4443990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 18 18 19 20 21 21 21 22 22 23 23 24 14 15 17 18 21 19 22 14 15 36 7 15 17 9 10 14 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 17 20 23 19 20 24 37 22 38 39 40 41 24 42 43 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -3.7999 -0.0735 5.7271 6.0729 -2.3895 -0.8232 0.5583 -4.7508 -5.9199 -5.1594 -7.1469 -6.3884 -7.5512 -3.6005 -1.1213 2.2774 0.9524 4.6733 4.8412 3.3907 6.9607 7.0969 2.4459 3.7278 -4.4452 -6.2004 -5.6236 -4.3305 -5.3701 -7.983 -6.933 -6.1313 -6.6928 -8.3912 -7.9014 -2.3856 3.2739 6.9896 7.7738 7.0257 8.063 1.6015 3.8501 1.8831 -0.2481 1.2048 -1.6219 0.021 1.8253 1.8565 -0.2465 0.4952 -0.8722 -0.4013 -1.7653 -1.0201 0.6936 0.5894 0.0667 0.6252 0.3445 -1.0235 0.8878 0.6273 -0.7855 -1.2947 -1.8413 -1.0486 1.3738 0.8717 -1.4609 -0.0836 0.1798 -1.199 -2.6409 -2.1392 -1.7073 -0.231 -0.9788 1.9523 0.65 1.2557 -0.813 -1.2099 -1.9628 -2.9041 -0.1662 0.1466 -0.243 0.2054 0.1537 -0.2322 -0.2728 0.2629 0.9148 -1.0726 1.0582 -0.9246 -0.2765 0.0562 0.0121 0.0259 -0.0463 -0.0774 0.151 -0.155 0.1934 -0.3399 0.281 0.3453 0.9488 0.3191 1.9016 -1.4843 -1.807 1.4635 1.7804 -0.3158 -1.9086 -0.1251 -0.9533 0.3385 -0.3463 1.2898 -0.183 -1.4344 -0.0496 0.4309 0.5357 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0043CF5600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.2428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.49 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 990.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 7 24 20 5 9 22 23 19 6 17 8 15 21 14 13 3 18 1 16 10 4 12 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 3