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openeye.com 2012.11.26 118.741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17760366587255905715 10693767 8 18128818551625321678 1100329 8 18410851105690719786 11421498 54 17774736264033423449 12553582 1 17760645867957859187 12592029 89 18336267864107135443 12788726 201 17618489321964652410 13009979 54 17699570230306510129 13140716 1 18335984254590071104 138480 1 18049161072848558635 13955234 65 18336270042119849873 140371 6 17042031370021896076 14790565 3 18339082691358408333 14955137 171 18263636282678063898 15131766 46 15000225590220202956 15420108 30 18199453390258689215 15664445 248 17911814474095852543 15927050 60 18266741466781571766 16728300 4 17317579034883602778 17138139 8 17628048390779670991 1813 80 17763747590138392123 18681886 176 18342170068595839488 19591789 44 18337673121529593868 20028762 73 18342171180860389814 20197701 30 18338515347600241065 20645477 70 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18263362658806501553 9999458 23 18335422361398824404 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.12 9.42 5.7 1.1 11.2 3.07 -0.04 -8.18 0.36 -6.05 0.2 -0.11 1.22 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1134.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 6 17 12 18 11 5 4 14 2 8 10 15 9 16 7 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 11 0.37 12 0.28 13 0.41 15 0.31 16 -0.15 17 0.62 18 -0.15 19 0.08 2 -0.36 20 0.08 22 -0.15 23 0.16 24 0.28 25 -0.15 26 0.28 27 0.16 3 -0.36 37 0.4 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 45 0.15 49 0.15 5 -0.62 6 -0.62 7 -0.62 8 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 7 acceptor 3 4 5 13 cation 3 5 6 17 cation 5 4 8 9 10 11 rings 6 14 15 16 18 19 20 rings 6 5 6 13 14 15 17 rings 6 7 21 22 23 25 27 rings 27 1 1 0 0 0 0 0 1 1