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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11966995 178 17561071510939892067 12013929 2 11383823858803431399 12559415 43 18408315593713687652 14251920 17 18408604751853575611 15343295 29 18410854357914905638 20580484 106 13623527953518700879 23399689 5 18343303660572974016 3430473 40 8142089770855157321 44389302 135 11025800898749997152 57303763 39 18130783491828801623 57828716 72 18114176428866925231 9663363 56 16515404062217547613 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 823.18 102.31 3.29 1.08 158.8 2.63 0.19 -87.35 6.73 5.03 -0.4 -3.18 -0.09 -3.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1642.379 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 480.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 49 10 21 5 34 38 27 17 50 3 12 42 7 45 35 11 16 40 24 26 20 15 23 32 52 37 13 30 31 43 9 22 46 39 47 2 25 44 14 51 41 19 8 28 36 48 29 4 18 33 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 0.14 10 0.14 11 -0.15 12 -0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.14 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.14 26 -0.15 27 -0.14 28 -0.15 29 -0.14 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 -0.15 35 0.14 36 -0.28 37 -0.15 38 -0.15 39 0.14 4 -0.14 40 0.14 5 0.14 53 0.15 57 0.15 6 -0.28 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 83 0.15 87 0.15 88 0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 13 hydrophobe 1 18 hydrophobe 1 25 hydrophobe 1 33 hydrophobe 1 35 hydrophobe 3 1 7 8 hydrophobe 3 36 39 40 hydrophobe 6 1 2 3 4 5 6 rings 40 0 0 0 11 11 0 0 1 1