72678288 -OEChem-04262400583D 65 68 0 1 0 0 0 0 0999 V2000 0.4012 5.1648 -1.9100 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -0.7250 -1.0424 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.4581 -1.4923 -2.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 2.9595 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -3.2376 1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -0.8068 -0.3601 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0469 -2.0660 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -0.3055 0.6301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 0.3746 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5585 -0.2025 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -2.0103 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.5823 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 1.3052 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -1.6933 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 0.3999 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -2.3460 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -1.6548 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 2.1878 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -1.6265 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -2.1768 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 -0.2879 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -0.8471 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 -0.3429 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5378 -1.2281 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0411 -3.1790 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -1.4430 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 -2.3838 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 1.8272 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 2.6578 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 2.3770 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 4.0381 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 3.7574 1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 4.5880 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 0.8694 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 -2.3389 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 -2.8402 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 1.9886 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 0.7720 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -3.4216 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 1.6619 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 2.8857 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -2.3967 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -1.5626 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 -2.9695 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -2.4783 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 0.4955 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -0.0116 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2388 -0.9589 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -0.1008 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 0.6516 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -1.0092 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1072 -1.3681 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0487 -1.7899 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5935 -0.1644 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 -3.7884 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 -3.5672 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6836 -3.3880 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 -1.9601 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 -0.3925 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -1.8391 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 2.2335 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 1.7458 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 3.5447 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 4.1856 2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 5.6615 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 4 18 1 0 0 0 0 4 63 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 27 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 72678288 > 1 > 4 39 2 32 20 10 12 1 37 16 38 18 28 42 8 13 40 26 22 11 15 17 41 34 36 21 9 33 14 29 5 31 7 35 23 30 19 6 24 3 25 27 > 31 1 -0.11 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.4 18 0.28 19 0.3 2 0.37 20 0.3 27 0.54 29 -0.15 3 -0.5 30 -0.15 31 0.11 32 -0.15 33 -0.15 39 0.15 4 -0.68 5 -0.57 6 -0.6 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.66 8 -0.62 9 0.41 > 8.8 > 10 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 4 14 24 25 26 hydrophobe 5 6 9 10 11 12 rings 6 28 29 30 31 32 33 rings 6 7 19 20 21 22 23 rings 6 8 10 12 15 16 17 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0454FB9000000004 > 109.3712 > 50.827 > 102385 1 17690844884028786458 10675989 125 16968575189020740621 11049842 53 17616251824735499640 11421498 54 18261111808180763882 12166972 35 17967255295675686934 12788726 201 17979914908937393456 13140716 1 18195800782645347155 13590594 115 18412833477605199833 14004853 49 17189276901867609680 14068700 675 18059277813117943909 14114211 68 17758976092079057389 14394314 77 18338243678356244144 14790565 3 17477491906320494792 14840074 17 17979101304666788504 14955137 171 18201449089847052474 15439362 3 18050288364462637284 15927050 60 17693941104297736366 16992787 43 18338527459951620476 1813 80 18130518469420751174 20028762 73 16469805451352259687 20101258 96 18409452458128003513 20554085 129 11963668988388452110 20642791 239 17973750226824680140 21049683 271 18334863865279113580 21641784 216 18263660493408315236 23559900 14 18187926252799123979 24771293 8 17987503966200058146 24771750 20 17903650922687462062 249057 3 18342177727250580201 283562 15 18265338305250438690 3178227 256 18338534018361680123 350125 39 18411985750156271297 4409770 3 17686326578216616469 469060 322 18266756713688262762 5081480 168 18339919411301327989 59444896 2 17766047961595219240 6086070 43 18341887490371449485 6669772 16 17978515565732679284 70251023 43 18342457101555714347 9962374 69 18200873011028394807 > 656.37 12.11 6.05 1.62 1.54 8.9 0.24 -12.93 2.26 -2.24 0.18 -0.36 0.84 -0.06 > 1373.681 > 378.6 > 2 5 10 $$$$