62097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 5.9106 0.9044 -0.4813 -1.251 -3.5085 -3.5523 -2.6184 -4.4931 -0.2933 1.9906 3.1995 4.1929 -3.1518 -4.5231 -3.8845 -2.5517 -2.9706 -2.6571 -4.1716 -4.5102 -5.5147 -0.9681 1.7329 2.1584 1.6366 -0.3647 -1.919 -0.4425 -0.1297 1.375 -0.8801 2.0877 -0.9968 -0.8417 -0.076 0.5512 -0.3006 -0.5417 1.5551 1.8105 -0.7299 -1.9535 1.9527 3.161 1.7062 0.3224 -0.7292 -1.9031 -0.3768 -0.2037 0.7653 -0.8518 0.0799 -0.1955 -0.9053 0.7634 -0.0214 0.5985 0.2969 0.0505 1.1033 0.0205 -1.2246 -0.0956 -1.9313 -0.6898 1.801 0.5499 0.6673 -1.4571 1.6577 0.3835 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F29100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.4164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18411985758424666744 10753850 27 10087633780566491741 10803635 8 16774079596470132212 11046707 91 8790887384485448332 11159736 12 9295287235795249296 12346645 44 18335697209283370403 12555020 224 13110965327236328268 13897977 58 18412825794072211173 14123255 352 18410571773249003941 14123260 362 18272377468168238537 1420 369 8358255960251955928 15501527 16 18411985766777289584 17959699 21 18342458196893863248 200 152 12319743570191357854 20112054 13 18186524280388076665 20621476 91 14563105791521888049 20645477 56 17989490744666444023 20645477 70 16630541617755444390 20671657 53 9511160968221559547 20828058 44 11674871186995649508 22485316 2 9367349240727556566 23402655 69 18202562874067488156 23403322 49 9871747996635794949 23500284 214 18187646929215757426 270888 7 18410575046172657193 32948 21 17775287145297508180 49783359 22 7853580101949513380 5104073 3 17677324043976581976 633830 44 18338513041166198358 7062679 6 18410579496127898116 76465 3 9367343725999909608 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 242.17 12.53 1.96 0.89 11.41 0.69 -0.05 10.07 -0.42 -1.34 0.34 -0.21 -0.03 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 430.063 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 220 360 231 125 162 331 8 308 100 375 353 7 106 172 295 141 343 249 214 329 321 212 299 224 342 222 73 327 368 197 235 171 104 90 372 186 75 142 383 386 38 365 177 174 159 341 29 182 247 24 180 289 324 198 66 233 124 251 216 215 270 207 22 371 362 58 166 294 373 178 283 334 91 376 123 378 206 48 135 382 311 5 200 323 261 190 133 315 369 287 260 36 65 253 259 97 175 379 263 70 267 380 46 268 228 34 208 281 72 301 26 339 153 304 165 352 54 232 320 157 346 16 313 42 325 275 242 40 271 187 355 158 163 126 21 351 349 217 364 164 306 381 202 236 319 225 312 309 160 258 114 227 265 296 254 181 234 188 199 322 30 374 95 388 18 257 184 358 318 64 285 357 272 316 119 204 354 105 71 167 96 255 348 193 244 361 83 27 286 56 226 274 337 112 191 291 61 11 148 293 317 279 117 363 195 219 99 78 6 23 359 161 121 240 300 120 59 223 89 326 213 201 237 109 221 9 192 266 136 218 47 32 333 210 330 118 366 53 269 115 356 151 189 336 12 173 276 303 377 298 248 132 154 138 243 49 110 305 332 314 137 10 79 230 87 20 145 282 152 252 86 345 52 290 122 246 44 170 209 385 103 74 2 19 273 94 239 84 185 68 25 278 127 335 277 39 155 169 82 77 168 17 384 370 62 111 179 338 340 262 131 13 229 129 134 146 98 102 387 28 45 76 328 302 367 183 297 50 238 88 80 211 288 344 37 150 347 241 81 130 350 245 67 31 14 55 284 280 149 250 176 205 43 69 63 101 143 140 144 292 85 203 310 256 35 93 41 307 116 156 15 194 113 264 92 33 139 147 60 51 3 57 196 4 107 128 108 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.01 10 0.48 11 -0.2 12 0.01 2 -0.43 22 0.37 3 -0.57 4 -0.73 7 0.3 9 0.78 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 3 acceptor 1 4 donor 1 8 hydrophobe 12 0 0 0 0 0 0 0 1 2