2983964 -OEChem-05032421103D 39 41 0 0 0 0 0 0 0999 V2000 0.5592 -2.0234 -0.5957 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 0.6616 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.5894 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 0.6332 0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -1.1448 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 -1.1491 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 0.2493 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 -0.7509 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 0.6733 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 0.6396 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 0.6226 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 0.6526 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -0.5211 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -0.5377 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 0.7208 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 1.8742 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 1.9095 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -1.7097 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 0.7377 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -1.6742 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5952 -0.4528 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 -1.8321 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8907 -1.5377 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2823 -0.4866 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7597 -2.1578 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 0.2522 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 0.9893 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -0.7722 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 -1.5020 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 0.0449 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 1.7037 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.3823 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 0.9699 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 2.8007 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 2.8755 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -2.6897 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 1.6809 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -2.6005 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6650 -0.4260 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 2983964 > 0.8 > 1 32 29 14 9 25 24 2 30 28 4 31 8 15 26 5 21 6 33 7 27 3 16 20 22 12 23 13 18 17 19 11 10 > 21 1 -0.18 10 0.3 11 0.78 12 0.08 14 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 9 0.3 > 4.4 > 4 1 3 acceptor 6 12 13 14 15 16 17 rings 6 13 15 18 19 20 21 rings 7 4 5 6 7 8 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002D881C00000001 > 57.5113 > 20.324 > 10 15 18188480389912437304 11089746 13 13479133510257500806 11595378 159 16200160845877196555 11796584 16 16588302748749928642 12236239 1 17775281668486381108 12596602 18 17346599677377103418 12616971 3 17989212568282684401 13167823 11 18343864415892643279 13544653 18 18335704922770347077 13583140 156 17894909646222407379 13862211 1 18338230471621491558 13911852 28 18192990414346937898 14341114 328 17418383497267033859 14573314 32 16732699432807890986 14787075 74 17632293497135400602 14848160 23 18040714766294989930 14849402 71 17274249691088732232 15183329 4 12540692613425497570 15788980 27 18259983773326456415 15961568 22 16081937086667354428 17349148 13 18273220797913137586 17844677 252 18407762534104455277 17857418 61 18343580759204505983 17862501 102 18130788949275545368 17870717 6 16805324392721881315 18222031 100 18340484474695020158 19377110 9 17561365109997173489 19489759 90 16588021303721891807 19784866 170 12679465274528129577 200 152 18342736317168383813 20028762 73 18130785672253448838 20645477 70 18261110777287846292 21033648 29 18188192269592768749 21065201 7 16950277429816687841 21150785 3 13623819357579013699 21267235 1 18340772559911482878 21682296 61 18269276760001180606 21709351 56 18410011013939880837 22393880 68 17749097894830966059 23402539 116 18261393330254200305 23557571 272 17603301549234040669 23559900 14 17095525135943186388 26918003 58 18411422799997264721 2916195 48 12319449987316815375 314194 84 18341610408476629198 34797466 226 16081665434148551102 439807 62 18198334264676413599 465052 167 18408326579701512302 474229 33 18272650159937030286 5104073 3 18341328890523846576 5283173 99 17604139338065264509 542803 24 13398628359640317592 59755656 215 16950278508180442795 7495541 125 17968097542687842044 9849439 229 15263440595370984835 > 417.32 13.11 1.84 1.2 3.52 0.24 0.16 3.91 0.86 -1.32 -0.15 1.84 -0.03 0.14 > 886.437 > 230.9 > 2 5 10 $$$$