16796073 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 7 7 9 23 8 29 30 11 17 6 7 19 20 8 10 12 11 21 22 13 24 15 14 25 14 26 27 16 28 18 31 18 32 33 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 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 -0.3123 0.9391 -1.7957 2.8593 -1.3403 -2.5742 -0.2064 -2.7659 2.1562 -3.5438 3.0443 -3.9272 -4.7049 -4.8965 3.9867 4.7912 3.6595 4.6309 -1.5791 -0.9846 2.67 1.9038 0.938 -3.4075 -4.0895 -5.4594 -5.8006 4.1031 -1.9551 -0.8966 5.5414 3.4943 5.2466 -0.7226 -1.6183 1.8867 0.302 -0.9663 -0.3286 -1.078 1.0513 -1.823 -1.1383 -0.6076 1.6214 -0.5681 0.8116 -0.48 0.654 1.3912 1.6123 -1.9863 -0.457 -2.6919 -2.0688 -1.8679 -2.2147 2.6952 -1.1984 1.2554 -1.2323 2.8856 1.5294 0.7913 2.1085 2.5041 1.178 -0.5602 -1.1156 1.1432 -1.0009 -0.4501 0.0069 -0.52 0.1898 0.1417 0.1605 0.0019 0.6636 0.5938 -0.8473 -0.8459 1.1117 0.1488 -1.3335 -1.9035 -0.2356 1.2278 -1.545 0.206 -0.0458 1.1252 1.0005 -1.62 -1.1448 -1.4039 -1.6189 1.9089 0.1694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010049A900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.4462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18409161100089095092 10670039 82 18187091624726441692 11405975 8 18263923237516137731 11595378 159 17167856431087988148 11715629 250 18410844465302125502 11796584 16 9943807763985171133 12363563 72 7925632249610064362 12555020 224 10159699067186096441 12596602 18 16009036115528700088 12730499 353 18342187673740930746 13081056 2 18411983559353756694 13897977 58 18408889538170729439 1420 369 11314309433936534121 14252887 29 13912599438437555146 14341114 328 17530966903566114224 14528608 73 18202277018134393599 15210252 30 18411985797486249832 15239154 128 18272369758939000643 15880784 105 14634865353568321672 17834072 14 8070027774395914777 17868525 174 17684637741262139362 17870717 6 9943530738763306257 18186145 218 17561357400789528050 19862831 5 16702303459891662386 20374829 77 10735881655373132886 20645477 70 17131846365117812702 21250096 35 10881397638553453494 21652331 79 18408884031579784669 221357 26 17989210317698884632 23227448 37 18271523224984832215 23402655 69 17704074027697547764 23403322 49 8574710204731335309 23557571 272 18339655524110471847 23559900 14 18121775024266263707 3009799 131 17775012293751056124 32948 21 12679468564415348523 38570 142 16734416961225068620 474 4 18113622304396050644 4921388 177 14836110105087692781 5104073 3 18261395490612039067 5281201 14 18201726115601232430 633830 44 18272365369440518702 6442390 28 18334861644955484482 76465 3 11603118196776523977 7808743 9 18192430999251392692 8988823 20 13623536800075554207 960060 61 13110964249446884784 9882013 296 17168143433729514462 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.62 11.62 1.91 1.08 1.19 0.24 0.03 4.3 0.8 0.19 -0.09 0.31 0.13 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 740.472 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 164 175 275 347 285 135 92 22 357 343 173 401 170 380 373 247 28 50 239 215 119 77 388 217 404 276 110 206 38 109 378 298 392 379 95 250 345 55 146 248 141 194 293 61 159 302 257 381 46 244 125 402 202 6 96 73 144 152 222 303 57 104 315 235 372 147 183 210 398 91 48 108 114 308 200 267 390 160 333 11 266 386 87 346 179 192 272 145 9 342 264 84 229 17 162 318 15 251 196 262 383 254 339 157 112 207 131 69 376 271 63 382 105 367 80 12 394 82 16 349 391 166 88 396 281 29 305 384 176 14 18 111 113 68 13 151 350 70 20 137 278 149 261 310 312 136 27 121 66 203 344 10 163 340 127 35 86 337 139 187 153 336 195 44 389 258 400 51 253 374 274 227 74 128 40 199 182 85 198 45 295 256 106 178 208 32 265 72 238 102 277 252 348 155 71 359 360 26 323 309 366 317 99 190 371 297 21 130 395 240 89 243 181 364 269 375 205 338 56 273 172 218 103 228 233 327 41 209 67 292 236 59 118 259 79 399 290 246 123 287 193 219 313 23 116 81 284 101 403 191 324 167 211 60 184 268 133 369 30 62 300 107 177 120 65 100 321 188 165 362 282 212 171 385 221 158 19 138 140 39 185 8 352 294 34 226 288 397 311 180 213 325 161 361 225 231 31 232 370 174 201 329 304 47 363 301 279 134 33 245 332 97 54 316 52 64 241 216 355 169 122 328 326 230 224 263 78 322 168 189 270 1 220 260 197 143 93 124 358 49 4 296 249 58 242 223 142 286 299 83 289 354 335 132 255 341 75 320 154 129 331 36 280 306 150 204 330 76 291 356 53 94 234 365 334 377 98 24 115 314 37 283 156 393 405 319 90 7 307 387 117 351 25 148 2 214 5 353 368 237 42 186 43 126 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.57 10 -0.15 11 0.17 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 -0.15 2 -0.73 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.9 30 0.4 31 0.15 32 0.15 33 0.15 4 -0.62 5 0.2 6 -0.14 7 0.57 8 0.1 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 11 15 16 17 18 rings 6 6 8 10 12 13 14 rings 18 0 0 0 0 0 0 0 1 2