9548882 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 51 52 53 54 55 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 8 35 9 36 16 49 21 55 21 7 8 11 24 9 12 25 10 26 10 27 28 29 13 30 31 15 32 14 33 34 17 37 38 16 39 18 40 21 41 42 19 43 44 20 45 46 22 47 48 23 50 51 52 53 54 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 6 7 8 11 24 1 1 7 6 12 9 25 2 1 8 1 10 6 26 2 1 9 2 7 10 27 1 1 16 3 18 15 40 2 1 12 7 32 15 39 16 2 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 51 52 53 54 55 -4.8142 -4.7713 1.1258 2.4391 2.1001 -3.0583 -2.6011 -3.8403 -3.8509 -4.4937 -1.9505 -1.4109 -1.1526 -0.061 -0.2809 0.9095 0.6605 2.1977 3.3984 4.6665 1.7908 5.885 7.1122 -3.7526 -2.4044 -3.1832 -3.6325 -4.255 -5.5846 -2.3976 -1.2619 -1.4776 -0.682 -1.8528 -5.4213 -5.5534 -0.505 0.666 -0.2047 0.7212 -0.046 1.0834 2.0312 2.4489 3.1462 3.6075 4.8921 4.4736 1.3214 6.0966 5.6726 7.9722 7.368 6.9421 3.1724 -0.4571 1.1729 3.5885 -5.1122 -4.6168 -0.3267 0.8047 0.4027 1.695 1.6039 -1.2196 1.5863 -1.9346 -2.889 1.7225 2.5084 -3.6218 1.6751 2.4454 1.5934 -4.4821 2.3769 1.4841 -0.9769 0.3833 0.7461 2.7298 2.5083 1.5177 -1.9752 -0.6427 2.0662 -1.2002 -2.5042 -0.7362 1.7509 -3.6245 -2.3184 1.2518 2.9464 -4.2649 -2.8932 0.7817 1.3268 2.8421 3.309 1.1554 0.7565 3.2142 3.2028 2.8177 2.0629 1.0517 0.6656 -5.6748 -1.9872 1.6245 1.2927 1.3572 -0.8329 -0.3235 0.6153 -1.4196 0.6673 -0.7232 -0.8692 0.1467 0.2218 -0.2703 0.8559 0.3828 0.8603 0.3433 -0.214 -0.3286 0.3427 -0.818 -0.924 0.2298 1.6098 -2.2266 0.9527 -1.2956 -0.6789 -1.5278 -1.4986 -0.8271 0.8835 0.8466 -1.2808 1.6224 -0.9531 -0.8622 1.8333 -0.6039 1.3958 1.5607 -0.2722 1.3538 -1.2052 0.4289 0.6519 -1.0114 2.169 -0.1291 -1.7988 -1.2754 0.0485 -1.6306 1.0285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B45200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.9597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18339651151838760302 11315181 36 16916794027870427712 12596602 18 12967142605528296628 13941206 138 18335419127436279638 14251740 79 18127692840696415545 14251757 5 18121224448756388280 14866123 147 18124607632417619107 15322534 239 18412552024546645046 15927050 60 18413113870276953943 15961568 22 17907009574719694154 16719943 64 18338237180455203970 167882 2 18264763260494908365 17627616 140 18338237055500212886 17859628 97 18411423929383733472 20609170 114 17328006086372208792 21360443 120 18408046216836163486 23466295 7 17832156291646209922 23523788 1 17317085525365103979 3383291 50 18197496444619602642 4015057 19 17344907636251332112 5265222 85 18264218074405436900 5282940 2 18340481175690904655 5385378 56 18339375062930724617 57307002 29 18117567438643981796 9709674 26 17695902615492866112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 11.83 6.53 1.32 14.99 12.99 0.14 -11.1 4.87 6.33 -2.01 -1.05 -0.02 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.265 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 148 117 345 107 244 157 46 118 160 197 178 111 126 271 344 122 227 113 180 145 315 171 39 190 21 209 154 192 258 185 86 136 75 348 306 182 252 206 289 321 294 311 32 245 308 246 317 147 251 2 204 337 249 202 62 362 50 232 188 67 300 223 56 377 238 259 7 172 125 291 156 262 225 155 119 219 220 121 284 285 299 366 177 23 230 175 19 132 354 84 48 115 99 240 3 339 356 307 290 150 324 98 58 212 187 371 255 70 272 208 373 341 102 347 90 326 331 166 131 195 292 332 279 14 16 278 283 89 28 319 144 71 31 312 108 134 334 286 26 176 265 152 198 368 273 73 109 51 250 143 353 93 269 196 124 69 276 78 179 301 213 231 79 350 369 297 120 257 248 100 270 27 141 287 200 360 173 114 36 129 59 22 275 268 216 277 138 57 222 35 351 303 181 5 9 94 267 239 61 167 346 318 229 42 184 235 25 91 169 133 304 82 65 329 338 215 352 264 104 358 247 295 237 274 164 260 193 33 365 158 323 189 363 162 316 376 38 110 55 357 53 370 106 128 139 96 123 361 43 97 374 87 194 309 211 54 263 224 217 328 168 47 210 364 236 130 4 201 253 322 15 146 135 95 68 205 161 66 221 140 76 52 64 314 174 83 325 24 74 226 254 214 183 12 101 163 256 243 10 80 281 37 105 349 63 359 11 261 170 40 293 333 116 191 242 20 335 137 34 342 44 13 203 207 375 153 30 343 45 367 6 142 280 228 340 88 85 41 330 17 282 327 234 8 218 18 310 60 112 186 313 266 149 288 241 199 151 298 355 336 159 49 302 233 103 320 72 165 372 29 92 296 305 77 81 127 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.68 12 -0.29 15 -0.29 16 0.42 17 0.06 2 -0.68 21 0.66 3 -0.68 32 0.15 35 0.4 36 0.4 39 0.15 4 -0.65 49 0.4 5 -0.57 55 0.5 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 4 11 13 14 17 hydrophobe 4 18 19 20 22 hydrophobe 5 6 7 8 9 10 rings 23 5 5 0 1 1 0 0 1 1