70572326 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 17 9 9 9 8 8 8 8 8 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 8 -1 10 1 1 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 14 15 15 16 16 16 17 17 18 19 20 20 21 22 25 25 26 26 27 27 28 28 29 29 30 19 24 24 24 12 15 23 25 23 10 10 14 13 14 23 13 17 31 18 19 20 21 22 24 18 32 33 21 22 34 35 36 26 27 28 37 29 38 30 39 30 40 41 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 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 2.954 5.0188 6.2865 4.6068 1.6128 -1.8567 -3.4508 -4.0476 -4.6303 -3.7562 -1.747 0.3018 -0.4032 -2.3859 2.4416 4.1 -0.3371 -1.6809 3.1211 2.5912 3.9503 3.4205 -2.4521 4.9847 -2.4826 -3.5134 -2.0763 -4.1379 -2.7007 -3.7314 0.0763 0.2071 -2.1651 2.0777 4.4824 3.525 -3.8339 -1.2735 -4.9406 -2.3843 -4.2176 1.32 -1.8502 -1.4719 -2.8334 2.6867 -0.9805 -0.028 1.9548 2.686 2.3487 1.3239 2.597 1.4149 2.4151 1.6256 -0.5017 3.6883 3.5972 0.9105 1.2771 -0.1531 0.2136 0.0732 -1.6402 -2.2141 -2.6176 -3.042 -3.8491 -4.2736 -4.6772 0.5648 4.6116 4.4562 1.8301 -0.7149 -0.0404 -1.9767 -2.733 -4.1633 -4.9183 -5.6361 3.0187 -2.0765 -0.3509 -0.1814 0.6893 -0.2339 1.1758 -1.9215 0.0646 -0.7679 0.1987 0.3347 0.5612 -0.3904 0.365 -0.3472 -0.2543 -0.617 1.3512 -0.9773 0.9951 -1.3335 0.4532 -0.7283 -0.0355 -0.8843 1.0109 -0.6867 1.2085 0.3597 1.0408 -0.4332 -1.0751 -1.7595 1.7596 -2.3846 -1.7011 1.6748 -1.3475 2.0232 0.5136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434D92600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.2742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17613422360526755154 10928967 22 18334868237535118722 11421498 54 17756442808476824276 12293681 25 18197754782428005357 12422481 6 18127994077498566379 12549972 3 17846204566614161232 12553582 1 18117280469907915217 13402501 40 18200595774550467140 1361 87 17986691276815256422 13785724 45 18050022265943730027 14114206 34 17530684329114530352 14251757 5 18335995172739783198 14866123 147 18411141329642835299 15439362 3 16317238747011940188 15840311 113 12181254433435289837 17627616 140 17902788561879696295 17909252 39 17977386362594994337 1979834 28 17622722437404864266 19958102 18 18046062662383145788 20775438 99 17836324454507364861 20775530 9 18200319943235051898 21344244 181 18339903975774259885 21781051 124 18114190692517040881 22849339 104 18266193750570487942 23572383 38 18269817865312564522 3383291 50 18338797797856281555 44062 13 18410860957744693287 463206 1 18340484461298389308 508706 21 18411696569444255582 5309563 4 17833836345081486271 563151 248 17704075080466111285 563151 74 16629665392280895440 56633871 153 18340782532467017299 57307002 29 18187654561045498037 613672 6 17977650224069274323 6679774 75 17825379675162119619 70251023 43 17975702997861186859 9709674 26 18342726438411774372 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.11 11.13 6.19 1.63 6.39 1.6 -0.63 11.05 2.03 -7.11 0.64 1.5 0.04 2.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1226.197 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 213 235 206 267 275 329 192 66 35 312 193 334 256 239 183 185 205 325 321 242 54 241 255 198 167 163 249 147 317 310 15 22 149 295 60 83 207 227 169 266 113 63 154 269 276 44 155 196 50 195 111 244 120 247 309 16 152 316 171 153 343 180 335 301 223 2 265 128 197 134 18 170 225 144 228 344 220 52 39 337 277 297 95 141 331 4 21 323 102 300 302 282 201 216 57 129 287 326 248 127 101 264 74 131 124 229 58 336 47 199 293 311 314 98 38 164 143 226 200 5 221 320 161 313 71 175 230 168 327 202 166 160 20 48 165 80 182 87 237 36 273 219 106 281 119 283 140 236 157 345 56 138 42 108 118 322 234 188 26 75 64 142 298 81 99 238 123 68 29 145 278 158 105 6 215 67 285 224 263 246 94 109 306 245 299 209 103 251 211 279 135 173 82 189 172 53 292 76 86 332 187 7 204 288 210 319 254 342 146 85 46 19 178 62 34 162 31 250 32 252 257 28 203 43 90 212 274 73 77 289 341 133 208 110 40 92 291 112 330 72 115 88 232 190 340 3 280 286 191 132 303 126 222 13 315 151 184 156 45 9 259 96 231 268 107 8 125 78 100 261 307 121 308 27 55 117 270 137 116 114 328 93 37 262 346 176 23 186 148 61 272 305 304 65 69 41 194 97 11 318 130 30 260 14 177 91 79 253 174 324 243 240 104 24 233 294 284 217 139 333 290 59 17 338 33 218 25 339 159 10 271 89 12 150 258 70 49 51 179 181 122 84 296 136 214 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 0.91 11 0.09 12 0.08 13 -0.15 14 0.13 15 0.08 16 -0.14 17 -0.15 18 -0.15 19 0.18 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.63 24 1.16 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 5 -0.17 6 -0.23 7 -0.57 8 -0.52 9 -0.52 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 8 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 6 11 12 13 14 17 18 rings 6 15 16 19 20 21 22 rings 6 25 26 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 1