4443990 -OEChem-04272400403D 43 46 0 0 0 0 0 0 0999 V2000 -3.7999 1.8831 -0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.2481 0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 1.2048 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 -1.6219 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 0.0210 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 1.8253 -0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 1.8565 -0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -0.2465 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9199 0.4952 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 -0.8722 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1469 -0.4013 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3884 -1.7653 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5512 -1.0201 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 0.6936 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 0.5894 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 0.0667 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 0.6252 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 0.3445 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 -1.0235 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 0.8878 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9607 0.6273 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 -0.7855 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -1.2947 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 -1.8413 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 -1.0486 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2004 1.3738 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 0.8717 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 -1.4609 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 -0.0836 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9830 0.1798 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -1.1990 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 -2.6409 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6928 -2.1392 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3912 -1.7073 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9014 -0.2310 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -0.9788 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 1.9523 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 0.6500 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 1.2557 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0257 -0.8130 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -1.2099 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -1.9628 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 -2.9041 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 4443990 > 0.8 > 2 7 24 20 5 9 22 23 19 6 17 8 15 21 14 13 3 18 1 16 10 4 12 11 > 23 1 -0.57 14 0.57 15 0.54 16 0.05 17 0.43 18 0.08 19 0.08 2 -0.28 20 -0.15 21 0.28 22 0.28 23 -0.15 24 -0.15 3 -0.36 36 0.37 37 0.15 4 -0.36 42 0.15 43 0.15 5 -0.49 6 -0.34 7 -0.34 8 0.06 > 6 > 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 6 7 15 17 rings 6 16 18 19 20 23 24 rings 6 3 4 18 19 21 22 rings 6 8 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0043CF5600000002 > 51.2428 > 40.639 > 10 15 14117513250920072626 10299344 5 18272934929464587723 10595046 47 18410293580012182328 106641 1 17775280591135099762 10670039 82 11386358258437636911 11315181 36 18060139856441787105 11524674 6 15985103037774627895 11578080 2 16915076651533177314 11724838 91 18408039624657469524 12091667 2 18187085049257877289 12166972 35 18413109480551553744 12236239 1 18202003226453307121 12516196 113 18342175570132453824 12596602 18 17561362893978808211 12616971 3 15410885293049295913 13073987 5 18335983064894569089 13288520 33 18412824699377666677 13533116 47 18408601427723131114 13685833 64 18335140894932757921 13862211 1 18409728456435946575 13885169 127 18335419033469479037 13968360 50 14779258700906071728 14123256 10 18186519912316776226 14170010 4 18260267477861062348 14178184 131 18056762255422436391 14251764 18 18273216413036338871 14251764 46 17603586335450863224 14849402 71 17917147333250752024 15142383 8 12679464175433376034 15183329 4 18261107478600463211 15348495 7 14548442683258442975 15419008 47 16515396391685799109 15690457 1 18202559610182760215 15706992 2 17060327571265306682 15716309 27 18343865515678584067 17492 89 18120932798865692114 17780758 139 17846781802646647161 17857418 61 18412544327896399175 18335252 114 9151176419779849315 19611394 137 11383248887114983381 20028762 73 18272086097634948494 21049683 271 18409452522506027436 21130935 74 18271241596212725410 21150785 3 15357699695315768155 21267235 1 18409735049237048244 21315763 28 18409729535095119672 21774942 28 12613019561868756407 22224240 67 17847058895949938478 23035841 295 18202566185445088327 23516275 137 17773339896656404879 23522609 53 18196965281751378617 23559900 14 18189333644788817009 3004659 81 18040432200354199617 3009799 131 14490189418656521701 335352 9 18333737919256499158 34797466 226 17418098741457912188 351380 3 18413103966335180663 397830 11 15122646163812282855 4073 2 18041003993745920010 4325135 7 18408885148239503382 465052 167 18273497883459652206 5104073 3 18339356345241644432 5385378 56 10951780667940550540 559249 180 18343581842401343495 59682541 35 18411129269638120392 5969126 39 18040991826599611605 6691757 9 16988570118137725151 999808 66 18113628919553554979 > 455.49 22.91 1.73 0.8 8.13 0.02 0.01 7.44 0.44 -0.25 -0.16 1 0.12 -0.96 > 990.837 > 245.7 > 2 5 10 $$$$