 -0.2612 -0.8355 H 0 0 0 0 0 0 2.4002 4.9664 -0.0183 H 0 0 0 0 0 0 3.7425 2.4362 0.1395 H 0 0 0 0 0 0 3.3644 2.8330 -1.5231 H 0 0 0 0 0 0 5.1406 3.8749 -2.6845 H 0 0 0 0 0 0 7.1209 5.3706 -2.7266 H 0 0 0 0 0 0 4.6092 4.6620 1.5025 H 0 0 0 0 0 0 6.6020 6.7505 3.7050 H 0 0 0 0 0 0 5.0650 6.4897 2.8895 H 0 0 0 0 0 0 6.1468 5.1176 3.2337 H 0 0 0 0 0 0 9.5466 8.3606 0.5962 H 0 0 0 0 0 0 11.6521 7.8190 1.8400 H 0 0 0 0 0 0 13.2372 3.0811 1.8910 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 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 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 36 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 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 28 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 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01486055 > -99.6703 > 9.49389e-05 > 1 $$$$ ZINC01486055 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.4019 4.4294 1.0501 C 0 0 0 0 0 0 -1.1541 3.6538 0.6825 C 0 0 0 0 0 0 0.0801 4.2939 0.4644 C 0 0 0 0 0 0 1.1510 3.4514 0.1278 C 0 0 0 0 0 0 1.0121 2.1206 0.0259 N 0 0 0 0 0 0 -0.2008 1.6261 0.2519 C 0 0 0 0 0 0 -1.2869 2.3187 0.5765 N 0 0 0 0 0 0 -0.3617 0.1275 0.1394 C 0 0 0 0 0 0 2.3667 3.9722 -0.0972 N 0 0 0 0 0 0 3.5341 3.2639 -0.5852 C 0 0 0 0 0 0 4.7655 4.1463 -0.6368 C 0 0 0 0 0 0 5.4900 4.2813 -1.8363 C 0 0 0 0 0 0 6.6299 5.1042 -1.8786 C 0 0 0 0 0 0 7.0523 5.7902 -0.7228 C 0 0 0 0 0 0 6.3300 5.6715 0.4877 C 0 0 0 0 0 0 5.1846 4.8375 0.5188 C 0 0 0 0 0 0 6.7945 6.3800 1.5784 O 0 0 0 0 0 0 5.9816 6.4071 2.7450 C 0 0 0 0 0 0 8.1639 6.5908 -0.7887 O 0 0 0 0 0 0 9.2630 6.1964 -0.0746 C 0 0 0 0 0 0 9.7341 7.1370 0.8733 C 0 0 0 0 0 0 10.8277 6.8142 1.6400 C 0 0 0 0 0 0 11.3662 5.5646 1.3873 C 0 0 0 0 0 0 12.5757 3.7274 1.3855 C 0 0 0 0 0 0 11.6081 3.5418 0.4256 C 0 0 0 0 0 0 10.8788 4.7254 0.4716 N 0 0 0 0 0 0 9.7875 4.9916 -0.3325 N 0 0 0 0 0 0 11.4218 2.3890 -0.4084 N 0 3 0 0 0 0 10.5178 2.3746 -1.2319 O 0 0 0 0 0 0 12.2083 1.4646 -0.2374 O 0 5 0 0 0 0 0.2720 6.0102 0.6024 Cl 0 0 0 0 0 0 -2.6405 5.1504 0.2685 H 0 0 0 0 0 0 -3.2583 3.7664 1.1758 H 0 0 0 0 0 0 -2.2481 4.9697 1.9839 H 0 0 0 0 0 0 -0.3450 -0.3242 1.1306 H 0 0 0 0 0 0 -1.3104 -0.1201 -0.3369 H 0 0 0 0 0 0 0.4413 -0.3100 -0.4539 H 0 0 0 0 0 0 2.3959 4.9806 -0.1010 H 0 0 0 0 0 0 3.7344 2.4100 0.0641 H 0 0 0 0 0 0 3.3140 2.8597 -1.5746 H 0 0 0 0 0 0 5.1737 3.7568 -2.7271 H 0 0 0 0 0 0 7.1836 5.2044 -2.8009 H 0 0 0 0 0 0 4.6037 4.7052 1.4192 H 0 0 0 0 0 0 6.4319 7.0685 3.4850 H 0 0 0 0 0 0 4.9824 6.7891 2.5290 H 0 0 0 0 0 0 5.8989 5.4175 3.1966 H 0 0 0 0 0 0 9.2062 8.0800 0.9908 H 0 0 0 0 0 0 11.2408 7.4771 2.3946 H 0 0 0 0 0 0 13.3654 3.0461 1.6854 H 0 0 0 0 0 0 12.4161 4.9860 1.9751 N 0 3 0 0 0 0 12.9995 5.3702 2.7119 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 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 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 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 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 26 1 0 0 0 23 50 2 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 50 51 1 0 0 0 M CHG 3 28 1 30 -1 50 1 M END > ZINC01486055 > -53.4185 > 0.000101434 > 1 $$$$ ZINC01487317 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 11.3738 9.4794 0.2288 C 0 0 0 0 0 0 10.2202 8.7422 0.6059 O 0 0 0 0 0 0 10.0067 7.5201 0.0069 C 0 0 0 0 0 0 10.8599 6.9487 -0.9671 C 0 0 0 0 0 0 10.5581 5.6924 -1.5257 C 0 0 0 0 0 0 9.4050 4.9845 -1.1236 C 0 0 0 0 0 0 8.5479 5.5429 -0.1396 C 0 0 0 0 0 0 8.8613 6.8067 0.4092 C 0 0 0 0 0 0 7.3606 4.7510 0.3438 C 0 0 1 0 0 0 7.1868 4.5531 1.8352 C 0 0 0 0 0 0 6.1459 5.2934 1.0304 C 0 0 2 0 0 0 6.0420 6.3678 1.1698 H 0 0 0 0 0 0 4.9755 4.5458 0.4524 C 0 0 0 0 0 0 5.5286 3.4879 -0.4056 N 0 0 0 0 0 0 6.9027 3.7308 -0.6355 C 0 0 0 0 0 0 7.6979 3.1776 -1.5786 C 0 0 0 0 0 0 9.0701 3.6800 -1.7774 C 0 0 0 0 0 0 9.8705 3.0766 -2.4905 O 0 0 0 0 0 0 4.8352 2.3911 -0.8171 C 0 0 0 0 0 0 5.3693 1.3982 -1.3069 O 0 0 0 0 0 0 3.3654 2.3434 -0.6066 C 0 0 0 0 0 0 2.5562 1.3242 -0.1686 C 0 0 0 0 0 0 1.2027 1.8076 -0.2025 C 0 0 0 0 0 0 -0.0574 1.2647 0.1274 C 0 0 0 0 0 0 -1.2495 2.0193 -0.0168 C 0 0 0 0 0 0 -1.1816 3.3487 -0.5045 C 0 0 0 0 0 0 0.0687 3.9103 -0.8779 C 0 0 0 0 0 0 1.2270 3.1371 -0.7029 C 0 0 0 0 0 0 2.5519 3.4156 -0.9543 N 0 0 0 0 0 0 2.8744 4.2739 -1.3757 H 0 0 0 0 0 0 0.2587 5.1838 -1.3770 O 0 0 0 0 0 0 -0.7592 5.7308 -2.2039 C 0 0 0 0 0 0 -2.3382 4.0781 -0.6060 O 0 0 0 0 0 0 -2.7771 4.6116 0.6329 C 0 0 0 0 0 0 -2.4996 1.5280 0.2993 O 0 0 0 0 0 0 -2.6163 0.1751 0.7133 C 0 0 0 0 0 0 11.3566 9.7313 -0.8325 H 0 0 0 0 0 0 11.4022 10.4142 0.7885 H 0 0 0 0 0 0 12.2891 8.9313 0.4562 H 0 0 0 0 0 0 11.7504 7.4540 -1.3076 H 0 0 0 0 0 0 11.2135 5.2746 -2.2776 H 0 0 0 0 0 0 8.2263 7.2428 1.1656 H 0 0 0 0 0 0 6.9373 3.5560 2.1933 H 0 0 0 0 0 0 7.8024 5.1452 2.5097 H 0 0 0 0 0 0 4.3715 5.2361 -0.1367 H 0 0 0 0 0 0 4.3618 4.1430 1.2601 H 0 0 0 0 0 0 7.3545 2.4227 -2.2688 H 0 0 0 0 0 0 2.8775 0.3416 0.1458 H 0 0 0 0 0 0 -0.0750 0.2531 0.4980 H 0 0 0 0 0 0 -1.2174 4.9785 -2.8482 H 0 0 0 0 0 0 -1.5329 6.2144 -1.6076 H 0 0 0 0 0 0 -0.3247 6.4939 -2.8493 H 0 0 0 0 0 0 -3.0505 3.8272 1.3393 H 0 0 0 0 0 0 -2.0053 5.2351 1.0864 H 0 0 0 0 0 0 -3.6568 5.2337 0.4694 H 0 0 0 0 0 0 -2.2462 -0.5097 -0.0509 H 0 0 0 0 0 0 -2.0848 -0.0024 1.6491 H 0 0 0 0 0 0 -3.6673 -0.0585 0.8829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 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 41 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 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 47 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 26 27 2 0 0 0 26 33 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC01487317 > 9_R_15_7_11_10 > 11_S_13_9_10_12 > 74.6736 > 0.00013911 > 1 > 9_R_15_7_11_10 > 11_S_13_9_10_12 $$$$ ZINC01490989 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.8599 8.1616 -6.7797 C 0 0 0 0 0 0 -2.0608 7.8848 -5.2873 C 0 0 0 0 0 0 -1.1657 6.8655 -4.8780 O 0 0 0 0 0 0 -1.1679 6.4595 -3.5934 C 0 0 0 0 0 0 -1.9184 6.9264 -2.7348 O 0 0 0 0 0 0 -0.1706 5.3849 -3.3188 C 0 0 0 0 0 0 0.6595 4.8562 -4.3361 C 0 0 0 0 0 0 1.5925 3.8445 -4.0395 C 0 0 0 0 0 0 1.7041 3.3492 -2.7273 C 0 0 0 0 0 0 0.8817 3.8603 -1.6991 C 0 0 0 0 0 0 -0.0471 4.8785 -2.0046 C 0 0 0 0 0 0 0.9821 3.3432 -0.2649 C 0 0 1 0 0 0 0.0558 3.6149 0.2432 H 0 0 0 0 0 0 1.0843 1.8295 -0.1751 C 0 0 0 0 0 0 -0.0804 1.0391 -0.2541 C 0 0 0 0 0 0 -0.0014 -0.3618 -0.1424 C 0 0 0 0 0 0 1.2598 -0.9544 0.0742 C 0 0 0 0 0 0 2.4205 -0.1605 0.1417 C 0 0 0 0 0 0 2.3616 1.2453 -0.0165 C 0 0 0 0 0 0 3.5414 2.1518 0.0160 C 0 0 0 0 0 0 3.2891 3.5235 0.2932 C 0 0 0 0 0 0 4.3427 4.4455 0.4114 C 0 0 0 0 0 0 5.6661 4.0313 0.2072 C 0 0 0 0 0 0 5.9329 2.6944 -0.1292 C 0 0 0 0 0 0 4.8843 1.7440 -0.2398 C 0 0 0 0 0 0 5.1231 0.4386 -0.6206 O 0 0 0 0 0 0 6.4603 0.0133 -0.8419 C 0 0 0 0 0 0 2.0108 3.9983 0.4734 O 0 0 0 0 0 0 -1.1348 -1.0837 -0.2306 N 0 0 0 0 0 0 -1.3736 -2.7799 -0.3960 S 0 0 0 0 0 0 -0.6525 -3.4198 0.7106 O 0 0 0 0 0 0 -2.8216 -2.9445 -0.5662 O 0 0 0 0 0 0 -0.5484 -3.1727 -1.9687 C 0 0 0 0 0 0 -0.8401 8.4885 -6.9838 H 0 0 0 0 0 0 -2.0525 7.2678 -7.3735 H 0 0 0 0 0 0 -2.5370 8.9437 -7.1232 H 0 0 0 0 0 0 -3.0890 7.5735 -5.0968 H 0 0 0 0 0 0 -1.8793 8.7916 -4.7082 H 0 0 0 0 0 0 0.5928 5.2211 -5.3511 H 0 0 0 0 0 0 2.2264 3.4484 -4.8197 H 0 0 0 0 0 0 2.4281 2.5764 -2.5156 H 0 0 0 0 0 0 -0.6704 5.2801 -1.2175 H 0 0 0 0 0 0 -1.0344 1.5243 -0.4004 H 0 0 0 0 0 0 1.3599 -2.0209 0.2089 H 0 0 0 0 0 0 3.3547 -0.6611 0.3369 H 0 0 0 0 0 0 4.1270 5.4778 0.6458 H 0 0 0 0 0 0 6.4741 4.7434 0.2896 H 0 0 0 0 0 0 6.9631 2.4273 -0.3047 H 0 0 0 0 0 0 6.4600 -1.0443 -1.1056 H 0 0 0 0 0 0 6.9210 0.5567 -1.6679 H 0 0 0 0 0 0 7.0702 0.1271 0.0554 H 0 0 0 0 0 0 -2.0008 -0.5731 -0.1622 H 0 0 0 0 0 0 0.5116 -2.9460 -1.8902 H 0 0 0 0 0 0 -0.6836 -4.2344 -2.1646 H 0 0 0 0 0 0 -1.0054 -2.5897 -2.7646 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 37 1 0 0 0 2 38 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 28 1 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 43 1 0 0 0 16 17 1 0 0 0 16 29 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 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01490989 > 12_S_28_14_10_13 > -22.764 > 8.43965e-05 > 1 > 12_S_28_14_10_13 $$$$ ZINC01628599 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.4807 5.7338 2.3997 C 0 0 0 0 0 0 -1.9124 4.4665 1.7952 C 0 0 0 0 0 0 -0.6086 4.4652 1.2540 C 0 0 0 0 0 0 -0.0817 3.2882 0.6858 C 0 0 0 0 0 0 -0.8661 2.1194 0.6515 C 0 0 0 0 0 0 -2.1641 2.1102 1.1980 C 0 0 0 0 0 0 -2.6893 3.2882 1.7657 C 0 0 0 0 0 0 -0.1729 0.6063 -0.0068 S 0 0 0 0 0 0 -1.2849 -0.2623 -0.4219 O 0 0 0 0 0 0 0.8637 0.9839 -0.9790 O 0 0 0 0 0 0 0.6493 -0.1470 1.4659 C 0 0 1 0 0 0 -0.0559 0.1130 2.2522 H 0 0 0 0 0 0 0.6794 -1.7058 1.3680 C 0 0 1 0 0 0 -0.2669 -2.0517 0.9508 H 0 0 0 0 0 0 1.7609 -2.2513 0.4348 C 0 0 0 0 0 0 1.6042 -2.1480 -0.9646 C 0 0 0 0 0 0 2.6040 -2.6185 -1.8332 C 0 0 0 0 0 0 3.7649 -3.2084 -1.3062 C 0 0 0 0 0 0 3.9200 -3.3352 0.0866 C 0 0 0 0 0 0 2.9210 -2.8673 0.9763 C 0 0 0 0 0 0 3.0463 -3.0196 2.3258 N 0 0 0 0 0 0 1.9209 -2.9596 3.1543 C 0 0 0 0 0 0 0.7690 -2.3623 2.7424 C 0 0 0 0 0 0 -0.4158 -2.3503 3.6143 C 0 0 0 0 0 0 -1.4808 -1.7991 3.3198 O 0 0 0 0 0 0 -0.2546 -2.9890 4.8627 N 0 0 0 0 0 0 0.9395 -3.5967 5.2833 C 0 0 0 0 0 0 1.0918 -4.1437 6.3720 O 0 0 0 0 0 0 2.0026 -3.5574 4.3947 N 0 0 0 0 0 0 2.8349 -4.0369 4.6964 H 0 0 0 0 0 0 -1.3955 -2.9892 5.7525 C 0 0 0 0 0 0 4.3790 -3.1781 2.9127 C 0 0 0 0 0 0 2.2661 0.5536 1.9525 S 0 0 0 0 0 0 2.0627 0.7522 3.7446 C 0 0 0 0 0 0 -3.0009 6.3136 1.6368 H 0 0 0 0 0 0 -3.1879 5.5032 3.1971 H 0 0 0 0 0 0 -1.6897 6.3543 2.8221 H 0 0 0 0 0 0 -0.0080 5.3636 1.2708 H 0 0 0 0 0 0 0.9177 3.2716 0.2739 H 0 0 0 0 0 0 -2.7490 1.2015 1.1739 H 0 0 0 0 0 0 -3.6893 3.2820 2.1759 H 0 0 0 0 0 0 0.7185 -1.6957 -1.3862 H 0 0 0 0 0 0 2.4782 -2.5212 -2.9022 H 0 0 0 0 0 0 4.5340 -3.5724 -1.9714 H 0 0 0 0 0 0 4.8121 -3.8199 0.4514 H 0 0 0 0 0 0 -1.2063 -3.6076 6.6301 H 0 0 0 0 0 0 -1.5721 -1.9531 6.0447 H 0 0 0 0 0 0 -2.2432 -3.3957 5.1979 H 0 0 0 0 0 0 5.1239 -2.6055 2.3580 H 0 0 0 0 0 0 4.4162 -2.8089 3.9379 H 0 0 0 0 0 0 4.6775 -4.2270 2.9108 H 0 0 0 0 0 0 2.9616 1.1989 4.1700 H 0 0 0 0 0 0 1.2196 1.4066 3.9673 H 0 0 0 0 0 0 1.9012 -0.2084 4.2320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 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 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 13 23 1 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 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC01628599 > 11_S_8_33_13_12 > 13_S_11_23_15_14 > 11.9088 > 7.86298e-05 > 1 > 11_S_8_33_13_12 > 13_S_11_23_15_14 $$$$ ZINC01628603 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.2402 1.0087 -2.1939 C 0 0 0 0 0 0 3.9251 0.8035 -0.8358 C 0 0 0 0 0 0 3.1653 -0.1068 0.0270 N 0 0 0 0 0 0 1.9287 0.2405 0.4878 C 0 0 0 0 0 0 1.5789 1.5791 0.7832 C 0 0 0 0 0 0 0.3188 1.8831 1.3339 C 0 0 0 0 0 0 -0.6055 0.8556 1.5978 C 0 0 0 0 0 0 -0.2785 -0.4775 1.2908 C 0 0 0 0 0 0 0.9725 -0.7831 0.7144 C 0 0 0 0 0 0 1.3156 -2.2096 0.2925 C 0 0 2 0 0 0 0.7343 -2.8829 0.9223 H 0 0 0 0 0 0 2.8084 -2.4107 0.5713 C 0 0 0 0 0 0 3.6643 -1.3712 0.3651 C 0 0 0 0 0 0 5.0174 -1.5045 0.5895 N 0 0 0 0 0 0 5.6567 -0.7358 0.4734 H 0 0 0 0 0 0 5.5846 -2.6827 1.0501 C 0 0 0 0 0 0 6.7992 -2.7297 1.2260 O 0 0 0 0 0 0 4.7061 -3.7494 1.3053 N 0 0 0 0 0 0 3.3070 -3.6827 1.1196 C 0 0 0 0 0 0 2.5865 -4.6377 1.4247 O 0 0 0 0 0 0 5.2420 -4.9872 1.8288 C 0 0 0 0 0 0 0.9763 -2.4704 -1.2168 C 0 0 1 0 0 0 1.5701 -1.7659 -1.7975 H 0 0 0 0 0 0 1.5290 -4.1206 -1.7841 S 0 0 0 0 0 0 0.3909 -5.2459 -0.9212 C 0 0 0 0 0 0 -0.7629 -2.0010 -1.6502 S 0 0 0 0 0 0 -1.6659 -2.7435 -0.7562 O 0 0 0 0 0 0 -0.8450 -0.5352 -1.7264 O 0 0 0 0 0 0 -0.9943 -2.6086 -3.3208 C 0 0 0 0 0 0 -0.3659 -1.9362 -4.3869 C 0 0 0 0 0 0 -0.5151 -2.4186 -5.7025 C 0 0 0 0 0 0 -1.2904 -3.5721 -5.9484 C 0 0 0 0 0 0 -1.9222 -4.2384 -4.8764 C 0 0 0 0 0 0 -1.7742 -3.7572 -3.5602 C 0 0 0 0 0 0 -1.4539 -4.0882 -7.3631 C 0 0 0 0 0 0 3.8241 1.6795 -2.8242 H 0 0 0 0 0 0 3.1332 0.0637 -2.7264 H 0 0 0 0 0 0 2.2461 1.4438 -2.0836 H 0 0 0 0 0 0 4.0793 1.7600 -0.3370 H 0 0 0 0 0 0 4.9244 0.4124 -1.0242 H 0 0 0 0 0 0 2.2730 2.3882 0.6218 H 0 0 0 0 0 0 0.0631 2.9074 1.5612 H 0 0 0 0 0 0 -1.5736 1.0902 2.0166 H 0 0 0 0 0 0 -1.0069 -1.2583 1.4592 H 0 0 0 0 0 0 6.3304 -4.9959 1.7680 H 0 0 0 0 0 0 4.9117 -5.0618 2.8659 H 0 0 0 0 0 0 4.8420 -5.8030 1.2240 H 0 0 0 0 0 0 0.3847 -5.0692 0.1530 H 0 0 0 0 0 0 -0.6278 -5.1341 -1.2868 H 0 0 0 0 0 0 0.6957 -6.2787 -1.0895 H 0 0 0 0 0 0 0.2215 -1.0519 -4.1865 H 0 0 0 0 0 0 -0.0351 -1.8987 -6.5194 H 0 0 0 0 0 0 -2.5243 -5.1173 -5.0581 H 0 0 0 0 0 0 -2.2608 -4.2575 -2.7359 H 0 0 0 0 0 0 -2.3247 -3.6298 -7.8325 H 0 0 0 0 0 0 -0.5761 -3.8563 -7.9672 H 0 0 0 0 0 0 -1.5894 -5.1702 -7.3707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 13 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 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 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 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 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 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 26 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01628603 > 10_R_22_12_9_11 > 22_S_26_24_10_23 > 14.0778 > 6.4719e-05 > 1 > 10_R_22_12_9_11 > 22_S_26_24_10_23 $$$$ ZINC01735432 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.3386 7.0875 -13.1922 C 0 0 0 0 0 0 -1.4161 6.3648 -11.9723 O 0 0 0 0 0 0 -1.5545 7.0762 -10.8012 C 0 0 0 0 0 0 -1.6561 8.4848 -10.7300 C 0 0 0 0 0 0 -1.7919 9.1281 -9.4854 C 0 0 0 0 0 0 -1.8344 8.3826 -8.2803 C 0 0 0 0 0 0 -1.7460 6.9697 -8.3539 C 0 0 0 0 0 0 -1.5988 6.3363 -9.6062 C 0 0 0 0 0 0 -1.7931 6.1298 -7.1595 C 0 0 0 0 0 0 -0.9554 5.1121 -6.9172 N 0 0 0 0 0 0 -1.2462 4.4622 -5.7263 N 0 0 0 0 0 0 -2.3027 4.9962 -5.1070 C 0 0 0 0 0 0 -3.0522 6.3439 -5.9429 S 0 0 0 0 0 0 -2.8279 4.5564 -3.8962 N 0 0 0 0 0 0 -2.5628 3.5297 -3.0688 C 0 0 0 0 0 0 -1.2599 2.9968 -2.9357 C 0 0 0 0 0 0 -1.0152 1.9302 -2.0486 C 0 0 0 0 0 0 -2.0710 1.4058 -1.2804 C 0 0 0 0 0 0 -3.3728 1.9257 -1.4080 C 0 0 0 0 0 0 -3.6161 2.9900 -2.2988 C 0 0 0 0 0 0 -1.7587 0.0619 -0.1362 S 0 0 0 0 0 0 -3.0284 -0.6350 0.1180 O 0 0 0 0 0 0 -0.5759 -0.6787 -0.5987 O 0 0 0 0 0 0 -1.3164 0.8785 1.3302 N 0 0 0 0 0 0 0.0362 1.4539 1.4713 C 0 0 0 0 0 0 0.0218 2.9841 1.2994 C 0 0 0 0 0 0 -1.0023 3.6402 2.2331 C 0 0 0 0 0 0 -2.3879 3.0299 1.9913 C 0 0 0 0 0 0 -2.3613 1.5008 2.1670 C 0 0 0 0 0 0 -1.9427 8.9694 -7.0356 O 0 0 0 0 0 0 -1.9765 10.3867 -6.9495 C 0 0 0 0 0 0 -2.2499 7.6581 -13.3759 H 0 0 0 0 0 0 -0.4807 7.7611 -13.2029 H 0 0 0 0 0 0 -1.2171 6.3865 -14.0179 H 0 0 0 0 0 0 -1.6280 9.0979 -11.6175 H 0 0 0 0 0 0 -1.8573 10.2048 -9.4866 H 0 0 0 0 0 0 -1.5205 5.2593 -9.6517 H 0 0 0 0 0 0 -3.6931 5.0280 -3.6879 H 0 0 0 0 0 0 -0.4353 3.3968 -3.5077 H 0 0 0 0 0 0 -0.0232 1.5149 -1.9476 H 0 0 0 0 0 0 -4.1744 1.5043 -0.8194 H 0 0 0 0 0 0 -4.6202 3.3783 -2.3867 H 0 0 0 0 0 0 0.4178 1.1962 2.4599 H 0 0 0 0 0 0 0.7192 0.9948 0.7553 H 0 0 0 0 0 0 -0.2068 3.2432 0.2660 H 0 0 0 0 0 0 1.0162 3.3853 1.4983 H 0 0 0 0 0 0 -1.0291 4.7174 2.0667 H 0 0 0 0 0 0 -0.7066 3.4888 3.2721 H 0 0 0 0 0 0 -2.7312 3.2854 0.9890 H 0 0 0 0 0 0 -3.1114 3.4666 2.6807 H 0 0 0 0 0 0 -3.3367 1.0712 1.9356 H 0 0 0 0 0 0 -2.1610 1.2509 3.2095 H 0 0 0 0 0 0 -2.8483 10.7969 -7.4609 H 0 0 0 0 0 0 -2.0420 10.6806 -5.9020 H 0 0 0 0 0 0 -1.0701 10.8338 -7.3600 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 36 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 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 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01735432 > 1.07816 > 0.000144855 > 1 $$$$ ZINC01799948 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.4928 14.4164 -1.9736 C 0 0 0 0 0 0 -0.1812 13.8265 -1.4493 C 0 0 0 0 0 0 -0.4021 12.4802 -1.0681 O 0 0 0 0 0 0 0.5967 11.7745 -0.4975 C 0 0 0 0 0 0 1.7247 12.2474 -0.3228 O 0 0 0 0 0 0 0.1789 10.3851 -0.0913 C 0 0 0 0 0 0 1.0848 9.3777 0.1040 C 0 0 0 0 0 0 0.6317 8.0715 0.4818 N 0 0 0 0 0 0 1.4560 7.0281 0.8217 C 0 0 0 0 0 0 2.6879 7.1045 0.9188 O 0 0 0 0 0 0 0.7327 5.7864 1.0601 C 0 0 0 0 0 0 1.3385 4.6269 1.3925 C 0 0 0 0 0 0 0.7952 3.3308 1.6564 C 0 0 0 0 0 0 1.3857 2.1459 2.0010 C 0 0 0 0 0 0 0.3389 1.1918 2.1358 C 0 0 0 0 0 0 -0.8176 1.8641 1.8633 C 0 0 0 0 0 0 -0.5551 3.1656 1.5695 O 0 0 0 0 0 0 -0.9710 6.0863 0.8374 S 0 0 0 0 0 0 -0.7416 7.7945 0.5251 C 0 0 0 0 0 0 -1.6999 8.7302 0.3339 C 0 0 0 0 0 0 -1.3334 10.1922 0.0955 C 0 0 1 0 0 0 -1.8018 10.4716 -0.8493 H 0 0 0 0 0 0 -1.8714 11.0690 1.1921 C 0 0 0 0 0 0 -2.7641 12.1046 1.2188 C 0 0 0 0 0 0 -2.8587 12.5182 2.5761 C 0 0 0 0 0 0 -2.0152 11.7042 3.2771 C 0 0 0 0 0 0 -1.4056 10.8153 2.4473 O 0 0 0 0 0 0 -3.1575 8.4069 0.3971 C 0 0 0 0 0 0 -3.6434 7.4773 1.0428 O 0 0 0 0 0 0 -3.9088 9.2861 -0.3060 O 0 0 0 0 0 0 -5.3271 9.1972 -0.3120 C 0 0 0 0 0 0 -5.8969 10.0574 0.8254 C 0 0 0 0 0 0 -5.8154 9.6678 -1.6868 C 0 0 0 0 0 0 2.4470 9.5857 -0.1123 N 0 0 0 0 0 0 -1.8567 13.8574 -2.8358 H 0 0 0 0 0 0 -2.2657 14.3933 -1.2052 H 0 0 0 0 0 0 -1.3557 15.4535 -2.2795 H 0 0 0 0 0 0 0.1729 14.4025 -0.5929 H 0 0 0 0 0 0 0.5907 13.8710 -2.2188 H 0 0 0 0 0 0 2.4159 4.6556 1.4799 H 0 0 0 0 0 0 2.4449 1.9855 2.1402 H 0 0 0 0 0 0 0.4209 0.1473 2.3992 H 0 0 0 0 0 0 -1.8618 1.5873 1.8341 H 0 0 0 0 0 0 -3.2842 12.5091 0.3628 H 0 0 0 0 0 0 -3.4663 13.3103 2.9889 H 0 0 0 0 0 0 -1.7414 11.6229 4.3194 H 0 0 0 0 0 0 -5.6457 8.1622 -0.1764 H 0 0 0 0 0 0 -6.9859 10.0137 0.8426 H 0 0 0 0 0 0 -5.5388 9.7092 1.7949 H 0 0 0 0 0 0 -5.6035 11.1018 0.7198 H 0 0 0 0 0 0 -5.4039 9.0429 -2.4799 H 0 0 0 0 0 0 -6.9021 9.6156 -1.7557 H 0 0 0 0 0 0 -5.5151 10.6973 -1.8835 H 0 0 0 0 0 0 3.1091 8.8891 0.2256 H 0 0 0 0 0 0 2.8023 10.5378 -0.1531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 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 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 19 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 11 18 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 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 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC01799948 > 21_S_23_20_6_22 > 47.3551 > 7.41583e-05 > 1 > 21_S_23_20_6_22 $$$$ ZINC01906118 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.1564 -0.9651 -1.5401 C 0 0 0 0 0 0 0.4203 0.1129 -2.4841 C 0 0 1 0 0 0 0.1321 -0.1914 -3.4916 H 0 0 0 0 0 0 -0.2625 1.4671 -2.1869 C 0 0 0 0 0 0 0.1472 2.5505 -3.1919 C 0 0 0 0 0 0 1.6721 2.6551 -3.2827 C 0 0 0 0 0 0 2.2994 1.2743 -3.5405 C 0 0 0 0 0 0 1.9008 0.2953 -2.5049 N 0 0 0 0 0 0 2.8199 -0.4182 -1.7898 C 0 0 0 0 0 0 2.5890 -1.4976 -1.2491 O 0 0 0 0 0 0 4.2076 0.1438 -1.6400 C 0 0 0 0 0 0 4.4166 1.4594 -1.1692 C 0 0 0 0 0 0 5.7244 1.9599 -1.0277 C 0 0 0 0 0 0 6.8289 1.1419 -1.3321 C 0 0 0 0 0 0 6.6384 -0.1898 -1.7544 C 0 0 0 0 0 0 5.3214 -0.6790 -1.9094 C 0 0 0 0 0 0 7.7290 -0.9314 -2.0432 N 0 0 0 0 0 0 7.8324 -2.3213 -2.1430 C 0 0 0 0 0 0 8.5508 -3.0165 -3.0223 C 0 0 0 0 0 0 8.4006 -4.4248 -2.7475 C 0 0 0 0 0 0 8.8973 -5.3632 -3.3739 O 0 0 0 0 0 0 7.5984 -4.5025 -1.6637 N 0 0 0 0 0 0 7.2346 -3.2759 -1.2272 C 0 0 0 0 0 0 6.5593 -3.0232 -0.2294 O 0 0 0 0 0 0 7.1822 -5.7306 -1.0517 C 0 0 0 0 0 0 5.8298 -5.9322 -0.6859 C 0 0 0 0 0 0 5.4185 -7.1357 -0.0820 C 0 0 0 0 0 0 6.3523 -8.1700 0.1686 C 0 0 0 0 0 0 7.6966 -7.9696 -0.1974 C 0 0 0 0 0 0 8.1120 -6.7667 -0.7987 C 0 0 0 0 0 0 6.0372 -9.3768 0.7537 O 0 0 0 0 0 0 4.6910 -9.5970 1.1478 C 0 0 0 0 0 0 9.5036 -2.3457 -4.2989 Cl 0 0 0 0 0 0 -1.2452 -0.9864 -1.5892 H 0 0 0 0 0 0 0.1832 -1.9647 -1.8138 H 0 0 0 0 0 0 0.1181 -0.7840 -0.5001 H 0 0 0 0 0 0 -0.0075 1.7908 -1.1765 H 0 0 0 0 0 0 -1.3476 1.3556 -2.2061 H 0 0 0 0 0 0 -0.2607 2.3068 -4.1740 H 0 0 0 0 0 0 -0.2828 3.5121 -2.9088 H 0 0 0 0 0 0 1.9495 3.3466 -4.0793 H 0 0 0 0 0 0 2.0659 3.0789 -2.3588 H 0 0 0 0 0 0 3.3769 1.3791 -3.6641 H 0 0 0 0 0 0 1.9558 0.8994 -4.5057 H 0 0 0 0 0 0 3.5736 2.0849 -0.9133 H 0 0 0 0 0 0 5.8815 2.9695 -0.6764 H 0 0 0 0 0 0 7.8252 1.5417 -1.2121 H 0 0 0 0 0 0 5.1404 -1.6899 -2.2435 H 0 0 0 0 0 0 8.5362 -0.4022 -2.3385 H 0 0 0 0 0 0 5.0909 -5.1621 -0.8585 H 0 0 0 0 0 0 4.3772 -7.2372 0.1814 H 0 0 0 0 0 0 8.4185 -8.7515 -0.0132 H 0 0 0 0 0 0 9.1534 -6.6537 -1.0641 H 0 0 0 0 0 0 4.0150 -9.5639 0.2923 H 0 0 0 0 0 0 4.6050 -10.5861 1.5973 H 0 0 0 0 0 0 4.3693 -8.8675 1.8923 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 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 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 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01906118 > 2_S_8_4_1_3 > 85.5218 > 5.25319e-05 > 1 > 2_S_8_4_1_3 $$$$ ZINC01955275 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.5465 -2.5622 3.4557 C 0 0 0 0 0 0 -0.4102 -2.3310 4.4628 C 0 0 0 0 0 0 -0.2530 -3.5175 5.4253 C 0 0 0 0 0 0 -0.5928 -1.0215 5.2177 C 0 0 0 0 0 0 -1.7134 -0.8215 6.0507 C 0 0 0 0 0 0 -1.8780 0.3906 6.7469 C 0 0 0 0 0 0 -0.9242 1.4293 6.6218 C 0 0 0 0 0 0 0.1974 1.2228 5.7829 C 0 0 0 0 0 0 0.3609 0.0088 5.0892 C 0 0 0 0 0 0 -1.0923 2.6635 7.3315 N 0 0 0 0 0 0 -2.2537 3.3526 7.3911 C 0 0 0 0 0 0 -3.3047 3.0727 6.8141 O 0 0 0 0 0 0 -2.0020 4.5065 8.2354 C 0 0 0 0 0 0 -0.7163 4.4692 8.5791 C 0 0 0 0 0 0 -0.1125 3.2818 8.0253 C 0 0 0 0 0 0 1.0546 2.9081 8.1601 O 0 0 0 0 0 0 0.1027 5.6475 9.5427 Cl 0 0 0 0 0 0 -2.9311 5.5043 8.5426 N 0 0 0 0 0 0 -4.2359 5.3702 8.8619 C 0 0 0 0 0 0 -5.0680 6.5036 8.7575 C 0 0 0 0 0 0 -6.4337 6.4211 9.0887 C 0 0 0 0 0 0 -6.9742 5.2073 9.5528 C 0 0 0 0 0 0 -6.1429 4.0754 9.7109 C 0 0 0 0 0 0 -4.7830 4.1596 9.3450 C 0 0 0 0 0 0 -6.6974 2.7624 10.1896 C 0 0 0 0 0 0 -6.4485 1.7462 9.5431 O 0 0 0 0 0 0 -7.4544 2.7450 11.3135 N 0 0 0 0 0 0 -8.1848 1.5413 11.7313 C 0 0 0 0 0 0 -7.6090 1.0127 13.0533 C 0 0 0 0 0 0 -7.6764 2.0392 14.0354 O 0 0 0 0 0 0 -6.9193 3.1870 13.6754 C 0 0 0 0 0 0 -7.4552 3.7786 12.3600 C 0 0 0 0 0 0 -1.6167 -1.7320 2.7521 H 0 0 0 0 0 0 -1.3806 -3.4711 2.8770 H 0 0 0 0 0 0 -2.5126 -2.6575 3.9516 H 0 0 0 0 0 0 0.5158 -2.2572 3.8905 H 0 0 0 0 0 0 -0.0641 -4.4431 4.8812 H 0 0 0 0 0 0 0.5851 -3.3579 6.1047 H 0 0 0 0 0 0 -1.1465 -3.6667 6.0316 H 0 0 0 0 0 0 -2.4565 -1.5978 6.1590 H 0 0 0 0 0 0 -2.7502 0.5131 7.3738 H 0 0 0 0 0 0 0.9469 1.9921 5.6638 H 0 0 0 0 0 0 1.2266 -0.1249 4.4573 H 0 0 0 0 0 0 -2.5610 6.4371 8.6515 H 0 0 0 0 0 0 -4.6726 7.4424 8.3977 H 0 0 0 0 0 0 -7.0685 7.2884 8.9780 H 0 0 0 0 0 0 -8.0275 5.1472 9.7895 H 0 0 0 0 0 0 -4.1699 3.2766 9.4487 H 0 0 0 0 0 0 -9.2361 1.7986 11.8639 H 0 0 0 0 0 0 -8.1649 0.7505 10.9792 H 0 0 0 0 0 0 -6.5789 0.6753 12.9252 H 0 0 0 0 0 0 -8.1852 0.1540 13.3989 H 0 0 0 0 0 0 -5.8640 2.9246 13.5822 H 0 0 0 0 0 0 -6.9930 3.9229 14.4765 H 0 0 0 0 0 0 -6.8510 4.6509 12.1154 H 0 0 0 0 0 0 -8.4752 4.1381 12.5003 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 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01955275 > 59.8213 > 7.36477e-05 > 1 $$$$ ZINC02096949 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.1281 0.3348 -0.1183 C 0 0 0 0 0 0 -0.5015 0.7542 1.2267 C 0 0 0 0 0 0 0.2335 0.2060 2.4678 C 0 0 0 0 0 0 -0.7821 2.2300 1.3116 N 0 0 0 0 0 0 0.2567 3.1373 1.3146 C 0 0 0 0 0 0 2.2685 3.3990 1.2453 H 0 0 0 0 0 0 0.0188 4.5611 1.3953 C 0 0 0 0 0 0 -1.2612 4.9820 1.4683 C 0 0 0 0 0 0 -2.3479 4.0286 1.4650 C 0 0 0 0 0 0 -2.1109 2.7059 1.3894 C 0 0 0 0 0 0 -3.1548 1.7800 1.3857 N 0 0 0 0 0 0 -4.3899 2.1707 1.4553 C 0 0 0 0 0 0 -5.5164 1.2523 1.4553 C 0 0 0 0 0 0 -6.7877 1.6919 1.5288 C 0 0 0 0 0 0 -7.0802 3.1025 1.6110 C 0 0 0 0 0 0 -6.0610 3.9765 1.6132 C 0 0 0 0 0 0 -4.7083 3.5637 1.5377 N 0 0 0 0 0 0 -3.7289 4.5217 1.5457 C 0 0 0 0 0 0 -3.9706 5.7295 1.6157 O 0 0 0 0 0 0 1.1328 5.5359 1.3986 C 0 0 0 0 0 0 2.3170 5.2070 1.3328 O 0 0 0 0 0 0 0.7904 6.8321 1.4785 N 0 0 0 0 0 0 1.7592 7.9245 1.4944 C 0 0 0 0 0 0 1.0590 9.2887 1.5784 C 0 0 0 0 0 0 2.0558 10.4307 1.5951 C 0 0 0 0 0 0 2.5382 10.9315 2.8189 C 0 0 0 0 0 0 3.4711 11.9840 2.8317 C 0 0 0 0 0 0 3.9360 12.5515 1.6193 C 0 0 0 0 0 0 3.4526 12.0521 0.3876 C 0 0 0 0 0 0 2.5126 10.9909 0.3850 C 0 0 0 0 0 0 3.9410 12.6416 -0.7601 O 0 0 0 0 0 0 3.4295 12.2193 -2.0144 C 0 0 0 0 0 0 4.8507 13.5824 1.5605 O 0 0 0 0 0 0 5.3324 14.1339 2.7764 C 0 0 0 0 0 0 -0.2634 -0.6329 -0.4368 H 0 0 0 0 0 0 1.2120 0.2325 -0.0674 H 0 0 0 0 0 0 -0.1032 1.0450 -0.9138 H 0 0 0 0 0 0 -1.4474 0.2182 1.2386 H 0 0 0 0 0 0 1.3093 0.1136 2.3192 H 0 0 0 0 0 0 0.0705 0.8328 3.3460 H 0 0 0 0 0 0 -0.1346 -0.7901 2.7195 H 0 0 0 0 0 0 -1.5209 6.0295 1.5310 H 0 0 0 0 0 0 -5.3624 0.1847 1.3958 H 0 0 0 0 0 0 -7.6022 0.9804 1.5264 H 0 0 0 0 0 0 -8.1039 3.4498 1.6699 H 0 0 0 0 0 0 -6.2359 5.0433 1.6735 H 0 0 0 0 0 0 -0.1826 7.0897 1.5327 H 0 0 0 0 0 0 2.4341 7.8005 2.3438 H 0 0 0 0 0 0 2.3757 7.8783 0.5942 H 0 0 0 0 0 0 0.3840 9.4244 0.7320 H 0 0 0 0 0 0 0.4425 9.3463 2.4769 H 0 0 0 0 0 0 2.1992 10.5140 3.7560 H 0 0 0 0 0 0 3.8180 12.3409 3.7888 H 0 0 0 0 0 0 2.1322 10.5914 -0.5418 H 0 0 0 0 0 0 3.8935 12.8073 -2.8062 H 0 0 0 0 0 0 3.6596 11.1705 -2.2056 H 0 0 0 0 0 0 2.3516 12.3736 -2.0784 H 0 0 0 0 0 0 6.0282 14.9423 2.5523 H 0 0 0 0 0 0 4.5216 14.5537 3.3732 H 0 0 0 0 0 0 5.8707 13.3906 3.3659 H 0 0 0 0 0 0 1.5300 2.6837 1.2400 N 0 3 0 0 0 0 1.7813 1.7082 1.1810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 61 2 0 0 0 6 61 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC02096949 > 94.411 > 6.56512e-05 > 1 $$$$ ZINC02130458 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.5286 2.6944 4.6019 C 0 0 0 0 0 0 -1.8814 2.2387 3.4241 O 0 0 0 0 0 0 -1.3856 3.1759 2.5408 C 0 0 0 0 0 0 -1.4845 4.5751 2.7459 C 0 0 0 0 0 0 -0.9570 5.4765 1.8039 C 0 0 0 0 0 0 -0.3213 4.9932 0.6459 C 0 0 0 0 0 0 -0.2217 3.6044 0.4321 C 0 0 0 0 0 0 -0.7511 2.6871 1.3747 C 0 0 0 0 0 0 -0.6865 1.3169 1.2240 O 0 0 0 0 0 0 -0.0802 0.7923 0.0530 C 0 0 0 0 0 0 0.2413 5.9623 -0.3738 C 0 0 0 0 0 0 -0.7895 6.2980 -1.4669 C 0 0 0 0 0 0 -0.2431 7.2395 -2.4718 N 0 0 0 0 0 0 -0.3611 8.5768 -2.2436 C 0 0 0 0 0 0 -0.8335 8.9841 -1.1784 O 0 0 0 0 0 0 0.0908 9.6352 -3.3028 C 0 0 2 0 0 0 1.0966 10.6301 -2.6689 C 0 0 0 0 0 0 0.4391 11.6994 -1.8145 C 0 0 0 0 0 0 1.1871 12.2753 -0.7658 C 0 0 0 0 0 0 0.6093 13.2441 0.0720 C 0 0 0 0 0 0 -0.7249 13.6321 -0.1337 C 0 0 0 0 0 0 -1.4722 13.0638 -1.1826 C 0 0 0 0 0 0 -0.9011 12.1007 -2.0514 C 0 0 0 0 0 0 -1.6088 11.5606 -3.0813 N 0 0 0 0 0 0 -1.1016 10.4490 -3.9138 C 0 0 2 0 0 0 -0.7127 10.9399 -4.8082 H 0 0 0 0 0 0 -2.2706 9.5468 -4.4015 C 0 0 0 0 0 0 -3.2375 10.3222 -5.0912 O 0 0 0 0 0 0 -3.8045 11.3052 -4.2367 C 0 0 0 0 0 0 -2.7046 12.2687 -3.7595 C 0 0 0 0 0 0 0.8242 8.8854 -4.4443 C 0 0 0 0 0 0 1.3541 9.5189 -5.3555 O 0 0 0 0 0 0 0.8877 7.5549 -4.4672 N 0 0 0 0 0 0 0.3843 6.7161 -3.5581 C 0 0 0 0 0 0 0.5261 5.5087 -3.7350 O 0 0 0 0 0 0 -2.8590 1.8347 5.1847 H 0 0 0 0 0 0 -1.8521 3.2768 5.2287 H 0 0 0 0 0 0 -3.4108 3.2912 4.3666 H 0 0 0 0 0 0 -1.9639 4.9851 3.6206 H 0 0 0 0 0 0 -1.0460 6.5404 1.9728 H 0 0 0 0 0 0 0.2643 3.2628 -0.4684 H 0 0 0 0 0 0 -0.1219 -0.2963 0.0848 H 0 0 0 0 0 0 0.9698 1.0797 -0.0151 H 0 0 0 0 0 0 -0.6048 1.1158 -0.8470 H 0 0 0 0 0 0 0.5608 6.8700 0.1407 H 0 0 0 0 0 0 1.1389 5.5268 -0.8155 H 0 0 0 0 0 0 -1.1333 5.3747 -1.9378 H 0 0 0 0 0 0 -1.6930 6.7009 -1.0042 H 0 0 0 0 0 0 1.8279 10.0909 -2.0652 H 0 0 0 0 0 0 1.6639 11.1584 -3.4364 H 0 0 0 0 0 0 2.2087 11.9701 -0.5932 H 0 0 0 0 0 0 1.1834 13.6787 0.8778 H 0 0 0 0 0 0 -1.1812 14.3629 0.5175 H 0 0 0 0 0 0 -2.4983 13.3767 -1.2777 H 0 0 0 0 0 0 -1.9149 8.7800 -5.0896 H 0 0 0 0 0 0 -2.7537 9.0273 -3.5720 H 0 0 0 0 0 0 -4.5678 11.8537 -4.7892 H 0 0 0 0 0 0 -4.3041 10.8336 -3.3886 H 0 0 0 0 0 0 -2.2897 12.7950 -4.6204 H 0 0 0 0 0 0 -3.1692 13.0349 -3.1449 H 0 0 0 0 0 0 1.3633 7.1349 -5.2506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 M END > ZINC02130458 > 16_R_14_31_25_17 > 25_S_24_27_16_26 > 13.167 > 0.000109748 > 1 > 16_R_14_31_25_17 > 25_S_24_27_16_26 $$$$ ZINC02197872 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 7.9786 14.8602 -1.9651 C 0 0 0 0 0 0 8.5712 14.1143 -0.7510 C 0 0 0 0 0 0 7.9711 12.6967 -0.5857 C 0 0 0 0 0 0 6.6352 12.6767 0.1338 C 0 0 0 0 0 0 6.1920 13.8134 0.8413 C 0 0 0 0 0 0 4.9506 13.7658 1.5079 C 0 0 0 0 0 0 4.1870 12.5833 1.4594 C 0 0 0 0 0 0 2.9130 12.1047 1.9752 C 0 0 0 0 0 0 2.7999 10.7779 1.5068 C 0 0 0 0 0 0 1.6660 10.0475 1.8446 C 0 0 0 0 0 0 0.7098 10.6046 2.5994 N 0 0 0 0 0 0 0.9170 11.8627 2.9875 C 0 0 0 0 0 0 1.9588 12.6630 2.7278 N 0 0 0 0 0 0 1.4166 8.3845 1.3178 S 0 0 0 0 0 0 -0.2063 7.9045 1.9963 C 0 0 0 0 0 0 -0.6526 6.4829 1.6590 C 0 0 0 0 0 0 -1.7738 6.1196 2.0045 O 0 0 0 0 0 0 0.2275 5.7172 0.9896 N 0 0 0 0 0 0 0.1189 4.3749 0.5309 C 0 0 0 0 0 0 -0.8963 3.4783 0.9403 C 0 0 0 0 0 0 -0.9189 2.1620 0.4435 C 0 0 0 0 0 0 0.0683 1.7239 -0.4589 C 0 0 0 0 0 0 1.0965 2.6052 -0.8726 C 0 0 0 0 0 0 1.1082 3.9211 -0.3679 C 0 0 0 0 0 0 2.1052 2.2647 -1.7475 O 0 0 0 0 0 0 2.1160 0.9472 -2.2772 C 0 0 0 0 0 0 3.8998 10.4262 0.7542 O 0 0 0 0 0 0 4.7542 11.5102 0.7136 C 0 0 0 0 0 0 5.9440 11.5170 0.0519 N 0 0 0 0 0 0 7.0269 15.0783 0.8508 C 0 0 0 0 0 0 8.3753 14.8563 0.4520 O 0 0 0 0 0 0 10.0985 14.0316 -0.9062 C 0 0 0 0 0 0 8.3541 15.8824 -2.0207 H 0 0 0 0 0 0 8.2417 14.3617 -2.8985 H 0 0 0 0 0 0 6.8903 14.9075 -1.9269 H 0 0 0 0 0 0 7.8820 12.1990 -1.5521 H 0 0 0 0 0 0 8.6427 12.0811 0.0135 H 0 0 0 0 0 0 4.5798 14.6221 2.0517 H 0 0 0 0 0 0 0.1367 12.2964 3.5944 H 0 0 0 0 0 0 -0.9613 8.5999 1.6286 H 0 0 0 0 0 0 -0.1816 8.0103 3.0812 H 0 0 0 0 0 0 1.0814 6.2009 0.7506 H 0 0 0 0 0 0 -1.6662 3.7709 1.6381 H 0 0 0 0 0 0 -1.6989 1.4850 0.7597 H 0 0 0 0 0 0 0.0149 0.7070 -0.8161 H 0 0 0 0 0 0 1.8963 4.5862 -0.6892 H 0 0 0 0 0 0 1.2126 0.7416 -2.8530 H 0 0 0 0 0 0 2.9669 0.8367 -2.9492 H 0 0 0 0 0 0 2.2204 0.2012 -1.4882 H 0 0 0 0 0 0 6.5610 15.8234 0.2053 H 0 0 0 0 0 0 7.0342 15.4993 1.8566 H 0 0 0 0 0 0 10.5596 13.5547 -0.0405 H 0 0 0 0 0 0 10.3797 13.4579 -1.7898 H 0 0 0 0 0 0 10.5391 15.0246 -1.0006 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 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 29 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 38 1 0 0 0 7 28 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 27 1 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 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02197872 > -96.8065 > 0.000110898 > 1 $$$$ ZINC02324584 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 4.4077 -1.4854 -4.1714 C 0 0 0 0 0 0 3.9837 -1.3312 -2.8260 O 0 0 0 0 0 0 2.6320 -1.2169 -2.5721 C 0 0 0 0 0 0 1.6358 -1.2701 -3.5755 C 0 0 0 0 0 0 0.2763 -1.1665 -3.2335 C 0 0 0 0 0 0 -0.1191 -0.9931 -1.8893 C 0 0 0 0 0 0 0.8681 -0.9245 -0.8780 C 0 0 0 0 0 0 2.2385 -1.0552 -1.2248 C 0 0 0 0 0 0 3.2114 -1.0411 -0.2588 O 0 0 0 0 0 0 3.3639 -2.2937 0.3872 C 0 0 0 0 0 0 0.4685 -0.7634 0.4280 O 0 0 0 0 0 0 1.0380 0.3477 1.1074 C 0 0 0 0 0 0 -1.6095 -0.8793 -1.5473 C 0 0 1 0 0 0 -1.7396 -0.8106 -0.4671 H 0 0 0 0 0 0 -2.2566 0.3793 -2.2218 C 0 0 2 0 0 0 -1.6497 0.6362 -3.0893 H 0 0 0 0 0 0 -2.2184 1.6371 -1.3200 C 0 0 0 0 0 0 -1.4742 1.7248 -0.3463 O 0 0 0 0 0 0 -3.1304 2.8173 -1.6846 C 0 0 0 0 0 0 -3.8547 2.6604 -3.0403 C 0 0 1 0 0 0 -3.1156 2.7920 -3.8325 H 0 0 0 0 0 0 -4.3870 1.2506 -3.2116 C 0 0 0 0 0 0 -3.6728 0.1875 -2.8062 C 0 0 0 0 0 0 -4.1544 -1.1080 -2.9424 N 0 0 0 0 0 0 -3.4721 -2.2362 -2.5311 C 0 0 0 0 0 0 -2.2978 -2.1045 -1.9254 N 0 0 0 0 0 0 -1.8664 -3.3431 -1.5821 N 0 0 0 0 0 0 -2.8300 -4.1275 -2.0654 C 0 0 0 0 0 0 -3.8751 -3.4858 -2.6734 N 0 0 0 0 0 0 -4.9190 3.7302 -3.2323 C 0 0 0 0 0 0 -6.1082 3.6988 -2.4703 C 0 0 0 0 0 0 -7.0908 4.6928 -2.6469 C 0 0 0 0 0 0 -6.8903 5.7239 -3.5831 C 0 0 0 0 0 0 -5.7060 5.7624 -4.3422 C 0 0 0 0 0 0 -4.7216 4.7695 -4.1674 C 0 0 0 0 0 0 -7.8350 6.6779 -3.7528 F 0 0 0 0 0 0 4.0131 -2.4024 -4.6109 H 0 0 0 0 0 0 4.1117 -0.6323 -4.7833 H 0 0 0 0 0 0 5.4954 -1.5488 -4.1994 H 0 0 0 0 0 0 1.8881 -1.4028 -4.6158 H 0 0 0 0 0 0 -0.4694 -1.2283 -4.0125 H 0 0 0 0 0 0 4.1630 -2.2290 1.1252 H 0 0 0 0 0 0 2.4514 -2.5908 0.9059 H 0 0 0 0 0 0 3.6287 -3.0743 -0.3276 H 0 0 0 0 0 0 1.9484 0.0633 1.6342 H 0 0 0 0 0 0 1.2646 1.1754 0.4329 H 0 0 0 0 0 0 0.3296 0.7143 1.8500 H 0 0 0 0 0 0 -3.8647 2.9029 -0.8839 H 0 0 0 0 0 0 -2.5474 3.7381 -1.6706 H 0 0 0 0 0 0 -5.3651 1.1387 -3.6597 H 0 0 0 0 0 0 -5.0574 -1.2806 -3.3595 H 0 0 0 0 0 0 -2.7840 -5.2025 -1.9667 H 0 0 0 0 0 0 -6.2716 2.9144 -1.7453 H 0 0 0 0 0 0 -8.0001 4.6699 -2.0648 H 0 0 0 0 0 0 -5.5567 6.5575 -5.0575 H 0 0 0 0 0 0 -3.8167 4.8145 -4.7560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 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 41 1 0 0 0 6 7 2 0 0 0 6 13 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 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC02324584 > 13_R_26_6_15_14 > 15_S_17_23_13_16 > 20_S_30_22_19_21 > 35.8752 > 7.1283e-05 > 1 > 13_R_26_6_15_14 > 15_S_17_23_13_16 > 20_S_30_22_19_21 $$$$ ZINC02377145 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.9059 4.4501 4.8605 C 0 0 0 0 0 0 4.4983 5.0691 3.7291 O 0 0 0 0 0 0 3.9272 4.8639 2.4897 C 0 0 0 0 0 0 2.8002 4.0354 2.2691 C 0 0 0 0 0 0 2.2699 3.8728 0.9727 C 0 0 0 0 0 0 2.8700 4.5417 -0.1149 C 0 0 0 0 0 0 3.9979 5.3740 0.0827 C 0 0 0 0 0 0 4.5164 5.5246 1.3881 C 0 0 0 0 0 0 5.5984 6.3418 1.5883 O 0 0 0 0 0 0 6.8326 5.6469 1.5544 C 0 0 0 0 0 0 4.6380 6.0543 -0.9329 O 0 0 0 0 0 0 4.1266 5.9435 -2.2520 C 0 0 0 0 0 0 1.0524 2.9837 0.7541 C 0 0 1 0 0 0 0.8122 2.5145 1.7102 H 0 0 0 0 0 0 -0.1877 3.7997 0.3422 C 0 0 0 0 0 0 -1.3724 2.9056 0.0235 C 0 0 0 0 0 0 -1.2043 1.5626 -0.3483 C 0 0 0 0 0 0 -2.3816 0.8469 -0.6093 C 0 0 0 0 0 0 -3.5905 1.4278 -0.5137 N 0 0 0 0 0 0 -3.6442 2.7010 -0.1448 C 0 0 0 0 0 0 -2.5913 3.4703 0.1136 N 0 0 0 0 0 0 -4.8324 3.3634 -0.0453 N 0 0 0 0 0 0 -6.1110 2.9522 -0.0835 C 0 0 0 0 0 0 -6.5005 1.7851 -0.0840 O 0 0 0 0 0 0 -7.1132 4.0706 0.0049 C 0 0 0 0 0 0 -6.8857 5.3127 -0.6365 C 0 0 0 0 0 0 -7.8448 6.3426 -0.5529 C 0 0 0 0 0 0 -9.0404 6.1394 0.1608 C 0 0 0 0 0 0 -9.2819 4.9030 0.7868 C 0 0 0 0 0 0 -8.3249 3.8716 0.7042 C 0 0 0 0 0 0 -9.9581 7.1307 0.2397 F 0 0 0 0 0 0 0.1305 0.9266 -0.4506 C 0 0 0 0 0 0 0.3035 -0.2585 -0.7189 O 0 0 0 0 0 0 1.3433 1.8337 -0.2310 C 0 0 0 0 0 0 4.4639 4.7286 5.7544 H 0 0 0 0 0 0 2.8750 4.7779 5.0008 H 0 0 0 0 0 0 3.9342 3.3627 4.7805 H 0 0 0 0 0 0 2.3290 3.5169 3.0895 H 0 0 0 0 0 0 2.4512 4.4065 -1.0995 H 0 0 0 0 0 0 6.9835 5.1585 0.5906 H 0 0 0 0 0 0 7.6514 6.3497 1.7065 H 0 0 0 0 0 0 6.8866 4.8930 2.3410 H 0 0 0 0 0 0 4.1657 4.9137 -2.6095 H 0 0 0 0 0 0 3.1019 6.3119 -2.3149 H 0 0 0 0 0 0 4.7353 6.5482 -2.9242 H 0 0 0 0 0 0 -0.4571 4.4980 1.1361 H 0 0 0 0 0 0 0.0222 4.3989 -0.5441 H 0 0 0 0 0 0 -2.3653 -0.1929 -0.9025 H 0 0 0 0 0 0 -4.7179 4.3501 0.0936 H 0 0 0 0 0 0 -5.9866 5.4851 -1.2103 H 0 0 0 0 0 0 -7.6726 7.2903 -1.0417 H 0 0 0 0 0 0 -10.2048 4.7469 1.3258 H 0 0 0 0 0 0 -8.5219 2.9205 1.1801 H 0 0 0 0 0 0 2.1691 1.2252 0.1395 H 0 0 0 0 0 0 1.6512 2.2223 -1.2012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 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 48 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 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02377145 > 13_S_5_34_15_14 > -63.3946 > 6.4829e-05 > 1 > 13_S_5_34_15_14 $$$$ ZINC02425511 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 3.7664 6.7298 0.1519 C 0 0 0 0 0 0 2.2916 6.4584 0.4073 C 0 0 0 0 0 0 1.4172 7.4551 0.6543 C 0 0 0 0 0 0 0.0216 7.1853 0.8953 C 0 0 0 0 0 0 -0.4066 5.9144 0.8696 C 0 0 0 0 0 0 0.4627 4.8267 0.6148 N 0 0 0 0 0 0 1.8564 5.0626 0.3748 C 0 0 0 0 0 0 2.6565 4.0643 0.1442 N 0 0 0 0 0 0 2.1777 2.7573 0.1239 C 0 0 0 0 0 0 0.8809 2.4734 0.3314 C 0 0 0 0 0 0 -0.0657 3.5614 0.6021 C 0 0 0 0 0 0 -1.2603 3.3285 0.8015 O 0 0 0 0 0 0 0.4015 1.1087 0.2752 C 0 0 0 0 0 0 1.2469 0.0978 -0.0248 C 0 0 0 0 0 0 2.6324 0.4277 -0.2704 C 0 0 0 0 0 0 3.1236 -1.5016 -0.6541 H 0 0 0 0 0 0 3.0857 1.7204 -0.1525 N 0 0 0 0 0 0 4.5423 2.0089 -0.2818 C 0 0 0 0 0 0 5.0754 1.8329 -1.6937 C 0 0 0 0 0 0 4.3988 2.4199 -2.7976 C 0 0 0 0 0 0 4.8794 2.2428 -4.1151 C 0 0 0 0 0 0 6.0422 1.4776 -4.2914 C 0 0 0 0 0 0 6.7077 0.9172 -3.2224 C 0 0 0 0 0 0 6.2558 1.0778 -1.9036 C 0 0 0 0 0 0 7.7924 0.2366 -3.6669 O 0 0 0 0 0 0 7.8062 0.4038 -5.0633 C 0 0 0 0 0 0 6.6893 1.1682 -5.4418 O 0 0 0 0 0 0 0.7576 -1.2951 -0.1136 C 0 0 0 0 0 0 1.4887 -2.2509 -0.3729 O 0 0 0 0 0 0 -0.5536 -1.4772 0.1059 N 0 0 0 0 0 0 -1.2149 -2.7760 0.0772 C 0 0 0 0 0 0 -2.7299 -2.6340 0.3169 C 0 0 0 0 0 0 -3.4205 -4.0028 0.2409 C 0 0 0 0 0 0 -3.0516 -1.9380 1.6518 C 0 0 0 0 0 0 4.0622 6.3623 -0.8315 H 0 0 0 0 0 0 3.9846 7.7978 0.1864 H 0 0 0 0 0 0 4.3846 6.2398 0.9050 H 0 0 0 0 0 0 1.7602 8.4804 0.6741 H 0 0 0 0 0 0 -0.6685 7.9953 1.0936 H 0 0 0 0 0 0 -1.4467 5.6702 1.0460 H 0 0 0 0 0 0 -0.6490 0.9433 0.4710 H 0 0 0 0 0 0 4.8105 3.0103 0.0531 H 0 0 0 0 0 0 5.0768 1.3430 0.3963 H 0 0 0 0 0 0 3.5128 3.0211 -2.6492 H 0 0 0 0 0 0 4.3789 2.6849 -4.9650 H 0 0 0 0 0 0 6.8151 0.6377 -1.0897 H 0 0 0 0 0 0 8.7201 0.9197 -5.3625 H 0 0 0 0 0 0 7.7697 -0.5700 -5.5541 H 0 0 0 0 0 0 -1.1437 -0.6881 0.3168 H 0 0 0 0 0 0 -1.0321 -3.2528 -0.8882 H 0 0 0 0 0 0 -0.7709 -3.4244 0.8356 H 0 0 0 0 0 0 -3.1451 -2.0218 -0.4859 H 0 0 0 0 0 0 -3.0624 -4.6758 1.0210 H 0 0 0 0 0 0 -4.5008 -3.9081 0.3576 H 0 0 0 0 0 0 -3.2402 -4.4853 -0.7206 H 0 0 0 0 0 0 -2.6667 -0.9194 1.6907 H 0 0 0 0 0 0 -4.1294 -1.8752 1.8085 H 0 0 0 0 0 0 -2.6311 -2.4864 2.4957 H 0 0 0 0 0 0 3.5073 -0.5484 -0.6145 N 0 3 0 0 0 0 4.4280 -0.3773 -0.9989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 59 2 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 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 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC02425511 > 84.5606 > 5.37988e-05 > 1 $$$$ ZINC02436046 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.3536 1.5731 3.4219 C 0 0 0 0 0 0 -2.1390 1.8348 2.6036 C 0 0 0 0 0 0 -1.2893 2.8811 2.8467 N 0 0 0 0 0 0 -0.4140 2.6722 1.8798 C 0 0 0 0 0 0 -0.6886 1.6201 1.1167 N 0 0 0 0 0 0 -1.8241 1.0452 1.5761 N 0 0 0 0 0 0 0.0339 1.1591 -0.0543 C 0 0 2 0 0 0 0.0480 0.0696 0.0144 H 0 0 0 0 0 0 1.4944 1.7160 -0.0517 C 0 0 1 0 0 0 1.7758 1.8568 -1.0973 H 0 0 0 0 0 0 1.6425 3.1019 0.6199 C 0 0 0 0 0 0 2.6036 3.9697 0.2606 C 0 0 0 0 0 0 0.7098 3.4319 1.5989 N 0 0 0 0 0 0 2.4765 0.6279 0.4269 C 0 0 0 0 0 0 2.5909 -0.4037 -0.2317 O 0 0 0 0 0 0 3.1629 0.8883 1.5545 N 0 0 0 0 0 0 4.1199 0.0951 2.2435 C 0 0 0 0 0 0 4.2837 -1.2976 2.0409 C 0 0 0 0 0 0 5.2464 -2.0144 2.7785 C 0 0 0 0 0 0 6.0471 -1.3531 3.7266 C 0 0 0 0 0 0 5.8835 0.0270 3.9411 C 0 0 0 0 0 0 4.9219 0.7469 3.2055 C 0 0 0 0 0 0 6.9705 -2.0434 4.4349 F 0 0 0 0 0 0 -0.7093 1.5105 -1.3427 C 0 0 0 0 0 0 -1.1145 2.8372 -1.6003 C 0 0 0 0 0 0 -1.7939 3.1663 -2.7971 C 0 0 0 0 0 0 -2.0572 2.1450 -3.7368 C 0 0 0 0 0 0 -1.6474 0.8122 -3.5020 C 0 0 0 0 0 0 -0.9732 0.5056 -2.2954 C 0 0 0 0 0 0 -1.9350 -0.1212 -4.4772 O 0 0 0 0 0 0 -1.4745 -1.4515 -4.2956 C 0 0 0 0 0 0 -2.7034 2.4636 -4.9031 O 0 0 0 0 0 0 -4.0968 2.2122 -4.8518 C 0 0 0 0 0 0 -2.2269 4.4394 -3.1076 O 0 0 0 0 0 0 -1.9709 5.4844 -2.1822 C 0 0 0 0 0 0 -3.2910 0.5871 3.8819 H 0 0 0 0 0 0 -3.4545 2.3189 4.2104 H 0 0 0 0 0 0 -4.2436 1.6087 2.7939 H 0 0 0 0 0 0 3.3189 3.7220 -0.5127 H 0 0 0 0 0 0 2.6955 4.9451 0.7174 H 0 0 0 0 0 0 0.7901 4.2890 2.1270 H 0 0 0 0 0 0 2.9925 1.8070 1.9357 H 0 0 0 0 0 0 3.6803 -1.8431 1.3314 H 0 0 0 0 0 0 5.3705 -3.0751 2.6194 H 0 0 0 0 0 0 6.4989 0.5293 4.6726 H 0 0 0 0 0 0 4.8127 1.8062 3.3859 H 0 0 0 0 0 0 -0.8938 3.5929 -0.8635 H 0 0 0 0 0 0 -0.6453 -0.5002 -2.0823 H 0 0 0 0 0 0 -1.9277 -1.9136 -3.4177 H 0 0 0 0 0 0 -1.7539 -2.0493 -5.1630 H 0 0 0 0 0 0 -0.3879 -1.4893 -4.2059 H 0 0 0 0 0 0 -4.5699 2.7843 -4.0524 H 0 0 0 0 0 0 -4.5559 2.5092 -5.7944 H 0 0 0 0 0 0 -4.3070 1.1534 -4.6952 H 0 0 0 0 0 0 -2.3710 6.4184 -2.5763 H 0 0 0 0 0 0 -2.4567 5.2961 -1.2238 H 0 0 0 0 0 0 -0.9005 5.6247 -2.0255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 13 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 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 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 12 40 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 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC02436046 > 7_R_5_24_9_8 > 9_S_14_11_7_10 > 26.4972 > 0.000101337 > 1 > 7_R_5_24_9_8 > 9_S_14_11_7_10 $$$$ ZINC02459775 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -0.1880 6.0183 3.3643 C 0 0 0 0 0 0 -1.0940 4.8423 3.5860 C 0 0 0 0 0 0 -1.0301 3.5728 2.9217 C 0 0 0 0 0 0 -0.2234 2.9715 1.9310 C 0 0 0 0 0 0 -0.4760 1.6489 1.5074 C 0 0 0 0 0 0 -1.5283 0.8915 2.0666 C 0 0 0 0 0 0 -2.3476 1.4697 3.0590 C 0 0 0 0 0 0 -2.0812 2.7899 3.4602 C 0 0 0 0 0 0 -2.7591 3.5259 4.4034 O 0 0 0 0 0 0 -2.1547 4.7642 4.4700 C 0 0 0 0 0 0 -2.7165 5.7459 5.4276 C 0 0 0 0 0 0 -2.2577 6.8808 5.5397 O 0 0 0 0 0 0 -3.7474 5.3074 6.1519 N 0 0 0 0 0 0 -4.4540 6.0906 7.1496 C 0 0 0 0 0 0 -5.3277 5.2225 7.9921 C 0 0 0 0 0 0 -5.1849 3.9678 8.5191 C 0 0 0 0 0 0 -6.3880 3.6895 9.2254 C 0 0 0 0 0 0 -7.1768 4.7944 9.0748 C 0 0 0 0 0 0 -6.5446 5.7367 8.3236 O 0 0 0 0 0 0 0.5601 0.9327 0.2326 S 0 0 0 0 0 0 0.4457 -0.5309 0.3046 O 0 0 0 0 0 0 1.8701 1.5981 0.2750 O 0 0 0 0 0 0 -0.2412 1.4510 -1.2109 N 0 0 0 0 0 0 -1.5318 0.8175 -1.5443 C 0 0 0 0 0 0 -1.9084 1.0223 -3.0227 C 0 0 0 0 0 0 -1.8712 2.5144 -3.3762 C 0 0 0 0 0 0 -0.4925 3.1094 -3.0628 C 0 0 0 0 0 0 -0.1379 2.8755 -1.5836 C 0 0 0 0 0 0 -2.1174 2.6617 -4.7372 O 0 0 0 0 0 0 -3.4252 3.1786 -4.8467 C 0 0 0 0 0 0 -3.5251 4.0124 -3.5796 C 0 0 0 0 0 0 -2.8536 3.1883 -2.6529 O 0 0 0 0 0 0 -0.7483 6.8882 3.0201 H 0 0 0 0 0 0 0.3211 6.3025 4.2860 H 0 0 0 0 0 0 0.5784 5.8044 2.6193 H 0 0 0 0 0 0 0.5991 3.5148 1.4910 H 0 0 0 0 0 0 -1.6910 -0.1232 1.7284 H 0 0 0 0 0 0 -3.1591 0.9169 3.5067 H 0 0 0 0 0 0 -4.0526 4.3626 5.9744 H 0 0 0 0 0 0 -3.7397 6.6153 7.7867 H 0 0 0 0 0 0 -5.0493 6.8548 6.6474 H 0 0 0 0 0 0 -4.3182 3.3313 8.4131 H 0 0 0 0 0 0 -6.6444 2.7956 9.7757 H 0 0 0 0 0 0 -8.1654 5.0647 9.4182 H 0 0 0 0 0 0 -1.4806 -0.2507 -1.3315 H 0 0 0 0 0 0 -2.3067 1.2302 -0.8968 H 0 0 0 0 0 0 -2.9027 0.6268 -3.2306 H 0 0 0 0 0 0 -1.2046 0.4943 -3.6673 H 0 0 0 0 0 0 -0.4950 4.1729 -3.3015 H 0 0 0 0 0 0 0.2468 2.6321 -3.7072 H 0 0 0 0 0 0 -0.7989 3.4593 -0.9417 H 0 0 0 0 0 0 0.8761 3.2301 -1.3971 H 0 0 0 0 0 0 -4.1478 2.3612 -4.8345 H 0 0 0 0 0 0 -3.5649 3.7608 -5.7577 H 0 0 0 0 0 0 -4.5526 4.2200 -3.2803 H 0 0 0 0 0 0 -2.9906 4.9571 -3.6900 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 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 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02459775 > -17.0184 > 9.08597e-05 > 1 $$$$ ZINC02459886 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.1074 2.1255 1.9918 C 0 0 0 0 0 0 -3.5835 2.2808 1.9309 C 0 0 0 0 0 0 -2.9554 1.0101 1.5375 N 0 0 0 0 0 0 -2.4573 0.1333 2.6120 C 0 0 0 0 0 0 -1.1923 0.6882 3.2875 C 0 0 0 0 0 0 -2.5280 0.7275 -0.1195 S 0 0 0 0 0 0 -3.4537 1.5086 -0.9524 O 0 0 0 0 0 0 -2.3803 -0.7239 -0.3015 O 0 0 0 0 0 0 -0.9042 1.4774 -0.2333 C 0 0 0 0 0 0 -0.7875 2.8658 -0.4615 C 0 0 0 0 0 0 0.4938 3.4506 -0.5439 C 0 0 0 0 0 0 1.6182 2.6201 -0.3993 C 0 0 0 0 0 0 1.5338 1.2233 -0.1775 C 0 0 0 0 0 0 0.2406 0.6616 -0.1013 C 0 0 0 0 0 0 2.8843 0.7491 -0.0862 C 0 0 0 0 0 0 3.6961 1.8561 -0.2547 C 0 0 0 0 0 0 2.9403 2.9943 -0.4450 O 0 0 0 0 0 0 5.1705 2.0081 -0.2617 C 0 0 0 0 0 0 5.9236 1.0565 -0.0645 O 0 0 0 0 0 0 5.6157 3.2439 -0.4973 N 0 0 0 0 0 0 7.0148 3.6392 -0.5669 C 0 0 0 0 0 0 7.1560 5.1288 -0.2299 C 0 0 1 0 0 0 6.8025 5.3010 0.7886 H 0 0 0 0 0 0 8.6075 5.6279 -0.3562 C 0 0 0 0 0 0 8.6744 6.9979 0.0229 O 0 0 0 0 0 0 7.6937 7.7889 -0.5302 C 0 0 0 0 0 0 7.8506 9.1880 -0.5040 C 0 0 0 0 0 0 6.8716 10.0230 -1.0772 C 0 0 0 0 0 0 5.7295 9.4592 -1.6783 C 0 0 0 0 0 0 5.5612 8.0609 -1.6972 C 0 0 0 0 0 0 6.5306 7.2219 -1.1147 C 0 0 0 0 0 0 6.3315 5.8606 -1.1340 O 0 0 0 0 0 0 3.3248 -0.6671 0.1443 C 0 0 0 0 0 0 -5.4015 1.3730 2.7237 H 0 0 0 0 0 0 -5.5839 3.0655 2.2703 H 0 0 0 0 0 0 -5.5101 1.8252 1.0235 H 0 0 0 0 0 0 -3.2047 2.6172 2.8950 H 0 0 0 0 0 0 -3.3206 3.0543 1.2087 H 0 0 0 0 0 0 -3.2459 -0.0041 3.3524 H 0 0 0 0 0 0 -2.2530 -0.8579 2.2051 H 0 0 0 0 0 0 -0.3830 0.8323 2.5738 H 0 0 0 0 0 0 -1.3728 1.6413 3.7830 H 0 0 0 0 0 0 -0.8325 -0.0059 4.0474 H 0 0 0 0 0 0 -1.6825 3.4615 -0.5780 H 0 0 0 0 0 0 0.6170 4.5082 -0.7195 H 0 0 0 0 0 0 0.1141 -0.3984 0.0598 H 0 0 0 0 0 0 4.9137 3.9524 -0.6605 H 0 0 0 0 0 0 7.6154 3.0445 0.1244 H 0 0 0 0 0 0 7.3879 3.4364 -1.5716 H 0 0 0 0 0 0 9.2680 5.0539 0.2941 H 0 0 0 0 0 0 8.9751 5.5093 -1.3767 H 0 0 0 0 0 0 8.7305 9.6192 -0.0499 H 0 0 0 0 0 0 7.0004 11.0956 -1.0593 H 0 0 0 0 0 0 4.9805 10.0989 -2.1225 H 0 0 0 0 0 0 4.6825 7.6291 -2.1529 H 0 0 0 0 0 0 3.9504 -1.0231 -0.6751 H 0 0 0 0 0 0 3.9084 -0.7542 1.0614 H 0 0 0 0 0 0 2.4765 -1.3465 0.2280 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 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 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 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 46 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 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC02459886 > 22_S_32_24_21_23 > -5.53113 > 6.21914e-05 > 1 > 22_S_32_24_21_23 $$$$ ZINC02475035 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 0.3203 1.1771 2.1898 C 0 0 0 0 0 0 -0.6941 1.6566 1.1418 C 0 0 1 0 0 0 -1.6807 1.3046 1.4489 H 0 0 0 0 0 0 -0.7684 3.2041 1.0901 C 0 0 0 0 0 0 -1.8189 3.7296 0.0873 C 0 0 0 0 0 0 -1.7780 2.9558 -1.1929 C 0 0 0 0 0 0 -1.1478 1.7485 -1.3370 C 0 0 0 0 0 0 -1.3311 1.1122 -2.9487 S 0 0 0 0 0 0 -2.2735 2.5412 -3.3612 C 0 0 0 0 0 0 -2.4091 3.4074 -2.3519 N 0 0 0 0 0 0 -2.7923 2.7371 -4.6618 N 0 0 0 0 0 0 -3.6521 3.6691 -5.1014 C 0 0 0 0 0 0 -4.2674 4.4666 -4.3974 O 0 0 0 0 0 0 -3.9283 3.6029 -6.5775 C 0 0 0 0 0 0 -2.8939 3.3182 -7.5029 C 0 0 0 0 0 0 -3.1687 3.2786 -8.8853 C 0 0 0 0 0 0 -4.4740 3.5330 -9.3462 C 0 0 0 0 0 0 -5.5086 3.8283 -8.4383 C 0 0 0 0 0 0 -5.2314 3.8699 -7.0568 C 0 0 0 0 0 0 -4.8005 3.4938 -11.1068 S 0 0 0 0 0 0 -4.1160 2.3303 -11.6916 O 0 0 0 0 0 0 -6.2271 3.7494 -11.3542 O 0 0 0 0 0 0 -3.9541 4.8861 -11.7045 N 0 0 0 0 0 0 -2.8688 4.7305 -12.6716 C 0 0 0 0 0 0 -2.2502 6.1307 -12.8634 C 0 0 0 0 0 0 -3.1238 6.9644 -11.9736 C 0 0 0 0 0 0 -4.0850 6.1748 -11.3507 C 0 0 0 0 0 0 -5.0352 6.7522 -10.4873 C 0 0 0 0 0 0 -4.9772 8.1441 -10.2543 C 0 0 0 0 0 0 -3.9889 8.9388 -10.8822 C 0 0 0 0 0 0 -3.0489 8.3514 -11.7569 C 0 0 0 0 0 0 -0.4006 1.0481 -0.2514 C 0 0 0 0 0 0 1.3303 1.5108 1.9492 H 0 0 0 0 0 0 0.0723 1.5579 3.1810 H 0 0 0 0 0 0 0.3357 0.0885 2.2521 H 0 0 0 0 0 0 0.2102 3.5838 0.7929 H 0 0 0 0 0 0 -0.9678 3.6182 2.0790 H 0 0 0 0 0 0 -1.6614 4.7924 -0.0986 H 0 0 0 0 0 0 -2.8130 3.6411 0.5263 H 0 0 0 0 0 0 -2.4820 2.0795 -5.3554 H 0 0 0 0 0 0 -1.8816 3.1468 -7.1659 H 0 0 0 0 0 0 -2.3888 3.0646 -9.6019 H 0 0 0 0 0 0 -6.5055 4.0261 -8.8056 H 0 0 0 0 0 0 -6.0227 4.1079 -6.3584 H 0 0 0 0 0 0 -2.1318 4.0155 -12.3041 H 0 0 0 0 0 0 -3.2747 4.3414 -13.6064 H 0 0 0 0 0 0 -1.2129 6.1706 -12.5301 H 0 0 0 0 0 0 -2.3121 6.4692 -13.8980 H 0 0 0 0 0 0 -5.8028 6.1551 -10.0193 H 0 0 0 0 0 0 -5.6980 8.6052 -9.5948 H 0 0 0 0 0 0 -3.9584 10.0030 -10.6964 H 0 0 0 0 0 0 -2.2973 8.9524 -12.2474 H 0 0 0 0 0 0 -0.6418 -0.0156 -0.2547 H 0 0 0 0 0 0 0.6659 1.1220 -0.4671 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 32 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 40 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 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02475035 > 2_S_32_4_1_3 > 11.3839 > 6.17126e-05 > 1 > 2_S_32_4_1_3 $$$$ ZINC02481094 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.4900 4.2324 1.6172 C 0 0 0 0 0 0 3.8942 2.9461 1.5966 O 0 0 0 0 0 0 2.8437 2.8454 0.6510 C 0 0 0 0 0 0 2.2797 1.4218 0.7065 C 0 0 0 0 0 0 1.1176 1.2084 -0.2741 C 0 0 0 0 0 0 0.6131 -0.1539 -0.1799 N 0 0 0 0 0 0 -0.5604 -0.5588 -0.6760 C 0 0 0 0 0 0 -1.3074 0.1769 -1.3146 O 0 0 0 0 0 0 -0.9055 -1.9934 -0.4480 C 0 0 0 0 0 0 -0.8156 -2.7212 0.7719 C 0 0 0 0 0 0 -1.2650 -3.9565 0.5946 N 0 0 0 0 0 0 -1.6511 -4.0542 -0.7514 O 0 0 0 0 0 0 -1.4446 -2.8549 -1.3580 C 0 0 0 0 0 0 -1.8084 -2.7431 -2.7644 C 0 0 0 0 0 0 -2.8680 -1.8770 -3.1308 C 0 0 0 0 0 0 -3.2453 -1.8150 -4.4795 C 0 0 0 0 0 0 -2.6134 -2.5724 -5.4402 C 0 0 0 0 0 0 -1.5569 -3.4347 -5.1170 C 0 0 0 0 0 0 -1.1402 -3.5136 -3.7642 C 0 0 0 0 0 0 -0.0050 -4.3898 -3.4269 N 0 3 0 0 0 0 0.0448 -5.4853 -3.9752 O 0 0 0 0 0 0 0.8569 -3.9602 -2.6670 O 0 5 0 0 0 0 -3.1712 -2.3287 -6.6525 O 0 0 0 0 0 0 -4.1853 -1.3831 -6.4254 C 0 0 0 0 0 0 -4.2234 -1.0728 -5.0560 O 0 0 0 0 0 0 -0.3783 -2.2981 2.1035 C 0 0 0 0 0 0 -1.3577 -2.0013 3.0752 C 0 0 0 0 0 0 -0.9816 -1.5798 4.3656 C 0 0 0 0 0 0 0.3816 -1.4551 4.6933 C 0 0 0 0 0 0 1.3650 -1.7563 3.7316 C 0 0 0 0 0 0 0.9915 -2.1800 2.4406 C 0 0 0 0 0 0 2.2332 -2.5323 1.2906 Cl 0 0 0 0 0 0 3.7629 5.0009 1.8832 H 0 0 0 0 0 0 5.2882 4.2546 2.3593 H 0 0 0 0 0 0 4.9254 4.4821 0.6487 H 0 0 0 0 0 0 3.2163 3.0644 -0.3512 H 0 0 0 0 0 0 2.0613 3.5707 0.8808 H 0 0 0 0 0 0 1.9457 1.2122 1.7238 H 0 0 0 0 0 0 3.0812 0.7136 0.4916 H 0 0 0 0 0 0 1.4414 1.3968 -1.2990 H 0 0 0 0 0 0 0.3140 1.9158 -0.0587 H 0 0 0 0 0 0 1.2143 -0.8442 0.2480 H 0 0 0 0 0 0 -3.3786 -1.2788 -2.3897 H 0 0 0 0 0 0 -1.0657 -4.0165 -5.8831 H 0 0 0 0 0 0 -5.1470 -1.7944 -6.7348 H 0 0 0 0 0 0 -3.9790 -0.4788 -6.9996 H 0 0 0 0 0 0 -2.4041 -2.1008 2.8239 H 0 0 0 0 0 0 -1.7391 -1.3547 5.1034 H 0 0 0 0 0 0 0.6738 -1.1329 5.6827 H 0 0 0 0 0 0 2.4116 -1.6641 3.9841 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 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 25 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 44 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02481094 > 12.5525 > 6.34657e-05 > 1 $$$$ ZINC02487800 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -5.6656 -2.7205 -1.3654 C 0 0 0 0 0 0 -4.9429 -1.5729 -0.9455 O 0 0 0 0 0 0 -3.7370 -1.3052 -1.5551 C 0 0 0 0 0 0 -3.1450 -2.1218 -2.5464 C 0 0 0 0 0 0 -1.9004 -1.7754 -3.1041 C 0 0 0 0 0 0 -1.2236 -0.6016 -2.6928 C 0 0 0 0 0 0 -1.8224 0.2297 -1.7173 C 0 0 0 0 0 0 -3.0629 -0.1397 -1.1483 C 0 0 0 0 0 0 -1.1069 1.5071 -1.2634 C 0 0 1 0 0 0 -0.6049 1.9023 -2.1476 H 0 0 0 0 0 0 -2.0477 2.6255 -0.8143 C 0 0 0 0 0 0 -2.8206 3.3728 -1.8187 C 0 0 0 0 0 0 -2.7819 3.1801 -3.0323 O 0 0 0 0 0 0 -3.6203 4.3342 -1.3203 N 0 0 0 0 0 0 -4.1646 4.8582 -1.9854 H 0 0 0 0 0 0 -3.7256 4.6345 0.0344 C 0 0 0 0 0 0 -3.0289 3.9853 0.9106 N 0 0 0 0 0 0 -2.1637 2.9694 0.4987 C 0 0 0 0 0 0 -1.4229 2.3470 1.5082 N 0 0 0 0 0 0 -0.4619 1.5572 1.2335 C 0 0 0 0 0 0 -0.0471 1.1520 -0.1798 C 0 0 2 0 0 0 0.0945 0.0713 -0.1883 H 0 0 0 0 0 0 1.3604 1.7341 -0.3977 C 0 0 0 0 0 0 1.6538 2.4819 -1.3293 O 0 0 0 0 0 0 2.4114 1.3077 0.6334 C 0 0 0 0 0 0 1.8978 1.5165 2.0783 C 0 0 0 0 0 0 0.4584 1.0006 2.3042 C 0 0 0 0 0 0 -4.9104 5.9794 0.2953 S 0 0 0 0 0 0 -4.8339 6.1390 2.1008 C 0 0 0 0 0 0 -5.7752 7.2383 2.5540 C 0 0 0 0 0 0 -5.3175 8.5698 2.6467 C 0 0 0 0 0 0 -6.1935 9.5915 3.0624 C 0 0 0 0 0 0 -7.5301 9.2861 3.3845 C 0 0 0 0 0 0 -7.9913 7.9589 3.2891 C 0 0 0 0 0 0 -7.1159 6.9366 2.8735 C 0 0 0 0 0 0 0.0135 -0.2311 -3.1754 O 0 0 0 0 0 0 0.5270 -0.9117 -4.3102 C 0 0 0 0 0 0 -6.5995 -2.7815 -0.8068 H 0 0 0 0 0 0 -5.9184 -2.6668 -2.4252 H 0 0 0 0 0 0 -5.1057 -3.6365 -1.1722 H 0 0 0 0 0 0 -3.6211 -3.0260 -2.8918 H 0 0 0 0 0 0 -1.4801 -2.4369 -3.8451 H 0 0 0 0 0 0 -3.5192 0.4724 -0.3844 H 0 0 0 0 0 0 2.6423 0.2562 0.4630 H 0 0 0 0 0 0 3.3318 1.8682 0.4674 H 0 0 0 0 0 0 2.5761 1.0361 2.7836 H 0 0 0 0 0 0 1.9307 2.5829 2.3098 H 0 0 0 0 0 0 0.4286 -0.0889 2.2664 H 0 0 0 0 0 0 0.0984 1.2924 3.2921 H 0 0 0 0 0 0 -5.1068 5.1907 2.5657 H 0 0 0 0 0 0 -3.8117 6.3650 2.4070 H 0 0 0 0 0 0 -4.2944 8.8121 2.3969 H 0 0 0 0 0 0 -5.8405 10.6102 3.1326 H 0 0 0 0 0 0 -8.2020 10.0702 3.7024 H 0 0 0 0 0 0 -9.0175 7.7251 3.5333 H 0 0 0 0 0 0 -7.4779 5.9211 2.7984 H 0 0 0 0 0 0 1.4486 -0.4265 -4.6316 H 0 0 0 0 0 0 0.7655 -1.9500 -4.0771 H 0 0 0 0 0 0 -0.1721 -0.8784 -5.1471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 27 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 23 25 1 0 0 0 25 26 1 0 0 0 25 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 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC02487800 > 9_S_11_7_21_10 > 21_R_23_20_9_22 > 4.97601 > 8.45218e-05 > 1 > 9_S_11_7_21_10 > 21_R_23_20_9_22 $$$$ ZINC02487800 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -5.7335 -2.6698 -1.4861 C 0 0 0 0 0 0 -5.0125 -1.5249 -1.0556 O 0 0 0 0 0 0 -3.7750 -1.2894 -1.6125 C 0 0 0 0 0 0 -3.1312 -2.1586 -2.5235 C 0 0 0 0 0 0 -1.8571 -1.8424 -3.0301 C 0 0 0 0 0 0 -1.2007 -0.6480 -2.6458 C 0 0 0 0 0 0 -1.8497 0.2345 -1.7506 C 0 0 0 0 0 0 -3.1213 -0.1031 -1.2332 C 0 0 0 0 0 0 -1.1552 1.5326 -1.3246 C 0 0 1 0 0 0 -0.6086 1.8849 -2.2000 H 0 0 0 0 0 0 -2.1136 2.6742 -0.9864 C 0 0 0 0 0 0 -2.8954 3.3478 -2.0412 C 0 0 0 0 0 0 -2.8049 3.0171 -3.2225 O 0 0 0 0 0 0 -3.7559 4.3860 -1.6463 N 0 0 0 0 0 0 -3.1300 4.3966 1.5845 H 0 0 0 0 0 0 -3.8389 4.7424 -0.3986 C 0 0 0 0 0 0 -3.0990 4.1419 0.6131 N 0 0 0 0 0 0 -2.2454 3.1186 0.2813 C 0 0 0 0 0 0 -1.5412 2.6183 1.3760 N 0 0 0 0 0 0 -0.5912 1.7851 1.1979 C 0 0 0 0 0 0 -0.1549 1.2330 -0.1642 C 0 0 2 0 0 0 -0.0755 0.1505 -0.0655 H 0 0 0 0 0 0 1.2915 1.7107 -0.3882 C 0 0 0 0 0 0 1.6563 2.3493 -1.3738 O 0 0 0 0 0 0 2.2859 1.3308 0.7135 C 0 0 0 0 0 0 1.7489 1.7244 2.1091 C 0 0 0 0 0 0 0.2812 1.3037 2.3440 C 0 0 0 0 0 0 -4.9352 6.0796 0.1962 S 0 0 0 0 0 0 -4.6707 6.1404 1.9921 C 0 0 0 0 0 0 -5.5438 7.2205 2.5997 C 0 0 0 0 0 0 -5.0605 8.5412 2.7154 C 0 0 0 0 0 0 -5.8728 9.5449 3.2785 C 0 0 0 0 0 0 -7.1713 9.2326 3.7251 C 0 0 0 0 0 0 -7.6591 7.9169 3.6056 C 0 0 0 0 0 0 -6.8477 6.9126 3.0426 C 0 0 0 0 0 0 0.0612 -0.3023 -3.0797 O 0 0 0 0 0 0 0.6436 -1.0541 -4.1335 C 0 0 0 0 0 0 -6.7025 -2.6926 -0.9878 H 0 0 0 0 0 0 -5.9164 -2.6451 -2.5613 H 0 0 0 0 0 0 -5.2088 -3.5907 -1.2287 H 0 0 0 0 0 0 -3.5900 -3.0806 -2.8444 H 0 0 0 0 0 0 -1.3990 -2.5427 -3.7107 H 0 0 0 0 0 0 -3.6200 0.5522 -0.5345 H 0 0 0 0 0 0 2.4530 0.2550 0.6612 H 0 0 0 0 0 0 3.2444 1.8132 0.5197 H 0 0 0 0 0 0 2.3842 1.2922 2.8826 H 0 0 0 0 0 0 1.8312 2.8069 2.2236 H 0 0 0 0 0 0 0.2006 0.2185 2.4174 H 0 0 0 0 0 0 -0.0850 1.7107 3.2877 H 0 0 0 0 0 0 -4.9181 5.1757 2.4365 H 0 0 0 0 0 0 -3.6227 6.3529 2.2061 H 0 0 0 0 0 0 -4.0686 8.7913 2.3670 H 0 0 0 0 0 0 -5.5013 10.5559 3.3636 H 0 0 0 0 0 0 -7.7952 10.0034 4.1540 H 0 0 0 0 0 0 -8.6580 7.6791 3.9417 H 0 0 0 0 0 0 -7.2330 5.9076 2.9465 H 0 0 0 0 0 0 1.5853 -0.5897 -4.4259 H 0 0 0 0 0 0 0.8633 -2.0751 -3.8196 H 0 0 0 0 0 0 -0.0008 -1.0750 -5.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 27 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 23 25 1 0 0 0 25 26 1 0 0 0 25 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 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M END > ZINC02487800 > 9_S_11_7_21_10 > 21_R_23_20_9_22 > 26.7704 > 7.87311e-05 > 1 > 9_S_11_7_21_10 > 21_R_23_20_9_22 $$$$ ZINC02492287 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -9.7710 4.3102 5.7873 C 0 0 0 0 0 0 -8.8761 3.2340 5.5650 O 0 0 0 0 0 0 -7.7665 3.6000 4.7647 C 0 0 0 0 0 0 -6.8512 2.3804 4.6158 C 0 0 0 0 0 0 -5.6398 2.6616 3.7052 C 0 0 0 0 0 0 -4.7554 1.4887 3.5775 N 0 0 0 0 0 0 -5.1673 0.5836 2.4712 C 0 0 1 0 0 0 -6.2459 0.6825 2.3406 H 0 0 0 0 0 0 -4.5293 1.0328 1.1368 C 0 0 0 0 0 0 -4.4413 -0.0829 0.0756 C 0 0 0 0 0 0 -3.5588 0.3866 -1.1035 C 0 0 0 0 0 0 -3.4751 -0.6570 -2.2314 C 0 0 0 0 0 0 -4.8706 -1.0441 -2.7405 C 0 0 0 0 0 0 -5.7531 -1.5363 -1.5850 C 0 0 0 0 0 0 -5.8397 -0.4893 -0.4619 C 0 0 0 0 0 0 -3.7707 -1.2088 0.6424 O 0 0 0 0 0 0 -4.2911 -1.7192 1.8072 C 0 0 0 0 0 0 -5.0046 -0.9117 2.7228 C 0 0 0 0 0 0 -5.5914 -1.5009 3.8637 C 0 0 0 0 0 0 -5.4093 -2.8712 4.1397 C 0 0 0 0 0 0 -4.6594 -3.6632 3.2414 C 0 0 0 0 0 0 -4.1042 -3.0866 2.0825 C 0 0 0 0 0 0 -6.0350 -3.4695 5.3630 C 0 0 0 0 0 0 -7.1293 -3.1094 5.7786 O 0 0 0 0 0 0 -5.3050 -4.3701 6.0066 N 0 0 0 0 0 0 -3.7843 1.2943 4.5190 C 0 0 0 0 0 0 -3.6902 2.0048 5.5215 O 0 0 0 0 0 0 -2.7116 0.2680 4.2840 C 0 0 0 0 0 0 -1.7658 0.4478 3.2489 C 0 0 0 0 0 0 -0.7540 -0.5072 3.0295 C 0 0 0 0 0 0 -0.6650 -1.6393 3.8606 C 0 0 0 0 0 0 -1.5802 -1.8064 4.9171 C 0 0 0 0 0 0 -2.5956 -0.8551 5.1358 C 0 0 0 0 0 0 -3.4634 -1.0491 6.1584 F 0 0 0 0 0 0 -9.2788 5.1321 6.3090 H 0 0 0 0 0 0 -10.1796 4.6854 4.8481 H 0 0 0 0 0 0 -10.6036 3.9722 6.4045 H 0 0 0 0 0 0 -7.2210 4.4239 5.2283 H 0 0 0 0 0 0 -8.1099 3.9374 3.7855 H 0 0 0 0 0 0 -7.4323 1.5459 4.2223 H 0 0 0 0 0 0 -6.5102 2.0733 5.6058 H 0 0 0 0 0 0 -5.0823 3.5193 4.0877 H 0 0 0 0 0 0 -5.9890 2.9741 2.7207 H 0 0 0 0 0 0 -3.5156 1.3753 1.3244 H 0 0 0 0 0 0 -5.0547 1.9022 0.7409 H 0 0 0 0 0 0 -2.5524 0.6126 -0.7487 H 0 0 0 0 0 0 -3.9558 1.3175 -1.5102 H 0 0 0 0 0 0 -2.9599 -1.5468 -1.8664 H 0 0 0 0 0 0 -2.8729 -0.2692 -3.0534 H 0 0 0 0 0 0 -5.3393 -0.1859 -3.2240 H 0 0 0 0 0 0 -4.7872 -1.8204 -3.5022 H 0 0 0 0 0 0 -6.7524 -1.7710 -1.9526 H 0 0 0 0 0 0 -5.3473 -2.4660 -1.1830 H 0 0 0 0 0 0 -6.3525 0.3949 -0.8419 H 0 0 0 0 0 0 -6.4711 -0.8775 0.3375 H 0 0 0 0 0 0 -6.1646 -0.8964 4.5538 H 0 0 0 0 0 0 -4.5282 -4.7199 3.4202 H 0 0 0 0 0 0 -3.5499 -3.6977 1.3857 H 0 0 0 0 0 0 -4.3758 -4.5756 5.6837 H 0 0 0 0 0 0 -5.6778 -4.7530 6.8592 H 0 0 0 0 0 0 -1.8015 1.3288 2.6276 H 0 0 0 0 0 0 -0.0425 -0.3672 2.2281 H 0 0 0 0 0 0 0.1110 -2.3724 3.6956 H 0 0 0 0 0 0 -1.5083 -2.6656 5.5663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 54 1 0 0 0 15 55 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 19 56 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 M END > ZINC02492287 > 7_S_6_18_9_8 > 4.51141 > 7.24132e-05 > 1 > 7_S_6_18_9_8 $$$$ ZINC02565920 3D Structure written by MMmdl. 66 71 0 0 1 0 999 V2000 1.3099 -1.1583 -3.4156 C 0 0 0 0 0 0 0.6518 -0.1639 -2.4323 C 0 0 1 0 0 0 0.9546 0.8290 -2.7693 H 0 0 0 0 0 0 -0.8959 -0.2110 -2.5626 C 0 0 0 0 0 0 -1.5734 -0.9535 -1.3901 C 0 0 2 0 0 0 -1.1533 -0.4261 0.0202 C 0 0 2 0 0 0 -1.9523 0.0753 0.5670 H 0 0 0 0 0 0 0.1468 0.4013 0.0196 C 0 0 1 0 0 0 0.5487 0.3997 1.0334 H 0 0 0 0 0 0 1.1285 -0.3211 -0.9446 C 0 0 2 0 0 0 2.6274 0.0894 -0.7570 C 0 0 2 0 0 0 3.1713 -0.3559 -1.5882 H 0 0 0 0 0 0 3.3331 -0.5309 0.4367 C 0 0 0 0 0 0 4.3534 0.2088 0.8798 C 0 0 0 0 0 0 4.3889 1.4358 0.0928 C 0 0 0 0 0 0 5.2944 2.2678 0.0312 O 0 0 0 0 0 0 3.0712 1.5887 -0.6750 C 0 0 2 0 0 0 2.2054 2.5531 0.1744 C 0 0 0 0 0 0 0.8130 2.8168 -0.3571 C 0 0 0 0 0 0 -0.1143 1.8465 -0.3706 C 0 0 0 0 0 0 0.5576 4.2382 -0.8428 C 0 0 0 0 0 0 -0.7716 4.4282 -1.2911 O 0 0 0 0 0 0 3.3279 2.1651 -1.9420 O 0 0 0 0 0 0 5.3434 -0.0797 1.9887 C 0 0 0 0 0 0 1.0963 -1.7269 -0.6233 O 0 0 0 0 0 0 -0.1572 -2.2945 -0.3449 C 0 0 1 0 0 0 -0.7820 -1.6144 0.6772 O 0 0 0 0 0 0 -0.9974 -2.2467 -1.4345 O 0 0 0 0 0 0 0.0576 -3.7613 0.0655 C 0 0 0 0 0 0 -1.2244 -4.5438 0.3152 C 0 0 0 0 0 0 -1.9295 -4.3881 1.5276 C 0 0 0 0 0 0 -3.1176 -5.1092 1.7547 C 0 0 0 0 0 0 -3.6046 -5.9927 0.7723 C 0 0 0 0 0 0 -2.9029 -6.1542 -0.4378 C 0 0 0 0 0 0 -1.7150 -5.4326 -0.6656 C 0 0 0 0 0 0 -3.0955 -1.0290 -1.5401 C 0 0 0 0 0 0 -3.7657 -2.1953 -1.5373 C 0 0 0 0 0 0 -3.8317 0.2898 -1.7109 C 0 0 0 0 0 0 1.0836 -2.1922 -3.1543 H 0 0 0 0 0 0 0.9495 -0.9948 -4.4312 H 0 0 0 0 0 0 2.3923 -1.0544 -3.4557 H 0 0 0 0 0 0 -1.1916 -0.6711 -3.5059 H 0 0 0 0 0 0 -1.2727 0.8090 -2.6194 H 0 0 0 0 0 0 3.0663 -1.5048 0.8195 H 0 0 0 0 0 0 2.0993 2.1704 1.1910 H 0 0 0 0 0 0 2.7196 3.5092 0.2894 H 0 0 0 0 0 0 -1.1068 2.0686 -0.7348 H 0 0 0 0 0 0 0.7670 4.9436 -0.0373 H 0 0 0 0 0 0 1.2468 4.4572 -1.6602 H 0 0 0 0 0 0 -0.8367 5.2786 -1.7007 H 0 0 0 0 0 0 4.0791 2.7347 -1.8204 H 0 0 0 0 0 0 6.3596 -0.0901 1.5931 H 0 0 0 0 0 0 5.2844 0.6898 2.7590 H 0 0 0 0 0 0 5.1419 -1.0470 2.4490 H 0 0 0 0 0 0 0.6321 -4.2484 -0.7226 H 0 0 0 0 0 0 0.6760 -3.7795 0.9628 H 0 0 0 0 0 0 -1.5660 -3.7041 2.2814 H 0 0 0 0 0 0 -3.6567 -4.9812 2.6820 H 0 0 0 0 0 0 -4.5170 -6.5444 0.9460 H 0 0 0 0 0 0 -3.2769 -6.8293 -1.1935 H 0 0 0 0 0 0 -1.1879 -5.5554 -1.6009 H 0 0 0 0 0 0 -4.8383 -2.2303 -1.6517 H 0 0 0 0 0 0 -3.2547 -3.1398 -1.4171 H 0 0 0 0 0 0 -3.5690 0.9902 -0.9183 H 0 0 0 0 0 0 -3.5877 0.7478 -2.6693 H 0 0 0 0 0 0 -4.9121 0.1461 -1.6817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 28 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 1 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 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 37 62 1 0 0 0 37 63 1 0 0 0 38 64 1 0 0 0 38 65 1 0 0 0 38 66 1 0 0 0 M END > ZINC02565920 > 2_S_10_4_1_3 > 5_S_28_6_36_4 > 6_S_27_5_8_7 > 8_S_10_6_20_9 > 10_S_25_11_8_2 > 11_S_17_10_13_12 > 17_S_23_15_11_18 > 26_R_28_25_27_29 > 53.8087 > 7.9437e-05 > 1 > 2_S_10_4_1_3 > 5_S_28_6_36_4 > 6_S_27_5_8_7 > 8_S_10_6_20_9 > 10_S_25_11_8_2 > 11_S_17_10_13_12 > 17_S_23_15_11_18 > 26_R_28_25_27_29 $$$$ ZINC02632176 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.5614 0.4308 -2.8018 C 0 0 0 0 0 0 1.6997 -0.4827 -1.9185 C 0 0 0 0 0 0 1.8985 -0.1356 -0.4335 C 0 0 0 0 0 0 1.9653 -1.9729 -2.2557 C 0 0 0 0 0 0 1.1121 -2.9197 -1.4904 N 0 0 0 0 0 0 -0.1689 -3.0938 -1.9213 C 0 0 0 0 0 0 -0.6543 -2.4995 -2.8885 O 0 0 0 0 0 0 -1.0068 -4.0731 -1.1551 C 0 0 0 0 0 0 -2.3487 -4.3334 -1.5098 C 0 0 0 0 0 0 -3.1054 -5.2622 -0.7693 C 0 0 0 0 0 0 -2.5213 -5.9302 0.3242 C 0 0 0 0 0 0 -1.1829 -5.6697 0.6773 C 0 0 0 0 0 0 -0.4212 -4.7406 -0.0605 C 0 0 0 0 0 0 0.9029 -4.4954 0.3093 N 0 0 0 0 0 0 1.6161 -3.6406 -0.3618 C 0 0 0 0 0 0 3.3486 -3.2580 0.0926 S 0 0 0 0 0 0 3.5868 -4.3390 1.5391 C 0 0 0 0 0 0 4.9618 -4.2158 2.1927 C 0 0 0 0 0 0 5.4527 -5.2044 2.7310 O 0 0 0 0 0 0 5.5494 -3.0063 2.1378 N 0 0 0 0 0 0 6.8062 -2.5846 2.6500 C 0 0 0 0 0 0 7.3426 -1.3857 2.1376 C 0 0 0 0 0 0 8.5755 -0.8945 2.6069 C 0 0 0 0 0 0 9.2952 -1.5851 3.6063 C 0 0 0 0 0 0 8.7501 -2.7797 4.1269 C 0 0 0 0 0 0 7.5185 -3.2753 3.6581 C 0 0 0 0 0 0 10.4800 -1.1041 4.0498 N 0 0 0 0 0 0 11.0152 -1.3288 5.3938 C 0 0 0 0 0 0 12.2985 -2.1788 5.3378 C 0 0 0 0 0 0 13.2583 -1.5360 4.5033 O 0 0 0 0 0 0 12.7765 -1.3758 3.1716 C 0 0 0 0 0 0 11.4930 -0.5203 3.1686 C 0 0 0 0 0 0 3.6253 0.2802 -2.6162 H 0 0 0 0 0 0 2.3782 0.2409 -3.8602 H 0 0 0 0 0 0 2.3375 1.4824 -2.6190 H 0 0 0 0 0 0 0.6583 -0.2631 -2.1616 H 0 0 0 0 0 0 1.6741 0.9154 -0.2480 H 0 0 0 0 0 0 1.2384 -0.7173 0.2100 H 0 0 0 0 0 0 2.9262 -0.3104 -0.1157 H 0 0 0 0 0 0 1.7641 -2.1175 -3.3198 H 0 0 0 0 0 0 3.0295 -2.1895 -2.2078 H 0 0 0 0 0 0 -2.7970 -3.8214 -2.3500 H 0 0 0 0 0 0 -4.1321 -5.4618 -1.0409 H 0 0 0 0 0 0 -3.0998 -6.6434 0.8931 H 0 0 0 0 0 0 -0.7422 -6.1866 1.5177 H 0 0 0 0 0 0 2.8298 -4.1125 2.2903 H 0 0 0 0 0 0 3.4334 -5.3753 1.2347 H 0 0 0 0 0 0 5.0451 -2.3211 1.5972 H 0 0 0 0 0 0 6.8170 -0.8286 1.3764 H 0 0 0 0 0 0 8.9537 0.0325 2.2035 H 0 0 0 0 0 0 9.2749 -3.3455 4.8810 H 0 0 0 0 0 0 7.1417 -4.1883 4.0935 H 0 0 0 0 0 0 11.2441 -0.3602 5.8404 H 0 0 0 0 0 0 10.2785 -1.7902 6.0513 H 0 0 0 0 0 0 12.0851 -3.1822 4.9655 H 0 0 0 0 0 0 12.7182 -2.2921 6.3375 H 0 0 0 0 0 0 12.5888 -2.3529 2.7233 H 0 0 0 0 0 0 13.5491 -0.8951 2.5712 H 0 0 0 0 0 0 11.1314 -0.4332 2.1441 H 0 0 0 0 0 0 11.7198 0.4911 3.5085 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 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 15 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 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 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 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC02632176 > 22.3282 > 0.000110833 > 1 $$$$ ZINC02635497 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6888 7.0815 0.2981 C 0 0 0 0 0 0 1.2101 5.6838 0.1960 C 0 0 0 0 0 0 0.5465 4.4917 0.1934 C 0 0 0 0 0 0 1.5029 3.4410 0.0814 C 0 0 0 0 0 0 2.7464 4.0266 0.0109 C 0 0 0 0 0 0 2.5637 5.4050 0.0867 N 0 0 0 0 0 0 3.5840 6.3783 0.0607 C 0 0 0 0 0 0 4.3016 6.6724 1.2479 C 0 0 0 0 0 0 5.3275 7.6453 1.2424 C 0 0 0 0 0 0 5.6015 8.2984 0.0297 C 0 0 0 0 0 0 4.9023 8.0110 -1.1253 C 0 0 0 0 0 0 3.8796 7.0496 -1.1482 C 0 0 0 0 0 0 5.3672 8.7811 -2.1416 O 0 0 0 0 0 0 6.3920 9.5677 -1.5898 C 0 0 0 0 0 0 6.5265 9.2571 -0.2263 O 0 0 0 0 0 0 4.1141 3.4155 -0.1228 C 0 0 0 0 0 0 1.2744 1.9714 0.0444 C 0 0 0 0 0 0 2.1891 1.1473 -0.0271 O 0 0 0 0 0 0 -0.1862 1.5207 0.1048 C 0 0 0 0 0 0 -0.2693 0.1042 0.0469 O 0 0 0 0 0 0 -1.4688 -0.4857 0.1070 C 0 0 0 0 0 0 -2.5099 0.1641 0.2122 O 0 0 0 0 0 0 -1.3834 -1.9851 0.0339 C 0 0 0 0 0 0 -0.1070 -2.6051 0.0322 C 0 0 0 0 0 0 0.0291 -4.0010 -0.0301 C 0 0 0 0 0 0 -1.1187 -4.8149 -0.0940 C 0 0 0 0 0 0 -2.3930 -4.2186 -0.0948 C 0 0 0 0 0 0 -2.5465 -2.8074 -0.0307 C 0 0 0 0 0 0 -3.7907 -2.2069 -0.0371 O 0 0 0 0 0 0 -4.9566 -3.0181 -0.0397 C 0 0 0 0 0 0 -1.0011 -6.1519 -0.1548 N 0 0 0 0 0 0 1.6106 -4.7010 -0.0337 Cl 0 0 0 0 0 0 1.1358 7.6040 1.1443 H 0 0 0 0 0 0 0.9118 7.6474 -0.6066 H 0 0 0 0 0 0 -0.3923 7.0859 0.4369 H 0 0 0 0 0 0 -0.5267 4.3896 0.2691 H 0 0 0 0 0 0 4.0602 6.1469 2.1604 H 0 0 0 0 0 0 5.8834 7.8803 2.1377 H 0 0 0 0 0 0 3.3386 6.8291 -2.0561 H 0 0 0 0 0 0 6.1440 10.6239 -1.7022 H 0 0 0 0 0 0 7.3301 9.3610 -2.1064 H 0 0 0 0 0 0 4.1485 2.7335 -0.9726 H 0 0 0 0 0 0 4.8995 4.1544 -0.2756 H 0 0 0 0 0 0 4.3665 2.8436 0.7702 H 0 0 0 0 0 0 -0.7318 1.9621 -0.7301 H 0 0 0 0 0 0 -0.6333 1.8852 1.0306 H 0 0 0 0 0 0 0.8005 -2.0210 0.0814 H 0 0 0 0 0 0 -3.2515 -4.8689 -0.1441 H 0 0 0 0 0 0 -5.0209 -3.6219 -0.9457 H 0 0 0 0 0 0 -4.9942 -3.6676 0.8359 H 0 0 0 0 0 0 -5.8373 -2.3767 -0.0102 H 0 0 0 0 0 0 -1.7765 -6.7421 -0.4152 H 0 0 0 0 0 0 -0.0772 -6.5501 -0.2663 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 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 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 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 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02635497 > 35.9295 > 7.56041e-05 > 1 $$$$ ZINC02643202 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.7243 4.7543 -2.2377 C 0 0 0 0 0 0 7.4688 5.4552 -1.6980 C 0 0 1 0 0 0 6.7205 5.4594 -2.4923 H 0 0 0 0 0 0 6.8568 4.6870 -0.5058 C 0 0 0 0 0 0 5.5535 5.3279 0.0092 C 0 0 0 0 0 0 5.6520 6.8250 0.1033 C 0 0 0 0 0 0 6.6551 7.5360 -0.5139 C 0 0 0 0 0 0 6.5602 9.2600 -0.2908 S 0 0 0 0 0 0 5.1131 9.0822 0.6862 C 0 0 0 0 0 0 4.7406 7.7109 0.8058 C 0 0 0 0 0 0 3.5719 7.4975 1.5721 C 0 0 0 0 0 0 2.9148 8.5416 2.1210 N 0 0 0 0 0 0 3.3870 9.7702 1.9256 C 0 0 0 0 0 0 4.4590 10.1433 1.2341 N 0 0 0 0 0 0 3.0922 6.2206 1.7591 O 0 0 0 0 0 0 1.9140 6.0541 2.5498 C 0 0 0 0 0 0 1.5620 4.5683 2.6152 C 0 0 0 0 0 0 0.5535 4.2077 3.2173 O 0 0 0 0 0 0 2.4025 3.7401 1.9709 N 0 0 0 0 0 0 2.3651 2.3280 1.8345 C 0 0 0 0 0 0 1.6487 1.4780 2.7135 C 0 0 0 0 0 0 1.6734 0.0815 2.5271 C 0 0 0 0 0 0 2.4131 -0.4691 1.4643 C 0 0 0 0 0 0 3.1412 0.3643 0.5944 C 0 0 0 0 0 0 3.1196 1.7604 0.7837 C 0 0 0 0 0 0 2.4329 -2.2452 1.2204 S 0 0 0 0 0 0 3.5943 -2.5882 0.3867 O 0 0 0 0 0 0 2.2145 -2.8972 2.5194 O 0 0 0 0 0 0 1.0176 -2.5181 0.2641 N 0 0 0 0 0 0 1.0441 -2.1052 -1.1434 C 0 0 0 0 0 0 -0.2922 -2.4182 0.9187 C 0 0 0 0 0 0 7.7541 6.9259 -1.3229 C 0 0 0 0 0 0 8.5018 3.7344 -2.5531 H 0 0 0 0 0 0 9.1285 5.2830 -3.1016 H 0 0 0 0 0 0 9.5091 4.7040 -1.4821 H 0 0 0 0 0 0 7.5850 4.6745 0.3067 H 0 0 0 0 0 0 6.6759 3.6436 -0.7671 H 0 0 0 0 0 0 5.3018 4.8959 0.9783 H 0 0 0 0 0 0 4.7378 5.0642 -0.6651 H 0 0 0 0 0 0 2.8243 10.5688 2.3866 H 0 0 0 0 0 0 1.0732 6.5955 2.1130 H 0 0 0 0 0 0 2.0720 6.4245 3.5639 H 0 0 0 0 0 0 3.1361 4.2292 1.4802 H 0 0 0 0 0 0 1.0821 1.8733 3.5439 H 0 0 0 0 0 0 1.1326 -0.5724 3.1958 H 0 0 0 0 0 0 3.7134 -0.0753 -0.2098 H 0 0 0 0 0 0 3.6839 2.3887 0.1096 H 0 0 0 0 0 0 1.9733 -2.4289 -1.6145 H 0 0 0 0 0 0 0.2179 -2.5544 -1.6949 H 0 0 0 0 0 0 0.9753 -1.0202 -1.2246 H 0 0 0 0 0 0 -0.2780 -2.9418 1.8757 H 0 0 0 0 0 0 -0.5517 -1.3750 1.0999 H 0 0 0 0 0 0 -1.0685 -2.8733 0.3033 H 0 0 0 0 0 0 8.6767 6.9833 -0.7439 H 0 0 0 0 0 0 7.9247 7.5138 -2.2257 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 32 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02643202 > 2_S_32_4_1_3 > -46.1936 > 5.84842e-05 > 1 > 2_S_32_4_1_3 $$$$ ZINC02653098 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.5485 -0.0719 -2.8285 C 0 0 0 0 0 0 4.6723 -0.5657 -1.9080 C 0 0 0 0 0 0 4.3769 -0.3006 -0.5018 N 0 0 0 0 0 0 3.5830 -1.1616 0.1665 C 0 0 0 0 0 0 3.9991 -2.4919 0.3927 C 0 0 0 0 0 0 3.1752 -3.3823 1.1078 C 0 0 0 0 0 0 1.9259 -2.9513 1.5940 C 0 0 0 0 0 0 1.5021 -1.6281 1.3648 C 0 0 0 0 0 0 2.3282 -0.7368 0.6533 C 0 0 0 0 0 0 4.9322 1.2128 0.1688 S 0 0 0 0 0 0 6.2553 1.4612 -0.4240 O 0 0 0 0 0 0 3.8229 2.1550 -0.0425 O 0 0 0 0 0 0 5.1624 0.8187 1.9204 C 0 0 0 0 0 0 6.0933 -0.2031 2.1926 C 0 0 0 0 0 0 6.3366 -0.6334 3.5124 C 0 0 0 0 0 0 5.6284 -0.0250 4.5729 C 0 0 0 0 0 0 4.7073 1.0080 4.3114 C 0 0 0 0 0 0 4.4629 1.4423 2.9895 C 0 0 0 0 0 0 3.4546 2.5571 2.7732 C 0 0 0 0 0 0 7.2938 -1.7625 3.7566 C 0 0 0 0 0 0 7.3911 -2.6723 2.9356 O 0 0 0 0 0 0 8.0452 -1.6165 4.8585 N 0 0 0 0 0 0 9.0021 -2.4981 5.4114 C 0 0 0 0 0 0 9.1736 -3.7678 5.0291 N 0 0 0 0 0 0 10.1782 -4.3994 5.7623 C 0 0 0 0 0 0 10.7555 -3.6014 6.7151 C 0 0 0 0 0 0 10.0517 -2.0077 6.7376 S 0 0 0 0 0 0 11.8484 -4.0386 7.6327 C 0 0 0 0 0 0 11.9799 -5.5761 7.6582 C 0 0 0 0 0 0 11.8708 -6.1957 6.2452 C 0 0 0 0 0 0 10.5488 -5.8329 5.5310 C 0 0 0 0 0 0 3.7880 -0.2654 -3.8740 H 0 0 0 0 0 0 2.6049 -0.5701 -2.6045 H 0 0 0 0 0 0 3.3947 1.0021 -2.7159 H 0 0 0 0 0 0 5.6088 -0.0873 -2.1946 H 0 0 0 0 0 0 4.8321 -1.6322 -2.0676 H 0 0 0 0 0 0 4.9631 -2.8293 0.0397 H 0 0 0 0 0 0 3.5074 -4.3945 1.2872 H 0 0 0 0 0 0 1.2943 -3.6352 2.1428 H 0 0 0 0 0 0 0.5432 -1.2950 1.7340 H 0 0 0 0 0 0 1.9945 0.2761 0.4776 H 0 0 0 0 0 0 6.6078 -0.6730 1.3652 H 0 0 0 0 0 0 5.7669 -0.3574 5.5920 H 0 0 0 0 0 0 4.1748 1.4586 5.1371 H 0 0 0 0 0 0 2.5909 2.1894 2.2187 H 0 0 0 0 0 0 3.0922 2.9604 3.7188 H 0 0 0 0 0 0 3.9041 3.3806 2.2173 H 0 0 0 0 0 0 7.9188 -0.7492 5.3502 H 0 0 0 0 0 0 12.7874 -3.5998 7.2936 H 0 0 0 0 0 0 11.6744 -3.6588 8.6400 H 0 0 0 0 0 0 12.9162 -5.8651 8.1371 H 0 0 0 0 0 0 11.1811 -5.9892 8.2760 H 0 0 0 0 0 0 12.7020 -5.8201 5.6469 H 0 0 0 0 0 0 11.9895 -7.2787 6.2852 H 0 0 0 0 0 0 10.6292 -6.0429 4.4639 H 0 0 0 0 0 0 9.7496 -6.4720 5.9070 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 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 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 42 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02653098 > 10.4858 > 5.97668e-05 > 1 $$$$ ZINC02653192 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.5003 -0.5255 -1.7235 C 0 0 0 0 0 0 -0.2896 0.1946 -0.4739 N 0 0 0 0 0 0 0.3752 -0.4060 0.5372 C 0 0 0 0 0 0 1.5767 -1.1063 0.2911 C 0 0 0 0 0 0 2.2777 -1.7226 1.3458 C 0 0 0 0 0 0 1.7846 -1.6529 2.6717 C 0 0 0 0 0 0 0.5805 -0.9634 2.9105 C 0 0 0 0 0 0 -0.1226 -0.3518 1.8560 C 0 0 0 0 0 0 2.4052 -2.2217 3.7617 O 0 0 0 0 0 0 3.6240 -2.9189 3.5522 C 0 0 0 0 0 0 -0.9182 1.8190 -0.4233 S 0 0 0 0 0 0 -0.8869 2.2994 -1.8137 O 0 0 0 0 0 0 -2.1798 1.7380 0.3270 O 0 0 0 0 0 0 0.3039 2.7244 0.5269 C 0 0 0 0 0 0 1.4903 3.1478 -0.1012 C 0 0 0 0 0 0 2.4700 3.8296 0.6474 C 0 0 0 0 0 0 2.2578 4.0862 2.0179 C 0 0 0 0 0 0 1.0574 3.6749 2.6478 C 0 0 0 0 0 0 0.0836 2.9859 1.8923 C 0 0 0 0 0 0 0.8249 3.9087 4.1119 C 0 0 0 0 0 0 0.2003 3.0821 4.7725 O 0 0 0 0 0 0 1.2675 5.0950 4.5564 N 0 0 0 0 0 0 1.2580 5.6179 5.8700 C 0 0 0 0 0 0 0.9755 4.9080 6.9671 N 0 0 0 0 0 0 1.0625 5.6827 8.1236 C 0 0 0 0 0 0 1.4333 6.9820 7.8949 C 0 0 0 0 0 0 1.6776 7.2962 6.1987 S 0 0 0 0 0 0 1.6007 8.0118 8.9622 C 0 0 0 0 0 0 0.9386 7.5657 10.2829 C 0 0 0 0 0 0 1.2152 6.0779 10.6026 C 0 0 0 0 0 0 0.7473 5.1255 9.4785 C 0 0 0 0 0 0 0.2480 -0.2332 -2.4602 H 0 0 0 0 0 0 -0.4592 -1.6066 -1.5863 H 0 0 0 0 0 0 -1.4834 -0.2861 -2.1317 H 0 0 0 0 0 0 1.9795 -1.1634 -0.7090 H 0 0 0 0 0 0 3.1942 -2.2405 1.1108 H 0 0 0 0 0 0 0.1900 -0.9030 3.9162 H 0 0 0 0 0 0 -1.0509 0.1570 2.0726 H 0 0 0 0 0 0 4.3947 -2.2615 3.1475 H 0 0 0 0 0 0 3.9864 -3.3031 4.5056 H 0 0 0 0 0 0 3.4864 -3.7705 2.8847 H 0 0 0 0 0 0 1.6406 2.9350 -1.1499 H 0 0 0 0 0 0 3.3885 4.1432 0.1720 H 0 0 0 0 0 0 3.0345 4.5824 2.5827 H 0 0 0 0 0 0 -0.8302 2.6442 2.3593 H 0 0 0 0 0 0 1.6471 5.7020 3.8514 H 0 0 0 0 0 0 2.6660 8.1760 9.1277 H 0 0 0 0 0 0 1.1862 8.9668 8.6374 H 0 0 0 0 0 0 1.2662 8.2061 11.1026 H 0 0 0 0 0 0 -0.1407 7.7032 10.2012 H 0 0 0 0 0 0 2.2909 5.9553 10.7353 H 0 0 0 0 0 0 0.7569 5.7920 11.5496 H 0 0 0 0 0 0 1.2007 4.1421 9.6066 H 0 0 0 0 0 0 -0.3297 4.9758 9.5590 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 11 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 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 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 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02653192 > -6.25938 > 0.000129485 > 1 $$$$ ZINC02654805 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.4798 -3.5746 -1.4624 C 0 0 0 0 0 0 -2.0037 -2.4232 -0.5645 C 0 0 0 0 0 0 -0.5743 -2.1577 -0.7497 N 0 0 0 0 0 0 -0.1441 -1.2007 -1.6145 C 0 0 0 0 0 0 -0.8973 -0.5138 -2.3054 O 0 0 0 0 0 0 1.3490 -1.0102 -1.6724 C 0 0 0 0 0 0 1.8923 0.0176 -2.4763 C 0 0 0 0 0 0 3.2798 0.2384 -2.5117 C 0 0 0 0 0 0 4.1304 -0.5618 -1.7317 C 0 0 0 0 0 0 3.5981 -1.5899 -0.9306 C 0 0 0 0 0 0 2.2012 -1.8499 -0.9025 C 0 0 0 0 0 0 1.5452 -2.9194 -0.0837 C 0 0 0 0 0 0 0.2517 -3.0007 -0.0290 N 0 0 0 0 0 0 2.3525 -3.9405 0.6543 C 0 0 0 0 0 0 3.5236 -4.2310 0.3961 O 0 0 0 0 0 0 1.6204 -4.5661 1.6117 O 0 0 0 0 0 0 2.1648 -5.6155 2.4141 C 0 0 1 0 0 0 3.1926 -5.3802 2.6985 H 0 0 0 0 0 0 1.3330 -5.6854 3.7058 C 0 0 0 0 0 0 2.1692 -6.9503 1.6356 C 0 0 0 0 0 0 1.3585 -7.8313 1.9184 O 0 0 0 0 0 0 3.0963 -7.0598 0.6682 N 0 0 0 0 0 0 3.3534 -8.1292 -0.2293 C 0 0 0 0 0 0 4.0970 -7.8312 -1.3888 C 0 0 0 0 0 0 4.4048 -8.8406 -2.3203 C 0 0 0 0 0 0 3.9848 -10.1720 -2.1080 C 0 0 0 0 0 0 3.2504 -10.4701 -0.9384 C 0 0 0 0 0 0 2.9386 -9.4625 -0.0057 C 0 0 0 0 0 0 4.2847 -11.1345 -3.0111 N 0 0 0 0 0 0 4.4533 -12.5521 -2.6869 C 0 0 0 0 0 0 3.3498 -13.4002 -3.3470 C 0 0 0 0 0 0 3.3678 -13.1899 -4.7564 O 0 0 0 0 0 0 3.1334 -11.8238 -5.0889 C 0 0 0 0 0 0 4.2195 -10.9278 -4.4590 C 0 0 0 0 0 0 -3.5401 -3.7742 -1.3074 H 0 0 0 0 0 0 -2.3377 -3.3353 -2.5167 H 0 0 0 0 0 0 -1.9341 -4.4943 -1.2492 H 0 0 0 0 0 0 -2.1912 -2.6738 0.4808 H 0 0 0 0 0 0 -2.6003 -1.5297 -0.7594 H 0 0 0 0 0 0 1.2383 0.6477 -3.0638 H 0 0 0 0 0 0 3.6873 1.0285 -3.1265 H 0 0 0 0 0 0 5.1964 -0.3847 -1.7440 H 0 0 0 0 0 0 4.3013 -2.1546 -0.3408 H 0 0 0 0 0 0 0.2821 -5.8812 3.4881 H 0 0 0 0 0 0 1.6889 -6.4817 4.3604 H 0 0 0 0 0 0 1.3894 -4.7487 4.2596 H 0 0 0 0 0 0 3.6193 -6.2076 0.5037 H 0 0 0 0 0 0 4.4375 -6.8236 -1.5782 H 0 0 0 0 0 0 4.9860 -8.5830 -3.1926 H 0 0 0 0 0 0 2.8980 -11.4714 -0.7457 H 0 0 0 0 0 0 2.3808 -9.7405 0.8755 H 0 0 0 0 0 0 5.4269 -12.8771 -3.0564 H 0 0 0 0 0 0 4.4746 -12.7215 -1.6105 H 0 0 0 0 0 0 2.3692 -13.1486 -2.9396 H 0 0 0 0 0 0 3.5174 -14.4582 -3.1450 H 0 0 0 0 0 0 2.1412 -11.5226 -4.7488 H 0 0 0 0 0 0 3.1420 -11.7171 -6.1738 H 0 0 0 0 0 0 4.0045 -9.8884 -4.7065 H 0 0 0 0 0 0 5.1919 -11.1597 -4.8955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 13 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 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 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 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02654805 > 17_S_16_20_19_18 > 60.9961 > 0.000107266 > 1 > 17_S_16_20_19_18 $$$$ ZINC02658602 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.7394 4.7231 -1.0568 C 0 0 0 0 0 0 6.8983 4.1915 0.2364 C 0 0 0 0 0 0 5.9529 3.2828 0.7506 C 0 0 0 0 0 0 4.8375 2.8926 -0.0307 C 0 0 0 0 0 0 4.6837 3.4383 -1.3239 C 0 0 0 0 0 0 5.6302 4.3466 -1.8363 C 0 0 0 0 0 0 3.8301 1.9935 0.4141 N 0 0 0 0 0 0 3.8025 1.1772 1.4839 C 0 0 0 0 0 0 4.7166 1.0521 2.2945 O 0 0 0 0 0 0 2.5352 0.3377 1.6558 C 0 0 0 0 0 0 1.4247 1.0235 1.0841 O 0 0 0 0 0 0 0.2157 0.4423 1.0885 C 0 0 0 0 0 0 0.0041 -0.6858 1.5301 O 0 0 0 0 0 0 -0.8423 1.3041 0.4891 C 0 0 0 0 0 0 -0.6011 2.6508 0.1299 C 0 0 0 0 0 0 -1.6313 3.4340 -0.4259 C 0 0 0 0 0 0 -2.9163 2.8950 -0.6369 C 0 0 0 0 0 0 -3.1656 1.5437 -0.2843 C 0 0 0 0 0 0 -2.1308 0.7645 0.2770 C 0 0 0 0 0 0 -4.7647 0.7368 -0.5133 S 0 0 0 0 0 0 -5.4388 1.2854 -1.6982 O 0 0 0 0 0 0 -4.5665 -0.7160 -0.3930 O 0 0 0 0 0 0 -5.6572 1.2328 0.8880 N 0 0 0 0 0 0 -5.4717 0.5177 2.1607 C 0 0 0 0 0 0 -6.6553 -0.4273 2.4196 C 0 0 0 0 0 0 -7.8986 0.2744 2.9873 C 0 0 0 0 0 0 -8.4526 1.3989 2.0976 C 0 0 0 0 0 0 -7.4986 2.6002 1.9821 C 0 0 0 0 0 0 -6.4584 2.4721 0.8519 C 0 0 0 0 0 0 -4.1161 3.9451 -1.3047 Cl 0 0 0 0 0 0 7.4670 5.4196 -1.4487 H 0 0 0 0 0 0 7.7469 4.4808 0.8393 H 0 0 0 0 0 0 6.1071 2.9061 1.7503 H 0 0 0 0 0 0 3.8409 3.1625 -1.9407 H 0 0 0 0 0 0 5.5060 4.7547 -2.8290 H 0 0 0 0 0 0 3.0040 1.9364 -0.1601 H 0 0 0 0 0 0 2.3641 0.1562 2.7187 H 0 0 0 0 0 0 2.6878 -0.6287 1.1719 H 0 0 0 0 0 0 0.3681 3.1037 0.2844 H 0 0 0 0 0 0 -1.4383 4.4638 -0.6908 H 0 0 0 0 0 0 -2.3351 -0.2634 0.5438 H 0 0 0 0 0 0 -4.5571 -0.0737 2.1003 H 0 0 0 0 0 0 -5.3175 1.2163 2.9829 H 0 0 0 0 0 0 -6.3417 -1.1923 3.1308 H 0 0 0 0 0 0 -6.9084 -0.9637 1.5033 H 0 0 0 0 0 0 -7.6743 0.6697 3.9787 H 0 0 0 0 0 0 -8.6792 -0.4726 3.1356 H 0 0 0 0 0 0 -9.3906 1.7426 2.5351 H 0 0 0 0 0 0 -8.7055 1.0163 1.1075 H 0 0 0 0 0 0 -7.0163 2.8016 2.9388 H 0 0 0 0 0 0 -8.0939 3.4901 1.7730 H 0 0 0 0 0 0 -5.7851 3.3278 0.8835 H 0 0 0 0 0 0 -6.9726 2.5246 -0.1092 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 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 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 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 26 1 0 0 0 25 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 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02658602 > 4.25253 > 7.43522e-05 > 1 $$$$ ZINC02659565 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.9309 -0.8870 3.1218 C 0 0 0 0 0 0 2.2617 0.2124 2.3237 C 0 0 0 0 0 0 1.1065 0.8474 2.8274 C 0 0 0 0 0 0 0.4949 1.8835 2.0954 C 0 0 0 0 0 0 1.0432 2.2818 0.8608 C 0 0 0 0 0 0 2.1927 1.6500 0.3489 C 0 0 0 0 0 0 2.8016 0.6120 1.0823 C 0 0 0 0 0 0 0.3193 3.6715 -0.0120 S 0 0 0 0 0 0 0.9722 3.8431 -1.3183 O 0 0 0 0 0 0 -1.1434 3.5546 0.0836 O 0 0 0 0 0 0 0.7497 4.9789 0.9972 N 0 0 0 0 0 0 2.0479 5.1483 1.4498 C 0 0 0 0 0 0 3.0403 4.9584 0.7507 O 0 0 0 0 0 0 2.0973 5.3428 2.9158 C 0 0 0 0 0 0 1.2516 6.1354 3.7417 C 0 0 0 0 0 0 1.6256 5.9503 5.0411 C 0 0 0 0 0 0 2.6943 5.0645 5.0429 N 0 0 0 0 0 0 3.0031 4.7099 3.7325 C 0 0 0 0 0 0 4.1226 3.7577 3.4099 C 0 0 0 0 0 0 3.3514 4.5902 6.2005 C 0 0 0 0 0 0 4.2429 5.4590 6.8632 C 0 0 0 0 0 0 4.9460 5.0273 8.0019 C 0 0 0 0 0 0 4.7800 3.6976 8.4653 C 0 0 0 0 0 0 3.8836 2.8354 7.8084 C 0 0 0 0 0 0 3.1555 3.2686 6.6789 C 0 0 0 0 0 0 2.2309 2.3266 6.0254 N 0 3 0 0 0 0 2.6293 1.1789 5.8532 O 0 0 0 0 0 0 1.1031 2.7104 5.7340 O 0 5 0 0 0 0 5.4740 3.2288 9.5564 O 0 0 0 0 0 0 6.5937 4.0251 9.9302 C 0 0 0 0 0 0 6.1876 5.5072 9.9442 C 0 0 0 0 0 0 5.7949 5.9054 8.6349 O 0 0 0 0 0 0 1.0510 6.5186 6.2991 C 0 0 0 0 0 0 3.2899 -1.6795 2.4646 H 0 0 0 0 0 0 3.7799 -0.4855 3.6754 H 0 0 0 0 0 0 2.2384 -1.3307 3.8380 H 0 0 0 0 0 0 0.6924 0.5530 3.7820 H 0 0 0 0 0 0 -0.3818 2.3828 2.4813 H 0 0 0 0 0 0 2.6113 1.9814 -0.5910 H 0 0 0 0 0 0 3.6893 0.1340 0.6929 H 0 0 0 0 0 0 0.0225 5.0792 1.6967 H 0 0 0 0 0 0 0.4377 6.7667 3.4145 H 0 0 0 0 0 0 4.6718 4.0787 2.5250 H 0 0 0 0 0 0 4.8527 3.6834 4.2150 H 0 0 0 0 0 0 3.7335 2.7580 3.2147 H 0 0 0 0 0 0 4.3873 6.4639 6.4938 H 0 0 0 0 0 0 3.7536 1.8264 8.1715 H 0 0 0 0 0 0 7.4180 3.8553 9.2359 H 0 0 0 0 0 0 6.9344 3.7147 10.9181 H 0 0 0 0 0 0 7.0240 6.1277 10.2664 H 0 0 0 0 0 0 5.3692 5.6785 10.6450 H 0 0 0 0 0 0 1.7749 7.1556 6.8077 H 0 0 0 0 0 0 0.1691 7.1228 6.0858 H 0 0 0 0 0 0 0.7510 5.7254 6.9845 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 7 2 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 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 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 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 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 33 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 32 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02659565 > -12.9975 > 7.18861e-05 > 1 $$$$ ZINC02694345 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.3852 4.0947 -9.2837 C 0 0 0 0 0 0 -2.0882 3.3008 -9.1049 C 0 0 0 0 0 0 -1.9614 2.9135 -7.7476 O 0 0 0 0 0 0 -0.8848 2.1961 -7.3686 C 0 0 0 0 0 0 0.0236 1.8452 -8.1204 O 0 0 0 0 0 0 -0.8992 1.8704 -5.9400 C 0 0 0 0 0 0 -0.0552 1.1338 -5.1465 C 0 0 0 0 0 0 -0.5382 1.1924 -3.7900 C 0 0 0 0 0 0 -0.1078 0.7141 -2.5306 C 0 0 0 0 0 0 -0.8509 0.9323 -1.3535 C 0 0 0 0 0 0 -2.0612 1.6656 -1.4249 C 0 0 0 0 0 0 -2.5083 2.1751 -2.6580 C 0 0 0 0 0 0 -1.7507 1.9429 -3.8173 C 0 0 0 0 0 0 -1.9293 2.3293 -5.1318 N 0 0 0 0 0 0 -2.6828 2.8848 -5.5098 H 0 0 0 0 0 0 -0.3323 0.4033 -0.1934 O 0 0 0 0 0 0 -1.0633 0.5794 1.0111 C 0 0 0 0 0 0 1.1311 0.4891 -5.5992 N 0 0 0 0 0 0 1.6339 -0.7286 -5.2714 C 0 0 0 0 0 0 3.2397 -1.0458 -5.5657 S 0 0 0 0 0 0 0.7586 -1.5553 -4.6225 N 0 0 0 0 0 0 -0.5280 -1.9164 -5.2430 C 0 0 0 0 0 0 -0.5403 -3.3831 -5.7213 C 0 0 0 0 0 0 -0.1440 -4.2797 -4.6280 N 0 0 0 0 0 0 1.1890 -3.9451 -4.1096 C 0 0 0 0 0 0 1.1904 -2.5011 -3.5799 C 0 0 0 0 0 0 -0.9493 -5.2800 -4.1896 C 0 0 0 0 0 0 -1.9352 -5.6546 -4.8267 O 0 0 0 0 0 0 -0.6515 -5.9502 -2.8998 C 0 0 0 0 0 0 -0.8354 -7.2547 -2.5271 C 0 0 0 0 0 0 -0.4380 -7.3548 -1.1642 C 0 0 0 0 0 0 -0.0622 -6.0963 -0.7908 C 0 0 0 0 0 0 -0.2007 -5.2278 -1.8293 O 0 0 0 0 0 0 -4.2538 3.4951 -9.0104 H 0 0 0 0 0 0 -3.3854 4.9922 -8.6648 H 0 0 0 0 0 0 -3.5081 4.4054 -10.3213 H 0 0 0 0 0 0 -1.2310 3.9087 -9.3987 H 0 0 0 0 0 0 -2.0974 2.4162 -9.7437 H 0 0 0 0 0 0 0.8154 0.1607 -2.4645 H 0 0 0 0 0 0 -2.6591 1.8552 -0.5461 H 0 0 0 0 0 0 -3.4252 2.7422 -2.7057 H 0 0 0 0 0 0 -1.1672 1.6355 1.2633 H 0 0 0 0 0 0 -2.0518 0.1224 0.9478 H 0 0 0 0 0 0 -0.5292 0.0965 1.8293 H 0 0 0 0 0 0 1.6984 1.0108 -6.2517 H 0 0 0 0 0 0 -1.3184 -1.7585 -4.5081 H 0 0 0 0 0 0 -0.7625 -1.2707 -6.0904 H 0 0 0 0 0 0 0.1548 -3.5137 -6.5518 H 0 0 0 0 0 0 -1.5288 -3.6180 -6.1198 H 0 0 0 0 0 0 1.9076 -4.0351 -4.9257 H 0 0 0 0 0 0 1.5528 -4.6323 -3.3478 H 0 0 0 0 0 0 2.1724 -2.2439 -3.1804 H 0 0 0 0 0 0 0.5008 -2.4201 -2.7384 H 0 0 0 0 0 0 -1.2151 -8.0360 -3.1697 H 0 0 0 0 0 0 -0.4390 -8.2327 -0.5343 H 0 0 0 0 0 0 0.3010 -5.6616 0.1298 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 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 43 1 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 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 M END > ZINC02694345 > 48.9972 > 6.36224e-05 > 1 $$$$ ZINC02716629 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.1396 -1.3818 -1.2196 C 0 0 0 0 0 0 -2.1824 -0.2966 -0.7263 C 0 0 0 0 0 0 -0.9376 -0.9102 -0.4296 O 0 0 0 0 0 0 0.1016 -0.1241 0.0288 C 0 0 0 0 0 0 -0.0089 1.2751 0.2378 C 0 0 0 0 0 0 1.0865 2.0237 0.7082 C 0 0 0 0 0 0 2.3102 1.3878 0.9779 C 0 0 0 0 0 0 2.4267 0.0025 0.7732 C 0 0 0 0 0 0 1.3315 -0.7814 0.2959 C 0 0 0 0 0 0 1.5967 -2.1448 0.1416 N 0 0 0 0 0 0 2.8601 -2.4015 0.4859 C 0 0 0 0 0 0 3.8332 -1.0257 1.0325 S 0 0 0 0 0 0 3.2794 -3.7443 0.3828 N 0 0 0 0 0 0 4.4741 -4.2726 0.6846 C 0 0 0 0 0 0 5.4650 -3.6316 1.0281 O 0 0 0 0 0 0 4.5692 -5.7596 0.4877 C 0 0 0 0 0 0 3.4772 -6.6094 0.7922 C 0 0 0 0 0 0 3.5937 -8.0044 0.6231 C 0 0 0 0 0 0 4.8057 -8.5544 0.1640 C 0 0 0 0 0 0 5.8975 -7.7208 -0.1429 C 0 0 0 0 0 0 5.7806 -6.3268 0.0296 C 0 0 0 0 0 0 4.9574 -10.3287 -0.0355 S 0 0 0 0 0 0 3.6099 -10.8916 -0.2077 O 0 0 0 0 0 0 6.0129 -10.5958 -1.0236 O 0 0 0 0 0 0 5.5463 -10.8608 1.5077 N 0 0 2 0 0 0 4.6196 -10.9688 2.6509 C 0 0 0 0 0 0 4.7875 -9.7889 3.6238 C 0 0 0 0 0 0 6.2492 -9.6305 4.0583 C 0 0 0 0 0 0 7.1491 -9.4661 2.8237 C 0 0 2 0 0 0 6.8474 -8.5541 2.3091 H 0 0 0 0 0 0 6.9649 -10.6574 1.8596 C 0 0 0 0 0 0 8.6207 -9.2937 3.2215 C 0 0 0 0 0 0 -3.2829 -2.1491 -0.4587 H 0 0 0 0 0 0 -4.1156 -0.9623 -1.4629 H 0 0 0 0 0 0 -2.7491 -1.8671 -2.1142 H 0 0 0 0 0 0 -2.5962 0.1798 0.1638 H 0 0 0 0 0 0 -2.0602 0.4632 -1.4999 H 0 0 0 0 0 0 -0.9309 1.8011 0.0432 H 0 0 0 0 0 0 0.9839 3.0898 0.8615 H 0 0 0 0 0 0 3.1588 1.9516 1.3394 H 0 0 0 0 0 0 2.5821 -4.3848 0.0431 H 0 0 0 0 0 0 2.5482 -6.2054 1.1690 H 0 0 0 0 0 0 2.7661 -8.6609 0.8514 H 0 0 0 0 0 0 6.8194 -8.1584 -0.4984 H 0 0 0 0 0 0 6.6245 -5.6875 -0.1925 H 0 0 0 0 0 0 3.5893 -11.0325 2.2987 H 0 0 0 0 0 0 4.8205 -11.9073 3.1688 H 0 0 0 0 0 0 4.4424 -8.8664 3.1576 H 0 0 0 0 0 0 4.1549 -9.9413 4.4990 H 0 0 0 0 0 0 6.3477 -8.7673 4.7176 H 0 0 0 0 0 0 6.5589 -10.5034 4.6345 H 0 0 0 0 0 0 7.3374 -11.5731 2.3202 H 0 0 0 0 0 0 7.5564 -10.5140 0.9544 H 0 0 0 0 0 0 8.9961 -10.1703 3.7506 H 0 0 0 0 0 0 9.2491 -9.1416 2.3433 H 0 0 0 0 0 0 8.7539 -8.4293 3.8726 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 36 1 0 0 0 2 37 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 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 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 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 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 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02716629 > 29_R_31_28_32_30 > 4.65562 > 6.42231e-05 > 1 > 25_R_22_31_26 > 29_R_31_28_32_30 $$$$ ZINC02716640 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.7678 7.9815 -1.0855 C 0 0 0 0 0 0 2.0756 7.3532 -0.6040 C 0 0 0 0 0 0 1.8389 5.9747 -0.3637 O 0 0 0 0 0 0 2.8836 5.1845 0.0745 C 0 0 0 0 0 0 4.1915 5.6794 0.3154 C 0 0 0 0 0 0 5.2161 4.8242 0.7629 C 0 0 0 0 0 0 4.9520 3.4609 0.9776 C 0 0 0 0 0 0 3.6590 2.9640 0.7411 C 0 0 0 0 0 0 2.6006 3.8092 0.2861 C 0 0 0 0 0 0 1.3705 3.1741 0.0952 N 0 0 0 0 0 0 1.4803 1.8775 0.3908 C 0 0 0 0 0 0 3.0709 1.3145 0.9313 S 0 0 0 0 0 0 0.3133 1.0986 0.2466 N 0 0 0 0 0 0 0.1441 -0.2081 0.4945 C 0 0 0 0 0 0 1.0383 -0.9891 0.8126 O 0 0 0 0 0 0 -1.2529 -0.7135 0.2651 C 0 0 0 0 0 0 -2.3810 0.0814 0.5863 C 0 0 0 0 0 0 -3.6838 -0.4178 0.3820 C 0 0 0 0 0 0 -3.8626 -1.7158 -0.1335 C 0 0 0 0 0 0 -2.7503 -2.5189 -0.4481 C 0 0 0 0 0 0 -1.4486 -2.0191 -0.2413 C 0 0 0 0 0 0 -5.5187 -2.3542 -0.3806 S 0 0 0 0 0 0 -6.4467 -1.2171 -0.4714 O 0 0 0 0 0 0 -5.4740 -3.3802 -1.4329 O 0 0 0 0 0 0 -5.8330 -3.1570 1.1201 N 0 0 0 0 0 0 -5.2773 -4.5011 1.3550 C 0 0 0 0 0 0 -6.4009 -5.5370 1.5155 C 0 0 0 0 0 0 -6.9928 -5.5969 2.9306 C 0 0 0 0 0 0 -7.6260 -4.2800 3.4015 C 0 0 0 0 0 0 -6.6053 -3.1404 3.5528 C 0 0 0 0 0 0 -6.3414 -2.3568 2.2521 C 0 0 0 0 0 0 0.4222 7.5048 -2.0030 H 0 0 0 0 0 0 -0.0159 7.8708 -0.3358 H 0 0 0 0 0 0 0.8945 9.0453 -1.2858 H 0 0 0 0 0 0 2.4060 7.8499 0.3096 H 0 0 0 0 0 0 2.8462 7.4825 -1.3657 H 0 0 0 0 0 0 4.4355 6.7196 0.1632 H 0 0 0 0 0 0 6.2075 5.2192 0.9412 H 0 0 0 0 0 0 5.7302 2.7939 1.3211 H 0 0 0 0 0 0 -0.4966 1.5983 -0.0794 H 0 0 0 0 0 0 -2.2612 1.0719 1.0020 H 0 0 0 0 0 0 -4.5499 0.1828 0.6212 H 0 0 0 0 0 0 -2.9038 -3.5124 -0.8439 H 0 0 0 0 0 0 -0.5937 -2.6396 -0.4750 H 0 0 0 0 0 0 -4.6720 -4.7869 0.4942 H 0 0 0 0 0 0 -4.5923 -4.4972 2.2027 H 0 0 0 0 0 0 -5.9997 -6.5224 1.2759 H 0 0 0 0 0 0 -7.1862 -5.3524 0.7803 H 0 0 0 0 0 0 -6.2214 -5.9062 3.6370 H 0 0 0 0 0 0 -7.7513 -6.3802 2.9568 H 0 0 0 0 0 0 -8.0930 -4.4588 4.3708 H 0 0 0 0 0 0 -8.4328 -3.9816 2.7303 H 0 0 0 0 0 0 -5.6761 -3.5057 3.9909 H 0 0 0 0 0 0 -7.0000 -2.4300 4.2803 H 0 0 0 0 0 0 -5.6304 -1.5554 2.4546 H 0 0 0 0 0 0 -7.2625 -1.8655 1.9337 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 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02716640 > 10.8871 > 5.99561e-05 > 1 $$$$ ZINC02719756 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 1.4377 8.3534 -2.0141 C 0 0 0 0 0 0 0.1971 7.6278 -1.5362 C 0 0 0 0 0 0 -0.7902 7.2307 -2.4612 C 0 0 0 0 0 0 -1.9489 6.5652 -2.0179 C 0 0 0 0 0 0 -2.1256 6.2912 -0.6430 C 0 0 0 0 0 0 -1.1394 6.6968 0.2840 C 0 0 0 0 0 0 0.0179 7.3623 -0.1632 C 0 0 0 0 0 0 -3.2884 5.5961 -0.1942 N 0 0 0 0 0 0 -4.3792 6.3507 0.1639 C 0 0 0 0 0 0 -4.3941 7.5842 0.1152 O 0 0 0 0 0 0 -5.5133 5.5490 0.6065 C 0 0 0 0 0 0 -5.4959 4.2213 0.6597 C 0 0 0 0 0 0 -4.3599 3.5132 0.2844 N 0 0 0 0 0 0 -3.3091 4.1645 -0.1227 C 0 0 0 0 0 0 -1.7443 3.3746 -0.6473 S 0 0 0 0 0 0 -2.1473 1.6127 -0.4202 C 0 0 0 0 0 0 -1.0237 0.6411 -0.7842 C 0 0 0 0 0 0 -1.2802 -0.5585 -0.8343 O 0 0 0 0 0 0 0.1883 1.1708 -1.0340 N 0 0 0 0 0 0 1.4076 0.5318 -1.3911 C 0 0 0 0 0 0 2.4360 1.3627 -1.9107 C 0 0 0 0 0 0 3.6903 0.8274 -2.2809 C 0 0 0 0 0 0 3.8891 -0.5504 -2.1117 C 0 0 0 0 0 0 2.9021 -1.3653 -1.5999 C 0 0 0 0 0 0 1.6470 -0.8600 -1.2246 C 0 0 0 0 0 0 3.3574 -2.6425 -1.5352 O 0 0 0 0 0 0 4.6702 -2.6089 -2.0326 C 0 0 0 0 0 0 4.9935 -1.2886 -2.3871 O 0 0 0 0 0 0 -6.7758 3.5759 1.1473 C 0 0 0 0 0 0 -7.7915 4.7137 1.4572 C 0 0 0 0 0 0 -6.9967 6.3158 1.1036 S 0 0 0 0 0 0 1.2642 9.4298 -2.0167 H 0 0 0 0 0 0 2.2873 8.1439 -1.3637 H 0 0 0 0 0 0 1.7043 8.0459 -3.0256 H 0 0 0 0 0 0 -0.6668 7.4411 -3.5138 H 0 0 0 0 0 0 -2.7012 6.2703 -2.7353 H 0 0 0 0 0 0 -1.2688 6.5039 1.3393 H 0 0 0 0 0 0 0.7634 7.6744 0.5540 H 0 0 0 0 0 0 -3.0213 1.3694 -1.0254 H 0 0 0 0 0 0 -2.4249 1.4412 0.6201 H 0 0 0 0 0 0 0.2126 2.1793 -1.0070 H 0 0 0 0 0 0 2.2700 2.4229 -2.0357 H 0 0 0 0 0 0 4.4737 1.4540 -2.6803 H 0 0 0 0 0 0 0.9110 -1.5366 -0.8184 H 0 0 0 0 0 0 4.7447 -3.2525 -2.9099 H 0 0 0 0 0 0 5.3608 -2.9626 -1.2661 H 0 0 0 0 0 0 -7.1630 2.9038 0.3809 H 0 0 0 0 0 0 -6.5705 2.9817 2.0383 H 0 0 0 0 0 0 -8.6885 4.6137 0.8454 H 0 0 0 0 0 0 -8.1015 4.6873 2.5022 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 7 2 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 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 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 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02719756 > 52.0509 > 0.000106989 > 1 $$$$ ZINC02721985 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.3769 0.2190 -3.4270 C 0 0 0 0 0 0 -0.9848 0.5671 -2.8195 C 0 0 0 0 0 0 -0.8631 1.7503 -2.0493 O 0 0 0 0 0 0 -1.9506 2.2399 -1.4215 C 0 0 0 0 0 0 -3.0722 1.7312 -1.4573 O 0 0 0 0 0 0 -1.6663 3.4634 -0.6670 C 0 0 0 0 0 0 -2.4661 4.2959 0.0764 C 0 0 0 0 0 0 -1.6416 5.3403 0.6376 C 0 0 0 0 0 0 -1.8209 6.4436 1.5074 C 0 0 0 0 0 0 -0.7470 7.2888 1.8565 C 0 0 0 0 0 0 0.5427 7.0482 1.3475 C 0 0 0 0 0 0 0.7612 5.9534 0.4921 C 0 0 0 0 0 0 -0.3153 5.1152 0.1521 C 0 0 0 0 0 0 -0.3807 3.9792 -0.6318 N 0 0 0 0 0 0 0.3791 3.5343 -1.1244 H 0 0 0 0 0 0 -3.8529 4.0709 0.2807 N 0 0 0 0 0 0 -4.8368 4.9774 0.3533 C 0 0 0 0 0 0 -4.6717 6.1936 0.3970 O 0 0 0 0 0 0 -6.2177 4.3931 0.4486 C 0 0 0 0 0 0 -6.5639 3.2173 -0.2624 C 0 0 0 0 0 0 -7.8714 2.6965 -0.1797 C 0 0 0 0 0 0 -8.8392 3.3573 0.6006 C 0 0 0 0 0 0 -8.5075 4.5257 1.3120 C 0 0 0 0 0 0 -7.2007 5.0469 1.2264 C 0 0 0 0 0 0 -10.5052 2.7037 0.6904 S 0 0 0 0 0 0 -10.4604 1.2725 0.3555 O 0 0 0 0 0 0 -11.1168 3.1602 1.9473 O 0 0 0 0 0 0 -11.3251 3.5129 -0.6080 N 0 0 0 0 0 0 -11.7483 4.9183 -0.4455 C 0 0 0 0 0 0 -10.8091 5.8830 -1.1927 C 0 0 0 0 0 0 -10.6513 5.4794 -2.6633 C 0 0 0 0 0 0 -10.1596 4.0299 -2.7510 C 0 0 0 0 0 0 -11.1047 3.0741 -2.0003 C 0 0 0 0 0 0 0.3121 -0.6893 -4.0263 H 0 0 0 0 0 0 0.7352 1.0202 -4.0737 H 0 0 0 0 0 0 1.1232 0.0529 -2.6498 H 0 0 0 0 0 0 -1.3361 -0.2513 -2.1891 H 0 0 0 0 0 0 -1.7231 0.7133 -3.6095 H 0 0 0 0 0 0 -2.8015 6.6476 1.9085 H 0 0 0 0 0 0 -0.9184 8.1282 2.5164 H 0 0 0 0 0 0 1.3613 7.7011 1.6175 H 0 0 0 0 0 0 1.7505 5.7602 0.1066 H 0 0 0 0 0 0 -4.1631 3.1148 0.1964 H 0 0 0 0 0 0 -5.8390 2.7118 -0.8855 H 0 0 0 0 0 0 -8.1444 1.7998 -0.7175 H 0 0 0 0 0 0 -9.2609 5.0181 1.9099 H 0 0 0 0 0 0 -6.9483 5.9526 1.7612 H 0 0 0 0 0 0 -12.7636 5.0181 -0.8308 H 0 0 0 0 0 0 -11.8003 5.1777 0.6127 H 0 0 0 0 0 0 -9.8313 5.9026 -0.7122 H 0 0 0 0 0 0 -11.1983 6.8997 -1.1265 H 0 0 0 0 0 0 -9.9503 6.1474 -3.1648 H 0 0 0 0 0 0 -11.6068 5.5791 -3.1798 H 0 0 0 0 0 0 -9.1524 3.9598 -2.3409 H 0 0 0 0 0 0 -10.0834 3.7264 -3.7958 H 0 0 0 0 0 0 -10.7138 2.0561 -2.0186 H 0 0 0 0 0 0 -12.0704 3.0359 -2.5056 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 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 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 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 43 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 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC02721985 > 5.99918 > 5.22468e-05 > 1 $$$$ ZINC02726156 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.5078 -4.9412 2.7716 C 0 0 0 0 0 0 6.2238 -5.7886 2.8285 C 0 0 1 0 0 0 6.3811 -6.7200 2.2811 H 0 0 0 0 0 0 5.8330 -6.1075 4.2913 C 0 0 0 0 0 0 4.4933 -5.4482 4.3964 C 0 0 0 0 0 0 3.6681 -5.3691 5.5318 C 0 0 0 0 0 0 2.4221 -4.7185 5.4037 C 0 0 0 0 0 0 2.0254 -4.1738 4.1599 C 0 0 0 0 0 0 2.8718 -4.2651 3.0328 C 0 0 0 0 0 0 4.1202 -4.9026 3.1731 C 0 0 0 0 0 0 5.0676 -5.1000 2.2385 N 0 0 0 0 0 0 4.9173 -4.9143 0.5091 S 0 0 0 0 0 0 3.6369 -5.5405 0.1480 O 0 0 0 0 0 0 6.1838 -5.3860 -0.0714 O 0 0 0 0 0 0 4.7992 -3.1387 0.2908 C 0 0 0 0 0 0 5.9441 -2.3446 0.4900 C 0 0 0 0 0 0 5.8624 -0.9477 0.3286 C 0 0 0 0 0 0 4.6345 -0.3499 -0.0221 C 0 0 0 0 0 0 3.4769 -1.1445 -0.2099 C 0 0 0 0 0 0 3.5732 -2.5471 -0.0697 C 0 0 0 0 0 0 2.1640 -0.5282 -0.5961 C 0 0 0 0 0 0 1.3785 -1.1420 -1.3137 O 0 0 0 0 0 0 1.9160 0.6609 -0.0213 N 0 0 0 0 0 0 0.7933 1.5210 -0.1747 C 0 0 0 0 0 0 -0.1050 1.4446 -1.2624 C 0 0 0 0 0 0 -1.1823 2.3431 -1.3570 C 0 0 0 0 0 0 -1.3814 3.3407 -0.3719 C 0 0 0 0 0 0 -0.4820 3.4313 0.7146 C 0 0 0 0 0 0 0.6020 2.5213 0.8011 C 0 0 0 0 0 0 -0.7215 4.4251 1.6420 O 0 0 0 0 0 0 0.1300 4.5226 2.7729 C 0 0 0 0 0 0 -2.4168 4.2517 -0.4064 O 0 0 0 0 0 0 -3.3548 4.1708 -1.4687 C 0 0 0 0 0 0 7.3663 -3.9741 3.2549 H 0 0 0 0 0 0 8.3302 -5.4491 3.2758 H 0 0 0 0 0 0 7.8300 -4.7605 1.7472 H 0 0 0 0 0 0 6.5261 -5.6946 5.0249 H 0 0 0 0 0 0 5.7361 -7.1808 4.4584 H 0 0 0 0 0 0 3.9740 -5.8005 6.4737 H 0 0 0 0 0 0 1.7627 -4.6465 6.2568 H 0 0 0 0 0 0 1.0629 -3.6923 4.0669 H 0 0 0 0 0 0 2.5485 -3.8657 2.0851 H 0 0 0 0 0 0 6.8781 -2.8170 0.7549 H 0 0 0 0 0 0 6.7440 -0.3377 0.4661 H 0 0 0 0 0 0 4.5973 0.7213 -0.1630 H 0 0 0 0 0 0 2.7075 -3.1743 -0.2346 H 0 0 0 0 0 0 2.6141 0.9542 0.6414 H 0 0 0 0 0 0 0.0127 0.7085 -2.0439 H 0 0 0 0 0 0 -1.8435 2.2447 -2.2035 H 0 0 0 0 0 0 1.2975 2.5771 1.6230 H 0 0 0 0 0 0 0.1078 3.6095 3.3693 H 0 0 0 0 0 0 1.1576 4.7420 2.4804 H 0 0 0 0 0 0 -0.2120 5.3389 3.4090 H 0 0 0 0 0 0 -4.1103 4.9457 -1.3396 H 0 0 0 0 0 0 -2.8773 4.3348 -2.4356 H 0 0 0 0 0 0 -3.8683 3.2084 -1.4755 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 11 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02726156 > 2_S_11_4_1_3 > 28.316 > 0.000108247 > 1 > 2_S_11_4_1_3 $$$$ ZINC02729280 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.8621 -0.1399 -4.3154 C 0 0 0 0 0 0 1.1702 0.6266 -3.0990 N 0 0 0 0 0 0 2.4117 0.8826 -2.6855 C 0 0 0 0 0 0 3.4602 0.5419 -3.2307 O 0 0 0 0 0 0 2.3566 1.7199 -1.4294 C 0 0 2 0 0 0 2.8533 1.1876 -0.6165 H 0 0 0 0 0 0 0.9043 1.7563 -1.2574 N 0 0 0 0 0 0 0.2251 1.1623 -2.2829 C 0 0 0 0 0 0 -1.4340 1.1249 -2.5149 S 0 0 0 0 0 0 0.3372 2.0976 0.0588 C 0 0 0 0 0 0 -0.3187 0.9332 0.7877 C 0 0 0 0 0 0 0.3964 -0.2612 1.0051 C 0 0 0 0 0 0 -0.2106 -1.3439 1.6682 C 0 0 0 0 0 0 -1.5489 -1.2581 2.1268 C 0 0 0 0 0 0 -2.2495 -0.0444 1.9199 C 0 0 0 0 0 0 -1.6415 1.0396 1.2588 C 0 0 0 0 0 0 -2.1932 -2.3435 2.8105 N 0 0 0 0 0 0 -3.3778 -2.1340 3.6403 C 0 0 0 0 0 0 -3.6000 -3.4454 4.4000 C 0 0 0 0 0 0 -2.8150 -4.4902 3.6113 C 0 0 0 0 0 0 -1.8926 -3.6572 2.7383 C 0 0 0 0 0 0 -1.0106 -4.1875 2.0650 O 0 0 0 0 0 0 2.9622 3.1216 -1.7051 C 0 0 0 0 0 0 3.2309 3.9332 -0.4397 C 0 0 0 0 0 0 3.6315 3.3558 0.5670 O 0 0 0 0 0 0 2.9845 5.2528 -0.5192 N 0 0 0 0 0 0 3.1128 6.2550 0.4816 C 0 0 0 0 0 0 3.8886 6.1047 1.6557 C 0 0 0 0 0 0 3.9770 7.1520 2.5931 C 0 0 0 0 0 0 3.2975 8.3745 2.3726 C 0 0 0 0 0 0 2.5372 8.5226 1.1973 C 0 0 0 0 0 0 2.4468 7.4777 0.2585 C 0 0 0 0 0 0 3.3288 9.4481 3.2347 O 0 0 0 0 0 0 4.0767 9.3206 4.4352 C 0 0 0 0 0 0 0.2371 -1.0026 -4.0791 H 0 0 0 0 0 0 0.3302 0.4800 -5.0383 H 0 0 0 0 0 0 1.7590 -0.5184 -4.8085 H 0 0 0 0 0 0 -0.3831 2.9070 -0.0704 H 0 0 0 0 0 0 1.1091 2.4903 0.7198 H 0 0 0 0 0 0 1.4186 -0.3561 0.6704 H 0 0 0 0 0 0 0.3799 -2.2345 1.8229 H 0 0 0 0 0 0 -3.2702 0.0747 2.2499 H 0 0 0 0 0 0 -2.2048 1.9478 1.1007 H 0 0 0 0 0 0 -3.2451 -1.2945 4.3244 H 0 0 0 0 0 0 -4.2323 -1.9210 2.9960 H 0 0 0 0 0 0 -3.1971 -3.3667 5.4109 H 0 0 0 0 0 0 -4.6580 -3.6965 4.4830 H 0 0 0 0 0 0 -2.2485 -5.1622 4.2562 H 0 0 0 0 0 0 -3.4668 -5.0844 2.9706 H 0 0 0 0 0 0 3.9308 3.0091 -2.1957 H 0 0 0 0 0 0 2.3331 3.6821 -2.3979 H 0 0 0 0 0 0 2.6135 5.5739 -1.3986 H 0 0 0 0 0 0 4.4348 5.1965 1.8606 H 0 0 0 0 0 0 4.5780 6.9895 3.4743 H 0 0 0 0 0 0 2.0172 9.4521 1.0171 H 0 0 0 0 0 0 1.8528 7.6287 -0.6307 H 0 0 0 0 0 0 3.9958 10.2436 5.0092 H 0 0 0 0 0 0 3.6955 8.5105 5.0585 H 0 0 0 0 0 0 5.1347 9.1523 4.2296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 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 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 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 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 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 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02729280 > 5_R_7_3_23_6 > 28.2469 > 6.45127e-05 > 1 > 5_R_7_3_23_6 $$$$ ZINC02761150 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 5.5447 4.0859 0.1666 C 0 0 0 0 0 0 5.9318 2.5917 0.3873 C 0 0 2 0 0 0 6.2009 2.4555 1.9145 C 0 0 0 0 0 0 7.1024 1.2878 2.3344 C 0 0 0 0 0 0 8.4458 1.2587 1.5734 C 0 0 2 0 0 0 8.9160 2.2267 1.7575 H 0 0 0 0 0 0 8.2063 1.2261 0.0391 C 0 0 2 0 0 0 9.1462 1.5240 -0.4308 H 0 0 0 0 0 0 7.2130 2.3290 -0.4519 C 0 0 1 0 0 0 7.8143 3.2399 -0.4493 H 0 0 0 0 0 0 6.6832 2.1245 -1.8758 C 0 0 0 0 0 0 5.3095 1.4537 -1.7263 C 0 0 0 0 0 0 4.8417 1.6403 -0.2492 C 0 0 2 0 0 0 3.3714 2.1294 -0.1141 C 0 0 0 0 0 0 2.6892 2.4026 -1.1042 O 0 0 0 0 0 0 2.7748 2.2110 1.2967 C 0 0 0 0 0 0 1.3667 2.3934 1.2318 O 0 0 0 0 0 0 0.6930 2.5921 2.3641 C 0 0 0 0 0 0 1.2017 2.6502 3.4847 O 0 0 0 0 0 0 -0.8086 2.7642 2.1178 C 0 0 0 0 0 0 -1.6253 2.7603 3.3724 C 0 0 0 0 0 0 -2.0065 3.8362 4.1340 C 0 0 0 0 0 0 -2.7889 3.4694 5.2678 C 0 0 0 0 0 0 -2.9957 2.1178 5.3534 C 0 0 0 0 0 0 -2.2291 1.2664 4.0420 S 0 0 0 0 0 0 4.8966 0.3541 0.3366 O 0 0 0 0 0 0 7.9982 -0.2356 -0.4212 C 0 0 0 0 0 0 9.2673 -1.0814 -0.1813 C 0 0 0 0 0 0 10.1769 -0.4877 0.8908 C 0 0 0 0 0 0 11.5180 -0.4844 0.7451 C 0 0 0 0 0 0 12.4029 0.1334 1.7423 C 0 0 0 0 0 0 13.6239 0.1131 1.6098 O 0 0 0 0 0 0 11.7760 0.7816 2.8997 C 0 0 0 0 0 0 10.4393 0.7830 3.0468 C 0 0 0 0 0 0 9.4404 0.1431 2.0843 C 0 0 1 0 0 0 8.7542 -1.0094 2.8571 C 0 0 0 0 0 0 4.7208 4.4002 0.8067 H 0 0 0 0 0 0 6.3740 4.7560 0.3966 H 0 0 0 0 0 0 5.2471 4.2928 -0.8619 H 0 0 0 0 0 0 5.2661 2.3961 2.4685 H 0 0 0 0 0 0 6.6894 3.3626 2.2729 H 0 0 0 0 0 0 6.5642 0.3515 2.2030 H 0 0 0 0 0 0 7.2911 1.3749 3.4046 H 0 0 0 0 0 0 7.3645 1.5745 -2.5241 H 0 0 0 0 0 0 6.5504 3.0970 -2.3511 H 0 0 0 0 0 0 5.3899 0.3989 -1.9915 H 0 0 0 0 0 0 4.6294 1.8869 -2.4604 H 0 0 0 0 0 0 3.2262 3.0487 1.8273 H 0 0 0 0 0 0 3.0068 1.3007 1.8505 H 0 0 0 0 0 0 -0.9623 3.6982 1.5781 H 0 0 0 0 0 0 -1.1438 1.9637 1.4585 H 0 0 0 0 0 0 -1.7498 4.8642 3.9225 H 0 0 0 0 0 0 -3.1643 4.1999 5.9700 H 0 0 0 0 0 0 -3.5445 1.5681 6.1044 H 0 0 0 0 0 0 4.3880 -0.2321 -0.2040 H 0 0 0 0 0 0 7.1728 -0.6807 0.1298 H 0 0 0 0 0 0 7.7291 -0.3122 -1.4723 H 0 0 0 0 0 0 8.9873 -2.0965 0.1021 H 0 0 0 0 0 0 9.8286 -1.1683 -1.1125 H 0 0 0 0 0 0 11.9839 -0.9268 -0.1221 H 0 0 0 0 0 0 12.4194 1.2548 3.6260 H 0 0 0 0 0 0 10.0150 1.2715 3.9119 H 0 0 0 0 0 0 9.4756 -1.7838 3.1213 H 0 0 0 0 0 0 8.3044 -0.6729 3.7912 H 0 0 0 0 0 0 7.9720 -1.4923 2.2718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 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 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 35 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 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 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 48 1 0 0 0 16 49 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 50 1 0 0 0 20 51 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 35 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 61 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 35 36 1 0 0 0 36 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC02761150 > 2_S_13_9_3_1 > 5_R_35_7_4_6 > 7_R_9_5_27_8 > 9_R_2_7_11_10 > 13_R_26_14_2_12 > 35_S_29_5_34_36 > 57.9038 > 9.9342e-05 > 1 > 2_S_13_9_3_1 > 5_R_35_7_4_6 > 7_R_9_5_27_8 > 9_R_2_7_11_10 > 13_R_26_14_2_12 > 35_S_29_5_34_36 $$$$ ZINC02789998 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 3.3220 8.5602 -1.7740 C 0 0 0 0 0 0 3.9713 7.6232 -0.7938 C 0 0 0 0 0 0 3.4378 6.5398 -0.0110 C 0 0 0 0 0 0 4.5492 6.1216 0.6888 C 0 0 0 0 0 0 5.6382 6.8526 0.3585 O 0 0 0 0 0 0 5.2614 7.8039 -0.5822 N 0 0 0 0 0 0 4.8131 5.0621 1.7070 C 0 0 0 0 0 0 2.0105 5.9773 0.0738 C 0 0 0 0 0 0 1.0712 6.5283 -1.0334 C 0 0 0 0 0 0 -0.3470 5.9398 -0.9050 C 0 0 2 0 0 0 -0.9796 6.3490 -1.6937 H 0 0 0 0 0 0 -0.9394 6.3147 0.4664 C 0 0 0 0 0 0 -0.0312 5.7468 1.5727 C 0 0 2 0 0 0 -0.4447 6.0118 2.5466 H 0 0 0 0 0 0 1.3849 6.3449 1.4436 C 0 0 0 0 0 0 0.0346 4.2110 1.4475 C 0 0 0 0 0 0 0.6087 3.8031 0.0618 C 0 0 0 0 0 0 -0.2912 4.4086 -1.0471 C 0 0 0 0 0 0 2.0234 4.4287 -0.0724 C 0 0 0 0 0 0 0.7390 2.2579 -0.0739 C 0 0 0 0 0 0 -0.5732 1.4706 0.0061 C 0 0 0 0 0 0 -1.2803 1.3387 -0.9908 O 0 0 0 0 0 0 -0.8943 0.9415 1.1957 N 0 0 0 0 0 0 -1.9582 0.0104 1.3187 N 0 0 0 0 0 0 -1.5864 -1.2896 1.3850 C 0 0 0 0 0 0 -0.4067 -1.6549 1.4263 O 0 0 0 0 0 0 -2.7120 -2.2844 1.4290 C 0 0 0 0 0 0 -2.4647 -3.6740 1.4406 C 0 0 0 0 0 0 -3.5422 -4.5800 1.4810 C 0 0 0 0 0 0 -4.8650 -4.0979 1.5104 C 0 0 0 0 0 0 -5.1136 -2.7114 1.5000 C 0 0 0 0 0 0 -4.0424 -1.7958 1.4591 C 0 0 0 0 0 0 -4.3202 -0.4199 1.4566 N 0 0 0 0 0 0 -3.3140 0.3961 1.3904 C 0 0 0 0 0 0 -3.6681 2.1788 1.4525 S 0 0 0 0 0 0 2.5634 9.1731 -1.2893 H 0 0 0 0 0 0 4.0494 9.2458 -2.2104 H 0 0 0 0 0 0 2.8648 8.0204 -2.6013 H 0 0 0 0 0 0 4.9743 4.0985 1.2247 H 0 0 0 0 0 0 5.7088 5.2971 2.2822 H 0 0 0 0 0 0 3.9894 4.9643 2.4107 H 0 0 0 0 0 0 0.9866 7.6110 -0.9634 H 0 0 0 0 0 0 1.4690 6.2948 -2.0215 H 0 0 0 0 0 0 -1.9518 5.9194 0.5636 H 0 0 0 0 0 0 -1.0225 7.3983 0.5616 H 0 0 0 0 0 0 2.0010 5.9838 2.2652 H 0 0 0 0 0 0 1.3425 7.4292 1.5570 H 0 0 0 0 0 0 -0.9671 3.8038 1.5877 H 0 0 0 0 0 0 0.6480 3.8007 2.2507 H 0 0 0 0 0 0 0.0860 4.1368 -2.0343 H 0 0 0 0 0 0 -1.3052 4.0102 -0.9922 H 0 0 0 0 0 0 2.6626 3.9774 0.6820 H 0 0 0 0 0 0 2.4612 4.1589 -1.0351 H 0 0 0 0 0 0 1.4265 1.8717 0.6794 H 0 0 0 0 0 0 1.1951 2.0166 -1.0350 H 0 0 0 0 0 0 -0.2679 0.8885 1.9831 H 0 0 0 0 0 0 -1.4493 -4.0444 1.4158 H 0 0 0 0 0 0 -3.3535 -5.6440 1.4878 H 0 0 0 0 0 0 -5.6920 -4.7924 1.5401 H 0 0 0 0 0 0 -6.1323 -2.3515 1.5227 H 0 0 0 0 0 0 -4.9973 2.0563 1.4886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 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 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 15 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 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 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 34 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 M END > ZINC02789998 > 10_R_9_18_12_11 > 13_S_15_16_12_14 > 3.26521 > 0.000141036 > 1 > 10_R_9_18_12_11 > 13_S_15_16_12_14 $$$$ ZINC02801588 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 3.1190 -1.2119 5.5813 C 0 0 0 0 0 0 2.5607 -0.3144 6.6556 C 0 0 0 0 0 0 2.9859 -0.3369 8.0555 C 0 0 0 0 0 0 3.9869 -1.0293 8.7914 C 0 0 0 0 0 0 4.0685 -0.8755 10.1259 N 0 0 0 0 0 0 3.2392 -0.0554 10.7715 C 0 0 0 0 0 0 2.2833 0.6856 10.2121 N 0 0 0 0 0 0 2.1870 0.5189 8.8664 C 0 0 0 0 0 0 1.0125 1.3953 7.9249 S 0 0 0 0 0 0 1.5571 0.6257 6.4537 C 0 0 0 0 0 0 0.8852 1.0436 5.2079 C 0 0 0 0 0 0 -0.2757 1.6827 5.3101 N 0 0 0 0 0 0 -0.9011 2.0663 4.1840 C 0 0 0 0 0 0 -0.3648 1.7954 2.9029 C 0 0 0 0 0 0 0.8867 1.1434 2.9233 C 0 0 0 0 0 0 1.4869 0.7696 4.0532 N 0 0 0 0 0 0 1.6112 0.8442 1.8409 N 0 0 0 0 0 0 -1.0742 2.2282 1.6592 C 0 0 0 0 0 0 -1.6820 3.2918 1.5547 O 0 0 0 0 0 0 -1.0931 1.2658 0.4755 C 0 0 0 0 0 0 -2.2265 2.7744 4.4165 C 0 0 0 0 0 0 3.4042 0.0496 12.2454 C 0 0 0 0 0 0 4.4288 -0.6651 12.9160 C 0 0 0 0 0 0 4.5861 -0.5668 14.3129 C 0 0 0 0 0 0 3.7204 0.2488 15.0640 C 0 0 0 0 0 0 2.6978 0.9656 14.4163 C 0 0 0 0 0 0 2.5417 0.8666 13.0193 C 0 0 0 0 0 0 4.9268 -1.8168 8.2279 N 0 0 0 0 0 0 5.4223 -3.0133 8.9083 C 0 0 0 0 0 0 6.0821 -3.9916 7.9203 C 0 0 0 0 0 0 7.1139 -3.3271 7.1993 O 0 0 0 0 0 0 6.5998 -2.2410 6.4373 C 0 0 0 0 0 0 5.9428 -1.2069 7.3712 C 0 0 0 0 0 0 3.8832 -0.7042 4.9927 H 0 0 0 0 0 0 3.5528 -2.1216 5.9924 H 0 0 0 0 0 0 2.3425 -1.5463 4.8930 H 0 0 0 0 0 0 1.4852 1.3766 0.9961 H 0 0 0 0 0 0 2.5555 0.5461 2.0302 H 0 0 0 0 0 0 -2.0594 1.3146 -0.0264 H 0 0 0 0 0 0 -0.9308 0.2391 0.8034 H 0 0 0 0 0 0 -0.3212 1.5341 -0.2446 H 0 0 0 0 0 0 -3.0229 2.3121 3.8336 H 0 0 0 0 0 0 -2.5183 2.7345 5.4666 H 0 0 0 0 0 0 -2.1501 3.8240 4.1323 H 0 0 0 0 0 0 5.1063 -1.2964 12.3597 H 0 0 0 0 0 0 5.3731 -1.1184 14.8066 H 0 0 0 0 0 0 3.8406 0.3247 16.1352 H 0 0 0 0 0 0 2.0309 1.5933 14.9896 H 0 0 0 0 0 0 1.7490 1.4263 12.5445 H 0 0 0 0 0 0 6.1416 -2.7138 9.6721 H 0 0 0 0 0 0 4.6009 -3.5090 9.4280 H 0 0 0 0 0 0 5.3435 -4.4010 7.2290 H 0 0 0 0 0 0 6.5128 -4.8351 8.4602 H 0 0 0 0 0 0 5.8888 -2.6086 5.6963 H 0 0 0 0 0 0 7.4178 -1.7782 5.8849 H 0 0 0 0 0 0 5.5156 -0.3926 6.7854 H 0 0 0 0 0 0 6.7044 -0.7577 8.0103 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 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 21 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 37 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 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC02801588 > -97.4868 > 5.60741e-05 > 1 $$$$ ZINC02812855 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.3165 -10.9553 0.5262 C 0 0 0 0 0 0 0.3317 -10.8753 -0.8407 C 0 0 0 0 0 0 -0.2412 -11.5594 -1.9344 C 0 0 0 0 0 0 0.3639 -11.4909 -3.2054 C 0 0 0 0 0 0 1.5421 -10.7378 -3.3768 C 0 0 0 0 0 0 2.1228 -10.0575 -2.2874 C 0 0 0 0 0 0 1.5152 -10.1270 -1.0179 C 0 0 0 0 0 0 2.2878 -10.6212 -5.0056 S 0 0 0 0 0 0 2.0292 -11.8702 -5.7384 O 0 0 0 0 0 0 3.6489 -10.0738 -4.8856 O 0 0 0 0 0 0 1.3050 -9.4265 -5.6939 O 0 0 0 0 0 0 1.2134 -8.2255 -5.0437 C 0 0 0 0 0 0 2.2559 -7.2804 -5.1264 C 0 0 0 0 0 0 2.1527 -6.0506 -4.4477 C 0 0 0 0 0 0 1.0021 -5.7480 -3.6828 C 0 0 0 0 0 0 -0.0527 -6.6889 -3.6253 C 0 0 0 0 0 0 0.0523 -7.9173 -4.3062 C 0 0 0 0 0 0 0.8965 -4.4439 -2.9526 C 0 0 0 0 0 0 0.0398 -4.3555 -1.8349 N 0 0 0 0 0 0 -0.4679 -5.1720 -1.5455 H 0 0 0 0 0 0 -0.1494 -3.2568 -1.0850 C 0 0 0 0 0 0 -0.9107 -3.2551 -0.1199 O 0 0 0 0 0 0 0.6391 -2.0797 -1.5281 C 0 0 0 0 0 0 0.6922 -0.7572 -0.9855 C 0 0 0 0 0 0 1.5644 0.0403 -1.6832 C 0 0 0 0 0 0 2.3248 -0.8136 -3.0021 S 0 0 0 0 0 0 1.4512 -2.2700 -2.6141 C 0 0 0 0 0 0 1.6144 -3.4246 -3.3503 N 0 0 0 0 0 0 1.8647 1.4710 -1.3805 C 0 0 0 0 0 0 1.3561 1.8929 0.0154 C 0 0 2 0 0 0 2.0408 1.4720 0.7537 H 0 0 0 0 0 0 -0.0395 1.2949 0.3043 C 0 0 0 0 0 0 -0.0640 -0.2449 0.2097 C 0 0 0 0 0 0 1.3632 3.4193 0.1825 C 0 0 0 0 0 0 0.0756 -11.8097 1.0786 H 0 0 0 0 0 0 -0.1201 -10.0530 1.1060 H 0 0 0 0 0 0 -1.3975 -11.0698 0.4399 H 0 0 0 0 0 0 -1.1427 -12.1414 -1.8026 H 0 0 0 0 0 0 -0.0650 -12.0114 -4.0504 H 0 0 0 0 0 0 3.0274 -9.4838 -2.4342 H 0 0 0 0 0 0 1.9631 -9.6071 -0.1825 H 0 0 0 0 0 0 3.1440 -7.5013 -5.7027 H 0 0 0 0 0 0 2.9674 -5.3425 -4.5151 H 0 0 0 0 0 0 -0.9568 -6.4795 -3.0732 H 0 0 0 0 0 0 -0.7598 -8.6289 -4.2569 H 0 0 0 0 0 0 2.9372 1.6528 -1.4594 H 0 0 0 0 0 0 1.3927 2.0881 -2.1460 H 0 0 0 0 0 0 -0.7445 1.6981 -0.4241 H 0 0 0 0 0 0 -0.4019 1.6072 1.2842 H 0 0 0 0 0 0 0.3733 -0.6662 1.1154 H 0 0 0 0 0 0 -1.0990 -0.5876 0.1885 H 0 0 0 0 0 0 1.0575 3.7066 1.1890 H 0 0 0 0 0 0 2.3600 3.8277 0.0134 H 0 0 0 0 0 0 0.6830 3.9002 -0.5214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 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 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 28 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 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 33 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 34 1 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC02812855 > 30_S_29_32_34_31 > 20.309 > 7.51621e-05 > 1 > 30_S_29_32_34_31 $$$$ ZINC02812855 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.5623 -11.1902 0.3854 C 0 0 0 0 0 0 0.1684 -11.0584 -0.9349 C 0 0 0 0 0 0 -0.3038 -11.7411 -2.0766 C 0 0 0 0 0 0 0.3749 -11.6152 -3.3052 C 0 0 0 0 0 0 1.5269 -10.8080 -3.3859 C 0 0 0 0 0 0 2.0089 -10.1313 -2.2473 C 0 0 0 0 0 0 1.3263 -10.2561 -1.0211 C 0 0 0 0 0 0 2.3651 -10.6176 -4.9616 S 0 0 0 0 0 0 2.1520 -11.8311 -5.7657 O 0 0 0 0 0 0 3.7178 -10.0798 -4.7408 O 0 0 0 0 0 0 1.4238 -9.3915 -5.6521 O 0 0 0 0 0 0 1.3220 -8.2090 -4.9702 C 0 0 0 0 0 0 2.3775 -7.2737 -4.9935 C 0 0 0 0 0 0 2.2690 -6.0642 -4.2797 C 0 0 0 0 0 0 1.0969 -5.7763 -3.5466 C 0 0 0 0 0 0 0.0342 -6.7057 -3.5384 C 0 0 0 0 0 0 0.1437 -7.9134 -4.2541 C 0 0 0 0 0 0 0.9827 -4.4987 -2.7870 C 0 0 0 0 0 0 0.3618 -4.4902 -1.6364 N 0 0 0 0 0 0 1.9455 -3.3425 -4.2524 H 0 0 0 0 0 0 0.2218 -3.3039 -0.8935 C 0 0 0 0 0 0 -0.3435 -3.2792 0.1986 O 0 0 0 0 0 0 0.7896 -2.0363 -1.4761 C 0 0 0 0 0 0 0.7929 -0.6977 -0.9637 C 0 0 0 0 0 0 1.4359 0.1735 -1.8135 C 0 0 0 0 0 0 2.0425 -0.6190 -3.2489 S 0 0 0 0 0 0 1.4139 -2.1339 -2.6818 C 0 0 0 0 0 0 1.5141 -3.3401 -3.3404 N 0 0 0 0 0 0 1.6261 1.6355 -1.5754 C 0 0 0 0 0 0 1.3385 2.0324 -0.1115 C 0 0 2 0 0 0 2.1855 1.6999 0.4912 H 0 0 0 0 0 0 0.0883 1.3012 0.4262 C 0 0 0 0 0 0 0.2088 -0.2346 0.3438 C 0 0 0 0 0 0 1.2157 3.5547 0.0481 C 0 0 0 0 0 0 -0.1215 -11.9895 0.9815 H 0 0 0 0 0 0 -0.5024 -10.2628 0.9561 H 0 0 0 0 0 0 -1.6168 -11.4196 0.2292 H 0 0 0 0 0 0 -1.1868 -12.3617 -2.0152 H 0 0 0 0 0 0 0.0207 -12.1308 -4.1868 H 0 0 0 0 0 0 2.8915 -9.5119 -2.3249 H 0 0 0 0 0 0 1.6934 -9.7314 -0.1501 H 0 0 0 0 0 0 3.2818 -7.4930 -5.5442 H 0 0 0 0 0 0 3.0979 -5.3717 -4.2842 H 0 0 0 0 0 0 -0.8668 -6.4932 -2.9801 H 0 0 0 0 0 0 -0.6746 -8.6189 -4.2389 H 0 0 0 0 0 0 2.6393 1.9312 -1.8505 H 0 0 0 0 0 0 0.9567 2.1807 -2.2419 H 0 0 0 0 0 0 -0.7743 1.6137 -0.1643 H 0 0 0 0 0 0 -0.1238 1.5969 1.4542 H 0 0 0 0 0 0 0.8387 -0.5879 1.1609 H 0 0 0 0 0 0 -0.7741 -0.6774 0.5072 H 0 0 0 0 0 0 1.0685 3.8303 1.0928 H 0 0 0 0 0 0 2.1172 4.0599 -0.2999 H 0 0 0 0 0 0 0.3729 3.9486 -0.5210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 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 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 27 2 0 0 0 24 33 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 34 1 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC02812855 > 30_S_29_32_34_31 > 18.5596 > 0.000105453 > 1 > 30_S_29_32_34_31 $$$$ ZINC02874572 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.8541 6.4353 4.5474 C 0 0 0 0 0 0 3.5181 6.0428 3.3546 O 0 0 0 0 0 0 2.7578 5.8161 2.2254 C 0 0 0 0 0 0 1.3419 5.8539 2.2085 C 0 0 0 0 0 0 0.6279 5.6227 1.0092 C 0 0 0 0 0 0 1.3183 5.3211 -0.1837 C 0 0 0 0 0 0 2.7319 5.2766 -0.1645 C 0 0 0 0 0 0 3.4410 5.5251 1.0251 C 0 0 0 0 0 0 5.1671 5.4640 0.9951 Cl 0 0 0 0 0 0 0.5545 5.0837 -1.3099 O 0 0 0 0 0 0 1.2234 4.9343 -2.5544 C 0 0 0 0 0 0 -0.7868 5.6516 0.9158 N 0 0 0 0 0 0 -1.6753 6.3283 1.6643 C 0 0 0 0 0 0 -1.3859 6.9426 2.6904 O 0 0 0 0 0 0 -3.1394 6.3075 1.1719 C 0 0 2 0 0 0 -3.2257 5.4369 0.5199 H 0 0 0 0 0 0 -3.4907 7.5448 0.2808 C 0 0 1 0 0 0 -4.3638 7.2607 -0.3076 H 0 0 0 0 0 0 -3.9632 8.6389 1.1174 N 0 0 0 0 0 0 -4.6231 8.5047 2.2642 C 0 0 0 0 0 0 -5.0888 9.6390 2.7569 N 0 0 0 0 0 0 -4.6614 10.4975 1.7798 C 0 0 0 0 0 0 -4.0282 9.9407 0.7458 N 0 0 0 0 0 0 -4.8109 7.2323 2.7844 N 0 0 0 0 0 0 -4.1699 6.0932 2.2994 C 0 0 0 0 0 0 -4.4595 4.8735 2.7839 C 0 0 0 0 0 0 -2.4013 7.9105 -0.7392 C 0 0 0 0 0 0 -1.3517 8.8008 -0.4177 C 0 0 0 0 0 0 -0.3115 9.0435 -1.3345 C 0 0 0 0 0 0 -0.2997 8.3983 -2.5934 C 0 0 0 0 0 0 -1.3600 7.5235 -2.9197 C 0 0 0 0 0 0 -2.4005 7.2816 -2.0022 C 0 0 0 0 0 0 0.8052 8.6035 -3.5729 C 0 0 0 0 0 0 0.8938 7.9850 -4.6356 O 0 0 0 0 0 0 1.7045 9.5190 -3.1712 O 0 0 0 0 0 0 2.8127 9.8145 -4.0022 C 0 0 0 0 0 0 3.5944 6.6278 5.3238 H 0 0 0 0 0 0 2.2815 7.3529 4.4040 H 0 0 0 0 0 0 2.1921 5.6489 4.9123 H 0 0 0 0 0 0 0.7958 6.0560 3.1151 H 0 0 0 0 0 0 3.3029 5.0509 -1.0509 H 0 0 0 0 0 0 1.8517 5.7972 -2.7789 H 0 0 0 0 0 0 1.8328 4.0299 -2.5720 H 0 0 0 0 0 0 0.4854 4.8518 -3.3524 H 0 0 0 0 0 0 -1.1356 5.2812 0.0441 H 0 0 0 0 0 0 -4.8564 11.5597 1.8140 H 0 0 0 0 0 0 -5.3883 7.1809 3.6099 H 0 0 0 0 0 0 -3.9656 3.9887 2.4077 H 0 0 0 0 0 0 -5.1874 4.7320 3.5701 H 0 0 0 0 0 0 -1.3266 9.2830 0.5499 H 0 0 0 0 0 0 0.4826 9.7179 -1.0482 H 0 0 0 0 0 0 -1.3721 7.0225 -3.8777 H 0 0 0 0 0 0 -3.1898 6.5942 -2.2701 H 0 0 0 0 0 0 3.4375 10.5737 -3.5323 H 0 0 0 0 0 0 3.4222 8.9251 -4.1677 H 0 0 0 0 0 0 2.4821 10.1951 -4.9696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 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 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M END > ZINC02874572 > 15_R_13_25_17_16 > 17_R_19_27_15_18 > 27.1756 > 4.28864e-05 > 1 > 15_R_13_25_17_16 > 17_R_19_27_15_18 $$$$ ZINC02956125 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 2.4878 -7.3216 1.6992 C 0 0 0 0 0 0 2.1801 -7.0668 0.2180 C 0 0 0 0 0 0 1.0195 -6.1911 0.0419 N 0 0 0 0 0 0 -0.2285 -6.9378 -0.1310 C 0 0 0 0 0 0 -0.5611 -7.1661 -1.6112 C 0 0 0 0 0 0 1.0924 -4.8281 0.0356 C 0 0 0 0 0 0 2.2982 -4.1573 0.3626 C 0 0 0 0 0 0 2.3764 -2.7515 0.3574 C 0 0 0 0 0 0 1.2435 -1.9902 0.0221 C 0 0 0 0 0 0 1.2516 -0.5350 0.0017 C 0 0 0 0 0 0 0.1577 0.1979 -0.3017 C 0 0 0 0 0 0 -1.1002 -0.5189 -0.6920 C 0 0 0 0 0 0 -2.1210 0.0668 -1.0477 O 0 0 0 0 0 0 -1.0777 -1.8924 -0.6446 O 0 0 0 0 0 0 0.0370 -2.6263 -0.3068 C 0 0 0 0 0 0 -0.0341 -4.0334 -0.2984 C 0 0 0 0 0 0 0.2609 1.6641 -0.3431 C 0 0 0 0 0 0 1.4183 2.2833 -0.6247 N 0 0 0 0 0 0 1.3026 3.6647 -0.5602 N 0 0 0 0 0 0 0.0731 4.0465 -0.2050 C 0 0 0 0 0 0 -1.0631 2.7455 0.0979 S 0 0 0 0 0 0 -0.3080 5.3679 -0.0643 N 0 0 0 0 0 0 0.4268 6.6034 -0.2279 C 0 0 0 0 0 0 -0.4564 7.8129 -0.0159 C 0 0 0 0 0 0 -1.4589 8.1272 -0.9698 C 0 0 0 0 0 0 -2.3047 9.2452 -0.7860 C 0 0 0 0 0 0 -2.1181 10.0231 0.3676 C 0 0 0 0 0 0 -1.1466 9.7173 1.2984 C 0 0 0 0 0 0 -0.2939 8.6133 1.1397 C 0 0 0 0 0 0 -1.1844 10.6219 2.3090 O 0 0 0 0 0 0 -2.2158 11.5183 1.9831 C 0 0 0 0 0 0 -2.7958 11.1297 0.7642 O 0 0 0 0 0 0 3.3541 -7.9743 1.8067 H 0 0 0 0 0 0 2.7020 -6.3962 2.2334 H 0 0 0 0 0 0 1.6470 -7.8041 2.1979 H 0 0 0 0 0 0 2.0012 -8.0215 -0.2795 H 0 0 0 0 0 0 3.0510 -6.6500 -0.2889 H 0 0 0 0 0 0 -0.1539 -7.9034 0.3719 H 0 0 0 0 0 0 -1.0499 -6.4268 0.3722 H 0 0 0 0 0 0 0.2231 -7.7386 -2.1067 H 0 0 0 0 0 0 -1.4925 -7.7226 -1.7160 H 0 0 0 0 0 0 -0.6751 -6.2262 -2.1507 H 0 0 0 0 0 0 3.1882 -4.7036 0.6323 H 0 0 0 0 0 0 3.3069 -2.2662 0.6127 H 0 0 0 0 0 0 2.1837 -0.0474 0.2494 H 0 0 0 0 0 0 -0.9770 -4.4831 -0.5649 H 0 0 0 0 0 0 -1.2667 5.5072 0.2171 H 0 0 0 0 0 0 1.2642 6.6196 0.4714 H 0 0 0 0 0 0 0.8545 6.6389 -1.2312 H 0 0 0 0 0 0 -1.5771 7.5071 -1.8470 H 0 0 0 0 0 0 -3.0696 9.4959 -1.5057 H 0 0 0 0 0 0 0.4576 8.3879 1.8817 H 0 0 0 0 0 0 -1.8083 12.5256 1.8892 H 0 0 0 0 0 0 -2.9723 11.5068 2.7685 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 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 46 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 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02956125 > 2.64869 > 0.000142233 > 1 $$$$ ZINC03020399 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.9357 3.2520 0.6878 C 0 0 0 0 0 0 4.9280 2.1549 0.3059 C 0 0 2 0 0 0 5.0373 1.3715 1.0585 H 0 0 0 0 0 0 5.2694 1.5169 -1.0554 C 0 0 0 0 0 0 4.3221 0.3516 -1.3805 C 0 0 0 0 0 0 2.8501 0.7849 -1.3173 C 0 0 0 0 0 0 2.5126 1.4275 0.0441 C 0 0 1 0 0 0 2.6693 0.6724 0.8188 H 0 0 0 0 0 0 3.4493 2.6223 0.3629 C 0 0 2 0 0 0 3.2498 2.9161 1.3952 H 0 0 0 0 0 0 3.1645 3.8687 -0.5088 C 0 0 0 0 0 0 1.1143 1.8407 0.0818 N 0 0 0 0 0 0 0.0869 1.0696 0.4573 C 0 0 0 0 0 0 0.2053 -0.1109 0.7739 O 0 0 0 0 0 0 -1.2669 1.7158 0.3865 C 0 0 0 0 0 0 -1.4360 3.0960 0.6412 C 0 0 0 0 0 0 -2.7196 3.6731 0.5878 C 0 0 0 0 0 0 -3.8474 2.8824 0.2765 C 0 0 0 0 0 0 -3.6927 1.4970 0.0400 C 0 0 0 0 0 0 -2.4031 0.9252 0.1060 C 0 0 0 0 0 0 -4.8351 0.6369 -0.2775 N 0 3 0 0 0 0 -5.0594 -0.3081 0.4685 O 0 0 0 0 0 0 -5.4323 0.8597 -1.3234 O 0 5 0 0 0 0 -5.4686 3.6688 0.2785 S 0 0 0 0 0 0 -6.3896 2.7593 0.9781 O 0 0 0 0 0 0 -5.3027 5.0372 0.7939 O 0 0 0 0 0 0 -6.0020 3.8036 -1.4405 C 0 0 0 0 0 0 -7.2434 3.2267 -1.7896 C 0 0 0 0 0 0 -7.7227 3.3100 -3.1111 C 0 0 0 0 0 0 -6.9660 3.9818 -4.0890 C 0 0 0 0 0 0 -5.7347 4.5712 -3.7429 C 0 0 0 0 0 0 -5.2459 4.4917 -2.4223 C 0 0 0 0 0 0 -3.7305 5.2467 -2.0786 Cl 0 0 0 0 0 0 5.9892 4.0376 -0.0659 H 0 0 0 0 0 0 5.6746 3.7151 1.6398 H 0 0 0 0 0 0 6.9390 2.8376 0.7920 H 0 0 0 0 0 0 6.2976 1.1523 -1.0475 H 0 0 0 0 0 0 5.2212 2.2651 -1.8473 H 0 0 0 0 0 0 4.4902 -0.4622 -0.6735 H 0 0 0 0 0 0 4.5499 -0.0501 -2.3685 H 0 0 0 0 0 0 2.2131 -0.0849 -1.4861 H 0 0 0 0 0 0 2.6383 1.4799 -2.1303 H 0 0 0 0 0 0 2.1376 4.2159 -0.4034 H 0 0 0 0 0 0 3.7956 4.7086 -0.2205 H 0 0 0 0 0 0 3.3405 3.6764 -1.5666 H 0 0 0 0 0 0 0.9069 2.7805 -0.2116 H 0 0 0 0 0 0 -0.5921 3.7202 0.8992 H 0 0 0 0 0 0 -2.8449 4.7266 0.7968 H 0 0 0 0 0 0 -2.2888 -0.1371 -0.0649 H 0 0 0 0 0 0 -7.8258 2.7111 -1.0392 H 0 0 0 0 0 0 -8.6700 2.8584 -3.3713 H 0 0 0 0 0 0 -7.3319 4.0485 -5.1040 H 0 0 0 0 0 0 -5.1604 5.0921 -4.4952 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 9 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 41 1 0 0 0 6 42 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 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03020399 > 2_R_9_4_1_3 > 7_S_12_9_6_8 > 9_R_7_2_11_10 > -0.0689555 > 0.000162368 > 1 > 2_R_9_4_1_3 > 7_S_12_9_6_8 > 9_R_7_2_11_10 $$$$ ZINC03022405 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.0817 6.8121 -1.8167 C 0 0 0 0 0 0 3.4809 6.7619 -1.2006 C 0 0 0 0 0 0 3.6769 5.4679 -0.6494 O 0 0 0 0 0 0 4.8905 5.1850 -0.0519 C 0 0 0 0 0 0 5.9469 6.1208 0.0784 C 0 0 0 0 0 0 7.1526 5.7523 0.7042 C 0 0 0 0 0 0 7.3163 4.4489 1.2057 C 0 0 0 0 0 0 6.2751 3.5109 1.0827 C 0 0 0 0 0 0 5.0604 3.8764 0.4539 C 0 0 0 0 0 0 3.9533 3.0065 0.2783 N 0 0 0 0 0 0 3.7645 1.7382 0.6708 C 0 0 0 0 0 0 4.6056 1.0259 1.2131 O 0 0 0 0 0 0 2.4184 1.1730 0.3206 C 0 0 0 0 0 0 1.2475 1.9637 0.3974 C 0 0 0 0 0 0 -0.0099 1.4022 0.0967 C 0 0 0 0 0 0 -0.1171 0.0481 -0.2769 C 0 0 0 0 0 0 1.0492 -0.7463 -0.3501 C 0 0 0 0 0 0 2.3069 -0.1861 -0.0465 C 0 0 0 0 0 0 0.9778 -2.4820 -0.8155 S 0 0 0 0 0 0 -0.1106 -2.6872 -1.7819 O 0 0 0 0 0 0 2.3412 -2.9324 -1.1349 O 0 0 0 0 0 0 0.5227 -3.2664 0.6620 N 0 0 0 0 0 0 1.5214 -3.3311 1.7473 C 0 0 0 0 0 0 1.1819 -4.4257 2.7743 C 0 0 0 0 0 0 -0.2513 -4.2421 3.2901 C 0 0 0 0 0 0 -1.2492 -4.2435 2.1250 C 0 0 0 0 0 0 -0.8791 -3.1486 1.1096 C 0 0 0 0 0 0 -0.5630 -5.2976 4.1408 O 0 0 0 0 0 0 -0.5426 -4.7677 5.4475 C 0 0 0 0 0 0 -1.0074 -3.3421 5.1982 C 0 0 0 0 0 0 -0.3431 -3.0405 3.9912 O 0 0 0 0 0 0 -1.3456 -0.4611 -0.5334 F 0 0 0 0 0 0 1.8841 7.7903 -2.2554 H 0 0 0 0 0 0 1.9741 6.0650 -2.6034 H 0 0 0 0 0 0 1.3159 6.6217 -1.0646 H 0 0 0 0 0 0 3.5677 7.5244 -0.4250 H 0 0 0 0 0 0 4.2277 6.9670 -1.9694 H 0 0 0 0 0 0 5.8593 7.1299 -0.2930 H 0 0 0 0 0 0 7.9539 6.4709 0.7993 H 0 0 0 0 0 0 8.2420 4.1646 1.6853 H 0 0 0 0 0 0 6.4376 2.5197 1.4773 H 0 0 0 0 0 0 3.1842 3.4344 -0.2137 H 0 0 0 0 0 0 1.2993 2.9991 0.7043 H 0 0 0 0 0 0 -0.9036 2.0055 0.1621 H 0 0 0 0 0 0 3.1905 -0.8078 -0.0952 H 0 0 0 0 0 0 2.5078 -3.5290 1.3264 H 0 0 0 0 0 0 1.5790 -2.3585 2.2375 H 0 0 0 0 0 0 1.8751 -4.4000 3.6151 H 0 0 0 0 0 0 1.2621 -5.4111 2.3136 H 0 0 0 0 0 0 -2.2573 -4.0942 2.5115 H 0 0 0 0 0 0 -1.2246 -5.2235 1.6467 H 0 0 0 0 0 0 -1.0328 -2.1627 1.5491 H 0 0 0 0 0 0 -1.5453 -3.2154 0.2486 H 0 0 0 0 0 0 0.4761 -4.7843 5.8378 H 0 0 0 0 0 0 -1.1914 -5.3197 6.1279 H 0 0 0 0 0 0 -0.7393 -2.6550 6.0009 H 0 0 0 0 0 0 -2.0870 -3.3043 5.0452 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 36 1 0 0 0 2 37 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 38 1 0 0 0 6 7 1 0 0 0 6 39 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 1 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 15 16 1 0 0 0 15 44 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 45 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03022405 > 7.97849 > 5.36948e-05 > 1 $$$$ ZINC03022624 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.1168 4.7296 -1.0494 C 0 0 0 0 0 0 4.6443 4.4737 0.3894 C 0 0 0 0 0 0 4.3208 5.7836 1.1233 C 0 0 0 0 0 0 3.4673 3.5083 0.4262 C 0 0 0 0 0 0 3.5931 2.2641 1.0777 C 0 0 0 0 0 0 2.5112 1.3637 1.1146 C 0 0 0 0 0 0 1.2839 1.6942 0.4913 C 0 0 0 0 0 0 1.1585 2.9443 -0.1508 C 0 0 0 0 0 0 2.2416 3.8430 -0.1865 C 0 0 0 0 0 0 0.1408 0.8494 0.5003 N 0 0 0 0 0 0 0.0502 -0.4616 0.7799 C 0 0 0 0 0 0 0.9993 -1.2112 0.9948 O 0 0 0 0 0 0 -1.3427 -1.0171 0.7199 C 0 0 0 0 0 0 -2.4462 -0.2860 1.2190 C 0 0 0 0 0 0 -3.7407 -0.8429 1.1853 C 0 0 0 0 0 0 -3.9503 -2.1337 0.6612 C 0 0 0 0 0 0 -2.8499 -2.8691 0.1663 C 0 0 0 0 0 0 -1.5543 -2.3141 0.2031 C 0 0 0 0 0 0 -3.0514 -4.5226 -0.5116 S 0 0 0 0 0 0 -4.3600 -4.6259 -1.1728 O 0 0 0 0 0 0 -1.8257 -4.8744 -1.2448 O 0 0 0 0 0 0 -3.0966 -5.5243 0.9025 N 0 0 0 0 0 0 -1.8434 -5.7086 1.6608 C 0 0 0 0 0 0 -1.9001 -6.9493 2.5693 C 0 0 0 0 0 0 -3.1411 -6.8908 3.4693 C 0 0 0 0 0 0 -4.4152 -6.7612 2.6248 C 0 0 0 0 0 0 -4.3263 -5.5207 1.7192 C 0 0 0 0 0 0 -3.2180 -8.0666 4.2085 O 0 0 0 0 0 0 -2.8445 -7.7275 5.5254 C 0 0 0 0 0 0 -3.3523 -6.2979 5.6203 C 0 0 0 0 0 0 -3.0356 -5.8049 4.3374 O 0 0 0 0 0 0 -5.2048 -2.6436 0.6693 F 0 0 0 0 0 0 4.3443 5.2099 -1.6500 H 0 0 0 0 0 0 5.9961 5.3740 -1.0656 H 0 0 0 0 0 0 5.3860 3.7946 -1.5421 H 0 0 0 0 0 0 5.4744 4.0051 0.9205 H 0 0 0 0 0 0 4.0313 5.5891 2.1565 H 0 0 0 0 0 0 5.1863 6.4462 1.1439 H 0 0 0 0 0 0 3.5030 6.3236 0.6459 H 0 0 0 0 0 0 4.5219 1.9893 1.5561 H 0 0 0 0 0 0 2.6489 0.4267 1.6332 H 0 0 0 0 0 0 0.2328 3.2268 -0.6303 H 0 0 0 0 0 0 2.1280 4.7925 -0.6888 H 0 0 0 0 0 0 -0.7241 1.2794 0.2191 H 0 0 0 0 0 0 -2.3083 0.6953 1.6512 H 0 0 0 0 0 0 -4.5816 -0.2871 1.5740 H 0 0 0 0 0 0 -0.7185 -2.8922 -0.1673 H 0 0 0 0 0 0 -1.0073 -5.8105 0.9681 H 0 0 0 0 0 0 -1.6512 -4.8144 2.2550 H 0 0 0 0 0 0 -1.0065 -7.0197 3.1895 H 0 0 0 0 0 0 -1.9514 -7.8558 1.9648 H 0 0 0 0 0 0 -5.2818 -6.7037 3.2834 H 0 0 0 0 0 0 -4.5245 -7.6617 2.0191 H 0 0 0 0 0 0 -4.3521 -4.6134 2.3233 H 0 0 0 0 0 0 -5.1995 -5.4878 1.0664 H 0 0 0 0 0 0 -1.7585 -7.7641 5.6232 H 0 0 0 0 0 0 -3.2892 -8.3928 6.2657 H 0 0 0 0 0 0 -2.8749 -5.7230 6.4139 H 0 0 0 0 0 0 -4.4331 -6.2763 5.7680 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 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 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 45 1 0 0 0 15 16 1 0 0 0 15 46 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 47 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC03022624 > 12.6633 > 8.82351e-05 > 1 $$$$ ZINC03029547 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4906 -1.8768 0.1818 C 0 0 0 0 0 0 1.9680 -0.4557 0.1389 C 0 0 0 0 0 0 0.8606 -0.0843 0.9281 C 0 0 0 0 0 0 0.3730 1.2361 0.8845 C 0 0 0 0 0 0 0.9888 2.1940 0.0508 C 0 0 0 0 0 0 2.0933 1.8191 -0.7421 C 0 0 0 0 0 0 2.5813 0.4987 -0.6980 C 0 0 0 0 0 0 0.4676 3.6179 0.0126 C 0 0 0 0 0 0 0.4531 4.2060 1.3421 N 0 0 0 0 0 0 -0.1154 5.3830 1.6246 C 0 0 0 0 0 0 -0.6831 6.0699 0.7806 O 0 0 0 0 0 0 -0.0221 5.8268 3.0536 C 0 0 0 0 0 0 -0.4967 4.9882 4.0778 C 0 0 0 0 0 0 -0.4821 5.3172 5.3828 N 0 0 0 0 0 0 -0.0076 6.5229 5.7420 C 0 0 0 0 0 0 -0.0004 6.8729 7.1076 C 0 0 0 0 0 0 0.4838 8.1259 7.5386 C 0 0 0 0 0 0 0.9615 9.0479 6.5897 C 0 0 0 0 0 0 0.9822 8.7119 5.2232 C 0 0 0 0 0 0 0.4887 7.4561 4.7914 C 0 0 0 0 0 0 0.4772 7.0988 3.4207 C 0 0 0 0 0 0 1.0999 8.2001 2.2307 Cl 0 0 0 0 0 0 1.5749 10.6506 7.1230 S 0 0 0 0 0 0 1.8981 10.5665 8.5543 O 0 0 0 0 0 0 2.5763 11.1056 6.1485 O 0 0 0 0 0 0 0.1993 11.6838 6.9668 N 0 0 0 0 0 0 -0.2330 12.1156 5.6251 C 0 0 0 0 0 0 -1.4621 11.3175 5.1490 C 0 0 0 0 0 0 -2.4899 11.3606 6.1306 O 0 0 0 0 0 0 -2.0787 10.7796 7.3610 C 0 0 0 0 0 0 -0.8958 11.5723 7.9455 C 0 0 0 0 0 0 1.9924 -2.4833 -0.5748 H 0 0 0 0 0 0 3.5639 -1.9030 -0.0084 H 0 0 0 0 0 0 2.3117 -2.3291 1.1577 H 0 0 0 0 0 0 0.3788 -0.8109 1.5667 H 0 0 0 0 0 0 -0.4808 1.5090 1.4879 H 0 0 0 0 0 0 2.5737 2.5411 -1.3867 H 0 0 0 0 0 0 3.4276 0.2223 -1.3105 H 0 0 0 0 0 0 1.0800 4.2345 -0.6478 H 0 0 0 0 0 0 -0.5411 3.6120 -0.4055 H 0 0 0 0 0 0 0.9495 3.7028 2.0602 H 0 0 0 0 0 0 -0.9091 4.0163 3.8459 H 0 0 0 0 0 0 -0.3707 6.1595 7.8286 H 0 0 0 0 0 0 0.4927 8.3860 8.5880 H 0 0 0 0 0 0 1.3770 9.4374 4.5272 H 0 0 0 0 0 0 -0.4871 13.1749 5.6713 H 0 0 0 0 0 0 0.5853 12.0275 4.9097 H 0 0 0 0 0 0 -1.2065 10.2818 4.9280 H 0 0 0 0 0 0 -1.8447 11.7448 4.2218 H 0 0 0 0 0 0 -1.8217 9.7307 7.2120 H 0 0 0 0 0 0 -2.9185 10.7991 8.0560 H 0 0 0 0 0 0 -0.5411 11.1129 8.8686 H 0 0 0 0 0 0 -1.2271 12.5771 8.2090 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 7 2 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 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 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 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 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 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03029547 > -28.3235 > 0.000116056 > 1 $$$$ ZINC03046826 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -1.4516 9.8267 0.2633 C 0 0 0 0 0 0 -1.3928 9.0038 -0.9906 C 0 0 0 0 0 0 -1.3011 9.4943 -2.3350 C 0 0 0 0 0 0 -1.2340 10.7558 -2.9653 C 0 0 0 0 0 0 -1.1322 10.8501 -4.3699 C 0 0 0 0 0 0 -1.1190 9.6936 -5.1800 C 0 0 0 0 0 0 -1.1875 8.4215 -4.5740 C 0 0 0 0 0 0 -1.2747 8.3523 -3.1732 C 0 0 0 0 0 0 -1.3465 7.2185 -2.3988 O 0 0 0 0 0 0 -1.4177 7.6240 -1.0823 C 0 0 0 0 0 0 -1.5015 6.5668 -0.0477 C 0 0 0 0 0 0 -1.5198 6.8343 1.1524 O 0 0 0 0 0 0 -1.5554 5.3177 -0.5181 N 0 0 0 0 0 0 -1.6020 4.1023 0.2810 C 0 0 1 0 0 0 -1.0266 4.2589 1.1964 H 0 0 0 0 0 0 -3.0580 3.7927 0.6802 C 0 0 0 0 0 0 -3.2102 2.3718 1.2278 C 0 0 0 0 0 0 -2.7996 1.3331 0.1793 C 0 0 0 0 0 0 -1.4652 1.6449 -0.4799 C 0 0 0 0 0 0 -0.9054 2.9488 -0.4441 C 0 0 0 0 0 0 0.3408 3.1795 -1.0711 C 0 0 0 0 0 0 1.0140 2.1389 -1.7379 C 0 0 0 0 0 0 0.4489 0.8521 -1.7807 C 0 0 0 0 0 0 -0.7858 0.6073 -1.1524 C 0 0 0 0 0 0 -1.0317 12.4711 -5.1269 S 0 0 0 0 0 0 -1.4594 12.3548 -6.5284 O 0 0 0 0 0 0 -1.6645 13.4397 -4.2199 O 0 0 0 0 0 0 0.6727 12.7901 -5.1236 N 0 0 0 0 0 0 1.3405 13.2078 -3.8741 C 0 0 0 0 0 0 2.1454 12.0553 -3.2452 C 0 0 0 0 0 0 3.1147 11.4344 -4.2575 C 0 0 0 0 0 0 2.3385 10.9712 -5.4956 C 0 0 0 0 0 0 1.5414 12.1312 -6.1193 C 0 0 0 0 0 0 -0.6065 9.6094 0.9174 H 0 0 0 0 0 0 -1.4352 10.8951 0.0478 H 0 0 0 0 0 0 -2.3617 9.6201 0.8276 H 0 0 0 0 0 0 -1.2592 11.6628 -2.3805 H 0 0 0 0 0 0 -1.0561 9.7991 -6.2548 H 0 0 0 0 0 0 -1.1791 7.5184 -5.1649 H 0 0 0 0 0 0 -1.5261 5.2218 -1.5220 H 0 0 0 0 0 0 -3.7072 3.8928 -0.1909 H 0 0 0 0 0 0 -3.4087 4.5233 1.4106 H 0 0 0 0 0 0 -4.2356 2.1926 1.5520 H 0 0 0 0 0 0 -2.5810 2.2634 2.1124 H 0 0 0 0 0 0 -3.5558 1.2834 -0.6052 H 0 0 0 0 0 0 -2.7602 0.3438 0.6373 H 0 0 0 0 0 0 0.7942 4.1597 -1.0354 H 0 0 0 0 0 0 1.9661 2.3271 -2.2127 H 0 0 0 0 0 0 0.9640 0.0514 -2.2915 H 0 0 0 0 0 0 -1.2111 -0.3854 -1.1885 H 0 0 0 0 0 0 2.0057 14.0410 -4.1027 H 0 0 0 0 0 0 0.6074 13.5924 -3.1641 H 0 0 0 0 0 0 1.4698 11.2875 -2.8693 H 0 0 0 0 0 0 2.6974 12.4219 -2.3790 H 0 0 0 0 0 0 3.6438 10.5941 -3.8070 H 0 0 0 0 0 0 3.8709 12.1660 -4.5450 H 0 0 0 0 0 0 1.6646 10.1591 -5.2227 H 0 0 0 0 0 0 3.0276 10.5592 -6.2337 H 0 0 0 0 0 0 0.9475 11.7759 -6.9622 H 0 0 0 0 0 0 2.2268 12.8762 -6.5245 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 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 40 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 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 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC03046826 > 14_S_13_20_16_15 > -11.0468 > 0.000107151 > 1 > 14_S_13_20_16_15 $$$$ ZINC03046850 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 1.1131 8.8605 2.5786 C 0 0 0 0 0 0 1.0494 7.5786 3.3568 C 0 0 0 0 0 0 1.1134 7.4365 4.7824 C 0 0 0 0 0 0 1.2401 8.2960 5.8952 C 0 0 0 0 0 0 1.2526 7.7733 7.2062 C 0 0 0 0 0 0 1.1634 6.3834 7.4385 C 0 0 0 0 0 0 1.0386 5.5035 6.3428 C 0 0 0 0 0 0 1.0149 6.0482 5.0476 C 0 0 0 0 0 0 0.8980 5.3657 3.8597 O 0 0 0 0 0 0 0.9195 6.3002 2.8454 C 0 0 0 0 0 0 0.8060 5.7993 1.4553 C 0 0 0 0 0 0 0.7911 6.5592 0.4891 O 0 0 0 0 0 0 0.7227 4.4730 1.3335 N 0 0 0 0 0 0 0.6074 3.7627 0.0722 C 0 0 0 0 0 0 0.7730 2.2651 0.2551 C 0 0 0 0 0 0 1.8724 1.7535 0.9963 C 0 0 0 0 0 0 2.0383 0.3611 1.1765 C 0 0 0 0 0 0 1.0850 -0.4913 0.5984 C 0 0 0 0 0 0 0.0189 0.0003 -0.1254 C 0 0 0 0 0 0 -0.1691 1.3779 -0.3198 C 0 0 0 0 0 0 -0.7424 -1.0307 -0.5709 O 0 0 0 0 0 0 -0.1166 -2.1990 -0.1051 C 0 0 0 0 0 0 1.0273 -1.8465 0.6302 O 0 0 0 0 0 0 1.3983 8.9019 8.5903 S 0 0 0 0 0 0 1.9113 8.1527 9.7463 O 0 0 0 0 0 0 2.0718 10.1204 8.1182 O 0 0 0 0 0 0 -0.2526 9.3142 8.9235 N 0 0 0 0 0 0 -0.9569 10.2846 8.0608 C 0 0 0 0 0 0 -1.9352 9.5861 7.0981 C 0 0 0 0 0 0 -2.8935 8.6579 7.8529 C 0 0 0 0 0 0 -2.0881 7.6440 8.6734 C 0 0 0 0 0 0 -1.1169 8.3520 9.6354 C 0 0 0 0 0 0 0.2060 9.0115 1.9924 H 0 0 0 0 0 0 1.2308 9.7253 3.2317 H 0 0 0 0 0 0 1.9535 8.8580 1.8836 H 0 0 0 0 0 0 1.3285 9.3629 5.7565 H 0 0 0 0 0 0 1.1917 6.0122 8.4543 H 0 0 0 0 0 0 0.9676 4.4363 6.4871 H 0 0 0 0 0 0 0.7318 3.9419 2.1913 H 0 0 0 0 0 0 1.3702 4.1165 -0.6244 H 0 0 0 0 0 0 -0.3610 3.9887 -0.3775 H 0 0 0 0 0 0 2.5988 2.4298 1.4242 H 0 0 0 0 0 0 2.8708 -0.0386 1.7363 H 0 0 0 0 0 0 -1.0121 1.7376 -0.8911 H 0 0 0 0 0 0 0.1714 -2.8223 -0.9525 H 0 0 0 0 0 0 -0.8053 -2.7539 0.5330 H 0 0 0 0 0 0 -1.5015 10.9799 8.7003 H 0 0 0 0 0 0 -0.2380 10.8862 7.5035 H 0 0 0 0 0 0 -1.3834 9.0129 6.3536 H 0 0 0 0 0 0 -2.5026 10.3343 6.5434 H 0 0 0 0 0 0 -3.5490 8.1409 7.1515 H 0 0 0 0 0 0 -3.5357 9.2433 8.5122 H 0 0 0 0 0 0 -1.5359 6.9860 8.0023 H 0 0 0 0 0 0 -2.7646 7.0024 9.2392 H 0 0 0 0 0 0 -0.5084 7.6209 10.1692 H 0 0 0 0 0 0 -1.6788 8.8926 10.3977 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 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 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 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 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03046850 > -3.21812 > 6.24363e-05 > 1 $$$$ ZINC03047729 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0620 2.7838 -3.1078 C 0 0 0 0 0 0 -0.7402 2.9803 -1.8163 C 0 0 0 0 0 0 -1.0506 1.6790 -1.2041 N 0 0 0 0 0 0 -2.3516 1.0687 -1.5272 C 0 0 0 0 0 0 -3.5201 1.7733 -0.8192 C 0 0 0 0 0 0 -0.0684 1.0594 0.0843 S 0 0 0 0 0 0 -0.2716 -0.3952 0.1432 O 0 0 0 0 0 0 1.2749 1.6356 -0.0730 O 0 0 0 0 0 0 -0.8204 1.7978 1.5342 C 0 0 0 0 0 0 -1.6800 1.0299 2.3507 C 0 0 0 0 0 0 -2.2731 1.6228 3.4852 C 0 0 0 0 0 0 -1.9788 2.9675 3.7673 C 0 0 0 0 0 0 -1.1150 3.7610 2.9726 C 0 0 0 0 0 0 -0.5336 3.1448 1.8431 C 0 0 0 0 0 0 -1.0773 5.0549 3.5902 C 0 0 0 0 0 0 -1.9012 4.9810 4.6990 C 0 0 0 0 0 0 -2.4514 3.7207 4.8169 O 0 0 0 0 0 0 -2.2680 5.9848 5.7271 C 0 0 0 0 0 0 -1.8352 7.1341 5.6722 O 0 0 0 0 0 0 -3.0785 5.5157 6.6893 N 0 0 0 0 0 0 -3.6280 6.1684 7.8271 C 0 0 0 0 0 0 -4.1997 5.3523 8.8243 C 0 0 0 0 0 0 -4.7754 5.9216 9.9762 C 0 0 0 0 0 0 -4.7980 7.3272 10.1521 C 0 0 0 0 0 0 -4.2341 8.1441 9.1470 C 0 0 0 0 0 0 -3.6571 7.5732 7.9960 C 0 0 0 0 0 0 -4.2489 9.8636 9.3132 Cl 0 0 0 0 0 0 -5.3457 7.9529 11.2527 O 0 0 0 0 0 0 -5.9009 7.1498 12.2832 C 0 0 0 0 0 0 -0.2964 6.2489 3.1230 C 0 0 0 0 0 0 0.9987 2.2604 -2.9111 H 0 0 0 0 0 0 -0.4982 2.2026 -3.8404 H 0 0 0 0 0 0 0.3092 3.7433 -3.5624 H 0 0 0 0 0 0 -1.6538 3.5359 -2.0238 H 0 0 0 0 0 0 -0.1635 3.5850 -1.1163 H 0 0 0 0 0 0 -2.4989 1.0946 -2.6073 H 0 0 0 0 0 0 -2.3347 0.0133 -1.2521 H 0 0 0 0 0 0 -4.4630 1.2831 -1.0624 H 0 0 0 0 0 0 -3.4112 1.7449 0.2638 H 0 0 0 0 0 0 -3.6130 2.8170 -1.1174 H 0 0 0 0 0 0 -1.8736 -0.0035 2.0951 H 0 0 0 0 0 0 -2.9340 1.0609 4.1270 H 0 0 0 0 0 0 0.1469 3.6938 1.2112 H 0 0 0 0 0 0 -3.2794 4.5331 6.5762 H 0 0 0 0 0 0 -4.1981 4.2768 8.7198 H 0 0 0 0 0 0 -5.1957 5.2549 10.7129 H 0 0 0 0 0 0 -3.2498 8.2435 7.2548 H 0 0 0 0 0 0 -6.2774 7.7950 13.0769 H 0 0 0 0 0 0 -6.7388 6.5548 11.9177 H 0 0 0 0 0 0 -5.1515 6.4904 12.7232 H 0 0 0 0 0 0 -0.9563 7.0846 2.8878 H 0 0 0 0 0 0 0.3994 6.5896 3.8906 H 0 0 0 0 0 0 0.2859 6.0276 2.2285 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 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 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 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03047729 > 7.16907 > 7.80066e-05 > 1 $$$$ ZINC03048001 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.2270 6.3113 0.4829 C 0 0 0 0 0 0 0.1117 5.3393 0.2289 C 0 0 0 0 0 0 0.2272 3.9145 0.1136 C 0 0 0 0 0 0 1.2659 2.9603 0.1748 C 0 0 0 0 0 0 0.9898 1.5884 -0.0085 C 0 0 0 0 0 0 -0.3277 1.1327 -0.2327 C 0 0 0 0 0 0 -1.3834 2.0665 -0.2950 C 0 0 0 0 0 0 -1.0821 3.4282 -0.1230 C 0 0 0 0 0 0 -1.9612 4.4850 -0.1520 O 0 0 0 0 0 0 -1.2295 5.6354 0.0611 C 0 0 0 0 0 0 -1.9666 6.9225 0.0719 C 0 0 0 0 0 0 -1.3718 7.9894 0.2126 O 0 0 0 0 0 0 -3.2928 6.7992 -0.0800 N 0 0 0 0 0 0 -4.3253 7.7739 -0.1196 C 0 0 0 0 0 0 -4.1100 9.1703 -0.0177 C 0 0 0 0 0 0 -5.1988 10.0595 -0.0682 C 0 0 0 0 0 0 -6.5051 9.5635 -0.2203 C 0 0 0 0 0 0 -6.7266 8.1775 -0.3229 C 0 0 0 0 0 0 -5.6378 7.2714 -0.2736 C 0 0 0 0 0 0 -5.7746 5.9005 -0.3683 O 0 0 0 0 0 0 -7.0818 5.3620 -0.5063 C 0 0 0 0 0 0 -4.9350 11.7593 0.0553 Cl 0 0 0 0 0 0 2.3409 0.4134 0.0596 S 0 0 0 0 0 0 3.4121 0.9948 0.8817 O 0 0 0 0 0 0 1.7859 -0.9127 0.3666 O 0 0 0 0 0 0 2.9022 0.3798 -1.5807 N 0 0 0 0 0 0 2.1366 -0.3651 -2.5998 C 0 0 0 0 0 0 1.3239 0.5819 -3.5012 C 0 0 0 0 0 0 2.2180 1.6641 -4.1172 C 0 0 0 0 0 0 2.9375 2.4326 -3.0029 C 0 0 0 0 0 0 3.7399 1.4826 -2.0944 C 0 0 0 0 0 0 1.3236 7.0238 -0.3370 H 0 0 0 0 0 0 1.0501 6.8847 1.3936 H 0 0 0 0 0 0 2.1866 5.8065 0.5950 H 0 0 0 0 0 0 2.2834 3.2688 0.3619 H 0 0 0 0 0 0 -0.5094 0.0731 -0.3538 H 0 0 0 0 0 0 -2.4012 1.7505 -0.4651 H 0 0 0 0 0 0 -3.6049 5.8425 -0.1767 H 0 0 0 0 0 0 -3.1230 9.5898 0.0993 H 0 0 0 0 0 0 -7.3379 10.2504 -0.2585 H 0 0 0 0 0 0 -7.7436 7.8369 -0.4392 H 0 0 0 0 0 0 -7.5616 5.7086 -1.4226 H 0 0 0 0 0 0 -7.0193 4.2751 -0.5592 H 0 0 0 0 0 0 -7.7098 5.6138 0.3494 H 0 0 0 0 0 0 2.8381 -0.9410 -3.2044 H 0 0 0 0 0 0 1.4802 -1.0931 -2.1217 H 0 0 0 0 0 0 0.5249 1.0504 -2.9265 H 0 0 0 0 0 0 0.8352 0.0098 -4.2907 H 0 0 0 0 0 0 1.6219 2.3474 -4.7227 H 0 0 0 0 0 0 2.9492 1.2066 -4.7849 H 0 0 0 0 0 0 2.2082 2.9879 -2.4138 H 0 0 0 0 0 0 3.6052 3.1778 -3.4369 H 0 0 0 0 0 0 4.1877 2.0343 -1.2670 H 0 0 0 0 0 0 4.5703 1.0506 -2.6538 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 23 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 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 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03048001 > -4.83382 > 7.94277e-05 > 1 $$$$ ZINC03048130 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -0.1494 6.0499 3.0165 C 0 0 0 0 0 0 -1.0330 4.8813 3.3439 C 0 0 0 0 0 0 -1.0404 3.6042 2.6912 C 0 0 0 0 0 0 -0.3398 2.9885 1.6313 C 0 0 0 0 0 0 -0.6379 1.6624 1.2507 C 0 0 0 0 0 0 -1.6306 0.9158 1.9220 C 0 0 0 0 0 0 -2.3437 1.5085 2.9854 C 0 0 0 0 0 0 -2.0340 2.8319 3.3423 C 0 0 0 0 0 0 -2.6108 3.5816 4.3411 O 0 0 0 0 0 0 -1.9992 4.8189 4.3321 C 0 0 0 0 0 0 -2.4588 5.8148 5.3304 C 0 0 0 0 0 0 -1.9730 6.9438 5.3660 O 0 0 0 0 0 0 -3.4140 5.3610 6.1579 N 0 0 0 0 0 0 -4.0904 6.0036 7.2301 C 0 0 0 0 0 0 -4.0245 7.3959 7.4868 C 0 0 0 0 0 0 -4.7363 7.9535 8.5671 C 0 0 0 0 0 0 -5.5213 7.1329 9.3963 C 0 0 0 0 0 0 -5.5975 5.7516 9.1445 C 0 0 0 0 0 0 -4.8875 5.1903 8.0652 C 0 0 0 0 0 0 -6.2048 7.6708 10.4327 F 0 0 0 0 0 0 0.2628 0.9271 -0.1131 S 0 0 0 0 0 0 0.1496 -0.5350 -0.0134 O 0 0 0 0 0 0 1.5733 1.5859 -0.2085 O 0 0 0 0 0 0 -0.6762 1.4344 -1.4751 N 0 0 0 0 0 0 -1.9960 0.8041 -1.6720 C 0 0 0 0 0 0 -2.5165 0.9948 -3.1080 C 0 0 0 0 0 0 -2.5079 2.4827 -3.4806 C 0 0 0 0 0 0 -1.1022 3.0732 -3.3126 C 0 0 0 0 0 0 -0.6036 2.8539 -1.8733 C 0 0 0 0 0 0 -2.8874 2.6163 -4.8120 O 0 0 0 0 0 0 -4.1972 3.1396 -4.7973 C 0 0 0 0 0 0 -4.1669 3.9878 -3.5361 C 0 0 0 0 0 0 -3.4106 3.1700 -2.6711 O 0 0 0 0 0 0 -0.7379 6.9185 2.7193 H 0 0 0 0 0 0 0.4517 6.3429 3.8780 H 0 0 0 0 0 0 0.5369 5.8228 2.2006 H 0 0 0 0 0 0 0.4359 3.5231 1.1041 H 0 0 0 0 0 0 -1.8294 -0.1021 1.6138 H 0 0 0 0 0 0 -3.1070 0.9628 3.5185 H 0 0 0 0 0 0 -3.6450 4.3948 5.9808 H 0 0 0 0 0 0 -3.4414 8.0629 6.8705 H 0 0 0 0 0 0 -4.6824 9.0144 8.7610 H 0 0 0 0 0 0 -6.2031 5.1259 9.7831 H 0 0 0 0 0 0 -4.9601 4.1268 7.8906 H 0 0 0 0 0 0 -1.9285 -0.2620 -1.4534 H 0 0 0 0 0 0 -2.7013 1.2278 -0.9557 H 0 0 0 0 0 0 -3.5282 0.6026 -3.2119 H 0 0 0 0 0 0 -1.8824 0.4559 -3.8132 H 0 0 0 0 0 0 -1.1234 4.1340 -3.5624 H 0 0 0 0 0 0 -0.4327 2.5845 -4.0215 H 0 0 0 0 0 0 -1.1946 3.4490 -1.1758 H 0 0 0 0 0 0 0.4257 3.2046 -1.7927 H 0 0 0 0 0 0 -4.9188 2.3266 -4.7041 H 0 0 0 0 0 0 -4.4239 3.7126 -5.6965 H 0 0 0 0 0 0 -5.1586 4.2046 -3.1388 H 0 0 0 0 0 0 -3.6416 4.9281 -3.7099 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 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 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 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 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 33 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03048130 > 2.35034 > 8.41878e-05 > 1 $$$$ ZINC03049458 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 5.3954 -6.1377 -1.7819 C 0 0 0 0 0 0 4.2115 -5.3942 -1.6165 C 0 0 0 0 0 0 3.2067 -5.8547 -0.7364 C 0 0 0 0 0 0 3.4723 -7.0709 -0.0691 C 0 0 0 0 0 0 4.6026 -7.7936 -0.2153 N 0 0 0 0 0 0 5.5426 -7.3314 -1.0593 C 0 0 0 0 0 0 1.9514 -5.1002 -0.5218 C 0 0 0 0 0 0 1.2438 -5.1304 0.6922 C 0 0 0 0 0 0 0.0582 -4.3777 0.8323 C 0 0 0 0 0 0 -0.3932 -3.6143 -0.2775 C 0 0 0 0 0 0 -1.5858 -2.8451 -0.2499 C 0 0 0 0 0 0 -1.9698 -2.0792 -1.3641 C 0 0 0 0 0 0 -1.1988 -2.1053 -2.5388 C 0 0 0 0 0 0 -0.0249 -2.8854 -2.5784 C 0 0 0 0 0 0 0.3906 -3.6400 -1.4626 C 0 0 0 0 0 0 1.5214 -4.3645 -1.5640 N 0 0 0 0 0 0 -3.4672 -1.0899 -1.2812 S 0 0 0 0 0 0 -4.4454 -1.8166 -0.4589 O 0 0 0 0 0 0 -3.8058 -0.6519 -2.6435 O 0 0 0 0 0 0 -2.9807 0.3173 -0.3896 N 0 0 0 0 0 0 -2.4234 1.4940 -1.0734 C 0 0 0 0 0 0 -0.9405 1.3368 -1.4531 C 0 0 0 0 0 0 0.0020 0.8222 -0.3480 C 0 0 0 0 0 0 -0.4281 1.1392 1.0945 C 0 0 0 0 0 0 -1.4723 0.1437 1.6306 C 0 0 0 0 0 0 -2.9032 0.3136 1.0837 C 0 0 0 0 0 0 -0.6480 -4.3922 2.1572 C 0 0 0 0 0 0 -1.0209 -3.3578 2.7075 O 0 0 0 0 0 0 -0.8329 -5.6163 2.6642 N 0 0 0 0 0 0 -1.4761 -5.9125 3.9022 C 0 0 0 0 0 0 -0.9626 -7.0916 4.7015 C 0 0 0 0 0 0 -2.2850 -7.1893 3.9909 C 0 0 0 0 0 0 6.1734 -5.7997 -2.4502 H 0 0 0 0 0 0 4.0798 -4.4707 -2.1614 H 0 0 0 0 0 0 2.7476 -7.4907 0.6126 H 0 0 0 0 0 0 6.4368 -7.9288 -1.1601 H 0 0 0 0 0 0 1.6312 -5.6856 1.5349 H 0 0 0 0 0 0 -2.2293 -2.8043 0.6166 H 0 0 0 0 0 0 -1.5131 -1.5287 -3.3973 H 0 0 0 0 0 0 0.5731 -2.9143 -3.4760 H 0 0 0 0 0 0 -2.5546 2.3737 -0.4429 H 0 0 0 0 0 0 -3.0107 1.6940 -1.9709 H 0 0 0 0 0 0 -0.5848 2.3132 -1.7843 H 0 0 0 0 0 0 -0.8495 0.6929 -2.3275 H 0 0 0 0 0 0 0.1268 -0.2561 -0.4517 H 0 0 0 0 0 0 0.9940 1.2387 -0.5262 H 0 0 0 0 0 0 0.4546 1.0623 1.7306 H 0 0 0 0 0 0 -0.7737 2.1687 1.1914 H 0 0 0 0 0 0 -1.5208 0.2485 2.7152 H 0 0 0 0 0 0 -1.1202 -0.8729 1.4698 H 0 0 0 0 0 0 -3.3334 1.2422 1.4597 H 0 0 0 0 0 0 -3.5372 -0.4813 1.4787 H 0 0 0 0 0 0 -0.5063 -6.3831 2.0982 H 0 0 0 0 0 0 -1.8509 -5.0676 4.4806 H 0 0 0 0 0 0 -0.1309 -7.6658 4.2974 H 0 0 0 0 0 0 -0.9818 -7.0068 5.7867 H 0 0 0 0 0 0 -3.1859 -7.1689 4.6019 H 0 0 0 0 0 0 -2.3383 -7.8277 3.1109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 36 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 17 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 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 26 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 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 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 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 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03049458 > -26.7453 > 9.9056e-05 > 1 $$$$ ZINC03051951 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.9232 -0.6661 2.8731 C 0 0 0 0 0 0 2.8591 0.3928 2.7408 O 0 0 0 0 0 0 3.9032 0.4725 3.6387 C 0 0 0 0 0 0 4.0620 -0.4334 4.7187 C 0 0 0 0 0 0 5.1501 -0.3172 5.6030 C 0 0 0 0 0 0 6.0979 0.7032 5.4204 C 0 0 0 0 0 0 5.9524 1.6078 4.3544 C 0 0 0 0 0 0 4.8588 1.5089 3.4666 C 0 0 0 0 0 0 4.7649 2.5247 2.3201 C 0 0 0 0 0 0 3.4216 3.1187 2.0636 N 0 0 0 0 0 0 2.8282 2.7760 0.8769 C 0 0 0 0 0 0 3.3955 2.1757 -0.0414 O 0 0 0 0 0 0 1.3845 3.1492 0.6979 C 0 0 0 0 0 0 0.6586 2.8020 -0.4620 C 0 0 0 0 0 0 -0.6974 3.1697 -0.5789 C 0 0 0 0 0 0 -1.3426 3.8673 0.4701 C 0 0 0 0 0 0 -0.6032 4.2351 1.6148 C 0 0 0 0 0 0 0.7517 3.8657 1.7206 C 0 0 0 0 0 0 1.5140 4.2128 2.8468 N 0 0 0 0 0 0 1.0782 4.7677 3.5692 H 0 0 0 0 0 0 2.8186 3.8921 3.0453 C 0 0 0 0 0 0 3.5151 4.5216 4.4267 S 0 0 0 0 0 0 -2.7781 4.2974 0.3490 C 0 0 0 0 0 0 -3.0474 5.4812 0.5489 O 0 0 0 0 0 0 -3.7171 3.3722 0.0197 N 0 0 0 0 0 0 -3.5442 1.9109 0.0962 C 0 0 0 0 0 0 -4.5453 1.2879 1.0875 C 0 0 0 0 0 0 -5.9974 1.6512 0.7063 C 0 0 0 0 0 0 -6.1334 3.1880 0.6247 C 0 0 0 0 0 0 -5.0863 3.7677 -0.3466 C 0 0 0 0 0 0 -6.8175 1.1479 1.7196 O 0 0 0 0 0 0 -8.2184 1.3685 1.5923 C 0 0 0 0 0 0 -6.3262 1.1318 -0.5516 O 0 0 0 0 0 0 -6.3096 -0.2843 -0.6984 C 0 0 0 0 0 0 2.4068 -1.6398 2.7838 H 0 0 0 0 0 0 1.3894 -0.6098 3.8225 H 0 0 0 0 0 0 1.1845 -0.5911 2.0752 H 0 0 0 0 0 0 3.3606 -1.2337 4.8946 H 0 0 0 0 0 0 5.2578 -1.0131 6.4221 H 0 0 0 0 0 0 6.9343 0.7956 6.0980 H 0 0 0 0 0 0 6.6844 2.3922 4.2279 H 0 0 0 0 0 0 5.1972 2.0218 1.4546 H 0 0 0 0 0 0 5.4623 3.3432 2.5045 H 0 0 0 0 0 0 1.1428 2.2596 -1.2627 H 0 0 0 0 0 0 -1.2421 2.9148 -1.4776 H 0 0 0 0 0 0 -1.0849 4.8009 2.4006 H 0 0 0 0 0 0 -3.6878 1.4886 -0.8991 H 0 0 0 0 0 0 -2.5473 1.6097 0.4126 H 0 0 0 0 0 0 -4.3547 1.6727 2.0904 H 0 0 0 0 0 0 -4.4275 0.2073 1.1531 H 0 0 0 0 0 0 -6.0015 3.6093 1.6222 H 0 0 0 0 0 0 -7.1318 3.4547 0.2796 H 0 0 0 0 0 0 -5.2096 4.8505 -0.3989 H 0 0 0 0 0 0 -5.2851 3.4070 -1.3566 H 0 0 0 0 0 0 -8.5963 1.0590 0.6174 H 0 0 0 0 0 0 -8.7407 0.7835 2.3490 H 0 0 0 0 0 0 -8.4826 2.4129 1.7563 H 0 0 0 0 0 0 -5.2961 -0.6838 -0.6892 H 0 0 0 0 0 0 -6.8927 -0.7857 0.0746 H 0 0 0 0 0 0 -6.7471 -0.5458 -1.6616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 21 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 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 46 1 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 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC03051951 > 17.2781 > 8.09142e-05 > 1 $$$$ ZINC03199268 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -3.9283 2.7401 1.3107 C 0 0 0 0 0 0 -2.8950 3.6969 1.3444 C 0 0 0 0 0 0 -1.6012 3.3527 0.9072 C 0 0 0 0 0 0 -1.3399 2.0497 0.4354 C 0 0 0 0 0 0 -2.3779 1.0836 0.4024 C 0 0 0 0 0 0 -3.6709 1.4362 0.8432 C 0 0 0 0 0 0 -2.0907 -0.3471 -0.0684 C 0 0 0 0 0 0 -0.9092 -0.4658 -1.0637 C 0 0 0 0 0 0 0.1911 0.4863 -0.7347 C 0 0 0 0 0 0 -0.0233 1.6525 -0.0539 C 0 0 0 0 0 0 1.1408 2.4030 0.1379 N 0 0 0 0 0 0 2.2144 1.8074 -0.3905 C 0 0 0 0 0 0 1.8685 0.2516 -1.1388 S 0 0 0 0 0 0 3.5282 2.3272 -0.3283 N 0 0 0 0 0 0 3.9346 3.5582 0.0187 C 0 0 0 0 0 0 3.2029 4.5251 0.2185 O 0 0 0 0 0 0 5.4271 3.7314 0.0360 C 0 0 0 0 0 0 6.2744 2.7145 0.5405 C 0 0 0 0 0 0 7.6713 2.9037 0.5698 C 0 0 0 0 0 0 8.2228 4.1142 0.1080 C 0 0 0 0 0 0 7.3914 5.1321 -0.3955 C 0 0 0 0 0 0 5.9948 4.9432 -0.4200 C 0 0 0 0 0 0 9.9974 4.3568 0.1565 S 0 0 0 0 0 0 10.6430 3.0359 0.1911 O 0 0 0 0 0 0 10.3597 5.3411 -0.8738 O 0 0 0 0 0 0 10.2602 5.1020 1.7017 N 0 0 0 0 0 0 9.9500 6.5338 1.8884 C 0 0 0 0 0 0 8.6285 6.7324 2.6538 C 0 0 0 0 0 0 8.6246 5.9488 3.9716 C 0 0 0 0 0 0 8.9003 4.4667 3.6925 C 0 0 0 0 0 0 10.2235 4.2806 2.9279 C 0 0 0 0 0 0 -4.9196 3.0066 1.6479 H 0 0 0 0 0 0 -3.0928 4.6962 1.7040 H 0 0 0 0 0 0 -0.8084 4.0875 0.9278 H 0 0 0 0 0 0 -4.4686 0.7078 0.8307 H 0 0 0 0 0 0 -2.9878 -0.8003 -0.4915 H 0 0 0 0 0 0 -1.8508 -0.9191 0.8286 H 0 0 0 0 0 0 -1.2705 -0.2263 -2.0643 H 0 0 0 0 0 0 -0.5432 -1.4920 -1.1040 H 0 0 0 0 0 0 4.2609 1.6930 -0.5953 H 0 0 0 0 0 0 5.8634 1.7918 0.9245 H 0 0 0 0 0 0 8.3266 2.1348 0.9535 H 0 0 0 0 0 0 7.8310 6.0537 -0.7494 H 0 0 0 0 0 0 5.3535 5.7310 -0.7922 H 0 0 0 0 0 0 10.7699 6.9937 2.4412 H 0 0 0 0 0 0 9.9139 7.0420 0.9240 H 0 0 0 0 0 0 7.7868 6.4162 2.0383 H 0 0 0 0 0 0 8.4750 7.7937 2.8527 H 0 0 0 0 0 0 7.6658 6.0663 4.4776 H 0 0 0 0 0 0 9.3862 6.3480 4.6426 H 0 0 0 0 0 0 8.0747 4.0420 3.1218 H 0 0 0 0 0 0 8.9369 3.9129 4.6314 H 0 0 0 0 0 0 10.3808 3.2293 2.6837 H 0 0 0 0 0 0 11.0616 4.5719 3.5621 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 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 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03199268 > 7.58903 > 9.2114e-05 > 1 $$$$ ZINC03221603 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.1654 0.5000 -1.4778 C 0 0 0 0 0 0 4.7402 1.8388 -1.9846 C 0 0 0 0 0 0 3.9083 2.7493 -1.3707 C 0 0 0 0 0 0 3.7008 3.9122 -2.1222 N 0 0 0 0 0 0 4.3499 3.8824 -3.2854 C 0 0 0 0 0 0 5.2876 2.4137 -3.5401 S 0 0 0 0 0 0 4.2237 4.9889 -4.1474 N 0 0 0 0 0 0 4.8073 5.1766 -5.3383 C 0 0 0 0 0 0 5.5102 4.3540 -5.9209 O 0 0 0 0 0 0 4.4802 6.4837 -5.9978 C 0 0 0 0 0 0 4.3692 7.6798 -5.2472 C 0 0 0 0 0 0 4.0891 8.9032 -5.8906 C 0 0 0 0 0 0 3.9301 8.9434 -7.2901 C 0 0 0 0 0 0 4.0561 7.7577 -8.0392 C 0 0 0 0 0 0 4.3273 6.5335 -7.4007 C 0 0 0 0 0 0 3.8779 7.8024 -9.8227 S 0 0 0 0 0 0 3.2602 6.5423 -10.2596 O 0 0 0 0 0 0 3.2992 9.0993 -10.2033 O 0 0 0 0 0 0 5.5172 7.7911 -10.3757 N 0 0 0 0 0 0 6.2742 6.5361 -10.2892 C 0 0 0 0 0 0 6.3121 9.0109 -10.1970 C 0 0 0 0 0 0 3.2344 2.6071 -0.0348 C 0 0 0 0 0 0 2.1262 1.5671 -0.0504 C 0 0 0 0 0 0 2.2354 0.3928 0.7417 C 0 0 0 0 0 0 1.2124 -0.5830 0.7315 C 0 0 0 0 0 0 0.0930 -0.3500 -0.0824 C 0 0 0 0 0 0 -0.0186 0.7896 -0.8511 C 0 0 0 0 0 0 0.9818 1.7740 -0.8593 C 0 0 0 0 0 0 -1.1892 0.7632 -1.5366 O 0 0 0 0 0 0 -1.8170 -0.4408 -1.1771 C 0 0 0 0 0 0 -1.0040 -1.1284 -0.2607 O 0 0 0 0 0 0 4.3257 -0.1957 -1.4794 H 0 0 0 0 0 0 5.9534 0.0740 -2.0995 H 0 0 0 0 0 0 5.5450 0.5703 -0.4586 H 0 0 0 0 0 0 3.6192 5.7225 -3.8207 H 0 0 0 0 0 0 4.5117 7.6740 -4.1754 H 0 0 0 0 0 0 4.0027 9.8129 -5.3132 H 0 0 0 0 0 0 3.7173 9.8749 -7.7951 H 0 0 0 0 0 0 4.4182 5.6356 -7.9967 H 0 0 0 0 0 0 7.1581 6.5732 -10.9261 H 0 0 0 0 0 0 6.5884 6.3457 -9.2627 H 0 0 0 0 0 0 5.6600 5.6984 -10.6228 H 0 0 0 0 0 0 6.5823 9.1399 -9.1487 H 0 0 0 0 0 0 7.2225 8.9721 -10.7954 H 0 0 0 0 0 0 5.7406 9.8838 -10.5158 H 0 0 0 0 0 0 2.8030 3.5581 0.2803 H 0 0 0 0 0 0 3.9704 2.3503 0.7273 H 0 0 0 0 0 0 3.1073 0.2323 1.3592 H 0 0 0 0 0 0 1.2850 -1.4805 1.3275 H 0 0 0 0 0 0 0.8792 2.6576 -1.4726 H 0 0 0 0 0 0 -1.9658 -1.0546 -2.0663 H 0 0 0 0 0 0 -2.7840 -0.2270 -0.7203 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 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 36 1 0 0 0 12 13 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 14 16 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 20 1 0 0 0 19 21 1 0 0 0 20 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 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 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03221603 > -2.54996 > 0.000121448 > 1 $$$$ ZINC03230507 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.9644 10.5975 6.4815 C 0 0 0 0 0 0 -0.4043 9.3274 6.1819 O 0 0 0 0 0 0 -0.0235 9.0757 4.8826 C 0 0 0 0 0 0 0.5111 7.8012 4.6107 C 0 0 0 0 0 0 0.9266 7.4537 3.3115 C 0 0 0 0 0 0 0.8043 8.3811 2.2583 C 0 0 0 0 0 0 0.2804 9.6634 2.5227 C 0 0 0 0 0 0 -0.1332 10.0096 3.8231 C 0 0 0 0 0 0 1.1915 8.0257 1.0227 N 0 0 0 0 0 0 0.4654 8.4325 -0.4867 S 0 0 0 0 0 0 0.8483 7.3297 -1.3815 O 0 0 0 0 0 0 0.8642 9.8201 -0.7626 O 0 0 0 0 0 0 -1.3035 8.3393 -0.1566 C 0 0 0 0 0 0 -2.0311 9.5446 -0.1255 C 0 0 0 0 0 0 -3.4096 9.5478 0.1552 C 0 0 0 0 0 0 -4.0592 8.3132 0.3987 C 0 0 0 0 0 0 -3.3362 7.1053 0.3663 C 0 0 0 0 0 0 -1.9470 7.1028 0.1004 C 0 0 0 0 0 0 -1.2011 5.8929 0.0515 N 0 0 0 0 0 0 -1.3052 4.8308 0.8658 C 0 0 0 0 0 0 -2.2186 4.6746 1.6734 O 0 0 0 0 0 0 -0.2791 3.7802 0.7095 C 0 0 0 0 0 0 -0.3253 2.4480 1.0566 C 0 0 0 0 0 0 0.9005 1.7842 0.7666 C 0 0 0 0 0 0 1.8375 2.5936 0.2372 C 0 0 0 0 0 0 1.2948 4.2300 0.0491 S 0 0 0 0 0 0 3.1219 1.9415 -0.0762 C 0 0 0 0 0 0 2.8205 0.4534 0.2477 C 0 0 0 0 0 0 1.4125 0.3952 0.9121 C 0 0 0 0 0 0 -4.0387 10.7727 0.1724 O 0 0 0 0 0 0 -5.4282 10.8091 0.4651 C 0 0 0 0 0 0 -1.8783 10.7745 5.9129 H 0 0 0 0 0 0 -1.2224 10.6361 7.5397 H 0 0 0 0 0 0 -0.2544 11.4023 6.2860 H 0 0 0 0 0 0 0.5988 7.0809 5.4107 H 0 0 0 0 0 0 1.3233 6.4643 3.1356 H 0 0 0 0 0 0 0.1997 10.3981 1.7345 H 0 0 0 0 0 0 -0.5285 11.0010 3.9804 H 0 0 0 0 0 0 1.8002 7.2266 0.9621 H 0 0 0 0 0 0 -1.5230 10.4787 -0.3144 H 0 0 0 0 0 0 -5.1156 8.2618 0.6144 H 0 0 0 0 0 0 -3.8632 6.1799 0.5505 H 0 0 0 0 0 0 -0.3871 5.8999 -0.5534 H 0 0 0 0 0 0 -1.1805 1.9556 1.4966 H 0 0 0 0 0 0 3.9169 2.3369 0.5570 H 0 0 0 0 0 0 3.4017 2.0871 -1.1202 H 0 0 0 0 0 0 3.5907 0.0055 0.8763 H 0 0 0 0 0 0 2.7983 -0.1148 -0.6831 H 0 0 0 0 0 0 1.4879 0.1193 1.9644 H 0 0 0 0 0 0 0.7647 -0.3300 0.4186 H 0 0 0 0 0 0 -6.0065 10.2565 -0.2766 H 0 0 0 0 0 0 -5.6373 10.4098 1.4584 H 0 0 0 0 0 0 -5.7726 11.8431 0.4469 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 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 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 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 40 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 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 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 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03230507 > 16.6177 > 8.88947e-05 > 1 $$$$ ZINC03245415 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -5.1610 12.5417 -1.0670 C 0 0 0 0 0 0 -4.7937 11.3429 -1.9488 C 0 0 0 0 0 0 -4.6557 10.0430 -1.1441 C 0 0 0 0 0 0 -4.2875 8.8405 -2.0283 C 0 0 0 0 0 0 -4.1755 7.6162 -1.2372 N 0 0 0 0 0 0 -5.2706 6.8073 -0.8777 C 0 0 0 0 0 0 -6.6361 6.9759 -1.1762 C 0 0 0 0 0 0 -7.5419 6.0070 -0.6877 C 0 0 0 0 0 0 -7.0822 4.9062 0.0772 C 0 0 0 0 0 0 -5.7070 4.7562 0.3680 C 0 0 0 0 0 0 -4.8199 5.7298 -0.1262 C 0 0 0 0 0 0 -3.3793 5.8506 0.0061 C 0 0 0 0 0 0 -2.6261 5.0125 0.6480 N 0 0 0 0 0 0 -1.2991 5.1865 0.7378 N 0 0 0 0 0 0 -0.4553 4.8662 -0.3281 C 0 0 0 0 0 0 0.8142 5.2321 -0.1487 C 0 0 0 0 0 0 1.1184 5.9420 1.4142 S 0 0 0 0 0 0 -0.6326 5.7094 1.8661 C 0 0 0 0 0 0 -1.0807 5.9967 3.0510 N 0 0 0 0 0 0 -2.4531 5.7628 3.4416 C 0 0 0 0 0 0 -0.9462 4.3142 -1.6050 C 0 0 0 0 0 0 -1.6101 3.0690 -1.6359 C 0 0 0 0 0 0 -2.0960 2.5582 -2.8557 C 0 0 0 0 0 0 -1.9340 3.2962 -4.0433 C 0 0 0 0 0 0 -1.2595 4.5377 -4.0102 C 0 0 0 0 0 0 -0.7573 5.0450 -2.7966 C 0 0 0 0 0 0 -1.0766 5.2464 -5.2147 N 0 0 0 0 0 0 -1.6832 4.8930 -6.3516 C 0 0 0 0 0 0 -1.4805 5.4902 -7.4045 O 0 0 0 0 0 0 -2.6905 3.7289 -6.2788 C 0 0 0 0 0 0 -2.3943 2.7857 -5.2352 O 0 0 0 0 0 0 -3.0307 7.1015 -0.7412 C 0 0 0 0 0 0 -1.9003 7.5708 -0.8960 O 0 0 0 0 0 0 -6.1131 12.3837 -0.5595 H 0 0 0 0 0 0 -4.4007 12.7193 -0.3055 H 0 0 0 0 0 0 -5.2501 13.4504 -1.6631 H 0 0 0 0 0 0 -3.8574 11.5532 -2.4680 H 0 0 0 0 0 0 -5.5534 11.2191 -2.7217 H 0 0 0 0 0 0 -5.5896 9.8405 -0.6179 H 0 0 0 0 0 0 -3.8913 10.1720 -0.3756 H 0 0 0 0 0 0 -3.3439 9.0337 -2.5424 H 0 0 0 0 0 0 -5.0317 8.6991 -2.8122 H 0 0 0 0 0 0 -6.9878 7.8170 -1.7564 H 0 0 0 0 0 0 -8.5972 6.1077 -0.8990 H 0 0 0 0 0 0 -7.7898 4.1756 0.4430 H 0 0 0 0 0 0 -5.3454 3.9221 0.9524 H 0 0 0 0 0 0 1.6134 5.1257 -0.8659 H 0 0 0 0 0 0 -2.5664 5.9449 4.5103 H 0 0 0 0 0 0 -3.1365 6.4409 2.9296 H 0 0 0 0 0 0 -2.7592 4.7306 3.2646 H 0 0 0 0 0 0 -1.7475 2.5077 -0.7225 H 0 0 0 0 0 0 -2.5984 1.6023 -2.8819 H 0 0 0 0 0 0 -0.2548 6.0018 -2.7635 H 0 0 0 0 0 0 -0.4640 6.0454 -5.2324 H 0 0 0 0 0 0 -2.7053 3.2041 -7.2342 H 0 0 0 0 0 0 -3.6892 4.1369 -6.1207 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 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 32 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 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 M END > ZINC03245415 > 81.5244 > 5.30641e-05 > 1 $$$$ ZINC03249839 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -0.1028 2.3656 2.7153 C 0 0 0 0 0 0 -1.0548 3.3971 2.8320 C 0 0 0 0 0 0 -0.9138 4.5768 2.0756 C 0 0 0 0 0 0 0.1805 4.7267 1.1994 C 0 0 0 0 0 0 0.3259 5.9059 0.4418 C 0 0 0 0 0 0 1.4306 6.0482 -0.4181 C 0 0 0 0 0 0 2.3911 5.0255 -0.5368 C 0 0 0 0 0 0 2.2434 3.8416 0.2134 C 0 0 0 0 0 0 1.1421 3.6898 1.0834 C 0 0 0 0 0 0 0.9940 2.5112 1.8432 C 0 0 0 0 0 0 1.6342 7.5823 -1.3160 S 0 0 0 0 0 0 2.8827 7.5559 -2.0922 O 0 0 0 0 0 0 0.3528 7.9582 -1.9289 O 0 0 0 0 0 0 1.8707 8.7275 -0.0560 N 0 0 0 0 0 0 2.6854 8.4975 1.0513 C 0 0 0 0 0 0 2.3980 8.6834 2.3893 C 0 0 0 0 0 0 3.4862 8.2793 3.2449 C 0 0 0 0 0 0 4.5762 7.8425 2.5332 C 0 0 0 0 0 0 4.3060 7.8971 0.8189 S 0 0 0 0 0 0 5.8623 7.3482 3.1098 C 0 0 0 0 0 0 5.9902 7.6893 4.6037 C 0 0 0 0 0 0 4.6622 7.4576 5.3479 C 0 0 0 0 0 0 3.5107 8.2962 4.7568 C 0 0 0 0 0 0 1.0701 9.1906 2.8605 C 0 0 0 0 0 0 0.0149 8.9316 2.2815 O 0 0 0 0 0 0 1.1223 10.0036 3.9169 N 0 0 0 0 0 0 -0.0251 10.5961 4.5781 C 0 0 0 0 0 0 0.4796 11.6585 5.5597 C 0 0 1 0 0 0 0.9311 12.4889 5.0134 H 0 0 0 0 0 0 -0.5827 12.2029 6.5104 C 0 0 0 0 0 0 0.2635 12.6428 7.6848 C 0 0 0 0 0 0 1.3179 11.5411 7.7420 C 0 0 0 0 0 0 1.4899 11.0978 6.3977 O 0 0 0 0 0 0 -0.2136 1.4610 3.2956 H 0 0 0 0 0 0 -1.8951 3.2838 3.5016 H 0 0 0 0 0 0 -1.6473 5.3648 2.1708 H 0 0 0 0 0 0 -0.3874 6.7137 0.5223 H 0 0 0 0 0 0 3.2372 5.1610 -1.1949 H 0 0 0 0 0 0 2.9811 3.0577 0.1226 H 0 0 0 0 0 0 1.7193 1.7147 1.7618 H 0 0 0 0 0 0 0.9913 9.1723 0.1659 H 0 0 0 0 0 0 5.9090 6.2662 2.9805 H 0 0 0 0 0 0 6.7078 7.7599 2.5572 H 0 0 0 0 0 0 6.7981 7.1125 5.0550 H 0 0 0 0 0 0 6.2666 8.7396 4.7070 H 0 0 0 0 0 0 4.4050 6.4000 5.2723 H 0 0 0 0 0 0 4.7730 7.6703 6.4117 H 0 0 0 0 0 0 3.6209 9.3239 5.1053 H 0 0 0 0 0 0 2.5656 7.9354 5.1651 H 0 0 0 0 0 0 2.0204 10.1938 4.3363 H 0 0 0 0 0 0 -0.7066 11.0381 3.8489 H 0 0 0 0 0 0 -0.5712 9.8107 5.1028 H 0 0 0 0 0 0 -1.1693 13.0123 6.0745 H 0 0 0 0 0 0 -1.2671 11.4119 6.8208 H 0 0 0 0 0 0 0.7356 13.6025 7.4695 H 0 0 0 0 0 0 -0.3015 12.7402 8.6124 H 0 0 0 0 0 0 2.2583 11.8862 8.1729 H 0 0 0 0 0 0 0.9602 10.7020 8.3403 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 40 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 41 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 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 42 1 0 0 0 20 43 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 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03249839 > 28_R_33_27_30_29 > 3.56897 > 9.45697e-05 > 1 > 28_R_33_27_30_29 $$$$ ZINC03255983 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 9.5065 13.5741 -1.5415 C 0 0 0 0 0 0 9.5013 13.0376 0.1947 S 0 0 0 0 0 0 8.7731 14.0497 0.9705 O 0 0 0 0 0 0 10.8795 12.6704 0.5457 O 0 0 0 0 0 0 8.5233 11.5389 0.1738 C 0 0 0 0 0 0 7.1267 11.6034 0.3435 C 0 0 0 0 0 0 6.3592 10.4183 0.2903 C 0 0 0 0 0 0 6.9666 9.1619 0.0680 C 0 0 0 0 0 0 8.3842 9.1309 -0.1066 C 0 0 0 0 0 0 9.1592 10.3058 -0.0560 C 0 0 0 0 0 0 8.9113 7.4720 -0.3715 S 0 0 0 0 0 0 7.2167 6.9666 -0.2308 C 0 0 0 0 0 0 6.3190 7.9324 -0.0058 N 0 0 0 0 0 0 6.7241 5.6490 -0.3300 N 0 0 0 0 0 0 7.3908 4.5133 -0.5828 C 0 0 0 0 0 0 8.6003 4.4410 -0.7898 O 0 0 0 0 0 0 6.5452 3.2383 -0.6123 C 0 0 0 0 0 0 5.1765 3.5636 -0.3668 O 0 0 0 0 0 0 4.2556 2.5413 -0.3500 C 0 0 0 0 0 0 4.5780 1.1753 -0.5686 C 0 0 0 0 0 0 3.5677 0.1944 -0.5333 C 0 0 0 0 0 0 2.2479 0.5944 -0.2787 C 0 0 0 0 0 0 1.8805 1.9478 -0.0546 C 0 0 0 0 0 0 2.9156 2.9089 -0.0972 C 0 0 0 0 0 0 0.4618 1.9383 0.1621 C 0 0 0 0 0 0 0.0833 0.6268 0.0689 C 0 0 0 0 0 0 1.1276 -0.2107 -0.2061 O 0 0 0 0 0 0 -1.2955 0.0818 0.1998 C 0 0 0 0 0 0 -2.2531 1.1611 0.7550 C 0 0 0 0 0 0 -1.9644 2.5776 0.1948 C 0 0 0 0 0 0 -0.5091 3.0450 0.4414 C 0 0 0 0 0 0 8.4827 13.7632 -1.8549 H 0 0 0 0 0 0 10.0935 14.4872 -1.6113 H 0 0 0 0 0 0 9.9563 12.7935 -2.1503 H 0 0 0 0 0 0 6.6550 12.5604 0.5211 H 0 0 0 0 0 0 5.2894 10.4593 0.4272 H 0 0 0 0 0 0 10.2331 10.2717 -0.1762 H 0 0 0 0 0 0 5.7312 5.5262 -0.1948 H 0 0 0 0 0 0 6.9224 2.5548 0.1498 H 0 0 0 0 0 0 6.6607 2.7683 -1.5901 H 0 0 0 0 0 0 5.5898 0.8530 -0.7654 H 0 0 0 0 0 0 3.7915 -0.8481 -0.6972 H 0 0 0 0 0 0 2.6683 3.9452 0.0688 H 0 0 0 0 0 0 -1.6393 -0.2412 -0.7832 H 0 0 0 0 0 0 -1.3000 -0.8012 0.8395 H 0 0 0 0 0 0 -3.2893 0.8734 0.5757 H 0 0 0 0 0 0 -2.1320 1.2028 1.8382 H 0 0 0 0 0 0 -2.1486 2.5611 -0.8804 H 0 0 0 0 0 0 -2.6641 3.3043 0.6094 H 0 0 0 0 0 0 -0.4035 3.3642 1.4790 H 0 0 0 0 0 0 -0.2878 3.9191 -0.1722 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 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 35 1 0 0 0 7 8 1 0 0 0 7 36 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 37 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 38 1 0 0 0 15 16 2 0 0 0 15 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03255983 > -33.6415 > 8.34981e-05 > 1 $$$$ ZINC03281312 3D Structure written by MMmdl. 59 64 0 0 1 0 999 V2000 1.0649 5.7988 2.8964 C 0 0 0 0 0 0 0.1993 5.3326 1.7086 C 0 0 1 0 0 0 0.6385 4.3924 1.3928 H 0 0 0 0 0 0 -1.2668 4.9956 2.0956 C 0 0 1 0 0 0 -1.6999 5.8626 2.5951 H 0 0 0 0 0 0 -2.1668 4.5927 0.8974 C 0 0 0 0 0 0 -2.7230 3.2188 1.3108 C 0 0 2 0 0 0 -3.1177 2.6383 0.4759 H 0 0 0 0 0 0 -3.7215 3.3932 2.4665 C 0 0 0 0 0 0 -2.8064 3.7491 3.6526 C 0 0 0 0 0 0 -1.4049 3.7534 3.0121 C 0 0 1 0 0 0 -0.6080 3.6387 3.7463 H 0 0 0 0 0 0 -1.5258 2.6014 2.0180 C 0 0 0 0 0 0 0.2854 6.2584 0.5697 N 0 0 0 0 0 0 0.7145 6.0096 -0.6949 C 0 0 0 0 0 0 0.5979 7.0652 -1.5056 N 0 0 0 0 0 0 0.1005 8.0826 -0.7356 N 0 0 0 0 0 0 -0.0786 7.5590 0.4760 C 0 0 0 0 0 0 -0.6952 8.5151 1.8273 S 0 0 0 0 0 0 -2.1079 9.2863 0.9822 C 0 0 0 0 0 0 -3.2887 8.3284 0.8799 C 0 0 0 0 0 0 -3.6664 7.9393 -0.2209 O 0 0 0 0 0 0 -3.8196 7.9539 2.0568 N 0 0 0 0 0 0 -4.9247 7.1042 2.3353 C 0 0 0 0 0 0 -5.8487 6.6532 1.3479 C 0 0 0 0 0 0 -6.9270 5.8081 1.6960 C 0 0 0 0 0 0 -7.0601 5.4326 3.0406 C 0 0 0 0 0 0 -6.1777 5.8728 4.0031 C 0 0 0 0 0 0 -5.1011 6.7152 3.6861 C 0 0 0 0 0 0 -6.5290 5.3630 5.2107 O 0 0 0 0 0 0 -7.6702 4.5774 4.9773 C 0 0 0 0 0 0 -7.9949 4.6326 3.6120 O 0 0 0 0 0 0 1.2160 4.7377 -1.2137 C 0 0 0 0 0 0 1.0300 4.1079 -2.4138 C 0 0 0 0 0 0 1.7727 2.8955 -2.3587 C 0 0 0 0 0 0 2.3685 2.8771 -1.1299 C 0 0 0 0 0 0 2.0438 3.9939 -0.4226 O 0 0 0 0 0 0 1.2065 4.9992 3.6227 H 0 0 0 0 0 0 2.0582 6.1005 2.5621 H 0 0 0 0 0 0 0.6229 6.6389 3.4298 H 0 0 0 0 0 0 -1.6009 4.4854 -0.0276 H 0 0 0 0 0 0 -2.9597 5.3169 0.7078 H 0 0 0 0 0 0 -4.4581 4.1670 2.2550 H 0 0 0 0 0 0 -4.2622 2.4661 2.6612 H 0 0 0 0 0 0 -3.0627 4.7055 4.1082 H 0 0 0 0 0 0 -2.8757 2.9859 4.4289 H 0 0 0 0 0 0 -1.7505 1.6431 2.4902 H 0 0 0 0 0 0 -0.6562 2.4799 1.3701 H 0 0 0 0 0 0 -2.4182 10.1636 1.5490 H 0 0 0 0 0 0 -1.8290 9.6484 -0.0077 H 0 0 0 0 0 0 -3.3259 8.3073 2.8617 H 0 0 0 0 0 0 -5.7554 6.9419 0.3122 H 0 0 0 0 0 0 -7.6262 5.4596 0.9507 H 0 0 0 0 0 0 -4.4262 7.0374 4.4647 H 0 0 0 0 0 0 -7.4683 3.5444 5.2631 H 0 0 0 0 0 0 -8.5047 4.9583 5.5674 H 0 0 0 0 0 0 0.4287 4.4867 -3.2279 H 0 0 0 0 0 0 1.8642 2.1374 -3.1232 H 0 0 0 0 0 0 3.0256 2.1836 -0.6242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 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 41 1 0 0 0 6 42 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 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 18 1 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 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 M END > ZINC03281312 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 65.9155 > 0.000104339 > 1 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 $$$$ ZINC03336529 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.7649 4.9124 9.7282 C 0 0 0 0 0 0 -3.2722 6.3022 9.9986 C 0 0 0 0 0 0 -3.5043 6.8011 11.2643 C 0 0 0 0 0 0 -4.0903 8.4403 11.2917 S 0 0 0 0 0 0 -4.0462 8.5244 9.5440 C 0 0 0 0 0 0 -3.5845 7.2988 8.9782 C 0 0 0 0 0 0 -3.5359 7.3319 7.5604 C 0 0 0 0 0 0 -3.8989 8.4285 6.8698 N 0 0 0 0 0 0 -4.3086 9.4951 7.5477 C 0 0 0 0 0 0 -4.4170 9.6438 8.8627 N 0 0 0 0 0 0 -3.0039 5.9587 6.5823 S 0 0 0 0 0 0 -3.1163 6.5041 4.8438 C 0 0 0 0 0 0 -2.6966 5.4562 3.8136 C 0 0 0 0 0 0 -2.5904 5.7863 2.6351 O 0 0 0 0 0 0 -2.4533 4.2179 4.2774 N 0 0 0 0 0 0 -2.0506 3.0542 3.5711 C 0 0 0 0 0 0 -2.3022 2.8577 2.1904 C 0 0 0 0 0 0 -1.8908 1.6687 1.5559 C 0 0 0 0 0 0 -1.2278 0.6734 2.2976 C 0 0 0 0 0 0 -0.9917 0.8490 3.6742 C 0 0 0 0 0 0 -1.4069 2.0365 4.3091 C 0 0 0 0 0 0 -0.6888 -0.8333 1.4875 S 0 0 0 0 0 0 -1.5481 -1.0714 0.3188 O 0 0 0 0 0 0 -0.4918 -1.8697 2.5116 O 0 0 0 0 0 0 0.8752 -0.4128 0.8893 N 0 0 0 0 0 0 1.0260 0.4646 -0.2745 C 0 0 0 0 0 0 2.2178 1.3640 0.0612 C 0 0 0 0 0 0 3.0555 0.5123 1.0114 C 0 0 0 0 0 0 2.0102 -0.2748 1.8036 C 0 0 0 0 0 0 -3.3049 6.0861 12.5617 C 0 0 0 0 0 0 -3.4733 4.3454 9.1237 H 0 0 0 0 0 0 -1.8160 4.9369 9.1918 H 0 0 0 0 0 0 -2.5985 4.3407 10.6409 H 0 0 0 0 0 0 -4.5895 10.3518 6.9526 H 0 0 0 0 0 0 -2.4934 7.3891 4.7102 H 0 0 0 0 0 0 -4.1426 6.8041 4.6306 H 0 0 0 0 0 0 -2.5130 4.1442 5.2831 H 0 0 0 0 0 0 -2.8182 3.6018 1.6012 H 0 0 0 0 0 0 -2.0846 1.5122 0.5048 H 0 0 0 0 0 0 -0.4948 0.0692 4.2329 H 0 0 0 0 0 0 -1.2190 2.1593 5.3660 H 0 0 0 0 0 0 1.2239 -0.1514 -1.1527 H 0 0 0 0 0 0 0.1182 1.0373 -0.4662 H 0 0 0 0 0 0 1.8696 2.2604 0.5766 H 0 0 0 0 0 0 2.7699 1.6798 -0.8247 H 0 0 0 0 0 0 3.7116 1.1056 1.6490 H 0 0 0 0 0 0 3.6776 -0.1770 0.4384 H 0 0 0 0 0 0 1.6991 0.2809 2.6886 H 0 0 0 0 0 0 2.3670 -1.2544 2.1254 H 0 0 0 0 0 0 -3.5678 6.7196 13.4095 H 0 0 0 0 0 0 -3.9262 5.1917 12.6116 H 0 0 0 0 0 0 -2.2641 5.7855 12.6834 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 11 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 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 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 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 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03336529 > -41.1369 > 7.46217e-05 > 1 $$$$ ZINC03350096 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 5.8869 1.2154 3.7018 C 0 0 0 0 0 0 5.8309 1.0729 2.3053 C 0 0 0 0 0 0 5.8744 2.2101 1.4771 C 0 0 0 0 0 0 5.9630 3.5149 2.0219 C 0 0 0 0 0 0 6.0577 3.6375 3.4360 C 0 0 0 0 0 0 6.0075 2.4973 4.2649 C 0 0 0 0 0 0 6.2501 4.9979 4.0726 C 0 0 0 0 0 0 7.0213 5.9003 3.1157 C 0 0 0 0 0 0 6.3087 5.9395 1.7598 C 0 0 0 0 0 0 5.9731 4.6184 1.2169 N 0 0 0 0 0 0 5.3507 4.6711 -0.4247 S 0 0 0 0 0 0 6.2475 3.8319 -1.2339 O 0 0 0 0 0 0 5.1506 6.0923 -0.7484 O 0 0 0 0 0 0 3.7398 3.8943 -0.2974 C 0 0 0 0 0 0 2.7583 4.4782 0.5242 C 0 0 0 0 0 0 1.4960 3.8632 0.6472 C 0 0 0 0 0 0 1.2133 2.6612 -0.0416 C 0 0 0 0 0 0 2.2022 2.0968 -0.8851 C 0 0 0 0 0 0 3.4657 2.7104 -1.0093 C 0 0 0 0 0 0 -0.1433 2.0281 0.0977 C 0 0 0 0 0 0 -1.1351 2.7321 0.2736 O 0 0 0 0 0 0 -0.1245 0.6861 0.1077 N 0 0 0 0 0 0 -1.2033 -0.2253 0.1773 C 0 0 0 0 0 0 -2.4928 0.1146 0.0820 N 0 0 0 0 0 0 -3.3308 -0.9971 0.1679 C 0 0 0 0 0 0 -2.6637 -2.1852 0.3143 C 0 0 0 0 0 0 -0.9373 -1.9561 0.3640 S 0 0 0 0 0 0 -3.3276 -3.5172 0.4265 C 0 0 0 0 0 0 -4.8292 -3.3715 0.7520 C 0 0 0 0 0 0 -5.4997 -2.2473 -0.0718 C 0 0 0 0 0 0 -4.8236 -0.8717 0.1282 C 0 0 0 0 0 0 5.8565 0.3431 4.3390 H 0 0 0 0 0 0 5.7626 0.0890 1.8649 H 0 0 0 0 0 0 5.8522 2.0502 0.4113 H 0 0 0 0 0 0 6.0744 2.6015 5.3381 H 0 0 0 0 0 0 5.2710 5.4230 4.2954 H 0 0 0 0 0 0 6.7879 4.9043 5.0165 H 0 0 0 0 0 0 7.1224 6.9054 3.5262 H 0 0 0 0 0 0 8.0323 5.5119 2.9827 H 0 0 0 0 0 0 6.9375 6.4693 1.0421 H 0 0 0 0 0 0 5.3867 6.5159 1.8468 H 0 0 0 0 0 0 2.9835 5.3928 1.0532 H 0 0 0 0 0 0 0.7387 4.3143 1.2744 H 0 0 0 0 0 0 1.9988 1.2019 -1.4556 H 0 0 0 0 0 0 4.2256 2.2856 -1.6497 H 0 0 0 0 0 0 0.7898 0.2715 0.0671 H 0 0 0 0 0 0 -3.2111 -4.0482 -0.5189 H 0 0 0 0 0 0 -2.8351 -4.1248 1.1865 H 0 0 0 0 0 0 -4.9398 -3.1327 1.8108 H 0 0 0 0 0 0 -5.3408 -4.3224 0.5989 H 0 0 0 0 0 0 -6.5632 -2.1782 0.1583 H 0 0 0 0 0 0 -5.4331 -2.5161 -1.1268 H 0 0 0 0 0 0 -5.1683 -0.4342 1.0655 H 0 0 0 0 0 0 -5.1323 -0.1837 -0.6595 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 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 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 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 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 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03350096 > 6.59581 > 9.22053e-05 > 1 $$$$ ZINC03350101 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.1103 2.4579 1.1429 C 0 0 0 0 0 0 0.0225 1.7174 0.6116 O 0 0 0 0 0 0 0.1677 0.3571 0.4318 C 0 0 0 0 0 0 1.3876 -0.3278 0.6693 C 0 0 0 0 0 0 1.4823 -1.7215 0.4857 C 0 0 0 0 0 0 0.3623 -2.4645 0.0516 C 0 0 0 0 0 0 -0.8549 -1.7927 -0.1807 C 0 0 0 0 0 0 -0.9523 -0.3983 0.0021 C 0 0 0 0 0 0 -2.5506 0.3836 -0.3005 S 0 0 0 0 0 0 -2.3523 1.5453 -1.1823 O 0 0 0 0 0 0 -3.5459 -0.6452 -0.6407 O 0 0 0 0 0 0 -3.0447 1.0026 1.2652 N 0 0 0 0 0 0 -3.6389 2.3350 1.3039 C 0 0 0 0 0 0 -2.7708 3.2662 2.1540 C 0 0 0 0 0 0 -2.6098 2.7055 3.5745 C 0 0 0 0 0 0 -2.5456 1.1831 3.6171 C 0 0 0 0 0 0 -2.7944 0.4020 2.4551 C 0 0 0 0 0 0 -2.7876 -1.0073 2.5674 C 0 0 0 0 0 0 -2.4980 -1.6315 3.7947 C 0 0 0 0 0 0 -2.2260 -0.8526 4.9334 C 0 0 0 0 0 0 -2.2575 0.5512 4.8448 C 0 0 0 0 0 0 0.4316 -3.9544 -0.1123 C 0 0 0 0 0 0 -0.5370 -4.6487 0.1855 O 0 0 0 0 0 0 1.5697 -4.3931 -0.6714 N 0 0 0 0 0 0 1.9866 -5.7206 -0.9214 C 0 0 0 0 0 0 1.4053 -6.8071 -0.4027 N 0 0 0 0 0 0 2.0414 -7.9800 -0.8092 C 0 0 0 0 0 0 3.1227 -7.7712 -1.6248 C 0 0 0 0 0 0 3.3949 -6.0753 -1.9172 S 0 0 0 0 0 0 3.9746 -8.8580 -2.1912 C 0 0 0 0 0 0 3.7487 -10.1932 -1.4510 C 0 0 0 0 0 0 2.2513 -10.4600 -1.1703 C 0 0 0 0 0 0 1.5835 -9.3316 -0.3517 C 0 0 0 0 0 0 0.8120 3.5000 1.2559 H 0 0 0 0 0 0 1.3996 2.0900 2.1283 H 0 0 0 0 0 0 1.9732 2.4340 0.4762 H 0 0 0 0 0 0 2.2695 0.1944 1.0070 H 0 0 0 0 0 0 2.4183 -2.2154 0.7052 H 0 0 0 0 0 0 -1.7269 -2.3503 -0.4941 H 0 0 0 0 0 0 -3.7767 2.7526 0.3072 H 0 0 0 0 0 0 -4.6400 2.2551 1.7293 H 0 0 0 0 0 0 -3.1795 4.2765 2.1817 H 0 0 0 0 0 0 -1.7913 3.3433 1.6815 H 0 0 0 0 0 0 -3.4664 3.0084 4.1773 H 0 0 0 0 0 0 -1.7238 3.1286 4.0481 H 0 0 0 0 0 0 -3.0148 -1.6291 1.7140 H 0 0 0 0 0 0 -2.4919 -2.7101 3.8594 H 0 0 0 0 0 0 -2.0079 -1.3322 5.8768 H 0 0 0 0 0 0 -2.0673 1.1441 5.7274 H 0 0 0 0 0 0 2.2050 -3.6755 -0.9732 H 0 0 0 0 0 0 3.7287 -8.9822 -3.2464 H 0 0 0 0 0 0 5.0275 -8.5775 -2.1490 H 0 0 0 0 0 0 4.1896 -11.0152 -2.0161 H 0 0 0 0 0 0 4.2759 -10.1620 -0.4963 H 0 0 0 0 0 0 1.7376 -10.5426 -2.1291 H 0 0 0 0 0 0 2.1142 -11.4179 -0.6682 H 0 0 0 0 0 0 0.4979 -9.4131 -0.4168 H 0 0 0 0 0 0 1.8346 -9.4545 0.7021 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 3 8 2 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 22 1 0 0 0 7 8 1 0 0 0 7 39 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 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 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 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03350101 > 18.6102 > 8.08701e-05 > 1 $$$$ ZINC03353902 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4562 5.6087 -2.5717 C 0 0 0 0 0 0 3.2522 4.7182 -1.7115 N 0 0 2 0 0 0 3.8776 3.5353 -2.3406 C 0 0 0 0 0 0 5.1468 3.9367 -3.1166 C 0 0 0 0 0 0 5.8295 2.7020 -3.7287 C 0 0 0 0 0 0 4.8586 1.9048 -4.6167 C 0 0 0 0 0 0 3.5857 1.5150 -3.8458 C 0 0 0 0 0 0 2.8993 2.7523 -3.2456 C 0 0 0 0 0 0 2.8831 4.6688 -0.0195 S 0 0 0 0 0 0 2.4216 6.0088 0.3725 O 0 0 0 0 0 0 4.0126 4.0270 0.6682 O 0 0 0 0 0 0 1.4778 3.5606 0.0378 C 0 0 0 0 0 0 1.6699 2.1907 0.2917 C 0 0 0 0 0 0 0.5562 1.3291 0.3171 C 0 0 0 0 0 0 -0.7439 1.8301 0.0936 C 0 0 0 0 0 0 -0.9368 3.2162 -0.1542 C 0 0 0 0 0 0 0.1868 4.0743 -0.1802 C 0 0 0 0 0 0 -2.2944 3.7929 -0.4275 C 0 0 0 0 0 0 -3.0054 3.3268 -1.3134 O 0 0 0 0 0 0 -2.6063 4.8485 0.3455 N 0 0 0 0 0 0 -3.7852 5.6444 0.3568 C 0 0 0 0 0 0 -3.7129 6.8867 1.0423 C 0 0 0 0 0 0 -4.8343 7.7429 1.1223 C 0 0 0 0 0 0 -6.0234 7.3228 0.5091 C 0 0 0 0 0 0 -6.1086 6.1156 -0.1506 C 0 0 0 0 0 0 -5.0103 5.2460 -0.2458 C 0 0 0 0 0 0 -7.3641 5.9546 -0.6406 O 0 0 0 0 0 0 -8.0729 7.1089 -0.2702 C 0 0 0 0 0 0 -7.2200 7.9594 0.4528 O 0 0 0 0 0 0 -2.0620 0.7137 0.1761 Cl 0 0 0 0 0 0 2.3727 6.5957 -2.1154 H 0 0 0 0 0 0 2.9218 5.7387 -3.5478 H 0 0 0 0 0 0 1.4512 5.2105 -2.7104 H 0 0 0 0 0 0 4.1976 2.8618 -1.5438 H 0 0 0 0 0 0 4.9064 4.6436 -3.9105 H 0 0 0 0 0 0 5.8425 4.4476 -2.4493 H 0 0 0 0 0 0 6.2053 2.0610 -2.9298 H 0 0 0 0 0 0 6.6998 3.0093 -4.3096 H 0 0 0 0 0 0 5.3526 1.0094 -4.9965 H 0 0 0 0 0 0 4.5898 2.5003 -5.4905 H 0 0 0 0 0 0 3.8393 0.8137 -3.0495 H 0 0 0 0 0 0 2.8953 0.9915 -4.5082 H 0 0 0 0 0 0 2.0197 2.4436 -2.6802 H 0 0 0 0 0 0 2.5397 3.3783 -4.0625 H 0 0 0 0 0 0 2.6673 1.8110 0.4620 H 0 0 0 0 0 0 0.6962 0.2757 0.5134 H 0 0 0 0 0 0 0.0761 5.1294 -0.3871 H 0 0 0 0 0 0 -1.8870 5.1248 0.9938 H 0 0 0 0 0 0 -2.7917 7.2003 1.5115 H 0 0 0 0 0 0 -4.7835 8.6900 1.6385 H 0 0 0 0 0 0 -5.1321 4.3061 -0.7625 H 0 0 0 0 0 0 -8.9258 6.8309 0.3502 H 0 0 0 0 0 0 -8.4295 7.6214 -1.1646 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 9 1 0 0 0 3 8 1 0 0 0 3 4 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 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 8 44 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 45 1 0 0 0 14 15 1 0 0 0 14 46 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 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03353902 > 18.4639 > 7.71405e-05 > 1 > 2_R_9_3_1 $$$$ ZINC03354785 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.6011 1.2247 0.1915 C 0 0 0 0 0 0 1.2080 1.7517 0.0599 C 0 0 0 0 0 0 0.0237 1.0865 -0.0859 C 0 0 0 0 0 0 -1.0077 2.0616 -0.1550 C 0 0 0 0 0 0 -0.4457 3.3090 -0.0646 C 0 0 0 0 0 0 0.9263 3.1131 0.0741 N 0 0 0 0 0 0 1.8884 4.1309 0.2187 C 0 0 0 0 0 0 2.4075 4.7817 -0.9197 C 0 0 0 0 0 0 3.3527 5.8173 -0.7702 C 0 0 0 0 0 0 3.7685 6.2068 0.5196 C 0 0 0 0 0 0 3.2365 5.5543 1.6503 C 0 0 0 0 0 0 2.3123 4.5048 1.5067 C 0 0 0 0 0 0 3.7370 6.0570 3.2916 S 0 0 0 0 0 0 3.6588 4.8864 4.1769 O 0 0 0 0 0 0 4.9816 6.8309 3.1780 O 0 0 0 0 0 0 2.4966 7.1573 3.7850 N 0 0 0 0 0 0 2.4410 8.4959 3.1742 C 0 0 0 0 0 0 1.3462 8.5601 2.0938 C 0 0 0 0 0 0 0.0988 8.1508 2.6400 O 0 0 0 0 0 0 0.1276 6.8055 3.1006 C 0 0 0 0 0 0 1.1845 6.6353 4.2096 C 0 0 0 0 0 0 -1.0686 4.6747 -0.0898 C 0 0 0 0 0 0 -2.4291 1.7230 -0.3053 C 0 0 0 0 0 0 -2.9649 0.4861 -0.5776 C 0 0 0 0 0 0 -4.7047 0.5060 -0.6668 S 0 0 0 0 0 0 -4.6500 2.2250 -0.3239 C 0 0 0 0 0 0 -3.4215 2.7026 -0.1598 N 0 0 0 0 0 0 -5.7847 3.0055 -0.2203 N 0 0 0 0 0 0 -7.2000 2.7044 -0.2942 C 0 0 0 0 0 0 -7.7716 2.3673 1.0636 C 0 0 0 0 0 0 -8.7756 3.0384 1.6464 C 0 0 0 0 0 0 3.2471 1.6286 -0.5882 H 0 0 0 0 0 0 3.0282 1.4896 1.1591 H 0 0 0 0 0 0 2.6163 0.1380 0.1071 H 0 0 0 0 0 0 -0.0888 0.0135 -0.1289 H 0 0 0 0 0 0 2.0753 4.4839 -1.9044 H 0 0 0 0 0 0 3.7539 6.3134 -1.6425 H 0 0 0 0 0 0 4.4894 7.0016 0.6497 H 0 0 0 0 0 0 1.9190 4.0065 2.3808 H 0 0 0 0 0 0 2.2241 9.2243 3.9561 H 0 0 0 0 0 0 3.4120 8.7690 2.7597 H 0 0 0 0 0 0 1.5989 7.9391 1.2339 H 0 0 0 0 0 0 1.2489 9.5810 1.7238 H 0 0 0 0 0 0 0.3165 6.1355 2.2637 H 0 0 0 0 0 0 -0.8587 6.5453 3.4855 H 0 0 0 0 0 0 1.2646 5.5905 4.5116 H 0 0 0 0 0 0 0.8680 7.1859 5.0959 H 0 0 0 0 0 0 -1.7332 4.7741 -0.9481 H 0 0 0 0 0 0 -1.6635 4.8383 0.8088 H 0 0 0 0 0 0 -0.3360 5.4775 -0.1554 H 0 0 0 0 0 0 -2.4332 -0.4379 -0.7336 H 0 0 0 0 0 0 -5.5723 3.9530 0.0533 H 0 0 0 0 0 0 -7.7267 3.5590 -0.7210 H 0 0 0 0 0 0 -7.3619 1.8622 -0.9685 H 0 0 0 0 0 0 -7.3282 1.5245 1.5757 H 0 0 0 0 0 0 -9.1447 2.7502 2.6198 H 0 0 0 0 0 0 -9.2420 3.8839 1.1623 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 22 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 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 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 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03354785 > -35.0686 > 0.000129978 > 1 $$$$ ZINC03358504 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7167 0.2729 -1.3838 C 0 0 0 0 0 0 0.9867 -0.6742 -0.5362 N 0 0 0 0 0 0 0.7183 -1.9072 -1.0357 C 0 0 0 0 0 0 1.4022 -2.5829 -2.0712 C 0 0 0 0 0 0 0.9586 -3.8662 -2.4633 C 0 0 0 0 0 0 -0.1526 -4.4702 -1.8298 C 0 0 0 0 0 0 -0.8317 -3.7978 -0.7918 C 0 0 0 0 0 0 -0.3715 -2.5234 -0.4220 C 0 0 0 0 0 0 -1.0297 -1.5362 0.8351 S 0 0 0 0 0 0 0.2623 -0.2808 0.6165 C 0 0 0 0 0 0 0.4216 0.7216 1.4247 N 0 0 0 0 0 0 1.5797 1.3997 1.2433 N 0 0 0 0 0 0 1.9049 2.5393 1.8690 C 0 0 0 0 0 0 1.1555 3.1616 2.6186 O 0 0 0 0 0 0 3.2615 3.0798 1.5286 C 0 0 0 0 0 0 4.3794 2.2275 1.4005 C 0 0 0 0 0 0 5.6535 2.7600 1.1224 C 0 0 0 0 0 0 5.8430 4.1585 0.9716 C 0 0 0 0 0 0 4.7135 5.0078 1.1062 C 0 0 0 0 0 0 3.4408 4.4695 1.3836 C 0 0 0 0 0 0 4.8229 6.8028 0.9292 S 0 0 0 0 0 0 5.9185 7.1500 0.0122 O 0 0 0 0 0 0 3.4700 7.3204 0.6732 O 0 0 0 0 0 0 5.2721 7.3592 2.5054 N 0 0 0 0 0 0 4.2765 7.3148 3.5908 C 0 0 0 0 0 0 4.5172 6.1050 4.5122 C 0 0 0 0 0 0 5.8587 6.1124 4.9853 O 0 0 0 0 0 0 6.7999 6.0024 3.9250 C 0 0 0 0 0 0 6.6643 7.1934 2.9572 C 0 0 0 0 0 0 7.0809 4.7209 0.7381 O 0 0 0 0 0 0 8.1869 3.8690 0.4803 C 0 0 0 0 0 0 2.7772 0.2823 -1.1318 H 0 0 0 0 0 0 1.6225 0.0234 -2.4409 H 0 0 0 0 0 0 1.3192 1.2844 -1.2862 H 0 0 0 0 0 0 2.2569 -2.1414 -2.5618 H 0 0 0 0 0 0 1.4739 -4.3925 -3.2544 H 0 0 0 0 0 0 -0.4812 -5.4525 -2.1385 H 0 0 0 0 0 0 -1.6777 -4.2475 -0.2926 H 0 0 0 0 0 0 2.2224 0.9886 0.5868 H 0 0 0 0 0 0 4.2740 1.1609 1.5420 H 0 0 0 0 0 0 6.4791 2.0688 1.0491 H 0 0 0 0 0 0 2.5940 5.1333 1.4926 H 0 0 0 0 0 0 4.3565 8.2346 4.1707 H 0 0 0 0 0 0 3.2647 7.2949 3.1841 H 0 0 0 0 0 0 4.3062 5.1662 3.9994 H 0 0 0 0 0 0 3.8425 6.1500 5.3675 H 0 0 0 0 0 0 6.6637 5.0521 3.4109 H 0 0 0 0 0 0 7.8044 5.9826 4.3482 H 0 0 0 0 0 0 7.3328 7.0767 2.1034 H 0 0 0 0 0 0 6.9711 8.1083 3.4645 H 0 0 0 0 0 0 9.0589 4.4785 0.2430 H 0 0 0 0 0 0 8.4363 3.2649 1.3534 H 0 0 0 0 0 0 8.0000 3.2164 -0.3736 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 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 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 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 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 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 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03358504 > 38.4819 > 6.24479e-05 > 1 $$$$ ZINC03379852 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -4.6456 -0.8661 3.6002 C 0 0 0 0 0 0 -3.3752 -0.3204 2.9816 C 0 0 0 0 0 0 -2.3096 0.0947 3.8030 C 0 0 0 0 0 0 -1.1294 0.6024 3.2267 C 0 0 0 0 0 0 -0.9950 0.7081 1.8225 C 0 0 0 0 0 0 -2.0731 0.2858 1.0053 C 0 0 0 0 0 0 -3.2536 -0.2222 1.5820 C 0 0 0 0 0 0 0.2806 1.2512 1.2624 C 0 0 0 0 0 0 1.2329 1.5761 1.9772 O 0 0 0 0 0 0 0.3882 1.4569 -0.2673 C 0 0 1 0 0 0 -0.0523 0.6030 -0.7823 H 0 0 0 0 0 0 -0.3260 2.7439 -0.7125 C 0 0 0 0 0 0 1.7540 1.5714 -0.6644 O 0 0 0 0 0 0 2.5410 0.4741 -0.7272 C 0 0 0 0 0 0 2.1062 -0.6674 -0.5817 O 0 0 0 0 0 0 3.9715 0.8215 -0.9689 C 0 0 0 0 0 0 4.4458 2.0764 -0.5110 C 0 0 0 0 0 0 5.7954 2.4372 -0.6712 C 0 0 0 0 0 0 6.6993 1.5585 -1.2908 C 0 0 0 0 0 0 6.2382 0.3160 -1.7652 C 0 0 0 0 0 0 4.8865 -0.0598 -1.6113 C 0 0 0 0 0 0 4.3755 -1.7514 -2.3316 Br 0 0 0 0 0 0 6.3799 4.0041 -0.0257 S 0 0 0 0 0 0 7.8000 3.8626 0.3250 O 0 0 0 0 0 0 5.9226 5.0807 -0.9133 O 0 0 0 0 0 0 5.5076 4.1751 1.4448 N 0 0 1 0 0 0 5.8169 3.2958 2.5756 C 0 0 0 0 0 0 6.7464 4.0157 3.5623 C 0 0 0 0 0 0 4.5094 2.8368 3.2357 C 0 0 0 0 0 0 -5.3511 -0.0563 3.7872 H 0 0 0 0 0 0 -5.1212 -1.5913 2.9392 H 0 0 0 0 0 0 -4.4348 -1.3639 4.5472 H 0 0 0 0 0 0 -2.3900 0.0248 4.8785 H 0 0 0 0 0 0 -0.3215 0.9127 3.8754 H 0 0 0 0 0 0 -2.0258 0.3378 -0.0714 H 0 0 0 0 0 0 -4.0664 -0.5389 0.9438 H 0 0 0 0 0 0 0.1172 3.6217 -0.2401 H 0 0 0 0 0 0 -0.2524 2.8751 -1.7919 H 0 0 0 0 0 0 -1.3847 2.7274 -0.4533 H 0 0 0 0 0 0 3.7894 2.7727 -0.0083 H 0 0 0 0 0 0 7.7361 1.8441 -1.3981 H 0 0 0 0 0 0 6.9258 -0.3598 -2.2531 H 0 0 0 0 0 0 5.4861 5.1603 1.7018 H 0 0 0 0 0 0 6.3343 2.4109 2.1996 H 0 0 0 0 0 0 7.6775 4.3172 3.0800 H 0 0 0 0 0 0 6.2803 4.9090 3.9793 H 0 0 0 0 0 0 7.0112 3.3631 4.3950 H 0 0 0 0 0 0 3.8746 2.3007 2.5291 H 0 0 0 0 0 0 4.7056 2.1616 4.0691 H 0 0 0 0 0 0 3.9344 3.6793 3.6213 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 7 2 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 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 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 17 40 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03379852 > 10_R_13_8_12_11 > 0.224325 > 5.95703e-05 > 1 > 10_R_13_8_12_11 > 26_R_23_27_43 $$$$ ZINC03382328 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.3377 -1.7126 1.9529 C 0 0 0 0 0 0 1.1752 -1.0700 1.4683 C 0 0 0 0 0 0 1.3291 0.1753 0.8396 C 0 0 0 0 0 0 2.5676 0.7644 0.6948 C 0 0 0 0 0 0 3.7372 0.1489 1.1672 C 0 0 0 0 0 0 3.6155 -1.1120 1.8025 C 0 0 0 0 0 0 4.8526 -1.8196 2.3237 C 0 0 0 0 0 0 5.8823 -1.9105 1.3022 N 0 0 0 0 0 0 7.0974 -2.4224 1.5139 C 0 0 0 0 0 0 7.4696 -2.8440 2.6053 O 0 0 0 0 0 0 8.0282 -2.3933 0.3379 C 0 0 0 0 0 0 7.5588 -2.6189 -0.9753 C 0 0 0 0 0 0 8.4595 -2.6183 -2.0581 C 0 0 0 0 0 0 9.8375 -2.4003 -1.8526 C 0 0 0 0 0 0 10.3143 -2.1776 -0.5347 C 0 0 0 0 0 0 9.4077 -2.1831 0.5468 C 0 0 0 0 0 0 12.0520 -1.8867 -0.1402 S 0 0 0 0 0 0 12.7144 -1.1983 -1.2569 O 0 0 0 0 0 0 12.1265 -1.3182 1.2146 O 0 0 0 0 0 0 12.7018 -3.4907 -0.0419 N 0 0 0 0 0 0 12.5204 -4.2744 1.1907 C 0 0 0 0 0 0 13.8329 -4.3271 1.9879 C 0 0 0 0 0 0 14.8354 -5.3683 1.4671 C 0 0 0 0 0 0 15.2497 -5.1698 0.0003 C 0 0 0 0 0 0 14.0925 -5.3959 -0.9878 C 0 0 0 0 0 0 13.2371 -4.1416 -1.2536 C 0 0 0 0 0 0 10.8620 -2.4460 -3.2443 Cl 0 0 0 0 0 0 2.4337 1.9554 0.0593 O 0 0 0 0 0 0 1.0589 2.1054 -0.1888 C 0 0 0 0 0 0 0.3779 0.9778 0.2994 O 0 0 0 0 0 0 2.2423 -2.6722 2.4407 H 0 0 0 0 0 0 0.1984 -1.5177 1.5767 H 0 0 0 0 0 0 4.6946 0.6354 1.0514 H 0 0 0 0 0 0 5.2358 -1.2705 3.1861 H 0 0 0 0 0 0 4.6010 -2.8225 2.6736 H 0 0 0 0 0 0 5.6650 -1.5455 0.3893 H 0 0 0 0 0 0 6.5117 -2.8111 -1.1623 H 0 0 0 0 0 0 8.0947 -2.7967 -3.0595 H 0 0 0 0 0 0 9.7777 -2.0239 1.5504 H 0 0 0 0 0 0 11.7575 -3.7930 1.8040 H 0 0 0 0 0 0 12.1344 -5.2692 0.9687 H 0 0 0 0 0 0 13.6005 -4.5676 3.0259 H 0 0 0 0 0 0 14.2919 -3.3371 2.0108 H 0 0 0 0 0 0 14.4232 -6.3694 1.5982 H 0 0 0 0 0 0 15.7282 -5.3308 2.0924 H 0 0 0 0 0 0 16.0420 -5.8845 -0.2251 H 0 0 0 0 0 0 15.6872 -4.1807 -0.1450 H 0 0 0 0 0 0 13.4723 -6.2337 -0.6684 H 0 0 0 0 0 0 14.5157 -5.7061 -1.9441 H 0 0 0 0 0 0 12.4066 -4.4040 -1.9080 H 0 0 0 0 0 0 13.8371 -3.4127 -1.8009 H 0 0 0 0 0 0 0.8879 2.2007 -1.2618 H 0 0 0 0 0 0 0.6920 3.0004 0.3152 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 30 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 33 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 36 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 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 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 26 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 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03382328 > 9.52865 > 0.000120306 > 1 $$$$ ZINC03395641 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.2076 -0.7039 2.8134 C 0 0 0 0 0 0 6.6265 -0.9801 1.4128 C 0 0 1 0 0 0 6.6179 -2.0568 1.2304 H 0 0 0 0 0 0 5.1631 -0.5190 1.2946 C 0 0 0 0 0 0 4.4241 -0.5838 2.2748 O 0 0 0 0 0 0 4.7862 -0.0596 0.0873 N 0 0 0 0 0 0 3.5302 0.4361 -0.3567 C 0 0 0 0 0 0 2.3152 0.2603 0.3500 C 0 0 0 0 0 0 1.1103 0.7726 -0.1691 C 0 0 0 0 0 0 1.1034 1.4586 -1.3978 C 0 0 0 0 0 0 2.3046 1.6292 -2.1105 C 0 0 0 0 0 0 3.5104 1.1178 -1.5931 C 0 0 0 0 0 0 7.4079 -0.2928 0.4315 O 0 0 0 0 0 0 8.4932 -0.8666 -0.1222 C 0 0 0 0 0 0 8.8837 -2.0007 0.1483 O 0 0 0 0 0 0 9.1684 0.0197 -1.1115 C 0 0 0 0 0 0 8.7918 1.3713 -1.2903 C 0 0 0 0 0 0 9.4639 2.1782 -2.2285 C 0 0 0 0 0 0 10.5192 1.6595 -3.0056 C 0 0 0 0 0 0 10.9010 0.3034 -2.8356 C 0 0 0 0 0 0 10.2232 -0.5006 -1.8938 C 0 0 0 0 0 0 12.2271 -0.4917 -3.7699 S 0 0 0 0 0 0 12.0118 -1.9456 -3.7116 O 0 0 0 0 0 0 12.3955 0.1629 -5.0745 O 0 0 0 0 0 0 13.6496 -0.1641 -2.8281 N 0 0 0 0 0 0 14.3098 1.1530 -2.9174 C 0 0 0 0 0 0 14.0008 2.0238 -1.6854 C 0 0 0 0 0 0 14.3247 1.2830 -0.3824 C 0 0 0 0 0 0 13.5670 -0.0496 -0.3407 C 0 0 0 0 0 0 13.8882 -0.9095 -1.5763 C 0 0 0 0 0 0 11.2977 2.7447 -4.1029 Cl 0 0 0 0 0 0 8.2390 -1.0478 2.8892 H 0 0 0 0 0 0 7.1884 0.3609 3.0477 H 0 0 0 0 0 0 6.6368 -1.2222 3.5850 H 0 0 0 0 0 0 5.5387 -0.0206 -0.5815 H 0 0 0 0 0 0 2.2760 -0.2694 1.2897 H 0 0 0 0 0 0 0.1892 0.6351 0.3784 H 0 0 0 0 0 0 0.1771 1.8500 -1.7938 H 0 0 0 0 0 0 2.3003 2.1524 -3.0558 H 0 0 0 0 0 0 4.4203 1.2595 -2.1576 H 0 0 0 0 0 0 7.9947 1.8099 -0.7061 H 0 0 0 0 0 0 9.1732 3.2117 -2.3519 H 0 0 0 0 0 0 10.5266 -1.5317 -1.7742 H 0 0 0 0 0 0 15.3857 0.9930 -2.9962 H 0 0 0 0 0 0 14.0150 1.6626 -3.8357 H 0 0 0 0 0 0 12.9519 2.3171 -1.6874 H 0 0 0 0 0 0 14.5733 2.9505 -1.7391 H 0 0 0 0 0 0 14.0583 1.8973 0.4782 H 0 0 0 0 0 0 15.3982 1.1004 -0.3182 H 0 0 0 0 0 0 12.4949 0.1375 -0.2831 H 0 0 0 0 0 0 13.8285 -0.5972 0.5656 H 0 0 0 0 0 0 13.3032 -1.8301 -1.5651 H 0 0 0 0 0 0 14.9343 -1.2170 -1.5527 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 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 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 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 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 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03395641 > 2_S_13_4_1_3 > 2.15502 > 9.26311e-05 > 1 > 2_S_13_4_1_3 $$$$ ZINC03401944 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.6271 -1.6650 -0.3808 C 0 0 0 0 0 0 3.1902 -1.2773 -0.3436 C 0 0 0 0 0 0 2.5069 -0.2856 0.3002 C 0 0 0 0 0 0 1.1625 -0.5005 -0.1126 C 0 0 0 0 0 0 1.0400 -1.5274 -0.9309 N 0 0 0 0 0 0 2.3363 -2.0322 -1.0853 O 0 0 0 0 0 0 0.0331 0.2525 0.2654 N 0 0 0 0 0 0 -0.0479 1.3293 1.0623 C 0 0 0 0 0 0 0.9119 1.8533 1.6237 O 0 0 0 0 0 0 -1.4406 1.9259 1.2696 C 0 0 0 0 0 0 -2.7794 1.0826 0.3563 S 0 0 0 0 0 0 -4.1408 2.0873 0.8631 C 0 0 0 0 0 0 -4.0587 3.1225 1.7028 N 0 0 0 0 0 0 -5.3534 3.6019 1.8488 N 0 0 0 0 0 0 -6.1372 2.8356 1.0763 C 0 0 0 0 0 0 -5.4058 1.8836 0.4649 N 0 0 0 0 0 0 -5.8795 0.8598 -0.3876 C 0 0 0 0 0 0 -5.4542 0.7978 -1.7312 C 0 0 0 0 0 0 -5.9403 -0.2116 -2.5842 C 0 0 0 0 0 0 -6.8629 -1.1736 -2.1030 C 0 0 0 0 0 0 -7.2825 -1.1019 -0.7599 C 0 0 0 0 0 0 -6.7966 -0.0958 0.0963 C 0 0 0 0 0 0 -7.3918 -2.1905 -2.8661 O 0 0 0 0 0 0 -6.9518 -2.3187 -4.2103 C 0 0 0 0 0 0 -7.5853 3.0209 0.9833 C 0 0 0 0 0 0 -8.3374 3.0056 2.1774 C 0 0 0 0 0 0 -9.7356 3.1537 2.1439 C 0 0 0 0 0 0 -10.3886 3.3224 0.9105 C 0 0 0 0 0 0 -9.6453 3.3497 -0.2848 C 0 0 0 0 0 0 -8.2344 3.2022 -0.2645 C 0 0 0 0 0 0 -7.4562 3.2452 -1.4032 O 0 0 0 0 0 0 -8.1034 3.1938 -2.6660 C 0 0 0 0 0 0 5.0119 -1.6154 -1.3993 H 0 0 0 0 0 0 5.2269 -1.0018 0.2421 H 0 0 0 0 0 0 4.7593 -2.6842 -0.0180 H 0 0 0 0 0 0 2.9031 0.4719 0.9601 H 0 0 0 0 0 0 -0.8426 -0.0622 -0.1246 H 0 0 0 0 0 0 -1.6655 1.9047 2.3366 H 0 0 0 0 0 0 -1.4089 2.9746 0.9717 H 0 0 0 0 0 0 -4.7592 1.5308 -2.1145 H 0 0 0 0 0 0 -5.5913 -0.2233 -3.6051 H 0 0 0 0 0 0 -7.9867 -1.8298 -0.3842 H 0 0 0 0 0 0 -7.1356 -0.0594 1.1215 H 0 0 0 0 0 0 -5.8752 -2.4866 -4.2635 H 0 0 0 0 0 0 -7.4418 -3.1777 -4.6686 H 0 0 0 0 0 0 -7.2108 -1.4384 -4.8001 H 0 0 0 0 0 0 -7.8324 2.8790 3.1246 H 0 0 0 0 0 0 -10.3042 3.1409 3.0629 H 0 0 0 0 0 0 -11.4624 3.4399 0.8807 H 0 0 0 0 0 0 -10.1845 3.4959 -1.2078 H 0 0 0 0 0 0 -8.6879 4.0957 -2.8515 H 0 0 0 0 0 0 -7.3507 3.1223 -3.4509 H 0 0 0 0 0 0 -8.7484 2.3176 -2.7490 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 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 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 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03401944 > -0.259897 > 9.07781e-05 > 1 $$$$ ZINC03405168 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.4778 5.9950 9.3651 C 0 0 0 0 0 0 -4.3142 6.6203 10.3158 C 0 0 0 0 0 0 -5.6855 6.7261 10.0331 C 0 0 0 0 0 0 -6.2145 6.2294 8.8505 C 0 0 0 0 0 0 -5.3988 5.6039 7.8926 C 0 0 0 0 0 0 -4.0115 5.4853 8.1481 C 0 0 0 0 0 0 -3.2355 4.8406 7.1469 N 0 0 0 0 0 0 -1.9096 4.6386 7.0543 C 0 0 0 0 0 0 -1.0759 5.0036 7.8798 O 0 0 0 0 0 0 -1.4388 3.8932 5.8025 C 0 0 0 0 0 0 -2.5576 3.6204 4.9600 O 0 0 0 0 0 0 -2.3466 2.9606 3.7693 C 0 0 0 0 0 0 -1.0733 2.5207 3.3243 C 0 0 0 0 0 0 -0.9436 1.8570 2.0880 C 0 0 0 0 0 0 -2.0825 1.6364 1.2911 C 0 0 0 0 0 0 -3.3523 2.0509 1.7273 C 0 0 0 0 0 0 -3.4801 2.7158 2.9596 C 0 0 0 0 0 0 -5.0420 3.2407 3.4768 Cl 0 0 0 0 0 0 -1.9232 0.7990 -0.2814 S 0 0 0 0 0 0 -3.2131 0.1707 -0.5991 O 0 0 0 0 0 0 -0.6858 0.0065 -0.2560 O 0 0 0 0 0 0 -1.6857 2.0812 -1.4167 N 0 0 0 0 0 0 -2.8278 2.9259 -1.8082 C 0 0 0 0 0 0 -2.7868 4.2830 -1.0806 C 0 0 0 0 0 0 -1.5231 4.9069 -1.2705 O 0 0 0 0 0 0 -0.4518 4.1295 -0.7508 C 0 0 0 0 0 0 -0.3845 2.7695 -1.4698 C 0 0 0 0 0 0 -7.6996 6.4541 8.7713 C 0 0 0 0 0 0 -8.0012 7.3566 9.9921 C 0 0 0 0 0 0 -6.7466 7.3476 10.8986 C 0 0 0 0 0 0 -2.4275 5.9182 9.5988 H 0 0 0 0 0 0 -3.9051 7.0059 11.2380 H 0 0 0 0 0 0 -5.8350 5.2248 6.9799 H 0 0 0 0 0 0 -3.7444 4.4762 6.3540 H 0 0 0 0 0 0 -0.9532 2.9667 6.1127 H 0 0 0 0 0 0 -0.7066 4.5140 5.2841 H 0 0 0 0 0 0 -0.1811 2.6772 3.9116 H 0 0 0 0 0 0 0.0226 1.5149 1.7449 H 0 0 0 0 0 0 -4.2206 1.8608 1.1137 H 0 0 0 0 0 0 -2.7803 3.0910 -2.8850 H 0 0 0 0 0 0 -3.7703 2.4111 -1.6186 H 0 0 0 0 0 0 -2.9867 4.1700 -0.0154 H 0 0 0 0 0 0 -3.5642 4.9385 -1.4740 H 0 0 0 0 0 0 -0.5719 4.0049 0.3253 H 0 0 0 0 0 0 0.4809 4.6744 -0.8989 H 0 0 0 0 0 0 0.4000 2.1428 -1.0442 H 0 0 0 0 0 0 -0.1191 2.9250 -2.5160 H 0 0 0 0 0 0 -7.9825 6.9255 7.8294 H 0 0 0 0 0 0 -8.2133 5.4954 8.8508 H 0 0 0 0 0 0 -8.1536 8.3752 9.6329 H 0 0 0 0 0 0 -8.9095 7.0668 10.5210 H 0 0 0 0 0 0 -6.8995 6.7266 11.7819 H 0 0 0 0 0 0 -6.4619 8.3499 11.2207 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 30 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 33 1 0 0 0 6 7 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 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 19 1 0 0 0 16 17 1 0 0 0 16 39 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 27 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 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03405168 > 3.11387 > 9.12561e-05 > 1 $$$$ ZINC03406518 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 -1.0990 -2.3824 -1.8168 C 0 0 0 0 0 0 0.2915 -2.7075 -2.2601 C 0 0 0 0 0 0 0.7354 -3.1724 -3.4622 C 0 0 0 0 0 0 2.1495 -3.3211 -3.3992 C 0 0 0 0 0 0 2.5456 -2.9165 -2.1436 C 0 0 0 0 0 0 1.3966 -2.5645 -1.4311 N 0 0 0 0 0 0 1.3395 -2.1139 -0.0406 C 0 0 0 0 0 0 1.1727 -0.6046 0.0889 C 0 0 0 0 0 0 0.3158 -0.0809 1.0937 C 0 0 0 0 0 0 0.1409 1.3140 1.2442 C 0 0 0 0 0 0 0.8423 2.1594 0.3713 C 0 0 0 0 0 0 1.6780 1.6587 -0.6046 C 0 0 0 0 0 0 1.8690 0.2788 -0.7750 C 0 0 0 0 0 0 2.2270 2.6843 -1.3029 O 0 0 0 0 0 0 1.7043 3.8579 -0.7358 C 0 0 0 0 0 0 0.8395 3.5152 0.3169 O 0 0 0 0 0 0 3.9127 -2.8232 -1.5226 C 0 0 0 0 0 0 3.0689 -3.8220 -4.4569 C 0 0 0 0 0 0 4.2701 -4.0331 -4.2707 O 0 0 0 0 0 0 2.4365 -4.0839 -5.8303 C 0 0 0 0 0 0 3.4447 -4.5349 -6.7946 N 0 0 0 0 0 0 3.8041 -5.8096 -6.9600 C 0 0 0 0 0 0 3.3144 -6.7926 -6.4013 O 0 0 0 0 0 0 4.9673 -5.8504 -7.9476 C 0 0 1 0 0 0 6.2151 -6.5881 -7.3931 C 0 0 0 0 0 0 6.2170 -7.9901 -8.0512 C 0 0 0 0 0 0 5.3148 -7.8242 -9.2471 C 0 0 0 0 0 0 4.6142 -6.6235 -9.1966 C 0 0 0 0 0 0 3.7364 -6.2476 -10.2320 C 0 0 0 0 0 0 3.5683 -7.1331 -11.3192 C 0 0 0 0 0 0 4.2732 -8.3596 -11.3628 C 0 0 0 0 0 0 5.1594 -8.7158 -10.3224 C 0 0 0 0 0 0 5.1433 -4.4286 -8.1525 N 0 0 0 0 0 0 4.2329 -3.7081 -7.4952 C 0 0 0 0 0 0 4.1507 -2.4841 -7.5342 O 0 0 0 0 0 0 -1.1698 -1.3491 -1.4760 H 0 0 0 0 0 0 -1.8062 -2.5070 -2.6369 H 0 0 0 0 0 0 -1.4154 -3.0361 -1.0043 H 0 0 0 0 0 0 0.0995 -3.3911 -4.3078 H 0 0 0 0 0 0 2.2295 -2.4327 0.4994 H 0 0 0 0 0 0 0.5078 -2.6222 0.4476 H 0 0 0 0 0 0 -0.2142 -0.7499 1.7560 H 0 0 0 0 0 0 -0.5094 1.7209 2.0042 H 0 0 0 0 0 0 2.5225 -0.0883 -1.5528 H 0 0 0 0 0 0 1.1542 4.4159 -1.4945 H 0 0 0 0 0 0 2.5194 4.4742 -0.3547 H 0 0 0 0 0 0 4.1757 -3.7558 -1.0237 H 0 0 0 0 0 0 4.6790 -2.6156 -2.2682 H 0 0 0 0 0 0 3.9822 -2.0128 -0.7985 H 0 0 0 0 0 0 1.6510 -4.8331 -5.7234 H 0 0 0 0 0 0 1.9581 -3.1688 -6.1818 H 0 0 0 0 0 0 7.1118 -6.0586 -7.7162 H 0 0 0 0 0 0 6.2508 -6.6375 -6.3033 H 0 0 0 0 0 0 7.2180 -8.3128 -8.3391 H 0 0 0 0 0 0 5.7859 -8.7374 -7.3835 H 0 0 0 0 0 0 3.2010 -5.3098 -10.1983 H 0 0 0 0 0 0 2.8966 -6.8726 -12.1244 H 0 0 0 0 0 0 4.1348 -9.0279 -12.2003 H 0 0 0 0 0 0 5.7042 -9.6483 -10.3551 H 0 0 0 0 0 0 5.8337 -4.0312 -8.7671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 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 40 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 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 44 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 34 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 M END > ZINC03406518 > 24_R_33_22_28_25 > 19.2611 > 6.06229e-05 > 1 > 24_R_33_22_28_25 $$$$ ZINC03431224 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.5191 2.2642 -1.5503 C 0 0 0 0 0 0 -0.2397 1.7723 -0.9483 C 0 0 0 0 0 0 -0.0355 0.5933 -0.2671 C 0 0 0 0 0 0 1.6275 0.4303 0.2420 S 0 0 0 0 0 0 1.9717 1.9918 -0.4805 C 0 0 0 0 0 0 0.9129 2.5520 -1.0679 N 0 0 0 0 0 0 3.2698 2.5508 -0.4680 N 0 0 0 0 0 0 3.6517 3.8034 -0.7598 C 0 0 0 0 0 0 2.9013 4.7551 -0.9625 O 0 0 0 0 0 0 5.1348 4.0218 -0.7091 C 0 0 0 0 0 0 6.0368 3.0610 -1.2277 C 0 0 0 0 0 0 7.4268 3.2973 -1.1968 C 0 0 0 0 0 0 7.9248 4.5009 -0.6596 C 0 0 0 0 0 0 7.0282 5.4653 -0.1602 C 0 0 0 0 0 0 5.6411 5.2287 -0.1792 C 0 0 0 0 0 0 7.6566 7.0065 0.5073 S 0 0 0 0 0 0 6.7373 7.4725 1.5553 O 0 0 0 0 0 0 9.0942 6.8491 0.7729 O 0 0 0 0 0 0 7.5058 8.0969 -0.8226 N 0 0 0 0 0 0 8.4004 8.0001 -1.9782 C 0 0 0 0 0 0 7.5170 8.3126 -3.1889 C 0 0 0 0 0 0 6.4154 9.1999 -2.6148 C 0 0 0 0 0 0 6.2008 8.6383 -1.2088 C 0 0 0 0 0 0 -1.0357 -0.4744 0.0454 C 0 0 0 0 0 0 -1.5423 -1.1749 -1.2027 C 0 0 0 0 0 0 -0.6447 -1.9302 -2.0027 C 0 0 0 0 0 0 -1.0934 -2.5835 -3.1733 C 0 0 0 0 0 0 -2.4495 -2.4589 -3.5126 C 0 0 0 0 0 0 -3.3252 -1.7272 -2.7378 C 0 0 0 0 0 0 -2.9060 -1.0699 -1.5706 C 0 0 0 0 0 0 -4.5643 -1.7688 -3.2891 O 0 0 0 0 0 0 -4.4430 -2.5564 -4.4461 C 0 0 0 0 0 0 -3.1110 -2.9838 -4.5746 O 0 0 0 0 0 0 -2.3480 2.1722 -0.8491 H 0 0 0 0 0 0 -1.4488 3.3134 -1.8388 H 0 0 0 0 0 0 -1.7742 1.6940 -2.4437 H 0 0 0 0 0 0 4.0084 1.9311 -0.1841 H 0 0 0 0 0 0 5.6710 2.1445 -1.6692 H 0 0 0 0 0 0 8.1120 2.5609 -1.5924 H 0 0 0 0 0 0 8.9876 4.6950 -0.6315 H 0 0 0 0 0 0 4.9697 5.9801 0.2135 H 0 0 0 0 0 0 9.1998 8.7335 -1.8636 H 0 0 0 0 0 0 8.8575 7.0122 -2.0460 H 0 0 0 0 0 0 7.0824 7.3899 -3.5761 H 0 0 0 0 0 0 8.0671 8.7907 -4.0000 H 0 0 0 0 0 0 5.5054 9.1922 -3.2158 H 0 0 0 0 0 0 6.7663 10.2308 -2.5492 H 0 0 0 0 0 0 5.4606 7.8385 -1.2263 H 0 0 0 0 0 0 5.8683 9.3922 -0.4936 H 0 0 0 0 0 0 -0.5963 -1.2221 0.7066 H 0 0 0 0 0 0 -1.8721 -0.0412 0.5950 H 0 0 0 0 0 0 0.3956 -2.0035 -1.7201 H 0 0 0 0 0 0 -0.4187 -3.1580 -3.7903 H 0 0 0 0 0 0 -3.6106 -0.5011 -0.9822 H 0 0 0 0 0 0 -5.0995 -3.4238 -4.3688 H 0 0 0 0 0 0 -4.7241 -1.9680 -5.3203 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 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 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 40 1 0 0 0 14 15 1 0 0 0 14 16 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 23 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 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 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03431224 > 7.96889 > 0.00010671 > 1 $$$$ ZINC03437254 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.2475 2.0714 1.5238 C 0 0 0 0 0 0 -2.5502 0.7619 0.8133 C 0 0 0 0 0 0 -3.7374 0.0699 1.1267 C 0 0 0 0 0 0 -4.0428 -1.1454 0.4870 C 0 0 0 0 0 0 -3.1699 -1.6868 -0.4830 C 0 0 0 0 0 0 -1.9803 -0.9898 -0.7936 C 0 0 0 0 0 0 -1.6555 0.2258 -0.1444 C 0 0 0 0 0 0 -0.4799 0.9654 -0.4473 N 0 0 0 0 0 0 0.7043 0.5316 -0.9151 C 0 0 0 0 0 0 0.9489 -0.6389 -1.1929 O 0 0 0 0 0 0 1.7988 1.5815 -1.1050 C 0 0 0 0 0 0 1.5647 3.1017 -0.1262 S 0 0 0 0 0 0 3.0383 4.0778 -0.6131 C 0 0 0 0 0 0 3.9241 3.6193 -1.4467 N 0 0 0 0 0 0 5.1118 4.3261 -1.6471 C 0 0 0 0 0 0 6.0444 3.8599 -2.5959 C 0 0 0 0 0 0 7.2622 4.5414 -2.7872 C 0 0 0 0 0 0 7.5554 5.6902 -2.0273 C 0 0 0 0 0 0 6.6273 6.1593 -1.0772 C 0 0 0 0 0 0 5.4052 5.4776 -0.8887 C 0 0 0 0 0 0 4.3807 5.9584 0.0964 C 0 0 0 0 0 0 4.6550 6.8972 0.8478 O 0 0 0 0 0 0 3.1622 5.3462 0.0407 N 0 0 0 0 0 0 1.9657 5.9924 0.6627 C 0 0 0 0 0 0 1.7469 7.4763 0.2636 C 0 0 0 0 0 0 0.4280 8.0089 0.8488 C 0 0 0 0 0 0 0.3940 7.8391 2.3774 C 0 0 0 0 0 0 0.6276 6.3753 2.7887 C 0 0 0 0 0 0 1.9398 5.8303 2.1999 C 0 0 0 0 0 0 -3.4997 -2.9549 -1.1647 N 0 3 0 0 0 0 -4.5151 -3.5500 -0.8169 O 0 0 0 0 0 0 -2.7513 -3.3522 -2.0515 O 0 5 0 0 0 0 -2.2196 2.8965 0.8117 H 0 0 0 0 0 0 -3.0063 2.3028 2.2720 H 0 0 0 0 0 0 -1.2856 2.0168 2.0350 H 0 0 0 0 0 0 -4.4241 0.4654 1.8616 H 0 0 0 0 0 0 -4.9577 -1.6627 0.7393 H 0 0 0 0 0 0 -1.3247 -1.4036 -1.5457 H 0 0 0 0 0 0 -0.4968 1.9388 -0.1865 H 0 0 0 0 0 0 2.7572 1.1336 -0.8393 H 0 0 0 0 0 0 1.8499 1.8372 -2.1637 H 0 0 0 0 0 0 5.8309 2.9740 -3.1768 H 0 0 0 0 0 0 7.9737 4.1792 -3.5150 H 0 0 0 0 0 0 8.4905 6.2120 -2.1725 H 0 0 0 0 0 0 6.8508 7.0433 -0.4961 H 0 0 0 0 0 0 1.0555 5.5419 0.2768 H 0 0 0 0 0 0 2.5520 8.1167 0.6230 H 0 0 0 0 0 0 1.7340 7.5778 -0.8224 H 0 0 0 0 0 0 -0.4171 7.4853 0.4002 H 0 0 0 0 0 0 0.3078 9.0619 0.5909 H 0 0 0 0 0 0 -0.5616 8.1889 2.7700 H 0 0 0 0 0 0 1.1604 8.4705 2.8301 H 0 0 0 0 0 0 -0.2093 5.7622 2.4523 H 0 0 0 0 0 0 0.6491 6.2957 3.8763 H 0 0 0 0 0 0 2.0524 4.7810 2.4744 H 0 0 0 0 0 0 2.7829 6.3567 2.6501 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 7 2 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 37 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 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 23 1 0 0 0 13 14 2 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 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 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 24 29 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03437254 > 22.26 > 7.33063e-05 > 1 $$$$ ZINC03444431 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 0.9467 2.3104 4.5919 C 0 0 0 0 0 0 1.4419 1.9581 3.3207 C 0 0 0 0 0 0 0.8484 2.4978 2.1645 C 0 0 0 0 0 0 -0.2239 3.4036 2.2704 C 0 0 0 0 0 0 -0.7160 3.7592 3.5419 C 0 0 0 0 0 0 -0.1451 3.2060 4.7095 C 0 0 0 0 0 0 -0.6825 3.6199 5.9561 N 0 0 0 0 0 0 -0.6201 3.0232 7.1592 C 0 0 0 0 0 0 -0.0613 1.9505 7.3758 O 0 0 0 0 0 0 -1.3249 3.7528 8.3020 C 0 0 0 0 0 0 -1.9419 4.9367 7.7936 O 0 0 0 0 0 0 -2.6304 5.7348 8.6793 C 0 0 0 0 0 0 -3.2408 6.9258 8.2315 C 0 0 0 0 0 0 -3.3360 7.5933 6.9525 C 0 0 0 0 0 0 -4.0478 8.7392 7.0331 C 0 0 0 0 0 0 -4.6578 9.1371 8.6071 S 0 0 0 0 0 0 -3.9255 7.6601 9.2521 C 0 0 0 0 0 0 -4.0215 7.3005 10.5618 N 0 0 0 0 0 0 -3.3933 6.1565 10.8175 C 0 0 0 0 0 0 -2.7215 5.3722 9.9770 N 0 0 0 0 0 0 -4.1689 9.4627 5.7523 C 0 0 0 0 0 0 -3.2621 8.6319 4.8053 C 0 0 0 0 0 0 -2.8465 7.3431 5.5703 C 0 0 0 0 0 0 1.4682 2.0390 0.5452 S 0 0 0 0 0 0 2.8806 1.6531 0.6752 O 0 0 0 0 0 0 1.0438 3.0604 -0.4235 O 0 0 0 0 0 0 0.5813 0.6026 0.1837 N 0 0 0 0 0 0 0.8986 -0.6661 0.8443 C 0 0 0 0 0 0 -0.4582 -1.3210 1.1133 C 0 0 0 0 0 0 -1.3555 -0.7553 0.0155 C 0 0 0 0 0 0 -0.8371 0.6716 -0.1719 C 0 0 0 0 0 0 1.4268 1.8899 5.4635 H 0 0 0 0 0 0 2.2778 1.2804 3.2258 H 0 0 0 0 0 0 -0.6592 3.8203 1.3736 H 0 0 0 0 0 0 -1.5398 4.4550 3.6089 H 0 0 0 0 0 0 -1.2437 4.4589 5.9597 H 0 0 0 0 0 0 -2.0687 3.0848 8.7395 H 0 0 0 0 0 0 -0.5893 3.9979 9.0699 H 0 0 0 0 0 0 -3.4342 5.8186 11.8427 H 0 0 0 0 0 0 -5.2052 9.4641 5.4127 H 0 0 0 0 0 0 -3.8320 10.4961 5.8414 H 0 0 0 0 0 0 -3.7482 8.4122 3.8542 H 0 0 0 0 0 0 -2.3665 9.2118 4.5784 H 0 0 0 0 0 0 -3.3277 6.4633 5.1416 H 0 0 0 0 0 0 -1.7671 7.1887 5.5398 H 0 0 0 0 0 0 1.5073 -1.2687 0.1688 H 0 0 0 0 0 0 1.4703 -0.5106 1.7596 H 0 0 0 0 0 0 -0.8296 -1.0115 2.0914 H 0 0 0 0 0 0 -0.4096 -2.4104 1.1026 H 0 0 0 0 0 0 -2.4150 -0.7909 0.2708 H 0 0 0 0 0 0 -1.2131 -1.3218 -0.9061 H 0 0 0 0 0 0 -1.3484 1.3589 0.5026 H 0 0 0 0 0 0 -0.9612 1.0402 -1.1913 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 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 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 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03444431 > -19.8247 > 9.96288e-05 > 1 $$$$ ZINC03471594 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.3032 -0.2553 -3.5802 C 0 0 0 0 0 0 -2.6272 -0.8664 -2.3437 C 0 0 0 0 0 0 -2.3932 -2.3719 -2.5533 C 0 0 0 0 0 0 -1.3270 -0.1101 -2.0063 C 0 0 0 0 0 0 -0.7189 -0.4907 -0.6414 C 0 0 0 0 0 0 0.4751 0.3040 -0.3377 N 0 0 0 0 0 0 1.7322 -0.0570 -0.6975 C 0 0 0 0 0 0 2.0937 -1.0600 -1.3115 O 0 0 0 0 0 0 2.6329 1.0142 -0.2047 C 0 0 0 0 0 0 4.0266 1.1458 -0.3007 C 0 0 0 0 0 0 4.6046 2.3009 0.2807 C 0 0 0 0 0 0 3.7997 3.2856 0.9331 C 0 0 0 0 0 0 2.3918 3.1061 1.0075 C 0 0 0 0 0 0 1.8519 1.9499 0.4207 C 0 0 0 0 0 0 0.4457 1.4834 0.3320 C 0 0 0 0 0 0 -0.5301 2.0792 0.7859 O 0 0 0 0 0 0 4.3990 4.5066 1.5456 C 0 0 0 0 0 0 3.7503 5.3369 2.1805 O 0 0 0 0 0 0 5.7225 4.6089 1.3114 O 0 0 0 0 0 0 6.4792 5.7162 1.8089 C 0 0 1 0 0 0 5.8737 6.6241 1.8519 H 0 0 0 0 0 0 7.0048 5.3860 3.2189 C 0 0 0 0 0 0 7.6261 6.0207 0.8291 C 0 0 0 0 0 0 8.5864 6.6875 1.2081 O 0 0 0 0 0 0 7.4955 5.5162 -0.4114 N 0 0 0 0 0 0 8.3593 5.6110 -1.5367 C 0 0 0 0 0 0 8.1079 4.7183 -2.6128 C 0 0 0 0 0 0 8.9012 4.7423 -3.7820 C 0 0 0 0 0 0 9.9408 5.6811 -3.8479 C 0 0 0 0 0 0 10.1888 6.5584 -2.8140 C 0 0 0 0 0 0 9.4167 6.5560 -1.6412 C 0 0 0 0 0 0 11.2376 7.3566 -3.1386 O 0 0 0 0 0 0 11.6505 6.9486 -4.4174 C 0 0 0 0 0 0 10.8258 5.8980 -4.8529 O 0 0 0 0 0 0 -2.6677 -0.3361 -4.4628 H 0 0 0 0 0 0 -4.2456 -0.7567 -3.8033 H 0 0 0 0 0 0 -3.5271 0.8011 -3.4276 H 0 0 0 0 0 0 -3.3172 -0.7464 -1.5066 H 0 0 0 0 0 0 -1.6694 -2.5557 -3.3482 H 0 0 0 0 0 0 -2.0244 -2.8555 -1.6491 H 0 0 0 0 0 0 -3.3193 -2.8782 -2.8273 H 0 0 0 0 0 0 -1.5370 0.9610 -2.0046 H 0 0 0 0 0 0 -0.5944 -0.2733 -2.7987 H 0 0 0 0 0 0 -0.4556 -1.5492 -0.6225 H 0 0 0 0 0 0 -1.4613 -0.3532 0.1472 H 0 0 0 0 0 0 4.6251 0.3924 -0.7944 H 0 0 0 0 0 0 5.6778 2.4148 0.2255 H 0 0 0 0 0 0 1.7486 3.8271 1.4953 H 0 0 0 0 0 0 7.5845 6.2151 3.6270 H 0 0 0 0 0 0 6.1850 5.1931 3.9106 H 0 0 0 0 0 0 7.6493 4.5065 3.2061 H 0 0 0 0 0 0 6.6749 4.9411 -0.5230 H 0 0 0 0 0 0 7.3034 4.0002 -2.5503 H 0 0 0 0 0 0 8.7169 4.0637 -4.6014 H 0 0 0 0 0 0 9.6439 7.2700 -0.8645 H 0 0 0 0 0 0 12.6859 6.6086 -4.3755 H 0 0 0 0 0 0 11.5740 7.7868 -5.1111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 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 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 48 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 22 1 0 0 0 20 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03471594 > 20_S_19_23_22_21 > 41.786 > 0.000124589 > 1 > 20_S_19_23_22_21 $$$$ ZINC03472622 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.7413 -4.3477 -9.1167 C 0 0 0 0 0 0 2.5637 -3.4206 -9.4222 C 0 0 0 0 0 0 2.2199 -2.7305 -8.2295 O 0 0 0 0 0 0 1.1723 -1.8299 -8.2698 C 0 0 0 0 0 0 0.4143 -1.5495 -9.4342 C 0 0 0 0 0 0 -0.6383 -0.6162 -9.3927 C 0 0 0 0 0 0 -0.9447 0.0463 -8.1911 C 0 0 0 0 0 0 -0.1999 -0.2233 -7.0285 C 0 0 0 0 0 0 0.8592 -1.1625 -7.0636 C 0 0 0 0 0 0 1.6698 -1.5034 -5.9487 N 0 0 0 0 0 0 1.6273 -1.0844 -4.6742 C 0 0 0 0 0 0 0.8149 -0.2795 -4.2258 O 0 0 0 0 0 0 2.6824 -1.6816 -3.7365 C 0 0 0 0 0 0 3.6229 -0.5856 -3.2064 C 0 0 0 0 0 0 4.6672 -1.1629 -2.2344 C 0 0 0 0 0 0 4.0284 -1.9253 -1.1442 N 0 0 0 0 0 0 3.0633 -2.9570 -1.5709 C 0 0 0 0 0 0 2.0160 -2.3836 -2.5403 C 0 0 0 0 0 0 3.8831 -1.2091 0.4305 S 0 0 0 0 0 0 5.1267 -0.4684 0.6887 O 0 0 0 0 0 0 3.4357 -2.2638 1.3521 O 0 0 0 0 0 0 2.5528 -0.0286 0.2318 C 0 0 0 0 0 0 1.2241 -0.4218 0.4724 C 0 0 0 0 0 0 0.1846 0.5117 0.2974 C 0 0 0 0 0 0 0.4692 1.8379 -0.0890 C 0 0 0 0 0 0 1.8157 2.2307 -0.3192 C 0 0 0 0 0 0 2.8500 1.2887 -0.1600 C 0 0 0 0 0 0 2.1666 3.4834 -0.7555 O 0 0 0 0 0 0 1.8036 4.5549 0.0983 C 0 0 0 0 0 0 0.3279 4.9213 -0.0638 C 0 0 0 0 0 0 -0.6030 3.8540 0.5128 C 0 0 0 0 0 0 -0.5970 2.6794 -0.2802 O 0 0 0 0 0 0 3.4791 -5.0715 -8.3449 H 0 0 0 0 0 0 4.0422 -4.9013 -10.0062 H 0 0 0 0 0 0 4.6046 -3.7809 -8.7674 H 0 0 0 0 0 0 1.7173 -4.0089 -9.7803 H 0 0 0 0 0 0 2.8466 -2.7140 -10.2041 H 0 0 0 0 0 0 0.6191 -2.0364 -10.3748 H 0 0 0 0 0 0 -1.2116 -0.4074 -10.2845 H 0 0 0 0 0 0 -1.7517 0.7641 -8.1572 H 0 0 0 0 0 0 -0.4631 0.3059 -6.1258 H 0 0 0 0 0 0 2.3853 -2.1767 -6.1779 H 0 0 0 0 0 0 3.2752 -2.4157 -4.2839 H 0 0 0 0 0 0 3.0437 0.1945 -2.7112 H 0 0 0 0 0 0 4.1319 -0.0953 -4.0375 H 0 0 0 0 0 0 5.2874 -0.3650 -1.8236 H 0 0 0 0 0 0 5.3460 -1.8281 -2.7689 H 0 0 0 0 0 0 3.6138 -3.7651 -2.0535 H 0 0 0 0 0 0 2.5756 -3.4014 -0.7024 H 0 0 0 0 0 0 1.3661 -1.6855 -2.0117 H 0 0 0 0 0 0 1.3672 -3.1868 -2.8924 H 0 0 0 0 0 0 1.0117 -1.4372 0.7737 H 0 0 0 0 0 0 -0.8406 0.2117 0.4568 H 0 0 0 0 0 0 3.8758 1.5702 -0.3453 H 0 0 0 0 0 0 2.0427 4.3231 1.1379 H 0 0 0 0 0 0 2.4189 5.4123 -0.1751 H 0 0 0 0 0 0 0.1438 5.8613 0.4564 H 0 0 0 0 0 0 0.0953 5.0981 -1.1144 H 0 0 0 0 0 0 -0.3499 3.6255 1.5498 H 0 0 0 0 0 0 -1.6243 4.2354 0.5223 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 36 1 0 0 0 2 37 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 38 1 0 0 0 6 7 1 0 0 0 6 39 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 1 0 0 0 10 11 1 0 0 0 10 42 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 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 32 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC03472622 > -12.2388 > 7.05018e-05 > 1 $$$$ ZINC03478638 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9067 0.0962 3.5993 C 0 0 0 0 0 0 0.7013 -0.1803 2.0998 C 0 0 1 0 0 0 -0.2020 -0.7865 2.0015 H 0 0 0 0 0 0 0.5130 1.1132 1.2767 C 0 0 0 0 0 0 0.8125 2.2011 1.7669 O 0 0 0 0 0 0 0.0245 0.9628 0.0348 N 0 0 0 0 0 0 -0.2250 1.9445 -0.9589 C 0 0 0 0 0 0 -0.4523 3.3145 -0.6821 C 0 0 0 0 0 0 -0.7117 4.2150 -1.7344 C 0 0 0 0 0 0 -0.7540 3.7557 -3.0650 C 0 0 0 0 0 0 -0.5398 2.3919 -3.3428 C 0 0 0 0 0 0 -0.2799 1.4914 -2.2929 C 0 0 0 0 0 0 -0.0761 0.1800 -2.5651 F 0 0 0 0 0 0 1.8449 -0.9003 1.6350 O 0 0 0 0 0 0 1.7836 -1.6871 0.5394 C 0 0 0 0 0 0 0.7535 -1.8519 -0.1160 O 0 0 0 0 0 0 3.0895 -2.3122 0.1931 C 0 0 0 0 0 0 4.2659 -2.0569 0.9329 C 0 0 0 0 0 0 5.4878 -2.6526 0.5641 C 0 0 0 0 0 0 5.5695 -3.5213 -0.5547 C 0 0 0 0 0 0 4.3841 -3.7778 -1.2920 C 0 0 0 0 0 0 3.1633 -3.1804 -0.9166 C 0 0 0 0 0 0 4.3515 -4.8656 -2.7366 S 0 0 0 0 0 0 5.4132 -5.8776 -2.6367 O 0 0 0 0 0 0 2.9591 -5.2764 -2.9751 O 0 0 0 0 0 0 4.7738 -3.8094 -4.0380 N 0 0 0 0 0 0 3.8256 -2.8106 -4.5371 C 0 0 0 0 0 0 4.6834 -1.5924 -4.8884 C 0 0 0 0 0 0 6.0536 -2.1905 -5.1987 C 0 0 0 0 0 0 6.1559 -3.3697 -4.2304 C 0 0 0 0 0 0 6.7546 -4.0999 -0.9586 O 0 0 0 0 0 0 7.8827 -4.0253 -0.0999 C 0 0 0 0 0 0 1.8158 0.6727 3.7751 H 0 0 0 0 0 0 0.0713 0.6627 4.0121 H 0 0 0 0 0 0 0.9874 -0.8338 4.1616 H 0 0 0 0 0 0 -0.0704 0.0037 -0.2836 H 0 0 0 0 0 0 -0.4386 3.6938 0.3289 H 0 0 0 0 0 0 -0.8812 5.2600 -1.5170 H 0 0 0 0 0 0 -0.9541 4.4473 -3.8709 H 0 0 0 0 0 0 -0.5754 2.0311 -4.3599 H 0 0 0 0 0 0 4.2487 -1.3958 1.7882 H 0 0 0 0 0 0 6.3573 -2.4153 1.1574 H 0 0 0 0 0 0 2.2770 -3.3954 -1.4973 H 0 0 0 0 0 0 3.3224 -3.2157 -5.4161 H 0 0 0 0 0 0 3.0632 -2.5765 -3.7931 H 0 0 0 0 0 0 4.7561 -0.9316 -4.0234 H 0 0 0 0 0 0 4.2746 -1.0149 -5.7181 H 0 0 0 0 0 0 6.8680 -1.4751 -5.0811 H 0 0 0 0 0 0 6.0735 -2.5569 -6.2262 H 0 0 0 0 0 0 6.5719 -3.0459 -3.2769 H 0 0 0 0 0 0 6.7717 -4.1864 -4.6098 H 0 0 0 0 0 0 8.6887 -4.6291 -0.5167 H 0 0 0 0 0 0 8.2501 -3.0022 -0.0128 H 0 0 0 0 0 0 7.6580 -4.4175 0.8931 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 4 1 0 0 0 2 14 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 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 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 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03478638 > 2_S_14_4_1_3 > 10.6259 > 6.28595e-05 > 1 > 2_S_14_4_1_3 $$$$ ZINC03493791 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.2023 -4.5482 0.3222 C 0 0 0 0 0 0 1.4204 -3.1580 0.9363 C 0 0 0 0 0 0 2.8677 -2.6915 0.7063 C 0 0 0 0 0 0 0.3531 -2.1610 0.4161 C 0 0 0 0 0 0 0.4554 -0.8090 1.0252 N 0 0 0 0 0 0 -0.0652 -0.6468 2.2740 C 0 0 0 0 0 0 -0.6043 -1.5517 2.9176 O 0 0 0 0 0 0 0.0312 0.7266 2.8677 C 0 0 0 0 0 0 -0.4807 1.0140 4.1519 C 0 0 0 0 0 0 -0.3859 2.3195 4.6719 C 0 0 0 0 0 0 0.2205 3.3362 3.9093 C 0 0 0 0 0 0 0.7330 3.0482 2.6295 C 0 0 0 0 0 0 0.6404 1.7428 2.1052 C 0 0 0 0 0 0 1.1448 1.4817 0.8305 N 0 0 0 0 0 0 1.0530 0.2865 0.3252 C 0 0 0 0 0 0 1.6911 -0.1138 -1.3494 S 0 0 0 0 0 0 2.2570 1.5007 -1.9816 C 0 0 1 0 0 0 2.6894 2.0714 -1.1597 H 0 0 0 0 0 0 3.3901 1.2891 -3.0022 C 0 0 0 0 0 0 1.0980 2.3247 -2.5702 C 0 0 0 0 0 0 0.9997 2.4641 -3.7884 O 0 0 0 0 0 0 0.2322 2.8570 -1.6927 N 0 0 0 0 0 0 -0.9478 3.6011 -1.9497 C 0 0 0 0 0 0 -1.0996 4.4421 -3.0772 C 0 0 0 0 0 0 -2.2869 5.1818 -3.2719 C 0 0 0 0 0 0 -3.3193 5.0729 -2.3137 C 0 0 0 0 0 0 -3.1681 4.2493 -1.1818 C 0 0 0 0 0 0 -1.9774 3.5083 -0.9877 C 0 0 0 0 0 0 -1.7556 2.6785 0.0921 O 0 0 0 0 0 0 -2.7513 2.6072 1.1032 C 0 0 0 0 0 0 -2.4440 6.0584 -4.4502 N 0 3 0 0 0 0 -3.5178 6.6326 -4.6023 O 0 0 0 0 0 0 -1.4946 6.1800 -5.2170 O 0 5 0 0 0 0 1.3286 -4.5310 -0.7609 H 0 0 0 0 0 0 1.9084 -5.2740 0.7272 H 0 0 0 0 0 0 0.1990 -4.9195 0.5344 H 0 0 0 0 0 0 1.2853 -3.2655 2.0141 H 0 0 0 0 0 0 3.0726 -1.7445 1.2053 H 0 0 0 0 0 0 3.5778 -3.4180 1.1028 H 0 0 0 0 0 0 3.0846 -2.5699 -0.3552 H 0 0 0 0 0 0 -0.6324 -2.5690 0.6524 H 0 0 0 0 0 0 0.3309 -2.1643 -0.6708 H 0 0 0 0 0 0 -0.9473 0.2335 4.7371 H 0 0 0 0 0 0 -0.7769 2.5392 5.6551 H 0 0 0 0 0 0 0.2949 4.3380 4.3069 H 0 0 0 0 0 0 1.1959 3.8351 2.0514 H 0 0 0 0 0 0 3.7438 2.2398 -3.4033 H 0 0 0 0 0 0 4.2420 0.7864 -2.5447 H 0 0 0 0 0 0 3.0566 0.6805 -3.8438 H 0 0 0 0 0 0 0.3533 2.5869 -0.7229 H 0 0 0 0 0 0 -0.3048 4.5341 -3.8030 H 0 0 0 0 0 0 -4.2361 5.6303 -2.4436 H 0 0 0 0 0 0 -3.9843 4.2036 -0.4774 H 0 0 0 0 0 0 -2.9202 3.5808 1.5650 H 0 0 0 0 0 0 -3.6932 2.2226 0.7102 H 0 0 0 0 0 0 -2.4240 1.9258 1.8877 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 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 15 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 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 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 19 1 0 0 0 17 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03493791 > 17_S_16_20_19_18 > -0.159509 > 5.31905e-05 > 1 > 17_S_16_20_19_18 $$$$ ZINC03507424 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 10.2230 3.1850 -0.9164 C 0 0 0 0 0 0 9.5387 3.0403 -2.2832 C 0 0 0 0 0 0 8.0069 2.8226 -2.2039 C 0 0 1 0 0 0 7.6155 3.7603 -1.8277 H 0 0 0 0 0 0 7.3556 2.7808 -3.6055 C 0 0 0 0 0 0 7.6196 1.6479 -1.3540 N 0 0 0 0 0 0 7.9058 0.3859 -1.7980 C 0 0 0 0 0 0 8.6051 0.1343 -2.7828 O 0 0 0 0 0 0 7.2596 -0.7513 -1.0635 C 0 0 0 0 0 0 7.3789 -2.0849 -1.5131 C 0 0 0 0 0 0 6.7339 -3.1245 -0.8152 C 0 0 0 0 0 0 5.9704 -2.8317 0.3310 C 0 0 0 0 0 0 5.8548 -1.5021 0.7807 C 0 0 0 0 0 0 6.4995 -0.4596 0.0844 C 0 0 0 0 0 0 6.3801 0.8485 0.5491 N 0 0 0 0 0 0 6.9247 1.8291 -0.1099 C 0 0 0 0 0 0 6.8712 3.5491 0.5372 S 0 0 0 0 0 0 5.7198 3.4375 1.9488 C 0 0 1 0 0 0 5.8921 2.4983 2.4745 H 0 0 0 0 0 0 6.0254 4.5598 2.9574 C 0 0 0 0 0 0 4.2507 3.4599 1.4888 C 0 0 0 0 0 0 3.5554 4.4540 1.6918 O 0 0 0 0 0 0 3.8004 2.3570 0.8702 N 0 0 0 0 0 0 2.5437 2.1391 0.2521 C 0 0 0 0 0 0 1.3417 2.7127 0.7275 C 0 0 0 0 0 0 0.1114 2.4412 0.0892 C 0 0 0 0 0 0 0.1029 1.5784 -1.0299 C 0 0 0 0 0 0 1.2951 0.9938 -1.4988 C 0 0 0 0 0 0 2.5277 1.2668 -0.8582 C 0 0 0 0 0 0 3.7379 0.7390 -1.2599 O 0 0 0 0 0 0 3.7460 -0.1837 -2.3401 C 0 0 0 0 0 0 -1.1436 3.0414 0.5856 N 0 3 0 0 0 0 -1.1001 3.7247 1.6031 O 0 0 0 0 0 0 -2.1754 2.8204 -0.0409 O 0 5 0 0 0 0 11.2889 3.3781 -1.0394 H 0 0 0 0 0 0 9.8023 4.0148 -0.3482 H 0 0 0 0 0 0 10.1244 2.2790 -0.3182 H 0 0 0 0 0 0 10.0172 2.2324 -2.8376 H 0 0 0 0 0 0 9.7370 3.9416 -2.8652 H 0 0 0 0 0 0 6.2785 2.6244 -3.5364 H 0 0 0 0 0 0 7.5118 3.7230 -4.1320 H 0 0 0 0 0 0 7.7673 1.9968 -4.2412 H 0 0 0 0 0 0 7.9619 -2.3102 -2.3955 H 0 0 0 0 0 0 6.8258 -4.1447 -1.1595 H 0 0 0 0 0 0 5.4759 -3.6277 0.8686 H 0 0 0 0 0 0 5.2702 -1.2870 1.6636 H 0 0 0 0 0 0 5.3466 4.5205 3.8104 H 0 0 0 0 0 0 7.0422 4.4773 3.3407 H 0 0 0 0 0 0 5.9209 5.5440 2.4986 H 0 0 0 0 0 0 4.4899 1.6387 0.6796 H 0 0 0 0 0 0 1.3502 3.3632 1.5902 H 0 0 0 0 0 0 -0.8279 1.3576 -1.5328 H 0 0 0 0 0 0 1.2350 0.3396 -2.3549 H 0 0 0 0 0 0 4.7667 -0.5177 -2.5239 H 0 0 0 0 0 0 3.1480 -1.0673 -2.1136 H 0 0 0 0 0 0 3.3828 0.2754 -3.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 16 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 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 20 1 0 0 0 18 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M CHG 2 32 1 34 -1 M END > ZINC03507424 > 3_R_6_2_5_4 > 18_S_17_21_20_19 > 12.6581 > 6.40354e-05 > 1 > 3_R_6_2_5_4 > 18_S_17_21_20_19 $$$$ ZINC03518923 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 2.1229 8.7231 4.1076 C 0 0 0 0 0 0 1.8369 8.8469 2.6395 C 0 0 0 0 0 0 1.7014 10.0635 1.8898 C 0 0 0 0 0 0 1.7654 11.4506 2.1526 C 0 0 0 0 0 0 1.5747 12.4086 1.1328 C 0 0 0 0 0 0 1.3115 11.9741 -0.1932 C 0 0 0 0 0 0 1.2418 10.5980 -0.4855 C 0 0 0 0 0 0 1.4370 9.6789 0.5558 C 0 0 0 0 0 0 1.4083 8.3063 0.4727 O 0 0 0 0 0 0 1.6514 7.8143 1.7384 C 0 0 0 0 0 0 1.6706 6.3416 1.9053 C 0 0 0 0 0 0 1.8792 5.8125 2.9955 O 0 0 0 0 0 0 1.4462 5.6389 0.7913 N 0 0 0 0 0 0 1.4204 4.1877 0.7252 C 0 0 0 0 0 0 1.1175 3.7137 -0.7052 C 0 0 0 0 0 0 1.0904 2.2468 -0.7824 N 0 0 0 0 0 0 -0.0264 1.5226 -0.5581 C 0 0 0 0 0 0 -1.1095 2.0379 -0.2789 O 0 0 0 0 0 0 0.2044 0.0805 -0.6819 C 0 0 0 0 0 0 -0.7711 -0.8306 -0.4729 C 0 0 0 0 0 0 -0.6978 -2.2972 -0.5951 C 0 0 0 0 0 0 0.1368 -2.9492 -1.5452 C 0 0 0 0 0 0 0.1995 -4.3597 -1.6166 C 0 0 0 0 0 0 -0.5860 -5.0963 -0.7184 C 0 0 0 0 0 0 -1.3981 -4.4754 0.2055 C 0 0 0 0 0 0 -1.4776 -3.0768 0.2944 C 0 0 0 0 0 0 -2.0444 -5.4118 0.9451 O 0 0 0 0 0 0 -1.6117 -6.6547 0.4536 C 0 0 0 0 0 0 -0.6966 -6.4424 -0.5911 O 0 0 0 0 0 0 1.9071 -0.1919 -1.0583 S 0 0 0 0 0 0 2.1768 1.5185 -1.0447 C 0 0 0 0 0 0 3.2923 1.9895 -1.2601 O 0 0 0 0 0 0 1.6605 13.7294 1.5102 O 0 0 0 0 0 0 1.4759 14.7269 0.5164 C 0 0 0 0 0 0 3.0480 8.1730 4.2835 H 0 0 0 0 0 0 2.2248 9.6984 4.5835 H 0 0 0 0 0 0 1.3229 8.1885 4.6209 H 0 0 0 0 0 0 1.9650 11.7863 3.1579 H 0 0 0 0 0 0 1.1604 12.6765 -0.9992 H 0 0 0 0 0 0 1.0430 10.2495 -1.4865 H 0 0 0 0 0 0 1.2883 6.1835 -0.0434 H 0 0 0 0 0 0 0.6655 3.8142 1.4204 H 0 0 0 0 0 0 2.3847 3.8007 1.0612 H 0 0 0 0 0 0 1.8633 4.1117 -1.3965 H 0 0 0 0 0 0 0.1620 4.1226 -1.0403 H 0 0 0 0 0 0 -1.7559 -0.4532 -0.2284 H 0 0 0 0 0 0 0.7225 -2.3782 -2.2486 H 0 0 0 0 0 0 0.8270 -4.8588 -2.3401 H 0 0 0 0 0 0 -2.1184 -2.6176 1.0328 H 0 0 0 0 0 0 -2.4675 -7.2193 0.0816 H 0 0 0 0 0 0 -1.1294 -7.2171 1.2541 H 0 0 0 0 0 0 1.5743 15.7116 0.9732 H 0 0 0 0 0 0 2.2291 14.6514 -0.2689 H 0 0 0 0 0 0 0.4813 14.6678 0.0724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 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 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 31 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 30 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 M END > ZINC03518923 > 5.71672 > 7.76937e-05 > 1 $$$$ ZINC03545489 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.1027 -5.5233 -4.0236 C 0 0 0 0 0 0 -7.1487 -5.3224 -2.6198 O 0 0 0 0 0 0 -6.0819 -5.7527 -1.8575 C 0 0 0 0 0 0 -4.9510 -6.4154 -2.3962 C 0 0 0 0 0 0 -3.8985 -6.8288 -1.5601 C 0 0 0 0 0 0 -3.9612 -6.5967 -0.1717 C 0 0 0 0 0 0 -5.0803 -5.9310 0.3675 C 0 0 0 0 0 0 -6.1427 -5.5021 -0.4670 C 0 0 0 0 0 0 -7.2608 -4.8448 0.0034 O 0 0 0 0 0 0 -7.2584 -4.3911 1.3482 C 0 0 0 0 0 0 -2.8222 -7.0455 0.7385 C 0 0 1 0 0 0 -3.1364 -6.9595 1.7798 H 0 0 0 0 0 0 -2.3643 -8.4669 0.5036 C 0 0 0 0 0 0 -1.0470 -8.5242 0.2991 C 0 0 0 0 0 0 -0.5378 -7.2492 0.3421 N 0 0 0 0 0 0 -1.5571 -6.3136 0.5705 N 0 0 0 0 0 0 -1.3797 -4.9755 0.5049 C 0 0 0 0 0 0 -2.2956 -4.1854 0.7323 O 0 0 0 0 0 0 0.0200 -4.4449 0.1633 C 0 0 0 0 0 0 0.0133 -3.0242 0.1227 O 0 0 0 0 0 0 1.1356 -2.3644 -0.1966 C 0 0 0 0 0 0 2.1977 -2.9279 -0.4666 O 0 0 0 0 0 0 0.9679 -0.8919 -0.1930 C 0 0 0 0 0 0 -0.2193 -0.2990 0.0814 C 0 0 0 0 0 0 -0.3984 1.0632 0.1271 O 0 0 0 0 0 0 0.8085 1.8189 0.1120 C 0 0 0 0 0 0 1.8172 1.2048 -0.8724 C 0 0 0 0 0 0 2.0787 -0.1534 -0.5344 O 0 0 0 0 0 0 -0.2707 -9.6745 -0.0491 C 0 0 0 0 0 0 1.0972 -9.7012 0.0471 C 0 0 0 0 0 0 1.6372 -10.9642 -0.3402 C 0 0 0 0 0 0 0.6725 -11.8677 -0.7107 C 0 0 0 0 0 0 -0.9322 -11.1946 -0.5861 S 0 0 0 0 0 0 -8.0080 -5.1160 -4.4736 H 0 0 0 0 0 0 -6.2518 -5.0090 -4.4724 H 0 0 0 0 0 0 -7.0596 -6.5842 -4.2732 H 0 0 0 0 0 0 -4.8656 -6.6176 -3.4520 H 0 0 0 0 0 0 -3.0413 -7.3282 -1.9878 H 0 0 0 0 0 0 -5.0996 -5.7474 1.4300 H 0 0 0 0 0 0 -7.2592 -5.2264 2.0494 H 0 0 0 0 0 0 -6.4018 -3.7467 1.5517 H 0 0 0 0 0 0 -8.1603 -3.8073 1.5312 H 0 0 0 0 0 0 -3.0499 -9.3015 0.4893 H 0 0 0 0 0 0 0.2033 -7.0125 -0.3035 H 0 0 0 0 0 0 0.3246 -4.8446 -0.8057 H 0 0 0 0 0 0 0.7293 -4.7943 0.9158 H 0 0 0 0 0 0 -1.1293 -0.8295 0.3289 H 0 0 0 0 0 0 0.5820 2.8483 -0.1663 H 0 0 0 0 0 0 1.2283 1.8436 1.1185 H 0 0 0 0 0 0 2.7534 1.7629 -0.8569 H 0 0 0 0 0 0 1.4313 1.2535 -1.8916 H 0 0 0 0 0 0 1.7211 -8.8848 0.3801 H 0 0 0 0 0 0 2.6994 -11.1639 -0.3283 H 0 0 0 0 0 0 0.8019 -12.8887 -1.0412 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 3 8 2 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 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 44 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 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 M END > ZINC03545489 > 11_R_16_6_13_12 > 35.5903 > 8.84171e-05 > 1 > 11_R_16_6_13_12 $$$$ ZINC03597948 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 4.2650 -7.1858 0.9453 C 0 0 0 0 0 0 4.2918 -5.8027 0.6249 O 0 0 0 0 0 0 5.4884 -5.1234 0.7190 C 0 0 0 0 0 0 6.7363 -5.7871 0.8669 C 0 0 0 0 0 0 7.9423 -5.0592 0.8942 C 0 0 0 0 0 0 7.9081 -3.6582 0.8056 C 0 0 0 0 0 0 6.6820 -2.9831 0.6975 C 0 0 0 0 0 0 5.4721 -3.7059 0.6154 C 0 0 0 0 0 0 4.1988 -2.9385 0.4057 C 0 0 0 0 0 0 3.2202 -3.1089 1.1284 O 0 0 0 0 0 0 4.2665 -2.0859 -0.6331 N 0 0 0 0 0 0 3.3071 -1.1638 -1.1319 C 0 0 0 0 0 0 3.6138 -0.5293 -2.3546 C 0 0 0 0 0 0 2.7250 0.4044 -2.9191 C 0 0 0 0 0 0 1.5187 0.7189 -2.2681 C 0 0 0 0 0 0 1.2130 0.1098 -1.0237 C 0 0 0 0 0 0 2.0997 -0.8334 -0.4685 C 0 0 0 0 0 0 0.0561 0.4175 -0.3439 O 0 0 0 0 0 0 -0.5894 1.6064 -0.7851 C 0 0 0 0 0 0 -0.6562 1.6136 -2.3200 C 0 0 0 0 0 0 0.6637 1.6245 -2.8528 O 0 0 0 0 0 0 9.4349 -2.7221 0.7466 S 0 0 0 0 0 0 9.6190 -2.0233 2.0268 O 0 0 0 0 0 0 10.4953 -3.5581 0.1657 O 0 0 0 0 0 0 9.1039 -1.4841 -0.4324 N 0 0 0 0 0 0 9.1745 -0.0727 -0.0528 C 0 0 0 0 0 0 8.5078 0.7229 -1.1945 C 0 0 0 0 0 0 8.1452 -0.3767 -2.1483 C 0 0 0 0 0 0 8.5443 -1.6110 -1.6468 C 0 0 0 0 0 0 8.3227 -2.7896 -2.3844 C 0 0 0 0 0 0 7.6683 -2.6906 -3.6323 C 0 0 0 0 0 0 7.2534 -1.4325 -4.1300 C 0 0 0 0 0 0 7.4940 -0.2554 -3.3881 C 0 0 0 0 0 0 4.6710 -7.3751 1.9400 H 0 0 0 0 0 0 3.2321 -7.5339 0.9403 H 0 0 0 0 0 0 4.8138 -7.7754 0.2101 H 0 0 0 0 0 0 6.7994 -6.8625 0.9328 H 0 0 0 0 0 0 8.8939 -5.5652 0.9729 H 0 0 0 0 0 0 6.6831 -1.9042 0.6417 H 0 0 0 0 0 0 5.1287 -2.1405 -1.1509 H 0 0 0 0 0 0 4.5315 -0.7576 -2.8771 H 0 0 0 0 0 0 2.9619 0.8771 -3.8605 H 0 0 0 0 0 0 1.8301 -1.2783 0.4770 H 0 0 0 0 0 0 -1.5926 1.6416 -0.3602 H 0 0 0 0 0 0 -0.0503 2.4799 -0.4156 H 0 0 0 0 0 0 -1.1980 0.7413 -2.6887 H 0 0 0 0 0 0 -1.1873 2.4974 -2.6735 H 0 0 0 0 0 0 8.6624 0.0968 0.8954 H 0 0 0 0 0 0 10.2191 0.2126 0.0786 H 0 0 0 0 0 0 7.6165 1.2540 -0.8592 H 0 0 0 0 0 0 9.1968 1.4292 -1.6587 H 0 0 0 0 0 0 8.6490 -3.7506 -2.0131 H 0 0 0 0 0 0 7.4920 -3.5834 -4.2149 H 0 0 0 0 0 0 6.7608 -1.3712 -5.0904 H 0 0 0 0 0 0 7.1912 0.7107 -3.7659 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 3 8 2 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 22 1 0 0 0 7 8 1 0 0 0 7 39 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 40 1 0 0 0 12 17 2 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 14 42 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 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 46 1 0 0 0 20 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03597948 > 31.9055 > 7.86016e-05 > 1 $$$$ ZINC03611086 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -10.9995 9.5806 3.7041 C 0 0 0 0 0 0 -10.5152 9.8133 5.0186 O 0 0 0 0 0 0 -10.2129 8.7236 5.8025 C 0 0 0 0 0 0 -10.3350 7.3736 5.3800 C 0 0 0 0 0 0 -10.0012 6.3093 6.2469 C 0 0 0 0 0 0 -9.5377 6.5606 7.5570 C 0 0 0 0 0 0 -9.4275 7.9174 7.9498 C 0 0 0 0 0 0 -9.7518 8.9891 7.1055 C 0 0 0 0 0 0 -8.9567 7.9803 9.2446 O 0 0 0 0 0 0 -8.7830 6.6887 9.6628 C 0 0 0 0 0 0 -9.1011 5.7774 8.6812 C 0 0 0 0 0 0 -9.0228 4.2742 8.7792 C 0 0 0 0 0 0 -8.0614 3.6763 7.7444 C 0 0 0 0 0 0 -8.2939 2.5619 7.2845 O 0 0 0 0 0 0 -7.0105 4.4392 7.3975 N 0 0 0 0 0 0 -5.9793 4.1776 6.4584 C 0 0 0 0 0 0 -5.5813 2.8696 6.0860 C 0 0 0 0 0 0 -4.5344 2.6830 5.1612 C 0 0 0 0 0 0 -3.8770 3.8005 4.6133 C 0 0 0 0 0 0 -4.2598 5.1043 4.9821 C 0 0 0 0 0 0 -5.3053 5.2904 5.9085 C 0 0 0 0 0 0 -2.5568 3.5591 3.4264 S 0 0 0 0 0 0 -1.9143 2.2750 3.7482 O 0 0 0 0 0 0 -1.7519 4.7913 3.4142 O 0 0 0 0 0 0 -3.4031 3.4204 1.9941 N 0 0 0 0 0 0 -2.8012 3.2882 0.8575 C 0 0 0 0 0 0 -1.2777 3.2321 0.6556 C 0 0 0 0 0 0 -0.7164 4.4521 -0.0985 C 0 0 0 0 0 0 -0.8128 4.3393 -1.6283 C 0 0 0 0 0 0 -2.2502 4.2854 -2.1645 C 0 0 0 0 0 0 -3.0309 3.0555 -1.6769 C 0 0 0 0 0 0 -3.5337 3.2143 -0.3192 N 0 0 0 0 0 0 -11.9333 9.0170 3.7174 H 0 0 0 0 0 0 -11.1987 10.5365 3.2198 H 0 0 0 0 0 0 -10.2646 9.0504 3.0969 H 0 0 0 0 0 0 -10.6846 7.1260 4.3886 H 0 0 0 0 0 0 -10.0985 5.2887 5.9064 H 0 0 0 0 0 0 -9.6494 10.0046 7.4538 H 0 0 0 0 0 0 -8.4257 6.5839 10.6788 H 0 0 0 0 0 0 -10.0102 3.8357 8.6287 H 0 0 0 0 0 0 -8.6954 3.9605 9.7708 H 0 0 0 0 0 0 -7.0326 5.3629 7.8025 H 0 0 0 0 0 0 -6.0613 1.9960 6.5025 H 0 0 0 0 0 0 -4.2286 1.6885 4.8699 H 0 0 0 0 0 0 -3.7473 5.9527 4.5520 H 0 0 0 0 0 0 -5.5891 6.2961 6.1834 H 0 0 0 0 0 0 -1.0167 2.3105 0.1349 H 0 0 0 0 0 0 -0.7483 3.1511 1.6018 H 0 0 0 0 0 0 0.3374 4.5561 0.1622 H 0 0 0 0 0 0 -1.1952 5.3679 0.2527 H 0 0 0 0 0 0 -0.2629 3.4592 -1.9646 H 0 0 0 0 0 0 -0.3046 5.1951 -2.0744 H 0 0 0 0 0 0 -2.2007 4.2537 -3.2538 H 0 0 0 0 0 0 -2.7860 5.2029 -1.9165 H 0 0 0 0 0 0 -3.8925 2.9007 -2.3272 H 0 0 0 0 0 0 -2.4255 2.1512 -1.7552 H 0 0 0 0 0 0 -4.5400 3.2524 -0.2570 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 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 38 1 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 12 13 1 0 0 0 12 40 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 2 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03611086 > 10.8183 > 8.2364e-05 > 1 $$$$ ZINC03657875 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.8471 3.9025 -1.9255 C 0 0 0 0 0 0 4.0849 2.6701 -1.6715 N 0 0 0 0 0 0 3.5394 2.4446 -0.3078 C 0 0 2 0 0 0 4.3566 1.9164 0.1862 H 0 0 0 0 0 0 2.3297 1.4624 -0.2693 C 0 0 2 0 0 0 2.2049 1.1388 0.7650 H 0 0 0 0 0 0 2.6330 0.2371 -1.1139 C 0 0 0 0 0 0 2.1072 -1.0268 -0.7642 C 0 0 0 0 0 0 2.3948 -2.1538 -1.5565 C 0 0 0 0 0 0 3.2073 -2.0221 -2.6978 C 0 0 0 0 0 0 3.7359 -0.7638 -3.0450 C 0 0 0 0 0 0 3.4610 0.3746 -2.2542 C 0 0 0 0 0 0 4.0296 1.7198 -2.6402 C 0 0 0 0 0 0 4.4948 1.8833 -3.7700 O 0 0 0 0 0 0 0.9924 2.0656 -0.7518 C 0 0 0 0 0 0 0.9521 2.7182 -1.7938 O 0 0 0 0 0 0 -0.0823 1.8064 0.0114 N 0 0 0 0 0 0 -1.4310 2.2152 -0.1545 C 0 0 0 0 0 0 -1.8287 3.3184 -0.9470 C 0 0 0 0 0 0 -3.1907 3.6768 -1.0539 C 0 0 0 0 0 0 -4.1504 2.9166 -0.3490 C 0 0 0 0 0 0 -3.7595 1.8285 0.4543 C 0 0 0 0 0 0 -2.3936 1.4720 0.5630 C 0 0 0 0 0 0 -1.9285 0.4279 1.3384 O 0 0 0 0 0 0 -2.8790 -0.3686 2.0315 C 0 0 0 0 0 0 -3.6047 4.8287 -1.8811 N 0 3 0 0 0 0 -4.8053 5.0616 -1.9839 O 0 0 0 0 0 0 -2.7339 5.5033 -2.4198 O 0 5 0 0 0 0 3.2860 3.6873 0.5591 C 0 0 0 0 0 0 3.7133 3.6957 1.9041 C 0 0 0 0 0 0 3.4745 4.8138 2.7270 C 0 0 0 0 0 0 2.7948 5.9477 2.2185 C 0 0 0 0 0 0 2.3641 5.9331 0.8782 C 0 0 0 0 0 0 2.6048 4.8176 0.0547 C 0 0 0 0 0 0 2.5168 7.0806 2.9511 O 0 0 0 0 0 0 2.9684 7.1370 4.2959 C 0 0 0 0 0 0 5.7057 3.7274 -2.5762 H 0 0 0 0 0 0 4.2107 4.6410 -2.4136 H 0 0 0 0 0 0 5.2482 4.3408 -1.0122 H 0 0 0 0 0 0 1.4766 -1.1399 0.1057 H 0 0 0 0 0 0 1.9886 -3.1197 -1.2932 H 0 0 0 0 0 0 3.4241 -2.8848 -3.3112 H 0 0 0 0 0 0 4.3554 -0.6709 -3.9266 H 0 0 0 0 0 0 0.0532 1.1645 0.7773 H 0 0 0 0 0 0 -1.0987 3.9106 -1.4783 H 0 0 0 0 0 0 -5.1977 3.1744 -0.4177 H 0 0 0 0 0 0 -4.5306 1.2862 0.9794 H 0 0 0 0 0 0 -2.3596 -1.1577 2.5753 H 0 0 0 0 0 0 -3.4373 0.2202 2.7606 H 0 0 0 0 0 0 -3.5762 -0.8482 1.3430 H 0 0 0 0 0 0 4.2320 2.8430 2.3175 H 0 0 0 0 0 0 3.8227 4.7767 3.7475 H 0 0 0 0 0 0 1.8413 6.7893 0.4773 H 0 0 0 0 0 0 2.2554 4.8342 -0.9684 H 0 0 0 0 0 0 2.6864 8.0962 4.7298 H 0 0 0 0 0 0 2.5119 6.3540 4.9027 H 0 0 0 0 0 0 4.0546 7.0551 4.3556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03657875 > 3_R_2_29_5_4 > 5_S_15_3_7_6 > 41.7297 > 9.78551e-05 > 1 > 3_R_2_29_5_4 > 5_S_15_3_7_6 $$$$ ZINC03839981 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 3.5264 3.5428 -0.4750 C 0 0 0 0 0 0 4.0096 2.4633 0.5140 C 0 0 2 0 0 0 3.7466 2.7857 1.5223 H 0 0 0 0 0 0 5.5095 2.3464 0.4410 C 0 0 0 0 0 0 6.1860 1.1801 0.2045 C 0 0 0 0 0 0 7.9117 1.4023 0.2555 S 0 0 0 0 0 0 7.6399 3.1064 0.6304 C 0 0 0 0 0 0 6.3483 3.4356 0.6942 N 0 0 0 0 0 0 8.6486 4.0359 0.8169 N 0 0 0 0 0 0 10.2767 3.6397 1.2050 S 0 0 0 0 0 0 10.8644 4.9056 1.6625 O 0 0 0 0 0 0 10.2262 2.4668 2.0885 O 0 0 0 0 0 0 11.0155 3.1844 -0.4173 C 0 0 0 0 0 0 12.4671 2.7727 -0.2533 C 0 0 0 0 0 0 13.4995 3.7169 -0.4401 C 0 0 0 0 0 0 14.8457 3.3299 -0.2963 C 0 0 0 0 0 0 15.1662 1.9992 0.0342 C 0 0 0 0 0 0 14.1387 1.0555 0.2242 C 0 0 0 0 0 0 12.7919 1.4403 0.0806 C 0 0 0 0 0 0 5.5290 -0.1427 0.0212 C 0 0 0 0 0 0 4.1497 -0.1711 0.7275 C 0 0 1 0 0 0 3.3159 1.0841 0.2547 C 0 0 1 0 0 0 3.2382 0.9936 -0.8301 H 0 0 0 0 0 0 1.8880 0.9727 0.8321 C 0 0 2 0 0 0 1.9266 0.9570 1.9215 H 0 0 0 0 0 0 1.2155 -0.2928 0.3035 C 0 0 1 0 0 0 1.2760 -0.2995 -0.7881 H 0 0 0 0 0 0 1.9378 -1.5401 0.8182 C 0 0 0 0 0 0 3.4094 -1.4883 0.3462 C 0 0 0 0 0 0 -0.2411 -0.0669 0.6862 C 0 0 1 0 0 0 -0.3925 -0.2615 1.7481 H 0 0 0 0 0 0 -0.3179 1.4443 0.4641 C 0 0 0 0 0 0 -1.3599 2.0642 0.2710 O 0 0 0 0 0 0 0.9255 1.9483 0.4781 O 0 0 0 0 0 0 -1.2534 -0.8627 -0.1543 C 0 0 0 0 0 0 4.3903 -0.1718 2.2626 C 0 0 0 0 0 0 3.7849 3.2837 -1.5019 H 0 0 0 0 0 0 2.4498 3.6955 -0.4306 H 0 0 0 0 0 0 3.9880 4.5060 -0.2558 H 0 0 0 0 0 0 8.3423 4.9275 1.1686 H 0 0 0 0 0 0 10.4424 2.3661 -0.8443 H 0 0 0 0 0 0 10.9284 4.0449 -1.0772 H 0 0 0 0 0 0 13.2690 4.7445 -0.6834 H 0 0 0 0 0 0 15.6335 4.0563 -0.4341 H 0 0 0 0 0 0 16.1992 1.7044 0.1488 H 0 0 0 0 0 0 14.3835 0.0365 0.4865 H 0 0 0 0 0 0 12.0128 0.7084 0.2417 H 0 0 0 0 0 0 6.1731 -0.9387 0.3979 H 0 0 0 0 0 0 5.4112 -0.3268 -1.0475 H 0 0 0 0 0 0 1.8775 -1.5981 1.9052 H 0 0 0 0 0 0 1.4554 -2.4398 0.4347 H 0 0 0 0 0 0 3.9487 -2.3516 0.7395 H 0 0 0 0 0 0 3.4223 -1.6075 -0.7385 H 0 0 0 0 0 0 -1.1846 -0.6078 -1.2126 H 0 0 0 0 0 0 -1.0896 -1.9356 -0.0557 H 0 0 0 0 0 0 -2.2739 -0.6522 0.1680 H 0 0 0 0 0 0 5.0111 -1.0179 2.5598 H 0 0 0 0 0 0 4.9044 0.7262 2.6052 H 0 0 0 0 0 0 3.4708 -0.2442 2.8403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 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 40 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 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 35 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC03839981 > 2_S_4_22_1_3 > 21_S_22_20_29_36 > 22_S_24_21_2_23 > 24_S_34_22_26_25 > 26_S_24_30_28_27 > 30_S_32_26_35_31 > -8.70611 > 8.40732e-05 > 1 > 2_S_4_22_1_3 > 21_S_22_20_29_36 > 22_S_24_21_2_23 > 24_S_34_22_26_25 > 26_S_24_30_28_27 > 30_S_32_26_35_31 $$$$ ZINC03840393 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 10.6845 -9.6556 -3.0729 C 0 0 0 0 0 0 9.5099 -8.8579 -3.0552 O 0 0 0 0 0 0 9.4267 -7.8420 -2.1281 C 0 0 0 0 0 0 10.4306 -7.5511 -1.1726 C 0 0 0 0 0 0 10.2565 -6.4937 -0.2603 C 0 0 0 0 0 0 9.0845 -5.7163 -0.2900 C 0 0 0 0 0 0 8.0692 -5.9886 -1.2366 C 0 0 0 0 0 0 8.2572 -7.0559 -2.1481 C 0 0 0 0 0 0 6.8746 -5.2023 -1.2659 N 0 0 0 0 0 0 6.1347 -4.9080 -0.1875 C 0 0 0 0 0 0 6.3282 -5.2493 0.9791 O 0 0 0 0 0 0 4.9597 -4.0549 -0.6149 C 0 0 2 0 0 0 5.0681 -3.0495 -0.2074 H 0 0 0 0 0 0 3.5816 -4.6616 -0.2732 C 0 0 0 0 0 0 2.4522 -4.0361 -1.1153 C 0 0 2 0 0 0 1.5448 -4.6211 -0.9459 H 0 0 0 0 0 0 2.7974 -4.0903 -2.6195 C 0 0 0 0 0 0 4.1759 -3.4775 -2.9375 C 0 0 0 0 0 0 5.1909 -4.0354 -2.0446 N 0 0 0 0 0 0 6.3200 -4.6853 -2.3809 C 0 0 0 0 0 0 6.7469 -4.7936 -3.5292 O 0 0 0 0 0 0 2.1955 -2.6624 -0.6896 N 0 0 0 0 0 0 1.0141 -2.0361 -0.7762 C 0 0 0 0 0 0 0.0006 -2.5660 -1.2256 O 0 0 0 0 0 0 1.0270 -0.6138 -0.2910 C 0 0 0 0 0 0 2.0038 0.2723 -0.8012 C 0 0 0 0 0 0 2.0392 1.6182 -0.3941 C 0 0 0 0 0 0 1.0904 2.0923 0.5311 C 0 0 0 0 0 0 0.1158 1.2174 1.0455 C 0 0 0 0 0 0 0.0656 -0.1422 0.6419 C 0 0 0 0 0 0 -0.8593 -1.0362 1.1438 O 0 0 0 0 0 0 -1.9335 -0.5378 1.9276 C 0 0 0 0 0 0 1.0988 3.7742 1.0775 S 0 0 0 0 0 0 2.0993 4.7421 -0.0854 C 0 0 0 0 0 0 11.5712 -9.0552 -3.2806 H 0 0 0 0 0 0 10.8193 -10.1874 -2.1301 H 0 0 0 0 0 0 10.6001 -10.4021 -3.8626 H 0 0 0 0 0 0 11.3427 -8.1253 -1.1169 H 0 0 0 0 0 0 11.0247 -6.2794 0.4682 H 0 0 0 0 0 0 8.9717 -4.9127 0.4239 H 0 0 0 0 0 0 7.4988 -7.2872 -2.8822 H 0 0 0 0 0 0 3.3740 -4.5487 0.7922 H 0 0 0 0 0 0 3.5998 -5.7377 -0.4571 H 0 0 0 0 0 0 2.7926 -5.1325 -2.9432 H 0 0 0 0 0 0 2.0210 -3.5981 -3.2079 H 0 0 0 0 0 0 4.1496 -2.3954 -2.8062 H 0 0 0 0 0 0 4.4321 -3.6572 -3.9836 H 0 0 0 0 0 0 2.9477 -2.1374 -0.2760 H 0 0 0 0 0 0 2.7236 -0.0763 -1.5277 H 0 0 0 0 0 0 2.7956 2.2713 -0.8001 H 0 0 0 0 0 0 -0.5861 1.6188 1.7597 H 0 0 0 0 0 0 -2.6202 -1.3535 2.1534 H 0 0 0 0 0 0 -1.5797 -0.1337 2.8768 H 0 0 0 0 0 0 -2.4972 0.2285 1.3936 H 0 0 0 0 0 0 3.1466 4.4443 -0.0362 H 0 0 0 0 0 0 1.7386 4.6073 -1.1054 H 0 0 0 0 0 0 2.0362 5.8015 0.1632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 20 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 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03840393 > 12_S_19_10_14_13 > 15_S_22_14_17_16 > 48.6554 > 5.62099e-05 > 1 > 12_S_19_10_14_13 > 15_S_22_14_17_16 $$$$ ZINC03859536 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.3165 10.9843 7.7788 C 0 0 0 0 0 0 3.9952 11.4397 6.3503 C 0 0 0 0 0 0 3.2808 10.3570 5.5326 C 0 0 0 0 0 0 2.9201 10.9419 3.8482 S 0 0 0 0 0 0 2.0691 9.5671 3.0122 C 0 0 0 0 0 0 1.9016 8.4378 3.7263 N 0 0 0 0 0 0 2.2293 8.4254 4.6794 H 0 0 0 0 0 0 1.2814 7.2916 3.1523 C 0 0 0 0 0 0 1.1738 6.3070 3.8708 O 0 0 0 0 0 0 0.8406 7.4420 1.7584 C 0 0 0 0 0 0 1.0469 8.6133 1.1070 C 0 0 0 0 0 0 1.6626 9.7096 1.7231 N 0 3 0 0 0 0 1.8981 10.9574 1.0224 C 0 0 0 0 0 0 1.1170 12.0919 1.3301 C 0 0 0 0 0 0 1.3353 13.2945 0.6303 C 0 0 0 0 0 0 2.3246 13.3590 -0.3709 C 0 0 0 0 0 0 3.0996 12.2228 -0.6772 C 0 0 0 0 0 0 2.8880 11.0163 0.0180 C 0 0 0 0 0 0 0.6443 8.8372 -0.1602 O 0 0 0 0 0 0 0.1023 6.2811 1.0769 C 0 0 1 0 0 0 0.0518 6.4486 0.0009 H 0 0 0 0 0 0 0.6505 4.8980 1.2927 C 0 0 0 0 0 0 1.9255 4.3977 0.9903 C 0 0 0 0 0 0 2.1833 3.0415 1.2821 C 0 0 0 0 0 0 1.1875 2.2024 1.8649 C 0 0 0 0 0 0 -0.0945 2.7483 2.1766 C 0 0 0 0 0 0 -0.3292 4.1013 1.8572 C 0 0 0 0 0 0 -1.5355 4.9310 2.0357 C 0 0 0 0 0 0 -2.6127 4.6119 2.5287 O 0 0 0 0 0 0 -1.2311 6.1761 1.5690 O 0 0 0 0 0 0 -1.1283 2.0245 2.7278 O 0 0 0 0 0 0 -0.8167 1.1285 3.7854 C 0 0 0 0 0 0 1.4079 0.8651 2.1216 O 0 0 0 0 0 0 2.6249 0.2692 1.6965 C 0 0 0 0 0 0 4.8230 11.7763 8.3323 H 0 0 0 0 0 0 3.4114 10.7287 8.3312 H 0 0 0 0 0 0 4.9720 10.1127 7.7840 H 0 0 0 0 0 0 4.9214 11.7294 5.8512 H 0 0 0 0 0 0 3.3779 12.3386 6.3928 H 0 0 0 0 0 0 2.3485 10.0830 6.0287 H 0 0 0 0 0 0 3.9091 9.4667 5.4812 H 0 0 0 0 0 0 0.3530 12.0538 2.0942 H 0 0 0 0 0 0 0.7451 14.1721 0.8583 H 0 0 0 0 0 0 2.4903 14.2852 -0.9059 H 0 0 0 0 0 0 3.8576 12.2829 -1.4469 H 0 0 0 0 0 0 3.4898 10.1515 -0.2254 H 0 0 0 0 0 0 0.7702 9.7474 -0.3941 H 0 0 0 0 0 0 2.6836 5.0174 0.5350 H 0 0 0 0 0 0 3.1612 2.6575 1.0360 H 0 0 0 0 0 0 -0.5956 0.1325 3.4015 H 0 0 0 0 0 0 0.0225 1.4749 4.3907 H 0 0 0 0 0 0 -1.6815 1.0379 4.4425 H 0 0 0 0 0 0 2.6013 -0.7956 1.9281 H 0 0 0 0 0 0 3.4824 0.6984 2.2159 H 0 0 0 0 0 0 2.7643 0.3671 0.6190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 19 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 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 33 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M CHG 1 12 1 M END > ZINC03859536 > 20_R_30_10_22_21 > 88.2273 > 0.000105332 > 1 > 20_R_30_10_22_21 $$$$ ZINC03928764 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.4730 2.5245 1.1921 C 0 0 0 0 0 0 -1.1744 1.7955 1.0726 C 0 0 0 0 0 0 -0.0541 1.9980 0.2958 C 0 0 0 0 0 0 0.8577 0.9261 0.5895 C 0 0 0 0 0 0 2.1399 0.4910 0.1753 C 0 0 0 0 0 0 2.7325 -0.6615 0.7363 C 0 0 0 0 0 0 2.0539 -1.4148 1.7217 C 0 0 0 0 0 0 0.7807 -0.9994 2.1564 C 0 0 0 0 0 0 0.2102 0.1482 1.5840 C 0 0 0 0 0 0 -1.0261 0.6936 1.8737 O 0 0 0 0 0 0 2.6245 -2.5284 2.2811 O 0 0 0 0 0 0 2.9295 -3.5704 1.4430 C 0 0 0 0 0 0 1.9264 -4.3985 0.9235 C 0 0 0 0 0 0 2.3078 -5.4530 0.0813 C 0 0 0 0 0 0 3.5829 -5.7259 -0.2631 N 0 0 0 0 0 0 4.5469 -4.9455 0.2302 C 0 0 0 0 0 0 4.2584 -3.8494 1.0971 C 0 0 0 0 0 0 5.7285 -3.0262 1.5967 S 0 0 0 0 0 0 6.6902 -4.0904 0.6060 C 0 0 0 0 0 0 5.9608 -5.0713 -0.0222 C 0 0 0 0 0 0 8.1564 -3.9079 0.6430 C 0 0 0 0 0 0 8.8552 -4.8360 1.0462 O 0 0 0 0 0 0 8.6873 -2.7547 0.1791 N 0 0 0 0 0 0 7.9753 -1.6790 -0.5170 C 0 0 0 0 0 0 9.0394 -0.6434 -0.8860 C 0 0 0 0 0 0 10.3382 -1.4348 -0.9207 C 0 0 2 0 0 0 10.4390 -1.9001 -1.9035 H 0 0 0 0 0 0 10.1282 -2.5084 0.1488 C 0 0 0 0 0 0 11.4377 -0.5810 -0.6490 O 0 0 0 0 0 0 12.7002 -1.1962 -0.8530 C 0 0 0 0 0 0 0.2344 3.0412 -0.7194 C 0 0 0 0 0 0 0.9456 2.8338 -1.6986 O 0 0 0 0 0 0 -0.2864 4.2418 -0.4486 N 0 0 0 0 0 0 -0.0956 5.4120 -1.2934 C 0 0 0 0 0 0 -3.2460 1.8792 1.6111 H 0 0 0 0 0 0 -2.3731 3.3918 1.8442 H 0 0 0 0 0 0 -2.8216 2.8648 0.2168 H 0 0 0 0 0 0 2.6618 1.0554 -0.5845 H 0 0 0 0 0 0 3.7152 -0.9690 0.4071 H 0 0 0 0 0 0 0.2475 -1.5505 2.9143 H 0 0 0 0 0 0 0.8878 -4.2257 1.1642 H 0 0 0 0 0 0 1.5573 -6.1081 -0.3370 H 0 0 0 0 0 0 6.3831 -5.8532 -0.6329 H 0 0 0 0 0 0 7.5024 -2.0820 -1.4140 H 0 0 0 0 0 0 7.2029 -1.2196 0.0984 H 0 0 0 0 0 0 8.8313 -0.1316 -1.8260 H 0 0 0 0 0 0 9.0947 0.1141 -0.1025 H 0 0 0 0 0 0 10.4360 -2.1473 1.1311 H 0 0 0 0 0 0 10.7048 -3.4078 -0.0747 H 0 0 0 0 0 0 12.8453 -2.0475 -0.1871 H 0 0 0 0 0 0 12.8131 -1.5348 -1.8837 H 0 0 0 0 0 0 13.4930 -0.4764 -0.6492 H 0 0 0 0 0 0 -0.8129 4.3466 0.4031 H 0 0 0 0 0 0 0.9640 5.6604 -1.3729 H 0 0 0 0 0 0 -0.4785 5.2283 -2.2986 H 0 0 0 0 0 0 -0.6197 6.2725 -0.8780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 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 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 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 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03928764 > 26_R_29_28_25_27 > -30.8991 > 5.70601e-05 > 1 > 26_R_29_28_25_27 $$$$ ZINC03994433 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.8451 6.9587 -4.5870 C 0 0 0 0 0 0 3.9038 6.3475 -3.7748 N 0 0 0 0 0 0 3.8998 6.7179 -2.3512 C 0 0 0 0 0 0 3.2525 5.6310 -1.4674 C 0 0 0 0 0 0 3.4903 5.9651 0.3072 S 0 3 1 0 0 0 2.1824 7.1930 0.6021 C 0 0 0 0 0 0 2.9299 4.4905 1.1367 C 0 0 0 0 0 0 3.7321 3.9114 2.0575 C 0 0 0 0 0 0 3.3418 2.6915 2.7747 C 0 0 0 0 0 0 4.1499 2.0544 3.7460 C 0 0 0 0 0 0 3.6938 0.8846 4.3841 C 0 0 0 0 0 0 2.4346 0.3474 4.0578 C 0 0 0 0 0 0 1.6292 0.9803 3.0926 C 0 0 0 0 0 0 2.0790 2.1508 2.4502 C 0 0 0 0 0 0 1.2668 2.7467 1.5120 O 0 0 0 0 0 0 1.6033 3.8826 0.8334 C 0 0 0 0 0 0 0.8415 4.3817 0.0092 O 0 0 0 0 0 0 4.9380 4.4167 2.3659 O 0 0 0 0 0 0 4.8030 5.4405 -4.2350 C 0 0 0 0 0 0 5.5097 4.7968 -3.4598 O 0 0 0 0 0 0 4.9077 5.1904 -5.7122 C 0 0 0 0 0 0 5.0961 6.2549 -6.6208 C 0 0 0 0 0 0 5.2114 6.0057 -8.0090 C 0 0 0 0 0 0 5.1519 4.6737 -8.4743 C 0 0 0 0 0 0 5.0058 3.5925 -7.5750 C 0 0 0 0 0 0 4.8877 3.8643 -6.1911 C 0 0 0 0 0 0 4.9845 2.3206 -8.1080 O 0 0 0 0 0 0 5.0333 1.2124 -7.2225 C 0 0 0 0 0 0 5.2822 4.4350 -9.8177 O 0 0 0 0 0 0 4.0471 4.2049 -10.4737 C 0 0 0 0 0 0 5.3717 6.9968 -8.9545 O 0 0 0 0 0 0 5.5977 8.3272 -8.5158 C 0 0 0 0 0 0 3.2011 7.8778 -5.0539 H 0 0 0 0 0 0 2.4950 6.2907 -5.3765 H 0 0 0 0 0 0 1.9694 7.2099 -3.9878 H 0 0 0 0 0 0 3.3913 7.6728 -2.2140 H 0 0 0 0 0 0 4.9300 6.8906 -2.0304 H 0 0 0 0 0 0 3.7049 4.6588 -1.6636 H 0 0 0 0 0 0 2.1955 5.5380 -1.7126 H 0 0 0 0 0 0 2.0905 7.3894 1.6704 H 0 0 0 0 0 0 2.4310 8.1314 0.1068 H 0 0 0 0 0 0 1.2135 6.8634 0.2297 H 0 0 0 0 0 0 5.1208 2.4368 4.0228 H 0 0 0 0 0 0 4.3096 0.3953 5.1266 H 0 0 0 0 0 0 2.0857 -0.5509 4.5484 H 0 0 0 0 0 0 0.6625 0.5640 2.8457 H 0 0 0 0 0 0 5.3401 3.8438 3.0057 H 0 0 0 0 0 0 5.1554 7.2608 -6.2368 H 0 0 0 0 0 0 4.7795 3.0635 -5.4753 H 0 0 0 0 0 0 5.9092 1.2568 -6.5737 H 0 0 0 0 0 0 4.1316 1.1505 -6.6123 H 0 0 0 0 0 0 5.1007 0.2926 -7.8035 H 0 0 0 0 0 0 3.3742 5.0550 -10.3526 H 0 0 0 0 0 0 4.2222 4.0657 -11.5403 H 0 0 0 0 0 0 3.5511 3.3097 -10.0970 H 0 0 0 0 0 0 5.7765 8.9641 -9.3822 H 0 0 0 0 0 0 4.7301 8.7254 -7.9884 H 0 0 0 0 0 0 6.4764 8.3921 -7.8727 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 19 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 47 1 0 0 0 19 20 2 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 22 48 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M CHG 1 5 1 M END > ZINC03994433 > 5_R_7_4_6 > 37.7889 > 5.66585e-05 > 1 > 5_R_7_4_6 $$$$ ZINC04005330 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.8517 -0.0096 3.6912 C 0 0 0 0 0 0 -2.0881 1.0527 3.0612 N 0 0 0 0 0 0 -2.0526 2.3746 3.5137 C 0 0 0 0 0 0 -1.3295 3.3519 2.8646 C 0 0 0 0 0 0 -0.5667 2.9961 1.6521 C 0 0 0 0 0 0 0.1315 3.7854 1.0086 O 0 0 0 0 0 0 -0.6289 1.6476 1.2509 N 0 0 0 0 0 0 -1.3367 0.6497 1.9352 C 0 0 0 0 0 0 -1.3017 -0.5301 1.5751 O 0 0 0 0 0 0 0.1396 1.2731 0.0768 C 0 0 0 0 0 0 -1.3339 4.7700 3.3720 C 0 0 0 0 0 0 -1.5308 5.0553 4.5600 O 0 0 0 0 0 0 -1.1144 5.9288 2.3890 C 0 0 0 0 0 0 -1.7911 7.5128 2.9861 S 0 0 0 0 0 0 -1.2904 8.5437 1.6442 C 0 0 0 0 0 0 -0.7650 8.0581 0.5172 N 0 0 0 0 0 0 -0.5464 9.1964 -0.2393 C 0 0 0 0 0 0 -0.0079 9.3411 -1.5355 C 0 0 0 0 0 0 0.1204 10.6209 -2.1183 C 0 0 0 0 0 0 -0.2882 11.7730 -1.4126 C 0 0 0 0 0 0 -0.8288 11.6527 -0.1165 C 0 0 0 0 0 0 -0.9517 10.3724 0.4540 C 0 0 0 0 0 0 -1.4209 9.8922 1.6639 N 0 0 0 0 0 0 -1.9625 10.5773 2.7692 C 0 0 0 0 0 0 -3.2826 11.0652 2.7102 C 0 0 0 0 0 0 -3.8251 11.7684 3.8034 C 0 0 0 0 0 0 -3.0477 11.9963 4.9668 C 0 0 0 0 0 0 -1.7254 11.5105 5.0084 C 0 0 0 0 0 0 -1.1796 10.8071 3.9180 C 0 0 0 0 0 0 -3.4966 12.6732 6.0791 O 0 0 0 0 0 0 -4.8367 13.1427 6.0829 C 0 0 0 0 0 0 -2.7960 2.6340 4.6621 N 0 0 0 0 0 0 -2.1526 -0.5904 4.2946 H 0 0 0 0 0 0 -3.6515 0.4092 4.2976 H 0 0 0 0 0 0 -3.3166 -0.6211 2.9149 H 0 0 0 0 0 0 -0.1853 0.3079 -0.3122 H 0 0 0 0 0 0 1.1867 1.2399 0.3806 H 0 0 0 0 0 0 -0.0277 2.0245 -0.6971 H 0 0 0 0 0 0 -0.0453 6.0483 2.2126 H 0 0 0 0 0 0 -1.5813 5.6914 1.4331 H 0 0 0 0 0 0 0.3046 8.4592 -2.0735 H 0 0 0 0 0 0 0.5355 10.7191 -3.1124 H 0 0 0 0 0 0 -0.1842 12.7494 -1.8679 H 0 0 0 0 0 0 -1.1430 12.5251 0.4369 H 0 0 0 0 0 0 -3.8842 10.8992 1.8284 H 0 0 0 0 0 0 -4.8408 12.1230 3.7237 H 0 0 0 0 0 0 -1.1247 11.6794 5.8900 H 0 0 0 0 0 0 -0.1641 10.4423 3.9701 H 0 0 0 0 0 0 -5.0419 13.6366 7.0326 H 0 0 0 0 0 0 -5.0056 13.8718 5.2893 H 0 0 0 0 0 0 -5.5473 12.3218 5.9782 H 0 0 0 0 0 0 -3.0706 1.8833 5.2774 H 0 0 0 0 0 0 -2.6408 3.5271 5.1288 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 8 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 10 1 0 0 0 8 9 2 0 0 0 10 36 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 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04005330 > 39.0759 > 0.000107104 > 1 $$$$ ZINC04005330 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.3641 -0.2649 4.0564 C 0 0 0 0 0 0 -1.8861 0.8314 3.2324 N 0 0 0 0 0 0 -1.9235 2.1723 3.6221 C 0 0 0 0 0 0 -1.4307 3.1837 2.8244 C 0 0 0 0 0 0 -0.8553 2.8367 1.5061 C 0 0 0 0 0 0 -0.3771 3.6571 0.7114 O 0 0 0 0 0 0 -0.8778 1.4746 1.1530 N 0 0 0 0 0 0 -1.4094 0.4564 1.9572 C 0 0 0 0 0 0 -1.4627 -0.7114 1.5657 O 0 0 0 0 0 0 -0.3434 1.1205 -0.1511 C 0 0 0 0 0 0 -1.5014 4.6262 3.2733 C 0 0 0 0 0 0 -1.7015 4.9688 4.4428 O 0 0 0 0 0 0 -1.3149 5.7556 2.2451 C 0 0 0 0 0 0 -1.7884 7.4046 2.8508 S 0 0 0 0 0 0 -1.2416 8.5512 1.6335 C 0 0 0 0 0 0 -0.3370 9.4067 -0.2376 C 0 0 0 0 0 0 0.2846 9.6229 -1.4664 C 0 0 0 0 0 0 0.4106 10.9671 -1.8869 C 0 0 0 0 0 0 -0.0716 12.0338 -1.0962 C 0 0 0 0 0 0 -0.7009 11.7988 0.1464 C 0 0 0 0 0 0 -0.8204 10.4720 0.5496 C 0 0 0 0 0 0 -1.3770 9.9088 1.6986 N 0 0 0 0 0 0 -1.9737 10.6315 2.7486 C 0 0 0 0 0 0 -3.2680 11.1649 2.5884 C 0 0 0 0 0 0 -3.8600 11.9021 3.6323 C 0 0 0 0 0 0 -3.1602 12.1151 4.8462 C 0 0 0 0 0 0 -1.8658 11.5776 4.9900 C 0 0 0 0 0 0 -1.2705 10.8383 3.9511 C 0 0 0 0 0 0 -3.6589 12.8241 5.9154 O 0 0 0 0 0 0 -4.9883 13.3182 5.8359 C 0 0 0 0 0 0 -2.5345 2.4136 4.8491 N 0 0 0 0 0 0 -1.7373 -1.1450 3.8987 H 0 0 0 0 0 0 -2.2802 0.0039 5.1075 H 0 0 0 0 0 0 -3.3994 -0.4522 3.7685 H 0 0 0 0 0 0 -0.1564 0.0485 -0.2215 H 0 0 0 0 0 0 0.6082 1.6376 -0.2849 H 0 0 0 0 0 0 -1.0791 1.4346 -0.8925 H 0 0 0 0 0 0 -0.2622 5.7854 1.9655 H 0 0 0 0 0 0 -1.9032 5.5350 1.3544 H 0 0 0 0 0 0 0.6606 8.8159 -2.0817 H 0 0 0 0 0 0 0.8889 11.1877 -2.8355 H 0 0 0 0 0 0 0.0445 13.0531 -1.4485 H 0 0 0 0 0 0 -1.0702 12.6102 0.7614 H 0 0 0 0 0 0 -3.8200 11.0091 1.6731 H 0 0 0 0 0 0 -4.8545 12.2932 3.4807 H 0 0 0 0 0 0 -1.3282 11.7333 5.9144 H 0 0 0 0 0 0 -0.2785 10.4343 4.0916 H 0 0 0 0 0 0 -5.2405 13.8228 6.7686 H 0 0 0 0 0 0 -5.0963 14.0447 5.0295 H 0 0 0 0 0 0 -5.7072 12.5100 5.6944 H 0 0 0 0 0 0 -2.8157 1.6705 5.4725 H 0 0 0 0 0 0 -2.4842 3.3412 5.2670 H 0 0 0 0 0 0 -0.6172 8.2379 0.4656 N 0 3 0 0 0 0 -0.4035 7.2923 0.1838 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 35 1 0 0 0 10 36 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 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 53 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 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 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04005330 > 59.6543 > 8.11384e-05 > 1 $$$$ ZINC04034688 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.0989 6.6076 0.2824 C 0 0 0 0 0 0 0.0733 5.5133 0.3447 C 0 0 0 0 0 0 0.3262 4.1041 0.4299 C 0 0 0 0 0 0 1.4611 3.2655 0.4819 C 0 0 0 0 0 0 1.3132 1.8640 0.5615 C 0 0 0 0 0 0 0.0345 1.2661 0.6009 C 0 0 0 0 0 0 -1.1149 2.0827 0.5504 C 0 0 0 0 0 0 -0.9429 3.4749 0.4659 C 0 0 0 0 0 0 -1.9273 4.4330 0.4061 O 0 0 0 0 0 0 -1.3018 5.6604 0.3339 C 0 0 0 0 0 0 -2.1661 6.8618 0.2596 C 0 0 0 0 0 0 -1.6988 7.9942 0.1561 O 0 0 0 0 0 0 -3.4780 6.6231 0.3141 N 0 0 0 0 0 0 -4.5094 7.6442 0.2613 C 0 0 0 0 0 0 -5.8877 7.0405 0.0613 C 0 0 0 0 0 0 -6.1035 6.0747 -0.9588 C 0 0 0 0 0 0 -7.3815 5.5030 -1.1552 C 0 0 0 0 0 0 -8.4225 5.9233 -0.3131 C 0 0 0 0 0 0 -8.2188 6.8636 0.6752 C 0 0 0 0 0 0 -6.9605 7.4471 0.8912 C 0 0 0 0 0 0 -9.3824 7.0879 1.3361 O 0 0 0 0 0 0 -10.3359 6.2543 0.7281 C 0 0 0 0 0 0 -9.7202 5.5275 -0.3044 O 0 0 0 0 0 0 2.7806 0.8370 0.6123 S 0 0 0 0 0 0 3.8845 1.6398 1.1584 O 0 0 0 0 0 0 2.4215 -0.4647 1.1933 O 0 0 0 0 0 0 3.0967 0.5963 -1.0704 N 0 0 0 0 0 0 2.3011 -0.3914 -1.8191 C 0 0 0 0 0 0 3.1946 -1.5255 -2.3460 C 0 0 0 0 0 0 3.9254 -1.1860 -3.6527 C 0 0 0 0 0 0 4.8604 0.0279 -3.5523 C 0 0 0 0 0 0 4.1106 1.3440 -3.2891 C 0 0 0 0 0 0 3.8539 1.6346 -1.7973 C 0 0 0 0 0 0 1.0078 7.1813 -0.6405 H 0 0 0 0 0 0 0.9814 7.3051 1.1126 H 0 0 0 0 0 0 2.1144 6.2139 0.3267 H 0 0 0 0 0 0 2.4544 3.6879 0.4700 H 0 0 0 0 0 0 -0.0472 0.1899 0.6744 H 0 0 0 0 0 0 -2.1061 1.6567 0.5815 H 0 0 0 0 0 0 -3.7546 5.6579 0.4132 H 0 0 0 0 0 0 -4.4778 8.2298 1.1817 H 0 0 0 0 0 0 -4.3085 8.3348 -0.5603 H 0 0 0 0 0 0 -5.2879 5.7736 -1.6007 H 0 0 0 0 0 0 -7.5572 4.7695 -1.9281 H 0 0 0 0 0 0 -6.8270 8.1816 1.6718 H 0 0 0 0 0 0 -11.1432 6.8615 0.3169 H 0 0 0 0 0 0 -10.7442 5.5649 1.4681 H 0 0 0 0 0 0 1.5582 -0.8249 -1.1487 H 0 0 0 0 0 0 1.7290 0.0903 -2.6119 H 0 0 0 0 0 0 2.5713 -2.4023 -2.5262 H 0 0 0 0 0 0 3.9087 -1.8254 -1.5771 H 0 0 0 0 0 0 3.1966 -1.0223 -4.4475 H 0 0 0 0 0 0 4.5093 -2.0546 -3.9596 H 0 0 0 0 0 0 5.3975 0.1179 -4.4973 H 0 0 0 0 0 0 5.6222 -0.1363 -2.7887 H 0 0 0 0 0 0 3.1855 1.3854 -3.8646 H 0 0 0 0 0 0 4.7194 2.1626 -3.6754 H 0 0 0 0 0 0 3.3196 2.5804 -1.7045 H 0 0 0 0 0 0 4.8081 1.7784 -1.2878 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 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 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 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 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 33 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC04034688 > -0.414263 > 9.67539e-05 > 1 $$$$ ZINC04035371 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 3.3509 10.6754 -0.1432 C 0 0 0 0 0 0 2.3675 9.5521 0.2044 C 0 0 2 0 0 0 2.8746 8.8176 0.8318 H 0 0 0 0 0 0 1.7996 8.8220 -1.0512 C 0 0 0 0 0 0 0.3013 8.7022 -0.8726 C 0 0 0 0 0 0 -0.1962 9.3494 0.1750 C 0 0 0 0 0 0 -1.6032 9.3082 0.5492 C 0 0 0 0 0 0 -2.0647 9.8819 1.5386 O 0 0 0 0 0 0 -2.3572 8.5107 -0.2747 N 0 0 0 0 0 0 -1.8099 7.9292 -1.4655 C 0 0 0 0 0 0 -0.5333 7.9826 -1.7207 N 0 0 0 0 0 0 -3.0223 7.1116 -2.5668 S 0 0 0 0 0 0 -1.9827 5.8799 -3.4127 C 0 0 0 0 0 0 -1.6142 4.7178 -2.4893 C 0 0 0 0 0 0 -2.2084 3.6485 -2.6045 O 0 0 0 0 0 0 -0.6429 4.9602 -1.5927 N 0 0 0 0 0 0 -0.2669 4.1946 -0.4594 C 0 0 0 0 0 0 -0.4131 2.7800 -0.3862 C 0 0 0 0 0 0 -0.0350 2.0744 0.7789 C 0 0 0 0 0 0 0.4931 2.8107 1.8500 C 0 0 0 0 0 0 0.6533 4.1779 1.7780 C 0 0 0 0 0 0 0.2895 4.9031 0.6335 C 0 0 0 0 0 0 1.1793 4.6373 2.9416 O 0 0 0 0 0 0 1.3374 3.5083 3.7621 C 0 0 0 0 0 0 0.9129 2.3671 3.0615 O 0 0 0 0 0 0 -3.6458 7.9975 0.2485 C 0 0 0 0 0 0 -3.4755 6.6717 0.9851 C 0 0 0 0 0 0 -3.9165 5.4679 0.3942 C 0 0 0 0 0 0 -3.6943 4.2359 1.0385 C 0 0 0 0 0 0 -3.0415 4.1996 2.2848 C 0 0 0 0 0 0 -2.6162 5.3976 2.8889 C 0 0 0 0 0 0 -2.8335 6.6293 2.2422 C 0 0 0 0 0 0 0.9594 10.1774 1.1800 S 0 0 0 0 0 0 2.8712 11.4495 -0.7429 H 0 0 0 0 0 0 3.7372 11.1483 0.7603 H 0 0 0 0 0 0 4.2022 10.2927 -0.7066 H 0 0 0 0 0 0 2.2504 7.8365 -1.1727 H 0 0 0 0 0 0 1.9939 9.3891 -1.9623 H 0 0 0 0 0 0 -1.0861 6.3465 -3.8211 H 0 0 0 0 0 0 -2.5427 5.4854 -4.2606 H 0 0 0 0 0 0 -0.2720 5.9015 -1.6217 H 0 0 0 0 0 0 -0.8183 2.2181 -1.2145 H 0 0 0 0 0 0 -0.1518 1.0033 0.8459 H 0 0 0 0 0 0 0.4126 5.9755 0.6149 H 0 0 0 0 0 0 2.3868 3.3994 4.0383 H 0 0 0 0 0 0 0.7371 3.6265 4.6650 H 0 0 0 0 0 0 -4.0909 8.7007 0.9546 H 0 0 0 0 0 0 -4.4194 7.9206 -0.5136 H 0 0 0 0 0 0 -4.4108 5.4738 -0.5662 H 0 0 0 0 0 0 -4.0147 3.3168 0.5690 H 0 0 0 0 0 0 -2.8616 3.2530 2.7735 H 0 0 0 0 0 0 -2.1125 5.3716 3.8442 H 0 0 0 0 0 0 -2.4950 7.5406 2.7151 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 33 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 11 1 0 0 0 5 6 2 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 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 39 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 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 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 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04035371 > 2_R_33_4_1_3 > 16.6567 > 0.000149352 > 1 > 2_R_33_4_1_3 $$$$ ZINC04035603 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 2.1453 4.1737 1.2014 C 0 0 0 0 0 0 1.1458 3.3473 0.4457 C 0 0 0 0 0 0 1.2814 1.9711 0.0665 C 0 0 0 0 0 0 2.2537 0.9575 0.2109 C 0 0 0 0 0 0 2.0337 -0.3283 -0.3286 C 0 0 0 0 0 0 0.8304 -0.6426 -0.9977 C 0 0 0 0 0 0 -0.1565 0.3532 -1.1541 C 0 0 0 0 0 0 0.0917 1.6304 -0.6233 C 0 0 0 0 0 0 -0.7353 2.7274 -0.6723 O 0 0 0 0 0 0 -0.0885 3.7587 -0.0237 C 0 0 0 0 0 0 -0.7897 5.0618 0.0524 C 0 0 0 0 0 0 -0.2751 6.0444 0.5830 O 0 0 0 0 0 0 -2.0083 5.0817 -0.4944 N 0 0 0 0 0 0 -2.8859 6.2387 -0.5899 C 0 0 2 0 0 0 -2.2755 7.1358 -0.7171 H 0 0 0 0 0 0 -3.6943 6.3927 0.7132 C 0 0 0 0 0 0 -4.8580 7.3731 0.5509 C 0 0 0 0 0 0 -5.8322 6.8940 -0.5300 C 0 0 0 0 0 0 -5.1382 6.4778 -1.8174 C 0 0 0 0 0 0 -3.7556 6.1577 -1.8463 C 0 0 0 0 0 0 -3.1624 5.7813 -3.0735 C 0 0 0 0 0 0 -3.9304 5.7064 -4.2504 C 0 0 0 0 0 0 -5.3022 6.0127 -4.2135 C 0 0 0 0 0 0 -5.9023 6.3980 -3.0008 C 0 0 0 0 0 0 3.2995 -1.5814 -0.1327 S 0 0 0 0 0 0 4.1060 -1.2348 1.0462 O 0 0 0 0 0 0 2.6651 -2.9014 -0.2549 O 0 0 0 0 0 0 4.3008 -1.3595 -1.5221 N 0 0 0 0 0 0 3.8137 -1.8093 -2.8376 C 0 0 0 0 0 0 3.3023 -0.6226 -3.6749 C 0 0 0 0 0 0 4.3044 0.3821 -3.7596 O 0 0 0 0 0 0 4.6368 0.9105 -2.4823 C 0 0 0 0 0 0 5.2078 -0.1995 -1.5796 C 0 0 0 0 0 0 2.4788 5.0271 0.6098 H 0 0 0 0 0 0 1.7152 4.5655 2.1239 H 0 0 0 0 0 0 3.0284 3.5949 1.4717 H 0 0 0 0 0 0 3.1736 1.1560 0.7399 H 0 0 0 0 0 0 0.6793 -1.6430 -1.3807 H 0 0 0 0 0 0 -1.0864 0.1464 -1.6619 H 0 0 0 0 0 0 -2.3220 4.2163 -0.9073 H 0 0 0 0 0 0 -4.1034 5.4254 1.0086 H 0 0 0 0 0 0 -3.0379 6.7098 1.5249 H 0 0 0 0 0 0 -5.3833 7.5064 1.4970 H 0 0 0 0 0 0 -4.4618 8.3514 0.2750 H 0 0 0 0 0 0 -6.3965 6.0358 -0.1626 H 0 0 0 0 0 0 -6.5603 7.6780 -0.7427 H 0 0 0 0 0 0 -2.1067 5.5560 -3.1207 H 0 0 0 0 0 0 -3.4658 5.4185 -5.1824 H 0 0 0 0 0 0 -5.8938 5.9567 -5.1159 H 0 0 0 0 0 0 -6.9566 6.6340 -2.9828 H 0 0 0 0 0 0 4.6372 -2.2946 -3.3622 H 0 0 0 0 0 0 3.0353 -2.5640 -2.7217 H 0 0 0 0 0 0 2.3882 -0.2024 -3.2555 H 0 0 0 0 0 0 3.0563 -0.9583 -4.6826 H 0 0 0 0 0 0 3.7600 1.3784 -2.0354 H 0 0 0 0 0 0 5.3770 1.7004 -2.6115 H 0 0 0 0 0 0 5.4079 0.1821 -0.5780 H 0 0 0 0 0 0 6.1662 -0.5325 -1.9787 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 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 40 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 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 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC04035603 > 14_R_13_20_16_15 > -17.2816 > 0.000144594 > 1 > 14_R_13_20_16_15 $$$$ ZINC04037779 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.7917 1.9613 -0.3448 C 0 0 0 0 0 0 2.4954 1.3404 -0.0686 N 0 0 0 0 0 0 1.3048 2.0928 -0.2564 C 0 0 0 0 0 0 0.1137 1.5065 0.0043 C 0 0 0 0 0 0 0.0128 0.1208 0.4633 C 0 0 0 0 0 0 -1.0557 -0.4398 0.6935 O 0 0 0 0 0 0 1.2053 -0.4868 0.6066 N 0 0 0 0 0 0 1.1896 -1.4411 0.9234 H 0 0 0 0 0 0 2.4326 0.0440 0.3676 C 0 0 0 0 0 0 3.4355 -0.6447 0.5451 O 0 0 0 0 0 0 -0.8856 2.4415 -0.2658 N 0 0 0 0 0 0 -0.1999 3.5514 -0.6589 C 0 0 0 0 0 0 1.1262 3.3946 -0.6970 N 0 0 0 0 0 0 -0.8215 4.7565 -1.0077 N 0 0 0 0 0 0 -0.2722 5.6175 -2.0597 C 0 0 0 0 0 0 0.1625 7.0286 -1.6045 C 0 0 0 0 0 0 0.7571 7.1047 -0.1854 C 0 0 0 0 0 0 -0.3261 7.2486 0.8998 C 0 0 0 0 0 0 -1.2112 6.0053 1.0931 C 0 0 0 0 0 0 -1.8242 5.4672 -0.2110 C 0 0 0 0 0 0 -2.3244 2.2230 -0.1793 C 0 0 0 0 0 0 -2.8425 2.3473 1.2647 C 0 0 0 0 0 0 -4.3661 2.2034 1.3529 C 0 0 0 0 0 0 -4.9502 2.4130 3.0582 S 0 0 0 0 0 0 -6.6753 2.1825 2.7939 C 0 0 0 0 0 0 -7.2979 1.9855 1.6223 N 0 0 0 0 0 0 -8.6205 1.8721 1.9978 C 0 0 0 0 0 0 -9.8029 1.6548 1.2588 C 0 0 0 0 0 0 -11.0495 1.5822 1.9225 C 0 0 0 0 0 0 -11.1272 1.7257 3.3270 C 0 0 0 0 0 0 -9.9553 1.9435 4.0816 C 0 0 0 0 0 0 -8.7295 2.0116 3.4000 C 0 0 0 0 0 0 -7.4638 2.2143 3.9110 O 0 0 0 0 0 0 4.3085 1.4233 -1.1403 H 0 0 0 0 0 0 3.6978 3.0020 -0.6555 H 0 0 0 0 0 0 4.4227 1.9390 0.5446 H 0 0 0 0 0 0 0.5932 5.1203 -2.5006 H 0 0 0 0 0 0 -0.9983 5.6983 -2.8692 H 0 0 0 0 0 0 -0.6748 7.7222 -1.6869 H 0 0 0 0 0 0 0.9013 7.3931 -2.3191 H 0 0 0 0 0 0 1.4069 7.9787 -0.1310 H 0 0 0 0 0 0 1.3971 6.2431 0.0118 H 0 0 0 0 0 0 -0.9557 8.1082 0.6675 H 0 0 0 0 0 0 0.1536 7.4831 1.8507 H 0 0 0 0 0 0 -2.0175 6.2641 1.7804 H 0 0 0 0 0 0 -0.6423 5.2193 1.5915 H 0 0 0 0 0 0 -2.2782 6.2802 -0.7790 H 0 0 0 0 0 0 -2.6550 4.8133 0.0334 H 0 0 0 0 0 0 -2.8330 2.9103 -0.8540 H 0 0 0 0 0 0 -2.5504 1.2322 -0.5734 H 0 0 0 0 0 0 -2.3757 1.5863 1.8908 H 0 0 0 0 0 0 -2.5445 3.3057 1.6894 H 0 0 0 0 0 0 -4.8534 2.9478 0.7218 H 0 0 0 0 0 0 -4.6741 1.2215 0.9906 H 0 0 0 0 0 0 -9.7418 1.5451 0.1868 H 0 0 0 0 0 0 -11.9527 1.4149 1.3506 H 0 0 0 0 0 0 -12.0873 1.6678 3.8233 H 0 0 0 0 0 0 -9.9886 2.0559 5.1549 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 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 20 1 0 0 0 14 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 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 25 33 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 M END > ZINC04037779 > -24.4752 > 0.000102872 > 1 $$$$ ZINC04037779 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 3.7855 1.9830 -0.0629 C 0 0 0 0 0 0 2.4750 1.3504 0.1205 N 0 0 0 0 0 0 1.2763 2.0858 -0.0766 C 0 0 0 0 0 0 0.0676 1.5125 0.0992 C 0 0 0 0 0 0 -0.0148 0.0704 0.4817 C 0 0 0 0 0 0 -1.0812 -0.5161 0.6221 O 0 0 0 0 0 0 1.1824 -0.5203 0.6470 N 0 0 0 0 0 0 1.1663 -1.4930 0.9130 H 0 0 0 0 0 0 2.4082 0.0350 0.4911 C 0 0 0 0 0 0 3.4129 -0.6382 0.6779 O 0 0 0 0 0 0 -0.9021 2.4525 -0.1500 N 0 0 0 0 0 0 -0.2633 3.5964 -0.4943 C 0 0 0 0 0 0 -0.8065 4.7727 -0.8325 N 0 0 0 0 0 0 -0.4064 5.4558 -2.0661 C 0 0 0 0 0 0 -0.0397 6.9427 -1.8916 C 0 0 0 0 0 0 0.8164 7.2632 -0.6518 C 0 0 0 0 0 0 -0.0322 7.4978 0.6114 C 0 0 0 0 0 0 -0.7586 6.2548 1.1530 C 0 0 0 0 0 0 -1.6280 5.5348 0.1085 C 0 0 0 0 0 0 -2.3658 2.2726 -0.1074 C 0 0 0 0 0 0 -2.9016 2.2178 1.3340 C 0 0 0 0 0 0 -4.4308 2.1213 1.3890 C 0 0 0 0 0 0 -5.0176 2.1025 3.1050 S 0 0 0 0 0 0 -6.7495 1.9830 2.8068 C 0 0 0 0 0 0 -7.3648 1.9718 1.6156 N 0 0 0 0 0 0 -8.6961 1.8648 1.9658 C 0 0 0 0 0 0 -9.8781 1.7993 1.1980 C 0 0 0 0 0 0 -11.1335 1.6907 1.8398 C 0 0 0 0 0 0 -11.2202 1.6468 3.2504 C 0 0 0 0 0 0 -10.0489 1.7112 4.0338 C 0 0 0 0 0 0 -8.8143 1.8186 3.3739 C 0 0 0 0 0 0 -7.5464 1.8969 3.9138 O 0 0 0 0 0 0 4.3553 1.4652 -0.8374 H 0 0 0 0 0 0 3.7202 3.0316 -0.3501 H 0 0 0 0 0 0 4.3675 1.9320 0.8599 H 0 0 0 0 0 0 0.4379 4.9383 -2.5232 H 0 0 0 0 0 0 -1.2210 5.3718 -2.7881 H 0 0 0 0 0 0 -0.9442 7.5530 -1.8793 H 0 0 0 0 0 0 0.4966 7.2622 -2.7866 H 0 0 0 0 0 0 1.3674 8.1840 -0.8513 H 0 0 0 0 0 0 1.5720 6.4972 -0.4828 H 0 0 0 0 0 0 -0.7649 8.2811 0.4095 H 0 0 0 0 0 0 0.6067 7.8982 1.4000 H 0 0 0 0 0 0 -1.4024 6.5767 1.9734 H 0 0 0 0 0 0 -0.0439 5.5644 1.6010 H 0 0 0 0 0 0 -2.2596 6.2497 -0.4217 H 0 0 0 0 0 0 -2.3209 4.8728 0.6224 H 0 0 0 0 0 0 -2.8438 3.0734 -0.6736 H 0 0 0 0 0 0 -2.6089 1.3493 -0.6359 H 0 0 0 0 0 0 -2.4805 1.3611 1.8602 H 0 0 0 0 0 0 -2.5822 3.0977 1.8921 H 0 0 0 0 0 0 -4.8857 2.9675 0.8722 H 0 0 0 0 0 0 -4.7739 1.2148 0.8879 H 0 0 0 0 0 0 -9.8143 1.8323 0.1211 H 0 0 0 0 0 0 -12.0377 1.6403 1.2472 H 0 0 0 0 0 0 -12.1878 1.5633 3.7291 H 0 0 0 0 0 0 -10.0921 1.6791 5.1124 H 0 0 0 0 0 0 1.0636 3.3830 -0.4536 N 0 3 0 0 0 0 1.7547 4.0936 -0.6503 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 58 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 58 2 0 0 0 13 19 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 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 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 32 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04037779 > -4.7182 > 4.83656e-05 > 1 $$$$ ZINC04039087 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -2.5581 8.2490 3.4902 C 0 0 0 0 0 0 -3.0758 8.4545 2.0483 C 0 0 0 0 0 0 -3.4422 7.0905 1.4146 C 0 0 0 0 0 0 -2.2244 6.2976 0.9629 C 0 0 0 0 0 0 -1.0102 6.8284 0.6818 C 0 0 0 0 0 0 0.1900 5.9777 0.2597 C 0 0 1 0 0 0 0.9608 6.1380 1.0157 H 0 0 0 0 0 0 -0.1827 4.5004 0.3265 C 0 0 0 0 0 0 0.7712 3.4782 0.0778 C 0 0 0 0 0 0 0.3585 2.1796 0.1800 N 0 0 0 0 0 0 -0.9431 1.7761 0.5242 C 0 0 0 0 0 0 -1.7734 2.7536 0.7285 N 0 0 0 0 0 0 -1.4230 4.0974 0.6429 C 0 0 0 0 0 0 -2.4654 4.9425 0.9202 O 0 0 0 0 0 0 1.2941 1.0512 -0.0514 C 0 0 0 0 0 0 2.0321 0.6388 1.2358 C 0 0 0 0 0 0 2.9929 -0.5442 1.0261 C 0 0 0 0 0 0 3.7151 -0.8484 2.2443 N 0 0 0 0 0 0 3.2085 -1.4520 3.3899 C 0 0 0 0 0 0 4.2480 -1.5269 4.2897 C 0 0 0 0 0 0 5.3920 -0.9793 3.7176 N 0 0 0 0 0 0 5.0103 -0.6146 2.5042 C 0 0 0 0 0 0 0.7532 6.3526 -1.1067 C 0 0 0 0 0 0 0.0385 6.0476 -2.2852 C 0 0 0 0 0 0 0.5826 6.3558 -3.5471 C 0 0 0 0 0 0 1.8510 6.9779 -3.6482 C 0 0 0 0 0 0 2.5509 7.2901 -2.4668 C 0 0 0 0 0 0 2.0086 6.9880 -1.2042 C 0 0 0 0 0 0 2.4620 7.3048 -4.8371 O 0 0 0 0 0 0 1.7103 7.1806 -6.0363 C 0 0 0 0 0 0 -0.7901 8.2796 0.8861 C 0 0 0 0 0 0 0.3268 8.7938 0.8624 O 0 0 0 0 0 0 -2.0113 9.1599 1.1713 C 0 0 0 0 0 0 -4.3350 9.3388 2.1133 C 0 0 0 0 0 0 -2.2780 9.1989 3.9484 H 0 0 0 0 0 0 -3.3228 7.8002 4.1259 H 0 0 0 0 0 0 -1.6842 7.5991 3.5350 H 0 0 0 0 0 0 -4.0659 7.2429 0.5322 H 0 0 0 0 0 0 -4.0367 6.4900 2.1053 H 0 0 0 0 0 0 2.7859 3.1352 -0.4035 H 0 0 0 0 0 0 -1.1789 0.7125 0.5977 H 0 0 0 0 0 0 0.7541 0.1887 -0.4483 H 0 0 0 0 0 0 2.0058 1.3154 -0.8330 H 0 0 0 0 0 0 2.5935 1.4884 1.6285 H 0 0 0 0 0 0 1.3104 0.3741 2.0110 H 0 0 0 0 0 0 2.4511 -1.4401 0.7182 H 0 0 0 0 0 0 3.7168 -0.3263 0.2389 H 0 0 0 0 0 0 2.1840 -1.7806 3.4845 H 0 0 0 0 0 0 4.2625 -1.9297 5.2931 H 0 0 0 0 0 0 5.6875 -0.1558 1.7979 H 0 0 0 0 0 0 -0.9370 5.5843 -2.2349 H 0 0 0 0 0 0 0.0065 6.1111 -4.4270 H 0 0 0 0 0 0 3.5080 7.7885 -2.5364 H 0 0 0 0 0 0 2.5552 7.2775 -0.3163 H 0 0 0 0 0 0 0.7916 7.7678 -5.9953 H 0 0 0 0 0 0 2.3021 7.5546 -6.8719 H 0 0 0 0 0 0 1.4652 6.1391 -6.2472 H 0 0 0 0 0 0 -1.6776 10.0832 1.6464 H 0 0 0 0 0 0 -2.4426 9.4442 0.2112 H 0 0 0 0 0 0 -4.7475 9.5280 1.1213 H 0 0 0 0 0 0 -5.1217 8.8728 2.7086 H 0 0 0 0 0 0 -4.1185 10.3089 2.5633 H 0 0 0 0 0 0 2.0446 3.8041 -0.2555 N 0 3 0 0 0 0 2.2373 4.7779 -0.4868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 14 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 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 63 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 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 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 40 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04039087 > 6_R_5_8_23_7 > 80.8942 > 7.0318e-05 > 1 > 6_R_5_8_23_7 $$$$ ZINC04039087 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -2.5431 8.3546 3.4373 C 0 0 0 0 0 0 -3.1132 8.4719 2.0053 C 0 0 0 0 0 0 -3.4219 7.0646 1.4380 C 0 0 0 0 0 0 -2.1771 6.3224 0.9738 C 0 0 0 0 0 0 -1.0048 6.9081 0.6315 C 0 0 0 0 0 0 0.2267 6.1099 0.1984 C 0 0 1 0 0 0 1.0107 6.3416 0.9216 H 0 0 0 0 0 0 -0.0584 4.6171 0.3296 C 0 0 0 0 0 0 0.9406 3.6395 0.0728 C 0 0 0 0 0 0 0.6119 2.3229 0.2522 N 0 0 0 0 0 0 -0.6665 1.8647 0.6192 C 0 0 0 0 0 0 -1.5372 2.8020 0.8329 N 0 0 0 0 0 0 -1.2629 4.1593 0.7030 C 0 0 0 0 0 0 -2.3412 4.9550 0.9890 O 0 0 0 0 0 0 1.6069 1.2254 0.0880 C 0 0 0 0 0 0 2.1903 0.7132 1.4326 C 0 0 0 0 0 0 3.1442 -0.4932 1.2612 C 0 0 0 0 0 0 3.6586 -1.0260 2.5387 N 0 0 0 0 0 0 2.9273 -1.5614 3.5737 C 0 0 0 0 0 0 3.8264 -1.9669 4.5290 C 0 0 0 0 0 0 4.9702 -1.1135 2.8230 C 0 0 0 0 0 0 0.7244 6.4651 -1.1982 C 0 0 0 0 0 0 -0.0133 6.0860 -2.3405 C 0 0 0 0 0 0 0.4750 6.3731 -3.6298 C 0 0 0 0 0 0 1.7095 7.0470 -3.7947 C 0 0 0 0 0 0 2.4318 7.4337 -2.6495 C 0 0 0 0 0 0 1.9441 7.1548 -1.3596 C 0 0 0 0 0 0 2.2673 7.3542 -5.0140 O 0 0 0 0 0 0 1.4590 7.2201 -6.1752 C 0 0 0 0 0 0 -0.8571 8.3746 0.7803 C 0 0 0 0 0 0 0.2327 8.9407 0.7146 O 0 0 0 0 0 0 -2.1157 9.1990 1.0687 C 0 0 0 0 0 0 -4.4172 9.2882 2.0752 C 0 0 0 0 0 0 -2.3040 9.3369 3.8480 H 0 0 0 0 0 0 -3.2635 7.8924 4.1139 H 0 0 0 0 0 0 -1.6332 7.7562 3.4808 H 0 0 0 0 0 0 -4.0821 7.1474 0.5729 H 0 0 0 0 0 0 -3.9598 6.4612 2.1713 H 0 0 0 0 0 0 2.9169 3.4118 -0.6173 H 0 0 0 0 0 0 -0.8533 0.7921 0.7022 H 0 0 0 0 0 0 1.1301 0.3944 -0.4369 H 0 0 0 0 0 0 2.4113 1.5399 -0.5752 H 0 0 0 0 0 0 2.7234 1.5255 1.9303 H 0 0 0 0 0 0 1.3769 0.4333 2.1039 H 0 0 0 0 0 0 2.6326 -1.3152 0.7563 H 0 0 0 0 0 0 3.9930 -0.2215 0.6304 H 0 0 0 0 0 0 1.8457 -1.6320 3.5682 H 0 0 0 0 0 0 3.6738 -2.4402 5.4936 H 0 0 0 0 0 0 5.7936 -0.8035 2.1976 H 0 0 0 0 0 0 -0.9655 5.5833 -2.2423 H 0 0 0 0 0 0 -0.1167 6.0731 -4.4822 H 0 0 0 0 0 0 3.3602 7.9751 -2.7699 H 0 0 0 0 0 0 2.5031 7.5056 -0.5019 H 0 0 0 0 0 0 0.5323 7.7893 -6.0864 H 0 0 0 0 0 0 2.0012 7.6082 -7.0376 H 0 0 0 0 0 0 1.2232 6.1750 -6.3785 H 0 0 0 0 0 0 -1.8203 10.1576 1.4970 H 0 0 0 0 0 0 -2.5902 9.4210 0.1125 H 0 0 0 0 0 0 -4.8686 9.4146 1.0901 H 0 0 0 0 0 0 -5.1596 8.8055 2.7125 H 0 0 0 0 0 0 -4.2423 10.2865 2.4797 H 0 0 0 0 0 0 2.1722 4.0309 -0.3382 N 0 3 0 0 0 0 2.2705 5.0116 -0.6079 H 0 0 0 0 0 0 5.0716 -1.6765 4.0352 N 0 3 0 0 0 0 5.9461 -1.8800 4.5143 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 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 62 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 64 1 0 0 0 21 49 1 0 0 0 21 64 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 39 62 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC04039087 > 6_R_5_8_22_7 > 162.478 > 9.00415e-05 > 1 > 6_R_5_8_22_7 $$$$ ZINC04039095 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 2.3640 8.1097 3.4583 C 0 0 0 0 0 0 2.8980 8.2459 2.0141 C 0 0 0 0 0 0 3.1588 6.8454 1.4085 C 0 0 0 0 0 0 1.8845 6.1402 0.9676 C 0 0 0 0 0 0 0.7153 6.7575 0.6723 C 0 0 0 0 0 0 -0.5459 5.9939 0.2619 C 0 0 2 0 0 0 -1.3047 6.2274 1.0109 H 0 0 0 0 0 0 -0.2885 4.4937 0.3584 C 0 0 0 0 0 0 -1.3139 3.5427 0.1112 C 0 0 0 0 0 0 -1.0035 2.2186 0.2428 N 0 0 0 0 0 0 0.2682 1.7221 0.5770 C 0 0 0 0 0 0 1.1676 2.6371 0.7780 N 0 0 0 0 0 0 0.9172 4.0025 0.6842 C 0 0 0 0 0 0 2.0207 4.7701 0.9504 O 0 0 0 0 0 0 -2.0063 1.1609 -0.0349 C 0 0 0 0 0 0 -2.0264 0.7637 -1.5229 C 0 0 0 0 0 0 -3.0556 -0.3338 -1.8423 C 0 0 0 0 0 0 -3.0706 -0.6307 -3.2599 N 0 0 0 0 0 0 -2.1245 -1.3586 -3.9726 C 0 0 0 0 0 0 -2.5409 -1.3696 -5.2849 C 0 0 0 0 0 0 -3.7314 -0.6579 -5.3958 N 0 0 0 0 0 0 -3.9952 -0.2644 -4.1602 C 0 0 0 0 0 0 -1.0747 6.3838 -1.1144 C 0 0 0 0 0 0 -0.3924 5.9857 -2.2844 C 0 0 0 0 0 0 -0.9136 6.3015 -3.5541 C 0 0 0 0 0 0 -2.1251 7.0257 -3.6718 C 0 0 0 0 0 0 -2.7901 7.4325 -2.4992 C 0 0 0 0 0 0 -2.2712 7.1216 -1.2289 C 0 0 0 0 0 0 -2.7122 7.3672 -4.8686 O 0 0 0 0 0 0 -1.9962 7.1091 -6.0683 C 0 0 0 0 0 0 0.6070 8.2247 0.8497 C 0 0 0 0 0 0 -0.4673 8.8224 0.8162 O 0 0 0 0 0 0 1.8922 9.0138 1.1203 C 0 0 0 0 0 0 4.2215 9.0316 2.0653 C 0 0 0 0 0 0 3.0911 7.6161 4.1049 H 0 0 0 0 0 0 2.1572 9.0873 3.8968 H 0 0 0 0 0 0 1.4426 7.5299 3.5134 H 0 0 0 0 0 0 3.7037 6.2144 2.1129 H 0 0 0 0 0 0 3.7944 6.9316 0.5256 H 0 0 0 0 0 0 -3.3265 3.3409 -0.4514 H 0 0 0 0 0 0 0.4286 0.6440 0.6431 H 0 0 0 0 0 0 -1.8006 0.2762 0.5718 H 0 0 0 0 0 0 -2.9927 1.4945 0.2860 H 0 0 0 0 0 0 -2.2380 1.6404 -2.1377 H 0 0 0 0 0 0 -1.0372 0.4175 -1.8287 H 0 0 0 0 0 0 -2.8278 -1.2548 -1.3030 H 0 0 0 0 0 0 -4.0597 -0.0304 -1.5406 H 0 0 0 0 0 0 -1.2544 -1.8078 -3.5168 H 0 0 0 0 0 0 -2.0822 -1.8302 -6.1490 H 0 0 0 0 0 0 -4.8734 0.3145 -3.9120 H 0 0 0 0 0 0 0.5399 5.4420 -2.2223 H 0 0 0 0 0 0 -0.3639 5.9826 -4.4272 H 0 0 0 0 0 0 -3.7016 8.0083 -2.5822 H 0 0 0 0 0 0 -2.7887 7.4806 -0.3490 H 0 0 0 0 0 0 -1.0247 7.6055 -6.0688 H 0 0 0 0 0 0 -1.8564 6.0392 -6.2272 H 0 0 0 0 0 0 -2.5630 7.4957 -6.9154 H 0 0 0 0 0 0 1.6304 9.9695 1.5759 H 0 0 0 0 0 0 2.3453 9.2445 0.1559 H 0 0 0 0 0 0 4.6487 9.1688 1.0709 H 0 0 0 0 0 0 4.0800 10.0243 2.4955 H 0 0 0 0 0 0 4.9692 8.5183 2.6718 H 0 0 0 0 0 0 -2.5507 3.9574 -0.2595 N 0 3 0 0 0 0 -2.6619 4.9399 -0.5084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 14 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 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 63 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 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 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 40 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04039095 > 6_S_5_8_23_7 > 80.6477 > 8.79128e-05 > 1 > 6_S_5_8_23_7 $$$$ ZINC04039095 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.5033 7.9774 3.4289 C 0 0 0 0 0 0 3.0038 8.1504 1.9766 C 0 0 0 0 0 0 3.1970 6.7659 1.3112 C 0 0 0 0 0 0 1.8849 6.1231 0.8868 C 0 0 0 0 0 0 0.7331 6.7941 0.6472 C 0 0 0 0 0 0 -0.5691 6.0937 0.2536 C 0 0 2 0 0 0 -1.2983 6.3444 1.0263 H 0 0 0 0 0 0 -0.3728 4.5824 0.3080 C 0 0 0 0 0 0 -1.4494 3.6818 0.0896 C 0 0 0 0 0 0 -1.1904 2.3403 0.1663 N 0 0 0 0 0 0 0.0664 1.7880 0.4731 C 0 0 0 0 0 0 1.0128 2.6586 0.6450 N 0 0 0 0 0 0 0.8216 4.0348 0.5786 C 0 0 0 0 0 0 1.9651 4.7494 0.8227 O 0 0 0 0 0 0 -2.2307 1.3160 -0.1310 C 0 0 0 0 0 0 -2.1593 0.7683 -1.5816 C 0 0 0 0 0 0 -3.1870 -0.3546 -1.8586 C 0 0 0 0 0 0 -3.0837 -0.9265 -3.2158 N 0 0 0 0 0 0 -2.0161 -1.6072 -3.7535 C 0 0 0 0 0 0 -2.3846 -1.9898 -5.0196 C 0 0 0 0 0 0 -4.0939 -0.9009 -4.1033 C 0 0 0 0 0 0 -1.1092 6.5327 -1.1028 C 0 0 0 0 0 0 -0.4254 6.1914 -2.2897 C 0 0 0 0 0 0 -0.9486 6.5624 -3.5435 C 0 0 0 0 0 0 -2.1660 7.2802 -3.6269 C 0 0 0 0 0 0 -2.8367 7.6252 -2.4377 C 0 0 0 0 0 0 -2.3111 7.2669 -1.1827 C 0 0 0 0 0 0 -2.7532 7.6646 -4.8096 O 0 0 0 0 0 0 -1.9420 7.6947 -5.9761 C 0 0 0 0 0 0 0.6855 8.2581 0.8696 C 0 0 0 0 0 0 -0.3667 8.8946 0.8645 O 0 0 0 0 0 0 2.0040 8.9897 1.1418 C 0 0 0 0 0 0 4.3565 8.8851 2.0214 C 0 0 0 0 0 0 3.2278 7.4321 4.0356 H 0 0 0 0 0 0 2.3474 8.9443 3.9103 H 0 0 0 0 0 0 1.5616 7.4320 3.4883 H 0 0 0 0 0 0 3.7408 6.0909 1.9745 H 0 0 0 0 0 0 3.8085 6.8647 0.4128 H 0 0 0 0 0 0 -3.5301 3.6246 -0.2447 H 0 0 0 0 0 0 0.1787 0.7042 0.5423 H 0 0 0 0 0 0 -2.1226 0.4871 0.5724 H 0 0 0 0 0 0 -3.2222 1.7179 0.0723 H 0 0 0 0 0 0 -2.3194 1.5856 -2.2875 H 0 0 0 0 0 0 -1.1550 0.3916 -1.7825 H 0 0 0 0 0 0 -3.0511 -1.1782 -1.1546 H 0 0 0 0 0 0 -4.2043 0.0138 -1.7124 H 0 0 0 0 0 0 -1.0900 -1.7852 -3.2189 H 0 0 0 0 0 0 -1.8452 -2.5464 -5.7794 H 0 0 0 0 0 0 -5.0708 -0.4633 -3.9647 H 0 0 0 0 0 0 0.5137 5.6572 -2.2505 H 0 0 0 0 0 0 -0.3976 6.2927 -4.4322 H 0 0 0 0 0 0 -3.7511 8.2000 -2.4949 H 0 0 0 0 0 0 -2.8256 7.5915 -0.2876 H 0 0 0 0 0 0 -1.0268 8.2665 -5.8142 H 0 0 0 0 0 0 -1.6848 6.6887 -6.3087 H 0 0 0 0 0 0 -2.4919 8.1773 -6.7842 H 0 0 0 0 0 0 1.7871 9.9333 1.6442 H 0 0 0 0 0 0 2.4424 9.2474 0.1773 H 0 0 0 0 0 0 4.7631 9.0460 1.0220 H 0 0 0 0 0 0 4.2633 9.8648 2.4928 H 0 0 0 0 0 0 5.1003 8.3225 2.5877 H 0 0 0 0 0 0 -2.6814 4.1668 -0.2032 N 0 3 0 0 0 0 -2.7508 5.1639 -0.4113 H 0 0 0 0 0 0 -3.6663 -1.5395 -5.2016 N 0 3 0 0 0 0 -4.2183 -1.6888 -6.0433 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 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 62 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 64 1 0 0 0 21 49 1 0 0 0 21 64 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 39 62 1 0 0 0 62 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 62 1 64 1 M END > ZINC04039095 > 6_S_5_8_22_7 > 162.391 > 8.7914e-05 > 1 > 6_S_5_8_22_7 $$$$ ZINC04041760 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 14.7603 4.0591 -2.6422 C 0 0 0 0 0 0 13.5049 4.4464 -3.1817 O 0 0 0 0 0 0 12.3621 3.9872 -2.5638 C 0 0 0 0 0 0 12.3554 3.1499 -1.4232 C 0 0 0 0 0 0 11.1388 2.7279 -0.8567 C 0 0 0 0 0 0 9.9089 3.1375 -1.4215 C 0 0 0 0 0 0 9.9002 3.9715 -2.5603 C 0 0 0 0 0 0 11.1325 4.3889 -3.1207 C 0 0 0 0 0 0 8.6631 4.3303 -3.0606 O 0 0 0 0 0 0 8.6173 5.1793 -4.1982 C 0 0 0 0 0 0 8.6327 2.7653 -0.9253 N 0 0 0 0 0 0 8.2772 2.0291 0.1406 C 0 0 0 0 0 0 9.0696 1.5082 0.9224 O 0 0 0 0 0 0 6.7773 1.8342 0.3779 C 0 0 0 0 0 0 5.6819 2.7562 -0.7574 S 0 0 0 0 0 0 4.0293 2.3474 -0.2571 C 0 0 0 0 0 0 2.9388 2.8464 -0.8801 C 0 0 0 0 0 0 1.5359 2.4584 -0.4293 C 0 0 1 0 0 0 1.2530 1.6370 -1.0893 H 0 0 0 0 0 0 1.5282 1.9481 1.0389 C 0 0 2 0 0 0 2.8477 1.2640 1.4392 C 0 0 0 0 0 0 3.9489 1.4727 0.8325 N 0 0 0 0 0 0 2.8025 0.3289 2.6420 C 0 0 0 0 0 0 1.5800 0.5910 3.5415 C 0 0 0 0 0 0 0.2453 0.4620 2.7833 C 0 0 0 0 0 0 0.3146 1.0589 1.3759 C 0 0 0 0 0 0 -0.5758 0.8218 0.5612 O 0 0 0 0 0 0 0.5698 3.5827 -0.6378 C 0 0 0 0 0 0 -0.6089 3.6995 -1.3198 C 0 0 0 0 0 0 -1.0492 5.0387 -1.1313 C 0 0 0 0 0 0 -0.1089 5.6380 -0.3425 C 0 0 0 0 0 0 0.8812 4.7601 -0.0256 O 0 0 0 0 0 0 3.0641 3.7555 -1.9785 C 0 0 0 0 0 0 3.1749 4.4652 -2.8880 N 0 0 0 0 0 0 14.8797 4.4121 -1.6169 H 0 0 0 0 0 0 14.8892 2.9763 -2.6698 H 0 0 0 0 0 0 15.5593 4.5009 -3.2374 H 0 0 0 0 0 0 13.2702 2.8141 -0.9600 H 0 0 0 0 0 0 11.1800 2.0888 0.0113 H 0 0 0 0 0 0 11.1662 5.0262 -3.9903 H 0 0 0 0 0 0 7.5771 5.3715 -4.4614 H 0 0 0 0 0 0 9.0891 6.1420 -3.9968 H 0 0 0 0 0 0 9.0951 4.7151 -5.0619 H 0 0 0 0 0 0 7.8650 3.1372 -1.4689 H 0 0 0 0 0 0 6.5544 2.1308 1.4030 H 0 0 0 0 0 0 6.5566 0.7697 0.2977 H 0 0 0 0 0 0 1.4495 2.8248 1.6819 H 0 0 0 0 0 0 3.7191 0.4493 3.2217 H 0 0 0 0 0 0 2.7958 -0.7015 2.2837 H 0 0 0 0 0 0 1.6554 1.5881 3.9789 H 0 0 0 0 0 0 1.5881 -0.1048 4.3811 H 0 0 0 0 0 0 -0.5645 0.9346 3.3395 H 0 0 0 0 0 0 -0.0173 -0.5909 2.6774 H 0 0 0 0 0 0 -1.0945 2.9154 -1.8835 H 0 0 0 0 0 0 -1.9412 5.5051 -1.5239 H 0 0 0 0 0 0 0.0048 6.6319 0.0666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 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 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 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 27 2 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 33 34 3 0 0 0 M END > ZINC04041760 > 18_R_28_17_20_19 > 4.16208 > 7.81897e-05 > 1 > 18_R_28_17_20_19 > 20_R_26_21_18_47 $$$$ ZINC04041760 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 14.6201 3.7939 -3.3240 C 0 0 0 0 0 0 13.8463 4.1070 -2.1749 O 0 0 0 0 0 0 12.4920 3.8561 -2.2149 C 0 0 0 0 0 0 11.8168 3.3063 -3.3303 C 0 0 0 0 0 0 10.4286 3.0833 -3.2834 C 0 0 0 0 0 0 9.6932 3.4056 -2.1195 C 0 0 0 0 0 0 10.3532 3.9562 -0.9997 C 0 0 0 0 0 0 11.7514 4.1757 -1.0604 C 0 0 0 0 0 0 9.5724 4.2495 0.1020 O 0 0 0 0 0 0 10.2060 4.7925 1.2511 C 0 0 0 0 0 0 8.2939 3.2197 -1.9753 N 0 0 0 0 0 0 7.3796 2.6959 -2.8085 C 0 0 0 0 0 0 7.6287 2.2612 -3.9307 O 0 0 0 0 0 0 5.9333 2.6499 -2.3084 C 0 0 0 0 0 0 5.6878 3.1941 -0.5814 S 0 0 0 0 0 0 3.9464 3.0380 -0.2787 C 0 0 0 0 0 0 3.3851 3.3592 0.9079 C 0 0 0 0 0 0 1.8825 3.2251 1.1228 C 0 0 1 0 0 0 1.4873 4.2230 0.9268 H 0 0 0 0 0 0 1.2478 2.2269 0.1145 C 0 0 1 0 0 0 1.9946 2.1828 -1.2308 C 0 0 0 0 0 0 3.2066 2.5540 -1.3638 N 0 0 0 0 0 0 1.2281 1.6313 -2.4273 C 0 0 0 0 0 0 0.0217 0.7724 -2.0041 C 0 0 0 0 0 0 -0.9712 1.5405 -1.1112 C 0 0 0 0 0 0 -0.2648 2.4399 -0.0943 C 0 0 0 0 0 0 -0.9013 3.2947 0.5195 O 0 0 0 0 0 0 1.5683 2.8655 2.5416 C 0 0 0 0 0 0 0.7902 3.4365 3.5094 C 0 0 0 0 0 0 0.9067 2.6060 4.6580 C 0 0 0 0 0 0 1.7429 1.5860 4.3034 C 0 0 0 0 0 0 2.1484 1.7254 3.0121 O 0 0 0 0 0 0 4.1805 3.8313 2.0001 C 0 0 0 0 0 0 4.8274 4.2440 2.8687 N 0 0 0 0 0 0 14.5770 2.7289 -3.5557 H 0 0 0 0 0 0 14.2938 4.3672 -4.1928 H 0 0 0 0 0 0 15.6631 4.0476 -3.1352 H 0 0 0 0 0 0 12.3387 3.0456 -4.2380 H 0 0 0 0 0 0 9.9541 2.6641 -4.1567 H 0 0 0 0 0 0 12.2904 4.5942 -0.2252 H 0 0 0 0 0 0 9.4595 4.9601 2.0275 H 0 0 0 0 0 0 10.9535 4.1086 1.6553 H 0 0 0 0 0 0 10.6744 5.7530 1.0319 H 0 0 0 0 0 0 7.9371 3.5253 -1.0795 H 0 0 0 0 0 0 5.5708 1.6270 -2.4117 H 0 0 0 0 0 0 5.3268 3.2723 -2.9664 H 0 0 0 0 0 0 1.3576 1.2293 0.5398 H 0 0 0 0 0 0 1.9062 1.0369 -3.0417 H 0 0 0 0 0 0 0.9001 2.4667 -3.0476 H 0 0 0 0 0 0 0.3729 -0.1164 -1.4770 H 0 0 0 0 0 0 -0.4968 0.4080 -2.8915 H 0 0 0 0 0 0 -1.6359 0.8525 -0.5886 H 0 0 0 0 0 0 -1.6019 2.1808 -1.7287 H 0 0 0 0 0 0 0.2073 4.3404 3.4016 H 0 0 0 0 0 0 0.4382 2.7385 5.6226 H 0 0 0 0 0 0 2.1341 0.7216 4.8211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 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 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 26 1 0 0 0 20 47 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 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 27 2 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 33 34 3 0 0 0 M END > ZINC04041760 > 18_R_28_17_20_19 > 20_S_26_21_18_47 > 4.16208 > 0.000109629 > 1 > 18_R_28_17_20_19 > 20_S_26_21_18_47 $$$$ ZINC04078796 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.2898 8.9496 2.6164 C 0 0 0 0 0 0 1.2254 7.6746 3.4059 C 0 0 0 0 0 0 1.3542 7.5383 4.8278 C 0 0 0 0 0 0 1.5609 8.3995 5.9276 C 0 0 0 0 0 0 1.6309 7.8821 7.2390 C 0 0 0 0 0 0 1.5065 6.4973 7.4853 C 0 0 0 0 0 0 1.2994 5.6164 6.4028 C 0 0 0 0 0 0 1.2282 6.1548 5.1067 C 0 0 0 0 0 0 1.0330 5.4699 3.9305 O 0 0 0 0 0 0 1.0329 6.3980 2.9100 C 0 0 0 0 0 0 0.8373 5.8933 1.5304 C 0 0 0 0 0 0 0.8006 6.6479 0.5607 O 0 0 0 0 0 0 0.7061 4.5697 1.4220 N 0 0 0 0 0 0 0.5083 3.8565 0.1726 C 0 0 0 0 0 0 0.6383 2.3555 0.3571 C 0 0 0 0 0 0 1.7568 1.8153 1.0477 C 0 0 0 0 0 0 1.8901 0.4195 1.2288 C 0 0 0 0 0 0 0.8853 -0.4071 0.7031 C 0 0 0 0 0 0 -0.1997 0.1123 0.0283 C 0 0 0 0 0 0 -0.3562 1.4938 -0.1658 C 0 0 0 0 0 0 -1.0117 -0.8978 -0.3732 O 0 0 0 0 0 0 -0.3988 -2.0819 0.0696 C 0 0 0 0 0 0 0.7893 -1.7598 0.7464 O 0 0 0 0 0 0 1.8792 9.0133 8.6068 S 0 0 0 0 0 0 2.4030 8.2535 9.7508 O 0 0 0 0 0 0 2.5759 10.2037 8.0984 O 0 0 0 0 0 0 0.2556 9.4782 8.9827 N 0 0 0 0 0 0 -0.4324 10.3967 8.0547 C 0 0 0 0 0 0 -1.6616 11.0493 8.7091 C 0 0 0 0 0 0 -2.6168 9.9992 9.2933 C 0 0 0 0 0 0 -1.8349 9.1449 10.3009 C 0 0 0 0 0 0 -0.6056 8.4853 9.6534 C 0 0 0 0 0 0 -3.8542 10.6465 9.9328 C 0 0 0 0 0 0 0.3596 9.1259 2.0754 H 0 0 0 0 0 0 1.4674 9.8139 3.2565 H 0 0 0 0 0 0 2.0937 8.9167 1.8801 H 0 0 0 0 0 0 1.6761 9.4622 5.7767 H 0 0 0 0 0 0 1.5756 6.1296 8.5004 H 0 0 0 0 0 0 1.2027 4.5526 6.5573 H 0 0 0 0 0 0 0.7391 4.0432 2.2821 H 0 0 0 0 0 0 1.2461 4.1836 -0.5628 H 0 0 0 0 0 0 -0.4739 4.1089 -0.2307 H 0 0 0 0 0 0 2.5226 2.4718 1.4357 H 0 0 0 0 0 0 2.7366 -0.0019 1.7504 H 0 0 0 0 0 0 -1.2149 1.8756 -0.6981 H 0 0 0 0 0 0 -0.1708 -2.7179 -0.7866 H 0 0 0 0 0 0 -1.0719 -2.6126 0.7438 H 0 0 0 0 0 0 0.2601 11.1746 7.7301 H 0 0 0 0 0 0 -0.7258 9.8445 7.1611 H 0 0 0 0 0 0 -2.1817 11.6630 7.9726 H 0 0 0 0 0 0 -1.3314 11.7299 9.4957 H 0 0 0 0 0 0 -2.9568 9.3527 8.4826 H 0 0 0 0 0 0 -2.4810 8.3735 10.7219 H 0 0 0 0 0 0 -1.5109 9.7634 11.1396 H 0 0 0 0 0 0 -0.9148 7.7348 8.9249 H 0 0 0 0 0 0 -0.0312 7.9617 10.4189 H 0 0 0 0 0 0 -3.5779 11.3083 10.7546 H 0 0 0 0 0 0 -4.4107 11.2369 9.2043 H 0 0 0 0 0 0 -4.5333 9.8910 10.3293 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 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 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 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 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC04078796 > -1.01906 > 0.000101223 > 1 $$$$ ZINC04101589 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.6739 -7.9642 -3.3316 C 0 0 0 0 0 0 6.8256 -7.0313 -2.4925 C 0 0 0 0 0 0 7.3982 -5.8811 -1.9135 C 0 0 0 0 0 0 6.6086 -5.0147 -1.1341 C 0 0 0 0 0 0 5.2431 -5.2951 -0.9162 C 0 0 0 0 0 0 4.6698 -6.4403 -1.5100 C 0 0 0 0 0 0 5.4576 -7.3055 -2.2925 C 0 0 0 0 0 0 4.4940 -4.4635 -0.1663 N 0 0 0 0 0 0 3.4092 -3.7307 -0.8169 C 0 0 0 0 0 0 2.0093 -4.3053 -0.5831 C 0 0 0 0 0 0 1.4819 -4.9699 -1.4718 O 0 0 0 0 0 0 1.4466 -4.0402 0.6077 N 0 0 0 0 0 0 0.1924 -4.4644 1.1192 C 0 0 0 0 0 0 0.0522 -4.5147 2.5217 C 0 0 0 0 0 0 -1.1705 -4.9004 3.1027 C 0 0 0 0 0 0 -2.2708 -5.2286 2.2899 C 0 0 0 0 0 0 -2.1369 -5.1909 0.8775 C 0 0 0 0 0 0 -0.9145 -4.7953 0.3007 C 0 0 0 0 0 0 -3.1876 -5.5230 0.0522 O 0 0 0 0 0 0 -4.2315 -6.2458 0.6939 C 0 0 0 0 0 0 -4.5857 -5.5588 2.0217 C 0 0 0 0 0 0 -3.4572 -5.5861 2.8887 O 0 0 0 0 0 0 4.5028 -4.4688 1.5694 S 0 0 0 0 0 0 3.8168 -3.2374 1.9966 O 0 0 0 0 0 0 4.0408 -5.7968 1.9931 O 0 0 0 0 0 0 6.2475 -4.3081 2.0460 C 0 0 0 0 0 0 6.9270 -3.1436 2.2601 C 0 0 0 0 0 0 8.2100 -3.5481 2.5709 N 0 0 0 0 0 0 8.9795 -2.9311 2.7984 H 0 0 0 0 0 0 8.3714 -4.8915 2.5531 N 0 0 0 0 0 0 7.1740 -5.3719 2.2337 C 0 0 0 0 0 0 6.9760 -6.8546 2.1097 C 0 0 0 0 0 0 6.5197 -1.7085 2.2054 C 0 0 0 0 0 0 8.7094 -7.9626 -2.9899 H 0 0 0 0 0 0 7.3028 -8.9878 -3.2719 H 0 0 0 0 0 0 7.6556 -7.6524 -4.3761 H 0 0 0 0 0 0 8.4449 -5.6581 -2.0621 H 0 0 0 0 0 0 7.0636 -4.1381 -0.6965 H 0 0 0 0 0 0 3.6240 -6.6698 -1.3598 H 0 0 0 0 0 0 5.0039 -8.1806 -2.7351 H 0 0 0 0 0 0 3.5825 -3.6911 -1.8937 H 0 0 0 0 0 0 3.4277 -2.6926 -0.4848 H 0 0 0 0 0 0 2.0542 -3.5664 1.2665 H 0 0 0 0 0 0 0.8845 -4.2654 3.1645 H 0 0 0 0 0 0 -1.2695 -4.9385 4.1772 H 0 0 0 0 0 0 -0.8474 -4.7555 -0.7759 H 0 0 0 0 0 0 -5.0995 -6.2721 0.0351 H 0 0 0 0 0 0 -3.9200 -7.2780 0.8610 H 0 0 0 0 0 0 -4.8984 -4.5273 1.8531 H 0 0 0 0 0 0 -5.4155 -6.0732 2.5064 H 0 0 0 0 0 0 6.5279 -7.1112 1.1498 H 0 0 0 0 0 0 7.9202 -7.3938 2.1876 H 0 0 0 0 0 0 6.3153 -7.2252 2.8932 H 0 0 0 0 0 0 5.8446 -1.4698 3.0276 H 0 0 0 0 0 0 7.3813 -1.0442 2.2717 H 0 0 0 0 0 0 5.9992 -1.4911 1.2724 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 7 2 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 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 20 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 49 1 0 0 0 21 50 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC04101589 > -8.96668 > 0.000128919 > 1 $$$$ ZINC04146259 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.9598 0.4379 -0.5195 C 0 0 0 0 0 0 -5.4745 0.1283 -0.7965 C 0 0 0 0 0 0 -4.6220 1.3426 -0.7901 N 0 0 0 0 0 0 -4.2956 1.9537 -2.0475 C 0 0 0 0 0 0 -3.2744 2.8519 -2.1106 C 0 0 0 0 0 0 -2.5301 3.2206 -0.8337 C 0 0 1 0 0 0 -2.4092 4.3037 -0.7979 H 0 0 0 0 0 0 -3.3526 2.8951 0.3237 N 0 0 0 0 0 0 -4.1038 1.7757 0.4178 C 0 0 0 0 0 0 -4.3786 1.1709 1.9473 S 0 0 0 0 0 0 -1.1565 2.5646 -0.7314 C 0 0 0 0 0 0 -0.0180 3.3661 -0.5048 C 0 0 0 0 0 0 1.2512 2.7719 -0.3704 C 0 0 0 0 0 0 1.3877 1.3735 -0.4510 C 0 0 0 0 0 0 0.2557 0.5643 -0.6775 C 0 0 0 0 0 0 -1.0096 1.1632 -0.8326 C 0 0 0 0 0 0 0.3618 -0.7719 -0.7276 N 0 0 0 0 0 0 1.0943 -1.7898 0.4488 S 0 0 0 0 0 0 0.4612 -3.1007 0.2490 O 0 0 0 0 0 0 2.5451 -1.5988 0.3039 O 0 0 0 0 0 0 0.5277 -1.0808 1.9939 C 0 0 0 0 0 0 1.4001 -0.2896 2.7669 C 0 0 0 0 0 0 0.9336 0.2997 3.9595 C 0 0 0 0 0 0 -0.4010 0.0991 4.3686 C 0 0 0 0 0 0 -1.2703 -0.6923 3.5903 C 0 0 0 0 0 0 -0.8054 -1.2859 2.3997 C 0 0 0 0 0 0 -2.8162 3.5203 -3.3727 C 0 0 0 0 0 0 -3.1380 3.1797 -4.5119 O 0 0 0 0 0 0 -1.9566 4.5335 -3.1399 O 0 0 0 0 0 0 -1.3626 5.2181 -4.2300 C 0 0 0 0 0 0 -0.3476 6.2272 -3.6874 C 0 0 0 0 0 0 -5.1639 1.5731 -3.2574 C 0 0 0 0 0 0 -7.1072 0.8242 0.4891 H 0 0 0 0 0 0 -7.3682 1.1749 -1.2100 H 0 0 0 0 0 0 -7.5621 -0.4665 -0.6078 H 0 0 0 0 0 0 -5.3696 -0.4148 -1.7349 H 0 0 0 0 0 0 -5.1204 -0.6011 -0.0671 H 0 0 0 0 0 0 -3.0640 3.2878 1.2069 H 0 0 0 0 0 0 -0.1114 4.4404 -0.4310 H 0 0 0 0 0 0 2.1228 3.3867 -0.1985 H 0 0 0 0 0 0 2.3662 0.9263 -0.3421 H 0 0 0 0 0 0 -1.8776 0.5427 -1.0006 H 0 0 0 0 0 0 -0.3931 -1.2533 -1.1871 H 0 0 0 0 0 0 2.4173 -0.1361 2.4366 H 0 0 0 0 0 0 1.5972 0.9078 4.5573 H 0 0 0 0 0 0 -0.7613 0.5547 5.2803 H 0 0 0 0 0 0 -2.2958 -0.8372 3.9009 H 0 0 0 0 0 0 -1.4639 -1.8887 1.7915 H 0 0 0 0 0 0 -0.8657 4.5068 -4.8916 H 0 0 0 0 0 0 -2.1326 5.7269 -4.8118 H 0 0 0 0 0 0 -0.8285 6.9568 -3.0356 H 0 0 0 0 0 0 0.4342 5.7263 -3.1158 H 0 0 0 0 0 0 0.1308 6.7706 -4.5023 H 0 0 0 0 0 0 -6.1047 1.0790 -3.0354 H 0 0 0 0 0 0 -5.4548 2.4688 -3.8062 H 0 0 0 0 0 0 -4.6008 0.9320 -3.9363 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 36 1 0 0 0 2 37 1 0 0 0 3 9 1 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 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 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 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 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 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 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04146259 > 6_S_8_5_11_7 > 22.9249 > 6.25154e-05 > 1 > 6_S_8_5_11_7 $$$$ ZINC04146340 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.4927 2.5335 4.3302 C 0 0 0 0 0 0 -4.2549 1.0423 4.2108 C 0 0 0 0 0 0 -5.0604 0.2606 3.3545 C 0 0 0 0 0 0 -4.8342 -1.1263 3.2443 C 0 0 0 0 0 0 -3.8071 -1.7277 3.9973 C 0 0 0 0 0 0 -3.0043 -0.9546 4.8577 C 0 0 0 0 0 0 -3.2280 0.4326 4.9629 C 0 0 0 0 0 0 -3.4898 -3.4839 3.8196 S 0 0 0 0 0 0 -4.6934 -4.1502 3.3024 O 0 0 0 0 0 0 -2.7698 -3.9885 4.9978 O 0 0 0 0 0 0 -2.3694 -3.5410 2.5150 N 0 0 0 0 0 0 -1.3112 -2.7365 2.3353 C 0 0 0 0 0 0 -0.3390 -2.5877 3.3459 C 0 0 0 0 0 0 0.7347 -1.6958 3.1677 C 0 0 0 0 0 0 0.8368 -0.9452 1.9818 C 0 0 0 0 0 0 -0.1240 -1.1001 0.9589 C 0 0 0 0 0 0 -1.1887 -2.0080 1.1353 C 0 0 0 0 0 0 -0.0520 -0.2520 -0.3073 C 0 0 2 0 0 0 -0.7451 -0.6684 -1.0391 H 0 0 0 0 0 0 1.3313 -0.2702 -0.9745 C 0 0 0 0 0 0 2.0987 0.8562 -0.9467 C 0 0 0 0 0 0 1.6366 2.0070 -0.2909 N 0 0 0 0 0 0 0.4216 2.1333 0.1354 C 0 0 0 0 0 0 -0.5180 1.1113 -0.0357 N 0 0 0 0 0 0 -1.9622 1.3057 -0.0508 C 0 0 0 0 0 0 -2.4351 2.0009 1.2202 C 0 0 0 0 0 0 -1.9634 3.4503 1.2046 C 0 0 0 0 0 0 -0.1591 3.6125 1.0567 S 0 0 0 0 0 0 3.4797 1.0054 -1.5668 C 0 0 0 0 0 0 1.7444 -1.5354 -1.6638 C 0 0 0 0 0 0 2.8488 -1.7395 -2.1708 O 0 0 0 0 0 0 0.7678 -2.4667 -1.6753 O 0 0 0 0 0 0 1.0252 -3.7387 -2.2457 C 0 0 0 0 0 0 -5.1056 2.7475 5.2062 H 0 0 0 0 0 0 -3.5477 3.0679 4.4339 H 0 0 0 0 0 0 -5.0045 2.9237 3.4501 H 0 0 0 0 0 0 -5.8539 0.7183 2.7809 H 0 0 0 0 0 0 -5.4425 -1.7341 2.5904 H 0 0 0 0 0 0 -2.2173 -1.4312 5.4243 H 0 0 0 0 0 0 -2.6081 1.0234 5.6224 H 0 0 0 0 0 0 -2.8167 -3.8695 1.6761 H 0 0 0 0 0 0 -0.4141 -3.1525 4.2648 H 0 0 0 0 0 0 1.4738 -1.5788 3.9469 H 0 0 0 0 0 0 1.6506 -0.2425 1.8631 H 0 0 0 0 0 0 -1.9312 -2.1134 0.3581 H 0 0 0 0 0 0 -2.2389 1.8816 -0.9350 H 0 0 0 0 0 0 -2.4704 0.3449 -0.1354 H 0 0 0 0 0 0 -2.0661 1.4789 2.1051 H 0 0 0 0 0 0 -3.5237 1.9744 1.2726 H 0 0 0 0 0 0 -2.2863 3.9667 2.1085 H 0 0 0 0 0 0 -2.4167 3.9773 0.3645 H 0 0 0 0 0 0 3.4438 0.8197 -2.6404 H 0 0 0 0 0 0 3.8741 2.0114 -1.4183 H 0 0 0 0 0 0 4.1820 0.3051 -1.1139 H 0 0 0 0 0 0 0.1395 -4.3686 -2.1662 H 0 0 0 0 0 0 1.2856 -3.6464 -3.3009 H 0 0 0 0 0 0 1.8456 -4.2371 -1.7274 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 7 2 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 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 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 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC04146340 > 18_R_24_20_16_19 > 9.73281 > 4.98775e-05 > 1 > 18_R_24_20_16_19 $$$$ ZINC04157566 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.6846 12.8673 2.8096 C 0 0 0 0 0 0 -4.1395 12.1475 1.5931 C 0 0 0 0 0 0 -4.8600 12.1471 0.3895 C 0 0 0 0 0 0 -4.3636 11.4853 -0.7539 C 0 0 0 0 0 0 -3.1128 10.7925 -0.6959 C 0 0 0 0 0 0 -2.3733 10.8242 0.5300 C 0 0 0 0 0 0 -2.8992 11.4950 1.6549 C 0 0 0 0 0 0 -1.0001 10.1907 0.7104 C 0 0 0 0 0 0 -2.4772 9.8744 -2.1599 S 0 0 0 0 0 0 -1.0241 9.6841 -2.0509 O 0 0 0 0 0 0 -3.0192 10.4509 -3.3990 O 0 0 0 0 0 0 -3.1844 8.2965 -1.9896 N 0 0 2 0 0 0 -4.5537 8.0344 -2.4650 C 0 0 0 0 0 0 -4.7464 6.5437 -2.8035 C 0 0 0 0 0 0 -4.3085 5.6343 -1.6722 C 0 0 0 0 0 0 -3.3535 6.0400 -0.7974 C 0 0 0 0 0 0 -2.9495 5.1475 0.2980 C 0 0 0 0 0 0 -2.1028 5.4192 1.1472 O 0 0 0 0 0 0 -3.5914 3.9657 0.3298 N 0 0 0 0 0 0 -3.3369 3.3000 1.0478 H 0 0 0 0 0 0 -4.5649 3.6015 -0.5947 C 0 0 0 0 0 0 -4.9323 4.3835 -1.5582 N 0 0 0 0 0 0 -5.1453 2.2181 -0.3491 C 0 0 0 0 0 0 -4.0887 1.1211 -0.4176 C 0 0 0 0 0 0 -3.9197 0.4032 -1.6211 C 0 0 0 0 0 0 -2.9560 -0.6168 -1.7116 C 0 0 0 0 0 0 -2.1572 -0.9247 -0.5965 C 0 0 0 0 0 0 -2.3194 -0.2129 0.6070 C 0 0 0 0 0 0 -3.2865 0.8185 0.7102 C 0 0 0 0 0 0 -3.4872 1.5662 1.8527 O 0 0 0 0 0 0 -2.6621 1.3094 2.9811 C 0 0 0 0 0 0 -2.7020 7.4095 -0.9129 C 0 0 0 0 0 0 -5.2137 11.5879 -2.0112 C 0 0 0 0 0 0 -5.7749 12.8704 2.8057 H 0 0 0 0 0 0 -4.3542 12.3837 3.7294 H 0 0 0 0 0 0 -4.3379 13.9009 2.8213 H 0 0 0 0 0 0 -5.8038 12.6715 0.3433 H 0 0 0 0 0 0 -2.3399 11.5190 2.5794 H 0 0 0 0 0 0 -0.2566 10.7264 0.1194 H 0 0 0 0 0 0 -0.6719 10.2310 1.7490 H 0 0 0 0 0 0 -0.9864 9.1428 0.4202 H 0 0 0 0 0 0 -4.7539 8.6253 -3.3590 H 0 0 0 0 0 0 -5.2634 8.3482 -1.6988 H 0 0 0 0 0 0 -4.1607 6.2893 -3.6877 H 0 0 0 0 0 0 -5.7905 6.3496 -3.0520 H 0 0 0 0 0 0 -5.9252 2.0202 -1.0854 H 0 0 0 0 0 0 -5.6404 2.1990 0.6223 H 0 0 0 0 0 0 -4.5282 0.6345 -2.4840 H 0 0 0 0 0 0 -2.8297 -1.1621 -2.6361 H 0 0 0 0 0 0 -1.4160 -1.7079 -0.6645 H 0 0 0 0 0 0 -1.6837 -0.4797 1.4372 H 0 0 0 0 0 0 -2.7948 0.2911 3.3491 H 0 0 0 0 0 0 -2.9350 1.9889 3.7885 H 0 0 0 0 0 0 -1.6089 1.4782 2.7521 H 0 0 0 0 0 0 -1.6253 7.2734 -1.0262 H 0 0 0 0 0 0 -2.8579 7.9132 0.0408 H 0 0 0 0 0 0 -5.4231 10.6123 -2.4396 H 0 0 0 0 0 0 -6.1770 12.0560 -1.8084 H 0 0 0 0 0 0 -4.7114 12.2012 -2.7600 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 7 2 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 33 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 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC04157566 > 8.34619 > 0.000172386 > 1 > 12_R_9_32_13 $$$$ ZINC04157566 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -6.9754 12.3475 -0.2502 C 0 0 0 0 0 0 -5.5882 11.7399 -0.2926 C 0 0 0 0 0 0 -5.0412 11.3085 -1.5102 C 0 0 0 0 0 0 -3.7510 10.7393 -1.5659 C 0 0 0 0 0 0 -2.9836 10.5818 -0.3683 C 0 0 0 0 0 0 -3.5429 11.0483 0.8647 C 0 0 0 0 0 0 -4.8365 11.6123 0.8849 C 0 0 0 0 0 0 -2.8106 11.0066 2.1992 C 0 0 0 0 0 0 -1.3231 9.7871 -0.4121 S 0 0 0 0 0 0 -0.5407 10.1756 0.7696 O 0 0 0 0 0 0 -0.7148 9.9467 -1.7411 O 0 0 0 0 0 0 -1.6742 8.0958 -0.2232 N 0 0 2 0 0 0 -2.0607 7.2795 -1.3878 C 0 0 0 0 0 0 -1.7158 5.7924 -1.1701 C 0 0 0 0 0 0 -2.2181 5.2854 0.1671 C 0 0 0 0 0 0 -2.4236 6.1171 1.2081 C 0 0 0 0 0 0 -2.9352 5.5601 2.4768 C 0 0 0 0 0 0 -3.1376 6.2796 3.4539 O 0 0 0 0 0 0 -3.1907 4.1787 2.5298 N 0 0 0 0 0 0 -2.3427 3.3028 -0.5170 H 0 0 0 0 0 0 -2.9607 3.4564 1.4749 C 0 0 0 0 0 0 -2.4706 3.9312 0.2718 N 0 0 0 0 0 0 -3.2192 1.9581 1.4772 C 0 0 0 0 0 0 -4.2161 1.5370 0.4016 C 0 0 0 0 0 0 -5.5675 1.3459 0.7609 C 0 0 0 0 0 0 -6.5106 0.9425 -0.2009 C 0 0 0 0 0 0 -6.1054 0.7272 -1.5296 C 0 0 0 0 0 0 -4.7601 0.9179 -1.8972 C 0 0 0 0 0 0 -3.7997 1.3248 -0.9368 C 0 0 0 0 0 0 -2.4723 1.5534 -1.2407 O 0 0 0 0 0 0 -1.9966 1.1472 -2.5170 C 0 0 0 0 0 0 -2.1511 7.6082 1.0864 C 0 0 0 0 0 0 -3.2482 10.3499 -2.9478 C 0 0 0 0 0 0 -7.7204 11.5723 -0.0700 H 0 0 0 0 0 0 -7.0518 13.0892 0.5455 H 0 0 0 0 0 0 -7.2147 12.8421 -1.1921 H 0 0 0 0 0 0 -5.6202 11.4251 -2.4154 H 0 0 0 0 0 0 -5.2589 11.9615 1.8165 H 0 0 0 0 0 0 -1.9692 11.7003 2.1900 H 0 0 0 0 0 0 -3.4593 11.3030 3.0234 H 0 0 0 0 0 0 -2.4398 10.0125 2.4365 H 0 0 0 0 0 0 -1.5383 7.6336 -2.2767 H 0 0 0 0 0 0 -3.1297 7.4016 -1.5662 H 0 0 0 0 0 0 -0.6315 5.6731 -1.1866 H 0 0 0 0 0 0 -2.1149 5.1878 -1.9852 H 0 0 0 0 0 0 -3.5887 1.6537 2.4576 H 0 0 0 0 0 0 -2.2769 1.4276 1.3365 H 0 0 0 0 0 0 -5.8861 1.5110 1.7805 H 0 0 0 0 0 0 -7.5437 0.7987 0.0819 H 0 0 0 0 0 0 -6.8290 0.4178 -2.2697 H 0 0 0 0 0 0 -4.4939 0.7499 -2.9292 H 0 0 0 0 0 0 -2.1910 0.0891 -2.6989 H 0 0 0 0 0 0 -0.9177 1.2955 -2.5628 H 0 0 0 0 0 0 -2.4438 1.7401 -3.3158 H 0 0 0 0 0 0 -1.4247 7.8913 1.8498 H 0 0 0 0 0 0 -3.0820 8.1225 1.3250 H 0 0 0 0 0 0 -2.9081 9.3192 -2.9795 H 0 0 0 0 0 0 -4.0292 10.4472 -3.7020 H 0 0 0 0 0 0 -2.4283 11.0016 -3.2508 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 7 2 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 33 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 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 32 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC04157566 > 25.7085 > 6.11852e-05 > 1 > 12_R_9_32_13 $$$$ ZINC04157566 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.0399 13.5929 1.8476 C 0 0 0 0 0 0 -4.3185 12.6315 0.9255 C 0 0 0 0 0 0 -4.8258 12.3629 -0.3542 C 0 0 0 0 0 0 -4.1662 11.4694 -1.2251 C 0 0 0 0 0 0 -2.9691 10.8071 -0.8034 C 0 0 0 0 0 0 -2.4459 11.1123 0.4945 C 0 0 0 0 0 0 -3.1310 12.0108 1.3402 C 0 0 0 0 0 0 -1.1429 10.5446 1.0407 C 0 0 0 0 0 0 -2.1272 9.5871 -1.8986 S 0 0 0 0 0 0 -0.7149 9.4527 -1.5155 O 0 0 0 0 0 0 -2.4492 9.8568 -3.3076 O 0 0 0 0 0 0 -2.8887 8.0729 -1.4953 N 0 0 2 0 0 0 -4.1976 7.7406 -2.0801 C 0 0 0 0 0 0 -4.3563 6.2164 -2.2058 C 0 0 0 0 0 0 -4.0570 5.5084 -0.9037 C 0 0 0 0 0 0 -3.2319 6.1092 0.0550 C 0 0 0 0 0 0 -3.0045 5.3673 1.2209 C 0 0 0 0 0 0 -2.2376 5.8619 2.2230 O 0 0 0 0 0 0 -3.5415 4.1595 1.4074 N 0 0 0 0 0 0 -2.1755 5.1862 2.8790 H 0 0 0 0 0 0 -4.2959 3.6717 0.4231 C 0 0 0 0 0 0 -4.5994 4.2934 -0.7145 N 0 0 0 0 0 0 -4.8914 2.2889 0.6224 C 0 0 0 0 0 0 -4.1888 1.2167 -0.1992 C 0 0 0 0 0 0 -4.6922 0.8774 -1.4739 C 0 0 0 0 0 0 -4.0544 -0.1051 -2.2520 C 0 0 0 0 0 0 -2.9090 -0.7529 -1.7568 C 0 0 0 0 0 0 -2.4008 -0.4169 -0.4874 C 0 0 0 0 0 0 -3.0343 0.5737 0.3051 C 0 0 0 0 0 0 -2.5910 0.9473 1.5559 O 0 0 0 0 0 0 -1.3491 0.4331 2.0124 C 0 0 0 0 0 0 -2.6469 7.4999 -0.1571 C 0 0 0 0 0 0 -4.7869 11.2991 -2.6033 C 0 0 0 0 0 0 -5.7572 13.0539 2.4668 H 0 0 0 0 0 0 -4.3364 14.1059 2.5042 H 0 0 0 0 0 0 -5.5787 14.3508 1.2781 H 0 0 0 0 0 0 -5.7313 12.8596 -0.6729 H 0 0 0 0 0 0 -2.7369 12.2372 2.3208 H 0 0 0 0 0 0 -0.2947 10.9318 0.4753 H 0 0 0 0 0 0 -0.9862 10.8271 2.0818 H 0 0 0 0 0 0 -1.1198 9.4588 1.0065 H 0 0 0 0 0 0 -4.2874 8.1751 -3.0743 H 0 0 0 0 0 0 -4.9856 8.1621 -1.4555 H 0 0 0 0 0 0 -3.6711 5.8322 -2.9618 H 0 0 0 0 0 0 -5.3651 5.9681 -2.5364 H 0 0 0 0 0 0 -5.9469 2.3214 0.3528 H 0 0 0 0 0 0 -4.8629 2.0230 1.6794 H 0 0 0 0 0 0 -5.5644 1.3829 -1.8631 H 0 0 0 0 0 0 -4.4411 -0.3576 -3.2289 H 0 0 0 0 0 0 -2.4163 -1.5075 -2.3524 H 0 0 0 0 0 0 -1.5208 -0.9377 -0.1436 H 0 0 0 0 0 0 -1.3938 -0.6474 2.1541 H 0 0 0 0 0 0 -1.1079 0.8817 2.9758 H 0 0 0 0 0 0 -0.5387 0.6762 1.3237 H 0 0 0 0 0 0 -1.5704 7.4436 0.0116 H 0 0 0 0 0 0 -3.0614 8.1643 0.6017 H 0 0 0 0 0 0 -4.9936 10.2573 -2.8270 H 0 0 0 0 0 0 -5.7343 11.8317 -2.6863 H 0 0 0 0 0 0 -4.1277 11.7042 -3.3715 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 7 2 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 33 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 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 32 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC04157566 > -66.7325 > 0.000102144 > 1 > 12_R_9_32_13 $$$$ ZINC04197125 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.3823 1.7134 7.2925 C 0 0 0 0 0 0 0.3197 1.8103 6.3515 O 0 0 0 0 0 0 0.2199 0.8293 5.3889 C 0 0 0 0 0 0 -0.8115 0.8960 4.4523 C 0 0 0 0 0 0 -0.8594 -0.1259 3.5037 C 0 0 0 0 0 0 0.0464 -1.1176 3.5023 N 0 0 0 0 0 0 0.9906 -1.0952 4.4334 C 0 0 0 0 0 0 1.1228 -0.1713 5.3766 N 0 0 0 0 0 0 1.9448 -2.0703 4.4932 N 0 0 0 0 0 0 2.1895 -3.1710 3.7593 C 0 0 0 0 0 0 1.5321 -3.5509 2.7919 O 0 0 0 0 0 0 3.3975 -4.0047 4.1887 C 0 0 0 0 0 0 4.3097 -3.3458 5.6302 S 0 0 0 0 0 0 5.5687 -4.5776 5.7765 C 0 0 0 0 0 0 5.6624 -5.6214 4.9528 N 0 0 0 0 0 0 6.7554 -6.3317 5.3767 N 0 0 0 0 0 0 7.2491 -5.6591 6.4194 C 0 0 0 0 0 0 6.5293 -4.5538 6.7313 N 0 0 0 0 0 0 6.7637 -3.6099 7.8306 C 0 0 0 0 0 0 5.5980 -3.5586 8.8426 C 0 0 0 0 0 0 5.9254 -2.6170 10.0129 C 0 0 0 0 0 0 6.2974 -1.2120 9.5110 C 0 0 0 0 0 0 7.4669 -1.2668 8.5141 C 0 0 0 0 0 0 7.1515 -2.2003 7.3342 C 0 0 0 0 0 0 8.4436 -6.1189 7.1200 C 0 0 0 0 0 0 9.5969 -5.3068 7.1814 C 0 0 0 0 0 0 10.7445 -5.7566 7.8639 C 0 0 0 0 0 0 10.7451 -7.0226 8.4815 C 0 0 0 0 0 0 9.6004 -7.8406 8.4129 C 0 0 0 0 0 0 8.4527 -7.3903 7.7311 C 0 0 0 0 0 0 -1.8525 -0.1220 2.5487 O 0 0 0 0 0 0 -1.8602 -1.1859 1.6021 C 0 0 0 0 0 0 2.3544 1.7476 6.7986 H 0 0 0 0 0 0 1.3124 0.7949 7.8770 H 0 0 0 0 0 0 1.3313 2.5531 7.9851 H 0 0 0 0 0 0 -1.5357 1.6954 4.4593 H 0 0 0 0 0 0 2.6013 -1.9348 5.2444 H 0 0 0 0 0 0 3.0502 -5.0141 4.4129 H 0 0 0 0 0 0 4.0760 -4.0826 3.3382 H 0 0 0 0 0 0 7.6167 -3.9806 8.3973 H 0 0 0 0 0 0 4.6797 -3.2152 8.3690 H 0 0 0 0 0 0 5.3902 -4.5590 9.2252 H 0 0 0 0 0 0 6.7508 -3.0283 10.5959 H 0 0 0 0 0 0 5.0725 -2.5563 10.6902 H 0 0 0 0 0 0 6.5590 -0.5732 10.3557 H 0 0 0 0 0 0 5.4306 -0.7510 9.0349 H 0 0 0 0 0 0 8.3671 -1.6117 9.0250 H 0 0 0 0 0 0 7.6886 -0.2644 8.1457 H 0 0 0 0 0 0 8.0172 -2.2593 6.6733 H 0 0 0 0 0 0 6.3470 -1.7610 6.7455 H 0 0 0 0 0 0 9.6019 -4.3390 6.7013 H 0 0 0 0 0 0 11.6261 -5.1334 7.9095 H 0 0 0 0 0 0 11.6263 -7.3698 9.0019 H 0 0 0 0 0 0 9.6036 -8.8156 8.8789 H 0 0 0 0 0 0 7.5765 -8.0205 7.6710 H 0 0 0 0 0 0 -0.9413 -1.2014 1.0139 H 0 0 0 0 0 0 -1.9818 -2.1532 2.0921 H 0 0 0 0 0 0 -2.6940 -1.0546 0.9133 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 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 37 1 0 0 0 10 11 2 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 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 25 1 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 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 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC04197125 > -104.29 > 0.000126694 > 1 $$$$ ZINC04435828 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.4224 1.5384 -2.9675 C 0 0 0 0 0 0 7.9458 1.3726 -2.6743 C 0 0 0 0 0 0 7.0966 2.4974 -2.6568 C 0 0 0 0 0 0 5.7247 2.3438 -2.3810 C 0 0 0 0 0 0 5.1896 1.0647 -2.1156 C 0 0 0 0 0 0 6.0398 -0.0606 -2.1519 C 0 0 0 0 0 0 7.4125 0.0923 -2.4241 C 0 0 0 0 0 0 3.8775 0.9117 -1.8509 N 0 0 0 0 0 0 2.9159 1.2263 -2.9059 C 0 0 0 0 0 0 2.2150 2.5799 -2.7599 C 0 0 0 0 0 0 2.6004 3.5262 -3.4421 O 0 0 0 0 0 0 1.2089 2.6379 -1.8713 N 0 0 0 0 0 0 0.4014 3.7460 -1.4986 C 0 0 0 0 0 0 0.1703 4.8632 -2.3340 C 0 0 0 0 0 0 -0.6594 5.9216 -1.9154 C 0 0 0 0 0 0 -1.2724 5.8532 -0.6392 C 0 0 0 0 0 0 -1.0606 4.7356 0.2060 C 0 0 0 0 0 0 -0.2274 3.6916 -0.2389 C 0 0 0 0 0 0 -1.6231 4.5876 1.4560 O 0 0 0 0 0 0 -2.4307 5.6404 1.9613 C 0 0 0 0 0 0 -0.8231 6.9668 -2.8000 O 0 0 0 0 0 0 -1.6120 8.0762 -2.3972 C 0 0 0 0 0 0 3.2405 0.7088 -0.2492 S 0 0 0 0 0 0 3.5853 1.9227 0.5020 O 0 0 0 0 0 0 1.8456 0.2628 -0.4063 O 0 0 0 0 0 0 4.1713 -0.6740 0.4706 C 0 0 0 0 0 0 3.8403 -1.9969 0.4062 C 0 0 0 0 0 0 4.8635 -2.6387 1.0751 N 0 0 0 0 0 0 4.9289 -3.6377 1.2247 H 0 0 0 0 0 0 5.8144 -1.7970 1.5424 N 0 0 0 0 0 0 5.4017 -0.5864 1.1805 C 0 0 0 0 0 0 6.2288 0.6168 1.5287 C 0 0 0 0 0 0 2.6892 -2.7242 -0.2057 C 0 0 0 0 0 0 9.7783 2.5143 -2.6358 H 0 0 0 0 0 0 10.0094 0.7756 -2.4551 H 0 0 0 0 0 0 9.6053 1.4519 -4.0388 H 0 0 0 0 0 0 7.4905 3.4843 -2.8523 H 0 0 0 0 0 0 5.0887 3.2180 -2.3631 H 0 0 0 0 0 0 5.6475 -1.0487 -1.9609 H 0 0 0 0 0 0 8.0524 -0.7782 -2.4377 H 0 0 0 0 0 0 2.1635 0.4389 -2.9516 H 0 0 0 0 0 0 3.4121 1.2063 -3.8777 H 0 0 0 0 0 0 1.0870 1.7987 -1.3157 H 0 0 0 0 0 0 0.6194 4.9285 -3.3138 H 0 0 0 0 0 0 -1.9100 6.6564 -0.3109 H 0 0 0 0 0 0 -0.0669 2.8434 0.4113 H 0 0 0 0 0 0 -1.8689 6.5723 2.0389 H 0 0 0 0 0 0 -3.3130 5.7991 1.3399 H 0 0 0 0 0 0 -2.7756 5.3801 2.9619 H 0 0 0 0 0 0 -2.6461 7.7831 -2.2113 H 0 0 0 0 0 0 -1.2035 8.5535 -1.5055 H 0 0 0 0 0 0 -1.6192 8.8196 -3.1942 H 0 0 0 0 0 0 7.1866 0.3331 1.9653 H 0 0 0 0 0 0 6.4349 1.2199 0.6446 H 0 0 0 0 0 0 5.7096 1.2501 2.2478 H 0 0 0 0 0 0 2.5413 -2.4110 -1.2394 H 0 0 0 0 0 0 2.8478 -3.8026 -0.2009 H 0 0 0 0 0 0 1.7693 -2.5152 0.3411 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 7 2 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 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC04435828 > -5.78411 > 8.81135e-05 > 1 $$$$ ZINC04618424 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.1629 -1.1173 2.2491 C 0 0 0 0 0 0 1.4071 -0.1836 1.3603 C 0 0 0 0 0 0 0.0921 0.1864 1.3865 C 0 0 0 0 0 0 -0.1108 1.0975 0.3155 C 0 0 0 0 0 0 1.0735 1.2851 -0.3385 C 0 0 0 0 0 0 2.0128 0.4880 0.3039 N 0 0 0 0 0 0 3.3686 0.3746 -0.0601 C 0 0 0 0 0 0 3.8126 -0.7157 -0.8292 C 0 0 0 0 0 0 5.1753 -0.7877 -1.1708 C 0 0 0 0 0 0 6.0334 0.2350 -0.7288 C 0 0 0 0 0 0 5.6153 1.2828 0.0077 N 0 0 0 0 0 0 4.3071 1.3473 0.3342 C 0 0 0 0 0 0 1.4248 2.1352 -1.5190 C 0 0 0 0 0 0 -1.3716 1.7715 -0.0360 C 0 0 0 0 0 0 -2.6377 1.2842 -0.1300 C 0 0 0 0 0 0 -2.9867 -0.1533 -0.0427 C 0 0 0 0 0 0 -2.1410 -1.0444 -0.0255 O 0 0 0 0 0 0 -4.3244 -0.5199 0.0095 N 0 0 0 0 0 0 -5.2331 0.3856 -0.1296 C 0 0 0 0 0 0 -5.0088 1.7516 -0.3521 N 0 0 0 0 0 0 -3.7391 2.2375 -0.3742 C 0 0 0 0 0 0 -3.5285 3.4368 -0.5956 O 0 0 0 0 0 0 -6.0968 2.6683 -0.4637 C 0 0 0 0 0 0 -6.5227 3.1042 -1.7367 C 0 0 0 0 0 0 -7.5944 4.0072 -1.8540 C 0 0 0 0 0 0 -8.2536 4.4862 -0.6963 C 0 0 0 0 0 0 -7.8182 4.0466 0.5698 C 0 0 0 0 0 0 -6.7383 3.1392 0.7048 C 0 0 0 0 0 0 -6.2702 2.6712 1.9158 O 0 0 0 0 0 0 -6.8415 3.1977 3.1041 C 0 0 0 0 0 0 -9.3119 5.3685 -0.7172 O 0 0 0 0 0 0 -9.7482 5.8629 -1.9749 C 0 0 0 0 0 0 -6.9615 -0.1890 -0.0824 S 0 0 0 0 0 0 2.5210 -1.9818 1.6903 H 0 0 0 0 0 0 3.0231 -0.6195 2.6972 H 0 0 0 0 0 0 1.5294 -1.4815 3.0579 H 0 0 0 0 0 0 -0.6434 -0.1610 2.0975 H 0 0 0 0 0 0 3.1195 -1.4798 -1.1497 H 0 0 0 0 0 0 5.5563 -1.6083 -1.7601 H 0 0 0 0 0 0 7.0850 0.2107 -0.9740 H 0 0 0 0 0 0 4.0017 2.1986 0.9249 H 0 0 0 0 0 0 2.0785 2.9559 -1.2241 H 0 0 0 0 0 0 1.9355 1.5500 -2.2837 H 0 0 0 0 0 0 0.5334 2.5658 -1.9747 H 0 0 0 0 0 0 -1.2399 2.8402 -0.1349 H 0 0 0 0 0 0 -6.0229 2.7528 -2.6275 H 0 0 0 0 0 0 -7.8890 4.3190 -2.8441 H 0 0 0 0 0 0 -8.3400 4.4292 1.4327 H 0 0 0 0 0 0 -6.3377 2.7640 3.9677 H 0 0 0 0 0 0 -6.7188 4.2802 3.1603 H 0 0 0 0 0 0 -7.9006 2.9482 3.1809 H 0 0 0 0 0 0 -8.9526 6.4048 -2.4881 H 0 0 0 0 0 0 -10.1102 5.0579 -2.6157 H 0 0 0 0 0 0 -10.5736 6.5578 -1.8214 H 0 0 0 0 0 0 -6.6795 -1.4758 0.1355 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 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 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 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 45 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 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 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 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC04618424 > 4.06233 > 6.76574e-05 > 1 $$$$ ZINC04618537 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -2.3168 0.1392 2.1438 C 0 0 0 0 0 0 -1.2160 0.3807 1.2099 N 0 0 0 0 0 0 -0.9753 1.6989 0.7371 C 0 0 0 0 0 0 0.0459 1.9084 -0.1288 C 0 0 0 0 0 0 0.9163 0.8190 -0.5770 C 0 0 0 0 0 0 0.5781 -0.3830 -0.0753 N 0 0 0 0 0 0 -0.4363 -0.6605 0.7834 C 0 0 0 0 0 0 -0.6182 -1.8192 1.1523 O 0 0 0 0 0 0 1.8766 0.9792 -1.3251 O 0 0 0 0 0 0 0.0336 3.2631 -0.4725 N 0 0 0 0 0 0 -0.9621 3.7742 0.2951 C 0 0 0 0 0 0 -1.6345 2.8849 1.0251 N 0 0 0 0 0 0 -1.2490 5.1299 0.3166 N 0 0 0 0 0 0 -0.4519 6.1070 1.0559 C 0 0 0 0 0 0 -0.4713 7.5278 0.4517 C 0 0 0 0 0 0 -1.8100 7.9954 0.0810 N 0 0 0 0 0 0 -2.6335 6.9884 -0.5903 C 0 0 0 0 0 0 -2.6047 5.6354 0.1369 C 0 0 0 0 0 0 -2.1470 9.3066 0.1026 C 0 0 0 0 0 0 -2.8819 9.8827 -0.9579 C 0 0 0 0 0 0 -3.2287 11.2476 -0.9393 C 0 0 0 0 0 0 -2.8481 12.0691 0.1490 C 0 0 0 0 0 0 -2.1195 11.4936 1.2067 C 0 0 0 0 0 0 -1.7716 10.1297 1.1868 C 0 0 0 0 0 0 -3.1434 13.4105 0.2513 O 0 0 0 0 0 0 -3.8910 14.0135 -0.7946 C 0 0 0 0 0 0 0.8863 3.9678 -1.4325 C 0 0 0 0 0 0 0.1174 4.6054 -2.5905 C 0 0 0 0 0 0 0.2746 5.9902 -2.8212 C 0 0 0 0 0 0 -0.4198 6.6338 -3.8624 C 0 0 0 0 0 0 -1.2730 5.8923 -4.6984 C 0 0 0 0 0 0 -1.4167 4.5073 -4.4968 C 0 0 0 0 0 0 -0.7232 3.8581 -3.4561 C 0 0 0 0 0 0 -0.9205 2.1491 -3.2995 Cl 0 0 0 0 0 0 -3.0666 -0.5066 1.6854 H 0 0 0 0 0 0 -1.9526 -0.3528 3.0467 H 0 0 0 0 0 0 -2.8143 1.0596 2.4497 H 0 0 0 0 0 0 1.1398 -1.1652 -0.3646 H 0 0 0 0 0 0 -0.8407 6.1474 2.0746 H 0 0 0 0 0 0 0.5771 5.7568 1.1422 H 0 0 0 0 0 0 0.1383 7.5473 -0.4488 H 0 0 0 0 0 0 0.0184 8.2111 1.1442 H 0 0 0 0 0 0 -2.2812 6.8656 -1.6149 H 0 0 0 0 0 0 -3.6691 7.3259 -0.6505 H 0 0 0 0 0 0 -3.1892 4.9058 -0.4258 H 0 0 0 0 0 0 -3.0829 5.7233 1.1136 H 0 0 0 0 0 0 -3.1756 9.2875 -1.8089 H 0 0 0 0 0 0 -3.7859 11.6392 -1.7757 H 0 0 0 0 0 0 -1.8289 12.1064 2.0469 H 0 0 0 0 0 0 -1.2330 9.7222 2.0282 H 0 0 0 0 0 0 -3.3602 13.9596 -1.7460 H 0 0 0 0 0 0 -4.8731 13.5508 -0.9007 H 0 0 0 0 0 0 -4.0468 15.0673 -0.5638 H 0 0 0 0 0 0 1.4401 4.7300 -0.8851 H 0 0 0 0 0 0 1.6333 3.3033 -1.8563 H 0 0 0 0 0 0 0.9339 6.5722 -2.1963 H 0 0 0 0 0 0 -0.2967 7.6963 -4.0180 H 0 0 0 0 0 0 -1.8077 6.3813 -5.4998 H 0 0 0 0 0 0 -2.0589 3.9334 -5.1487 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 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 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 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 M END > ZINC04618537 > -13.526 > 8.37446e-05 > 1 $$$$ ZINC04619946 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.3740 -4.8934 -3.9387 C 0 0 0 0 0 0 -1.6539 -4.1139 -2.6482 C 0 0 1 0 0 0 -2.1655 -3.1912 -2.9257 H 0 0 0 0 0 0 -2.5668 -4.9060 -1.6985 C 0 0 0 0 0 0 -2.7868 -4.1201 -0.3973 C 0 0 2 0 0 0 -3.3203 -3.2042 -0.6430 H 0 0 0 0 0 0 -1.4307 -3.7253 0.2150 C 0 0 0 0 0 0 -0.6151 -2.9471 -0.7174 N 0 0 0 0 0 0 -0.3506 -3.7276 -1.9237 C 0 0 0 0 0 0 0.1435 -1.8398 -0.3585 C 0 0 0 0 0 0 1.4742 -1.8155 -0.4410 N 0 0 0 0 0 0 1.7864 -0.5490 0.0334 C 0 0 0 0 0 0 0.6631 0.1367 0.3526 C 0 0 0 0 0 0 -0.4272 -0.6889 0.0816 N 0 0 0 0 0 0 -1.8439 -0.3572 0.2008 C 0 0 0 0 0 0 -2.3278 0.4691 -1.0007 C 0 0 0 0 0 0 -4.1029 0.8385 -0.9004 S 0 0 0 0 0 0 -4.7405 -0.6907 -1.4839 C 0 0 0 0 0 0 -5.6258 -1.4722 -0.8535 N 0 0 0 0 0 0 -5.8146 -2.5017 -1.7520 C 0 0 0 0 0 0 -6.6166 -3.6619 -1.7144 C 0 0 0 0 0 0 -6.6050 -4.5668 -2.8009 C 0 0 0 0 0 0 -5.7950 -4.3219 -3.9337 C 0 0 0 0 0 0 -4.9857 -3.1679 -3.9882 C 0 0 0 0 0 0 -5.0127 -2.2859 -2.8959 C 0 0 0 0 0 0 -4.3107 -1.1119 -2.7129 O 0 0 0 0 0 0 0.7044 1.5066 0.8613 C 0 0 0 0 0 0 1.9514 1.9982 0.9824 N 0 0 0 0 0 0 3.1168 1.3667 0.6841 C 0 0 0 0 0 0 4.1838 1.9544 0.8491 O 0 0 0 0 0 0 3.0463 0.0857 0.2043 N 0 0 0 0 0 0 4.2710 -0.6394 -0.1364 C 0 0 0 0 0 0 -0.3025 2.1487 1.1459 O 0 0 0 0 0 0 -3.6529 -4.9021 0.5969 C 0 0 0 0 0 0 -2.3012 -5.1358 -4.4588 H 0 0 0 0 0 0 -0.7553 -4.3110 -4.6220 H 0 0 0 0 0 0 -0.8525 -5.8286 -3.7326 H 0 0 0 0 0 0 -2.1137 -5.8723 -1.4729 H 0 0 0 0 0 0 -3.5235 -5.1138 -2.1785 H 0 0 0 0 0 0 -0.8750 -4.6195 0.5024 H 0 0 0 0 0 0 -1.5801 -3.1613 1.1365 H 0 0 0 0 0 0 0.2841 -3.1441 -2.5930 H 0 0 0 0 0 0 0.2227 -4.6171 -1.6577 H 0 0 0 0 0 0 -2.4329 -1.2658 0.2852 H 0 0 0 0 0 0 -2.0048 0.1868 1.1315 H 0 0 0 0 0 0 -1.7944 1.4187 -1.0363 H 0 0 0 0 0 0 -2.1075 -0.0450 -1.9368 H 0 0 0 0 0 0 -7.2350 -3.8450 -0.8487 H 0 0 0 0 0 0 -7.2232 -5.4541 -2.7659 H 0 0 0 0 0 0 -5.7956 -5.0221 -4.7592 H 0 0 0 0 0 0 -4.3556 -2.9616 -4.8402 H 0 0 0 0 0 0 4.8166 -0.1159 -0.9225 H 0 0 0 0 0 0 4.9232 -0.7165 0.7345 H 0 0 0 0 0 0 4.0722 -1.6514 -0.4896 H 0 0 0 0 0 0 2.0336 2.9383 1.3306 H 0 0 0 0 0 0 -3.8416 -4.3165 1.4972 H 0 0 0 0 0 0 -4.6206 -5.1516 0.1604 H 0 0 0 0 0 0 -3.1723 -5.8333 0.8979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 34 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 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 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 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 33 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC04619946 > 2_S_9_4_1_3 > 5_R_7_4_34_6 > -38.7627 > 9.75306e-05 > 1 > 2_S_9_4_1_3 > 5_R_7_4_34_6 $$$$ ZINC04620051 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.9637 -1.9213 -5.9519 C 0 0 0 0 0 0 -4.1399 -1.9884 -5.0042 C 0 0 0 0 0 0 -5.3338 -2.6356 -5.3537 C 0 0 0 0 0 0 -6.3467 -2.6360 -4.3830 C 0 0 0 0 0 0 -6.1788 -2.0520 -3.1886 N 0 0 0 0 0 0 -5.0048 -1.4793 -2.9690 C 0 0 0 0 0 0 -3.9741 -1.4130 -3.8052 N 0 0 0 0 0 0 -4.8042 -0.7339 -1.3635 S 0 0 0 0 0 0 -2.9981 -0.7179 -1.2184 C 0 0 0 0 0 0 -2.5309 -0.4176 0.2103 C 0 0 0 0 0 0 -1.0873 -0.6127 0.3418 N 0 0 0 0 0 0 -0.0940 0.3645 0.4498 C 0 0 0 0 0 0 1.1017 -0.2722 0.4802 C 0 0 0 0 0 0 0.9350 -1.6455 0.3866 N 0 0 0 0 0 0 -0.3898 -1.7831 0.3222 C 0 0 0 0 0 0 -1.0049 -3.0289 0.1967 N 0 0 0 0 0 0 -2.1678 -3.4877 0.9542 C 0 0 0 0 0 0 -0.3713 -4.1477 -0.5012 C 0 0 0 0 0 0 -1.3073 -4.9670 -1.3786 C 0 0 0 0 0 0 -1.5640 -6.3200 -1.0726 C 0 0 0 0 0 0 -2.4491 -7.0710 -1.8709 C 0 0 0 0 0 0 -3.0821 -6.4718 -2.9771 C 0 0 0 0 0 0 -2.8248 -5.1231 -3.2888 C 0 0 0 0 0 0 -1.9346 -4.3741 -2.4948 C 0 0 0 0 0 0 2.2910 0.4995 0.5754 N 0 0 0 0 0 0 2.2270 1.8658 0.6278 C 0 0 0 0 0 0 3.2289 2.5736 0.7087 O 0 0 0 0 0 0 0.9998 2.4448 0.5845 N 0 0 0 0 0 0 -0.1918 1.8261 0.4934 C 0 0 0 0 0 0 -1.2538 2.4394 0.4469 O 0 0 0 0 0 0 3.5889 -0.1762 0.6114 C 0 0 0 0 0 0 -7.6858 -3.2920 -4.6340 C 0 0 0 0 0 0 -2.5239 -0.9238 -5.9423 H 0 0 0 0 0 0 -2.1990 -2.6369 -5.6496 H 0 0 0 0 0 0 -3.2675 -2.1496 -6.9733 H 0 0 0 0 0 0 -5.4694 -3.1043 -6.3177 H 0 0 0 0 0 0 -2.5864 0.0073 -1.9210 H 0 0 0 0 0 0 -2.6401 -1.6978 -1.5255 H 0 0 0 0 0 0 -3.0454 -1.0526 0.9268 H 0 0 0 0 0 0 -2.8123 0.5948 0.4877 H 0 0 0 0 0 0 -2.2812 -2.9128 1.8735 H 0 0 0 0 0 0 -3.0784 -3.3849 0.3624 H 0 0 0 0 0 0 -2.0756 -4.5343 1.2481 H 0 0 0 0 0 0 0.4294 -3.7683 -1.1382 H 0 0 0 0 0 0 0.1136 -4.7930 0.2325 H 0 0 0 0 0 0 -1.0892 -6.7834 -0.2201 H 0 0 0 0 0 0 -2.6465 -8.1057 -1.6310 H 0 0 0 0 0 0 -3.7658 -7.0460 -3.5852 H 0 0 0 0 0 0 -3.3138 -4.6613 -4.1336 H 0 0 0 0 0 0 -1.7389 -3.3408 -2.7398 H 0 0 0 0 0 0 0.9827 3.4498 0.6200 H 0 0 0 0 0 0 4.1853 0.1026 -0.2581 H 0 0 0 0 0 0 4.1433 0.1077 1.5070 H 0 0 0 0 0 0 3.4948 -1.2622 0.6145 H 0 0 0 0 0 0 -8.3901 -2.5625 -5.0331 H 0 0 0 0 0 0 -7.5910 -4.1107 -5.3469 H 0 0 0 0 0 0 -8.0966 -3.6944 -3.7075 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 7 2 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 32 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 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 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 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC04620051 > -140.553 > 0.000112093 > 1 $$$$