46192658 -OEChem-05072417413D 39 41 0 0 0 0 0 0 0999 V2000 0.7232 2.5992 -0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -0.8169 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 1.6797 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 -0.3188 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -0.1717 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 -1.2279 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 1.0624 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -0.9430 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 0.6168 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 -0.8221 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 0.1042 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 0.7547 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -0.6841 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 0.2496 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 1.6311 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 -0.7063 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 0.5296 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 0.6269 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -1.8603 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -0.5302 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7730 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1242 -2.2534 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 -0.8350 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 -1.2869 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 1.5470 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3598 1.7462 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6997 0.9526 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 -0.3116 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 -1.9237 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4705 -1.0784 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 1.1335 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 -1.4458 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 1.3674 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 -1.1937 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 2.5771 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 1.5917 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -2.8360 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -0.4643 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 -2.6748 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 14 2 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 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 > 46192658 > 0.6 > 1 2 > 27 1 -0.57 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 0.36 15 0.63 16 0.18 17 0.12 18 -0.15 19 -0.15 2 -0.63 20 -0.15 21 -0.15 3 -0.55 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 5 -0.14 9 -0.15 > 2 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 4 4 6 7 8 hydrophobe 6 16 17 18 19 20 21 rings 6 2 3 14 15 16 17 rings 6 5 9 10 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C0D81200000001 > 72.7984 > 35.552 > 11545043 162 17313109683166902041 12107183 9 17551522041477065586 12166972 35 18201154446890970217 12236239 1 18202563985957485698 12516196 113 18411697686451964632 12596602 18 17561361803115286578 12616971 3 18272658978248173989 12633257 1 16200428087168699346 13167823 11 18412823612128727879 13533116 47 18343301487709490264 13685833 64 18186526509829745867 13862211 1 18410007719921523506 14341114 176 18410862065824987787 14386348 63 17240485814264282050 14573314 32 17385718067609938151 15183329 4 18261667083037805981 15196674 1 18410573955261117164 15788980 27 18413671322903721265 17349148 13 17917997191561464549 17492 89 18047747097476757426 17834072 33 18342174483526592894 17844677 252 18334582351953723701 17857418 61 18343017791828615891 1813 80 18262531303493233364 18222031 100 18411695474580600522 19141452 34 18343016713718121302 200 152 18341892996018323857 20028762 73 18202559588070302718 20511986 3 18058995255192315524 20612939 158 18261674869275671052 20645477 70 18334011675375242258 21033648 29 17822273709089414053 21267235 1 18411989027337903710 21641784 216 17822589209245723060 22224240 67 18341322388876685968 23175994 123 17603590724586056949 23402539 116 17918269853429015517 23536379 177 18408040693666521849 23559900 14 18041277759620051537 26918003 58 18407761447598593843 2871803 45 18113617846800304570 3004659 81 18040718044082952434 314194 84 18411700988912875010 345986 75 18268982103674211448 34797466 226 16343708785370649528 351380 3 18343862212643330070 4073 2 17967820491248073123 4214541 1 18410855447813154013 4463277 17 18410292506259802292 46194498 28 17313385668832556564 465052 167 18411986849578618126 5104073 3 17845936354802525859 542803 24 17603305955369040309 559249 180 18272646840591805855 59682541 35 18409440419962381920 67856867 119 18129939104060262928 7495541 125 16950569921225971252 8863177 126 17896332470224956035 9971528 1 18335134323670335388 > 416.34 14.27 1.79 0.96 2.5 0.44 -0.08 -4.46 -0.89 -1.21 0.14 1.15 -0.15 -0.57 > 908.402 > 226.3 > 2 5 10 $$$$