5284557 -OEChem-04192418323D 51 54 0 1 0 0 0 0 0999 V2000 4.7515 0.4422 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 1.3813 -1.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.6274 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3277 0.0318 0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1225 -1.0955 -0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6791 0.1474 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1369 -0.2473 0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5589 1.2734 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.2787 -0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1244 0.9277 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 -1.6575 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -1.8184 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 -1.0210 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -0.9225 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 -0.9039 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -2.1690 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 0.9679 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -1.2131 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 1.8186 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 1.4510 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 -0.4060 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 0.9573 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 2.4042 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 0.1169 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.8217 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 0.8377 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 2.0226 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 1.7568 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 0.3647 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3779 1.8738 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -1.8704 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -2.6066 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 -2.7405 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 -1.1853 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -1.7245 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -0.8263 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -1.2516 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 -1.7982 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 -0.3788 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 -2.9439 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -2.6007 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 1.5954 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 0.5996 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -1.5990 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -2.0824 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 -0.7041 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 2.2880 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.6098 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 -0.9098 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 0.4121 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 3.2497 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 3 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 23 51 1 0 0 0 0 M END > 5284557 > 0.6 > 1 > 14 1 -0.68 14 -0.28 16 0.14 19 0.06 2 -0.57 20 -0.2 21 -0.14 22 0.49 23 -0.18 49 0.15 50 0.4 51 0.18 7 0.14 9 0.48 > 1.8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 23 hydrophobe 5 3 4 9 11 13 rings 6 3 4 5 6 8 10 rings 6 5 6 7 12 14 16 rings 6 7 14 17 19 21 22 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 0050A2CD00000001 > 76.5147 > 40.71 > 10498660 4 18130791204328736364 11089746 13 17530956982117729604 11370993 144 16588020204067904360 11405975 8 17095521824971508360 12236239 1 18335411392500723730 12553582 1 17631751442340240720 12633257 1 16805590495720827232 13224815 77 18272658960482872474 13544653 18 10015570693423179905 13583140 156 17676776409143178297 15209294 21 15574717988928374597 15238133 3 17313663750774676876 15375358 24 17632569470543744138 15788980 27 18333169470847984154 16752209 62 17988925522411507865 16945 1 17917715746285794570 17349148 13 17418090971044318106 18186145 218 17458637743436484488 19862831 5 17918273138614799151 200 152 15841545280444955187 20715895 44 18266171738921540221 21503847 285 17967256399328989252 21864079 5 17967536812958323028 22182313 1 17487608856472941619 22907989 373 17845101834119524293 23227448 37 17749678488378170613 23493267 7 18334586732340376546 23503953 91 14129064716139714053 23557571 272 17605008063819785737 23559900 14 18060138709253385574 2748010 2 17270308035505886706 2838139 119 17387669645585027733 3286 77 15410605922759398002 3472631 163 17895187775984025845 4028521 119 18131909356235844527 4280585 95 16194826947441251582 474 4 18187082853664315349 5104073 3 15285642135690774584 633830 44 17821732779775976518 9709674 26 17703213135488587951 > 461.59 9.08 2.12 1.8 1.01 0.06 -0.43 3.55 3.11 0 0.77 -0.05 0.17 -0.33 > 992.833 > 252 > 2 5 10 $$$$