11686066 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 17 17 8 8 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 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 1 1 1 10 1 1 2 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 26 26 27 28 30 30 31 31 31 32 32 33 33 34 34 34 36 36 37 37 37 38 39 39 40 40 40 41 41 41 42 42 43 44 44 44 45 45 21 22 13 28 40 29 35 44 45 81 13 14 17 29 31 34 38 41 43 12 13 15 16 14 18 19 20 21 46 47 48 23 49 50 22 51 24 52 25 53 26 24 28 30 54 27 29 27 55 56 32 33 57 36 58 59 35 60 35 61 37 62 63 38 39 64 65 66 67 42 68 69 70 71 45 72 73 43 74 75 78 79 80 76 77 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 13 15 16 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 1.2169 1.8407 2.2463 4.8696 -3.808 8.8381 -8.6858 3.4016 -4.2345 -8.2868 1.356 1.9985 2.3647 3.1898 0.0164 1.2651 4.5442 1.564 3.9777 -1.0952 -0.1363 2.3469 5.6813 3.5438 -2.3609 -1.4019 -2.5142 5.7887 -3.5208 6.6238 -5.3959 6.8514 7.6867 -3.8584 7.8004 -6.6728 -2.8765 -7.1455 -7.3825 5.1271 -8.7704 -8.5646 -9 9.7727 -8.2014 0.8894 2.2698 0.6819 4.861 4.2212 0.6379 4.8878 -1.0541 4.1455 -1.5382 -3.496 6.571 -5.272 -5.4342 6.9407 8.3905 -3.4101 -4.749 -3.323 -2.5891 -1.9639 -6.6375 -7.0412 5.8743 5.4764 4.1972 -8.484 -9.8668 -9.1363 -9.9095 -7.107 -8.5028 10.5295 9.2996 10.2949 -8.3978 0.0382 5.5345 -1.9962 -3.0436 -1.4883 -1.2743 -4.0975 -0.1035 0.8076 -0.8775 0.2802 1.5661 -0.788 1.2812 0.0479 0.2185 -0.7458 2.8743 2.2817 -0.0464 -0.0742 3.8957 -0.8991 3.6016 -0.2629 -0.2909 -0.3852 -2.0417 -0.362 0.1188 0.7916 -2.1679 -0.0075 2.1172 -1.1509 0.58 2.7954 -0.6994 1.6657 -4.0775 -2.2374 1.4511 0.1479 -0.1976 -2.7796 -0.7446 0.3165 1.0394 -0.1894 -1.7203 3.0923 2.0794 0.0329 4.4015 -0.388 -0.554 1.0063 -0.0201 1.7181 -3.0582 0.8174 2.022 2.7398 2.961 3.772 2.2171 -1.5888 2.6831 -4.7679 -3.6766 -4.6276 -2.8628 -2.2309 2.2874 -0.0841 -2.8083 -2.1603 -0.4635 0.7293 -0.07 -4.6444 2.8046 0.4571 0.0973 -0.1594 -1.2322 -2.1174 1.3955 0.9008 -1.1248 -0.3456 -0.2652 0.22 0.2496 0.89 0.3584 -1.7873 1.5064 0.0739 1.433 -0.4783 1.739 0.6168 0.5379 1.2908 0.0663 2.2836 1.4473 -0.2474 -0.8054 0.4396 -2.0031 -1.142 -0.4549 -0.5969 -1.2457 -1.2421 -1.5329 -1.0248 -0.7559 0.7885 -0.1248 -0.0537 0.1397 -2.1713 1.1751 -2.1548 -2.2224 -2.2221 2.3967 1.8868 -0.4488 1.9819 -1.5581 1.7166 3.3576 1.8822 1.0594 -2.7312 -2.5884 -1.7596 -0.481 0.3952 -0.4734 -2.519 -1.1298 -1.6834 -1.3769 -0.9212 0.385 1.7454 0.9568 -0.9788 -0.1075 0.3341 0.6807 1.1545 2.0257 -2.9166 -2.513 -1.217 0.6447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B250B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 169.1107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18341051831264256108 11115154 58 18410296883032508688 11135926 11 14979952546003748621 11443803 9 14057009329730969456 11456790 92 16917352545802013707 11621639 179 18116137879774550101 11672396 43 17846787299339700465 12144600 37 18337670923540573339 12166972 35 17774712117426974784 13617811 41 18410009915530701956 13811026 1 18410008853454909674 14294032 229 16153694424369263503 14747282 305 15553622681697577278 150020 25 18333723633815217535 15064986 266 18131074809883481001 15198563 99 18267316340034361932 15439362 3 18196927993182690984 18608769 82 18040713650362920879 20105231 36 18413670201622676863 21049683 271 18408323263992379428 21792965 169 17917719027878477721 23559900 14 18340752819376581681 23569943 247 17755854221584720579 23576562 1 18339358694883920548 249057 3 18343295976854921359 4098825 35 18412257346692370393 4516262 110 12468637248887078562 5028188 123 17967814943089083151 57527295 17 18042122068343376392 5776283 40 18333170570111912874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 885.53 29.12 4.43 1.96 27.89 3.03 -0.24 -20.19 11.1 -1.76 -1.27 -1.15 -0.15 3.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1913.318 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 491.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 188 92 258 407 204 215 403 146 244 211 29 268 299 402 221 224 249 314 348 205 271 411 15 114 242 409 156 365 80 98 25 319 104 208 231 56 39 174 91 117 276 173 353 139 106 316 302 247 138 46 388 398 326 274 105 22 42 170 150 287 127 97 298 233 23 176 110 107 37 251 391 278 68 133 410 338 246 126 217 350 289 17 393 322 368 60 118 240 199 119 167 171 227 306 387 286 290 283 378 116 53 285 383 96 284 324 160 121 90 253 310 406 109 136 94 112 277 3 361 386 377 157 135 20 248 330 201 140 223 101 45 374 130 397 183 408 33 328 342 147 261 210 108 155 293 320 396 152 172 297 35 125 41 50 347 148 269 129 379 259 207 395 19 229 266 339 40 394 168 304 325 89 360 75 364 241 52 354 134 143 154 327 373 335 21 381 355 95 72 43 177 252 279 401 216 58 390 162 303 376 311 193 123 185 257 165 78 59 195 179 26 235 9 51 267 308 331 262 142 69 372 392 362 113 62 250 144 295 71 281 239 189 230 198 228 213 382 369 321 63 375 111 44 209 356 13 232 329 317 190 255 337 24 191 87 385 128 313 389 81 270 196 28 175 399 103 315 294 202 265 260 352 345 404 301 336 47 14 184 280 159 307 166 220 346 61 380 349 84 12 122 340 8 169 93 222 288 359 10 400 264 163 237 405 234 243 32 358 149 124 16 296 351 384 300 164 99 82 272 153 305 7 141 158 263 182 206 343 318 366 341 137 74 309 77 370 236 332 275 323 214 49 291 18 219 212 36 282 178 64 181 194 11 357 34 115 292 187 203 363 31 100 226 218 344 55 102 4 256 371 132 225 245 65 57 2 200 86 83 145 48 334 30 66 79 192 333 73 27 85 70 88 151 38 131 273 180 254 120 161 312 67 197 76 186 54 238 367 6 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 57 1 -0.18 10 -0.21 11 0.35 12 -0.14 13 0.57 14 0.12 15 -0.14 17 0.44 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 -0.14 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.08 29 0.54 3 -0.57 30 -0.15 31 0.44 32 -0.15 33 -0.15 34 0.3 35 0.08 36 -0.14 38 0.21 39 -0.15 4 -0.36 40 0.28 41 0.49 42 -0.15 43 0.21 44 0.28 45 0.28 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 60 0.15 61 0.15 67 0.15 68 0.15 7 -0.68 74 0.15 75 0.15 8 -0.48 81 0.4 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 5 8 11 12 13 14 rings 6 10 36 38 39 42 43 rings 6 12 14 18 19 22 24 rings 6 15 20 21 25 26 27 rings 6 23 28 30 32 33 35 rings 45 1 0 1 0 0 0 0 1 1