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474113 269 18339636737913086719 5718773 13 18410853222719765146 57307002 182 14836113390415842865 59682541 52 18259706713581407208 6086070 43 18059579048970964297 6438161 24 18335697230652842122 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 601.99 22.44 2.99 1.63 36.58 0.62 -0.34 16.77 -2.3 -5.72 0.69 -1.55 -0.44 -2.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1272.572 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 340 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 129 58 82 105 59 127 137 40 93 79 121 145 23 104 41 115 19 75 78 47 128 123 77 116 12 142 85 98 34 141 28 102 52 45 63 135 138 90 126 108 56 15 60 81 61 120 95 106 119 22 146 150 87 26 49 94 83 140 29 65 3 139 69 131 13 133 51 134 103 64 147 44 91 125 76 4 70 48 38 107 143 109 148 110 89 96 7 122 97 27 66 132 54 130 55 33 10 99 144 84 113 57 37 71 8 92 25 80 118 117 67 6 136 2 42 74 9 14 50 53 24 62 149 17 20 30 35 124 114 88 11 18 100 73 68 36 111 31 112 72 39 46 86 16 21 101 43 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 1.45 12 0.36 13 0.37 14 0.57 15 0.3 16 0.3 19 -0.01 2 -0.19 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 0.19 4 -0.65 48 0.4 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.85 7 -0.66 8 -0.87 9 0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 6 9 10 11 12 rings 6 19 21 22 25 26 27 rings 6 20 23 24 28 29 31 rings 6 7 13 15 16 17 18 rings 31 1 1 0 0 0 0 0 1 1