1102 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 7 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 5 7 19 9 26 27 10 28 29 5 6 11 12 13 14 9 15 16 8 17 18 10 20 21 22 23 24 25 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 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 -0.6319 5.5892 -5.5584 1.818 0.5847 3.1069 -1.8149 -3.1075 4.3794 -4.3656 1.8089 1.8013 0.6096 0.6105 3.1218 3.0997 -1.8024 -1.816 -0.6483 -3.1166 -3.1207 4.3813 4.4032 -4.3832 -4.3713 5.5755 5.5958 -5.5763 -6.3875 -0.3844 0.3086 -0.3239 -0.484 0.4191 0.3444 0.4644 -0.3547 -0.505 0.5156 -1.1265 -1.1439 1.074 1.0545 0.9958 1.0036 1.1026 1.1228 -0.9841 -1.0073 -1.0126 -1.15 -1.162 1.1527 1.1688 0.929 0.9179 -0.916 0.2664 -0.0183 0.0235 0.0223 -0.0209 -0.0145 -0.0079 -0.0019 0.0028 0.014 0.001 -0.9103 0.8556 -0.8941 0.879 -0.8912 0.8698 0.8901 -0.8795 -0.8427 0.886 -0.8765 0.8995 -0.8623 -0.8899 0.88 0.8323 -0.7939 -0.8071 -0.0304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000044E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -10.7224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575080368111622 14123238 8 18410575080368118132 15501527 16 18339081480763082873 17834072 33 18272087244374612476 17834076 25 18410575084673641410 20645477 70 18200315407992388726 20719005 15 18410575080368124613 20767249 13 18410011030913638027 22485316 2 18409727356998347194 23402539 116 18408598163225862429 366044 4 18333450945434772507 42788 4 18410855456049537280 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 190.85 12.66 0.77 0.59 0.22 0.01 0 -0.15 -0.14 0 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 333.254 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 122.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 279 332 140 50 132 322 331 187 2 232 63 240 15 351 259 136 315 40 209 224 95 101 81 231 254 3 329 325 109 10 233 324 359 290 92 13 362 6 346 145 342 44 253 298 221 83 20 333 285 4 170 339 48 318 228 7 234 103 12 304 14 249 21 319 77 302 238 273 326 125 74 269 155 5 263 286 116 356 25 91 166 11 262 320 60 246 225 343 291 258 159 8 350 218 191 256 241 357 196 237 129 34 363 168 244 216 235 316 139 314 330 24 276 56 307 223 275 153 247 69 222 226 28 214 68 124 102 293 82 66 177 250 201 323 105 270 138 27 354 341 86 300 113 62 104 210 207 338 213 299 49 281 175 229 200 93 288 111 80 345 71 32 327 309 292 26 220 150 108 122 301 85 257 112 42 328 84 312 30 236 274 203 190 171 154 295 205 78 142 18 188 242 278 87 35 88 151 355 317 335 135 16 360 243 160 96 59 334 148 147 117 131 100 73 127 321 126 97 19 99 361 134 70 211 120 313 344 215 23 347 277 252 55 271 33 353 272 217 76 305 227 261 36 64 137 264 184 245 58 267 57 9 133 284 72 337 192 165 130 118 287 89 349 41 283 194 297 265 29 260 230 311 174 163 348 198 251 182 107 358 289 176 51 352 268 266 204 119 239 106 37 248 146 22 164 336 53 186 121 45 306 128 193 79 162 340 149 308 282 183 206 65 115 94 181 38 255 167 61 52 67 161 152 98 195 310 75 303 202 114 144 46 47 110 17 169 54 208 294 157 43 90 39 219 143 185 31 180 172 280 123 158 296 178 199 189 197 179 141 173 156 212 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 12 1 -0.9 10 0.27 19 0.36 2 -0.99 26 0.36 27 0.36 28 0.36 29 0.36 3 -0.99 5 0.27 7 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 10 0 0 0 0 0 0 0 1 1