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100.8934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 18412261770239932627 10319926 262 18197478651192360698 10411042 1 18338797943964394459 10595046 47 18334014974353048882 11056379 131 18339369556471011798 11101153 10 18336269046004571580 11265709 11 18410014381489347315 12107183 9 17541371342241233378 12166972 35 17676768768675855894 12236239 1 17895194377411991222 12516196 113 18337954605102105075 12553582 1 18410852205092142815 12788726 201 18333447621304146123 13631057 29 18408037407863800050 13782708 43 17845940633086149774 138480 1 15600330726003599933 14068700 675 18261674865064703556 14117953 113 18272090526616389743 14394314 77 18408887339232182115 14674994 50 17489007345907676901 14844126 61 18335986385262751545 15042514 8 18411422774332871285 15250474 111 18116421545506523274 15419008 47 18059853991660386384 16087824 20 18338235952601420781 16992727 255 18042672915875991213 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2019.06.18 503.41 15.42 5.18 0.91 26.19 4.87 -0.06 -13.93 2.11 -10.72 0.03 1.19 -0.23 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1093.318 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 44 37 21 46 22 32 10 45 38 18 43 40 31 25 42 20 7 29 2 19 3 41 26 9 28 16 14 33 35 8 36 5 24 15 11 13 12 39 4 34 23 6 30 27 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.56 10 0.28 11 0.72 12 0.41 14 0.31 15 0.51 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.84 35 0.4 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.87 7 0.37 8 0.37 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 6 donor 4 3 4 5 11 cation 6 1 3 7 8 9 10 rings 6 13 14 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 4 5 11 12 13 14 rings 26 0 0 0 0 0 0 0 1 3