ZINC00014764 -OEChem-08230709453D 48 50 0 0 0 0 0 0 0999 V2000 2.2700 5.1492 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 3.9854 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.1362 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 1.8661 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 0.9870 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 1.7811 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 3.1597 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 3.8370 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 3.1471 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 1.7515 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.0762 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.9962 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 -0.2192 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 1.6551 0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8785 0.9448 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 1.4962 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1372 0.7915 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2545 -0.4595 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 -1.0089 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -0.3099 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4140 -1.1451 -0.3913 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 0.4371 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 -0.1796 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 4.5396 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 5.7604 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 5.7578 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 4.7583 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 2.8668 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.6973 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 1.3281 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 2.1325 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 4.9169 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 3.6825 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0036 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 2.6216 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 2.4735 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9727 1.2182 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 -1.9848 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -0.7389 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -0.2069 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -0.1382 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 1.2647 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.2073 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -0.7567 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.8204 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 3.7133 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 5.1465 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 5.1538 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > ZINC00014764 $$$$ ZINC00023870 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -6.2887 -0.2700 3.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 -0.8054 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 -0.3938 2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 0.3642 3.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 0.4413 4.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -0.7166 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -0.2172 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 -1.3194 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -1.7912 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 -1.4792 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.6457 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 -2.9799 -3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -3.7765 -4.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6487 -4.2440 -4.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 -3.9173 -3.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 -3.1245 -2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8277 -2.8082 -1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -4.1005 -5.2051 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 1.5485 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.0187 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2840 -0.4016 3.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 -1.4246 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3480 0.9836 4.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 0.4029 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 -1.5732 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -2.6169 -3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 -4.8661 -4.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4961 -4.2843 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 -1.9968 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 1.7038 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.9000 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 1.9258 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.3424 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -0.3328 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 28 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC00023870 $$$$ ZINC00088111 -OEChem-08230709453D 43 46 0 1 0 0 0 0 0999 V2000 -2.9285 6.6579 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 5.4655 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 5.7173 0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0163 6.5225 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 5.8699 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 4.8973 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 4.2594 0.0308 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2568 3.3451 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 2.0650 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3811 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -0.8249 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -2.1453 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -2.6567 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -1.1524 0.0169 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -3.0489 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -2.7347 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -3.7599 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -5.0437 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -4.8338 -0.0337 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 4.2842 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 3.6125 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 5.0508 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 7.5347 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 6.4281 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 6.8603 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 5.5837 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 6.8937 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 4.1293 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 5.4415 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 1.8775 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -3.6857 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.7040 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -3.5435 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 -5.9576 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 4.1294 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 4.1298 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 2.7888 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 4.3540 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 3.2338 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 4.1441 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 4.8625 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 5.8504 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > ZINC00088111 $$$$ ZINC00146349 -OEChem-08230709453D 43 47 0 0 0 0 0 0 0999 V2000 -1.2367 3.1372 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 1.7439 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 1.0759 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 1.7988 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 3.2157 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 3.8702 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.9384 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 3.2705 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 1.8778 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 1.1445 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -0.3611 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -0.8605 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -2.1960 -1.6829 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -4.0643 -4.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -2.6849 -2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -3.8870 -3.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -1.7687 -4.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -2.0682 -5.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 -1.0172 -6.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 0.4120 -5.2370 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -0.4088 -3.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -0.0008 -2.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -1.0569 -7.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -2.4595 -8.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 -3.4987 -7.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -3.4965 -5.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 3.6426 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 1.1861 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0040 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 4.9492 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 5.0183 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 3.8284 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 1.3723 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -0.6872 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 -0.7629 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 -0.8479 -8.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.3141 -8.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -2.5839 -9.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -2.5878 -8.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -3.2565 -7.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -4.4872 -7.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -4.1371 -5.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -3.8655 -6.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 22 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC00146349 $$$$ ZINC00168902 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 -0.7468 7.6924 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 6.1659 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 5.6673 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9284 6.0478 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 6.1644 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 4.1605 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 3.4908 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 2.1100 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 1.3940 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 2.0697 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 3.4506 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -0.6945 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 -0.1050 1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -2.1591 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 -2.9557 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -4.3263 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -5.5797 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -6.7036 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -6.6062 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -5.3791 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -4.2225 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -2.9155 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 -8.2622 1.8121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -2.5163 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 8.1187 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 7.9983 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 8.0476 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 5.7396 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 5.8600 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 7.2542 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 5.7839 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 5.8092 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 4.0482 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 1.5876 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 1.5159 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 3.9767 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.4770 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -5.6604 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -7.5023 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 -5.3160 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -2.4915 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -3.2182 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -1.5214 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00168902 $$$$ ZINC00168907 -OEChem-08230709453D 44 46 0 1 0 0 0 0 0999 V2000 -0.8854 1.4240 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 0.9109 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 1.5661 1.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7901 1.3909 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 3.0715 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 0.9709 2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 1.0650 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 0.5248 3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -0.1229 4.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -0.2203 4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 0.3267 3.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -0.6760 5.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 -0.0857 6.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 0.9788 5.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -0.7277 7.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -0.2298 8.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 -1.1933 9.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -1.2615 10.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 -2.3322 10.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -3.3512 10.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -3.3014 9.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -2.2226 9.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -1.9037 8.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2926 -2.4195 12.1833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 1.0564 7.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 1.1745 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 2.5059 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 0.9573 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -0.1709 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 1.1605 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 3.5383 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 3.2467 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 3.5021 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 1.5649 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 0.6026 3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -0.7230 5.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 0.2509 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -1.4845 6.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7183 -0.4718 10.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 -4.1912 11.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -4.0993 9.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 1.8676 8.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 0.9523 8.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 1.2794 6.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00168907 $$$$ ZINC00177930 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 -3.2324 -1.5210 -5.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 -2.1485 -3.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -1.5542 -2.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -2.1817 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 -1.8904 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 -2.4847 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -1.8572 -3.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -0.4001 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 0.3548 -1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 0.0939 -0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 1.4715 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 1.9357 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 3.2935 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 4.1940 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 3.7306 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 2.3730 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 5.5307 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 6.1557 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 5.4155 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 6.0521 2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 7.4282 2.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 8.1689 2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 7.5355 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 8.2265 3.9613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -0.4431 -5.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 -1.9444 -5.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -1.7286 -5.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -3.2265 -3.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -1.7617 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -0.4763 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -3.2596 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 -1.7583 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -2.3374 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 -2.2772 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -3.5627 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -2.2806 -4.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.7793 -3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -0.5043 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 1.2349 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 3.6548 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 4.4319 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 2.0125 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 4.3418 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 5.4758 3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 9.2428 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 8.1139 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > ZINC00177930 $$$$ ZINC00320247 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 -10.0261 -1.0986 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5365 -0.9474 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7810 -1.8245 -0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -1.8134 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 -2.6415 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2671 -2.6325 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 -1.7905 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 -0.9641 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 -0.9744 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -1.7785 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -0.6770 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -1.1080 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -0.4577 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 -1.1289 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -2.5091 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -3.1687 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -2.4573 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -2.8397 0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 -0.2857 1.3086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 0.6265 0.8323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 1.5092 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 1.6746 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 0.8951 2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 2.8772 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6024 -0.4296 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2040 -0.8454 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3331 -2.1286 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3586 -1.2005 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2295 0.0826 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -3.2933 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -3.2771 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -0.3140 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4672 -0.3319 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 0.6015 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -3.0427 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -4.2280 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.9831 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 0.7308 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.9647 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 2.4462 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 1.2654 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 1.1728 3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -0.1905 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 3.3147 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 2.7594 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 3.5322 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > ZINC00320247 $$$$ ZINC00398848 -OEChem-08230709453D 43 45 0 0 0 0 0 0 0999 V2000 4.8642 8.0063 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 7.3651 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 5.9790 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 5.2402 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 5.8861 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 7.2677 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 7.9698 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1510 7.5797 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5049 8.2925 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2950 7.8814 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 8.2716 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 7.5588 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 5.3457 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 5.5013 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 6.1044 -2.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 4.9882 -1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 5.0735 -2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 4.0413 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 4.1280 -3.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9229 5.2422 -4.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 6.2721 -4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 6.1901 -3.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 5.3481 -6.0987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 9.0854 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 7.9424 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 4.1609 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 5.3114 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 9.0484 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3083 6.5011 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5882 7.8725 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3476 9.3710 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0637 8.0145 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2594 8.3892 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4522 6.8029 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3532 9.3501 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0734 7.9787 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 7.8367 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3139 6.4802 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 4.5597 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 3.1735 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 3.3253 -4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 7.1405 -4.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 6.9938 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > ZINC00398848 $$$$ ZINC00427504 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 4.6612 2.2701 -3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 2.1135 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 3.0964 -2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 2.9615 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 1.8681 -1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 0.8900 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2242 1.0211 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -0.0481 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 0.2872 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 1.4919 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 2.1919 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 3.3996 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 3.8376 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 5.0353 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 5.7932 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 5.3579 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 4.1640 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 7.0967 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 6.8368 4.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 8.0446 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 -0.5022 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -1.8933 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -2.5779 2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -1.2650 3.1115 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 0.1206 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.8092 -4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 3.3298 -3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 1.7845 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 3.9641 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 3.7229 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 0.2609 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 1.8385 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 3.2440 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 5.3787 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 5.9526 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 3.8248 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 7.5493 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 6.3842 4.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 7.7796 4.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 6.1615 4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 8.2298 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 8.9875 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 7.5920 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -2.4185 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -3.6461 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 1.1774 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC00427504 $$$$ ZINC00450599 -OEChem-08230709453D 46 48 0 0 0 0 0 0 0999 V2000 -0.3017 1.2620 -4.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 1.6266 -3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 1.1991 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 0.4110 -2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 0.0440 -3.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 0.4717 -4.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 0.0754 -6.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -1.4497 -6.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 -1.8521 -7.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -1.3281 -7.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 0.1971 -7.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 0.5994 -6.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 1.5565 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.0801 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.5732 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 2.2646 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 1.2460 2.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.7821 3.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 2.0858 4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 2.6192 5.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 2.8411 5.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 2.5344 4.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 2.0058 3.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 3.5060 7.3141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 1.5948 -5.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 2.2442 -3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 0.0807 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -0.5732 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.5021 -6.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.8764 -5.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 -1.8230 -6.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -1.4254 -8.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -2.9386 -7.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.6147 -8.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -1.7548 -6.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 0.6237 -8.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 0.5703 -7.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 1.6859 -6.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 0.1727 -5.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.0099 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 1.4499 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.6389 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 1.9090 4.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 2.8598 6.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 2.7089 4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 1.7669 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > ZINC00450599 $$$$ ZINC00537722 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 -1.6047 1.5719 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 1.8605 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 1.4390 0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0682 1.9358 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 1.8249 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 1.6362 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 0.2252 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.4386 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -1.7182 -2.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -2.0407 -1.7095 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -0.5023 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.0835 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 0.2331 -3.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 1.3635 -3.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -0.4042 -4.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 0.2710 -5.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 1.6382 -5.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 2.3208 -6.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 1.6499 -6.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 2.3289 -7.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 1.6503 -8.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3208 0.2882 -7.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4433 -0.4026 -7.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3457 0.2646 -6.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -0.4168 -5.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 2.1326 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 0.5054 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 1.8722 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 1.2999 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 2.9270 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 2.8683 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 1.1934 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 1.7757 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 2.3620 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -2.3642 -3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.5779 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -0.3517 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.3313 -4.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 2.1585 -5.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 3.3762 -6.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9771 3.3843 -7.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8593 2.1752 -8.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1629 -0.2267 -8.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5895 -1.4579 -6.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -1.4722 -5.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC00537722 $$$$ ZINC00537723 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 6.7027 14.0244 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 12.8813 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 11.9140 0.9395 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6161 11.5720 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 10.7139 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 9.6300 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 10.2553 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 9.4953 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 10.1909 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 11.8406 0.4145 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 11.5949 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 12.6263 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 8.0286 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 7.4343 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 7.3439 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 5.9459 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 5.2611 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 3.9026 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 3.1671 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 1.7618 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 1.0793 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 1.7529 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 3.1128 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 3.8521 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 5.2564 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 14.5551 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 13.6188 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5386 14.7135 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 12.3506 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 13.2869 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 11.0340 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 10.3114 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 8.8417 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 9.2125 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 9.8020 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 13.1489 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 13.3395 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 7.8211 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 5.8203 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 3.3889 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 1.2259 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -0.0006 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 1.1873 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 3.6216 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 5.7917 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC00537723 $$$$ ZINC00543367 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 -4.3552 14.3327 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 13.7297 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 12.2734 0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8390 12.2195 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 11.7049 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 10.3425 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 9.4575 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 8.0120 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 7.3352 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 8.6024 0.4519 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 9.9928 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 11.4424 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 7.2928 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 7.9107 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 5.9494 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 5.2597 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 5.8168 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 5.1373 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 3.9069 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 3.3041 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 3.9861 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 3.3822 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 2.1495 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 1.4801 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 2.0348 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1015 14.2917 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2691 13.7658 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 15.3702 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 13.7708 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 14.2967 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 11.5908 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 12.3897 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 9.8800 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 10.4713 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 6.2718 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5202 11.6575 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 11.6853 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 5.4620 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 6.7915 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 5.5932 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 3.3949 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 3.8913 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 1.6855 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 0.5047 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 1.5028 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC00543367 $$$$ ZINC00543368 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 -2.2465 1.6339 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 2.0522 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 1.5417 0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5365 1.8984 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 2.0499 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 1.7572 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 0.2797 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 -0.4390 2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.7759 2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -2.0799 1.7546 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 -0.4595 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 0.0060 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 0.2379 3.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 1.4192 3.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -0.4510 4.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 0.1650 4.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 1.5028 5.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 2.1265 5.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 1.4357 6.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8317 0.0702 5.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 -0.5773 5.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 -1.9402 4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9855 -2.6239 5.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0486 -1.9892 5.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9852 -0.6681 6.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 1.9976 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 0.5467 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 2.0594 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 3.1394 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 1.6267 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 1.5491 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 3.1249 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 2.3621 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 1.9912 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -2.4673 3.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 -0.3720 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -0.3542 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -1.3751 4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 2.0733 5.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 3.1759 6.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5499 1.9370 6.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -2.4450 4.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -3.6734 5.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9359 -2.5542 6.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8166 -0.1896 6.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC00543368 $$$$ ZINC00640870 -OEChem-08230709453D 42 43 0 0 0 0 0 0 0999 V2000 0.4030 -4.8099 -2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -4.1306 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -2.7658 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -2.1410 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -2.8890 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -4.2523 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -4.8737 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -6.7414 -0.4127 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -2.2137 2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -0.7983 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 -0.0227 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -0.5332 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 1.3195 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 2.1237 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 1.6329 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 2.4267 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 3.7135 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 4.2073 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 3.4162 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 4.5792 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 4.7658 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 3.9071 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 -5.1257 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -5.6812 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -4.1143 -3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -2.1859 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -4.8343 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -1.8988 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -2.9116 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -1.3423 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.7281 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 0.6297 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 2.0438 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 5.2126 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 3.8022 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 5.5514 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3814 3.7937 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 5.3920 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 5.2446 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 3.7742 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6735 4.5333 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 2.9350 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC00640870 $$$$ ZINC00641107 -OEChem-08230709453D 41 45 0 0 0 0 0 0 0999 V2000 2.0170 -4.2232 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -3.3483 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -3.9074 0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -3.1614 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 -1.7575 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -1.0538 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 -1.8101 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2574 -3.4814 0.4981 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2638 -1.3358 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 0.1221 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2009 0.9067 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 0.4658 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 -1.2165 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 -2.0387 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 0.5239 -0.0324 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 0.5737 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 0.9231 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 0.8405 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 1.0427 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 0.4275 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 0.2422 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -0.1791 -2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -0.4101 -3.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.2289 -3.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 0.1908 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -4.3619 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.7483 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 -5.1921 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6212 -1.3962 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8894 -1.9548 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2800 0.5568 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1598 0.1577 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2498 0.7195 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3354 1.9721 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 0.9246 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 0.7722 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 1.2233 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -0.3219 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -0.7365 -4.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -0.4158 -4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 0.3339 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC00641107 $$$$ ZINC00641367 -OEChem-08230709453D 42 43 0 0 0 0 0 0 0999 V2000 3.6560 3.3345 2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 2.9786 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 2.3463 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.0192 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 2.3235 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 2.9606 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 3.2854 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 3.9754 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 1.8725 -2.8428 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 1.3967 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 0.0509 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 -0.5475 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.6320 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -2.0311 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -2.7333 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -4.1140 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -4.7973 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -4.1011 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -2.7203 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -6.3040 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -6.8440 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -6.7915 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 2.5066 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 4.2261 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 3.5283 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 2.1072 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 3.2011 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 3.2282 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 4.5918 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 4.6053 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -0.1538 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -2.2003 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -4.6606 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -4.6377 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -2.1771 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -6.6617 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -6.4863 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -7.9337 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 -6.4967 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 -6.4068 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -7.8812 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -6.4338 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC00641367 $$$$ ZINC00647304 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 -0.4961 5.3778 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 3.8717 2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 3.2177 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 1.7142 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.1515 2.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 1.7419 3.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 3.1168 3.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 3.7380 4.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 2.9921 6.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.6338 6.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 1.0088 4.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 3.5937 7.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 4.0139 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 3.7559 6.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 4.7883 8.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 5.2254 8.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3668 5.9477 9.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 6.2394 10.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 5.8091 10.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 5.0815 9.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 6.2124 12.0222 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 1.2088 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 1.2719 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 5.7075 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 5.7671 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 5.7482 3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 3.7736 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 0.3898 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 4.7944 4.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 1.0615 6.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -0.0481 4.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 4.9980 8.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 6.2861 10.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 6.8050 11.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 4.7429 9.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 0.1207 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 1.5200 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3779 1.6256 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 0.1836 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 1.6313 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 1.6859 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > ZINC00647304 $$$$ ZINC00669649 -OEChem-08230709453D 47 49 0 0 0 0 0 0 0999 V2000 0.1594 7.6161 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 6.1915 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 5.7100 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 4.4008 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 3.5517 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 4.6638 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 2.1634 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4737 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 2.0672 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.6886 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -2.0681 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7731 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.1008 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -0.7215 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -4.2799 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -4.7934 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -4.7702 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -4.8059 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 6.6446 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 7.8532 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 8.7216 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 8.3895 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 7.1889 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 6.3153 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 7.9645 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 7.6668 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 8.2474 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 1.6899 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -0.1395 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -2.5990 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -2.6570 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.1979 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -4.4187 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -5.8833 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -4.4441 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -4.4044 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -5.8601 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -4.3955 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -4.4566 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -5.8958 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -4.4401 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 8.1115 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 9.6602 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 9.0703 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 6.9346 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 5.3784 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC00669649 $$$$ ZINC00676981 -OEChem-08230709453D 41 43 0 0 0 0 0 0 0999 V2000 -0.4960 5.3778 2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 3.8716 2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 3.2176 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 1.7141 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.1515 2.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 1.7419 3.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 3.1168 3.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 3.7381 4.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 2.9922 6.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.6339 6.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 1.0088 4.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 3.5940 7.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 4.0146 7.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 3.7568 6.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 4.7889 8.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 5.0818 9.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 5.8094 10.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 6.2404 10.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 5.9486 9.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0471 5.2264 8.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 7.2319 12.4751 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 1.2087 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 1.2719 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 5.7074 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 5.7671 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 5.7481 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 3.7734 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 0.3897 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 4.7946 4.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 1.0617 6.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -0.0481 4.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 4.7428 9.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 6.0405 11.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 6.2878 10.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 4.9998 8.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 0.1206 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 1.5199 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 1.6255 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.1836 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 1.6313 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 1.6858 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > ZINC00676981 $$$$ ZINC00718253 -OEChem-08230709453D 48 52 0 1 0 0 0 0 0999 V2000 2.5606 -1.2479 6.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -2.7579 5.5618 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -2.1725 3.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 -3.0725 2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -2.6100 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -1.2531 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -0.3542 2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -0.8097 3.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -0.7524 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2200 -1.6039 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -0.7115 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -2.1174 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 -2.7727 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -2.0705 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.7093 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 0.0023 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 1.4083 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 2.0696 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3721 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 2.0758 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 1.4752 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.1280 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -0.4944 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -1.7081 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 0.3095 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 1.6493 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 2.3541 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -0.6029 6.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -0.7227 6.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -1.5106 7.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -4.1323 3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -3.3088 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 0.7050 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -0.1075 4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 -2.6740 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -3.8526 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -2.6146 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 -0.1790 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 1.9613 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 3.1495 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 2.9976 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 -0.1941 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4682 0.4882 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 1.4742 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 2.2681 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 3.2960 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 2.5527 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC00718253 $$$$ ZINC00718254 -OEChem-08230709453D 48 52 0 1 0 0 0 0 0999 V2000 2.5429 6.7285 6.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 7.3893 5.5872 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 6.8213 3.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 7.1450 2.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 6.6985 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 5.9297 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 5.6013 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 6.0490 3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 5.4435 -0.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5318 5.7840 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 3.9424 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 3.2149 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 3.8700 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 3.1368 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 1.7437 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 1.7985 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 1.1400 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 1.8644 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 3.2656 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 3.9848 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 5.2847 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.0217 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 7.3515 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 7.9884 -0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 8.0023 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 6.9254 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 5.8721 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 7.0309 7.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 5.6404 6.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 7.1172 6.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 7.7452 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 6.9496 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 4.9971 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 5.7959 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 4.9490 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 3.6421 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 1.1856 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 0.0608 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 1.3528 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 3.5581 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 8.6722 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 8.5029 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 6.4587 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 7.3765 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 5.0808 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5828 6.3367 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC00718254 $$$$ ZINC00759196 -OEChem-08230709453D 49 53 0 0 0 0 0 0 0999 V2000 9.5444 0.8471 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8146 1.3779 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9940 2.7493 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9033 3.5964 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6290 3.0770 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4421 1.6959 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 1.1316 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8866 -0.2212 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 -0.3077 0.0822 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 1.4522 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 1.9379 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 2.1282 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 1.4170 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 0.2614 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -0.4412 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.0049 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 1.1634 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 1.8672 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 1.3898 -1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 0.1354 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -0.4975 -0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3831 3.3227 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 2.8583 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6352 3.4404 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2814 2.9589 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4395 3.4232 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0292 2.8411 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4050 -0.2238 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6697 0.7212 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0494 4.6663 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 3.7393 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 -1.0188 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 3.0942 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -0.0882 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -1.3396 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 2.7657 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -0.4680 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 0.3048 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3277 4.4112 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2804 1.7697 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7646 3.2014 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5798 4.5290 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2350 3.1096 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2861 3.3736 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3368 1.8703 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3841 4.5118 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8999 3.0802 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4295 3.1719 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0847 1.7525 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC00759196 $$$$ ZINC00828735 -OEChem-08230709453D 45 49 0 0 0 0 0 0 0999 V2000 3.1227 11.3557 -2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 12.1762 -1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 11.5392 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 10.1577 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 9.5072 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 10.2516 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 11.6299 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 12.2779 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 13.6358 0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 12.6374 1.6930 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 8.0268 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 7.4023 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 6.0383 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 5.3076 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 3.8432 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 3.1095 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 1.7446 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 1.0758 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 1.7646 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 3.1665 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 3.9076 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 5.2559 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 5.9926 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 7.3260 0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 5.5914 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 6.8327 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 7.9907 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 11.9879 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 10.7000 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 10.7533 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 9.5837 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 9.7494 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 14.0554 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 3.6191 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.1785 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0041 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 1.2321 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 3.3819 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 5.7858 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 4.7749 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 5.2828 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 6.8355 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 6.8830 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 8.3363 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 8.8115 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 33 1 0 0 0 0 11 24 2 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC00828735 $$$$ ZINC00879847 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 1.7875 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 2.2283 2.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 2.4616 3.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 2.2541 3.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 1.8064 2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 1.5737 2.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 2.3768 3.3718 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9687 3.4351 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 2.0750 4.7690 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6957 1.0335 5.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 2.5308 4.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4219 2.0302 5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 4.0182 5.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 4.3300 5.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 3.0909 5.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0378 3.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 3.0418 3.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 2.7315 3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 1.4097 3.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 0.4086 3.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 0.7248 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -1.3892 2.8889 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5927 1.1009 3.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2182 1.1092 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 3.7173 3.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 5.0507 3.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 1.6092 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 2.3935 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 2.8087 4.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 0.5920 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 4.7247 4.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 5.3307 5.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 2.7169 6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 3.3006 5.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 4.0675 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 -0.0560 3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2706 0.8464 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 0.3839 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1346 2.1036 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 5.7373 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 5.3250 2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 5.1070 4.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC00879847 $$$$ ZINC00904196 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 2.3592 -6.5544 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 -5.7017 1.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -6.2238 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -4.3903 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -3.8963 1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -2.6027 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -1.7899 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 -2.2900 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -3.5826 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.3990 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 0.6851 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.7671 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 3.0863 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 3.9715 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 3.5500 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.2450 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.3265 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 0.0266 0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 5.6392 -0.7404 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 0.6794 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 2.0468 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 2.4940 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 3.9182 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 3.9508 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 3.5037 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 2.0795 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 -7.0947 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -7.2667 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 -5.9361 2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -6.0244 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -7.2990 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -5.7365 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -4.5260 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -2.2194 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -1.6642 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -3.9691 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 3.4206 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 4.2618 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 1.9137 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 0.1931 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 2.7196 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5537 1.8212 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 2.4708 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 4.5910 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 4.2368 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 4.9655 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 3.2781 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 4.1764 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 3.5269 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 1.7609 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 1.4067 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC00904196 $$$$ ZINC00904279 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 10.5708 1.6923 -2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9965 0.7596 -1.3593 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8683 -0.1572 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 0.7445 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 1.6148 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 1.6023 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.7151 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7137 -0.1532 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0737 -0.1406 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 0.6994 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 -0.4135 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.0167 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -0.6435 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.0293 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 1.4216 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 2.0916 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.3782 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 1.7684 -0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 -0.9035 0.7376 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -1.7273 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -2.6662 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 -2.8185 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -4.3156 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -5.0158 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -4.0626 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8255 2.6271 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4701 1.2559 -2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8441 1.8879 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9723 -1.0881 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8493 0.2998 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4321 -0.3656 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 2.3014 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 2.2790 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 -0.8378 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7177 -0.8156 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -1.7123 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 1.9559 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 3.1603 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 -1.8193 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.3098 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 -2.5738 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 -2.1865 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -4.4954 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 -4.6476 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -5.9867 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -5.1263 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -4.3843 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 -4.0435 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > ZINC00904279 $$$$ ZINC00944686 -OEChem-08230709453D 50 54 0 0 0 0 0 0 0999 V2000 7.7271 3.7818 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2266 3.4383 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 4.2011 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9677 1.9566 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 1.1934 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 -0.1638 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -0.7656 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 0.0080 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 1.3652 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -2.2228 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 -3.1128 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 -4.6923 0.1323 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -4.1303 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -2.7252 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -2.0104 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -2.6837 1.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -4.0036 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -4.7213 0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 -0.6264 0.8122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 0.0678 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -0.4801 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 0.2049 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 1.4409 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 1.9908 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 1.3037 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 3.1984 2.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 4.0270 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 3.1606 2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 2.1050 1.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 3.4981 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 4.8535 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6506 3.2384 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 3.7220 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 3.9564 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 5.2728 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 3.9174 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3790 1.6606 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 -0.7588 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 -0.4534 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 1.9661 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2475 -2.9132 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -4.5062 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 -0.1375 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -1.4423 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -0.2228 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 1.7305 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 4.8347 3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 4.4437 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 2.7395 3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 3.7671 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC00944686 $$$$ ZINC00952827 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 1.3535 1.9381 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 1.4109 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -0.0299 0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 -0.6545 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -0.0129 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -2.1175 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -2.8570 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -4.2034 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -4.8811 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -4.1442 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -2.7582 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 -4.8361 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -6.2124 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 -6.8596 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -6.2069 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 -8.3550 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 -4.1599 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3267 -3.3654 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 -3.3406 -2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 -2.5545 -3.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 -1.7921 -3.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8426 -1.8140 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4865 -2.6033 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3525 -2.6323 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2886 -0.8557 -2.0192 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 1.4753 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 1.6950 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 3.0197 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 1.8737 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 1.6540 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -2.3465 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -4.7563 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -2.1905 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 -6.7769 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -8.8417 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -8.6678 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -8.6371 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 -4.2379 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -3.9354 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -2.5349 -4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3333 -1.1785 -4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0274 -1.8543 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3910 -2.4577 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2655 -3.6059 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC00952827 $$$$ ZINC00952838 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 1.2638 2.0127 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 1.4680 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 0.0287 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -0.6103 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 0.0181 0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 -2.0728 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -2.7969 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -4.1426 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -4.8351 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 -4.1138 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 -2.7283 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -4.8206 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -6.1953 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -6.8268 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -6.1604 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 -8.3207 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 -4.1599 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3269 -3.3658 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -3.3369 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8985 -2.5549 -3.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0509 -1.7925 -3.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -1.8144 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 -2.5993 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2888 -0.8561 -2.0181 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4447 -0.9355 -4.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 3.0931 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.5516 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 1.7813 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 1.9291 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 1.6994 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -2.2749 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -4.6835 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -2.1724 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -6.7708 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 -8.8125 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 -8.6415 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 -8.5887 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -4.2486 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 -3.9288 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -2.5353 -4.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1017 -2.6161 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 0.0545 -4.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0871 -1.3957 -5.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5304 -0.8455 -4.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00952838 $$$$ ZINC00952839 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 1.3536 1.9382 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 1.4109 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -0.0298 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 -0.6545 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -0.0128 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -2.1175 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 -2.8570 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -4.2034 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -4.8811 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -4.1442 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -2.7582 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 -4.8361 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -6.2124 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 -6.8596 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -6.2069 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 -8.3550 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9604 -4.1600 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3268 -3.3652 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -3.3404 -2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -2.5544 -3.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 -1.7919 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8432 -1.8142 -2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4867 -2.6030 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3525 -2.6324 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 -0.8052 -4.5744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 3.0197 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 1.4754 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 1.6950 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 1.8737 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 1.6541 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -2.3465 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -4.7563 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -2.1905 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 -6.7769 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -8.8416 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -8.6678 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -8.6372 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 -4.2380 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 -3.9357 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -2.5348 -4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7427 -1.2180 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0274 -1.8545 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3911 -2.4579 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2652 -3.6061 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC00952839 $$$$ ZINC00954168 -OEChem-08230709453D 48 51 0 1 0 0 0 0 0999 V2000 5.5393 -5.4889 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 -4.1113 -1.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5631 -4.2286 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 -3.3497 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 -2.0834 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 -1.2904 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -1.8816 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 -0.6041 -2.6553 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 0.7268 -2.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 0.1306 -1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 0.9910 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 2.2573 -2.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 2.7504 -2.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 1.9998 -2.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 0.5122 -1.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 1.3932 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 0.9703 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 1.8415 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 3.1354 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 3.5587 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 2.6904 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 3.9911 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 5.2707 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 6.2212 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 5.8360 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4296 -3.3110 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -6.0500 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -6.0290 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 -5.3691 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -3.0764 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -3.9857 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -1.4776 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -2.3565 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.7910 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 -0.4339 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -0.0382 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 1.5141 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 4.5676 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 3.0202 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 5.1670 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 6.3249 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 7.1972 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 5.8185 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 5.1588 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 6.8120 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 5.9397 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 -3.7134 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1198 -3.3728 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC00954168 $$$$ ZINC00954169 -OEChem-08230709453D 48 51 0 1 0 0 0 0 0999 V2000 -1.3722 -0.3284 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 0.2665 0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3700 0.1706 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -0.4711 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -0.0551 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 1.4683 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 2.2267 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 3.9070 1.0962 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 3.5939 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 2.1780 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.6079 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.4744 1.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 3.7831 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 4.3789 1.3829 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 0.2394 1.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 -0.2731 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 0.5731 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9538 0.0676 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1728 -1.2867 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 -2.1335 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 -1.6289 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 -1.7847 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5827 -3.1995 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8509 -3.6555 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6858 -3.5585 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 1.7490 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 0.2088 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -1.3808 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -0.2369 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -0.2228 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -1.5461 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -0.4778 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -0.4183 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8226 4.4021 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -0.3648 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4985 1.6267 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7878 0.7262 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 -3.1879 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 -2.2884 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7165 -3.6980 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7170 -3.1570 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9616 -4.7347 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7774 -3.3997 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7965 -4.6377 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5519 -3.0600 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 -3.2337 3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 2.3271 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 1.8647 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC00954169 $$$$ ZINC01009299 -OEChem-08230709453D 49 51 0 1 0 0 0 0 0999 V2000 -2.4670 0.6067 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -0.0257 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -1.5500 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.4309 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.4094 0.3974 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1725 0.0807 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 1.9349 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 2.3970 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 1.6172 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 2.0330 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 1.2319 2.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -0.0634 2.9502 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 0.4616 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -0.2105 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 3.2699 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 3.9624 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 3.6354 1.6558 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 4.7495 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 5.5476 1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2678 6.6450 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 6.9598 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 6.1693 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5832 5.0623 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 6.5716 -2.5051 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 8.0602 -2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 0.2814 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 0.2967 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 1.6926 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -2.0005 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 -1.8600 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -1.8753 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 1.5168 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 0.1209 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 -0.0196 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 2.3856 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 2.2462 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 2.2082 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 3.4626 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 1.3762 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.0568 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -1.2779 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 3.1259 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 5.3071 2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 7.2610 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 7.8212 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.4464 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 8.8505 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9697 7.8348 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 8.3900 -3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > ZINC01009299 $$$$ ZINC01009300 -OEChem-08230709453D 49 51 0 1 0 0 0 0 0999 V2000 2.1648 0.3240 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 0.7968 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 0.1164 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 2.3140 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 0.4326 0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0855 -0.6482 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 0.9107 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 0.3376 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 0.6542 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 0.6159 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 0.9268 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4162 1.2673 2.3316 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 0.9982 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 1.1197 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 0.2562 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 -0.0152 -2.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 0.2276 -0.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2522 -0.0056 -2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4485 -0.6982 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2518 -0.9288 -2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8693 -0.4722 -4.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6738 0.2208 -4.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8671 0.4590 -3.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1865 0.8029 -5.9440 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5322 0.2706 -7.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -0.7570 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 0.5834 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.8087 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 0.4532 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 0.3759 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 -0.9645 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 2.7987 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 2.5735 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 2.6509 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 1.9995 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 0.5766 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -0.7425 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 0.7877 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 0.9519 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 0.6335 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 2.1722 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8416 0.3687 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7508 -1.0562 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1812 -1.4670 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4999 -0.6536 -5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 1.0017 -3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6177 -0.8156 -7.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4689 0.7184 -6.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 0.5891 -8.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > ZINC01009300 $$$$ ZINC01020363 -OEChem-08230709453D 50 54 0 1 0 0 0 0 0999 V2000 -1.2520 -3.7705 -2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -4.2143 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -4.2139 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7287 -4.4974 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -3.7495 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -3.0982 0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0849 -2.0362 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -2.7153 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -2.0570 0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -0.7178 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 0.0221 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 1.3819 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.0561 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 1.3735 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -0.0322 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 -0.7299 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 -2.6556 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -3.1419 -1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -1.7193 0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 -1.2402 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 -2.0910 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5550 -1.6153 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9010 -0.2929 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0287 0.5576 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 0.0866 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7178 1.1531 0.9146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -5.1359 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -5.5520 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -4.4488 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -3.7878 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -2.7587 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 -5.5670 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -4.0991 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -4.4499 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -2.9838 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -0.4865 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 1.9473 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 3.1360 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 1.9094 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 -1.3776 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0673 -3.1240 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2390 -2.2771 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8548 0.0761 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3019 1.5898 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -5.0267 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -6.1698 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -4.8680 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 -5.7634 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -5.5008 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -6.3448 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC01020363 $$$$ ZINC01031169 -OEChem-08230709453D 53 55 0 0 0 0 0 0 0999 V2000 7.1456 5.6906 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 6.7646 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 7.4461 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1451 7.8053 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 6.1262 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 6.0389 2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 5.3908 2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 5.0883 1.7784 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 5.5584 0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 4.3889 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 5.0682 4.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 3.7324 4.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 4.9718 4.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 6.1728 4.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 6.5301 2.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9446 6.0648 2.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0913 5.3234 1.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1037 6.4523 3.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 6.0897 3.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3788 6.5743 4.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7732 6.3135 4.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5784 6.8659 5.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0737 7.6979 6.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7236 7.9823 6.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8936 7.4287 5.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1512 7.5153 4.8234 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8682 5.0319 1.9413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 6.0802 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 5.4134 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5414 4.8131 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 8.2113 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 7.9079 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 6.7047 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9148 7.2993 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6162 8.4395 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5331 8.4187 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 3.3153 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 4.7273 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 4.6038 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 2.9344 3.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 3.5332 5.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 3.7778 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 5.9744 5.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 4.4524 5.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 4.4200 4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 6.0671 4.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 6.0922 5.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 7.1460 4.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6149 7.2035 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1993 5.6679 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6364 6.6497 5.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7337 8.1220 6.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3193 8.6304 6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC01031169 $$$$ ZINC01047021 -OEChem-08230709453D 49 51 0 0 0 0 0 0 0999 V2000 -1.1007 6.2016 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 5.6770 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 6.1861 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 6.1733 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 4.1701 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 3.4934 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 2.0997 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 1.3942 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 2.0766 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 3.4647 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 4.1343 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 1.3145 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 -0.1878 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8078 1.6716 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 1.6861 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3686 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 -0.3112 -0.0165 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.3981 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 2.0308 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 1.9552 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 1.2530 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 2.2551 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 3.3981 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 3.2571 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 5.8481 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 7.2916 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 5.8390 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 5.8123 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 7.2760 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 5.8325 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 5.8107 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 7.2633 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 5.7996 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 4.0428 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 0.3143 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 4.3329 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -0.4525 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6592 -0.7390 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 -0.4422 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 2.7419 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7481 1.1204 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2307 1.4070 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 1.4317 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 1.1349 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0245 2.7564 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -0.7047 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 0.1817 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 2.1050 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC01047021 $$$$ ZINC01092760 -OEChem-08230709453D 49 51 0 0 0 0 0 0 0999 V2000 2.4933 1.0515 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 1.7872 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 2.9378 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 3.6115 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 3.1384 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 1.9828 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 1.3097 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -0.1352 -1.6987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 3.8224 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 3.1385 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 1.9257 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 3.8806 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9972 2.9426 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2539 3.4511 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4494 4.8246 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7274 5.3391 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8122 4.4863 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6204 3.1170 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3439 2.5976 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2057 5.0502 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3119 5.9172 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7268 6.4897 -1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0263 7.3420 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9201 6.4750 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5053 5.9025 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 0.3107 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 0.5514 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 1.7602 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 3.3076 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 4.5078 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 1.6099 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 4.7888 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 4.5014 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 4.5120 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6029 5.4911 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8798 6.4083 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4693 2.4530 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1947 1.5280 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9247 4.2331 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5930 6.7343 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0985 5.3101 -2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4457 5.6727 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8024 7.1075 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0343 7.7499 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3074 8.1591 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6391 5.6579 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1335 7.0821 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4296 5.2847 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7863 6.7195 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > ZINC01092760 $$$$ ZINC01105525 -OEChem-08230709453D 43 46 0 0 0 0 0 0 0999 V2000 1.8163 -2.4342 4.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -3.7851 4.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -4.4895 3.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -3.8452 2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 -2.4720 2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 -1.7768 3.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -1.8403 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -2.5676 0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 -3.8571 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -4.4929 1.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -4.5616 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -5.9422 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 -6.7208 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -8.0832 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 -8.6742 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 -7.9018 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -6.5382 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -10.5411 0.1124 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 -0.5047 1.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 0.1380 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 1.6434 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 1.8840 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 1.1641 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -0.3274 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -1.8991 5.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -4.2832 5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -5.5373 4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.7283 3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -4.0976 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -6.2606 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -8.6884 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 -8.3658 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -5.9357 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 -0.0372 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -0.2826 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 2.1179 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 2.0669 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 1.4951 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 2.9532 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 1.5802 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 1.2963 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -0.8406 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -0.7457 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC01105525 $$$$ ZINC01137373 -OEChem-08230709453D 46 48 0 1 0 0 0 0 0999 V2000 5.8550 6.5540 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 5.2793 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 4.9246 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 3.7564 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 2.9371 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 3.2947 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 4.4684 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 2.4353 1.9225 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2201 2.8496 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.0049 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 1.0471 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3405 0.0321 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 1.7547 -0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.7831 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.7505 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.1335 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 3.8409 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.1654 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 4.0571 0.0504 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 0.2091 2.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 0.3418 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 2.4220 3.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 3.3843 4.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 4.2104 3.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 3.4344 5.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 7.3733 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 6.4355 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 6.7752 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 5.5607 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 3.4782 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 4.7506 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 1.4077 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.1978 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 4.9208 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 3.7176 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -0.8073 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 0.1802 3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 0.6874 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 0.9144 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 0.3127 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -0.6742 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 4.0500 5.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 3.8644 6.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 2.4250 5.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01137373 $$$$ ZINC01137374 -OEChem-08230709453D 46 48 0 1 0 0 0 0 0999 V2000 3.7168 -0.6961 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 0.0385 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 1.4215 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 2.0941 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3818 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.6710 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -0.8082 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1476 -1.6798 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 0.0351 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 1.3587 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3285 1.9522 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 2.0826 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 1.0819 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 0.7440 -2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 0.4854 -3.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 0.5750 -4.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 0.9182 -3.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 1.1716 -2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 0.2289 -6.3086 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -0.7201 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 0.3194 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -1.2479 -1.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -2.4309 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -3.0775 -0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -2.9525 -3.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -0.8701 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 -0.0976 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.6518 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.9743 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 3.1739 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -1.7508 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 3.0309 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 0.6781 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 0.2170 -4.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 0.9880 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 1.4399 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.6650 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 -0.1173 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -0.9160 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 0.8622 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 0.9208 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -0.6223 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -2.6057 -3.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -4.0423 -3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -2.5867 -3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01137374 $$$$ ZINC01142105 -OEChem-08230709453D 47 49 0 0 0 0 0 0 0999 V2000 3.3024 1.3289 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 0.9185 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -0.3611 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -0.1546 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 1.1418 0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 1.7285 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.1922 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -2.3173 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 -3.2795 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 -3.1302 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -2.0167 1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -1.0490 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 0.3452 2.5345 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.6269 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -2.1674 -1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -2.1867 0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -3.3291 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -4.2756 1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 -5.4047 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -5.5883 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -4.6454 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -3.5165 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -6.8189 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -6.4041 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 -7.6922 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 -7.6098 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 1.3640 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 2.3144 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 0.6053 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -2.4354 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -4.1515 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 -3.8863 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 -1.9053 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.7973 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -4.1308 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 -6.1430 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -4.7917 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -2.7804 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -5.8406 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0009 -7.2942 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5521 -5.7819 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -7.9877 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 -8.5823 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 -7.1287 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -6.9876 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -8.4999 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 -7.9053 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC01142105 $$$$ ZINC01142552 -OEChem-08230709453D 46 48 0 1 0 0 0 0 0999 V2000 -0.9379 0.6368 -4.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 1.3569 -3.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 2.4488 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 3.1071 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 2.6731 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 1.5806 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 0.9251 -2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 1.5746 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 3.0922 1.1714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3806 3.4650 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 3.3522 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 3.7704 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 3.7951 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 4.4213 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 5.0141 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 4.9845 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 4.3628 2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 5.8652 0.2735 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 0.8837 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 1.2518 2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 1.5843 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 0.8239 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -0.2235 -1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 1.2766 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 1.0860 -5.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -0.4141 -4.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 0.7177 -5.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 2.7857 -4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 3.9598 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 0.0725 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 3.9847 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 3.3287 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 4.4438 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 5.4470 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 4.3399 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -0.1950 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 1.2334 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 1.1205 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 1.7501 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 1.6010 3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 0.1743 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 0.8984 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 0.8929 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 2.3660 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01142552 $$$$ ZINC01142553 -OEChem-08230709453D 46 48 0 1 0 0 0 0 0999 V2000 -2.5494 3.8677 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 3.1322 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 1.7493 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 1.7872 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 3.1731 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 3.8409 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 3.9765 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6375 4.3169 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 3.1270 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 1.8116 -0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4941 1.2143 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 1.0854 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 2.1038 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 2.4502 -2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 2.7230 -3.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 2.6390 -4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 2.2871 -3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 2.0197 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 3.0044 -6.3521 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 3.8835 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 2.8272 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 5.1288 0.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 6.2536 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 6.2747 -0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 7.4902 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 4.0504 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 3.2656 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 4.8191 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.1971 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 4.9207 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.1350 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 2.5118 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 2.9980 -4.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 2.2218 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 1.7446 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 4.8227 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 3.2763 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 4.0904 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 2.2835 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 2.2214 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 3.7631 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 7.2808 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 8.2981 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 7.7861 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01142553 $$$$ ZINC01194487 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -7.9806 3.6563 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0026 2.7076 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4498 1.5116 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 0.6360 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 0.9539 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7596 2.1549 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6631 3.0336 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 2.4996 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 3.7072 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 3.5662 -0.8354 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 1.9267 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 1.6335 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 1.1628 0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 1.5975 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 2.4225 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 2.8549 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 2.4553 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 1.6285 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 1.1977 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 0.3841 1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 0.0140 2.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 2.9934 -0.9249 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 3.6674 -2.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 4.0393 -3.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2471 0.0019 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3672 4.3449 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8054 3.0899 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 4.2205 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4992 1.2609 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9126 -0.2963 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 3.9675 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 4.5224 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 0.3250 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 2.7303 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 1.3189 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 0.9102 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -0.6341 3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -0.5163 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 4.5711 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 4.6867 -4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 3.1439 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 -0.6449 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 -0.6066 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 0.5688 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC01194487 $$$$ ZINC01195544 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -8.9128 1.0851 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4502 1.4425 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 2.7382 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7325 3.0712 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 2.0993 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 0.7945 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4930 0.4741 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9149 -0.9349 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 2.4510 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 3.7467 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 3.5707 -0.3725 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 1.8037 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 1.5069 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 1.4632 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 2.4935 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 2.9868 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 2.4442 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 1.4133 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 0.9203 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 -0.0941 1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 -0.6024 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 3.0600 -0.9728 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 4.0000 -2.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 4.5107 -2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2518 0.7621 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0580 0.2774 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4864 1.9573 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8219 3.4903 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4369 4.0827 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 0.0364 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 -1.5115 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1694 -1.3960 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8780 -0.9163 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 4.6332 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 0.0340 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 2.9131 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4859 0.9928 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 -0.9878 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 0.1981 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -1.4052 2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 5.3126 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 3.7111 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 4.8979 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC01195544 $$$$ ZINC01215741 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 8.2078 2.5091 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 1.8218 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 2.3020 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 3.5039 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 4.2043 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2921 3.6794 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 5.4105 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 5.9003 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 5.2301 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 4.0339 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 3.3252 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 2.2255 -1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 3.8961 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 3.1792 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 1.8037 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 1.0966 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 1.7595 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 3.1367 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 3.8439 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 3.9671 -0.3887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 1.0417 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 0.4353 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 -0.2160 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -1.2836 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 -0.6352 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 0.0283 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0898 2.1076 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 0.8955 -2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 1.7590 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2349 4.2017 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1285 5.9500 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 6.8279 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 5.6426 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 4.8034 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.2871 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.0270 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 4.9135 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -0.3214 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 1.2059 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 0.5427 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 -0.6793 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 -1.7200 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -2.0625 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5781 0.1169 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -1.3981 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 0.5032 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -0.7267 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC01215741 $$$$ ZINC01233900 -OEChem-08230709453D 42 43 0 0 0 0 0 0 0999 V2000 1.1000 1.9766 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 2.3135 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 2.9581 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 3.2672 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 2.9325 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 2.2925 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 1.9765 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3427 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0039 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.5969 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.6938 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -2.0885 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 -2.7424 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -4.1187 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -4.8462 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -4.1985 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -2.8221 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.8418 2.8473 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 3.9698 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 5.3202 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 4.1925 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 3.1100 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 2.8041 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 1.8058 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 1.0762 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 3.2210 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 3.1754 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 -0.2235 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.1750 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 -4.6275 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -5.9226 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -4.7695 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -2.3168 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 5.9327 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 5.8284 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 5.1616 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 3.2304 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 4.7006 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 4.8050 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 2.9514 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 3.6182 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 2.1480 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC01233900 $$$$ ZINC01282802 -OEChem-08230709453D 45 47 0 0 0 0 0 0 0999 V2000 5.9502 -2.4956 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -3.6128 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 -4.9258 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 -5.9517 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -5.6670 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -4.3564 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -3.3232 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -1.9950 -0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -1.7040 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 -2.5836 -1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -0.3294 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 0.1038 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 1.4777 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 1.8302 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 0.7341 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 3.1905 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 3.4008 1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 4.6737 2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 5.7422 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 5.5425 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 4.2726 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 4.0223 -2.2638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 -6.7884 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -7.7033 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -7.5941 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 -2.1796 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -2.8454 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 -1.6536 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 -5.1515 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -6.9776 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 -4.1348 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 -1.2830 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -0.5011 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 2.1369 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 2.5684 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 4.8372 3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 6.7368 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 6.3808 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 -6.3738 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -8.1180 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -8.5145 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 -7.1294 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -6.9423 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -8.4052 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -8.0087 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC01282802 $$$$ ZINC01335388 -OEChem-08230709453D 57 59 0 0 0 0 0 0 0999 V2000 3.0711 9.2083 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 9.9884 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 11.4841 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 9.7294 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 9.5318 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 8.0735 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 7.5097 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 7.9981 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 7.2892 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 7.1758 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 8.0379 2.4752 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 6.3838 1.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 6.1635 2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 4.6556 2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 3.9994 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 4.2217 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 5.7247 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 2.5207 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 1.8140 1.7624 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 0.4853 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -0.4089 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -1.7311 2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -2.2509 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -1.4085 2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -0.0716 2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 1.3486 2.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 9.1278 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 9.7309 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 8.2105 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 12.0398 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 11.8094 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 11.6686 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 8.6573 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 10.2319 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 10.1145 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 9.6200 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3819 10.1572 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 6.4387 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 8.0054 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 7.6833 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 8.3527 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3351 8.6222 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 6.9656 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 6.8515 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 6.6050 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 6.6211 3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 4.4769 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 4.2303 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 4.4427 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 3.8006 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 3.7341 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 6.1304 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 5.8949 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -0.0390 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 -2.3930 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -3.3044 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -1.7975 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC01335388 $$$$ ZINC01452030 -OEChem-08230709453D 49 53 0 1 0 0 0 0 0999 V2000 -3.6979 1.7609 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 3.1463 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 3.8619 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 3.1966 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 1.7929 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 1.0814 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 1.7444 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 1.0808 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 1.5654 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 0.7675 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 -0.5804 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -0.6790 -0.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 1.3447 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 1.1842 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 1.3619 1.4439 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3590 0.8065 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 2.7675 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7823 3.8259 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 3.4181 -0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1578 4.3586 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 2.8262 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 2.6373 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 1.1362 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8253 0.7101 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 0.6309 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 3.8986 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 1.2111 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 3.6702 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 4.9416 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 0.0015 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 -1.3726 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 1.9048 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3288 0.1861 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5133 2.9887 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5897 2.8189 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 4.1172 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4280 4.6950 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 2.9226 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 3.3521 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0764 2.8419 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2737 2.9894 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 0.6584 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8698 1.0191 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7660 -0.3742 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7780 -0.4445 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 0.8491 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 4.1069 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC01452030 $$$$ ZINC01514309 -OEChem-08230709453D 53 57 0 1 0 0 0 0 0999 V2000 3.8696 -8.8978 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -7.4145 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -6.7080 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -5.3474 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -4.6934 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 -5.4008 1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -6.7604 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -3.2102 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 -2.9121 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -1.4063 -0.9713 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5173 -1.1940 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6711 -0.9360 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 -1.2340 1.5197 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3675 -0.8989 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 -2.7398 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 -0.4967 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 -0.9671 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -0.6690 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 -2.4729 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.2408 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -0.8661 0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 1.1035 -0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 1.7871 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 1.2128 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 1.8853 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 3.1370 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 3.7132 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 3.0414 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 3.6034 -1.1772 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 3.7946 0.0910 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -9.4355 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 -9.1849 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 -9.1459 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -7.2190 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 -4.7955 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5464 -4.8905 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 -7.3124 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -3.2473 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -3.4374 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6237 -1.4612 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 0.1368 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 -2.9522 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 -3.2651 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 0.5761 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7090 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -1.0041 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 0.4038 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -2.6852 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -2.8080 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 1.5979 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 0.2386 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 1.4359 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 4.6878 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC01514309 $$$$ ZINC01753763 -OEChem-08230709453D 51 52 0 0 0 0 0 0 0999 V2000 -1.2468 3.7904 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 3.1200 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 2.4463 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.4434 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 3.1180 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 3.7848 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 3.1177 2.5620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 1.7622 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 2.3948 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 3.5798 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 1.7137 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 2.4592 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 2.4032 -2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 3.8012 -3.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8503 4.1685 -4.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 5.5168 -3.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9462 5.3746 -3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3228 5.8903 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1171 4.8154 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4648 4.5482 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1921 3.0501 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7207 2.8326 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 1.8440 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 1.6045 -2.5579 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 4.3156 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 3.1224 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 4.3057 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 0.8352 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 3.4971 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 2.0495 -2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 1.7209 -2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 4.5248 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 3.8120 -3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 4.2366 -5.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 3.4014 -3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 5.8385 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 6.2568 -4.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4721 5.9555 -4.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2274 4.3251 -3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4165 6.1246 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9315 6.7891 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1408 5.1585 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1241 3.8968 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 5.0968 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1338 4.8766 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8226 2.6428 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4158 2.5450 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1896 3.7830 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6483 2.4316 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8357 0.9240 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8107 1.6214 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > ZINC01753763 $$$$ ZINC01776848 -OEChem-08230709453D 50 54 0 0 0 0 0 0 0999 V2000 2.0257 4.1770 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 5.5477 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 6.3606 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 5.7951 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 4.4247 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 3.6118 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 2.2217 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 1.4738 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 0.0530 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.8163 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -2.1454 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -2.3197 1.2976 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -0.6022 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 0.0720 2.2026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 1.3901 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 2.0702 1.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 -3.2363 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -2.6390 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -1.3457 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -0.2636 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 7.7497 -0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 8.4249 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 9.9395 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 10.3904 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 9.6369 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 8.1310 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.5445 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 5.9875 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 6.4273 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 3.9849 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 1.7833 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.9250 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -4.0236 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -3.6474 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -2.4199 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -3.3474 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4574 -1.0092 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -1.5332 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 0.0179 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 0.6088 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 8.1731 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 8.0986 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 10.1934 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 10.4410 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 11.4621 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 10.1719 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 9.8860 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 9.9221 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 7.5913 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 7.8806 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC01776848 $$$$ ZINC01784709 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -2.3989 8.6881 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 7.8648 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 6.4880 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 5.7222 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 6.3517 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 7.7376 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 8.4942 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 8.3474 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 7.7439 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 6.2421 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 5.5372 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 4.1231 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 3.4506 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 2.0867 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 1.3842 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 0.0058 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -0.6834 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 0.0042 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 1.3831 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -0.7560 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -2.1904 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 3.4012 0.1060 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 5.2030 0.2996 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 8.2739 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 8.0975 1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 8.9665 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 9.5888 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 8.1044 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 6.0098 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 4.6469 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 9.5691 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 9.1595 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 1.9205 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -0.5380 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 1.9182 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 -0.9465 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -1.7041 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -0.1672 3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -2.5606 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.5497 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -2.5507 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 9.3574 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8249 7.8249 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 8.0170 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 7.7150 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 7.6487 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 9.1806 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC01784709 $$$$ ZINC01792141 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 1.2195 -2.1896 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -0.6826 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 0.0076 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 1.3962 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.0786 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 -0.8912 0.0111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 3.5634 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 4.2799 0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 5.6938 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 4.1837 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 3.3951 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 2.0829 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 4.0032 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 5.3627 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2355 5.9250 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 5.1431 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 3.7943 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0803 3.2200 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 5.7632 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3084 5.0749 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 7.2536 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6572 5.5906 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -2.5455 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -2.5512 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -2.5619 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 -0.5325 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.9090 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 6.1348 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 5.2380 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 5.9733 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 6.9771 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1937 3.1897 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 2.1670 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6348 5.1979 -3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2737 5.5234 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4419 4.0131 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 7.7440 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4897 7.7021 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8508 7.3766 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7907 4.5288 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6226 6.0391 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 6.0810 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC01792141 $$$$ ZINC01794020 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -8.5224 6.6301 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3115 5.8505 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4469 4.5386 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 3.8064 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 4.3921 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 5.7096 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 6.4505 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9236 7.7634 1.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 8.5364 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 7.7469 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 6.3776 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 5.5685 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 4.2439 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 3.5720 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 3.2141 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 2.5356 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 2.2089 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 2.5594 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 3.2425 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 2.1991 -2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 1.4679 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 6.6276 0.1665 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 8.4319 0.3405 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 9.8511 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 8.8393 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9625 7.1377 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2543 5.9487 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2262 7.3678 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4242 4.0789 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4673 2.7792 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2293 3.8279 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7499 7.7926 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 3.4690 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 2.2586 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 3.5193 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 1.2175 -2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 2.9422 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 2.1772 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 2.1841 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 0.8329 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 0.8509 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 10.4302 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 10.4220 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 9.6376 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 7.9039 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3607 9.4093 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 9.4203 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC01794020 $$$$ ZINC01804463 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 8.7033 1.6793 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 0.9835 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 1.7283 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 1.0992 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -0.2804 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -1.0339 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3115 -0.3924 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 -2.4176 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -3.1587 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -2.3570 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 -0.9926 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 -0.1922 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.1332 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 1.7939 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 2.1260 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 2.7888 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 3.1353 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 2.8099 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 2.1424 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 1.7891 -2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 3.1865 -2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -1.2623 0.1095 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -3.0562 0.2836 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 -4.5144 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -3.3723 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0799 1.7465 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4066 1.1126 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5903 2.6819 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 2.8027 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 1.6771 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2213 -0.9641 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 -2.8829 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 1.8600 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 3.0420 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 3.6582 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 0.8048 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 2.5306 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 1.7761 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 2.3781 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 4.0959 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 3.3578 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -5.0860 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -5.0630 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -4.3602 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -2.4055 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -3.9225 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 -3.9411 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC01804463 $$$$ ZINC01804604 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -0.0142 1.0517 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.5446 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 1.7723 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 2.2236 2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 2.4473 3.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 2.2211 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 1.7740 2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.5349 2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 2.8792 4.7089 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 3.7155 4.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 3.1832 3.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 2.4983 2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 2.0070 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 1.3692 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 0.8519 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 -0.4222 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6854 -0.9374 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 -0.1979 -2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 1.0651 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 1.5922 -1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8139 -0.7131 -3.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3432 -2.0180 -3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 2.3915 1.5103 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 3.3672 3.3431 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 3.6675 5.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 5.1586 4.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -0.0383 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 1.4211 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 1.4156 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 1.5966 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 2.3925 4.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 2.4499 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 1.2409 3.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 0.7408 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 2.6287 5.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6048 -1.0002 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1140 -1.9200 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6686 1.6360 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 2.5750 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9886 -2.3084 -4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5240 -2.7314 -3.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9207 -2.0096 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 4.0406 6.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 4.2888 5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 2.6390 6.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 5.1895 3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 5.7777 4.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 5.5365 5.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 24 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC01804604 $$$$ ZINC01807501 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 2.0003 0.4733 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2969 1.4078 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -0.4217 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -0.0449 -1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 0.8205 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 2.0922 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 1.6389 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 0.9315 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 -0.4663 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -1.0953 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -0.3652 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 0.9979 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 1.6769 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 3.0150 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 3.6241 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 2.9626 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 5.1063 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 5.7814 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 7.1609 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 7.8747 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 7.2091 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 5.8298 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 9.6104 0.0687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -0.0844 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -0.1432 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 1.3793 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 -0.9794 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 -1.0382 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -0.9509 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 0.5129 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 0.2627 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 1.0889 -3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 2.7088 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 2.6500 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -1.0436 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -2.1746 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8351 -0.8866 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 1.5514 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 5.2255 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 7.6848 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 7.7705 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 5.3116 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC01807501 $$$$ ZINC01807503 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 -4.5524 8.9613 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 8.5882 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0810 9.4962 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2139 7.7614 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 7.3883 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 6.5674 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 7.3941 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 7.7673 0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6421 6.8592 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 8.5589 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 7.9268 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 8.6752 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 10.0739 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 10.7433 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 10.0535 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 8.6907 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 7.9707 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 6.6310 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 5.9828 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 6.6051 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 4.5004 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.8175 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 2.4379 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.7317 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 2.4053 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 3.7847 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 9.5503 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 9.5461 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 8.0533 2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0595 6.8534 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0190 8.3462 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5052 6.7993 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7425 8.2963 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 5.6593 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 6.3015 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 8.3022 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 6.8093 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 9.5278 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 10.6200 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 11.8233 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 10.6065 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 8.1687 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 4.3674 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 1.9079 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 1.8499 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 4.3091 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC01807503 $$$$ ZINC01807505 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 4.4097 4.5787 2.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 4.2150 0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8871 5.1266 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 3.4236 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 3.0599 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 2.2081 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 2.9996 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 3.3633 -0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5305 2.4517 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 4.1211 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 3.4558 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 4.1712 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 5.5692 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 6.2061 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 5.4836 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 4.1204 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 3.4336 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 2.0950 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4783 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 2.1324 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -0.6870 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -2.0666 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7728 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -2.0993 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 -0.7199 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 -4.5086 -0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 3.6672 2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 5.1855 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 5.1425 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 4.0304 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 2.5121 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 3.9714 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3683 2.4961 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 1.9490 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 1.2966 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 2.3928 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 3.9111 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 5.0909 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 6.1406 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 7.2856 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 6.0111 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 3.5729 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 -0.1370 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -2.5966 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -2.6547 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -0.1955 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC01807505 $$$$ ZINC01807507 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 1.9613 0.4953 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 0.8566 -0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2853 1.4144 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -0.4240 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -0.0627 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 0.7962 2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 2.0768 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1233 2.6278 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 1.6389 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 0.9315 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -0.4663 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -1.0952 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 -0.3649 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 0.9982 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 1.6769 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 3.0151 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 3.6242 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 2.9626 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 5.1064 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 5.7814 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 7.1609 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 7.8748 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 7.2091 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 5.8299 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 9.6104 0.0674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 1.4076 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -0.1166 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -0.0625 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 -0.9818 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -1.0359 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -0.9750 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 0.4951 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 0.2384 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 1.0536 3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 2.6346 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 2.6887 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -1.0437 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -2.1744 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8354 -0.8862 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 1.5518 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 5.2255 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 7.6848 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 7.7706 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 5.3116 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC01807507 $$$$ ZINC01816521 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 0.7207 -0.2289 -6.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 -0.3991 -4.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -0.6077 -4.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -0.7551 -3.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -0.6838 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -0.4986 -2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.3453 -3.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -0.4925 -1.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.0033 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -0.5239 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -0.8327 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 -1.2955 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 -1.5657 -2.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 -2.1064 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5687 -3.4915 -2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8347 -4.0300 -1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9455 -3.2048 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7953 -1.8336 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5359 -1.2793 -2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0116 -0.9444 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0097 -5.5215 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -1.4523 0.4939 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -0.8027 1.4448 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.5266 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -0.5064 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 0.8270 -6.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -0.5981 -6.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -0.7926 -6.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 -0.6554 -5.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -0.9233 -3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -0.1848 -3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -0.8076 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -4.1370 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9348 -3.6330 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4203 -0.2093 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3387 -0.8126 -3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8125 -1.4036 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7632 0.0263 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0856 -5.9635 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 -5.9454 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9186 -5.7346 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 1.8995 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 1.8828 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 1.8874 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.1467 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -1.5964 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -0.1346 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC01816521 $$$$ ZINC01826748 -OEChem-08230709453D 55 58 0 1 0 0 0 0 0999 V2000 -10.2824 -2.6900 4.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3588 -3.0198 3.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6740 -3.9720 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9930 -1.9259 4.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8233 -3.5872 5.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6990 -2.3181 5.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0121 -4.2084 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5958 -4.5206 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -2.7887 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -2.1568 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > ZINC01826748 $$$$ ZINC01826748 -OEChem-08230709453D 55 58 0 1 0 0 0 0 0999 V2000 -10.2824 -2.6900 4.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3588 -3.0198 3.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6740 -3.9720 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9930 -1.9259 4.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8233 -3.5872 5.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6990 -2.3181 5.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0121 -4.2084 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5958 -4.5206 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -2.7887 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -2.1568 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > ZINC01826748 $$$$ ZINC01826749 -OEChem-08230709453D 55 58 0 1 0 0 0 0 0999 V2000 -8.4025 -2.5814 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3544 -2.9201 1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5779 -3.8688 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.1675 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -0.5179 1.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.1211 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 1.4088 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.2356 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.9070 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.0413 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.0539 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.2223 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.6552 1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.0816 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4703 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.2673 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.6999 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3318 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.5241 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9671 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.5308 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0737 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.0593 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5486 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 5.0771 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 5.5437 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 5.0545 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 3.5259 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0635 -1.8101 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9839 -3.4733 3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9183 -2.2158 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8267 -4.1116 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 -4.4082 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.7083 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.0755 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.9122 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.3353 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.3285 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.8958 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1907 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.4318 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0153 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.4365 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 1.4743 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.4672 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.1407 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.2162 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 5.4849 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 5.4257 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 6.6326 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.1358 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.4623 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 5.3868 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.1773 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 3.1181 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > ZINC01826749 $$$$ ZINC01826749 -OEChem-08230709453D 55 58 0 1 0 0 0 0 0999 V2000 -8.4025 -2.5814 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3544 -2.9201 1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5779 -3.8688 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.1675 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -0.5179 1.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.1211 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 1.4088 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.2356 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.9070 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.0413 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.0539 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.2223 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.6552 1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.0816 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4703 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.2673 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.6999 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3318 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.5241 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9671 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.5308 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0737 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.0593 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5486 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 5.0771 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 5.5437 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 5.0545 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 3.5259 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0635 -1.8101 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9839 -3.4733 3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9183 -2.2158 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8267 -4.1116 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5134 -4.4082 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.7083 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.0755 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.9122 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.3353 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.3285 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.8958 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1907 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.4318 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0153 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.4365 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 1.4743 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.4672 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.1407 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.2162 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 5.4849 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 5.4257 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 6.6326 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.1358 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.4623 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 5.3868 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.1773 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 3.1181 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > ZINC01826749 $$$$ ZINC01835975 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -3.6486 9.4141 6.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 8.0936 6.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 8.0637 8.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 6.8620 8.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 5.6694 8.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 5.7056 6.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 6.9124 6.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 4.3999 6.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 3.2512 6.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.9853 5.8677 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 2.9149 4.6741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 4.1857 5.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 5.4974 4.2166 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 2.4642 3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 2.9277 3.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 2.4799 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 1.5711 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 1.1120 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 1.5513 2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 1.0848 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.4490 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -0.4343 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 3.2220 8.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 4.4500 8.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2606 3.1603 7.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 1.9985 8.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 9.6910 5.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 10.1805 7.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 9.3260 5.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 8.9896 8.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 6.8520 9.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 6.9320 5.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 3.6376 3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 2.8395 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 0.4060 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 1.1890 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 1.5557 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 0.9780 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 2.5312 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 1.0972 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -0.6938 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -0.9053 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.7861 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 4.4122 9.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 2.2596 7.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 3.1391 8.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5443 4.0381 7.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 2.0510 9.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 1.9805 9.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5665 1.0922 8.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC01835975 $$$$ ZINC01863738 -OEChem-08230709453D 55 58 0 1 0 0 0 0 0999 V2000 -3.7583 10.4131 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 8.9459 0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7550 8.7294 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 8.7277 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 7.4388 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 6.3706 0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 5.9878 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 4.6397 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 4.1156 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9170 4.9167 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 6.2342 1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 6.7854 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 8.1180 1.6924 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.4952 8.7461 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4281 8.6397 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 9.2499 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9556 9.1483 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 8.4450 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4686 7.8397 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6127 7.9369 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 7.4061 -0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 6.1668 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 6.5015 -2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 5.2072 -2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 4.3323 -1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 3.9977 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 5.2919 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 10.6767 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3132 11.0453 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 10.5624 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 8.7272 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 9.5441 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 4.0067 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 3.0804 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8783 4.5102 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 6.8545 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 8.2385 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3341 9.7965 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 9.8028 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6989 9.6215 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8085 8.3688 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3941 7.2905 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 7.4639 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 8.2036 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 5.6296 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 7.0387 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 7.1247 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 5.4456 -3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 4.6700 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 3.4102 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 4.8695 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 3.4604 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 3.3744 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 5.8292 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 5.0535 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > ZINC01863738 $$$$ ZINC01965574 -OEChem-08230709453D 53 57 0 0 0 0 0 0 0999 V2000 2.0079 11.8946 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 10.3904 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 9.6369 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 8.1310 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 7.7497 -0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 8.4249 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 9.9395 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 6.3606 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 5.7951 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 4.4247 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 3.6118 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 4.1770 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 5.5477 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 2.2217 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 1.4738 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 0.0530 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.8163 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -2.1454 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -2.3197 1.2976 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -0.6022 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 0.0720 2.2026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 1.3901 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 2.0702 1.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 -3.2363 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -2.6390 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -1.3457 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -0.2636 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 12.2137 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 12.4302 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 12.1117 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 10.1727 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 9.8860 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 9.9221 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 7.5913 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 7.8808 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 8.1731 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 8.0986 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 10.1934 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 10.4410 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 6.4273 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 3.9849 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.5445 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 5.9875 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 1.7833 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.9250 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -4.0236 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -3.6474 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -2.4199 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -3.3474 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4574 -1.0092 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -1.5332 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 0.0179 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 0.6088 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 27 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > ZINC01965574 $$$$ ZINC01965575 -OEChem-08230709453D 53 57 0 0 0 0 0 0 0999 V2000 2.0641 4.1965 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 5.5674 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 6.3607 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 5.7755 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 4.4051 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 3.6118 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 2.2217 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 1.5032 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 0.0818 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -0.8163 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 -2.1392 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -2.2693 1.6714 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -0.5418 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 0.1602 2.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 1.4773 2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 2.1288 1.7976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -3.2550 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -2.6945 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -1.4018 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -0.2995 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 7.7497 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 8.1595 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 9.5981 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 9.6559 -1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 9.5204 -2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 8.1704 -2.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 8.2545 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 3.5792 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 6.0224 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 6.3925 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 3.9500 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 1.7625 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 2.0353 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 -4.0398 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -3.6609 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 -2.4825 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -3.4209 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -1.0919 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -1.5776 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.0314 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 0.5753 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 7.5264 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 8.0124 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 10.1658 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 10.0192 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 10.6100 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 8.8491 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 10.3291 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 9.6001 -3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 7.9680 -3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 7.3741 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 9.2951 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 7.6697 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > ZINC01965575 $$$$ ZINC01965577 -OEChem-08230709453D 52 56 0 0 0 0 0 0 0999 V2000 2.0683 4.2073 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 5.5563 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 6.3818 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 5.8537 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 4.5056 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 3.6786 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 2.3117 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 1.6313 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 0.2263 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -0.6902 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -1.9910 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -2.0751 2.4296 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 -0.3583 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 0.3633 2.9163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 1.6636 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 2.2786 1.9695 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -3.1187 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3826 -2.6423 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -1.2749 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -0.2155 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 7.7093 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 8.4764 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 8.9627 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 9.7840 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 10.9893 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9845 10.5030 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 9.6817 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 3.5640 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 5.9682 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 6.4969 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 4.0946 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 1.8415 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 2.2376 3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -3.9708 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 -3.4070 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 -2.5549 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1914 -3.3559 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 -1.0084 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 -1.3231 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -0.0733 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 0.7252 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 7.8564 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 9.5827 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 8.1040 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 9.1640 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 10.1304 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 11.5744 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 11.6093 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 9.8830 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 11.3617 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 9.3353 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 10.3017 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > ZINC01965577 $$$$ ZINC01965594 -OEChem-08230709453D 56 60 0 1 0 0 0 0 0999 V2000 6.8383 4.9828 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 3.9291 -1.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8385 3.4999 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 2.8241 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 1.6527 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 2.1824 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 3.4915 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 3.6444 -0.9344 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.9449 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 1.3117 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -0.0907 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 -0.6921 -0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -0.0333 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 1.2676 -0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -0.8163 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 -2.2123 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -2.8481 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -4.2246 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -4.9726 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 -4.3365 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -2.9603 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -6.3674 0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -6.8695 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -8.3202 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 -8.4061 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -8.1963 2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 -6.8013 2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -6.8274 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 4.5790 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 4.5164 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7305 5.7681 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 5.4145 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 3.2176 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 2.4793 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 0.9296 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 1.1753 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -0.5714 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -0.3582 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -2.2660 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -4.7193 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -4.9182 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 -2.4656 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 -6.2784 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -6.7426 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -8.8261 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -8.7922 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -9.3905 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -7.6476 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -8.9568 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -8.2993 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 -6.5591 3.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -6.0550 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 -7.8471 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -6.1845 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 5.1859 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 5.2052 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > ZINC01965594 $$$$ ZINC02054226 -OEChem-08230709453D 51 52 0 0 0 0 0 0 0999 V2000 2.2974 -3.8837 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 -2.9268 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 -1.9827 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -3.7311 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -2.1221 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -2.7633 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 -2.0278 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 -0.6499 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 -0.0043 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -0.7448 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 1.3514 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 2.0480 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 1.4641 2.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 3.3925 1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 4.1245 2.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 5.3734 2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 6.0917 3.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 5.5738 4.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 4.3322 4.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 3.6063 3.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 3.6859 6.1639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 -2.7298 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -1.6940 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 -3.6804 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 -3.5278 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -3.3108 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 -4.4658 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -4.5563 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -1.3010 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -2.5648 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -1.4098 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -4.4037 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -4.3131 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -3.0494 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -3.8404 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 -0.0758 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -0.2447 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 3.8528 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 5.7808 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 7.0610 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 6.1395 5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 2.6371 3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -1.1255 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -2.2018 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -1.0168 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 -4.4183 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 -4.1882 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -3.1119 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -2.8506 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 -4.0355 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -4.2657 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > ZINC02054226 $$$$ ZINC02054268 -OEChem-08230709453D 51 52 0 0 0 0 0 0 0999 V2000 8.0755 5.4126 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 5.0842 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 3.5916 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0686 5.4344 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 5.8861 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 7.2677 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 8.0063 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 7.3650 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 5.9789 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 5.2402 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 5.3457 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 5.5009 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 6.1036 -2.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 4.9877 -1.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 5.0726 -2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 4.0404 -2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 4.1268 -3.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 5.2409 -4.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 6.2710 -4.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 6.1893 -3.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 5.3461 -6.1002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 9.5120 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 10.0798 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 9.9820 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 10.0029 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4969 5.1631 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9983 4.8326 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3147 6.4760 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 3.3577 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8434 3.0116 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 3.3421 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3079 6.4978 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9915 4.8544 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 5.2005 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 7.7709 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 7.9424 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 4.1609 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 4.5596 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 3.1727 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 3.3240 -4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 7.1394 -4.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 6.9932 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 9.7301 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 11.1689 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.7450 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 9.5775 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 11.0711 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 9.6323 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 9.6680 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7082 11.0919 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 9.5983 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > ZINC02054268 $$$$ ZINC02073055 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 -5.6350 3.2702 -2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 3.5115 -0.7537 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0100 4.0558 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 2.1679 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6731 2.4092 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 3.2301 2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4252 4.5737 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 4.3324 -0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8687 5.2896 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 3.6008 -0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 4.2706 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 5.4817 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 3.5319 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 2.1461 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4785 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 2.1368 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 3.4706 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 4.2200 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 5.6194 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 6.2475 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 5.5151 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 4.1545 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0040 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -0.7197 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -2.0992 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -2.7727 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.0665 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.6870 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -4.5085 0.0762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 2.7258 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3982 2.6854 -2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 4.2274 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 1.6235 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0056 1.5831 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 1.4520 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6174 2.9535 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 2.6857 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9087 3.4020 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 5.1585 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3695 5.1180 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 2.6342 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 1.5844 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 6.1980 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 7.3267 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 6.0355 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 3.6015 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -0.1953 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -2.6546 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -2.5965 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.1371 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC02073055 $$$$ ZINC02081253 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 1.6867 -8.3054 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -6.8469 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -5.9874 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -4.6493 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -4.1817 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -2.8214 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -1.9367 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 -2.3991 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -3.7637 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -1.4897 0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -0.1636 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 0.3559 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -0.4437 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0036 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 -0.7923 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.2500 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 0.0290 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 0.5826 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 0.8516 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 0.5730 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 0.0247 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 1.7832 -0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 2.0393 -0.0285 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -0.2723 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.7947 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -8.9610 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -8.4720 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -8.5222 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 -6.6803 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -6.6301 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 -4.8810 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -2.4529 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -4.1352 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -1.7322 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -0.1847 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 0.8028 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8349 1.2814 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 0.7861 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.1917 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 0.7110 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -0.6468 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -0.9586 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 0.8676 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 0.4188 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 1.7803 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 23 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC02081253 $$$$ ZINC02084882 -OEChem-08230709453D 53 56 0 0 0 0 0 0 0999 V2000 -0.4000 -8.3553 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -6.9049 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -6.3693 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -5.0012 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -4.2207 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -5.4480 0.0329 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -2.7498 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -2.1660 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -0.7852 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0041 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.3945 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 2.0845 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 1.4137 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 0.0536 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -0.6922 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -2.0264 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -0.1265 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 1.0825 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -0.8670 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -0.2146 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 0.0047 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 1.0176 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 2.1872 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2337 2.1834 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8375 1.0805 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2596 -0.2790 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0143 -1.1022 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -8.4262 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -8.8487 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -8.8402 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -7.0098 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -4.5504 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -2.7881 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 1.9249 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 3.1644 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 1.9819 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 -0.4511 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -1.8318 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 0.7468 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 -0.9409 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 0.3852 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7089 1.3879 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5034 0.5354 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 2.0854 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3553 3.1249 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1983 3.1494 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2446 1.9999 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7573 1.0940 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.2498 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8561 -0.8088 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8516 -0.1314 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 -1.4899 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 -1.9330 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > ZINC02084882 $$$$ ZINC02088980 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -2.7268 8.1945 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 7.4775 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 6.1024 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 5.4361 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 6.1634 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 7.5386 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 3.9586 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 3.3148 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 1.9332 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 1.2189 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 -0.1743 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -0.8006 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0211 -0.0690 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 1.2870 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 1.9679 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 3.2965 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 -2.6840 -0.4581 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2112 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 1.9009 -0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 1.1857 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 0.8281 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 0.0812 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 0.9727 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 1.3304 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 2.0773 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 9.2705 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 7.9948 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 5.5437 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 5.6520 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 8.1035 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 3.8898 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -0.7506 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -0.5869 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 1.8386 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 2.8708 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 0.2732 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 1.7406 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 0.1929 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -0.8313 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -0.1736 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 0.4406 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 1.8852 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 0.4179 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 1.9655 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 2.3321 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 2.9898 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC02088980 $$$$ ZINC02104960 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 1.9231 -3.1234 10.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -2.1332 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -1.1985 8.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -0.0078 9.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 0.8546 8.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 0.5655 7.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -0.6532 6.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -1.5193 7.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.6643 4.9373 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 0.8952 4.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 1.3425 6.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 2.8655 6.5143 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 1.5401 3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 2.6163 3.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 0.9401 2.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 1.5836 1.2566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6129 2.6633 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 1.5988 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 0.8633 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 0.9345 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 1.2581 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 1.2985 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 1.0222 2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 0.7020 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1952 0.6584 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 -3.7994 11.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -2.5773 10.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -3.6989 9.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -2.6793 9.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -1.5577 10.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 0.2378 10.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 1.7711 8.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -2.4418 7.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 0.0821 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 1.4668 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 2.6700 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 1.4030 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 1.3214 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 -0.1810 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 1.5483 3.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 1.0558 3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 0.4863 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 0.4072 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC02104960 $$$$ ZINC02104962 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 -3.9339 6.1115 8.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 5.4760 7.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 5.3399 6.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 6.3668 5.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 6.2734 4.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 5.1144 3.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 4.0853 4.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 4.1944 6.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 2.8295 3.9906 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 3.6715 2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 4.8521 2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 6.0326 1.3632 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 3.2033 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 3.9104 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.9903 1.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.5231 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5508 1.8803 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -0.4688 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -0.1310 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 1.3132 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 2.0717 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 3.3964 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 3.9592 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 3.1991 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 1.8822 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 5.4803 8.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 7.0969 8.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 6.2100 9.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 6.1072 7.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 4.4906 8.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 7.2611 5.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0832 7.0913 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 3.3889 6.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 1.4266 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -0.3712 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 -0.3841 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -1.5454 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 0.0457 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -0.7672 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -0.3126 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 3.9910 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 4.9900 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 3.6344 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 1.2889 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC02104962 $$$$ ZINC02105624 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 1.2723 3.5596 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 2.0673 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 1.4122 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 0.0061 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -0.7255 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -2.0748 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -2.7378 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -2.0584 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.6638 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 0.0244 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 1.3303 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 2.0381 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 1.5058 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 2.1705 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 3.3583 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.8896 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 3.2349 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 5.3806 1.4900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 2.1543 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 2.6020 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 2.3340 -1.5911 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 3.0691 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 2.1143 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 2.8820 -1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 3.4813 -3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 4.4360 -3.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 3.6684 -3.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 4.0565 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 3.8150 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 3.8868 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 -0.2228 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -2.6374 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -3.8076 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -2.5871 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 0.5763 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 1.7605 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 3.8727 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 3.6496 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 1.9767 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 3.8691 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 1.3142 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 1.6874 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 3.6821 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3674 2.2018 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5041 4.0282 -3.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 2.6812 -3.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 5.2361 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 4.8630 -4.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 4.3485 -3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 2.8683 -3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC02105624 $$$$ ZINC02135312 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 -8.4481 7.3251 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7024 5.8191 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4548 5.3530 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5410 5.5172 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3857 5.0920 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2016 5.8079 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 5.1491 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 3.7559 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 3.0392 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3660 3.7110 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9902 2.7425 -0.2256 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 3.0436 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 1.8308 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 3.7386 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 3.0631 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 1.8175 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 1.1380 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 1.6769 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 2.9416 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 3.6459 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 4.9088 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 5.4406 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 4.7490 -1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 3.5223 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8507 7.5401 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4005 7.8509 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9121 7.6571 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5576 4.2681 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4436 5.8113 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8993 5.6476 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0502 5.9344 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5291 5.9639 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6412 4.4382 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2238 6.8853 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 5.7096 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 1.9617 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 4.7084 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 1.3660 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 0.1653 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 1.1323 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 5.4559 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 6.4124 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 5.1929 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 2.9975 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC02135312 $$$$ ZINC02138057 -OEChem-08230709453D 53 57 0 0 0 0 0 0 0999 V2000 -13.7114 -4.1317 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5361 -3.1684 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3818 -3.6992 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2449 -2.9621 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2445 -1.7603 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1053 -0.9776 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9166 -1.3850 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8871 -2.6584 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0705 -3.4309 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0505 -4.6522 2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8979 -5.0726 2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7361 -4.3083 2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7208 -3.1178 2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7076 -0.5516 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7209 0.5708 -0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 2.8120 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 1.3579 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 2.3544 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 1.0125 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 1.7468 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 1.1890 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9096 -0.2681 1.8955 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 -0.1568 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 -0.8956 1.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 1.6224 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 1.1085 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 1.6032 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 3.1139 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 3.7421 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 3.0573 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4586 -5.0980 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9211 -4.2564 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5918 -3.7268 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7889 -2.2021 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3264 -3.0437 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1548 -1.4208 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1405 -0.0414 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9444 -5.2551 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8847 -6.0126 3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 -4.6634 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8132 -2.5344 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 1.1887 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 2.7101 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 0.0187 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 1.4948 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 1.2434 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 1.2715 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 3.3985 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 3.5139 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 3.6790 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 4.7920 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 3.7326 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 2.8452 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 24 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC02138057 $$$$ ZINC02141201 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 7.0158 5.2641 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 6.2400 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 5.9476 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 6.8511 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 6.5551 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 5.3525 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 4.4509 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 4.7460 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 5.0518 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 3.7391 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 3.2396 -0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 1.9392 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.1075 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 2.2744 -0.4278 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 1.3980 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 0.0354 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9354 -0.4634 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 0.3877 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8022 1.7416 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 2.2508 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4133 -0.1623 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 -1.1969 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9872 -1.7553 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2663 -2.4187 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1169 -1.3840 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6924 -0.8257 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 4.3289 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0455 5.6215 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 5.0977 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 7.7861 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 7.2584 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 3.5172 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 4.0429 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 5.7621 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 0.0398 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 -0.6293 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -1.5196 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 2.4015 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 3.3081 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1229 0.6497 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 -2.0088 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3639 -0.7243 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6967 -0.9433 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0936 -2.4924 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2811 -2.8164 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5568 -3.2306 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8264 -0.5721 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3157 -1.8566 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5860 -0.0886 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 -1.6376 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC02141201 $$$$ ZINC02172796 -OEChem-08230709453D 43 44 0 0 0 0 0 0 0999 V2000 8.1375 7.5982 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3533 7.9865 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1267 9.4996 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1467 7.5797 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 7.2793 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 5.8973 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 5.2462 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 5.9797 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 7.3667 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 8.0132 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 8.3710 0.0028 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 5.3412 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 5.2427 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 5.6311 -2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 4.7135 -1.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 4.4948 -2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 4.2909 -3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 4.0750 -4.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 4.0618 -4.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 4.2660 -3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 4.4818 -2.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 3.7869 -6.4975 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 3.8578 -6.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 7.8880 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1001 8.1097 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2990 6.5202 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 9.7762 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0892 10.0111 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5615 9.7893 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3081 6.5018 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1092 8.0913 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 7.8564 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 5.3263 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 4.1668 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 9.0925 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 4.4840 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 4.2968 -3.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 3.9161 -5.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 4.2561 -3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1008 4.6408 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 3.0833 -5.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 4.8358 -5.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 3.6967 -7.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > ZINC02172796 $$$$ ZINC02173557 -OEChem-08230709453D 54 56 0 1 0 0 0 0 0999 V2000 -3.6917 6.5785 4.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 6.0652 4.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 4.6101 4.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 6.9214 4.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 6.1494 2.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 6.6392 2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 6.7212 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 6.3090 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 5.8086 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 5.7364 2.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0458 5.8336 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 6.3102 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 6.3987 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 6.5399 -1.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 6.7611 -3.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 6.5635 -3.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 5.9360 -4.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 8.2415 -3.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 5.8175 0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 5.9685 4.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 6.5177 6.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 7.6152 4.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 4.2444 4.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 4.5492 5.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 4.0001 4.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 7.9581 4.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 6.8606 6.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 6.5557 4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 6.9563 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 7.1028 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 5.3555 2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 5.7946 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 5.5088 -3.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 6.8896 -4.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 7.1513 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 6.0767 -4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 6.2621 -5.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 4.8813 -4.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 8.8294 -2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 8.5677 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 8.3823 -3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 3.7181 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 5.5383 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > ZINC02173557 $$$$ ZINC02192780 -OEChem-08230709453D 52 55 0 1 0 0 0 0 0999 V2000 5.5242 -0.9931 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -0.3594 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 0.3398 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 0.9234 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 0.8107 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 0.1040 2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -0.4803 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -1.2509 2.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 1.4437 2.7527 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 1.0339 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 0.2188 3.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -0.3111 3.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 0.7199 2.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 1.0774 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 0.9905 0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 1.5434 1.2617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7656 2.5433 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0273 -0.0033 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 1.6238 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 1.5838 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 2.9294 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 3.3856 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 2.4978 -3.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 1.1547 -3.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 0.6961 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -0.9925 -1.6152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 3.7969 -0.7594 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -0.5747 4.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0064 -1.6159 2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -2.0096 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 -0.4099 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 -1.0182 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 0.4297 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 0.0070 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -2.2973 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3204 -1.1779 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -0.8347 3.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 2.1562 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -0.0900 4.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 1.5281 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 0.2913 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 2.4572 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 4.4351 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 2.8540 -4.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 0.4619 -3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 -0.9593 4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -1.3074 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 0.3548 5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -1.4280 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 -2.3485 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -2.0006 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC02192780 $$$$ ZINC02192781 -OEChem-08230709453D 52 55 0 1 0 0 0 0 0999 V2000 -5.5126 -0.1221 -4.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4913 0.1231 -3.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 0.9240 -2.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 1.1486 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 0.5792 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 -0.2250 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4558 -0.4525 -2.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5174 -1.3308 -3.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 0.8512 0.7154 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 0.4098 1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5123 -0.6765 2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 -1.2660 3.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 -0.9080 2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 0.5870 2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 1.2746 2.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 1.2012 1.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2568 2.1348 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 1.2528 0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3373 0.2381 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 1.9112 -0.8716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 2.0231 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 3.3994 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 4.1052 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 3.4366 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 2.0634 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 1.3563 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -0.3686 -0.3338 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 4.0525 0.3188 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 -2.7877 3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 -0.7098 4.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 0.6440 -5.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 -0.0836 -5.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 -1.1041 -5.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 1.3720 -3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2060 -0.6749 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3757 -0.7208 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1160 -1.8241 -4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 -2.0826 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1671 1.3402 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 -1.1831 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -1.3988 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -1.1852 3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 2.8636 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 5.1784 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 3.9875 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 1.5420 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -3.2172 3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6234 -3.0435 3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -3.1865 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 0.3741 4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 -0.9638 4.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -1.1432 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC02192781 $$$$ ZINC02213678 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 -5.4659 -3.7437 -6.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 -4.3455 -7.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 -4.0916 -7.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 -3.2304 -6.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 -2.6180 -5.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7596 -2.8887 -5.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -1.7036 -4.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -1.4579 -4.9782 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -0.6117 -4.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 0.0600 -3.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.8424 -2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 0.9748 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -0.1020 -4.2907 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 1.8008 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 3.1079 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 4.0994 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 4.5752 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 3.4377 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 3.6289 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 2.4928 2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 1.5793 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -2.9800 -6.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -3.9493 -5.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4081 -5.0173 -7.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -4.5653 -8.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 -2.4254 -4.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -1.2343 -3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 1.2438 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 2.0239 -3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 3.5309 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 2.9099 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 3.6111 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 4.9548 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 4.8736 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 5.4259 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 2.4844 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 3.4443 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 4.5831 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 3.6204 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 1.9166 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 2.9099 2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 2.1345 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 0.7252 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 1.4324 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 2.6572 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -3.5869 -6.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > ZINC02213678 $$$$ ZINC02218971 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -8.0855 5.3644 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7526 3.9013 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7748 2.9631 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4913 1.6212 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1679 1.1996 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 2.1540 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 3.5081 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 1.4006 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 0.0927 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 -0.0381 -0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3012 -1.3091 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4948 -1.8672 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5466 -2.7140 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 -3.2221 3.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8503 -2.8917 3.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8011 -2.0490 3.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6233 -1.5368 2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 -1.0464 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 1.9641 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 3.0455 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 3.2742 -0.3524 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 1.9108 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 1.4212 0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 1.4841 1.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 2.1808 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1259 5.6285 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3185 5.9604 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0531 5.5625 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8023 3.2885 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2933 0.8986 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 4.2433 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2735 -1.1442 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7275 -2.0160 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 -2.9757 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 -3.8808 3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9894 -3.2922 4.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6830 -1.7912 3.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3663 -0.8787 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -1.4102 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -1.8541 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -0.6990 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 3.6102 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 0.7215 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 2.1354 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 3.2224 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 1.7029 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC02218971 $$$$ ZINC02220333 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 -2.7941 -3.2245 -6.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -4.0854 -7.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 -4.3456 -7.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4685 -3.7432 -6.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 -2.8851 -5.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4144 -2.6197 -5.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 -1.7047 -4.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -1.4586 -4.9775 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -0.6121 -4.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 0.0592 -3.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 0.8420 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 0.9744 -2.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -0.1017 -4.2913 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 1.8003 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 3.1080 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 4.0990 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 4.5756 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 3.4389 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 3.6302 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 2.4946 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 1.5793 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5475 -5.1905 -8.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -3.0193 -6.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 -4.5560 -8.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5083 -3.9484 -5.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 -2.4173 -4.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -1.2356 -3.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 1.2437 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 2.0227 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 3.5308 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 2.9107 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 3.6102 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 4.9542 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 4.8742 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 5.4264 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3351 2.4851 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 3.4464 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 4.5846 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 3.6211 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 1.9184 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 2.9124 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 2.1348 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.7253 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 1.4326 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 2.6571 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9871 -4.7554 -8.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > ZINC02220333 $$$$ ZINC02221936 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 -7.3453 7.4170 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9588 7.6671 -0.5072 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4396 8.4216 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1052 8.1597 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 8.4099 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 7.1082 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7683 6.6156 0.0747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2492 7.3701 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 6.3655 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 5.3693 0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 5.4106 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 4.4127 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 4.6397 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 5.9269 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 6.8280 0.0436 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 3.5060 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 3.5894 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 2.3312 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 1.3857 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 2.0729 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3623 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -0.6929 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -0.0053 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -2.0522 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -2.7029 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 2.0339 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9181 8.3443 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2410 7.0660 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8645 6.6624 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6243 7.4052 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 9.0870 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 8.7608 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 9.1644 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 6.3537 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 7.2864 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 6.0145 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 5.6109 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 4.5152 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 6.2982 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 4.5092 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 1.8906 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -0.5532 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -0.5461 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -2.4159 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -2.4057 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -3.7832 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 1.9659 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 2.8289 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 1.0859 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC02221936 $$$$ ZINC02226225 -OEChem-08230709453D 53 55 0 0 0 0 0 0 0999 V2000 3.6282 3.3698 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 4.3461 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 5.2336 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 5.2201 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 3.5728 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 2.1942 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4797 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 2.1614 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 3.5401 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2494 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 5.6076 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 4.2779 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 3.2698 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 5.1501 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 5.1628 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -0.8708 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -2.1207 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 -1.9471 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -0.7759 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -3.4089 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -3.4272 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 -4.6325 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -5.8215 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 -5.8104 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 -4.6118 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 2.7471 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 3.9291 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 2.7375 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 5.9292 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 5.7929 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 4.6110 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 4.5879 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 5.7795 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 5.9157 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 1.6685 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 1.6102 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 6.0057 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 2.6394 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 3.8035 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 2.6484 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 5.8683 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 5.6838 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 4.5197 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 4.5414 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 5.6965 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 5.8810 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 -0.6043 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -2.4997 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 -4.6480 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -6.7625 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -6.7420 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -4.6045 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > ZINC02226225 $$$$ ZINC02268737 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 4.7249 1.2793 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -0.1125 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -0.7929 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.0817 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 1.3349 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 2.0019 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 2.0329 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3274 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -0.7028 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 -0.7321 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 -0.0252 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 -0.7075 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -2.0918 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -2.7987 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 -2.1261 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 -3.0204 0.0366 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 3.4112 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 4.1138 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 4.2554 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 4.9891 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 6.3778 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 6.2363 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 5.5025 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 1.7941 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 -0.6617 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -1.8728 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 3.0814 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 1.0548 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 -0.1608 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -3.8786 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -2.6785 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 3.9157 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 3.5464 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 4.8228 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 3.2661 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 4.4217 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 5.0900 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 6.9006 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 6.9452 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 5.6689 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 7.2256 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 5.4016 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 6.0699 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC02268737 $$$$ ZINC02275664 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 2.6809 7.8890 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 7.7177 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 8.6196 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 8.1036 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 6.2584 0.3988 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8107 6.1351 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 5.8630 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 4.4977 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 3.5023 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 3.9315 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 2.4555 -0.0242 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 1.2619 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.0540 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3415 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 1.9452 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -0.6964 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -0.0648 -0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -2.4581 -0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -0.7399 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -0.9846 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -0.0643 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9318 -0.2864 -3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 -1.4338 -4.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.3566 -3.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -2.1320 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 5.3505 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 7.6141 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 8.9286 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 7.2465 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 8.4975 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 9.6592 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 8.3446 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 7.4611 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 9.1432 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 7.9815 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 6.6093 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 5.8116 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 4.1588 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 4.5771 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -2.7253 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -1.6947 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -0.1556 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 0.8300 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 0.4343 -3.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -1.6095 -5.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -3.2532 -3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 -2.8531 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 5.4611 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 5.6213 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC02275664 $$$$ ZINC02275665 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1927 -0.1376 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -2.0287 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -2.5320 -2.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -1.8472 -2.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 -0.7091 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -0.2759 -3.0180 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 -1.6178 -4.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -2.3648 -3.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -3.5465 -4.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -4.2558 -4.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 -3.8265 -5.6118 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 -3.0474 -5.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -1.9482 -5.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6632 -3.5194 -6.9013 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 -5.0223 -6.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -4.6664 -7.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -4.7575 -7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -4.4264 -9.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -4.0142 -10.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -3.9281 -10.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 -4.2542 -8.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 0.0254 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -1.6235 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -2.3817 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -2.4115 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -2.2930 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -3.6111 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5922 -2.4765 -6.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 -5.4107 -6.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -5.7809 -5.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -5.0838 -6.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -4.4940 -9.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -3.7598 -11.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 -3.6064 -10.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -4.1872 -8.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 1.0927 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -0.1471 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC02275665 $$$$ ZINC02290629 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -4.0712 -0.5670 -5.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 0.0346 -5.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 0.3989 -3.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 0.9588 -3.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 1.1488 -4.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 0.7703 -6.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 0.2158 -6.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 0.9471 -7.3097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 2.0692 -7.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 2.2021 -6.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 1.7917 -4.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 1.9333 -3.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 1.5569 -2.4007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 1.8440 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 0.9107 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 1.2074 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 2.4254 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 3.3604 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 3.0771 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 3.9932 -1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 2.7387 2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 2.6937 -3.7295 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 2.8989 -5.8094 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 3.3603 -7.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 1.8062 -8.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 -1.6510 -5.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 -0.1746 -4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -0.3104 -6.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 0.2463 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 1.2444 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 -0.0726 -7.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 0.3357 -8.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -0.0413 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.4858 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 4.3109 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 3.9107 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 3.2186 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 3.4090 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 1.8150 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 4.1939 -7.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 3.2629 -8.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 3.5440 -6.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 0.8839 -8.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 1.7107 -9.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 2.6364 -8.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC02290629 $$$$ ZINC02292141 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 -7.1493 -4.3260 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3743 -2.9316 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.1675 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -0.5179 1.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.1211 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 1.4088 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.2356 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.9070 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.0413 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.0539 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.2223 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.6552 1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.0816 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4703 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.2673 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.6999 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3318 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.5241 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9671 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.5308 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0737 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.0593 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5486 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 5.0771 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 5.5437 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 5.0545 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 3.5259 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7662 -4.2340 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0935 -4.8703 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4281 -4.8668 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 -2.3907 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 -3.0235 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.7083 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.0755 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.9122 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.3353 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.3285 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.8958 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1907 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.4318 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0153 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.4365 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 1.4743 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.4672 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.1407 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.2162 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 5.4849 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 5.4257 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 6.6326 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.1358 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.4623 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 5.3868 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.1773 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 3.1181 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02292141 $$$$ ZINC02292141 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 -7.1493 -4.3260 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3743 -2.9316 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.1675 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -0.5179 1.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.1211 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 1.4088 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.2356 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.9070 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.0413 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.0539 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.2223 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.6552 1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.0816 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4703 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.2673 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.6999 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3318 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.5241 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9671 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.5308 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0737 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.0593 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5486 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 5.0771 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 5.5437 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 5.0545 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 3.5259 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7662 -4.2340 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0935 -4.8703 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4281 -4.8668 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 -2.3907 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 -3.0235 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.7083 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.0755 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.9122 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.3353 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.3285 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.8958 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1907 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.4318 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0153 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.4365 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 1.4743 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.4672 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.1407 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.2162 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 5.4849 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 5.4257 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 6.6326 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.1358 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.4623 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 5.3868 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.1773 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 3.1181 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02292141 $$$$ ZINC02292142 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 -9.0719 -4.4226 4.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3785 -3.0315 3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4222 -4.9572 3.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5730 -4.3252 5.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0023 -4.9763 4.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0282 -2.4968 4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8774 -3.1288 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -2.7887 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -2.1568 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02292142 $$$$ ZINC02292142 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 -9.0719 -4.4226 4.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3785 -3.0315 3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4222 -4.9572 3.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5730 -4.3252 5.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0023 -4.9763 4.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0282 -2.4968 4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8774 -3.1288 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -2.7887 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -2.1568 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02292142 $$$$ ZINC02292584 -OEChem-08230709453D 51 54 0 1 0 0 0 0 0999 V2000 -7.3743 -2.9316 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.1675 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -0.5179 1.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.1211 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 1.4088 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.2356 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.9070 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.0413 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.0539 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.2223 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.6552 1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.0816 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4703 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.2673 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.6999 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3318 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.5241 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9671 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.5308 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0737 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.0593 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5486 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 5.0771 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 5.5437 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 5.0545 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 3.5259 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 -2.3907 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 -3.0235 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 -3.9249 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.7083 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.0755 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.9122 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.3353 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.3285 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.8958 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1907 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.4318 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0153 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.4365 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 1.4743 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.4672 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.1407 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.2162 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 5.4849 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 5.4257 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 6.6326 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.1358 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.4623 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 5.3868 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.1773 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 3.1181 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02292584 $$$$ ZINC02292584 -OEChem-08230709453D 51 54 0 1 0 0 0 0 0999 V2000 -7.3743 -2.9316 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.1675 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -0.5179 1.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.1211 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 1.4088 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.2356 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.9070 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.0413 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.0539 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.2223 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.6552 1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.0816 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4703 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.2673 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.6999 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3318 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.5241 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9671 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.5308 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0737 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.0593 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5486 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 5.0771 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 5.5437 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 5.0545 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 3.5259 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 -2.3907 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 -3.0235 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 -3.9249 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.7083 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.0755 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.9122 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.3353 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.3285 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.8958 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1907 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.4318 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0153 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.4365 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 1.4743 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.4672 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.1407 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.2162 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 5.4849 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 5.4257 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 6.6326 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.1358 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.4623 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 5.3868 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.1773 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 3.1181 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02292584 $$$$ ZINC02292585 -OEChem-08230709453D 51 54 0 1 0 0 0 0 0999 V2000 -9.3785 -3.0315 3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1601 -4.0224 4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0282 -2.4968 4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8774 -3.1288 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -2.7887 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -2.1568 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02292585 $$$$ ZINC02292585 -OEChem-08230709453D 51 54 0 1 0 0 0 0 0999 V2000 -9.3785 -3.0315 3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1601 -4.0224 4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0282 -2.4968 4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8774 -3.1288 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -2.7887 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -2.1568 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02292585 $$$$ ZINC02297455 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 0.6129 -0.4879 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.0165 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.5081 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 1.8264 -0.0160 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 2.1499 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 3.4401 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.8675 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 3.7097 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 4.8623 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 2.6394 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 1.3445 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.1383 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 0.2107 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.0767 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 -2.1139 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 -1.8746 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -0.6004 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 0.4426 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 1.8203 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 2.8858 -0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3071 2.8554 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 4.2613 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 4.4841 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 5.8598 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 5.9290 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 5.7062 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 4.3306 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.1142 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.1309 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -1.5779 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.3405 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -0.1488 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -1.5980 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -0.1511 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -1.2637 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -3.1131 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -2.6872 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1029 -0.4219 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.9578 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 1.9239 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 1.8735 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 3.6169 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 3.0543 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 5.0334 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 3.7121 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 4.4348 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5005 6.6318 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0522 6.0184 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6484 6.9090 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 5.1569 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 6.4783 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 5.7556 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 4.1719 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 3.5585 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02297455 $$$$ ZINC02297455 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 0.6129 -0.4879 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.0165 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.5081 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 1.8264 -0.0160 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 2.1499 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 3.4401 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.8675 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 3.7097 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 4.8623 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 2.6394 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 1.3445 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.1383 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 0.2107 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.0767 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 -2.1139 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 -1.8746 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -0.6004 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 0.4426 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 1.8203 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 2.8858 -0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3071 2.8554 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 4.2613 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 4.4841 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 5.8598 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 5.9290 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 5.7062 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 4.3306 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.1142 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.1309 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -1.5779 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.3405 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -0.1488 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -1.5980 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -0.1511 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -1.2637 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -3.1131 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -2.6872 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1029 -0.4219 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.9578 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 1.9239 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 1.8735 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 3.6169 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 3.0543 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 5.0334 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 3.7121 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 4.4348 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5005 6.6318 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0522 6.0184 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6484 6.9090 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 5.1569 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 6.4783 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 5.7556 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 4.1719 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 3.5585 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02297455 $$$$ ZINC02297456 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 -7.4862 -2.1212 5.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3624 -3.0748 3.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 -1.6201 5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2679 -3.1122 5.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5673 -1.5364 4.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3532 -2.7552 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7801 -3.1696 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1441 -4.0659 4.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0819 -2.5738 4.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02297456 $$$$ ZINC02297456 -OEChem-08230709453D 54 57 0 1 0 0 0 0 0999 V2000 -7.4862 -2.1212 5.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3624 -3.0748 3.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 -1.6201 5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2679 -3.1122 5.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5673 -1.5364 4.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3532 -2.7552 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7801 -3.1696 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1441 -4.0659 4.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0819 -2.5738 4.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02297456 $$$$ ZINC02314901 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -8.2432 0.7358 -2.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 1.6846 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1746 0.9541 -1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 1.6542 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 3.0170 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 3.7357 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 3.0796 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 1.7148 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 1.0002 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 1.0814 1.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 1.5800 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 3.0925 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 3.8450 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 5.2678 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 5.9849 0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 7.3443 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 7.9624 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 9.3370 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 10.1055 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 9.5017 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 8.1280 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 11.6076 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 5.9296 1.4620 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 4.0825 1.9160 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 1.0803 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 1.0783 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9784 1.2930 -3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8093 -0.0486 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7289 0.2870 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5723 2.4690 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6527 2.1334 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 3.5166 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 4.7968 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2351 -0.0594 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 0.3253 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 7.3643 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 9.8156 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 10.1082 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 7.6584 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 12.0130 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 11.8871 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 12.0092 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.0096 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 1.4558 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 1.4388 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 1.4538 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 1.4354 3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.0116 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC02314901 $$$$ ZINC02324530 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -1.2765 -0.7741 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.0087 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.3785 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 2.0893 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.4166 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 0.0122 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -0.6924 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -0.3731 0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 0.7283 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 1.8514 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 3.2495 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 4.1971 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 5.6334 0.3629 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 4.8332 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 3.5919 -0.7616 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 5.3713 -1.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1713 6.7914 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 0.6965 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -1.7600 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 -2.2821 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -2.9102 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -3.3848 -3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -3.2406 -3.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -2.6172 -3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -2.1379 -1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -0.9929 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -1.7076 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -0.1755 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 1.8998 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 3.1684 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -1.7718 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 4.1042 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3687 4.8077 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 7.3957 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4086 7.0059 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0320 7.0293 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4896 0.6544 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 1.5954 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -0.1832 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -1.8020 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -2.3723 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -3.0268 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -3.8722 -3.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -3.6154 -4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0134 -2.5049 -3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 -1.6512 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC02324530 $$$$ ZINC02331185 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 -1.5134 7.4458 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 6.8084 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 6.5182 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 7.7684 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 5.5207 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 5.5563 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 4.3700 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 3.1895 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 3.2098 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 4.3683 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 1.8749 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 1.8527 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 1.3974 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 1.8971 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 1.4527 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 0.5049 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 0.0013 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 0.4424 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8293 -0.0546 0.0304 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 4.3720 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 5.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 6.1440 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 6.7787 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8405 5.8236 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 5.4385 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 6.7619 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 8.3772 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 7.6525 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 6.0641 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 7.4496 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 5.8343 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 7.9751 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 8.6997 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 7.3142 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 6.5015 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 2.6335 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 1.8422 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 -0.7384 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 0.0486 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 3.5327 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 6.3842 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 5.3111 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 6.8913 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 7.7841 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 6.7937 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 6.3375 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 4.9388 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 6.0828 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 4.3953 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02331185 $$$$ ZINC02336892 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -2.6239 1.4697 -6.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 2.2795 -4.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 3.3641 -4.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 4.1309 -3.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 3.2005 -2.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 2.1776 -2.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 1.3524 -3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 3.8856 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 3.8347 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 4.5676 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 4.5677 2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 5.2645 3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 5.9795 3.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 6.0034 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 5.2971 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 5.3068 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 4.1184 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 4.6308 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 4.6677 -2.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 5.2550 4.9861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 3.0642 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 1.6722 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 0.9593 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 1.6221 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 3.0023 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 3.7267 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 1.0030 -5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 0.6979 -6.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 2.1314 -6.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 2.7448 -5.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 4.0524 -5.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 2.9010 -4.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 4.6052 -3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 4.8946 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 1.5226 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 2.6610 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 0.6035 -4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 0.8577 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 4.0162 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 6.5259 4.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 6.5670 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 1.1539 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -0.1181 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 1.0597 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 3.5136 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 4.8039 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC02336892 $$$$ ZINC02336892 -OEChem-08230709453D 46 49 0 0 0 0 0 0 0999 V2000 -2.6239 1.4697 -6.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 2.2795 -4.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 3.3641 -4.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 4.1309 -3.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 3.2005 -2.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 2.1776 -2.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 1.3524 -3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 3.8856 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 3.8347 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 4.5676 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 4.5677 2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 5.2645 3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 5.9795 3.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 6.0034 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 5.2971 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 5.3068 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 4.1184 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 4.6308 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 4.6677 -2.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 5.2550 4.9861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 3.0642 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 1.6722 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 0.9593 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 1.6221 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 3.0023 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 3.7267 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 1.0030 -5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 0.6979 -6.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 2.1314 -6.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 2.7448 -5.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 4.0524 -5.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 2.9010 -4.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 4.6052 -3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 4.8946 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 1.5226 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8965 2.6610 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 0.6035 -4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 0.8577 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 4.0162 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1731 6.5259 4.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 6.5670 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 1.1539 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -0.1181 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 1.0597 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 3.5136 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 4.8039 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC02336892 $$$$ ZINC02350629 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 2.5697 5.0520 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 5.2311 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 5.9745 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 5.3625 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 6.0534 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 5.4686 0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 6.2272 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 6.6179 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 7.3871 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 7.7657 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 7.3753 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4886 6.6101 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9048 8.5429 1.7997 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9167 8.8463 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0603 9.0525 3.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 7.8143 0.1375 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 7.7021 -0.3011 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 3.8502 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 3.1478 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 1.7599 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 1.0927 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 1.7960 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 3.1822 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 3.9147 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 1.0535 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 -0.3715 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 6.0246 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 6.0299 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 4.5167 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 4.4818 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 6.3208 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 7.6925 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2895 7.6713 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 6.3068 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6825 8.0707 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3743 9.8108 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 8.8831 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2661 8.6521 3.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0025 10.1409 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0281 8.7436 3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 3.6733 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 0.0128 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.2676 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 3.5566 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -0.8107 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -0.6954 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -0.6953 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 6.1457 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 5.4881 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 7.0054 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC02350629 $$$$ ZINC02359747 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 4.9755 3.5844 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 3.9978 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 3.4974 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7455 3.8614 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 4.0162 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 2.0325 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.3491 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 2.0322 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3117 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -0.6808 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -0.0208 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -0.9790 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 -2.1760 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 -2.0502 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -3.1588 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -3.1765 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -4.2095 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -5.2320 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -5.2220 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -4.1918 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -6.5318 -0.0085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 2.0436 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 2.6252 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 1.0713 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 3.1774 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 3.9408 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 4.0199 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 2.4978 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 3.5622 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 5.0844 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 3.6522 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 3.6597 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 5.1061 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 1.5435 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 3.1121 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -3.1073 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -2.3815 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 -4.2225 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -6.0223 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 -4.1853 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 1.8175 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 3.1546 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 3.3179 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 0.6570 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 1.6007 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 0.2636 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 3.8701 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 3.7068 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 2.7630 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC02359747 $$$$ ZINC02359749 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 -4.4245 -0.6375 -2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 -0.9736 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 -1.5685 0.0255 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0645 -2.4249 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 -2.0193 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -0.5556 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 -0.9413 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -2.2776 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -2.6355 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -1.7084 -0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 -0.4089 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3947 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 1.8433 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 0.7531 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8168 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 0.0714 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 0.1316 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 0.9370 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.6827 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 1.6268 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0732 1.0125 -0.0697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 -4.0914 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -4.6730 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -4.2265 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -4.8529 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 -1.5452 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -0.2136 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 0.0859 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 -1.6969 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 -0.0659 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -2.4432 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -1.1630 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 -2.7730 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 0.3867 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -3.0376 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 2.8837 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -0.5540 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2674 -0.4477 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 2.3096 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 2.2095 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -4.1305 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -5.7260 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 -4.5768 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -3.8122 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -5.2795 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -3.6840 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -4.7567 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -5.9060 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -4.4386 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC02359749 $$$$ ZINC02417168 -OEChem-08230709453D 55 58 0 1 0 0 0 0 0999 V2000 6.0172 -1.0471 3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 -0.9653 3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -0.3563 4.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 -0.1227 1.8319 N 0 0 1 0 0 0 0 0 0 0 0 0 5.1773 1.0176 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 1.3910 3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 2.5118 3.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7545 3.2922 2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 2.9342 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 1.8024 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 1.4381 -0.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 1.0638 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 1.9405 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 1.6977 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 0.2696 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -0.4174 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -0.9678 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.3716 -0.4770 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6636 -0.8866 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -0.9271 0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5438 -0.8511 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -2.3720 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9281 -3.3746 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -4.7000 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -5.0232 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 -4.0194 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -2.6944 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -6.6877 1.6679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 2.0479 -2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 2.6337 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -2.0129 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6163 -0.9370 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 -0.2497 4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -1.9661 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -0.6975 4.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -0.6685 5.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 0.7309 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 0.7921 4.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 2.7827 4.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 4.1744 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 3.5382 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 1.4470 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 2.9430 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 0.2775 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -0.2812 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -3.1222 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -5.4832 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -4.2711 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -1.9107 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 1.9599 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 3.0702 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 1.3630 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 2.3722 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 3.6637 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 2.5321 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > ZINC02417168 $$$$ ZINC02427082 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 2.2707 6.6448 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 5.3259 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 5.1639 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 3.7873 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 3.0808 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.7650 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 1.7898 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 3.1588 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 4.1432 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 1.1379 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -0.3264 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -0.7925 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -0.8483 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 0.9991 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 0.4103 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 1.9420 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -0.1326 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 6.2465 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 6.4191 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 7.4261 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 8.2714 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 8.1076 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 7.1007 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 9.5409 0.0899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 6.9571 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 6.5350 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 7.3962 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 1.6485 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -0.7121 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 -0.4068 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -1.8820 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -0.4207 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -1.9377 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -0.4626 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -0.5162 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 1.2165 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 -0.1437 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 -0.2615 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 2.3615 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 1.3881 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 2.7483 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -0.8044 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -0.6866 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 0.2869 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 5.7634 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 7.5581 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 8.7696 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 6.9743 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > ZINC02427082 $$$$ ZINC02435624 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 -3.6451 3.1153 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 2.3134 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 1.5474 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4785 1.3231 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 2.0599 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3750 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -0.6678 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 0.0148 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 1.3519 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 2.0520 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 3.4162 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 3.5640 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 2.2983 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 2.0136 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 1.1167 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7395 0.8516 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 1.4819 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 2.3770 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 2.6457 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2590 1.1491 -0.0840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -2.1743 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -2.6859 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -2.6519 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -2.7147 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 2.4354 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 3.8208 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 3.6610 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 2.9933 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 0.9761 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7939 2.2529 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 0.8675 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 0.7011 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 0.6914 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 3.0299 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.5632 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 4.5075 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 0.6276 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1643 0.1540 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6584 2.8662 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 3.3444 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -2.3009 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -3.7755 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -2.3457 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -2.2874 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -3.7415 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -2.2668 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 -2.3745 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -3.8044 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -2.3503 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC02435624 $$$$ ZINC02437366 -OEChem-08230709453D 47 49 0 0 0 0 0 0 0999 V2000 -2.8618 0.3433 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 -0.0192 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -0.9255 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 -0.7213 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3750 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 2.0719 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 1.4201 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 0.0835 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6484 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -2.0037 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -2.1159 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 -0.8345 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -0.5103 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 0.3999 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 0.7022 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5739 0.0960 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -0.8125 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 -1.1183 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2678 0.4760 -0.0856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 3.5788 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 4.0804 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 4.0944 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 4.0916 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -0.5665 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 0.8657 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 0.9889 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 0.8906 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 -1.1837 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 -0.4031 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -1.8352 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -1.6910 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 1.9088 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -3.0449 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 0.8702 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 1.4101 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 -1.2829 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -1.8273 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 3.7150 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 5.1703 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 3.7130 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 3.7371 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 5.1844 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 3.7291 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 3.7243 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 5.1816 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 3.7343 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC02437366 $$$$ ZINC02452338 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 6.0534 6.3464 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 5.4945 -0.2323 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0024 6.0583 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2937 5.1303 -1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 4.2783 -2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 2.9991 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 3.3633 -0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5304 2.4520 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 4.2153 0.5902 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7006 3.6514 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 4.5795 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 4.1211 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 3.4559 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 4.1712 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 5.5693 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 6.2061 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 5.4836 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 4.1205 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 3.4336 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 2.0950 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4784 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 2.1324 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -0.6870 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -2.0667 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7727 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -2.0994 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.7199 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -4.6635 -0.0241 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 7.2578 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 6.6059 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 5.7826 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 4.5665 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 6.0416 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 4.0189 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 4.8422 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 2.4353 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 2.3922 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 3.6681 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 5.1864 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 5.1433 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 5.0909 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 6.1406 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 7.2856 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 6.0111 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 3.5730 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -0.1372 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -2.5968 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -2.6549 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -0.1956 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC02452338 $$$$ ZINC02557765 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 -6.0455 7.4555 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1242 6.9708 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 7.8186 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 5.5267 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 4.5706 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 3.2462 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 2.8755 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 3.8369 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 5.1604 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 1.5323 -0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.9833 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 -0.2996 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 -0.5889 0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6222 0.4914 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3802 0.5830 0.1454 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 1.7036 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 2.9628 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 3.6322 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 3.0556 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.8058 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 1.1258 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 3.7926 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 5.1233 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 2.9441 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 4.0584 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 6.8515 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 7.3602 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3065 8.5000 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 7.0661 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 7.4733 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 8.8631 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 7.7233 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 4.8595 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 2.4999 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 3.5507 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 5.9094 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5526 0.8431 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 3.4139 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 4.6082 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 1.3616 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 0.1502 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 4.9339 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 5.6563 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 5.7278 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 1.9961 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 3.4771 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 2.7547 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 4.6629 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 4.5914 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 3.1104 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC02557765 $$$$ ZINC02561548 -OEChem-08230709453D 49 51 0 1 0 0 0 0 0999 V2000 0.4491 4.2366 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 3.0850 2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 3.2970 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 2.2399 2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 0.9692 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 0.7512 2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 1.8102 2.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 1.5932 2.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.9269 3.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 2.3479 4.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 2.7669 5.9109 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1271 3.8555 5.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 2.2099 6.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 2.4378 4.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 3.1081 4.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 1.7853 3.4999 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9569 2.2323 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 0.0372 3.4627 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.2559 7.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 0.8965 7.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.4277 8.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 1.3187 9.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 2.6783 8.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 3.1469 7.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 -0.1787 2.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 0.1103 4.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -0.3484 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 4.3252 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 4.0585 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 5.1590 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 4.2888 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 2.4076 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 -0.2411 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 1.2095 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 2.3951 4.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 1.2333 6.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 2.7310 6.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 0.2006 6.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -0.6346 8.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 0.9525 9.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 3.3744 9.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 4.2092 7.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -1.0940 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 1.0256 3.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 -0.7200 4.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 0.2311 4.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 0.5669 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -0.5542 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 -1.1787 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02561548 $$$$ ZINC02611558 -OEChem-08230709453D 56 58 0 0 0 0 0 0 0999 V2000 -3.7081 3.4380 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 2.0547 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 1.3651 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 2.0650 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 3.4586 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 4.1378 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3294 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 2.0207 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.2816 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -0.0471 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -0.6643 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 1.9214 -0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 3.3850 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 3.9076 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 4.6740 -1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 6.0667 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 7.1245 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 8.1521 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 8.2859 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 8.0783 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 6.9968 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 5.9193 1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 4.5463 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 3.8340 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 3.9736 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 1.5134 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 0.2851 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 4.0059 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 5.2178 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 3.1005 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -1.7441 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 1.4001 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 3.7816 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 4.5733 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 3.0684 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 4.7687 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 4.1331 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 6.1454 -3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 6.2267 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 6.6453 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 7.6252 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 9.1171 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 7.8237 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 7.5347 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 9.2804 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 9.0121 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 7.7672 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 6.5475 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 7.4433 3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2374 5.9352 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 6.1139 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 4.6709 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 3.9511 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6363 2.9635 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 4.5169 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 25 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > ZINC02611558 $$$$ ZINC02614766 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 0.9788 2.7950 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 2.3176 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 3.0646 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.5916 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 3.8888 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 4.1464 2.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 3.0950 3.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 1.7891 2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 1.5444 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 3.3645 4.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 3.0898 4.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 3.5777 6.4636 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 4.1433 6.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 3.9364 5.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 4.3144 5.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 4.8202 6.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 4.9865 7.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 4.6543 7.8971 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 4.1561 4.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 4.6491 4.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 3.9817 3.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 4.4715 3.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 5.6235 4.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 6.2879 5.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 5.8026 5.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 6.1021 4.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2224 5.3679 3.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 3.8655 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 2.2628 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 2.5968 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 1.2471 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 2.8664 -2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 2.7245 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 4.1351 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 4.7019 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 5.1599 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 0.9707 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 0.5334 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 2.6731 4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 5.4039 8.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 3.7036 3.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 3.0822 3.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 3.9553 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 7.1848 5.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 6.3202 5.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 5.8562 3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 4.3525 4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9124 5.3350 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC02614766 $$$$ ZINC02614774 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 3.3445 7.5378 5.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 6.2863 5.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 5.6230 4.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 4.4742 3.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 3.9823 3.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 4.6489 4.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 5.8029 5.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 4.1565 4.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 4.3150 5.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 3.9368 5.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 3.3644 4.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 3.0896 4.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 3.5779 6.4611 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 4.1438 6.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 4.6553 7.8959 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 4.9876 7.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 4.8210 6.7629 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 3.0947 3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 1.7887 2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 1.5438 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 2.5910 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 3.8882 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 4.1460 2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 2.3169 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 2.7944 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 3.0637 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 7.2721 6.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 8.0568 5.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 8.1896 6.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 6.0031 4.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 3.9587 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 3.0824 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 6.3211 5.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 3.7037 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 2.6725 4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 5.4053 8.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 0.9705 3.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 0.5326 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 4.7012 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 5.1596 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 1.2464 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 2.5961 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 3.8649 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 2.2623 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 2.8654 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 2.7235 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 4.1342 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC02614774 $$$$ ZINC02614775 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 5.3920 6.1536 4.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 5.6230 4.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 6.2862 5.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 5.8027 5.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 4.6489 4.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 3.9822 3.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 4.4738 3.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 4.1565 4.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 4.3151 5.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 3.9369 5.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 3.3644 4.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 3.0896 4.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 3.5781 6.4610 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 4.1440 6.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 4.6556 7.8958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 4.9880 7.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 4.8213 6.7629 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 3.0946 3.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 1.7885 2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 1.5435 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 2.5906 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 3.8879 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 4.1458 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 2.3163 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 2.7938 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 3.0631 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 5.7145 5.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 5.8922 3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 7.2379 4.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 7.1831 5.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 6.3213 5.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 3.0824 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 3.9581 3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 3.7036 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 2.6725 4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 5.4057 8.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 0.9703 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 0.5323 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 4.7008 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 5.1594 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.2458 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 2.5954 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 3.8644 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 2.2618 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 2.8647 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 2.7229 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 4.1336 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC02614775 $$$$ ZINC02614779 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 5.3905 6.1574 4.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 5.6257 4.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 5.8373 5.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 5.3556 5.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 4.6494 4.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 4.4391 3.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 4.9278 3.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 4.6997 2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 4.1566 4.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 4.8725 5.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 4.3446 5.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 3.0805 4.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 2.7981 4.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 4.2207 5.8233 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 5.1603 5.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 6.3309 6.4049 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 6.7686 6.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 6.0567 5.6886 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 2.1262 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.8539 4.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.0304 3.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 0.3432 2.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.6062 2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 2.4972 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 -0.6274 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 -0.0299 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -0.8991 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 7.1647 4.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 6.1837 5.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 5.5086 3.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 6.3831 6.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 5.5247 6.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 3.8943 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 5.5235 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 4.6464 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 3.7641 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 3.3130 4.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 1.9195 4.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 7.7300 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 0.5609 5.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -1.0162 4.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 1.8938 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 3.4816 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -1.5616 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 0.9042 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 0.1637 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -0.7319 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 0.0350 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -1.6011 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -1.3248 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC02614779 $$$$ ZINC02638373 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -5.0306 4.0677 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 3.3764 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 2.0363 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 1.3973 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 2.1059 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 3.4561 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 4.0844 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 4.2273 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 1.4277 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 2.0702 -0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 0.0979 -0.7035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -0.5383 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 -1.8153 -1.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -2.2555 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -1.3705 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 0.1556 -1.0633 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -3.6950 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -4.1744 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -5.5126 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -6.3915 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -5.9239 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -4.5779 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -6.8237 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -8.1361 -2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 -8.7205 -2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -7.8385 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 3.9796 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 5.1211 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 3.6022 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 1.4894 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 0.3512 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 5.1301 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 4.5732 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 5.0852 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 3.5812 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -0.4148 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 -1.5443 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 -3.4995 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 -5.8839 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 -4.2122 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -7.0364 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 -6.3206 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 -8.8364 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -7.9486 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -8.7353 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -9.7343 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -7.9525 -3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 -8.1492 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC02638373 $$$$ ZINC02643219 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 1.4179 -2.2251 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 -0.7189 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -0.0591 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 1.3212 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 2.0472 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 1.3819 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 0.0003 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 2.2846 2.7295 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 3.4463 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 4.1579 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 3.5876 0.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 5.6621 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 6.2110 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 6.5365 2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 6.9936 2.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 6.9884 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 6.4905 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 6.3775 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 6.7455 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1376 7.2309 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9852 7.3534 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4409 7.6289 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 6.6198 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2255 5.1443 -3.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 7.3921 -3.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 2.0388 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 -2.5668 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 -2.5768 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -2.6211 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -0.6241 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -0.5179 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 3.9036 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 6.0526 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 5.9627 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 6.4454 3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 5.9992 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 7.7332 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0675 6.7462 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 8.0783 -2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9546 8.3501 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 7.0299 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 4.7342 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 5.0534 -4.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 4.5941 -3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 8.4433 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 7.3012 -5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 6.9820 -3.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 2.1902 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 3.0049 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.4402 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC02643219 $$$$ ZINC02663893 -OEChem-08230709453D 56 60 0 1 0 0 0 0 0999 V2000 3.7028 -0.7219 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 0.0208 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -0.0359 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 0.6434 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3843 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 1.4397 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 0.7578 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 2.3640 -2.4979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 2.0692 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 3.3533 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 3.9432 0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 4.0561 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 5.4925 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 6.2061 1.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5793 7.2294 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 6.2238 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 4.7874 -0.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1451 4.8001 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 4.0739 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5345 4.0468 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 4.0290 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 5.4654 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 3.3155 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 3.2996 2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 2.1647 3.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0318 1.4981 4.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3047 1.9611 4.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7814 3.0929 3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 3.7621 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 0.5802 2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -1.7279 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -0.1929 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 -0.7821 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.6119 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.8007 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 1.6197 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 5.4799 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 6.0201 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 6.7514 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3897 6.7321 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 4.6015 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 3.0506 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4949 4.5551 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 3.0235 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5805 5.9738 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 5.4528 3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 2.2922 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 3.3029 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 1.8008 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 0.6140 4.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9265 1.4387 5.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7758 3.4547 4.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3576 4.6464 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.2621 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 0.4516 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 1.5054 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > ZINC02663893 $$$$ ZINC02668659 -OEChem-08230709453D 53 57 0 1 0 0 0 0 0999 V2000 1.3375 0.1642 4.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -0.7363 3.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -0.2784 2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 1.9806 3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 1.5226 4.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.1091 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 3.6159 0.0357 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5044 4.7058 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 3.1225 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 1.0631 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 1.5565 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 3.0863 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 1.0269 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 1.5122 -1.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 1.1702 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9095 0.4591 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0507 1.6598 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3963 2.4814 -3.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0672 2.9315 -4.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3905 2.5780 -4.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0466 1.7675 -3.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3847 1.3072 -2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2303 3.1536 -6.1873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -0.1936 5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -1.7976 3.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -0.9819 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 3.0419 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 2.2261 5.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 3.4864 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.4606 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 3.4998 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 3.4836 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 1.4241 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -0.0268 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 3.4378 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 3.4474 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -0.0402 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 1.4012 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3248 -0.0630 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 1.3784 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 2.0797 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3658 2.7611 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5608 3.5638 -5.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0786 1.4957 -4.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8974 0.6756 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC02668659 $$$$ ZINC02680282 -OEChem-08230709453D 48 52 0 0 0 0 0 0 0999 V2000 -3.0548 0.4133 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 -0.7593 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -1.1752 -1.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -2.1957 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -2.8762 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -4.0200 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -4.4813 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -3.4371 2.3600 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 -2.3788 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -1.3509 0.9178 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -5.6295 1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -6.4502 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -5.4932 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -4.6748 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -2.5979 -2.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -1.8475 -3.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -0.4590 -3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.2836 -4.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -0.3589 -5.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -1.7514 -6.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -2.4902 -4.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 0.4381 -7.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -0.2024 -8.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 0.5440 -9.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 1.9256 -9.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 2.5668 -8.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 1.8303 -7.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.3366 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 0.4453 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 0.3063 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -5.2513 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -6.2559 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -7.1504 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9849 -7.0004 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -4.8205 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -6.0674 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -3.9045 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -5.3302 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -3.4009 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 0.0382 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 1.3624 -4.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -2.2511 -6.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -3.5690 -4.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -1.2809 -8.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 0.0486 -10.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 2.5059 -10.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 3.6457 -8.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 2.3320 -6.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC02680282 $$$$ ZINC02683999 -OEChem-08230709453D 53 57 0 1 0 0 0 0 0999 V2000 1.9707 -0.2694 -5.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 0.2244 -4.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -0.0966 -3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 0.3608 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 1.1320 -2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 1.4565 -3.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 1.0029 -4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 1.3293 -6.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 1.4288 -6.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 1.3161 -5.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 1.6751 -7.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 1.8109 -8.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 2.0363 -10.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 2.1374 -10.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 2.0091 -9.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 1.7787 -7.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 1.6240 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 1.0899 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 1.5894 0.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9297 1.2089 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 1.0932 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 1.6273 1.2648 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2059 1.2738 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 1.1278 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 3.1571 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 3.6533 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 3.1192 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 3.1538 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 5.4560 0.0177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 0.4607 -6.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -1.2208 -5.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -0.4053 -6.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -0.7021 -3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 0.1122 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 2.0619 -3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 1.4841 -6.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 1.7362 -8.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 2.1381 -10.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 2.3178 -11.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 2.0891 -9.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 1.6791 -7.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 1.4434 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 0.0001 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 1.4491 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 0.0034 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 0.0380 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 1.5083 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 3.5376 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 3.5129 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 3.4727 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 3.4750 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 3.5343 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 3.5073 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC02683999 $$$$ ZINC02745210 -OEChem-08230709453D 59 62 0 1 0 0 0 0 0999 V2000 5.6836 7.6098 2.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 6.6571 2.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 5.6216 3.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 4.8768 3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 5.3902 1.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2053 4.7426 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 6.7757 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 7.0806 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 7.8638 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 5.5274 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 4.1371 1.2729 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8959 3.5365 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 4.2697 1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1422 4.7937 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 5.0034 2.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 6.2093 2.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 4.1988 3.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 3.1998 3.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 2.4488 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 2.9137 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 2.0961 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -0.6752 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 0.0312 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.4150 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 2.0943 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 3.4913 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 2.2134 4.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1466 3.9548 2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 8.4216 3.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 7.0778 3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 8.0190 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 5.3349 4.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 5.1106 3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 3.8029 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 7.0804 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 8.0591 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 6.3194 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 7.6544 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 8.8329 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 7.8794 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 6.0992 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 6.0437 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 3.7192 4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 4.8615 4.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 1.4517 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 2.0282 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.5585 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -1.7551 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -0.4996 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 1.9628 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 4.0254 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 2.7583 5.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 1.5024 3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 1.6768 4.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 4.6596 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 3.2452 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 4.4974 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > ZINC02745210 $$$$ ZINC02749704 -OEChem-08230709453D 48 52 0 1 0 0 0 0 0999 V2000 3.7154 -0.7820 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -0.0013 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -0.6629 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 0.0138 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 1.4291 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 2.0743 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 1.3810 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 3.7916 -0.0276 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 3.5543 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 2.2432 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 4.5717 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 5.9298 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 6.8759 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 6.4797 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 5.1281 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 4.1771 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 7.4414 0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 8.5946 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 8.8337 1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 9.5869 0.8727 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3440 9.8877 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 8.9847 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3213 9.9238 2.9207 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8514 9.5164 3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8903 11.2526 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7208 11.8548 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 10.8331 1.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5505 11.2020 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8233 10.3286 3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -0.9656 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -0.2114 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -1.7339 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -1.7428 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 -0.5355 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 1.9112 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 6.2382 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 7.9265 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4063 4.8235 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 3.1275 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 7.2793 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0903 8.9897 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 7.9709 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7397 11.0481 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1834 11.9269 3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4371 12.8260 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9952 11.9463 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 9.4695 3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7268 11.1295 3.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02749704 $$$$ ZINC02760381 -OEChem-08230709453D 48 50 0 1 0 0 0 0 0999 V2000 1.3980 3.1479 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 1.6181 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 1.1127 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 1.1261 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 1.5824 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 0.8606 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 0.9894 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 0.7759 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 0.9272 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 1.3489 -2.2680 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 1.3204 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 1.5973 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 0.4092 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 0.2805 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 0.2161 1.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2326 -0.1489 2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -0.3048 1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2235 -1.5664 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5433 -1.7095 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3127 -0.5911 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7624 0.6707 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4426 0.8147 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7527 2.3996 1.6639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 3.4985 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 3.5272 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 3.5080 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 0.0228 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 1.4919 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 1.4632 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 1.4862 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 1.5053 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 0.0363 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 1.3842 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 2.6552 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 1.3138 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -0.1929 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 0.8107 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 2.6700 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 1.0801 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8399 0.3188 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 -1.0900 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1568 0.6334 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 -2.4404 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9737 -2.6954 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3441 -0.7035 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3637 1.5443 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02760381 $$$$ ZINC02768891 -OEChem-08230709453D 51 55 0 0 0 0 0 0 0999 V2000 2.6403 0.1167 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.9913 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 1.6269 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 1.3881 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 0.5135 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -0.1217 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 2.0861 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 1.8461 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 3.1889 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 4.2376 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 3.6066 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 1.5729 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 0.1627 1.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -0.5034 1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 -1.9016 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -2.8241 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 -4.1161 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -4.1840 2.3438 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -2.4718 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 -1.7437 3.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 -0.4501 3.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 0.1502 2.9693 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -5.2475 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -4.6583 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -3.5855 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -2.3654 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -0.3801 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 1.1778 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 2.3102 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 0.3272 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -0.8047 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 1.6186 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 1.0401 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 3.2640 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 3.3019 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 5.1767 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 4.3984 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 3.9790 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 3.8396 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 1.6739 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 2.1555 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -0.3039 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 0.1303 4.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -5.8720 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -5.8448 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -5.4470 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 -4.2131 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -3.9888 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -3.2890 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -1.6631 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -1.8812 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02768891 $$$$ ZINC02769157 -OEChem-08230709453D 53 56 0 1 0 0 0 0 0999 V2000 1.1913 -2.2306 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -0.7237 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -0.0378 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 1.3808 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 2.1432 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 3.5038 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 4.1480 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 3.4386 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 2.0315 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3138 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -0.7447 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -1.9433 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -2.6310 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -2.1285 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -0.9365 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 -0.2423 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -0.3128 1.5954 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 -0.7615 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -1.0532 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.0975 1.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -1.8143 1.1069 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1748 -1.4735 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -3.3164 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -4.0650 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 -3.7899 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6673 -2.2878 2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -1.5392 2.4086 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7358 -1.8800 3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 -0.0371 2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -2.5884 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -2.6059 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -2.5875 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 1.6553 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 4.0901 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 5.2274 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 3.9531 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -2.3347 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 -3.5614 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 -2.6679 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 0.6880 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -0.8647 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -3.6572 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 -3.5124 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2495 -3.7242 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 -5.1351 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -4.3232 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8105 -4.1307 3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2646 -1.9470 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2056 -2.0918 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 0.4962 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 0.1589 3.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 0.3037 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC02769157 $$$$ ZINC02769348 -OEChem-08230709453D 54 58 0 0 0 0 0 0 0999 V2000 2.5648 0.3892 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 1.1328 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 1.6885 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 1.5010 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 0.7574 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 0.2021 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 2.1124 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 1.7429 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 3.0169 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 4.1571 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 3.6474 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 1.6208 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 0.1627 1.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -0.5034 1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 -1.9017 1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -2.8230 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -4.1127 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -4.1819 2.3385 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -2.4714 2.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 -1.7444 3.7542 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 -0.4510 3.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 0.1499 2.9696 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 -5.2513 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -5.2556 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 -4.3890 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -3.2370 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -2.3330 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -0.0452 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 1.2793 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 2.2694 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 0.6111 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -0.3785 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 1.5117 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 0.9006 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 3.0694 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 3.0499 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 5.0766 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 4.3179 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 4.0421 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.9500 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 1.9022 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 2.0740 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -0.3356 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 0.1289 4.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -6.1915 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 -5.1348 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -4.8481 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -6.2750 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -3.9866 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -4.9959 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -2.6545 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 -3.6414 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -2.3453 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -1.3149 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02769348 $$$$ ZINC02818446 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 1.4188 2.0538 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.5246 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 2.0304 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 2.0193 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.0053 -0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5087 -0.3602 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.5150 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -2.0194 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -2.7115 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -2.0059 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -3.1917 0.1336 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -4.6266 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -4.1330 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -5.0772 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -4.7483 1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -6.3561 1.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -3.7668 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -6.7436 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -5.8960 0.8243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -8.1632 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -9.0835 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -10.4067 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -10.8308 1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -9.9174 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -8.5922 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -12.5268 1.9088 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -13.3060 2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -0.5399 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 1.7013 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.1437 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 1.6935 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 1.6533 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 3.1203 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 1.6779 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 1.6590 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 3.1092 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 1.6423 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 0.0003 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.3159 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2109 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -2.4005 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -8.7559 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 -11.1175 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 -10.2495 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -7.8844 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -13.1675 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -12.8471 3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -14.3714 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -0.0233 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 -0.3799 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC02818446 $$$$ ZINC02818446 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 1.4188 2.0538 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.5246 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 2.0304 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 2.0193 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.0053 -0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5087 -0.3602 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.5150 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -2.0194 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -2.7115 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -2.0059 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -3.1917 0.1336 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -4.6266 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -4.1330 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -5.0772 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -4.7483 1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -6.3561 1.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -3.7668 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -6.7436 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -5.8960 0.8243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -8.1632 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -9.0835 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -10.4067 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -10.8308 1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -9.9174 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -8.5922 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -12.5268 1.9088 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -13.3060 2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -0.5399 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 1.7013 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.1437 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 1.6935 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 1.6533 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 3.1203 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 1.6779 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 1.6590 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 3.1092 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 1.6423 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 0.0003 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.3159 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2109 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -2.4005 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -8.7559 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 -11.1175 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 -10.2495 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -7.8844 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -13.1675 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -12.8471 3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -14.3714 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -0.0233 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 -0.3799 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC02818446 $$$$ ZINC02818447 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 13.7139 6.8856 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6649 6.5355 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7725 7.8170 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8306 5.6062 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3426 5.8335 0.2403 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3032 5.5881 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2320 4.5501 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0430 3.7199 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 4.6037 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9083 5.9490 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2397 6.5466 -0.0712 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 4.9839 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 4.0479 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 2.6699 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 1.7875 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7432 2.3640 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8071 2.1966 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 3.3425 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 4.6165 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 2.9662 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 3.9575 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 3.6032 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 2.2592 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 1.2697 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 1.6177 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 1.8097 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1702 6.7565 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8834 7.5477 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6559 7.3857 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6372 5.9727 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7376 7.5677 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7145 8.3172 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9421 8.4791 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7539 4.6933 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7726 6.1064 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7957 5.3569 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1478 3.9691 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0890 4.8089 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2409 3.3520 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 2.8782 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 5.0001 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 4.3684 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 0.2281 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 0.8497 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -0.3555 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -0.3652 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1017 7.5654 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3236 7.1709 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC02818447 $$$$ ZINC02818447 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 13.7139 6.8856 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6649 6.5355 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7725 7.8170 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8306 5.6062 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3426 5.8335 0.2403 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3032 5.5881 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2320 4.5501 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0430 3.7199 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 4.6037 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9083 5.9490 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2397 6.5466 -0.0712 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 4.9839 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 4.0479 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 2.6699 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 1.7875 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7432 2.3640 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8071 2.1966 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 3.3425 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 4.6165 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 2.9662 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 3.9575 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 3.6032 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 2.2592 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 1.2697 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 1.6177 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 1.8097 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1702 6.7565 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8834 7.5477 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6559 7.3857 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6372 5.9727 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7376 7.5677 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7145 8.3172 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9421 8.4791 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7539 4.6933 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7726 6.1064 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7957 5.3569 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1478 3.9691 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0890 4.8089 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2409 3.3520 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 2.8782 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 5.0001 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 4.3684 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 0.2281 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 0.8497 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -0.3555 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -0.3652 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1017 7.5654 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3236 7.1709 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC02818447 $$$$ ZINC02818920 -OEChem-08230709453D 46 49 0 1 0 0 0 0 0999 V2000 -1.5597 5.0719 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 3.5438 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5255 3.1469 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 3.1038 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 1.5745 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.0678 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 1.5668 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 3.0349 1.2709 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2986 3.5271 2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 4.2793 3.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 4.7725 4.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 5.5361 5.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 5.9837 6.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 5.6781 6.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 4.9206 6.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 4.4634 4.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 3.7115 3.9459 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 2.3455 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 3.2621 2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 2.6023 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 6.9343 7.7576 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 4.5800 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 3.5489 2.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 3.8355 2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 5.1429 2.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 6.1702 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 5.8966 2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 5.4499 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 5.3855 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 5.4691 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.5117 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 3.4684 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.2577 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 1.1663 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0221 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 1.4433 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 1.1792 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 1.2198 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 5.7748 5.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 6.0341 7.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 4.6856 6.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 2.5285 3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 3.0381 2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 5.3624 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 7.1885 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 6.6995 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC02818920 $$$$ ZINC02845594 -OEChem-08230709453D 49 51 0 1 0 0 0 0 0999 V2000 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 0.8062 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 1.2507 2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 2.4672 3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 3.2351 2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 2.7781 1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 4.5601 3.5408 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4857 4.6652 3.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 4.6495 5.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 4.2917 5.1135 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8421 4.3980 6.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 2.8965 4.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 5.1986 4.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 6.2842 4.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 7.1169 3.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 6.8644 2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 5.7784 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 4.9485 2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 5.4326 0.1911 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 3.6669 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 6.0737 5.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 5.6317 2.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 6.1195 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 5.6662 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 7.2326 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -0.1384 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 0.6538 3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 3.3698 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 2.2831 5.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 6.4817 5.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 7.9651 4.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 7.5154 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 4.1032 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 3.9158 5.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 3.7320 6.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 2.6530 5.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 6.7701 4.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 6.1355 6.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 6.3302 5.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 7.5080 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 8.0974 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 6.8976 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02845594 $$$$ ZINC02845595 -OEChem-08230709453D 49 51 0 1 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 1.8396 3.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 1.3816 4.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 0.1587 4.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -0.6010 4.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -0.1324 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -1.9271 4.7574 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9791 -1.7932 5.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -2.4932 5.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -1.4174 6.6251 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2495 -1.8204 7.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -0.2893 5.8583 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -0.9573 7.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -0.0637 6.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 0.3542 7.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -0.1123 8.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -1.0018 9.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -1.4243 8.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -1.6399 11.2364 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -2.8881 4.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -3.7221 6.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -2.8590 3.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -2.8831 3.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -2.1498 3.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -3.8247 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 2.7900 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.9734 4.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -0.7193 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 0.1378 6.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 0.3046 5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 1.0488 7.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 0.2180 9.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -2.1186 9.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 -3.2808 5.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 -3.6523 4.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -2.0125 4.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -3.4398 7.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -4.4851 5.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -4.1167 7.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -4.4012 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -4.5026 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -3.2515 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02845595 $$$$ ZINC02845596 -OEChem-08230709453D 49 51 0 1 0 0 0 0 0999 V2000 4.0914 2.4575 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 2.1889 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.4172 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 2.0935 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3865 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -0.6812 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0361 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -2.1860 -0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4672 -2.5379 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.7725 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -2.1425 0.2932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1490 -2.5862 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -0.7018 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -2.3671 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -1.5851 2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -1.7869 3.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -2.7783 4.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -3.5645 3.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -3.3584 2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 -4.9211 4.6846 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -4.2878 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -2.4600 -1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -2.6221 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 -2.7565 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 -2.5175 0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 -3.2053 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 1.5096 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 3.0384 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 3.0156 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 3.1368 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 1.6079 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 3.1734 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9135 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -0.4868 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -0.2418 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -0.8137 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.1729 4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -2.9390 5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.9718 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -4.7027 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -4.7335 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -4.5066 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 -1.3800 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.9082 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 -2.8690 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.3715 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 -2.4365 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -4.1327 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02845596 $$$$ ZINC02845597 -OEChem-08230709453D 49 51 0 1 0 0 0 0 0999 V2000 8.0405 -3.7168 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 -2.3322 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 -2.4189 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -2.6858 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -2.7674 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 -2.5814 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -2.3099 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -2.2311 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -2.0906 -2.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8600 -2.5598 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -2.6964 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.1863 -0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3016 -2.5697 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 -2.6729 0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6794 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 0.0260 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 1.4080 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 2.0857 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 1.3805 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.0029 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 2.3068 -0.5320 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -4.2221 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 -2.2747 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.6653 -2.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -0.0929 -3.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -0.7607 -3.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 1.3828 -3.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 -4.4101 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 -4.0726 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0459 -3.6541 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6020 -1.6390 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 -1.9764 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -2.8299 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -2.9761 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -2.0231 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -3.0516 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -0.5031 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.9586 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 3.1655 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -0.5540 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -4.6520 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -4.5827 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -4.5186 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -1.1873 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -2.6379 -3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -2.6984 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 1.9332 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 1.5763 -4.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 1.7061 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02845597 $$$$ ZINC02851344 -OEChem-08230709453D 44 45 0 0 0 0 0 0 0999 V2000 -2.2435 4.1935 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 3.4552 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.0741 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.3945 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 2.1064 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 3.4870 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 4.1613 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 6.2561 -0.0099 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 1.3726 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -0.1043 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -2.1685 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -2.8494 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -4.2250 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -4.9305 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -4.2622 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -2.8864 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -6.4335 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 -7.0421 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -6.9198 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -6.8645 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 4.3767 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 3.5931 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 5.1448 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 1.5233 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 4.0410 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 1.2009 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 1.9705 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 0.4158 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -0.4772 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 -2.3002 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.7527 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -4.8188 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -2.3659 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -6.7350 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -8.1292 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 -6.6956 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -6.4863 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -8.0069 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -6.6128 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 -6.5180 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -7.9516 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 -6.4309 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > ZINC02851344 $$$$ ZINC02927327 -OEChem-08230709453D 55 57 0 1 0 0 0 0 0999 V2000 -1.0594 9.7027 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 9.7452 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 10.3071 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 10.6406 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 8.3516 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 7.3253 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 5.9136 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 5.8300 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 6.8388 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 8.1177 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 8.9496 2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 6.6806 4.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 5.2672 4.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 7.7026 4.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 6.9112 4.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 5.1498 -0.3835 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4200 5.5960 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 3.7872 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 3.1345 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 1.7482 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 1.7813 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 3.1650 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 3.8427 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 5.2462 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 0.9297 -0.0179 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 5.2117 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 4.1054 -2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 9.0649 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 10.7107 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 9.3024 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 10.3374 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 11.3151 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 9.6692 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 10.2402 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 11.6486 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 10.6708 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 7.5160 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 4.9047 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 5.1029 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 5.1527 5.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 4.5391 3.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 8.7095 4.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 7.5882 5.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 7.5384 4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 6.1830 3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 6.7967 5.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 7.9181 4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 1.1931 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 3.7157 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 5.7595 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 6.1681 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 3.1490 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 4.1498 -3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 25 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > ZINC02927327 $$$$ ZINC02927328 -OEChem-08230709453D 55 57 0 1 0 0 0 0 0999 V2000 -5.9154 3.2005 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 3.8939 -1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 5.3578 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 3.8255 -3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 3.2025 -1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 2.1600 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 1.4328 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 1.7340 -2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 2.7711 -3.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 3.6802 -2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 4.7852 -3.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 3.0199 -4.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 1.9357 -4.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 2.9853 -5.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 4.3913 -4.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 1.8115 0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1451 2.8861 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 1.4468 1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 0.1845 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -0.3599 2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 -1.6361 2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 -2.3766 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -1.8419 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 -0.5636 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.0191 -1.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -3.9777 1.4606 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.7462 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 3.2492 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8819 3.7005 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 2.1576 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 5.8518 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8080 5.8579 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 5.4065 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 2.7827 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7132 4.3256 -3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 4.3196 -4.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 1.8183 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 1.0740 -2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 0.9587 -4.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 2.1157 -5.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 1.9604 -3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 3.7577 -5.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 3.1653 -6.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 2.0083 -5.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 4.4159 -3.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 4.5713 -5.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 5.1637 -4.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 0.2138 3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -2.0570 3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -2.4195 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -0.5782 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 2.8261 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 1.2190 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 25 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > ZINC02927328 $$$$ ZINC02943831 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 2.3887 -0.0824 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 1.4155 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 1.9772 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 3.3580 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 4.1691 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 3.6079 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 2.2319 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 1.5314 0.8556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 1.1536 0.2349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 1.3372 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 2.6669 2.1214 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 0.4740 1.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -0.7212 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -1.5080 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -2.7563 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -2.3398 -1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -1.5530 -2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -0.3047 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 0.7308 1.8047 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3197 1.6586 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 0.8536 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -0.4086 2.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 -0.2934 4.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 -1.6032 4.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 -2.4404 3.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -1.7117 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -0.4662 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -0.3364 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.5280 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.7974 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 5.2430 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 4.2443 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 0.4531 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -1.3466 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -0.8827 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.8047 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -3.3816 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -3.3168 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -3.2290 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 -1.7144 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -2.1783 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -1.2563 -3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 0.2558 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 0.3207 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 -0.0741 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 1.0448 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 1.6778 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 0.6236 4.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -1.8786 5.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -3.5164 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC02943831 $$$$ ZINC02943859 -OEChem-08230709453D 53 55 0 1 0 0 0 0 0999 V2000 -0.3780 5.1354 1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 3.9631 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 3.5599 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 2.4883 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 1.8101 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 2.2127 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 3.2930 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 1.5314 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 2.2208 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 3.9325 -0.0760 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 1.5629 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 0.1026 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 -0.3202 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -1.8453 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -2.4646 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -2.0417 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -0.5167 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 2.3079 -0.2612 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7751 3.3737 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 2.0485 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 1.8562 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6451 2.5965 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3642 1.9610 2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 0.6164 2.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1050 0.2083 1.5206 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 0.6385 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 6.0535 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 5.1996 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 5.0008 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 4.0857 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 2.1784 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 3.6088 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.5627 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 -0.2414 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 0.0238 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2243 0.1210 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -2.1893 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -2.1465 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -3.5510 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -2.1206 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 -2.3857 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -2.4829 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.2154 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -0.1727 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 2.6028 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9068 0.9827 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 2.3752 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 3.6667 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0030 2.5273 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7379 -0.0378 3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -0.2795 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 0.7758 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 0.5717 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > ZINC02943859 $$$$ ZINC02943860 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 -2.9126 3.3638 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 2.7369 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 1.6301 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 1.0496 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 1.5846 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 2.7000 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 3.2727 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 3.3727 1.7671 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 1.0022 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 -0.3344 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -1.3306 0.1498 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 -0.8868 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 -2.3443 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 -2.9318 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 -4.4539 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -5.0269 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -4.4394 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 -2.9173 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -0.0298 0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4820 1.0119 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -0.4164 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -0.2075 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 0.7268 -1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 0.3297 -2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 -0.9822 -3.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -1.7043 -1.9193 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 4.1277 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 2.5975 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 3.8196 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.2169 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 0.1831 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 4.1398 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 1.5604 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 -2.6020 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -2.6741 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -2.5236 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -4.7116 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -4.8725 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -6.1113 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -4.7692 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -4.6971 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -4.8476 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -2.4987 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -2.6596 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 -1.4581 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5128 0.2213 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -0.2879 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 1.7660 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 1.0541 -3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -1.4658 -4.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC02943860 $$$$ ZINC02945499 -OEChem-08230709453D 49 51 0 0 0 0 0 0 0999 V2000 -8.2953 3.2140 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 2.9501 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 2.1579 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 2.1455 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0484 4.2629 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 5.4492 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 6.6616 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 6.6958 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 5.5068 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 4.2796 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 3.3078 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 3.8723 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 5.2123 0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 3.1455 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 3.8519 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 3.1682 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 1.7829 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 1.7487 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 0.8610 0.0191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 0.9302 -0.0186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 7.8885 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8553 7.9507 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3533 7.6397 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 8.7538 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 8.7672 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5726 3.7872 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8304 2.2644 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5564 3.7783 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3482 1.9699 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9570 1.2083 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 2.7311 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6600 2.7099 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 1.1959 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 1.9575 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8272 5.4351 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 4.9319 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 3.7140 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 8.2290 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5965 7.0580 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9179 8.5720 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6128 7.0675 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4239 8.9754 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0557 9.6862 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 8.1721 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7734 8.1950 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0786 9.6995 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 8.9887 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC02945499 $$$$ ZINC02973409 -OEChem-08230709453D 51 52 0 0 0 0 0 0 0999 V2000 4.5273 5.6872 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 4.3957 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 4.7365 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 3.6311 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 3.5412 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 3.1070 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 2.3236 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 1.9719 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 2.4127 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 3.1924 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 1.9421 2.6321 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 1.2014 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -0.1194 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -0.5717 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -0.9395 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -2.2927 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -3.2505 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -4.5857 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -4.9680 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 -4.0161 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 -2.6798 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.8510 -2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 2.4515 -3.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 0.3243 -2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 2.2976 -2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 6.2319 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 6.3052 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 5.4444 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 3.8165 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 5.3545 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 5.2812 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 3.3883 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8430 4.2492 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1647 2.7111 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.3810 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 3.5331 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.5918 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -2.9522 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -5.3315 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -6.0123 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -4.3179 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -1.9368 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 2.1334 -3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 2.1097 -4.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 3.5392 -3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -0.1048 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 -0.0083 -3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.0017 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 3.3853 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 1.9558 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 1.8698 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > ZINC02973409 $$$$ ZINC02973411 -OEChem-08230709453D 54 55 0 0 0 0 0 0 0999 V2000 -9.0299 5.2892 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0759 4.4937 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3408 4.3096 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4679 3.5801 -2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3277 3.0329 -1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0591 3.2156 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9399 3.9438 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5816 4.1896 2.1207 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 2.6778 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 3.4910 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 4.6488 -0.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 3.0206 0.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 3.8894 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 3.4353 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 4.2967 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 5.6071 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 6.0609 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 5.2060 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3764 2.2386 -2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9704 2.0707 -4.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 2.9773 -2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 0.8613 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5834 4.9051 -2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7233 4.4227 -3.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8079 4.4656 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4805 6.4315 -2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7108 4.6103 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4668 5.8638 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6020 5.9688 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6772 3.4378 -3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 2.0790 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 2.4108 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 3.9452 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 6.2776 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 7.0849 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 5.5610 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1297 3.0519 -4.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 1.4961 -4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9224 1.5444 -4.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 2.9551 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 2.4912 -3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 4.0119 -3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1047 0.3350 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 0.2867 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 0.9809 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7966 3.3352 -3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6221 4.8533 -4.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8510 4.7357 -4.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7082 4.8093 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7067 4.8963 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8812 3.3782 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7713 6.7581 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4594 6.8644 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1376 6.7594 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > ZINC02973411 $$$$ ZINC03036062 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 5.6291 4.2335 3.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 5.0547 3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 6.0340 4.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 6.7932 3.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 6.5720 2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 5.5860 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 4.8250 2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 5.3597 0.6622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 6.0313 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 5.2718 0.6295 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 7.3009 -0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 7.9152 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 7.7885 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 8.8866 -2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 8.7707 -4.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 7.5566 -4.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 6.4575 -3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 6.5735 -2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 5.5009 -1.5418 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 8.0666 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 8.1090 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4445 8.9086 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 8.2400 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 8.1976 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 7.3980 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 3.3462 4.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 3.9323 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 4.8279 4.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 6.2092 5.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 7.5602 4.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 7.1656 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 4.0574 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 4.7195 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 8.9694 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 7.4098 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 9.8354 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 9.6292 -4.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 7.4673 -5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 5.5094 -4.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 9.0823 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 7.0932 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 8.5853 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 9.9244 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 8.9388 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 8.8097 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 7.2242 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 9.2134 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 7.7213 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 7.3677 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 6.3822 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC03036062 $$$$ ZINC03036260 -OEChem-08230709453D 50 52 0 0 0 0 0 0 0999 V2000 3.8056 2.8906 2.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 2.6185 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 1.6017 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 1.3489 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 2.1117 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 3.1337 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 3.3850 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 3.9120 0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 3.3287 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 1.6230 -0.0173 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 4.0881 -0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 5.5473 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 5.9974 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 6.5621 -2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 6.9745 -3.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 6.8235 -4.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 6.2595 -3.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 5.8508 -2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 5.1489 -1.5401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 3.4545 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 3.7125 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 3.9097 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0188 4.6981 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 4.0812 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 0.2394 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 3.6164 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 3.2888 3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 1.9632 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 1.0035 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 1.9135 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 4.1793 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 4.8714 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 6.0002 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 5.8545 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 6.6806 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 7.4153 -4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 7.1466 -5.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 6.1413 -4.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 2.3826 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 4.6123 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 2.8531 -2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3940 2.9483 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 4.4928 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0111 4.5580 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 5.7571 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 3.3132 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 4.8567 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 0.6320 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 -0.5478 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -0.1684 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC03036260 $$$$ ZINC03060913 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 1.3331 7.7587 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 6.8058 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 5.5769 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 4.7124 -3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 5.0942 -4.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 6.3152 -4.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 7.1398 -4.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 6.4244 -6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 5.2433 -6.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 4.4612 -5.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 4.9239 -7.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 7.5745 -7.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 7.9124 -7.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 8.9808 -8.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 9.7247 -8.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 9.3974 -8.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 8.3272 -7.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 11.0726 -9.8388 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 3.4886 -2.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 3.0933 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.5546 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 1.5689 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 2.9905 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 4.0138 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 3.6277 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 8.4131 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 7.1929 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 8.3593 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 5.3035 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 5.2712 -7.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 5.4231 -8.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 3.8465 -8.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 7.3357 -7.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 9.2406 -8.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 9.9810 -8.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 8.0729 -7.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 2.8888 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 3.4884 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 1.1428 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 1.1973 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 1.4524 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 1.5219 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.9380 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 3.1597 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 3.1408 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 4.9862 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 4.0900 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 4.5084 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 2.8664 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC03060913 $$$$ ZINC03198535 -OEChem-08230709453D 53 57 0 1 0 0 0 0 0999 V2000 -7.3081 8.3360 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 7.6899 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3992 6.8926 1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 6.3002 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 6.5052 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 7.3068 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3085 7.8949 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 5.8598 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 6.2451 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 5.5899 -1.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0606 5.8643 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 6.0701 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 5.6849 1.0776 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8956 6.0270 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 6.3401 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 4.1641 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 3.6838 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 4.0691 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 4.3391 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 2.1859 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 1.6911 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3961 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.0041 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -0.8144 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -2.1869 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -2.7471 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 -1.9326 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -0.5595 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -4.0900 -0.1072 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1622 9.3146 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8320 8.4529 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8992 7.7080 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 6.7327 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 5.6776 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 7.4705 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7531 8.5181 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 5.9030 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 7.3285 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 7.1536 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 5.6033 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 6.0656 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 7.4235 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 3.8896 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 3.6973 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 3.6023 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 3.7269 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 3.9969 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 4.0646 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 1.7920 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -0.3780 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -2.8238 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -2.3715 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 0.0753 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC03198535 $$$$ ZINC03198541 -OEChem-08230709453D 53 57 0 1 0 0 0 0 0999 V2000 -1.5402 9.3937 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 7.8869 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 7.1930 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 5.8108 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 5.1225 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 5.8162 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 7.1985 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 3.6156 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 3.0872 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 1.5574 0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9043 1.1810 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 1.0625 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 1.5909 -1.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2026 1.2384 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 3.1208 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 1.0842 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 1.5791 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 1.0507 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 3.1089 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 1.0800 2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 1.8702 3.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -0.2444 2.6925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -0.7073 3.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 0.0894 4.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 -0.3686 5.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -1.6232 5.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -2.4214 5.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.9674 4.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -3.0595 3.5769 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 9.7426 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 9.7663 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 9.7622 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 7.7309 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 5.2688 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 5.2783 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 7.7406 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 3.4397 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 3.4482 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 1.4235 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -0.0274 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 3.4972 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 3.4817 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -0.0057 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 1.4607 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 1.4032 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 -0.0392 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 3.4853 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 3.4614 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -0.8767 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 1.0677 3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 0.2520 5.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -1.9803 6.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -3.4008 5.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC03198541 $$$$ ZINC03209587 -OEChem-08230709453D 51 55 0 0 0 0 0 0 0999 V2000 -8.4292 3.7312 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3517 2.3458 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1102 1.7366 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 2.5094 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 3.9231 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3029 4.5115 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 4.5427 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 3.8794 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 2.1790 0.0185 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 4.4051 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 5.8339 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 6.2092 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 4.6889 0.0262 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 3.5510 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 2.1607 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 2.1235 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -0.5305 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -2.0604 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -2.5507 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -2.0242 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -0.4944 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 7.6055 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 8.5677 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 8.2141 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 6.8792 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3995 4.2054 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2520 1.7492 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 0.6593 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3984 5.5872 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 1.6644 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -0.3696 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -0.1650 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -0.1812 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -2.4259 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -2.4354 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -3.6406 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -2.1852 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -2.3897 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -2.3735 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -0.1193 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -0.1289 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 7.8481 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 7.6910 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 9.5926 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 8.4661 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 8.1371 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 8.9949 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 6.5663 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5712 6.9901 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > ZINC03209587 $$$$ ZINC03210359 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 3.4185 -5.5260 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -4.1322 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -3.9302 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -2.6563 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -1.5715 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -1.7819 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -3.0598 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -0.2009 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 0.1250 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 1.8407 -0.3097 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 2.0824 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 0.8223 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 0.7366 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 1.8076 0.9725 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 2.9591 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 3.0996 0.7728 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -0.4529 0.3366 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -0.4956 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 -1.6434 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6797 -1.6838 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 -0.5798 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9036 0.5661 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 0.6116 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9474 -0.6257 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3052 0.4651 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3131 -1.9952 1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7254 -0.3937 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -5.9790 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -5.4806 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -6.1264 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -4.7712 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -2.4999 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -0.9460 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -3.2236 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -0.5045 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 3.8039 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -1.2565 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -2.5046 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1241 -2.5773 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 1.4266 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 1.5068 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7509 0.2998 3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3748 0.4318 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0447 1.4407 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0582 -2.7723 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3827 -2.0284 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7588 -2.1605 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4649 0.5819 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7951 -0.4269 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4706 -1.1708 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC03210359 $$$$ ZINC03210615 -OEChem-08230709453D 40 42 0 0 0 0 0 0 0999 V2000 2.0884 3.9160 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 2.4721 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 2.0440 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 0.7145 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -0.1949 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.2122 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 1.5628 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.9566 1.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 1.1187 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 -0.2214 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 -0.7017 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -2.0350 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 -2.6811 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -1.9385 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7293 -2.5799 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7355 -3.9604 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 -4.7024 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -4.0669 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1121 -4.8346 -3.1134 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 1.6257 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -1.6047 -0.7543 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5653 -1.9599 -1.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -2.4095 0.0582 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8020 0.2758 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 4.0460 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 4.2019 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 4.5443 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 2.7476 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -0.8865 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -2.5191 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -0.8607 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 -2.0034 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -5.7798 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 -4.6466 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 1.9665 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 2.4550 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 0.8221 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 0.3885 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -0.7693 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 0.8910 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03210615 $$$$ ZINC03213362 -OEChem-08230709453D 53 56 0 0 0 0 0 0 0999 V2000 -3.7698 -0.7992 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 -0.0823 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9682 1.2724 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7485 1.9675 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 1.2343 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 -0.1604 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 1.9333 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 3.3140 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 3.9661 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 3.2973 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 5.4432 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 6.1691 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 7.5437 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 8.2025 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 7.4848 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 6.1103 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 9.5486 0.5865 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2112 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0040 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 1.9008 -0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 1.1856 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 0.8388 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 -0.2288 1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 -1.3094 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -1.2664 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.0760 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 1.2162 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 2.0725 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -1.8748 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9026 -0.6108 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 1.8135 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -0.7271 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 3.8839 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 5.6562 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 8.1071 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 8.0023 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 5.5517 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 2.8707 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.2687 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 1.7330 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.4580 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -0.6787 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 0.2306 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -1.1308 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -2.2884 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -2.1898 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 -1.1599 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -0.0259 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 -0.1987 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 1.7695 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 0.9737 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.5479 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 2.8387 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 28 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC03213362 $$$$ ZINC03215053 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -10.2437 7.2673 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1511 6.2297 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4632 4.8807 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4999 3.9215 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1331 4.2686 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8471 5.6510 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8281 6.6119 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 5.6627 0.1369 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 3.8934 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 3.4470 0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 3.1271 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.7331 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 1.0216 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 1.6901 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 3.0785 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 3.7955 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -0.2347 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -0.7217 -1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -0.9720 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -0.1544 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 -1.2226 -2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -2.2564 -2.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -2.3084 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -1.2238 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4300 7.5733 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9364 8.1331 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1550 6.8459 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4978 4.5854 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7811 2.8816 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5681 7.6574 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5367 1.2133 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -0.0566 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 3.5951 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 4.8736 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 1.3251 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 0.5210 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 0.4031 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.6781 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.7892 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -3.2329 -2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -1.9204 -3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -3.1364 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.4238 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 -1.8335 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 -1.7461 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -0.2712 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03215053 $$$$ ZINC03258631 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 3.7158 -0.7816 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 -0.0009 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -0.6626 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 0.0140 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.4293 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 2.0746 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4483 1.3814 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 3.7919 -0.0283 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 3.5545 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 2.2434 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 4.5719 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 5.9300 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 6.8760 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 6.4797 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 5.1281 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 4.1772 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0564 7.4414 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 8.5951 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 8.8346 1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 9.5874 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 10.8006 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 10.3960 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 11.6209 3.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0307 12.0882 3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 11.8765 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 -0.9659 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 -0.2107 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -1.7331 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -1.7425 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -0.5353 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 1.9116 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 6.2384 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 7.9266 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4061 4.8235 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 3.1275 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8892 7.2790 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3049 9.9086 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 9.1197 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 11.2078 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8876 9.5131 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 10.2144 3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 12.3999 3.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 11.3267 4.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2332 13.1415 3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8970 11.4786 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2596 12.8061 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5052 11.5347 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03258631 $$$$ ZINC03263937 -OEChem-08230709453D 48 50 0 0 0 0 0 0 0999 V2000 3.7698 2.1866 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 3.1951 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 4.1271 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 4.2719 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 3.4663 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 2.0710 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3730 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -0.0111 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -0.6890 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.0089 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 1.3994 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 2.3000 0.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 5.4058 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 5.6158 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 6.7518 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 7.6103 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 8.6752 2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 8.8908 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 8.0355 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 6.9718 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 9.9672 2.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 10.2708 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 10.7942 3.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 3.9992 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 1.5242 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 2.7187 3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 1.5983 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 4.8372 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 3.8899 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 1.9043 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -0.5637 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.7690 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -0.5208 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 6.0705 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 4.9511 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 7.4409 2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 9.3412 3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 8.2061 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 6.3082 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 9.7280 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 11.3418 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 9.9686 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 10.4752 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 11.8390 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 10.6837 3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 4.7091 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 4.5401 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 3.3214 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > ZINC03263937 $$$$ ZINC03270291 -OEChem-08230709453D 49 53 0 1 0 0 0 0 0999 V2000 5.1921 9.4387 2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 8.9737 2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 7.8309 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 7.1109 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 7.5794 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 8.7637 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 6.8565 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 5.7120 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 5.2385 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 5.9185 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 5.4351 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 4.1068 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 3.3315 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 3.5848 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 2.0550 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 1.5647 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 0.0349 -1.2863 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6799 -0.3144 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -0.4747 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 0.0156 1.2121 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6917 -0.3474 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 1.5454 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -0.5143 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -0.0047 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -0.4950 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 1.5251 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 -0.6857 -0.0316 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 10.3485 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 9.5282 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 7.4824 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 9.1361 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 7.2081 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 5.1626 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 4.3279 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 6.0552 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 3.9479 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 3.9341 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 1.9422 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 1.9277 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.0972 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 -1.5645 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 1.8947 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 1.9229 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -0.1650 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 -1.6042 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -1.5849 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -0.1320 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 1.8881 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 1.8744 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03270291 $$$$ ZINC03273622 -OEChem-08230709453D 48 53 0 1 0 0 0 0 0999 V2000 6.4278 1.6390 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 2.7503 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 2.6020 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 1.3164 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 0.1864 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 0.3757 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 -1.1124 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -1.2815 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -0.1994 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 1.1355 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 2.0750 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.7833 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 2.6405 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 2.1399 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 0.9396 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 3.0718 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 3.9477 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 4.8938 1.3017 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6606 5.5177 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 5.7823 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 4.9065 -1.1967 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6832 5.5395 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 3.9604 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 4.0883 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 3.1998 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 4.0756 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 2.2536 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5657 2.2356 0.0541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 1.7808 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 3.7417 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 3.4704 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -0.4765 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -1.9732 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 -2.2815 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 3.6005 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 3.3147 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 4.5306 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5154 6.4564 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 6.3652 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 4.5433 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 3.3364 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0405 3.4644 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 4.7624 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8469 4.7496 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 3.4426 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 1.6297 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8674 1.6206 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC03273622 $$$$ ZINC03287028 -OEChem-08230709453D 48 52 0 1 0 0 0 0 0999 V2000 3.3672 2.9012 5.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 2.7532 4.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 2.4575 3.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 2.3082 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.4830 2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 2.3748 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8213 2.5903 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9154 2.9448 3.2654 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 2.8028 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 2.9272 4.7596 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9491 2.5392 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 1.8379 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 2.4466 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 2.0350 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 1.9922 1.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.8390 1.3290 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6219 2.5412 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 2.1398 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.7679 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 0.2467 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -0.2953 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 0.4333 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -0.1284 2.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -1.4079 3.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -2.1374 2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -1.5823 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 3.9374 6.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.2530 5.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 2.6204 6.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2715 3.5520 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7828 1.9804 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1714 1.9840 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3299 0.7721 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1874 3.5333 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8255 2.0904 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 0.9624 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 2.5764 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 1.8719 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 1.5498 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 3.2011 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 2.1290 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 2.2150 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -0.0267 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -0.1853 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 0.4410 3.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 -1.8380 4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 -3.1388 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.1529 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03287028 $$$$ ZINC03287030 -OEChem-08230709453D 48 52 0 1 0 0 0 0 0999 V2000 0.0174 -0.1074 6.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 0.2415 5.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -0.3479 4.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -0.1234 2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 0.8182 2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 1.2448 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 2.1559 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 2.4888 2.7856 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 1.4090 3.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 1.1268 4.8751 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 2.7551 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 2.4615 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 0.9784 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 0.7079 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -0.7639 1.9423 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -1.8175 2.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4336 -1.5665 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -1.9187 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -3.1599 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -4.4007 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -4.3115 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -3.1245 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -3.1100 3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -4.2750 3.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -5.4670 2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -5.4833 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 0.5675 6.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -0.0076 7.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -1.1346 6.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 3.8328 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 2.3118 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 3.0719 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 2.6869 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 0.7142 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 0.3749 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -0.3653 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 1.2088 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -0.5155 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -2.0126 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -1.0276 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -3.1606 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -3.1561 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -4.4823 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -5.2855 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -2.1790 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -4.2556 3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -6.3826 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -6.4149 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03287030 $$$$ ZINC03356605 -OEChem-08230709453D 41 44 0 0 0 0 0 0 0999 V2000 -4.0813 0.8187 -6.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 1.5346 -5.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 2.8824 -5.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 3.5414 -4.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 2.8491 -3.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 1.4970 -3.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 0.8425 -4.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 0.7435 -2.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 3.5131 -2.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 4.7121 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 5.4502 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 5.1477 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 6.0219 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 7.3077 0.8494 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 6.6528 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 7.0477 -1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 6.3242 -2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 5.1844 -2.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6069 6.8018 -2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 3.9156 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 3.7829 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 2.5147 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 1.4416 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 2.2124 -0.0114 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 0.8765 -7.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -0.2264 -6.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 1.2883 -7.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 3.4201 -6.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 4.5939 -4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 -0.2100 -4.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 0.3272 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -0.0644 -3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 1.4226 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 3.1338 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 5.9554 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5149 6.4128 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6340 7.8915 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 6.4467 -4.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 4.6542 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 2.3777 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 0.3909 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 M END > ZINC03356605 $$$$ ZINC03358719 -OEChem-08230709453D 48 52 0 1 0 0 0 0 0999 V2000 0.4301 -0.2634 2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 0.9530 3.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9038 0.6785 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 2.0782 2.5612 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3868 2.2683 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 1.7221 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 2.8380 1.9745 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3155 2.9772 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 2.5464 3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 2.9026 4.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 3.3757 3.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8892 3.9812 3.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 4.0659 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.4092 4.5419 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 0.8266 5.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.1695 6.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 2.1023 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 2.2626 7.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 1.1605 8.8309 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 0.5139 7.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -0.3564 8.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -0.6351 7.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -0.0609 6.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 2.8604 5.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 4.2547 5.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 4.9551 4.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 4.2767 2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 2.8935 2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 2.1822 4.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 0.0322 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -0.6570 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -1.0321 3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 1.7371 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 0.7448 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.4930 3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 3.1754 3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 2.0242 4.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 3.7052 5.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 4.9263 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 4.3229 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 2.1199 4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 2.9048 7.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -1.3504 7.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 4.7854 6.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 6.0350 4.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 4.8291 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 2.3693 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 1.1024 4.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03358719 $$$$ ZINC03361701 -OEChem-08230709453D 42 45 0 0 0 0 0 0 0999 V2000 -4.1715 -3.9112 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -2.9456 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -3.0333 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -4.5209 -1.2791 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 -4.9215 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -2.1358 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -2.6534 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -1.1436 0.1559 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.0036 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.8224 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 1.3839 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 2.0442 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 1.4263 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 3.5504 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 4.1068 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 5.6360 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 6.1294 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 5.5730 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 4.0438 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -4.0501 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -5.1296 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -6.3569 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -6.4683 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -4.7996 -0.8728 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 -3.8671 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -2.1341 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 -5.7542 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 1.8782 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 3.8919 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 3.7653 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 3.7552 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 5.9775 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 6.0323 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 7.2188 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7161 5.7879 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 5.9145 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 5.9246 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 3.6475 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 3.7024 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -5.0129 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 -7.2214 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -7.3447 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 M END > ZINC03361701 $$$$ ZINC03374103 -OEChem-08230709453D 50 54 0 0 0 0 0 0 0999 V2000 -3.8169 8.5546 -3.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 7.4375 -2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 7.5474 -2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 6.5280 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 5.3865 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 5.2796 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 6.3053 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 6.1899 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 4.3504 -0.9465 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 4.6356 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 3.6085 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 2.1740 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 1.3841 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 2.5012 1.0793 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 4.0223 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 5.2846 0.8914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 6.1989 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 5.8839 -0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 7.6325 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 8.0128 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 9.3638 1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 10.2861 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 9.8973 0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 8.6232 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -0.1128 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -0.6442 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 0.1150 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 1.5593 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 9.2623 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 9.0659 -3.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 8.1435 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 8.4335 -2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 6.6163 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 4.3956 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4677 6.6003 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4871 6.7451 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 5.1409 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 3.4315 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 7.2711 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 9.6945 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 11.3411 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 8.3439 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.4729 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 -0.4536 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -0.4856 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -1.7088 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -0.3709 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 0.1087 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 2.1296 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 1.5744 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03374103 $$$$ ZINC03406890 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 1.7048 -1.7561 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -0.3180 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -0.0069 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 1.7714 0.2049 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 2.0492 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 0.7466 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 0.6706 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 1.7827 -0.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 2.9813 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 3.1119 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 4.1856 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 5.5010 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 6.4645 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 6.0857 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 4.3102 -1.5460 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -0.5560 -0.6954 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 -0.6198 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 -0.5513 -2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4489 -0.6179 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9953 -1.9310 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7092 -1.9994 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 -1.9328 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -0.9389 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -2.1314 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -1.8236 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -2.3534 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 5.7755 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 7.5089 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 6.7008 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 -1.3739 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 0.2195 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 -1.3906 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.3842 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9317 0.2214 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6527 -0.5691 -3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0714 -1.9784 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -2.7702 -2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1921 -1.1601 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0986 -2.9349 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 -1.9816 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -2.7721 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -0.3594 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -1.6293 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -1.5021 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > ZINC03406890 $$$$ ZINC03440242 -OEChem-08230709453D 44 48 0 0 0 0 0 0 0999 V2000 5.8200 3.6168 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9086 2.1125 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 1.3999 -0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 0.0761 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -0.6021 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 -2.0520 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -2.4429 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5250 -0.9350 -0.5181 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1901 0.2223 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0901 1.5379 -0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 -3.9419 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 -4.4563 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -3.3027 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -0.6369 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 0.0356 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 1.1543 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 1.8219 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 1.3818 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 0.2610 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -0.4126 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -0.2127 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 0.4914 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -0.5380 -1.5899 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -1.7559 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -1.3268 -1.4991 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 -2.9916 -2.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 3.9749 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6329 4.0347 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 3.9288 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4119 -4.2498 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.3069 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 -4.5900 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 -5.3817 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 -3.1812 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 -3.4951 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -1.6032 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.5026 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 2.6906 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 1.9089 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -1.2813 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 1.4134 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -3.0415 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -2.9516 -3.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 -3.8754 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC03440242 $$$$ ZINC03459951 -OEChem-08230709453D 48 52 0 1 0 0 0 0 0999 V2000 5.2424 4.9219 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 5.6409 -0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4933 4.9703 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 6.0592 0.5844 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8467 6.7805 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1479 6.6545 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 5.7099 2.9413 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2215 6.1242 3.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 4.3889 2.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 3.7864 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 4.8110 0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7909 4.4460 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 5.3087 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 6.8304 -0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 6.7207 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 7.8607 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 9.1345 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 10.1972 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 10.0308 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 8.8024 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 7.6884 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 6.4607 -0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 5.4301 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 5.5500 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 4.0958 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 3.7325 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 2.4104 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 1.5080 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 2.5326 0.3530 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 4.0370 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 4.6240 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 5.5926 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 7.6676 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 6.6511 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5147 3.7118 3.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 4.6039 3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 3.6984 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8256 2.8139 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 6.1685 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7465 4.5050 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 7.6950 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 9.2763 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 11.1810 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 10.8878 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 8.6879 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 4.4700 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 2.0936 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 0.4442 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC03459951 $$$$ ZINC03644661 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 -1.3155 0.3520 -7.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 1.2043 -5.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 0.7048 -4.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 1.3548 -3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 2.4501 -3.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 3.1066 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 2.6719 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 1.5799 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 0.9229 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5737 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 3.0915 1.1742 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3769 3.4638 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 3.3525 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 3.7695 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 3.7951 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 4.4210 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 5.0128 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 4.9824 1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 4.3608 2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 5.8636 0.2681 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 0.8832 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 1.2496 2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.5835 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 0.8226 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -0.2246 -1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 1.2745 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -0.6816 -6.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 0.7330 -7.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 0.3972 -7.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.1591 -5.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 2.2378 -6.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 2.7881 -4.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 3.9597 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 0.0702 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 3.9849 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 3.3294 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 4.4442 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 5.4440 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 4.3374 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -0.1956 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 1.2323 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 1.1208 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.7477 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 1.5983 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.1720 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 1.3866 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 0.5329 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 2.2309 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03644661 $$$$ ZINC03644663 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 -4.8336 3.9249 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 3.0080 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 3.8010 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 3.1355 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 1.7485 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 1.7862 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 3.1718 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 3.8434 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 3.9724 -0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6434 4.3126 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 3.1204 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 1.8066 -0.3128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4957 1.2078 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 1.0810 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 2.1005 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 2.4815 -2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 2.7558 -3.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 2.6388 -4.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 2.2524 -3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 1.9834 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 3.0064 -6.3507 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 2.8178 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 3.8755 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 5.1248 0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 6.2446 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 6.2613 -0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 7.4811 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 4.5491 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8255 4.5589 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 3.3200 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 2.3838 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 2.3740 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.1961 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 4.9232 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.1298 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 2.5689 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 3.0579 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 2.1612 -4.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 1.6813 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 2.2007 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 3.7521 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 2.2849 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 4.0942 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 4.8084 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7623 3.2618 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 8.0825 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 8.0632 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 7.1917 2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03644663 $$$$ ZINC03644665 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 7.0665 8.4658 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 7.2220 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 6.4308 0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 5.2813 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 4.9247 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 3.7569 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 2.9389 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 3.2950 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 4.4674 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 2.4351 1.9228 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2190 2.8494 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.0049 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 1.0471 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3405 0.0321 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 1.7548 -0.8782 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.7831 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.7505 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.1335 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 3.8409 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.1654 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 4.0571 0.0504 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 0.2083 2.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 0.3426 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 2.4215 3.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 3.3838 4.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 4.2101 3.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 3.4336 5.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7675 8.1628 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 9.0693 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 9.0514 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 6.6365 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 7.5251 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 5.5593 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 3.4777 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 4.7481 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 1.4087 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.1978 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 4.9208 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 3.7176 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.8081 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 0.1793 3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 0.6860 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 0.9158 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 0.3135 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 -0.6733 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 4.0491 5.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 3.8635 6.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 2.4241 5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03644665 $$$$ ZINC03644668 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 6.0061 -0.7391 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 0.1742 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -0.6224 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.0394 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 1.4265 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 2.0955 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3815 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -0.6720 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -0.8083 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1474 -1.6802 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 0.0342 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 1.3575 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3313 1.9500 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 2.0829 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 1.0804 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 0.7439 -2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 0.4849 -3.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 0.5727 -4.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 0.9146 -3.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 1.1682 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 0.2261 -6.3084 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 -0.7222 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 0.3191 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -1.2473 -1.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -2.4301 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -3.0771 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -2.9511 -3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.3655 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -0.1315 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9971 -1.3710 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 0.8060 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 0.8006 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 1.9817 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 3.1753 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -1.7518 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 3.0312 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 0.6793 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 0.2176 -4.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 0.9829 -4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6753 1.4355 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -1.6669 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -0.1200 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 -0.9187 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 0.8627 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 0.9200 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 -0.6224 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -2.2361 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 -3.0875 -3.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 -3.9063 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03644668 $$$$ ZINC03668707 -OEChem-08230709453D 55 57 0 1 0 0 0 0 0999 V2000 -1.0587 9.6992 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 9.7470 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 10.3154 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 10.6400 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 8.3546 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 7.3250 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 5.9139 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 5.8330 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 6.8448 2.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 8.1256 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0409 8.9636 2.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 6.6877 4.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 5.2718 4.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 7.7044 4.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 6.9275 4.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 5.1500 -0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4209 5.5957 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 3.7869 0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 3.1339 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 1.7478 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 1.7809 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 3.1644 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 3.8421 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 5.2454 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 0.8533 -0.0186 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 5.2144 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 4.1092 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 9.0630 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 10.7063 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 9.2943 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 10.3494 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 11.3225 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 9.6792 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 10.2351 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 11.6471 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 10.6740 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 7.5123 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 4.9061 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 5.1010 4.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 5.1582 5.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 4.5476 3.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 8.7131 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 7.5907 5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 7.5335 4.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 6.2032 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 6.8138 5.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 7.9362 4.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.1924 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 3.7151 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 5.7583 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 6.1716 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 4.1554 -3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 3.1520 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 25 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > ZINC03668707 $$$$ ZINC03670678 -OEChem-08230709453D 54 57 0 0 0 0 0 0 0999 V2000 -1.0804 7.6547 2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 6.8450 3.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 7.5719 3.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 6.6919 4.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 5.4616 2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 4.6937 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 3.3106 2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 3.4671 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 4.2335 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 5.6166 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 2.1378 0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 1.4058 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 0.0213 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -0.6626 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 0.0258 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 1.4050 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 2.1073 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 3.5797 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 4.2208 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 4.2104 0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 5.6007 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 6.1586 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 7.5314 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 8.3508 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 7.7974 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 6.4252 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 10.0760 -0.3353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 7.8318 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 8.6096 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 7.0996 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 6.9950 3.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 8.5574 3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 7.6810 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 6.1740 4.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 7.6774 5.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 6.1150 5.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 4.9127 3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 4.5828 3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 5.2428 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 2.7622 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 2.7625 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 4.3441 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 3.6832 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 6.1628 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 6.1666 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 1.7765 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -0.5215 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 -1.7426 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -0.5218 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 1.9368 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 5.5196 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 7.9659 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 8.4390 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 5.9938 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > ZINC03670678 $$$$ ZINC03691616 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -0.9740 3.1061 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 2.6509 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 3.8461 3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 1.5934 3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 1.9145 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 0.9447 3.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -0.3493 3.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 -0.6764 3.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 0.2967 3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -0.0307 3.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 -0.6655 4.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 -0.7951 3.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -0.2250 2.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 0.2322 2.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -0.1510 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 0.8382 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.6844 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 -0.4338 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5736 -1.3248 1.4768 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -1.4506 4.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 -1.3312 6.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 -2.4974 6.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 -2.4799 5.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -1.0942 5.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 2.2546 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 3.5170 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 3.8709 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 2.2399 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 4.6110 3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 3.5219 4.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 4.2571 3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 2.9239 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 1.1981 3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -1.1046 4.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 -1.6870 4.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 1.7207 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0631 1.4460 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4308 -0.7126 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -0.9597 4.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2317 -2.5057 4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9147 -1.3501 6.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 -0.3914 6.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6044 -3.4362 6.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 -2.4099 7.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -3.0195 4.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -2.9636 6.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -0.4768 6.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 24 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03691616 $$$$ ZINC03691641 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -1.9266 -0.9706 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -1.3851 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 -1.2019 -2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.5273 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 0.7865 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.5740 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 1.0496 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -0.2630 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 -1.0567 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -2.3885 0.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -3.0464 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -4.3095 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 -4.4334 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -3.2788 0.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 -5.6524 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -6.5369 2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -7.6667 2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 -7.9278 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -7.0546 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 -5.9194 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 -9.3546 1.3422 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -5.3730 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -5.0984 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -4.1335 2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 -2.8117 2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -2.5193 1.2421 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 0.0758 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 -1.5911 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -1.1011 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -2.4315 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -1.4973 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -1.8224 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 -0.1556 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 1.1975 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 2.6008 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 1.6672 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -0.6718 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -6.3366 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 -8.3506 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -7.2624 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -5.2392 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -5.3492 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -6.3518 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 -6.0339 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -4.6555 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -4.5775 3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 -3.9428 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -2.8855 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 -2.0072 2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 -2.8587 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03691641 $$$$ ZINC03691642 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -0.2236 1.3534 3.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 2.4553 3.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 3.0930 4.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 3.5058 2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 4.2707 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 5.2347 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 5.4364 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 4.6750 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 3.7019 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 2.9239 1.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 3.3921 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 2.3196 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 1.1616 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 1.5278 1.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 -0.2309 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 -0.5029 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 -1.7988 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 -2.8291 1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 -2.5661 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 -1.2716 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -3.8648 0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6802 2.3884 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 3.6474 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1700 4.8307 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8468 5.0645 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 4.7256 0.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 0.5936 3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.7826 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 0.8991 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 2.0261 3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 3.5222 4.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 3.8780 4.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 2.3332 5.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 4.1153 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 5.8318 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 6.1904 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 4.8329 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 0.2999 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5819 -2.0095 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 -3.8424 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 -1.0668 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0322 1.5040 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1500 2.4381 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9833 3.4927 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 3.8532 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9543 4.6218 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4317 5.7239 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 4.4382 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 6.1125 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 4.9351 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03691642 $$$$ ZINC03691645 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -1.9267 -0.9704 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -1.3849 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -1.2017 -2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 -0.5271 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 0.7867 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 1.5742 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 1.0497 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -0.2630 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 -1.0566 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -2.3885 0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -3.0465 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -4.3096 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -4.4335 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -3.2788 0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -5.6525 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -6.5368 2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -7.6668 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 -7.9277 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -7.0548 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 -5.9196 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -9.4814 1.3552 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 -5.3731 1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -5.0983 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -4.1334 2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -2.8116 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -2.5193 1.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 0.0760 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -1.5908 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -1.1009 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -2.4313 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -1.4971 -2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 -1.8221 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 -0.1553 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.1978 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.6011 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 1.6673 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -0.6719 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -6.3363 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 -8.3508 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -7.2628 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -5.2396 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -5.3493 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 -6.3519 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0259 -6.0337 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.6554 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 -4.5775 3.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 -3.9426 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -2.8855 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 -2.0071 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4916 -2.8585 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03691645 $$$$ ZINC03691646 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 6.3564 2.8151 -3.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 2.6069 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9358 1.1301 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 3.4431 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 3.3247 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7114 4.0868 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 4.9746 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 5.1017 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 4.3373 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 4.4639 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 5.6317 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 5.3197 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 3.9216 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 3.4111 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 3.1540 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 3.4349 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 2.7176 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 1.7246 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 1.4374 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 2.1488 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 1.7605 2.2303 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 6.3175 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 7.6484 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 8.4674 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 7.7047 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 6.9128 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.5161 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 2.2102 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2695 3.8672 -3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 2.9059 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 0.9818 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 0.5253 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 0.8311 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4895 2.6329 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7862 3.9890 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6385 5.5688 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 5.7951 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 4.2128 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 2.9349 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 1.1689 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 0.6586 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 6.4612 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 5.9508 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 8.2021 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 7.4565 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 8.6556 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 9.4176 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 7.0401 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 8.4145 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 7.3763 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03691646 $$$$ ZINC03691651 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -0.9745 3.1101 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 2.6520 2.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 3.8453 3.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 1.5938 3.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 1.9147 3.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 0.9443 3.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -0.3500 3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -0.6769 3.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 0.2968 3.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 -0.0304 3.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -0.6593 4.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 -0.7776 3.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.2146 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 0.2374 2.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 -0.1346 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 1.1520 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 2.3656 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6409 3.4160 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5706 3.2040 2.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3280 1.4752 3.0796 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 -1.4085 4.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -2.4490 5.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -1.7651 6.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -0.6916 6.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -1.1089 5.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 2.2600 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 3.5213 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 3.8755 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 2.2409 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 4.6107 3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 3.5189 4.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 4.2564 3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 2.9244 3.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 1.1975 3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -1.1057 4.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 -1.6878 4.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 -0.1623 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 -0.9796 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 2.5090 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5290 4.3921 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2755 3.9002 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7522 -0.6416 5.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 -1.8942 3.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4163 -3.2147 5.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 -2.9102 5.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 -1.3021 7.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9364 -2.5068 7.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.2453 6.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -0.5469 7.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -2.1104 5.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC03691651 $$$$ ZINC03691677 -OEChem-08230709453D 54 57 0 0 0 0 0 0 0999 V2000 3.3297 7.9390 3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 7.5529 1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 8.3565 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 7.8530 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 9.1210 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 9.3987 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 8.4071 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 7.1363 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 6.8542 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 5.5662 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 4.4023 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 3.3845 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 3.9401 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 5.2498 -0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 3.1845 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 2.1851 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 1.4849 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 1.7676 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 2.7599 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 3.4727 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 4.7350 -2.1266 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 4.7362 -3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 1.9236 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4414 1.6963 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5119 1.9464 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 3.3878 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 4.2764 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 7.3665 3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 9.0037 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 7.7219 3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 6.4882 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 8.0814 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 8.1394 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 9.4212 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 9.8974 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 10.3918 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 8.6271 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 6.3624 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 1.9580 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 0.7099 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 1.2123 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 2.9786 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 3.7567 -3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 4.9575 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 5.4950 -3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.6336 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 1.3278 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 0.6694 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5869 2.3833 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 1.2600 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 1.7783 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 3.4404 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 3.7057 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 3.9606 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC03691677 $$$$ ZINC03691685 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -0.2250 1.3563 3.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 2.4583 3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 3.0979 4.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 3.5074 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 4.2726 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 5.2347 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 5.4344 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 4.6733 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 3.7019 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 2.9239 1.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 3.3920 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 2.3195 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 1.1616 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 1.5278 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 -0.2309 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 -0.5026 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6232 -1.7986 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8697 -2.8292 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -2.5662 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -1.2719 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 -3.9812 -0.0315 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.6801 2.3883 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0379 3.6473 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1701 4.8306 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 5.0644 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 4.7255 0.8182 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 0.5975 3.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 1.7857 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.9006 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 2.0290 3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 3.5273 4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 3.8830 4.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 2.3392 5.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 4.1190 3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 5.8317 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 6.1867 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 4.8297 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7384 0.3004 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5813 -2.0093 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 -3.8426 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 -1.0674 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0319 1.5037 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1502 2.4383 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9833 3.4926 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2523 3.8530 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9544 4.6217 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4318 5.7238 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 4.4381 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7765 6.1125 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 4.9350 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03691685 $$$$ ZINC03691687 -OEChem-08230709453D 53 56 0 0 0 0 0 0 0999 V2000 -0.8327 2.8932 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 2.5278 2.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 3.7649 3.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 1.4486 3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 1.7147 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 0.7253 3.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -0.5336 4.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -0.8057 3.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 0.1877 3.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.0838 3.4135 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 -0.6274 4.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 -0.7280 3.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -0.2284 2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 0.1621 2.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 -0.1464 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 -1.4295 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2039 -2.4414 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3136 -3.6185 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5992 -3.7843 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 -2.7733 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 -1.5928 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -0.3195 -0.8690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 -1.2889 4.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 -1.0857 6.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 -2.2619 6.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.3511 5.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -1.0041 5.6615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.0119 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 3.2543 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 3.6738 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 2.1667 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 4.5454 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 3.5045 4.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 4.1259 3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 2.6966 3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 0.9357 3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 -1.3044 4.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -1.7889 4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1643 0.0069 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 0.6878 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7624 -2.3123 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9577 -4.4089 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 -4.7040 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -2.9028 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -2.3533 4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1697 -0.7711 4.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 -1.0282 6.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4885 -0.1607 6.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 -3.1860 6.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 -2.1198 7.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -2.9400 5.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -2.8328 6.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -0.3309 6.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > ZINC03691687 $$$$ ZINC03691722 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 7.5632 1.5833 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 1.1076 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 -0.0386 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 -0.2694 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 0.6636 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 1.9071 -1.0723 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 0.6484 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 1.7681 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 1.3398 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -0.0101 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -0.4175 -0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -0.8451 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 -0.5198 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -1.3452 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 -2.4949 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -2.8216 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -2.0030 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -2.3633 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -2.5695 3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -3.6539 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 2.1378 0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 3.0507 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 4.3737 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 4.1240 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 3.1977 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4857 2.5518 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 1.6791 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 0.8631 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 -0.7585 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -1.1705 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 0.3780 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 -1.0930 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -3.1387 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -3.7200 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.5575 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -3.3753 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 -2.8301 3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.6501 3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 -3.5070 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -3.9145 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -4.4597 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 2.6476 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 2.5937 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 3.2406 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 4.8393 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 5.0381 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 5.0720 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 3.6561 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 3.3882 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 3.3784 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC03691722 $$$$ ZINC03691728 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 0.7064 1.2881 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -0.2034 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -0.8393 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -2.1956 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -2.5892 -0.7006 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -0.9369 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -3.0994 2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 -4.2407 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -4.8015 3.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 -4.0289 4.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -2.9736 3.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -4.2505 5.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -5.5072 5.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -5.7225 7.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -4.6884 8.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -3.4362 7.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -3.2129 6.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -1.8461 6.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -1.3959 6.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 -0.8513 6.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -5.9573 4.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 -5.9160 3.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 -6.5524 2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 -6.2792 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -4.7672 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 1.5089 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.6761 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 1.7582 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -0.2785 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -0.6063 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -6.3152 5.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -6.6994 7.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -4.8594 9.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -2.6307 8.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -1.8869 5.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4254 -2.1047 6.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.3551 8.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 -0.4073 6.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -1.1719 5.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 0.1374 5.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -0.8105 7.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -6.7815 3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -4.8808 3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -6.4679 4.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 -6.1309 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -7.6286 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 -6.7400 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -6.6978 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -4.2849 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -4.5615 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC03691728 $$$$ ZINC03692111 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 5.6824 3.3543 -3.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 2.6069 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 3.4431 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 3.1826 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6767 3.9451 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 4.9750 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 5.2442 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9926 4.4797 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 4.7502 -0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 5.9738 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 5.8035 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 4.4389 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 3.8092 -0.2438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 3.8151 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 4.1154 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 3.5321 -1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 2.6544 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 2.3481 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 2.9259 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 2.5123 1.8831 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 6.9024 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 8.2243 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 8.8634 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 7.9311 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 7.1806 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 4.3025 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 3.5433 -3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 2.7494 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.6587 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 2.4178 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4295 2.3795 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 3.7364 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 5.5691 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 6.0485 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 4.8039 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 3.7647 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 2.2038 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 1.6593 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 6.9794 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 6.6810 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 8.8978 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 8.0345 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 9.0498 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 9.8076 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 7.2337 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 8.5217 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 7.7297 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03692111 $$$$ ZINC03692116 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -2.5690 -4.0142 -2.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 -3.2834 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -3.0392 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 -3.8773 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1526 -3.6502 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 -2.5878 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 -1.7498 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -1.9751 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 -1.1264 -1.1996 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -0.7322 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 0.0914 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 0.1939 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -0.5326 -2.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 1.0025 -3.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.1496 -4.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 -0.6501 -5.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -1.3452 -6.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 -1.2149 -5.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -0.0758 -4.4767 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.7629 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -0.0894 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 0.3003 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 0.0591 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -1.1077 0.8245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -3.4043 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 -4.9681 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -4.1908 -3.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 -3.8933 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 -2.3295 -3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 -4.7082 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9408 -4.3040 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2170 -2.4132 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 -0.9204 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 1.3394 -4.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 1.8674 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.7405 -5.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 -1.9861 -7.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -1.6794 -6.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 1.7524 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 0.8546 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -1.1432 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 0.0807 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 -0.2995 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 1.3551 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 0.9382 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -0.1217 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -1.7976 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03692116 $$$$ ZINC03692152 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -4.3504 -2.9844 -3.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 -2.1000 -3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 -2.5166 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 -3.3875 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 -3.7658 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 -3.2780 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -2.4112 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 -2.0294 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -1.1495 -1.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 -0.5089 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 0.2532 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 0.0658 -2.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -0.7717 -2.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 0.7164 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 2.0726 -4.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 3.1999 -3.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 4.4438 -4.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 4.5615 -4.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 3.4352 -4.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 2.1902 -4.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 0.7758 -5.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 1.1371 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.5690 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 1.1164 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 0.7049 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -0.6182 0.5686 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -2.6830 -4.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 -2.8745 -3.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 -4.0256 -3.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2686 -2.2098 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 -1.0587 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7867 -3.7704 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 -4.4439 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -3.5750 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 -2.0309 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 0.8288 -4.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 0.0936 -5.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 3.1086 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 5.3242 -3.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 5.5337 -4.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 3.5273 -5.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 2.1460 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 1.1631 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -0.5184 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 0.8625 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 0.7199 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 2.2041 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 1.4367 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 0.6666 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -1.1998 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03692152 $$$$ ZINC03692269 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -7.4177 -3.5555 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1992 -3.1471 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0798 -3.5138 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9634 -3.1410 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 -2.4047 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -2.0302 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -2.4066 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 -2.0078 -3.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -1.2786 -1.4639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -0.7423 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -0.0832 -1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -0.2310 -3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -0.9448 -2.8229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 0.3345 -4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 1.7496 -4.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 2.8073 -4.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 4.1052 -4.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 4.3465 -4.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 3.2900 -5.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 1.9906 -4.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 0.6632 -5.4757 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 0.6680 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.0500 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 0.6977 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 0.4586 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -0.8501 0.5059 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2383 -4.5215 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2741 -3.6321 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6220 -2.8085 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 -4.0929 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 -3.4291 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -2.1175 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -2.7210 -3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3868 -2.0024 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9147 -1.0117 -3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 0.3276 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -0.2731 -5.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 2.6194 -3.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 4.9312 -3.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 5.3609 -4.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 3.4787 -5.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 1.7151 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 0.5962 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 -1.0218 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.2210 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 0.2650 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 1.7697 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 1.2413 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.4820 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -1.5163 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03692269 $$$$ ZINC03692429 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -0.3179 4.2717 7.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 2.8664 7.6981 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 2.1120 8.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 2.2460 6.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 2.9628 5.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 2.3522 4.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 1.0150 4.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 0.2995 5.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 0.9126 6.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 0.3561 2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 0.5072 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -0.2629 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -0.8730 1.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 -0.4721 2.7661 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 -1.7479 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 -1.5462 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 -2.4127 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 -3.4752 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 -3.6757 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 -2.8150 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5204 -4.6550 -0.9595 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 -0.4025 -0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 0.9056 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 1.2992 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 0.7685 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 1.3695 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 4.8899 7.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 4.5784 8.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 4.3925 7.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 1.6377 9.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 2.7897 9.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 1.3472 8.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 3.9988 5.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 2.9096 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 -0.7354 5.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 0.3576 7.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -0.7145 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1245 -2.2585 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1613 -4.5057 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -2.9715 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -0.9976 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 1.6558 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 0.8498 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 2.3855 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 0.8769 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -0.3176 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.0496 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 1.4017 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 2.3782 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03692429 $$$$ ZINC03692480 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 2.4190 -0.3629 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 1.1020 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 1.8501 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 1.7854 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 1.7485 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 3.1291 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 3.8488 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 3.1721 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 5.3325 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 6.1442 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 7.4423 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 7.4487 0.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 6.1184 0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 8.5860 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 9.7334 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 10.8546 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 10.8320 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 9.6883 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 8.5659 2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 12.3668 2.4686 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 8.5612 -0.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 8.4392 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 7.7811 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 6.7639 -2.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 5.6824 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -0.7278 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.7134 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -0.7373 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 2.0302 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 1.2733 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 2.8036 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.1929 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 3.6514 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 3.7255 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 9.7501 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 11.7486 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 9.6732 3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 7.6732 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 8.7206 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 7.8294 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 9.4304 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 7.2761 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 8.5458 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 6.3051 -3.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 7.2664 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 5.5170 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 4.7556 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03692480 $$$$ ZINC03692546 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -2.7075 11.1467 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 10.0686 -0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 10.1584 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 8.9556 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 8.9213 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 7.8229 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 6.7466 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 6.7811 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 7.8832 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 5.5634 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 5.5890 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 4.3062 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 3.4951 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 4.3053 0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 2.0959 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 1.4543 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 0.0749 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -0.6679 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -0.0329 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 1.3473 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 2.2154 -2.0063 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 3.8970 0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 4.5567 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 5.8572 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 6.4946 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 6.8085 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 10.9400 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 12.0922 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 11.2099 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 9.2323 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 10.9933 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 10.3166 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 9.7554 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 7.7963 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 5.9463 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 7.9119 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 2.0336 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -0.4244 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.7465 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 -0.6158 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 4.0596 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 4.7808 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 3.8918 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 6.5486 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 5.6396 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 7.4167 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 5.8041 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 7.0711 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 7.6402 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03692546 $$$$ ZINC03693088 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 0.9361 0.0095 2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 1.4678 2.4923 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 2.2991 3.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 2.0657 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 1.2765 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 1.8647 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 3.2392 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 4.0384 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 3.4470 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 5.5158 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 6.2362 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 7.5614 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 7.6726 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 6.3806 0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 8.8692 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 9.8458 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 11.0242 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 11.2325 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 10.2624 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 9.0834 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 7.7606 3.0368 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 8.6129 -0.9899 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 8.3928 -2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 7.6506 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5281 6.6858 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 5.6648 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -0.4042 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -0.2546 3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -0.3979 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 3.3512 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 2.0626 4.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 2.1020 3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.2009 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 1.2475 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 3.6952 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 4.0622 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 9.6839 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 11.7841 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 12.1550 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 10.4279 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 8.7561 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 7.7997 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 9.3553 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 7.0910 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 8.3735 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 6.1664 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 7.2428 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 5.4582 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 4.7431 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03693088 $$$$ ZINC03693154 -OEChem-08230709453D 52 55 0 0 0 0 0 0 0999 V2000 -5.4723 5.6084 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 4.2493 2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 3.9931 3.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 2.7469 4.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 1.7522 3.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 2.0011 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 3.2538 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 3.5110 0.7501 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 2.6738 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 3.2986 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 4.5507 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0191 4.6752 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0245 5.5572 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 5.7180 -2.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 6.6509 -3.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 7.4378 -4.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 7.2823 -3.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 6.3473 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 8.3858 -5.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 9.2160 -5.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 8.5505 -5.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 2.7268 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 1.1984 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 0.6761 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 1.2407 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 1.4048 0.5773 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 0.1888 4.4630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2368 5.5900 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7376 6.3499 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 5.8682 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6549 4.7672 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5016 2.5492 5.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 1.2236 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 5.1097 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 6.7730 -4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 7.8947 -3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 6.2274 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9696 9.7973 -4.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2611 9.8915 -6.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 8.5769 -5.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 7.8868 -6.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 9.5837 -6.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 8.3035 -5.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 3.0465 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 3.0741 -2.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 0.7870 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 0.8959 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -0.4123 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.9837 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 0.5556 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 2.2082 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 0.6877 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > ZINC03693154 $$$$ ZINC03693271 -OEChem-08230709453D 52 55 0 0 0 0 0 0 0999 V2000 1.5289 -2.1424 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -0.6397 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 0.1422 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 1.5266 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 2.1226 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 1.3424 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 -0.0379 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -1.0139 0.1525 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -0.4644 -0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 0.1752 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9705 -0.7697 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -2.0221 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -1.8353 -0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -3.3270 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4404 -4.2858 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -5.4961 -2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 -5.7643 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8449 -4.8116 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2193 -3.5982 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9095 -6.9924 -1.6332 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2346 -7.2304 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2510 -8.0430 -2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 -0.4959 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 0.9253 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 1.9095 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2883 1.8399 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 1.5462 -0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -2.4832 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -2.4516 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -2.5794 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 2.1370 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 3.1993 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 1.8109 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 -4.0794 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -6.2377 -2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7789 -5.0223 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -2.8584 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 -6.3777 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2065 -8.1296 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9621 -7.3611 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 -7.9423 -3.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5671 -9.0198 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 -7.9487 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8995 -0.5858 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9112 -1.2112 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6179 0.9862 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8576 1.1726 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4340 1.6584 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 2.9205 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 1.0539 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 2.7962 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 1.9612 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > ZINC03693271 $$$$ ZINC03693345 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 0.0074 1.2977 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 1.7128 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 1.7537 2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 2.1366 3.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 2.4759 3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 2.4341 2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 2.0588 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 2.0151 -0.1230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 1.4095 2.5806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 1.3511 3.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 0.9856 3.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 0.8114 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 1.0582 1.4671 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 0.4021 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 1.6252 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 2.0234 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 3.1455 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7679 3.8696 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 3.4722 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 2.3463 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 1.8423 -1.4705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 0.8108 4.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 0.4300 5.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 1.6993 6.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 2.5119 5.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 1.6082 4.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 0.2098 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 1.6830 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.7001 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 2.1696 4.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 2.7737 4.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 2.6995 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 -0.2803 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 -0.0962 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7168 1.4579 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9954 3.4564 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 4.7459 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 4.0378 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 1.7448 4.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 0.0208 3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -0.1432 6.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -0.1718 5.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 2.3009 6.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 1.4265 7.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 3.1676 4.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 3.1138 6.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 0.7502 5.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC03693345 $$$$ ZINC03693696 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -7.1636 -4.3256 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -3.5199 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 -3.1461 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 -2.4120 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -2.0408 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1987 -2.4179 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 -3.1564 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3304 -2.0224 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -1.2919 -1.4673 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 -0.7485 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -0.0975 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -0.2553 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -0.9685 -2.8286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 0.3000 -4.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 1.7144 -4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 2.7742 -4.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 4.0716 -4.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 4.3102 -4.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 3.2515 -5.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 1.9527 -5.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.6226 -5.4958 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 0.6551 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 0.0461 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 0.7032 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 0.4661 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -0.8467 0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9537 -5.3883 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2028 -4.0817 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1219 -4.0895 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 -3.4316 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -2.1236 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0688 -3.4503 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 -2.7342 -3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3832 -2.0224 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9158 -1.0246 -3.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 0.2919 -4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -0.3133 -5.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 2.5885 -3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 4.8992 -3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 5.3241 -4.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 3.4380 -5.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 1.7038 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 0.5762 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -1.0254 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.2162 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 0.2767 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 1.7750 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 1.2449 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 0.4975 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -1.5119 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03693696 $$$$ ZINC03693813 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 8.8870 0.9016 1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4746 1.2326 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 0.8158 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 1.1175 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 1.8403 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 2.2523 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 1.9519 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 2.4042 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 2.1481 0.3137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 1.3602 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 2.0333 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 3.2516 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 3.3230 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 4.3059 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 4.0487 -2.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 3.4232 -3.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 3.1869 -4.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 3.5767 -5.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 4.2025 -4.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 4.4437 -3.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 5.2362 -2.7867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5271 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -0.5158 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 -0.0051 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 0.0974 1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1767 -0.0543 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5601 1.6820 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9458 0.8378 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5993 0.2534 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 0.7915 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 2.8104 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6285 1.6370 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 3.3319 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 2.5710 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 4.2710 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 5.2892 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 3.1188 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 2.6978 -4.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 3.3924 -6.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 4.5073 -5.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 1.8901 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 1.8805 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 -0.3778 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -0.3531 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -0.1627 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -1.6058 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 0.9770 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -0.6982 2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -0.6237 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03693813 $$$$ ZINC03694014 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -6.8041 7.4287 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7814 6.1564 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6851 5.3336 1.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 4.1564 2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 3.7982 3.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2280 2.6034 4.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 1.7598 3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 2.1070 2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 3.3046 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 3.6593 1.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 2.9245 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 3.6205 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 4.8117 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 4.8322 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 5.8633 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 6.3355 -1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 7.3133 -2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 7.8259 -3.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 7.3622 -3.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 6.3785 -2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 5.7918 -2.2608 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 8.0111 -4.3491 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 3.1713 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 1.6409 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 1.1704 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 1.6513 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 1.6816 1.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8705 7.9742 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 7.1621 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 8.0563 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7150 5.6109 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 6.4230 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2151 4.4547 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 2.3277 4.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.8274 4.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 1.4461 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 5.9364 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 7.6796 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 8.5911 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 3.5724 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 3.5266 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 1.2893 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 1.2404 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 0.0814 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 1.5758 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 0.9725 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 2.6526 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 0.9431 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC03694014 $$$$ ZINC03694083 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -3.8916 3.0748 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 1.5450 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 1.0545 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 -0.2950 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 -1.1291 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -2.5011 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 -3.0456 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -2.2210 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.8428 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -0.4084 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 0.7069 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 1.8286 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3969 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 3.2433 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 4.3238 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 5.5630 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 5.6719 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 3.9851 0.7886 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 7.0872 0.6160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 0.7142 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -0.5730 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -1.6774 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -1.9362 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -1.7254 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4251 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 3.4404 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 3.4489 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 1.1947 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 1.1794 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 -0.7072 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -3.1496 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -4.1182 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -2.6490 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 4.2081 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 6.4349 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 0.7638 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 1.5768 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -0.3998 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -0.8736 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 -1.3734 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 -2.5924 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -1.2526 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -2.9638 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -1.9883 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC03694083 $$$$ ZINC03694084 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -3.8917 3.0748 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 1.5450 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 1.0545 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 -0.2950 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 -1.1291 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -2.5011 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 -3.0456 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -2.2210 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.8428 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -0.4084 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 0.7069 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 1.8286 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3969 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 3.2434 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 4.3242 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 5.5632 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 5.6719 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 3.9849 0.7891 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 7.2135 0.6481 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 0.7143 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 -0.5730 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -1.6774 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -1.9361 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -1.7254 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 3.4248 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 3.4406 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 3.4489 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 1.1950 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4174 1.1791 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 -0.7072 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -3.1496 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -4.1182 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -2.6490 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 4.2088 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 6.4353 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 0.7639 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 1.5768 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -0.3998 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -0.8736 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -1.3732 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -2.5923 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 -1.2525 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -2.9637 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -1.9883 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC03694084 $$$$ ZINC03694515 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -4.8331 -3.5375 2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -3.1396 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 -3.5115 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2017 -3.1476 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2070 -2.4069 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -2.0370 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 -2.4036 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 -1.2900 -1.4698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -0.7496 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -0.0975 -1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 -0.2539 -3.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 -0.9660 -2.8311 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 0.3020 -4.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 1.7169 -4.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 2.7759 -4.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 4.0736 -4.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 4.3134 -4.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 3.2555 -5.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 1.9563 -5.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 0.6272 -5.4955 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 0.6552 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 0.0458 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 0.7028 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 0.4649 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -0.8477 0.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 -2.0053 -3.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 -2.7639 3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -4.4802 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -3.6562 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 -4.0871 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0771 -3.4391 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -2.1138 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 0.2932 -4.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 -0.3105 -5.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 2.5892 -3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 4.9006 -3.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 5.3276 -4.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 3.4429 -5.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 1.7038 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 0.5770 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 -1.0257 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 0.2160 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 0.2762 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 1.7745 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 1.2439 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 0.4960 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -1.5130 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 -2.7170 -3.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3969 -1.9997 -3.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -1.0087 -3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03694515 $$$$ ZINC03695053 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -8.6679 -3.9038 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 -4.4176 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 -3.4764 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -3.6761 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 -2.8152 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -1.7482 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 -1.5474 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -2.4145 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 -0.8730 1.4255 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -0.2629 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 0.5072 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 0.3562 2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 -0.4719 2.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 1.0143 4.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 0.2999 5.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 0.9152 6.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 2.2426 6.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 2.9581 5.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 2.3505 4.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 3.0817 8.1175 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 1.3697 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 0.7688 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 1.2993 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 0.9056 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -0.4025 -0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8098 -3.8487 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7943 -2.9120 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4032 -4.5846 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1172 -4.4728 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1327 -5.4094 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 -4.5058 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -2.9714 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 -0.7159 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1242 -2.2612 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -0.7347 5.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 0.3611 7.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 3.9938 5.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 2.9098 3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 1.4020 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 2.3784 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -0.3174 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 1.0499 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 2.3856 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.8770 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 1.6557 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 0.8496 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -0.9975 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03695053 $$$$ ZINC03695054 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 10.6817 2.9886 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2093 3.9433 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7104 4.0839 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9036 3.2232 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 3.3492 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 4.3416 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 5.2007 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1446 5.0731 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 4.4720 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 5.6403 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 5.3337 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 3.9369 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 3.4235 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 3.1739 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 3.5689 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 2.8559 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.7472 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 1.3534 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 2.0594 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 1.5150 -1.9448 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 6.3364 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 7.5802 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 8.5299 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 7.8405 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 6.9169 -0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3974 3.3865 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7659 2.8869 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2184 2.0124 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 4.9195 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4936 3.5454 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3485 2.4514 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 2.6764 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 5.9706 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7774 5.7441 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 4.4313 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 3.1614 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.1895 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 0.4895 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 5.9023 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 6.6122 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 8.0821 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 7.2855 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 8.8214 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 9.4182 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 7.2840 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 8.5938 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 7.2678 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03695054 $$$$ ZINC03695059 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -6.7850 -6.1015 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9512 -4.7788 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0095 -3.7526 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 -2.9458 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5616 -2.0050 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 -1.8697 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 -2.6846 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 -3.6202 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 -0.9163 -1.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.1975 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 0.6172 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 0.3829 -2.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -0.5327 -2.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 1.0672 -4.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 0.2825 -4.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -0.7286 -5.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -1.3053 -6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -0.8500 -5.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 0.4381 -4.5674 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 1.5935 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 1.5787 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0490 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 -0.2838 0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -6.4518 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 -6.8436 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0123 -5.9512 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7239 -4.9290 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9781 -4.4284 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4196 -3.0515 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 -1.3756 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -2.5844 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 -4.2518 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 1.1226 -4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 2.0741 -3.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -1.0764 -6.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 -2.1098 -6.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -1.1804 -5.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 2.5707 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 1.6729 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.4634 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 1.2256 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 2.6685 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 1.7297 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 0.9845 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 -0.7979 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03695059 $$$$ ZINC03695093 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -8.5140 2.3906 4.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0655 2.3099 5.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1357 2.6719 4.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 3.9887 3.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9052 4.3237 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 3.3367 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 2.0162 2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6636 1.6867 3.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 3.6733 1.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 2.9100 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 3.5982 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 4.8123 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 4.8547 0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 5.8636 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 6.1192 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 7.0941 -2.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 7.8252 -3.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 7.5798 -3.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 6.6024 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 8.5844 -3.9036 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 3.1205 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 1.5891 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 1.5769 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 1.6519 1.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1865 2.1287 5.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7284 3.4050 4.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6590 1.6955 3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8510 1.2955 5.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 3.0050 6.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1275 4.7559 4.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 5.3524 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.2470 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 0.6592 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 5.5523 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 7.2896 -3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 8.5904 -4.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 6.4111 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 3.4904 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 3.4873 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 1.2302 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 1.2186 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 1.4612 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 0.8847 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 2.5654 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 0.9274 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03695093 $$$$ ZINC03695095 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -3.0123 4.1227 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 3.8667 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 3.1334 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 1.7508 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 1.7870 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.1753 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 3.8445 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.1050 -0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 1.5020 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 0.5654 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 -0.4303 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -0.1110 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -1.6634 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 -2.7800 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -3.0769 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 -4.1007 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1569 -4.8290 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -4.5335 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -3.5118 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -3.1446 0.9768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 0.6190 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 1.4228 -2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 2.9071 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 3.3839 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 2.6555 -1.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 4.6531 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 4.7262 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 3.1712 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 3.2633 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 4.8183 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 1.1981 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 3.7312 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 4.9244 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -1.4479 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -1.9632 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -2.5085 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -4.3320 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -5.6293 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -5.1027 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 1.1031 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 -0.3929 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 1.0956 -2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 1.2632 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 3.0636 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 3.4786 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 3.2035 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 4.4511 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 2.4363 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03695095 $$$$ ZINC03695138 -OEChem-08230709453D 52 55 0 0 0 0 0 0 0999 V2000 -0.1693 0.0241 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 1.5305 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 2.1886 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 3.5718 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 4.2994 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 3.6463 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 2.2581 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 1.5929 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 2.1767 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 1.1871 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -0.0363 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 0.2109 0.6996 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -1.3730 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 -1.6887 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3569 -2.9329 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 -3.8689 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -3.5544 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -2.3130 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3259 -5.1264 1.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6226 -6.1558 2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6378 -5.4166 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1573 1.3924 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 2.7962 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4521 3.7943 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 3.7947 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 3.5384 0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 4.3959 -0.1909 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 -0.3330 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 -0.3181 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 -0.3661 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 1.6231 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 5.3789 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 4.2145 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2652 -0.9604 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2795 -3.1791 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 -4.2830 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 -2.0688 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -6.0801 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 -7.1413 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -6.0120 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9611 -4.5703 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5682 -6.3063 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3603 -5.5893 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 1.2941 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5876 0.6487 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3939 2.8073 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 3.0711 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2369 3.5157 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6528 4.7927 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 3.0171 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 4.7649 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2377 3.9332 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > ZINC03695138 $$$$ ZINC03695189 -OEChem-08230709453D 52 55 0 0 0 0 0 0 0999 V2000 1.1765 7.3898 3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 8.5976 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 9.7879 2.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 10.8970 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 10.8169 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 9.6277 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 8.5146 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 7.3083 0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 7.1602 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 5.8401 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 5.1582 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 6.0426 0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 3.6974 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 3.0121 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 1.6543 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 0.9676 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 1.6425 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 3.0080 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 0.9464 2.1726 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -0.4956 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 1.6582 3.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 5.2385 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 6.1171 -1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 7.2308 -2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 8.0962 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 8.1751 -1.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 12.3916 2.7903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 6.7685 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 7.7127 4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 6.8147 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 9.8530 3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 11.6839 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 9.5645 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 3.5446 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 1.1263 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -0.0954 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 3.5345 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 -0.6717 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -0.9503 3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -0.9375 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 2.1174 3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 0.9551 4.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 2.4318 3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 5.1931 -2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 4.2343 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 5.5102 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 6.5543 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 6.7910 -3.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 7.8524 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 7.6554 -2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 9.0989 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 8.1566 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > ZINC03695189 $$$$ ZINC03695255 -OEChem-08230709453D 52 55 0 0 0 0 0 0 0999 V2000 -2.5338 9.5127 -5.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 8.8150 -4.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 9.1547 -4.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 7.8266 -3.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 7.5875 -3.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 6.6121 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 5.8651 -1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 6.1102 -1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 7.0832 -2.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 4.8150 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 3.5954 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 2.9109 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 3.6802 1.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 4.8629 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 3.3472 2.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 2.1350 2.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1251 1.8097 3.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1213 2.6897 4.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2704 3.8972 3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 4.2308 2.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 5.5500 1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 6.2602 2.3474 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 6.2936 1.9081 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 5.3209 0.4253 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 1.6488 1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 1.5611 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 1.0663 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 1.5779 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 3.1093 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 10.3968 -4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 9.8131 -6.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 8.8472 -5.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 8.4763 -4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 9.0604 -5.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 10.1800 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 8.1664 -3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 6.4271 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 5.5358 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 7.2705 -3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 1.4475 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 0.8673 4.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7844 2.4330 4.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 4.5823 3.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 0.9280 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 0.8659 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 2.5459 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.0237 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 1.4331 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 1.2163 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 1.2160 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 3.4710 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 3.4783 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 29 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > ZINC03695255 $$$$ ZINC03695609 -OEChem-08230709453D 52 55 0 0 0 0 0 0 0999 V2000 0.6750 -0.4958 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 0.9656 2.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 1.6387 3.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 1.7174 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 1.0777 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 1.8183 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 3.1973 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 3.8471 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 3.1021 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 5.3292 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 6.1640 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 7.4514 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 7.4296 0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 6.0920 0.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 8.5484 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 9.8251 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 10.9259 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 10.7580 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 9.4883 2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 8.3829 1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 6.9990 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 7.0895 2.6216 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 6.2591 2.6918 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 6.3638 0.7036 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 8.5851 -0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 8.5494 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 7.8801 -1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 6.7897 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 5.7334 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -0.9122 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -0.8718 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -0.7909 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 2.7180 3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 1.3263 4.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.3726 3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -0.0007 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.3170 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 3.7727 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 3.6012 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 9.9569 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 11.9190 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 11.6205 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 9.3605 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 8.6943 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 7.9855 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 9.5677 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 7.4374 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 8.6287 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 6.3231 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 7.2294 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 5.6399 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 4.7747 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 39 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 29 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > ZINC03695609 $$$$ ZINC03697067 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -2.5287 9.5913 -5.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 8.8166 -4.4075 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 9.0804 -4.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 7.8270 -3.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 7.5775 -3.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 6.6009 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 5.8632 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 6.1186 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 7.0928 -2.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 4.8118 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 3.5980 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 2.9103 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 3.6718 1.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 4.8531 0.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 3.3335 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 4.3198 2.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 3.9837 3.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 2.6666 4.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 1.6816 3.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 2.0126 2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 -0.1182 3.5653 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 1.6520 1.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 1.5769 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 1.5891 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 3.1205 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 10.4781 -4.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 9.8929 -6.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 8.9793 -5.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 8.4512 -5.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 10.1291 -5.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 8.8572 -3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 8.1492 -3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 6.4078 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 5.5515 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 7.2882 -3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6183 5.3487 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1406 4.7505 4.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8148 2.4065 4.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 1.2442 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 0.9276 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 0.8847 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 2.5653 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 1.4612 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 1.2301 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 1.2186 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 3.4907 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 3.4871 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03697067 $$$$ ZINC03697118 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -5.4773 7.9942 -3.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 8.3249 -3.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 9.4350 -4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 7.5816 -3.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 7.8166 -3.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 7.0839 -2.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 6.1173 -1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 5.8712 -1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 6.6091 -2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 4.8295 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 3.6136 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 2.9375 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 3.7085 1.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 4.8836 0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 3.3836 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 4.3794 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7386 4.0565 4.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 2.7429 4.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 1.7483 3.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 2.0664 2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 -0.0466 3.6504 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 1.6812 1.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 1.6000 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 1.0946 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 1.5916 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 3.1230 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 7.2067 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9911 8.8801 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 7.6497 -4.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 9.0649 -5.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 10.1905 -4.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 9.8756 -4.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 8.5741 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 7.2704 -3.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 5.5492 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 6.4246 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 5.4055 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1034 4.8308 4.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 2.4930 5.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 1.2905 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 0.9532 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 0.9136 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 2.5885 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 0.0046 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 1.4643 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 1.2224 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 1.2268 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 3.4919 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 3.4814 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03697118 $$$$ ZINC03804221 -OEChem-08230709453D 48 51 0 1 0 0 0 0 0999 V2000 -1.0165 6.6107 -5.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 6.3770 -4.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 6.5912 -3.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 6.3776 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 5.9452 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 5.7319 -3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 5.9468 -4.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 5.7360 -5.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 5.2635 -3.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 5.6962 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 6.3943 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 6.0492 0.0597 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2555 6.6089 -1.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 6.6395 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 4.5872 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 3.4212 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 1.9989 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 1.1773 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -0.4533 0.0159 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.4051 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 2.0573 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 1.3343 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -0.0535 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -0.7219 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 7.0582 -3.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 5.6902 -6.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 6.9160 -6.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 7.3949 -5.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 4.8352 -6.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9018 6.1273 -3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 4.6630 -4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 4.6615 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 4.6243 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 6.0892 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 6.0451 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 7.4731 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 6.4003 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 7.7219 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 6.2170 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 1.4468 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 3.1365 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 1.8548 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -0.6063 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -1.8016 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 6.1937 -3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 7.6586 -4.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 7.6600 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 3 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03804221 $$$$ ZINC03816751 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -1.6420 -8.1076 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -7.0426 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 -7.3902 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -8.7194 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -9.1150 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 -8.1533 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -6.8227 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -6.3789 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 -5.0387 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -4.1975 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -5.2935 -0.0715 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -2.8126 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -2.1597 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -2.7863 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -0.6833 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3741 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 2.0862 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 1.4170 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 0.0391 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 3.4370 0.0091 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -8.5629 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -9.3876 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 -9.8035 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 -10.6442 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 -9.8195 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 -9.4036 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -7.6932 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 -8.7156 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -8.7263 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -9.4716 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -10.1640 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -2.3127 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5577 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.9003 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 1.9766 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -0.4811 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -7.6727 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -10.2778 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 -8.7887 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1359 -8.9133 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7090 -10.3910 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8613 -10.9405 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 -11.5344 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 -8.9293 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7463 -10.4184 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -8.8161 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -10.2938 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC03816751 $$$$ ZINC03818806 -OEChem-08230709453D 57 61 0 1 0 0 0 0 0999 V2000 -4.1634 4.3215 -5.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 4.0279 -3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 4.7317 -2.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 4.2942 -1.7487 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 3.1695 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 2.6617 -3.4928 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 2.5190 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 1.3718 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 1.0144 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 1.7213 1.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8062 1.1582 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 3.0228 0.6376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2997 3.7410 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 4.1697 2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 2.9850 3.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1248 2.3350 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 2.1550 2.7499 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6545 2.7467 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 0.9191 3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 1.3596 4.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 2.4862 5.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 3.4775 4.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8221 3.8436 5.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 4.3260 7.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 3.1930 7.7705 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0622 2.3238 7.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 2.8210 6.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 3.6212 9.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 4.7521 4.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 3.8988 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 4.9233 -5.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 3.3848 -5.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0890 4.8687 -5.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 5.6493 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 0.7905 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -0.0638 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 1.4120 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 4.6187 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 3.0698 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 4.8880 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 4.6485 3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 0.3477 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 0.2968 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.7120 5.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 4.6373 5.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 2.9669 5.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 4.6354 7.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 5.1719 6.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 1.9550 7.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 3.6625 6.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.9514 9.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 5.5086 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 5.1245 5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 4.5314 3.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 4.7931 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 4.1870 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 3.3404 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > ZINC03818806 $$$$ ZINC03823323 -OEChem-08230709453D 52 54 0 1 0 0 0 0 0999 V2000 -3.0413 2.9543 5.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 1.8735 5.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 0.7893 6.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 2.4988 7.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 1.2610 4.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.7043 3.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 1.1361 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 0.1166 2.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -0.3171 4.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 0.2506 5.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -0.1831 6.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 -1.4129 4.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -1.8597 3.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -0.8907 5.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -2.6008 5.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 1.6073 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 2.5340 0.7875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 2.7701 -0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 1.6307 -1.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5520 0.8945 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 2.0552 -2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 1.2282 -3.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 1.6401 -4.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 3.2416 -3.8006 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 3.2561 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 2.5088 4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 3.3973 6.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 3.7267 4.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 0.0194 7.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 1.2323 7.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 0.3438 5.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 3.2712 6.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 2.9418 7.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 1.7289 7.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 2.4896 3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.3283 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -0.9133 6.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -1.0134 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -2.6522 3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 -2.2317 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.5724 6.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -1.6833 5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -0.0444 5.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -2.9728 4.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -3.3934 5.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -2.2825 6.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 1.4850 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 0.2680 -3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 1.1316 -5.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 4.0224 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 M END > ZINC03823323 $$$$ ZINC03849847 -OEChem-08230709453D 47 51 0 0 0 0 0 0 0999 V2000 -0.6232 1.4596 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -0.0574 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 -0.5014 -1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 -1.8319 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -2.6933 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -4.0310 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -4.5719 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -5.9512 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -6.4441 -2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -5.6004 -3.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -4.2584 -3.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -3.7159 -2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.3266 -2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -1.4129 -3.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -0.2806 -3.0969 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 0.5647 -3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 0.2447 -5.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 1.0109 -6.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 0.5052 -7.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -0.9969 -7.4569 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -0.9523 -5.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -1.7353 -4.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 1.0954 -9.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 2.5607 -8.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 2.6320 -7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 2.3325 -6.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.6873 -3.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 1.9453 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 1.7156 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 1.7983 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -0.3134 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 -0.5432 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -2.2907 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -4.6797 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -6.6169 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 -7.5045 -2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -6.0159 -4.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -3.6157 -4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 0.5432 -9.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 1.0455 -9.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 2.9441 -9.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 3.1552 -8.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 1.8996 -7.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 3.6306 -7.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 2.2512 -5.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 3.1355 -6.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 2.2061 -4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 27 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC03849847 $$$$ ZINC03849849 -OEChem-08230709453D 44 48 0 0 0 0 0 0 0999 V2000 -0.9303 3.0702 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 1.6664 1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 1.2513 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 2.1694 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 1.7648 4.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 0.4253 4.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -0.5405 3.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -0.1215 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 -1.0792 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -2.3961 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -2.8080 3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 -1.9049 4.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 0.0074 6.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.4565 7.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 0.1272 8.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -0.7098 8.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.1809 9.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 -2.0000 9.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -2.1927 7.6818 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 -1.1665 7.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -0.8097 6.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -2.6152 10.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -1.8862 11.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -1.7776 12.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.7882 11.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.6218 9.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 3.5972 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 3.4188 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 3.2656 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 3.2186 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 2.5023 5.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -0.7736 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -3.1314 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -3.8582 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -2.2381 4.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -3.6716 10.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 -2.5090 10.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -2.4497 12.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -0.8892 11.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -2.7569 11.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -1.4305 13.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -0.8150 11.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 0.2177 11.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 0.2692 10.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 26 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC03849849 $$$$ ZINC03854948 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -8.3285 9.5603 3.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0481 8.7405 3.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8965 8.3767 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8007 7.6398 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 7.2535 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 6.5057 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 6.1370 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 6.5247 2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 7.2766 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 5.3959 0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 5.9994 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 5.3445 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 5.9524 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 7.6808 -0.3260 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 7.7658 0.1159 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 5.2098 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.8990 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 3.1668 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 3.8317 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 3.1261 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 1.7419 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0776 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 1.7805 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 0.9572 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 5.0178 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 6.0107 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1858 8.9654 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4441 9.8378 4.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 10.4615 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1090 7.8393 3.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1908 9.3354 3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3037 7.5389 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 6.2050 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0803 6.2388 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 7.5798 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 3.5452 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 3.6490 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -0.0023 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 1.2522 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.7778 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 1.5228 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 0.0033 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 5.9915 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 4.4827 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 4.4425 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 6.1409 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 5.4742 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 6.9874 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03854948 $$$$ ZINC03854949 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 4.2124 -1.4335 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 0.0818 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 0.5589 -0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 1.8765 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 2.7147 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 4.0557 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 4.5689 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 3.7271 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 2.3820 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 4.3032 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 5.6706 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 6.2045 0.2054 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 4.3067 0.2003 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 3.3854 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 2.0615 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 1.4001 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 2.0927 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 1.4182 2.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 0.0589 2.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -0.6335 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 0.0270 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.7289 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 6.6051 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 5.9143 0.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 7.8558 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 7.0037 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -1.9142 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -1.6684 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -1.7973 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 0.5626 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 0.3168 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 2.3159 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 4.6999 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 1.7356 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 3.1532 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 1.9516 3.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 -0.4639 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -1.6938 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -0.7162 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -1.7598 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -0.2574 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 6.3841 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 8.5233 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 8.3673 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 7.5678 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 6.1102 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 7.5163 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 7.6687 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 24 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03854949 $$$$ ZINC03857250 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -0.2559 2.0951 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 0.6185 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 0.1157 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -1.2365 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -2.1102 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -1.5903 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.2373 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -2.5363 -2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -3.7725 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -4.8096 -3.3993 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 -3.4303 -4.6819 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 -2.0907 -3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 -0.8802 -3.7349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 -0.3581 -2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -1.1513 -1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 -0.6178 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 0.6972 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 1.4915 -2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 0.9699 -3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 2.7821 -2.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 3.2550 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -4.1563 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -3.4759 0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -3.7477 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -5.6704 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -1.7645 2.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 2.6027 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 2.2557 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 2.4951 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 0.7893 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 0.1458 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -2.1794 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 -1.2297 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 1.1077 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 1.5867 -3.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 3.1744 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 4.2972 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 2.6539 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -3.9267 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -4.0294 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -4.2537 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -2.6688 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -5.9630 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -6.1777 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -5.9491 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -2.0231 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -2.6519 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -1.0003 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03857250 $$$$ ZINC03857297 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 1.7910 -4.6101 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -3.1246 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -2.3276 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -0.9609 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -0.4053 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -1.2060 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -2.5734 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -0.6291 -0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 0.7425 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 1.5866 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 1.0911 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 1.8501 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 1.3592 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 0.3428 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -0.0864 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -1.1143 2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -1.7216 2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -1.3028 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -0.2720 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -1.9708 1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -2.8449 3.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 3.5698 -0.0017 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 3.3036 -0.4457 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 0.7355 -2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 1.3192 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -5.1145 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 -4.8150 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.9752 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -2.7731 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -0.3352 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -3.2043 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 -1.1290 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 0.3866 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -1.4466 3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 0.0570 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -1.4513 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 -1.9344 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 -3.0098 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -2.4469 4.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -3.5784 3.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -3.3220 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 1.7554 -2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8405 0.1268 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 0.3191 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 1.3178 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 0.7098 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 2.3410 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857297 $$$$ ZINC03857335 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 5.5472 2.5465 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 1.6949 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.2982 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 1.5207 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 0.1246 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.4757 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 0.3140 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -0.4248 -2.3473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -0.6829 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -1.9669 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -2.5957 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 0.0468 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.4001 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 2.0990 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 2.1399 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 1.4460 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 2.1432 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 3.5268 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 4.2207 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 3.5362 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 4.2816 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 5.1486 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9225 3.2885 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 5.1738 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 2.7311 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 3.4962 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 2.0282 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 3.3753 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.5520 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -3.5430 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -0.4841 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 0.3661 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 1.6079 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 5.3006 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 4.0789 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 4.5130 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0493 5.6945 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 5.8561 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 2.6708 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 3.8344 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 2.6529 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 5.8813 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 5.7197 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 4.5561 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03857335 $$$$ ZINC03857351 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 1.4115 1.3592 2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 1.6282 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 2.0767 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 2.3264 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 2.1395 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 1.7037 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 1.4249 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 0.9450 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 1.5312 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.4669 -2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 1.5600 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 1.5609 -3.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 1.6867 -3.8077 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 0.8876 -3.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 1.1155 -3.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 0.3061 -2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 -0.7358 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -0.9710 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -0.1674 -2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -2.1086 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -1.6190 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 1.3639 -5.0077 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 1.2875 -3.8029 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 0.7523 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 2.9912 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 0.3226 2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 2.0223 3.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 1.5382 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 2.2339 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 2.6665 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 2.3318 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -0.0628 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9203 1.9254 -3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4221 0.4832 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -0.3519 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -3.0109 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -2.2808 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -1.8571 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -2.4602 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6413 -1.0445 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -1.9912 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 0.8028 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 1.1879 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -0.2888 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 3.5471 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 3.4283 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 3.0383 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857351 $$$$ ZINC03857441 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 4.4213 -1.9988 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -0.5114 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 0.0153 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 1.3805 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 2.2079 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 1.6808 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 0.3117 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 2.5302 0.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1544 3.8987 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 4.4660 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 3.7073 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 4.1973 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 3.4506 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 2.4408 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 2.2795 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 1.2566 2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 0.3895 2.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 0.5419 1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 1.5606 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 1.7212 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 -0.4077 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 5.9805 0.1593 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 6.1603 0.1444 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 3.8775 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1040 4.7636 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -2.4638 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -2.4138 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 -2.1944 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 -0.6406 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 1.7958 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 -0.1094 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 2.2193 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 2.9549 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 1.1312 3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.4099 3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 2.3776 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 2.1559 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 0.7462 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -1.2559 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -0.7629 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 0.1088 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 4.8927 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6286 3.4685 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 3.2563 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7727 4.7721 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1123 4.3534 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 5.7815 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857441 $$$$ ZINC03857444 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -2.9464 1.1035 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 1.3316 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 1.9790 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0999 2.1878 3.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.7401 3.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 1.0887 2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 0.8887 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 0.1859 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 1.9346 4.8811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 3.1074 5.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 3.3098 5.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 2.9199 4.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 3.1188 4.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 2.7620 3.6584 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 1.4632 3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 1.1107 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 -0.2012 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 -1.1726 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -0.8292 3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 0.4806 3.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -2.4661 1.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9066 -2.7710 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 3.9282 6.1653 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 4.0643 7.0203 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 2.8757 7.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 4.3447 5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 0.1877 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 1.9460 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 1.0119 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 2.3212 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 0.7390 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -0.8921 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 0.4454 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 0.4960 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 1.3014 5.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 1.8651 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 -0.4740 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 -1.5890 4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 0.7467 4.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9225 -2.4429 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5428 -2.2558 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 -3.8466 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 2.7181 7.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1414 3.7472 7.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 1.9967 7.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 4.5109 4.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 5.2140 5.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 4.1907 5.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 24 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 3 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03857444 $$$$ ZINC03857524 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -1.4675 1.4340 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.7927 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -0.5573 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -1.1607 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -0.4085 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 0.9460 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 1.5533 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 1.7419 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 0.9841 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 1.9695 0.1558 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 3.8191 0.1333 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 3.1610 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 3.8789 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 3.6346 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 2.7422 -2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 2.4997 -2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 3.1409 -2.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 4.0232 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 4.2776 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 5.1480 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 5.7654 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -0.5255 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -1.0150 -0.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -1.0400 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -1.0356 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -2.6320 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 1.4553 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 2.4524 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 0.8583 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -1.1471 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 2.6078 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 2.2429 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 1.8101 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 2.9491 -3.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 4.5167 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 6.4342 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 6.3356 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 4.9973 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -0.9396 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -0.6815 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -2.1300 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -0.6751 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -0.6675 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -2.1256 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -0.6771 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -3.2004 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -2.9334 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -2.8265 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03857524 $$$$ ZINC03857529 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 6.2890 3.2275 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 1.7283 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 0.9835 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3115 -0.3924 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -1.0339 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -0.2804 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 1.0992 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 -0.9926 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -2.3570 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -3.0562 0.2836 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -1.2623 0.1095 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 -0.1922 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.1332 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 1.7939 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 2.1260 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 2.7888 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 3.1353 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 2.8099 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 2.1424 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 1.7891 -2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 3.1865 -2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -3.1587 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 -2.4176 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 -4.5144 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 -3.3723 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 3.4974 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 3.5917 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 3.6778 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 1.4821 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2213 -0.9641 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 1.6771 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 1.8600 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 3.0420 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 3.6582 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 0.8048 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 2.5306 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 1.7761 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 2.3781 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 4.0959 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 3.3578 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 -2.8829 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -5.0860 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 -5.0630 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -4.3602 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -2.4055 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -3.9225 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 -3.9411 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857529 $$$$ ZINC03857543 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 5.1445 2.1553 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 2.7150 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 1.8842 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 2.3880 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 3.7300 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 4.5693 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 4.0534 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 5.9148 0.5461 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 6.6052 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 5.6734 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 4.3058 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 3.3894 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 2.0653 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 1.4067 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 0.0324 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -0.6272 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 0.0671 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 1.4270 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 2.1010 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 2.1729 4.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 -2.1076 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 4.3124 0.1732 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 6.2093 0.1861 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 6.9958 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 7.8608 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 1.8700 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 1.2796 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 2.9116 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 0.8401 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 1.7436 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 4.6934 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 6.3877 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -0.5106 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -0.4552 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 3.1620 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 2.1616 4.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 1.6930 4.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 3.2037 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -2.6565 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 -2.3667 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -2.3704 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 7.4987 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 7.6672 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 6.0997 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 7.5795 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 8.5311 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 8.3663 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857543 $$$$ ZINC03857580 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -6.1190 -0.7756 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3121 -0.3450 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -1.2103 2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.8242 3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 0.4272 3.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 1.3072 3.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5033 0.9074 2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 2.5467 3.8008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 2.9642 4.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 3.0373 4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 3.4924 5.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 3.9523 7.1401 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 3.5263 6.3901 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 3.5829 5.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 2.5701 4.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 2.3525 3.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 2.5472 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 2.3084 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.8880 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 1.6976 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 1.9267 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.2414 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 1.6320 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 3.3253 6.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 4.9753 5.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0383 -1.2559 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 0.0969 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -1.4793 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -2.1917 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 -1.5050 3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 0.7268 4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 1.5797 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 2.0571 4.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 2.4521 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 1.7750 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 0.1521 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 1.6373 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 1.6047 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 0.6187 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 2.3462 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 1.7460 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 3.3795 6.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 4.0780 7.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 2.3349 7.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 5.1589 4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 5.7257 5.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 5.0334 5.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 3 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857580 $$$$ ZINC03857581 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -2.9353 10.3181 3.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 9.4923 3.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 10.1161 3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 9.3666 3.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 7.9908 3.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 7.3527 3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 8.1175 3.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 5.9921 3.6108 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 5.2717 2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 3.8492 2.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 3.0925 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 4.0781 -0.1375 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 5.9278 0.8386 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 1.5800 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 1.0973 2.4501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 1.7280 3.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 3.0877 3.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 3.7365 4.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 3.0154 6.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 1.6647 6.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 1.0163 4.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 0.8903 7.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 3.7038 7.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 1.0903 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 1.0504 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 10.5644 4.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 11.2370 3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 9.7503 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 11.1935 3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 9.8607 3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 7.4074 3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 7.6323 3.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 0.3486 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 4.7912 4.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -0.0384 4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 0.4851 7.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 0.0731 7.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 1.5525 8.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 3.6508 7.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 3.2106 8.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 4.7479 7.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 0.0005 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 1.4720 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.4495 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.0395 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 1.4002 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 1.4131 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857581 $$$$ ZINC03857663 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 1.3835 -0.9660 6.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -0.0908 5.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -0.3635 3.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 0.3025 3.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.0582 2.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -0.8652 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -1.5380 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.2790 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 -1.1123 0.4901 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -0.3810 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 1.0390 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 1.8037 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 0.8376 -0.2383 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -1.0168 0.0624 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 3.3093 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 3.8427 0.5464 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 3.1733 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 1.7894 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.1050 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 1.8126 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 3.1862 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 3.8707 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 1.0847 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 3.8935 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 3.6841 -1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -2.0150 5.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 -0.7060 7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 -0.8006 6.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -0.3205 4.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 0.9598 5.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 1.0151 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.5781 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.2558 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 -1.7946 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 4.6508 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 0.0324 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 3.7306 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 4.9429 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 0.9515 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 1.6664 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.1096 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 4.9793 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 3.4964 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 3.6210 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 3.2625 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 3.2873 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 4.7693 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 3 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857663 $$$$ ZINC03857664 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -8.1679 7.5168 2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0129 8.4530 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 7.6367 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 7.2519 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 6.5042 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 6.1351 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 6.5238 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 7.2754 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 5.3951 0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 5.9991 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 5.3446 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 5.9525 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 7.6808 -0.3264 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 7.7656 0.1153 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 5.2097 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.8989 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 3.1668 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 3.8317 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 3.1261 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 1.7419 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0776 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 1.7805 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 0.9572 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 5.0176 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 6.0104 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3992 6.8792 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8812 6.8969 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0462 8.1072 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7817 9.0906 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2997 9.0728 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3033 7.5377 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 6.2041 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 6.2392 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0619 7.5795 3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 3.5453 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 3.6490 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -0.0023 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 1.2522 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 0.7775 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 1.5230 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 0.0035 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 5.9912 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 4.4823 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 4.4424 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 6.1407 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 5.4738 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 6.9871 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857664 $$$$ ZINC03857674 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -3.0241 -2.1100 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.2812 -1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -1.4665 -2.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -0.7104 -2.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 0.2380 -2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 0.4272 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -0.3408 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 1.3596 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 1.9816 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 1.3510 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 1.9755 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 3.6973 -0.0236 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 3.7508 0.0692 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 1.2289 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 0.0051 -0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.7548 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.1580 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -0.9191 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 -2.3002 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 -2.9022 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -2.1430 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 -2.8187 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -3.1467 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 2.1172 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 0.8652 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 -1.6008 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 -3.0832 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -2.2455 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -2.2049 -3.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -0.8607 -3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 0.8304 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -0.1976 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 0.2106 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -0.4413 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 -3.9798 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.9739 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 -3.7809 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -2.1900 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 -3.2775 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -2.6538 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 -4.1210 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 3.0254 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9607 1.5790 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 2.3800 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 0.2349 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 0.3261 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 1.7757 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 3 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857674 $$$$ ZINC03857675 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -1.3038 1.6998 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 2.0986 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.7452 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 2.1116 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 2.8227 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 3.1785 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 2.8094 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 3.8815 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 3.2413 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 3.8538 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 3.2094 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 1.4879 0.2666 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 1.4661 0.0890 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 3.9358 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2258 5.2087 -0.2855 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 5.9632 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 5.3647 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 6.1234 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 7.5018 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 8.1037 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 7.3479 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5215 8.0236 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 8.3453 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 4.2031 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4037 3.0724 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 0.7232 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 1.6500 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 2.4379 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 1.1841 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 1.8360 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 3.1043 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 3.0808 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 5.0652 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 5.6456 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 9.1785 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6664 8.2604 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 8.9426 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3158 7.3567 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 8.6142 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 7.7806 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 9.2513 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 3.2560 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5124 4.7276 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 4.8161 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2040 2.8792 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3545 3.5960 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4513 2.1267 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857675 $$$$ ZINC03857703 -OEChem-08230709453D 49 53 0 0 0 0 0 0 0999 V2000 1.1126 6.9874 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 6.9285 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 8.1747 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 5.6789 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9287 4.4831 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 3.2237 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 2.0786 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 0.8062 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -0.3331 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -1.7111 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 -2.6336 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -2.2116 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -0.9179 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.7719 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -3.2154 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -4.4102 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 -5.3431 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -5.0895 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -3.9033 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -2.9655 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -4.0305 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -3.8535 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -2.3989 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.7731 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 1.8735 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 3.0810 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 7.0269 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 7.8777 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 6.0996 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 6.8891 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 8.1328 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 9.0650 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 8.2142 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 5.6744 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 5.6826 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 4.5727 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -4.6072 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -6.2709 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5743 -5.8205 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -3.7109 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -2.0399 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -4.6669 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -4.4558 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -3.9686 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -4.5547 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -2.3784 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -1.9221 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 1.7897 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03857703 $$$$ ZINC03857708 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -0.6860 3.6041 7.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 2.9866 6.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 1.7169 6.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 1.1392 4.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 1.8360 3.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 3.1050 3.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 3.6893 4.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 3.8239 2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 3.0343 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 3.9417 -0.0768 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 5.7917 0.8595 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 5.2153 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 5.9621 3.6224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 5.9406 4.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 6.6037 5.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 6.5743 6.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 5.8969 6.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 5.2416 5.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 5.2601 4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 5.8754 7.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 6.6613 8.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 1.5541 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 1.2619 2.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 1.1242 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 0.7835 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.2439 4.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 4.0817 7.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 4.3488 7.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 2.8283 8.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 1.1698 7.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 4.6811 5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 7.1350 5.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 7.0832 7.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 4.7165 4.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 4.7502 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 7.6937 8.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 6.2641 8.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 6.6258 8.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.5151 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 0.0544 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 1.6708 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 1.3413 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 -0.2858 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 1.0890 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 0.9983 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -0.1723 4.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -0.8226 5.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -0.7373 3.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03857708 $$$$ ZINC03857755 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -3.5628 5.9016 -4.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 6.5035 -3.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 5.4489 -2.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 4.7049 -2.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 3.7379 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 3.5097 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 4.2621 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 5.2291 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 2.5545 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 1.9342 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.5712 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 1.9452 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 0.2191 -0.2022 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.1641 -0.1029 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 2.6676 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 4.0048 -0.7618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 4.7434 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 4.0850 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 4.7962 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 6.1832 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 6.8402 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 6.1280 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 6.8982 0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 8.3213 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 2.7959 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 1.8813 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 5.6134 -4.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 6.6397 -5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 5.0227 -5.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 7.3321 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 6.8665 -4.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 4.8820 -3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 3.1579 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 4.0887 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 5.8140 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 4.3723 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 4.2785 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 7.9189 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 6.6486 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 8.7646 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 8.6817 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 8.6032 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 1.8026 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 3.3166 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 3.3599 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 1.7945 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 2.4031 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 0.8860 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 3 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03857755 $$$$ ZINC03857756 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -8.1566 7.5359 2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9995 8.4694 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 7.6502 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 7.2652 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 6.5157 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 6.1444 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 6.5328 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 7.2863 2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 5.4025 0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 6.0045 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 5.3477 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 5.9536 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 7.6823 -0.3259 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 7.7705 0.1164 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 5.2091 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.8985 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 3.1670 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 3.8348 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 3.1329 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 1.7445 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 1.0775 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 1.7811 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 1.0382 0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 -0.3867 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 5.0163 -2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 6.0083 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3899 6.8992 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8710 6.9151 3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0333 8.1284 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7662 9.1061 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2852 9.0902 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2938 7.5524 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 6.2158 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 6.2462 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0501 7.5900 3.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 3.5439 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 3.6585 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -0.0023 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 1.2526 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -0.7188 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -0.7024 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -0.8259 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 5.9898 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 4.4798 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 4.4421 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 6.1390 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 5.4704 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 6.9848 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03857756 $$$$ ZINC03857868 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -0.6035 -8.3609 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -6.8960 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -5.9490 2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 -4.6073 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -4.2033 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -5.1662 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -6.5046 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -7.5438 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -2.8775 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -2.1625 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -0.7560 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 -0.0109 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 -0.9810 -0.3239 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 -2.8080 0.0910 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 1.4743 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 2.0719 0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.3932 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.0020 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -0.6945 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.0155 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 1.3987 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 2.0924 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 1.7043 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 2.1147 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -8.7559 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -8.4873 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 -8.8989 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -6.2624 3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -3.8699 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -4.8623 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -7.8365 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -8.4168 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -7.1298 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 2.9270 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 -1.7745 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -0.5120 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 1.9434 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 3.1724 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 1.2506 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 2.7749 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 1.2513 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 1.9536 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 3.1847 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 1.6618 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03857868 $$$$ ZINC03858061 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -2.0985 0.6312 -6.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 1.3572 -4.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3625 -3.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -0.2685 -3.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 -1.1801 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 -1.4662 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.8279 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 0.0845 -2.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -2.3671 -0.5435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -2.8632 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -2.1026 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -2.5956 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -4.3259 0.4086 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -4.5987 -0.0775 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -1.7128 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.5056 -0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 0.1285 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -0.5938 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.0428 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.4252 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 2.1522 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.5168 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 2.3278 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 -1.3183 2.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -2.4743 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -0.1181 -6.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 0.1438 -5.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 1.3506 -6.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 2.1065 -4.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 1.8446 -4.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 -0.0465 -4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -1.6722 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -1.0466 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 0.5808 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 -0.7015 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 -0.5322 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 1.9347 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 3.2305 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 2.4817 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 3.2934 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 1.7949 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -2.2160 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 -0.6808 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -0.7770 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -2.7570 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -1.8374 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 -3.3711 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 3 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03858061 $$$$ ZINC03858304 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 0.7512 1.3706 3.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 2.1385 2.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 1.4571 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 2.1523 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 3.5500 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 4.2307 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 3.5210 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 4.2526 3.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 4.2450 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 5.5712 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 6.3308 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 7.6965 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 8.4529 -0.0655 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7367 6.6940 0.1509 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 8.4551 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 7.6546 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 6.2717 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 5.5705 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 4.1987 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 3.5219 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 4.2183 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 5.5872 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 2.1753 -0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5595 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 8.7042 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 9.7936 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 1.2205 4.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 0.4027 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 1.9330 3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 0.3781 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 1.6193 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 5.3094 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 4.4723 3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 5.1845 4.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 3.6302 4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 8.0790 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 3.6630 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 3.6863 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 6.1203 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 1.6611 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 0.5025 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 2.0452 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 9.2895 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 9.2509 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 7.7496 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 9.6142 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 10.3389 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 10.3812 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 3 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03858304 $$$$ ZINC03858305 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 1.2197 -2.1903 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -0.6834 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 0.0048 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 1.3833 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 2.0867 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 1.3841 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 0.0052 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.7540 -2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 3.4506 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 4.1231 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 5.5373 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 6.2422 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 5.2030 0.3010 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 3.4012 0.1062 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 7.7440 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 8.3478 -0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 7.7372 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 6.3513 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 5.7205 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 6.4880 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 7.8683 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 8.4948 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 5.8862 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 6.7366 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 8.2731 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 8.0983 1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -2.5454 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -2.5580 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -2.5576 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -0.5397 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 1.9188 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 1.9200 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -0.9294 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -1.7096 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -0.1721 -3.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 9.1594 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 4.6452 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 8.4600 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 9.5695 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 7.4340 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 7.2936 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 6.1310 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 9.3566 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 7.8239 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 8.0157 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 7.7165 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 7.6493 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 9.1814 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03858305 $$$$ ZINC03858306 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 1.3286 2.0282 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 3.5221 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 4.2162 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 5.5865 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 6.2727 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 5.5699 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 4.1962 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 6.3302 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 7.6960 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 8.4517 -0.0599 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 6.6925 0.1598 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 5.5702 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 4.2440 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 3.5501 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 2.1522 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 1.4582 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 2.1408 2.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 3.5235 2.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 4.2321 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 4.2565 3.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 1.3741 3.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 8.4556 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 7.6509 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 9.7872 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 8.7160 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 1.5341 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 1.7174 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 1.7527 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 3.6820 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 6.1190 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 3.6587 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 1.6183 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 0.3790 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 5.3109 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 4.4743 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 5.1895 4.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 3.6359 4.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 1.2267 4.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 0.4051 3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 1.9361 3.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 8.0709 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 10.3287 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 10.3833 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 9.5983 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 7.7657 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 9.3134 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 9.2544 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03858306 $$$$ ZINC03858327 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -7.0129 8.4530 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 7.6367 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 7.2519 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 6.5042 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 6.1351 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 6.5238 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 7.2754 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 5.3951 0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 5.9991 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 5.3446 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 5.9525 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 7.6808 -0.3264 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 7.7656 0.1153 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 5.2097 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.8989 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 3.1668 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 3.8317 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 3.1261 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 1.7419 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0776 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 1.7805 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 0.9572 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 5.0176 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 6.0104 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8358 7.7860 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7817 9.0906 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2997 9.0728 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3033 7.5377 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 6.2041 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 6.2392 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0619 7.5795 3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 3.5453 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 3.6490 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -0.0023 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 1.2522 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 0.7775 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 1.5230 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 0.0035 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 5.9912 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 4.4823 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 4.4424 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 6.1407 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 5.4738 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 6.9871 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03858327 $$$$ ZINC03858388 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 2.5121 1.0839 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 1.8136 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 3.1876 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 3.8734 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 3.1776 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 1.7942 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.1079 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 1.0457 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 1.8120 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 0.8479 -0.2375 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 -1.0079 0.0614 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -0.3744 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 -1.1073 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -0.8622 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -1.5367 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -1.2795 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -0.3647 3.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 0.3030 3.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 0.0607 2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -0.0946 5.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -1.3607 5.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 0.3174 4.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 3.3177 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 3.8487 0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8862 3.9031 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 3.6939 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.9510 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 1.6643 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 0.1087 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 3.7307 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 4.9455 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 0.0353 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -2.2543 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.7961 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.0153 4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.5819 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.7093 5.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -1.7046 6.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -2.1381 5.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.1416 6.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 1.2662 4.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 0.4274 5.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -0.4479 3.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 4.6565 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 4.9890 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7146 3.5078 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 3.6296 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 3.2715 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 3.2989 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 4.7792 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03858388 $$$$ ZINC03858406 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 2.1947 -0.0192 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 0.5784 -3.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 1.2128 -3.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 0.4946 -4.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 1.0663 -4.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 2.3793 -4.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 3.1002 -3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 2.5125 -3.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 2.9538 -4.5631 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 2.2251 -5.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 1.0109 -4.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 0.2617 -5.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8531 0.9450 -6.5705 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 2.6121 -6.6081 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7967 -0.9976 -4.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 -1.6212 -3.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -0.8133 -2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 0.4869 -3.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 1.2952 -2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 0.8023 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -0.4815 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -1.2926 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -1.0028 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9857 -0.6449 -3.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -1.9684 -5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -0.7746 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -0.4781 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 0.7693 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -0.2102 -4.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 1.3337 -3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 -0.5177 -4.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 0.5033 -5.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 4.1143 -3.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 3.0679 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 -2.5841 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 2.2974 -2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 1.4216 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -2.2934 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -1.5640 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -0.1657 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -1.6557 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7644 -0.1726 -4.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3790 -1.5534 -3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6608 0.0425 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 -2.2216 -6.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6406 -2.8752 -5.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0229 -1.5001 -6.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 3 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03858406 $$$$ ZINC03858407 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -4.0770 12.1762 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 11.6083 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 10.1062 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 9.5023 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 8.1286 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 7.3449 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 7.9631 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 9.3377 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 5.9854 0.1884 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 5.2682 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 3.8453 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 3.0925 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 4.0825 1.9156 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 5.9297 1.4619 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 1.5800 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 1.0814 1.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 1.7153 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 3.0802 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 3.7348 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 3.0127 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 1.6550 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 1.0020 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2873 0.8783 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 1.0803 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 1.0783 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 13.2627 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 11.8963 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 11.7743 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 11.8883 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 12.0103 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 10.1087 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 7.6589 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 7.3650 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 9.8163 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 0.3249 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 4.7958 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7887 3.5105 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 -0.0578 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0384 0.4973 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5125 0.0438 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1569 1.5318 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.0096 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 1.4558 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 1.4388 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 1.4538 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 1.4354 3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.0116 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03858407 $$$$ ZINC03858408 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 2.5494 0.0362 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 1.5153 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 2.1686 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 3.5158 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 4.2069 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 5.5762 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 6.2667 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 5.5715 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 4.1986 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 6.3387 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 7.7042 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 8.4671 -0.0528 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 6.7126 -0.0397 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 5.5840 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 4.2579 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 3.5570 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8089 2.1586 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 1.4574 2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 2.1335 3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 3.5167 3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 4.2325 2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 4.2426 4.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 1.3590 4.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 8.4587 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 7.6466 0.6608 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 9.7874 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 8.7246 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -0.4092 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -0.0552 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -0.4806 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 1.9817 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 1.6042 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 3.6700 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 6.1051 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 3.6673 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 1.6298 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.3778 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 5.3118 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 4.3639 4.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 5.2229 4.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 3.6658 5.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 1.0707 4.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 0.4647 3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 1.9815 4.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 8.0607 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 10.3251 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 10.3890 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 9.5946 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 7.7765 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 9.3275 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 9.2591 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 25 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > ZINC03858408 $$$$ ZINC03858413 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 0.0992 -4.1896 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -2.6826 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -2.0386 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -0.6796 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 0.0216 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 1.4042 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 2.0986 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 1.3899 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 0.0057 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 2.1602 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 3.4932 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.2650 0.3630 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 2.5660 0.0404 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 1.4391 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 0.1417 -0.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -0.3802 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -1.7630 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 -2.2830 -2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.4399 -3.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -0.0701 -3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 0.4651 -2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 4.2052 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 3.4991 -0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 4.2041 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 5.6460 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 -4.3793 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -4.5822 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -4.6808 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -2.4928 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -2.2899 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -0.5178 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 1.9409 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -0.5335 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -2.4218 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -3.3508 -3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -1.8531 -4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 0.5812 -4.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 1.5341 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 3.9971 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 4.7178 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 4.7175 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 3.1761 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 5.6425 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 6.1573 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 6.1647 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 23 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC03858413 $$$$ ZINC03858479 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 3.6965 -4.1089 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 -2.6492 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -1.8618 -0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 -0.5182 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 0.0127 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 1.3796 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 2.2070 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 1.6802 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 0.3097 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 2.5309 0.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 3.8986 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 4.4656 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 3.7071 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 4.1956 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 3.4480 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 2.4410 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 2.2840 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 1.2632 2.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 0.3950 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 0.5434 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 1.5591 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 5.9792 0.1682 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 6.1595 0.1504 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 3.8760 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1121 4.7647 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -4.4793 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -4.7095 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -4.1779 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -2.5801 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -2.2788 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -0.6425 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 1.7973 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 -0.1110 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 2.2207 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 2.9633 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 1.1409 3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -0.4026 3.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 -0.1385 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 1.6738 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 4.8908 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6023 3.4672 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 3.2540 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7962 4.7743 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1196 4.3548 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 5.7822 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 23 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC03858479 $$$$ ZINC03858507 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -4.6220 -3.9532 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 -3.0185 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -2.2814 0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -1.3987 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 -1.2454 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -0.3468 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.4037 -2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 0.2666 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -0.6409 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -0.7852 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 0.0244 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 1.4482 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 2.2956 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 1.4306 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -0.4931 -0.0237 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 3.8030 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 4.2174 -0.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 3.4741 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 2.1032 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 1.3453 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 1.9666 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 3.3275 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 4.0853 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 1.1581 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 4.2546 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 4.4334 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 -4.6450 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 -3.3650 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 -4.5154 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 -2.3266 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7089 -3.6067 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 -1.8274 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 -0.2307 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.1026 -3.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 0.8572 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 4.9989 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 0.2833 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 3.8039 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 5.1470 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 0.7140 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.3683 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 1.8071 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 3.9366 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 5.3409 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 3.8081 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 4.1141 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 5.5195 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 4.1158 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03858507 $$$$ ZINC03858508 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 1.8503 5.6713 3.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 4.1446 3.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 3.5899 3.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 2.2339 3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 1.4557 3.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 0.0755 3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -0.5355 3.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 0.2265 3.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 1.6201 3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 2.3803 3.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 2.6943 4.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 3.4090 4.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 3.7129 5.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 3.1596 7.3345 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 2.2832 6.3204 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 4.4361 5.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8473 5.2786 4.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 4.7787 3.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 3.8747 3.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 3.4027 2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 3.8303 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 4.7159 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 5.1926 2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 3.3296 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 5.3123 7.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8593 3.4168 6.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 6.0945 3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 5.9771 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 6.0299 4.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 3.7860 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 3.8388 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 1.9253 3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.5277 3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -1.6128 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 -0.2537 3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2188 6.1721 4.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 2.7102 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 5.0394 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 5.8828 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 3.9982 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 2.3270 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 3.3015 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7306 5.8405 7.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 4.6854 8.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 6.0351 7.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 2.7909 5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7624 2.7923 6.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8145 3.9412 6.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03858508 $$$$ ZINC03859037 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 2.4953 1.1038 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 1.8254 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 3.1943 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 3.8724 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 3.1741 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.7960 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 1.1172 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 1.0473 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 1.8083 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 0.8450 -0.2560 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -1.0241 0.0107 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 -0.4177 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.1663 0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 -0.9324 1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -1.6209 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -1.3784 2.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -0.4588 3.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 0.2243 3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -0.0082 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -0.2201 4.9603 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 0.8296 5.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -1.0201 5.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 3.3189 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 3.8351 0.6706 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 3.8827 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 3.7352 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 1.0006 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 1.6733 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 0.1155 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 3.7395 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 4.9406 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.0485 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -2.3388 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -1.9071 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 0.9381 4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 0.5227 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 0.4086 6.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 1.2376 6.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 1.6236 5.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -0.8235 4.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 -0.7536 6.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -2.0785 5.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 4.6269 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 4.9707 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7264 3.4983 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 3.5807 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 3.3282 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1791 3.3510 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 4.8228 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC03859037 $$$$ ZINC03859237 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -0.8022 4.5443 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 4.6979 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 3.6030 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 3.7330 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 4.9700 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 6.0742 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 5.9320 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 7.3078 -0.5341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 7.6521 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 6.4289 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 5.1389 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 3.9581 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 2.7134 0.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 2.2865 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 1.0299 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 0.6054 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 1.4191 -2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 2.6617 -2.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 3.1028 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 0.9470 -3.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.8456 -5.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 1.9434 -3.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4632 4.4253 0.0942 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 6.4911 0.0479 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 8.1096 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 8.7755 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 4.1879 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 3.8260 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 5.5081 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 2.6445 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 2.8812 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 6.7803 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 7.9303 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 0.3940 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 -0.3647 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 3.2891 -3.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 4.0742 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 -0.0320 -3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 0.1195 -5.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 0.5251 -5.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 1.8198 -5.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 2.8979 -4.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 1.5571 -4.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 2.0849 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 8.3546 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 8.9910 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 7.3090 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 8.4482 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 9.6561 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1402 9.0225 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 24 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03859237 $$$$ ZINC03859330 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -4.2166 2.4759 2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 2.2421 2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 3.2716 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 3.0658 2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 1.8125 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 0.7775 2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 0.9977 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 -0.5764 3.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 1.6012 2.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 1.9213 3.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 1.8449 3.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 2.1995 4.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 2.7285 6.0598 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 2.5109 5.0717 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 2.1420 4.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 1.1240 3.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 1.0262 2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 1.3477 2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 1.2335 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 0.8075 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 0.5013 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 0.6069 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 0.0470 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 3.5055 4.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 1.7745 6.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 2.2400 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6994 1.8364 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 3.5204 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 4.2385 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 3.8701 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 0.1981 2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 -0.6107 4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 -0.7510 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -1.3468 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 0.5264 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 1.4737 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 0.7143 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3825 0.3644 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 -1.0386 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 0.5000 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 0.3512 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 4.2618 5.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 3.4623 4.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 3.7638 3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 0.8010 6.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2477 1.7335 6.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 2.5270 6.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03859330 $$$$ ZINC03859376 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -7.1251 0.5066 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2268 1.4483 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 2.8000 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 0.8504 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 0.5728 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 0.0249 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.2498 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 0.0291 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 0.5814 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -0.7922 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0036 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -0.4438 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 0.3561 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 2.0395 -0.0285 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 1.7831 -0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -0.1630 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 -1.4913 0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -2.3997 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -1.9363 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -2.8211 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -4.1820 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 -4.6467 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -3.7650 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.7913 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -0.2658 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1882 -0.4564 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 0.3664 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1221 0.9390 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 1.5885 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4983 3.4709 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1353 3.2325 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 2.6598 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 0.7855 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 -0.1918 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 -0.1840 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 0.8009 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -1.7358 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 -2.4537 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -4.8825 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -5.7100 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1347 -4.1383 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 0.4105 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 1.7768 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 0.8666 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 -0.9428 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 0.7209 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 -0.6489 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03859376 $$$$ ZINC03859400 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -1.0171 -0.2725 -3.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 0.1163 -3.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 0.0324 -4.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 0.3918 -4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 0.8425 -3.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 0.9122 -2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 0.5566 -2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 1.3815 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3723 1.4649 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9754 2.0463 0.5351 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 2.2344 1.4844 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 1.6835 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 1.5689 0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 1.7758 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 3.0516 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 3.2514 2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 2.1947 3.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 0.9308 3.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 0.7146 2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 -0.6627 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 1.0890 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4886 1.2504 -3.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4808 2.0023 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7022 -0.3671 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 0.6009 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.6554 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -1.0442 -4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -0.3174 -5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 0.3214 -5.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 0.6219 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 3.8769 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 4.2348 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 2.3575 4.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 0.1116 3.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -0.7807 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 -1.4118 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -0.7917 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9059 1.6361 -4.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1096 1.7368 -3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0476 1.8812 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1595 3.0394 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8267 -1.0160 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2699 -0.4852 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3294 -0.6375 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03859400 $$$$ ZINC03859406 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -2.4708 2.9843 -2.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 1.9065 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 2.2003 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 2.8970 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 3.1673 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 2.7420 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 2.0445 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.7621 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 1.0681 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -0.2565 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 -1.0863 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -2.4557 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -3.1119 -0.2878 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -1.2894 -0.1231 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -3.2683 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8585 -2.5116 -1.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 -1.2028 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 -0.4434 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 0.8700 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 1.4326 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4253 0.6817 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2732 -0.6260 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4771 -1.4263 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 -4.5758 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 -3.5844 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 2.9902 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 3.9586 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 2.7718 -3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.9006 -3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 0.9321 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 3.2328 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 3.7134 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 2.9568 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 1.7130 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7017 -2.5344 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 1.4488 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 2.4562 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4107 1.1234 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8929 -1.9445 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2287 -0.7570 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1804 -2.1561 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 -5.1428 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 -5.1633 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 -4.3527 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 -2.6541 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2287 -4.1712 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -4.1533 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03859406 $$$$ ZINC03859461 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 1.5689 -4.5384 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -4.7416 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -5.1659 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2691 -6.5045 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -6.8959 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 -5.9490 2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -4.6071 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -4.2033 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -2.8775 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -2.1598 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -0.7530 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -0.0052 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 -0.9719 -0.2851 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -2.8013 0.1192 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 1.4802 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 2.0746 0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0021 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -0.6975 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 0.0098 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 1.3929 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.0895 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 1.7110 -2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 2.1232 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 -4.2315 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 -3.7663 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -5.4726 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 -5.5137 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 -3.8074 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 -7.2493 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -7.9456 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -6.2623 3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -3.8696 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 2.9293 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -1.7775 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -0.5200 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 1.9355 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 3.1695 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 1.2595 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 2.7817 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 1.2561 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 1.9616 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 3.1933 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5563 1.6727 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03859461 $$$$ ZINC03859485 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 3.0623 2.4652 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 2.0977 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 1.3677 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -0.0110 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 -0.6832 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 0.0212 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 1.3996 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 2.0866 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 3.4504 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 4.1067 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 5.5200 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 6.2088 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 5.1487 -0.2639 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 3.3606 -0.0891 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 7.7109 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 8.3257 0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 7.7367 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 6.3534 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 5.7438 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 6.5270 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 7.9007 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 8.5105 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 5.8814 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 8.2147 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 8.0794 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 2.9932 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 3.1071 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 1.5570 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 1.4558 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 3.0058 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 -0.5676 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -1.7631 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -0.5106 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.9477 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 9.1310 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 4.6704 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 8.5043 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 9.5834 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 5.8162 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 6.4808 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 4.8801 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 9.2985 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 7.7574 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 7.9472 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 7.7157 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 7.6223 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 9.1629 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03859485 $$$$ ZINC03859517 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -2.5100 0.9594 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.7418 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.0750 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 1.7758 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.1626 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 3.8299 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 3.1256 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 5.3435 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 5.9527 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 7.6813 -0.2604 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 7.7649 0.1734 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 5.9978 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 5.3935 0.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 6.1324 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 6.5116 2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 7.2583 2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 7.6324 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 7.2623 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 6.5196 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 6.1611 -1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 7.6673 3.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 5.2110 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 3.8916 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 5.0390 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 6.0029 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 0.7732 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 1.5302 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 0.0089 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -0.0049 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 1.2460 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 3.6500 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 6.2207 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 8.2167 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 7.5582 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 5.3535 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 8.6302 4.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 7.7503 4.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 6.9172 4.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 3.5302 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 6.0191 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 4.5045 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 4.4709 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 6.1207 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 5.4671 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 6.9852 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC03859517 $$$$ ZINC03859556 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -6.2125 0.1689 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 0.8030 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 1.0952 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 1.6758 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 1.9691 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 1.6751 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 1.0905 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.5438 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 1.7831 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 2.2555 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 1.4856 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -0.2061 -0.0005 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.0047 0.0323 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 2.0671 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 3.3444 0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 4.2131 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 3.7485 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 4.6235 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 5.9848 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 6.4545 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 5.5824 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 6.1147 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 6.9536 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 1.0933 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 2.2917 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9719 0.9482 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -0.4520 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3982 -0.4482 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 0.8682 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 1.9039 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 1.9026 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 0.8601 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 3.1990 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 4.2485 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 7.5169 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0304 6.1744 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 7.1078 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 5.4468 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 7.1290 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 6.5364 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 7.8961 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 0.1443 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 1.5123 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 0.9297 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 2.9829 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 2.7115 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 1.3407 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03859556 $$$$ ZINC03859572 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 3.0687 2.4790 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 2.1102 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 1.3736 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 -0.0052 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -0.6835 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 0.0150 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 1.3935 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 2.0865 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 3.4504 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 4.1067 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 5.5200 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 6.2088 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 5.1487 -0.2639 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 3.3606 -0.0891 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 7.7109 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 8.3257 0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 7.7367 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 6.3534 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 5.7438 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 6.5270 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 7.9007 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 8.5105 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 8.7429 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 8.2147 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 8.0794 -1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 3.1169 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 1.5711 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 3.0118 -3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 1.4724 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 3.0182 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 -0.5572 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -1.7634 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -0.5216 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 1.9369 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 9.1313 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 4.6704 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 6.0643 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 9.5835 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 9.0360 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 9.6348 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 8.1670 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 9.2985 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 7.7574 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 7.9472 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 7.7157 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 7.6223 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 9.1629 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03859572 $$$$ ZINC03859763 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 0.5561 3.6267 -1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 2.1221 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 1.4093 -2.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 0.0550 -2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -0.5746 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -1.9530 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -2.6926 -2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -2.0666 -3.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -0.6851 -3.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 -2.8302 -4.9146 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -4.1932 -5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -4.8692 -3.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 -4.2035 -2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -4.7963 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -4.1381 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -3.1475 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -2.3546 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -1.3555 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -1.1360 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -1.9198 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -2.9194 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 -0.0421 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -6.5710 -1.3608 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -6.5858 -3.4509 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -4.1352 -5.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -4.9806 -6.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 3.8979 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 3.8837 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 4.1704 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.8510 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 1.8651 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 0.0127 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 -2.4474 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -0.1879 -4.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -2.4632 -5.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 -2.5248 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -0.7426 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 -1.7453 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -3.5276 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 0.9049 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -0.2767 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8986 0.0368 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -5.1474 -5.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -3.6478 -6.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -3.5692 -4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -5.0154 -5.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -4.4921 -7.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -5.9953 -6.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03859763 $$$$ ZINC03859765 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -6.5834 7.6770 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 7.2580 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 7.6215 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 7.2416 2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 6.4929 2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 6.1266 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 6.5142 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 5.3906 0.5084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 5.9971 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 5.3449 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 5.9557 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 7.6841 -0.2707 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 7.7645 0.1850 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 5.2154 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 3.8985 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 3.1667 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 3.8316 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 3.1258 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 1.7416 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 1.0774 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.7804 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 0.9569 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 5.0373 -2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 6.0123 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3548 6.9129 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0421 8.6223 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0727 7.7989 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 8.2043 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 7.5285 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 6.1934 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 6.2316 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 3.5404 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 3.6487 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -0.0025 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 1.2520 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 0.7758 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 1.5233 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 0.0038 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 6.0155 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 4.5038 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 4.4658 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 6.1345 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 5.4775 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 6.9925 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03859765 $$$$ ZINC03859770 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 2.1181 1.9532 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 1.7309 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 1.0089 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -0.3369 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -1.0152 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 -0.3391 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 1.0142 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 1.6938 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 1.7326 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 0.9387 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 1.8765 0.9965 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 3.7548 1.0280 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 3.1536 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 3.9088 0.8403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 3.8220 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 3.0440 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.9565 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 3.6449 -2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 4.4212 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 4.5145 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 3.5489 -3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 -0.5725 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -0.9997 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -1.1390 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 -1.0793 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 0.9940 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 2.5977 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 2.4262 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 2.6939 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 1.1318 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -0.8638 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -2.0653 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 2.7445 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 2.5099 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 2.3528 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 4.9556 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 5.1210 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 4.2799 -4.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 3.7507 -3.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 2.5468 -3.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -1.7316 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -0.8122 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -2.2280 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -0.7805 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 -0.6782 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -2.1683 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8219 -0.7524 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 23 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03859770 $$$$ ZINC03859794 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -3.4116 0.8970 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 0.1597 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.0959 -0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 0.6181 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -0.7424 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -1.2428 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -0.3782 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 0.9855 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 1.4914 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 1.9165 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 1.3212 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2942 2.4886 0.1152 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0775 4.1897 0.1347 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 3.3164 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 3.8807 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 3.5409 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 4.0223 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 3.6747 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 2.8560 2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 2.3715 2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 2.7100 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 1.4762 4.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -0.1724 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 -0.8591 0.4832 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -0.5489 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 -0.5853 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 1.6984 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 1.3191 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 0.1986 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.5832 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -0.3367 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 -1.4174 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -2.3027 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 2.5518 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 4.6641 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 4.0457 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 2.5909 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 2.3341 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 2.0870 4.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 0.8368 4.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 0.8574 3.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -1.6360 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -1.6268 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 -0.0383 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -0.2497 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -0.3121 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -0.0747 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -1.6634 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 24 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03859794 $$$$ ZINC03859959 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -0.4385 5.7117 5.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 5.1176 5.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 5.8601 6.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 5.3236 6.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 4.0416 5.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 3.2870 5.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 3.8365 5.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 2.0199 4.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 1.3538 4.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 1.7888 3.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.1012 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -0.4050 3.1566 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.2354 4.7334 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 1.5944 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 3.0627 1.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 3.7231 1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 3.1490 2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 3.8169 3.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 5.0558 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 5.6179 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 4.9611 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 6.9612 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 1.0565 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 1.1105 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 5.4845 6.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 6.7925 5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 5.2878 4.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 6.8631 6.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 5.9090 6.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 3.6228 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 3.2586 4.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 3.5685 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 3.3767 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 5.5844 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 5.4102 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 6.8209 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 7.4820 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 7.5521 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -0.0333 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 1.4065 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 1.4130 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 0.0208 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 1.4948 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 1.4712 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 3 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03859959 $$$$ ZINC03859960 -OEChem-08230709453D 44 47 0 0 0 0 0 0 0999 V2000 -1.3029 1.6961 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 2.0968 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 1.7453 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 2.1135 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 2.8246 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 3.1786 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 2.8076 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 3.8815 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 3.2413 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 3.8568 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 3.2106 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7776 1.4870 0.2704 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 1.4669 0.0972 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2974 3.9121 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 5.2406 -0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 6.0023 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 5.3698 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 6.1072 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 7.4900 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 8.1220 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 7.3876 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 9.6275 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 3.0961 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 4.0605 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 0.7190 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 1.6466 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 2.4330 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 1.1846 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 1.8394 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 3.1077 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 3.0775 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9374 5.5854 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 5.6097 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 8.0765 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0572 7.8907 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 9.9764 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 9.9597 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 10.0354 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 3.6090 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4545 2.1106 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1391 2.9875 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 4.6380 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7082 3.0736 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5948 4.5757 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03859960 $$$$ ZINC03860004 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 -3.0598 2.4844 8.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 3.7450 8.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 3.5115 8.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 3.0789 6.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 2.8035 6.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 2.3580 5.7445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 3.0039 4.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 2.4537 3.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 3.1088 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 4.3144 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 4.8677 3.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 4.2167 4.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 4.9767 0.9052 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 4.3498 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 6.2963 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 3.1760 8.3970 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 3.7566 9.3875 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 2.8512 5.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 2.1574 4.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 1.9306 3.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 2.3974 3.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2377 3.0972 4.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 3.3342 5.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 4.0558 6.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 1.2507 2.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 1.1486 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 4.9168 9.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 2.2494 9.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1344 2.6542 8.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 1.6517 8.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 1.5171 3.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 2.6845 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 5.8069 3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 4.6455 5.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 3.6762 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 3.7858 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 5.1210 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 6.6122 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 6.2429 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 7.0157 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 1.7979 4.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 2.2126 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 3.4571 4.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 4.7533 6.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 0.5144 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 0.7123 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 2.1413 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 5.8149 8.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 5.0836 9.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 4.6867 10.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 3 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC03860004 $$$$ ZINC03860064 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 3.6661 2.6167 -4.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 3.0862 -3.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 2.5216 -3.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 2.8415 -2.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 2.3262 -2.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 2.6518 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 3.4943 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 4.0105 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 3.6822 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 3.8162 0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 3.2181 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 1.8104 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 1.1795 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 2.3104 -0.0794 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 4.0466 -0.0699 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 -0.3208 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 -0.9686 -0.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -0.4531 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 0.9118 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 1.4457 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 0.6045 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -0.7512 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 -1.2856 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -1.6567 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4101 -0.7507 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4552 -0.7255 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 3.0473 -4.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 1.5291 -4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 2.9391 -5.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 4.1738 -3.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 2.7638 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 1.6727 -3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 2.2536 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 4.6653 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 4.0804 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -1.7466 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 2.5047 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0078 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -2.3456 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -1.7247 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -1.2508 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -2.6496 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2911 -0.2608 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 -1.8319 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -0.4657 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 -0.4225 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5839 -1.8067 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3393 -0.2355 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 3 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03860064 $$$$ ZINC03860065 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -3.2211 13.5508 1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 12.0251 1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 11.4661 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 10.1102 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 9.5038 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 8.1296 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 7.3472 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 7.9634 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 9.3382 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 5.9857 0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 5.2687 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 3.8452 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 3.0925 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 4.0823 1.9158 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 5.9297 1.4629 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 1.5800 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 1.0813 1.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 1.7152 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 3.0803 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 3.7350 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 3.0130 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 1.6554 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 1.0023 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2879 0.8790 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 1.0803 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 1.0783 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 13.8442 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 13.9180 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 13.9772 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 11.7317 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 11.6579 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 10.1092 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 7.6588 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 7.3638 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 9.8151 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 0.3251 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 4.7961 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 3.5110 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -0.0573 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 0.4979 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 0.0446 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1573 1.5327 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.0096 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 1.4558 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 1.4387 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 1.4538 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 1.4354 3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.0116 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03860065 $$$$ ZINC03861817 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 0.9124 2.1105 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 3.4913 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 4.1624 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 3.4523 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 2.0713 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3955 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -0.1057 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.1973 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -2.9230 0.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4951 -3.8148 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -2.9992 -0.9679 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1738 -3.9453 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -2.2113 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -2.4779 -2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -3.2886 -3.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0941 -3.4591 -4.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 -2.8449 -3.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -3.4614 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 -2.4093 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1983 -2.1891 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -2.9883 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -2.0697 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 5.8982 0.0609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.5872 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 4.0479 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 3.9784 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 1.5176 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -0.4772 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -2.6144 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -1.1462 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -2.5207 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 -3.0273 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -1.5288 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -3.7292 -4.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -4.0419 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1196 -1.7695 -3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -3.0354 -3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1347 -4.2729 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 -3.8517 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7616 -1.8350 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 -1.4361 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 -3.4350 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 -3.7760 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 -1.4277 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -1.4551 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03861817 $$$$ ZINC03862975 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 -1.5771 6.1916 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 5.4987 -2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 4.2183 -2.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 3.5855 -3.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 4.2261 -4.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 5.5008 -4.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 6.1370 -3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 7.7374 -3.6773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 3.5692 -1.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 2.2228 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 1.5720 -2.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 1.5261 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 0.7822 -0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8970 0.7977 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.0035 -0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2480 -0.5159 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 -0.7121 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -2.2262 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -2.7935 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -3.3641 -1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -3.4458 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -2.7518 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -2.4310 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -1.1834 2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.0672 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 0.7828 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 6.7564 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 6.8711 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 5.4485 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 2.5915 -3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 3.7324 -5.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 6.0010 -5.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 4.0882 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 2.0196 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -0.4456 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -0.4055 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -2.4396 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -2.6818 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -2.7289 -3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -3.7742 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -2.9532 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -4.4916 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -3.4115 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.8295 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -3.2300 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -0.9546 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 0.5561 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -0.4885 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 0.3665 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 1.8048 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03862975 $$$$ ZINC03862978 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 2.6187 -0.9059 6.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 -1.4229 4.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -1.1608 3.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -1.6441 2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -2.3743 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -2.6341 3.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -2.1588 4.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -2.4869 6.5036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -0.4160 3.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 0.2682 2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.1828 1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 1.1393 2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 1.5676 1.2596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1722 2.5641 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 0.5244 2.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4003 0.8362 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 -0.9346 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -1.0268 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -1.6811 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -2.0222 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -1.7591 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -0.2506 -2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 0.0376 -3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 0.8931 -2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 1.5974 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 1.0945 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 -1.6465 6.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -0.7192 6.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 0.0220 6.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -1.4455 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -2.7468 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 -3.2093 3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.3920 4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 1.8510 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -1.5095 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -1.3426 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -1.6176 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -0.0248 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -1.8695 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4016 -2.4921 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -2.1875 -3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -2.2172 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 0.2545 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 0.1108 -3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -0.4636 -3.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 1.0944 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 1.3932 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5752 2.6711 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 0.0051 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 1.4893 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03862978 $$$$ ZINC03862984 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 1.0901 -1.8988 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -0.5406 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.0032 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.2484 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 1.9557 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 1.4190 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.1716 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -0.4988 1.2771 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.7214 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.0692 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.1435 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -0.8466 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -0.7826 -0.9251 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2107 -1.6814 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -0.0485 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8815 1.0389 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.6310 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3535 -0.7478 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1885 0.4901 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8570 1.0019 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7863 0.3572 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1866 1.3459 -2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4389 0.5886 -3.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 0.4262 -3.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.9973 -2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 0.0689 -2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -2.6649 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.9409 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -2.0730 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 1.6666 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 2.9290 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 1.9739 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.6888 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -1.7871 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -1.6184 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 0.0250 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1091 -0.8521 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9136 -1.6221 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2350 0.9569 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4578 1.8873 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 -0.5329 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7893 0.0770 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9859 1.9273 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 2.0168 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 0.1795 -4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -0.1169 -4.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 1.9811 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0769 1.0877 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 -0.5821 -2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 0.6648 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03862984 $$$$ ZINC03863416 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 1.3119 1.8662 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 1.1590 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0036 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -0.4523 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 0.2593 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 1.4179 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -0.3004 -1.7291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -0.7214 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -2.0647 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -2.6591 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -2.8431 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -3.7137 1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2265 -3.6813 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -4.3467 -0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2536 -4.7681 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -5.2088 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -5.9309 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 -7.2837 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -8.1896 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 -7.9178 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 -7.8294 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -6.8869 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 -5.8065 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5963 -5.3358 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -3.8625 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 2.7705 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.5126 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -1.3560 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 1.9726 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -0.2523 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -2.3731 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 -5.8981 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 -4.4893 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -6.0236 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -5.3802 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -7.6033 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -9.1752 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -7.0166 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -8.7570 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -8.8237 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -7.5894 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0444 -7.1255 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 -5.1115 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -5.3490 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 -5.9841 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -3.6230 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -3.1466 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03863416 $$$$ ZINC03867345 -OEChem-08230709453D 48 52 0 0 0 0 0 0 0999 V2000 7.0379 0.7455 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -0.1178 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 -0.8738 -2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 -1.6662 -2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 -1.7035 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -0.9346 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 -0.1508 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -2.5525 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 -3.9328 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -4.7212 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -4.1572 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -2.8527 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.9652 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.5343 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 -0.2155 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -1.7711 0.3246 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 1.2720 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.8420 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7621 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 -6.1965 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 -6.7874 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -8.1634 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -8.9579 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -8.3807 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -7.0017 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -6.4339 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -8.7361 -2.9485 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 -4.5832 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 1.7370 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6311 0.8299 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6423 0.2939 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 -0.8440 -3.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -2.2559 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -0.9562 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 0.4415 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 1.6674 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 1.5052 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 2.8021 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 1.9297 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 0.6557 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 1.0179 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -6.1707 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 -10.0329 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -9.0050 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 -6.3008 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -4.6423 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -3.9906 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -5.5873 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC03867345 $$$$ ZINC03890804 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 -5.3632 2.6943 3.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 1.6951 2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 1.1713 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 1.6501 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 2.6506 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 3.1733 3.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 3.2476 2.7035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 1.1216 0.8291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 1.6880 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 2.5974 -0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 1.1914 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 1.8738 -2.5262 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3174 2.6823 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 0.4570 -2.4859 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2734 0.3335 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -0.6895 -2.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -2.0175 -2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 -2.4932 -4.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -2.5221 -5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -2.0747 -4.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -0.8854 -5.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -0.1665 -5.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 0.9701 -4.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 1.5641 -4.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 2.0320 -2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -0.0828 0.3857 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1450 3.1019 3.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6675 1.3236 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 3.9538 4.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 0.3479 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 0.8552 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.5261 -3.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -0.7212 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -2.7610 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -1.8833 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -2.8183 -4.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -2.8740 -6.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -1.7769 -3.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -2.8950 -5.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -1.2429 -6.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 -0.2001 -5.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -0.5887 -5.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 1.4835 -4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 2.4133 -5.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 0.8110 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 3.0800 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 1.4310 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03890804 $$$$ ZINC03890811 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 -3.8686 2.5417 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 3.3025 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 2.7833 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 1.4952 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 0.7316 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 1.2595 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 -0.8810 0.9871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 1.2576 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 2.0439 1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 0.6068 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -0.4006 2.2662 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0256 -1.2556 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 0.9793 2.3318 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6371 1.6955 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 1.0525 2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 0.0745 3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 0.8199 4.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 0.2495 5.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 -1.1528 5.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -1.1187 6.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -2.2649 5.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -2.0421 5.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -0.6392 4.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -0.6705 3.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 3.7398 -1.0535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 2.9500 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 4.3037 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 0.6683 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 0.3924 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 0.4147 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 0.7883 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8997 2.0655 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -0.3937 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 -0.6929 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 1.8241 4.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1262 0.7849 6.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9522 -1.7570 6.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -1.5880 4.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.1761 6.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -1.2086 7.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -3.2698 6.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -2.8637 4.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -0.0316 4.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -0.2093 5.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 0.0951 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -1.6506 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03890811 $$$$ ZINC03892461 -OEChem-08230709453D 53 56 0 0 0 0 0 0 0999 V2000 1.6621 6.4102 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 5.2715 -2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 5.1634 -3.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 3.9479 -3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 3.3686 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 4.1770 -1.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 3.9153 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 3.1420 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 1.7598 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.0505 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 1.7233 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 3.1054 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 3.8147 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 2.0605 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 3.4116 -4.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 4.1037 -5.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 3.0201 -6.6369 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 1.7631 -5.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 2.2588 -4.3757 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6271 0.6040 -5.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -0.5129 -5.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -0.5310 -6.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -1.5190 -5.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -2.8874 -5.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 -3.6384 -5.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 -2.6734 -4.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 -1.7325 -5.7479 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 7.1788 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 6.8337 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 6.0417 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 5.8720 -4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 4.8614 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 3.3337 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 1.2342 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -0.0294 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 1.1691 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 3.6311 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 4.8946 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 1.2459 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 1.9035 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 2.0858 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 5.0460 -5.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 0.4699 -6.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 -0.8091 -7.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -1.4715 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -1.2867 -5.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -3.4774 -5.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 -2.7875 -6.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -4.0695 -4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -4.4361 -5.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -2.1155 -3.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 -3.2655 -4.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4100 -1.9318 -6.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > ZINC03892461 $$$$ ZINC03896884 -OEChem-08230709453D 47 51 0 0 0 0 0 0 0999 V2000 -1.8313 5.5281 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 5.0830 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 3.8376 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 3.3389 0.1631 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 4.7434 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 3.1161 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 3.6148 -1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.9026 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.1746 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -0.2104 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 -0.9261 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -0.2659 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 1.1126 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 1.8346 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 -1.0506 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -0.7957 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1329 -1.5923 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8103 -3.0847 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9464 -3.3396 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5430 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7063 -2.8988 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0288 -1.4064 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8928 -1.1515 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 -0.6098 -1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 6.4907 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 5.6768 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 4.9440 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 1.5343 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 -0.7268 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -2.0027 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 1.6251 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 2.9111 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 0.2675 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -1.1098 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7484 -1.4107 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -3.3988 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 -3.6523 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 -4.4028 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 -2.8571 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -2.7246 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -3.4663 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0907 -3.0804 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5702 -1.0923 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1226 -0.0883 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8198 -1.7190 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 -0.7914 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9574 0.4535 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03896884 $$$$ ZINC03897026 -OEChem-08230709453D 52 56 0 0 0 0 0 0 0999 V2000 -5.5067 13.2342 -2.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 12.1219 -3.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 12.0825 -4.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 11.0650 -4.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 10.0848 -4.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 10.1166 -2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 11.1449 -2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 9.0639 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 9.4039 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 7.7858 0.1857 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 6.8330 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 7.7855 -2.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 5.4552 -1.4219 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 4.6450 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 5.1186 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 3.1507 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 2.7877 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 1.2706 -2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 0.5894 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 0.9524 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 2.4696 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 0.4794 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 1.1605 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 0.7976 -2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 2.6777 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 8.9796 -4.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9093 14.0667 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1125 13.5690 -3.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1584 12.8713 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 12.8495 -5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 11.0394 -5.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 11.1766 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 10.3798 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 5.0765 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 3.1247 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 3.2730 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 1.0120 -2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 -0.4914 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 0.9264 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 0.4672 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 2.7282 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 2.8066 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 0.7380 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -0.6015 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6834 0.8235 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 1.2828 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 -0.2833 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 3.1629 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 2.9363 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 8.1108 -4.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 9.3209 -5.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 8.7078 -3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > ZINC03897026 $$$$ ZINC03898012 -OEChem-08230709453D 53 57 0 0 0 0 0 0 0999 V2000 7.2899 1.4627 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -0.0439 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4381 -0.7601 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4110 -2.1424 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 -2.8126 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 -2.1027 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -0.7138 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.0082 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.5484 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -1.6371 -1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 0.1649 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -0.4088 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 0.2620 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 1.5008 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 2.0751 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 1.4149 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1798 -4.3193 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -4.8064 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 -6.3362 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 -6.8707 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5850 -6.3836 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6102 -4.8539 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 -6.8917 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 -6.3572 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 -6.8443 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 -4.8274 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2247 1.8166 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2211 1.8120 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 1.8491 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3817 -0.2398 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3339 -2.7000 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 -2.6267 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 0.9097 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -1.3755 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -0.1806 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 2.0238 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 3.0423 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 1.8641 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -4.4256 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 -4.4445 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 -6.6832 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5268 -6.5087 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 -7.9605 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6040 -6.7644 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1915 -4.4919 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0658 -4.5068 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7512 -7.9815 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2247 -6.5447 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -6.7191 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -6.4635 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -7.9341 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -4.4804 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 -4.4466 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > ZINC03898012 $$$$ ZINC03899126 -OEChem-08230709453D 53 57 0 0 0 0 0 0 0999 V2000 3.5484 -6.3083 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -4.9310 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 -4.2076 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -4.8728 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -6.2498 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -6.9670 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -8.4699 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -9.0794 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -8.5908 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -9.2003 3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 -10.7261 2.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -11.2147 2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -10.6052 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -10.7870 3.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -9.2612 3.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -8.7726 3.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 -8.6517 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 -2.8129 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -2.1176 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 -2.7061 -1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.6410 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 0.0820 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 1.4600 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 2.1285 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 1.4157 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 0.0375 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 3.4793 -0.5662 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 -6.8714 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -4.4170 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -4.3135 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -6.7673 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -8.7746 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 -8.8180 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -7.5038 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -8.8955 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -8.8522 3.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -11.0308 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -11.1603 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -12.3017 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 -10.9099 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -10.9533 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -11.2212 4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -11.1351 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -8.9565 3.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -7.6856 3.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -9.2068 4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -8.9998 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 -7.5647 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -2.3459 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 -0.4377 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 2.0200 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 1.9414 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -0.5167 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 16 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > ZINC03899126 $$$$ ZINC03900423 -OEChem-08230709453D 52 56 0 0 0 0 0 0 0999 V2000 -4.7846 -3.0141 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 -2.2314 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -2.8988 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -2.1884 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 -0.7930 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -0.1258 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -0.8486 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -0.0254 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -0.6089 -0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 1.3217 -0.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 2.0431 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 3.3501 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 3.8775 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 3.0440 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 1.4560 0.1041 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 3.3674 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 5.3722 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 5.7760 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 7.2936 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 7.9824 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 7.5787 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 6.0611 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 8.0037 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 7.3148 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 7.7186 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 5.7972 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2826 -3.1796 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 -2.4542 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 -3.9747 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -3.9783 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -2.7105 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 0.9536 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -0.3338 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 1.7873 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 3.3793 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 2.6111 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 4.3458 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 5.2852 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 5.4732 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 7.5812 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 7.6796 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 9.0636 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 8.0694 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 5.7583 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 5.7734 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 9.0848 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 7.7160 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 7.6176 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 7.2278 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 8.7997 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 5.5096 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 5.3065 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > ZINC03900423 $$$$ ZINC03909914 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 4.5791 -6.2257 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -6.0442 1.2857 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -4.3907 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -3.8970 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -2.6035 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -1.7900 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -2.2896 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -3.5818 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.3991 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 0.6852 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.7671 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 3.0863 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 3.9715 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 3.5499 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.2450 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.3264 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 0.0265 0.4075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 5.6390 -0.7406 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 0.6795 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 2.0470 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 2.4944 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 3.9186 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 3.9512 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 3.5038 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 2.0796 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 -5.4934 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -7.2303 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -6.0626 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -4.5272 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -2.2204 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -1.6631 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -3.9676 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 3.4207 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 4.2617 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 1.9136 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 0.1930 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 2.7197 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 1.8217 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 2.4712 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 4.5913 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 4.2373 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 4.9658 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5515 3.2785 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 4.1765 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0516 3.5270 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 1.7608 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 1.4069 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03909914 $$$$ ZINC03954507 -OEChem-08230709453D 55 56 0 0 0 0 0 0 0999 V2000 3.7000 2.6753 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 1.4472 -1.7085 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 2.0163 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 3.1778 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 3.6238 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.9177 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 1.7535 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 1.3052 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 1.0365 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -0.3067 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 -0.9031 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -0.9879 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -2.4324 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 -2.8229 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -3.4223 -2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -4.7888 -2.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -5.8374 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 -7.0060 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -7.2625 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 -7.2572 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 -6.2726 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 -5.2914 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -3.8575 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 -3.0742 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 3.6584 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 2.6998 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 2.4058 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 3.7315 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 4.5263 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 3.2689 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 0.4029 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 1.5064 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -2.7814 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -3.5588 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 -1.9381 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 -3.5393 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -2.7587 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 -4.7398 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 -5.0644 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -5.3888 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -6.2004 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 -7.8994 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -6.7623 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 -6.4802 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -8.2314 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -8.2575 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -6.9547 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 -5.7221 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 -6.8206 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 -5.4560 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -5.4492 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 -3.8726 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -3.3789 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 -2.2963 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -3.7514 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > ZINC03954507 $$$$ ZINC03971841 -OEChem-08230709453D 53 57 0 1 0 0 0 0 0999 V2000 1.3615 0.1061 4.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 -0.7875 3.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -0.3211 2.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.0389 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 1.9326 3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 1.4661 4.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 1.5474 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 3.0772 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 3.5935 0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4879 4.6834 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 3.1054 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 1.5756 -1.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2458 1.2279 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 1.0594 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 1.0501 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 1.5382 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 3.0680 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 1.0219 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 1.0127 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 1.5212 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 2.2338 -1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 1.1841 -1.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0644 1.7310 -2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 1.9889 -3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1185 2.5232 -4.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4643 2.8120 -4.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1126 2.5620 -3.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4167 2.0221 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2308 1.7088 -0.8184 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -0.2583 5.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -1.8501 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -1.0192 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 2.9952 3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 2.1643 5.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 3.4516 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.4250 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 3.4798 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 3.4732 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -0.0305 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 1.4337 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 1.4179 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -0.0397 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 3.4157 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 3.4358 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.0679 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 1.3697 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 -0.0772 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 1.3604 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7937 0.5626 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 1.7683 -3.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6152 2.7201 -5.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0101 3.2342 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1636 2.7890 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC03971841 $$$$ ZINC03972019 -OEChem-08230709453D 47 50 0 1 0 0 0 0 0999 V2000 10.5936 -3.0626 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1514 -3.0721 2.6501 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -2.9257 4.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 -3.2202 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7272 -3.2412 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8455 -3.3871 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -3.5146 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 -3.4877 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 -3.3473 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -3.6710 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -3.4559 -1.4417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -2.5975 -0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6909 -2.2039 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -3.4072 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -3.7470 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -2.4683 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -1.4032 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -1.4535 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -0.3320 -1.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 -0.1393 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 0.4848 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -0.1543 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.4523 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.6722 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 2.3014 -2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 1.7165 -2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 2.4922 -2.6449 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.7713 -3.0921 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0308 -2.1547 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0519 -3.9338 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5541 -3.9097 4.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3481 -2.3212 4.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 -2.4373 3.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7848 -3.1427 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2109 -3.4034 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -3.5815 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 -3.3306 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -3.9651 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -4.3287 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -2.8199 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -4.1759 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -4.4664 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -2.1373 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 -2.6631 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -0.0336 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 3.2580 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 2.2145 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 3 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC03972019 $$$$ ZINC03973038 -OEChem-08230709453D 53 57 0 1 0 0 0 0 0999 V2000 1.5156 -2.6199 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -2.1678 0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8796 -2.9545 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -2.3678 -2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.8296 -2.4924 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2236 -0.7626 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 -2.0804 -3.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 -1.1667 -4.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -1.3461 -6.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -2.4501 -6.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -3.3577 -5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -3.1734 -4.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -4.1984 -3.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -4.0510 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -2.5701 -1.5737 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7199 -2.1829 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -2.3526 -0.1059 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7942 -3.1706 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -0.9854 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 0.0065 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3498 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 1.9612 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 3.1609 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 3.7260 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 3.1145 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 1.9291 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 1.3497 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 3.8372 1.2198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.6866 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -0.1742 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -2.6392 -7.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -2.0573 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -3.6838 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -2.4409 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -2.9252 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -3.9900 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -1.5550 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -3.1426 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 -0.3090 -4.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -0.6320 -6.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 -4.2163 -5.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -5.1962 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -4.0686 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -4.4049 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -4.6268 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 -1.0073 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.7300 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 1.9717 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 3.6406 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2051 4.6499 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 1.4585 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 0.4259 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -3.1589 -8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 29 30 2 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC03973038 $$$$ ZINC03982919 -OEChem-08230709453D 60 64 0 1 0 0 0 0 0999 V2000 -0.3029 6.8474 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 6.4563 0.9593 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1021 7.6133 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 8.8835 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 8.6664 1.8150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9280 9.5936 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 7.5652 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 6.3237 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 5.2290 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 3.9563 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 3.9113 1.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0110 3.0852 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 5.1988 1.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3285 5.2603 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 5.1102 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 4.5571 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 3.4754 -1.0383 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7522 3.6154 -0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3933 4.3320 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 2.1526 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.3028 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -0.7567 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -1.9741 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -2.6721 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 -2.1762 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 -0.9741 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -0.2625 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -3.0658 0.4811 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 2.0983 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 1.7368 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 3.4851 -2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 8.2849 3.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 6.0407 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 7.7550 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 7.0255 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 7.3267 2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 7.7949 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 9.6763 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 9.2225 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 7.3488 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 7.8850 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 5.2343 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 3.1056 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 3.9011 2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 6.1028 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 4.4718 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 4.1300 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 5.3612 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 1.9845 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 1.9244 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -0.4925 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -2.3636 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 -3.6101 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 -0.5941 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 0.6742 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 2.7162 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 4.4612 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 3.2847 -3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 8.1308 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 30 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 30 31 2 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > ZINC03982919 $$$$ ZINC03982999 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 3.4252 2.4070 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 1.6552 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 2.1030 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 3.3090 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 4.0540 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 3.6045 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 5.6931 1.6033 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -0.0025 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.5556 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -0.8204 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -1.6148 1.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6332 -1.5448 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -2.3435 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8564 -2.9199 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -2.9233 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -4.4515 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -4.9770 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -5.6283 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -5.8448 2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -5.2367 3.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -5.0429 3.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 -3.8351 2.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -2.6376 3.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -1.7567 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 2.0589 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.7198 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 3.6620 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 4.1907 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 1.7858 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 -0.3952 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -2.5942 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -2.5776 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -4.7629 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -4.8492 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -4.8160 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -6.0082 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -5.3655 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -6.9136 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -5.9067 4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -4.2735 3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -5.9003 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -3.6973 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -2.0643 4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -2.9721 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -2.2153 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -0.7718 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03982999 $$$$ ZINC03983002 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 1.3120 1.8661 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 1.1590 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0036 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -0.4523 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 0.2593 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 1.4176 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -0.3505 -1.8141 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -0.7215 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.0647 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -2.6591 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -2.8431 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -3.7138 1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2264 -3.6813 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -4.3468 -0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2535 -4.7681 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -5.2089 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -5.9309 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -7.2838 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -8.1897 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -7.9180 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 -7.8295 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0055 -6.8871 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 -5.8067 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 -5.3360 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -3.8626 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 2.7706 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.5126 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -1.3560 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 1.9725 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -0.2524 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -2.3732 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -5.8982 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 -4.4894 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -6.0237 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -5.3802 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -7.6033 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 -9.1753 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 -7.0168 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 -8.7572 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -8.8239 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -7.5895 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 -7.1257 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 -5.1117 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -5.3492 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -5.9842 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -3.6232 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -3.1467 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03983002 $$$$ ZINC03983004 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 -1.1137 2.9159 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 3.6264 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1699 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 1.9995 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 1.2930 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.7541 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -0.3008 1.7486 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 3.8880 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 5.2323 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 5.8264 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 5.9972 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 6.8696 0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1158 6.9450 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 7.5211 -0.3201 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5497 7.9702 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 8.2327 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 9.3006 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 10.6259 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 11.4403 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 11.0498 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 10.9739 2.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 9.9388 3.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 8.7225 3.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 8.3577 2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 6.9037 2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 3.2708 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 4.5365 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.6417 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 1.2030 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.4182 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 5.4993 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 7.5078 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 8.7044 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 9.0184 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3262 9.3847 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 10.9043 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 12.3914 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 10.0768 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 11.7946 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 11.9455 3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 10.6969 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 10.2001 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 7.9806 4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 8.4754 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 9.0119 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 6.3802 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 6.4169 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03983004 $$$$ ZINC03983447 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 -4.5318 4.1082 -5.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 5.4266 -5.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 6.4381 -5.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 6.1330 -4.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 4.8168 -4.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 3.7993 -5.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 2.4647 -4.7753 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 2.1445 -3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 3.0199 -2.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 0.6989 -3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 0.1075 -2.1168 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3806 0.7642 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 0.4006 -2.0697 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5395 -0.4508 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 1.5920 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 1.0846 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 1.5620 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 0.6937 2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 -0.7826 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 -1.3926 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -2.7112 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 -2.8878 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -1.7733 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 -1.3588 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 8.4359 -5.9119 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 3.3186 -5.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 5.6677 -6.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 6.9247 -4.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 4.5792 -4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 1.7701 -5.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 0.0437 -4.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 2.1768 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 2.2174 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0051 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 1.4678 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 2.6201 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 1.0367 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -1.2646 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -0.9347 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -0.7142 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 -1.5519 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -3.5105 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 -3.8324 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 -0.9193 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 -2.1165 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 -1.4832 -2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -1.9835 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03983447 $$$$ ZINC03983450 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 0.9124 2.1104 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 3.4912 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 4.1619 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 3.4522 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 2.0712 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3952 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -0.1057 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.1973 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -2.9992 -0.9679 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1738 -3.9453 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -2.9230 0.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4951 -3.8148 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -2.0697 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -2.9883 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1983 -2.1891 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 -2.4093 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -3.4614 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 -2.8449 -3.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0941 -3.4591 -4.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -3.2886 -3.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -2.4779 -2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -2.2113 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 6.2566 0.0645 I 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.5872 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 4.0479 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 3.9784 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 1.5176 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -0.4772 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -2.6144 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 -1.4277 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -1.4551 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 -3.4350 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 -3.7760 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 -1.4361 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7616 -1.8350 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1347 -4.2729 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 -3.8517 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1196 -1.7695 -3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -3.0354 -3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -4.0419 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -3.7292 -4.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 -3.0273 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -1.5288 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -1.1462 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -2.5207 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03983450 $$$$ ZINC03983453 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 2.2459 1.1938 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.8638 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.3771 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 0.2187 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -0.4553 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 0.0306 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -0.6507 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 0.0369 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 1.2497 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -0.7011 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0592 -0.6204 0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6595 -1.5040 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 0.1361 -0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2508 1.2207 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4785 -0.4051 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7523 -0.5754 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6540 0.6129 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3714 1.0788 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2965 0.4260 1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5940 1.3661 2.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8725 0.5528 3.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5693 0.4295 3.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7919 1.1049 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 0.2038 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 2.4011 0.0087 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 1.5738 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 2.7684 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -0.1588 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -1.3598 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 -1.6178 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -1.6376 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 -1.3696 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 0.2953 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -1.4839 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4914 -0.6476 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 1.0798 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0164 1.9313 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3043 0.2146 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7354 -0.5054 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 1.9844 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3330 2.0049 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4299 0.0707 4.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 -0.1564 4.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4493 1.2872 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3971 2.0535 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 0.8190 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -0.4660 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03983453 $$$$ ZINC03983533 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 -7.1958 0.9952 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1738 -0.3886 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 -1.0680 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -0.3687 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 1.0288 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 1.7073 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 1.7834 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 1.1499 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8668 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2089 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 1.9801 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 1.9226 -1.2714 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6816 2.8228 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 1.1761 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4278 1.5830 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 -0.3503 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -0.9558 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -2.4263 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -2.8858 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -1.9475 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -2.1179 -3.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -0.7815 -4.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 0.1790 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -0.0546 -2.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.1041 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.2991 0.0098 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.1404 1.5188 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1020 -0.9408 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 -2.1480 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 2.7871 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 2.8633 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8367 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 2.9157 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -0.6798 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -0.6745 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 -0.8218 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 -0.4555 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -3.1019 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -3.9411 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -2.1743 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 -0.9196 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 -2.5220 -3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -2.8038 -4.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -0.6115 -5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 1.1346 -4.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -0.1283 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -0.9840 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 0.7096 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 1.7428 -3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03983533 $$$$ ZINC03984396 -OEChem-08230709453D 57 60 0 0 0 0 0 0 0999 V2000 1.5280 4.1238 4.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 3.4160 2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 1.9242 2.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 1.2423 3.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -0.1270 3.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 -0.8218 3.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -0.1514 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 1.2294 2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 1.9013 2.4685 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 2.0607 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 1.5789 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 2.2160 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 1.7407 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 0.2160 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -0.4098 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 0.0578 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 2.0306 -1.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 2.6745 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 3.3789 -1.6115 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 2.7039 0.6996 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 1.8301 -2.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 0.6795 -3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 0.4871 -4.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 1.4334 -5.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 2.5773 -4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 2.7782 -3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 4.0253 -2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 -0.9089 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 5.2028 3.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5168 3.8235 4.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 3.8493 4.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 3.7163 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 3.6905 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 1.7790 3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -0.6560 3.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -1.8908 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 3.3010 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 1.9252 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 2.1849 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 2.0440 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -0.0872 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 -0.1224 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -1.4961 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.1015 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 -0.2630 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -0.3764 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 3.1234 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -0.0619 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -0.4052 -4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 1.2783 -6.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 3.3143 -5.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 3.8451 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 4.8425 -3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 4.2903 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 -1.2411 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -1.7751 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 -0.2583 3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > ZINC03984396 $$$$ ZINC03984742 -OEChem-08230709453D 57 60 0 0 0 0 0 0 0999 V2000 2.5221 4.0408 1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 3.8146 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 3.1051 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 1.7261 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 1.0735 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 1.7975 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 3.1764 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 3.8411 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 5.2120 0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 5.8807 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 5.3226 -2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 4.4838 -2.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 3.9535 -4.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.1053 -4.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 3.9652 -3.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 4.4955 -2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 6.5124 -3.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 7.5843 -2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 9.2018 -3.0759 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 7.2475 -1.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 6.5288 -4.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 5.3352 -5.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 5.3548 -6.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 6.5613 -7.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 7.7515 -6.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 7.7388 -5.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 6.5789 -8.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 3.9634 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 4.6312 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 4.5738 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 3.0787 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 3.2054 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 4.7757 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 1.1552 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -0.0059 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 1.2820 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 3.6456 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 5.0998 -2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 4.7915 -4.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 3.3419 -4.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 2.7208 -5.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 2.2717 -3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 4.8032 -4.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 3.3621 -4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 5.1198 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 3.6573 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 7.8834 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 4.3927 -4.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 4.4270 -7.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 8.6921 -7.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 8.6687 -4.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 6.5889 -9.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 5.6904 -9.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 7.4702 -9.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 4.1364 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 4.9203 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 3.4025 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > ZINC03984742 $$$$ ZINC04008275 -OEChem-08230709453D 53 58 0 0 0 0 0 0 0999 V2000 -5.4846 7.7832 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 7.0743 -1.9719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 7.8166 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 9.1924 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 9.9468 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 11.3915 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 12.5264 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 13.7710 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 13.8900 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 12.7713 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 11.5086 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 10.2711 0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 9.3199 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 7.9358 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 7.1889 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 5.7940 -0.9575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 5.1231 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 5.7320 0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 3.6165 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 3.1320 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 1.6024 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.0960 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.5805 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 3.1101 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 1.0417 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 1.5481 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 1.0636 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 3.0777 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9554 8.3429 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 8.4732 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 7.0743 -2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 9.6809 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 12.4334 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 14.6546 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 14.8681 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 12.8766 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 7.4417 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 5.3108 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 3.5158 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 3.4928 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 1.2572 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 0.0062 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 1.4798 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 1.2197 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 3.4553 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 3.4939 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 1.3869 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 -0.0480 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 1.1643 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 1.4244 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -0.0261 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 3.4385 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 3.4229 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC04008275 $$$$ ZINC04095181 -OEChem-08230709453D 49 52 0 1 0 0 0 0 0999 V2000 -0.0207 1.5278 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.0021 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -0.5083 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 -0.5319 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -0.4960 -1.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1913 -0.1365 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -2.0271 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -2.5317 -2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 -1.8463 -2.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -0.7069 -2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -0.2730 -3.0241 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -1.6155 -4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -2.3624 -3.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -3.5466 -4.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -4.2608 -4.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -3.8187 -5.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -3.8852 -3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -3.0385 -5.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 -1.9477 -5.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 -3.4390 -6.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -2.4367 -6.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 -1.3348 -7.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5997 -0.4132 -7.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6668 -0.5983 -6.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7023 -1.7029 -5.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 -2.6223 -5.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 0.0272 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 1.9052 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 1.8883 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.8796 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -0.1565 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -1.5982 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -0.1308 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -0.1713 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -1.6218 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -0.1801 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -2.3796 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -2.4100 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -2.2940 -3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -3.6107 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 -4.4258 -6.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 -3.4665 -7.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 -1.1922 -8.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 0.4500 -8.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4727 0.1203 -6.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5361 -1.8475 -5.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 -3.4853 -5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 1.0945 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 -0.1460 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC04095181 $$$$ ZINC04116463 -OEChem-08230709453D 50 54 0 1 0 0 0 0 0999 V2000 1.4018 3.5389 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 2.0514 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3780 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -0.6452 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 0.7191 -0.0165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -2.1255 -0.0239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5334 -2.6684 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -2.4855 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -2.6115 2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -2.4059 2.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -2.5361 3.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -2.8717 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -3.0779 4.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -2.9505 3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -3.1531 3.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -3.0248 2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 -2.6943 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -2.5798 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -2.6696 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -2.4727 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 -2.5889 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.4075 -2.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.9329 -3.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -3.7726 -3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 -2.9879 -2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 -5.0948 -2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1916 -4.0530 -4.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 3.8923 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.7571 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 4.0430 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 1.9134 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -0.5647 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.1464 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -2.3766 3.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -2.9692 5.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -3.3379 5.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -3.4104 4.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 -3.1803 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 -2.4354 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -3.4544 -4.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -2.0165 -4.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 -2.0600 -2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -3.5849 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -5.6440 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 -5.6900 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -4.8922 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -3.1098 -5.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 -4.6505 -4.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 -4.5985 -5.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC04116463 $$$$ ZINC04132382 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 -5.6648 9.6895 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 8.6150 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 7.5183 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 6.4706 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 5.3710 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 4.3071 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 4.3258 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 5.4350 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 6.4940 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 5.4739 2.5998 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1199 6.4380 3.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 4.5418 2.7742 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2313 3.3099 0.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.1136 0.0199 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1208 1.4584 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 2.5889 -1.3782 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9675 3.3505 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 3.1142 -1.2731 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7256 2.3517 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 3.1744 -2.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 2.2578 -3.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 1.5293 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3782 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.0862 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4123 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 0.0290 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6790 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.8181 -0.0404 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4738 10.0385 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 9.2693 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 10.5260 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 8.2660 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 9.0352 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 5.3479 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 7.3451 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 3.0578 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 3.8496 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 2.0566 -4.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 1.2838 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 0.6353 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 3.1661 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.9655 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.7589 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04132382 $$$$ ZINC04146831 -OEChem-08230709453D 52 57 0 0 0 0 0 0 0999 V2000 1.5169 2.2441 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 2.8894 -2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 3.8880 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 4.2762 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 3.6260 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 2.5982 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 4.0189 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 5.0139 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 5.6851 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 5.3460 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 6.0453 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 7.3464 0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 8.0211 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 9.3318 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 9.8139 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 8.9671 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 7.3857 0.1165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 11.3044 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 11.6569 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 13.1701 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 13.8798 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 13.5273 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 12.0141 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 13.9783 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 13.2686 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 13.6211 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 11.7554 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 6.6720 2.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 1.4540 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 2.5930 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 4.3782 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 2.0918 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 3.5227 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 5.2922 3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 5.4880 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 9.1883 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 11.1513 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 11.3356 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 13.4212 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 13.5585 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 14.9578 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 14.0329 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 11.6928 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 11.7630 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 15.0564 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 13.7272 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 13.5900 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 13.1155 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 14.6992 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 11.5043 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 11.2498 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 6.3563 3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > ZINC04146831 $$$$ ZINC04155309 -OEChem-08230709453D 50 53 0 0 0 0 0 0 0999 V2000 4.4928 -7.5571 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 -6.1075 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -5.6653 1.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.3897 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -3.8973 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 -2.6036 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 -1.7900 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -2.2901 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 -3.5828 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 -0.3993 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 0.6850 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.7668 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 3.0860 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 3.9710 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 3.5496 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 2.2445 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.3259 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 0.0262 0.4081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 5.7874 -0.7702 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 0.6793 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 2.0467 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 2.4948 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 3.9190 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 3.9513 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 3.5033 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 2.0790 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -8.1895 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -7.8944 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -7.6201 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -6.0445 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -5.4751 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -4.5279 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -2.2211 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -1.6643 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 -3.9691 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 3.4204 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 4.2616 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 1.9133 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 0.1923 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 2.7192 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 1.8223 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 2.4717 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 4.5915 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 4.2382 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3394 4.9660 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 3.2789 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 4.1757 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0519 3.5263 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 1.7599 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 1.4066 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC04155309 $$$$ ZINC04155317 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 2.7287 5.7933 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 5.4863 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 6.4580 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 6.1790 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 4.9249 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 3.9467 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 4.2234 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 3.2368 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 2.1936 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 1.1249 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 0.3528 -1.3791 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 0.8968 -2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 2.0593 -1.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 2.8257 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 2.4581 -3.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 1.2742 -4.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 0.4998 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 3.5357 -4.6488 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 0.8534 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 0.7938 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 0.5181 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -0.8184 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 -0.7587 2.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.4831 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 2.5805 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 5.4724 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 6.8661 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 5.2633 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 7.4384 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 6.9422 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 4.7105 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 3.2742 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 3.7365 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 0.9815 -5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -0.4110 -3.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 1.6516 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.0045 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 1.7459 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 1.3164 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 0.4756 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 -1.0148 3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 -1.6166 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 0.0395 3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -1.7109 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -0.4406 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 -1.2813 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 2.5306 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 2.3985 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.8241 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > ZINC04155317 $$$$ ZINC04155354 -OEChem-08230709453D 51 54 0 0 0 0 0 0 0999 V2000 2.3598 -6.5540 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -5.7014 1.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -6.2234 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -4.3902 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -3.8962 1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.6027 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -1.7900 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -2.2902 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -3.5826 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.3991 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 0.6850 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.7669 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 3.0860 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 3.9712 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 3.5499 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 2.2449 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.3263 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 0.0265 0.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 5.7876 -0.7717 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 0.6792 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 2.0466 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 2.4940 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 3.9182 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 3.9506 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 3.5032 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 2.0791 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -7.0947 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -7.2661 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -5.9356 2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 -6.0237 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -7.2987 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -5.7364 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -4.5260 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -2.2193 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -1.6643 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -3.9689 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 3.4203 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 4.2618 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 1.9139 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 0.1928 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 2.7193 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 1.8213 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 2.4708 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 4.5909 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 4.2369 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 4.9653 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5517 3.2779 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 4.1760 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0519 3.5264 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 1.7603 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 1.4063 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC04155354 $$$$ ZINC04157041 -OEChem-08230709453D 54 56 0 0 0 0 0 0 0999 V2000 3.0321 4.0711 3.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 3.3278 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 2.2161 2.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 1.5474 1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 1.9423 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 3.0229 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 3.7299 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 3.1924 -1.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 2.2474 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 1.4478 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 0.3496 -0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -0.4730 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -0.0602 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -0.2678 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -1.9477 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -2.0986 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -1.5000 -2.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -3.5822 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -1.3645 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 2.0925 -3.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 3.0592 -4.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.6698 -5.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 1.3478 -5.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.5970 -4.1630 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 0.3580 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 4.8692 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 3.3822 4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 4.4994 3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 1.8964 3.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 4.5824 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 0.6444 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 0.9963 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 -0.2285 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 -0.6544 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.4403 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 -0.9692 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.7525 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -2.3094 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -2.5290 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 -2.0826 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 -1.5216 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -0.4693 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -4.0087 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -3.6897 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -4.1052 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -0.2925 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 -1.5654 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -1.7125 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 4.1053 -3.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 3.4083 -6.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 0.8718 -6.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 0.6757 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -0.3878 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -0.0743 2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > ZINC04157041 $$$$ ZINC04157771 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 -6.6599 1.3623 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 1.9247 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 2.6002 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 3.1030 2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 2.9393 0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 3.3196 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 2.8815 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 2.2473 -1.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 2.2712 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 1.7800 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 3.0695 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 4.2201 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 4.3930 -1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 3.4263 -2.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 2.2820 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 2.0991 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 3.6501 -3.7699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 4.0187 1.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 3.2216 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 2.2024 2.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 1.3723 3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 2.2961 3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 3.3152 2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 4.1454 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 3.8322 3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3558 2.1134 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7002 0.4799 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 1.0869 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 2.7183 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 4.9747 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 5.2837 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 1.5313 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 1.2065 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 4.3034 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 2.6981 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 2.7260 3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 1.5443 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 0.8488 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 0.6462 3.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 1.7047 3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 2.8196 4.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 2.7917 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 3.9734 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 4.8714 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 4.6689 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 4.9067 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 3.5285 4.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 3.5888 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > ZINC04157771 $$$$ ZINC04158096 -OEChem-08230709453D 54 57 0 0 0 0 0 0 0999 V2000 -2.2625 -1.0102 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 0.3183 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 0.9496 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 0.0690 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 1.2647 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 0.6718 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 0.9855 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 1.2815 2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -0.7842 1.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -1.3402 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -2.6553 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -2.7824 2.6056 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -1.6071 2.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.6842 2.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 0.6214 1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 1.0211 2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 0.0996 2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -1.1996 3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 2.6806 2.1749 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -3.7395 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -3.4628 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 -4.4733 1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -5.7654 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 -6.0479 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -5.0373 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -7.3774 1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -7.8222 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -6.9191 1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -0.8159 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -1.5746 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -1.5865 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 1.8960 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 0.2753 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 1.1272 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 -0.5887 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -0.3998 -2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 1.0178 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 1.3948 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 2.2312 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 2.0187 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 0.3172 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 0.8440 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 1.3533 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 0.6490 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 2.2766 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -1.0207 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 1.3370 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 0.4236 3.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -1.9136 3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -2.4575 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -4.2570 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -5.2540 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -7.7371 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 -8.8480 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC04158096 $$$$ ZINC04172497 -OEChem-08230709453D 58 60 0 0 0 0 0 0 0999 V2000 -4.0913 8.5667 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 8.9035 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 10.0728 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 10.4012 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 9.5346 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 8.3126 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 8.0188 0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 6.7911 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 6.3584 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 7.3043 1.9578 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 5.0741 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 3.8861 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 2.6922 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 2.6675 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 3.8448 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 5.0488 1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 3.8158 2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 2.5396 2.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 6.1075 -1.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 4.6687 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 4.0185 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 4.4597 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 4.0292 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 4.4841 -3.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 3.5987 -3.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 4.3693 -4.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 5.9391 -3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 8.1154 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 9.4767 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 7.8645 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 10.7612 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3924 11.3395 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 9.7788 2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 3.9015 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 1.7739 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 1.7297 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 5.9655 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 2.1080 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 2.6582 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 1.8792 3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 6.4895 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 4.6397 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 3.0315 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 3.9211 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 4.8688 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 3.3936 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 4.9678 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 2.9438 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 4.3350 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 2.5652 -3.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 3.9363 -4.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 3.6637 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 5.0001 -4.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 4.6933 -5.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 3.3327 -5.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 6.0064 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 6.2911 -4.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 6.5565 -3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > ZINC04172497 $$$$ ZINC04176378 -OEChem-08230709453D 50 53 0 1 0 0 0 0 0999 V2000 -10.2020 -10.6389 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0561 -9.6258 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8178 -10.1023 0.0452 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3170 -11.0131 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4540 -10.1446 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4736 -8.9823 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3597 -8.3576 0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9893 -7.6657 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7550 -6.4071 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4341 -5.9404 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 -4.5784 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -3.9436 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -2.6200 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -1.8975 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3343 -3.2132 0.0554 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 -1.9287 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -2.6704 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 -2.0246 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -0.6375 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 0.1040 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -0.5359 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9687 -8.7942 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5437 -7.4984 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6709 -9.2582 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1111 -10.1739 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9472 -11.4996 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3640 -10.9648 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6919 -9.9836 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9607 -11.0956 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2100 -8.2467 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4821 -9.3591 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 -6.5709 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 -0.8273 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -3.7497 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 -2.5987 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 1.1830 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 0.0416 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 1.8021 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 1.7859 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 1.7763 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3587 -8.7356 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3386 -8.7538 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3723 -7.1458 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4563 -8.0938 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6460 -6.6436 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7781 -8.6329 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4698 -10.1674 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4903 -8.7123 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC04176378 $$$$ ZINC04192980 -OEChem-08230709453D 46 49 0 1 0 0 0 0 0999 V2000 -7.0337 3.7336 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5043 3.7209 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8808 4.8794 0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0870 5.9004 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3915 4.4914 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3988 2.9453 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 2.5512 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4122 2.9276 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 2.1311 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 2.6451 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.7832 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 2.0639 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 1.1029 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.2034 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 1.4418 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 0.4279 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 0.7491 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 2.0743 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 3.0847 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 2.7753 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 4.4490 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2286 1.1287 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 3.7181 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4007 4.6714 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4200 2.8996 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3699 3.6390 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 4.8683 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 4.8767 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 2.5614 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 2.5698 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 3.6045 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -1.1065 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 -0.6071 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6650 -0.0356 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3713 2.3210 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 4.1176 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 3.5649 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 4.8141 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 4.8224 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 0.4124 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3081 0.9795 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 0.9809 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 3.6127 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 2.8844 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 4.6551 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > ZINC04192980 $$$$ ZINC04256096 -OEChem-08230709453D 50 54 0 0 0 0 0 0 0999 V2000 -3.7193 -2.0500 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -2.7066 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 -3.9012 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 -4.4410 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -3.7907 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -2.5859 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 -1.8840 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -2.3554 -1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7212 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -0.0079 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.3809 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 2.0824 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 1.4034 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 0.0207 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -0.6867 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 2.1721 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 1.8167 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 2.5971 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5017 4.0980 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 4.4534 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 3.6730 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5102 4.0884 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 2.5875 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 2.2321 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 1.8071 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 -4.7988 -1.0137 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -1.1209 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8035 -2.2907 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 -5.3729 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 -4.2123 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -0.3791 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 1.9118 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.1623 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -0.5065 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -1.7666 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 0.7475 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 2.0768 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 2.3439 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 4.3581 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 4.6540 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4878 5.5226 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 3.9330 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 3.9262 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4478 4.6443 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 4.3415 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3849 2.3274 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8213 1.1628 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 2.7881 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 2.0603 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 0.7378 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > ZINC04256096 $$$$ ZINC04258417 -OEChem-08230709453D 52 57 0 0 0 0 0 0 0999 V2000 2.3855 4.1467 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 3.4587 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 2.0982 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 1.3731 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 -0.0303 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -0.7083 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3536 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 2.0732 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 3.4782 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -2.1909 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -2.8732 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 -4.5612 -0.0796 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -4.1871 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 -2.8673 0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -5.0552 0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -6.3876 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -6.8287 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -7.3292 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -7.0907 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -8.0467 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -9.4916 1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -9.7301 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 -8.7741 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 -9.4796 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 -8.0347 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2947 -7.7962 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -7.0787 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 5.2267 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 4.0133 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 1.5781 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -0.5764 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -0.5497 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.8809 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 4.0254 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -2.4966 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -4.7024 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -6.0613 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -7.2691 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 -7.8768 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 -9.6700 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 -10.1726 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -10.7594 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -8.9525 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -8.9440 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 -10.1607 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 -9.6495 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2170 -7.8563 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6516 -6.7669 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -8.4773 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -7.2486 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 -6.0494 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > ZINC04258417 $$$$ ZINC04279335 -OEChem-08230709453D 46 50 0 0 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3748 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.0863 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 1.4190 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.0404 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -0.6827 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 -2.1600 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -2.7871 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -2.8122 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -4.2009 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -5.0105 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -6.3203 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -6.8236 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -5.3166 -0.0394 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 -7.2363 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 -8.3505 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -9.2805 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -8.4820 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 -7.3679 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -6.4379 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 -7.9822 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 -8.7806 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -9.8948 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -7.8506 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 3.9770 0.0119 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5579 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9009 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 1.9795 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -0.4789 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 -2.3118 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -7.8516 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -8.9193 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 -7.9128 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -10.0742 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -8.0444 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6431 -9.1446 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8915 -6.7990 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 -6.0002 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 -5.6441 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 -8.6448 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 -7.1885 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -9.2183 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -10.4636 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -10.5574 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -7.0569 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -8.4195 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > ZINC04279335 $$$$ ZINC04309888 -OEChem-08230709453D 45 48 0 1 0 0 0 0 0999 V2000 -6.8999 11.4454 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 10.4753 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 9.1955 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 8.2113 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2845 6.9436 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 5.9431 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 6.1946 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 7.4724 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 8.4680 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 7.7617 1.7074 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9726 8.8743 2.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 6.8872 1.9940 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3615 5.2269 0.5837 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 3.8705 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2755 3.3267 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 4.0217 -1.3671 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4509 4.6933 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 4.5769 -1.1923 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0328 3.9573 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 4.3219 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 3.2644 -3.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 2.7493 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 3.1342 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 3.0237 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 2.3480 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 1.7830 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 1.8930 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 2.5643 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 2.7090 2.8009 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.8519 11.5406 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8799 11.0653 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7397 12.4216 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 10.3801 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 10.8554 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0983 6.7387 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 9.4516 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 5.2020 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 4.8988 -2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 2.8321 -4.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 2.3782 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 1.9813 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 3.4651 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 2.2616 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 1.2555 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 1.4510 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04309888 $$$$ ZINC04323923 -OEChem-08230709453D 44 47 0 1 0 0 0 0 0999 V2000 -5.1793 5.7246 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 6.8202 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 8.0762 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 8.6523 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7076 9.6646 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 10.2859 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 9.2712 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4334 9.7110 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 8.7979 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 7.6762 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 6.5229 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 5.2936 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 5.0275 0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 3.7188 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 3.2625 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 1.9624 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 2.1980 0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 1.4731 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 0.1042 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -0.3453 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 0.5597 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 1.9193 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 2.3804 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 4.7703 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7715 5.9330 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 5.6780 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2764 9.1616 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6414 7.8753 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 10.4307 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 9.1515 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 11.2323 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 10.4393 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 9.6261 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 8.4167 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6105 8.0484 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 7.3396 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 5.7601 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -0.6033 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -1.4058 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 0.2034 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 2.6214 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 3.4421 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC04323923 $$$$ ZINC04363075 -OEChem-08230709453D 49 53 0 0 0 0 0 0 0999 V2000 -1.7258 11.2621 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 9.8300 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 9.3283 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 8.0163 -1.8256 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 7.1834 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 8.3171 0.2524 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 5.7940 -0.9575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 5.1227 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 5.7314 0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 3.6159 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 3.1225 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.1091 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 1.5565 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 1.0631 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 3.0863 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 10.2446 -2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 11.4408 -2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 12.2922 -3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 11.9550 -4.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 10.7657 -4.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 9.9098 -4.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 13.0270 -5.6890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 11.5925 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 11.3379 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 11.8917 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 5.3073 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 3.4998 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 3.4836 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 1.2182 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.4606 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 3.4864 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 1.4012 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -0.0402 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 1.1792 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 1.4241 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -0.0268 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 3.4474 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 3.4378 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 11.7026 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 13.2210 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 10.5072 -5.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 8.9819 -4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > ZINC04363075 $$$$ ZINC04382358 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 2.7286 5.7927 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 5.4861 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 6.4583 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 6.1795 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 4.9252 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 3.9466 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 4.2232 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 3.2363 0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 2.1927 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 1.1224 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.3502 -1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 0.8957 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 2.0592 -1.7296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 2.8274 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 2.4603 -3.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 1.2752 -4.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 0.4993 -3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 3.4519 -4.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 0.8497 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 0.7875 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 0.5107 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 -0.8249 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 -0.7628 2.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -0.4860 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 2.5801 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 5.4724 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 6.8655 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 5.2622 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 7.4389 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 6.9430 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 4.7109 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 3.2739 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 3.7392 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 0.9829 -5.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -0.4123 -3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 1.6483 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -0.0111 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4275 1.7391 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 1.3094 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 0.4665 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 -1.0222 3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 -1.6236 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 0.0358 3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 -1.7144 3.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -0.4417 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 -1.2846 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 2.5295 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 2.3986 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 1.8240 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > ZINC04382358 $$$$ ZINC04382378 -OEChem-08230709453D 53 55 0 0 0 0 0 0 0999 V2000 4.9487 -5.7899 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -5.2824 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -6.1738 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -5.7032 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -4.3475 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 -3.5037 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -3.9954 -0.9579 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -2.0509 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -1.0545 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.1325 -0.9809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 1.4315 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 2.4437 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 2.1782 -1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 0.8953 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -0.1570 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -1.4685 -1.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 4.0824 -1.2032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -1.2257 -0.4416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 0.0473 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 0.7115 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 0.9711 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 -0.2148 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1028 1.1187 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 1.7179 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5930 0.8883 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 2.0835 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -6.0483 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 -5.0145 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 -6.6739 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -7.2270 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -6.3808 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 -3.9477 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.6467 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 2.9915 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 0.6827 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -1.9262 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.4118 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 1.7950 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 0.4010 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 0.6684 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 1.9982 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 0.9046 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 -0.8000 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 -0.7664 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.0030 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4978 2.6345 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8593 1.9431 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7276 0.4615 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1237 1.8384 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9895 0.2010 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 2.4699 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 2.9111 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 1.5568 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > ZINC04382378 $$$$ ZINC04382459 -OEChem-08230709453D 49 52 0 1 0 0 0 0 0999 V2000 -4.1450 1.3156 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 0.4090 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4488 0.0747 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 -0.7872 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 -0.6101 -2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 -1.7077 -3.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 -2.9818 -2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 -3.1586 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -2.0613 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 1.1745 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 1.4164 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 2.1431 -2.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 2.6517 -2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 3.3402 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 3.5405 -4.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 3.0368 -4.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 2.3185 -3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 1.7289 -2.5455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 3.9830 -3.9374 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.0048 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.6025 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 0.7477 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 1.3702 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 1.4338 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2434 2.2886 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 1.6661 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 1.6499 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 0.7619 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 2.1808 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 0.3855 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2993 -1.5695 -3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -3.8391 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 -4.1541 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 -2.1995 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 2.5045 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 4.0923 -5.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 3.1853 -4.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 -0.0017 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 2.6098 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -0.2595 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 0.7024 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 2.3774 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 0.7612 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1866 1.8773 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 0.4265 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 3.2958 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 2.3339 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 2.2751 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 0.6589 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC04382459 $$$$ ZINC04423472 -OEChem-08230709453D 47 50 0 0 0 0 0 0 0999 V2000 -1.3476 -4.8149 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -4.2806 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -2.7738 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 -2.0846 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -0.7061 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -0.0040 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -0.7079 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -2.0863 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3597 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 2.0439 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 3.4556 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 4.1764 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 3.1544 -0.0671 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 1.3406 -0.1651 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 5.6777 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 6.2733 -0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 5.6638 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 4.2873 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 3.6836 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 4.4670 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 5.8354 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 6.4371 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 7.9294 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 6.0378 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 6.2226 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -5.9047 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -4.4596 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -4.4609 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -4.6358 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -4.6345 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -2.6282 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -0.1698 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -0.1729 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -2.6312 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 6.3025 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 2.6145 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 4.0101 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 6.4419 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 8.1649 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 8.4133 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 8.2892 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 5.6007 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 7.1217 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 5.6474 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 5.9642 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 7.3067 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 5.7852 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC04423472 $$$$ ZINC04443431 -OEChem-08230709453D 53 56 0 0 0 0 0 0 0999 V2000 -5.0317 -1.2552 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 -0.0047 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 0.0382 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 1.4040 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 2.1377 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 1.2742 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0786 1.6579 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5570 1.7817 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 0.6846 2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5295 0.7969 3.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4354 2.0090 4.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 3.1075 3.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 2.9938 2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 3.6421 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 1.9336 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3489 2.2349 0.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 3.7299 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 3.2377 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 5.0293 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 5.3120 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 6.6843 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 6.9821 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 6.4210 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 4.9970 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 4.1550 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 4.2993 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 -1.5623 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -1.0573 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 -2.0505 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 -0.8113 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 2.6148 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 0.8970 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1729 -0.2613 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9466 -0.0612 3.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7788 2.0979 5.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8287 4.0546 3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 3.8521 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 4.0146 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 3.9484 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 4.0513 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 7.3459 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 6.8857 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 6.4978 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 8.0583 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 7.0841 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 6.3865 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 5.0675 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 4.5151 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 4.4228 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 3.1050 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 3.7229 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > ZINC04443431 $$$$ ZINC04443747 -OEChem-08230709453D 48 51 0 0 0 0 0 0 0999 V2000 2.4560 -0.0158 2.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 0.3675 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 0.0435 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 0.3911 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 1.0634 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.3941 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 1.0392 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 2.0640 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 3.3885 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 4.1970 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 5.5602 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 6.2475 0.3534 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 4.4479 0.1403 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 6.3703 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 5.6470 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 4.2593 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 3.4953 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 2.1155 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0371 1.4941 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 2.2532 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 3.6300 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 0.1409 0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 -0.4314 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 6.5642 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 7.7333 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 0.0334 -2.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 0.7888 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -0.1862 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 -0.9274 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -0.4831 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 1.3343 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 1.2913 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 6.1237 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 1.5300 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1554 1.7644 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0279 4.2119 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9225 -0.1804 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3547 -1.5148 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 -0.0355 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 7.0913 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8838 7.1480 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 5.5914 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 7.5911 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 8.3154 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 8.2645 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 0.8444 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -0.8805 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -0.1223 -3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC04443747 $$$$ ZINC04464322 -OEChem-08230709453D 44 46 0 0 0 0 0 0 0999 V2000 5.5472 2.5465 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 1.6949 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.2982 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 1.5207 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 0.1246 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.4757 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 0.3140 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -0.4248 -2.3473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -0.6829 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -1.9669 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -2.5957 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 0.0468 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.4001 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 2.0990 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 2.1399 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 1.4460 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 2.1432 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 3.5268 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 4.2207 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 3.5362 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 4.2816 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 5.1486 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9225 3.2885 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 5.1738 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 2.7311 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 3.4962 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 2.0282 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 3.3753 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.5520 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -3.5430 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -0.4841 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 0.3661 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 1.6079 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 5.3006 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 4.0789 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 4.5130 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0493 5.6945 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 5.8561 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 2.6708 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 3.8344 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 2.6529 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 5.8813 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 5.7197 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 4.5561 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC04464322 $$$$ ZINC04465153 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 -1.1137 2.9159 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 3.6264 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1699 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 1.9995 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 1.2930 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.7541 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -0.3008 1.7485 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 3.8880 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 5.2323 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 5.8264 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 5.9972 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 6.8699 0.9680 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1153 6.9452 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 7.5211 -0.3201 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5495 7.9702 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 8.2294 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 8.6158 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 9.4988 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 9.9672 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 10.8431 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 10.0454 4.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 8.9857 4.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 7.8386 3.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 6.7798 3.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 6.8981 2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 3.2708 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 4.5365 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.6417 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 1.2030 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.4182 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 5.4992 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 7.5609 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 9.1275 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 7.7148 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 9.1530 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 9.7458 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 9.7234 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 11.7073 2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 11.1802 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8682 9.5727 4.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 10.7164 4.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 9.1715 4.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 7.6511 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 5.7938 3.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 6.9157 4.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 6.0648 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 7.8373 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC04465153 $$$$ ZINC04465333 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 2.2459 1.1938 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.8638 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.3771 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 0.2187 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -0.4553 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 0.0306 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -0.6507 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 0.0369 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 1.2497 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -0.7011 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0592 -0.6203 0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6602 -1.5032 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3582 0.1360 -0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2520 1.2207 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -0.4058 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6166 0.6134 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5320 0.4183 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9839 1.4568 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8980 1.2589 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1259 1.5256 2.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9938 0.5386 3.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 0.9656 3.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 -0.0205 3.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 0.2025 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 2.4011 0.0087 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 1.5738 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 2.7684 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -0.1588 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -1.3598 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 -1.6178 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -1.6376 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8494 -1.3426 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0857 -0.5809 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 1.6220 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1788 0.4709 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8159 -0.5786 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7025 2.4538 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7378 1.9501 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2701 0.2345 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7240 2.5386 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 1.4172 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.5203 3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5486 2.0247 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 0.1228 4.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0176 -1.0354 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 1.2598 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -0.1095 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC04465333 $$$$ ZINC04465356 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 -7.1958 0.9952 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1738 -0.3886 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 -1.0680 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -0.3687 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 1.0288 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 1.7073 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 1.7834 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 1.1499 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8668 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2089 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 1.9801 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 1.1757 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4323 1.5815 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 1.9235 -1.2717 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6793 2.8220 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 1.0872 -2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.4554 -3.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 0.2955 -4.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 0.0928 -3.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 -1.0669 -3.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -1.5772 -2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -1.7815 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -0.7590 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -0.9641 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -0.3501 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.2991 0.0098 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.1404 1.5188 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1020 -0.9408 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 -2.1480 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 2.7871 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 2.8633 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8367 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 2.9155 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 0.0287 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 1.2876 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 1.6879 -4.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 2.3254 -3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -0.3696 -4.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 0.7565 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.8684 -4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 -0.7411 -4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -2.5238 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 -0.8465 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -2.7711 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 0.2305 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -2.0313 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -0.4829 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -0.6647 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -0.6848 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC04465356 $$$$ ZINC04466727 -OEChem-08230709453D 50 52 0 1 0 0 0 0 0999 V2000 1.0901 -1.8988 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -0.5406 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.0032 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.2484 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 1.9557 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 1.4190 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.1716 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -0.4988 1.2771 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.7214 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.0692 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.1435 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -0.8466 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.7824 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2099 -1.6817 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -0.0485 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8814 1.0389 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -0.6314 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3392 0.1903 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 -0.7255 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2373 -0.4491 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9639 0.7815 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9760 0.4123 -2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5795 0.5130 -3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 -0.2612 -2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -0.1614 -3.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 0.0668 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -2.6649 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.9408 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -2.0730 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 1.6666 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 2.9290 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 1.9739 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.6888 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -1.7871 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -1.6650 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -0.5977 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 0.7049 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1954 0.9237 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6711 -1.6094 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0564 -1.1031 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7336 1.5283 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9880 1.1878 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3409 -0.6081 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6317 1.0962 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3609 1.2251 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8462 -0.9702 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -1.0864 -3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 0.6729 -3.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -0.2177 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 1.1201 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC04466727 $$$$ ZINC04466749 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 -1.1134 2.9162 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 3.6264 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 3.1699 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 1.9999 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 1.2935 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 1.7544 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.1691 1.6669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 3.8878 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 5.2321 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 5.8264 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 5.9967 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 6.8697 0.9669 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1159 6.9450 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 7.5207 -0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5505 7.9699 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 8.2284 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 8.6149 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 9.4984 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 9.9669 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 10.8433 2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 10.0460 4.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 8.9864 4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 7.8391 3.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 6.7805 3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 6.8985 2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 3.2713 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 4.5362 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 1.6422 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 1.2035 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 3.4179 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 5.4984 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 7.5596 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 9.1265 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 7.7140 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 9.1518 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 9.7456 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2948 9.7229 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4805 11.7074 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 11.1805 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 9.5731 4.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 10.7173 4.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 9.1726 4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 7.6513 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 5.7944 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 6.9168 4.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 6.0653 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 7.8378 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC04466749 $$$$ ZINC04467541 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 -3.8685 2.5417 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 3.3025 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 2.7832 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 1.4953 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 0.7317 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 1.2597 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -0.8808 0.9870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 1.2578 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 2.0442 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 0.6072 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -0.4000 2.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0256 -1.2550 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 0.9799 2.3321 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6373 1.6953 3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 1.0559 2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 1.5346 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 0.3564 4.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 0.4568 5.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 -0.7233 6.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -1.3409 6.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 -1.8422 5.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -1.3548 5.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -1.8537 4.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.6698 3.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 3.7396 -1.0540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 2.9501 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 4.3036 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 0.6684 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 0.3922 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 0.4150 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 0.0687 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 1.7560 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 2.2571 3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1910 2.0040 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -0.5714 3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 1.3847 5.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 -0.3933 7.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -1.4672 5.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 -0.5871 7.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -2.1721 7.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -2.6025 5.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -0.5954 5.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -2.3571 4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -2.5535 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 0.2143 3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -0.9028 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC04467541 $$$$ ZINC04468438 -OEChem-08230709453D 49 52 0 0 0 0 0 0 0999 V2000 -2.5025 0.9574 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 1.7421 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.0776 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 1.7804 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 3.1669 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 3.8319 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 3.1259 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 5.3437 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 5.9551 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 7.6825 -0.3263 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 7.7951 0.1147 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 6.0346 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 5.4501 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 6.2095 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 6.6041 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 7.3749 2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 7.7501 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 7.3558 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 6.5894 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9170 8.5278 1.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8702 8.9243 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1314 8.9448 3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 5.2108 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 3.9004 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 5.0181 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5945 6.0110 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 0.7777 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 1.5231 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 0.0036 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -0.0023 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.2521 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 3.6487 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 6.3091 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 7.6833 3.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 7.6498 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 6.2828 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6505 8.1680 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3193 9.8815 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 9.0184 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6407 9.9028 3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2003 9.0452 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7127 8.1965 3.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 3.5476 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 5.9916 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 4.4822 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 4.4433 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 6.1419 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 5.4739 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 6.9875 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC04468438 $$$$ ZINC04468559 -OEChem-08230709453D 45 48 0 0 0 0 0 0 0999 V2000 -2.5100 0.9594 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.7418 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.0750 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 1.7758 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.1626 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 3.8299 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 3.1256 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 5.3435 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 5.9527 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 7.6813 -0.2604 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 7.7649 0.1734 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 5.9978 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 5.3935 0.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 6.1324 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 6.5116 2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 7.2583 2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 7.6324 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 7.2623 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 6.5196 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 6.1611 -1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 7.6673 3.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 5.2110 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 3.8916 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 5.0390 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 6.0029 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 0.7732 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 1.5302 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 0.0089 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -0.0049 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 1.2460 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 3.6500 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 6.2207 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 8.2167 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 7.5582 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 5.3535 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 8.6302 4.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 7.7503 4.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 6.9172 4.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 3.5302 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 6.0191 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 4.5045 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 4.4709 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 6.1207 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 5.4671 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 6.9852 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC04468559 $$$$ ZINC04470479 -OEChem-08230709453D 53 57 0 1 0 0 0 0 0999 V2000 1.5156 -2.6199 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -2.1678 0.1083 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8796 -2.9545 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -2.3678 -2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.8296 -2.4924 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2236 -0.7626 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 -2.0804 -3.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 -1.1667 -4.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -1.3461 -6.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -2.4501 -6.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -3.3577 -5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -3.1734 -4.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -4.1984 -3.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -4.0510 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -2.5701 -1.5737 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7199 -2.1829 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -2.3526 -0.1059 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7942 -3.1706 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -0.9854 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 0.0065 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3498 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 1.9612 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 3.1609 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 3.7260 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 3.1145 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 1.9291 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 1.3497 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 3.8372 1.2198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -0.6866 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -0.1742 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -2.6392 -7.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -2.0573 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -3.6838 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -2.4409 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -2.9252 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -3.9900 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -1.5550 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -3.1426 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 -0.3090 -4.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -0.6320 -6.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 -4.2163 -5.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -5.1962 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -4.0686 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -4.4049 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -4.6268 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 -1.0073 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.7300 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 1.9717 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 3.6406 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2051 4.6499 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 1.4585 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 0.4259 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -3.1589 -8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 29 30 2 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC04470479 $$$$ ZINC04481528 -OEChem-08230709453D 46 49 0 1 0 0 0 0 0999 V2000 9.7569 -7.8380 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -6.3670 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9526 -5.5753 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9619 -5.8815 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5653 -5.7082 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0132 -5.6883 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6245 -5.5464 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0312 -4.1130 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2552 -3.1274 0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 -3.2568 0.4472 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 -2.2343 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 -1.0734 1.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -0.2015 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -0.5277 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -2.1538 0.7138 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 0.2478 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -0.2835 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 0.4454 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 1.7015 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 2.2339 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 1.5148 2.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 2.6157 2.3767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.5529 -4.1148 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 -5.9532 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7730 -6.2121 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6837 -8.3174 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 -8.3396 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6634 -7.9050 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9619 -4.8684 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9312 -6.6516 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 -6.6182 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6440 -4.8359 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -4.0629 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 0.7457 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -1.2633 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.0356 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 3.2143 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 1.9309 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9351 -3.4152 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 -3.8600 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5076 -5.6115 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1405 -7.0384 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9312 -5.4996 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6906 -5.1562 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9263 -6.7555 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7006 -6.6142 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC04481528 $$$$ ZINC04499386 -OEChem-08230709453D 47 49 0 1 0 0 0 0 0999 V2000 2.5121 5.5302 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 5.1530 0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7220 5.6221 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 5.6301 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 4.9013 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 5.3360 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 6.5059 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 7.2376 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 6.7993 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8627 7.1046 -2.2663 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 3.6975 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 3.0781 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 3.8470 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 3.2277 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 1.8404 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 1.0781 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 1.6916 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 0.8709 0.0241 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2764 -0.3406 0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 1.4071 -0.0723 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3520 3.9977 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 4.9194 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 5.8441 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 5.0003 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 4.0157 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 3.1440 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 5.1851 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 5.0611 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 6.6131 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 3.9901 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 4.7643 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 8.1512 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 7.3707 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 3.1639 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 4.9248 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 1.3578 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 0.0002 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 4.3481 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 5.5164 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 6.4257 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 6.5177 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7334 5.6521 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 4.4481 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 4.5685 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 3.3830 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 2.4515 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 2.5812 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC04499386 $$$$