ZINC00585266 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 -1.5970 5.3666 -5.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 4.2961 -4.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 4.7857 -3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 5.5716 -3.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 6.0474 -4.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 7.1805 -4.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4908 7.6257 -5.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 6.9582 -6.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 5.8369 -7.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 5.3790 -6.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 3.9538 -6.1361 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 5.9856 -2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 6.8080 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 7.1914 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 6.7614 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4285 5.9446 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 5.5602 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7758 5.4810 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3872 4.6567 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 7.1396 1.4489 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 4.3911 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 3.7540 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 3.2480 -0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5086 3.4945 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 3.9021 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 3.3457 2.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0237 3.8065 3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 1.8281 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 1.2376 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 0.2858 1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 1.8043 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 3.6293 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 3.0137 -4.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 5.5712 -4.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 5.0112 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 6.2800 -5.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 7.7071 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 8.5019 -5.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9458 7.3153 -7.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 5.3185 -8.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 7.1436 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 7.8276 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 4.9273 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 4.9088 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4093 6.3465 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2596 4.3218 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 4.6150 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 3.6012 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 3.6833 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 4.9808 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 1.4013 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 1.6121 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 3.3007 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 2.2256 -4.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 2.7055 -5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 3.1963 -3.8733 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 11 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 12 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 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 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 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 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 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 21 22 2 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 23 24 1 0 0 0 0 23 31 1 0 0 0 0 23 25 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 28 1 0 0 0 0 26 32 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC00585266 $$$$ ZINC00589395 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 -3.9823 10.5478 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 9.3529 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 8.2516 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 7.1032 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 5.9952 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 4.8283 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 4.7619 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 5.8746 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 7.0401 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 3.5085 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 3.4245 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 2.0637 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.3813 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 0.0190 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -0.6775 -0.0128 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 -0.0164 1.3613 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 2.2844 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -2.4135 -0.0227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 4.5598 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 4.7680 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 5.8257 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 6.6853 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 6.4875 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 5.4305 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 8.0374 0.0011 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 7.6868 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 8.3734 -1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 9.3290 0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 10.8307 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 10.2762 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 11.3879 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 9.0700 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 9.6245 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 6.0474 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 3.9666 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 5.8248 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 7.9037 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 1.9306 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -0.5214 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.5513 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 4.1001 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 5.9855 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 7.1622 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 5.2774 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 10.0002 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 9.4142 0.5989 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 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 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 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 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC00589395 $$$$ ZINC00603813 -OEChem-08230709443D 53 56 0 1 0 0 0 0 0999 V2000 2.5059 1.2735 2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 2.0648 1.2703 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.0780 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 3.1433 1.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 2.8274 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 4.2042 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 4.8025 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 4.0244 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 2.6477 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 2.0484 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 0.3193 0.8085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 4.6776 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4141 5.7599 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 4.1896 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 4.6857 -2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 6.2196 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 6.4808 -4.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 5.2990 -4.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 4.1004 -3.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 4.3151 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 3.5102 1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7676 4.8854 1.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 4.6330 2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8732 5.0901 2.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 4.7568 3.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9492 5.1753 3.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5816 4.7385 4.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9589 3.8763 5.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6707 3.4471 5.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 3.8790 4.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 3.5959 3.5376 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 0.5411 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 0.7740 3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 2.0299 3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.8124 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 5.8782 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 2.0399 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 3.0999 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 4.5781 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 4.3966 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 6.5714 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 6.7021 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 6.4524 -4.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 7.4329 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 5.1105 -5.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 5.5017 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 3.5281 -4.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 3.4623 -3.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 5.4727 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 5.8462 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5877 5.0732 4.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4753 3.5436 6.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 2.7762 6.0827 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 3 2 0 0 0 0 2 4 2 0 0 0 0 2 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 35 1 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 12 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 16 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 18 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 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 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 M END > ZINC00603813 $$$$ ZINC00604123 -OEChem-08230709443D 51 55 0 0 0 0 0 0 0999 V2000 -4.1544 -3.9182 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -2.5473 -0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -2.2349 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -3.2249 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -2.9047 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -1.5914 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -0.6012 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -0.9172 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 0.0878 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 1.4159 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 2.2807 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 1.8260 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 2.6853 -3.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 4.0126 -3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 4.4871 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 3.6297 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 4.0749 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 3.2856 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 1.9334 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.3625 2.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.4381 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 2.3019 2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 3.5192 2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 4.6386 2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 4.5448 3.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 3.3414 4.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 2.2270 4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 5.9375 4.5032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -3.9057 -1.6733 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -3.9766 -1.0575 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -5.0782 -1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -2.6623 -1.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -4.3510 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 -4.2409 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 -4.5299 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2003 -4.0295 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -4.2463 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -1.3437 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 0.4194 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 -0.1448 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 0.7996 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 2.3338 -3.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 4.6750 -3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 5.5183 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 5.5763 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 3.2773 5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 1.2949 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -4.5580 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -5.3022 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -4.4151 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -3.5606 1.1724 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 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 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 19 2 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 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 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 24 25 1 0 0 0 0 24 45 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 46 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > ZINC00604123 $$$$ ZINC00607284 -OEChem-08230709443D 61 65 0 1 0 0 0 0 0999 V2000 3.0914 8.8095 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 8.3657 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 8.7961 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 6.8659 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 6.1665 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 4.8315 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 4.7108 -0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 6.0027 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 3.5214 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 3.4276 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 4.1901 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.0815 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 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -0.6909 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -0.0066 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 1.3911 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 2.3253 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 3.7226 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 3.7622 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9246 2.7280 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7483 1.6456 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 1.5988 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 2.6305 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6421 0.6325 -0.0451 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 6.7764 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 6.9755 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4827 7.5947 1.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4693 8.5157 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9162 7.9027 2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3378 8.4731 2.8290 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6522 8.6913 3.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2856 7.4386 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7239 7.0186 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4184 7.0063 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 6.6576 0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3663 9.6727 2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 8.3476 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 9.8943 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 8.5029 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 8.8276 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 8.4799 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 9.8809 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 8.3342 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -0.5531 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -1.7708 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 -0.5477 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1479 4.6033 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7758 2.7599 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 0.7533 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 2.5933 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2914 6.1122 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 7.7398 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 7.6397 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 6.0121 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2346 8.6324 3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8961 6.9866 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3600 6.5706 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2726 7.8802 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 10.0843 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 8 2 0 0 0 0 4 5 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 19 1 0 0 0 0 7 8 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 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 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 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 48 1 0 0 0 0 17 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 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 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 36 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC00607284 $$$$ ZINC00658959 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 5.5758 4.7820 4.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 3.6367 3.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 3.7464 2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 2.6907 1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 1.5332 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 1.4240 3.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 2.4739 4.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2395 2.3323 6.1772 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 4.9180 1.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 4.8398 0.2077 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 4.1063 -0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 6.1577 -0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 3.8639 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 4.4689 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 3.7070 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 2.3316 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 1.7264 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 2.4948 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 1.5572 0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 2.0514 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 3.1995 -0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 1.1975 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -0.1229 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 -0.9130 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -0.4027 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 0.9039 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 1.7063 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 -1.2736 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -1.4029 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 -2.6604 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 -0.6416 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 4.6725 4.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 4.7786 5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 5.7232 4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2153 2.7747 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 0.7121 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 0.5177 4.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 5.7774 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 5.5384 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 4.1802 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 0.6566 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 2.0254 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.6659 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -0.5239 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -1.9336 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 1.2962 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 2.7260 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 -1.8531 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 -2.0328 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 -0.4149 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 -2.5682 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 -3.2903 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 -3.1106 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5856 0.3464 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2441 -1.2715 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 -0.5494 1.3240 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 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 35 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 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 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 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 20 21 2 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 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 28 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 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 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC00658959 $$$$ ZINC00659843 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -1.1887 6.2116 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 5.6494 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 6.3915 1.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 5.8267 2.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 6.7972 3.4396 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 5.9321 4.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 7.7922 2.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 7.6315 4.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 8.8555 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 9.5080 4.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 8.9410 5.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 7.7186 5.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 7.0644 5.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 9.8363 6.0377 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 4.2561 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.9296 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 2.6266 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6372 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 1.9589 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 3.2588 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 0.3160 -0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 -0.7021 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.4747 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -2.1231 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -2.4798 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -3.9571 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -4.0070 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -3.0941 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 6.0323 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 7.2840 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 5.7252 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 4.8671 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 9.3001 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 10.4622 3.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 7.2754 6.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 6.1098 5.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 4.6977 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 2.3735 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.1883 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 3.5072 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 0.1323 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -2.2487 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -1.8454 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -2.3840 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -4.6280 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -4.1996 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -5.0257 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -3.6192 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -3.6916 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -2.5376 0.4979 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 15 1 0 0 0 0 3 4 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 7 2 0 0 0 0 5 8 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 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 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 35 1 0 0 0 0 13 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 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 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 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 > ZINC00659843 $$$$ ZINC00663538 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 -4.8311 5.6231 5.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 5.4529 4.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 4.3897 3.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 4.7335 3.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 5.9119 4.1923 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 6.3258 4.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 3.9661 2.9451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 2.7593 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 2.3394 2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 1.9798 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 0.7337 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.1293 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -1.1382 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 -1.5216 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -0.6776 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 0.4970 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 0.9033 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 2.3755 1.3131 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -1.0943 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 -2.3287 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -2.7092 -2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6717 -1.8727 -2.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6085 -0.6489 -2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 -0.2556 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -2.0266 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -3.3224 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 -4.1452 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 -3.6891 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 -2.4017 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 -1.5718 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -4.5042 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -5.8156 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 0.0741 1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8457 5.2233 6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 6.6822 5.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 5.0870 4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 3.4886 3.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 4.3005 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -2.4758 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 -2.9845 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 -3.6635 -3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 -2.1763 -3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 -0.0001 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 0.7003 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -3.6789 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 -5.1470 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -2.0504 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 -0.5710 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 -6.3606 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -6.3456 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -5.7407 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 0.5828 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 -0.8955 1.2831 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 37 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 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 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 25 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 19 1 0 0 0 0 16 17 1 0 0 0 0 17 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 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 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > ZINC00663538 $$$$ ZINC00666704 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 -5.9753 -2.1347 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9209 -0.8063 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 -0.1398 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.7545 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -0.0844 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 1.2205 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 1.8392 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6240 1.1599 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 1.7591 -2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4886 3.0920 -2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 1.9416 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 3.0754 -1.0188 O 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 1.2207 1.9876 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 1.2442 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 1.8728 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 3.2614 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 4.0095 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 3.3686 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 5.3589 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 3.9380 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 3.3350 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 4.2688 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 4.2045 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 5.3623 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 6.5901 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2609 6.6676 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 5.5133 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 5.2667 0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0060 5.2850 0.2795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9680 -2.5517 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -2.7536 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 -2.1119 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 -1.7617 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -0.5665 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 2.8460 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 3.4507 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 3.7415 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 3.1004 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 0.4671 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.1708 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 1.2929 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 3.9422 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 5.8393 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0301 3.2514 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 7.4912 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 7.6266 0.5705 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 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 11 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 9 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 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 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 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 43 1 0 0 0 0 20 44 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 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 45 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 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 28 29 1 0 0 0 0 M END > ZINC00666704 $$$$ ZINC00673762 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -8.1491 -0.3981 4.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8387 -1.6252 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5638 -1.8912 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2816 -3.0146 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2681 -3.8777 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5452 -3.6102 3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8291 -2.4822 3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4489 -4.5469 3.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 -5.0149 1.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -4.8702 -0.2878 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 -3.7831 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0768 -6.1761 -0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 -4.3818 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -5.3373 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -4.9579 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -3.6149 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 -2.6582 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 -3.0438 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -3.2273 1.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -3.8922 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 -4.8789 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -3.4218 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -2.2892 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -1.8558 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -2.5407 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -3.6634 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -4.1083 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -5.8142 -0.9837 I 0 0 0 0 0 0 0 0 0 0 0 0 -9.0721 -3.3035 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9010 -0.6424 4.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2415 -0.0518 4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5295 0.3873 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3515 -1.2196 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 -2.2715 4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -4.1842 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 -4.5913 4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 -5.5427 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2607 -5.8895 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -6.3814 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -5.7046 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -1.6136 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -2.3000 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -2.4799 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -1.7539 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -0.9801 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -2.1967 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -4.1933 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0020 -3.8059 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2981 -2.3678 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4878 -3.9457 -0.4041 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 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 34 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 11 2 0 0 0 0 10 12 2 0 0 0 0 10 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 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 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 20 21 2 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 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 28 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > ZINC00673762 $$$$ ZINC00674751 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 16.1714 3.2209 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0441 1.8521 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7443 0.7961 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6962 1.9001 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5867 1.4967 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7473 2.3108 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4109 1.9872 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9113 0.8442 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7544 0.0320 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0913 0.3567 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5970 0.5237 -0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1523 -0.6676 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -0.8589 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0700 -0.0544 -0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0386 -1.9241 0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -2.1612 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 -1.8267 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -2.0624 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 -2.6312 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -2.9606 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8467 -2.7319 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -2.9303 -0.9972 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -2.1190 -2.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -2.8419 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -4.5032 -1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 -4.9246 -2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -6.1100 -2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 -6.5240 -3.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -5.7582 -4.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -4.5759 -4.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 -4.1580 -3.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -6.1651 -5.9695 F 0 0 0 0 0 0 0 0 0 0 0 0 15.7068 3.1867 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2255 3.4780 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6725 3.9732 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6537 -0.1791 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7985 1.0532 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2798 0.7619 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1974 2.6523 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7504 2.1571 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6056 0.9249 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1366 3.2007 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7557 2.6233 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3668 -0.8559 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7491 -0.2780 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3285 -0.5822 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7025 -1.5232 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 -2.5264 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 -1.3831 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 -1.8025 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 -3.4006 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 -2.9931 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -5.1323 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 -6.7078 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -7.4435 -3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -3.9801 -5.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 -3.2360 -3.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 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 48 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 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 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 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > ZINC00674751 $$$$ ZINC00675307 -OEChem-08230709443D 49 51 0 0 0 0 0 0 0999 V2000 -6.1065 -1.9775 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -2.9560 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 -3.9203 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -3.7486 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -2.1895 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 -0.8092 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 -0.1010 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -0.7803 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -2.1725 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -2.8692 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -4.7557 0.5173 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -0.0277 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -0.6214 0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 1.3168 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 2.0355 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 3.2789 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 3.9841 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 3.4580 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 2.2228 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 1.5102 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 4.3639 0.0443 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 5.2439 1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 3.4138 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 5.3156 -1.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 6.3305 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 6.6865 -0.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 7.6903 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 8.3462 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 7.4549 -2.7584 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0883 -1.4128 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0423 -2.5319 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0266 -1.2905 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -4.5607 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9350 -4.5356 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 -3.3515 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 -3.0578 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 -4.3729 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -4.3798 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 -0.2847 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 0.9766 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -2.7036 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 1.7857 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 3.6920 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 4.9493 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 1.8146 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 0.5453 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 5.1629 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 7.9790 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 9.1783 -2.4998 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 5 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 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 41 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 42 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 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 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 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 47 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 27 28 2 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 M END > ZINC00675307 $$$$ ZINC00692104 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -10.0797 4.6430 -14.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0571 5.4710 -13.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2656 4.5543 -12.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4399 3.5694 -13.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7633 2.5604 -12.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3447 5.3846 -11.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1269 6.5422 -11.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 4.8408 -10.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9889 5.6373 -9.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 6.6234 -10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 7.4120 -9.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 7.2260 -7.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2696 6.2386 -7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0397 5.4388 -8.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 6.0371 -5.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0412 5.1767 -5.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 6.8074 -5.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 6.6179 -3.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 5.7522 -2.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 5.7119 -1.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 6.5321 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 7.4733 -2.3143 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 6.6419 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 5.7399 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 4.4301 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 3.6041 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 4.0849 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 5.3932 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 6.2207 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5613 3.8852 -14.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7628 4.1579 -13.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6436 5.2961 -14.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5755 6.2289 -12.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3740 5.9562 -13.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9559 4.0024 -11.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 3.0418 -13.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6797 4.1141 -13.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 3.0927 -11.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5238 1.9634 -11.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 1.9064 -12.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 3.8975 -10.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1236 6.7737 -11.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 8.1762 -9.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 7.8440 -7.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 4.6701 -7.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 7.4939 -5.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 6.3429 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 7.6728 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 4.0531 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 2.5818 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 3.4382 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 5.7687 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 7.2427 0.6355 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 3 6 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 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 41 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 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 45 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 46 1 0 0 0 0 18 22 1 0 0 0 0 18 19 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 23 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 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 M END > ZINC00692104 $$$$ ZINC00702464 -OEChem-08230709443D 59 63 0 1 0 0 0 0 0999 V2000 -0.2804 -1.3738 -6.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 -1.7907 -5.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -1.3589 -3.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -0.5517 -3.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -0.1133 -2.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -0.4785 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -1.2878 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 -1.7261 -2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 -2.5180 -3.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 -2.8548 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.0015 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7608 -0.3747 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -0.5306 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 -1.8653 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -2.6113 0.8559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -2.3083 1.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -2.1143 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 -1.4657 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -0.2110 0.7884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 0.2834 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.6017 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 2.2245 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 1.5086 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 2.1465 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 1.4728 0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 3.6457 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 4.2248 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 3.7338 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -2.0662 1.6562 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -0.5707 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 -0.8543 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -0.6501 3.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5310 -0.9156 3.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4119 -1.3748 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9776 -1.5743 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 -1.3141 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 -1.5083 -0.4525 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 -1.7869 -7.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.2854 -6.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 -1.7313 -6.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -0.2650 -4.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 0.5158 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -1.5750 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -1.9434 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -3.4887 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -3.3893 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 2.0906 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 3.9088 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 4.0300 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 3.8849 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 5.3138 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 4.1142 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 4.0954 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 -0.2624 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9588 0.2268 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 -0.2872 3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8713 -0.7599 4.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4399 -1.5774 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6659 -1.9328 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 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 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 18 29 1 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 21 22 1 0 0 0 0 21 47 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 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC00702464 $$$$ ZINC00708281 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 5.6878 -8.2154 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -7.2151 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 -6.0155 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 -5.0966 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -5.3785 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 -6.5823 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 -7.4992 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -4.4500 -0.7949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -4.3856 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -5.3005 0.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -5.2387 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -4.2618 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 -3.3466 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -3.4120 -0.9424 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -2.0515 -1.2500 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -1.2757 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -1.5197 -2.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -0.8601 -3.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 0.1104 -4.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 0.0677 -3.4971 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 1.0017 -5.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -6.1896 1.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -6.0688 1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -4.8982 2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 -4.7804 2.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 -5.8303 2.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -6.9989 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -7.1213 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7835 -5.7005 3.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -8.0248 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -9.2232 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 -8.1215 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 -5.7969 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -4.1598 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -6.8027 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -8.4371 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -3.8512 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.8936 -4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 0.4643 -5.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 1.2919 -5.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -6.9410 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 -4.0796 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 -3.8689 3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -7.8169 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -8.0342 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 -6.0482 4.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 -4.6560 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 -6.3034 2.6013 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 9 1 0 0 0 0 8 37 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 22 1 0 0 0 0 12 13 2 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 20 1 0 0 0 0 16 17 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 21 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 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 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC00708281 $$$$ ZINC00709204 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 -2.3575 6.8778 -6.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 5.9257 -7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 4.6901 -6.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 3.8274 -7.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 4.1927 -8.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 5.4301 -8.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 6.2881 -8.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 7.6330 -9.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 3.3192 -8.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2559 1.8663 -8.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 1.5774 -7.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 2.4660 -6.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 2.2228 -5.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 3.0848 -4.6983 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 2.6973 -3.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 2.0562 -3.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.6672 -2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 1.9095 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 2.5387 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 2.9385 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4079 -0.0048 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 1.2586 1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.3495 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 2.6708 0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 0.5714 -4.7131 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 0.0723 -6.2664 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 1.3787 -9.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6071 1.1487 -8.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 7.5152 -6.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 6.3108 -6.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 7.4960 -7.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 4.4026 -5.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9992 5.7227 -9.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 8.3699 -8.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 7.9342 -8.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5135 7.5678 -10.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3233 3.6661 -8.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 1.8661 -4.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 1.1718 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 2.7205 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 3.4327 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 2.7341 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 3.3473 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2425 0.3053 -9.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 1.5877 -10.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 1.8960 -9.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2105 1.5023 -7.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1250 1.3579 -9.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4485 0.0745 -8.3302 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 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 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 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 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 13 14 2 0 0 0 0 13 25 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 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 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 27 44 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 28 49 1 0 0 0 0 M END > ZINC00709204 $$$$ ZINC00755097 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 7.9594 -0.4381 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8147 -1.6669 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -1.3147 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -2.2924 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 -3.4089 -1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 -2.0086 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 -1.5790 -3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -1.4332 -4.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -1.7513 -4.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -2.1297 -2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -2.5180 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -2.5335 -2.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -2.1609 -3.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -1.7623 -4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -1.3885 -5.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -1.4090 -6.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -1.7964 -5.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -2.1655 -4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9226 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -2.5340 0.0023 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -3.0075 0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -2.9402 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 -0.7761 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -0.0544 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 1.3244 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 1.9825 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 1.2597 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.1192 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 3.7144 0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 -1.3086 -4.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 0.3536 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 -0.0900 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 -0.7025 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -2.4585 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8027 -2.0149 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 -2.8075 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -1.0864 -6.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -1.1213 -7.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -1.8046 -5.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -2.4644 -3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 -3.4206 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 -0.5682 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 1.8884 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 1.7728 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -0.6836 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9767 -5.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3622 -0.5323 -3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5673 -2.2213 -4.0322 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 5 2 0 0 0 0 4 6 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 30 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 36 1 0 0 0 0 12 13 2 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 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 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 2 0 0 0 0 20 22 2 0 0 0 0 20 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 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 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC00755097 $$$$ ZINC00766056 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 6.1478 1.2162 -7.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 0.3192 -6.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -0.6664 -5.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -0.7535 -5.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 0.1462 -5.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 1.1295 -6.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 0.0529 -5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 0.6694 -4.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 0.7039 -3.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.2568 -2.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 1.2718 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.4668 -2.9478 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.1834 -4.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 1.7874 -0.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.2029 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 1.6843 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 3.2129 1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 3.7957 0.7959 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6906 3.5077 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 3.2531 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 5.3214 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 5.8707 -0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 -2.0056 -4.2130 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -3.2023 -5.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -3.0578 -6.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 -4.0000 -7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -5.0815 -6.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -5.2257 -5.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -4.2897 -4.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -4.4477 -3.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 -5.6339 -2.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 1.9862 -7.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 0.3898 -6.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -1.3663 -5.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.8315 -7.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -0.9946 -5.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 0.5743 -6.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 1.0536 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 0.1158 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 1.5128 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.3630 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 1.2627 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 3.5329 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 3.5635 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 3.5533 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 3.6551 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 5.7008 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 5.6100 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 6.8361 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -2.2113 -7.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -3.8904 -8.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -5.8148 -7.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -6.0711 -4.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -4.5215 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 -3.5834 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -5.7993 -1.8344 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 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 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 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 13 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 14 1 0 0 0 0 12 13 1 0 0 0 0 14 20 1 0 0 0 0 14 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 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 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 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 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 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC00766056 $$$$ ZINC00773650 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 1.4227 1.6154 -0.0028 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 -1.2315 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 -0.8540 2.9300 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 3.3820 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 2.4650 3.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 1.0954 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 0.6578 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 2.9409 4.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 4.2681 5.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 4.1245 6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 2.8344 6.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 2.1871 5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 5.2104 7.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 6.3985 7.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 7.4077 8.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0968 7.2376 8.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 6.0563 8.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 5.0437 7.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 8.2264 9.7025 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 5.4988 4.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 5.9989 3.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 6.0735 4.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 7.3003 3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 7.7402 4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 8.0021 5.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 6.6368 4.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 9.0215 3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 9.4323 4.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 2.7053 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 1.2543 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 1.2639 -0.8996 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 -0.2425 1.2411 -2.1283 H 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 -0.4548 3.6378 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 4.4423 2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 0.3809 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -0.4008 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 6.5303 6.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 8.3300 8.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 5.9280 9.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 4.1230 7.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 5.6747 5.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 7.1137 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 8.0864 4.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 7.0893 6.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 8.3155 6.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 8.7882 6.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 6.4503 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 6.9502 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 5.7240 4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 8.8349 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 9.8075 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 10.2403 3.6981 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 41 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 2 0 0 0 0 12 15 1 0 0 0 0 13 14 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 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 44 1 0 0 0 0 20 45 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 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 29 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 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 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 M END > ZINC00773650 $$$$ ZINC00774508 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 -3.7053 -0.9684 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -0.3669 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 1.0591 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 1.7515 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 1.1747 1.7817 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 3.1669 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 3.8553 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.1537 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 3.8830 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 5.2699 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 5.4048 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 4.1793 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 3.3518 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 6.6612 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 7.8944 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 9.0602 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4235 9.0075 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0743 7.7876 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 6.6134 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1642 5.0822 0.0986 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 6.3272 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 6.7705 -1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 6.8063 1.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 7.8610 1.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4892 7.7177 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 9.2261 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 10.3276 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 10.2649 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 8.8998 2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 7.7983 2.5121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1113 6.8258 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 7.9861 3.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -0.6436 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -0.6339 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -2.0561 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 -0.6917 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 -0.7014 0.8966 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 2.1149 1.2504 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 3.7098 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 4.9353 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 7.9373 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 10.0161 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9965 9.9228 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1537 7.7525 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 6.4529 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 9.2708 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 9.3694 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 11.3002 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 10.1843 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 10.4082 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 11.0496 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 8.8551 3.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 8.7565 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 7.9584 4.4839 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 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 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 2 0 0 0 0 12 15 1 0 0 0 0 13 14 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 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC00774508 $$$$ ZINC00774605 -OEChem-08230709443D 51 53 0 1 0 0 0 0 0999 V2000 -1.2424 3.3786 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 2.5121 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 2.7100 1.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0527 3.7710 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 2.1870 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.9415 2.5764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2205 0.8805 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 2.4645 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 3.8775 2.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 2.1310 3.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 1.1991 4.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 0.2460 4.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 1.3341 6.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.9838 7.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 1.8399 8.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 1.2478 7.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 0.8853 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.1580 5.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -0.1452 4.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -0.8294 3.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.2056 4.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 -0.9044 5.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -0.2253 6.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 2.6566 7.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 2.0293 7.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 2.6600 7.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 3.9133 7.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 4.5415 8.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 3.9219 8.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 4.7144 8.6835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 3.2376 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 3.0886 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 4.4270 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 1.4637 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 2.8021 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 2.7344 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 1.1260 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 2.3280 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 1.9795 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 2.2444 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 4.2779 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 2.9272 4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 0.1517 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -1.0681 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 -1.7372 3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 -1.2014 5.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 0.0091 7.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 1.0510 6.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 2.1745 7.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 4.4028 8.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 5.5197 8.7914 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 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 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 17 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 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC00774605 $$$$ ZINC00774634 -OEChem-08230709443D 54 56 0 1 0 0 0 0 0999 V2000 -1.3762 2.5132 -3.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 1.8535 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 2.3350 -1.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1444 2.1447 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 1.5829 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 1.9560 1.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 1.4140 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 0.6148 2.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 1.7883 3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 2.9038 4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 2.8129 5.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 1.8883 5.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 1.1817 4.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 0.0013 3.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -0.6277 2.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -1.7332 2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 -2.2137 3.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 -1.5925 4.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8512 -0.4890 4.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -3.4189 2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 -3.1227 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 -4.6155 2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 3.9126 4.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 3.5111 3.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 4.4539 3.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 5.7961 3.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 6.2014 4.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 5.2671 4.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 5.7775 4.9394 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 3.7367 -1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 2.1702 -4.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 2.2433 -3.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 3.5961 -3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 2.1234 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 0.7706 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 0.5094 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 1.8428 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 2.5932 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -0.2512 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 -2.2229 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3677 -1.9724 4.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0721 -0.0050 5.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 -3.6491 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 -2.8925 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3724 -3.9944 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 -2.2702 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 -4.8265 3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 -5.4872 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -4.3852 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 2.4638 3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 4.1434 3.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 6.5301 3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 7.2504 4.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 3.9797 -1.2024 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 3 5 1 0 0 0 0 3 30 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 38 1 0 0 0 0 7 8 2 0 0 0 0 7 9 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 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 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 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 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 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 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 30 54 1 0 0 0 0 M END > ZINC00774634 $$$$ ZINC00774747 -OEChem-08230709443D 55 57 0 0 0 0 0 0 0999 V2000 -0.2841 2.1531 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 1.5535 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 1.8683 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 1.4072 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.6668 2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 0.1980 3.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 0.4623 4.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 1.1964 4.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.6825 3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 2.4737 3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 2.8256 4.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 3.6044 3.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 3.6030 2.6994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 2.9982 2.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 4.2460 4.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 5.0203 5.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 5.6153 6.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 5.4450 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3725 4.6779 4.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 4.0817 4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 3.1246 2.6312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 2.5035 6.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 3.2451 6.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 1.3866 6.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 1.0654 7.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 -0.2442 8.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2412 -0.0913 7.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -1.3712 7.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -0.5796 9.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -1.8028 10.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 1.9130 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 1.7380 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 3.2355 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 0.4710 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 1.9686 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 0.4564 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -0.3785 3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 0.0911 5.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 1.3998 5.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 5.1540 6.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 6.2157 7.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0566 5.9129 6.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3590 4.5478 4.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 0.7954 5.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 0.9565 8.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 1.8683 8.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 0.1477 6.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -1.0242 8.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 0.7117 8.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -1.4802 7.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -2.3042 7.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -1.1323 6.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 -0.6886 10.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 0.2233 10.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 -2.0776 10.9864 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 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 2 0 0 0 0 12 15 1 0 0 0 0 13 14 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 22 23 2 0 0 0 0 22 24 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 25 45 1 0 0 0 0 25 46 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 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 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 M END > ZINC00774747 $$$$ ZINC00774752 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 1.2833 1.5795 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 1.2129 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.8981 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 1.6712 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 3.0130 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 3.4402 2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 2.5133 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 1.1596 3.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 0.7474 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 2.9619 4.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 4.2700 5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 4.1038 6.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 2.8207 6.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 2.1957 5.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 5.1640 7.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 6.3408 6.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 7.3238 7.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 7.1437 9.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 5.9788 9.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 4.9849 8.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 3.5195 9.3733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 5.5030 4.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 6.1455 3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 5.9219 4.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 7.1510 4.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 7.3979 4.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 7.5411 6.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 6.2181 4.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 8.6816 4.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 8.9122 4.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 2.6601 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 1.0914 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 1.2480 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 0.1323 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 1.5666 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 1.6369 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 2.9787 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 3.7280 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 4.4882 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 0.4375 3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 -0.2988 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 6.4830 5.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 8.2359 7.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 7.9162 9.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 5.8437 10.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 5.4096 5.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 7.0490 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 7.9916 4.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 6.6266 6.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 7.7170 6.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 8.3816 6.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 6.1161 3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 6.3940 4.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 5.3036 4.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 8.5796 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 9.5221 4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 9.7114 4.3657 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 41 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 2 0 0 0 0 12 15 1 0 0 0 0 13 14 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 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 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 29 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 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 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 M END > ZINC00774752 $$$$ ZINC00774796 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 5.7840 4.5452 3.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 3.2820 2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 2.1258 3.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 3.5309 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 3.8716 1.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 4.1337 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 4.0874 -0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 4.4754 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 3.5727 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 4.3563 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 5.5221 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 5.7360 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 7.0375 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 7.0947 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 8.3142 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 9.4814 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 9.4316 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 8.2186 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 10.6835 0.4900 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2946 10.6412 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 11.7560 0.6227 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4682 11.0129 0.7953 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 2.0937 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 1.4681 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 0.0918 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -0.6679 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 -0.0540 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 1.3235 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 2.0934 1.6335 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 2.9262 3.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 2.6938 4.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 4.7987 3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 4.3679 4.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 5.3690 3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 1.2258 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 1.9484 4.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 2.3792 3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 2.6310 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 4.3547 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 3.9085 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 6.1856 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 8.3598 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 8.1815 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 2.0594 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.3935 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -1.7448 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -0.6520 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7564 2.0263 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1547 3.7500 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8109 2.4627 4.6310 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 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 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 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 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 12 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 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 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 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00774796 $$$$ ZINC00775757 -OEChem-08230709443D 54 56 0 1 0 0 0 0 0999 V2000 -1.2090 0.2920 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -0.5169 2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 -1.7854 3.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 0.3262 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -0.8946 1.1137 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 0.0039 -0.8664 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -2.1071 -0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -2.0964 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -0.4916 -2.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 0.8559 -2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 1.2003 -4.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 0.2133 -5.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -1.1246 -4.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.4827 -3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -3.1590 -3.0608 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 0.5579 -6.5104 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4661 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 2.0600 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 2.1558 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 3.6206 0.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2792 3.9693 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 4.1451 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 3.7396 2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 4.5700 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 4.1958 4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 2.9960 4.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 2.1680 3.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 2.5398 2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 4.1366 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 3.7784 -2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.3086 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 0.5652 3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 1.1957 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -2.3616 3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -1.5122 4.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -2.3860 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 1.2299 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.5994 3.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -0.2501 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 1.6256 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 2.2412 -4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -1.8884 -5.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 1.6823 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 3.7249 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 5.2323 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 5.5094 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 4.8429 5.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 2.7057 5.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 1.2308 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 1.8930 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 3.6924 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 5.2215 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 4.0740 -3.0984 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 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 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 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 18 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 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 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 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 43 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 30 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 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 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC00775757 $$$$ ZINC00785012 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 1.7707 14.1261 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 12.6426 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 11.8641 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 10.5046 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 9.9190 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 10.7044 -3.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 12.0628 -3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 10.0742 -4.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 8.5426 -2.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 7.8513 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 6.5257 -1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 5.8631 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 6.5137 1.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 7.8395 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 8.5088 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 8.5179 2.3671 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 4.3620 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 3.7358 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 4.4362 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 2.2357 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 1.7961 0.0289 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.0342 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -0.6615 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -2.0424 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 -2.7334 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -2.0434 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -0.6625 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -4.4694 -0.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 14.6436 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 14.4775 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 14.3300 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 12.3201 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 9.8973 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 12.6735 -4.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 9.7628 -5.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 10.7986 -4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 9.2055 -4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 8.0733 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 8.0285 3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 9.4840 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 4.0676 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 4.0502 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 1.8550 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 1.8297 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -0.1228 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -2.5837 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -2.5854 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -0.1246 0.0509 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 8 1 0 0 0 0 7 34 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 15 2 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 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 19 2 0 0 0 0 18 20 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 22 27 2 0 0 0 0 22 23 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 2 0 0 0 0 25 28 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 > ZINC00785012 $$$$ ZINC00809862 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 2.5209 3.8816 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 3.1411 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 1.7786 0.0002 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 -1.2075 1.7312 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 3.1330 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 3.8500 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 5.1883 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 5.8191 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 5.1789 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 3.8641 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 3.1580 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 7.2063 0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 7.8910 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 9.2513 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 11.4793 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 9.9320 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 11.1520 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7470 9.2076 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 7.8440 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 7.2195 0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 7.0440 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 6.3577 -1.5780 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7667 5.4624 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4223 5.4204 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6073 4.7222 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1363 4.0557 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4828 4.0909 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3004 4.7921 -2.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6231 3.1740 -0.9971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 4.0653 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 4.8327 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 3.2824 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 1.2347 -0.0108 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 -2.1331 1.1748 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0904 2.9932 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 2.1988 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 3.7712 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 7.6924 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 9.7219 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8925 6.2309 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8073 7.6907 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0076 5.9367 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1197 4.6932 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8981 3.5698 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7913 4.8198 -3.4607 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 36 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 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 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 13 40 1 0 0 0 0 14 21 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 41 1 0 0 0 0 19 20 2 0 0 0 0 20 22 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 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 30 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC00809862 $$$$ ZINC00847488 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 7.3726 -6.0047 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 -6.0184 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -7.1949 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 -7.2119 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -6.0541 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -4.8695 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 -4.8560 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -3.6943 0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -3.7503 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -4.8969 1.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 -4.9509 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -3.8587 1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -2.7118 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -2.6590 0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -1.2640 0.8437 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -0.1311 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -0.2902 -0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 0.6382 -0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.8217 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 1.5649 -0.3731 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 3.0428 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -6.1426 1.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -6.1744 2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -5.0747 3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -5.1075 3.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -6.2374 3.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 -7.3361 2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 -7.3079 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -8.5658 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -6.2216 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 -6.7606 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 -5.0221 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -8.1025 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -8.1325 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -6.0690 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -3.9374 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.8398 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 3.6637 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 2.7357 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 3.6122 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -6.9571 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -4.1936 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -4.2512 3.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 -6.2620 3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 -8.1662 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 -9.2392 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 -8.2761 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 -9.0715 1.5237 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 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 22 1 0 0 0 0 12 13 2 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 20 1 0 0 0 0 16 17 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 21 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 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 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC00847488 $$$$ ZINC00847489 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 4.7550 -3.7108 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -5.0744 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -6.0833 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -7.3344 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -7.5802 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -6.5748 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -5.3180 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -4.2988 -0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -4.2608 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -5.2637 0.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -5.2273 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -4.1878 0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -3.1846 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.2240 -0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -1.8067 -0.5338 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -0.7708 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -0.9248 -1.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -0.0743 -2.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 1.0181 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 0.7917 -2.1556 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 2.1382 -3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 -6.2697 1.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -6.1959 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -5.0384 2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -4.9674 3.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 -6.0503 3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 -7.2056 2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -7.2816 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -8.5414 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -3.0942 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 -3.8113 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -3.2407 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 -5.8945 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -8.1214 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 -8.5583 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 -6.7662 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -3.6185 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 2.9091 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 1.7499 -3.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 2.5656 -4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -7.0527 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -4.1939 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 -4.0668 3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5487 -5.9936 3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -8.0496 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -9.2084 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -9.0371 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 -8.2901 0.5881 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 37 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 22 1 0 0 0 0 12 13 2 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 20 1 0 0 0 0 16 17 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 21 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 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 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC00847489 $$$$ ZINC00853360 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -9.2704 1.7655 -6.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9902 0.3030 -6.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6504 -0.0631 -6.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4669 -0.6071 -8.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5892 -2.1316 -8.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5457 0.1069 -5.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -0.2402 -6.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 -0.0729 -5.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 0.4424 -4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 0.7846 -3.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7197 0.6222 -4.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 0.6116 -3.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 1.6625 -2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 1.9296 -1.5124 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 2.9939 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 3.8279 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 3.0181 -2.2632 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 3.2744 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 2.5787 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 3.0172 1.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 4.1166 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 4.6155 1.5117 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 4.7220 3.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 4.1782 3.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 3.1604 3.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 4.8347 4.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 1.3228 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2672 2.0379 -6.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5306 2.4035 -6.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2130 1.8971 -7.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7300 -0.3350 -6.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0476 0.1715 -5.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2305 -0.2005 -8.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 -0.3325 -8.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4527 -2.5364 -9.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8256 -2.5382 -7.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5765 -2.4062 -7.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 -0.6406 -7.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 -0.3425 -5.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 1.1812 -2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7074 0.8925 -4.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -0.0067 -3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 4.7280 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 5.5360 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 5.7303 5.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 4.1406 5.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 5.1081 4.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 0.4614 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 1.2103 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 1.3883 -1.0973 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 6 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 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 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 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 43 1 0 0 0 0 18 22 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 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 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 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 > ZINC00853360 $$$$ ZINC00856437 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 1.4695 7.2692 6.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 7.3448 4.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 7.2459 4.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 7.3153 2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 7.4825 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 7.5862 2.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 7.5125 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 7.5708 0.2960 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 7.9999 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 8.2759 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 6.0251 -0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 5.2847 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 5.9088 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 5.1805 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 3.8173 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 3.1546 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 3.8941 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 3.2282 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 1.8853 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3869 1.1576 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 1.7681 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 3.1195 1.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 6.0088 0.6632 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 5.5446 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 4.6974 -1.6632 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 4.3244 -2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 4.8393 -3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 5.7273 -2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 6.0550 -1.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6197 6.3118 -2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 3.3560 -3.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 8.2710 6.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 6.8403 6.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 6.6418 6.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 7.1149 4.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 7.2384 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 7.7213 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 7.5894 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 5.6340 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 6.9734 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 3.7788 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 1.3762 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 0.0932 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 1.1910 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 2.7728 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0978 4.5545 -4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 7.2384 -3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1685 5.6016 -3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1876 6.5180 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 3.9098 -4.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0139 2.7408 -3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 2.7170 -4.2196 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 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 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 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 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 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 26 27 1 0 0 0 0 26 31 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 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC00856437 $$$$ ZINC00862109 -OEChem-08230709443D 45 49 0 0 0 0 0 0 0999 V2000 -4.7202 14.8675 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 13.5111 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 12.5926 -1.4464 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 11.4102 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 10.3293 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 9.1902 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 9.0718 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 10.1155 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 11.2534 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 12.7963 -0.5542 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 8.1314 0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 6.8585 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 6.6297 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 5.7865 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 4.4362 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 3.5118 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 2.1057 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.4046 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -0.0035 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.6624 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 0.0427 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 1.4023 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 2.1172 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 3.4532 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 4.1291 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 5.8677 0.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -2.0216 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -2.6550 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 3.9654 0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6625 15.3863 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 15.4490 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 14.7480 -3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 10.3955 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 8.1722 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5754 10.0377 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 8.3141 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 1.5758 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -0.5590 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -0.5008 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 1.9320 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -2.3601 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -3.7372 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -2.3507 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3705 4.5910 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 3.0106 0.0434 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 10 1 0 0 0 0 2 3 2 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 11 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 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 29 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 37 1 0 0 0 0 18 23 1 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 27 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 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > ZINC00862109 $$$$ ZINC00891753 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 -15.0171 5.2060 3.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7391 4.0290 3.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5091 3.4743 3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5861 4.0627 4.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3472 3.5164 4.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9949 2.3620 3.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6727 1.7559 3.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3858 0.6369 3.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3488 0.0795 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0695 -0.9252 1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5671 0.6287 2.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1353 -1.2072 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9213 1.7660 2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1797 2.3336 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0325 -0.0122 3.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1177 -1.1270 4.1274 N 0 0 3 0 0 0 0 0 0 0 0 0 -8.1386 -0.8642 5.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4447 -0.1585 5.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4666 0.1159 7.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2811 1.0084 7.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9751 0.3028 7.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9531 0.0282 5.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1902 -2.6841 3.5686 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8099 -3.4537 4.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7057 -2.6175 2.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 -3.2672 3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8349 -3.0988 2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 -3.5509 2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -4.1821 3.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 -4.3553 4.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9331 -3.8978 4.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -4.7560 3.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -14.9242 4.9818 4.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0309 5.5452 3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3081 5.9888 3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8554 4.9557 4.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6388 3.9756 4.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9405 2.1894 4.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8983 1.8861 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7099 -0.3850 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 0.7205 3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0684 -1.8070 6.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5149 0.7843 5.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2892 -0.7943 5.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3963 -0.8270 7.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3969 0.6186 7.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2966 1.2039 8.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3512 1.9512 7.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9048 -0.6401 7.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 0.9385 7.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 -0.4744 5.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0234 0.9711 5.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3055 -2.6101 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -3.4155 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 -4.8477 5.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4803 -4.0327 5.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 13 1 0 0 0 0 7 38 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 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 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 22 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 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > ZINC00891753 $$$$ ZINC00896796 -OEChem-08230709443D 55 59 0 0 0 0 0 0 0999 V2000 5.3564 5.9389 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 5.9689 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 6.3946 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 5.5931 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 6.3804 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 7.6021 0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 7.6701 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 9.1333 0.1342 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 10.3702 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 11.7404 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 11.8680 0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 12.8239 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 14.0876 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 14.4265 0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 15.6915 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 16.6160 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 15.6266 0.9271 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 18.0925 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 18.4002 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 17.6195 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 16.1240 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 4.1238 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 3.3395 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 1.9445 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 1.1170 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 -0.2328 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -0.8104 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.0415 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 1.3565 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 2.1761 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 3.5295 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 4.3149 -1.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 5.6956 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 5.1838 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1662 6.9158 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 6.6698 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 4.9728 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 10.3391 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 10.1552 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 12.7218 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 18.5843 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 18.4462 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 19.4685 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 18.0965 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0304 17.7883 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 17.9660 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 15.5651 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 15.9350 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 3.7982 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 1.5505 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -0.8658 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -1.8843 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -0.5038 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 1.7333 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 4.4199 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 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 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 2 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 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 15 16 2 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 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 47 1 0 0 0 0 21 48 1 0 0 0 0 22 31 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 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 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 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 32 55 1 0 0 0 0 M END > ZINC00896796 $$$$ ZINC00917517 -OEChem-08230709443D 48 52 0 0 0 0 0 0 0999 V2000 -9.1998 9.2197 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3781 7.9291 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 8.2510 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1115 7.2095 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 5.8984 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 4.8332 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 5.0340 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 6.3770 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 7.4413 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 6.1967 0.0535 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 4.4101 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 4.0987 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 3.5687 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 2.2323 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 1.7649 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3716 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 1.2937 -0.6796 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 -2.0618 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -2.5017 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -3.8763 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -4.2766 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -3.3451 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -2.0091 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -1.5540 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 -0.2479 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 0.1858 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 1.8133 -0.0045 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -5.7485 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -0.7304 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2618 8.9742 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9568 9.7973 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9662 9.8070 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6211 7.3515 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6116 7.3418 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6427 5.7166 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1113 3.8279 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3638 8.4522 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 3.9410 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -2.7723 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -4.6092 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 -3.6895 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 -1.3005 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 -6.0986 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -5.9146 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -6.2967 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -0.2688 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -1.7000 0.0047 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 12 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 38 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 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 28 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 27 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 25 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 29 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC00917517 $$$$ ZINC00948876 -OEChem-08230709443D 46 48 0 0 0 0 0 0 0999 V2000 -0.1130 -2.4901 -4.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -1.6767 -3.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 -2.3099 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -1.5637 -2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4295 -0.1843 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 0.4491 -3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -0.2973 -3.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 0.7668 -0.9934 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -0.0732 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 2.0228 -1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 1.0634 0.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 1.8356 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.2264 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 1.9924 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 3.3720 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 3.9765 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 3.2115 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 5.6957 -0.3164 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 4.1258 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 1.2215 0.1049 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 1.6656 1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 2.3109 2.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 2.6546 3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 2.3412 4.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 1.6705 3.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4643 1.3513 2.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 1.3090 3.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 3.3831 4.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -2.6399 -5.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.9613 -5.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -3.4575 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -3.3875 -3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 -2.0584 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 1.5270 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 0.1974 -4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 0.7018 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 0.1567 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 3.6847 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 4.2361 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 2.6135 5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 2.1210 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 1.1465 4.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 0.3980 3.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 4.4581 4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 3.0899 4.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 3.1282 5.6918 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 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 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 37 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 19 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 39 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 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC00948876 $$$$ ZINC00979576 -OEChem-08230709443D 47 49 0 0 0 0 0 0 0999 V2000 -8.6839 6.9827 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 7.9755 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2858 7.2596 0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 7.9988 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 9.3795 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 10.1358 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 9.4931 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 8.1158 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 7.3648 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 6.0072 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 5.3974 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 6.0606 -2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 3.9272 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 3.1516 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 1.7664 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 1.1175 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 1.8380 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 3.2534 -2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 3.9749 -3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 3.3067 -4.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 1.9147 -4.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 1.1822 -3.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 11.6085 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 12.3096 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 13.7090 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 14.4370 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 16.1471 0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 13.8188 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6259 7.5288 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6705 6.3603 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5837 6.3517 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5343 8.5980 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6211 8.6066 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1759 9.8723 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 10.0752 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 7.6203 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 3.6307 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 1.1871 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 0.0381 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 5.0544 -3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 3.8644 -5.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8814 1.4088 -5.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 0.1034 -3.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 12.1039 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 14.1539 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 12.8499 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 14.3428 -0.0784 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 23 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 11 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 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 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 40 1 0 0 0 0 20 21 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 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 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC00979576 $$$$ ZINC00980047 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 13.7159 2.4743 2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7013 1.1294 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2318 0.0380 2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5887 1.2141 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2903 0.7965 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6014 1.6460 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3097 1.3469 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6979 0.1842 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3965 -0.6656 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6897 -0.3576 2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3141 -0.1427 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 0.6018 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -1.2661 0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4595 -1.6318 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 -2.2837 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 -2.6438 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -2.3556 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 -1.7113 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 -1.3442 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 -2.8168 -1.0697 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -3.8095 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -3.0447 -2.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -1.4975 -0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -0.9691 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 0.4016 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 0.9213 1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 0.0769 2.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -1.2900 2.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -1.8141 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 0.5874 4.1206 F 0 0 0 0 0 0 0 0 0 0 0 0 13.0836 2.4140 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7364 2.7151 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3379 3.2518 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2214 -0.9201 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2523 0.2789 3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5995 -0.0223 3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2108 1.9916 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6093 1.4549 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5783 0.2560 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0759 2.5455 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7732 2.0107 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9271 -1.5643 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2330 -1.0165 2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1817 -1.8211 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -2.5084 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -3.1507 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -1.4917 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 -0.8374 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -1.0913 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 1.0606 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 1.9867 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -1.9468 3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -2.8803 1.2688 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 5 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 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 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 10 43 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 44 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 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 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 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 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 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 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 M END > ZINC00980047 $$$$ ZINC00993883 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 1.7729 10.8342 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 9.6360 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 9.6686 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 8.3955 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 7.5815 0.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 8.3892 0.4452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 6.1926 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 5.5151 0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 4.1888 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 3.5410 0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 4.2204 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 5.5471 0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 3.5488 0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 2.1515 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9878 1.5212 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2984 2.2697 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 1.7152 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2290 0.2003 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.4634 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 0.0090 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 3.4841 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 2.1027 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 1.2842 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -0.0794 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.6303 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 0.1827 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 1.5469 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -2.4978 -0.8748 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 7.9582 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 11.0491 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 11.6960 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 10.6240 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 10.5545 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 4.0446 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8749 2.1239 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1030 3.3318 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5407 1.9383 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0662 2.1764 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 -0.1853 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 -0.0231 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 -0.1887 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9684 -1.5463 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 -0.3819 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 -0.3423 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 3.9472 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 1.7141 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -0.7163 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -0.2500 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 2.1809 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 7.9264 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 8.6652 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 6.9666 0.9366 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 6 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 29 1 0 0 0 0 5 6 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 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 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 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 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 17 38 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 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 M END > ZINC00993883 $$$$ ZINC00994120 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 -1.1685 7.7553 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 6.2361 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 5.6043 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 4.2464 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 3.5696 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 2.1916 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 1.4765 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 2.1598 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 3.5377 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -0.0038 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -0.7266 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -2.0771 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -2.7178 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -1.9872 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -0.6483 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -2.8914 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -4.1781 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -4.0744 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -5.4427 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -5.4174 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -6.6236 -0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -7.8185 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -7.9337 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -9.1147 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 -10.1829 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 -10.0742 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -8.8964 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -8.7908 -1.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -9.2577 1.0135 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -2.8695 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 8.0436 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 8.0674 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 8.2373 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 5.9478 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 5.9240 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 4.1237 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 1.6660 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 1.6095 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 4.0672 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -0.2039 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -2.6467 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -6.6459 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -7.1016 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 -11.1036 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -10.9096 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -8.4642 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -3.0740 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -2.2970 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -3.8108 -0.4764 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 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 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 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 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 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 27 2 0 0 0 0 22 23 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 29 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 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC00994120 $$$$ ZINC01010356 -OEChem-08230709443D 49 53 0 0 0 0 0 0 0999 V2000 -3.5694 -0.9112 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 0.0455 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.7080 0.0098 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 -0.0168 1.3875 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 2.1181 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4769 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 0.0638 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -0.6643 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.3355 -0.0386 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 1.3415 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 2.0474 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 1.7836 -0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 3.1048 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 3.9098 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 3.5571 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1185 4.8546 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 5.0730 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2692 6.2947 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6510 6.2799 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3292 5.0752 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6543 3.9340 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3425 3.8981 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1475 2.5847 -0.0679 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8339 4.9928 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4441 6.3245 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8216 7.4393 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3630 7.6081 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2363 5.9257 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4955 -0.3365 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -1.5346 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -1.5442 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.6689 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.6784 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.9028 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 3.1969 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -1.7438 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 1.1424 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7363 7.2341 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1806 4.7473 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1510 4.2113 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2295 6.5021 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5226 6.3028 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3614 8.3717 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8711 7.1694 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 8.0286 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8662 8.2876 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 5.7660 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5764 6.8341 -0.0484 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 7 1 0 0 0 0 6 36 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 10 1 0 0 0 0 9 37 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 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 29 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 28 1 0 0 0 0 20 21 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 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 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC01010356 $$$$ ZINC01030099 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 3.7437 1.1191 -9.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 1.3591 -8.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 0.6407 -7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 0.8536 -6.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 1.7978 -5.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 2.5201 -6.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 2.2990 -7.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 3.2014 -8.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 3.6784 -7.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 3.5860 -6.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 2.0131 -4.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 3.0863 -3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 3.4023 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 4.5070 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 5.2507 -2.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 4.8745 -4.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 3.8197 -4.5289 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 2.6219 -1.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 2.3817 0.0297 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 3.6610 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 1.5380 0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 1.4604 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 2.1213 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.4025 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 0.0145 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -0.6471 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 0.0784 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -2.3823 0.0494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -0.7167 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -0.1703 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 0.9136 -1.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 -0.9063 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 0.3366 -10.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 0.8087 -10.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 2.0385 -10.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 -0.0909 -7.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 0.2892 -5.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 2.6443 -9.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 4.0518 -8.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 3.0146 -7.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9852 4.7062 -7.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 4.5408 -5.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 3.2913 -5.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 4.7807 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 6.1156 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 5.4516 -4.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 2.2218 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 3.2009 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 1.9196 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -0.4347 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -1.6166 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -0.6252 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 -0.6454 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -1.9804 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 10 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 38 1 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 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 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 18 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 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 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC01030099 $$$$ ZINC01044711 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -4.4981 -3.1742 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -2.2412 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 -1.2253 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -3.0621 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -1.5142 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 -2.2318 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 -1.5726 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.1784 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 0.5392 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -0.1322 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 0.5346 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -0.0932 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 1.8807 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 2.5508 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 3.7178 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 4.3738 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 3.8764 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 2.7181 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 2.0539 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 4.7201 -0.3211 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 5.4765 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 3.7558 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6158 5.8115 -1.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 6.8194 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 7.4022 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 8.3972 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 8.8139 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 8.2349 -2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 7.2423 -2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 6.6808 -3.9211 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 9.7867 -1.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -2.5893 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 -3.7000 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -3.8979 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -0.5606 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 -1.7511 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -0.6404 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -3.7859 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 -3.5879 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 -2.3974 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 -3.3104 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -2.1338 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 1.6178 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 0.4220 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 2.3849 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 4.1092 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 5.2785 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 2.3323 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 1.1490 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 5.7524 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 7.0783 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 8.8507 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 8.5615 -3.6690 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 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 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 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 44 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 45 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 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 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 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 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 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC01044711 $$$$ ZINC01059006 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 -3.8107 6.7997 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 6.5330 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 6.7702 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 6.5327 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 6.0521 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 5.8074 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 6.0471 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 5.3218 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 5.9993 -1.0763 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 7.4077 -0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 5.3100 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 5.6213 -2.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 6.6381 -3.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 6.3370 -4.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 5.0067 -5.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 3.9988 -4.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 4.3041 -3.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 3.0302 -2.0484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 7.4220 -5.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 8.5794 -5.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 7.1284 -6.8878 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 8.2040 -7.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 7.6040 -9.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 8.7104 -10.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 9.1672 -10.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 10.2708 -11.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 10.4713 -11.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 10.5743 -10.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 9.2099 -9.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 5.9006 3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 7.0787 3.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 7.6126 2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 7.1460 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 6.7235 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7933 5.8665 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 5.8579 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 4.5878 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 7.6652 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 4.7678 -6.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 2.9696 -4.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 6.2049 -7.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 8.7565 -7.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 8.8791 -7.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 7.0515 -9.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 6.9289 -8.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 8.7264 -10.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 11.1949 -11.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 10.0118 -12.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2217 11.3894 -12.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 9.6218 -12.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 11.3305 -9.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 10.8465 -10.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 8.4977 -10.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 9.3087 -8.7845 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 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 19 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 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 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 29 1 0 0 0 0 24 25 2 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 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 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > ZINC01059006 $$$$ ZINC01059503 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -6.0311 7.2310 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0346 6.6002 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2535 7.2119 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1770 6.6309 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8818 5.4389 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 4.8253 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7328 5.4063 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 4.7875 0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3689 3.4581 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3469 2.7818 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 2.8235 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.4446 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 0.8557 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 1.6314 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 3.0039 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 3.5997 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 1.0331 0.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 1.7062 -0.2389 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 3.0745 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 0.8725 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 1.5472 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5080 7.2980 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7071 6.6985 0.6264 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.1909 7.5602 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2093 8.4613 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3757 9.1298 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5214 8.9131 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5053 8.0217 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3443 7.3447 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 7.9078 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 7.7891 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 6.4523 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4872 8.1425 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6052 4.9879 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4331 3.8944 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 5.3150 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 0.8424 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -0.2094 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 3.6023 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 4.6651 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 0.2193 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 2.1532 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 1.8899 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 0.5030 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3958 8.3776 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8624 7.0612 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3137 8.6347 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3920 9.8264 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4310 9.4410 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4020 7.8547 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3324 6.6487 1.7965 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 22 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 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 17 1 0 0 0 0 15 16 1 0 0 0 0 15 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 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 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 23 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 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 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 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > ZINC01059503 $$$$ ZINC01063958 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 4.7869 -1.6288 -3.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -1.1969 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 0.0606 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 0.4592 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 -0.4043 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -1.6681 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -2.0587 -2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -2.6104 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -0.0045 0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 1.5726 0.1205 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 2.3685 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 1.6315 1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 1.9447 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 2.8722 -2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 3.1622 -3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 2.5181 -4.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 1.5968 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 1.3104 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 0.3027 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 4.1506 -4.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 4.7099 -4.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 4.4319 -5.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 5.4351 -6.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 6.2308 -7.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 7.2246 -7.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 7.4213 -7.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 6.6270 -7.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 5.6343 -6.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 6.8778 -7.0534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 8.5030 -8.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5936 -2.1124 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 -2.3299 -4.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -0.7564 -4.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 0.7313 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 1.4409 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -3.0398 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 -2.4620 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -3.6390 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -2.4117 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -0.6507 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 3.3697 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 2.7405 -4.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 1.0981 -3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 0.7962 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -0.4847 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 -0.1324 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 3.9384 -5.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 6.0749 -7.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 7.8461 -8.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 5.0142 -5.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 8.0957 -9.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 9.3195 -8.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 8.8764 -8.2614 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 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 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 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 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 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 29 1 0 0 0 0 28 50 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 > ZINC01063958 $$$$ ZINC01064415 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 10.3450 2.2360 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8018 3.6345 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0961 3.8568 2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5157 5.1395 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6418 6.2039 2.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3483 5.9892 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9218 4.7010 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6109 4.4794 1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 3.7853 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3180 3.4286 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 3.4577 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.8664 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 3.5581 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 2.8490 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4682 2.4364 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7621 2.7388 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 1.5297 -3.0496 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 1.2310 -3.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 2.2423 -3.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 0.0831 -2.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -0.8042 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -1.4065 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -2.2837 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 -2.5625 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 -1.9646 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 -1.0865 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.4708 -1.2577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3984 7.1503 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2299 7.8421 3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9612 8.1469 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6614 1.9769 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 1.5351 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2582 2.1843 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7810 3.0278 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5280 5.3106 3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9728 7.2046 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8648 4.8253 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 4.4225 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 3.8736 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 2.4198 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -0.1481 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -1.1889 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -2.7521 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -3.2453 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2759 -2.1843 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 -0.6199 -2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4304 6.7872 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8290 7.1321 4.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 8.2052 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5429 8.6819 3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0813 7.6540 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2742 8.9867 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 8.5100 1.4240 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 36 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 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 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 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 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 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 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 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 > ZINC01064415 $$$$ ZINC01065683 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 4.8090 5.4798 3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 4.0802 3.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 3.3560 4.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 2.0714 4.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 1.5074 3.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 2.2320 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 3.5242 2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 1.6649 1.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 1.7981 0.0499 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 1.0875 -0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 3.1711 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 0.9278 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 1.6126 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 0.9215 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -0.4594 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -1.1338 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 -0.4426 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 -1.2976 0.5022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 1.6493 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 2.8523 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 0.9795 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 1.6802 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 2.8375 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 3.5246 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 3.0674 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 1.9181 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 1.2188 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -0.2466 1.7011 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -0.4355 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 1.2858 6.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 6.1963 3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 5.6607 2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 5.5947 4.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 3.7946 5.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 0.5039 3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 4.0919 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9071 1.1929 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 2.6812 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -0.9986 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -2.2025 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 0.0119 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 3.2001 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 4.4238 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 3.6104 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 1.5643 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 -0.5324 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -1.3275 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 0.4398 3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 1.4704 6.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 1.5964 6.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 0.2225 6.0065 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 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 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 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 19 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 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 41 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 28 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC01065683 $$$$ ZINC01075707 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 -0.9555 2.4606 4.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 3.3839 2.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 4.6577 3.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 5.5058 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 5.0819 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 3.8113 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 2.9550 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 1.6676 1.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 1.3996 -0.0462 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 0.0193 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 2.4244 -0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 1.6575 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 2.6764 -2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 2.8792 -3.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 2.0480 -3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 1.0326 -2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 0.8330 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -0.4521 -0.4055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 3.9690 -4.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 4.6910 -4.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 4.1625 -5.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 5.2428 -6.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 5.2438 -7.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 6.3551 -8.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 6.0668 -9.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 7.0662 -10.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 8.3214 -10.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 8.7755 -8.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 7.7258 -8.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 2.5928 4.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 2.6933 5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 1.4279 3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 4.9919 4.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 6.5015 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 5.7469 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 3.4825 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 0.9306 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 3.3160 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 2.2003 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 0.3888 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 3.5863 -5.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 6.1991 -5.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 5.0896 -6.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 4.2874 -7.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 5.3970 -6.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 5.0432 -9.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 7.3371 -10.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 6.6262 -11.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 9.1113 -10.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 8.0933 -10.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 8.8658 -8.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 9.7386 -8.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 7.7662 -8.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 7.9361 -6.9529 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 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 9 11 2 0 0 0 0 9 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 19 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 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 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 29 1 0 0 0 0 24 25 2 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 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 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > ZINC01075707 $$$$ ZINC01082926 -OEChem-08230709443D 46 49 0 0 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 -2.0695 1.0846 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 1.4337 2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 2.2281 3.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 2.5893 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 2.1371 4.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 1.3402 3.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 0.9860 2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 0.2000 1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 3.4428 5.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 3.8827 6.5941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 4.6468 7.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 4.9912 7.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 4.1413 5.6610 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 5.7550 8.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 6.1946 9.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 5.4907 9.0308 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 7.0477 10.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 7.4998 10.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 8.2963 11.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 8.6505 12.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 8.2030 12.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 7.4087 11.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 8.5525 13.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 8.0580 13.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 8.5518 14.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 9.4358 13.2679 O 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 -0.2017 1.2182 2.1499 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 -1.3089 2.5722 3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 2.4110 5.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9835 0.9914 3.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 -0.7474 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 7.2261 9.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 8.6453 11.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 7.0647 11.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 8.4188 12.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 6.9681 13.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 8.1746 14.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 8.1910 15.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 9.6417 14.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 10.3833 13.1186 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 11 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 37 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 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 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 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 28 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01082926 $$$$ ZINC01085641 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 0.5904 2.8923 -3.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.9311 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 0.9793 -2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 0.3121 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.8299 -0.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 1.8424 -1.3833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 0.4040 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 1.2106 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 2.3360 2.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 3.0854 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 2.6838 3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 1.5546 2.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 0.8155 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -0.2974 1.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -0.6469 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 4.2929 3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 4.8169 4.7206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 4.0169 5.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 4.5795 6.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 3.6020 7.4649 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 5.9116 6.6878 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 6.5068 7.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 7.6677 7.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 8.2503 8.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 7.6846 9.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 6.5319 9.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 5.9414 8.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -0.8062 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 0.7399 -3.9591 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3165 -0.0657 -4.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 1.3486 -4.1304 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3937 2.4346 -4.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 3.1320 -4.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 3.8054 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -0.6536 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 0.5615 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 2.6402 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 3.2574 3.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 1.2435 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 -1.5525 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 -0.8217 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 0.1670 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 4.7413 3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 3.0582 5.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 6.4576 6.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 8.1123 6.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 9.1509 7.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8814 8.1442 10.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 6.0928 10.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 5.0412 9.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -0.3903 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -1.3592 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -1.4778 -0.5330 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 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 28 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 35 1 0 0 0 0 7 36 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 37 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 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 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 3 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 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 45 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 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 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01085641 $$$$ ZINC01085642 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -5.6023 -0.0069 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 0.9383 3.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 1.3995 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 2.2313 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 2.2868 3.2629 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 1.4695 3.9789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 3.0686 3.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 2.2325 3.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 1.5329 4.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 0.7578 4.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 0.6956 3.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 1.3942 2.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 2.1678 2.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 2.8587 1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 2.7478 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 0.0072 6.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -0.7123 6.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -1.4255 7.3652 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 -2.1726 7.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 -3.0442 8.7823 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 -2.2336 6.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -2.9363 6.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1818 -2.3755 5.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3748 -3.0700 5.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4245 -4.3269 6.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 -4.8904 6.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 -4.1990 6.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 2.9617 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 1.0453 0.5964 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.8032 1.7192 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 0.0800 -0.0526 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.5060 0.5642 3.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7849 -0.6760 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 -0.5925 4.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 3.3650 4.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 3.9587 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 1.5841 5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 0.0977 3.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 1.3435 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.7044 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 3.1077 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 3.3468 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 0.0561 7.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.3816 8.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.7902 5.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -1.3956 5.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2689 -2.6327 5.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3577 -4.8699 6.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 -5.8721 7.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -4.6397 7.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 2.3409 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 3.1760 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 3.8964 1.1999 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 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 28 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 35 1 0 0 0 0 7 36 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 37 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 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 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 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 45 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 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 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC01085642 $$$$ ZINC01100343 -OEChem-08230709443D 59 63 0 0 0 0 0 0 0999 V2000 7.2062 6.2637 3.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4743 5.0915 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 5.6241 2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 4.5010 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 3.2455 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 2.2188 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 2.4825 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 1.5903 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 2.0706 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 3.7514 -0.8393 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 3.7824 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 4.7131 0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 1.3925 -2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 0.2336 -2.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 2.0313 -2.6159 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 1.3964 -3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 2.1343 -4.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 1.5046 -5.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 0.1405 -5.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -0.5962 -4.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 0.0284 -3.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 -0.4726 -6.0242 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 0.2874 -1.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 0.8949 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 0.7372 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1724 -0.4979 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 -1.5886 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 -1.4373 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -0.2043 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 -2.8054 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3909 -2.8903 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 2.9921 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1757 1.8670 1.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4908 4.1832 2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 4.2907 4.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 6.9098 4.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9188 5.8830 4.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 6.8333 2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 6.2784 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 6.1959 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 2.9312 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 3.1990 -4.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 2.0773 -6.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -1.6600 -4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -0.5466 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -0.3702 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 0.0345 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 1.5835 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0367 -0.6197 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -2.2875 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -0.0876 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7638 -3.9145 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1064 -2.5987 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1713 -2.2225 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9342 4.6896 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2437 3.8473 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.4553 3.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 3.9105 4.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 4.9358 4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 12 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 24 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 23 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 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 41 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 22 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC01100343 $$$$ ZINC01114159 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 3.3694 6.2205 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 5.5054 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 4.5053 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 3.7733 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 2.7849 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 2.0398 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 2.2759 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 3.2733 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 4.0145 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 1.4735 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 1.6553 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 0.9078 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 0.0094 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -0.2038 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.5123 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 0.1604 -2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -0.8149 -3.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 -1.2986 -2.5477 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -1.3186 -4.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -0.8811 -4.8112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -2.2822 -5.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 -2.7762 -6.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -2.4305 -6.8689 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 -3.0086 -7.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -3.9655 -8.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -4.0021 -7.4096 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 0.7901 -2.6529 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 1.0691 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3689 1.7842 3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 3.0667 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 2.6766 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 6.6898 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 5.4977 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 6.9833 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 5.0361 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 6.2282 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 2.5997 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 1.2712 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 3.4612 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 4.7841 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 -2.6306 -4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -2.7229 -8.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -4.5458 -9.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5825 1.2611 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 0.7590 -3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7727 1.6520 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 0.0856 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 2.0357 3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 1.1376 3.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3432 3.6265 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4068 3.6783 3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 2.2576 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 3.5640 1.3598 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 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 15 2 0 0 0 0 10 11 1 0 0 0 0 11 31 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 14 18 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 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 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 41 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 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 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC01114159 $$$$ ZINC01117433 -OEChem-08230709443D 49 51 0 0 0 0 0 0 0999 V2000 7.8502 -3.1012 2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 -1.6720 2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 -0.8703 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1738 -1.7040 4.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 -1.0225 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -1.5757 3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -0.9861 2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 0.1715 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 0.7214 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 0.1244 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 0.8081 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 0.3246 2.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 1.9252 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 2.4010 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 2.1179 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 2.5970 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 3.3689 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 3.6543 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 3.1703 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 3.5184 3.3141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 3.8792 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 3.7800 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 2.9762 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.3763 2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 2.9295 3.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 3.5816 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 3.4939 3.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 4.3246 1.8112 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 4.4679 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 5.1455 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6374 -3.0784 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8194 -3.5710 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 -3.6724 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 0.1479 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9308 -1.3400 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7487 -0.8475 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3998 -2.2752 4.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1430 -2.1737 4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1915 -0.6858 4.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 -2.4712 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -1.4187 3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 1.6142 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3425 0.5511 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 1.5204 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 2.3781 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 4.2515 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 4.3334 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 2.4091 3.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 4.7701 1.7231 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 5 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 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 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 10 43 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 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 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 46 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 29 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 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 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 M END > ZINC01117433 $$$$ ZINC01132348 -OEChem-08230709443D 55 59 0 1 0 0 0 0 0999 V2000 1.9868 5.8728 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 4.1785 -0.0467 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 3.2818 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 1.9199 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.3503 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2166 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0041 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 1.9125 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 3.2964 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 3.9420 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 4.0008 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 3.4007 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 2.0562 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 1.1674 -0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4644 0.3193 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 0.6598 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 1.5545 -2.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 1.0915 -3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 -0.2722 -3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 -1.1677 -2.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -0.6999 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 -0.7299 -5.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 0.2493 -6.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -0.4397 -7.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -0.7984 -8.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 -1.4351 -9.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -1.7029 -10.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -1.3396 -9.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -0.7079 -7.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8703 1.4387 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 0.2255 0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 2.2495 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 3.5967 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 4.2850 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 6.5744 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 6.0281 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 6.0363 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 4.9296 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 2.6162 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 1.7907 -4.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -2.2298 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 -1.3966 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 0.9074 -6.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 0.8365 -6.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -0.5848 -8.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.7193 -10.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 -2.1965 -10.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4135 -1.5489 -9.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 -0.4238 -7.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 1.7564 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 2.4151 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 3.4344 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 4.2195 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 4.4666 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 5.2345 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 34 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 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 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 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 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 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 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 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01132348 $$$$ ZINC01132594 -OEChem-08230709443D 49 51 0 0 0 0 0 0 0999 V2000 1.1455 3.5901 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0834 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 1.4126 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.0317 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -0.6831 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -0.0064 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.3746 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -2.0821 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -2.7363 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -2.1166 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -4.2378 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 -4.8138 -0.3814 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -6.5498 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -7.3612 -0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 -8.6730 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -9.1965 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 -8.3150 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -7.0126 -0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -8.7843 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 -9.5855 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 -9.8462 -2.5600 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 -10.9186 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2534 -11.3423 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3453 -12.1872 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9266 -12.6024 -2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4129 -12.1786 -3.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3178 -11.3382 -3.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1221 -13.5193 -2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.9465 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 3.9428 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 3.9710 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 1.9691 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 -0.4916 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 -0.5595 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 1.9014 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.5812 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -4.6820 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -4.5330 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -10.2631 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -9.7809 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -9.1310 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 -10.5433 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 -11.0146 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7487 -12.5206 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8692 -12.5050 -4.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9173 -11.0076 -4.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0353 -12.9247 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0730 -14.1511 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1230 -14.1450 -3.3306 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 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 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 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 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 22 27 2 0 0 0 0 22 23 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 2 0 0 0 0 25 28 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 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC01132594 $$$$ ZINC01150344 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 7.5348 -0.5346 -11.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 0.8344 -11.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3255 1.1111 -9.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 2.3793 -9.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1729 3.3594 -10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6064 3.0718 -11.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 1.8111 -12.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8260 1.5340 -13.2711 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0580 2.6837 -8.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 3.9506 -7.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4687 3.7239 -5.9483 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 1.9795 -6.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 1.7279 -7.3234 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 1.1180 -5.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 1.6183 -3.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 2.8852 -3.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 3.3767 -2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 2.6093 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 1.3498 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 0.8499 -2.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 3.2407 -0.0653 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 4.6573 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0931 2.5489 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 2.7933 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 1.4477 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 0.9025 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -0.4320 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -0.6180 0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 0.4301 0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -1.5020 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3861 -1.1737 -11.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 -0.9686 -11.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4298 -0.4517 -12.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8287 0.3475 -9.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 4.3421 -9.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1073 3.8305 -12.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5617 4.8426 -8.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 0.1680 -5.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 3.4850 -4.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 4.3615 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 0.7547 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 -0.1356 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 3.4696 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 1.4311 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -1.8192 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -2.3550 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.1057 0.9108 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 9 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 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 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 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 26 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 30 1 0 0 0 0 28 29 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > ZINC01150344 $$$$ ZINC01156938 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 6.5095 -1.0847 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 -0.6779 -3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -0.9600 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -1.6697 -2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -2.0829 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 -1.7749 -4.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -2.7610 -4.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -3.0381 -3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -2.6244 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -1.9533 -1.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9226 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.4410 -0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -2.8335 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.8662 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6792 -0.0127 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 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4094 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.0274 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.8215 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.7393 -4.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -4.1697 -5.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -3.0295 -6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -3.4789 -8.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.6954 -8.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -5.8356 -7.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -5.3862 -5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -0.8496 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -0.1316 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -0.6383 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -2.0837 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -3.4133 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.9614 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5006 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -3.9448 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -4.4355 -5.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -2.7636 -6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -2.1628 -6.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -3.7448 -8.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -2.6666 -8.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -5.0156 -9.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -4.4296 -7.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -6.1015 -7.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -6.7023 -7.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 -6.1985 -5.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -5.1203 -5.5165 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 8 9 2 0 0 0 0 8 22 1 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 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 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 23 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 24 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 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 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC01156938 $$$$ ZINC01158149 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 1.6841 -4.1574 -10.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -4.9964 -9.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -4.6883 -8.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -3.6019 -7.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -3.2839 -6.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -4.0594 -5.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -5.1487 -6.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 -5.4639 -7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -6.5306 -7.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -7.2822 -6.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 -3.7396 -4.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -3.1907 -3.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.7594 -2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -2.2318 -1.8868 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -2.1115 -2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -1.5570 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 -1.4398 -2.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -1.8637 -4.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -2.4066 -4.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -2.5425 -3.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -3.0736 -4.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -2.8882 -1.6172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -2.3853 -0.0395 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -2.9421 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -2.6220 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -0.6380 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 0.2010 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 1.5717 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 2.1040 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 1.2638 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -0.1067 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 3.8255 -0.0849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -3.1339 -10.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -4.1855 -10.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -4.5127 -11.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -3.0003 -8.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -2.4341 -6.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -5.7494 -5.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -8.1025 -7.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -7.6839 -6.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -6.6333 -6.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -3.9016 -3.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -1.2241 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -1.0124 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 -1.7605 -4.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 -2.7310 -5.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -3.2727 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 -0.2146 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 2.2270 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 1.6787 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -0.7627 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 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 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 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 25 2 0 0 0 0 23 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 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 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC01158149 $$$$ ZINC01192521 -OEChem-08230709443D 57 59 0 0 0 0 0 0 0999 V2000 9.9019 -2.2791 7.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -2.0813 6.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 -0.7669 7.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7721 -3.2442 6.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3169 -2.0355 5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0149 -3.1182 4.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5264 -3.0762 3.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3392 -1.9520 2.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6454 -0.8675 3.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 -0.9111 4.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9912 -1.8985 1.2684 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0716 -2.8208 1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1501 -0.5253 0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 -2.4958 0.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5775 -1.8606 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4945 -0.4794 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2651 0.1476 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 -0.6045 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 -1.9875 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 -2.6162 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 -3.9707 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2758 -4.6814 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 0.0325 -0.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -0.5626 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -1.6858 0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 0.1504 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -0.4630 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 0.2081 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 1.4864 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 2.1002 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 1.4404 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 1.8763 0.3104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6052 -1.4506 7.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4985 -2.3122 8.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4159 -3.2154 7.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 -0.6260 6.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6344 -0.8000 8.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7411 0.0616 7.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2861 -4.1805 6.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3687 -3.2773 8.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 -3.1033 6.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1608 -3.9967 5.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0720 -3.9219 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5030 0.0126 2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5846 -0.0654 5.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0035 -3.2853 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3908 0.1066 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -2.5723 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 -4.4863 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -4.3499 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 -5.7502 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 0.9018 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -1.4610 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -0.2653 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 2.0056 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 3.0980 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 1.9206 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 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 47 1 0 0 0 0 17 18 1 0 0 0 0 17 32 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 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 49 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 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > ZINC01192521 $$$$ ZINC01214822 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 -1.9079 -1.1903 10.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.1733 9.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 0.5568 8.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 1.8076 8.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 2.6747 8.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 2.2930 9.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 1.0405 10.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 4.2690 7.9722 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 4.5917 7.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 5.0943 8.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 4.1191 6.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 3.6658 6.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 4.0149 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 3.5598 7.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0897 2.7588 6.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 2.4066 5.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 2.8590 5.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 2.5133 4.6095 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 1.2749 4.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 0.9226 2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4786 -0.4058 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -0.7311 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 0.2517 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 1.5708 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 1.9146 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 3.2063 2.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 2.5292 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 2.1042 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -2.5270 0.7820 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 -1.1341 11.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.5317 10.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -1.8915 9.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -0.1207 8.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 2.1074 7.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 2.9721 9.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 0.7408 10.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 4.3465 5.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 4.6391 8.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1513 3.8303 8.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1074 2.4078 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7565 1.7812 5.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 0.5076 4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -1.1755 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -0.0124 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 3.7185 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 1.3757 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 2.9647 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 1.6482 -1.5336 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 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 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 41 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 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 29 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 27 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 27 28 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 > ZINC01214822 $$$$ ZINC01217291 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -5.3281 -10.8101 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -10.2914 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -9.8890 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -9.4128 2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -9.3386 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 -9.7389 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -10.2194 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -8.7318 1.1761 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -8.8231 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -8.3263 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -9.2149 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -8.7276 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 -9.4942 -0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -7.3958 -0.6533 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -10.4336 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -6.5571 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -7.0224 -0.4861 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -4.8211 -0.3976 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -4.2414 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -2.7393 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -2.1215 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -2.0825 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6815 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.0273 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.4080 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 2.0869 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 1.3793 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -0.0014 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 3.4464 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 4.0799 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 -9.9806 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3939 -11.5348 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6043 -11.2898 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -9.9470 2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 -9.0989 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 -9.6785 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -10.5348 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -8.2038 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -9.8568 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -10.2747 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -4.6811 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -4.5390 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.5796 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -0.5012 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 1.9595 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.9085 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -0.5521 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 5.1621 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 3.7731 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 3.7878 1.8280 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 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 2 0 0 0 0 10 17 1 0 0 0 0 11 40 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 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 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 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 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC01217291 $$$$ ZINC01218613 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -0.7425 9.2529 -8.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 8.7138 -7.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 9.2498 -7.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 8.7583 -6.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 7.7329 -5.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 7.1891 -5.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 7.6854 -6.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 6.1482 -4.7869 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 5.4659 -4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 5.7087 -4.7386 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 5.0521 -4.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 4.1528 -3.2796 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 3.9101 -2.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 4.5628 -3.3121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 2.7177 -1.5370 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 2.6772 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 3.5404 -2.6350 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 1.9668 -0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 1.9593 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.5029 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -0.1686 0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -0.2431 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 1.1751 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 5.3046 -4.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 4.7197 -4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 4.5031 -2.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 3.9217 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0254 3.5637 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0262 3.7824 -4.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 4.3594 -4.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2257 3.3911 -5.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 10.0685 -7.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 9.6215 -9.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 8.4586 -8.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 10.0542 -8.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 9.1793 -6.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 7.3523 -5.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 7.2672 -6.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 5.9051 -4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 2.4394 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 2.4928 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 0.4772 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 0.0073 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -0.8055 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -0.7417 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 1.6297 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 1.1358 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 5.8876 -5.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 4.7862 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9297 3.7499 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 3.1127 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 4.5299 -5.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9217 4.2285 -5.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7190 2.5349 -4.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9038 3.1269 -6.0967 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 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 8 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 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 24 1 0 0 0 0 12 13 2 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 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 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 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 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 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC01218613 $$$$ ZINC01220255 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 15.8608 -4.2124 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6669 -3.6527 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5170 -2.1600 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3391 -1.6152 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4294 -0.6079 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0738 -2.3751 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8917 -1.7811 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8174 -2.4903 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5729 -1.8649 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4896 -0.4775 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 0.1413 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 -0.6216 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.0078 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 -2.6313 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -3.9882 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 -4.7086 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.0083 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 -0.5509 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -1.6417 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 0.1624 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -0.4139 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 0.2573 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 1.4989 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 2.0758 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 1.4153 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 1.8743 0.1369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2238 -3.8466 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4495 -4.5686 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3968 -4.4019 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9020 -3.8429 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7675 -3.6866 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9689 -5.2752 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6966 -4.0742 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3611 -2.0344 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4253 -1.6341 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8749 -3.4586 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3889 0.1166 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 -2.5994 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -4.4358 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 -5.7792 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -4.4603 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 0.8475 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -1.3832 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.1876 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 2.0182 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 3.0453 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 1.8666 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2385 -4.2762 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5127 -5.4638 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0539 -3.4411 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0089 -4.9053 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8105 -3.3178 1.8261 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 29 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 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 27 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 14 2 0 0 0 0 9 10 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 26 1 0 0 0 0 12 13 2 0 0 0 0 12 17 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 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 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 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 27 28 2 0 0 0 0 27 29 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 > ZINC01220255 $$$$ ZINC01254484 -OEChem-08230709443D 53 56 0 1 0 0 0 0 0999 V2000 2.0413 -0.4275 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 1.0703 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 1.3084 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 2.7735 2.1355 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2298 3.6643 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 5.0201 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 5.8785 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 5.3921 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 4.0445 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 3.1808 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 1.8225 0.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 1.2028 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 0.0652 -0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 1.9244 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 0.7133 0.6855 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 1.7006 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 3.0137 0.8672 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 3.5860 1.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 2.8197 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 1.1908 1.1630 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8778 3.1823 1.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 3.2815 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 2.8782 3.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 2.5529 4.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 2.6443 5.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 3.0706 6.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 3.4013 5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 3.3049 4.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 1.4928 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -0.6321 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -1.0129 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -0.6986 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 0.7926 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.8496 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 5.4195 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 6.9322 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 6.0604 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 3.6876 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 2.5751 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 2.5233 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1280 4.1194 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5537 2.4982 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 3.1696 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 4.3333 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 2.7027 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 2.2238 3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 2.3862 6.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 3.1455 7.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 3.7347 6.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3621 3.5633 3.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 2.5594 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 0.9328 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 1.2870 -1.6409 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 11 1 0 0 0 0 2 3 1 0 0 0 0 2 29 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 4 22 1 0 0 0 0 4 23 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 36 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 38 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 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 16 20 1 0 0 0 0 16 17 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 21 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 28 2 0 0 0 0 23 24 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 27 2 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 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC01254484 $$$$ ZINC01254485 -OEChem-08230709443D 53 56 0 1 0 0 0 0 0999 V2000 3.0086 1.8582 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 1.0811 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 1.4043 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 2.8010 -1.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1201 3.3709 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 4.6406 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 5.2023 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 4.5012 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 3.2406 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 2.6741 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 1.4046 -0.5699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.4989 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -0.5875 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 0.8320 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -0.6857 -0.8900 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 -0.1358 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 1.0843 -1.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 1.2943 -2.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 0.2752 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -1.0826 -1.6716 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5578 0.2607 -2.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 3.7489 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 2.7359 -3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 2.0037 -4.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 1.9479 -5.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 2.6163 -5.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 3.3439 -5.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 3.4039 -3.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -0.4240 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 1.5857 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 1.6148 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 2.9278 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 1.2862 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 0.6699 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 5.2046 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 6.1916 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 4.9356 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 2.7153 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 1.5307 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.2861 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0047 1.0877 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0477 -0.5764 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 3.3923 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 4.7501 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 3.7779 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 1.4782 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 1.3792 -6.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 2.5697 -7.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1483 3.8657 -5.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 3.9723 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -0.9880 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 -0.7126 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 -0.6379 1.0694 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 11 1 0 0 0 0 2 3 1 0 0 0 0 2 29 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 4 22 1 0 0 0 0 4 23 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 36 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 38 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 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 16 20 1 0 0 0 0 16 17 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 21 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 28 2 0 0 0 0 23 24 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 27 2 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 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC01254485 $$$$ ZINC01282817 -OEChem-08230709443D 49 53 0 1 0 0 0 0 0999 V2000 1.3065 0.6292 11.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 1.8087 11.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.9936 11.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 2.9984 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 1.8188 9.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 0.6342 9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 1.8242 7.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 2.0953 7.4316 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 2.0752 5.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 1.8945 4.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 1.9339 3.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 2.1506 3.6599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 2.2345 5.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 2.2644 2.4903 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6811 1.6643 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.7734 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 1.5721 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 1.7925 2.3681 N 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 -0.7509 1.5917 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 1.0792 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 1.5357 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 1.7027 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 3.7065 2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 4.6645 2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 5.9862 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 6.3537 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 5.3914 2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 4.0701 2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 7.6542 1.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 4.4853 8.9423 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -0.2965 11.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 1.8042 12.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 3.9148 11.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -0.2876 9.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 0.8658 7.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 2.6236 7.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 1.8478 2.3043 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 1.0101 1.4625 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 2.6817 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 1.2144 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 1.4443 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -0.0099 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 4.3787 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 6.7336 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 5.6750 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 3.3205 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 8.1641 2.5870 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 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 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 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 2 0 0 0 0 11 18 1 0 0 0 0 11 12 1 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 16 1 0 0 0 0 14 24 1 0 0 0 0 16 22 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 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 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 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 45 1 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 30 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 30 49 1 0 0 0 0 M END > ZINC01282817 $$$$ ZINC01282973 -OEChem-08230709443D 53 57 0 1 0 0 0 0 0999 V2000 -0.7578 3.7211 -9.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 4.3073 -9.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 3.6298 -8.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 2.4272 -7.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 1.7399 -6.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 2.2524 -6.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 3.4488 -6.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 4.1428 -7.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 5.3228 -8.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 0.4322 -6.2441 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0038 0.1927 -6.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -0.6637 -6.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -1.1980 -5.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 -2.2926 -5.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -2.1226 -7.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 -2.1703 -8.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 -1.1078 -7.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -0.6220 -8.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 -0.7790 -4.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.0188 -3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.5527 -4.8041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 1.2227 -4.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 1.0429 -2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 0.2858 -2.7013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 1.6867 -1.4616 S 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 -1.7194 0.8081 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 1.2539 2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 2.4635 3.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 3.2277 2.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 2.7796 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 3.7357 1.1084 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 4.3615 -10.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 2.7399 -10.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 3.6146 -8.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 2.0271 -8.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 1.7149 -5.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 3.8448 -6.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 6.0980 -7.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -2.2361 -5.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -3.2628 -5.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 -1.1628 -7.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 -2.9301 -7.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -2.0063 -9.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -3.1502 -8.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -1.0089 -3.6494 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 -1.9962 -0.1371 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 0.6570 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 2.8111 4.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 4.1724 3.3989 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 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 37 1 0 0 0 0 5 6 1 0 0 0 0 5 10 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 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 19 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 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 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 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 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 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC01282973 $$$$ ZINC01288547 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 4.7764 6.2057 -2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 6.5381 -2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 5.3634 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 5.4887 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 6.5503 -1.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 4.3374 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 4.3395 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 2.9824 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 2.3637 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 1.0516 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.3321 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.9231 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 2.2589 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 3.0990 -0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 2.8462 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 5.4276 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 5.9106 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 5.4219 2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5738 2.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 5.9335 3.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 6.8476 3.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 7.3556 1.8853 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 6.9412 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 7.3992 -0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 8.3296 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0640 7.9490 1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 8.9098 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7204 10.2523 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 10.6340 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 9.6760 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6921 11.1909 1.9192 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 7.4500 4.5602 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 7.0875 -3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 5.8958 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 5.3968 -3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 6.8480 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 7.3470 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 2.9190 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 0.5719 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -0.7032 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 0.3530 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 5.8799 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 6.9022 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0943 8.6140 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 11.6815 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 9.9741 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 6.6921 5.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 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 14 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 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 12 2 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 23 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 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 32 47 1 0 0 0 0 M END > ZINC01288547 $$$$ ZINC01291007 -OEChem-08230709443D 52 56 0 0 0 0 0 0 0999 V2000 -13.5593 -3.5689 3.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5826 -2.9113 4.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5617 -1.6275 3.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4729 -1.4721 2.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0768 -2.6475 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6714 -0.5455 4.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4205 -0.5043 3.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4661 0.3919 3.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6428 1.1643 4.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1793 0.4343 3.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1100 1.7339 3.7258 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 1.5647 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 2.4038 2.8001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 2.8087 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 2.2933 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 3.0317 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 1.2635 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 0.9390 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 -0.0638 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3062 -0.6495 -0.4068 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 0.4620 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 0.6301 1.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 1.6980 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 3.0924 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 3.7843 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 3.1083 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 1.7305 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 1.0247 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 0.9377 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 1.8045 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 3.1001 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 3.9350 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8365 -4.6111 3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9704 -3.3549 4.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8505 -2.8221 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4528 -0.7560 5.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1768 0.4170 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2791 -1.1221 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3979 0.6448 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 -0.5282 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -0.4268 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 3.6265 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 4.8640 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -0.0550 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.5765 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 0.0856 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 1.2721 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 2.0385 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 2.8629 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 3.6570 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 4.7847 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 4.3001 -0.9665 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 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 35 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 8 1 0 0 0 0 7 38 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 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 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 19 2 0 0 0 0 18 23 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 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 32 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC01291007 $$$$ ZINC01368106 -OEChem-08230709443D 49 52 0 1 0 0 0 0 0999 V2000 1.3466 3.5951 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 2.0860 -0.0417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9613 1.5940 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 1.5379 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 0.0095 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -0.4681 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 0.3710 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -0.5886 -3.0443 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -2.1100 -2.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -1.8203 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -2.8790 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 -2.7270 -0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 -4.0579 -1.9139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -1.7904 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -4.2486 -2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -3.2914 -3.3899 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -5.8314 -3.7154 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -5.5233 -4.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 -6.7765 -5.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -7.7793 -5.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -6.7830 -6.7596 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 -7.9725 -7.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 -8.2284 -7.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -9.4034 -8.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -10.3229 -8.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 -10.0655 -8.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -8.8936 -7.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 -11.4771 -9.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 -11.6768 -9.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 1.8028 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 3.7945 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 3.9828 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 4.0831 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 1.8903 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 1.8896 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -0.3480 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -0.3752 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 -4.7205 -5.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -5.2341 -4.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -5.9641 -7.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -7.5104 -7.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -9.6046 -8.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -10.7818 -8.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 -8.6934 -7.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -11.6761 -9.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -12.6334 -10.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -10.8732 -10.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 1.9793 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.4532 -2.1673 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 30 1 0 0 0 0 2 4 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 36 1 0 0 0 0 5 37 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 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 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 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 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 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 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 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC01368106 $$$$ ZINC01376051 -OEChem-08230709443D 55 57 0 0 0 0 0 0 0999 V2000 3.6716 1.4292 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 1.0950 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 -0.2187 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 0.0194 -0.0399 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 1.7503 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 2.0331 0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 2.6163 0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 2.1330 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 0.9360 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 3.0585 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 4.4333 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 5.2921 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 4.7926 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 3.4306 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 2.5612 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7770 5.7362 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7676 5.3966 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 7.1744 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4693 5.5958 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -1.4550 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -1.4120 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -2.6416 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -3.8137 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -3.7789 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -4.9341 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 -6.1311 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 -6.1676 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -5.0123 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9491 -7.2692 -0.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -7.1587 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 1.5919 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 2.3336 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 0.6038 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 3.5715 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 4.8241 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 6.3563 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 3.0472 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 1.4983 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2743 5.4966 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6161 6.0792 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1180 4.3721 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 7.4163 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1335 7.8569 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7918 7.2744 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8198 4.5713 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3178 6.2784 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7636 5.8378 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -2.6837 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.8480 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -4.9064 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -7.0999 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -5.0409 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6992 -8.1364 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -6.7966 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 -6.4587 -0.6013 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 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 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 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 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 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 37 1 0 0 0 0 15 38 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 39 1 0 0 0 0 17 40 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 18 44 1 0 0 0 0 19 45 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 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 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 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 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 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 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 > ZINC01376051 $$$$ ZINC01379009 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 -2.7639 -4.0428 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 -2.5487 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.6828 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -0.1053 0.0528 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -0.7138 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -2.0248 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.0066 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 1.3411 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 1.9349 0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 2.0968 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 1.4179 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 2.1295 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 3.5130 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 4.1920 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 3.4927 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 4.2836 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 5.1564 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1057 3.3048 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 5.1720 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 -1.9790 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 -3.1348 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 -0.9725 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3481 -1.2527 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8665 -2.3984 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2177 -2.6695 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0531 -1.8071 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5402 -0.6682 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1898 -0.3880 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5460 1.0417 -1.4791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -4.3961 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -4.5226 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -4.2905 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.4804 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.3381 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 1.6056 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 5.2720 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 4.0240 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 4.5235 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 5.7138 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 5.8537 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 2.6830 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 3.8622 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 2.6719 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 5.8693 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 5.7294 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 4.5502 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 -0.0538 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2144 -3.0746 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6217 -3.5585 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1086 -2.0239 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1952 0.0028 -1.3618 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 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 1 0 0 0 0 5 6 2 0 0 0 0 5 7 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 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 16 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 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 16 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 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 19 46 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 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 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 28 29 1 0 0 0 0 M END > ZINC01379009 $$$$ ZINC01421452 -OEChem-08230709443D 55 60 0 1 0 0 0 0 0999 V2000 -6.4818 2.2999 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 2.0861 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 1.6521 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 1.4305 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 1.6762 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 1.5042 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 1.8593 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 2.3270 -3.2436 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 2.1272 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 2.3201 -2.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 1.7807 -2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 1.8249 -3.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 1.6266 -3.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 1.5683 -3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 1.3331 -3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 1.1607 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 1.2168 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 1.4558 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 1.5781 -1.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 1.5473 -0.0025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9769 0.9315 0.6386 H 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 1.3149 2.9500 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 3.8019 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 5.0877 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 5.5290 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 4.6734 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 3.3840 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 5.1017 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 4.1691 3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 6.7955 2.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 0.9578 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 0.7984 2.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 0.3507 3.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9680 1.3756 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 2.5905 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 3.0882 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 1.4806 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 1.7016 -5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 1.2818 -3.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 0.9767 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 1.0810 -0.0724 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 -0.5025 3.4607 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 5.7499 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 2.7181 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 4.6369 3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 3.2932 3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 3.8657 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 7.4458 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 0.0026 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 1.6926 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.6171 3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 1.0730 4.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 0.2548 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 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 38 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 22 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 19 1 0 0 0 0 11 12 2 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 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 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 19 20 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 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > ZINC01421452 $$$$ ZINC01436566 -OEChem-08230709443D 46 48 0 0 0 0 0 0 0999 V2000 -7.0298 -4.6005 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2391 -3.0849 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 -2.4287 0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9775 -1.0687 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1822 -0.3828 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 1.0019 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 1.7117 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 1.0329 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -0.3671 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -1.0369 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 1.7871 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 1.1534 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8703 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2124 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 1.2507 1.9659 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 2.4033 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 3.0341 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 3.0553 -0.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 2.4438 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 2.2682 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 1.0974 -3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 0.9419 -4.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 1.9406 -5.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 3.1024 -4.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 3.2711 -3.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 2.2069 2.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8489 1.9242 0.0540 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -4.8949 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9981 -5.1010 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 -4.8852 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7936 -2.8001 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8020 -2.7904 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1127 -0.9309 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 2.7915 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -1.2392 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 2.8670 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8402 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 0.3150 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 0.0369 -4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 1.8129 -6.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 3.8787 -5.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 4.1787 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 1.2766 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 3.0414 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 2.1606 2.6613 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 28 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 11 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 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 15 2 0 0 0 0 14 16 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 27 1 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 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 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 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 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 27 46 1 0 0 0 0 M END > ZINC01436566 $$$$ ZINC01473665 -OEChem-08230709443D 46 48 0 0 0 0 0 0 0999 V2000 -4.4661 4.8650 -7.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 3.5612 -6.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 3.1564 -6.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 2.4585 -7.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 3.7619 -5.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8756 4.1339 -4.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2068 4.3197 -3.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 4.1316 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 3.7615 -2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 3.5738 -4.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 4.3293 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 4.9355 -0.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6415 4.9274 0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 4.3103 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 3.9130 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 3.2218 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 3.8798 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 3.1534 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 3.8587 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 3.1755 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 1.7852 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 -1.2206 1.7509 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 1.0580 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 1.1189 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 4.0481 2.8533 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 5.6506 -6.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 4.7198 -8.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 5.1534 -7.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 2.2276 -6.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 3.0113 -7.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 3.9421 -6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 2.7469 -7.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 2.3133 -8.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 1.5297 -6.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 4.2787 -5.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 4.6104 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 3.6187 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 3.2835 -4.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 4.9597 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 4.9387 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 3.7215 0.0015 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 -2.7224 0.8522 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 0.9307 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 5.2195 3.0945 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 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 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 14 15 1 0 0 0 0 14 26 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 40 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 42 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 43 1 0 0 0 0 23 24 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 M END > ZINC01473665 $$$$ ZINC01483344 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 -0.2007 0.6781 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 1.4461 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 0.9499 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 1.5116 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 0.9533 -1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 0.9955 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 1.2225 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 1.2520 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 1.0581 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 0.8330 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 0.8025 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 1.0902 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 1.2860 4.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 0.9022 3.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2250 0.8418 4.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 -0.3864 4.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3483 -0.4530 6.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6382 0.7185 6.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2134 1.9524 6.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5109 2.0089 5.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3896 0.6529 8.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7832 -0.4941 8.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4973 -0.5565 9.7904 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9060 -1.7477 10.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7786 -1.8238 11.7415 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.6279 -2.8788 9.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 2.9397 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.8424 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 1.0311 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -0.3864 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -0.1396 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 1.2993 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.5970 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 1.2383 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 1.4256 3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0273 0.6839 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 0.6283 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4292 -1.2910 4.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6750 -1.4088 6.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4356 2.8604 6.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1819 2.9620 4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6125 1.5593 8.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6975 0.2576 10.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1335 -2.8357 8.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9221 -3.7361 9.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 3.4878 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 3.2937 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 3.1017 1.5443 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 27 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 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 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 2 0 0 0 0 12 14 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 21 22 2 0 0 0 0 21 42 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 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 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > ZINC01483344 $$$$ ZINC01492009 -OEChem-08230709443D 46 48 0 0 0 0 0 0 0999 V2000 2.1698 4.7646 2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 4.3842 2.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 4.8385 3.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 4.4656 4.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 3.6922 3.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 3.2750 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 3.6088 2.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 2.4666 1.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 2.2368 0.0216 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 3.5252 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 1.3499 -0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3786 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 2.0894 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4200 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 0.0311 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.6798 -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 3.6196 -0.6491 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 0.1022 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 -0.8599 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 -1.3040 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 -2.1906 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -2.6252 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6231 -2.1777 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -1.2948 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8755 -0.7324 -2.7608 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -0.7532 2.6418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 4.9362 5.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 4.0231 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 4.8030 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 5.7429 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 5.4689 4.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 2.0348 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 3.1692 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 1.9757 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -1.7597 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5561 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -1.6190 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 0.7347 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 0.7246 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 -2.5406 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9982 -3.3144 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 -2.5176 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 4.2162 6.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 5.9067 5.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 5.0260 5.6075 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 28 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 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 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 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 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 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 41 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 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01492009 $$$$ ZINC01513965 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -1.2793 1.1568 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 0.6965 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 1.1958 1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 0.8753 2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 0.0940 2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -0.2409 3.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 0.1962 4.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 0.9882 4.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 1.3276 3.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 1.3186 6.5637 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 0.4164 7.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -0.0478 6.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 0.2376 8.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -0.5114 8.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -0.6746 10.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -0.0939 11.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 0.6484 10.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 0.8236 9.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 1.5590 9.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -1.4249 10.5981 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 -0.8419 11.6947 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -0.4934 12.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 -1.7679 11.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 0.6607 11.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 0.6291 10.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 1.8076 9.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 3.0184 10.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 3.0503 10.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 1.8715 11.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 4.3035 9.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 2.2461 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.7759 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 0.7761 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -0.3928 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 1.0772 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -0.2547 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 -0.8487 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 1.9384 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.9630 8.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -0.2235 12.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 1.0972 11.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 1.0445 9.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 -2.2865 10.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -0.3166 9.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 1.7827 8.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 3.9962 11.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 1.8964 12.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 4.6736 10.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 4.1213 8.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1791 5.0451 9.3870 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 12 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 38 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 18 2 0 0 0 0 13 14 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 20 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 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 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 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 30 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC01513965 $$$$ ZINC01515797 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 -7.8604 -2.2230 4.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1215 -2.3636 3.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 -1.9618 2.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0013 -2.0270 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0207 -2.4094 0.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -1.6372 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7747 -1.6550 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 -1.2050 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -0.9355 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -1.2021 0.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -0.4251 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 1.0398 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 1.7434 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 1.0642 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 1.7620 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1441 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 3.8352 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 3.1412 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 3.8748 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 3.6943 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 2.9440 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 4.3664 -1.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 2.5362 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 5.2111 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0352 5.9149 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 6.7632 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 6.9142 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5662 6.2298 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 5.3637 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 4.6894 0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 3.8166 0.2004 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0225 -2.8596 4.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6229 -1.1848 4.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -2.5247 5.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9594 -1.7270 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3589 -3.4018 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 -1.9570 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -1.0945 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -0.7880 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -0.7830 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 1.5201 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -0.0118 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 1.2286 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 4.9113 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 5.8001 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3903 7.3120 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 7.5792 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 6.3550 2.2549 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 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 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 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 43 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 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 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 29 30 2 0 0 0 0 M END > ZINC01515797 $$$$ ZINC01542075 -OEChem-08230709443D 61 64 0 0 0 0 0 0 0999 V2000 6.5416 4.9671 -2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 5.9216 -2.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 6.1870 -4.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 7.2414 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 5.3005 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 4.0534 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 3.4779 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 4.1715 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 5.4205 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 5.9871 -2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 7.2169 -2.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 6.1712 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 5.3326 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 7.4988 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 6.4444 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.1475 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 1.8835 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 2.9447 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 4.0921 1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 2.6545 2.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 1.4216 2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.3833 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 0.1812 3.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -1.0037 2.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -0.9840 2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 0.2202 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 0.2448 1.4817 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 3.7495 3.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 3.6869 4.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 4.0284 6.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 3.1837 6.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 2.9638 5.6244 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 4.0268 -3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3922 5.4164 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8033 4.7780 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 6.8671 -4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 6.6363 -4.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 5.2468 -4.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 7.0524 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 7.6907 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 7.9215 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 3.5207 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 3.7300 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 7.2004 -3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 5.1380 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 5.8756 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 4.3869 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 8.0962 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 8.0418 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 7.3042 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 5.4986 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 6.9874 -2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 7.0418 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.3802 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 2.3012 3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 0.1650 3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -1.9411 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -1.9067 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 4.7032 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 3.6558 3.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 4.3490 5.0316 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 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 42 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 43 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 44 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 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 27 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 20 28 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 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01542075 $$$$ ZINC01786885 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 6.5095 -1.0841 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 -0.6773 -3.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -0.9594 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 -1.6692 -2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -2.0825 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -1.7743 -4.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -2.7607 -4.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -3.0379 -3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -2.6242 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -1.9530 -1.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -2.9225 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -2.4409 -0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -2.8333 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -2.8663 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6791 -0.0127 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 -0.0167 1.3780 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.4097 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 0.0277 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 3.9764 0.0125 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -3.7392 -4.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -4.1696 -5.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -3.0295 -6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -3.4789 -8.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -4.6955 -8.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -5.8357 -7.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -5.3862 -5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 -0.8489 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3703 -0.1308 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -0.6378 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 -2.0831 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -3.4133 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 1.9618 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5001 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -3.9448 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -4.4353 -5.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -2.7637 -6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -2.1627 -6.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -3.7447 -8.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -2.6667 -8.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -5.0157 -9.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -4.4298 -7.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -6.1014 -7.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -6.7024 -7.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -6.1985 -5.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 -5.1205 -5.5165 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 8 9 2 0 0 0 0 8 22 1 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 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 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 23 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 24 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 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 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC01786885 $$$$ ZINC01889893 -OEChem-08230709443D 53 56 0 1 0 0 0 0 0999 V2000 -6.6432 3.6159 6.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3446 3.0690 5.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7852 3.2463 3.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 3.9330 3.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 4.1143 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 3.6124 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8425 2.9298 1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 2.7419 2.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4581 2.4412 0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6929 1.7490 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0171 3.8120 0.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6472 3.3484 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 3.1752 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 3.8696 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 5.2707 0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 5.9120 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 5.2410 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 6.1778 -0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 7.3294 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 7.1640 -0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 8.6337 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3497 9.3496 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0382 10.6738 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4019 11.3425 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 3.1425 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 1.7481 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 1.1775 1.7829 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 3.1672 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 3.8497 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 0.8545 -0.0191 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.1966 3.4041 7.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6522 3.1664 6.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5458 4.6944 6.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 4.3261 4.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0832 4.6495 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3465 2.2076 2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4157 2.4195 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0768 1.4121 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5280 0.8875 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 2.0970 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 5.7697 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 9.2628 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8555 8.4380 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0317 8.7205 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 9.5453 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3562 11.3029 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9334 10.4781 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8441 12.1913 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.1954 0.0191 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 2.0975 3.7139 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 4.9297 0.0272 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 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 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 11 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 9 10 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 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 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 17 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 22 1 0 0 0 0 21 43 1 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 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 49 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC01889893 $$$$ ZINC01949159 -OEChem-08230709443D 53 56 0 1 0 0 0 0 0999 V2000 -3.3627 12.7675 3.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 11.4032 3.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 10.2813 4.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 9.0295 3.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 8.8974 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 10.0252 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1832 11.2753 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 12.6863 1.4334 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 7.6282 2.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 7.3850 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 8.2187 0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 5.9176 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 5.3670 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 6.4731 2.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 6.3630 3.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 3.6798 2.5003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 5.2479 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 3.8525 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 3.1682 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 1.7870 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 1.0770 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 1.7540 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 3.1481 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 0.9956 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 1.5870 0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 -0.3516 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -1.1030 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 -2.6023 -0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7210 -2.8380 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -3.4022 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -4.3018 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -4.3268 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -2.9880 1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 13.1900 4.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 13.4188 3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 12.6804 4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 10.3841 5.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 8.1539 4.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 9.9258 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 5.7467 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 3.7181 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 1.2612 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 -0.0025 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 3.6773 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -0.8236 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 -0.8252 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 -0.8719 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -4.0114 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 -2.7302 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -5.3037 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -3.8563 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -5.0574 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 -4.5407 2.4685 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 9 14 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 2 0 0 0 0 12 17 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 17 18 1 0 0 0 0 17 40 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 42 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 24 1 0 0 0 0 23 44 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 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 33 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC01949159 $$$$ ZINC02073645 -OEChem-08230709443D 49 52 0 1 0 0 0 0 0999 V2000 3.1667 0.3086 -4.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 0.1298 -3.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 0.8203 -2.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 0.7615 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 0.0544 -1.1515 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 0.4286 0.6414 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 1.3485 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 1.4112 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 2.1067 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 2.1578 2.5854 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -0.7735 0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1176 -1.7602 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 -0.0621 0.8376 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 1.0763 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 2.3373 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 3.4463 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 3.3020 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 2.0482 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 0.9250 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -0.4356 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 -1.3274 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -2.5453 -1.9336 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 -2.8936 -2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5744 -2.0390 -1.8454 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 -0.8441 -1.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 -4.5155 -2.6696 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 -4.4135 -2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3546 -5.7274 -3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0822 -6.4544 -2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -0.9246 -1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 -0.2182 -5.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 1.3693 -4.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 -0.0980 -4.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -0.9310 -3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 0.5364 -3.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 -0.4508 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 0.5970 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 3.0358 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -0.3739 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 2.4561 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 4.4308 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 4.1751 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 1.9414 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1562 -4.1955 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0925 -3.6200 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1622 -6.0695 -4.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2746 -6.1123 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4897 -7.3960 -2.6999 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 37 1 0 0 0 0 6 7 1 0 0 0 0 6 12 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 11 1 0 0 0 0 9 10 1 0 0 0 0 10 39 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 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 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 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 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 31 1 0 0 0 0 23 24 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02073645 $$$$ ZINC02150277 -OEChem-08230709443D 47 51 0 0 0 0 0 0 0999 V2000 1.9211 -2.7878 -11.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -2.4283 -9.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 -3.9428 -8.7084 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -3.2530 -7.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -1.9768 -6.7909 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -1.8347 -5.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -3.0177 -4.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -3.9395 -5.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -3.2880 -3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -2.3855 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -2.8920 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -2.1783 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -2.9196 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -4.2462 1.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 -4.9014 0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -4.3018 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -4.8644 -2.6697 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -2.2175 2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -1.0559 2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -0.4033 3.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 -0.9055 5.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -2.0607 4.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -2.7189 3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 -0.7007 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 0.0494 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 1.4267 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 2.0643 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.3263 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -0.0516 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -1.0091 -2.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -3.4178 -11.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -3.3261 -11.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -1.8758 -11.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -1.7983 -9.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -1.8900 -9.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 -0.6656 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 0.4990 4.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -0.3936 6.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -2.4479 5.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 -3.6205 3.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -0.4471 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 2.0085 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 3.1427 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 1.8300 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -0.6265 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -0.3767 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -0.6884 -3.6010 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 8 1 0 0 0 0 4 5 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 9 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 30 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 24 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 15 16 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 36 1 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 39 1 0 0 0 0 23 40 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 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > ZINC02150277 $$$$ ZINC02181068 -OEChem-08230709443D 52 56 0 0 0 0 0 0 0999 V2000 0.0396 -2.7725 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -2.0999 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.7202 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 1.2172 -0.6874 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -2.0673 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4781 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 2.1584 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 3.5291 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2466 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 3.5621 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 2.1913 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 5.7164 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 6.3371 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 6.4521 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 8.2359 0.0531 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 8.8313 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 7.9720 0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0005 8.3933 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 9.7586 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7625 10.0693 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6154 9.0251 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5811 7.5856 0.1035 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1129 9.0763 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5454 10.4986 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7468 11.4988 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2849 11.5033 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 10.6683 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 11.8723 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 10.1761 0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 11.0390 0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -3.8524 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -2.6558 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.1962 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.1378 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -2.5977 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 1.6045 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 4.0551 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 4.1135 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.6628 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 6.2072 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 6.1768 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4988 8.8301 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4969 8.3655 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3453 10.6685 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6103 10.6246 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1677 12.4962 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8025 11.2131 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 11.9109 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 12.1121 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 10.5372 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 11.6824 -0.6899 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 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 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 36 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 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 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 39 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 17 18 2 0 0 0 0 18 19 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 28 1 0 0 0 0 21 27 1 0 0 0 0 21 22 2 0 0 0 0 22 23 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 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02181068 $$$$ ZINC02185921 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 1.1644 0.7522 -5.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -0.1585 -4.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -1.1088 -3.4416 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -1.7897 -2.6261 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -1.5896 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 -0.2578 -3.6313 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -2.4019 -1.3997 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -3.6600 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 -3.6822 -1.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -4.6287 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -5.5590 0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -5.5398 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -4.5905 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -6.5061 1.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 -6.4290 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -5.2721 2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -5.1947 2.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -6.2765 2.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -7.4346 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -7.5114 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5851 -6.2014 2.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 -4.9789 3.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 -4.6487 -0.8369 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 -5.5479 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -6.7670 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 -7.6556 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -7.3257 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 -6.1056 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 -5.2184 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -8.1990 1.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -9.4798 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 1.6167 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 0.2124 -5.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 1.0861 -5.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -7.2381 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -4.4315 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 -4.2934 3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 -8.2766 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -8.4131 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8678 -4.1572 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0719 -5.0524 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4337 -4.7946 4.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -4.0400 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -7.0220 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 -8.6057 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 -5.8493 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -4.2687 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -9.3505 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 -10.0100 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 -10.0558 2.6123 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 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 8 13 2 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 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 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 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 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 30 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC02185921 $$$$ ZINC02201116 -OEChem-08230709443D 54 57 0 1 0 0 0 0 0999 V2000 4.8125 -8.4353 -7.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -8.8217 -7.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 -7.5844 -7.5106 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3078 -7.0295 -8.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5283 -8.2477 -6.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 -9.2670 -5.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4657 -9.1031 -5.9740 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2210 -7.6950 -5.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6655 -6.8122 -6.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 -7.3940 -4.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -6.0577 -3.8068 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -5.7750 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 -6.6549 -1.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -6.2317 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -6.9997 0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 -4.7246 -0.3777 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4602 -4.4092 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -4.1642 -1.9506 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 -4.2370 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -2.7350 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -2.1156 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 -2.0801 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -0.6807 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 0.0312 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 1.4120 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.0862 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 1.3795 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.0015 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.9769 -0.0097 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -10.2290 -5.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 -9.9659 -8.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 -8.0067 -8.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -9.3222 -7.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -7.7017 -7.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0673 -8.7518 -7.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1635 -7.5040 -6.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3975 -9.0273 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3057 -10.2784 -6.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 -5.7377 -6.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 -8.1084 -3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -7.6091 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -4.6780 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -4.5348 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -2.5786 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -0.4946 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 1.9662 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 1.9082 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -0.5526 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 -10.0150 -5.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8797 -11.1722 -5.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -10.3019 -4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7463 -10.2830 -8.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -10.8044 -8.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 -9.6253 -9.4214 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 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 9 1 0 0 0 0 3 5 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 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 16 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 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 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 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 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 47 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC02201116 $$$$ ZINC02211380 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 -0.4280 -4.2198 13.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -3.3813 12.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -2.0034 12.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -1.2346 11.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.8429 10.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -3.2203 10.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -3.9896 11.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -5.4915 11.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -0.8624 9.9457 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -1.6957 9.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 0.3703 10.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -0.5145 8.5007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 0.2713 8.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 0.5661 7.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 1.3155 7.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 1.7937 8.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 2.5911 8.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 3.0702 9.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 2.7803 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 2.0103 10.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 1.4994 9.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 0.7392 9.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.0677 6.0579 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.2426 4.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 0.3725 4.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 0.5507 3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 0.5893 2.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 0.4599 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.2865 3.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 0.1589 3.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 0.2130 2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 0.7600 1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 0.7963 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 0.7204 3.6388 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -4.4710 14.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -3.6593 13.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 -5.1358 12.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -1.5281 13.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.1585 11.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -3.6957 10.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -5.9026 12.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -5.8889 11.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -5.7694 10.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.8605 7.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 2.8234 7.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 3.6828 9.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 3.1715 11.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 1.7939 11.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.4020 6.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 0.3386 5.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3791 0.4938 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 1.1732 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 0.0988 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -0.5916 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 -0.1426 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 1.6221 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.9369 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 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 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 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 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 22 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 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 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 20 48 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 49 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 50 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > ZINC02211380 $$$$ ZINC02222616 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 3.6431 2.5304 13.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 2.0543 12.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 2.6909 11.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 2.2543 10.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 1.1771 10.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 0.5440 10.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 0.9811 11.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -0.8245 9.8420 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -1.1826 10.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 -1.7450 9.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -0.2746 8.4055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 0.6951 8.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 1.0638 7.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.9870 7.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 2.5740 8.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 3.5575 8.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 4.1436 9.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 3.7810 10.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 2.8309 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 2.2057 9.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 1.2676 9.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.4534 5.9989 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 0.7115 4.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 1.1106 4.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 1.3706 3.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 1.2226 2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.8239 2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 0.5678 3.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 0.1763 3.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.0493 2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 1.4744 1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 1.3078 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 1.8769 3.7584 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 0.6968 8.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 2.0033 14.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 3.6017 13.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 2.3304 13.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 3.5295 12.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 2.7517 10.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 0.4836 12.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 -0.6308 7.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 3.8481 7.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 4.8995 9.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 4.2597 11.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 2.5598 11.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -0.1521 5.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 1.2223 5.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 0.7127 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -0.2685 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -0.6914 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 1.0111 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 0.2768 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 1.9794 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 1.5400 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 1.2230 7.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 0.8945 8.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -0.3744 8.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 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 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 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 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 22 23 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 33 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC02222616 $$$$ ZINC02226124 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 -4.7090 -12.5071 4.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 -11.5595 3.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 -11.9276 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 -11.0610 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 -9.8240 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 -9.4514 2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -10.3269 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -9.9293 4.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -8.1999 2.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 -7.5542 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -6.3148 1.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 -5.6961 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -6.3026 -1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 -7.5436 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 -8.1690 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -8.1780 -2.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -4.2929 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -4.3535 -0.0093 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -2.6295 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -2.0342 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -0.6895 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.0708 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 1.4450 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 2.1309 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 1.4146 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 0.0429 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -1.2453 0.0076 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.1485 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 3.5737 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 -13.1418 4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -11.9365 5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -13.1284 4.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 -12.8938 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 -11.3513 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -9.1473 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 -9.4289 5.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 -10.8193 4.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -9.2519 4.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 -7.7853 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -9.0810 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -7.7208 -3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -3.7712 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 -3.7632 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -0.4333 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 3.2108 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 1.9321 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 4.0105 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 3.9023 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 3.8954 0.8987 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 35 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 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 15 2 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 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 44 1 0 0 0 0 23 24 1 0 0 0 0 23 28 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 28 29 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 M END > ZINC02226124 $$$$ ZINC02265537 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 -1.3657 -6.2498 -7.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -5.3920 -7.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -4.1666 -8.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -4.9371 -5.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -4.1850 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -3.7494 -4.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -3.0433 -3.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -2.6244 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -1.9581 -1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -1.6701 -2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.9613 -2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5226 -0.6811 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -1.0883 -4.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -1.7777 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -2.0841 -4.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -2.7619 -4.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9226 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.4410 -0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -2.8335 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.8662 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6792 -0.0127 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 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4094 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.0274 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.8215 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 -5.6638 -7.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -6.5739 -8.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -7.1229 -7.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -5.9780 -7.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -4.4907 -9.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -3.5805 -8.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -3.5554 -8.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -5.8077 -5.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -4.2782 -5.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -3.3145 -6.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -4.8439 -5.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -3.9549 -3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -0.6397 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -0.1360 -2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 -0.8542 -5.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -2.0878 -5.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -3.4133 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.9614 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5006 -0.0321 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 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 17 1 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 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 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 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC02265537 $$$$ ZINC02265719 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -7.2498 -3.3324 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 -2.8777 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 -1.7793 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -1.3600 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1757 -2.0422 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -3.1485 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 -3.5599 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -4.0863 1.7023 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -1.6198 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -0.3078 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 0.4983 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 0.1575 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 1.9576 -0.2846 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 2.2201 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 1.2959 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 1.8339 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 3.1349 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 3.4222 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 4.6532 -0.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 4.1080 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 3.6722 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 4.5860 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 5.9306 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 6.3685 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 5.4658 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9906 6.9224 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0396 7.6394 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3114 6.1867 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7727 7.9481 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 -4.0562 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4636 -3.7959 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9058 -2.4738 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2022 -1.2489 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 -0.5025 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 -4.4178 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -2.2712 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -0.3065 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 -0.1260 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 5.1133 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 5.2240 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 2.6224 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1321 4.2507 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 7.4194 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 5.8089 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1948 6.9086 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8603 8.3567 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0987 8.1635 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2764 5.6760 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1320 6.9041 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4666 5.4560 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8318 8.4722 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5934 8.6655 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7378 7.4373 -2.1433 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 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 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 39 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 26 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 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 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 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC02265719 $$$$ ZINC02283780 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 -5.1219 2.0347 2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 1.9519 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 3.3200 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 3.5041 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 4.7481 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 5.9375 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 7.1111 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 6.0653 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5872 7.0493 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 7.8000 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 8.7754 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4645 8.9979 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3849 8.2495 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 7.2741 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8564 6.5378 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 9.7184 3.5195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 4.4251 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 5.1833 -0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 3.1442 0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 2.5666 0.6775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 1.6530 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 2.4865 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 2.9402 -0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 2.1774 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 2.5406 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.6374 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 0.3425 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -0.0469 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 0.8510 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 0.8009 0.5287 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 1.0452 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 2.3984 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 2.7197 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 1.5882 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 1.2669 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 4.1516 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 7.0837 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 8.0386 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 7.0598 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 5.4740 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 7.6250 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 9.7578 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4420 8.4253 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1350 5.7277 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 3.5407 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 1.9403 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 -0.3541 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -1.0511 0.4473 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 2 0 0 0 0 3 36 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 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 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 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 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 42 1 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 15 44 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 22 1 0 0 0 0 20 21 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 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 45 1 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 29 30 1 0 0 0 0 M END > ZINC02283780 $$$$ ZINC02333216 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -12.5613 2.2626 5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2670 1.5644 3.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8464 2.0145 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5768 1.3738 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7279 0.2829 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1487 -0.1671 2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4225 0.4705 3.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0672 -1.5578 2.5347 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4081 -2.3131 1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0856 -2.1144 3.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 -0.9811 2.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9329 -0.1789 3.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6224 0.3119 3.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 1.0708 3.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6915 1.3888 5.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 2.1997 6.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 2.5037 7.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0617 2.0210 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6741 1.2314 6.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0011 0.8977 5.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5834 0.1215 4.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9484 -0.0130 1.8617 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 0.5766 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 1.8289 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 2.4076 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 1.7420 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 0.4903 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -0.0944 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -1.3219 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -1.9512 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 2.3157 0.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 1.5722 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 3.9715 2.4711 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.4322 1.8047 5.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7013 2.1714 5.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7633 3.3167 4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5098 2.8665 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0297 1.7252 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5176 -0.2180 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9734 0.1162 4.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0580 -1.2045 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 2.5813 5.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 3.1280 7.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5826 2.2755 8.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6738 0.8633 6.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 -0.6483 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1206 2.3500 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -0.0284 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -2.0880 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 -2.9216 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -1.3240 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 0.6220 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 2.1421 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 1.3855 -1.0335 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 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 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 22 23 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 33 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC02333216 $$$$ ZINC02333720 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 6.0932 3.8027 9.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 4.2493 8.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 3.0787 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 3.5252 6.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 2.3546 5.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 2.7822 3.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 1.8860 2.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 2.3038 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 1.4644 0.5522 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 0.2042 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -0.7093 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.9836 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -2.3960 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.5361 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -0.2150 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 0.6502 2.9678 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 3.6068 1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.0677 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 5.4527 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 3.0997 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 3.9208 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 3.0072 -2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 2.8916 -3.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 3.6947 -3.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 4.6040 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 4.7196 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2317 5.8668 0.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 1.7441 -4.5936 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 4.6367 10.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4994 2.9780 10.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 3.4753 9.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 5.0740 8.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 4.5768 8.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 2.2540 7.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5829 2.7512 7.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 4.3499 5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 3.8527 6.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 1.5299 5.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 2.0271 5.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 3.6922 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -0.4027 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -2.6833 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -3.4115 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -1.8692 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 4.2482 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.3838 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 3.6076 -4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 5.2276 -2.2725 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 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 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 40 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 17 1 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 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 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 16 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 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 46 1 0 0 0 0 23 24 1 0 0 0 0 23 28 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 1 0 0 0 0 M END > ZINC02333720 $$$$ ZINC02337172 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 -2.7108 2.6694 2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 1.8439 3.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 2.0315 4.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.2780 5.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 0.3313 5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 0.1352 4.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.8899 3.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 0.6937 2.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 0.3831 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 0.3739 1.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 0.0473 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -0.3217 -1.1831 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -0.6692 -2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -0.6351 -2.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -0.9460 -3.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -1.1882 -4.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -1.0183 -3.6546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -1.1683 -4.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -1.5707 -5.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -2.0850 -5.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -2.4450 -7.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -2.2869 -8.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -1.7723 -7.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -1.4138 -6.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -2.6763 -9.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -1.4511 -10.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 -3.2127 -9.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 -3.7607 -10.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -0.8971 4.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 2.2316 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 3.6871 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 2.6868 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 2.7703 4.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 1.4295 6.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -0.2556 6.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 0.7811 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 -0.8220 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 0.8958 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -0.3042 -4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -1.9156 -4.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -2.2047 -5.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -2.8472 -7.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 -1.6514 -8.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -1.0123 -6.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -0.6785 -10.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -1.7328 -11.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -1.0690 -10.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -4.0856 -8.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1448 -3.4944 -10.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 -2.4402 -9.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -3.3786 -10.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -4.0424 -11.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -4.6336 -9.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.4361 5.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -1.7071 5.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -1.2946 3.9598 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 35 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 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 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 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 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 25 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 28 51 1 0 0 0 0 28 52 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 M END > ZINC02337172 $$$$ ZINC02352640 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 2.4506 3.9369 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 3.1661 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 3.6125 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 2.9088 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 1.7536 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 1.3055 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 2.0143 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 1.5316 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 1.0413 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 1.7134 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 1.0310 0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 1.6731 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 2.9946 0.3514 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 3.6838 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 3.0417 0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 5.0635 0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2028 0.8967 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 0.6324 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 1.0331 2.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7403 -0.1321 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8163 -0.2843 4.1075 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.3002 -1.1892 4.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0901 -1.5917 3.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2498 -2.3053 3.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6313 -2.6101 4.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8496 -2.2056 5.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6859 -1.4967 5.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0930 -3.5021 5.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 4.6799 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 4.4376 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 3.2509 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 4.5127 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 3.2580 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 0.4061 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 1.9720 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 1.8284 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 0.4453 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 0.0751 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 5.5316 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 5.5652 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9493 1.4266 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1038 -0.0513 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5492 0.3560 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7094 -1.1255 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7952 -1.3503 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8617 -2.6226 2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1499 -2.4450 6.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0759 -1.1820 6.5299 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 15 2 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 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 19 2 0 0 0 0 18 20 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 22 27 2 0 0 0 0 22 23 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 2 0 0 0 0 25 28 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 > ZINC02352640 $$$$ ZINC02352831 -OEChem-08230709443D 56 60 0 1 0 0 0 0 0999 V2000 6.5070 -3.6494 4.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -3.3140 3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 -4.2123 2.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 -4.0494 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -3.0436 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -2.8832 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -3.7174 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -4.7192 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -4.8890 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 -5.8743 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -1.7927 1.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4853 -1.2433 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -0.8330 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2966 -1.3601 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 0.0476 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -0.3304 -0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 1.4127 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 2.1563 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.3004 0.0092 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 -1.2209 -0.7078 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 -1.8732 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 -2.3841 1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -3.5473 1.9861 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -3.6762 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -2.6549 1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -4.9808 2.4789 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 -4.5890 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 -5.6412 2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 -6.7613 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5164 -7.7284 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1422 -7.5714 3.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8903 -6.4488 4.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0120 -5.4836 3.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 -4.6730 4.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -3.5502 3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -2.9642 5.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -2.2905 3.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.4132 4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -2.3875 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -3.5859 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -5.3693 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 -5.6021 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 1.3080 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 1.9623 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 2.3684 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 3.0919 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 1.7947 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.4038 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -3.6149 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -4.5668 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 -6.8823 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7134 -8.6053 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8281 -8.3257 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 -6.3260 5.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 -4.6066 4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 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 40 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 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 23 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 44 1 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 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 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 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > ZINC02352831 $$$$ ZINC02359405 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 5.0911 6.0127 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 6.7176 -7.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 6.9398 -7.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 6.4530 -6.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 5.7361 -5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 5.5259 -5.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 5.2724 -4.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 5.4774 -5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 6.1939 -6.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 6.6594 -7.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 6.4073 -6.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 7.2448 -7.9708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 7.2714 -8.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 8.4296 -7.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 6.2853 -9.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 6.4700 -9.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 5.7145 -10.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 4.7798 -11.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 4.5994 -10.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 5.3523 -9.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 4.0440 -12.5665 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 4.9931 -4.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 4.2510 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 3.8330 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.0696 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 3.7251 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 3.1057 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5847 1.2635 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 -0.7612 1.5969 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 5.8493 -5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 7.0936 -7.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 7.4888 -8.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 4.9809 -4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 6.0660 -6.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 7.2020 -9.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 5.8561 -11.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 3.8703 -11.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 5.2115 -9.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.1458 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 4.8849 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 3.3629 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 3.1992 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 4.7212 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 4.7835 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 3.3559 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 3.4946 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 1.3229 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 1.1298 2.1489 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 1.0088 1.4661 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.4108 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.0711 -1.3142 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 31 1 0 0 0 0 2 3 2 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 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 34 1 0 0 0 0 7 8 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 9 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 2 0 0 0 0 12 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 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 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 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 > ZINC02359405 $$$$ ZINC02359796 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 0.9383 -5.0346 -9.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -4.6904 -8.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -5.4602 -7.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -5.1477 -6.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -4.0584 -5.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -3.2840 -6.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -3.6057 -7.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -3.7390 -4.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -3.1905 -3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -2.7589 -2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -2.2314 -1.8874 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -2.1118 -2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -1.5567 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8584 -1.4373 -2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8449 -1.8611 -4.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.4096 -4.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5529 -2.5436 -3.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -3.0743 -4.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9646 -1.7312 -4.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1113 -1.1551 -4.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -2.8872 -1.6175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -2.3839 -0.0400 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -2.9406 0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -2.6201 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -0.6366 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 0.2026 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 1.5733 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 2.1053 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 1.2649 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -0.1056 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 3.8268 -0.0874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 -4.5104 -10.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -4.7325 -10.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -6.1098 -9.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -6.3067 -7.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -5.7495 -5.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 -2.4339 -6.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -3.0068 -8.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -3.9007 -3.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -1.2250 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7595 -1.0097 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -2.7351 -5.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8708 -0.1485 -4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4047 -1.7681 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 -1.1094 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 -3.2718 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -0.2129 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 2.2287 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 1.6797 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -0.7617 0.0063 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 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 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 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 21 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 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 19 1 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 19 20 1 0 0 0 0 20 43 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 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC02359796 $$$$ ZINC02361277 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -13.5940 0.3744 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0118 0.0469 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4018 -1.3796 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5644 1.0295 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5100 0.1614 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9220 1.3682 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5478 1.4799 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7503 0.3720 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3499 -0.8440 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7252 -0.9407 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2770 0.4844 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4205 -0.5082 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 -0.0505 0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 1.2628 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5449 1.6492 0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0264 2.9260 0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 2.3268 0.2855 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.0971 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 1.7973 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 3.0084 0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 1.0775 0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 1.7202 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 1.1506 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 1.7894 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 2.9899 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 3.5576 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 2.9256 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 5.1991 1.8720 Br 0 0 0 0 0 0 0 0 0 0 0 0 -13.2004 -0.3257 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6803 0.2915 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3162 1.3906 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9870 -1.6129 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4880 -1.4625 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0081 -2.0797 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2865 2.0458 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6506 0.9466 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1496 0.7962 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5402 2.2248 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0900 2.4223 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7385 -1.7061 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1904 -1.8800 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2762 3.2629 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8097 2.9870 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 0.5041 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 0.4433 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 0.1144 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 0.2110 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 1.3485 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 3.4852 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 3.3690 1.3325 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 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 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 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 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC02361277 $$$$ ZINC02366943 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 1.3723 3.6799 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 2.1745 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 1.5345 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 0.1550 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -0.5902 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 0.0553 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 1.4363 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 -0.8712 -2.7567 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 -1.9884 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -2.6815 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -2.0926 -1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -4.1882 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -4.8196 -1.3816 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -6.5524 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -7.1279 -0.7847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -8.4060 -0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -8.7253 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -7.5478 -1.6679 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 -7.4045 -2.2272 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -10.0921 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 -11.1762 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -12.4485 -1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -12.6525 -2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1797 -11.5829 -2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 -10.3048 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -14.0458 -2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 -14.4105 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -15.0376 -2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -14.1040 -3.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 -0.5410 2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 4.0645 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 3.9954 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 4.0685 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 2.1141 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 1.9391 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 -2.4586 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -4.5544 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -4.5314 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 -7.4747 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -8.0779 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -11.0189 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 -13.2877 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 -11.7488 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 -9.4708 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -14.3691 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 -15.4183 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6762 -13.7039 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -14.7778 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 -16.0454 -2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 -14.9962 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 -13.3974 -3.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8488 -15.1118 -3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -13.8442 -4.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 -0.7301 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -1.4873 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 0.0911 2.9536 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 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 39 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 26 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 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 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 29 51 1 0 0 0 0 29 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 > ZINC02366943 $$$$ ZINC02368974 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 2.0959 1.4454 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 2.0034 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 1.3006 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 1.8086 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 3.0277 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 3.7353 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 3.2242 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 3.9378 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 5.2743 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 5.8713 -0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 6.0270 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 7.7902 -0.5500 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 8.4098 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 7.7036 -0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 8.4710 -0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 9.7151 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 9.7141 -0.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 10.7927 -0.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5436 10.8948 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9067 10.7284 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7257 11.8337 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2006 13.1045 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8513 13.2761 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0203 12.1795 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1024 14.3070 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0677 15.0909 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5341 13.8470 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6208 15.2040 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 3.6649 -1.9194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 0.8285 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 2.2654 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.8386 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 0.3509 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 1.2550 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 4.6844 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 3.4707 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 5.8831 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 5.6534 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 11.2557 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 11.4354 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3187 9.7368 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7798 11.7066 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4477 14.2708 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9673 12.3148 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4108 14.4519 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7199 15.9607 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0477 15.4186 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 13.2886 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1864 14.7168 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8772 13.2080 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6008 15.5318 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2731 16.0738 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6455 14.6456 -3.1175 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 29 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 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 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 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 25 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC02368974 $$$$ ZINC02371278 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -5.0797 0.5134 9.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 1.7690 9.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 1.3680 7.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 2.6236 7.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 2.2287 5.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 2.1215 4.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 1.7598 3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 1.5035 3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 1.6064 4.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 1.9746 5.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 1.1368 2.4773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 1.6365 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 2.4746 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 1.1540 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 2.0068 -1.4147 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 1.2726 -2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.3679 -2.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 0.0488 -3.6693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.7369 -4.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 1.5419 -4.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 2.4266 -4.6402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 0.6615 -6.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 1.8309 -6.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.7536 -8.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 0.5204 -8.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 -0.6428 -8.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -0.5803 -6.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 -2.0411 -5.7860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 -0.1314 10.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 0.7991 10.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7352 -0.0219 9.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 2.3044 9.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 2.4138 8.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 0.8327 7.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 0.7232 8.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 3.1590 7.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 3.2684 6.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 2.3213 4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 1.6766 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 1.4035 4.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 2.0595 6.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 0.5230 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 0.0799 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 1.3655 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 3.3548 -4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 2.1213 -5.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 2.7942 -6.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 2.6579 -8.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 0.4660 -9.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -1.6020 -8.5401 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 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 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 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 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 18 19 2 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 21 45 1 0 0 0 0 21 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 1 0 0 0 0 M END > ZINC02371278 $$$$ ZINC02374311 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -3.8274 -3.4809 10.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -2.0431 9.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -2.0127 8.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -0.5749 7.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -0.5450 6.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -0.3614 5.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 -0.3335 4.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -0.4900 4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -0.6799 5.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -0.7006 6.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -0.4622 2.8326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 0.3217 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 1.0736 2.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 0.2639 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 1.4245 -0.6005 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 1.1567 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 0.3250 -2.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 0.3779 -3.5381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2533 -4.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 1.7790 -3.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 2.7262 -3.5619 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 1.6075 -5.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 2.7830 -6.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 3.1085 -7.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 2.2730 -8.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.1054 -7.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 0.7710 -6.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 0.0635 -8.9049 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 -3.8561 9.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -4.1083 10.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -3.5025 11.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -1.6679 10.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 -1.4156 9.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -2.3879 7.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 -2.6401 8.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -0.1997 8.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.0525 7.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2394 5.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 -0.1898 3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -0.8063 5.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -0.8435 7.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -1.0070 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.7466 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 0.5336 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 3.6553 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 2.5789 -4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 3.4362 -5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 4.0180 -7.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 2.5327 -9.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -0.1377 -6.1182 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 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 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 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 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 18 19 2 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 21 45 1 0 0 0 0 21 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC02374311 $$$$ ZINC02397732 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 1.0027 3.4268 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 1.9893 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 1.3174 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -0.0027 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 -0.6531 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 0.0141 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3390 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 2.0159 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 1.3493 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 0.1473 -0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 2.0974 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 0.9333 -0.5360 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4276 2.0448 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3709 3.3447 -0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5528 3.8478 -0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4373 2.8994 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7437 1.7155 -0.6572 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2632 0.4703 -0.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9022 3.0709 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4457 4.3360 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8134 4.4883 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6463 3.3924 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1143 2.1366 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7481 1.9695 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1397 3.5673 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7956 3.1227 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4642 5.0400 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6753 2.7169 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -0.8445 -0.4846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 4.0817 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 3.6100 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 3.6285 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 1.8228 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -1.6834 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -0.4941 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 2.9646 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 2.5995 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 2.8376 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5640 0.0506 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0195 0.5034 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7968 5.1929 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2350 5.4658 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7699 1.2852 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3341 0.9888 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4140 3.7286 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8758 3.2493 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5645 2.0736 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9968 5.3567 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5443 5.1665 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0826 5.6458 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4441 1.6677 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7554 2.8434 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2080 3.0336 -3.0313 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 29 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 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 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 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 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 25 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC02397732 $$$$ ZINC02397942 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 -3.0812 2.5422 7.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 2.1518 6.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 2.9986 5.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 2.6466 3.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 1.4349 3.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 0.5867 4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 0.9477 6.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 0.0278 7.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 1.0722 2.7255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 1.4135 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 2.0978 1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 0.9450 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 1.5628 -1.2072 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 0.8856 -2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 0.1522 -2.2628 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -0.1771 -3.3915 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 0.3335 -4.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 1.0298 -3.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 1.7208 -4.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 0.1882 -5.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 -0.8310 -6.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.9643 -7.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -0.0837 -8.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 0.9323 -8.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 1.0732 -6.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -0.2315 -10.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 1.0440 -10.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -1.4216 -10.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -0.4668 -10.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 3.0965 8.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 3.1679 7.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 1.6446 7.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 3.9386 5.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 3.3106 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -0.3540 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.2659 7.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 0.1577 7.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -1.0056 6.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 0.5751 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -0.1447 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 1.3237 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 2.6961 -4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 1.3118 -5.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -1.5164 -5.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -1.7553 -7.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 1.6164 -8.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 1.8667 -6.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 1.2117 -9.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.9371 -11.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 1.8919 -10.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -2.3303 -9.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -1.5285 -11.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -1.2540 -9.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 0.3811 -10.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -0.5737 -11.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -1.3755 -10.3753 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 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 11 2 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 42 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 24 2 0 0 0 0 23 26 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 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 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 28 51 1 0 0 0 0 28 52 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 M END > ZINC02397942 $$$$ ZINC02400056 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 5.0911 6.0127 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 6.7176 -7.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 6.9398 -7.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 6.4530 -6.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 5.7361 -5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 5.5259 -5.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 5.2724 -4.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 5.4774 -5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 6.1939 -6.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 6.6594 -7.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 6.4073 -6.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 7.2448 -7.9708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 7.2714 -8.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 8.4296 -7.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 6.2853 -9.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 5.3520 -9.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 4.5995 -10.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 4.7793 -11.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 5.7125 -10.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 6.4696 -9.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 5.9393 -11.5956 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 4.9931 -4.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 4.2510 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 3.8330 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.0696 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 3.7251 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 3.1057 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5847 1.2635 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 -0.7612 1.5969 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 5.8493 -5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 7.0936 -7.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 7.4888 -8.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 4.9809 -4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 6.0660 -6.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 5.2112 -9.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 3.8712 -11.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 4.1915 -12.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 7.2015 -9.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.1458 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 4.8849 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 3.3629 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 3.1992 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 4.7212 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 4.7835 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 3.3559 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 3.4946 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 1.3229 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 1.1298 2.1489 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 1.0088 1.4661 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.4108 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.0711 -1.3142 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 31 1 0 0 0 0 2 3 2 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 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 34 1 0 0 0 0 7 8 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 9 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 2 0 0 0 0 12 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 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 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 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 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 > ZINC02400056 $$$$ ZINC02400800 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -5.4488 -4.4480 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 -2.9525 -2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6951 -2.1443 -3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 -0.7727 -3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 -0.2086 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -1.0170 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -2.3890 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -0.2985 0.3965 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -1.3761 1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 0.7179 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 0.4648 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -0.2740 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 0.3655 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -0.3237 -1.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -1.6414 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -2.3988 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -3.7345 -2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -4.3631 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -3.6591 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -2.2805 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -1.5659 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 1.7273 -0.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 2.3468 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 1.6565 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 2.2661 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 3.5716 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 4.2647 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 3.6539 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 5.8985 -2.0212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 4.1732 -1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 3.4012 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 1.2873 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -4.7372 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 -4.7534 -3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -4.9351 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -2.5846 -4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8658 -0.1413 -4.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -3.0204 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 1.4286 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -1.9239 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 -4.3137 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -5.4234 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -4.1594 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 2.2509 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 0.6415 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 1.7277 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 4.1930 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 3.9979 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 3.1072 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 2.5096 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 1.5864 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 1.7724 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 1.5852 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 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 38 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 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 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 22 23 1 0 0 0 0 22 44 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 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 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 29 1 0 0 0 0 28 47 1 0 0 0 0 30 31 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC02400800 $$$$ ZINC02411168 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 3.7145 2.2179 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 1.4511 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 0.0686 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -0.6347 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 0.0441 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 1.4261 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 2.1297 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 3.6366 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -0.8525 -0.0062 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -2.1268 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 0.0172 0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.1144 -1.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -1.9154 -2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -2.1364 -3.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 -2.8946 -4.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -3.4608 -4.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -4.2727 -4.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -4.8363 -4.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -4.6190 -3.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -3.8370 -2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -3.2399 -2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -2.4614 -1.9232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -1.5503 -4.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0126 -1.6618 -5.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -1.8750 -6.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -1.9891 -7.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -1.8817 -8.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 -1.6643 -7.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -1.5542 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -1.3168 -4.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -2.2614 -9.0353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 2.3942 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 3.1732 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 1.6411 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -0.4617 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 -1.7147 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 1.9564 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 4.0081 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 4.0050 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 3.9866 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 -0.7075 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -4.4494 -5.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -5.4599 -5.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 -5.0770 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -3.6767 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -1.0631 -3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -1.9547 -6.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -1.9674 -9.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 -1.5803 -7.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -0.2447 -4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 -1.7683 -5.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 -1.7656 -4.0344 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 8 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 22 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 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 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 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 29 30 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 > ZINC02411168 $$$$ ZINC02416305 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 -3.1720 1.3141 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 1.8954 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 1.0576 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 1.5908 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 2.9618 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 3.7993 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 3.2659 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 5.5466 0.0133 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 6.0962 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 5.7797 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 6.0648 -1.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 5.9424 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 6.3869 -3.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 6.2759 -4.4019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 5.7389 -3.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 5.6094 -4.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 5.0604 -4.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 4.6239 -2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 4.7343 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 5.2951 -2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 5.4086 -1.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 6.9423 -4.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 7.2751 -5.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 6.5089 -6.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 6.8429 -7.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 7.9334 -8.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 8.6951 -7.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 8.3690 -5.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 9.8821 -7.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 8.3836 -10.0923 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 1.1527 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 2.0055 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.3637 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -0.0134 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 0.9364 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 3.3785 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 3.9203 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 6.4540 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 5.9435 -5.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 4.9620 -4.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 4.1922 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 4.3912 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 7.0997 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 5.6551 -6.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 6.2499 -8.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 8.9637 -5.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 9.5632 -8.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 10.3091 -8.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 10.6324 -7.0135 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 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 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 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 22 23 1 0 0 0 0 22 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 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 29 1 0 0 0 0 28 46 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 M END > ZINC02416305 $$$$ ZINC02418816 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 3.3174 -1.6873 4.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -1.2667 3.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -1.0511 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 -0.6700 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -0.4947 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -0.7108 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.0970 3.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -1.3326 5.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -0.0029 0.0405 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 -0.4425 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 -0.3943 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.6525 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 2.3754 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.7906 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 4.4889 -0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 3.8556 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 4.5780 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 3.9118 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 2.5201 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.7879 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 2.4409 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 1.7415 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 4.4457 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 5.8381 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 6.5103 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 7.8867 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 8.5961 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 7.9299 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 6.5525 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 8.8247 -0.8413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 10.0977 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 -2.7754 4.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 -1.2782 4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -1.3126 5.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.1841 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -0.5055 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -0.5782 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -2.3759 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -1.1029 5.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -0.6893 5.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 2.1165 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 5.6578 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 4.4708 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7586 2.0142 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 0.7088 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 3.9371 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 5.9569 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 8.4095 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 6.0327 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 10.3752 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 10.4858 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 10.5183 -0.3403 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 8 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 22 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 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 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > ZINC02418816 $$$$ ZINC02425339 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 1.3404 -2.7219 7.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -4.1141 7.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -4.8045 5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -4.1071 4.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -2.6919 4.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -2.0134 5.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -2.0165 3.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -2.6741 2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -4.0896 2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -4.7646 3.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -4.7694 1.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -6.4253 1.1893 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 -6.8163 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -6.8312 1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 -6.9693 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -7.1756 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -7.6032 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -7.8245 3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -7.6179 4.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -7.1952 3.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -7.8961 5.7881 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -1.9757 1.2335 N 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 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 1.4235 -2.1966 8.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -4.6539 8.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -5.8844 5.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -0.9338 5.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -4.2751 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -7.0028 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -7.7648 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -8.1590 3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -7.0380 3.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -2.4572 0.3947 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 -1.0205 -0.3814 0.0098 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 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 8 9 2 0 0 0 0 8 22 1 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 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 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 21 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 24 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 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 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC02425339 $$$$ ZINC02425433 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 1.9828 5.8772 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 6.4693 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 5.7114 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 4.3136 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 3.7115 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 4.5242 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 2.3771 -0.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 1.6351 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 2.2368 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 3.5462 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 1.4428 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 2.1440 0.1572 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 3.1252 -0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 1.0827 0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 3.0126 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 4.3883 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 5.0703 2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 4.3752 4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 3.0000 4.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 2.3172 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 0.5887 2.8561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 6.7981 2.9317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 0.2551 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -0.3727 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 -0.5648 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -1.2205 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -2.5808 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -2.3886 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 -1.7329 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 6.4990 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 7.5443 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 6.1840 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 4.0782 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 0.4767 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 4.9308 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 4.9076 5.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 2.4575 5.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -0.2943 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 0.2661 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -1.2037 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 0.4042 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 -0.5817 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -1.3574 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -3.0479 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -3.2196 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -1.7498 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -3.3577 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -1.5961 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -2.3718 0.0510 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 8 9 2 0 0 0 0 8 23 1 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 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 22 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 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 24 25 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 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC02425433 $$$$ ZINC02426680 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 7.0343 2.7373 7.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 3.0787 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 4.2092 8.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 3.5252 6.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 2.3546 5.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 2.7822 3.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 1.8860 2.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 2.3038 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 1.4644 0.5522 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 0.2042 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -0.7093 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.9836 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -2.3960 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.5361 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -0.2150 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 0.6502 2.9678 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 3.6068 1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.0677 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 5.4527 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 3.0997 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 3.9208 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 3.0072 -2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 2.8916 -3.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 3.6947 -3.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 4.6040 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 4.7196 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2317 5.8668 0.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 1.7441 -4.5936 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 2.4192 8.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1411 1.9319 6.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 3.6177 6.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0146 2.1983 7.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 4.4524 8.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 3.8910 9.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 5.0896 8.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 4.3499 5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 3.8527 6.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 1.5299 5.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 2.0271 5.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 3.6922 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -0.4027 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -2.6833 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -3.4115 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -1.8692 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 4.2482 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.3838 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 3.6076 -4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 5.2276 -2.2725 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 32 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 5 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 40 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 17 1 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 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 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 16 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 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 46 1 0 0 0 0 23 24 1 0 0 0 0 23 28 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 1 0 0 0 0 M END > ZINC02426680 $$$$ ZINC02427270 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 -3.0796 -1.9512 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -1.3219 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -0.0944 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 0.4903 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 1.7420 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 2.4076 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 1.8289 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 0.5766 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9484 -0.0130 1.8617 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6224 0.3119 3.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9329 -0.1789 3.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5834 0.1215 4.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0011 0.8977 5.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6741 1.2314 6.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0617 2.0210 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 2.5037 7.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 2.1997 6.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6915 1.3888 5.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 1.0708 3.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 -0.9811 2.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0672 -1.5578 2.5347 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4081 -2.3131 1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0856 -2.1144 3.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1487 -0.1671 2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8090 0.4226 1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6140 1.5157 1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7193 1.9656 3.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6654 0.8260 3.9548 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 3.9715 2.4711 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 2.3157 0.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 1.5722 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 -2.9216 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -1.3240 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -2.0880 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -0.0284 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1206 2.3500 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 -0.6483 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6738 0.8633 6.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5826 2.2755 8.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 3.1280 7.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 2.5813 5.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0580 -1.2045 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7080 0.0439 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1512 2.0038 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2946 2.7955 3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 0.6220 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 2.1421 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 1.3855 -1.0335 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 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 35 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 29 1 0 0 0 0 7 8 1 0 0 0 0 7 36 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 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 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 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 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 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 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 30 31 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > ZINC02427270 $$$$ ZINC02427900 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 2.4734 0.9659 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 1.6995 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 2.8284 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 3.4998 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 3.0477 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 1.9140 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 1.2415 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 0.1380 -1.8444 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 3.7302 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 3.0703 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 1.8683 -0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 3.8260 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2958 2.6697 -0.4954 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6557 3.7891 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5900 5.0886 -0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7692 5.5986 -0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6608 4.6552 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9750 3.4673 -0.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5035 2.2251 -0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1256 4.8352 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6638 6.1036 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0313 6.2638 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8693 5.1724 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3425 3.9133 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9765 3.7384 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3624 5.3559 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0100 4.9132 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6807 6.8308 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9124 4.5102 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 0.2032 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 0.4930 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 1.6710 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 3.1830 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 4.3786 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 1.5573 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 4.6784 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 4.3290 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 4.5659 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8015 1.8082 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2636 2.2621 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0110 6.9570 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4489 7.2440 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0020 3.0655 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5665 2.7551 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6181 5.5157 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0899 5.0459 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7832 3.8625 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2193 7.1462 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7607 6.9635 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2888 7.4333 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6857 3.4595 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9924 4.6429 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4511 4.8256 -2.9142 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 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 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 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 39 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 26 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 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 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 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC02427900 $$$$ ZINC02440158 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 3.3180 -1.6873 4.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.2667 3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -1.0511 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -0.6700 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 -0.4947 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -0.7107 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -1.0970 3.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 -1.3326 5.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -0.0029 0.0406 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -0.4425 0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -0.3943 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 1.6525 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 2.3754 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.7906 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 4.4890 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 3.8556 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 4.5779 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 3.9117 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 2.5200 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.7879 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 2.4409 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 1.7416 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 4.4456 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 5.8402 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 6.5110 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 7.8875 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 8.6000 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 7.9306 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 6.5535 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 8.8232 -0.8435 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 9.9553 0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 10.5786 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -2.7753 4.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 -1.2781 4.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -1.3126 5.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -1.1840 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.5055 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -0.5782 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.3759 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.1029 5.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 -0.6893 5.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 2.1165 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 5.6578 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 4.4707 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 2.0141 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 0.7088 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 3.9370 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 5.9564 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 8.4091 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 6.0324 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 10.3499 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 11.6579 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 10.2034 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 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 38 1 0 0 0 0 7 8 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 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 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 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 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 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 47 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 50 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC02440158 $$$$ ZINC02462857 -OEChem-08230709443D 59 62 0 1 0 0 0 0 0999 V2000 2.1692 2.7264 5.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 1.3724 4.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 0.8403 3.9826 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3727 0.8056 4.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 1.7646 2.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -0.5673 3.4362 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2532 -0.5463 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -1.5164 4.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -1.4558 5.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -1.0346 2.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -2.0163 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -2.4485 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -2.5429 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -3.3688 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -3.6805 0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -3.0469 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -2.2982 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5884 -2.6579 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.8305 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.3108 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 1.0435 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 1.8873 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 1.3864 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 0.0087 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -0.4912 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 0.3517 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 1.7065 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 2.2259 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -3.8596 3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -4.2275 3.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -4.6805 5.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -4.7808 5.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -4.4224 5.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -3.9631 3.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 -5.3588 7.4372 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 3.4306 4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 2.6077 6.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 3.1054 5.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 0.6682 5.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 1.4910 3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 1.7993 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 1.3856 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 2.7675 3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 -2.5348 4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -1.2203 5.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -2.0336 6.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -0.6374 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 -4.2548 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -0.9580 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 1.4304 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 2.9349 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -1.5387 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -0.0350 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 2.3538 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 3.2777 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -4.1536 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.9614 5.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -4.5026 5.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -3.6842 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 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 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 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 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 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 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 51 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > ZINC02462857 $$$$ ZINC02623385 -OEChem-08230709443D 55 58 0 1 0 0 0 0 0999 V2000 -6.1463 -1.4894 -4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 -0.5447 -3.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5382 0.7888 -3.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 1.6555 -2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 1.1887 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 -0.1459 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -1.0115 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 2.1335 -0.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5960 3.0513 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8425 2.1654 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 1.4505 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9920 3.0642 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0554 3.8945 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1384 4.7297 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1553 4.7564 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0972 3.9419 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0238 3.0967 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3324 5.6768 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.5686 0.2821 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 1.7682 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 2.2125 -2.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 2.2284 -2.9824 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 1.8045 -2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 1.4903 -1.0408 N 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 1.1389 1.6803 -2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 0.3110 -3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 0.1389 -4.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -1.1169 -5.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 -2.2023 -4.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -2.0327 -3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 -0.7742 -2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -0.6063 -1.2025 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -1.9270 -5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 -2.2815 -4.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6803 -0.9432 -5.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 1.1534 -4.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 2.6973 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 -0.5114 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8650 -2.0534 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2605 3.8780 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1912 5.3679 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8947 3.9682 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9801 2.4612 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1228 6.6392 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5075 5.8205 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2182 5.2363 0.2215 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 0.9253 1.3792 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 2.4384 -3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 1.8229 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 0.9860 -5.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 -1.2503 -6.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 -3.1830 -4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -2.8805 -2.4437 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 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 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 8 19 1 0 0 0 0 10 11 2 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 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 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 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 18 47 1 0 0 0 0 19 20 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 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 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 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 M END > ZINC02623385 $$$$ ZINC02625071 -OEChem-08230709443D 48 52 0 0 0 0 0 0 0999 V2000 0.5122 5.0418 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 4.7924 3.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 3.7075 4.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 2.8682 3.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 3.1165 2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 4.2042 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 2.2703 1.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 1.9386 0.0734 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 3.1914 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 0.9546 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 1.1751 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 1.9572 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 1.3732 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.0139 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -0.8015 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.1979 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -2.0854 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -2.0927 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.8697 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -3.2230 0.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -3.1238 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1523 -2.0837 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5217 -1.9869 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3516 -2.9298 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 -3.9696 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -4.0671 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9146 -4.8554 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1567 -4.4996 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8610 -3.0466 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.5057 4.5060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 5.8899 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 5.4463 4.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 3.5156 5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 4.3972 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.8772 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 3.0305 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 1.9864 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -0.8007 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -4.0875 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 -1.3495 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 -1.1755 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -4.8791 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 -4.6410 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -5.9057 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2338 -5.1519 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0646 -4.5491 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 -2.8616 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2993 -2.3461 0.6927 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 31 1 0 0 0 0 2 3 2 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 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 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 10 2 0 0 0 0 8 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 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 16 38 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 20 39 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02625071 $$$$ ZINC02628850 -OEChem-08230709443D 48 50 0 1 0 0 0 0 0999 V2000 -4.9990 1.9988 2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 1.4967 1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 2.2561 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 1.8005 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 0.5784 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -0.1887 2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 0.2779 2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -1.3898 2.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 0.1146 1.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 0.9890 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 2.1845 0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 0.4946 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -0.8781 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 -1.3333 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -0.4321 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 0.9303 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 1.3978 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 2.0687 0.2136 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 1.6456 -0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 3.3703 0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 1.8771 1.5326 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6227 1.3282 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8177 2.2391 2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 3.2170 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 3.5684 4.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 2.9559 5.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 1.9853 5.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3440 1.6257 3.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 3.4055 6.8959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 -1.0130 0.1021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6933 1.6511 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 1.6198 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 3.0886 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 3.2074 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 2.3956 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 -0.3127 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -1.3380 3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -0.8355 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.5816 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -2.3946 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 2.4605 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.1410 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 0.7912 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6353 0.6439 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 3.6991 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 4.3251 4.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 1.5084 6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 0.8679 3.8301 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 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 11 2 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 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 30 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 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 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 2 0 0 0 0 23 24 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 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC02628850 $$$$ ZINC02631209 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 5.8489 -2.9705 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 -3.2771 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9423 -2.3969 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 -1.2072 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 -0.8860 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 -1.7693 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 -1.4339 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3791 -2.2049 1.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -0.2733 0.7204 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7230 0.0590 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1555 1.4201 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3170 1.3297 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 2.6908 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0832 3.0950 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9217 3.1854 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4892 1.8243 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -2.7961 -1.0261 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 -4.1987 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -2.1572 -2.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -2.0746 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -2.4299 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -1.4446 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -1.7987 3.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -3.1336 4.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -4.1173 3.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -3.7690 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -3.5750 5.6787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -3.6581 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -4.2062 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 -0.5265 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 0.0450 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 0.3419 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6939 0.0989 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4348 -0.7033 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3984 2.1663 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 0.5835 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3668 1.0418 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9924 3.4370 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8645 2.6264 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3913 4.0647 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8403 2.3488 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1646 3.9316 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8718 3.4733 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3741 1.8887 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2463 1.0781 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.4053 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -0.4027 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -1.0329 4.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -5.1583 3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -4.5372 0.9380 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 17 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 2 0 0 0 0 7 9 1 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 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 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 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 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 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 47 1 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC02631209 $$$$ ZINC02641313 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 0.7299 14.1805 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 12.6917 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 11.8343 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 10.4695 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 9.9582 -1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 10.8226 -2.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 12.1861 -2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 8.5776 -2.1864 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 7.7121 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 6.3940 -1.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 5.7172 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 6.4064 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 8.0851 0.5842 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 4.2117 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 3.6850 0.1868 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 1.9358 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 1.2880 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.0212 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -0.2133 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 0.9976 0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 1.2220 0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -1.5682 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -2.3390 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 -3.7145 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -4.4923 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -3.7215 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -2.3460 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 14.5910 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 14.6442 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 14.3830 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 12.2325 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 9.8005 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 10.4287 -3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 12.8584 -3.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 8.2247 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 6.0418 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 3.8279 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 3.8238 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 1.2840 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 2.0507 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 -1.4448 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -2.4624 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -1.7849 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -3.5911 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -4.2637 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 -5.4723 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -4.6157 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -3.5981 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -4.2756 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -1.7968 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -2.4694 1.3555 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 9 1 0 0 0 0 8 35 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 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 16 20 1 0 0 0 0 16 17 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 22 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 27 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 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 > ZINC02641313 $$$$ ZINC02643930 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -6.3594 8.5043 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 7.8739 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9842 6.5390 1.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 5.3842 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 4.8433 2.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 6.3353 -0.2685 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 7.5893 -0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 5.1455 -0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 6.0206 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 4.7198 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 4.4659 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 5.5259 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 6.8371 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 7.0755 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 5.2624 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 6.2167 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 5.5422 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 4.1912 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 4.0504 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 3.1467 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 2.0339 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 1.8533 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 2.6682 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 2.2074 3.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 0.9373 3.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 0.1207 3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.5681 2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 -0.0357 1.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.7770 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 0.5164 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 0.3680 4.7872 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3496 9.4975 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6278 8.5843 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 7.8801 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 7.7939 2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 8.4980 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2267 5.6882 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 4.6064 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 3.9841 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 4.5393 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 5.6211 3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 3.9015 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 3.4502 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 7.6615 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 8.0882 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 7.2845 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 5.9872 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 3.2135 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 3.6574 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 2.8354 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -0.8670 3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -0.9297 1.9106 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 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 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 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 44 1 0 0 0 0 14 45 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 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 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 48 1 0 0 0 0 21 29 1 0 0 0 0 21 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 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 31 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 M END > ZINC02643930 $$$$ ZINC02646262 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 -5.4202 3.9376 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 5.0425 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 4.8807 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 3.5977 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 2.4922 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 2.6633 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 1.2566 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 1.7471 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 3.1404 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 3.8582 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.1781 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 1.7790 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 2.4216 3.9313 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 5.1437 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 3.1956 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 4.3903 -0.0215 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 3.2888 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 1.9770 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 1.4941 -0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 2.4602 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 3.6381 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3101 4.9018 -0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9853 2.3078 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4086 1.5453 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9307 1.3906 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3762 0.6149 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9530 1.3774 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4309 1.5321 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 4.0699 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 6.0356 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 5.7460 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5332 1.8020 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 0.6584 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 0.6680 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 4.9380 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.2501 -0.0118 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 3.8049 2.6171 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 2.5746 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 5.2347 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1635 4.9404 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4508 3.2934 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9432 0.5597 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0912 2.0979 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3961 2.3762 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2322 0.8473 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4606 0.5046 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9108 -0.3708 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4184 2.3630 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2704 0.8247 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1294 2.0753 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9655 0.5464 1.1633 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 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 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 10 11 1 0 0 0 0 10 36 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 37 1 0 0 0 0 13 38 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 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 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 24 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 24 29 1 0 0 0 0 24 25 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 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 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 M END > ZINC02646262 $$$$ ZINC02660363 -OEChem-08230709443D 51 54 0 1 0 0 0 0 0999 V2000 1.7743 -11.3554 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -10.1672 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 -9.2465 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 -8.0705 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -7.1347 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -7.3713 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -8.5516 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 -9.4837 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -6.4235 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 -5.0828 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -4.4906 0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 -3.1334 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -2.4326 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -3.7016 0.5025 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.7055 0.8946 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.0722 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 1.4148 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 1.9915 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 2.1048 1.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 3.5504 1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3906 3.7909 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 3.9773 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 5.5095 1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 6.0247 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 5.4034 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 4.2648 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 3.7386 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 4.3496 -1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 5.4948 -2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 6.0177 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -11.8783 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -11.0910 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -12.0030 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -7.8868 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -6.2190 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -8.7386 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -10.3994 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 -6.7021 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -0.2765 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 -0.5629 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 1.6442 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 3.5815 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 3.6010 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 5.8922 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 5.8366 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 7.1079 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 5.7730 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 2.8440 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 3.9342 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 5.9788 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 6.9124 -1.8477 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 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 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 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 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 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 2 0 0 0 0 17 19 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 26 1 0 0 0 0 20 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 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 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 30 51 1 0 0 0 0 M END > ZINC02660363 $$$$ ZINC02661101 -OEChem-08230709443D 56 59 0 1 0 0 0 0 0999 V2000 -6.9272 -0.3397 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 0.2827 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -0.4701 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 0.0969 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 1.4253 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 2.1805 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 1.6052 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7832 2.0022 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 1.2009 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -0.1131 0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -0.7103 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 0.0349 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 1.6767 0.1476 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.4576 0.0183 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -2.2684 -0.0622 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8003 -2.6458 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -2.6948 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -2.8309 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -2.1275 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -4.1154 0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 -4.6074 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 -5.9221 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 -6.4052 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8442 -5.5793 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5445 -4.2659 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2643 -3.7816 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1412 -6.0703 1.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1236 -5.2440 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5310 -5.7798 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5961 -7.1553 0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6532 -7.9891 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 -7.4757 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4762 -0.1993 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 0.1356 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8240 -1.4055 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -1.5028 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 -0.4918 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 3.2147 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2001 2.1902 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 2.9617 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -2.2879 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 -2.3173 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -3.7828 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 -4.6995 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -6.5655 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0889 -7.4263 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3130 -3.6234 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 -2.7604 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9218 -5.2848 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0527 -4.2126 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7532 -5.6893 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2585 -5.2059 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8498 -7.9628 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7451 -9.0132 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5187 -8.0733 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0201 -7.5523 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 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 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 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 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 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 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 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 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 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 48 1 0 0 0 0 27 32 1 0 0 0 0 27 28 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 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > ZINC02661101 $$$$ ZINC02691552 -OEChem-08230709443D 54 57 0 1 0 0 0 0 0999 V2000 4.8116 -8.4358 -7.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 -8.8224 -7.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2237 -7.5852 -7.5106 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3071 -7.0303 -8.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5274 -8.2486 -6.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0171 -9.2679 -5.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -9.1038 -5.9740 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2202 -7.6957 -5.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -6.8130 -6.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 -7.3947 -4.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 -6.0583 -3.8068 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -5.7755 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 -6.6554 -1.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9269 -6.2321 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -7.0001 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 -4.7251 -0.3777 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4598 -4.4097 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -4.1647 -1.9506 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -4.2373 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -2.7353 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -2.1160 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -2.0803 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -0.6807 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 0.0309 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 1.4118 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 2.0863 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 1.3794 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -0.0015 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 3.8220 -0.0100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 -10.2296 -5.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 -9.9666 -8.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 -8.0072 -8.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -9.3226 -7.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -7.7023 -7.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 -8.7528 -7.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1627 -7.5050 -6.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3965 -9.0283 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 -10.2794 -6.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 -5.7384 -6.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -8.1090 -3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 -7.6096 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -4.6783 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -4.5351 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.5787 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -0.4949 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 1.9658 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 1.9082 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -0.5527 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 -10.0155 -5.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -11.1729 -5.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 -10.3026 -4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7452 -10.2839 -8.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 -10.8051 -8.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8382 -9.6260 -9.4214 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 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 9 1 0 0 0 0 3 5 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 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 16 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 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 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 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 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 47 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC02691552 $$$$ ZINC02737584 -OEChem-08230709443D 46 49 0 0 0 0 0 0 0999 V2000 -4.9988 0.4582 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 -0.8462 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -1.7865 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 -3.1503 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7831 -4.0239 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0740 -3.5460 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2932 -2.1870 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2303 -1.3096 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1539 -4.4337 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3504 -4.0393 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4667 -2.9488 -0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5437 -4.9532 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1002 -5.5448 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8738 -4.4479 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -1.3246 -0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -0.4349 -0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -0.8970 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -2.0868 -0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 0.0355 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -0.2377 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 0.8079 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 0.7269 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 1.8430 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 3.1001 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 3.2243 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 2.0995 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 1.8059 -0.0924 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -1.8724 -0.7426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0023 0.8285 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 1.1441 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -3.5217 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -5.0803 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2972 -1.8184 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4011 -0.2538 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0421 -5.3335 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5794 -5.5762 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6031 -5.2729 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5020 -6.5572 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7846 -4.7387 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8859 -3.4542 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -2.2732 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 0.5137 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -0.2339 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 1.7518 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 3.9733 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 4.1954 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 15 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 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 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 13 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 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 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 27 1 0 0 0 0 M END > ZINC02737584 $$$$ ZINC02737728 -OEChem-08230709443D 52 54 0 0 0 0 0 0 0999 V2000 -0.8509 -4.9708 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 -4.2485 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -2.7698 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -2.1305 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -0.7539 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -0.0024 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -0.6368 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -2.0131 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3937 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 2.1218 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 1.5700 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 3.6215 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 4.1998 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 5.7223 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 6.3009 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 5.7226 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 4.2000 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -4.8864 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 -6.2857 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -6.9019 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -6.2437 -0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 -8.3785 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -9.1372 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -10.5146 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 -11.1449 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -10.3989 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -9.0196 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 -11.2704 -0.4131 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -6.0494 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -4.4769 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -2.7139 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 -0.2585 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -0.0505 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -2.5054 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 1.8386 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 3.8821 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 3.9391 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 3.7876 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 5.9830 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 6.1343 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 7.3856 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 6.0403 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 5.9832 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 6.1348 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 3.7880 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 3.9394 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -4.3612 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -6.8109 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -8.6467 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -11.1023 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -12.2235 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -8.4383 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 18 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 1 0 0 0 0 9 35 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 12 36 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 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 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 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 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 28 1 0 0 0 0 27 52 1 0 0 0 0 M END > ZINC02737728 $$$$ ZINC02738888 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -0.8501 -4.9709 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -4.2484 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -2.7698 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -2.1307 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -0.7540 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -0.0024 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -0.6366 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -2.0129 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3937 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.1220 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 1.5703 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 3.6217 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 4.1998 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 5.7224 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 6.3011 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 5.7230 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 4.2004 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -4.8862 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -6.2855 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -7.0874 -1.2982 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 -8.4600 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 -6.6346 -2.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -6.5355 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -5.4450 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 -5.0087 -2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 -5.6698 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -6.7642 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -7.1965 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 -5.0774 -1.4970 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -6.0495 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 -4.4772 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 -2.7142 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -0.2588 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 -0.0502 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -2.5050 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 1.8384 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 3.8822 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 3.9393 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 3.7875 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 5.9829 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 6.1343 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 7.3859 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 6.0406 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 5.9835 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 6.1353 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 3.7885 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 3.9399 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -4.3609 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -6.7845 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -4.9313 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -4.1540 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -7.2805 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -8.0507 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 18 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 36 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 12 37 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 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 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 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 > ZINC02738888 $$$$ ZINC02746564 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 4.7711 1.5351 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 2.1801 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 1.4157 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 2.0884 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 1.3744 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 -0.0077 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -0.6865 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 0.0227 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -2.0858 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -2.7677 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 -2.1711 -1.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -4.2714 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -4.8565 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -6.3831 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -6.9037 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -6.3187 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -4.7920 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 3.5752 -0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 4.2981 -0.5406 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 5.4384 -1.7375 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 6.0882 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 4.7918 -2.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 6.6470 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 6.5006 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 7.4454 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 8.5436 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 8.6925 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 7.7442 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 9.7341 -0.5657 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6853 2.0924 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 0.4553 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 3.1682 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 1.8971 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 -0.5616 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -0.5030 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -2.5649 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -4.5713 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -4.5566 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -4.4856 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 -6.6830 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 -6.7999 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -7.9914 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -6.6039 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -6.6186 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 -6.6896 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 -4.3752 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 -4.4921 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 4.0444 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 4.1308 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 5.6455 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 7.3286 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 9.5495 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 7.8601 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 18 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 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 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 12 37 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 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 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 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 > ZINC02746564 $$$$ ZINC02753763 -OEChem-08230709443D 49 51 0 1 0 0 0 0 0999 V2000 -1.0742 -5.0583 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 -4.6324 0.0210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9291 -5.0575 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -5.1474 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 -4.5011 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 -3.0042 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -2.4223 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -3.1352 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -2.4678 -0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.0673 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 -0.4214 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.0540 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 1.0540 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 1.7827 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 3.1586 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.8240 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 3.1014 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 1.7253 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 5.2170 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 5.8781 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 5.2600 -1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 7.3541 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 8.0671 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 9.4449 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 10.1214 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 9.4224 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 8.0426 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 7.0880 -2.1561 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 -4.6301 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -6.1456 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 -4.7025 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -6.2311 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 -4.8797 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -4.6473 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -4.9520 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 -2.5007 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 -2.8565 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.3493 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 -2.9714 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 -0.5626 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 1.2670 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 3.7223 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 3.6208 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 1.1650 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 5.7108 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 7.5408 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 9.9974 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 11.2003 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 9.9564 -1.9054 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 8 1 0 0 0 0 2 4 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 36 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 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 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 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC02753763 $$$$ ZINC02753764 -OEChem-08230709443D 49 51 0 1 0 0 0 0 0999 V2000 1.4539 1.5631 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 1.0431 0.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0247 -0.0469 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 1.5492 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 1.2408 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 2.1058 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 1.9904 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 1.5291 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 1.4847 2.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 2.0282 3.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 2.0766 4.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.6486 4.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 2.6491 5.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 3.1467 5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 3.6743 7.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 3.7235 8.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 3.2346 8.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 2.7000 7.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 4.2632 9.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 4.9579 10.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 5.0439 10.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 5.6149 11.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 5.5230 11.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 6.1345 12.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 6.8473 13.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 6.9474 13.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 6.3356 12.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 6.4739 12.0951 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 2.6530 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 1.1995 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 1.2071 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 2.6253 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 1.0435 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 1.4729 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 0.1870 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 3.1462 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 1.7714 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 2.3080 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 1.0775 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 2.3696 3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 3.1128 5.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 4.0546 7.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 3.2743 9.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 2.3201 7.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 4.1389 9.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 4.9710 10.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 6.0605 12.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 7.3279 14.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 7.5055 14.1529 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 8 1 0 0 0 0 2 4 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 36 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 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 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 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC02753764 $$$$ ZINC02761452 -OEChem-08230709443D 49 50 0 0 0 0 0 0 0999 V2000 -5.5656 10.5353 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7726 9.4368 2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 9.0497 4.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 9.9504 3.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 8.2301 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1822 8.2470 0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 7.1321 2.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 6.0484 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 5.7189 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 4.6501 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 3.9063 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 4.2259 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 5.3038 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 3.4256 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 3.7363 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 2.3467 -0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 1.5898 -0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -0.0473 0.1614 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -0.5567 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -0.2470 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -0.7055 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 -1.3098 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 -1.8219 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 -1.7385 -3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -1.1394 -3.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -0.6225 -2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 0.1307 -2.8603 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 -2.5751 -1.2646 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5658 10.1693 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 11.4080 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 10.8110 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 8.2671 4.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 9.9225 4.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4872 8.6838 3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 10.2262 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 10.8232 3.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 9.1679 3.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 7.0930 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 6.2999 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 4.3985 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 3.0745 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 5.5581 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 4.5713 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 3.1528 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 2.1208 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 2.0242 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -1.3786 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -2.1419 -3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -1.0749 -4.4342 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 2 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 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 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 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 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 47 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 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 26 27 1 0 0 0 0 M END > ZINC02761452 $$$$ ZINC02809395 -OEChem-08230709443D 57 60 0 0 0 0 0 0 0999 V2000 0.0432 -0.6860 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -2.0655 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 -2.7690 -2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -2.0706 -3.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -0.6911 -3.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 0.0001 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 1.5070 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 1.9830 -1.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 2.8312 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 3.0211 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 2.2563 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 1.6340 -1.7562 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3688 2.1667 -0.8641 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.9615 1.4640 -1.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9914 2.7957 -0.0272 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6499 4.0294 1.2412 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -4.2471 -2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -4.8571 -3.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -4.9185 -1.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -6.3144 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 -6.9661 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -8.3444 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 -9.0762 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -8.4307 -2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -7.0523 -2.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -10.5804 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -10.8618 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -11.3257 -2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -12.8259 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -13.0917 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -12.5765 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -0.1405 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -2.6000 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -2.6089 -4.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -0.1495 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 1.8768 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 1.8731 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 3.2791 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -4.4336 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -6.3953 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 -8.8515 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -9.0051 -3.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -6.5488 -3.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -10.8858 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -10.9499 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -11.3970 -2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 -9.7911 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -10.7809 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 -11.1354 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 -13.1520 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -13.3741 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -12.5746 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -14.1630 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -12.7513 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -13.1037 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -11.1232 -0.9098 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6370 -10.6595 -0.1378 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 17 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 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 39 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 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 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 42 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 56 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 27 56 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 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 56 57 1 0 0 0 0 M CHG 3 13 1 15 -1 56 1 M END > ZINC02809395 $$$$ ZINC02838173 -OEChem-08230709443D 47 50 0 0 0 0 0 0 0999 V2000 0.2300 -2.7042 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -2.0414 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6817 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 0.0248 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 1.4057 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 2.0869 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 1.3790 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -0.0018 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 3.4874 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 4.1928 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 5.5200 0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 6.1954 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 5.5577 0.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 4.2313 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 3.5483 0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 3.5664 0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 7.6972 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 8.4367 -1.2244 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 10.1453 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 11.1946 -1.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 12.4596 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 13.6660 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 14.8812 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 14.9660 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 13.8034 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 12.5872 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 10.8926 0.8259 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 16.0240 -1.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 17.2590 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -2.4123 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.7832 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -2.4228 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -0.5052 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 1.9556 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 1.9082 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -0.5526 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 3.9619 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 2.5998 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 4.0657 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 8.0028 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 8.0325 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 13.6324 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 15.9293 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 13.8523 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 17.2998 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 17.3295 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 18.0897 -1.9364 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 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 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 15 2 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 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 19 27 1 0 0 0 0 19 20 2 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 28 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 27 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC02838173 $$$$ ZINC02874401 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 6.9276 4.5532 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 3.6201 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 2.9212 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 2.0686 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 1.9057 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 2.6054 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 3.4606 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 2.4322 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 1.0397 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -0.3302 -0.9486 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9320 -0.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -1.0181 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 0.1827 -2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -0.0884 -3.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 0.3186 -4.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 0.9984 -5.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 1.2637 -4.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 0.8523 -3.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 1.1832 -1.8825 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 0.0308 -5.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -0.5616 -5.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 0.4250 -7.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 0.2447 -8.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9617 -0.8602 -7.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -1.0388 -8.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -0.1126 -9.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 0.9944 -9.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 1.1793 -9.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 2.5900 -9.1832 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 3.4870 -10.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 4.0046 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9951 4.9663 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 5.3638 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 3.0449 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 1.5257 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 4.0050 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 1.6171 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 3.3542 2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 2.2000 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 1.2408 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 -0.6142 -3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 1.3161 -6.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 1.7894 -4.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 0.8336 -7.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 -1.5833 -7.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6428 -1.9021 -8.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 -0.2548 -10.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 1.7158 -10.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 2.8498 -11.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 4.3879 -10.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 3.7624 -10.4135 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 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 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 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 44 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 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC02874401 $$$$ ZINC02874574 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 3.4288 -1.4845 -4.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 -1.0939 -3.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -0.1669 -3.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 0.1889 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -0.3772 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -1.3079 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -1.6636 -2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -2.6733 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -0.0156 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 1.5811 0.1064 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 2.2731 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 1.6223 1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 2.1597 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 3.1420 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 3.5952 -3.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 3.0585 -3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 2.0809 -2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 1.6321 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 0.5634 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 4.6427 -4.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 5.1082 -3.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 5.0817 -5.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 6.1514 -5.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 7.0670 -5.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 8.1220 -6.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 8.2677 -7.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 7.3574 -7.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 6.2967 -7.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 5.3016 -7.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 9.5952 -8.3749 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 -2.3358 -4.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -0.6442 -5.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 -1.7559 -4.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 0.2759 -4.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 0.9096 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -1.7532 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -3.6741 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 -2.4588 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -2.6173 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -0.6998 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 3.5563 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 3.4076 -4.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 1.6651 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 1.0247 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 -0.1318 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2436 0.0244 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 4.6559 -5.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 6.9536 -4.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 8.8339 -5.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 7.4734 -8.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 5.6352 -7.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 5.2222 -8.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 4.3277 -7.3239 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 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 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 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 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 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 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC02874574 $$$$ ZINC02876739 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 4.8188 -1.4417 3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -1.8204 2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -1.5751 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 -0.9472 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -0.5681 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -0.8164 3.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -0.6979 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -0.0435 -1.0340 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 -0.8569 -0.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 0.1913 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 1.5367 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5524 1.7722 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9127 3.0248 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9514 4.0325 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 3.7852 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3027 2.5416 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 2.2398 -0.8023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 3.2834 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1408 2.4043 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6509 4.4938 1.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 4.7501 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1541 6.1895 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8642 6.5068 2.8238 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8401 8.2310 3.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5295 9.1497 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5092 10.6040 2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8755 10.9689 3.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1861 10.0502 4.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2064 8.5959 3.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -1.6307 4.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5920 -2.3082 3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -1.8714 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -0.0794 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -0.5216 4.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -0.9082 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 0.9891 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2243 5.0034 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 4.5637 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 5.1952 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3046 4.0608 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7001 4.6045 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8815 6.8787 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4860 6.3350 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0736 8.3527 4.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2961 9.0281 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5562 8.8897 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7427 10.7256 3.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2880 11.2585 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8610 12.0050 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6420 10.8473 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4196 10.1719 5.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1594 10.3102 4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4277 7.9415 4.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9729 8.4743 3.2055 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 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 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 18 1 0 0 0 0 14 15 2 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 18 19 2 0 0 0 0 18 20 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 24 29 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 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 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > ZINC02876739 $$$$ ZINC02882715 -OEChem-08230709443D 51 54 0 1 0 0 0 0 0999 V2000 -0.8803 1.8720 -3.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 1.3001 -2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 1.8289 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 1.2570 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 1.8826 1.5206 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 1.0884 2.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 1.2919 4.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 0.6947 4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -0.1399 4.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.3027 3.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 0.2925 2.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -0.8074 5.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -2.1566 5.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -2.7358 6.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -1.9805 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -0.6379 7.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -0.0450 6.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 1.3059 6.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 1.6552 6.9942 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1128 2.7067 6.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 0.8651 6.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 1.4426 8.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 1.7337 9.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 1.5404 10.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 1.0543 11.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 0.7616 10.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 0.9623 8.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 0.2843 10.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.8639 12.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 1.1861 13.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 1.5681 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 2.9600 -3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 1.4952 -4.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 1.6040 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 0.2120 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 1.5250 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 2.9170 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 0.1690 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.5609 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -2.7507 4.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 -3.7846 6.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -2.4424 8.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -0.0538 8.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 1.9983 6.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 2.1127 9.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 1.7686 11.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 0.7395 8.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 0.9727 10.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 2.2404 13.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.9886 14.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 0.5752 13.1277 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 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 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 8 21 1 0 0 0 0 8 9 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 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 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 22 27 2 0 0 0 0 22 23 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 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC02882715 $$$$ ZINC02888930 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 1.1898 -6.2939 -3.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -5.0285 -2.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -4.4784 -2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -3.3221 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -2.7050 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -3.2569 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -4.4169 -2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -2.5913 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -1.5324 -0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -0.4183 -0.7472 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 0.7096 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -1.1147 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 0.1080 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -0.1585 -3.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 0.2542 -4.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 0.9445 -5.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 1.2094 -4.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 0.7925 -2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 1.0850 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -0.0335 -5.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 -0.6348 -5.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 0.3708 -6.9267 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 0.0200 -7.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 -0.2374 -7.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4260 -0.5890 -8.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -0.6738 -9.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 -0.4129 -10.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -0.0661 -9.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.2190 -9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0598 -0.9175 -7.9516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -6.0416 -4.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -6.9017 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 -6.8536 -3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -4.9561 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -2.8956 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -4.8464 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -1.8731 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -3.3455 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 -2.0738 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -1.3707 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -0.6891 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 1.2701 -6.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 1.7436 -4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 1.9988 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 1.2122 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 0.2555 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 0.9051 -7.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7593 -0.1669 -6.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 -0.9440 -10.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -0.4799 -11.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 1.2795 -9.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -0.3693 -10.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -0.0472 -8.8437 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 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 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 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 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 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 28 29 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC02888930 $$$$ ZINC02889114 -OEChem-08230709443D 56 60 0 0 0 0 0 0 0999 V2000 -1.7239 4.0602 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 3.4803 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 1.9828 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 1.3908 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 2.0410 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 1.2498 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -0.4038 0.1795 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -0.0229 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -0.7633 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -0.2340 -1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 1.1594 -2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 1.7626 -2.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 2.9556 -2.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 0.8408 -3.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 -0.4151 -2.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 -1.1468 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 -1.3370 -3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -0.0117 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 1.6542 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 2.8373 1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 0.7296 1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 1.1282 2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 0.2306 2.8272 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3879 0.6441 3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 2.3653 3.2665 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 2.4072 2.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4409 -0.1526 4.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3477 -1.5442 4.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3365 -2.2819 4.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4122 -1.6439 5.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5075 -0.2641 5.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5286 0.4848 4.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 3.4220 -0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 3.6362 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 3.8143 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 5.1434 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 3.9043 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 3.7263 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 0.6050 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 1.3352 -3.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -1.5217 -3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 -1.9885 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 -2.2299 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 -0.8142 -3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 -1.6238 -4.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 0.6455 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6457 0.5109 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 -0.9041 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -0.2127 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 -2.0431 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2678 -3.3594 4.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1811 -2.2256 5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3497 0.2280 5.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 1.5619 4.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 3.9817 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 3.8282 -0.2009 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 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 8 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 19 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 16 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 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 17 1 0 0 0 0 15 18 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 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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 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 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > ZINC02889114 $$$$ ZINC02901174 -OEChem-08230709443D 47 48 0 0 0 0 0 0 0999 V2000 7.9605 0.7706 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 0.1611 -2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 1.0404 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 0.4308 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 1.3101 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 0.7317 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 1.3884 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 2.4168 -1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 0.9052 -0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 1.6413 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 3.0292 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 3.7529 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 3.0968 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 1.7148 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 0.9854 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 4.0236 0.0066 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 5.2659 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 3.1515 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 4.3632 1.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 5.1836 2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 6.5556 2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 7.3644 2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 6.8105 3.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 5.4447 3.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 4.6304 3.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 4.6923 5.1389 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6684 0.8315 -4.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1802 1.7703 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8475 0.1442 -3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 0.1002 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 -0.8387 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 1.1013 -3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 2.0401 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 0.3699 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -0.5689 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 1.3710 -2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 2.3098 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.0453 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 3.5422 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 4.8324 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 1.2052 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -0.0939 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 3.9923 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 6.9892 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 8.4309 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 7.4454 4.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 3.5648 3.3916 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 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 36 1 0 0 0 0 5 37 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 38 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 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 24 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC02901174 $$$$ ZINC02901990 -OEChem-08230709443D 47 48 0 0 0 0 0 0 0999 V2000 8.3737 2.3724 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2274 1.7532 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9201 2.4710 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 1.8517 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 2.5696 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.9819 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 2.5032 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 3.4240 -1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 2.0036 0.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 2.6138 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 3.9751 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 4.5734 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 3.8203 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 2.4654 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 1.8603 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 4.5885 -0.0545 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 5.7558 -0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 3.5652 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 5.1036 1.4601 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8403 6.0213 2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 7.0291 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3987 7.9376 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 7.8391 3.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 6.8343 4.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 5.9248 3.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 4.4017 4.5781 I 0 0 0 0 0 0 0 0 0 0 0 0 8.4633 3.4293 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 1.8610 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 2.2680 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 1.8575 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1378 0.6962 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 2.3666 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0097 3.5279 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 1.9561 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 0.7948 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 2.4652 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 3.6265 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 1.2188 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 4.5647 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 5.6313 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 1.8799 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 0.8020 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4552 4.7681 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 7.1040 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 8.7235 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 8.5485 4.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 6.7600 5.2551 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 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 36 1 0 0 0 0 5 37 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 38 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 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 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 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 1 0 0 0 0 M END > ZINC02901990 $$$$ ZINC02957320 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -7.7890 8.8893 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1683 8.4679 0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 7.7972 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 7.5498 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 6.8724 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 6.4305 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 6.6740 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 7.3574 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 7.5974 3.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 7.1163 4.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 5.6870 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 4.1861 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 3.4634 0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 2.1201 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 1.5153 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3849 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 2.0646 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.3365 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -0.0146 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.7270 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0844 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 -0.7368 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -2.0783 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -2.7633 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -4.1296 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -4.8533 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -4.2141 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -2.8189 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 -2.0799 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -2.6633 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -4.9754 0.0452 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.7185 9.4109 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 9.5601 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0038 8.0183 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 7.8900 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 6.6840 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 6.3319 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6640 7.3738 5.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 6.0333 4.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 7.5749 4.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 5.8810 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 6.0247 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 3.9921 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 3.8485 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 3.9517 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 3.1444 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 1.8615 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -0.5456 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -2.2147 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 -5.9329 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -4.7845 0.0291 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 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 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 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 17 2 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 29 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 23 28 2 0 0 0 0 23 24 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 31 1 0 0 0 0 26 27 2 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 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > ZINC02957320 $$$$ ZINC02959581 -OEChem-08230709443D 55 58 0 1 0 0 0 0 0999 V2000 9.4057 -9.9755 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3449 -8.4509 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8840 -8.0034 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8231 -6.4789 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 -6.0314 0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8685 -6.5486 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -6.3679 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 -5.7488 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 -4.5212 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -4.1108 -0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -2.8076 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -1.9728 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -2.3934 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -3.3559 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -2.9844 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -1.6400 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -0.6632 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -1.0436 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 0.6707 -1.2822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 1.3504 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 1.0337 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 2.6946 -1.6659 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 0.1502 -1.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -1.1975 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -1.8537 -1.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -0.9878 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 0.3038 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 1.4007 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 1.2216 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -0.0495 -1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -1.1514 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9359 -10.4242 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4465 -10.2943 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 -10.2941 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8724 -8.1323 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8147 -8.0022 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -8.3220 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 -8.4521 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 -6.1603 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2930 -6.0302 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 -5.9665 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 -7.4500 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 -4.6793 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 -5.9076 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 -6.2186 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 -4.2714 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -4.0007 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -4.7769 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -4.3987 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -3.7320 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -0.3007 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 2.3928 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 2.0767 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2422 -0.1763 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 -2.1379 -1.6509 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 9 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 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 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 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 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 24 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 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC02959581 $$$$ ZINC02959582 -OEChem-08230709443D 55 58 0 1 0 0 0 0 0999 V2000 10.2674 -6.9246 3.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6470 -7.2701 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2819 -6.5905 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6615 -6.9359 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 -6.2292 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6827 -6.4770 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -6.6881 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -8.1774 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 -4.7159 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -4.0346 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 -2.6886 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 -2.0399 -0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -2.0010 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -2.7500 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -2.1248 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -0.7344 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 0.0293 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 -0.6075 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 1.4153 -0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 1.9489 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 2.0275 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 3.7380 -0.2361 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 1.3561 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -0.0210 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -0.4440 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.6135 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 1.7784 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 3.0243 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 3.1171 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 1.9716 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 0.7261 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2399 -7.4088 3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3908 -5.8444 3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6134 -7.2745 3.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5236 -8.3502 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3010 -6.9202 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4053 -5.5103 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -6.9403 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 -8.0140 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3269 -6.6075 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -6.1185 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -6.5236 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 -8.4764 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -8.7568 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 -8.3602 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 -4.4588 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 -4.4017 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -4.5522 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -3.8283 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -2.7080 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -0.0297 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 3.9199 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 4.0880 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 2.0578 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -0.1610 -0.0682 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 9 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 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 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 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 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 24 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 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC02959582 $$$$ ZINC02965678 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -5.8739 10.2682 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5958 9.6652 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2829 8.4366 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6635 8.4960 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6267 8.3413 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 7.2137 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2799 6.0471 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 4.8439 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 4.7844 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 5.9609 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 7.1598 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 3.4957 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 3.3898 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 4.3672 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 5.5383 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 3.8152 -1.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 4.2282 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 2.5793 -0.6096 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 2.2769 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 1.2651 0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 1.7658 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 1.9613 -1.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 1.0670 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -0.0807 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 0.1719 0.1932 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 1.3083 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 0.3652 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 0.5945 -2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 1.7581 -2.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 2.7003 -2.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.4806 -2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 3.4033 -2.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 9.5534 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 10.4985 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3627 11.1823 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3247 10.3800 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 9.4349 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8361 9.4558 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8317 7.6905 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6539 8.3855 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4540 7.3815 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4584 9.1468 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2976 6.0940 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1469 3.9398 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 5.9197 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 8.0671 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 2.6301 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 6.2160 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 5.8070 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -0.9107 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -0.5444 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -0.1370 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 1.9311 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 3.6064 -3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 4.0731 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 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 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 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 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 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 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 19 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 15 48 1 0 0 0 0 15 49 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 21 1 0 0 0 0 19 20 2 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 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 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 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 32 55 1 0 0 0 0 M END > ZINC02965678 $$$$ ZINC02979534 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -1.8748 15.6246 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 14.2736 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9915 13.8948 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 12.6556 2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 11.7946 2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 12.1752 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 13.4128 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 10.2149 3.5077 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 10.2870 4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 9.8658 3.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 9.1283 2.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 8.8385 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 9.2546 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 8.9693 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 8.2726 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 7.8482 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 8.1350 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 7.6836 2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 6.9552 0.3811 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 5.3073 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 4.8942 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 3.5863 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 3.0121 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 1.6532 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 0.7957 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 1.3232 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 2.6828 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 3.7720 0.2461 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 7.9975 -2.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 10.0189 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 16.3559 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 15.5684 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 15.9267 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 14.5673 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 12.3598 3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 11.5044 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 13.7086 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 8.6926 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 9.2938 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 8.4083 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 7.6051 3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 6.7109 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 3.6515 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.2404 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -0.2725 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 0.6691 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 7.1582 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 11.0887 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 9.7445 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 9.7763 0.7195 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 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 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 39 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 40 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 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 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 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 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 27 28 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC02979534 $$$$ ZINC03004092 -OEChem-08230709443D 55 57 0 1 0 0 0 0 0999 V2000 -2.9817 -12.3373 -3.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -12.7459 -2.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -11.7066 -1.4288 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8013 -11.5843 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -12.1771 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -10.4570 -1.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -9.3355 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 -9.4430 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -8.3095 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -7.0459 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -6.9424 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -8.0832 -1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -7.9576 -3.3425 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -5.8335 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -4.6721 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -3.3392 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 -3.0514 1.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 -2.5007 -0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -3.1815 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 -2.6853 -2.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -4.4844 -1.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 -1.0624 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -0.3186 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -0.9297 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 1.0258 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 1.7246 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 1.1636 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 1.8581 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 3.1091 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 3.6682 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 2.9786 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 3.5888 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 -12.2793 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 -11.3637 -3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -13.0777 -4.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -12.8039 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -13.7195 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 -12.2995 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -11.4367 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -13.1303 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -10.4178 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -8.3946 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -5.9703 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -5.8664 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -5.1719 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -0.8590 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -0.7336 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 1.5090 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 0.1871 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 1.4242 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 3.6504 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 4.6454 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 4.1702 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 2.7971 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 4.2403 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 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 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 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 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 15 16 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 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 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 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > ZINC03004092 $$$$ ZINC03182349 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 5.6614 -7.9354 -4.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 -8.7685 -4.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -8.1439 -3.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -6.7631 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 -6.1221 -2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -6.8789 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -8.2595 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -8.8959 -2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -10.2532 -2.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -10.8953 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -8.9968 -0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -8.2786 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -4.6477 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -3.9900 -3.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 -4.0305 -1.5948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 -2.6311 -1.5557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -1.9975 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 -2.7380 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -2.1630 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -2.9200 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 -2.2859 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 -0.8945 2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -0.1278 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -0.7479 0.7888 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 0.8726 -0.6685 -0.7459 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4760 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 2.1846 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 3.5641 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 4.2448 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 3.5480 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 2.1684 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -0.1262 3.3465 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -7.3103 -5.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 -7.3020 -4.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 -8.5586 -5.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 -6.1803 -3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -6.3857 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -10.5576 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 -10.6428 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -11.9753 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -7.6560 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -8.9845 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -7.6477 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 -4.5552 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -2.1064 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -3.9990 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.8705 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 0.9496 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 1.6544 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 4.1137 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 5.3247 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 4.0851 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.6256 2.1463 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 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 37 1 0 0 0 0 5 6 1 0 0 0 0 5 13 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 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 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 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 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 33 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC03182349 $$$$ ZINC03217357 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -0.9158 -1.8657 -9.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -3.0614 -8.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -3.6429 -8.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -3.0254 -9.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -1.8265 -9.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -1.2407 -10.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 -0.0277 -10.6839 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 1.1855 -10.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 2.3084 -10.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 0.6157 -9.7001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 1.6312 -8.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 1.4226 -7.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 1.7762 -6.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 2.3341 -6.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 2.5440 -7.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 2.1906 -8.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 2.4506 -9.9843 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 1.5554 -4.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 1.0649 -4.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 1.8978 -3.6563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 1.6788 -2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 2.1502 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.8083 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 2.2797 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 3.7934 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 4.1354 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 3.6640 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -5.1498 -7.8207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -1.4149 -9.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -3.5452 -8.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 -3.4811 -9.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 -1.3448 -10.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 0.1037 -11.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.9863 -7.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 2.6052 -5.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 2.9798 -7.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 2.2891 -3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 2.2420 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 0.6169 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 1.6512 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 0.7298 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 2.3073 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 1.7807 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 2.0360 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 4.2924 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 4.1292 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 5.2138 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 3.6364 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 4.1630 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.9076 -2.2673 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 28 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 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 10 2 0 0 0 0 8 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 18 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 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 21 22 1 0 0 0 0 21 38 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 > ZINC03217357 $$$$ ZINC03220462 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 8.0953 13.3845 2.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2337 13.0104 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 12.8250 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6456 14.1263 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4919 11.7256 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 11.6544 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4459 10.4812 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 9.3645 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5028 9.4414 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1749 10.6222 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 8.1041 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 6.9128 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 6.0434 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 6.6281 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 7.9582 0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 8.9395 0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 5.8410 -0.4152 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 4.1306 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 3.2482 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 3.7284 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 1.8044 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 0.9822 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -0.3696 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -0.9146 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -0.1066 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 1.2470 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 -2.7707 -1.7823 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 12.5896 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6319 14.3139 2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 13.5167 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8118 12.5584 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2498 13.7543 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1322 12.0300 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5916 14.2585 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 15.0557 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 13.8598 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 12.5193 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 10.4268 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 8.5796 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2374 10.6841 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 9.1146 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 9.7855 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 3.8226 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 4.0746 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 1.4063 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -1.0057 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 -0.5385 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 1.8757 -0.9163 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 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 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 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 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 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 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 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03220462 $$$$ ZINC03245973 -OEChem-08230709443D 55 57 0 1 0 0 0 0 0999 V2000 2.7598 6.4282 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 6.0419 0.7454 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1353 5.6152 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 7.2864 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 6.9001 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 5.8684 -2.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2201 6.2952 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 4.6239 -1.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9950 3.8889 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 5.0102 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 4.0554 -1.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 2.7273 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 2.0617 -0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 2.0662 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 0.2840 -0.4211 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -0.2206 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 0.5614 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 -0.1349 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 -1.4026 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 -1.4964 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -2.6295 0.1271 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -2.5187 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 -2.3501 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7362 -3.3970 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 -4.6098 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 -4.7814 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -3.7436 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3453 -5.9207 1.2893 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 5.4821 -3.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 6.7266 -4.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 4.4504 -4.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 7.1632 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 5.5416 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 6.8550 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 7.7132 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 8.0214 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 7.7867 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 6.4734 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 4.1236 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 5.4370 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 2.2486 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 2.4789 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -2.8586 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -3.4015 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 -1.4032 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7959 -3.2689 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 -5.7297 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -3.8787 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 5.0554 -3.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 7.1534 -4.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 6.4514 -5.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 7.4616 -3.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 3.5638 -3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 4.1752 -5.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 4.8772 -4.3978 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 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 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 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 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 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 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 18 19 2 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 21 43 1 0 0 0 0 21 44 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 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 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC03245973 $$$$ ZINC03247928 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 3.2532 0.7879 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 1.3283 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 0.5224 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 1.0150 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 2.3201 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 3.1310 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 2.6364 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 3.4546 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 4.7946 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 5.2954 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 5.6708 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 7.4080 -0.3344 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 8.1829 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3127 7.5794 -0.5214 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 8.4509 -0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7475 9.6521 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 9.5244 -0.5524 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 10.5304 -0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 10.9427 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 11.3740 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 12.2669 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6269 12.6722 2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 12.1968 3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5648 11.2784 2.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1572 10.8610 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9503 9.9428 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0956 9.4680 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4966 9.8787 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 10.7663 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 2.9366 -1.1791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 0.3404 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.6004 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 0.0323 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.4951 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.3815 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 4.1479 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 3.0573 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 5.5039 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 5.4253 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 10.7934 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 11.3271 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3889 10.7940 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8787 11.7129 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 12.6631 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0196 13.3780 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0703 12.5235 4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6522 9.6155 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7032 8.7625 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4103 9.4870 2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0775 11.0758 3.9913 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 30 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 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 9 11 1 0 0 0 0 11 12 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 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 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 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 24 2 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > ZINC03247928 $$$$ ZINC03258433 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 8.0274 7.6559 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 6.9357 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3038 6.2024 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7623 7.9583 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8488 5.9414 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 6.3770 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 5.4719 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 4.1143 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 3.6809 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1127 4.5970 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 3.1389 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7606 1.8384 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 1.2978 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 2.2197 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 3.4230 -0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 4.6526 -0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 1.9533 -0.2889 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 0.1534 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -0.3151 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 0.4888 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -1.6274 -0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -2.0527 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 -1.3725 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 -1.7980 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 -2.8933 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8468 -3.5699 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 -3.1529 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -4.0023 1.6428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1834 6.9274 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8464 8.3751 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 8.1783 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2710 5.6893 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1229 6.9216 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4599 5.4739 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 8.4808 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 8.6775 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7294 7.4453 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 7.4278 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 5.8131 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 2.6313 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 4.2634 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 5.1138 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 5.2235 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -0.3108 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 -0.1275 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -2.2773 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8515 -0.5141 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1924 -1.2718 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8312 -3.2207 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -4.4247 1.3415 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 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 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 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 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 1 0 0 0 0 M END > ZINC03258433 $$$$ ZINC03262946 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 1.0966 3.6715 9.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 4.7100 8.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 6.1009 9.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 4.3871 8.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 4.2487 9.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 3.9520 9.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 3.7924 7.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 3.9242 6.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 4.2280 6.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 4.3675 5.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 3.6072 4.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 2.8627 4.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 3.6787 3.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 4.5333 3.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 4.5960 2.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 3.8172 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.9638 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 2.8924 2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 1.9727 0.0864 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 1.1714 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 2.8468 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 0.9367 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -0.0712 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 0.1359 2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.8592 3.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -2.0654 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -2.2808 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -1.2871 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -1.4979 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -2.7684 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 3.9064 0.3352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 3.9051 9.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 2.6806 9.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 3.6890 10.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 4.6926 7.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 6.8408 8.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 6.3345 9.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 6.1184 10.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 4.3720 10.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 3.8443 9.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 3.5603 7.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 3.7954 5.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 5.0114 5.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 5.1437 4.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 5.2565 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 2.2294 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 1.0309 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 1.0757 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -0.6956 4.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -2.8416 3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -3.2243 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -3.5578 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -2.9117 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -2.8047 -1.9695 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 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 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 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 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 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > ZINC03262946 $$$$ ZINC03263147 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 3.4564 -3.1643 -4.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -3.4719 -3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -2.5560 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -1.3244 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -1.0132 -3.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -1.9307 -4.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -1.5977 -5.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -2.3965 -6.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -0.4080 -5.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 -0.0772 -6.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1865 -0.6869 -5.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1195 -0.8024 -6.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0567 0.4137 -6.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3387 1.7515 -6.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 1.8067 -7.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 1.3696 -6.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -2.8697 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -3.9543 -0.3293 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -5.1060 -0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -4.0119 0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -3.2604 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -2.3749 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -1.8308 2.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -2.1720 2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -3.0573 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -3.6013 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -1.4278 3.3930 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -3.8754 -5.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -4.4246 -3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -0.6141 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -0.0596 -3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 0.2292 -4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -0.5129 -7.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6287 -0.0408 -4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 -1.6762 -5.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 -0.8903 -7.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7234 -1.7023 -6.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4753 0.4306 -7.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8718 0.3062 -6.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9469 2.5625 -7.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 1.8887 -5.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 1.1317 -8.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 2.8241 -7.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 1.7454 -6.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 1.8045 -5.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -2.4533 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -2.1086 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -1.1358 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 -3.3240 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 -4.2932 -0.2990 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 17 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 16 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 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 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 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 42 1 0 0 0 0 15 43 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 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 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 47 1 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03263147 $$$$ ZINC03265925 -OEChem-08230709443D 55 58 0 1 0 0 0 0 0999 V2000 10.9697 4.9438 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1258 4.3757 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0544 4.7297 -2.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6842 5.5658 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5977 4.8511 -2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8455 3.5842 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4554 2.6670 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9098 2.9207 -1.1262 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3711 2.1503 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6731 3.3163 -2.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7529 1.4636 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5081 1.2746 -1.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8373 0.1253 -0.9119 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -0.0706 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 0.7501 -1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 -1.2830 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 -2.2274 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 -3.3569 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 -3.5550 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 -2.6235 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -1.4922 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.8858 -1.1323 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -4.2794 -0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -2.1900 -2.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -2.1306 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -0.7424 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 0.0851 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 1.4567 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 2.0068 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 1.1848 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -0.1875 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 3.7313 0.6352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.4962 4.6296 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0460 4.5855 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0173 6.0327 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0222 4.6179 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1472 5.7382 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5707 4.9373 -3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8150 3.4506 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7578 3.2871 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3146 2.8126 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2700 0.7347 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3016 -0.5294 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5385 -2.0737 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -4.0882 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -4.4410 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -0.7681 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -2.6518 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -0.3437 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 2.1007 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 1.6167 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -0.8286 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2600 4.0909 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7144 5.6973 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4907 4.2814 0.9934 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 3 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 6 39 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 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 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 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > ZINC03265925 $$$$ ZINC03266833 -OEChem-08230709443D 51 53 0 1 0 0 0 0 0999 V2000 6.3804 5.0705 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 6.0114 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 7.2995 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5486 8.1617 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6473 7.7394 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6915 6.4545 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6305 5.5856 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6718 4.2850 1.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 3.9623 2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2239 4.7418 3.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 4.2099 4.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 2.9238 4.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7553 2.3807 3.3205 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 1.9902 5.9719 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 3.2133 6.9192 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7008 4.0373 7.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 3.7472 6.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 2.5644 8.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 1.3576 8.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 3.3255 9.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 2.7462 10.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 3.1089 11.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 2.5408 12.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 1.6090 12.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 1.2362 11.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 1.8158 10.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 0.2424 10.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -0.0790 9.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -0.3757 12.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8889 5.9954 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 5.0918 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8455 5.3809 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 4.0585 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 7.6325 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5165 9.1672 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 8.4152 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 3.6072 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 2.9233 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 4.4822 6.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 4.2166 5.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 4.2748 9.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 3.8377 11.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 2.8278 13.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 1.1679 13.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 1.5365 9.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -0.0006 12.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -0.1514 11.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 -1.4559 12.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6255 5.5600 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3298 6.8467 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5775 5.2474 2.6048 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 36 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 9 1 0 0 0 0 8 37 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 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 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 17 38 1 0 0 0 0 17 39 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 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 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 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC03266833 $$$$ ZINC03266835 -OEChem-08230709443D 51 53 0 1 0 0 0 0 0999 V2000 3.1861 -1.5619 -3.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -1.8748 -5.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -2.8794 -5.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -3.1710 -7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -2.4540 -7.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 -1.4445 -6.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -1.1492 -5.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -0.1289 -4.7745 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 1.0979 -4.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 1.5331 -5.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 2.7974 -5.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 3.5687 -4.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 2.5082 -3.6562 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 5.2088 -3.6903 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 5.6293 -4.6742 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1955 4.8745 -4.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 5.6756 -6.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 6.9765 -4.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 7.7820 -3.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 7.2864 -4.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 8.4871 -3.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 9.2247 -4.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 10.4115 -4.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 10.8731 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 10.1395 -2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 8.9371 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 10.6285 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 9.9904 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 11.9221 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 -0.6638 -7.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.9292 -3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -2.4897 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -1.0405 -3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -3.4411 -5.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -3.9602 -7.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 -2.6841 -8.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 -0.2764 -4.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 4.7012 -6.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 5.9283 -6.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 6.4304 -6.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 6.6773 -4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 8.8688 -5.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 10.9793 -4.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 11.8004 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 8.3630 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 11.8523 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 12.1189 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 12.7371 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5283 -1.1529 -6.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5791 -0.6220 -8.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 0.3483 -6.9000 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 36 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 9 1 0 0 0 0 8 37 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 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 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 17 38 1 0 0 0 0 17 39 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 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 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 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC03266835 $$$$ ZINC03278339 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 1.9547 0.7899 -7.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 1.2344 -6.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 0.2132 -6.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 1.3306 -5.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 2.5370 -4.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 2.6250 -3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 1.5065 -2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 0.3013 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 0.2122 -4.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 1.6187 -1.2997 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 2.9978 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 0.6424 -1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 1.1456 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 1.8651 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 3.2523 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 3.9657 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 3.2991 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 1.9078 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.1925 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 1.0581 0.1608 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 1.2026 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 1.8554 2.8076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 1.8826 4.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 2.5441 5.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 2.4650 6.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 1.7385 6.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 1.0788 5.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 1.1525 4.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 0.4925 2.8102 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 4.0030 0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -0.1847 -7.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.7203 -8.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.5174 -7.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 2.2089 -7.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 0.5298 -6.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 0.1436 -7.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -0.7614 -6.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.4107 -5.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 3.5676 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.5716 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -0.7304 -5.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 0.3697 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 3.7746 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 5.0443 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 0.1138 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 3.1183 5.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 2.9796 7.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 1.6888 7.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 0.5093 5.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 4.2474 -0.5674 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 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 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 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 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 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 28 29 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03278339 $$$$ ZINC03279336 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 6.3860 -13.9902 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7952 -12.6088 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 -11.5243 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 -10.2571 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 -10.0705 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -11.1697 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -12.4308 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 -8.7154 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -8.4221 -0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -7.1469 -0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -6.5476 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -7.5238 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -7.3529 -1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -4.8087 -0.6368 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -4.2118 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -2.7050 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -2.0947 -0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -2.0355 -0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 -0.6392 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 0.0233 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 1.4016 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 2.1219 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 1.4653 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 0.0871 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 3.6258 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 4.0421 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 4.1730 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 4.1890 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 -14.4578 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -14.5921 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3975 -13.9197 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6868 -11.6699 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -9.4114 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -11.0326 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -13.2816 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 -7.4154 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -8.0176 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -4.5903 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 -4.5637 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -2.5217 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -0.5388 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 1.9176 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 2.0307 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 -0.4252 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 3.6408 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 5.1298 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 3.6522 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 3.8765 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 5.2608 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 3.7718 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 3.7992 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 5.2768 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 3.8925 1.0464 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 12 1 0 0 0 0 8 9 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 14 1 0 0 0 0 12 13 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 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 2 0 0 0 0 16 18 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 25 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC03279336 $$$$ ZINC03283051 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -5.0604 0.0998 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 1.4582 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 2.0209 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 3.2668 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6533 3.9565 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 3.3920 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 2.1397 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 4.0844 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 3.3845 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 4.0849 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 3.4327 0.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 2.0965 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 1.3787 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 0.0221 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -0.6667 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -0.0023 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 1.3963 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 2.0732 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -2.1678 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -0.7436 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 5.4662 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 6.2905 0.7739 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 7.6697 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 5.6294 1.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 6.0702 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 6.9648 -1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1534 6.7932 -2.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 5.7267 -2.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 4.8311 -1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 5.0067 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 3.4919 -1.9169 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 5.3172 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4195 0.2145 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7744 -0.4933 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -0.4041 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9120 1.4859 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6785 3.7032 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 1.6999 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 5.0544 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 1.9003 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -0.5493 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -2.4389 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -2.5716 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -2.5787 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -0.8378 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 -0.2110 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -1.7360 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 5.9496 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 7.7981 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 7.4926 -3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 5.5929 -3.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 4.3104 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 5.2069 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 5.8176 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 5.9113 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 21 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 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 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > ZINC03283051 $$$$ ZINC03283177 -OEChem-08230709443D 56 59 0 0 0 0 0 0 0999 V2000 -3.8790 5.3519 -3.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 4.7312 -3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 3.3812 -3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 2.7984 -2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 3.6260 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 5.0128 -2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 5.5449 -2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 7.0347 -3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 3.0786 -1.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 1.7749 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 0.9471 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 1.4712 -2.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -0.4249 -1.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.2380 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -0.7586 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 -1.5599 -2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.8471 -2.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 -3.3284 -2.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -2.5267 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 -3.6374 -2.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8850 -3.0776 -2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 1.2092 -0.7811 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 2.1806 -0.1713 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 3.1240 0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 1.3171 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 3.0922 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 4.4640 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 5.1796 -2.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 4.5225 -3.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 3.1505 -3.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 2.4353 -2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 0.9393 -2.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 0.4920 -3.6510 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 0.6060 -1.3793 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 0.3312 -2.3205 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 5.3970 -5.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7585 4.7479 -3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 6.3597 -3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 2.7616 -3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 5.6560 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 7.2897 -4.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 7.3467 -3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 7.5453 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 -0.8208 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 0.2419 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 -1.1859 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0657 -4.3305 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 -2.9016 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 -2.8067 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 -2.1882 -3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6380 -3.8107 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 0.2445 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 4.9768 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 6.2516 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 5.0811 -4.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 2.6371 -4.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 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 39 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 40 1 0 0 0 0 7 8 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 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 14 1 0 0 0 0 13 44 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 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 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 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > ZINC03283177 $$$$ ZINC03283332 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -4.5065 5.3077 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 3.9520 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 3.2647 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9766 2.0206 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 1.4598 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 2.1393 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 3.3920 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 4.0844 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 3.3844 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 4.0848 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 3.4326 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 2.0963 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.3784 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 0.0216 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -0.6672 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.0026 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 1.3961 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 2.0731 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -2.1685 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -0.7442 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 5.4661 0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 6.2904 0.7769 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 7.6697 0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 5.6298 1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 6.0695 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 6.9636 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 6.7914 -2.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 5.7249 -2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 4.8297 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 5.0058 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 3.4904 -1.9114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 5.1893 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4744 5.8087 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 5.9057 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6755 3.6994 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9115 1.4853 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 0.4877 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 1.6993 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 5.0543 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 1.8999 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -0.5496 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -2.4411 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -2.5716 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 -2.5787 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -0.8391 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -0.2111 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -1.7362 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 5.9496 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 7.7970 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 7.4906 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 5.5907 -3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 4.3098 0.1139 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 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 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 21 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 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 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC03283332 $$$$ ZINC03285382 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 5.0911 6.0127 -6.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 6.7176 -7.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 6.9398 -7.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 6.4530 -6.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 5.7361 -5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 5.5259 -5.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 5.2724 -4.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 5.4774 -5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 6.1939 -6.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 6.6594 -7.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 6.4073 -6.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 7.2448 -7.9708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 7.2714 -8.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 8.4296 -7.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 6.2853 -9.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 6.4697 -9.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 5.7133 -10.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 4.7794 -11.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 4.5992 -10.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 5.3522 -9.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 3.8335 -12.8662 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 4.9931 -4.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 4.2510 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 3.8330 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.0696 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 3.7251 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 3.1057 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5847 1.2635 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 -0.7612 1.5969 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 5.8493 -5.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 7.0936 -7.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 7.4888 -8.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 4.9809 -4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 6.0660 -6.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 7.2019 -9.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 5.8544 -11.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 3.8700 -11.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 5.2114 -9.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.1458 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 4.8849 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 3.3629 -3.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 3.1992 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 4.7212 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 4.7835 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 3.3559 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 3.4946 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 1.3229 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 1.1298 2.1489 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 1.0088 1.4661 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.4108 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 1.0711 -1.3142 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 31 1 0 0 0 0 2 3 2 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 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 34 1 0 0 0 0 7 8 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 9 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 2 0 0 0 0 12 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 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 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 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 > ZINC03285382 $$$$ ZINC03293593 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -2.9969 7.6090 -10.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 6.7072 -9.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 5.7909 -8.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 4.9606 -8.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 5.0490 -8.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 5.9729 -9.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 6.7985 -10.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 7.9509 -11.2229 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8737 4.2333 -7.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2185 4.3797 -8.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.0306 -7.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 4.3314 -6.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 5.3725 -6.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 3.3742 -5.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 4.0566 -4.1212 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 2.7716 -2.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 1.6628 -2.8631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.9503 -1.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 1.5607 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 2.7410 -1.9006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 3.6919 -1.5882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 1.0564 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 1.5347 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 2.6684 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 3.1298 2.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 2.4532 3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 1.2754 2.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.8097 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -0.3689 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 -1.0453 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -0.5876 2.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 0.5494 3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 7.1255 -11.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 8.5510 -10.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 7.8028 -9.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 5.7219 -8.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3399 6.0466 -9.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2590 4.1841 -9.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8608 3.6714 -7.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5615 5.3954 -8.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 3.1705 -7.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 2.4180 -5.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 3.2272 -4.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 3.5150 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 4.6169 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -0.0334 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 1.4356 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 3.2214 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 4.0349 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 2.8201 4.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -0.7356 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 -1.9507 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 -1.1438 3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 0.8918 4.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 11 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 37 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 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 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 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 18 19 2 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 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 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 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 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC03293593 $$$$ ZINC03294273 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 -3.8266 -7.7640 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -7.6534 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -7.6750 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -8.8146 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -9.9876 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -11.0517 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -10.9468 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -9.7784 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -8.7081 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -7.5230 -1.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -6.3744 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -6.3474 0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -5.1237 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -3.7614 -0.3846 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -2.4653 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 -2.5632 -2.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 -1.4258 -3.4137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -0.5341 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -1.1717 -1.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -0.6247 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 0.8883 -2.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 1.7948 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 3.1196 -2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 3.5530 -3.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 2.6594 -4.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 1.3311 -4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 5.2233 -3.7837 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -9.6649 -2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -9.8630 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -10.7369 -3.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 -6.9241 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 -7.7486 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -8.6980 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -6.7194 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 -7.5963 3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -6.8352 3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -8.6090 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -10.0724 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -11.9664 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -11.7794 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 -7.5281 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -4.8705 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -5.2927 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.2568 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -1.2962 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.4588 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 3.8213 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 3.0034 -5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 0.6352 -5.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -8.6779 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -10.8500 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -9.7809 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -9.0992 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -11.7239 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -10.5958 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -10.6548 -3.9681 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 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 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 15 19 1 0 0 0 0 15 16 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 21 1 0 0 0 0 19 20 1 0 0 0 0 20 44 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 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 48 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 30 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 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 > ZINC03294273 $$$$ ZINC03295677 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 1.6259 0.7606 -6.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 1.0896 -7.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 2.2561 -8.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 3.0960 -7.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 2.7749 -6.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.6005 -5.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 1.2507 -4.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 0.3770 -3.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.3279 -2.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 1.1611 -2.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 1.7798 -3.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 2.7262 -3.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 1.4346 -0.6107 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 0.2766 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 0.3395 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 1.0931 2.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -0.4417 2.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -0.4649 4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -0.6517 5.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 -0.6698 6.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -0.5113 6.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -0.3298 5.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -0.3069 4.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -0.5340 7.8465 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 0.6887 8.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 0.5665 9.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 0.3510 10.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -0.9014 10.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -0.7366 8.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 2.6674 -9.9888 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -0.1470 -6.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 0.4384 -8.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 4.0044 -7.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 3.4311 -5.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 3.6555 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 2.5761 -4.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -0.7350 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 0.5455 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -0.9878 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 -0.7790 5.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -0.8105 7.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -0.2062 5.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -0.1658 3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 1.5450 8.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 0.8279 7.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -0.2814 9.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 1.4804 9.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 0.2201 11.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 1.2162 10.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -1.7723 10.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -1.0361 11.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -1.6326 8.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 0.1264 8.9513 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 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 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 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 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 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 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 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 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 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 41 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 42 1 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 25 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 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 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 M END > ZINC03295677 $$$$ ZINC03296040 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 3.5380 0.3750 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.1065 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 0.6579 -0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9755 -0.4278 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 1.0978 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 1.2840 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 2.6544 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 3.2299 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 2.4354 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 1.0644 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 0.4835 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -0.9055 -1.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -1.6114 -2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -1.0348 -3.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -3.1171 -2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -3.7675 -4.1764 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -5.4959 -3.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -6.0574 -2.7603 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -7.3367 -2.8822 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 -7.6704 -4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 -6.5016 -4.7567 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 -6.3738 -6.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -9.0430 -4.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -10.1290 -3.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -11.4069 -4.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -11.6145 -5.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -10.5415 -6.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -9.2585 -5.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -13.2263 -6.2329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.6094 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 -0.7000 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 0.6945 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 0.8721 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 2.1814 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 0.6450 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 2.1835 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 0.7783 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 3.2772 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 4.3019 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 2.8877 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 0.4444 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 -1.3604 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -3.4383 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -3.4932 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 -6.2411 -6.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -7.1688 -6.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -9.9688 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 -12.2477 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -10.7095 -7.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -8.4225 -6.6742 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 1 0 0 0 0 12 13 1 0 0 0 0 12 42 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 43 1 0 0 0 0 15 44 1 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 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 > ZINC03296040 $$$$ ZINC03296042 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 5.3413 4.9357 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 4.0003 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 4.2990 1.0014 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6888 5.3557 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 3.9618 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 3.4644 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 2.0911 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 1.3246 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 1.9302 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 3.3022 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 4.0749 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 5.4658 -0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 6.0144 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 5.3039 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 7.5108 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 7.9337 0.2415 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 9.6893 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 10.4012 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 11.6521 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 11.8163 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 10.5642 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 10.2595 0.4567 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 13.1037 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 14.2500 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 15.4471 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 15.5156 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6184 14.3829 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 13.1790 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8940 17.0274 0.2240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 5.9704 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 4.7802 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 4.7229 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 2.9656 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 4.1558 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 4.1746 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 2.9051 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 4.5655 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 1.6156 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 0.2511 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 1.3291 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 3.7741 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 6.0352 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 7.9769 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 7.8722 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 10.1657 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 10.9479 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 14.1988 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 16.3339 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 14.4425 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 12.2963 1.1282 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 1 0 0 0 0 12 13 1 0 0 0 0 12 42 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 43 1 0 0 0 0 15 44 1 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 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 > ZINC03296042 $$$$ ZINC03296089 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 2.4713 0.9625 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 1.6976 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 2.8268 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 3.4998 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 3.0477 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.9136 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.2410 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.1771 -2.0659 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 3.7311 -0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 3.0719 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 1.8698 -0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 3.8284 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2951 2.6729 -0.4977 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6544 3.7931 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5878 5.0927 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7668 5.6034 -0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6589 4.6605 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9738 3.4721 -0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5031 2.2302 -0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1236 4.8414 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6609 6.1100 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0284 6.2711 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8670 5.1803 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3410 3.9209 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9752 3.7452 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3600 5.3647 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0081 4.9228 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6773 6.8397 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9103 4.5189 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 0.1999 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.4893 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 1.6667 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 3.1804 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 4.3792 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 1.5570 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 4.6794 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 4.3318 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 4.5680 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8015 1.8138 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2630 2.2674 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0075 6.9630 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4453 7.2515 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0011 3.0735 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5659 2.7616 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6161 5.5254 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0880 5.0562 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7821 3.8720 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2156 7.1545 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7572 6.9731 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2852 7.4422 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6843 3.4681 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9902 4.6523 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4486 4.8337 -2.9190 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 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 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 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 39 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 26 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 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 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 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC03296089 $$$$ ZINC03297370 -OEChem-08230709443D 45 48 0 0 0 0 0 0 0999 V2000 6.0335 3.4643 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 4.2209 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4260 3.6004 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5166 2.2129 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3740 1.4503 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 2.0704 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 1.2561 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 0.0440 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 1.8553 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 1.0817 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 1.5270 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 0.7596 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -0.4534 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -0.8995 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 -0.1337 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -2.2418 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -2.7658 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -1.4632 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5825 4.3682 0.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5272 4.5852 -0.8743 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5800 5.4602 -0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7684 3.2932 -1.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5554 5.4535 -2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4950 6.7853 -2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6505 7.2483 -3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 6.3553 -3.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4009 4.8061 -3.2582 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 6.6692 -5.3950 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 3.9465 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1127 5.2975 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4848 1.7345 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 0.3739 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 2.8232 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 2.4718 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.1061 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -0.4821 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -2.1199 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -2.9223 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -3.3851 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 -3.3178 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -1.6160 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -1.1290 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8360 4.7766 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0975 7.4748 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5832 8.3048 -3.5092 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 19 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 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 33 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 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 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 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 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > ZINC03297370 $$$$ ZINC03297524 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 -16.0127 4.9037 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3645 5.3467 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6838 6.8212 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9131 4.5003 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8713 5.1643 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3437 3.9057 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9777 3.7318 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1275 4.8292 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6665 6.0971 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0341 6.2563 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6626 4.6502 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7718 5.5943 -0.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5921 5.0852 -0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6570 3.7855 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9760 3.4628 -0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5036 2.2200 -0.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 2.6670 -0.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 3.8244 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 3.0695 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 1.8673 -0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 3.7303 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 3.0476 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 3.5017 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 2.8317 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 1.6989 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 1.2406 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 1.9134 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.1774 -2.0668 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 1.0367 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 1.5637 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6219 5.5066 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0928 5.0356 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7853 3.8532 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2220 7.1369 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7638 6.9532 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2930 7.4242 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6857 3.4498 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9931 4.6322 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4513 4.8160 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0027 3.0573 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5671 2.7489 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0142 6.9510 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4524 7.2363 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8017 1.8038 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2634 2.2560 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 4.3279 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 4.5638 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 4.6786 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 4.3814 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 3.1874 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 1.5569 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 1.5679 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 0.9429 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 2.5821 -0.0856 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 5 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 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 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 10 43 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 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 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 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 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 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 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > ZINC03297524 $$$$ ZINC03299616 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 2.3146 0.2924 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 1.6652 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 2.2481 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 1.4597 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 0.0798 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -0.5016 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -0.7208 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -2.2156 0.7189 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -2.7177 0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -2.9129 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -1.9733 2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -1.9784 3.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -1.7847 4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -1.5938 5.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -1.5952 4.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -1.7845 3.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 -1.3929 6.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -1.3921 7.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -1.1922 8.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -1.0268 9.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 -1.1915 9.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 -0.9915 10.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 0.5070 11.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 0.7159 12.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 0.0813 13.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -1.4173 12.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -1.6261 11.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 2.1925 0.1938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -0.1593 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 2.2835 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 3.3205 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -1.5735 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 -0.4010 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -2.1308 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -1.7852 4.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 -1.4488 5.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -1.7859 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 -1.2460 7.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -1.5390 6.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 -1.3234 8.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -1.4582 11.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 0.9737 10.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 0.9592 10.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 0.2492 13.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 1.7835 12.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 0.2301 14.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 0.5480 12.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -1.8840 13.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 -1.8694 13.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 -2.6937 10.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 -1.1595 10.6993 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 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 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 10 2 0 0 0 0 8 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 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 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 27 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 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 > ZINC03299616 $$$$ ZINC03304274 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 -0.2066 2.8099 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.2925 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5452 0.9742 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 0.9143 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -0.6109 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.0275 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 -0.3965 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 0.6219 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 -0.9285 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8956 -0.3033 -0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 -0.7589 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4807 -1.7122 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 -0.0994 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8096 0.9994 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7504 1.6067 -2.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0533 1.1364 -2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4173 0.0506 -1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4835 -0.5689 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0767 -0.5409 -1.8780 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4169 -0.7110 -3.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1501 -1.6033 -0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0422 0.6728 -1.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9603 1.0489 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7491 0.9633 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6702 1.3408 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7979 1.7934 2.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0069 1.8752 2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0920 1.5041 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6103 1.6060 -0.1234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.2343 1.9111 -3.6293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 3.2987 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 3.0819 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 3.1302 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 1.2453 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 1.3845 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -1.0835 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -0.9126 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -2.1124 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 -0.7040 2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 1.0053 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -1.7329 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 0.4574 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 1.3699 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 2.4536 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7685 -1.4158 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6646 1.1227 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8689 0.6055 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7277 1.2778 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7341 2.0832 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8856 2.2291 2.5593 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 8 1 0 0 0 0 2 4 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 36 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 2 0 0 0 0 7 9 1 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 10 42 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 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC03304274 $$$$ ZINC03304278 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 2.9031 -3.4547 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 -2.2584 -1.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2634 -2.5932 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -1.6544 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 -0.3182 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 0.6734 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 0.0491 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -1.2346 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 0.8887 -1.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 0.3455 -0.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 1.1558 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 2.3575 -0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 0.5834 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -0.7961 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -1.3249 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -0.4894 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 0.8800 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 1.4201 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2034 1.9346 0.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9094 1.3983 1.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 3.2667 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2009 1.7828 -1.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 2.2586 -2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 2.2329 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 2.6990 -4.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9766 3.2013 -5.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 3.2336 -4.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7257 2.7639 -3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4069 2.8057 -3.0069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5944 -1.1619 -0.2005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -3.8939 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 -4.1996 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -3.1229 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 -1.4863 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 -2.3349 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 0.0653 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -0.4623 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 1.5622 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 0.9579 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -1.5811 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 1.8511 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -0.6134 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -1.4480 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -2.3921 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.4883 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0702 1.3637 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 1.8454 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 2.6757 -4.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6585 3.5695 -5.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0417 3.6264 -5.3676 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 8 1 0 0 0 0 2 4 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 36 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 2 0 0 0 0 7 9 1 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 10 42 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 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC03304278 $$$$ ZINC03309637 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -7.2551 -0.0760 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9328 -0.7870 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -0.1991 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5688 -0.8479 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -2.0927 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -2.6778 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 -2.0255 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 -4.0250 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 -2.7518 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -2.0242 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -2.7013 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -2.0226 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -0.6815 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 0.0642 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4253 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 2.0912 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3993 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.0047 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 -0.7080 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 3.5980 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 2.2210 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -4.0876 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -4.8847 0.0253 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -6.2733 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -4.3015 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -4.5022 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -5.3001 2.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 -5.0012 3.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -3.9039 3.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -3.1049 2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -3.4079 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9379 -1.7270 2.9401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4178 0.5512 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0569 -0.8106 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2471 0.5458 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8324 0.7686 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -0.3881 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7730 -2.4816 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 -4.8093 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 -4.0932 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 -4.1471 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -3.7180 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -0.4395 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 1.9287 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 3.9684 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 3.9728 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 3.9425 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 2.4060 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 3.1720 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 1.6605 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -4.5904 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 -6.1575 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -5.6253 4.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 -3.6706 4.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -2.7871 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 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 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 22 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 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 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 48 1 0 0 0 0 21 49 1 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 25 2 0 0 0 0 23 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC03309637 $$$$ ZINC03309652 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -1.9794 2.5562 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 1.9431 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 1.2807 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 1.9673 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 1.3583 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 0.0602 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -0.6320 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -0.0230 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.7207 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -2.1035 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 -2.8172 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -4.1290 -0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 -4.7943 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -6.1934 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -6.8465 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -6.1452 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 -4.7876 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -4.0814 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -2.7446 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -6.8984 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -8.3484 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 -2.1298 -0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 -2.9596 -0.2836 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0706 -1.9922 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -3.8515 -1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -3.9575 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7815 -3.4551 2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -4.2377 3.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 -5.5231 3.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 -6.0262 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -5.2443 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -7.6406 2.3034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 1.7725 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 3.2976 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 3.0353 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 2.7268 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 1.2018 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 2.9808 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 1.8973 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -0.4126 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -1.6454 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -0.2383 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -6.7500 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -4.2562 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -7.1630 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -7.8060 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -6.2710 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -8.7938 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -8.6813 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -8.6564 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 -1.1631 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1789 -2.4508 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3689 -3.8449 4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 -6.1346 4.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -5.6381 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 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 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 22 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 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 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 48 1 0 0 0 0 21 49 1 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 25 2 0 0 0 0 23 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC03309652 $$$$ ZINC03309668 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -7.2523 -0.2969 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9841 -0.8896 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0119 -2.1301 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 -2.6774 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -1.9844 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 -0.7405 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -0.1934 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.0385 0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.7276 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.0220 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -0.6648 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.9949 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -2.7019 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -4.0534 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -4.7474 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -4.0933 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 -2.7003 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -2.0341 0.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -6.2424 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 -4.8074 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.3537 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 2.1840 -0.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 3.5497 -0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 1.7493 1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 1.6449 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 2.2991 -2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 1.8773 -3.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 0.8009 -3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 0.1457 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 0.5720 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 -1.2058 -2.3702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7462 0.2954 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9163 -1.0985 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 0.3410 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9428 -2.6724 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 -3.6460 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -2.4108 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 0.7756 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 0.9307 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -2.1762 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -4.6441 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -6.7316 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 -6.5291 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 -6.5478 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 -5.1181 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 -4.1624 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 -5.6873 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.8291 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 3.1401 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 2.3891 -4.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 0.4717 -4.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.0637 -0.4234 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 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 8 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 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 21 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 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 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 M END > ZINC03309668 $$$$ ZINC03316268 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 6.2169 -1.8237 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -2.0600 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -2.6291 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 -2.9581 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -2.7288 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 -2.1579 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 -1.9202 0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6796 -0.8548 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 -0.0505 -0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1526 -0.6628 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6282 0.6129 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1238 0.8078 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3570 1.0522 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8525 1.2471 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3546 2.4517 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1215 2.2073 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6259 2.0124 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 -2.9288 -0.9971 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -2.1178 -2.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -2.8407 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -4.5019 -1.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 -4.9228 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -6.1080 -2.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -6.5214 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -5.7559 -4.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -4.5746 -4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -4.1565 -3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 -6.2785 -6.2794 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 -1.3792 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -1.8003 -2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 -3.3983 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 -2.9898 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 -2.5223 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3287 -0.5773 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7032 -1.5181 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4521 0.5274 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 1.4682 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6654 -0.0856 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8153 1.9455 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9992 0.1940 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3941 0.3537 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0186 1.4212 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4201 2.5905 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8130 3.3450 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6631 1.3139 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4792 3.0655 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4598 1.8383 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0843 2.9057 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 -5.1311 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -6.7060 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 -7.4406 -3.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 -3.9792 -5.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -3.2346 -3.8200 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 18 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 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 10 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 17 1 0 0 0 0 12 13 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 17 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 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 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 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 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 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > ZINC03316268 $$$$ ZINC03323310 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 5.5406 2.4891 3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 3.9015 3.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 4.1321 4.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 5.4248 4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 6.4950 4.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 6.2596 3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 4.9640 2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 4.7076 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 8.1465 4.5978 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 8.4421 3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 9.7022 3.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 9.9335 2.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 8.9065 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 7.6451 2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 7.4149 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 9.1412 1.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 9.9974 0.1343 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 11.1873 0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 10.0150 -0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 9.0634 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 8.2055 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 7.4720 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 7.5967 -2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 8.4547 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 9.1894 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 6.8550 -3.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 6.6091 -4.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 6.9523 -5.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 5.9021 -5.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4113 2.1829 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 1.8225 3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 2.4403 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 3.2999 5.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 5.6042 5.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 7.0889 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 4.6803 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 3.7521 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 5.5051 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 10.5010 4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 10.9133 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 6.8453 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 6.4351 2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 8.8023 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 8.1093 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 6.8025 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 8.5505 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 9.8599 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 6.5178 -3.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 5.7891 -6.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 6.4874 -6.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 4.9186 -5.5615 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 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 10 15 2 0 0 0 0 10 11 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 40 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 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 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 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 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 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 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > ZINC03323310 $$$$ ZINC03328349 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 7.2047 1.9136 10.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 2.9711 9.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 2.8231 8.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.6830 7.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 1.5296 6.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 2.5164 5.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 3.6641 6.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 3.8120 7.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 4.6354 5.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 5.7846 6.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 2.3614 4.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 1.0913 3.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 0.9349 2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8386 -0.2652 1.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 -1.3469 2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 -2.6370 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -3.7197 2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -3.5661 4.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -2.3291 4.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 -1.1906 3.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 0.0378 4.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 2.0526 1.4587 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 1.8754 -0.1758 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 0.8834 -0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 3.1848 -0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 1.2017 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 1.8484 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 1.1059 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -0.2481 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -0.5096 -0.5256 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 -1.4218 -1.0092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 1.7895 9.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3728 2.1578 11.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 0.9871 10.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1364 0.9140 8.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 0.6413 5.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 4.6991 8.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 5.4776 7.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 6.2731 6.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 6.4795 5.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 3.1426 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -2.7707 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 -4.7106 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -4.4395 4.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 -2.2244 5.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 2.9383 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 2.9277 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 1.5963 -0.9586 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 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 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 11 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 9 10 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 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 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > ZINC03328349 $$$$ ZINC03333451 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 5.7777 -2.8745 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 -3.1845 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -2.3962 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -1.2989 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8693 -0.9808 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -1.7701 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 -1.4531 1.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 -2.4359 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2611 -3.5967 1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8957 -2.0927 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6508 -3.3810 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9958 -3.0325 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9167 -2.3584 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3275 -2.9043 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0425 -4.3780 2.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7116 -4.3165 3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 -2.7951 -1.0112 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -4.1521 -0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -2.3310 -2.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -1.8880 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -2.0511 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -0.9386 2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -1.1028 3.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 -2.3742 3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -3.4844 3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -3.3261 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -2.5769 5.6865 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -3.4905 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 -4.0432 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 -0.6878 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 -0.1212 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 -0.5259 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4856 -1.4956 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 -1.5238 2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0609 -3.9781 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8203 -3.9499 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8429 -2.3690 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6256 -2.6443 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8904 -1.2747 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7622 -2.3643 3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9782 -2.8505 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8378 -4.7681 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9332 -4.9900 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9068 -4.2759 4.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1007 -5.1880 3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -1.2434 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 0.0539 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -0.2383 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -4.4755 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -4.1928 1.1319 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 17 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 9 2 0 0 0 0 8 10 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 16 1 0 0 0 0 12 13 1 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 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 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 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 47 1 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03333451 $$$$ ZINC03338271 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -0.4640 0.4207 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 1.8471 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 2.1690 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 2.8297 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 3.1208 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 2.7608 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 2.1049 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 1.8066 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 1.1426 -1.8708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 1.6993 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 2.7307 -3.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 1.0403 -4.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 2.0213 -5.7530 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 1.0498 -6.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 -0.0683 -6.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -0.5122 -7.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 0.2900 -8.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 1.3151 -8.2393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 2.3769 -8.9365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 0.1234 -10.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.7496 -10.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -0.8964 -11.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -0.1886 -12.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6746 -12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 0.8342 -11.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 -0.3846 -14.3848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 1.7139 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 2.9717 -2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 0.3375 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 0.1879 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 -0.2796 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 1.9303 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 2.5473 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 3.1161 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 3.6342 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 2.9932 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 0.2816 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 0.0385 -4.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 0.9748 -4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 2.1334 -9.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 2.7221 -9.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -1.3055 -9.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5492 -1.5685 -11.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 1.2238 -13.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 1.5075 -10.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 1.1811 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 1.0679 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 2.6853 -3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 3.5732 -2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 3.5526 -2.0739 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 27 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 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 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 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 27 28 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 > ZINC03338271 $$$$ ZINC03344382 -OEChem-08230709443D 59 61 0 0 0 0 0 0 0999 V2000 -2.1152 -1.9017 8.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 -0.5542 7.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 0.5713 8.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -0.5277 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 -0.3460 5.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -0.3212 4.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -0.4790 4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -0.6669 5.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -0.6846 6.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -0.4543 2.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 0.3278 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 1.0808 2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 0.2665 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 1.4254 -0.6127 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 1.1537 -2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 0.3209 -2.3207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 0.3709 -3.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 1.2453 -4.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 1.7735 -3.3199 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 2.7200 -3.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 1.5965 -5.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 0.7577 -6.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.0887 -7.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 2.2548 -8.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 3.0935 -7.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 2.7713 -6.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 2.6131 -9.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 3.9559 -9.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 1.5293 -10.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 2.7179 -10.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -2.0406 8.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -1.9209 9.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -2.7035 7.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.4152 7.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 1.5313 8.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 0.5521 9.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 0.4323 8.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -0.2231 5.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -0.1790 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -0.7943 5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -0.8259 7.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -1.0000 2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -0.7448 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 0.5357 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 3.6493 -3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 2.5708 -4.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 -0.1505 -6.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 0.4383 -8.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 4.0022 -7.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 3.4269 -5.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 3.8812 -9.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 4.2151 -10.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 4.7281 -9.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 0.5726 -10.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 1.7884 -11.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.4546 -10.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 3.4900 -9.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 2.9771 -11.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 1.7612 -10.3171 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 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 43 1 0 0 0 0 13 44 1 0 0 0 0 14 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 17 18 2 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 45 1 0 0 0 0 20 46 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 47 1 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 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 > ZINC03344382 $$$$ ZINC03344384 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 6.1065 4.9475 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 5.9234 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 5.4576 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 6.3600 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 7.7179 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 8.1795 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 7.2831 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 7.8671 1.9507 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 4.0817 0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 3.5975 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 4.3593 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 2.1097 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 1.7789 -0.0929 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 0.0180 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -0.7511 -0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 -1.9874 -0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 -2.0833 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -0.8018 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -0.4276 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -3.3326 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -4.5496 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 -5.7111 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -5.6727 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -4.4703 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -3.3009 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -6.9462 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 -7.1748 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -8.1229 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -6.8339 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 4.7057 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 5.3936 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 4.0373 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 6.0004 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 8.4198 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 9.2417 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 3.4763 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 1.6411 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 1.7013 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -0.2324 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -1.1295 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -4.5815 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -6.6528 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 -4.4472 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 -2.3630 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 -7.2548 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -8.0959 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 -6.3365 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -7.9601 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -9.0440 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -8.2029 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 -5.9956 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8411 -7.7551 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -6.6711 1.4870 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 9 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 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 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 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 39 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 26 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 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 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 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC03344384 $$$$ ZINC03344427 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 8.0261 7.6578 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9803 6.9372 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3031 6.2041 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 7.9595 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 5.9426 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 6.3779 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 5.4727 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 4.1151 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 3.6819 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 4.5982 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 3.1394 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 1.8389 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 1.2981 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 2.2197 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 3.4232 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 4.6525 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 1.9529 -0.2895 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 0.1530 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -0.3159 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 0.4878 -0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 -1.6283 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 -2.0541 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -1.3739 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 -1.7952 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8027 -2.8955 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 -3.5759 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 -3.1612 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -4.0186 1.6218 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0898 -3.3053 0.0387 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 6.9295 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8450 8.3771 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 8.1800 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2705 5.6908 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1220 6.9235 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4592 5.4759 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 8.4817 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5801 8.6789 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7286 7.4462 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 7.4287 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 5.8137 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 2.6323 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 4.2649 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 5.1139 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 5.2234 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -0.3113 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -0.1275 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -2.2779 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 -0.5160 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1934 -1.2663 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 -4.4337 1.3346 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 5 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 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 42 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 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 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 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 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 47 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 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03344427 $$$$ ZINC03350094 -OEChem-08230709443D 53 55 0 1 0 0 0 0 0999 V2000 -3.3144 4.0038 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 3.2579 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2672 3.8408 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 3.0589 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6092 1.9905 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8967 4.0682 0.5929 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2875 3.9162 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8482 2.6810 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2212 2.5336 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0384 3.6142 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4834 4.8463 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1097 5.0010 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5130 6.2002 0.0092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 1.6468 0.0240 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 2.1649 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 3.4056 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 3.4236 0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 2.1963 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 1.3524 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -0.0134 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 1.7962 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 0.4822 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 0.1142 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 1.0469 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 2.3524 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 2.7322 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 0.6391 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 1.4719 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 -0.8442 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1921 0.8756 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 4.9740 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 4.1477 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 3.4209 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4954 4.9000 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 1.8366 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6572 1.5734 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1118 3.4963 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6767 5.9637 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.3851 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -0.3784 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 -0.2458 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -0.9031 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 3.0757 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 3.7516 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 1.3034 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4283 1.1769 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2966 2.5286 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1726 -1.4375 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7719 -1.1392 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -1.0128 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 1.9324 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 0.5807 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 0.2824 -2.1412 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 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 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 13 1 0 0 0 0 12 38 1 0 0 0 0 14 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 17 18 2 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 39 1 0 0 0 0 20 40 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 41 1 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 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 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 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 > ZINC03350094 $$$$ ZINC03350095 -OEChem-08230709443D 53 55 0 1 0 0 0 0 0999 V2000 -0.7588 1.6060 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.0893 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0064 -0.0006 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.5708 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 2.5817 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 0.8781 1.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 1.2697 2.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 2.6169 3.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 3.0009 4.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 2.0460 5.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 0.7028 5.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 0.3128 3.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -0.4927 6.1132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.7095 -0.0103 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.8952 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 0.0808 -2.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 -0.3344 -3.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 0.1890 -3.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 0.9972 -1.9635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 1.7437 -1.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -0.0415 -3.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 0.3248 -3.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 0.1021 -4.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8597 -0.4734 -5.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -0.8337 -6.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -0.6213 -5.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 -0.7085 -6.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8124 0.0647 -7.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3144 -0.2258 -5.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1425 -2.2029 -6.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 1.2577 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 1.2325 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 2.6959 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 0.1080 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 3.3636 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 4.0484 4.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 2.3490 6.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 -0.7353 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 1.2123 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1649 2.0981 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 0.7779 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0651 0.3817 -4.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -1.2825 -7.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -0.9026 -5.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 1.1294 -7.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6572 -0.1053 -8.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -0.2791 -8.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4678 -0.7767 -4.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1592 -0.3958 -6.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2326 0.8389 -5.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 -2.5468 -7.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 -2.3729 -7.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2959 -2.7538 -5.9795 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 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 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 13 1 0 0 0 0 12 38 1 0 0 0 0 14 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 17 18 2 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 39 1 0 0 0 0 20 40 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 41 1 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 27 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 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 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 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 > ZINC03350095 $$$$ ZINC03358545 -OEChem-08230709443D 54 58 0 0 0 0 0 0 0999 V2000 0.5830 1.1384 9.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 2.0953 9.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 2.3570 8.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 3.2451 8.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 3.5462 7.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 4.4125 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5633 4.9983 8.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 5.7744 9.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 4.7221 9.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 3.8692 9.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 3.5944 10.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 2.7075 10.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 2.4102 11.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 2.9065 5.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 3.9498 4.9381 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 2.9913 3.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 1.8475 3.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.4309 2.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 2.2714 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 3.2974 2.2999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 4.3999 2.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 2.1405 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.4008 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 2.0903 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.4239 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 0.0638 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 -0.6821 -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 -1.1888 -0.7504 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -2.1100 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -2.7767 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -2.0874 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 1.6875 8.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 0.6468 10.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 0.3888 8.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 1.8793 7.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1469 4.6528 6.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 4.0652 11.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 3.1188 11.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 2.5004 12.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 1.3965 11.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 2.7970 5.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 1.9250 6.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 5.1531 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 4.6919 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 3.1326 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.5886 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 3.1702 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 1.9949 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -0.4392 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -0.2475 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -2.6811 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -3.8565 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -2.6174 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 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 9 1 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 38 1 0 0 0 0 12 13 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 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 16 20 1 0 0 0 0 16 17 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 22 1 0 0 0 0 20 21 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 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 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 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > ZINC03358545 $$$$ ZINC03358843 -OEChem-08230709443D 44 47 0 0 0 0 0 0 0999 V2000 -9.3197 -7.5216 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9421 -6.0673 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7966 -5.7049 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4476 -4.3736 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2487 -3.3972 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4013 -3.7643 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7418 -5.0984 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9889 -5.4981 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8989 -2.0490 0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 -1.6882 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -2.4446 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -1.8766 0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -0.5773 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 -0.0772 0.5548 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 0.4013 0.9076 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -0.7944 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 -0.0787 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -0.8100 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1079 -0.2449 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -0.2144 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -0.8571 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 1.2401 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 1.9492 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 3.3111 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 3.9797 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 3.2976 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 1.9166 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 1.2053 1.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9536 -7.8013 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8615 -7.6824 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4174 -8.1329 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1747 -6.4643 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5529 -4.0913 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0285 -3.0077 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8322 -5.5239 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1877 -4.7738 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8487 -6.4856 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5847 -1.3646 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -1.2787 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 -1.5464 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 1.4346 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 3.8637 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 5.0477 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 3.8280 1.6795 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 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 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 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 28 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 M END > ZINC03358843 $$$$ ZINC03371479 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 3.7273 -1.6814 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -0.7966 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 0.2105 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 -1.6689 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -0.0575 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.7619 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -0.0840 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 1.2982 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 2.0026 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 1.3247 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 2.0371 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 2.2896 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 2.9803 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 3.3828 0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 3.1748 3.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 3.1484 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 2.7040 3.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 2.0723 3.6631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 1.8734 2.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 2.9383 5.6822 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 2.1419 6.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.2230 7.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 2.7659 8.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 1.6923 8.7608 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 1.8488 10.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 1.8612 10.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 2.0099 12.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.1579 12.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 2.1519 12.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 1.9977 10.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 1.9923 10.3001 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -1.0599 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -2.2160 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -2.3989 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 0.8409 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -0.3240 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 0.8320 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 -2.3863 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -2.2034 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.0385 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -1.8418 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -0.6344 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.0825 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 1.8751 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 2.9887 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 1.4374 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 1.0963 6.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 2.6491 6.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.2020 8.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 1.7502 10.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 2.0154 12.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 2.2788 13.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 2.2681 12.8648 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 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 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 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 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 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 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 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 M END > ZINC03371479 $$$$ ZINC03372497 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 -3.7870 -2.8804 -4.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -1.6474 -3.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 -1.8498 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -1.2773 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -1.4656 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -0.8632 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 -1.0783 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -1.8684 2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0067 -2.0535 3.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 -2.4220 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8665 -2.2476 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5642 -2.8262 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1422 -2.6205 -2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8291 -3.1836 -3.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 -0.0225 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 -1.0813 0.8884 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 0.0344 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.3391 0.3983 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 2.0258 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 1.3772 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.2982 0.4780 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 1.8665 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 3.2455 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.7274 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 5.0885 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 5.9740 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 5.4935 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 4.1329 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 7.3140 -0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 7.7387 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 -3.7574 -4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 -2.7339 -5.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -3.0282 -3.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 -1.4995 -4.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -0.7703 -3.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -0.6806 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -0.6449 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4412 -3.4248 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5222 -4.0687 -3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.7327 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 0.4667 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 1.2521 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 3.0380 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 5.4635 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 6.1837 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 3.7590 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5132 7.3343 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 7.3781 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 8.8276 -1.1603 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 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 11 1 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 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 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 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 15 41 1 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 42 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 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 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 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC03372497 $$$$ ZINC03416929 -OEChem-08230709443D 53 57 0 0 0 0 0 0 0999 V2000 -6.4138 0.6259 -7.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 0.9735 -7.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 1.2459 -6.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 1.5648 -6.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 1.6103 -7.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 1.3426 -8.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 1.0195 -8.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 2.0167 -7.0801 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 2.6511 -5.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 2.6416 -8.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 0.5903 -7.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -0.3026 -5.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.6601 -6.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -2.5410 -5.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -2.0697 -3.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -0.7117 -3.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 0.1687 -4.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -2.9632 -2.8163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -4.2477 -2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -5.2012 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -5.0274 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -6.0938 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -7.3790 -0.6404 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -6.4747 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 -6.7505 -3.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -5.8250 -3.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -4.6065 -3.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -6.1640 -5.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -5.8011 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -4.5134 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -3.8676 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 1.5373 -7.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 -0.0396 -8.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7211 0.1284 -6.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 1.2100 -5.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 1.7780 -5.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 1.3824 -9.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 0.8063 -9.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 0.3738 -7.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -2.0266 -7.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -3.5967 -5.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -0.3446 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 1.2242 -4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -2.6817 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -6.5451 -5.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -5.2685 -5.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -6.9236 -4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -6.6200 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -5.6314 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 -4.7500 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -3.8708 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 -3.3506 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -3.1720 0.4354 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 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 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 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 18 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 27 2 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 21 22 2 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 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 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 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC03416929 $$$$ ZINC03418760 -OEChem-08230709443D 50 54 0 0 0 0 0 0 0999 V2000 3.7812 2.9718 -4.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 1.9162 -5.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 0.6618 -5.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 -0.3112 -5.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 0.0042 -6.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 -0.9040 -7.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9533 -0.3547 -8.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5507 1.3775 -8.2686 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 1.3581 -7.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 2.2664 -6.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8450 -1.3750 -8.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1890 -2.7333 -8.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4370 -2.4067 -7.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 -1.6138 -5.1966 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -1.8947 -4.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -3.0885 -4.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -3.3658 -3.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -2.4506 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.2542 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -0.9794 -3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -2.7314 -0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -3.8432 0.2162 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -5.0179 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -3.8439 1.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -3.2304 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -2.3346 2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -1.8532 2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -2.2681 2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 -3.1650 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -3.6453 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -1.7979 2.8308 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 3.3880 -4.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 3.7650 -5.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 2.5259 -4.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8723 -1.2194 -10.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8505 -1.3260 -8.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4955 -3.0341 -9.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 -3.5012 -8.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -2.9686 -7.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 -2.6385 -6.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 -2.3325 -5.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 -3.8003 -4.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -4.2946 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 -0.5406 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -0.0510 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.2748 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 -2.0111 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -1.1502 3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -3.4890 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 -4.3454 -0.2517 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 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 35 1 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 12 38 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 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 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 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 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03418760 $$$$ ZINC03438702 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 5.2352 -9.3720 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 -9.5907 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 -9.7892 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 -10.8137 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -12.0651 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -13.1883 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -13.0622 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 -11.8132 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -10.6832 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -9.4163 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -8.6048 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 -8.9913 -2.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 -7.2171 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -6.3822 -2.5422 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 -4.8292 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -4.4730 -1.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -3.2708 -1.1866 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -2.7890 -2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -3.7709 -3.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -3.7017 -4.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -1.4432 -2.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -1.2925 -4.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 -0.0339 -4.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 1.0793 -3.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 0.9394 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -0.3156 -2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -0.4519 -0.8612 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 -11.6767 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -12.4525 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -12.2399 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 -10.2423 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 -8.4874 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -9.2306 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 -8.7204 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 -10.6595 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -9.9450 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 -8.9046 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 -12.1669 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -14.1661 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -13.9414 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 -9.1222 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 -6.6516 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -7.2816 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -3.3506 -4.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -4.5991 -4.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 -2.1598 -4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 0.0836 -5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 2.0620 -4.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.8122 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -10.6241 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -13.5051 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 -12.3538 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -12.0513 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -11.6872 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -12.1412 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 -13.2925 2.0601 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 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 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 15 19 1 0 0 0 0 15 16 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 21 1 0 0 0 0 19 20 1 0 0 0 0 20 44 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 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 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 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 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 > ZINC03438702 $$$$ ZINC03452321 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -1.3598 3.2126 7.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 2.6535 6.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 1.6160 6.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 1.1006 4.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 1.6253 3.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 2.6716 3.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 3.1788 4.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 3.3361 2.2224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 1.1051 2.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 0.9014 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 1.1076 1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 0.4176 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 0.2425 -0.9970 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -0.3187 -2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -0.5234 -2.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -0.9309 -3.6991 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -1.0101 -4.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -0.6287 -3.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.5674 -3.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -1.4472 -5.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.2380 -6.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.3341 -7.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 1.4565 -8.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 2.0059 -8.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 1.4392 -7.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 0.3014 -7.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -0.2657 -6.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 0.2834 -7.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 1.4020 -7.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 1.9779 -8.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 -0.0304 4.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 4.0268 7.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 3.5881 7.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 2.4273 8.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 1.2083 7.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 3.9891 4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.8912 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.5475 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 1.1381 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 0.3032 -4.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -1.3555 -4.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -2.1140 -6.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -1.9713 -6.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -0.0852 -6.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 1.8940 -8.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 2.8731 -9.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 -1.1326 -6.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -0.1543 -6.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 1.8178 -8.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 2.8442 -8.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 0.3761 4.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -0.6449 5.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -0.6403 4.0471 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 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 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 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 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 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 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 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 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 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC03452321 $$$$ ZINC03455545 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -1.7283 -6.0427 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.5463 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -4.1028 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -4.2762 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 -3.7755 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -4.4435 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 -3.7371 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 -2.3601 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -1.6869 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -2.3931 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -1.7135 0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -0.3871 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 0.2372 0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 0.3202 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 2.0801 1.1704 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 2.6450 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 1.9089 1.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 2.6411 1.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 3.8873 1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 3.9280 1.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 5.0234 1.7979 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 5.0312 2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 6.2091 2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 7.2730 2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 7.1751 2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 6.0101 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 4.9360 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7330 5.8969 1.6847 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -6.2351 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -6.6002 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -6.3587 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -3.0197 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -4.5790 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -4.3936 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -4.6789 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -4.7557 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -3.2015 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 -5.5187 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 -4.2616 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 -1.8112 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 -0.6121 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -2.1969 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 0.2024 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -0.1102 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 5.1984 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 5.8346 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 6.2873 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 8.1844 3.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 8.0109 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 4.0261 1.3579 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 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 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 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 18 19 2 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 21 45 1 0 0 0 0 21 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > ZINC03455545 $$$$ ZINC03455680 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 0.9108 3.5472 3.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 4.2121 2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 5.5372 2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 6.1531 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 5.4133 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 4.0731 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 3.4856 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 2.0395 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 1.8261 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 1.1543 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 6.0706 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 7.3751 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 8.0571 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 9.2275 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 7.4486 1.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 5.3183 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 5.4876 -3.4450 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 4.5400 -4.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 3.9151 -4.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 3.3250 -5.9527 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 3.5286 -6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 4.3130 -5.9836 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 4.7694 -6.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 3.0124 -8.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 2.9950 -8.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 2.5117 -9.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 2.0446 -10.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 2.0588 -10.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 2.5352 -8.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 1.4706 -11.0336 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 3.5783 3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 4.0724 4.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 2.5098 3.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 6.0941 3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 3.5034 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 1.7762 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.7802 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 2.4568 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.0895 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 0.1083 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 1.3063 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 1.4176 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 7.8898 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 4.2642 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 5.7263 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 4.0772 -6.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 5.0480 -7.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 3.3596 -8.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 2.4976 -10.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 1.6670 -11.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 2.5421 -8.4003 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 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 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 10 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 18 22 1 0 0 0 0 18 19 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 24 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 23 47 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 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 29 51 1 0 0 0 0 M END > ZINC03455680 $$$$ ZINC03461177 -OEChem-08230709443D 48 50 0 1 0 0 0 0 0999 V2000 -1.8249 18.0773 2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 17.5369 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 16.5225 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 15.1870 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 14.2547 1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 14.6598 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 16.0030 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 16.9291 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 13.7193 1.9504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 12.3878 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 11.8341 1.1213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 10.4807 0.8755 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 9.7413 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 10.9699 1.8030 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 8.0071 0.9586 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 7.4294 0.2575 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2336 7.7333 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 8.0413 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 5.9267 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 5.3341 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 5.2414 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 3.8422 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 3.1579 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 1.7771 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.0755 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 1.7537 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 3.1349 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 0.9989 -1.4895 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9608 -0.2190 -1.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 1.5957 -2.1495 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1457 17.2562 3.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 18.5498 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 18.8111 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 18.3581 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 17.0645 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 14.8728 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 13.2119 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 16.3220 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 17.9727 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 13.9952 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 9.1282 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 7.7374 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 7.6942 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 5.7181 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 3.7052 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 1.2444 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 -0.0045 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 3.6641 -1.2772 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 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 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 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 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 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 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 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 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 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 44 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 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 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03461177 $$$$ ZINC03472424 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 2.0285 -0.5290 1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -0.2032 2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 1.1830 2.7102 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2542 1.9152 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 1.1632 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 1.5556 3.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 0.7707 4.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 1.1068 5.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 2.2401 6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 3.0291 5.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 2.6847 4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 2.5865 7.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 3.8742 7.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 4.7439 6.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 4.2335 8.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 6.0252 9.0483 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 6.1596 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 5.1702 11.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6621 5.6214 12.2353 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 6.9269 12.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 7.3117 11.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4166 8.5815 10.8687 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 7.8161 13.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2022 9.1886 13.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7257 10.0133 14.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 9.4832 15.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0480 8.1230 15.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 7.2861 14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5803 7.4673 17.0368 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 0.2159 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -0.5185 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -1.5166 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -0.9481 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 -0.2137 3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 0.8938 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 0.4311 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 2.1508 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -0.1082 3.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 0.4911 5.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 3.9113 6.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 3.2981 4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 1.8998 7.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 3.9161 8.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 3.7319 9.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1464 9.0478 10.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 9.1120 11.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8729 9.6041 12.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8066 11.0752 13.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5572 10.1333 16.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4569 6.2246 14.7357 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 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 14 2 0 0 0 0 13 15 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 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03472424 $$$$ ZINC03472429 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 -2.5555 0.5979 10.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 0.5491 8.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -0.5749 7.9475 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4568 -0.4365 7.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -1.9236 8.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -0.5450 6.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -0.3614 5.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 -0.3335 4.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -0.4900 4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -0.6799 5.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -0.7006 6.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -0.4622 2.8326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 0.3217 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 1.0736 2.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 0.2639 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 1.4245 -0.6005 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 1.1567 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 0.3250 -2.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 0.3779 -3.5381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 1.2533 -4.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 1.7790 -3.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 2.7262 -3.5619 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 1.6075 -5.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 2.7830 -6.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 3.1085 -7.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 2.2730 -8.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.1054 -7.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 0.7710 -6.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 0.0635 -8.9049 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 0.7842 9.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -0.3544 10.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.3987 10.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 0.3628 8.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 1.5015 8.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -1.9453 9.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 -2.7244 7.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -2.0621 8.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2401 5.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 -0.1898 3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -0.8063 5.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -0.8435 7.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -1.0070 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.7466 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 0.5336 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 3.6553 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 2.5789 -4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 3.4362 -5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 4.0180 -7.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 2.5327 -9.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -0.1377 -6.1182 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 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 14 2 0 0 0 0 13 15 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 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03472429 $$$$ ZINC03472514 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 3.5412 0.3665 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 1.0996 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 0.6505 -0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9783 -0.4351 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.0878 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 1.2784 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 2.6488 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 3.2260 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 2.4331 -2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 1.0620 -2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 0.4795 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -0.9096 -1.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -1.6133 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -1.0348 -3.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -3.1191 -2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -3.7665 -4.1714 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -5.4955 -3.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -6.0592 -2.7592 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 -7.3382 -2.8832 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -7.6695 -4.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -6.4994 -4.7564 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -6.3691 -6.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 -9.0412 -4.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 -9.2545 -5.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -10.5365 -6.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -11.6106 -5.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -11.4066 -4.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -10.1285 -3.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -12.7607 -3.1691 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 0.6864 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 0.5989 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -0.7082 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 0.8671 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.1743 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 2.1734 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 0.7679 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 0.6337 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 3.2703 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 4.2980 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 2.8866 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 0.4433 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -1.3659 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -3.4412 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -3.4963 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -6.2354 -6.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 -7.1634 -6.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -8.4172 -6.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 -10.7024 -7.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -12.6124 -6.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -9.9704 -2.6799 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 1 0 0 0 0 12 13 1 0 0 0 0 12 42 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 43 1 0 0 0 0 15 44 1 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03472514 $$$$ ZINC03472518 -OEChem-08230709443D 50 52 0 1 0 0 0 0 0999 V2000 -0.5633 -6.9288 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -6.2038 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -4.8602 1.3129 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0318 -4.2856 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 -5.1020 2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -4.0929 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -4.5756 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 -3.8722 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2151 -2.6835 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -2.1924 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -2.8997 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -2.4080 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 -1.0794 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 -0.3075 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -0.5528 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 1.2563 -0.0407 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 1.5921 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 0.7021 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 1.2913 -0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 2.5928 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 2.8254 -0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 4.0373 -0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 3.6156 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 4.9165 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 5.8666 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 5.5330 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 4.2448 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 3.2833 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6533 3.8359 -1.1506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -6.3186 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -7.0982 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 -7.8860 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -6.8140 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -6.0344 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -5.6570 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -4.1448 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -5.6766 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -5.5036 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4525 -4.2517 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 -2.1366 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 -1.2618 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -3.0235 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -0.8836 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -0.9304 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 4.3022 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 4.7469 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 5.1788 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 6.8731 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 6.2806 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 2.2775 -0.9186 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 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 1 0 0 0 0 12 13 1 0 0 0 0 12 42 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 43 1 0 0 0 0 15 44 1 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 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 49 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03472518 $$$$ ZINC03516835 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 8.2341 4.0435 4.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 3.6540 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 3.8397 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6387 3.4875 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 2.9329 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 2.7401 2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 3.1016 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 2.8955 4.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 3.8006 4.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 1.4335 4.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 2.5593 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 2.7770 -1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7041 3.3436 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 3.5335 -2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 3.6779 -0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 1.9558 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 0.1531 -0.3778 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -0.2776 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 0.5562 -0.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -0.0945 -0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -1.3834 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 -1.5403 -0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 -2.7143 -0.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -2.4626 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 -3.4979 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -4.5017 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -4.4843 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 -3.4618 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -2.4479 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 -1.1616 -2.5392 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7223 3.1715 4.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9765 4.8189 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4818 4.4218 5.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2343 4.2704 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 2.3106 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 3.1431 5.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 3.6516 5.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 4.8422 4.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 3.5530 3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 0.7887 4.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 1.2845 5.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 1.1859 3.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 2.5179 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 2.2333 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 2.3273 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 -3.0283 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 -2.6237 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -3.5132 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -5.3031 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -5.2728 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -3.4543 -2.0829 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 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 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 10 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 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 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 18 22 1 0 0 0 0 18 19 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 24 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 23 47 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC03516835 $$$$ ZINC03528784 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 6.5561 7.7873 1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 7.2811 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 8.1776 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 7.7172 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 6.3595 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 5.4569 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 5.9227 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 4.9466 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 4.0810 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 3.5971 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 4.3591 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 2.1093 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 1.7789 -0.0933 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 0.0180 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -0.7514 -0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -1.9875 -0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -2.0832 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -0.8016 -0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -0.4271 -0.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -3.3323 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 -4.5495 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -5.7108 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -5.6721 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -4.4696 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -3.3003 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 -6.9455 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 -7.1739 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -8.1223 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -6.8330 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 7.9157 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3722 7.0680 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 8.7445 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 9.2396 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 8.4197 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 6.0005 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 4.7046 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 5.3926 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 4.0365 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.4754 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 1.6406 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 1.7008 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -0.2318 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.1288 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -4.5816 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -6.6527 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 -4.4462 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 -2.3623 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -7.2540 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -8.0949 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 -6.3354 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -7.9596 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 -9.0434 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -8.2025 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -5.9945 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 -7.7540 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 -6.6702 1.4860 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 35 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 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 11 2 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 42 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 24 2 0 0 0 0 23 26 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 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 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 28 51 1 0 0 0 0 28 52 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 M END > ZINC03528784 $$$$ ZINC03528786 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 4.6681 1.1692 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 1.8150 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 3.0846 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 3.6806 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 3.0068 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 1.7342 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 1.1383 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 1.0512 0.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 1.7305 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 2.9412 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 0.9857 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 2.1677 0.3673 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 1.0573 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -0.2530 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3685 -0.7514 0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2562 0.2100 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5629 1.3979 0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0855 2.6559 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7241 0.0471 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2782 -1.1971 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6487 -1.3411 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4737 -0.2581 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9310 0.9767 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5620 1.1356 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9700 -0.4243 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5830 -0.0776 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3067 -1.8735 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5394 0.5097 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 0.6078 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 1.9397 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 0.4930 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 3.6115 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 4.6721 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 3.4711 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 0.1469 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 0.0893 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 0.4129 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 0.3081 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3591 3.0084 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8614 2.6739 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6354 -2.0443 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0787 -2.3023 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5804 1.8181 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1396 2.0999 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1773 -0.7429 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6652 -0.1978 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3431 0.9549 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8700 -2.1205 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3890 -1.9937 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9011 -2.5389 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2995 1.5421 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6217 0.3895 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1028 0.2627 2.7216 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 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 8 36 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 37 1 0 0 0 0 11 38 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 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 25 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC03528786 $$$$ ZINC03528790 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -2.2091 -4.4271 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 -3.5502 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 -4.0340 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 -3.2304 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 -1.9402 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 -1.4521 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -2.2551 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 -1.7619 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -0.4339 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 0.3276 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 0.1048 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 1.9099 -0.2246 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 2.2611 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.3825 0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 1.9806 0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 3.2778 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 3.4973 -0.1385 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 4.7009 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 4.3086 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 3.9475 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 4.9150 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 6.2392 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2141 6.6030 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 5.6462 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 7.2898 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6283 7.9792 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9702 6.6308 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 8.3261 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -4.9831 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -5.1257 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -3.8068 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8303 -5.0412 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6580 -3.6112 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1881 -1.3151 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -0.4460 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 -2.3758 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -0.3050 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -0.1828 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 5.1280 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 5.3173 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 2.9135 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8952 4.6375 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 7.6384 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 5.9315 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8249 7.2409 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4096 8.7391 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 8.4487 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9592 6.1396 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7515 7.3907 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 5.8925 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 8.7956 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1183 9.0860 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 7.8350 -1.9962 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 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 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 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 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 25 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC03528790 $$$$ ZINC03528791 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 1.2257 3.6258 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 2.1219 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 1.4016 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 0.0233 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -0.6392 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 0.0871 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.4652 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -2.0356 -0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -2.7050 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -2.0947 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -4.2118 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -4.8087 -0.6369 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -6.5476 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -7.1469 -0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -8.4221 -0.4786 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -8.7154 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -7.5238 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -7.3529 -1.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 -10.0705 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 -11.1696 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -12.4307 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 -12.6089 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 -11.5244 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 -10.2571 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3857 -13.9902 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 -14.3489 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -15.0025 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3817 -14.0218 -2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 3.9279 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 4.0422 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 3.9949 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 1.9176 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.5388 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 -0.4252 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 2.0307 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -2.5218 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -4.5903 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -4.5638 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 -7.4151 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -8.0177 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -11.0324 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -13.2814 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6866 -11.6702 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7326 -9.4114 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 -14.3264 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 -15.3481 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 -13.6278 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -14.7470 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 -16.0016 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 -14.9800 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1779 -13.3007 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 -15.0210 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8678 -13.7663 -3.2297 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 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 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 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 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 25 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC03528791 $$$$ ZINC03528800 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 -7.2374 -3.3516 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8019 -2.8938 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4442 -1.7947 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 -1.3725 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 -2.0526 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 -3.1598 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 -3.5738 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -4.0178 1.6224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 -1.6273 -0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 -0.3150 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 0.4889 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 0.1535 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 1.9534 -0.2892 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 2.2199 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 1.2980 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 1.8385 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 3.1390 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 3.4232 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 4.6526 -0.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 4.1145 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 3.6810 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1129 4.5971 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8490 5.9415 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 6.3770 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 5.4721 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 6.9357 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 7.6553 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 6.2024 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 7.9588 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4047 -4.0759 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 -3.8154 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8952 -2.4944 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 -1.2661 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 -0.5143 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -4.4318 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -2.2771 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -0.3108 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -0.1272 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 5.1141 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 5.2235 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 2.6314 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 4.2636 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 7.4278 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 5.8133 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 6.9264 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8470 8.3744 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 8.1777 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2711 5.6897 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 6.9215 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4601 5.4735 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8203 8.4812 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5816 8.6779 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7295 7.4462 -2.1510 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 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 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 39 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 26 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 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 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 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > ZINC03528800 $$$$ ZINC03528817 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 10.0390 15.1217 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0759 14.3378 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5089 13.8816 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5921 15.2334 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1773 13.1329 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8275 13.3010 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 12.2021 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5262 10.9188 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8897 10.7560 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7059 11.8635 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 9.7368 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0251 8.4937 -0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 7.7235 -0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 8.4269 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 9.7321 -0.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 10.8087 -0.8773 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 7.8031 -0.5492 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 6.0406 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 5.2846 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 5.8789 -0.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 3.9481 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 3.2304 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 3.7387 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 3.0282 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 1.8078 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 1.2986 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 2.0046 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 1.5016 1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 0.2393 1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 3.6653 -1.9165 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3837 14.4837 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6889 15.9932 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0181 15.4468 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5352 13.3231 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1588 14.7531 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8536 13.2436 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5712 15.5584 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2420 16.1049 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6184 14.6749 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 14.2945 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 12.3347 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 9.7655 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7605 11.7391 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 11.2712 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 11.4525 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 5.8980 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 5.6687 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 3.4831 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 4.6887 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 1.2537 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 0.3480 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 0.3164 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -0.5156 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -0.0456 2.3583 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 5 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 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 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 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 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 10 43 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 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 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 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 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 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 30 1 0 0 0 0 25 26 2 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 27 28 1 0 0 0 0 28 29 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 M END > ZINC03528817 $$$$ ZINC03528820 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 8.0381 7.6415 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 6.9237 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3105 6.1882 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7716 7.9486 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 5.9316 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 6.3693 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 5.4663 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 4.1085 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 3.6729 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 4.5870 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 3.1352 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 1.8343 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 1.2960 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 2.2200 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 3.4222 -0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 4.6531 -0.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 1.9572 -0.2848 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 0.1570 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -0.3086 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 0.4973 -0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 -1.6206 -0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -2.0433 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -1.3612 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 -1.7831 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 -2.8781 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 -3.5570 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -3.1427 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -4.0708 1.7238 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1933 6.9114 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8586 8.3591 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0970 8.1655 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 5.6768 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1310 6.9058 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4658 5.4581 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8305 8.4726 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5921 8.6662 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 7.4372 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 7.4202 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 5.8092 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 2.6231 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1319 4.2517 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 5.1131 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 5.2240 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -0.3069 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -0.1263 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 -2.2718 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8573 -0.5037 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2003 -1.2546 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 -3.2035 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 -4.4115 1.3407 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 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 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 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 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 1 0 0 0 0 M END > ZINC03528820 $$$$ ZINC03529232 -OEChem-08230709443D 53 55 0 0 0 0 0 0 0999 V2000 2.0961 1.4448 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 2.0035 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 1.3009 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 1.8087 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 3.0291 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 3.7365 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 3.2244 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 3.9372 -0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 5.2737 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 5.8715 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 6.0255 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 7.7891 -0.5484 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 8.4076 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 7.7005 -0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 8.4673 -0.4409 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 9.7117 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 9.7116 -0.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 10.7909 -0.8766 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5494 10.8908 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9123 10.7236 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7320 11.8284 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 13.0995 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8586 13.2720 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 12.1759 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1103 14.3015 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0764 15.0849 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5417 13.8406 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6291 15.1992 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 3.5257 -1.7141 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 0.8278 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 2.2646 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 0.8380 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 0.3514 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 1.2551 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 4.6857 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 3.4694 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 5.8809 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 5.6518 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 11.2537 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 11.4335 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3235 9.7317 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 11.7006 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 14.2668 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 12.3118 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4192 14.4454 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 15.9543 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0567 15.4133 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5658 13.2824 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1945 14.7100 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8845 13.2011 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 15.5275 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2819 16.0685 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6533 14.6410 -3.1150 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 29 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 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 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 39 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 25 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 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > ZINC03529232 $$$$ ZINC03531211 -OEChem-08230709443D 54 57 0 0 0 0 0 0 0999 V2000 -2.5549 3.8528 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 3.1331 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 1.7459 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 1.1870 1.7943 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 1.1054 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 1.8603 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 3.2687 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 3.9347 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 3.8921 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 3.1999 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 3.8600 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -0.3997 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -0.9942 -1.7330 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 -2.7313 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -3.3310 -0.2832 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -4.6047 -0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -4.8964 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -3.7058 -2.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -3.5341 -3.7631 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -6.2493 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -6.4084 -3.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 -7.6740 -4.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -8.7836 -3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -8.6326 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -7.3729 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -10.1627 -4.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -10.8493 -3.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -10.0533 -5.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -10.9858 -3.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 4.0315 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 3.2419 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 4.8057 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 1.1915 0.0186 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 4.5786 1.3851 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 4.9395 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 -0.7202 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -0.8097 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -3.4424 -4.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -4.2887 -4.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -5.5429 -4.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -7.7987 -5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -9.5028 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -7.2563 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -10.2629 -4.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -11.8468 -4.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -10.9272 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -9.5642 -5.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 -11.0508 -5.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -9.4670 -6.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -11.0637 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -11.9833 -3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -10.4967 -3.4166 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 12 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 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 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 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 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 13 39 1 0 0 0 0 14 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 17 18 2 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 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 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 27 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 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 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 29 49 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 30 54 1 0 0 0 0 M END > ZINC03531211 $$$$ ZINC03535608 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 -3.0524 -9.1383 4.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -8.3395 2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -8.9543 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -8.2253 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -6.8596 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -6.2473 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -6.9906 3.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -6.3355 4.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 -5.8964 5.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 -5.1133 4.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -6.0975 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -6.7510 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -8.1259 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -8.7007 -2.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 -8.8155 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 -4.6303 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 -3.6553 -0.5376 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -2.0290 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -1.7160 0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -0.4391 0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 0.1420 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 -0.8585 -0.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -0.7121 -0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 1.5965 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 2.0718 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 3.4291 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 4.3230 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 3.8541 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 2.4984 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 5.6599 -0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 6.0735 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 5.5489 -1.7166 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 5.6060 0.5548 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 -9.0164 4.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -10.1919 3.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -8.7842 5.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -10.0049 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -5.1975 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 -7.0452 5.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -5.1867 4.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -5.4225 6.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -6.7671 5.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 -5.4261 3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -4.6395 5.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -4.4037 3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -6.2210 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 -4.3739 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -4.4125 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -0.6532 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -1.4612 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 1.3771 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 3.7977 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 4.5525 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 2.1345 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 7.1620 -0.5592 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 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 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 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 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 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 24 1 0 0 0 0 22 23 1 0 0 0 0 23 49 1 0 0 0 0 23 50 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 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC03535608 $$$$ ZINC03543506 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -0.4390 0.4164 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 1.8436 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 2.1731 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 2.8374 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 3.1354 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 2.7790 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 2.1197 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 1.8143 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 1.1467 -1.8609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 1.7030 -3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 2.7375 -3.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 1.0398 -4.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 2.0212 -5.7435 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 1.0444 -6.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 -0.0769 -6.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -0.5238 -7.7128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 0.2791 -8.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3081 -8.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 2.3717 -8.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 0.1096 -10.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 0.8228 -11.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 0.6602 -12.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.2077 -12.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.9183 -11.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -0.7683 -10.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -2.0048 -12.0885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 1.7325 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 2.9921 -2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 0.1781 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -0.2814 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 0.3358 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 1.9242 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 2.5415 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 3.1210 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 3.6516 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 3.0168 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 0.2836 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 0.0400 -4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 0.9688 -4.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 2.1318 -9.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 2.7135 -9.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 1.5009 -10.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 1.2114 -13.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -0.3315 -13.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -1.3261 -9.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 1.2044 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 1.0833 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 3.5768 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 2.7079 -3.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 3.5890 -2.9324 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 27 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 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 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 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 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 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 26 1 0 0 0 0 25 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 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > ZINC03543506 $$$$ ZINC03544061 -OEChem-08230709443D 56 58 0 0 0 0 0 0 0999 V2000 -1.2900 1.5588 3.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 1.1555 2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 1.4714 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 1.9244 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 3.0917 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 3.7945 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 3.3345 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 2.1707 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 1.4626 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 0.2832 1.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -0.8749 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -0.9107 0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -2.1253 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -3.5015 1.4073 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 -4.7947 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -4.6882 3.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -5.8240 3.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -6.7274 3.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 -6.0959 2.3791 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -6.6541 1.7826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -8.1542 3.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -9.0732 2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -10.4033 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -10.8280 4.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -9.9222 5.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -8.5888 4.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 -10.4648 6.3543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 1.6696 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 1.4036 -2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 2.7233 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 2.6272 3.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 1.0026 4.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 1.3337 3.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 0.0870 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 2.5399 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 1.1841 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 0.9152 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 3.4536 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 4.7045 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 3.8857 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 0.2990 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -2.3586 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -1.9675 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -7.0944 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -7.3091 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -8.7433 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -11.1149 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -11.8706 4.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -7.8835 5.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 0.7458 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 2.3273 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 1.0411 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 0.6529 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 2.9128 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 2.3608 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 3.6470 -0.8422 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 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 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 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 15 19 1 0 0 0 0 15 16 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 21 1 0 0 0 0 19 20 1 0 0 0 0 20 44 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 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 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 30 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 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 > ZINC03544061 $$$$ ZINC03567498 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 -13.5978 0.0192 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9856 -0.3323 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3310 -1.7797 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5483 0.6043 1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4884 -0.1753 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9384 1.0563 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5685 1.2068 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7371 0.1132 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2986 -1.1279 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6699 -1.2636 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 0.2672 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3864 -0.6995 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 -0.2084 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 1.1022 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5678 1.4509 0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0827 2.7119 0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 2.2044 0.3708 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 1.0143 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 1.7511 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 2.9617 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 1.0648 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 1.7404 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 3.0133 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 3.6834 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 3.0869 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 1.8118 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 1.1380 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 1.0511 1.6131 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 2.2876 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1969 -0.6481 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6807 -0.0944 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3517 1.0503 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8949 -2.0301 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4139 -1.8933 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9301 -2.4470 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3023 1.6355 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6312 0.4907 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1122 0.3539 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5828 1.9019 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1404 2.1687 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6608 -1.9791 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1055 -2.2224 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3548 3.0661 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8580 2.7346 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 0.4424 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 0.3365 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 0.1030 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 3.4810 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 4.6741 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 3.6116 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 0.1473 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 2.4983 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 3.2041 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1018 1.9033 1.9102 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 5 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 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 42 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 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 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 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 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 47 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 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 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 M END > ZINC03567498 $$$$ ZINC03569360 -OEChem-08230709443D 55 58 0 0 0 0 0 0 0999 V2000 2.4511 6.6880 -4.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 5.8460 -3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 6.3900 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 5.6183 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 4.2878 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 3.7533 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 4.5351 -3.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 3.9641 -5.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 2.8465 -5.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 3.3989 -4.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 3.4830 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 4.0580 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 5.3981 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 5.9026 2.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 6.1302 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 2.0546 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 2.0116 0.0446 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 0.2743 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -0.6530 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -1.8125 -0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -1.6952 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -0.3618 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 0.2141 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -2.8203 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 -3.0759 -1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -4.0688 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -4.7858 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 -5.7913 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7557 -6.0905 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 -5.3800 -3.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 -4.3702 -2.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9224 -7.3586 -2.1446 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 7.1308 -5.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 7.4794 -4.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 6.0628 -5.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 7.4118 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 2.7330 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 4.7499 -5.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 2.0607 -4.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 2.4335 -6.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 3.2492 -5.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 2.6131 -4.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 4.1951 -4.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 2.9859 -5.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 3.4922 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 1.4853 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 1.6165 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 0.4361 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -0.3786 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 -3.7181 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -2.5414 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -4.5552 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 -6.3470 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 -5.6147 -4.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 -3.8156 -3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 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 24 1 0 0 0 0 22 23 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 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > ZINC03569360 $$$$ ZINC03569884 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -0.2385 4.2906 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 3.4866 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 2.1120 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 1.5366 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 2.3422 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 3.7227 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.7645 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 2.4430 0.6962 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 1.5657 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 3.8099 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 2.4170 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 1.3262 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 1.2978 4.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 2.3586 5.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 3.4619 4.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 3.4864 3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 4.6023 5.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 5.5619 4.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 4.5777 6.4384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 5.7077 7.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 6.7969 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 8.1102 7.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 8.4090 9.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 7.1696 9.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 6.3472 9.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 5.2309 8.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -0.1896 0.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 5.3641 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 3.9336 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 1.4872 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 4.3515 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 0.9660 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 0.4932 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 0.4433 5.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 2.3349 6.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 4.3391 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 3.8119 6.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 6.1174 6.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 6.5426 8.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 6.8729 6.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 8.0852 7.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 8.9090 7.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 9.1836 9.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 8.7809 9.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 7.4963 10.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 6.5489 10.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 6.9808 8.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 5.9038 9.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 4.4328 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 4.8297 8.9860 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 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 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 33 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 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 36 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 37 1 0 0 0 0 20 26 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 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 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 > ZINC03569884 $$$$ ZINC03646917 -OEChem-08230709443D 60 65 0 1 0 0 0 0 0999 V2000 8.4760 -1.4954 -2.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2715 -1.8973 -0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -1.0895 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9474 0.0651 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 0.8868 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 0.5643 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 -0.5916 2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2569 -1.4202 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 -2.5527 1.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 -0.9111 3.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -0.0135 4.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 2.1409 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8710 2.2440 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0517 2.0803 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 0.8723 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 0.7344 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 1.8182 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 3.0212 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 3.1571 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 4.5180 0.5315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9233 4.6507 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 4.5748 -0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2408 4.5605 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 3.3471 0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4568 3.7621 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3980 3.0169 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5128 5.1144 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 5.6900 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 3.1962 1.8881 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 5.5692 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 6.0424 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 5.5126 1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 5.9849 2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 6.9786 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 7.5046 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 7.0390 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 7.4358 2.6686 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.4356 0.0099 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 1.2456 -0.3257 -0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9601 -0.5190 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1094 -2.2256 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 -1.4351 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1340 0.3228 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 1.2114 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6676 -2.4256 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 0.9725 4.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 0.0567 3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 -0.3852 5.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 0.0332 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 3.8628 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 6.5922 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 5.8990 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 5.9370 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 4.7347 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 5.5758 3.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 8.2793 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 7.4493 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -0.3929 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -0.3954 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 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 44 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 45 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 46 1 0 0 0 0 10 11 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 24 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 50 1 0 0 0 0 16 40 1 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 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 30 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 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 M END > ZINC03646917 $$$$ ZINC03656750 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 4.3861 4.5320 6.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 4.4213 4.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 3.1884 4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 3.0870 3.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 4.2184 2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 5.4504 3.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 5.5527 4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 6.6830 2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4209 4.0890 0.9442 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0212 2.8011 0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1789 5.2839 0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3036 4.1012 -0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 5.1779 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8779 6.4000 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 7.4653 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 7.3173 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 6.0933 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 5.0263 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 5.9028 0.2502 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 5.8477 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 5.6373 -1.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 5.6224 -2.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 5.4090 -3.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 5.4324 -4.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 5.6517 -5.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 5.8638 -5.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 5.8483 -3.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 6.0636 -2.9467 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 8.3670 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 1.7430 2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 4.4148 6.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9072 5.5094 6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 3.7518 6.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 2.3045 4.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 6.5159 4.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 6.9722 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9818 7.4961 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9898 6.4720 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 3.3619 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9170 6.5181 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 8.4144 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 4.0778 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 5.2313 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 5.2714 -5.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 5.6612 -6.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 6.0407 -5.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 8.9222 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 1.2752 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 1.1079 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2344 1.8736 1.3077 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 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 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 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 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 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 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 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 27 28 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03656750 $$$$ ZINC03681605 -OEChem-08230709443D 60 63 0 1 0 0 0 0 0999 V2000 -0.0102 0.0801 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.3827 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -0.3393 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 0.5286 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 1.8795 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 2.7146 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 2.2006 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 0.8505 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 0.0145 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 3.1120 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4591 2.6193 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 3.5158 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 4.8728 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 5.3808 0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 4.3386 -0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 5.6822 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 6.7583 2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6008 7.5133 3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 7.2008 4.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 6.1322 4.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 5.3713 3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 5.7479 6.3889 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 2.6531 2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 3.1065 3.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 1.3267 2.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 0.4427 3.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0824 0.9588 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 0.0587 4.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 -0.8645 5.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 -2.1281 4.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4130 -1.7441 3.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 -0.8209 2.3395 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5626 -0.5473 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7293 -1.4975 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 0.0491 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -0.5791 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 1.0999 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 -1.4025 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 0.6805 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -0.9985 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -0.6690 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.2819 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 3.7693 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 0.4490 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -1.0402 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 6.3221 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6879 7.0011 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2787 8.3479 3.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 7.7927 5.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 4.5375 3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 0.9574 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 0.9589 4.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 -0.4574 3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -1.1381 5.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -0.3484 5.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 -2.6442 3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 -2.7858 5.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -2.6443 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2301 -1.2280 3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9963 -2.3096 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 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 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 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 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 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 14 46 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 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 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 26 32 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 60 1 0 0 0 0 M END > ZINC03681605 $$$$ ZINC03768202 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 0.3109 0.0639 -8.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 -0.0340 -7.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 1.2437 -6.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 1.3304 -5.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 2.5406 -4.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 2.6260 -3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 1.5065 -2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 0.3005 -3.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 0.2086 -4.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 1.6188 -1.2996 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.9979 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 0.6425 -1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 1.1457 -0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 1.8651 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.2524 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 3.9657 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 3.2991 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 1.9078 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.1925 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 1.0580 0.1610 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 1.2026 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 1.8554 2.8078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 1.8825 4.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 2.5441 5.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 2.4649 6.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0066 1.7384 6.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 1.0787 5.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 1.1524 4.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 0.4924 2.8105 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 4.0030 0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 0.7911 -9.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 -0.9107 -9.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.3811 -8.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 -0.3512 -7.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -0.7612 -6.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 3.4154 -5.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 3.5679 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -0.5714 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.7348 -5.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 0.3698 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 3.7747 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 5.0443 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 0.1138 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 3.1182 5.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 2.9796 7.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4092 1.6887 7.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 0.5092 5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 4.2473 -0.5672 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 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 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 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 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 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 28 29 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC03768202 $$$$ ZINC03816117 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -7.4529 -2.9643 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2495 -2.3191 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2162 -0.9375 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3948 -0.2026 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6011 -0.8440 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6370 -2.2298 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9329 -2.9215 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9692 -4.3079 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1743 -4.9482 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3537 -4.2138 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3204 -2.8319 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1170 -2.1869 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5736 -4.8650 0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6031 -6.2170 0.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1480 -6.5519 2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5940 -8.0274 2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1533 -8.0679 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5014 -6.8719 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9947 -0.2854 -0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 0.8202 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 1.1963 -2.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 1.5752 -1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 1.1462 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 1.8552 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 2.9932 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 3.4218 -2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 2.7215 -2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 3.2640 -3.2037 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 1.4016 -0.2312 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2024 0.4033 0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 2.0237 -0.3293 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.4783 -4.0380 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 -2.8877 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3661 0.8714 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5172 -0.2729 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0536 -4.8793 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2025 -6.0217 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2379 -2.2633 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0916 -1.1134 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4001 -4.3574 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3746 -6.4630 2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0003 -5.9157 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3717 -8.2743 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7449 -8.7029 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2376 -7.9570 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8729 -9.0011 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2698 -6.1708 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9266 -7.2219 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -0.6287 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 0.2607 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 3.5467 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 4.3084 -3.0539 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 19 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 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 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 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 38 1 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 18 1 0 0 0 0 14 15 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 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 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 27 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 29 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 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03816117 $$$$ ZINC03855113 -OEChem-08230709443D 58 62 0 0 0 0 0 0 0999 V2000 -5.2905 2.6486 2.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 1.6793 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0788 0.2616 2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 -0.7474 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 -2.0661 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6196 -2.3906 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -1.3968 3.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 -0.0712 3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 0.8998 4.1315 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 2.0010 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 3.3401 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 4.0818 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 5.3683 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 5.5893 -0.2209 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.9419 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 3.4383 0.7373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 2.0120 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 1.8415 2.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.3519 2.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -0.2656 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 -0.0951 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 1.3945 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 3.4735 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 4.2271 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6375 3.6607 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7844 2.3423 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6625 1.5835 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 2.1466 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8314 0.2498 -1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0628 -0.1760 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2381 -1.3327 -1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2183 0.7921 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0192 1.7752 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 3.6827 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9003 2.3995 3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 -0.4966 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 -2.8474 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8318 -3.4246 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5442 -1.6563 4.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 1.2976 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 6.0825 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 1.5123 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 2.3412 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 2.2814 3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 -0.1478 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 0.2304 3.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -1.3268 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 0.2341 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -0.5948 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -0.5350 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 1.5160 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 1.8942 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2682 5.2548 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5074 4.2460 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 1.5611 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 -0.3575 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1445 0.2511 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2822 1.2835 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 10 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 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 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 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 41 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 17 22 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 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 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 33 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > ZINC03855113 $$$$ ZINC03855177 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 -5.2366 9.1734 -6.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 9.5895 -5.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 9.8164 -4.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 10.2325 -3.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 10.4497 -2.3099 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 11.6426 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 12.9202 -2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 13.9221 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 13.6602 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 12.3974 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 11.3717 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 10.0565 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 9.5134 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 7.8260 -1.6455 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 7.2311 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 5.7667 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 5.2225 0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 3.8857 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 3.1525 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.7921 0.0005 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 -1.2154 1.7566 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 3.1303 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 4.3987 0.0486 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 14.9530 1.3338 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 14.5882 2.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 16.1745 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 14.9379 1.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 8.2512 -5.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 9.9607 -6.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2070 9.0117 -7.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 10.5116 -6.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 8.8022 -5.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 8.8942 -3.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 10.6036 -4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 11.1546 -4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 9.4452 -3.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 13.1306 -3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 14.9168 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 12.2003 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 7.3715 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 7.7917 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 3.6773 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 1.2562 -0.0114 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 -2.1490 1.2137 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 14.2859 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6005 15.5811 2.2921 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 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 40 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 15 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 24 1 0 0 0 0 16 17 2 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 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC03855177 $$$$ ZINC03857515 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -5.7996 3.6511 -5.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 2.8890 -5.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 3.3966 -4.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 2.8237 -3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 3.2685 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 2.6870 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 1.6571 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 1.2162 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 1.7942 -4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 1.0660 -1.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -0.1302 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -0.7015 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.7219 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -1.9500 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -2.5851 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -3.8598 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -4.0856 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -2.9758 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -2.0572 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -0.7857 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.4171 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 0.8372 3.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 1.7256 2.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 1.3559 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 0.1038 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 2.9588 3.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 0.0468 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.3799 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.2251 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.7067 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 3.2645 -2.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 3.5217 -5.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 4.7107 -5.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 3.2640 -6.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 3.0185 -6.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 1.8295 -5.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 4.0700 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 3.0332 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.4180 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 1.4483 -5.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -2.4153 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -4.5460 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -4.9836 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -2.8461 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -1.1100 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 1.1254 4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 2.0478 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -0.1839 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 2.9811 4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 3.5624 -2.1625 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 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 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 2 0 0 0 0 13 27 1 0 0 0 0 14 15 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 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 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 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC03857515 $$$$ ZINC03857905 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -0.0889 -3.0934 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -2.0600 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -0.7524 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 -0.1369 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -1.1700 -2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -2.3062 -1.4612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -3.5658 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -3.7954 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -5.0373 -3.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -6.0524 -3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -5.8219 -2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -4.5821 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -7.2734 -3.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 -1.0417 -3.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 1.2271 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 1.9193 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 1.2264 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 0.0185 -0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 1.9576 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 3.2586 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 3.9784 -0.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 3.3781 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 4.0219 -1.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 5.3662 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 5.8941 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 7.2600 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 8.1055 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 7.5789 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 6.2128 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 9.4507 -1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 9.9236 -2.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 4.1203 0.7386 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -3.5182 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -3.8844 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -2.6250 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -0.2519 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -3.0039 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 -5.2175 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -6.6124 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -4.4030 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -7.3666 -4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.8362 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -1.9718 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.2243 -4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 1.7271 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 5.2362 -2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 7.6705 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 8.2376 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 5.8029 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0663 9.5077 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 11.0117 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 9.6121 -3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 3.0438 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 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 12 2 0 0 0 0 7 8 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 38 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 39 1 0 0 0 0 12 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 16 2 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 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 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC03857905 $$$$ ZINC03857994 -OEChem-08230709443D 49 51 0 0 0 0 0 0 0999 V2000 -6.2190 3.7657 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 2.5630 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3884 1.3293 -0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6054 0.7877 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2818 -0.1740 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 0.6735 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 1.1926 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 0.5562 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -0.6253 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -1.1522 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 -0.4972 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -2.2939 -2.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 -1.2858 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -0.5643 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 0.8536 -2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 1.4265 -2.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 1.4935 -2.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 0.8982 -2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -0.4043 -2.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -1.1754 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -2.3381 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -0.9523 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -1.5976 -3.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -2.1317 -3.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 -2.0344 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 -1.3958 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 -0.8554 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 -2.5628 -2.0745 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 1.8338 -2.8876 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 3.6823 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9891 3.7880 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 4.6836 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4310 2.6463 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 2.5407 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 1.6043 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3470 0.2534 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5998 -0.9906 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5403 0.3603 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1874 -0.5769 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 2.1021 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 0.9619 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 -0.8941 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 -3.0988 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -2.3528 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -1.6782 -4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -2.6302 -4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -1.3205 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 -0.3573 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 3.0734 -3.1776 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 3 6 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 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC03857994 $$$$ ZINC03857995 -OEChem-08230709443D 49 51 0 0 0 0 0 0 0999 V2000 -3.7669 2.0100 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 1.7621 -3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 3.0246 -3.8699 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 3.8765 -4.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 3.4857 -6.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 3.4136 -3.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 2.5989 -2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 2.9663 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 4.1743 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 5.0018 -2.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 4.6150 -3.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 6.1697 -3.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 4.5584 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 3.6448 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 3.9423 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 5.0076 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 3.0111 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 1.8584 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 1.5016 -1.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 2.3355 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 2.0160 -2.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 0.2474 -2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 0.1167 -3.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -1.1205 -4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -2.2284 -3.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -2.0991 -2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -0.8644 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 -3.4369 -4.1212 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 0.7106 -0.6554 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 1.0706 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 2.4131 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 2.7227 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.3589 -4.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 1.0493 -3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 3.7458 -4.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 4.9195 -4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 2.4427 -6.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 4.1195 -7.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 3.6164 -6.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 1.6694 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 2.3287 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 5.2431 -4.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 6.0881 -4.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 5.5640 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 0.9814 -4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -1.2233 -5.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -2.9642 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.7638 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 1.4487 0.2077 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 3 6 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 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC03857995 $$$$ ZINC03858067 -OEChem-08230709443D 49 51 0 0 0 0 0 0 0999 V2000 4.8768 -0.0610 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 0.2236 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -0.4711 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -1.8350 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -1.7835 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 0.1629 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 1.4631 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 2.0968 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.4429 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 0.1295 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -0.4998 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -0.5120 -0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 2.1006 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 3.3883 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 4.0282 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 3.4340 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 5.2775 -1.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 5.9394 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 5.4291 -0.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 4.1792 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 3.7228 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 6.2132 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 6.1662 -1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 6.9399 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 7.7613 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 7.8113 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 7.0353 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 7.0801 1.2627 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 7.5760 -2.1466 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 0.4559 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 0.2923 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -1.1339 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -0.1297 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 1.2964 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -2.3519 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 -2.3697 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -2.7983 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -1.2667 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -1.2488 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 1.9694 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 3.1026 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -1.5055 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -0.3760 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 1.5987 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 5.5249 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 6.9028 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8955 8.3649 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 8.4536 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 7.7014 -2.6420 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 3 6 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 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 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 27 28 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC03858067 $$$$ ZINC03859417 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 -0.3332 6.9533 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 5.9846 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 6.4546 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 5.5828 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 4.2130 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 3.7485 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 4.6237 -0.2822 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 -0.0206 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 -0.0226 1.7831 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.5438 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 1.9691 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 1.6751 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 1.0897 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 0.8026 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 1.0952 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 1.6758 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 0.0612 -0.4087 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4777 -0.6125 -1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6808 -0.6063 0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5488 1.2902 -0.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 2.0671 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 3.3445 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 1.0936 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 2.2917 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 6.1152 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 7.1286 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 6.5360 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 7.8958 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 7.5169 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 4.2486 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 1.9027 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 0.8580 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 0.8685 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 1.9039 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 2.2132 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4942 1.0872 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 3.1992 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 0.1445 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 1.5126 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 0.9300 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 2.9828 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 2.7116 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 1.3406 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 6.1749 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 7.1083 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 5.4474 1.2044 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 28 1 0 0 0 0 5 25 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 33 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 24 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 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 2 0 0 0 0 20 22 2 0 0 0 0 20 23 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 26 1 0 0 0 0 24 27 1 0 0 0 0 25 40 1 0 0 0 0 26 41 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 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC03859417 $$$$ ZINC03866719 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 4.1597 -3.6334 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -3.0726 -2.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.7520 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 -0.6237 -2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.6551 -3.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 -1.7222 -0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -0.4984 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 0.3185 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 1.4918 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.4836 0.8729 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -0.0932 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 -0.7070 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -1.8810 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -1.8599 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -3.0453 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -4.2574 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -4.2835 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -3.1034 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -5.4237 -3.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -5.3267 -4.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -6.7299 -5.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -0.0837 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.4112 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 -1.7879 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -0.8491 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 0.4798 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 0.8625 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 1.4160 -0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3351 0.9735 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 1.7646 -1.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 -0.5078 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -1.2108 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -3.8421 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -4.5543 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 -2.9034 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -3.7734 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -2.9275 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 0.3220 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -1.2784 -3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 -1.0671 -4.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 0.3575 -3.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -2.5487 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 2.2433 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.9171 -2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -3.0301 -4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -5.2292 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -3.1246 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 -4.8292 -4.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -4.7507 -4.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -7.2274 -4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -7.3059 -4.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -6.6559 -6.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -2.1447 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 -2.8157 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 1.8900 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 2.3670 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2857 -0.8397 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6437 -0.7124 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 11 1 0 0 0 0 7 8 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 9 43 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 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 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 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 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 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 32 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > ZINC03866719 $$$$ ZINC03866966 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 0.0987 -0.8130 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 0.4740 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 0.7168 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 -0.3270 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -1.6214 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -1.8608 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.6795 0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -3.9305 1.3840 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -4.7491 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -4.4338 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -3.2420 2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.8262 3.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -2.2819 4.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -2.1607 5.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -2.5879 5.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -3.1249 3.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -1.5868 6.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -0.7309 7.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -0.1170 6.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.2811 5.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 0.6296 7.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 1.2437 6.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 2.5804 5.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 3.2217 5.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 3.4578 6.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 2.1212 6.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 1.4798 7.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.0227 0.2376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.9990 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 1.2912 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 1.7230 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -2.8655 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -2.6812 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -2.9246 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -1.9542 4.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -2.4979 5.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 -3.4553 3.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -1.8514 7.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -0.4979 8.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 0.7603 8.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 0.5802 5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 3.2439 6.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 2.4122 5.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 2.5582 4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 4.1740 4.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5759 3.9147 5.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 4.1213 6.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 1.4576 5.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0383 2.2894 7.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 0.5275 7.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7277 2.1433 8.2729 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 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 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 10 2 0 0 0 0 8 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 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 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 27 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 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 > ZINC03866966 $$$$ ZINC03890930 -OEChem-08230709443D 48 52 0 0 0 0 0 0 0999 V2000 3.5177 3.1534 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 3.7618 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 4.1773 1.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 3.3755 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 2.0617 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 1.4997 2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 2.2309 2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 3.5352 2.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 4.1154 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 5.4481 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 5.4262 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 6.5631 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 7.6916 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 7.7245 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 6.5970 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 8.9497 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 10.0712 0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 10.1644 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 10.0301 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 10.1885 0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 10.4166 -0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 10.4137 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 10.6817 -2.6010 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 9.7581 2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 9.3411 3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 9.2054 4.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 9.5193 4.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 9.8767 3.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 10.1668 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 8.7702 6.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 2.8443 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 2.2872 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 3.8953 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 4.6280 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 3.0199 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 1.4822 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 0.4797 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 1.7779 3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 4.1040 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 6.5510 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 8.5667 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 6.6164 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 8.9141 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 12.0822 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 9.1541 3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 9.6450 6.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 8.2531 6.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 8.0976 5.9919 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 11 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 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 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 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 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 45 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 28 29 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC03890930 $$$$ ZINC03970234 -OEChem-08230709443D 48 51 0 0 0 0 0 0 0999 V2000 -3.3045 -2.3489 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -0.8462 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 -0.2180 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8714 -0.9502 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0663 -0.2865 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 1.1106 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 1.8483 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 1.2000 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 1.8811 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 1.2382 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -0.0906 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 1.9762 0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 3.3448 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 4.0501 -0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 6.8318 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 5.4127 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 6.0541 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 5.2871 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 5.8427 -0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 3.9513 -0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 6.1934 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 6.4139 -2.0626 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 7.3316 -1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 7.7045 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 8.4191 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 8.7733 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 8.4083 -3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 7.6887 -3.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 9.6770 -1.8342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2268 -0.9941 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4435 -0.2448 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 -2.7211 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -2.7724 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -2.6402 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 -2.0299 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0660 1.6126 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 2.9271 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.5250 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 7.1321 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 7.1691 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 5.6496 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 7.4322 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 8.7051 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 8.6862 -4.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 7.4036 -4.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2918 -0.9292 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4755 0.3752 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4912 0.3913 -0.8220 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 11 2 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 35 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 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 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 38 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 39 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 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 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 30 31 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > ZINC03970234 $$$$ ZINC03970235 -OEChem-08230709443D 49 53 0 0 0 0 0 0 0999 V2000 0.7681 10.0450 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 9.3244 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 10.0621 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 9.4420 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 8.0408 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 7.3452 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 6.0290 -0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 5.3551 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 5.9521 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 7.2888 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 7.9623 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 3.9684 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 3.3182 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 1.9622 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 3.4558 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0472 1.2937 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 1.9946 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1437 3.4106 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1732 4.0682 -0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 4.0199 -0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -0.2102 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -0.7081 -2.1515 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -2.4603 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 -3.3866 -2.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 -4.7060 -2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 -5.7965 -3.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0729 -7.0863 -3.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 -7.3689 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1580 -6.3262 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 -5.0318 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1285 -3.4302 -0.4713 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0797 8.0897 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 10.2164 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 11.0015 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 9.4383 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 11.1411 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 10.0251 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 7.4044 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 3.4581 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1522 1.4860 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9856 -0.5892 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -0.6193 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9795 -5.6109 -4.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0566 -7.9012 -3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 -8.3924 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 -6.5298 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 8.2675 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8315 7.4963 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 9.0438 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 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 32 1 0 0 0 0 7 8 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 10 11 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 40 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 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 23 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > ZINC03970235 $$$$ ZINC03970300 -OEChem-08230709443D 49 53 0 0 0 0 0 0 0999 V2000 2.3811 1.4299 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 2.0926 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.4017 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0042 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -0.6730 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 0.0679 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -2.1358 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -2.7812 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -2.0222 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -0.7098 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -2.6658 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 -2.8957 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -2.3078 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -4.2400 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -4.9602 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 -6.2568 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -7.0124 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -8.4179 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 -9.1318 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 -8.4422 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -7.0659 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -6.3442 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 -4.9895 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0128 -6.1520 -0.1670 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -10.4431 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -10.6211 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -9.4278 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -9.2285 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -10.5742 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -11.6540 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -11.9372 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 2.0019 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 3.1723 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 1.9313 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -0.4361 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -3.8599 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 -3.6537 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -4.7089 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -6.7789 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -8.9874 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 -4.5322 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -8.8734 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -8.4999 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -10.4975 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -10.8382 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -11.3089 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -12.5672 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -12.4378 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -12.5691 1.2501 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 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 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 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 36 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 37 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 16 2 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 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 25 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 24 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > ZINC03970300 $$$$ ZINC03972029 -OEChem-08230709443D 55 58 0 1 0 0 0 0 0999 V2000 -8.5862 -0.4134 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7344 0.3572 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6439 1.7366 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4052 2.3488 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2520 1.5781 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3455 0.1938 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 2.1779 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 1.3218 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 2.1711 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 1.2544 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 2.0476 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3829 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 1.2082 -0.6776 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 0.0293 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4117 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 2.0907 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.8266 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.7085 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -0.3329 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -1.0237 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -0.6437 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 -1.0133 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 -0.3203 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8972 2.5733 0.0674 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6829 3.5776 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5107 2.6306 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0074 3.0812 -2.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7329 2.0748 -1.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9656 1.6818 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9971 1.1529 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9296 1.9403 0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6595 -1.4909 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7035 -0.1195 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3350 3.4265 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4491 -0.4085 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9096 0.6975 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 0.6878 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 2.7953 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 2.8050 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 0.6301 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 0.6205 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -0.5571 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.7574 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 1.9615 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -1.7826 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 0.7475 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -0.6569 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 -2.1046 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -0.7250 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 -2.0940 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -0.7070 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -0.6354 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 0.7603 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3630 1.9731 -1.9260 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 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 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 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 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 10 1 0 0 0 0 9 39 1 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 10 42 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 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 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 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > ZINC03972029 $$$$ ZINC03980071 -OEChem-08230709443D 49 53 0 0 0 0 0 0 0999 V2000 -7.2877 4.9680 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9844 5.7247 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 7.1173 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 7.8524 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 7.1917 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 7.8788 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 7.1645 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 7.6286 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 5.7966 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 5.1385 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 3.8029 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 3.1455 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 0.2171 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 1.7804 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 1.8060 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 1.2013 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 3.1433 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 1.0682 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 0.7720 1.6778 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5441 -0.0475 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 -0.5171 2.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 -1.1292 1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5755 -1.6746 2.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 -2.2671 2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 -2.3527 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8659 -1.8290 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 -1.2345 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -0.4587 -0.2009 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 5.0978 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 5.7235 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8139 5.0276 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 9.3854 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5929 4.7809 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0532 5.5577 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1596 4.0183 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 7.6264 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 8.9315 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 0.1156 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 1.6842 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -1.6245 3.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4410 -2.6763 2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -2.8229 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 -1.8881 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 3.9477 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 9.7439 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 9.7312 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 9.7709 -0.4357 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 32 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 31 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 1 0 0 0 0 7 9 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 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 39 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 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 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 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 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 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 M END > ZINC03980071 $$$$ ZINC03983185 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -0.4852 8.5088 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 7.8193 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 8.5191 -0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 9.9157 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 10.8087 -0.6557 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 12.1553 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 10.4237 0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 10.2898 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 9.2577 -2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 8.8464 -3.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 9.4755 -4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 10.5122 -4.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 10.9188 -3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 8.9639 -5.8857 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 6.3494 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 5.7083 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 4.3345 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 3.5865 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 4.2203 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 5.5941 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 1.5152 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 2.1185 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 0.0082 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -0.5152 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -1.7720 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -1.3509 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -0.5232 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 8.7408 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 9.4315 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 7.8529 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 10.3595 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 8.7696 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 8.0371 -3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 11.0034 -5.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 11.7278 -3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 6.2887 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 3.8382 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 3.6356 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 6.0861 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 1.7129 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.3654 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 0.2307 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -0.7839 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -2.6298 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -1.9881 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -2.2295 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 -0.7400 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.1553 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 0.3090 2.0885 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 15 1 0 0 0 0 3 4 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 7 2 0 0 0 0 5 8 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 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 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 35 1 0 0 0 0 13 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 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 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 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 > ZINC03983185 $$$$ ZINC03992990 -OEChem-08230709443D 47 49 0 0 0 0 0 0 0999 V2000 9.5160 -3.0446 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0528 -2.8561 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5876 -3.0511 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 -2.8792 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 -2.5095 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 -2.3191 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1783 -2.4880 -2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -2.2897 -0.6200 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -0.5678 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 0.0457 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 1.4262 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 1.9963 0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 2.1067 0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 3.4416 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 4.1520 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 3.5201 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 2.1867 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 1.4625 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 0.1597 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -0.7342 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -0.3129 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 0.8851 -0.8323 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 1.2625 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 2.7265 -2.3484 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 0.4873 -1.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 0.8975 -2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 -0.1352 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 0.2218 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6966 -4.0807 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8030 -2.3858 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1069 -2.8036 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2731 -3.3385 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 -3.0317 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -2.0356 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 -2.3365 -3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 3.9369 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 5.2086 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 4.0867 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 1.6891 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -1.6577 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 1.4411 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -0.3422 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 1.8592 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 0.9879 -3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 -1.1696 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 1.2562 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3761 -0.5182 -1.1736 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 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 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 11 13 1 0 0 0 0 13 18 1 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 2 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 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 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 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03992990 $$$$ ZINC04000583 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -0.4852 8.5088 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 7.8193 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 8.5191 -0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 9.9157 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 10.8087 -0.6557 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 12.1553 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 10.4237 0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 10.2898 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 9.2577 -2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6368 8.8471 -3.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 9.4761 -4.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 10.5123 -4.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 10.9187 -3.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 8.9192 -6.0148 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 6.3494 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 5.7083 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 4.3345 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 3.5865 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 4.2203 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 5.5941 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.1925 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 1.5152 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 2.1185 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 0.0082 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -0.5152 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -1.7720 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -1.3509 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -0.5232 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 8.7408 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 9.4315 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 7.8529 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 10.3595 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 8.7694 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3511 8.0378 -3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 11.0035 -5.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 11.7275 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 6.2887 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 3.8382 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 3.6356 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 6.0861 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 1.7129 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.3654 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 0.2307 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -0.7839 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -2.6298 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -1.9881 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -2.2295 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 -0.7400 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.1553 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 0.3090 2.0885 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 15 1 0 0 0 0 3 4 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 7 2 0 0 0 0 5 8 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 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 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 35 1 0 0 0 0 13 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 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 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 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 > ZINC04000583 $$$$ ZINC04118883 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 5.8965 -0.0776 -4.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -0.6957 -4.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 -2.0901 -4.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 -2.8521 -4.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 -2.2206 -5.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -0.8338 -5.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9584 -5.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -2.7549 -3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -2.0490 -2.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -2.6854 -2.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 -1.9351 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -2.5400 -1.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.8178 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -0.4907 -0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 0.1143 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -0.6079 -1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.4920 -1.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 2.0915 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 3.6133 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 4.1410 -2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 3.4651 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 1.9475 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 -2.4462 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -3.8419 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -4.5483 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -5.9250 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -6.6018 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 -5.8997 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -4.5225 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 -7.9489 0.4614 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 1.0006 -4.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 -0.1019 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 -3.9306 -4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 -0.3441 -5.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -3.1850 -5.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -3.8292 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -3.6531 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 1.8324 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 1.7111 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 3.8736 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 4.0596 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 5.2196 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 3.9150 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 3.7231 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 3.8048 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 1.4626 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 1.6893 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -1.9203 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -4.0212 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -6.4745 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -6.4294 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -3.9753 -0.1010 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 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 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 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 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 10 11 1 0 0 0 0 10 37 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 23 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 22 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 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 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 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 30 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > ZINC04118883 $$$$ ZINC04179376 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 3.5194 7.3282 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 7.9168 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 7.2220 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 5.9349 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 5.3487 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 6.0469 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 5.2310 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 5.9027 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 5.2199 0.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 5.8664 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 7.1962 0.3485 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 7.8786 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 7.2319 0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 9.2586 0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 9.8054 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 11.2449 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 11.0694 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 9.7670 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 5.1573 0.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 3.7603 0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 3.1010 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7626 1.6436 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9475 0.9131 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8973 -0.4514 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6760 -1.0992 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -0.3864 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 0.9827 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 1.6828 0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3702 -1.3591 1.4534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 7.8720 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 8.9193 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 7.6806 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 4.3482 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 5.5918 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 4.2710 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 9.8248 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 9.2264 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 11.6122 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 11.9135 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 10.9774 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 11.9111 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 9.0351 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 9.9681 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5904 5.6264 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 3.6202 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9013 1.4150 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6449 -2.1672 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -0.8984 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 1.9477 1.8124 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 8 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 10 11 1 0 0 0 0 10 19 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 18 1 0 0 0 0 14 15 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 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 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 45 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 29 1 0 0 0 0 25 26 2 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 27 28 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC04179376 $$$$ ZINC04179942 -OEChem-08230709443D 54 56 0 1 0 0 0 0 0999 V2000 -2.3897 1.5474 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 1.9412 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 1.5906 0.0355 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7522 2.0530 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 0.0712 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -0.2760 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 0.2969 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 1.8097 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 2.0898 0.0651 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1968 3.4512 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 4.3502 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 5.6988 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 6.1650 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 5.2865 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 3.9199 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 2.9759 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 3.3993 3.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 2.4870 4.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 2.9133 5.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 1.8239 6.2695 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 4.1971 5.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 5.2115 5.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 4.9090 3.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 5.9137 3.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 7.2180 3.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 7.5218 4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 6.5226 5.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 7.6132 1.2552 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9525 8.0264 2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 8.3916 0.5724 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8426 2.0193 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 0.4642 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 1.8781 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 1.3995 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 3.0134 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -0.3928 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -0.2971 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -1.3591 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 0.1545 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -0.1636 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 0.0892 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 2.2187 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 2.2711 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 3.9948 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 6.3943 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 5.6550 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 1.9317 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 1.5485 3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 4.4176 6.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9196 3.8899 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 5.6797 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 8.0011 3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 8.5414 5.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 6.7603 6.3388 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 3 9 1 0 0 0 0 3 5 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 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 9 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 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 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 46 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 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 49 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 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04179942 $$$$ ZINC04251975 -OEChem-08230709443D 46 49 0 1 0 0 0 0 0999 V2000 2.8688 0.0004 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 1.4793 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 2.3684 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 3.9414 0.0090 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 3.3588 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.9592 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 1.2147 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8825 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -0.3245 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 3.2398 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 3.9466 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 3.9431 0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4769 4.8545 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 4.2990 -1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 2.8535 0.7702 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 3.9487 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1797 5.1937 0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 5.7228 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2053 4.7661 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4266 3.6441 1.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8264 2.4446 1.7824 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8307 7.1055 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1400 7.5216 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5188 8.8106 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6044 9.6860 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3050 9.2769 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 7.9918 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 2.1009 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 -0.3513 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -0.1876 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -0.5296 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 4.9551 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 3.3876 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 4.8076 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2465 4.8669 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 2.4153 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7895 2.2537 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8557 6.8377 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5319 9.1353 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9062 10.6927 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 9.9644 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 7.6736 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 3.0477 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 1.5268 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 1.5347 -0.9062 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 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 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 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 33 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 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 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 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 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 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > ZINC04251975 $$$$ ZINC04380734 -OEChem-08230709443D 48 50 0 0 0 0 0 0 0999 V2000 2.9670 2.8499 7.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 3.2492 5.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 2.5495 5.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 2.9157 3.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 3.9810 3.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 4.6837 4.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 4.3148 5.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 4.4477 1.5801 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1254 3.9801 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 5.8156 1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 3.5936 0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 3.6295 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 4.8001 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 4.8321 1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 3.7011 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 2.5298 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 2.4831 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 1.3247 0.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 1.0902 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 1.8788 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 3.1865 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 3.9218 -2.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.3727 -3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 2.0795 -3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.3267 -3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 0.0604 -3.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.5483 -5.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 2.3801 -5.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 5.6883 -1.9126 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 3.3922 7.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 3.0907 7.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 1.7782 7.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 1.7169 5.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 2.3692 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 5.5188 3.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 4.8612 5.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 3.0684 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 5.6864 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 5.7447 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 3.7359 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 1.6500 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 0.3198 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 3.6193 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 3.9562 -4.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.6089 -3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 1.8363 -6.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 2.6599 -5.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 3.2787 -6.1890 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 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 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 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 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 29 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 27 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 27 28 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 > ZINC04380734 $$$$ ZINC04394455 -OEChem-08230709443D 50 52 0 0 0 0 0 0 0999 V2000 -0.2396 -3.0182 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -2.0688 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -0.7191 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 -0.1208 0.0284 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 -1.7194 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -2.5350 0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -2.0436 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 -1.1949 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4633 -1.7358 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6067 -3.0865 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9109 -3.6437 0.0301 S 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 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 1.9369 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 2.0323 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 3.2476 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 3.9712 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 5.4484 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 6.2265 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 7.6029 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 8.2112 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 7.4448 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 6.0675 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 9.7149 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 10.1699 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 10.3189 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 10.1826 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 3.3600 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -3.2573 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -3.9330 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -2.5508 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -0.1243 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 -1.0940 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5137 -3.6727 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 5.7528 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 8.2066 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 7.9254 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 5.4702 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 9.8367 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 11.2575 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 9.7396 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 9.9947 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 11.4065 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 9.9857 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 9.7523 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 11.2702 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 9.8584 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 2.3921 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 3.8993 -0.0170 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 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 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 2 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 12 13 1 0 0 0 0 12 35 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 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 28 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 36 1 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 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 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 > ZINC04394455 $$$$ ZINC04406040 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 5.0996 3.9554 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 3.3030 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 1.9483 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.3407 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 2.1177 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 3.4899 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 4.0713 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 5.5499 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 6.3288 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 5.9063 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 1.4667 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 0.1316 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 -0.5872 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -1.7849 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 0.0156 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 2.2595 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 2.2740 2.0714 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 3.2399 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 3.7527 1.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 4.4316 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 4.3303 2.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 3.5723 3.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 3.2196 4.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7854 5.1561 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 5.8102 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7639 6.4863 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5523 6.5071 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4611 5.8556 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 5.1804 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 4.0200 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7795 3.3607 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 4.9572 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 1.3603 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 4.0904 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 5.8105 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 6.0682 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 7.3983 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 6.0750 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 5.3513 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 6.9757 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 5.6456 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -0.3795 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 3.2821 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 1.8018 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 4.7591 3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 3.9090 4.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 3.0742 5.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0579 5.7908 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6177 6.9963 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2414 7.0343 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 5.8752 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 4.6721 -1.2475 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 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 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 9 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 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 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 23 47 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 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > ZINC04406040 $$$$ ZINC04406113 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 0.9098 4.1002 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 3.5928 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 4.0833 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 4.1247 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 2.0860 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 1.4123 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 0.0314 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.6805 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.0009 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 1.3801 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -2.0795 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -2.7341 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -2.1143 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -4.2361 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 -4.8125 -0.3976 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -6.5490 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 -7.1426 -0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 -8.4820 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -8.7176 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -7.4961 -0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -7.2730 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -9.5078 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -10.8566 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -11.8071 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -11.4223 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -10.0846 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -9.1259 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 3.7212 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 5.1900 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 3.7507 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 3.7219 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 5.1732 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 3.7044 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 3.7753 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 5.2146 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.7633 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 1.9666 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.4942 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -0.5517 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 1.9092 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -2.5783 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -4.6768 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -4.5348 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -9.6809 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5913 -7.2898 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 -7.9399 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -11.1577 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -12.8529 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -12.1692 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -9.7899 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -8.0819 -0.4466 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 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 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 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 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 45 1 0 0 0 0 21 46 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 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 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 51 1 0 0 0 0 M END > ZINC04406113 $$$$ ZINC04421767 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -4.7012 12.3113 4.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 11.8085 2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 10.8427 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 10.3399 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 9.3740 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 8.8712 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 7.9199 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 6.5742 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 5.6854 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 4.2856 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 3.4366 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 4.0148 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 3.2846 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 5.3482 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 6.1862 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 7.5587 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 8.4203 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 9.7622 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 1.9735 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 1.2575 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.0036 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.6900 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 0.6572 0.0091 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 -2.0598 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 -2.9371 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 -2.5224 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -3.3887 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -4.6734 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -5.0909 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -4.2262 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -5.5207 0.4171 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 12.9994 4.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 11.4652 5.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 12.8275 4.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 12.6546 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3503 11.2923 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 9.9966 3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 11.3589 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 11.1860 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 9.8237 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 8.5279 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 9.8902 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 9.7173 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 8.3550 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 6.1929 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 3.8905 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 7.9546 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 10.1426 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -2.4098 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -1.5220 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 -3.0652 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -6.0933 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -4.5519 -0.9016 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 19 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 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 48 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 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > ZINC04421767 $$$$ ZINC04422811 -OEChem-08230709443D 47 49 0 0 0 0 0 0 0999 V2000 -8.9059 6.3847 -3.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4502 6.6777 -2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6381 7.3362 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1314 7.5881 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1898 8.1742 -0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4059 7.1792 0.4157 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5834 8.3980 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2244 6.5314 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7718 6.2941 -0.9972 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4936 6.1192 1.3011 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2823 5.4413 1.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5899 5.0507 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 4.3372 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 4.0811 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 3.4186 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 2.9959 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 3.2479 2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 3.9160 3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 2.8361 3.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 3.1281 5.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 2.3391 1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 2.1139 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3784 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 1.2080 -0.6794 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0272 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 1.4104 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 2.0859 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 2.2984 -0.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2718 7.2102 -3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3197 5.4662 -3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7326 6.2657 -4.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1922 7.6545 -2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8149 6.2967 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9476 5.2483 3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4256 4.4054 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 3.2251 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 4.1116 4.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 2.7461 5.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 4.2069 5.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 2.6540 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 3.0708 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 1.5173 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.7592 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -0.5005 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 3.1658 0.0077 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 2 0 0 0 0 2 9 1 0 0 0 0 3 33 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 12 13 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 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 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 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 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 28 47 1 0 0 0 0 M END > ZINC04422811 $$$$ ZINC04423729 -OEChem-08230709443D 49 51 0 0 0 0 0 0 0999 V2000 -1.1568 6.3601 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 6.1937 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 5.5546 0.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 6.3757 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 6.7176 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 4.1712 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 3.3921 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 2.0338 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 1.4064 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 2.1911 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 3.5684 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.5977 -0.9750 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 -1.0779 -0.7085 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -2.1838 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -2.8227 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -2.8030 -0.9391 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -2.1391 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -0.7803 -1.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -0.0214 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 1.1913 -1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 -0.1607 -2.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 0.0694 -3.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 0.6801 -4.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 1.0627 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 0.8354 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4268 0.2196 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 -0.0074 -0.1265 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -3.0541 -2.1332 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 5.3815 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 6.9817 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 6.8355 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 7.1723 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 5.5721 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 7.2956 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 5.8231 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 7.2702 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 7.3285 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 5.7977 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 3.8697 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 1.4383 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 4.1760 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 1.4600 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -0.5317 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -0.2285 -4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 0.8587 -5.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3426 1.5400 -3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3592 1.1350 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 -4.3646 -1.8232 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 3 6 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 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 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 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 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 27 28 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC04423729 $$$$ ZINC04443485 -OEChem-08230709443D 53 56 0 0 0 0 0 0 0999 V2000 -7.1458 2.9224 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9174 1.6608 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4496 0.4113 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5384 -0.4917 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5976 0.3292 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2066 1.6077 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0080 2.7274 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4202 2.9944 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2136 4.0940 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5903 4.9381 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1740 4.6750 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3849 3.5727 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3673 6.0235 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9494 -0.1303 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5133 -1.9066 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 -2.5757 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2655 -4.0396 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1168 -4.7002 0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 -4.6244 -0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2461 -3.9368 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 -2.5851 -1.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 -1.8603 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3815 -0.6542 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.9374 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -1.3399 -3.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -0.7028 -3.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -0.6599 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -1.2616 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 -1.8938 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -0.0328 -4.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 -0.0271 -3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -4.8078 -1.8780 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3006 3.2124 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0842 2.7471 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4946 3.7203 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4672 0.1261 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1233 2.3399 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5374 4.2997 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4669 5.3327 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0606 3.3682 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8673 6.8246 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6160 -0.2558 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3650 0.6137 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8449 -1.0813 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3526 -2.4646 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 -1.3733 -3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.2380 -4.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 -1.2318 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -2.3583 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.5043 -4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 0.4720 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -1.0531 -3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 -6.1227 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 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 12 2 0 0 0 0 7 8 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 38 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 39 1 0 0 0 0 12 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 16 2 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 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 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > ZINC04443485 $$$$ ZINC04464421 -OEChem-08230709443D 50 53 0 0 0 0 0 0 0999 V2000 -5.7996 3.6511 -5.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 2.8890 -5.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 3.3966 -4.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 2.8237 -3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 3.2685 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 2.6870 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 1.6571 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 1.2162 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 1.7942 -4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 1.0660 -1.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -0.1302 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -0.7015 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -0.7219 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -1.9500 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -2.5851 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -3.8598 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -4.0856 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -2.9758 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -2.0572 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -0.7857 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.4171 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 0.8372 3.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 1.7256 2.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 1.3559 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 0.1038 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 2.9588 3.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 0.0468 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.3799 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.2251 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.7067 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 3.2645 -2.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6356 3.5217 -5.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 4.7107 -5.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 3.2640 -6.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 3.0185 -6.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 1.8295 -5.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 4.0700 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 3.0332 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.4180 -3.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 1.4483 -5.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -2.4153 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -4.5460 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -4.9836 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -2.8461 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -1.1100 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 1.1254 4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 2.0478 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -0.1839 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 2.9811 4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 3.5624 -2.1625 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 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 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 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 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 2 0 0 0 0 13 27 1 0 0 0 0 14 15 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 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 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 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 M END > ZINC04464421 $$$$ ZINC04464796 -OEChem-08230709443D 58 61 0 0 0 0 0 0 0999 V2000 4.1597 -3.6334 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -3.0726 -2.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.7520 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 -0.6237 -2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -0.6551 -3.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 -1.7222 -0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -0.4984 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 0.3185 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 1.4918 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.4836 0.8729 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -0.0932 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 -0.7070 -0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -1.8810 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -1.8599 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -3.0453 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -4.2574 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -4.2835 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -3.1034 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -5.4237 -3.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -5.3267 -4.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -6.7299 -5.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 -0.0837 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.4112 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 -1.7879 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -0.8491 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 0.4798 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 0.8625 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 1.4160 -0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3351 0.9735 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 1.7646 -1.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 -0.5078 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -1.2108 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -3.8421 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -4.5543 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 -2.9034 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -3.7734 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -2.9275 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 0.3220 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -1.2784 -3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 -1.0671 -4.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 0.3575 -3.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -2.5487 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 2.2433 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.9171 -2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -3.0301 -4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -5.2292 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -3.1246 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 -4.8292 -4.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -4.7507 -4.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -7.2274 -4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -7.3059 -4.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -6.6559 -6.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -2.1447 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 -2.8157 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 1.8900 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 2.3670 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2857 -0.8397 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6437 -0.7124 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 11 1 0 0 0 0 7 8 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 9 43 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 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 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 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 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 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 32 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > ZINC04464796 $$$$ ZINC04465272 -OEChem-08230709443D 51 53 0 0 0 0 0 0 0999 V2000 0.0987 -0.8130 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 0.4740 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 0.7168 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 -0.3270 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -1.6214 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -1.8608 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.6795 0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -3.9305 1.3840 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -4.7491 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -4.4338 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -3.2420 2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.8262 3.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -2.2819 4.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -2.1607 5.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -2.5879 5.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -3.1249 3.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -1.5868 6.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -0.7309 7.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -0.1170 6.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.2811 5.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 0.6296 7.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 1.2437 6.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 2.5804 5.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 3.2217 5.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 3.4578 6.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 2.1212 6.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 1.4798 7.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.0227 0.2376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.9990 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 1.2912 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 1.7230 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -2.8655 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -2.6812 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -2.9246 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -1.9542 4.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -2.4979 5.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 -3.4553 3.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -1.8514 7.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -0.4979 8.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 0.7603 8.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 0.5802 5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 3.2439 6.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 2.4122 5.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 2.5582 4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 4.1740 4.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5759 3.9147 5.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 4.1213 6.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 1.4576 5.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0383 2.2894 7.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 0.5275 7.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7277 2.1433 8.2729 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 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 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 10 2 0 0 0 0 8 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 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 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 27 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 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 > ZINC04465272 $$$$ ZINC04468543 -OEChem-08230709443D 49 52 0 0 0 0 0 0 0999 V2000 -0.3332 6.9533 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 5.9846 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 6.4546 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 5.5828 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 4.2130 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 3.7485 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 4.6237 -0.2822 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 -0.0206 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 -0.0226 1.7831 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.5438 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 1.9691 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 1.6751 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 1.0897 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 0.8026 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 1.0952 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 1.6758 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 0.0612 -0.4087 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4777 -0.6125 -1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6808 -0.6063 0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5488 1.2902 -0.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 2.0671 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 3.3445 0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 1.0936 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 2.2917 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 6.1152 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 7.1286 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 6.5360 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 7.8958 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 7.5169 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 4.2486 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 1.9027 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 0.8580 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 0.8685 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 1.9039 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2512 2.2132 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4942 1.0872 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 3.1992 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 0.1445 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 1.5126 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 0.9300 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 2.9828 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 2.7116 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 1.3406 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 6.1749 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 7.1083 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 5.4474 1.2044 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 28 1 0 0 0 0 5 25 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 33 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 24 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 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 2 0 0 0 0 20 22 2 0 0 0 0 20 23 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 26 1 0 0 0 0 24 27 1 0 0 0 0 25 40 1 0 0 0 0 26 41 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 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC04468543 $$$$ ZINC04474700 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 8.3767 6.6222 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5244 5.6495 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4015 4.3084 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7688 3.7600 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2944 2.4796 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6486 2.2931 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5041 3.3704 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0044 4.6441 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6289 4.8549 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8439 5.9804 1.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1813 6.8792 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1471 3.5527 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0051 4.1529 0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 3.4152 0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 4.0337 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 3.3106 1.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 3.9073 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 5.2258 1.6239 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 5.9481 1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 5.3524 1.2877 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 7.3165 1.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 7.9731 1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 8.1126 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 3.1571 1.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 1.7607 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 0.9861 2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -0.3917 2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 -1.0008 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -0.2304 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 1.1477 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -2.3487 1.2752 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 6.6901 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 7.6043 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5580 6.2758 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6341 1.6370 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0555 1.3006 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5718 3.2088 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6780 5.4763 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1768 2.4993 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 2.4697 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 8.0148 3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 8.9851 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 7.4078 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 7.4558 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 8.8419 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 8.6322 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 3.5981 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 1.4609 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -0.9944 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -0.7075 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 1.7483 0.0744 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 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 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 11 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 14 15 1 0 0 0 0 14 40 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 17 18 1 0 0 0 0 17 24 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 22 1 0 0 0 0 21 23 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 24 47 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC04474700 $$$$ ZINC04474927 -OEChem-08230709443D 52 53 0 0 0 0 0 0 0999 V2000 0.9603 -3.7314 -4.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -2.9642 -3.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 -2.6937 -2.7365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -3.1108 -2.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -2.7609 -0.4259 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -3.2460 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -3.1806 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -1.0062 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -0.2864 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 1.0902 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 1.7470 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 1.0273 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 -0.3494 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 3.2478 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 3.6664 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 3.7178 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 3.8830 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -2.5156 -4.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -3.7223 -5.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -4.8369 -4.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -3.5629 -5.8861 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -4.6770 -6.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -5.7589 -5.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -6.8590 -5.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5199 -6.8794 -6.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4597 -5.8003 -7.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 -4.7000 -7.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4894 -8.2612 -7.2641 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -3.0333 -5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 -4.3135 -5.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -4.4023 -3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 -3.6046 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -0.7996 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 1.6529 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 1.5404 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -0.9118 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 3.2139 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 4.7519 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 3.3316 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 3.4196 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 4.8033 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 3.2652 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 3.5482 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 4.9685 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 3.5848 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 -1.9292 -5.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 -1.9047 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -2.6760 -6.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 -5.7418 -4.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 -7.7025 -4.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0157 -5.8188 -8.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -3.8583 -8.0782 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 18 1 0 0 0 0 3 4 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 7 2 0 0 0 0 5 8 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 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 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 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 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 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 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 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 M END > ZINC04474927 $$$$ ZINC04521983 -OEChem-08230709443D 56 58 0 1 0 0 0 0 0999 V2000 6.9336 3.8612 -2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1040 3.5843 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 4.9073 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3340 2.7007 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 2.8678 -0.7938 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9727 2.6758 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 1.5406 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 0.7627 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 1.6462 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 2.9485 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 3.7374 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.0410 -0.4416 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 1.8158 -0.3872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 1.2186 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 0.0073 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 2.0342 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 3.4272 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 4.1848 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 3.5661 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 2.1794 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 1.4159 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 4.3348 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 4.5661 1.3903 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8170 5.4376 1.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9017 3.2798 1.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6231 5.4460 2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 6.7804 2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 7.2526 3.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 6.3672 4.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 4.8106 3.5069 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 4.4907 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 4.3716 -3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8027 2.9186 -3.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4092 4.7100 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 5.4177 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 5.5368 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2030 1.7581 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2197 3.2111 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 2.5034 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 0.9602 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 1.7351 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 0.4093 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 -0.0929 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 3.4914 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 4.6022 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 4.0762 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 0.0819 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 2.7821 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 3.9080 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 5.2608 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 1.7023 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 0.3401 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 4.7355 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 7.4645 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 8.3111 3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 6.5545 4.8764 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 5 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 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 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 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 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 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 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 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 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 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 M END > ZINC04521983 $$$$ ZINC04529473 -OEChem-08230709443D 52 54 0 1 0 0 0 0 0999 V2000 -2.6418 5.1316 -6.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 5.2131 -4.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 5.2343 -4.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5354 5.3091 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 5.3616 -2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 5.3452 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 5.2661 -4.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 5.4568 -0.3450 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 6.0129 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 6.0446 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 3.9038 0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 3.0557 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 3.5685 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 2.7280 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 1.3710 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.8627 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 1.7028 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 1.1483 -0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3449 1.9641 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 0.1778 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -1.1727 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 -2.0633 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -1.6036 3.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 -0.2526 3.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 0.6391 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 2.3358 2.6024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 -2.7226 4.4493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 0.4734 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 0.5436 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -0.8373 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 3.2277 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 4.6295 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 6.1380 -6.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 4.6109 -6.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 4.5869 -6.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 5.1929 -4.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 5.3260 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 5.3907 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 5.2491 -4.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 3.5819 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 4.6216 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -0.1903 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 -1.5320 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -3.1183 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 0.1066 4.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -0.2661 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 -1.3837 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -1.2451 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -0.9366 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 5.1852 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 4.8763 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 4.8961 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 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 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 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 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 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 41 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 29 1 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 1 0 0 0 0 18 20 1 0 0 0 0 18 28 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 27 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > ZINC04529473 $$$$ ZINC04633833 -OEChem-08230709443D 51 54 0 0 0 0 0 0 0999 V2000 -0.7986 1.3482 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 0.7488 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -0.6242 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -1.1739 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -0.3507 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 1.0222 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 1.5719 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 1.9196 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 -1.0515 0.2513 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 0.0041 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 -2.2406 1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -1.5184 -1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -0.5536 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 0.4891 -2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 1.4464 -3.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 1.3626 -4.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 0.3153 -3.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7662 -0.6420 -2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 0.2072 -4.7149 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 1.4965 -3.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7611 1.9201 -4.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3149 1.5579 -5.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1149 2.9447 -3.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2354 3.7519 -3.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2875 4.7051 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2255 4.8624 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1055 4.0691 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0367 3.0992 -2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 2.1888 -2.8937 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 2.3032 -5.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -2.6707 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.4729 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 0.6863 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 2.3190 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 -1.2673 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 2.6446 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 2.0537 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 1.4657 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 2.8885 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 -2.4607 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 0.5543 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 2.2582 -3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4479 -1.4550 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0653 3.6350 -3.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1608 5.3332 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 5.6125 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2823 4.1967 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 2.0892 -5.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -3.0056 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -3.1457 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -2.9433 -0.4713 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 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 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 36 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 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 40 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 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 29 2 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 23 28 2 0 0 0 0 23 24 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 27 2 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 28 29 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > ZINC04633833 $$$$ ZINC04638675 -OEChem-08230709443D 54 56 0 0 0 0 0 0 0999 V2000 3.6235 -6.4707 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 -5.3435 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -4.1201 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -3.4419 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 -4.3053 0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 -5.3370 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 -2.0759 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -1.0004 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 0.2683 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 0.4750 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 -0.5873 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -1.8624 2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -3.1954 3.3765 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 -3.6105 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7874 -3.8292 0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 -2.9017 -1.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 -2.4167 -1.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5198 -1.8272 -3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8397 -1.1527 -3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -1.8172 -4.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -2.9397 -4.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -2.9270 -5.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -1.8063 -6.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 -0.6845 -5.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 -0.6845 -4.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 0.4470 -6.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 0.3050 -8.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -0.7996 -8.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 1.5186 -8.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9677 2.2455 -8.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 1.0831 -10.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -7.3099 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 -6.1311 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -6.7866 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -1.1599 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 1.1014 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 1.4700 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -0.4201 3.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -2.7273 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 -1.8675 -3.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 -0.3145 -4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2615 -0.7884 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 -3.8171 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 -3.7955 -5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.8025 -6.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 0.1877 -4.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 1.3334 -6.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 2.1888 -8.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 2.5557 -7.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 1.5753 -9.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 3.1233 -9.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 0.5653 -10.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 1.9609 -10.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 0.4129 -10.6993 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 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 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 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 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 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 26 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 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > ZINC04638675 $$$$