11198119 -OEChem-04192416283D 48 50 0 0 0 0 0 0 0999 V2000 -0.7636 -1.9551 -0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -2.0764 0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 2.5689 1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -2.0547 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -0.7272 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 0.4685 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 0.3784 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -0.8061 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -3.1291 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -2.5758 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 0.2089 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 0.0372 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -0.9781 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 -0.6675 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 1.6902 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 0.2951 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.5230 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 1.3691 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 1.7332 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 0.1897 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 0.5554 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 0.4846 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 3.0450 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1514 0.4227 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -2.7721 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -4.0279 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 -3.4339 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 -3.5059 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -1.8612 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -2.7640 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 0.7291 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.9634 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8665 -1.5732 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -0.4191 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 1.2957 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 2.6321 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 2.2484 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2142 0.8972 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1521 -0.8160 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9683 0.5714 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 1.4806 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3515 -0.2382 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 3.7095 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 2.9258 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 3.5266 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4808 1.1587 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 -0.5703 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6662 0.6349 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 21 2 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 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 22 24 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 > 11198119 > 0.8 > 1 11 8 14 2 15 7 12 3 10 5 9 6 13 4 > 22 1 -0.36 11 -0.12 12 0.14 13 0.54 14 -0.15 15 -0.15 17 0.54 18 -0.14 19 -0.14 2 -0.57 21 -0.15 23 0.14 3 -0.57 33 0.15 36 0.15 37 0.15 4 0.42 40 0.15 5 -0.14 6 0.03 7 -0.01 8 0.09 > 4.4 > 9 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 3 4 9 10 hydrophobe 4 12 16 20 22 hydrophobe 6 1 4 5 6 7 8 rings 6 5 6 14 15 19 21 rings 6 7 8 11 13 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00AADEA700000001 > 60.5067 > 45.723 > 10076449 9 18341341088457625107 10165383 225 18410857612841103357 10411042 1 17903359543965572483 10759866 29 18115298969444840522 10906281 52 18129388094184022067 10967382 1 18341598292821974891 11315181 36 17775570853641525168 12011746 2 18342448258048837693 12236239 1 17894628150239975282 12390115 104 18271247115103113385 12670543 26 18343584006521463820 12788726 201 17915737587444589080 13540713 4 17986378104494513400 13690498 29 18268147750073720759 14251752 14 18408322182013463534 14251757 5 18411138038975284256 14790565 3 18054227627163012505 14931854 50 18270104739622524429 15183329 4 18336553729722168310 15196674 1 18267855108756429355 16945 1 18197472191324020523 18608769 82 18336267929376059779 20871999 31 18409161129905465489 21267235 1 18269837665671247587 21279426 13 18198339567921040038 21637258 2 14261346917528828156 21792961 116 18411145731873537346 22393880 68 18341886437682351682 23559900 14 18202277044284531928 2748010 2 18054773233716037649 2838139 119 16732702770836426220 3004659 81 18410574011971313848 335352 9 18342453764460681341 350125 39 18410849955009028757 3759504 43 18040714753684459851 394222 165 17755570552432628483 4058900 60 18046628898139931729 5265222 85 18338239383504174382 59755656 215 18272933796073237422 59755656 520 16443066110611850642 7237137 82 18409168848415461748 9709674 26 18126830823812263497 > 476.3 14.07 2.95 1.19 30.84 0.62 -0.05 -5.19 7.94 -4.94 0.07 0.64 -0.06 0.32 > 1019.935 > 263.6 > 2 5 10 $$$$