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17.87 1.85 1.21 1.16 0.07 -0.04 10.21 -0.21 -0.81 -0.13 0.53 0.01 2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 790.504 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 38 9 81 79 42 72 139 101 84 155 28 4 59 131 146 24 35 142 46 11 82 154 16 12 126 149 124 98 71 128 69 6 44 153 88 127 76 68 45 29 93 129 55 32 134 49 61 110 97 31 13 158 75 102 66 78 56 22 2 90 86 112 160 125 74 145 26 63 18 14 54 58 20 36 64 103 118 94 30 83 136 57 80 8 40 123 119 77 99 113 162 104 7 165 92 33 10 109 70 5 166 116 34 100 85 132 115 167 73 161 50 121 87 41 96 140 25 37 47 111 138 91 135 163 23 15 89 21 144 105 117 133 122 27 156 107 3 137 17 43 106 51 114 147 48 148 95 157 151 130 52 39 120 65 62 150 60 159 143 67 108 152 19 164 141 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.08 11 0.3 12 0.3 13 0.57 14 0.06 15 0.26 16 0.52 17 0.04 18 -0.15 19 -0.15 2 -0.57 20 -0.11 3 -0.66 35 0.15 36 0.15 37 0.15 4 0.58 5 -0.71 6 -0.42 7 -0.23 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 5 1 2 acceptor 3 5 7 16 cation 5 1 17 18 19 20 rings 5 4 5 6 7 16 rings 6 3 8 9 10 11 12 rings 20 0 0 0 0 0 0 0 1 1