5957 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 3 3 3 3 4 4 5 5 6 6 7 9 12 14 15 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 27 28 29 31 7 8 9 10 8 11 12 13 11 14 15 16 24 25 22 38 23 39 26 44 45 46 47 24 27 28 28 29 27 31 30 31 30 42 43 23 24 32 25 33 34 26 35 36 37 29 40 30 41 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 22 5 24 23 32 2 1 23 6 22 25 33 1 1 24 4 17 22 34 1 1 25 4 23 26 35 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 2.4265 3.9689 2.2747 -1.0178 -4.3652 -2.5758 1.3208 3.7219 2.8767 1.9724 2.7556 3.5653 5.3343 1.7777 0.8978 3.3046 -2.6388 -3.6007 -0.7069 -0.682 -2.3836 -2.9897 -2.123 -2.4294 -0.7601 0.0836 -1.841 -3.6828 -2.4541 -1.8319 -0.1981 -2.8499 -2.1212 -2.8607 -0.1966 -0.4109 0.2771 -4.4943 -3.4307 -4.4692 0.7256 -3.2418 -1.913 2.3128 4.2015 1.5146 0.4457 -1.6857 0.2041 1.303 -1.3778 -2.3641 -3.9668 -1.9591 -1.149 -3.1624 -0.782 0.2051 1.383 0.3384 2.534 0.6865 1.6552 0.2831 2.2916 0.6511 2.9223 4.5242 -2.1242 -3.3336 -1.1072 -2.7011 -2.5627 1.032 1.0847 2.2726 3.2377 1.6671 -1.7973 -4.0831 -1.2132 -3.2397 -1.9406 -3.5479 -2.5765 -4.3847 0.7349 1.4585 4.7619 5.208 -3.6443 1.6396 3.3749 1.1452 -1.6031 0.0446 2.1955 0.9927 0.1309 1.4015 -0.4537 -0.8007 -2.087 -2.7124 1.1116 -0.9853 0.6516 1.2735 2.7749 3.2283 0.4989 0.3624 -0.9276 -1.8204 -1.3048 -0.0859 0.2049 0.8967 0.4686 -0.7909 -0.3205 0.8822 -0.3915 -1.1771 -1.658 -1.1228 -0.5917 1.8999 1.2389 -1.5424 -1.2272 1.0706 1.2014 1.5371 -2.1836 -0.8261 -1.8817 -2.7289 -1.6863 1.7047 3.5146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000174500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -7.7923 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107.256 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18267875973322899545 11370993 70 18118967983875308820 12553582 1 17974040463134014639 12633257 1 18413105039686543552 12788726 201 18041292061449606156 13402501 40 18272371966631441986 14081887 123 18409459063228613838 14251757 17 18123759647285996380 15840311 113 17630916905401472395 20600515 1 17536280946373830803 23536364 44 16973667048516708782 23557571 272 18336545018542457451 23559900 14 18196095666700320797 238 59 17559368332704542436 3052486 1 18187368735383239687 3187 122 18192423293536770891 35225 105 17389064972393841836 3524813 1 18049737225531688431 484985 159 16452283273363537266 508706 21 18411419497062120486 57091435 65 17255691213878085379 81228 2 18336272331369404483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.31 7.42 5.05 2.35 4.59 0.25 -0.75 -0.25 -1.26 -4.47 1.23 2.35 -0.89 3.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 363 371 150 186 228 353 202 110 165 23 99 344 38 131 303 112 182 48 244 101 62 92 18 367 316 216 127 121 358 52 111 125 74 355 330 19 124 373 236 290 169 276 302 340 222 181 130 288 297 280 60 178 86 376 374 278 337 76 163 378 180 283 22 122 95 106 263 192 343 152 145 80 20 53 309 251 34 218 123 67 174 49 128 69 120 257 266 370 313 305 33 328 144 347 107 15 226 304 291 345 254 235 385 109 190 348 284 281 66 41 55 279 30 229 300 248 327 155 133 167 47 187 252 308 98 239 57 94 245 237 306 156 40 204 197 282 25 65 372 200 116 196 250 88 149 142 213 223 369 231 170 72 264 126 232 289 93 151 366 5 269 238 29 114 138 58 45 43 346 388 359 17 157 89 220 224 335 7 176 97 286 311 6 392 9 177 147 331 134 90 338 271 324 158 312 352 319 4 307 162 84 205 132 261 242 28 75 221 26 315 323 141 143 193 172 364 27 77 36 377 161 285 104 240 203 267 393 46 379 241 63 135 265 137 349 386 12 61 198 35 194 119 159 209 103 3 191 217 146 129 294 391 50 199 356 160 354 292 44 351 360 56 256 81 260 336 255 341 381 70 8 115 73 21 184 233 14 166 10 310 243 287 320 183 54 39 299 219 274 71 277 140 332 230 2 227 362 105 339 175 37 208 334 31 42 108 273 298 296 342 85 321 82 24 380 249 64 195 91 375 51 148 211 357 270 390 136 272 325 259 214 13 322 275 225 301 382 102 246 117 32 247 16 295 333 96 361 368 79 234 383 389 118 113 384 164 201 59 215 262 387 268 78 139 185 206 168 189 100 258 83 154 350 68 293 318 87 153 179 207 326 173 210 314 212 11 171 317 188 253 394 329 365 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 1.51 10 -0.7 11 -0.54 12 -0.77 13 -0.7 14 -0.77 15 -0.77 16 -0.7 17 0.05 18 -0.57 19 -0.57 2 1.51 20 -0.62 21 -0.9 22 0.28 23 0.28 24 0.54 25 0.28 26 0.28 27 0.11 28 0.04 29 0.23 3 1.51 30 0.41 31 0.47 38 0.4 39 0.4 4 -0.56 40 0.15 41 0.15 42 0.4 43 0.4 44 0.5 45 0.5 46 0.5 47 0.5 5 -0.68 6 -0.68 7 -0.55 8 -0.54 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 21 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 21 cation 1 21 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 3 17 18 28 cation 3 17 19 27 cation 3 19 20 31 cation 4 3 14 15 16 anion 5 17 18 27 28 29 rings 5 4 22 23 24 25 rings 6 19 20 27 29 30 31 rings 31 4 4 0 0 0 0 0 1 3