2733510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 11 24 11 10 12 21 9 22 23 12 25 26 12 13 8 9 14 15 10 16 17 11 18 19 20 27 28 29 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 4 11 7 18 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -3.9632 -4.9081 2.2264 -2.9747 4.4191 3.843 -1.4783 -0.2227 -2.8042 1.0679 -4.0017 3.5386 5.2579 -1.4729 -1.4141 -0.2345 -0.2374 -2.8246 1.0985 1.0863 2.0578 -3.8718 -2.9913 -4.7365 4.0852 5.4241 5.7543 5.3564 5.7718 -1.5563 -0.21 0.6431 1.6793 1.2324 -0.9558 -0.2418 0.5971 0.4637 -0.1703 -0.4359 0.2315 -1.2769 -0.5492 -1.1706 0.9173 1.5108 0.7497 -1.0767 -0.4797 1.5838 2.1126 1.4473 -2.1375 2.1312 1.112 -0.6175 -2.3011 -1.2302 0.8064 -0.7542 0.2512 -0.5094 0.4422 -0.3479 -0.0373 0.2507 0.2858 -0.0325 0.0371 0.0873 -0.4794 -1.0918 0.5442 1.3002 -0.356 1.3439 0.5829 -1.0839 0.5972 -0.295 -1.5017 0.6438 0.773 0.3877 -1.1989 -0.8527 0.4864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0029B5C600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.4819 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18040440966714987561 10912923 1 16486976227725561627 11987891 38 18413111649556958442 12032990 46 18411704291715974992 13167823 11 18342455937208068542 13690532 89 18273215283417715990 14123238 8 17846780732229242220 14251718 22 18186809097376838462 14252887 29 17060063597515662790 14455015 7 18341902882811850386 15242439 84 18334011683606162447 17834072 33 18342740741227233540 17834074 16 18410576188517614514 17834076 25 13984661447279720511 190213 19 18259703414819793909 1986462 14 18334860484970975037 200 152 17846493747368601525 20432913 95 17203614765452801222 20645477 70 18130791127562728822 20828058 21 18040715861717229152 22485316 2 18412260661774250003 23402539 116 17346595249286919613 23557571 272 18335141934383864037 23559900 14 18335418001928040408 42 15 18272092686351247542 4214541 1 18411137996020102696 42788 4 18343019995278590537 4990 188 18335986376789107794 77779 3 18411420609337109680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 235.87 12.12 1.32 0.72 4.1 0.02 0 -3.03 -1.05 0.16 0.02 -0.27 -0.05 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 442.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 146.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 289 342 232 406 7 338 134 332 73 169 258 322 47 208 256 430 216 353 71 93 352 174 276 225 418 260 426 343 46 441 403 396 362 181 443 209 414 351 121 147 368 81 52 317 32 345 347 107 97 344 433 265 432 180 318 29 49 187 206 349 398 329 297 229 358 280 326 68 382 5 151 66 198 304 383 420 143 19 404 4 381 194 65 244 341 220 204 424 18 438 385 442 327 41 422 171 324 159 36 254 45 390 123 149 402 83 359 176 439 277 48 302 374 114 320 367 129 273 27 394 154 379 429 247 105 407 321 340 445 62 34 270 109 275 437 405 77 165 108 144 264 173 360 267 339 202 10 193 435 370 75 64 283 153 43 228 401 307 130 269 126 411 409 166 294 272 365 23 142 33 361 266 286 30 350 305 146 35 183 245 74 92 311 8 309 100 85 157 284 371 152 177 376 348 17 448 212 86 287 271 170 380 21 162 240 78 203 227 444 156 26 263 335 80 323 11 185 76 449 377 250 210 334 24 392 295 231 400 354 314 306 384 158 195 408 125 451 136 161 238 257 388 446 1 110 369 61 325 135 55 278 190 95 140 219 148 54 285 237 132 293 364 215 200 316 12 431 296 186 191 315 366 291 235 413 336 399 51 178 128 59 281 434 88 38 214 236 138 397 378 39 373 9 425 160 84 299 182 389 22 218 94 333 253 89 346 217 116 230 50 279 112 172 363 155 201 282 224 375 450 288 251 310 301 226 133 60 82 357 196 98 31 312 44 118 355 69 255 58 252 213 20 106 15 79 101 410 42 249 205 87 14 222 16 199 387 274 421 117 452 319 313 164 259 184 6 356 141 37 268 415 386 246 234 13 416 53 436 131 428 179 395 292 72 67 163 150 145 192 102 412 40 233 308 427 113 189 248 25 124 372 90 103 241 223 417 211 330 91 328 115 111 262 139 423 56 2 331 122 70 119 57 300 221 447 337 391 168 167 188 96 261 28 127 243 63 99 207 242 197 419 290 393 120 104 440 175 137 298 303 239 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.37 11 0.66 12 0.55 13 0.25 2 -0.57 21 0.4 22 0.36 23 0.36 24 0.5 25 0.4 26 0.4 3 -0.82 4 -0.99 5 -0.85 6 -0.7 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 3 1 2 11 anion 4 3 5 6 12 cation 13 1 1 0 0 0 0 0 1 3