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openeye.com 2012.11.26 98.7599 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.128 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18408608063436689714 11315181 36 18343299297255057017 11370993 144 18201719556795800429 11524674 6 17703785933480656214 12107183 9 18341339907352421817 12236239 1 16343693349231592988 12422481 6 18410578391946445263 12596602 18 17988924504863091450 12616971 3 17749394801118561389 13402501 40 18409728457101123998 13540713 5 18045797938285525485 13583140 156 16845574249086771275 13668630 136 14490191588205752514 13690498 29 17385720262502088596 13782708 43 18335973217220322506 14341114 176 18411135836137089816 14739800 52 10951770734013212366 14950920 106 17489307563209400971 15021287 119 17749396974720484557 15142383 8 16917067729572712264 15183329 4 18260540122131980618 15348495 7 18201434822223794520 15352257 5 18411135836342798726 15361156 5 18187372068541352206 15537594 2 17676482830758957410 15799311 1 18338249210247013726 16110190 28 18408889559133902166 17492 89 17828769774442914123 17686467 74 17022902372682977108 17780758 139 18343303669637285577 17844677 252 18408603673806585708 18927931 339 17676483952283153749 20105231 36 17822019674584943690 21130935 74 18272930548993935714 21150785 3 12540700327355481552 21267235 1 17531251659924277757 21623969 137 17989486321404238382 21796203 349 17388290955048027705 22122407 14 16917352570928148728 2303208 19 18334854992256416684 23522609 53 18190206579527789380 23559900 14 18338223955496804984 23569917 315 18336271240907517571 23569943 247 17969211236293193722 24771293 8 17969219109653834428 312425 54 18342457049599200338 335507 130 17895198827056100148 3383291 50 17749393727952407187 3663271 9 18131068277153678256 397830 11 18269539702510169392 4073 2 18336828697296242914 5104073 3 18272358807125824218 54039377 194 17313395525355362170 7226269 152 17774725264733201369 8863177 126 18410848872524276430 9896288 288 18042405725675792849 999808 66 17386016052546371427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.35 20.33 2.53 1.39 23.3 1.49 -0.08 5.68 -6.19 -2.2 0.45 -1.68 -0.78 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1280.498 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 377 190 268 255 306 163 20 272 333 65 130 265 246 40 290 281 214 323 203 393 248 8 260 97 424 101 196 211 250 276 339 447 174 138 293 422 12 405 105 118 108 423 77 257 342 238 193 362 335 286 26 307 21 157 318 448 199 89 187 356 292 170 435 9 279 137 249 27 198 95 367 280 366 414 287 164 252 439 326 3 329 434 11 436 443 66 288 30 348 358 162 235 39 338 88 433 253 145 298 127 213 398 346 332 418 52 111 262 209 81 343 28 309 446 6 365 428 305 4 153 315 93 124 36 300 152 373 310 217 337 378 134 208 168 7 258 103 382 344 295 277 184 269 49 336 37 176 102 116 334 442 69 261 24 154 206 19 125 223 34 379 360 17 301 341 2 320 267 351 271 99 78 182 357 47 225 244 311 72 399 410 411 388 18 132 139 104 441 232 165 412 359 201 394 15 429 84 231 142 222 402 181 155 205 194 239 94 299 197 322 354 131 61 368 425 427 345 120 183 387 449 178 404 237 107 395 41 195 87 370 192 256 374 228 149 191 251 224 128 146 143 159 90 31 42 364 229 430 274 86 177 417 148 291 25 340 236 284 62 303 92 106 408 431 444 64 16 419 391 325 353 112 316 10 133 167 129 372 91 70 160 76 380 71 400 283 53 227 407 185 166 58 74 156 369 403 100 352 123 226 432 264 60 321 263 308 67 75 381 319 119 363 247 50 245 371 383 115 23 296 304 5 421 328 109 173 150 14 241 233 409 57 186 126 350 278 445 254 385 426 22 161 13 416 179 200 361 48 396 85 282 113 207 54 327 331 158 392 375 33 294 270 216 312 46 110 136 314 79 285 189 324 243 122 98 218 376 266 389 180 82 397 56 144 242 210 114 135 68 438 121 384 63 38 415 51 117 44 140 172 440 390 297 230 202 45 171 221 59 80 83 219 386 317 330 32 147 29 240 413 406 437 35 212 175 275 96 259 234 188 302 169 43 215 151 313 355 73 347 401 141 55 220 289 273 349 420 204 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.65 10 -0.14 11 -0.29 12 -0.29 13 0.1 14 0.66 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.63 2 -0.57 20 0.08 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.23 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.5 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.87 7 0.28 8 0.43 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 14 anion 5 6 7 9 11 12 rings 6 10 13 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 22 23 26 27 28 29 rings 6 5 6 7 8 10 13 rings 29 3 0 3 0 0 0 0 1 2