25245094 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 23 23 25 26 26 27 28 28 29 29 30 30 31 32 32 16 17 16 19 13 39 14 40 15 41 18 18 22 26 24 45 25 31 49 33 50 14 15 34 16 35 17 36 37 18 38 20 21 22 42 24 43 23 24 25 27 27 28 44 29 30 31 46 32 47 33 33 48 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 13 3 15 14 34 2 1 14 4 16 13 35 2 1 15 5 13 17 36 1 1 16 1 2 14 37 3 1 17 1 15 18 38 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 3.4211 2.6229 6.5262 4.1642 5.721 4.9889 3.5155 -1.9686 0.1518 -2.375 -6.5594 -7.3363 5.1993 4.4769 5.2982 3.1723 3.9465 4.1738 1.4418 0.3112 1.3706 -0.8914 -0.9606 0.1689 -2.2417 -3.1756 -3.3695 -4.2678 -4.9091 -4.6576 -5.9401 -5.6884 -6.3298 4.7071 5.1277 6.0745 2.4656 3.226 6.9821 3.5848 5.8884 0.3505 2.2555 -4.3267 -0.7304 -4.6057 -4.1694 -5.9824 -6.1594 -7.4677 0.0005 -0.9165 1.8586 0.952 2.7557 -0.2379 1.367 -0.1854 -4.4054 -3.9117 2.1749 3.145 1.7514 0.5901 1.5375 0.2504 1.1383 0.7126 -1.3782 -0.561 -2.6657 -1.0342 -2.3203 -3.1418 -2.7944 -0.6261 -1.8429 0.363 0.8106 0.8502 1.7457 1.7851 2.2328 2.7054 -0.2908 0.7872 1.084 1.9656 1.0143 1.7327 2.5756 0.4366 -3.2977 -2.1696 -4.6249 0.4377 0.5101 2.156 1.7308 3.3662 -0.3962 1.5949 1.5399 3.0497 -1.1012 -2.6619 -3.3604 0.6046 -0.4864 -0.9916 -2.0164 0.4699 1.0217 1.7049 -0.4896 0.9844 -1.067 -2.5038 1.0813 1.0917 0.5472 0.5663 0.0335 0.0214 -0.5121 0.0834 -0.4494 0.181 -0.9742 1.4285 -0.8815 1.5212 0.3661 1.2453 1.7569 -0.6854 1.0916 -1.0294 1.3822 3.0251 -2.0416 1.5211 0.5415 -0.8402 -0.823 -1.9502 2.3386 2.4994 -2.7837 1.408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018135A600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.4319 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 12973875975744025791 105312 117 18342738541982717671 10615611 76 17749673011988965150 10721379 63 17843689863262832978 11062273 29 18128261082182227350 11475781 23 17988924487920709248 11505856 67 17681293361655696895 12061779 8 17895207652634301220 12390115 104 18272092725270165547 12422481 6 17385720266606787813 12788726 201 17392204323216599706 13540713 5 18267841974462719195 13617811 41 17979634859859105663 13782708 43 11095581383549798041 14294032 229 18334852861340558623 14747282 540 18116142277584392549 14840074 17 18041007224036138669 14848178 5 11527951114645106319 15163728 17 18410582785766917839 15183329 4 15195571173924738921 15297060 5 18340778099775586600 15513586 35 17461737374190153285 17134984 74 13901613156533230116 19304671 126 17346599634401336089 19841028 212 8645611113292224001 20691028 202 18337677395871983681 21033650 10 18121792874656637658 21585480 29 13769360667992088505 22122407 14 17095526214354641109 23559900 14 17988654025371767222 249057 25 17604703507641749666 2748736 6 18409720755971470257 3459 39 18410287029891708725 38570 142 17130729197084893203 392239 28 15285635516860854073 4015057 19 16056886857031847722 5219985 13 18409728444083976559 57724786 102 16660650708642132438 59025328 239 14548753785103892426 59682541 52 16271929276862700516 6034566 193 18408886252731919919 6058803 2 18045759412255534786 6609424 69 17169259335343188382 7970288 3 8790887393197449841 9849439 229 18410851062467136627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.69 17.62 4.08 2.29 8.56 3.62 -0.95 -22.17 -1.36 2.86 -0.77 -3.59 -1.29 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1344.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 219 348 301 42 226 66 387 133 404 331 199 240 110 207 336 405 382 417 266 43 251 369 44 325 303 349 316 418 95 330 389 269 191 79 220 265 180 153 145 263 243 212 76 383 237 91 33 360 327 288 410 117 171 370 169 278 307 276 398 165 103 422 297 202 309 416 414 340 53 333 344 35 271 14 324 264 281 233 57 362 365 30 408 184 46 163 48 168 319 272 214 259 413 304 25 249 339 388 29 19 122 62 419 332 100 374 222 402 94 36 244 368 26 248 361 308 241 159 109 306 15 45 363 61 411 312 108 373 4 354 223 211 177 99 267 179 235 183 24 293 280 186 377 17 167 341 247 149 178 193 68 253 28 225 127 250 351 371 16 282 192 420 21 187 275 150 210 236 376 125 391 6 139 121 147 151 274 234 208 359 11 403 347 59 174 230 317 215 364 3 27 310 196 115 96 367 390 162 84 102 83 160 22 323 356 93 260 82 334 8 227 138 106 105 7 366 229 224 13 254 296 114 256 5 239 87 397 176 358 305 261 55 277 73 181 246 132 143 51 175 346 392 116 245 238 152 130 345 385 54 337 81 34 123 329 298 289 74 322 338 355 353 38 393 242 279 113 1 257 407 107 270 75 173 357 31 80 71 195 352 343 101 423 299 90 156 379 197 350 137 70 49 140 273 203 328 50 92 128 126 384 86 217 104 119 39 320 378 172 129 381 185 200 135 188 380 37 69 228 20 111 406 286 213 47 394 206 97 131 285 262 396 166 77 425 283 302 124 182 189 120 424 315 56 291 158 144 40 142 421 146 134 194 287 67 157 58 18 161 198 190 148 335 112 415 41 386 375 258 412 85 23 216 218 204 10 60 32 290 209 12 201 221 89 372 9 252 170 321 400 284 141 294 318 399 136 313 268 300 255 326 72 314 295 231 292 64 205 409 232 65 98 78 164 155 401 154 88 311 342 118 395 63 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.56 10 -0.57 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.56 17 0.17 18 0.91 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.09 24 0.08 25 0.47 26 0.05 27 -0.14 28 0.03 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 6 -0.9 7 -0.9 8 -0.16 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 6 7 18 anion 6 1 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 28 29 30 31 32 33 rings 6 8 22 23 25 26 27 rings 33 5 4 1 0 0 0 0 1 68