208 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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 7 8 9 10 13 15 11 24 12 25 14 26 15 27 16 28 29 12 13 17 14 18 16 19 15 20 21 22 23 1 1 1 2 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 11 3 12 13 17 3 1 12 4 11 14 18 3 1 13 2 11 16 19 3 1 14 5 12 15 20 3 1 15 2 6 14 21 3 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 3.3264 -0.811 -0.0352 -2.2691 -4.1078 -2.7488 1.7964 3.3763 4.1546 3.8025 -0.5458 -2.0539 -0.2326 -2.6869 -2.2344 1.2694 -0.0646 -2.537 -0.6295 -2.4479 -2.6396 1.7574 1.4615 -0.4589 -1.8445 -4.3395 -2.6996 4.198 5.1347 -0.1374 -1.3776 2.1454 2.2701 0.0147 -2.4674 -0.6034 1.362 -1.0033 -0.275 1.03 1.1964 -0.2577 -0.0803 -1.311 -0.5055 1.0341 1.4907 -0.2073 -0.1817 -1.3206 0.2893 -1.4596 2.1541 3.0615 0.112 -2.3233 1.8878 -0.9681 0.4658 -0.3295 -0.9618 0.8684 0.4071 0.3786 0.2107 -0.1378 -0.6202 1.8824 -0.2364 -0.0488 -1.002 0.5045 -0.2812 -1.0998 0.7489 -0.9886 -2.0247 1.5699 -1.2996 -1.6718 -1.6021 -1.837 0.495 -0.5323 1.3383 -0.0352 -0.6074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000D000000022 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 1.3067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.146 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18342168968872883386 11578080 2 17387111230346996172 12119455 92 17131549449269137255 12251169 10 18411417297927789480 12382932 28 18412268354213696895 12824470 246 17459465739911566003 12932764 1 17603863369557984044 13764800 53 17917990555557573408 15219456 202 17845661322102503798 15375462 189 17821729472113127410 16945 1 18339663173768544207 18175812 5 18060422421443548054 200 152 15647047149627443690 20361792 2 16515402962948655942 20528008 55 18343862203989702159 20871998 184 18201723980870838455 21650355 55 18335974337520757193 22445834 79 18041556936557254162 232386 152 18261122905975044055 23402539 116 18343577426768671135 23419403 2 17766520880701994925 23557571 272 17702961351758003295 23559900 14 18270970046488425142 27216 239 17702641355045262424 2748010 2 17905630817080843343 5902787 121 18188493613066799159 7097593 13 18044080264546329626 75552 356 18410577283929064071 90316 7 18114738222905009596 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 280.3 6.9 2 1.09 4.5 0.29 0.18 -1.03 2.2 -1.48 0 0.74 0.03 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 547.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 34 293 14 348 20 241 297 205 198 356 1 365 4 349 363 306 75 253 344 105 346 345 260 176 359 284 338 250 315 114 317 5 193 94 13 343 319 316 115 11 88 361 135 168 7 323 354 246 308 62 318 355 99 90 350 140 364 273 328 309 60 148 351 300 314 24 194 362 100 282 270 322 63 329 326 204 215 137 52 156 33 366 162 301 131 292 281 268 192 150 19 130 299 79 304 27 243 199 160 303 78 54 85 254 3 104 313 123 332 213 289 239 211 232 203 217 186 298 267 43 296 143 347 333 238 102 264 183 324 337 159 325 158 235 279 182 358 157 49 51 291 8 174 59 257 321 327 212 53 170 280 274 81 177 258 127 340 222 262 121 189 126 172 228 55 116 220 357 352 237 10 76 134 119 249 136 87 236 12 230 23 223 200 69 133 360 144 295 154 71 294 163 334 41 166 128 197 302 353 141 73 206 278 132 307 145 229 117 216 275 142 231 111 169 214 266 124 21 122 336 271 103 312 149 251 125 272 110 84 261 208 259 164 195 82 139 342 96 269 108 171 227 207 201 35 161 151 42 98 18 129 17 341 167 190 16 165 6 248 93 97 288 320 335 57 339 242 28 256 277 113 283 255 234 38 290 245 178 330 184 32 240 48 305 30 180 95 118 218 25 153 138 92 331 61 89 47 40 263 179 226 109 112 285 210 181 252 155 310 286 311 265 276 26 191 44 15 37 36 185 91 107 83 221 175 287 196 187 152 188 68 202 106 39 77 45 147 66 244 233 2 173 72 67 80 219 225 46 101 86 209 29 120 50 58 74 31 64 146 56 22 247 9 65 70 224 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 2 -0.56 24 0.4 25 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 -0.55 8 -0.77 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 2 11 12 13 14 15 rings 16 5 0 5 0 0 0 0 1 1