ZINC00784476 -OEChem-08230709443D 41 43 0 0 0 0 0 0 0999 V2000 -5.8786 7.2047 1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 7.0746 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 6.1414 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 4.7856 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 3.9262 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 4.4268 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 5.7932 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 6.6438 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 3.5084 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 3.9940 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 2.4865 0.4275 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 1.3707 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 2.2031 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -0.6858 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -0.0743 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 -0.7490 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -2.0359 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -2.6496 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -1.9786 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -2.8954 -0.5087 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -1.9050 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.8795 0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -3.7124 -1.9487 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1787 6.2242 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 7.6029 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 7.8796 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 8.0551 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1673 6.6764 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 4.3989 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 2.8678 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 6.1860 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 7.7032 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 5.0091 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -0.4929 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 0.9292 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -0.2727 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -3.6545 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -2.4583 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -3.8791 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -4.0242 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC00784476 $$$$ ZINC01137058 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 -5.4206 7.7882 1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 7.0746 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 8.1099 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 6.1414 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 4.7856 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 3.9262 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 4.4268 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 5.7932 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 6.6438 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 3.5084 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 3.9940 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 2.4865 0.4275 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 1.3707 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 2.2031 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -0.6858 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -0.0743 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 -0.7490 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -2.0359 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -2.6496 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -1.9786 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -2.8954 -0.5087 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -1.9050 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.8795 0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -3.7124 -1.9487 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2761 8.4632 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 7.0506 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 8.3592 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2898 6.5036 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 7.6015 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0926 8.7849 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 8.6809 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 4.3989 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 2.8678 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 6.1860 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 7.7032 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 5.0091 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -0.4929 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 0.9292 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -0.2727 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 -3.6545 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -2.4583 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -3.6510 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 -4.2523 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC01137058 $$$$ ZINC03820977 -OEChem-08230709443D 52 55 0 0 0 0 0 0 0999 V2000 -0.8768 2.1316 -2.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 1.4886 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 2.1536 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 1.6278 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 2.3393 2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 1.8336 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 0.8831 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 0.5708 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 1.2103 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 2.1738 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 2.4757 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 2.6522 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 2.0183 1.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 1.1258 0.4164 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 2.1504 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 3.6465 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.5647 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 5.8167 -0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 6.6412 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 5.7324 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 4.3708 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 3.9794 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6193 4.9228 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 6.2702 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 6.6824 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 8.0426 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 9.1646 0.5457 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 10.4035 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9264 8.9463 0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 8.7109 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 3.2071 -2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 1.9394 -2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 1.7064 -3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 0.4245 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 1.6209 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 1.8190 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 0.5553 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 2.0442 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 2.0625 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 3.4180 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 0.3847 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -0.1699 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 3.2127 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 3.3989 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 4.3467 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 2.9329 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6492 4.6168 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1039 7.0040 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 8.3290 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 8.7508 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 9.4088 2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 7.7003 2.4483 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 6 1 0 0 0 0 3 16 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 11 2 0 0 0 0 6 7 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 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 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 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 46 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 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 29 2 0 0 0 0 27 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 > ZINC03820977 $$$$ ZINC03858262 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 9.2630 -0.3806 -4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7095 -0.3636 -2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3668 0.3697 -2.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8132 0.3866 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 1.1199 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 1.1368 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5945 1.8591 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 1.1451 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 1.8138 0.0003 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 -1.2005 1.7555 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 3.2208 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 3.8410 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 3.8818 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 3.2202 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 3.9299 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 3.2518 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 3.9496 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 1.0206 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 1.7018 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 0.3454 0.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -0.9810 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -0.3107 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 -2.3502 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5602 -0.8937 -5.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4035 0.6430 -4.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2196 -0.9030 -4.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4122 0.1495 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5689 -1.3872 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 -0.1435 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5073 1.3932 -3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 0.8998 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 -0.6370 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 0.6067 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 2.1434 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 1.6500 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 0.1132 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 0.0655 -0.0205 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 2.3451 5.0098 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 4.1562 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 2.7663 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 -2.7025 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0917 -2.9568 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 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 17 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 38 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 39 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 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03858262 $$$$ ZINC03868113 -OEChem-08230709443D 53 54 0 0 0 0 0 0 0999 V2000 -4.1243 1.3591 4.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0726 2.1772 4.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2638 2.4318 4.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5070 1.8736 3.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 1.0591 2.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3632 0.8009 3.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -0.0227 2.5383 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -0.2821 3.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -1.0104 2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -1.1701 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -0.5620 4.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 0.4246 4.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 1.5515 3.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.6811 2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 2.7457 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 2.0757 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 1.5422 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 0.0125 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.5215 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 -1.6185 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4740 3.4704 5.0577 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7806 4.3068 5.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2709 3.9917 4.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4630 2.4968 5.9612 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 1.1570 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 2.6151 5.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4381 2.0751 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7511 0.6237 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 -0.4152 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 0.0468 4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.7369 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -0.0370 4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -1.3501 5.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 0.8440 5.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -0.0947 4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 1.3243 2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 2.4893 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 1.9717 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 0.7241 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 3.2674 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 3.4593 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 1.2502 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 2.8040 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 1.9050 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 1.8893 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -0.3357 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 -0.3487 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 0.2907 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -0.9326 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -2.0997 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -2.3589 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3039 1.5405 5.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2014 2.8828 6.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 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 14 38 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 42 1 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 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 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > ZINC03868113 $$$$ ZINC03868114 -OEChem-08230709443D 53 54 0 0 0 0 0 0 0999 V2000 1.2713 -4.4737 -4.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -5.8214 -4.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -6.2373 -5.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -5.3059 -6.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -3.9566 -6.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 -3.5353 -5.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -2.1714 -5.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -1.7483 -3.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -0.3878 -3.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 0.4866 -4.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 1.9693 -4.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 2.4820 -3.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 3.8004 -2.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 3.7740 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 3.5319 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 2.0731 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.5232 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -0.5285 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.0502 -2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -7.9579 -6.2266 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -8.6150 -5.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 -8.0794 -7.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 -8.4571 -5.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -4.1496 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -6.5514 -4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -5.6341 -7.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 -3.2296 -7.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -1.5171 -5.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -2.4025 -3.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 0.1298 -5.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 2.4785 -5.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 2.1806 -3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 1.7435 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.6394 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 4.6229 -3.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 3.9493 -2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 2.9779 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 4.7301 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 4.1859 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 3.7509 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 2.0175 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 1.4865 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 1.8899 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 1.8682 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -0.3621 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -0.3803 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.2678 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -1.6180 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -0.3226 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 1.1345 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -7.8229 -4.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -9.3836 -5.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 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 14 38 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 42 1 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 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 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > ZINC03868114 $$$$ ZINC03900723 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 5.7944 14.8180 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 13.3766 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3911 12.4762 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 11.1463 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 10.7204 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 9.3533 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 8.4232 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 8.8558 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1414 10.2132 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9592 7.8690 -0.0328 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7101 6.6768 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1163 8.2495 -0.0417 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1031 8.8932 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 7.6225 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 7.1853 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 5.8348 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 5.2375 0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 3.8932 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 3.1298 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 1.7602 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 1.1714 1.7906 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 3.1624 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 4.4525 0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 15.5048 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 14.9839 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 14.9924 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 13.2108 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 13.2022 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 11.4428 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 7.3658 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 9.6133 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 7.8321 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 3.6318 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 1.2009 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 1.2723 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4341 10.6342 -0.0246 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 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 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 33 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 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 3 10 1 12 -1 38 -1 M END > ZINC03900723 $$$$ ZINC03970589 -OEChem-08230709443D 44 46 0 0 0 0 0 0 0999 V2000 -5.0837 9.2075 -3.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 9.9358 -4.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 9.2888 -5.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 7.9048 -5.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 7.1758 -4.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 7.8296 -3.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 7.2469 -5.7441 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 5.9046 -5.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 5.4268 -4.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 4.0798 -4.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 3.1995 -5.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2865 3.2582 -8.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 3.6073 -6.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 2.7900 -7.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 4.9793 -6.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 5.4165 -7.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 5.7633 -8.8894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 6.3681 -3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 6.0716 -2.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 4.9751 -2.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 4.5885 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 5.2742 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 4.9775 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 3.5663 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 3.3932 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 3.4080 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8643 9.7159 -3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 11.0118 -4.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 9.8581 -5.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 6.0994 -4.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 7.2638 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 7.7365 -6.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 3.7178 -3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 7.3042 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 4.4864 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 6.1035 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 5.6981 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 5.0553 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 2.8351 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 3.4277 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 2.4430 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 4.2113 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 3.4697 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 2.4910 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 15 2 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 10 2 0 0 0 0 10 33 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 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 M END > ZINC03970589 $$$$ ZINC03974329 -OEChem-08230709443D 42 43 0 1 0 0 0 0 0999 V2000 3.9268 1.5219 6.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 1.8282 4.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 3.3311 4.7696 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0470 3.8771 4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 3.6497 3.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 4.1572 3.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 3.3708 2.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6411 3.6669 1.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 3.2956 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 2.3791 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 1.4768 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 0.6216 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 0.6531 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 1.5412 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 2.4089 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 3.2823 -2.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -0.1931 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 3.7265 5.8711 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 4.0290 7.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 3.9608 7.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 4.2557 8.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 4.6290 9.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 4.7029 9.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 4.4040 8.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 5.0384 11.2997 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 2.0640 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 0.4512 6.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 1.8322 6.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 1.5179 3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 1.2861 4.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 2.9650 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 3.6586 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 1.4496 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -0.0754 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 1.5584 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 2.9084 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 0.1641 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 3.7783 5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 3.6735 6.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 4.1989 8.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 4.9942 10.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 4.4615 8.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 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 31 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 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 35 1 0 0 0 0 15 16 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 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC03974329 $$$$ ZINC04154833 -OEChem-08230709443D 43 46 0 0 0 0 0 0 0999 V2000 5.5487 -6.4280 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7033 -4.9318 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -4.1827 -0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 -2.8635 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9694 -2.2276 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -0.8014 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -0.4573 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4505 -1.9892 -0.7218 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 -3.0929 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9055 -4.3997 -0.7124 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1666 0.9237 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 1.9348 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 1.5505 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 0.2645 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -2.1138 -0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -2.7352 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -2.0604 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -0.8637 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -0.6673 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.4535 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 1.3901 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 1.2041 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 0.0826 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -0.1007 0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 2.4925 -2.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -6.7125 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 -6.9104 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -6.7432 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 1.0876 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8788 1.0420 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3817 2.9350 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 1.9155 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 1.3942 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1538 2.3540 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -0.0786 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 0.4541 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -1.1574 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -2.3763 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -1.3930 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 0.6067 -3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 1.9350 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 0.3480 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 2.3747 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC04154833 $$$$ ZINC04321661 -OEChem-08230709443D 37 38 0 0 0 0 0 0 0999 V2000 2.3034 8.3850 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 7.6401 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 6.2435 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 5.5597 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 6.2738 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 7.6560 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 8.3368 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 10.0727 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 8.4264 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3279 5.5559 -0.0370 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8698 5.2552 1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8510 5.2658 -1.0980 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3555 5.4929 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 4.1946 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 3.4811 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 2.0861 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3766 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 1.2081 -0.6810 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0216 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 1.4024 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -2.1615 -0.0207 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1757 -2.7818 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -2.7591 -0.0341 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9964 8.5595 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 9.3409 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 7.7936 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6284 8.6073 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0686 7.8497 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 9.3795 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 6.0229 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 3.9571 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.9045 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.5561 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -0.5103 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 1.9503 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 4.2013 -0.0107 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 13 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 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 5 10 1 12 -1 22 1 24 -1 37 -1 M END > ZINC04321661 $$$$ ZINC04468202 -OEChem-08230709443D 42 43 0 1 0 0 0 0 0999 V2000 3.9268 1.5219 6.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 1.8282 4.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 3.3311 4.7696 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0470 3.8771 4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 3.6497 3.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 4.1572 3.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 3.3708 2.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6411 3.6669 1.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 3.2956 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 2.3791 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 1.4768 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 0.6216 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 0.6531 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 1.5412 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 2.4089 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 3.2823 -2.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -0.1931 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 3.7265 5.8711 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 4.0290 7.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 3.9608 7.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 4.2557 8.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 4.6290 9.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 4.7029 9.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 4.4040 8.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 5.0384 11.2997 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 2.0640 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 0.4512 6.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 1.8322 6.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 1.5179 3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 1.2861 4.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 2.9650 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 3.6586 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 1.4496 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -0.0754 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 1.5584 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 2.9084 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 0.1641 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 3.7783 5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 3.6735 6.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 4.1989 8.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 4.9942 10.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 4.4615 8.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 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 31 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 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 35 1 0 0 0 0 15 16 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 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC04468202 $$$$ ZINC04475651 -OEChem-08230709443D 38 40 0 0 0 0 0 0 0999 V2000 12.0918 -2.0365 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6478 -2.4597 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6867 -1.5525 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3629 -1.9344 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 -3.2372 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9688 -4.1487 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2887 -3.7538 -2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -3.6536 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 -4.9301 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -4.8550 -1.5237 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -3.1431 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 -2.7918 -1.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -2.3878 -0.6316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -2.9632 -0.6165 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -2.2251 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -0.7694 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 -0.2347 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 1.1274 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 1.9723 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 1.4510 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 0.0849 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -0.4267 0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 3.3141 -1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5815 -2.2239 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5924 -2.6064 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1458 -0.9732 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -0.5434 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6133 -1.2254 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6902 -5.1607 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0433 -4.4579 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 -5.7571 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -1.4600 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 -2.6783 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -0.8884 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 1.5401 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 2.1120 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -0.4301 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 3.6308 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 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 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 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 32 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 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 23 38 1 0 0 0 0 M END > ZINC04475651 $$$$