5281873 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 17 9 9 9 8 8 8 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 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1 1 1 1 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 9 11 14 32 3 1 11 9 10 15 33 3 1 17 5 19 20 41 3 1 14 10 40 16 1 18 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 50 3.4119 5.3582 5.3908 4.1594 -1.2689 -1.1536 -2.5129 -3.546 1.5844 1.4069 0.8413 0.7889 2.9582 2.5317 -0.6344 3.4531 -2.7014 4.5781 -3.2701 -3.1704 -2.6173 -4.4551 -3.1497 -4.9873 -4.3346 -1.1401 -0.5911 -0.3533 0.7916 1.0295 1.602 0.7328 1.3344 1.3755 0.5113 -0.1282 2.9135 3.5785 3.4745 2.6258 -2.9889 -1.7138 -4.9752 -5.9101 -4.7538 -1.2019 -0.7973 1.2377 1.6606 2.6782 0.3349 1.353 -0.3319 1.4097 -1.694 -3.9975 2.9393 -3.1841 -2.8367 -1.4991 -2.7285 -3.1785 -3.4182 -0.842 -2.8939 -0.0408 -1.7558 0.594 -0.3773 -2.5603 0.6487 -0.114 1.9379 1.1753 2.2013 3.0415 2.9321 3.2505 3.0351 3.3535 3.2457 -0.8044 -3.1238 -2.9887 -4.238 -2.5868 -4.4884 -2.9397 -3.3324 -1.0134 -2.2514 0.4321 -0.9041 1.3805 3.2037 2.7912 3.334 2.9556 3.518 3.3302 -1.6501 -0.0245 1.3601 1.7908 0.5318 0.7012 -0.7932 -1.5013 -0.7038 -0.0473 0.5891 -1.9195 -0.716 0.6014 0.6149 0.0419 0.549 0.7882 0.5532 -0.5976 -0.1302 1.2402 -0.1266 1.2438 0.5605 -0.6424 0.6225 -1.7605 0.7743 -1.6087 -0.3412 -0.539 1.4727 -2.8255 -1.9155 -2.0112 -0.9489 -1.4812 0.2463 1.6731 1.4864 -0.695 1.7754 1.7785 0.5673 1.5094 -2.7478 1.7614 -2.4771 -0.2219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050985100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.599 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18335151924925940630 10675989 125 14740690474298351895 10721379 63 14963319532908876030 11112241 14 17559652066629070193 11513181 2 18057617662134181134 12422481 6 18337103463206768856 12553582 1 18335147492024033069 13122387 1 16319778614074870924 13140716 1 18265902543277200329 13402501 40 18337954489216804360 13561361 72 18335698279020026888 14117953 113 18262520264931819596 15297060 5 18198646452589308120 15840311 113 17555471531249336401 19930381 70 18120097187102469305 20764821 26 18119822545060075989 21796203 349 17827118174443859368 22113638 7 18335143119599613045 23536364 44 16902449472719927294 23559900 14 17757834429014218180 238918 7 18270952463171844330 25265897 201 17416715525337943423 3027735 51 17979068620661257471 35225 105 17541089866794712575 463206 1 18267870673728745361 474144 1 17605575416336595964 59755656 215 18268716000733910902 6287921 2 18341336694589854793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.43 9.11 6.06 1.52 1.81 0.84 0.37 -1.57 -3.19 -0.46 1.91 0.57 -0.19 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.302 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 228 79 95 175 113 235 209 236 108 285 35 143 8 233 157 47 340 153 125 213 41 251 136 154 166 66 105 250 40 37 200 188 131 138 97 303 222 232 102 261 71 211 227 83 328 128 114 291 293 87 130 101 224 309 115 70 142 2 318 242 225 205 68 344 169 56 133 91 258 22 65 73 276 289 226 310 170 7 139 45 174 93 354 327 196 286 168 198 206 204 353 135 90 144 283 99 6 38 352 238 218 341 260 25 323 124 24 292 319 13 156 112 316 240 52 120 173 195 10 288 152 364 134 305 67 150 50 287 237 107 241 355 295 177 94 122 317 109 31 165 98 248 85 36 359 61 32 245 234 86 217 172 167 360 106 14 239 255 307 77 69 347 119 231 187 164 110 301 72 132 103 116 53 313 158 202 75 311 247 306 5 64 46 279 44 298 123 262 275 246 88 361 346 147 39 179 48 215 4 89 16 315 272 171 19 281 186 27 149 356 20 219 216 193 51 185 81 126 221 338 326 337 57 212 256 58 82 254 334 146 220 60 141 178 151 208 324 162 33 282 257 335 265 321 161 34 18 9 28 332 43 244 290 117 358 11 230 264 266 118 23 15 201 80 203 59 63 92 351 320 184 314 76 331 21 263 267 271 280 297 3 49 194 214 343 253 176 277 183 191 259 243 199 26 299 268 30 180 302 121 294 17 197 325 54 363 84 350 29 62 329 339 148 189 140 284 104 308 229 336 160 129 55 74 192 210 182 362 348 278 270 330 312 269 155 42 274 304 181 252 349 333 111 190 207 249 322 12 273 163 342 145 96 357 300 296 127 223 78 159 345 137 100 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.14 10 -0.06 11 -0.1 12 0.09 13 0.09 14 -0.19 15 0.72 17 0.62 18 1.16 19 -0.14 2 -0.34 20 0.36 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.1 33 0.1 4 -0.34 40 0.15 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 -0.43 50 0.15 6 -0.57 7 -0.17 8 -0.56 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 12 13 hydrophobe 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 31 3 0 3 1 1 0 0 1 1