67858075 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 16 16 7 14 8 15 15 17 29 17 7 10 12 9 9 11 18 11 19 20 13 21 17 22 23 24 25 16 26 27 28 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 12 6 21 13 17 22 3 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 0.834 -3.4294 -3.4515 4.9988 5.031 0.7105 0.0974 -2.0719 -1.2939 -0.0676 -1.4587 2.1613 2.9621 0.1144 -4.0357 -5.525 4.4242 -1.836 0.3941 -2.0589 2.589 2.559 0.8563 -0.5056 -0.4571 -5.7807 -5.9851 -5.905 5.975 -1.9119 0.1947 0.3414 -0.1706 0.8833 0.4839 -0.7678 0.2894 -0.8649 1.6382 1.541 0.6116 0.1691 -3.1416 0.2313 0.1208 0.352 -1.8037 2.6217 2.4441 1.132 -0.3333 -3.9443 -3.2087 -3.3178 -0.8234 0.1375 0.9676 -0.0743 0.3572 0.595 -1.741 -1.5344 0.4885 0.5038 0.4452 0.5648 0.4757 0.5933 0.6235 0.4736 -0.5194 0.3027 -0.6714 -0.5312 -0.426 0.435 0.6396 0.6936 1.3279 -1.3929 0.2347 -0.5979 1.2204 -0.0441 -1.5233 0.0454 -1.5224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040B6E9B00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.3859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 8646474224743359021 10693767 8 18059847325412915119 10756046 5 18053102817828904125 11401426 45 18341327863836660680 11796584 16 14764349344982604245 12119455 92 17748821921390629486 12251169 10 8934995988777541505 12555020 224 18339933632286587726 12670543 26 18340768143978240437 12969540 114 18263066838153556204 13052359 8 18262237845115291514 13288520 33 16200435771139654173 13533116 47 18341888551350061146 13583140 156 17023193768226857408 14420673 8 9795812361422627060 14911166 2 18411981381710502449 14993402 34 18261397758259922416 15048467 5 13406797735477399436 15163728 17 16878794764031700575 16945 1 18411974759113531993 18186145 218 18339913913595651441 187816 3 18341896302821550792 19784866 140 18131632253620074823 200 152 16774081773617838344 20344682 1 17821723936348519957 20645476 183 17603868956973151042 20645477 70 18187925011089592370 20871999 31 18266176330088403838 21029758 11 18131069363501440024 21344244 181 17846510235147600679 21501502 16 18123187896802330049 21637258 2 15410605961292583221 22713019 99 18130790070325306558 2297311 6 9222961400144315520 23114952 82 17826500077320476759 231179 274 17530680996267361606 23402539 116 18201721734539703592 23402655 69 18340478968563043733 23419403 2 16985463047092835779 23493267 7 17603866719342493929 23557571 272 16877953741454235689 23559900 14 18270969046404512536 25147074 1 18125440800512222913 266924 87 18265896848008264380 2748010 2 18122903402479382681 2838139 119 16588008126635686597 2871803 45 18271806791600176644 3060560 45 18409158922360853783 3071541 37 18261671476251526571 33382 64 15554454002286525191 366044 4 18408603681963594530 3759504 43 17894914074175661531 4072396 5 18188192235380119688 4175511 318 17748826340700889500 4990 188 17917713495680596780 57003041 33 18335139778088559445 58779409 54 18268425926478689266 58779409 8 18336264660136151823 633830 44 18201712977127767457 69090 78 17775567550542408718 81539 233 17894628119700963970 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 9.69 1.9 1.07 1.69 1.82 0.38 -2.32 4.25 0.23 -0.5 -0.08 -0.09 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 665.938 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 6 19 66 31 14 58 47 72 70 49 22 44 26 73 7 50 65 32 8 67 56 68 15 52 23 9 53 18 34 46 54 38 74 40 71 60 51 63 64 27 61 11 69 28 48 35 75 16 13 20 10 30 33 42 36 45 57 3 1 41 55 25 62 21 5 37 59 12 43 17 29 24 39 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 -0.15 11 -0.15 12 -0.18 13 -0.14 14 0.28 15 0.66 16 0.06 17 0.71 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.15 22 0.15 29 0.5 3 -0.57 4 -0.65 5 -0.57 6 0.03 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 17 anion 6 6 7 8 9 10 11 rings 17 0 0 0 1 0 1 0 1 1