68136593 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 8 8 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 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 15 14 15 14 4 5 16 17 6 8 7 18 19 9 10 20 21 22 14 23 11 24 12 25 13 26 13 27 28 29 30 31 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 3 6 8 14 23 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 30 31 3.0816 3.0788 0.3936 0.1189 0.448 -1.3087 0.7479 1.0327 -1.7888 -2.1726 -3.133 -3.5168 -3.997 2.5021 4.5131 1.3187 -0.3787 1.221 -0.5071 1.7147 -0.024 0.7822 0.71 -1.134 -1.8184 -3.5075 -4.189 -5.0435 4.8478 4.8994 4.889 1.8375 -0.4334 -1.6046 -0.1562 -2.4808 0.2227 -3.9305 0.8212 0.784 0.0181 1.1409 0.3749 0.9363 0.6239 1.8461 -1.7102 -1.9989 -2.1115 -2.4337 -4.0203 -4.3439 -4.5393 1.8407 0.9446 -0.4036 1.5764 0.2189 1.2145 2.871 1.204 1.5211 -0.0919 0.314 0.5538 0.2155 -0.7009 0.1013 -0.3524 0.0625 -1.082 1.177 -1.1895 1.0696 -0.1136 0.1217 -0.0851 1.1285 1.2257 -1.3856 -1.2377 0.1532 0.3045 -1.2613 -0.1425 -1.9351 2.1142 -2.1113 1.9082 -0.197 -0.2665 -0.8824 0.8898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040FAE9100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.5568 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410854322162600422 10608611 8 17968934185026788581 107287 299 18335985272707933299 10922049 32 18408891754099631910 11543360 7 15410612644356985448 12119455 92 18334007311276928536 12138202 78 18121216476516566655 12500047 106 18268988868548642080 12759256 9 18196368109112875019 13296909 8 14562797855441051061 15219456 202 18113900408039796105 15279307 12 17988350499700974775 15309172 13 18410578417584295344 15502722 9 18339924788342042727 15775835 57 18409728499464864252 16945 1 18268432334611618691 1741750 31 18270398438007424992 17539 30 17694775620712072886 1813 80 17125934079935371783 18175812 5 17894349964580628221 18186145 218 18343589550981637276 18380122 1 18113631070809332657 18915476 22 18265048042548685039 19786989 88 18410290272845075419 201361 129 18129393600469473121 204376 136 18411701014713859408 20645477 56 18265334087571610548 20645477 70 18335975359633458751 20671657 53 17693095163080871815 20711985 344 17764292239151827658 21499 59 18412823598874359509 21524375 3 18262236736991895896 22079108 93 17987522679087678209 2255824 54 18128257779014441063 23557571 272 17386584461730344581 23558518 356 17613994514720821320 25 1 18342739619713521336 2748010 2 18337405923288257010 3729539 64 18122936165086522774 458136 41 18341061739236635195 4663303 62 18264775346284874943 474229 33 18265899236374058323 6049 1 17752783329042459845 621550 34 18334303028876713673 633830 44 17988096516372004052 69090 78 18336825411297653192 7364860 26 18195809570164485847 77492 1 17417805081241783553 81228 2 17617647095994368658 81539 233 18408603625954959238 8272917 22 18198063586592486221 9925002 15 17540546037940591485 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 6.83 2.97 1.03 1.38 4.22 0.02 -5.79 -0.16 2.76 0.71 -0.88 -0.04 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 602.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 28 25 26 5 23 35 33 14 36 32 39 31 29 20 12 3 21 37 13 34 8 30 18 19 17 2 38 22 7 24 16 11 4 6 9 15 27 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.71 15 0.28 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.14 4 -0.17 6 0.03 8 -0.14 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 3 1 2 acceptor 1 7 hydrophobe 6 6 9 10 11 12 13 rings 15 0 0 0 1 0 1 0 1 1