11954041 -OEChem-04262420433D 50 53 0 1 0 0 0 0 0999 V2000 -4.6642 -0.8594 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 -2.1947 0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 0.0569 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -0.3638 0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5261 0.9935 0.2413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0160 0.8968 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6167 -0.0645 -0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7282 0.0968 0.0665 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6332 -1.3200 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 1.9080 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -1.4454 -0.5802 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8286 1.4153 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 2.2966 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -1.0182 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.0951 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 2.4053 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 1.1350 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 0.3582 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -1.2579 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 1.1814 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -3.5001 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 -1.2057 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 0.0109 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 0.5702 -2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 1.3808 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 0.4694 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 0.3800 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -0.9230 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -2.2834 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 2.9609 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 1.8222 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -1.9993 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 1.2550 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 2.1824 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 2.5850 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 3.0579 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -1.1254 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 -0.4307 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -2.0057 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 3.2392 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 2.6581 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 -1.7005 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -2.2261 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 2.1340 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -4.1098 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -3.9666 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -3.5232 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -2.1261 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 0.7582 -3.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -0.8449 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 24 3 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 45 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 24 49 1 0 0 0 0 M END > 11954041 > 0.6 > 1 > 22 1 -0.68 11 0.28 15 -0.14 16 0.14 17 -0.14 18 -0.2 19 -0.15 2 -0.56 20 -0.15 21 0.28 22 -0.15 23 0.08 24 -0.18 3 -0.53 42 0.4 43 0.15 44 0.15 48 0.15 49 0.18 50 0.45 7 0.14 8 0.48 > 2.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 donor 5 4 5 8 10 12 rings 6 15 17 19 20 22 23 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > 24 > 6 > 0 > 0 > 0 > 0 > 1 > 9 > 00B6677900000001 > 97.8545 > 45.766 > 10062212 137 17989488494246077049 107951 10 17167860863800277867 10906281 52 18270699627100217628 10967382 1 18412269419623925706 1100329 8 18340491182822071930 11315181 36 18410293627583941616 12011746 2 18412263930803460212 12035759 4 18129924729416334935 12236239 1 17560802121890134597 12403259 415 18114178657628215781 12403260 363 18341334478334170793 12507557 5 18409731776551232833 12553582 1 18270697445072487636 12788726 201 18340765936781872944 12969540 114 18334562538736727222 13140716 1 18126008414868582200 13224815 77 18131078112222779240 13464514 151 18044365033789362357 13583140 156 17530685432794492553 14787075 74 17988920076730755424 14790565 3 18339935809260221032 15099037 51 18408602573909348852 15163728 17 16734934650480996693 15196674 1 18342463599540254008 15209289 33 18412831286971262457 15788980 27 16805324392384420588 16945 1 18059586814197195725 17349148 13 18060419122876990044 1813 80 17749116565396589580 18186145 218 18334861601678133877 192875 21 18131345323755758477 19591789 44 18339084765922187562 200 152 17989203741745095933 20028762 73 18129947896317780231 20600515 1 18339940263225547324 21033648 29 18188194485732635525 21267235 1 18342188764867780622 22393880 68 18266155345421268127 23402539 116 18131349691626605396 23557571 272 12607137196277058907 23559900 14 18270960271554523800 335352 9 18411704292327833564 34934 24 18057045701450642049 350125 39 18263933296666914387 392239 28 18195832823898266027 474 4 18411142402777672915 484989 97 18192709171340665791 5104073 3 18343027657347227816 6138700 20 18267591213091884934 633830 44 18270973340437969831 9709674 26 18130236990565694294 > 476.3 9.81 2.59 1.31 6.87 1.02 0.45 -1.22 1.67 0.24 -0.66 -2.04 -0.04 0.16 > 1033.704 > 259.1 > 2 5 10 $$$$