57673241 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 56 16 16 16 8 8 8 8 8 8 7 7 7 7 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 29 30 31 31 31 32 33 35 35 35 36 36 36 18 23 24 28 30 34 20 25 44 25 26 12 36 32 18 20 21 19 26 41 27 16 28 31 28 32 29 34 33 34 55 56 19 37 20 38 22 25 23 24 39 40 42 43 27 29 30 45 46 47 48 33 35 49 50 51 52 53 54 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 18 1 10 19 37 1 1 19 11 18 20 38 3 1 12 -1 8 27 26 29 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 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 56 0.0669 -4.492 6.1577 1.0097 -1.2277 -2.814 4.1046 7.396 -8.1932 0.0664 3.2805 6.2109 -6.6148 -6.4431 7.3868 -7.7956 8.7914 0.9076 1.9325 0.9888 -1.2303 -1.9256 -1.3634 -3.3401 -1.8642 4.2196 5.5322 -5.9948 6.0299 5.2059 -6.0935 -7.6286 -8.3086 7.5715 -9.6017 8.0727 1.2321 1.9793 -2.127 -1.0731 3.5564 -3.4949 -3.5374 -1.62 4.126 -5.1702 -5.9038 -6.8057 -10.342 -9.4414 -9.9827 7.4545 8.3238 8.9984 9.6515 8.8904 0.596 -0.2893 3.2579 -3.2255 -2.0452 -2.6251 0.5639 -1.1796 2.8364 -1.1095 -1.0752 -1.3445 -0.524 1.3726 1.2294 -0.151 2.9161 -0.0815 -1.2062 -2.0962 -0.9136 0.1649 1.1861 0.495 -1.9577 -0.2012 -0.2393 0.2463 1.005 1.9922 -1.7862 1.7969 0.9642 2.3868 1.4679 -2.4268 0.6654 -1.5667 1.4692 2.0921 -1.6422 1.58 0.1494 -2.7323 2.0377 -1.621 -2.491 -2.2694 1.5636 2.443 0.7728 -3.1836 -2.748 -2.3049 2.4337 3.8143 -2.3324 -1.1055 1.4237 0.1413 2.058 0.5161 -2.0599 0.4236 -0.6463 -0.2978 -0.5957 -0.3067 0.568 -0.8738 0.3956 1.1489 1.2738 -0.8832 -1.1475 -0.2894 0.055 -0.3781 -1.3644 0.0341 0.8735 -1.1158 -0.3787 -0.4089 0.2672 0.7654 1.0762 -0.3254 0.7375 0.9908 1.307 0.4535 -0.1482 -2.1841 -2.0962 -0.821 0.2029 0.0429 1.0543 2.638 0.781 1.6393 0.2604 1.7557 0.5081 1.7748 2.0604 0.9465 -0.5621 1.022 1.0348 1.7352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0370061900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.8211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.516 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18260823758105189861 10533779 47 18260832545075248546 11135926 11 17822006485495062959 11456790 92 18410849928848881000 11578821 258 17846500340123361737 12035758 1 17748823038071597021 12522641 24 18339923715186145106 12539765 74 17917998269245264094 12838862 33 17894906327262051581 13782708 43 11169905096172951093 15131766 46 17700682137701278752 15183329 4 15195288642079916969 1577012 14 17846771949490659908 16993089 31 10881669209330389969 16994733 274 17989479749439253537 19301679 30 14418398946458237398 19315958 150 18202289065687022943 2026 5 11098120167733819073 21033648 29 18335137657081590438 21792934 111 18187645786638678733 23576562 1 13182435812541010849 24771293 8 18409726309137227413 3383291 50 17385443249827424315 397638 26 18113338617959549531 4093350 32 18202567254733917518 4625314 4 18060421317711118206 563151 248 14923946781969079737 6691757 9 17168412883046372595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 677.35 30.29 3.21 1.57 11.54 0.52 0.34 20.54 -11.5 -4.16 -1.37 0.22 0.22 2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1407.445 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 232 105 92 274 205 267 133 60 68 64 102 256 255 58 129 283 272 200 264 319 24 9 241 175 325 157 299 193 273 172 323 194 176 224 231 42 263 114 134 22 71 182 301 211 321 111 77 218 153 242 53 310 234 287 146 89 320 259 8 329 174 152 312 271 163 116 76 143 112 158 162 154 188 207 276 236 27 108 185 275 138 304 281 48 161 170 322 270 107 199 109 17 285 128 239 167 328 50 54 290 297 309 184 90 249 303 56 324 165 160 173 130 151 230 280 266 19 222 208 227 79 81 326 217 213 233 212 46 327 215 298 30 195 202 82 113 33 144 221 223 12 88 187 169 190 246 196 2 166 258 243 119 214 293 181 316 31 86 72 220 286 137 261 59 180 117 191 253 78 44 296 41 104 20 289 98 292 178 94 300 260 29 127 318 96 122 84 306 244 18 197 132 145 277 203 268 210 284 69 73 278 140 262 115 118 240 155 291 21 23 265 85 254 139 252 237 131 307 282 156 189 136 269 38 177 308 28 219 67 106 15 216 305 57 186 125 238 204 295 65 101 311 229 179 11 206 330 95 257 279 16 245 66 43 4 247 331 121 159 171 150 61 124 135 99 141 235 332 164 315 126 198 192 123 314 313 40 52 147 39 70 80 75 100 110 251 63 103 201 51 302 183 13 26 91 288 49 317 120 34 36 83 35 87 248 10 7 228 62 209 226 294 6 225 148 47 149 168 5 250 93 142 25 3 74 14 97 37 32 45 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.45 10 -0.39 11 -0.65 12 -0.51 13 -0.38 14 -0.66 15 -0.57 16 -0.49 17 -0.88 18 0.44 19 0.28 2 -0.37 20 0.58 21 0.12 22 -0.28 23 0.37 24 0.37 25 0.71 26 0.63 27 0.54 28 0.64 29 0.14 3 -0.08 30 -0.11 31 0.37 32 0.78 33 0.39 34 0.46 35 0.06 36 0.28 4 -0.57 41 0.37 44 0.5 45 0.15 5 -0.65 55 0.4 56 0.4 6 -0.57 7 -0.57 8 -0.22 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 11 donor 1 12 acceptor 1 14 donor 1 16 acceptor 1 17 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 15 17 34 cation 3 5 6 25 anion 4 10 18 19 20 rings 5 3 15 29 30 34 rings 6 1 10 18 21 22 23 rings 6 13 14 16 28 32 33 rings 36 2 1 1 1 0 1 0 1 14