ZINC00014764 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 2.2700 5.1492 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 3.9854 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.1362 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 1.8661 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 0.9870 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 1.7811 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 3.1597 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 3.8370 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 3.1471 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 1.7515 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.0762 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.9962 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 -0.2192 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 1.6551 0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8785 0.9448 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 1.4962 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1372 0.7915 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2545 -0.4595 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 -1.0089 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -0.3099 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4140 -1.1451 -0.3913 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 0.4371 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 -0.1796 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 4.5396 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 5.7604 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 5.7578 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 4.7583 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 2.8668 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.6973 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 1.3281 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 2.1325 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 4.9169 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 3.6825 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0036 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 2.6216 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 2.4735 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9727 1.2182 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 -1.9848 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -0.7389 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -0.2069 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -0.1382 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 1.2647 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 0.2073 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -0.7567 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.8204 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 3.7133 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 5.1465 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 5.1538 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > ZINC00014764 $$$$ ZINC00018143 -OEChem-08230709463D 40 43 0 0 0 0 0 0 0999 V2000 -0.0369 6.5766 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 5.6358 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 4.2587 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 3.2973 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 3.6022 -0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 1.8821 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 0.8273 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 -0.3571 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -1.7196 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -2.6528 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -2.2967 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 -0.9250 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 0.0305 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 1.4109 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 1.9598 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -3.4260 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -3.3478 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -4.4878 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 -5.7444 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -5.8519 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -4.7093 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -4.4277 -0.4773 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 -2.1562 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 0.9061 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 6.3874 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 7.6104 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 6.4023 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 5.8101 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 5.8251 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.6147 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -2.3814 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 -4.4050 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 -6.6320 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -6.8250 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 -2.1429 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -1.4752 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -3.1664 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 0.8257 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 1.8594 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 0.0902 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 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 24 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 23 1 0 0 0 0 10 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00018143 $$$$ ZINC00027023 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -5.6765 1.7824 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 1.2587 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 1.7287 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 1.7861 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 0.9161 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.4672 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 0.6304 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 1.1812 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 2.5598 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 3.3977 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 2.8624 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 3.6824 0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 3.3983 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 3.1700 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 3.9287 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 0.1463 0.4481 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -0.4206 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -1.1742 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -1.2835 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -2.0903 -3.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -3.4915 -2.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -3.3821 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -2.5753 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 2.8719 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 1.3995 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 1.4489 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8742 0.1690 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 1.3556 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5871 1.3472 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 2.8184 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -0.4420 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 2.9793 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 4.4683 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 -0.6729 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -1.7848 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -0.2853 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -1.5892 -3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -2.1683 -3.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 -4.0664 -3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2711 -3.9928 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 -2.8808 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -4.3803 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -2.4974 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -3.0766 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 17 1 0 0 0 0 5 6 2 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 31 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > ZINC00027023 $$$$ ZINC00056954 -OEChem-08230709463D 40 42 0 0 0 0 0 0 0999 V2000 -1.2938 -0.7732 0.0108 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 1.3792 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.0904 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 1.4181 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 0.0247 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 -0.6821 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 -0.6604 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 -0.0737 -0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -0.9941 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1245 -1.0060 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7837 -2.1941 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -3.4120 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -3.4696 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 -2.2768 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -1.9442 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0103 -4.8909 -0.0995 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 2.1159 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 3.5971 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 4.0823 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 4.1127 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 4.1262 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6165 -0.9531 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -1.7267 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -0.1961 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 1.9048 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -1.7621 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6764 -0.0776 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8637 -2.1963 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 -4.4247 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 2.3227 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 3.7053 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 5.1721 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 3.7150 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 3.7671 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 5.2025 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 3.7358 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 3.7589 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 5.2160 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 3.7806 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 27 1 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 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 30 1 0 0 0 0 15 16 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > ZINC00056954 $$$$ ZINC00088111 -OEChem-08230709463D 43 46 0 1 0 0 0 0 0999 V2000 -2.9285 6.6579 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 5.4655 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 5.7173 0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0163 6.5225 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 5.8699 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 4.8973 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 4.2594 0.0308 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2568 3.3451 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 2.0650 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3811 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -0.8249 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -2.1453 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -2.6567 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -1.1524 0.0169 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -3.0489 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -2.7347 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -3.7599 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -5.0437 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -4.8338 -0.0337 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 4.2842 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 3.6125 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 5.0508 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 7.5347 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 6.4281 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 6.8603 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 5.5837 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 6.8937 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 4.1293 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 5.4415 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 1.8775 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -3.6857 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.7040 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -3.5435 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 -5.9576 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 4.1294 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 4.1298 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 2.7888 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 4.3540 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 3.2338 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 4.1441 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 4.8625 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 5.8504 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > ZINC00088111 $$$$ ZINC00095276 -OEChem-08230709463D 43 47 0 0 0 0 0 0 0999 V2000 -2.4806 1.8074 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 2.2736 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3448 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 1.7834 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 3.1372 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 4.0648 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 3.6272 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 4.5403 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 5.8544 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 6.6368 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 6.3657 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 5.5073 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 5.9542 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 7.4169 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 8.2378 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 7.8606 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 0.5543 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -0.4734 -0.0124 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 3.6189 0.4653 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 1.1978 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 1.1159 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.2988 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 -0.4352 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -0.3556 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 0.2170 -0.0695 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 1.6892 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 2.5441 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 0.8515 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 3.4702 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 5.8418 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 5.3341 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 7.5105 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 7.7757 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 9.3009 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 8.0134 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 8.2336 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 8.3155 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -1.5189 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 1.8317 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 1.6862 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 -1.0708 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -0.9286 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 12 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 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 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 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 M END > ZINC00095276 $$$$ ZINC00209507 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 -2.5192 1.0202 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 1.7663 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 1.1782 1.8064 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 3.1336 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 3.7582 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 3.0901 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 5.2409 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 5.9627 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 7.3421 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 8.0092 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 7.2971 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 5.9175 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 9.8998 0.0574 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 1.1562 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -0.3078 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -0.8287 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -2.3577 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -2.8186 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 -2.2977 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 -0.7687 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 0.8347 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 1.6163 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 0.0698 -0.5003 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 2.0627 5.4431 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 7.9023 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 7.8223 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 5.3629 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 1.6705 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 -0.6978 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 -0.4388 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 -0.5004 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -2.7476 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -2.7288 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -3.9079 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -2.4287 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -2.6876 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 -2.6260 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -0.3976 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -0.3788 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 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 25 1 0 0 0 0 4 5 1 0 0 0 0 4 15 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 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 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 28 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 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 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > ZINC00209507 $$$$ ZINC00211909 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 -5.8342 7.3408 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 5.8747 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 5.2644 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 3.9162 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 3.1776 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0912 3.7943 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 5.1413 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3712 5.9120 2.3253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0810 1.8542 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2800 1.1607 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 3.2976 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 4.0003 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 3.8758 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 3.0361 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 2.9502 2.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 3.6787 2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 4.4987 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 4.6165 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 5.4119 -0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 5.5394 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 4.8451 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 5.1781 -2.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 5.7993 -3.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 6.3843 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 7.4587 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1282 7.8392 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 7.7851 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 5.8383 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9754 3.2243 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1274 1.6186 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1966 0.1160 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4305 1.2184 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 2.3773 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 2.4636 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 2.3061 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 3.5920 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 5.0566 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 4.2724 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 5.8954 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 5.0344 -4.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 6.5851 -4.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 7.4250 -2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 6.3042 -3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 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 29 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 21 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 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00211909 $$$$ ZINC00319994 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -1.1878 0.6363 3.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 1.5413 2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 2.9308 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 3.7445 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 3.2327 0.8749 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 1.8775 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 1.0172 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 1.6420 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 2.8075 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 3.8215 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 5.1854 -0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 5.6613 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 5.7507 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 6.2464 2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 7.6296 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 7.5402 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 7.0445 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 2.9725 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 2.2423 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4410 2.5841 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 3.6355 -3.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1804 -2.5447 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 5.2308 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 0.5187 4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 1.0740 3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -0.3385 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 3.3479 2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -0.0483 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 5.3883 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 4.9654 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 6.4467 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 4.7653 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 5.5505 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 6.3101 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 7.9828 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 8.3256 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 6.8443 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 8.5256 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 6.9808 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 7.7404 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 1.4134 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3626 2.0244 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 4.0394 -3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 5.5003 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 5.5083 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 5.7588 1.5588 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 23 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 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 41 1 0 0 0 0 20 21 2 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 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > ZINC00319994 $$$$ ZINC00398848 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 4.8642 8.0063 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 7.3651 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 5.9790 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 5.2402 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 5.8861 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 7.2677 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 7.9698 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1510 7.5797 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5049 8.2925 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2950 7.8814 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 8.2716 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 7.5588 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 5.3457 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 5.5013 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 6.1044 -2.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 4.9882 -1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 5.0735 -2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 4.0413 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 4.1280 -3.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9229 5.2422 -4.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 6.2721 -4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 6.1901 -3.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 5.3481 -6.0987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 9.0854 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 7.9424 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 4.1609 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 5.3114 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 9.0484 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3083 6.5011 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5882 7.8725 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3476 9.3710 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0637 8.0145 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2594 8.3892 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4522 6.8029 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3532 9.3501 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0734 7.9787 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5978 7.8367 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3139 6.4802 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 4.5597 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 3.1735 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 3.3253 -4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 7.1405 -4.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 6.9938 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > ZINC00398848 $$$$ ZINC00440592 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 11.1438 5.1216 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7571 4.5420 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5898 3.1744 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 2.6382 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2095 3.4773 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 4.8545 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6564 5.3792 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8469 6.8677 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 2.9070 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 1.5532 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 1.4590 0.1017 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 3.2175 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 3.7085 0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 3.8884 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 3.1732 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 2.0163 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 1.3118 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 1.7536 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 2.9073 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 3.6169 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 3.3880 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 0.9786 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5223 5.3503 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1097 6.0347 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8023 4.3989 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4528 2.5254 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 1.5706 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5257 5.5096 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9370 7.3163 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 7.2972 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7527 7.0663 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 0.7588 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 4.8543 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.6687 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 0.4123 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 4.5155 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 2.9459 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 3.0915 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 4.4742 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 1.3489 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 1.1046 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -0.0782 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 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 28 1 0 0 0 0 7 8 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 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 32 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 33 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 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC00440592 $$$$ ZINC00460001 -OEChem-08230709463D 43 46 0 1 0 0 0 0 0999 V2000 1.4225 2.0511 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 1.5224 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 2.0265 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 2.0193 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -0.0075 -0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5128 -0.3639 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -0.5155 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -2.0201 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -2.7124 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -2.0073 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 -3.1925 0.1283 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -4.6274 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -4.1339 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -5.0763 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -4.7460 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -6.3558 1.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -3.7643 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -6.7452 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -5.8955 0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -8.1571 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -8.7796 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -10.1316 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -10.7808 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -9.5214 2.0201 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.5416 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 1.6972 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 3.1411 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 1.6921 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 1.6497 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 3.1164 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 1.6725 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 1.6601 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 3.1092 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 1.6425 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -0.0005 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -0.3150 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -2.2131 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -2.4000 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -8.2270 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -10.6709 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 -11.8290 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -0.0238 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -0.3830 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC00460001 $$$$ ZINC00460001 -OEChem-08230709463D 43 46 0 1 0 0 0 0 0999 V2000 1.4225 2.0511 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 1.5224 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 2.0265 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 2.0193 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -0.0075 -0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5128 -0.3639 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -0.5155 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -2.0201 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -2.7124 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -2.0073 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 -3.1925 0.1283 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -4.6274 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -4.1339 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -5.0763 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -4.7460 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -6.3558 1.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -3.7643 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -6.7452 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 -5.8955 0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -8.1571 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -8.7796 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -10.1316 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -10.7808 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -9.5214 2.0201 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.5416 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 1.6972 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 3.1411 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 1.6921 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 1.6497 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 3.1164 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 1.6725 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 1.6601 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 3.1092 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 1.6425 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -0.0005 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -0.3150 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -2.2131 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -2.4000 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -8.2270 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -10.6709 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 -11.8290 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -0.0238 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -0.3830 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC00460001 $$$$ ZINC00468862 -OEChem-08230709463D 40 43 0 1 0 0 0 0 0999 V2000 -0.0760 5.7492 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 4.2424 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.5701 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 2.1909 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4733 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 2.1580 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 3.5374 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -0.6946 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -3.6268 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -2.0403 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 -2.6424 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -2.7551 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -4.2014 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -4.6324 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -3.1571 -0.0675 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -1.9631 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -0.6374 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -6.0518 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -6.9562 -0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5781 -6.8248 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -6.5639 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 -5.1964 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -8.4174 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 6.1177 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 6.0978 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 6.1220 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 4.1264 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 1.6674 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 1.6090 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 4.0683 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -6.1596 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -6.3280 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 -7.3093 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -6.5190 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -5.2704 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 -4.8618 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 -8.5455 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -9.0574 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -8.6902 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 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 17 2 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00468862 $$$$ ZINC00468862 -OEChem-08230709463D 40 43 0 1 0 0 0 0 0999 V2000 -0.0760 5.7492 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 4.2424 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.5701 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 2.1909 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4733 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 2.1580 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 3.5374 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -0.6946 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -3.6268 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -2.0403 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 -2.6424 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -2.7551 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -4.2014 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -4.6324 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -3.1571 -0.0675 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -1.9631 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -0.6374 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -6.0518 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -6.9562 -0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5781 -6.8248 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -6.5639 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 -5.1964 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -8.4174 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 6.1177 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 6.0978 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 6.1220 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 4.1264 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 1.6674 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 1.6090 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 4.0683 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -6.1596 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -6.3280 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 -7.3093 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -6.5190 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -5.2704 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 -4.8618 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 -8.5455 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -9.0574 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -8.6902 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 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 17 2 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00468862 $$$$ ZINC00468863 -OEChem-08230709463D 40 43 0 1 0 0 0 0 0999 V2000 2.4892 1.0415 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 1.7823 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 1.7477 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 3.1437 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 3.8504 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 3.1660 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 3.8700 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 3.1655 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6993 3.7785 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 3.7928 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 3.1519 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 5.2259 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 6.1061 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 7.4356 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 7.5904 0.0946 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 5.8652 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 5.1862 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 8.5366 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2302 7.9405 -0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2514 7.6918 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4486 6.6718 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 5.5667 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3336 8.9536 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 0.8684 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 1.6353 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 0.0851 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 1.1950 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 4.9303 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 3.7113 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 9.3013 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9054 8.9762 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4818 6.3418 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2458 6.8857 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7937 5.2599 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5698 4.7117 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3071 9.2049 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1763 9.8556 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3036 8.5219 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 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 17 2 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00468863 $$$$ ZINC00468863 -OEChem-08230709463D 40 43 0 1 0 0 0 0 0999 V2000 2.4892 1.0415 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 1.7823 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 1.7477 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 3.1437 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 3.8504 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 3.1660 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 3.8700 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 3.1655 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6993 3.7785 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 3.7928 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 3.1519 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 5.2259 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 6.1061 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 7.4356 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 7.5904 0.0946 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 5.8652 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 5.1862 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 8.5366 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2302 7.9405 -0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2514 7.6918 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4486 6.6718 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 5.5667 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3336 8.9536 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 0.8684 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 1.6353 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 0.0851 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 1.1950 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 4.9303 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 3.7113 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 9.3013 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9054 8.9762 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4818 6.3418 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2458 6.8857 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7937 5.2599 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5698 4.7117 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3071 9.2049 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1763 9.8556 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3036 8.5219 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 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 17 2 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00468863 $$$$ ZINC00468970 -OEChem-08230709463D 46 49 0 1 0 0 0 0 0999 V2000 6.0568 4.2097 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 4.4224 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 5.6200 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 5.3663 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 4.0096 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 3.4535 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 3.2833 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 1.9126 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -0.3503 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2147 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0041 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 1.9237 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 1.3732 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 2.2568 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 3.8522 -0.0181 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 3.3267 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.9578 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 1.9495 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2896 0.4745 0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0844 0.3430 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 -0.3746 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -0.1290 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7271 0.0461 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0095 0.2245 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -1.4240 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6971 0.9092 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 4.1574 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 3.2778 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 5.0399 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 6.5902 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 6.1023 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 2.5845 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5043 2.1256 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 -1.4292 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -0.1045 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 -0.6274 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 -0.5189 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 -0.3904 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0335 -0.0808 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 1.2717 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -1.5510 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9360 -1.7292 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2208 -2.0389 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5654 1.9564 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7211 0.6039 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4959 0.7821 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 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 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 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 16 2 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC00468970 $$$$ ZINC00468970 -OEChem-08230709463D 46 49 0 1 0 0 0 0 0999 V2000 6.0568 4.2097 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 4.4224 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 5.6200 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 5.3663 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 4.0096 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 3.4535 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 3.2833 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 1.9126 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -0.3503 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2147 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0041 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 1.9237 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 1.3732 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 2.2568 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 3.8522 -0.0181 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 3.3267 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.9578 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 1.9495 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2896 0.4745 0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0844 0.3430 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 -0.3746 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -0.1290 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7271 0.0461 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0095 0.2245 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -1.4240 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6971 0.9092 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 4.1574 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 3.2778 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 5.0399 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 6.5902 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 6.1023 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 2.5845 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5043 2.1256 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 -1.4292 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -0.1045 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 -0.6274 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7608 -0.5189 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 -0.3904 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0335 -0.0808 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 1.2717 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -1.5510 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9360 -1.7292 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2208 -2.0389 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5654 1.9564 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7211 0.6039 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4959 0.7821 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 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 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 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 16 2 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC00468970 $$$$ ZINC00468971 -OEChem-08230709463D 46 49 0 1 0 0 0 0 0999 V2000 7.8529 -5.6068 -9.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 -4.5521 -8.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 -3.4872 -7.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6107 -2.7611 -6.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 -3.4337 -6.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 -4.5166 -7.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -3.0436 -5.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 -3.8284 -5.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -3.8779 -3.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -3.5481 -4.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -4.2579 -4.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 -2.3631 -3.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -1.8460 -2.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -0.7065 -2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -0.2718 -3.0245 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -1.6143 -4.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -1.9417 -5.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 0.0275 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.4957 -1.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1911 -0.1364 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -2.0269 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.5316 -2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.0018 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 1.5281 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -0.5078 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -0.5317 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 -6.3429 -9.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9642 -5.1408 -10.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7851 -6.1000 -9.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2469 -3.2384 -8.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 -1.8486 -6.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 1.0949 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -0.1457 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -2.3793 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -2.4098 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -2.2939 -3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -3.6105 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 1.9056 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 1.8885 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 1.8799 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 -0.1560 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -1.5977 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -0.1303 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -0.1713 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -1.6216 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.1798 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 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 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 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 16 2 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC00468971 $$$$ ZINC00468971 -OEChem-08230709463D 46 49 0 1 0 0 0 0 0999 V2000 7.8529 -5.6068 -9.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 -4.5521 -8.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 -3.4872 -7.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6107 -2.7611 -6.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 -3.4337 -6.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 -4.5166 -7.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -3.0436 -5.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 -3.8284 -5.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -3.8779 -3.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -3.5481 -4.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -4.2579 -4.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 -2.3631 -3.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -1.8460 -2.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -0.7065 -2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -0.2718 -3.0245 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -1.6143 -4.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -1.9417 -5.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 0.0275 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -0.4957 -1.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1911 -0.1364 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -2.0269 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.5316 -2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.0018 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 1.5281 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -0.5078 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -0.5317 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 -6.3429 -9.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9642 -5.1408 -10.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7851 -6.1000 -9.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2469 -3.2384 -8.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 -1.8486 -6.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 1.0949 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -0.1457 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -2.3793 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -2.4098 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -2.2939 -3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -3.6105 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 1.9056 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 1.8885 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 1.8799 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 -0.1560 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -1.5977 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -0.1303 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -0.1713 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -1.6216 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.1798 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 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 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 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 16 2 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC00468971 $$$$ ZINC00478580 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 6.5258 2.7781 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 1.5211 -2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 0.7179 -3.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -0.5988 -3.5344 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 -0.0353 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 1.1662 -1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 1.8582 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.3102 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.1122 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -0.5059 -2.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 -0.4942 -1.3014 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 1.5301 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 2.0022 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 2.9193 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -0.5099 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.5346 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 3.1268 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 3.1997 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 4.3846 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 5.5024 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 5.4384 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 4.2581 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9684 0.8881 -3.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 3.6073 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 3.0008 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6039 2.6354 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -1.5796 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -0.2197 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 1.8613 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 1.8890 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -0.1579 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -1.5998 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 -0.1325 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 -0.1748 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -1.6245 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -0.1826 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 2.3292 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 4.4411 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 6.4290 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 6.3144 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 4.2094 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2142 0.0544 -4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 1.8227 -4.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6683 0.9104 -2.8833 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 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > ZINC00478580 $$$$ ZINC00539596 -OEChem-08230709463D 45 47 0 1 0 0 0 0 0999 V2000 -2.4408 -0.1119 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.3642 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 0.0915 -0.6679 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2216 -0.4059 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 -0.2579 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -0.0354 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 1.3741 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 2.0701 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 3.3438 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 3.6189 0.2975 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 2.0691 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 1.6129 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 1.4359 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 0.3099 -1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 2.1027 -0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4140 1.4620 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5157 2.1814 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7309 1.5471 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8487 0.1946 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7525 -0.5257 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5357 0.1041 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 -1.9993 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1748 -0.4958 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 -0.4366 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -0.6719 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 0.9524 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 0.1957 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -1.4286 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -1.3026 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 0.3766 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.7620 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -0.1514 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 4.0098 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 2.1020 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 1.8588 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 3.0269 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4232 3.2366 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5891 2.1069 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6799 -0.4589 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -2.5663 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9022 -2.2153 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1828 -2.2820 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2448 -0.8736 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9827 0.2131 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2559 -1.3262 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 34 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 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > ZINC00539596 $$$$ ZINC00539597 -OEChem-08230709463D 45 47 0 1 0 0 0 0 0999 V2000 1.5296 1.9791 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 1.6312 2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 2.2107 1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3404 3.2830 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 1.9570 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 2.7409 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 2.4219 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 2.6622 -2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 2.3244 -3.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 1.6931 -2.8227 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 1.8807 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 1.5255 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 3.2473 -2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 3.5379 -1.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 3.4612 -3.9714 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 3.9133 -4.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5207 3.5141 -3.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8105 3.9661 -3.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0951 4.8073 -4.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0892 5.2019 -5.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 4.7576 -5.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 6.1182 -6.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5048 5.2944 -4.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 1.5565 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 3.0624 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 1.5662 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 2.0538 3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 0.5479 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 2.2774 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 0.8922 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 3.8093 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 2.4502 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 2.4282 -4.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 0.4448 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 1.8734 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 3.3016 -4.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 2.8539 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5985 3.6594 -2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 5.0668 -5.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6701 5.5235 -7.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2393 6.7654 -6.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5301 6.7284 -6.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0353 4.5962 -5.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0172 5.3609 -3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4815 6.2783 -5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 34 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 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > ZINC00539597 $$$$ ZINC00639040 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -7.2581 0.2059 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0482 -0.6925 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2070 -2.0659 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -2.8899 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 -2.3407 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6698 -0.9677 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7798 -0.1435 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 -0.3691 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 1.0565 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 1.7544 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 1.1772 1.7876 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 3.1944 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 3.8644 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 3.1483 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 3.9791 0.0478 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 3.9361 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 3.2342 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 1.8215 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 1.1990 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 1.1473 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 4.1832 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 5.5436 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 5.4205 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -3.2391 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5439 0.4172 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0221 1.1396 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0833 -0.2895 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 -2.4949 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 -3.9627 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 0.9293 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -0.6919 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -0.7008 0.8977 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 -0.1148 4.9440 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 3.8444 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 4.2607 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 5.6664 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 6.3653 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 5.9253 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 5.8401 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -3.4608 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -4.1676 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 -2.7386 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 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 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 17 24 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00639040 $$$$ ZINC00639748 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -3.9351 4.1115 6.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 3.7143 4.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 2.6648 4.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 2.2924 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 2.9899 2.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 4.0546 2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 4.4064 3.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 4.7325 1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 5.8036 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 6.4340 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 5.9524 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 6.5278 -2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 7.5915 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 8.0773 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 7.4986 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 8.1086 1.5450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 2.5926 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 1.5657 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 0.9041 2.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -0.0264 2.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 1.2686 3.6347 O 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 -0.7400 1.5861 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 3.0997 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 3.3461 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 3.5529 6.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 3.8896 7.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 5.1793 6.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 2.1338 5.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 5.2246 3.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 5.4167 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 6.5513 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 5.1242 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 6.1490 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 8.0431 -3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4070 8.9086 -1.1881 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 1.0114 1.4588 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 1.3752 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 1.0901 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 3.5779 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 3.5053 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 4.4123 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 3.0147 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 21 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 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00639748 $$$$ ZINC00640870 -OEChem-08230709463D 42 43 0 0 0 0 0 0 0999 V2000 0.4030 -4.8099 -2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -4.1306 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -2.7658 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -2.1410 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -2.8890 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -4.2523 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -4.8737 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -6.7414 -0.4127 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -2.2137 2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -0.7983 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 -0.0227 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -0.5332 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 1.3195 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 2.1237 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 1.6329 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 2.4267 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 3.7135 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 4.2073 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 3.4162 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 4.5792 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 4.7658 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 3.9071 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 -5.1257 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -5.6812 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -4.1143 -3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -2.1859 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -4.8343 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -1.8988 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -2.9116 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -1.3423 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.7281 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 0.6297 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 2.0438 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 5.2126 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 3.8022 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 5.5514 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3814 3.7937 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 5.3920 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 5.2446 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 3.7742 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6735 4.5333 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 2.9350 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC00640870 $$$$ ZINC00641107 -OEChem-08230709463D 41 45 0 0 0 0 0 0 0999 V2000 2.0170 -4.2232 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -3.3483 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -3.9074 0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -3.1614 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 -1.7575 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -1.0538 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 -1.8101 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2574 -3.4814 0.4981 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2638 -1.3358 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3116 0.1221 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2009 0.9067 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 0.4658 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 -1.2165 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 -2.0387 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 0.5239 -0.0324 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 0.5737 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 0.9231 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 0.8405 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 1.0427 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 0.4275 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 0.2422 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -0.1791 -2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -0.4101 -3.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.2289 -3.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 0.1908 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -4.3619 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.7483 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 -5.1921 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6212 -1.3962 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8894 -1.9548 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2800 0.5568 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1598 0.1577 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2498 0.7195 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3354 1.9721 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 0.9246 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 0.7722 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 1.2233 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -0.3219 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -0.7365 -4.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -0.4158 -4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 0.3339 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC00641107 $$$$ ZINC00641367 -OEChem-08230709463D 42 43 0 0 0 0 0 0 0999 V2000 3.6560 3.3345 2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 2.9786 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 2.3463 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.0192 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 2.3235 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 2.9606 -1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 3.2854 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 3.9754 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 1.8725 -2.8428 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 1.3967 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 0.0509 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 -0.5475 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.6320 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -2.0311 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -2.7333 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -4.1140 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -4.7973 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -4.1011 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -2.7203 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -6.3040 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -6.8440 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -6.7915 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 2.5066 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 4.2261 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 3.5283 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 2.1072 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 3.2011 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 3.2282 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 4.5918 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 4.6053 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -0.1538 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -2.2003 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -4.6606 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -4.6377 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -2.1771 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -6.6617 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -6.4863 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -7.9337 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 -6.4967 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 -6.4068 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -7.8812 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -6.4338 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC00641367 $$$$ ZINC00978704 -OEChem-08230709463D 49 53 0 0 0 0 0 0 0999 V2000 -9.5103 0.7846 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1984 -0.5826 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2469 -0.4072 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9067 0.1076 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 -0.0616 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 0.4230 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 1.0851 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 1.6639 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 2.2440 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 2.0610 2.1871 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 1.1993 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 0.7289 1.6024 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 2.9019 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 2.4922 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 2.6749 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.6221 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 0.2489 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 1.0492 -3.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 0.8859 -4.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -0.0769 -4.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 -0.8774 -3.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -0.7202 -2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3179 -0.7444 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0538 -0.7208 -2.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5384 -1.4779 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4961 -1.2340 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1884 0.6588 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9791 1.4203 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5856 1.2487 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6811 0.2998 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1116 -1.3686 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 2.5747 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 3.9851 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 1.4474 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 3.1201 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 3.6697 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 2.5647 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 1.8379 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 0.6342 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 1.7976 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1772 1.5077 -5.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 -0.2040 -5.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -1.6271 -4.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -1.3454 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1865 -1.6516 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2392 -2.4243 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2735 -2.2077 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9647 -0.5978 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1745 -1.3606 -0.3597 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 25 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 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 23 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > ZINC00978704 $$$$ ZINC00993121 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 -2.5166 0.9516 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 1.7443 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 1.1632 1.7610 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 3.1684 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 3.8430 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 3.1067 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 5.3061 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 5.9484 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 5.1833 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 3.8671 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 5.8817 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 7.0834 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 7.7317 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 7.1856 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 5.9897 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 5.3360 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5861 8.0027 -0.0253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 7.4537 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 6.0694 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 6.3883 -0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 6.4113 1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 7.1605 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 1.0160 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8207 0.7548 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 1.5201 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 0.0064 -0.5005 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 -2.2392 3.6145 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 7.5080 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 8.6650 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 5.5676 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 4.4031 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 7.8218 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 7.8566 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 7.7714 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 7.3706 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 8.0988 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 6.5746 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.8412 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 1.6076 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 0.0603 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 19 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 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 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 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00993121 $$$$ ZINC01137373 -OEChem-08230709463D 46 48 0 1 0 0 0 0 0999 V2000 5.8550 6.5540 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 5.2793 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 4.9246 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 3.7564 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 2.9371 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 3.2947 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 4.4684 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 2.4353 1.9225 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2201 2.8496 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.0049 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 1.0471 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3405 0.0321 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 1.7547 -0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.7831 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.7505 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.1335 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 3.8409 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.1654 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 4.0571 0.0504 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 0.2091 2.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 0.3418 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 2.4220 3.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 3.3843 4.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 4.2104 3.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 3.4344 5.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 7.3733 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 6.4355 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 6.7752 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 5.5607 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 3.4782 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 4.7506 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 1.4077 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.1978 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 4.9208 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 3.7176 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -0.8073 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 0.1802 3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 0.6874 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 0.9144 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 0.3127 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -0.6742 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 4.0500 5.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 3.8644 6.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 2.4250 5.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01137373 $$$$ ZINC01137374 -OEChem-08230709463D 46 48 0 1 0 0 0 0 0999 V2000 3.7168 -0.6961 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 0.0385 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 1.4215 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 2.0941 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3818 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.6710 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -0.8082 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1476 -1.6798 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 0.0351 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 1.3587 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3285 1.9522 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 2.0826 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 1.0819 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 0.7440 -2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 0.4854 -3.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 0.5750 -4.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 0.9182 -3.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 1.1716 -2.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 0.2289 -6.3086 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -0.7201 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 0.3194 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -1.2479 -1.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -2.4309 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -3.0775 -0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -2.9525 -3.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -0.8701 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 -0.0976 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.6518 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 1.9743 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 3.1739 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -1.7508 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 3.0309 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 0.6781 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 0.2170 -4.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 0.9880 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 1.4399 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -1.6650 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 -0.1173 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -0.9160 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 0.8622 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 0.9208 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -0.6223 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -2.6057 -3.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -4.0423 -3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -2.5867 -3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01137374 $$$$ ZINC01142552 -OEChem-08230709463D 46 48 0 1 0 0 0 0 0999 V2000 -0.9379 0.6368 -4.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 1.3569 -3.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 2.4488 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 3.1071 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 2.6731 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 1.5806 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 0.9251 -2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 1.5746 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 3.0922 1.1714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3806 3.4650 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 3.3522 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 3.7704 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 3.7951 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 4.4213 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 5.0141 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 4.9845 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 4.3628 2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 5.8652 0.2735 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 0.8837 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 1.2518 2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 1.5843 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 0.8239 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -0.2235 -1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7097 1.2766 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 1.0860 -5.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7265 -0.4141 -4.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 0.7177 -5.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 2.7857 -4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 3.9598 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 0.0725 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 3.9847 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 3.3287 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 4.4438 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 5.4470 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 4.3399 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -0.1950 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 1.2334 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 1.1205 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 1.7501 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 1.6010 3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 0.1743 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 0.8984 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 0.8929 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 2.3660 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01142552 $$$$ ZINC01142553 -OEChem-08230709463D 46 48 0 1 0 0 0 0 0999 V2000 -2.5494 3.8677 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 3.1322 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 1.7493 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 1.7872 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 3.1731 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 3.8409 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 3.9765 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6375 4.3169 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 3.1270 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 1.8116 -0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4941 1.2143 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 1.0854 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 2.1038 -1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 2.4502 -2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 2.7230 -3.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 2.6390 -4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 2.2871 -3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 2.0197 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 3.0044 -6.3521 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 3.8835 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 2.8272 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 5.1288 0.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 6.2536 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 6.2747 -0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 7.4902 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 4.0504 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 3.2656 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 4.8191 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.1971 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 4.9207 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.1350 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 2.5118 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 2.9980 -4.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 2.2218 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 1.7446 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 4.8227 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 3.2763 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 4.0904 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 2.2835 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 2.2214 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 3.7631 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 7.2808 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 8.2981 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 7.7861 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01142553 $$$$ ZINC01233900 -OEChem-08230709463D 42 43 0 0 0 0 0 0 0999 V2000 1.1000 1.9766 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 2.3135 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 2.9581 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 3.2672 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 2.9325 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 2.2925 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 1.9765 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3427 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0039 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.5969 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.6938 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -2.0885 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 -2.7424 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -4.1187 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -4.8462 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -4.1985 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -2.8221 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 1.8418 2.8473 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 3.9698 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 5.3202 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 4.1925 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 3.1100 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 2.8041 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 1.8058 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 1.0762 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 3.2210 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 3.1754 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 -0.2235 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -2.1750 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 -4.6275 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -5.9226 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -4.7695 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -2.3168 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 5.9327 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 5.8284 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 5.1616 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 3.2304 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 4.7006 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 4.8050 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 2.9514 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 3.6182 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 2.1480 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC01233900 $$$$ ZINC01276131 -OEChem-08230709463D 39 43 0 0 0 0 0 0 0999 V2000 -5.3378 2.6282 2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 2.8978 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 2.9634 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 1.9686 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 2.2458 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 1.3811 0.2455 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 1.1186 -0.6550 -0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -0.0739 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 1.3093 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 2.0253 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 3.7224 0.5617 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 3.5836 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 4.3850 1.0321 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 1.6803 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 2.7922 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 0.4399 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 -0.6146 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -1.8984 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -2.1329 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -1.0951 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 0.1923 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -0.7585 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -1.1304 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 2.5807 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 1.6799 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 3.4318 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 3.8460 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 2.0941 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 0.9626 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -2.7149 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 -3.1332 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -1.2875 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 1.0015 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -0.1318 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 -1.6659 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 -1.7570 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -0.2229 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 -1.6760 1.4562 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 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 13 2 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 23 1 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 11 1 0 0 0 0 10 15 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 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC01276131 $$$$ ZINC01465799 -OEChem-08230709463D 47 51 0 1 0 0 0 0 0999 V2000 1.4167 2.0553 -0.0004 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 -0.7587 2.0326 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 2.0192 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5069 -0.3580 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 -0.5147 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -2.0194 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -2.7085 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -2.0064 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 -3.1943 0.1331 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 -4.6362 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -4.1430 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -5.1048 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -4.7629 1.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 -6.3948 1.6431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -6.7840 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -5.9126 0.8386 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 -8.1968 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 -8.6592 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 -9.9956 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -10.8839 1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 -10.4488 2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -9.0993 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -8.5835 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -7.3245 2.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -0.5389 0.0332 C 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 1.9439 1.6943 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 1.6553 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 3.1225 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 1.6811 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 1.6581 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.1091 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 1.6419 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.0001 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.3153 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -2.2114 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -2.4014 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -7.9749 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 -10.3561 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -11.9278 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -11.1470 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -9.2557 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -0.0240 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -0.3771 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 26 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 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > ZINC01465799 $$$$ ZINC01792141 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 1.2195 -2.1896 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -0.6826 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 0.0076 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 1.3962 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.0786 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 -0.8912 0.0111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 3.5634 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 4.2799 0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 5.6938 0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 4.1837 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 3.3951 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 2.0829 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 4.0032 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 5.3627 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2355 5.9250 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 5.1431 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 3.7943 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0803 3.2200 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 5.7632 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3084 5.0749 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 7.2536 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6572 5.5906 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -2.5455 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -2.5512 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -2.5619 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 -0.5325 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.9090 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 6.1348 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 5.2380 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 5.9733 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 6.9771 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1937 3.1897 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 2.1670 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6348 5.1979 -3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2737 5.5234 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4419 4.0131 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 7.7440 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4897 7.7021 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8508 7.3766 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7907 4.5288 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6226 6.0391 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2321 6.0810 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC01792141 $$$$ ZINC01808220 -OEChem-08230709463D 50 51 0 0 0 0 0 0 0999 V2000 1.1859 2.1009 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.4195 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.0345 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -0.6744 -0.0131 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 -0.0169 1.3919 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.1163 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 1.4967 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 3.4640 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 4.1821 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 4.3303 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 3.5051 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 4.3958 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7328 4.2954 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1734 5.6991 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2890 5.7626 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4612 6.9370 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4992 6.4395 2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 6.8716 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 5.6493 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 5.5682 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -0.8164 -0.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 3.1809 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 1.9668 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -1.7543 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5578 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 3.9584 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 3.6232 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 5.3795 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.9745 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 3.1047 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 2.6832 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 4.0679 -3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 5.4297 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4907 3.7100 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 3.8093 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1413 5.9252 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 6.4278 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9167 4.8336 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3335 5.9003 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1263 7.6894 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 7.3757 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 5.3520 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7829 6.8649 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 7.5961 2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 7.3257 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 4.7468 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4396 5.7388 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 5.7387 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 6.3275 -0.0290 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 23 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 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 27 1 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 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 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 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 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > ZINC01808220 $$$$ ZINC01809102 -OEChem-08230709463D 50 51 0 0 0 0 0 0 0999 V2000 -0.0557 4.1219 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 3.4062 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 2.0243 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3468 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 2.0646 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 3.4609 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 1.3499 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 0.1344 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 2.0452 -0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 1.3362 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.9712 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 -0.5495 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6244 -1.0292 2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 -2.1286 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6103 -1.7639 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7211 -1.8219 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2838 -0.4981 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3522 0.0639 -2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 1.5024 -1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4479 1.6430 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 2.2370 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 5.2017 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 3.9305 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 1.4725 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 4.0217 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 3.0150 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 0.4271 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 1.3384 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 1.4272 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -1.0170 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -0.8236 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4824 -1.4236 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -0.1935 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 -2.2262 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 -3.0739 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3124 -2.4705 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8442 -0.7561 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7338 -1.9914 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3863 -2.6369 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2723 -0.6666 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 0.2132 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 -0.5472 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8606 0.0505 -3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 2.1842 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 1.7452 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 0.6621 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 2.3009 -2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 3.2311 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 2.3077 0.0267 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 23 1 0 0 0 0 2 3 2 0 0 0 0 2 24 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 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 26 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 27 1 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 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 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 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 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > ZINC01809102 $$$$ ZINC01836185 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -1.4333 -0.5336 0.0129 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 -0.0176 1.4478 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 2.0759 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 1.4280 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 3.5474 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 4.2544 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 5.5692 -1.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 6.2639 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 5.6657 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 4.2436 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 3.5155 2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 3.6612 3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 2.9745 4.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 2.1524 4.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 2.0080 4.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 2.6843 2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 6.5878 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 7.9056 2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 8.0020 0.2829 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 9.0406 3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 8.5043 4.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 7.2196 4.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 6.0978 3.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 3.5057 -2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -1.6235 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 4.3064 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 3.0829 5.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.6207 5.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 1.3648 4.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 2.5706 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 9.4512 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 9.8173 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 9.2471 5.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 8.2885 4.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 7.3947 4.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 6.9290 5.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 5.2272 3.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 5.8295 4.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 3.3649 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 4.0768 -3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 2.5336 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 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 18 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 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 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 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC01836185 $$$$ ZINC02091125 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -1.7424 -1.0312 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -0.7773 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 -0.6630 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 0.1302 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -0.4914 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 0.2879 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 -0.0134 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 1.1835 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 2.1780 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 1.6936 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 2.3055 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 1.5373 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 2.1285 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4068 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 1.9849 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 3.8092 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8943 -1.3541 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5054 -2.3201 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 -3.5677 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -3.8578 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4707 -2.9003 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8845 -1.6512 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8185 -5.4274 -0.1104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -2.1692 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 -1.6059 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -1.5904 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 -0.0781 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -1.7303 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -0.2025 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -1.5689 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 1.3207 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 4.1776 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 4.1102 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 4.2273 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7416 -2.0936 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 -4.3180 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2381 -3.1314 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 -0.9049 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -2.5264 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.5064 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 -2.5640 0.4979 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 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 18 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 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 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 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 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 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02091125 $$$$ ZINC02094507 -OEChem-08230709463D 46 50 0 0 0 0 0 0 0999 V2000 -2.4808 1.8064 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 2.2731 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3448 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 1.7838 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 3.1379 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 4.0649 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 3.6268 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 4.5392 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 5.8527 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 6.6357 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 6.3633 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 5.5092 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 5.9405 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 7.2901 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 8.3951 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 8.3345 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 7.8576 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 0.5547 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -0.4733 -0.0114 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 3.6189 0.4658 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 1.1982 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 1.1157 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.2992 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -0.4346 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -0.3547 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 0.2179 -0.0694 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 1.6895 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 2.5423 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 0.8499 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 3.4714 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 6.0205 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 5.1899 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 7.3320 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 7.4213 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 8.2538 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 9.3663 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 7.6332 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 9.3250 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 8.3356 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 8.1386 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -1.5187 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 1.8318 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 1.6859 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 -1.0703 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.9274 1.6045 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 20 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 12 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 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 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 42 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC02094507 $$$$ ZINC02103462 -OEChem-08230709463D 43 47 0 0 0 0 0 0 0999 V2000 1.7979 5.9088 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 5.3666 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 5.6970 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 6.5372 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 6.6198 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6909 5.8733 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 5.0382 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 4.9384 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 4.2263 0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 4.4740 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 3.8651 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 4.6383 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 4.0204 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 4.7067 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 2.6956 0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 1.8788 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 2.4107 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 1.5664 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 0.2044 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -0.3195 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 0.5141 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -1.7901 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -2.6071 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -2.0109 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.6538 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 7.6635 -1.5651 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 6.7591 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 6.2284 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 5.1309 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 7.1194 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7061 5.9478 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 4.4627 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 5.7071 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 1.9747 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 0.0955 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -1.9640 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -2.1049 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -2.5622 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -3.6436 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -2.6746 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -1.8830 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -0.8035 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.1505 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 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 26 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 25 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 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02103462 $$$$ ZINC02179328 -OEChem-08230709463D 47 48 0 0 0 0 0 0 0999 V2000 -3.6142 2.3200 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 1.4158 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 1.9284 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 3.6861 0.0376 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 3.6492 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2128 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 1.1435 1.9025 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.1874 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 0.8210 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -0.6995 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -1.1855 2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -2.2879 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 -1.9303 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2153 -1.9894 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7846 -0.6686 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -0.1026 -2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 1.3379 -1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 1.4859 -1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 2.0827 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 1.9789 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 0.3514 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 4.4811 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.8724 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 0.2785 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 1.1834 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 1.2807 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.1665 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -0.9694 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -1.5787 3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.3531 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 -2.3828 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -3.2331 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8032 -2.6401 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3433 -0.9235 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 -2.1543 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 -2.8078 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7723 -0.8420 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 0.0427 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -0.7093 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 -0.1188 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 2.0173 -2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 1.5793 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 0.5071 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 2.1449 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 3.0787 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 2.1496 0.0507 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 21 1 0 0 0 0 2 3 2 0 0 0 0 2 22 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 23 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 24 1 0 0 0 0 9 20 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > ZINC02179328 $$$$ ZINC02197206 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 -3.3454 2.7868 1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 1.7659 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 1.5433 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 0.4731 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 -0.1886 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -1.1713 -2.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -1.5202 -2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -0.8827 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 0.1210 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 0.9236 0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 0.8956 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 2.2469 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 1.5392 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 2.8646 -0.5892 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 4.2166 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 3.5741 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 5.5783 -0.2766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 6.0770 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 6.0434 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 6.5642 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 8.0023 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 8.0358 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 7.5150 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 3.7565 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 2.4817 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 2.8608 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 0.0774 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 -1.6802 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -2.2988 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -1.1606 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.4727 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 6.2013 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 5.4474 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 6.6729 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 5.0189 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 5.9347 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 6.5403 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 8.3733 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 8.6318 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 7.4063 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 9.0603 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 7.5389 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 8.1445 -0.2630 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 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 27 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 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 31 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 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > ZINC02197206 $$$$ ZINC02292584 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -7.3743 -2.9316 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.1675 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -0.5179 1.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.1211 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 1.4088 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.2356 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.9070 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.0413 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.0539 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.2223 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.6552 1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.0816 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4703 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.2673 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.6999 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3318 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.5241 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9671 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.5308 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0737 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.0593 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5486 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 5.0771 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 5.5437 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 5.0545 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 3.5259 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 -2.3907 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 -3.0235 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 -3.9249 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.7083 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.0755 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.9122 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.3353 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.3285 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.8958 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1907 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.4318 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0153 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.4365 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 1.4743 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.4672 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.1407 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.2162 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 5.4849 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 5.4257 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 6.6326 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.1358 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.4623 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 5.3868 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.1773 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 3.1181 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02292584 $$$$ ZINC02292584 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -7.3743 -2.9316 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.1675 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -0.5179 1.0256 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.1211 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 1.4088 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.2356 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.9070 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 3.0413 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 1.0539 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -0.2223 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -0.6552 1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.0816 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.4703 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.2673 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -2.6999 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3318 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -0.5241 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9671 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 1.5308 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0543 1.0737 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 3.0593 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 3.5486 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 5.0771 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 5.5437 2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 5.0545 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 3.5259 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 -2.3907 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 -3.0235 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 -3.9249 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.7083 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.0755 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.9122 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -4.3353 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -3.3285 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.8958 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.1907 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.4318 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.0153 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 1.4365 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 1.4743 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.4672 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 3.1407 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 3.2162 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 5.4849 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 5.4257 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 6.6326 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.1358 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 5.4623 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 5.3868 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 3.1773 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 3.1181 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02292584 $$$$ ZINC02292585 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -9.3785 -3.0315 3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1601 -4.0224 4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0282 -2.4968 4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8774 -3.1288 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -2.7887 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -2.1568 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02292585 $$$$ ZINC02292585 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -9.3785 -3.0315 3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1601 -4.0224 4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0282 -2.4968 4.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8774 -3.1288 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -2.7887 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -2.1568 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > ZINC02292585 $$$$ ZINC02297455 -OEChem-08230709463D 54 57 0 1 0 0 0 0 0999 V2000 0.6129 -0.4879 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.0165 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.5081 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 1.8264 -0.0160 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 2.1499 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 3.4401 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.8675 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 3.7097 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 4.8623 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 2.6394 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 1.3445 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.1383 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 0.2107 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.0767 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 -2.1139 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 -1.8746 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -0.6004 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 0.4426 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 1.8203 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 2.8858 -0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3071 2.8554 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 4.2613 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 4.4841 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 5.8598 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 5.9290 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 5.7062 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 4.3306 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.1142 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.1309 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -1.5779 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.3405 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -0.1488 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -1.5980 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -0.1511 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -1.2637 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -3.1131 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -2.6872 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1029 -0.4219 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.9578 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 1.9239 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 1.8735 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 3.6169 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 3.0543 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 5.0334 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 3.7121 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 4.4348 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5005 6.6318 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0522 6.0184 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6484 6.9090 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 5.1569 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 6.4783 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 5.7556 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 4.1719 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 3.5585 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02297455 $$$$ ZINC02297455 -OEChem-08230709463D 54 57 0 1 0 0 0 0 0999 V2000 0.6129 -0.4879 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.0165 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.5081 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 1.8264 -0.0160 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 2.1499 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 3.4401 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 4.8675 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 3.7097 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 4.8623 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 2.6394 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 1.3445 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.1383 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 0.2107 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.0767 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 -2.1139 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 -1.8746 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -0.6004 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 0.4426 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 1.8203 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 2.8858 -0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3071 2.8554 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 4.2613 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 4.4841 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 5.8598 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 5.9290 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 5.7062 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 4.3306 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.1142 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.1309 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -1.5779 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.3405 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -0.1488 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -1.5980 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -0.1511 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -1.2637 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -3.1131 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -2.6872 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1029 -0.4219 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.9578 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 1.9239 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 1.8735 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 3.6169 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 3.0543 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 5.0334 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 3.7121 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0553 4.4348 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5005 6.6318 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0522 6.0184 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6484 6.9090 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 5.1569 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 6.4783 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 5.7556 3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 4.1719 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 3.5585 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02297455 $$$$ ZINC02297456 -OEChem-08230709463D 54 57 0 1 0 0 0 0 0999 V2000 -7.4862 -2.1212 5.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3624 -3.0748 3.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 -1.6201 5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2679 -3.1122 5.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5673 -1.5364 4.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3532 -2.7552 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7801 -3.1696 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1441 -4.0659 4.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0819 -2.5738 4.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02297456 $$$$ ZINC02297456 -OEChem-08230709463D 54 57 0 1 0 0 0 0 0999 V2000 -7.4862 -2.1212 5.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0726 -2.2541 3.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3624 -3.0748 3.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 -0.6085 2.9543 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 0.0471 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 1.3367 2.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 3.1881 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.8476 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 2.9840 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 1.0040 2.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.2738 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -0.7192 3.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 -1.1204 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.5110 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.2944 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7119 3.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -1.3428 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -0.5485 3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.9435 3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.4942 2.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8670 3.0231 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 1.0361 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.5450 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.0870 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 1.6485 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 1.1396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.5978 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 -1.6201 5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2679 -3.1122 5.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5673 -1.5364 4.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3532 -2.7552 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7801 -3.1696 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1441 -4.0659 4.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0819 -2.5738 4.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -2.9644 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -4.3634 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -3.3299 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.8952 3.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.1754 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.4105 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.4235 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.3584 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 3.3766 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -0.0530 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 1.1449 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 2.6341 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.0021 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 1.4495 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.7376 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.3222 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 1.5397 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 0.0505 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 2.6867 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.2352 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > ZINC02297456 $$$$ ZINC02326793 -OEChem-08230709463D 46 49 0 1 0 0 0 0 0999 V2000 -4.5894 -0.2049 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3672 0.4559 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 1.2509 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 1.6781 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0415 2.4905 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2575 2.6990 2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4013 2.1073 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3314 1.3011 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1031 1.0761 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 0.3404 -0.6131 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3153 -0.1802 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 1.6239 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 2.9243 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 2.7740 0.6226 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 1.0095 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 0.6945 0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 0.1885 0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 0.7597 0.4692 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3004 1.7545 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 0.8574 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.4539 2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 0.5563 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 0.4585 -0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7261 1.4534 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -0.1380 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.4391 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 -1.1451 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 -0.4010 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 0.4533 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 2.9538 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3288 3.3283 3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3554 2.2810 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2267 0.8447 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 3.8016 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -0.7638 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 1.4969 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -0.1374 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 1.5235 3.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 2.4488 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -0.4386 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 0.9812 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -1.1328 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 -0.2076 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -0.5087 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 -0.0141 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 -1.4340 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 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 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 34 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 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC02326793 $$$$ ZINC02387692 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 -1.5076 0.3793 5.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 0.7676 4.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 2.2872 3.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 0.1433 3.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -0.1602 1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 0.0988 1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -0.7812 0.9557 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 0.7459 -0.7005 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -2.3981 -0.4714 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 -2.1644 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -3.1232 1.6227 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4780 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.1614 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 3.5412 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2464 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.5739 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 2.1942 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 5.7532 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 6.2471 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 7.7769 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5529 8.2833 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 7.7895 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 6.2597 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 0.7092 5.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.8555 6.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 -0.7033 5.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 0.4377 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 2.7634 4.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 2.6171 4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 2.5638 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -0.3174 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -4.0644 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 -2.8554 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 1.6119 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 4.0716 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 4.1297 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 1.6702 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 6.1305 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 5.8698 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 5.8863 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 8.1542 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 8.1288 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 9.3732 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 7.9061 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 8.1668 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 8.1503 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 5.9078 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 5.8824 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 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 11 12 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > ZINC02387692 $$$$ ZINC02395404 -OEChem-08230709463D 44 46 0 1 0 0 0 0 0999 V2000 -6.3642 4.7598 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 3.4868 2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8886 2.9967 3.2402 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6782 3.7991 3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 1.7974 3.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 2.5973 2.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 2.6156 3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 3.0075 4.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 3.0148 5.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 2.6525 4.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 2.2695 3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 2.2445 2.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 1.8134 1.3495 N 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 -0.1080 1.8449 2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 1.7103 2.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 0.7736 3.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.6483 4.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 1.4587 3.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 2.3941 2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 2.5238 2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 1.3009 3.7529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 3.4400 6.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0812 5.1090 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 5.5307 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4121 4.5467 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 2.7159 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8471 3.7000 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6837 0.9950 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7563 1.4483 4.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3964 2.0946 4.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 2.3198 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 3.3055 5.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 0.1443 4.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.0797 4.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 3.0236 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 3.2540 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 2.5697 7.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 3.8903 6.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 4.1675 6.8979 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 5 1 0 0 0 0 3 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 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 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC02395404 $$$$ ZINC02395405 -OEChem-08230709463D 44 46 0 1 0 0 0 0 0999 V2000 -6.9930 0.8157 2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0790 2.3328 2.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8886 2.9966 3.2402 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8561 2.6833 4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0396 4.5175 3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 2.5972 2.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 2.6156 3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 3.0075 4.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 3.0148 5.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 2.6519 4.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 2.2695 3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 2.2445 2.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 1.8134 1.3495 N 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 -0.1080 1.8449 2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 1.7103 2.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 0.7737 3.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 0.6493 4.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 1.4597 3.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 2.3944 2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 2.5238 2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 1.3028 3.7549 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 3.4404 6.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 0.4500 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0114 0.5736 3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8411 0.3428 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0068 2.6985 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0606 2.5749 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 4.8309 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9628 4.8147 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 4.9905 3.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 2.3198 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 3.3054 5.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 0.1444 4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -0.0784 4.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 3.0237 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 3.2537 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 2.5703 7.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 3.8906 6.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 4.1681 6.8975 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 5 1 0 0 0 0 3 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 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 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC02395405 $$$$ ZINC02405385 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 8.5807 6.3811 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 5.6125 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 5.7032 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 5.0022 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 4.2007 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 4.1171 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 4.8195 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9047 4.7268 2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 3.4457 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 2.0572 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 1.3618 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -0.0451 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -0.7030 -0.0137 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 1.3576 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 2.0691 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 3.4938 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 4.1317 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 5.8518 0.0168 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 5.6453 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 6.4986 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 4.3094 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 -0.7652 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -2.2099 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 1.3808 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4225 7.3651 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 5.8390 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9288 6.4950 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 6.3243 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 5.0744 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 3.5014 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6612 5.5033 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.7478 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9290 4.8624 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -0.6004 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 1.8878 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -0.9431 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -1.7195 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 -0.1833 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -2.5677 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -2.5853 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -2.5666 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 1.1903 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 24 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 15 36 1 0 0 0 0 16 17 2 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02405385 $$$$ ZINC02429676 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 4.4033 -1.0247 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -1.0904 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -0.1113 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 1.0997 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 1.7953 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 1.3045 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 0.1113 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.6126 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 -1.7803 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -2.0716 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -3.2701 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 -3.1754 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -4.3427 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 -4.2519 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 -5.5554 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -5.7246 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -4.6127 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -4.7851 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -6.0519 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -7.1504 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -6.9929 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -6.2442 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -5.4723 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -7.7327 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -5.7229 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 3.3010 1.5928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 -0.5883 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -0.4081 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -2.0303 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.4850 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.8662 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -0.2604 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 -2.2121 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -3.9305 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -8.1389 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -7.8555 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -5.8436 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -5.6114 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -4.4119 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -8.2826 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -7.8717 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -8.1040 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -4.6625 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -5.8620 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -6.2729 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 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 26 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC02429676 $$$$ ZINC02437366 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -2.8618 0.3433 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 -0.0192 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -0.9255 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 -0.7213 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3750 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 2.0719 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 1.4201 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 0.0835 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6484 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -2.0037 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -2.1159 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 -0.8345 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -0.5103 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 0.3999 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 0.7022 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5739 0.0960 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -0.8125 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 -1.1183 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2678 0.4760 -0.0856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 3.5788 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 4.0804 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 4.0944 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 4.0916 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -0.5665 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 0.8657 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 0.9889 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 0.8906 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 -1.1837 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 -0.4031 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -1.8352 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -1.6910 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 1.9088 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -3.0449 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 0.8702 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 1.4101 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7472 -1.2829 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -1.8273 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 3.7150 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 5.1703 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 3.7130 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 3.7371 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 5.1844 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 3.7291 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 3.7243 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 5.1816 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 3.7343 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC02437366 $$$$ ZINC02442259 -OEChem-08230709463D 43 46 0 1 0 0 0 0 0999 V2000 -1.4657 3.6025 2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.1091 1.2752 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2730 3.4864 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 3.1225 -1.2231 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2491 3.4998 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 3.6159 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 3.6078 -2.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 3.7559 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 4.1735 -4.7782 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 4.2540 -5.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 3.8985 -5.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 3.4401 -3.9823 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 4.7258 -7.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 4.8627 -8.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 5.3206 -9.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 5.4946 -10.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 5.5037 -8.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 5.1414 -7.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 5.2267 -6.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6927 5.6663 -7.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 6.0244 -8.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 5.9454 -9.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 5.7499 -6.5248 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 3.2252 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 3.2414 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 4.6924 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 1.2182 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 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 -1.5044 4.7058 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 3.2386 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 3.8254 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 3.8986 -6.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 4.6418 -8.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 4.9485 -5.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 6.3676 -9.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5917 6.2265 -10.4064 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 9 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 39 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 40 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 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 M END > ZINC02442259 $$$$ ZINC02680053 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 4.2315 8.4025 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 7.8669 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 8.2413 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 8.4797 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 6.3671 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 5.7912 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 4.4170 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 3.6132 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 4.1948 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 5.5698 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 2.2221 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 1.4600 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 0.0392 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -0.8170 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -2.1495 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -2.3442 0.2603 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.6307 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 0.0307 0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 1.3497 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 2.0432 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 -3.2292 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -2.6030 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 -1.3353 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9485 -0.2477 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 7.9659 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 9.4873 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 8.1358 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 7.8597 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 9.3261 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 7.8047 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 8.2130 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 9.5645 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 8.0981 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 6.4167 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 3.9679 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 3.5726 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 6.0228 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 1.7907 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 1.8744 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -3.9949 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -3.6740 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -2.3472 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -3.3097 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9712 -0.9826 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 -1.5612 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 0.0718 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 0.6025 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 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 20 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 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 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC02680053 $$$$ ZINC02814424 -OEChem-08230709463D 43 46 0 1 0 0 0 0 0999 V2000 -0.0147 1.5214 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.0085 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -0.5167 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -0.5378 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.5007 -1.2519 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1950 -0.1398 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -2.0319 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -2.5345 -2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -1.8493 -2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -0.7113 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -0.2776 -3.0169 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -1.6188 -4.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -2.3660 -3.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.5479 -4.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -4.2557 -4.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -3.8297 -5.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -3.8748 -3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -3.0478 -5.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -1.9469 -5.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 -3.4399 -6.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 -2.8116 -7.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 -3.4020 -7.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0154 -4.5443 -8.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 -4.8458 -7.8072 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 0.0221 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 1.8986 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 1.8834 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 1.8721 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -0.1660 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -1.6066 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 -0.1395 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -0.1758 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.6277 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -0.1871 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -2.3858 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -2.4145 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -2.2944 -3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -3.6136 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9508 -1.8998 -6.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 -2.9598 -8.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 -5.1250 -9.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 1.0896 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.1518 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02814424 $$$$ ZINC02814424 -OEChem-08230709463D 43 46 0 1 0 0 0 0 0999 V2000 -0.0147 1.5214 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.0085 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -0.5167 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -0.5378 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.5007 -1.2519 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1950 -0.1398 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -2.0319 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -2.5345 -2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -1.8493 -2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -0.7113 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -0.2776 -3.0169 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -1.6188 -4.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -2.3660 -3.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.5479 -4.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -4.2557 -4.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -3.8297 -5.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -3.8748 -3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -3.0478 -5.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -1.9469 -5.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 -3.4399 -6.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 -2.8116 -7.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 -3.4020 -7.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0154 -4.5443 -8.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 -4.8458 -7.8072 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 0.0221 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 1.8986 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 1.8834 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 1.8721 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -0.1660 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -1.6066 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 -0.1395 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -0.1758 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.6277 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -0.1871 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -2.3858 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -2.4145 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -2.2944 -3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -3.6136 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9508 -1.8998 -6.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 -2.9598 -8.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 -5.1250 -9.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 1.0896 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.1518 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02814424 $$$$ ZINC02845594 -OEChem-08230709463D 49 51 0 1 0 0 0 0 0999 V2000 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 0.8062 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 1.2507 2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 2.4672 3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 3.2351 2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 2.7781 1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 4.5601 3.5408 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4857 4.6652 3.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 4.6495 5.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 4.2917 5.1135 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8421 4.3980 6.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 2.8965 4.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 5.1986 4.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 6.2842 4.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 7.1169 3.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 6.8644 2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 5.7784 2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 4.9485 2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 5.4326 0.1911 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 3.6669 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 6.0737 5.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 5.6317 2.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 6.1195 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 5.6662 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 7.2326 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -0.1384 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 0.6538 3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 3.3698 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 2.2831 5.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 6.4817 5.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 7.9651 4.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 7.5154 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 4.1032 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 3.9158 5.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 3.7320 6.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 2.6530 5.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 6.7701 4.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 6.1355 6.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 6.3302 5.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 7.5080 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 8.0974 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 6.8976 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02845594 $$$$ ZINC02845595 -OEChem-08230709463D 49 51 0 1 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 1.8396 3.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 1.3816 4.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 0.1587 4.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -0.6010 4.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -0.1324 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -1.9271 4.7574 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9791 -1.7932 5.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -2.4932 5.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -1.4174 6.6251 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2495 -1.8204 7.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -0.2893 5.8583 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -0.9573 7.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -0.0637 6.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 0.3542 7.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -0.1123 8.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -1.0018 9.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -1.4243 8.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -1.6399 11.2364 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -2.8881 4.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -3.7221 6.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -2.8590 3.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -2.8831 3.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -2.1498 3.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -3.8247 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 2.7900 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.9734 4.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -0.7193 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 0.1378 6.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 0.3046 5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 1.0488 7.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 0.2180 9.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -2.1186 9.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 -3.2808 5.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 -3.6523 4.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -2.0125 4.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -3.4398 7.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -4.4851 5.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -4.1167 7.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -4.4012 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -4.5026 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -3.2515 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02845595 $$$$ ZINC02845596 -OEChem-08230709463D 49 51 0 1 0 0 0 0 0999 V2000 4.0914 2.4575 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 2.1889 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.4172 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 2.0935 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3865 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -0.6812 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0361 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -2.1860 -0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4672 -2.5379 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.7725 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -2.1425 0.2932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1490 -2.5862 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -0.7018 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -2.3671 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -1.5851 2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -1.7869 3.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -2.7783 4.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -3.5645 3.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -3.3584 2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 -4.9211 4.6846 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -4.2878 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -2.4600 -1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -2.6221 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 -2.7565 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 -2.5175 0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 -3.2053 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 1.5096 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 3.0384 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 3.0156 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 3.1368 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 1.6079 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 3.1734 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9135 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -0.4868 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -0.2418 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -0.8137 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.1729 4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -2.9390 5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.9718 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -4.7027 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -4.7335 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -4.5066 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 -1.3800 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.9082 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 -2.8690 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.3715 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 -2.4365 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1306 -4.1327 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02845596 $$$$ ZINC02845597 -OEChem-08230709463D 49 51 0 1 0 0 0 0 0999 V2000 8.0405 -3.7168 -1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 -2.3322 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 -2.4189 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -2.6858 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -2.7674 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 -2.5814 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -2.3099 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -2.2311 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -2.0906 -2.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8600 -2.5598 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -2.6964 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.1863 -0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3016 -2.5697 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 -2.6729 0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6794 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 0.0260 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 1.4080 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 2.0857 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 1.3805 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.0029 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 2.3068 -0.5320 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -4.2221 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 -2.2747 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.6653 -2.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -0.0929 -3.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -0.7607 -3.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 1.3828 -3.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 -4.4101 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 -4.0726 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0459 -3.6541 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6020 -1.6390 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 -1.9764 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 -2.8299 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -2.9761 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -2.0231 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -3.0516 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -0.5031 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.9586 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 3.1655 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -0.5540 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -4.6520 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -4.5827 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -4.5186 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -1.1873 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -2.6379 -3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -2.6984 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 1.9332 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 1.5763 -4.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 1.7061 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC02845597 $$$$ ZINC02851344 -OEChem-08230709463D 44 45 0 0 0 0 0 0 0999 V2000 -2.2435 4.1935 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 3.4552 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 2.0741 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.3945 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 2.1064 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 3.4870 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 4.1613 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 6.2561 -0.0099 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 1.3726 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 -0.1043 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -2.1685 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -2.8494 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -4.2250 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -4.9305 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -4.2622 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -2.8864 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -6.4335 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 -7.0421 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -6.9198 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -6.8645 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 4.3767 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 3.5931 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 5.1448 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 1.5233 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 4.0410 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 1.2009 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 1.9705 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 0.4158 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -0.4772 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 -2.3002 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.7527 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -4.8188 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -2.3659 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -6.7350 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -8.1292 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 -6.6956 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -6.4863 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -8.0069 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -6.6128 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 -6.5180 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -7.9516 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 -6.4309 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > ZINC02851344 $$$$ ZINC03170884 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -3.7939 1.8971 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 2.1610 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 2.9020 2.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 3.1517 3.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 2.6505 3.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 1.8991 2.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.6568 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 0.8465 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 1.3544 2.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 2.9137 5.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 2.1099 5.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 4.1483 5.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 5.1576 4.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 6.0614 4.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 5.7562 5.8525 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 4.6067 6.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 3.9142 7.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 2.6128 7.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 1.9733 8.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 2.6202 9.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 3.9095 9.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 4.5619 8.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 6.1827 8.7680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 1.9802 6.3620 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 5.2311 2.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 3.9633 4.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 3.4422 2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 0.9747 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 2.7262 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 1.7995 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -0.2084 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 0.9857 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 1.1759 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 2.0392 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 1.2499 3.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 0.3802 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 0.9665 8.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 2.1164 10.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 4.4088 10.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 5.6355 3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 5.8789 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 4.2320 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 5.0230 4.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 3.7774 5.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 3.6767 5.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 4.4317 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 2.7733 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 3.5124 3.6531 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 27 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 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 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 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 M END > ZINC03170884 $$$$ ZINC03184376 -OEChem-08230709463D 50 51 0 0 0 0 0 0 0999 V2000 1.1859 2.1007 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.4190 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 0.0343 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -0.6744 -0.0131 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 -0.0169 1.3919 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.1164 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 1.4968 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 3.4640 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 4.1822 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 4.3304 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 3.5054 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 4.3961 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7327 4.2958 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1733 5.6995 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2889 5.7630 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 6.9374 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 6.4398 2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 6.8718 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 5.6495 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 5.5684 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -0.8927 -0.0414 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 3.1806 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.9662 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 -1.7543 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5579 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 3.9585 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 3.6234 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 5.3797 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.9746 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 3.1050 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 2.6834 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 4.0682 -3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 5.4299 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4907 3.7103 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 3.8097 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1411 5.9256 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4370 6.4281 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9166 4.8340 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3334 5.9007 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1261 7.6898 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 7.3761 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5459 5.3523 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 6.8652 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 7.5963 2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 7.3259 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 4.7470 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 5.7389 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 5.7388 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 6.3277 -0.0290 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 23 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 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 27 1 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 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 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 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 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > ZINC03184376 $$$$ ZINC03210615 -OEChem-08230709463D 40 42 0 0 0 0 0 0 0999 V2000 2.0884 3.9160 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 2.4721 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 2.0440 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 0.7145 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -0.1949 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.2122 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 1.5628 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.9566 1.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 1.1187 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 -0.2214 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 -0.7017 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -2.0350 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 -2.6811 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -1.9385 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7293 -2.5799 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7355 -3.9604 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 -4.7024 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -4.0669 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1121 -4.8346 -3.1134 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 1.6257 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -1.6047 -0.7543 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5653 -1.9599 -1.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -2.4095 0.0582 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8020 0.2758 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 4.0460 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 4.2019 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 4.5443 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 2.7476 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -0.8865 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -2.5191 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -0.8607 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 -2.0034 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -5.7798 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 -4.6466 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 1.9665 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 2.4550 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 0.8221 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 0.3885 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -0.7693 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 0.8910 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03210615 $$$$ ZINC03287030 -OEChem-08230709463D 48 52 0 1 0 0 0 0 0999 V2000 0.0174 -0.1074 6.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 0.2415 5.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -0.3479 4.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -0.1234 2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 0.8182 2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 1.2448 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 2.1559 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 2.4888 2.7856 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 1.4090 3.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 1.1268 4.8751 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 2.7551 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 2.4615 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 0.9784 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 0.7079 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -0.7639 1.9423 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -1.8175 2.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4336 -1.5665 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -1.9187 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -3.1599 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -4.4007 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -4.3115 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -3.1245 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -3.1100 3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -4.2750 3.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -5.4670 2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -5.4833 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 0.5675 6.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -0.0076 7.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -1.1346 6.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 3.8328 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 2.3118 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 3.0719 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 2.6869 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 0.7142 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 0.3749 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -0.3653 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 1.2088 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -0.5155 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -2.0126 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -1.0276 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -3.1606 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -3.1561 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -4.4823 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -5.2855 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -2.1790 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -4.2556 3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -6.3826 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -6.4149 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC03287030 $$$$ ZINC03290704 -OEChem-08230709463D 44 47 0 1 0 0 0 0 0999 V2000 -2.4565 3.2926 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.8632 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 1.7645 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 1.3640 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 2.0673 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 3.1745 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 3.5708 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 3.8882 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 3.2182 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 3.9425 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 5.3914 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 5.8265 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 4.3559 0.3880 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 3.1550 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 1.8375 0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 1.2213 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.8954 0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 -0.2852 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 7.2479 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 8.1513 0.6503 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2109 8.0305 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 7.7479 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 6.3816 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 9.6114 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 4.0020 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 2.4205 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 3.7657 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 1.2154 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 0.5029 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 1.7564 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 4.4311 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 4.8531 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -0.6555 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 -0.6229 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 -0.6669 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 7.5190 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 7.3634 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 7.6959 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 8.4909 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 6.0377 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 6.4615 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 10.2495 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7192 9.8962 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2227 9.7288 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03290704 $$$$ ZINC03290706 -OEChem-08230709463D 44 47 0 1 0 0 0 0 0999 V2000 4.4540 -5.7740 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 -4.3880 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -3.6817 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -2.4099 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -1.8428 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -2.5473 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -3.8249 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 -1.9745 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -0.6069 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -0.0003 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -0.6317 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 0.1776 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 1.8057 0.3219 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 1.3974 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 2.0804 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 1.4621 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 0.1540 0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 2.2656 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -0.2191 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 -1.6449 -0.6137 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5982 -1.6329 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -2.5267 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -2.1357 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 -2.1951 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 -6.5070 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -5.8558 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -5.9617 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -4.1245 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -1.8612 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5474 -0.8512 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -4.3772 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -2.5353 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 2.5908 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 3.1378 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 1.6492 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 0.4665 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -0.1922 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -3.5715 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 -2.3938 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -2.3893 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -2.6692 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5689 -2.1988 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 -1.5661 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 -3.2124 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03290706 $$$$ ZINC03358719 -OEChem-08230709463D 48 52 0 1 0 0 0 0 0999 V2000 0.4301 -0.2634 2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 0.9530 3.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9038 0.6785 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 2.0782 2.5612 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3868 2.2683 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 1.7221 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 2.8380 1.9745 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3155 2.9772 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 2.5464 3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 2.9026 4.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 3.3757 3.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8892 3.9812 3.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 4.0659 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.4092 4.5419 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 0.8266 5.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.1695 6.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 2.1023 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 2.2626 7.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 1.1605 8.8309 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 0.5139 7.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -0.3564 8.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -0.6351 7.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -0.0609 6.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 2.8604 5.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 4.2547 5.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 4.9551 4.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 4.2767 2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 2.8935 2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 2.1822 4.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 0.0322 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -0.6570 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -1.0321 3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 1.7371 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 0.7448 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.4930 3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 3.1754 3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 2.0242 4.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 3.7052 5.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 4.9263 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 4.3229 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 2.1199 4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 2.9048 7.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -1.3504 7.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 4.7854 6.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 6.0350 4.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 4.8291 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 2.3693 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 1.1024 4.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03358719 $$$$ ZINC03400290 -OEChem-08230709463D 48 50 0 1 0 0 0 0 0999 V2000 -2.2986 2.6305 -2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 2.2315 -1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8583 1.1742 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 2.4763 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 1.8270 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 2.2262 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 2.7831 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 3.0712 2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 2.7776 3.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 2.0894 2.7538 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 2.9785 4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 3.4678 5.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 2.6215 5.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 2.9276 7.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 3.4988 7.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 3.7994 8.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 3.5323 9.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 2.9634 9.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 2.6559 8.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 2.0305 7.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 1.8698 8.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 0.6577 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 2.9293 6.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 3.0633 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 2.0324 -3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 2.4568 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 3.6867 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 3.5484 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 2.0339 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 0.7423 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 2.1718 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 3.5134 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 2.1522 5.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 3.7079 6.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 4.2432 9.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 3.7684 10.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 2.7555 10.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 1.2295 9.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 1.4175 8.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 2.8478 9.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 0.7583 6.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 0.2523 6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 -0.0154 7.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 3.8731 7.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 2.4331 6.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 3.1218 5.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 4.1226 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 2.7900 -0.0448 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 24 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > ZINC03400290 $$$$ ZINC03400293 -OEChem-08230709463D 48 50 0 1 0 0 0 0 0999 V2000 -2.2862 -10.6351 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -9.1587 1.7427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0518 -9.0613 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -8.3740 2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 -6.9627 2.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -6.4092 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -7.1033 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -6.3711 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 -5.0091 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -4.7732 1.2584 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -4.0176 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -4.3649 -2.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 -2.7212 -0.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -1.7664 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -2.1464 -2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -1.2000 -3.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 0.1239 -3.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 0.5044 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -0.4372 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -0.0215 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 1.4434 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -0.1868 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 -0.8990 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -8.6118 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 -10.7336 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -11.1949 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -11.0285 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -8.8787 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -8.3072 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9842 -7.0112 3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 -6.3250 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 -6.8513 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.4504 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -3.1800 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -1.4941 -3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 0.8622 -3.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 1.5390 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 2.0685 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 1.5611 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 1.7440 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 0.2052 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -1.2437 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 0.3605 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -0.8874 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 -1.9211 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -0.5136 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -9.0831 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 -8.8203 -0.3420 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 24 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > ZINC03400293 $$$$ ZINC03428142 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 0.0820 -2.8533 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -2.0897 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 -2.0466 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -1.3478 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 -0.6925 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.7320 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.4336 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 0.0927 -1.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 0.0110 -2.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -0.5924 -3.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 -1.7744 -3.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 0.1748 -4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -0.2473 -6.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 0.6841 -7.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 1.9359 -6.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 1.8977 -5.0865 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 3.1049 -7.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 3.4884 -8.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 2.5424 -9.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 1.1444 -8.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.3133 -8.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 -1.3017 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -3.8836 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -2.3869 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 -2.8419 2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 -2.5603 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 -1.4690 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 0.9330 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 -1.2713 -6.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 3.9470 -7.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 2.8147 -8.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 3.4404 -7.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 4.5052 -8.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 2.9798 -9.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 2.4718 -10.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 1.2003 -7.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 0.6534 -9.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -0.7485 -8.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.5436 -9.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -0.4444 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -1.2093 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -2.2179 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 22 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 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC03428142 $$$$ ZINC03457026 -OEChem-08230709463D 47 50 0 1 0 0 0 0 0999 V2000 -1.9894 -1.1031 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.5466 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 0.0820 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 1.4400 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 2.0175 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 1.2382 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 -0.1199 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -0.7035 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -2.0780 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -2.7502 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 -4.1680 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -5.1069 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -6.4162 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -6.4794 -0.4934 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 -4.7423 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -4.0004 -0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 -2.6889 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -2.0822 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -1.8638 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -7.5662 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -7.0130 -0.6816 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8085 -6.6724 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 -5.8366 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -4.6458 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -8.1079 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 -1.5577 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -1.8546 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -0.2934 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 0.2049 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -1.3562 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 2.0520 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 3.0795 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 1.6926 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -0.7279 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -2.5610 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 -1.5824 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8609 -0.9648 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8306 -2.4474 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -8.0953 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -8.2472 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 -6.1328 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -5.5521 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.8603 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -4.2656 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -7.7090 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -8.9439 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -8.4508 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03457026 $$$$ ZINC03457029 -OEChem-08230709463D 47 50 0 1 0 0 0 0 0999 V2000 0.4370 5.0650 -2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 5.1335 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 3.7428 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 3.0333 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 1.7554 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 1.1872 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 1.8909 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 3.1731 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 3.8884 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 3.2185 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 3.9428 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 5.3917 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 5.8263 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2487 4.3553 0.3882 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 3.1550 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8919 1.8374 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 1.2212 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 1.8956 0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -0.2853 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 7.2474 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 8.1554 -0.0993 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4409 8.0426 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 7.7442 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 6.3828 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 9.6128 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 4.4551 -3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 6.0709 -2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 4.6202 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 5.5783 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 5.7435 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 3.4756 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 1.2011 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 0.1903 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 1.4452 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 4.8543 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -0.6551 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.6231 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -0.6673 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 7.5072 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 7.3706 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 7.6816 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 8.4888 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 6.0323 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 6.4733 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 9.8969 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 10.2554 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 9.7243 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03457029 $$$$ ZINC03818806 -OEChem-08230709463D 57 61 0 1 0 0 0 0 0999 V2000 -4.1634 4.3215 -5.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 4.0279 -3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 4.7317 -2.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 4.2942 -1.7487 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 3.1695 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 2.6617 -3.4928 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 2.5190 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 1.3718 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 1.0144 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 1.7213 1.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8062 1.1582 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 3.0228 0.6376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2997 3.7410 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 4.1697 2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 2.9850 3.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1248 2.3350 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 2.1550 2.7499 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6545 2.7467 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 0.9191 3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 1.3596 4.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 2.4862 5.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 3.4775 4.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8221 3.8436 5.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 4.3260 7.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 3.1930 7.7705 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0622 2.3238 7.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 2.8210 6.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 3.6212 9.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 4.7521 4.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 3.8988 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 4.9233 -5.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 3.3848 -5.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0890 4.8687 -5.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 5.6493 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 0.7905 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -0.0638 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 1.4120 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 4.6187 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 3.0698 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 4.8880 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 4.6485 3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 0.3477 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 0.2968 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.7120 5.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 4.6373 5.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 2.9669 5.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 4.6354 7.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 5.1719 6.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 1.9550 7.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 3.6625 6.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 2.9514 9.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 5.5086 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 5.1245 5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 4.5314 3.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 4.7931 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 4.1870 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 3.3404 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > ZINC03818806 $$$$ ZINC03849027 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 -11.4809 -3.7073 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2291 -2.8728 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2181 -1.7275 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0748 -0.9594 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9294 -1.3396 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9448 -2.4979 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0955 -3.2553 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 -0.5187 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 0.5836 -0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 1.3567 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 1.0005 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 1.7263 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 1.1497 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -0.3092 1.8392 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5119 -0.1802 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6144 -0.8979 1.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 1.5699 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 1.0683 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 1.5870 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 3.0959 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 3.7190 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 3.0470 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6749 2.4684 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4724 -4.4599 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5215 -4.1994 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3542 -3.0661 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1059 -1.4339 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0672 -0.0655 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0590 -2.8000 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1098 -4.1507 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 1.1198 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 2.6563 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.0216 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 1.4466 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 1.2369 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 1.2631 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 3.3670 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 3.5120 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 3.6378 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 4.7738 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 3.7231 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 2.8521 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 2.9278 -1.0402 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 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > ZINC03849027 $$$$ ZINC03849751 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -2.4498 0.9608 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 1.7432 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 1.1161 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 1.8377 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 3.1918 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 3.8236 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 3.1015 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 3.7773 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 3.0474 0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 3.5937 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 5.0115 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 5.8175 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 7.1501 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 7.4092 0.3346 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 5.7181 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 5.0995 0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1040 8.2310 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5268 8.3901 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9583 7.0171 -1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1454 6.6206 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7643 5.9943 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5668 5.0631 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9948 2.8212 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 1.2180 -0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 2.0199 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 0.6527 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 1.5854 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 0.0783 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 0.0634 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 3.7503 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 4.8765 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9652 7.9453 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 9.1678 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 9.0888 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 8.7613 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2529 7.0887 -2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1498 6.2959 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7465 7.5090 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7517 5.9067 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5230 6.7867 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6136 5.4267 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6722 4.4760 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5561 4.3850 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8083 3.3995 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6087 2.8297 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 2.4379 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 1.4038 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 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 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03849751 $$$$ ZINC03849849 -OEChem-08230709463D 44 48 0 0 0 0 0 0 0999 V2000 -0.9303 3.0702 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 1.6664 1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 1.2513 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 2.1694 3.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 1.7648 4.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 0.4253 4.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -0.5405 3.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -0.1215 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 -1.0792 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -2.3961 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -2.8080 3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 -1.9049 4.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 0.0074 6.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.4565 7.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 0.1272 8.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -0.7098 8.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.1809 9.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 -2.0000 9.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -2.1927 7.6818 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 -1.1665 7.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -0.8097 6.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -2.6152 10.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -1.8862 11.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -1.7776 12.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.7882 11.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.6218 9.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 3.5972 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 3.4188 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 3.2656 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 3.2186 3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 2.5023 5.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -0.7736 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -3.1314 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -3.8582 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -2.2381 4.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -3.6716 10.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 -2.5090 10.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -2.4497 12.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -0.8892 11.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -2.7569 11.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -1.4305 13.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -0.8150 11.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 0.2177 11.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 0.2692 10.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 26 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC03849849 $$$$ ZINC03857335 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 5.5472 2.5465 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 1.6949 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.2982 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 1.5207 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 0.1246 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.4757 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 0.3140 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -0.4248 -2.3473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -0.6829 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -1.9669 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -2.5957 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 0.0468 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.4001 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 2.0990 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 2.1399 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 1.4460 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 2.1432 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 3.5268 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 4.2207 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 3.5362 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 4.2816 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 5.1486 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9225 3.2885 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 5.1738 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 2.7311 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 3.4962 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 2.0282 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 3.3753 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.5520 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -3.5430 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -0.4841 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 0.3661 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 1.6079 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 5.3006 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 4.0789 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 4.5130 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0493 5.6945 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 5.8561 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 2.6708 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 3.8344 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 2.6529 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 5.8813 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 5.7197 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 4.5561 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03857335 $$$$ ZINC03857580 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -6.1190 -0.7756 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3121 -0.3450 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -1.2103 2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.8242 3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 0.4272 3.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 1.3072 3.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5033 0.9074 2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 2.5467 3.8008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 2.9642 4.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 3.0373 4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 3.4924 5.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 3.9523 7.1401 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 3.5263 6.3901 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 3.5829 5.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 2.5701 4.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 2.3525 3.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 2.5472 3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 2.3084 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.8880 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 1.6976 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 1.9267 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.2414 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 1.6320 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 3.3253 6.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 4.9753 5.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0383 -1.2559 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 0.0969 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -1.4793 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -2.1917 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 -1.5050 3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 0.7268 4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 1.5797 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 2.0571 4.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 2.4521 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 1.7750 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 0.1521 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 1.6373 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 1.6047 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 0.6187 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 2.3462 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 1.7460 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 3.3795 6.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 4.0780 7.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 2.3349 7.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 5.1589 4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 5.7257 5.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 5.0334 5.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 3 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03857580 $$$$ ZINC03857867 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 1.7548 7.2595 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 5.8584 6.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 5.1180 5.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 3.8358 5.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 3.2832 5.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 4.0357 5.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 5.3189 6.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 6.1338 6.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 2.0153 4.8775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 1.3437 4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 1.7792 3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 1.0854 2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 -0.4283 3.2116 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -0.2543 4.7534 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 1.5785 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 3.0468 1.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 3.7219 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 3.1487 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 3.8141 2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 5.0606 2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 5.6287 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 4.9678 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 1.0569 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 1.0768 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 7.2287 7.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 7.8559 6.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 7.7073 6.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 5.5458 5.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 3.2593 4.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 3.6144 5.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 5.9613 7.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 5.8376 6.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 7.1917 6.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 3.5435 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 3.3662 3.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 5.5905 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 6.5992 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 5.4202 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 -0.0330 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 1.4191 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 1.4132 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -0.0132 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 1.4493 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 1.4368 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 3 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03857867 $$$$ ZINC03858306 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 1.3286 2.0282 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 3.5221 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 4.2162 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 5.5865 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 6.2727 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 5.5699 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 4.1962 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 6.3302 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 7.6960 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 8.4517 -0.0599 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 6.6925 0.1598 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 5.5702 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 4.2440 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 3.5501 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 2.1522 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 1.4582 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 2.1408 2.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 3.5235 2.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 4.2321 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 4.2565 3.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 1.3741 3.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 8.4556 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 7.6509 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 9.7872 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 8.7160 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 1.5341 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 1.7174 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 1.7527 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 3.6820 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 6.1190 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 3.6587 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 1.6183 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 0.3790 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 5.3109 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 4.4743 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 5.1895 4.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 3.6359 4.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 1.2267 4.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 0.4051 3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 1.9361 3.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 8.0709 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 10.3287 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 10.3833 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 9.5983 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 7.7657 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 9.3134 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 9.2544 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03858306 $$$$ ZINC03858326 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 1.8498 -0.0908 5.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -0.3633 3.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 0.3025 3.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 0.0584 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 -0.8647 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 -1.5374 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -1.2785 2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -1.1117 0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.3805 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 1.0395 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 1.8041 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0296 0.8379 -0.2370 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -1.0165 0.0631 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 3.3098 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 3.8431 0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 3.1740 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 1.7901 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 1.1059 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 1.8136 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 3.1872 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 3.8714 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 1.0859 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 3.8936 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 3.6849 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 -0.7143 5.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -0.3206 4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 0.9598 5.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 1.0149 4.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.5782 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -2.2550 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.7946 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 4.6511 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 0.0333 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 3.7317 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 4.9436 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.9530 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 1.6676 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 0.1107 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 4.9794 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 3.4965 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 3.6208 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 3.2636 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 3.2881 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 4.7702 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 3 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03858326 $$$$ ZINC03859959 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -0.4385 5.7117 5.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 5.1176 5.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 5.8601 6.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 5.3236 6.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 4.0416 5.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 3.2870 5.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 3.8365 5.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 2.0199 4.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 1.3538 4.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 1.7888 3.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.1012 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -0.4050 3.1566 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.2354 4.7334 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 1.5944 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 3.0627 1.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 3.7231 1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 3.1490 2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 3.8169 3.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 5.0558 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 5.6179 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 4.9611 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 6.9612 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 1.0565 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 1.1105 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 5.4845 6.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 6.7925 5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 5.2878 4.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 6.8631 6.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 5.9090 6.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 3.6228 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 3.2586 4.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 3.5685 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 3.3767 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 5.5844 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 5.4102 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 6.8209 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 7.4820 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 7.5521 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -0.0333 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 1.4065 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 1.4130 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 0.0208 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 1.4948 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 1.4712 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 3 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03859959 $$$$ ZINC03861817 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 0.9124 2.1105 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8896 3.4913 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 4.1624 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 3.4523 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 2.0713 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3955 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -0.1057 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.1973 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -2.9230 0.3347 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4951 -3.8148 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -2.9992 -0.9679 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1738 -3.9453 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -2.2113 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -2.4779 -2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -3.2886 -3.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0941 -3.4591 -4.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 -2.8449 -3.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -3.4614 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 -2.4093 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1983 -2.1891 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -2.9883 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -2.0697 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 5.8982 0.0609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.5872 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 4.0479 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 3.9784 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 1.5176 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -0.4772 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -2.6144 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -1.1462 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -2.5207 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 -3.0273 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -1.5288 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -3.7292 -4.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -4.0419 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1196 -1.7695 -3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -3.0354 -3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1347 -4.2729 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 -3.8517 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7616 -1.8350 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 -1.4361 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 -3.4350 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 -3.7760 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 -1.4277 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -1.4551 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03861817 $$$$ ZINC03861823 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 2.2462 1.1941 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 1.8645 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.3779 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 0.2188 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.4554 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0307 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 -0.6509 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 0.0366 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 1.2494 -0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 -0.7016 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0595 -0.6213 0.9015 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6598 -1.5051 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3585 0.1355 -0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2512 1.2201 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4786 -0.4055 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7525 -0.5762 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6543 0.6121 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3719 1.0776 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2971 0.4243 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5949 1.3641 2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8734 0.5506 3.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5702 0.4275 3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7927 1.1034 2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 0.2026 2.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 2.2269 0.0072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 1.5741 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 2.7691 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 -0.1589 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -1.3602 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -1.6181 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0416 -1.6378 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1813 -1.3698 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 0.2952 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -1.4847 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -0.6488 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7101 1.0793 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0169 1.9300 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3049 0.2127 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7358 -0.5070 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8772 1.9827 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3340 2.0027 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4309 0.0681 4.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -0.1586 4.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4500 1.2859 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3980 2.0519 2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 0.8179 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3692 -0.4675 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03861823 $$$$ ZINC03861919 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 1.2568 1.9438 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 1.4139 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.1758 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -0.5363 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.0050 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.2382 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -0.7224 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -0.0704 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 1.1423 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 -0.8481 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.7843 -0.9286 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3496 -0.1801 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 -0.0504 0.3750 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7429 -0.4663 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8572 1.4762 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 2.0787 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5659 2.9030 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5469 2.5554 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3632 1.3249 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2800 0.3560 -2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6943 -1.0215 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8240 -2.0005 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4071 -1.7507 -2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4467 -2.0426 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -1.7461 -1.1962 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 2.9111 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 1.9684 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -0.2355 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 1.6556 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -1.6884 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 -1.7886 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 1.8039 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 1.8060 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9909 1.2772 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 2.7130 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 3.7808 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7694 3.1496 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9733 0.8407 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4025 1.6095 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9448 0.6942 -3.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2560 0.3240 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7099 -1.2023 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1219 -2.9873 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1721 -2.4025 -3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 -0.7099 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0165 -2.3409 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 -2.8478 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03861919 $$$$ ZINC03861922 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 2.2100 1.4132 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 2.0873 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 1.3822 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 -0.0007 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -0.6805 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 0.0320 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -2.0807 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -2.7342 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -2.1135 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -4.2362 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 -5.0341 0.9149 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3451 -4.4644 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 -4.9181 -0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6780 -4.2811 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 -6.1593 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -5.8719 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -6.5495 -2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1564 -7.7988 -1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 -8.5975 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0101 -9.1135 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -9.5602 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -8.7852 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 -7.4417 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -6.3843 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -0.6899 1.1838 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 1.9674 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 3.1672 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 1.9117 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -0.4930 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -2.5802 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 -4.6726 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 -6.9827 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -6.4367 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -6.2461 -3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 -4.7961 -2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 -5.9946 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1259 -8.2754 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -7.9630 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 -9.4409 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -9.9555 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 -8.3158 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 -10.5225 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -9.1055 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 -7.4838 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -7.1818 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 -6.6786 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -6.2992 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03861922 $$$$ ZINC03861926 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 2.3061 0.1748 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 1.4185 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 1.9547 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 1.2476 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.0032 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -0.5371 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -0.7224 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -2.0656 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -2.6597 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -2.8293 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 -3.7144 0.9775 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9362 -3.7923 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -4.3520 -0.3272 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3990 -4.8011 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 -5.0543 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1445 -6.1310 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -7.4543 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -8.2795 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -7.9037 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -7.8385 2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -6.8148 3.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -5.5971 3.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -5.2197 2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -3.7615 2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 1.7737 1.1944 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 -0.2406 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 1.9725 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 2.9263 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -1.5084 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -0.2538 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 -2.3255 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 -4.3255 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -5.5168 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 -5.8602 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1829 -6.2116 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -7.7223 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 -9.2292 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -6.9300 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5503 -8.6520 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -8.8151 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -7.5558 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -7.0851 4.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 -4.8635 4.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 -5.3401 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -5.8648 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -3.2471 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -3.2720 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03861926 $$$$ ZINC03862978 -OEChem-08230709463D 50 52 0 1 0 0 0 0 0999 V2000 2.6187 -0.9059 6.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 -1.4229 4.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -1.1608 3.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -1.6441 2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -2.3743 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -2.6341 3.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -2.1588 4.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -2.4869 6.5036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -0.4160 3.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 0.2682 2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.1828 1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 1.1393 2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 1.5676 1.2596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1722 2.5641 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 0.5244 2.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4003 0.8362 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 -0.9346 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -1.0268 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -1.6811 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -2.0222 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -1.7591 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -0.2506 -2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 0.0376 -3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 0.8931 -2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 1.5974 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 1.0945 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 -1.6465 6.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -0.7192 6.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 0.0220 6.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -1.4455 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -2.7468 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 -3.2093 3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.3920 4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 1.8510 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -1.5095 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -1.3426 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -1.6176 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -0.0248 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 -1.8695 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4016 -2.4921 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -2.1875 -3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -2.2172 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 0.2545 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 0.1108 -3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -0.4636 -3.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 1.0944 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 1.3932 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5752 2.6711 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 0.0051 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 1.4893 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03862978 $$$$ ZINC03862984 -OEChem-08230709463D 50 52 0 1 0 0 0 0 0999 V2000 1.0901 -1.8988 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -0.5406 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.0032 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.2484 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 1.9557 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 1.4190 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.1716 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -0.4988 1.2771 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.7214 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.0692 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.1435 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -0.8466 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -0.7826 -0.9251 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2107 -1.6814 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -0.0485 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8815 1.0389 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.6310 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3535 -0.7478 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1885 0.4901 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8570 1.0019 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7863 0.3572 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1866 1.3459 -2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4389 0.5886 -3.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1427 0.4262 -3.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 0.9973 -2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 0.0689 -2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -2.6649 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.9409 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -2.0730 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 1.6666 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 2.9290 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 1.9739 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.6888 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -1.7871 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -1.6184 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 0.0250 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1091 -0.8521 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9136 -1.6221 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2350 0.9569 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4578 1.8873 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 -0.5329 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7893 0.0770 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9859 1.9273 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 2.0168 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 0.1795 -4.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -0.1169 -4.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 1.9811 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0769 1.0877 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 -0.5821 -2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 0.6648 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC03862984 $$$$ ZINC03863413 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 3.4246 2.4087 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 1.6563 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 2.1036 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 3.3096 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 4.0556 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 3.6064 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 5.5602 1.5260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.0025 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.5551 -0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -0.8210 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -1.6154 1.4227 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6318 -1.5450 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -2.3440 0.1226 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8543 -2.9209 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -2.9231 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -4.4513 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -4.9765 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 -5.6280 2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -5.8452 2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -5.2373 3.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 -5.0443 3.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -3.8367 2.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 -2.6388 3.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 -1.7579 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 2.0610 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 0.7206 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 3.6623 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 4.1929 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 1.7854 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -0.3962 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -2.5939 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -2.5771 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -4.7632 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -4.8489 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -4.8149 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -6.0076 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -5.3661 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 -6.9141 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 -5.9072 4.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 -4.2739 3.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 -5.9020 2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 -3.6994 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 -2.0656 4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -2.9728 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 -2.2169 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 -0.7732 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03863413 $$$$ ZINC03863416 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 1.3119 1.8662 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 1.1590 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0036 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -0.4523 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 0.2593 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 1.4179 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -0.3004 -1.7291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -0.7214 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -2.0647 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -2.6591 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -2.8431 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -3.7137 1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2265 -3.6813 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -4.3467 -0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2536 -4.7681 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -5.2088 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -5.9309 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 -7.2837 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -8.1896 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 -7.9178 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 -7.8294 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -6.8869 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 -5.8065 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5963 -5.3358 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -3.8625 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 2.7705 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.5126 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -1.3560 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 1.9726 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -0.2523 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -2.3731 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 -5.8981 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 -4.4893 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -6.0236 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -5.3802 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -7.6033 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -9.1752 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -7.0166 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -8.7570 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -8.8237 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -7.5894 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0444 -7.1255 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7849 -5.1115 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -5.3490 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 -5.9841 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -3.6230 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -3.1466 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03863416 $$$$ ZINC03863420 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 -1.1134 2.9162 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 3.6264 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 3.1699 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 1.9999 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 1.2935 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 1.7544 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.1691 1.6669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 3.8878 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 5.2321 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 5.8264 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 5.9967 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 6.8694 0.9671 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1163 6.9447 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 7.5206 -0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5507 7.9699 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 8.2318 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 9.2998 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 10.6252 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 11.4399 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 11.0498 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 10.9744 2.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 9.9396 3.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 8.7233 3.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 8.3583 2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 6.9041 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 3.2713 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 4.5362 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 1.6422 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 1.2035 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 3.4179 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 5.4985 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 7.5066 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 8.7033 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 9.0180 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 9.3837 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 10.9033 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 12.3911 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 10.0767 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 11.7946 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 11.9462 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 10.6974 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 10.2011 4.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 7.9817 4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 8.4762 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 9.0121 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 6.3809 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 6.4174 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03863420 $$$$ ZINC03896884 -OEChem-08230709463D 47 51 0 0 0 0 0 0 0999 V2000 -1.8313 5.5281 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 5.0830 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 3.8376 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 3.3389 0.1631 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 4.7434 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 3.1161 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 3.6148 -1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.9026 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.1746 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -0.2104 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 -0.9261 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -0.2659 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 1.1126 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 1.8346 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 -1.0506 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -0.7957 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1329 -1.5923 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8103 -3.0847 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9464 -3.3396 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5430 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7063 -2.8988 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0288 -1.4064 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8928 -1.1515 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 -0.6098 -1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 6.4907 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 5.6768 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 4.9440 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 1.5343 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 -0.7268 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -2.0027 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 1.6251 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 2.9111 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 0.2675 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -1.1098 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7484 -1.4107 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -3.3988 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 -3.6523 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 -4.4028 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 -2.8571 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -2.7246 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -3.4663 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0907 -3.0804 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5702 -1.0923 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1226 -0.0883 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8198 -1.7190 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 -0.7914 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9574 0.4535 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > ZINC03896884 $$$$ ZINC03948336 -OEChem-08230709463D 52 55 0 1 0 0 0 0 0999 V2000 -1.0763 -8.3212 3.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -7.1040 4.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -6.3938 5.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -5.0099 5.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -4.1509 4.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 -4.8013 3.4613 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0271 -6.2113 3.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0385 -6.0996 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -6.8302 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 -6.1099 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -4.6057 0.8537 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4051 -4.0038 2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -2.7240 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -1.9421 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -2.6393 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -1.9427 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -0.5566 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 0.1375 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 -0.5523 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 0.3142 2.5058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 1.4967 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.1265 -2.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -3.9943 -0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -4.2997 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 -4.7665 3.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -7.6495 4.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -8.8662 3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 -8.9793 4.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -7.9750 3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -7.0040 6.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 -6.3025 5.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 -5.0842 6.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 -4.5263 6.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -3.1587 4.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 -4.0646 4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -7.8866 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -6.7588 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -6.3283 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -6.5033 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -2.2548 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -2.4755 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 1.9321 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 0.3707 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -4.7311 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -4.7303 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -3.2202 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -3.7325 4.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -5.2206 4.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -5.3216 3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -6.8299 5.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 -8.3774 5.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -8.1303 4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 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 12 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 23 1 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 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 23 1 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 22 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > ZINC03948336 $$$$ ZINC03982999 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 3.4252 2.4070 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 1.6552 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 2.1030 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 3.3090 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 4.0540 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 3.6045 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 5.6931 1.6033 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -0.0025 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.5556 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -0.8204 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -1.6148 1.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6332 -1.5448 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -2.3435 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8564 -2.9199 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -2.9233 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -4.4515 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -4.9770 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -5.6283 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -5.8448 2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -5.2367 3.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -5.0429 3.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 -3.8351 2.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -2.6376 3.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -1.7567 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 2.0589 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.7198 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 3.6620 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 4.1907 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 1.7858 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 -0.3952 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -2.5942 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -2.5776 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -4.7629 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -4.8492 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -4.8160 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -6.0082 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -5.3655 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -6.9136 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -5.9067 4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -4.2735 3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 -5.9003 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -3.6973 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -2.0643 4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 -2.9721 3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -2.2153 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -0.7718 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03982999 $$$$ ZINC03983002 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 1.3120 1.8661 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 1.1590 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0036 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -0.4523 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 0.2593 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 1.4176 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -0.3505 -1.8141 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -0.7215 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.0647 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -2.6591 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -2.8431 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -3.7138 1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2264 -3.6813 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -4.3468 -0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2535 -4.7681 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -5.2089 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -5.9309 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -7.2838 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -8.1897 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -7.9180 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 -7.8295 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0055 -6.8871 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 -5.8067 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 -5.3360 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -3.8626 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 2.7706 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.5126 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -1.3560 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 1.9725 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -0.2524 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -2.3732 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -5.8982 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 -4.4894 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -6.0237 -3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -5.3802 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -7.6033 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 -9.1753 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 -7.0168 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 -8.7572 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -8.8239 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -7.5895 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 -7.1257 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 -5.1117 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -5.3492 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -5.9842 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -3.6232 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -3.1467 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03983002 $$$$ ZINC03983004 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 -1.1137 2.9159 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 3.6264 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1699 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 1.9995 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 1.2930 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.7541 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -0.3008 1.7486 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 3.8880 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 5.2323 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 5.8264 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 5.9972 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 6.8696 0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1158 6.9450 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 7.5211 -0.3201 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5497 7.9702 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 8.2327 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 9.3006 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 10.6259 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 11.4403 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 11.0498 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 10.9739 2.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 9.9388 3.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 8.7225 3.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 8.3577 2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 6.9037 2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 3.2708 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 4.5365 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.6417 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 1.2030 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.4182 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 5.4993 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 7.5078 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 8.7044 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 9.0184 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3262 9.3847 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 10.9043 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 12.3914 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 10.0768 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 11.7946 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 11.9455 3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 10.6969 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 10.2001 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 7.9806 4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 8.4754 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 9.0119 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 6.3802 3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 6.4169 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC03983004 $$$$ ZINC04006284 -OEChem-08230709463D 40 42 0 1 0 0 0 0 0999 V2000 6.4172 -0.2024 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 -0.6694 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 0.0654 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -0.4354 -0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7049 -1.5253 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 0.0527 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -0.6828 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -0.2874 -0.0641 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 0.0755 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 -0.6075 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3648 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 1.7175 -0.0053 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -0.7864 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -2.1765 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -2.8988 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -2.2465 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -0.8674 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -0.1345 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 -3.0272 0.0347 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.9405 -2.4552 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 -4.2416 0.1207 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4984 -2.1776 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3712 -0.7155 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 -0.4324 -3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 0.8733 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -0.1181 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 1.1356 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 1.1238 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 -0.1411 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2692 -0.3588 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 -1.7577 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 2.0433 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -2.6871 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -3.9758 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 -0.3633 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 0.9422 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -2.5045 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -2.4042 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 -2.6986 -1.6584 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 8 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 14 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 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04006284 $$$$ ZINC04094531 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 6.2224 -2.1348 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -1.2484 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -2.1221 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 -0.4885 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 0.8951 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 1.5970 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 0.9080 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 -0.4882 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 -1.1775 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 1.6532 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 1.6228 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 1.6105 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 0.9849 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 3.0438 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 3.9408 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 5.2668 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 5.3957 0.0630 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 3.6647 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 2.9691 0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 6.3824 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 5.8075 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 4.5395 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 3.4224 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 -2.6844 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -1.5123 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 -2.8389 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9716 -0.5441 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -1.4906 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -2.6717 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -2.8262 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 1.4268 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 2.6770 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -1.0271 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -2.2575 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 6.8197 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 7.1454 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2517 6.5410 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 5.5625 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5156 4.7473 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7543 4.2242 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 2.5677 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 3.1230 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 20 2 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 15 19 2 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 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC04094531 $$$$ ZINC04095181 -OEChem-08230709463D 49 52 0 1 0 0 0 0 0999 V2000 -0.0207 1.5278 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.0021 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 -0.5083 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 -0.5319 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -0.4960 -1.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1913 -0.1365 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -2.0271 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -2.5317 -2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 -1.8463 -2.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -0.7069 -2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -0.2730 -3.0241 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -1.6155 -4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -2.3624 -3.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -3.5466 -4.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -4.2608 -4.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -3.8187 -5.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -3.8852 -3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -3.0385 -5.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 -1.9477 -5.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 -3.4390 -6.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -2.4367 -6.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 -1.3348 -7.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5997 -0.4132 -7.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6668 -0.5983 -6.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7023 -1.7029 -5.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 -2.6223 -5.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 0.0272 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 1.9052 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 1.8883 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.8796 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -0.1565 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -1.5982 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -0.1308 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -0.1713 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -1.6218 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -0.1801 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -2.3796 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -2.4100 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -2.2940 -3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -3.6107 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 -4.4258 -6.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 -3.4665 -7.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 -1.1922 -8.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 0.4500 -8.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4727 0.1203 -6.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5361 -1.8475 -5.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 -3.4853 -5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 1.0945 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 -0.1460 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > ZINC04095181 $$$$ ZINC04118225 -OEChem-08230709463D 49 50 0 0 0 0 0 0 0999 V2000 0.0547 4.0645 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 5.4419 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 6.0846 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 5.3489 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 3.9709 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 3.3170 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.8416 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 1.1938 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2138 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -0.6589 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 0.0767 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 1.0818 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 0.7349 -2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 0.6944 -3.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -0.6254 -4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -1.3355 -4.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -2.7640 -4.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -3.0177 -3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -3.5167 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -2.6575 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -2.1657 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 7.8193 0.0307 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 3.5646 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 6.0210 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 5.8557 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 3.3984 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 -0.6358 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 0.6022 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 1.0405 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 2.0861 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 1.4913 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 -0.2398 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 0.7734 -3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 1.5269 -4.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -0.4243 -4.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -1.2608 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.7954 -4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -1.3637 -5.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -3.4701 -4.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 -2.8948 -3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -2.0907 -3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -3.7699 -4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -4.5550 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -3.4460 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -1.8012 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -3.2520 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.5288 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 -2.5421 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 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 22 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > ZINC04118225 $$$$ ZINC04157771 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -6.6599 1.3623 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 1.9247 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 2.6002 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 3.1030 2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 2.9393 0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 3.3196 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 2.8815 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 2.2473 -1.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 2.2712 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 1.7800 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 3.0695 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 4.2201 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 4.3930 -1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 3.4263 -2.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 2.2820 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 2.0991 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 3.6501 -3.7699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 4.0187 1.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 3.2216 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 2.2024 2.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 1.3723 3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 2.2961 3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 3.3152 2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 4.1454 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 3.8322 3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3558 2.1134 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7002 0.4799 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 1.0869 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 2.7183 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 4.9747 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 5.2837 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 1.5313 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 1.2065 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 4.3034 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 2.6981 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 2.7260 3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 1.5443 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 0.8488 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 0.6462 3.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 1.7047 3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 2.8196 4.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 2.7917 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 3.9734 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 4.8714 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 4.6689 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 4.9067 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 3.5285 4.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 3.5888 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > ZINC04157771 $$$$ ZINC04176271 -OEChem-08230709463D 44 48 0 0 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -0.7283 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.0826 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 1.3093 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 2.0520 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3636 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 3.5236 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 4.0352 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 3.2451 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 1.8876 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 0.7658 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 -0.5328 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 5.7906 0.0088 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 5.7248 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 4.4302 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 6.7696 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 8.0445 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 8.2776 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 9.1804 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 9.0972 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 10.2505 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 11.5828 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 11.6660 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 10.5128 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -0.5400 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -1.8079 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 1.9014 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 3.7131 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 0.8204 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 0.8121 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -1.1222 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 -1.1142 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 6.5831 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 9.1121 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 9.1655 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 8.1481 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 10.1822 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 10.1912 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 12.4044 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 11.6511 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 11.5977 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 12.6152 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 10.5720 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 10.5810 -0.8361 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 12 1 0 0 0 0 3 4 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 27 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 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 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC04176271 $$$$ ZINC04189146 -OEChem-08230709463D 45 48 0 1 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1927 -0.1376 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 -2.0287 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -2.5327 -2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -1.8481 -2.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 -0.7080 -2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -0.2739 -3.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -1.6147 -4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.3638 -3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -3.5451 -4.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -4.2548 -4.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 -3.8302 -5.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 -3.0550 -5.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 -1.9562 -5.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 -3.4524 -6.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -2.6741 -6.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 -3.0542 -7.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3637 -4.1976 -8.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -4.9705 -8.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -4.6052 -7.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 0.0254 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -1.6235 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -2.3815 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -2.4114 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -2.2942 -3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -3.6117 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7110 -1.7789 -6.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4289 -2.4558 -7.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 -4.4883 -9.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0963 -5.8617 -8.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -5.2094 -7.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 1.0929 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.1486 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC04189146 $$$$ ZINC04189155 -OEChem-08230709463D 45 48 0 1 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1927 -0.1376 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 -2.0287 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -2.5327 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -1.8480 -2.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -0.7081 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -0.2735 -3.0221 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 -1.6138 -4.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -2.3631 -3.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -3.5436 -4.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -4.2531 -4.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -3.8288 -5.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -3.0537 -5.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 -1.9549 -5.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -3.4505 -6.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -4.6033 -7.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 -4.9679 -8.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3614 -4.1955 -8.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -3.0532 -7.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -2.6713 -6.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -1.5519 -6.1410 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 0.0253 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1726 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -1.6235 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -0.1821 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -2.3815 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -2.4115 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -2.2942 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -3.6117 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -5.2072 -7.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 -5.8589 -8.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1148 -4.4868 -9.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4295 -2.4556 -7.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 1.0929 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.1485 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 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 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 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 26 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 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 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 25 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC04189155 $$$$ ZINC04245578 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 0.7123 9.4319 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 7.9862 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 7.4434 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 6.1314 0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 5.3284 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 6.5039 -0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 3.8507 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 3.1115 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 1.7327 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 1.0787 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 1.8056 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 3.1915 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 1.1402 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 8.3229 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 8.0421 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 8.8667 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 9.9641 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 10.2443 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 9.4296 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 10.8575 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8467 10.0403 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 11.4512 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 9.4948 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 9.8797 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 9.9668 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 3.6188 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 1.1625 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -0.0005 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 3.7582 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 0.1708 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 1.6475 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 7.1832 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 8.6524 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 11.1020 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 9.6491 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4763 11.6629 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7247 9.6173 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9755 9.2348 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7243 10.6864 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 12.0334 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 12.0974 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9051 10.6458 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 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 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 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > ZINC04245578 $$$$ ZINC04464322 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 5.5472 2.5465 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 1.6949 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.2982 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 1.5207 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 0.1246 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.4757 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 0.3140 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -0.4248 -2.3473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -0.6829 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -1.9669 0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -2.5957 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 0.0468 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.4001 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 2.0990 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 2.1399 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3456 1.4460 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 2.1432 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 3.5268 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 4.2207 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 3.5362 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 4.2816 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 5.1486 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9225 3.2885 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 5.1738 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 2.7311 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 3.4962 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 2.0282 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 3.3753 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.5520 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -3.5430 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -0.4841 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 0.3661 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 1.6079 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 5.3006 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 4.0789 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 4.5130 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0493 5.6945 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 5.8561 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 2.6708 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 3.8344 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 2.6529 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 5.8813 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 5.7197 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 4.5561 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC04464322 $$$$ ZINC04465153 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 -1.1137 2.9159 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 3.6264 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1699 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 1.9995 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 1.2930 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.7541 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -0.3008 1.7485 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 3.8880 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 5.2323 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 5.8264 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 5.9972 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 6.8699 0.9680 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1153 6.9452 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 7.5211 -0.3201 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5495 7.9702 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 8.2294 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 8.6158 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 9.4988 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 9.9672 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 10.8431 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 10.0454 4.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 8.9857 4.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 7.8386 3.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 6.7798 3.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 6.8981 2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 3.2708 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 4.5365 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.6417 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 1.2030 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.4182 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 5.4992 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 7.5609 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 9.1275 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 7.7148 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 9.1530 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 9.7458 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 9.7234 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 11.7073 2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 11.1802 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8682 9.5727 4.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 10.7164 4.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 9.1715 4.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 7.6511 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 5.7938 3.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 6.9157 4.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 6.0648 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 7.8373 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC04465153 $$$$ ZINC04466727 -OEChem-08230709463D 50 52 0 1 0 0 0 0 0999 V2000 1.0901 -1.8988 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -0.5406 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.0032 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.2484 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 1.9557 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 1.4190 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.1716 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -0.4988 1.2771 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.7214 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.0692 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.1435 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -0.8466 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.7824 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2099 -1.6817 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -0.0485 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8814 1.0389 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -0.6314 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3392 0.1903 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 -0.7255 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2373 -0.4491 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9639 0.7815 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9760 0.4123 -2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5795 0.5130 -3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 -0.2612 -2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -0.1614 -3.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 0.0668 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -2.6649 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.9408 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -2.0730 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 1.6666 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 2.9290 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 1.9739 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.6888 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -1.7871 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -1.6650 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -0.5977 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 0.7049 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1954 0.9237 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6711 -1.6094 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0564 -1.1031 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7336 1.5283 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9880 1.1878 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3409 -0.6081 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6317 1.0962 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3609 1.2251 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8462 -0.9702 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -1.0864 -3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 0.6729 -3.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -0.2177 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 1.1201 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > ZINC04466727 $$$$ ZINC04466749 -OEChem-08230709463D 47 49 0 1 0 0 0 0 0999 V2000 -1.1134 2.9162 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 3.6264 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 3.1699 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 1.9999 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 1.2935 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 1.7544 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.1691 1.6669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 3.8878 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 5.2321 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 5.8264 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 5.9967 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 6.8697 0.9669 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1159 6.9450 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 7.5207 -0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5505 7.9699 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 8.2284 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 8.6149 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 9.4984 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 9.9669 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 10.8433 2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 10.0460 4.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 8.9864 4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 7.8391 3.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 6.7805 3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 6.8985 2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 3.2713 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 4.5362 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 1.6422 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 1.2035 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 3.4179 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 5.4984 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 7.5596 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 9.1265 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 7.7140 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 9.1518 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 9.7456 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2948 9.7229 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4805 11.7074 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 11.1805 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 9.5731 4.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 10.7173 4.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 9.1726 4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 7.6513 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 5.7944 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 6.9168 4.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 6.0653 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 7.8378 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > ZINC04466749 $$$$