54724365 -OEChem-05092413283D 49 51 0 0 0 0 0 0 0999 V2000 1.8600 -2.5776 -0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 2.6790 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 -1.4319 1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -1.1437 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 1.0106 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 0.6443 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 -0.6897 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -0.4063 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 1.5489 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 0.7934 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -1.2196 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 1.0833 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 1.6267 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.9117 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 -0.6932 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 1.0186 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 1.4195 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 1.2902 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 1.6912 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 1.1603 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 -1.4738 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -1.0340 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 0.3559 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 -0.9577 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 -0.9875 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -2.0641 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -3.5546 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9888 1.1103 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 1.4000 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 2.9599 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2029 -1.0045 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 -1.3034 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 0.7556 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 1.4709 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 1.2379 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 1.9516 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 2.1898 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -2.5020 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 0.7565 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -1.5851 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7351 -0.7246 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6393 -0.4214 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3606 -2.0528 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -3.0480 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -1.8636 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -1.6636 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 -4.0738 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -3.9635 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -3.7732 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 44 1 0 0 0 0 2 9 2 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 21 2 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 30 1 0 0 0 0 15 25 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 23 24 2 0 0 0 0 23 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 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 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 > 54724365 > 0.8 > 2 3 6 5 7 4 1 > 34 1 -0.53 10 0.14 11 0.05 12 -0.14 13 0.03 14 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.71 23 -0.15 24 -0.15 26 0.28 3 -0.43 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.45 5 0.01 6 0.09 7 0.03 8 0.01 9 0.47 > 6 > 7 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 4 acceptor 6 12 13 16 17 18 19 rings 6 5 6 7 8 9 11 rings 6 6 7 20 21 23 24 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0343070D00000002 > 81.9558 > 35.542 > 10 15 18114178679599197304 10366900 7 17967818214788850921 11578080 2 16700029785614451266 12011746 2 18187363238268017397 12166972 35 18410294709414995180 12236239 1 17489587835885652553 13140716 1 18340491166207056080 13402501 40 18409732863056457539 13533116 47 17988921218881235584 13583140 156 16877952628673006696 13862211 1 18341331085716026408 14028597 1 13614251351844616271 14787075 74 18410854339521531677 15196674 1 18342458093097015284 17349148 13 18270963445160432368 200 152 17847059960816932761 20028762 73 18060135440445897543 21033648 29 18188478099772124460 21267235 1 18202568371145670357 22393880 68 18262788563618557989 23227448 37 18187653539244435124 23559900 14 18339077197889391857 23569943 247 17413326676030761598 283562 15 18266179435513743929 335352 9 18413393151284512220 3380486 145 18121235417828588961 3383291 50 18343579625323363346 34797466 226 15554446323613259456 350125 39 18342175604497207044 404807 14 15619224901018575590 4258327 124 17459208415630490884 4325135 7 18343581846179242389 484989 97 18339647853177730563 59755656 215 18407759239758874927 59755656 520 18040710377123750095 9709674 26 18339360880747869456 > 532.17 13.38 2.84 1.14 3.47 1.5 0.12 1.01 -3.89 0.48 0.73 0.78 0.12 1.01 > 1156.278 > 288.8 > 2 5 10 $$$$