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7 18337393850425273660 7970288 3 18268148648223538990 9841814 1 16415193537396030561 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 426.37 13.23 2.52 1.37 8.94 0.62 0.29 8.14 -1.61 -5.38 -0.09 1.28 -0.01 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 899.744 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 246.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 54 19 56 46 47 36 72 66 33 14 69 27 48 2 61 43 67 59 23 45 50 52 51 63 22 77 8 41 75 73 70 17 31 10 49 16 64 21 58 11 29 40 55 5 7 57 74 30 62 44 20 76 9 37 60 65 68 35 13 71 15 34 3 32 24 28 42 4 39 6 53 12 26 38 25 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 0.42 6 0.14 7 -0.14 8 -0.14 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 19 20 21 hydrophobe 6 2 4 5 6 7 9 rings 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings 21 1 0 1 0 0 0 0 1 1