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-5.44 -1.49 0.7 0.88 -0.33 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 933.066 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 227.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 3 79 217 71 218 220 129 119 44 194 46 85 186 222 59 211 195 227 64 95 56 97 115 235 174 203 10 99 198 91 105 230 223 138 141 76 128 72 80 49 136 180 213 148 98 212 134 14 144 131 204 35 121 179 164 210 196 93 224 69 28 225 70 142 40 228 52 103 185 90 168 201 145 120 187 171 8 169 154 216 173 151 114 197 116 104 199 118 167 48 60 22 221 202 163 21 111 127 42 207 149 205 238 166 231 161 31 82 23 92 117 108 233 184 133 106 77 143 159 175 124 158 37 183 137 96 57 61 214 26 232 6 188 200 229 54 155 122 234 150 101 113 123 177 181 12 215 176 107 83 30 178 65 41 39 170 219 206 73 50 63 153 165 191 11 237 147 75 81 4 16 156 7 172 62 100 132 208 78 109 126 209 24 66 45 160 140 9 146 226 192 162 236 190 58 102 53 55 84 89 32 112 157 68 67 38 135 94 130 43 51 88 74 125 17 193 182 25 29 139 189 87 86 18 33 20 19 110 1 15 34 36 27 13 152 2 47 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.87 10 0.41 11 -0.15 12 0.14 13 -0.15 14 -0.15 15 0.62 17 -0.15 18 0.41 19 0.16 2 -0.62 20 -0.15 21 -0.15 22 0.16 25 0.4 26 0.15 27 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.62 5 -0.9 6 -0.14 7 0.51 8 -0.14 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 10 cation 3 2 3 15 cation 6 2 3 10 15 17 19 rings 6 4 16 18 20 21 22 rings 6 6 8 9 11 13 14 rings 22 0 0 0 0 0 0 0 1 12