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Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.927 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 18410302415493439052 10721379 63 17632015256955248902 11070050 100 17894630327176764050 11135609 201 18114461257580597532 11578080 2 18041580125813971102 11720765 8 17274545305144746326 11991303 11 16128644276860539421 12166972 35 9655571907481518031 12422481 6 16370996382716512423 12596602 18 18336272254360335785 12633046 712 14332560215142712759 13617811 41 17198791363246406135 14341114 328 18187079564020066489 14840074 17 17167867486650137693 14849402 71 18041559131834350754 15001296 14 17775557655091416105 15163728 17 18260832639627806138 15183329 4 16415490345485309856 15210252 30 18339927112600533320 15297060 5 18261121802532367712 16992828 155 15465745743418802944 17349148 13 9078834138419459645 19315092 285 10881398746913589684 19377110 9 17095525106279075349 19438510 23 17970632011991459564 1979834 28 16878231865913460639 20626108 58 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2019.06.18 1446.645 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 4 14 13 16 31 17 23 22 3 7 26 30 21 12 11 6 34 24 32 9 37 28 2 35 15 25 33 36 20 29 19 27 18 1 10 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 10 0.1 11 -0.29 12 -0.14 15 -0.29 16 -0.29 2 -0.63 21 0.37 22 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.28 31 -0.15 32 -0.15 33 -0.15 34 0.15 4 0.2 41 0.15 42 0.15 5 -0.04 6 0.2 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.33 71 0.15 72 0.15 73 0.15 8 -0.14 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 cation 1 2 acceptor 3 3 13 14 hydrophobe 3 4 17 18 hydrophobe 3 6 19 20 hydrophobe 3 9 23 24 hydrophobe 5 1 3 5 8 10 rings 5 2 4 7 12 22 rings 6 12 22 27 29 32 33 rings 6 8 10 25 26 28 31 rings 33 0 0 0 2 0 2 0 1 1