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-0.6785 -2.4199 -1.3038 -0.9995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510E940000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.8576 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.391 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18339090375044156911 11135609 12 18261677068884040755 11370993 144 17844250618576941723 11552529 35 17561068212035872903 11725454 13 8718535104267672864 12363563 72 17967249814832764297 12506688 2 18130500821721527730 12553582 1 17458622290102287145 12596599 1 18260265235639960777 12596602 18 15841255034734043714 12633257 1 16343142549582403135 12892183 10 17632572751571847264 13103583 49 17203335481062340539 13533116 47 18129944606831169291 13544653 18 18201436939426321798 13583140 156 17417796357852502153 13911882 115 18342175557833120750 14251732 17 9151168749553430958 14251740 57 18194120939838463323 14251764 30 18342188721802693774 14863182 85 17972884944810932189 17349148 13 15719963398001516650 17357779 13 18260539026661585999 1813 80 18113627754646362837 19141452 34 18337958874890135761 19752476 56 8790346420760057879 20691752 17 16008750208225147324 20775530 9 18340762745410590623 21864079 5 9078856077508254343 22620623 9 17970068837802485508 23402539 116 17458908124602281914 23503958 8 18343023298446006241 23557571 272 18117832210208047492 23559900 14 18336814369032362829 2838139 119 7997680979052018114 3737641 26 17988088773036788006 4280585 95 17822281379985094908 46194498 28 18115587183325419767 5262128 65 17894638075524690197 6287921 2 18340768259673065485 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.48 9.73 3.36 1.81 3.41 0.89 -0.03 8.35 0.99 -0.09 -1.26 -0.13 -0.6 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.584 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 13 348 379 286 23 367 125 183 236 149 294 134 242 300 202 70 37 383 197 343 351 102 43 78 206 258 145 310 321 112 208 332 98 96 84 326 268 103 138 238 177 52 341 31 316 106 151 225 97 91 333 110 68 295 270 133 99 237 26 130 126 74 315 265 142 113 170 92 272 192 40 353 60 66 42 132 11 319 277 191 345 381 71 207 278 287 162 105 297 109 342 111 156 101 229 136 212 186 352 121 374 288 148 218 27 119 335 358 222 54 187 49 318 39 153 252 330 21 311 77 50 45 72 327 131 244 61 172 248 227 325 223 127 141 235 320 305 123 25 166 365 363 129 63 228 199 380 246 373 307 62 219 44 291 17 347 375 304 100 67 328 157 349 276 243 174 144 266 339 245 376 302 386 4 7 122 179 76 308 221 323 58 158 80 247 150 262 275 107 2 346 387 271 57 292 93 296 5 159 253 189 51 356 165 180 155 309 214 313 299 89 115 137 3 56 8 64 279 168 143 280 344 364 285 181 171 239 173 198 124 289 94 154 203 120 104 128 90 209 83 188 161 355 195 82 217 139 193 108 9 18 283 372 182 211 382 251 210 260 263 146 184 312 340 377 240 47 95 257 20 338 267 48 385 86 38 322 200 69 164 371 114 306 269 167 357 361 259 231 255 41 314 362 378 232 147 250 274 14 359 16 368 117 261 118 30 264 81 59 354 194 6 301 36 281 360 220 24 293 366 160 163 370 201 75 65 152 205 87 249 224 196 284 256 213 85 350 15 19 22 324 216 317 1 73 135 190 337 369 32 226 12 176 215 334 140 241 116 185 46 88 230 79 290 204 175 29 55 384 34 273 336 53 282 303 234 329 35 10 233 33 28 254 331 298 169 178 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 1.45 10 0.27 11 0.27 13 0.36 16 0.36 17 -0.01 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 0.14 3 -0.65 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.85 50 0.15 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 cation 6 17 18 19 20 21 22 rings 6 4 6 7 8 9 10 rings 23 1 1 0 0 0 0 0 1 1