20843328 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 8 8 8 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 18 20 20 20 21 21 21 4 7 19 49 19 7 10 22 6 8 23 24 9 25 26 13 11 27 28 12 29 30 16 31 32 14 33 34 15 35 36 17 37 19 38 39 17 40 18 41 42 20 43 21 44 45 46 47 48 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 1 10 7 22 2 1 7 1 4 13 17 37 1 1 15 12 40 17 13 42 1 1 16 10 41 18 20 43 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 -5.4291 8.2339 6.8618 -4.9509 2.5135 1.5244 -4.23 3.8192 0.2131 -4.7867 4.7988 -0.7764 -3.1747 6.1202 -2.0139 -3.4021 -3.091 -2.6114 7.0825 -3.0026 -3.6986 -5.375 2.7442 2.0377 1.2965 1.9968 4.3008 3.5898 -0.2682 0.4555 -5.1447 -5.4686 4.3341 4.9904 -0.2855 -1.0138 -2.3365 5.9368 6.5962 -2.0184 -3.0392 -3.9431 -1.6359 -3.6208 -2.0885 -3.9326 -3.0616 -4.6368 8.8526 0.5807 -1.1987 -1.731 -0.2357 1.0717 2.085 0.7709 0.9729 2.1742 -1.6712 -0.0577 3.2375 1.5367 -0.0907 3.3219 -2.2051 2.5431 -2.7733 -1.0931 -2.9523 -4.2859 0.0066 1.3465 0.0838 1.8179 3.0746 1.9584 0.7128 1.1882 2.378 -1.9438 -2.2004 -1.0516 0.1751 4.219 3.084 1.3801 -0.3641 0.8953 4.0466 -2.1263 2.6659 -3.1443 -2.1281 -2.9208 -4.4148 -5.1221 -4.348 -1.8455 -0.0554 0.7584 -0.9712 1.1167 -0.3494 0.2324 0.4741 0.4468 -0.5593 0.9018 -0.1242 -0.0697 0.2949 0.638 -0.9169 1.1836 -0.7371 0.2612 0.0505 -1.1758 -1.3994 2.0832 -1.3859 -0.3819 1.2714 0.2552 0.4645 1.4874 -0.543 -1.6109 -0.0957 1.5813 -0.1038 -1.1794 -0.1058 0.9889 0.9648 1.6829 0.6056 -1.7267 2.2053 -1.4003 0.5642 -1.5457 -1.7816 -2.461 -1.0915 -0.8381 0.3571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013E0B4000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.4858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17696185186377275879 11069576 57 17329137491703340373 11135609 99 18408886223020680940 11524674 6 17846214432438662013 12174731 88 18338234967993411959 14178184 131 18343014476742156798 20621476 51 17912363436015711919 21054139 6 17604152528569122456 21585480 29 17984689276414826208 22864921 47 17896019002748604978 229767 44 18272374212604543063 397830 11 18271512187974351992 437795 96 18272377412650805518 445580 160 18410015390954303102 56633871 153 18268998755558199547 6138700 20 18335138713959725115 8863177 126 18412823608182095864 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 18.85 5.02 1.14 44.75 1.56 0.1 14.08 -3.15 -6.78 2.15 -0.94 0.66 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 796.486 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 121 31 99 204 156 151 4 51 136 153 234 289 159 107 89 227 203 344 184 82 37 269 224 54 357 265 49 188 8 211 383 53 158 141 33 363 175 262 297 299 114 377 132 160 71 231 243 143 279 232 134 41 39 172 109 253 113 222 290 313 12 213 48 316 201 230 374 104 372 116 308 152 207 178 22 368 146 249 238 110 44 373 118 19 354 62 149 21 322 140 254 233 261 157 214 296 16 194 2 282 86 183 285 24 100 32 286 124 306 303 349 161 57 187 137 353 257 336 212 5 342 72 248 260 96 317 274 164 126 90 36 50 219 347 133 14 46 205 272 17 367 256 66 179 369 30 355 196 106 371 305 192 310 174 28 350 87 6 215 93 165 304 74 193 63 138 339 210 242 117 229 115 170 293 84 331 356 209 328 35 23 52 240 381 241 155 385 64 85 298 266 10 26 173 376 79 281 330 324 34 375 190 144 225 361 103 366 1 47 27 150 111 294 378 237 145 67 55 226 81 199 283 216 59 245 309 362 11 119 77 263 191 380 92 166 95 311 80 335 154 18 351 288 128 97 389 329 295 123 220 236 223 320 358 246 108 147 278 75 280 365 38 171 122 25 341 125 228 127 197 247 15 270 105 379 386 181 206 20 7 148 56 390 340 352 176 65 345 364 198 13 251 73 346 382 163 334 142 287 202 217 169 94 91 337 273 168 167 292 98 250 267 239 321 338 162 208 348 252 177 277 244 43 61 333 314 343 83 301 139 68 195 42 58 359 264 69 326 302 131 102 268 120 182 255 218 185 258 101 60 284 186 189 387 200 29 291 370 315 300 70 88 323 327 312 180 129 388 112 392 318 259 325 271 332 391 319 235 276 130 9 384 360 40 45 76 221 275 135 78 307 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.22 10 0.23 12 0.14 13 -0.15 14 0.06 15 -0.29 16 -0.29 17 -0.15 18 -0.29 19 0.66 2 -0.65 20 0.14 22 0.1 3 -0.57 37 0.15 4 -0.01 40 0.15 41 0.15 42 0.15 43 0.15 49 0.5 7 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 19 anion 21 1 1 0 3 3 0 0 1 1