107985 -OEChem-09272320573D 50 56 0 1 0 0 0 0 0999 V2000 1.2438 -1.3232 -1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.9903 -1.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -0.5592 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 1.1022 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 0.8527 1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 -1.1349 0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -0.4107 -0.6882 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2830 0.9748 -0.5312 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3415 -1.6499 -0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9646 -0.4144 -0.7784 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3803 -0.1166 0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6857 -1.4504 0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4371 2.1792 -0.1266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7891 1.0305 -0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4893 0.6112 0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0498 2.0600 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -1.8077 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -0.0776 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 -0.0293 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 0.4822 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -1.8101 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -0.5914 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 0.4512 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 -1.4616 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8255 1.4673 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 -0.3649 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -2.5287 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.3730 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 2.9902 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 1.9593 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 0.3317 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 2.4594 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 2.7032 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -2.1228 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -2.5730 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 0.5964 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 0.1248 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 0.8852 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 -0.8197 -2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 0.2868 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -2.7074 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 -1.8649 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -0.2260 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 0.5647 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 1.4301 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -2.1630 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5913 -1.3621 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -1.8974 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 1.6385 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 2.4180 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 26 2 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 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 25 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 26 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 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 107985 > 0.6 > 1 > 26 1 -0.3 10 0.09 11 -0.04 12 0.05 13 -0.05 14 0.47 15 0.14 16 0.09 18 0.09 2 -0.3 20 -0.28 21 0.14 22 -0.12 25 0.42 26 0.71 27 0.1 28 0.1 29 0.1 3 -0.3 4 -0.68 40 0.4 5 -0.43 6 -0.57 7 0.05 8 0.05 9 0.05 > 2.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 3 18 23 24 hydrophobe 5 5 20 22 25 26 rings 6 10 15 17 20 21 22 rings 7 2 7 8 10 13 15 16 rings 8 1 3 7 8 9 11 12 14 rings > 26 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A5D100000001 > 61.6745 > 55.919 > 10366900 7 16226052158836536256 11578080 2 18117533297295513013 11796584 16 16370727024121852803 11961588 58 10807636892783482894 12236239 1 18408606967492107161 12251169 10 18411981373136346607 12403259 415 16415213251728682065 12422481 6 18341611456511647672 12507560 40 17632019650115585407 12553582 1 18409448098224787596 12596602 18 18272087205798963857 12633257 1 18187082888077041723 12670546 177 11169913870585603594 12714826 92 17313376786455144087 12788726 201 18338533974910827401 12892183 10 18202282459583631585 13140716 1 18198902698289584817 13224815 77 18272649047566393548 13544653 18 17095517349515332994 13583140 156 18201142287796265993 13965767 371 17767429893144842993 14178342 30 18272651285445380223 14341114 176 18412545384226421034 14341114 328 18334859441488971074 14739800 52 17914895580882160216 14787075 74 17822013120712399130 14790565 3 18267313221170459012 14955137 171 18343026596907263544 15142383 8 17168138989018871813 15209294 21 17918270952365545818 15238133 3 18343029873466345521 15375462 189 18040428897677446842 15788980 27 16950281806393292725 1601671 61 18272940422627513204 16945 1 18341609295926995652 17349148 13 18272932756638163783 17980427 23 17774715459127795725 1813 80 17676492713837187262 19784866 170 18201720626263905574 19862831 5 7997966886054721821 200 152 14562531760415296339 20028762 73 18337389443515411211 20261772 1 18413105052750721634 20715895 44 18051700941411611265 20739085 24 18187651331652506412 20871999 31 11746933161937337486 21033648 29 16128373740416119907 21267235 1 18335991908163731082 21637258 2 16081360869232341922 21756936 100 16701153435717949656 221357 26 11530484436938865123 22149856 69 17559424464756455579 22182313 1 18196655090210941805 23227448 37 15912467138684266545 23379529 103 12757738411919491105 23559900 14 17986414233690725279 23622692 88 18410292519155253847 25147074 1 18195244644467813869 2838139 119 14333402333485561730 345986 75 17968924297727178809 350125 39 18129385908678924326 3759504 43 12895058648268780276 392239 28 17346320418645481915 4340502 62 15195569004638940822 465052 167 18187937217502360619 5104073 3 18268442398458439905 7064713 232 18273217465092486041 7471813 234 17484218005910908415 > 499.85 10.96 2.03 1.53 0.84 0.23 0.26 -1.81 -6.2 0.33 0.24 -0.71 0.26 -0.72 > 1115.3 > 264.9 > 2 5 10 $$$$