31404 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 8 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 6 40 4 9 10 11 5 12 13 14 6 7 6 8 15 17 15 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 37 38 39 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0079 -2.5157 2.5068 -1.1805 1.1968 -0.0047 -1.2319 1.1838 -3.6879 -2.6068 -2.7079 2.507 3.0017 3.6063 -0.0305 -0.0443 -2.1329 2.093 -3.7145 -3.7037 -4.6437 -1.9229 -3.6157 -2.4027 -2.0011 -2.5837 -3.7124 3.5334 1.9732 2.1098 3.1163 3.9714 2.29 4.5299 3.8984 3.2837 -0.8758 -0.1445 0.8759 0.3642 -1.9528 -0.6433 -0.5969 0.1195 0.1198 -0.5887 1.4923 1.5146 0.3616 -1.5297 -1.5687 -1.9923 -0.8662 0.2376 2.2009 3.6922 2.0904 2.1046 0.9835 0.9949 -0.1797 -2.3824 -1.9476 -0.9472 -2.4024 -1.0072 -2.0084 -2.3099 -1.9611 -2.8008 0.0724 -1.3768 -1.4879 -0.3429 1.1317 0.5402 4.0777 4.0662 4.1009 -2.2241 -0.0005 0.0011 -0.0025 0.0002 -0.0018 -0.0004 -0.0006 -0.0026 0.0011 1.2621 -1.2217 0.7039 -1.4567 0.7231 -0.002 -0.0027 -0.0043 -0.0334 -0.9019 0.8966 0.0141 1.2564 1.3668 2.1687 -1.2484 -2.1552 -1.2299 0.9302 1.6607 0.0833 -2.0117 -1.4592 -2.0116 0.84 0.1617 1.7263 0.5971 -1.0265 0.4287 -0.865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007AAC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.8687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18260828202546319937 104564 63 18195253221485900365 10618630 7 18409167688573824974 108231 29 18261682583142267394 10967382 1 18410571794739248745 11132069 177 18201714055116780634 12553582 1 18410295804478317323 12759256 9 18124314062712236557 13132413 78 18412826918979369141 13140716 1 18410858732898971273 13296908 3 18412830191633568462 13538477 17 18044381513393974676 14022347 108 18263941963520293827 14115302 16 17748835098350475487 14181834 199 18048024461330463340 14252887 29 18201447994772654402 14289901 80 15697993071912882295 14614273 12 18043523919688068021 14648413 74 18191303995200351505 15490181 8 17618216651570483201 15848700 24 18343297054986723229 16752209 62 18048308951532282469 16945 1 17821447958439369982 17990270 104 18265894846674459921 19591789 44 17110455636565560304 19868273 325 18411420591977795125 20361792 2 18341613736965280183 20388701 513 18339068303391630928 20510252 161 18198338455667188672 20645476 183 17470750805230898452 20645477 70 18124871524351965039 20711985 344 18196104235033027540 20871998 184 18199183984139866092 20871998 22 18342183271161458406 21041028 32 18339096981030821345 21296965 67 18412263943419343001 21501502 16 17976543810544701794 21524375 3 17328302446359744597 22802520 49 17913218563666605390 2334 1 18410857710717794921 23388829 49 18340762727829203644 23402539 116 18342163488953751142 23419403 2 17757225548997376188 23463225 33 18409166584503388355 23557571 272 18341332180901233396 23558518 356 17615128780812285395 23559900 14 18268145367215677398 2748010 2 18411975871088289004 3091708 16 9283290481456989096 31174 14 17902532698077360515 3312278 4 18259992560718975626 34934 24 18410845551701919961 352729 6 17545881525320322849 4175511 71 18340783618692679653 589210 1 17689718558392076215 5902787 121 18187924044521088010 6992083 37 18059866068818342951 7364860 26 18053947534722236833 74978 22 18338797948169665055 81228 2 18265903449278091816 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.4 5.34 2.94 1.01 0.11 2.7 -0.14 -2.53 0.02 -0.11 0.1 0.08 -0.48 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 667.797 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.53 15 -0.14 16 0.14 17 0.15 18 0.15 2 0.14 3 0.14 4 -0.14 40 0.45 5 -0.14 6 0.08 7 -0.15 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 donor 4 2 9 10 11 hydrophobe 4 3 12 13 14 hydrophobe 6 4 5 6 7 8 15 rings 16 0 0 0 0 0 0 0 1 2