6830 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 11 13 15 16 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 28 29 30 7 8 9 10 8 12 13 14 12 15 16 17 25 26 23 39 24 40 27 43 31 46 47 48 25 28 29 28 32 42 29 30 31 32 32 44 45 24 25 33 26 34 35 27 36 37 38 30 41 31 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 23 5 25 24 33 2 1 24 6 23 26 34 1 1 25 4 18 23 35 1 1 26 4 24 27 36 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 -2.3023 -3.7673 -2.3598 1.984 3.9752 3.5269 -0.7039 -2.4667 -2.7171 -3.087 1.4896 -3.1936 -4.6498 -4.4999 -0.9496 -1.9886 -3.0589 2.8141 0.862 3.2183 0.2321 -0.966 2.7881 2.3746 2.9725 1.4975 0.0292 1.8735 3.6107 2.1261 1.2816 0.0545 1.9876 1.8788 3.9633 1.6009 -0.1071 -0.371 4.6984 4.055 4.4597 0.6692 -2.8318 -1.0982 -1.6257 -5.1804 -0.2894 -1.5396 2.1482 -0.1103 -1.1149 1.6074 1.7487 3.8667 2.3875 0.7824 1.7055 3.3069 -4.7017 -1.2324 0.8453 -0.6574 -0.4855 -2.6481 -0.3583 -0.4014 -0.8048 -2.5365 -3.1153 -1.4096 1.7535 3.1423 1.0496 2.8471 2.6674 -1.1674 -1.2808 -2.462 -3.5324 -1.8393 1.288 3.7309 1.2247 3.6097 1.8293 3.5762 2.0875 4.0663 -0.9498 0.1566 2.3987 -0.4258 -2.0647 1.5642 -0.2271 -2.8456 1.1538 -0.0374 -2.4278 0.9763 -2.0129 -0.3702 1.2328 0.3067 2.6535 0.6105 0.4683 -1.0483 -0.9971 1.1521 -1.9504 -2.7787 -3.5187 0.0247 1.4189 -0.5405 1.5971 2.6973 -1.2464 -0.801 0.0893 0.4117 0.0525 0.6256 -0.6751 0.2774 0.7688 1.8873 -1.8334 -1.5782 0.5267 1.1918 -0.6372 -0.408 -1.4588 -1.1619 -1.2575 1.6793 3.3379 2.9051 3.1027 -0.5925 -2.6282 -3.6281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AAE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 2.2997 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12539773 59 17916314839981666113 12553582 1 17902798461657312672 13642711 20 18265918975758979510 17921350 177 17906460922041722221 19026451 147 17626064841126572615 19319366 153 18340486780733774839 19930381 70 18336837497394095091 20600515 1 17115440469987880367 20764821 26 17832998508572683440 21634736 98 18339927021851442304 238 59 17969761116243400524 35225 105 17611491995684518407 4409770 3 17400640914632914736 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.02 7.17 5.23 2.58 3.77 0.8 -1.23 -2.07 -2.47 -3.78 0.94 2.56 0.98 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 115 120 134 322 212 132 269 310 382 386 122 338 264 124 109 18 195 24 34 53 356 92 435 14 116 383 186 349 298 262 152 54 23 414 334 133 429 161 327 206 364 87 213 351 328 105 199 77 370 251 112 275 202 63 319 276 130 181 340 86 397 239 257 252 220 28 235 131 12 426 163 41 363 331 99 248 353 60 153 407 57 393 22 230 388 35 13 214 303 258 399 137 215 406 261 146 367 103 17 107 358 394 359 255 259 294 345 139 83 295 21 182 15 159 238 395 128 278 172 378 232 360 55 242 304 371 320 74 93 82 260 374 184 329 175 30 314 165 296 321 40 373 73 46 47 240 237 342 68 280 234 185 180 27 377 113 325 194 168 69 431 75 190 421 95 117 125 8 270 376 434 158 223 210 430 78 300 308 302 119 25 354 171 333 29 396 43 81 208 401 408 412 188 32 375 265 154 145 368 365 94 50 72 301 379 361 277 5 4 352 121 70 425 227 174 293 288 247 169 317 315 279 292 355 88 90 362 44 423 381 45 201 191 62 221 126 217 96 67 336 3 289 19 164 268 36 176 410 129 229 136 127 151 80 141 196 91 52 318 71 143 263 357 20 42 244 433 332 135 387 324 10 341 56 283 207 100 291 192 148 118 254 97 33 250 391 347 203 2 253 114 64 415 104 157 271 413 187 402 228 85 335 211 390 65 218 179 337 307 160 156 350 26 411 256 389 166 198 400 222 38 366 372 155 274 405 392 284 31 343 403 59 241 316 422 16 339 209 150 204 167 37 123 66 79 183 404 173 290 49 313 84 323 385 311 6 398 216 76 344 197 326 101 380 286 409 267 7 285 272 281 162 225 108 140 249 428 416 305 348 418 189 273 330 98 417 106 177 149 9 436 266 138 427 246 236 193 245 102 144 369 11 110 170 384 287 231 226 233 142 205 51 111 39 297 420 346 200 147 309 306 178 89 419 299 282 219 243 424 432 61 48 312 58 224 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.51 10 -0.7 11 -0.57 12 -0.54 13 -0.77 14 -0.7 15 -0.77 16 -0.77 17 -0.7 18 0.05 19 -0.53 2 1.51 20 -0.57 21 -0.66 22 -0.85 23 0.28 24 0.28 25 0.54 26 0.28 27 0.28 28 -0.07 29 0.04 3 1.51 30 0.14 31 0.87 32 0.55 39 0.4 4 -0.56 40 0.4 41 0.15 42 0.4 43 0.5 44 0.4 45 0.4 46 0.5 47 0.5 48 0.5 5 -0.68 6 -0.68 7 -0.55 8 -0.54 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 10 acceptor 1 11 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 19 donor 1 21 donor 1 22 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 3 18 20 29 cation 4 3 15 16 17 anion 5 18 20 28 29 30 rings 5 4 23 24 25 26 rings 6 19 21 28 30 31 32 rings 32 4 4 0 0 0 0 0 1 6