4141159 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 9 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 14 15 15 15 16 16 18 18 19 19 20 20 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 33 33 33 32 17 21 27 33 8 10 13 35 12 17 46 16 21 22 9 12 34 11 36 37 11 38 39 40 41 42 43 15 44 45 16 17 18 47 48 49 50 20 51 19 23 21 24 25 26 27 52 53 28 54 29 55 30 56 31 57 58 59 29 60 61 32 62 32 63 64 65 66 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 8 5 9 12 34 3 1 14 16 17 18 47 3 1 16 7 14 20 51 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 5.4173 -1.476 2.2949 0.6631 -4.4148 -1.8368 1.7637 -4.2051 -5.5683 -5.8799 -6.289 -3.108 -3.9033 0.1704 -4.0844 1.2839 -1.1301 0.5215 1.3093 2.3993 1.8342 2.2593 0.0292 1.6033 2.3315 3.4865 1.1592 0.3277 1.114 3.351 4.5061 4.4383 -0.3685 -3.9263 -3.8991 -6.1162 -5.4992 -5.9827 -6.4082 -7.3732 -5.9382 -2.9682 -3.367 -2.8424 -4.4501 -1.4332 0.0373 -5.1394 -3.6209 -3.6102 0.8449 2.7039 3.0533 -0.5935 2.2151 1.4884 3.5813 0.3401 1.563 -0.0563 1.3452 3.2982 5.3534 0.0074 -0.7081 -1.2163 3.7005 -1.3587 -3.0034 -4.0518 1.1006 0.3724 -1.4704 0.9478 0.5114 0.8544 -0.075 -0.0796 2.388 0.3635 2.3806 -0.1241 -0.3107 0.1019 -1.0018 0.9077 -1.9173 -2.3153 0.941 -1.2559 1.8781 0.8809 -3.1893 0.6885 -0.4084 2.8215 1.8243 2.7946 -4.8965 1.9262 0.3396 1.3903 -0.1976 0.4037 1.8124 -0.1066 -1.0948 -0.2268 -1.0525 2.462 3.2121 1.2071 1.4473 2.4058 1.4991 3.2673 -0.2397 -1.6869 -2.956 1.796 -2.1045 1.9116 0.1432 -2.5703 -3.7891 1.3454 -0.6056 3.5776 1.8035 -5.5321 -5.5364 -4.3005 -1.342 0.3182 1.2074 -1.1014 0.032 -1.1958 -0.4622 -1.4733 -2.0096 0.3106 -0.8103 -1.7137 0.5963 0.1169 2.0984 -0.829 -0.221 1.5558 1.9076 -0.9679 0.8619 -1.5428 2.566 3.2534 -1.9675 -0.0945 -2.1169 3.9047 4.2474 -2.094 -0.2209 -1.2206 -1.5928 -1.8833 0.4954 -2.3723 -2.8403 1.3013 0.2529 -0.949 -0.613 -2.7903 -1.2811 0.3396 0.1261 -1.6109 -0.0122 2.3875 2.5539 2.5321 -1.8306 -2.3219 -1.1422 2.3144 3.5474 -2.6523 0.6937 -2.5013 -2.9404 4.6796 5.2901 -2.8717 0.4582 -2.4003 -0.7741 -1.9445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F306700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16084473754250123104 10764073 3 14563624679675027088 11421498 54 18130793321758455409 11443803 9 18119234302123506308 11582403 64 18041281079418755208 12058002 1 18126014762857445098 12156800 1 17765123444230164178 12788726 201 16199047001927872257 14040222 75 15896948855383000071 14068700 675 17558552392309313070 14955137 171 16953072246450637922 15815584 197 17095249103101548429 16114785 44 17320147832995250536 17492 54 15337992165233328944 21033650 10 17273721843101322548 21716022 299 17488475070131057718 266924 78 17838380390468494214 376196 1 17968940936631105468 394222 165 18335421270704023586 59444896 2 17898825080549212722 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.3 10.32 4.33 3.72 15.56 4.79 4.56 -9.21 -6.17 -4.11 -2.74 -1.89 -0.74 -3.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1357.355 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 177 291 142 361 346 276 199 366 120 150 274 415 144 328 362 164 62 101 345 93 168 273 391 427 194 128 342 379 287 141 195 383 381 327 43 424 268 417 58 373 208 262 187 279 23 14 209 426 296 98 314 243 305 176 365 352 398 240 261 309 428 264 236 67 244 247 385 335 13 293 375 88 225 393 299 245 33 405 387 119 354 158 409 127 49 35 136 197 224 306 402 133 367 27 283 201 223 270 285 60 344 317 252 338 108 336 430 184 100 280 132 234 413 289 81 172 432 229 407 272 125 429 422 65 82 111 22 384 348 310 241 84 265 255 61 242 337 340 99 75 271 109 394 115 318 278 316 55 230 311 298 374 235 396 91 320 246 202 412 290 52 357 239 70 9 302 389 135 369 390 79 170 214 353 152 418 266 307 129 200 380 83 329 222 122 248 94 363 425 260 107 392 38 411 397 315 419 139 42 376 292 174 6 54 166 421 251 388 347 17 227 404 254 339 69 7 423 137 351 250 216 153 382 74 372 171 395 319 157 210 238 324 161 370 181 217 89 308 269 26 138 85 155 211 182 331 178 147 408 175 16 39 212 249 180 53 377 193 410 162 349 183 267 112 117 66 321 297 215 356 163 114 221 123 368 312 59 323 286 359 154 326 189 322 220 206 386 41 341 131 406 226 281 72 256 18 431 334 15 364 258 403 37 371 36 294 358 301 148 237 86 192 190 118 5 414 205 10 80 218 140 169 399 116 343 333 186 350 231 300 77 8 400 253 378 87 40 145 203 207 330 124 355 71 282 219 360 275 3 92 97 56 24 198 213 32 173 284 188 126 96 64 106 149 105 48 143 185 295 233 416 28 325 179 288 263 113 257 63 401 121 204 51 103 167 73 110 102 50 34 165 146 232 228 25 130 95 19 45 304 20 104 12 21 159 277 332 44 68 78 156 2 151 196 134 303 160 90 420 259 31 191 11 46 313 30 29 4 57 76 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.19 10 0.5 12 0.3 13 0.5 14 0.2 16 0.44 17 0.57 18 -0.14 19 0.09 2 -0.57 20 -0.14 21 0.54 22 0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 33 0.28 35 0.45 4 -0.56 46 0.37 5 -0.96 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 5 8 9 10 11 rings 6 18 19 23 24 28 29 rings 6 20 25 26 30 31 32 rings 6 7 14 16 18 19 21 rings 33 3 0 3 0 0 0 0 1 2