2363204 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 8 8 8 8 7 7 7 7 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 2 3 3 4 5 5 5 6 6 6 7 8 9 9 9 11 11 11 12 12 12 13 13 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 10 14 26 44 26 10 11 15 7 9 14 16 28 10 29 30 17 31 32 13 14 18 16 19 20 21 26 28 33 34 22 35 23 36 24 37 25 38 23 39 40 27 41 27 42 43 2 2 1 1 2 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 34 35 36 37 38 39 40 41 42 43 44 0.6581 -0.6136 -3.9171 -4.6769 2.5266 -1.0589 -1.9305 4.9734 0.274 1.1555 3.1837 -2.7721 -3.6572 -1.3898 3.3102 -3.1424 3.7747 -3.1945 -4.9707 2.6738 4.6433 -4.5061 -5.3919 3.4288 5.3983 -4.0142 4.7912 4.4445 0.6841 0.2158 2.4791 3.9473 2.9755 4.4964 -2.5209 -5.6805 1.626 5.1503 -4.838 -6.4131 2.9583 6.4582 5.3792 -4.4754 -0.973 0.6447 -1.0563 1.1113 0.1885 0.7945 0.6661 4.2126 1.2346 0.0316 1.5048 0.092 -0.0377 0.5329 -0.9843 0.2794 1.8716 -0.1946 -0.454 -2.0331 -0.976 -0.6108 -0.7401 -3.1612 -2.1041 0.1776 -3.1969 3.18 1.8087 1.8772 2.2801 1.5107 1.8924 1.1259 -0.1007 -0.5629 -2.0222 -0.1598 -0.8343 -1.0644 -4.0086 -2.1342 -4.0748 -1.1753 -1.451 2.0177 -2.771 -2.661 -0.632 -0.2553 -1.2977 0.6605 -0.6322 -0.9361 -0.6428 1.3334 0.269 1.0712 -0.2992 -1.0636 0.7132 2.636 0.4938 0.3078 -0.6093 2.8625 1.7937 0.6291 -0.2878 -2.2628 0.3312 0.6827 0.2037 -1.5171 -0.9612 -1.4298 1.4643 1.0603 3.4832 -0.3207 0.5883 -1.109 3.8722 1.9728 1.1193 -0.5235 0.5823 -3.5688 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00240F4400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.9174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11545043 162 17603872165260771886 11796584 16 16951406521021537394 12342043 65 17677920987668054499 12596602 18 17987814015409715635 12616971 3 17989210330198326957 12633257 1 17489308555425902171 12954195 1 16877945993491398367 13402501 40 17676787386816557618 13533116 47 18337687363778369458 13583140 156 18336828580640671876 13692115 46 12691225475396513674 14341114 328 17060341811926334778 14739800 52 16271062965475203864 14910302 57 17676213498140141131 14950920 106 18270979976378889411 15131766 46 18057606675593137121 15238133 3 16056613010054003586 15484559 13 13062341942153124162 17349148 13 17988640761748191342 17913733 40 18266457784202162328 19377110 9 17561080345191584418 21033648 29 17822287998213265109 21065201 7 16660366960862967114 21796203 349 18196676020341553002 22182313 1 17821446876112860249 22393880 68 16878227459045218562 23557571 272 17240205434588705829 23559900 14 17531246115448319220 244849 19 18040992951437697165 25147074 1 17489587895830253508 268830 7 18059862778546483017 314194 84 18338232644796153534 38570 142 17914917541577179068 46194498 28 16951147160583338902 6823239 73 17023193716839827724 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.83 13.6 3.16 2.45 0.11 1.2 0.29 -2.31 -1.58 -8.95 -1.03 5.27 0.1 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.403 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 62 157 307 261 290 405 346 68 224 239 368 256 358 226 84 130 236 96 2 196 370 200 53 378 175 237 337 379 203 391 362 39 372 212 138 311 260 339 286 315 7 128 230 255 367 90 78 285 366 109 111 234 324 107 210 381 194 220 156 281 192 242 136 149 148 33 14 331 104 204 357 26 232 375 350 266 385 333 310 93 364 273 98 240 388 396 361 101 399 45 323 319 294 110 143 250 131 216 347 103 123 359 89 223 56 42 363 174 60 317 229 55 241 244 217 263 46 351 44 34 161 283 171 233 189 303 182 398 326 320 272 401 17 393 292 129 406 172 407 80 352 91 289 185 50 344 141 86 336 209 159 163 206 404 73 207 38 183 377 348 66 246 279 122 254 169 160 402 386 135 387 199 112 312 308 327 102 71 213 389 335 287 259 376 150 72 12 313 142 74 345 97 302 369 299 338 257 353 343 134 127 49 395 403 291 165 37 47 139 8 184 133 349 92 382 64 177 276 1 187 25 330 119 87 198 173 211 304 332 106 309 67 354 365 29 190 76 314 298 262 197 253 124 322 23 269 147 61 59 94 151 252 191 126 69 205 392 278 28 63 282 125 35 321 245 268 195 164 270 181 384 397 318 113 243 284 120 51 383 300 316 24 264 328 178 248 22 162 77 222 179 219 116 238 36 202 251 117 373 271 221 334 225 99 114 155 394 20 132 167 41 400 188 15 293 145 305 9 355 280 21 214 152 83 295 215 158 176 201 168 288 231 4 82 180 6 186 227 108 374 380 32 265 31 371 340 30 146 154 75 329 43 258 247 275 218 296 170 144 356 235 342 10 48 95 325 40 249 274 27 390 19 105 341 70 277 100 153 137 79 166 118 121 65 13 228 16 267 301 360 85 52 18 88 140 115 5 208 297 306 81 11 58 54 57 193 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.57 11 0.3 12 0.09 13 0.09 14 0.54 15 0.12 16 0.36 17 0.2 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.72 27 -0.15 28 0.36 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.48 6 -0.3 7 -0.51 8 -0.56 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 3 3 4 26 anion 6 12 13 18 19 22 23 rings 6 15 20 21 24 25 27 rings 6 6 7 12 13 14 16 rings 28 0 0 0 0 0 0 0 1 1