69689953 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 15 16 16 16 7 24 12 16 8 14 28 14 7 8 17 18 14 19 9 10 11 12 20 13 21 15 15 22 23 25 26 27 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 7 1 6 14 19 3 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 1.8229 -2.9508 0.6438 4.4307 4.1187 1.4697 2.4292 0.3744 -1.0425 -1.3364 -2.0758 -2.6635 -3.4029 3.7255 -3.6968 -1.8465 1.9869 1.056 2.6583 -0.5154 -1.8657 -4.2074 -4.7324 2.4008 -2.2588 -1.21 -1.2811 5.2719 1.0624 2.1598 -2.4866 -0.5799 1.5898 -0.5679 -0.0491 -1.4172 -0.9611 0.4024 -1.8977 0.8295 -1.4706 0.4306 -0.1071 3.0628 -1.2233 0.2482 -0.8021 1.1043 -2.964 -2.1997 0.2194 1.3218 4.0769 2.9585 2.9704 -0.2631 1.1189 -0.0978 0.5715 -0.7195 -0.1355 -0.5951 0.4708 0.0262 -0.0242 -0.0373 -0.0582 -0.0845 -0.1052 -0.1501 -0.1187 -0.0612 -1.3075 -1.1952 1.2325 0.0133 -0.053 -0.1326 -0.1558 1.8569 -0.0839 -0.9466 0.8725 -1.1122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042762610000000E Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.4254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.665 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18408315588437226773 10608611 8 18341892982943511308 12346645 44 18334573542522196842 13081056 2 18342178886073682694 15442244 35 18192144893888564802 15775835 57 18410577253764079315 16945 1 18410006646321987867 17802600 8 18343577473348718344 17834072 32 18336828572241336357 18186145 218 18130236986323350714 201361 129 18115304471530204562 20510252 161 18412266172285765345 20645477 70 17131847451918430150 20671657 1 18047471119261061258 21141583 151 18273217495421377952 21501502 16 18265324019777677355 21524375 3 18341611507909207090 21652331 79 18410293648420377097 22182937 141 18200322000519203273 2306618 200 18202009819544598635 23402539 116 18340760558818160422 23557571 272 18272657869988557799 23559900 14 18128819638858487534 2748010 2 17979902028483264827 3524813 1 18201710777977931161 4028521 119 18409158909808293877 7364860 26 18196651800298271055 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.93 7.43 2.65 0.73 5.85 1.27 0.04 1.53 -0.88 -1.82 0.12 0.28 -0.01 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 619.936 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 14 382 60 427 375 68 11 200 81 92 406 370 168 322 359 148 173 319 191 100 421 40 53 5 374 198 389 145 265 137 394 44 22 412 425 190 423 332 151 383 398 132 360 419 150 51 109 69 83 345 316 43 397 10 34 221 266 392 39 368 326 378 122 396 126 325 343 331 207 408 56 351 226 52 204 189 414 12 424 42 2 254 252 337 365 58 242 196 8 358 144 349 376 142 307 377 222 335 20 366 255 118 65 357 96 330 59 19 401 17 182 298 63 73 387 327 170 154 272 209 371 130 110 328 304 28 379 163 275 54 6 323 121 399 361 87 1 80 422 281 134 193 84 223 405 167 214 239 32 315 364 235 79 138 234 339 309 9 25 258 104 420 41 171 188 133 386 346 218 311 95 363 3 333 119 78 62 103 348 384 143 202 57 211 67 224 285 152 153 369 70 176 403 4 131 89 155 402 178 140 279 216 113 395 246 231 161 296 35 141 354 292 308 75 195 299 201 291 93 317 251 146 31 393 243 72 411 7 181 179 107 415 404 217 180 247 241 13 353 213 174 288 280 391 413 418 45 99 128 166 183 30 86 76 139 426 177 237 340 284 64 55 158 341 225 381 38 409 301 136 410 277 283 157 117 111 15 102 26 388 187 232 210 85 303 302 267 289 169 185 416 212 206 417 91 162 116 229 184 106 268 294 164 400 219 50 29 227 82 238 270 77 98 380 88 347 21 236 172 321 71 313 61 186 356 228 264 248 149 108 276 24 286 16 407 367 129 244 203 233 215 74 27 278 282 112 271 293 230 101 390 160 263 352 23 114 47 208 295 274 49 287 362 314 372 329 18 120 220 300 94 385 192 197 373 124 250 125 105 336 273 175 156 338 205 324 257 318 297 46 199 127 48 147 262 123 305 320 253 342 159 66 194 355 90 344 135 36 260 312 334 33 350 290 240 97 310 245 269 165 306 261 37 115 256 259 249 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.68 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 0.66 15 -0.15 16 0.28 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 28 0.5 3 -0.57 4 -0.65 5 -0.57 6 0.06 7 0.34 8 0.42 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 14 anion 6 9 10 11 12 13 15 rings 16 1 0 1 0 0 0 0 1 2