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openeye.com 2012.11.26 63.56 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.915 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18409729535059001877 10369192 42 11743254234970653994 10411042 1 18267022761322066258 1100329 8 18051700940430474912 11445158 3 18412537695870841894 11475781 23 16878761882838216479 11963148 33 18119525689964455011 12107183 9 18056492643044306809 12166972 35 18201436948137680282 12616971 3 18273495672353380295 12730499 353 18266749154229615241 13009979 54 17916310441803539496 13140716 1 18337392737818065763 13383668 362 18197482116730159474 13533116 47 18410575115065635721 1361 4 18193275420145754163 13782708 43 18040152907896615387 13955234 65 18340204188991942056 14028597 1 17704081724221616136 14114211 68 18045804509047963684 14170010 4 18410851079868252976 14739800 52 17274814826362771169 14790565 3 17400648610834461973 14955137 171 18270680844870517946 15081414 286 18261394503049622613 15238133 3 16917080927785465811 15250474 111 17845643867925586719 15324884 4 17768503034068514198 1577012 14 18059862805476582899 15927050 60 18053666052031057830 16991971 28 18270974449246953550 16993427 108 17971458621191682626 17844677 252 18409169883803227717 1813 80 18268994189928667278 18222031 100 18339073779533111458 18681886 176 18340760451776514682 19377110 9 17989489649676669737 19841028 212 18337388357848547491 20028762 73 18272084981460565599 20554085 129 17985538091076543408 21033648 29 17415254175315518554 21049683 271 18334586733110600828 21267235 1 18338803312119892890 21344244 78 18130779041055292496 21792934 111 18341887473392352321 22182313 1 17750215002639145413 23522609 53 17914922987643196609 23559900 14 17821736052277201427 249057 25 17775008973361489467 249999 5 18338795727803572016 25147074 1 18272381845067142769 255183 451 18341900645386811462 312423 11 18340215111267998153 3178227 256 18336273357655871339 3411729 13 18261390122161576296 34797466 226 16805608126972878181 350125 39 18408887308624383941 46194498 28 17967248702573586804 5104073 3 18409738357211530809 513532 50 14056722370223238598 5385378 56 18341050834700124144 5912855 24 18055346101240225111 59755656 215 18334859463243856652 70251023 43 18336266743342204379 7364860 26 18412262852909346796 8863177 126 18041575731793532635 9841814 1 18187918452932604746 9962374 69 18340195371466761759 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.03 15.44 3.99 1.13 23.87 1.92 -0.01 -9.89 -0.45 -9.26 0.12 0.33 -0.08 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1226.99 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.7 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 4 2 12 8 7 13 6 3 10 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.19 10 0.27 11 0.27 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.05 18 -0.2 19 0.05 2 -0.9 20 0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.16 28 0.47 3 0.03 38 0.36 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 3 4 5 28 cation 5 3 13 15 17 18 rings 6 19 21 22 24 25 26 rings 6 2 6 7 8 10 11 rings 6 4 5 20 23 27 28 rings 6 9 12 13 14 15 16 rings 28 0 0 0 0 0 0 0 1 4