821463 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 44 45 8 7 7 7 6 6 6 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 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 16 24 8 9 10 10 14 12 14 6 7 25 26 8 27 28 9 29 30 31 32 33 34 11 12 13 15 16 35 17 18 36 18 19 20 37 21 38 22 39 23 40 23 41 42 43 44 45 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 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 41 42 43 44 45 4.3736 1.1444 -0.9669 -1.1358 2.6002 2.2313 2.7704 0.9865 1.522 0.3902 1.0266 0.2049 2.4272 -1.6487 0.8235 3.0188 -3.0847 2.2158 -3.8572 -3.7178 -5.2487 -5.1093 -5.875 4.9087 1.8172 3.529 3.0727 2.0631 2.9886 3.6322 0.8282 0.1021 0.6876 1.727 3.0736 0.2163 2.6026 -3.4001 -3.1506 -5.8449 -5.5972 -6.9584 4.6386 4.6283 5.9996 2.0923 -1.8407 -0.771 1.6319 -4.3284 -3.7002 -3.2462 -2.8217 -2.374 -0.6612 0.5949 1.7336 0.7133 0.3853 2.9808 1.9721 0.2844 3.1069 1.2947 -0.8248 1.197 -0.9225 0.0885 3.4149 -5.0312 -4.9008 -3.0924 -4.4845 -3.7062 -2.6185 -2.3109 -3.4411 -2.9575 -1.5601 -0.1606 3.884 4.1199 2.167 -1.6253 1.9829 -1.7847 0.0125 3.9836 3.9357 3.3223 -0.0938 0.0319 0.0183 -0.0454 0.1764 -1.1618 1.2359 -1.0478 1.3486 0.006 -0.0322 -0.0572 -0.0448 -0.0081 -0.095 -0.0827 0.0036 -0.1079 0.5853 -0.5661 0.5966 -0.5545 0.0265 -0.1317 0.4854 0.0761 -1.5183 -1.9082 2.2061 0.9764 -2.0055 -0.8543 1.7572 2.0551 -0.0301 -0.1152 -0.1377 1.0467 -1.0357 1.0512 -1 0.0354 0.7645 -1.0535 -0.1354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C88D700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17977947882335192970 1100329 8 18409161134865720802 11421498 54 17774176681213029873 12107183 9 17909838635417499809 12553582 1 18049722910933581535 12592029 89 18408885169651205345 12788726 201 17397842180187068411 13009979 54 17772759269017227427 13083527 12 18263631880003911954 13140716 1 18266173031500876953 13533116 47 18413384333690260027 13540713 5 18202282469028205633 138480 1 18266741272895905886 14739800 52 17561071493491224905 14790565 3 18265617769597418300 14866123 147 17978224195441416738 15664445 248 18056492659707510094 15927050 60 18267585896112439118 17492 89 18412546484255286027 17980427 26 17701512195042691464 1813 80 18124596371124047547 19591789 44 18122343742191198396 20028762 73 18199181982711493182 20554085 129 18058434560392559832 20567600 347 18335423533735095766 20600515 1 17408525039683957556 20645477 70 18409727340382772655 21033648 29 17983574392588168600 21054139 6 18126839628584910919 21133665 82 18338524153459773292 21421861 104 18339369543723493985 21524375 3 18265614479583235204 21796203 349 17834715645093652859 23366157 5 18261117335338962527 23419403 2 17751338609165190830 23558518 356 16963222233830323640 23559900 14 18269550538417140795 23569917 315 18267306607068542134 23929065 36 16829236872029873760 25147074 1 18130783456982915133 3091708 16 9041257173004114618 3178227 256 18265342891895735353 335352 9 18338518672665129420 3411729 13 18408322185380016065 3421961 26 18339079268353395355 3759504 43 17972037213035452940 38695281 34 18341895254828477214 474 4 18263645224599552393 5104073 3 18337965489661881873 5385378 56 18411707590578257049 59755656 215 18334574659588292461 59755656 520 18195240242654258820 6138700 20 18411425003737383324 621550 5 17197975186163588082 6669772 16 18342463694525361918 6700243 42 16908928951099317158 67856867 119 18412820266333165843 7364860 26 18411983529004109943 81228 2 17260457077061926568 8272917 22 18410858763401299565 8863177 126 17969529064547836923 9709674 26 18408608050657705307 9841814 1 18116148870395270259 9981440 41 18193555790634297227 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 9.91 5.3 0.92 13.68 2.98 0.07 -3.6 0.23 -9.84 -0.2 -0.25 0.74 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.5 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.36 10 0.41 12 0.31 13 -0.15 14 0.62 15 -0.15 16 0.08 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.62 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 3 2 3 10 cation 3 3 4 14 cation 6 11 12 13 15 16 18 rings 6 17 19 20 21 22 23 rings 6 2 5 6 7 8 9 rings 6 3 4 10 11 12 14 rings 24 0 0 0 0 0 0 0 1 1