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OpenEye Scientific Software 2019.06.18 388.24 15.59 1.86 1.08 5.4 0.02 0.24 -8.87 1.23 1.51 -0.09 -1.86 -0.13 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 809.132 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 4 69 172 127 79 169 88 125 91 68 98 7 165 116 101 81 168 66 83 12 156 93 131 170 54 107 15 77 141 177 176 72 175 160 147 56 13 137 138 78 157 6 132 94 128 163 18 145 174 150 103 130 10 87 166 121 30 164 32 154 134 14 37 110 46 104 142 124 152 41 8 129 95 21 63 35 80 118 136 117 108 120 70 159 45 25 89 31 109 161 111 29 49 2 90 119 149 178 126 74 44 105 151 171 27 97 92 146 73 26 102 60 62 82 143 115 65 43 1 11 34 40 114 36 75 47 113 55 48 67 135 42 9 112 84 23 148 50 58 38 99 51 33 5 158 140 57 19 24 20 61 106 155 162 39 133 71 153 64 123 173 96 100 22 59 3 85 52 53 139 144 122 167 86 28 76 17 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 0.18 10 0.37 11 0.41 12 0.46 13 -0.14 14 -0.15 15 -0.15 16 0.34 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 0.18 3 -0.81 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.82 5 -0.57 6 -0.51 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 3 cation 3 4 5 12 cation 3 5 6 16 cation 5 1 5 6 12 16 rings 6 13 14 15 17 18 19 rings 6 3 4 7 8 9 10 rings 20 0 0 0 0 0 0 0 1 1