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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18410575085586485354 10581848 31 18187927227562145525 11513181 2 17982736569713262774 11828532 37 18340215171408388830 12107698 1 17131836422194454688 12128747 34 18201146686117357041 12156800 1 12330450902665738256 1361 2 18187085074284123016 14020679 6 17530685433522733627 14040222 383 17604158112301024899 14068700 675 18413112736104914004 14114211 68 18041294170806666546 14849402 71 18114192930252926885 14955137 171 18060139842992493165 15001296 14 18042405905494564269 15264996 19 17841451245131385528 15324884 4 18124893497610704562 15328829 1 18129081477444928391 15439362 3 17972050385658680260 15840311 113 17988923379882482785 15927050 60 17975986671476193710 15968369 153 17979633769258931475 16090146 7 17846236453216821955 16728300 4 13253128740850028260 17492 54 17603878818571152556 19309040 13 17058351829589107784 19315092 285 15865458446915196594 20587220 17 16988551433874895704 21033648 29 18271234040953431562 23559900 14 18341619221559376597 24771293 8 18337941402493761657 24771750 20 17751664245101140909 3411729 13 18343011216544831585 394071 54 18411414012557383321 4093350 32 17418373601329996309 513532 50 18272370867209783950 5265222 85 17110462225441909188 86090 222 18410851075346562762 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 801.45 17.39 4.02 2.32 30.76 0.31 -0.42 -1.05 1.59 -2.59 -0.05 -4.76 0.67 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1742.23 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 40 18 64 69 66 63 46 58 39 16 13 43 61 15 68 26 56 55 60 6 34 36 35 32 65 54 67 7 27 24 62 11 47 17 19 53 20 28 22 59 44 33 21 31 30 12 49 42 51 50 52 41 37 5 9 38 48 25 4 57 45 23 14 10 29 3 8 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.34 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 15 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 22 0.2 23 0.12 24 0.16 25 0.57 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 1.16 42 1.16 43 0.19 5 -0.34 52 0.4 53 0.15 54 0.4 55 0.15 6 -0.34 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.19 73 0.15 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 22 28 29 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 21 23 24 rings 6 26 31 32 35 36 37 rings 6 27 33 34 38 40 43 rings 43 2 2 0 0 0 0 0 1 1