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18263072362230643383 563151 40 18341057401831758798 57527585 103 16666260583816831011 59755656 520 18060143153969316066 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 695.69 11.47 6.35 2 5.28 6.3 -0.51 -6.93 -4.68 0.69 2.38 -1.66 -0.09 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1491.529 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 46 144 150 31 87 218 294 113 355 187 266 312 363 48 80 357 344 252 322 139 67 63 184 326 242 320 109 189 325 249 141 255 26 219 117 336 247 329 186 220 124 33 360 223 271 273 96 346 88 197 309 94 11 163 358 210 65 196 331 278 290 29 211 138 108 116 115 165 5 241 82 276 236 254 298 342 257 16 227 300 198 50 347 295 22 216 362 353 284 191 244 340 316 60 366 64 61 169 15 183 180 251 292 281 222 269 172 119 3 98 161 345 110 261 71 283 348 156 207 195 311 282 77 318 178 365 93 190 361 301 308 18 86 293 304 232 45 171 319 66 128 143 42 226 142 35 140 19 104 339 215 201 333 289 277 10 125 307 225 57 90 262 321 136 287 296 328 324 228 248 118 160 245 103 200 157 354 55 69 240 193 179 20 334 41 97 243 131 73 212 239 188 155 286 221 170 229 167 205 13 89 2 250 204 314 332 174 47 145 213 133 268 120 235 330 303 85 107 214 25 177 151 59 130 37 327 302 126 76 231 313 7 208 99 256 299 36 199 58 100 203 152 265 164 127 53 267 148 40 181 230 351 349 137 105 297 68 168 206 154 209 44 129 70 91 43 217 112 95 159 149 291 306 272 259 352 162 123 12 317 79 83 135 280 62 285 106 32 74 338 166 122 182 224 175 263 23 147 49 132 234 315 192 27 84 185 288 158 246 253 52 264 72 274 9 153 279 275 102 305 176 78 364 323 337 28 111 343 350 34 75 21 233 341 258 121 270 4 359 238 51 173 38 237 81 202 335 134 356 24 56 310 194 8 146 30 114 6 14 260 54 17 101 92 39 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.68 10 0.28 16 0.06 17 0.14 18 0.57 19 -0.14 2 -0.57 20 0.36 21 0.09 22 0.18 23 -0.15 24 -0.18 25 0.66 26 -0.15 27 -0.15 29 0.63 3 -0.65 30 -0.15 31 -0.3 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 5 -0.65 52 0.4 53 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.27 63 0.15 64 0.15 65 0.5 66 0.15 67 0.15 68 0.5 7 -0.73 8 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 4 25 anion 3 5 6 29 anion 5 8 24 28 31 32 rings 6 19 21 23 26 27 30 rings 6 28 32 33 34 35 36 rings 6 9 11 12 13 14 15 rings 36 3 1 2 0 0 0 0 1 2