2157664 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 17 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 20 3 4 8 13 19 10 11 12 19 25 41 9 11 10 14 15 31 16 32 33 19 34 35 17 36 18 37 20 21 18 38 39 22 23 40 24 42 24 43 44 26 27 28 45 29 46 30 47 30 48 49 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 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 45 46 47 48 49 1.7415 -3.2466 -4.6135 -2.8959 -0.8745 -0.7113 -0.5213 -2.2654 -2.3349 -1.3495 -1.2579 0.3797 -2.7467 -3.1441 -1.1318 1.7131 -2.9379 -1.9466 -1.2805 2.3894 2.2533 3.624 3.4878 4.1731 0.8824 1.4634 1.6455 2.8469 3.0289 3.6296 -0.918 0.2503 0.2786 -3.3421 -3.006 -3.9208 -0.3844 -3.5595 -1.8078 1.7522 -1.0133 4.1707 3.918 5.1364 0.8629 1.2569 3.314 3.64 4.7067 0.2078 -1.2407 -0.8206 -1.7848 -3.7105 1.6908 -1.9327 0.1297 1.0247 1.9947 0.5656 2.4412 -2.4281 1.103 3.0431 1.9335 2.1463 3.1003 -2.7866 0.9288 2.5007 0.4846 2.0562 1.0482 -1.941 -1.0047 -2.8854 -1.013 -2.8936 -1.9574 0.1763 3.4996 2.4084 -3.332 -2.0351 0.3693 3.8088 2.2121 3.9054 3.3003 -1.2178 -0.3002 2.4983 0.7056 -0.2639 -3.6399 -0.2871 -3.6278 -1.9643 -3.2317 -1.0086 -0.7193 -2.3172 -0.5674 -1.0167 0.9249 -0.7434 0.3607 0.1647 -1.5728 -1.6005 0.2263 1.5116 1.0658 -1.1223 2.4215 2.2001 0.1292 -1.8037 0.0261 -1.33 0.4997 -0.1783 1.1046 1.9439 0.438 2.1215 0.6158 1.4575 -2.5204 -1.3438 -2.6908 0.0617 1.2134 1.7057 0.8986 3.3106 2.9172 0.5594 1.4557 -1.8466 1.3935 0.1881 2.4645 -0.2295 2.7806 0.0986 1.5963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0020EC6000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18334292097810444428 11578080 2 11489571974626169373 12035759 4 18336265755278400747 12156800 1 17843142323572520038 12422481 6 17391026591727954368 12539773 59 17984672602919273247 12592029 89 17531526607014616839 12596599 1 18196078950829678630 12597179 24 16468939031899333881 12788726 201 18130792282597747009 13122387 1 17900810566420723258 131258 38 15882978486094135042 133893 2 17603875463821886220 1361 2 17038924167569069613 14068700 675 17981286132770311078 14787075 74 17766548428221824268 14955137 171 17761235222979683498 20600515 1 17831298676523911052 20775438 99 15534167291765016102 20905425 154 18260540156512629470 23419403 2 15886492250378189727 238 59 17168421653353363596 2818148 4 18043554766375614514 35225 105 17845942810011537145 392239 28 17911509115201563440 463206 1 18041271162101742296 469060 322 16807872093843343987 513532 50 17485630865488718919 539174 4 18188220813913437984 57527452 28 17607221423977073408 57527585 103 17386300903331097034 6287921 2 18197500614768940586 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.54 6.74 4.47 2.58 0.71 1.39 0.54 0.3 -0.67 -0.21 -1.11 0.07 -0.67 -3.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1287.993 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 61 289 96 177 278 88 243 84 246 142 262 211 381 390 271 342 259 135 20 60 304 52 209 218 286 276 274 23 312 194 321 350 280 117 341 319 383 201 267 16 384 163 204 349 175 104 2 62 197 58 234 223 245 398 249 120 281 162 113 268 164 212 156 144 372 378 295 178 252 5 221 344 293 273 86 225 153 261 371 393 346 75 217 397 166 360 182 169 244 357 93 90 339 152 77 367 308 103 198 402 287 171 302 74 183 184 141 59 238 148 395 189 388 114 196 125 327 317 7 157 307 47 138 160 168 51 26 369 109 130 108 355 190 216 154 387 251 365 392 292 406 70 57 358 294 310 377 410 347 303 343 44 408 229 340 46 143 136 282 394 235 224 241 95 176 240 239 227 170 147 3 185 14 187 126 334 285 389 92 409 100 181 131 167 316 233 18 379 247 66 65 256 386 83 298 6 296 165 78 318 82 272 362 39 277 375 230 404 356 290 129 299 330 373 364 361 72 351 405 191 338 33 399 101 266 236 385 115 353 407 122 214 311 91 380 53 354 25 264 17 132 265 155 8 151 112 21 315 301 24 283 203 329 322 359 42 231 19 192 89 332 270 71 12 80 85 102 118 38 403 150 237 106 275 324 352 328 31 391 188 258 242 326 396 179 309 45 13 127 128 116 254 370 206 411 139 180 79 10 305 314 366 323 133 32 81 149 105 269 193 28 284 99 279 333 110 27 228 48 401 219 55 248 202 145 29 107 291 260 313 11 137 336 173 257 215 376 73 146 34 54 172 64 306 161 49 134 368 205 186 297 4 111 94 374 124 210 220 140 56 67 159 119 22 413 200 348 40 98 226 345 382 222 253 76 208 207 300 331 199 30 213 174 195 69 337 325 320 35 123 363 288 63 250 97 232 400 68 335 50 15 255 158 121 263 412 9 36 41 87 43 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 -0.15 11 -0.3 12 0.4 13 0.17 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.57 2 1.26 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 0.05 7 -0.55 8 -0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 6 8 9 10 11 rings 6 16 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings 6 9 10 14 15 17 18 rings 30 0 0 0 0 0 0 0 1 2