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152 18273496749831074177 9995097 60 18335421253387095030 9996256 80 11097855190247971136 999808 66 9007051388113860221 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 511.35 20.92 2.17 1.35 25.85 0.34 0.19 -6.95 -3.02 -1.89 -0.05 -1.7 -0.04 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1045.193 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 293.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 3 194 120 88 196 248 201 138 72 165 156 218 136 141 152 284 101 173 209 315 71 122 247 187 231 255 277 76 80 20 304 306 243 322 238 124 130 246 232 257 82 47 302 149 64 142 174 235 207 249 90 162 299 221 200 167 59 137 292 275 270 240 154 107 43 316 321 297 110 266 239 208 296 197 271 269 268 144 320 276 298 91 267 56 180 166 157 288 40 282 135 169 147 291 289 301 186 93 309 205 10 305 163 283 265 133 258 57 222 129 37 159 314 148 202 212 4 54 319 79 140 87 170 7 273 143 145 210 81 65 206 241 198 160 307 118 75 237 32 25 213 26 245 184 278 119 171 242 73 97 21 98 227 230 191 92 115 15 203 132 285 272 224 126 78 95 310 303 264 146 185 281 94 58 111 29 192 219 28 183 251 217 204 318 116 5 193 195 63 33 86 125 295 62 308 46 100 182 109 176 226 294 139 53 287 68 8 102 112 113 60 181 290 52 311 89 151 128 262 70 42 131 225 41 121 12 214 69 127 179 105 84 263 14 11 215 211 30 161 67 260 158 229 16 22 280 317 261 103 252 49 134 44 24 190 164 48 50 236 254 274 220 74 35 9 155 13 253 175 312 39 168 286 114 123 178 55 85 233 2 244 18 177 77 216 228 188 300 1 45 27 104 256 106 31 51 189 61 250 150 153 99 66 83 38 34 259 234 17 293 108 172 36 279 199 23 117 313 6 96 19 223 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 1.45 11 0.36 12 0.36 17 0.57 2 -0.57 20 -0.01 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 3 -0.65 4 -0.65 45 0.37 5 -0.85 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.73 7 0.06 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 20 21 22 23 25 26 rings 6 5 7 9 10 11 12 rings 7 8 13 14 15 16 18 19 rings 26 0 0 0 0 0 0 0 1 2