8831901 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 16 16 8 8 7 7 7 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 2 2 5 5 5 6 7 7 8 8 8 9 9 10 11 11 12 12 14 15 16 16 16 17 17 17 3 4 6 9 13 15 8 10 14 10 13 14 9 18 19 20 21 11 12 13 15 16 22 17 23 24 25 26 27 28 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 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 2.7913 -3.3563 3.263 3.2809 0.9759 1.1627 -1.1839 2.4243 3.1672 0.5209 -0.9413 -1.7903 -1.6716 0.1163 -3.1242 -1.3246 -4.3101 2.7423 2.6709 2.8853 4.2498 0.6449 -0.7331 -2.1503 -0.7132 -4.3122 -5.255 -4.3032 -1.0231 0.943 -0.9919 -2.0392 1.4316 -1.0156 2.5157 1.6724 0.5561 0.1062 0.0556 -1.0922 1.2395 2.5316 -0.7506 -2.5025 -1.6366 1.7431 2.6235 0.5011 0.6993 3.4989 -2.7118 -3.2206 -2.7088 -2.2809 -1.0829 -2.2764 0.0516 -0.0066 1.424 -0.862 -0.0067 0.0292 0.0114 0.0313 -0.6812 0.0128 0.0051 -0.0001 0.0035 0.0079 -0.0072 0.0025 -0.0154 1.0779 -0.4547 -1.7383 -0.6153 0.0197 0.8999 -0.0082 -0.8822 0.8703 -0.0188 -0.9045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0086C39D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.9286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.648 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18410576171295092678 10967382 1 18266742569975860367 10980938 120 18338801242029597500 11132069 177 18341327782416697017 11543360 7 15647063702178467655 11578080 2 17242143826744969740 12032990 46 18410860966650931079 12553582 1 18340484585710334535 13140716 1 18410853218461481129 13583140 156 14476691767091464895 14144814 61 18411420635043480099 14178342 30 18049146788135615658 14790565 3 18051427166715331993 15196674 1 18410576184216956749 15375462 189 18113900425029813675 15442244 35 18411420583345584417 15536298 74 18342176695408376576 16752209 62 18192990426629855413 16945 1 18193555558342318920 18186145 218 17894910711295019511 19591789 44 18410297986791163179 20510252 161 18271805653560554544 20559304 39 18338797926441510504 20645477 70 18337949112382155175 20871998 22 18413392037753702607 20871999 31 18195826071914121342 21197605 99 13794401328699402346 21267235 1 18338245949913408550 21296965 67 18411136956922652289 21501502 16 18410015433271233009 21501925 9 18410563011657748602 2255824 54 17977386362573999045 22721475 48 18409732875941372441 23184049 29 18409725132331615608 2334 1 18410011065547793417 23402539 116 18341320120126709631 23419403 2 14901357358483941679 23463225 33 18409730681302897917 23557571 272 18273219681875638286 23559900 14 18198058084876757558 2748010 2 18410005537951387261 3091708 16 9064873600585372721 335352 9 18194684770043396149 34934 24 18267861881318533420 5104073 3 18410575093485291937 7364860 26 18197780122587345400 81228 2 18337959969579132848 8809292 202 18336271145430702083 9709674 26 18411142462817998966 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 330.87 6.43 2.76 0.75 0.96 0.45 -0.08 -2.73 0.12 0.07 0.07 -0.46 -0.16 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 697.995 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 187.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 1.38 10 0.59 11 -0.09 12 -0.18 13 0.17 14 0.44 15 -0.14 16 0.18 17 0.18 2 -0.08 22 0.06 3 -0.65 4 -0.65 5 -0.47 6 -0.64 7 -0.58 8 0.37 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 6 donor 3 5 7 14 cation 5 2 11 12 13 15 rings 6 1 5 6 8 9 10 rings 6 5 7 10 11 13 14 rings 17 0 0 0 0 0 0 0 1 1