19800 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 36 3 4 8 14 5 15 16 7 17 18 6 19 20 9 21 22 10 23 24 25 26 11 27 28 12 29 30 13 31 32 33 34 35 37 38 39 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 1 1 1 1 2 3 4 8 14 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 -1.1118 -0.8734 -0.2351 -2.4043 1.2909 2.0453 -2.8028 -0.5847 3.5674 -4.3199 4.3241 -4.725 5.8294 -0.4692 -0.4693 -0.6845 -2.8298 -2.8632 1.5902 1.5915 1.7159 1.795 -2.3133 -2.4763 -1.0332 0.4892 3.8301 3.8952 -4.678 -4.8117 4.0415 4.0465 -5.8123 -4.4126 -4.2727 -0.6986 6.3523 6.149 6.1399 3.0017 0.8396 0.0727 0.611 0.1793 -0.4088 -0.8618 2.3498 -0.3919 -1.0149 -1.0052 -2.4761 -0.8953 0.4456 -0.9942 0.4258 1.1655 1.0227 -0.3637 1.2204 -1.4424 0.1525 -1.2944 -1.4342 2.8062 2.5538 -0.9339 0.6456 -0.4745 -0.5709 -0.4951 -2.0596 -2.5621 -3.0383 -2.9431 2.5978 -1.3415 -1.4183 0.1515 -1.0429 0.0539 1.235 0.0067 1.366 0.1708 -0.1361 0.104 0.3462 -0.2595 -0.8326 -0.3697 -0.642 -0.8872 1.161 2.1721 -0.8389 0.9148 2.2715 1.5245 0.0081 -0.7366 -1.0167 0.7379 0.9925 0.1253 1.2632 0.4878 -1.1434 0.614 -1.7606 -0.9434 -0.4601 0.5161 -1.2505 -1.825 -1.4937 0.2651 -0.5632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004D5800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.0995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12841375 25 18410290350254551047 12916754 54 18272375244066074208 14123255 352 11097850800295847335 14178000 29 18340766065340494175 14350574 20 17775289361653704674 15501527 24 17895197722827524462 187816 3 17749111097016965699 20112054 13 9583524217464042819 20300324 65 18260834752719768196 20374829 77 18413103965934474931 20388580 30 18265615557968010829 20621476 21 17560817519427656030 20645477 70 17902212744963710063 20671657 53 18337673135021209205 20724930 31 17775286075576552786 20871998 22 18339913939576432417 20871999 31 18259978258883873447 21061003 4 16845283921770890416 21426921 1 18337954463668715268 23402539 116 18041284283532812682 23557571 272 18342460283630563172 23590187 135 18131630080541163894 2838139 119 13190332504593119422 2916195 48 11025796509335625063 3268164 11 18041279864175125652 328317 168 14056719058334351170 56616090 284 18186805802594097474 58807428 26 11599734977596058181 603831 33 17895470328485714250 621550 5 18060416923880466160 7364860 26 17979066416942530065 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 261.66 10.67 2.43 1.05 7.78 1.38 0.19 -9.8 -3.22 -2.74 -0.88 0.42 0.2 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 466.435 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 237 28 133 100 204 306 312 158 124 52 231 179 263 147 7 250 6 324 61 295 319 311 273 241 264 297 216 55 201 172 278 11 248 308 315 32 142 25 260 304 170 296 191 171 253 307 224 245 190 292 60 265 266 107 174 69 87 318 274 244 282 49 35 184 206 105 91 259 283 208 2 145 93 281 284 299 139 196 23 19 309 98 15 240 176 119 277 175 287 96 99 47 129 44 134 275 305 89 65 84 210 157 193 298 317 72 20 223 243 180 159 146 137 279 102 247 10 313 314 5 88 38 112 90 192 178 255 301 75 165 276 290 168 167 8 233 143 320 323 85 148 182 310 94 144 9 246 57 33 181 272 108 261 161 53 164 322 187 125 71 58 242 257 236 86 151 127 300 4 220 291 136 116 303 209 43 163 149 269 205 228 111 152 81 286 46 185 26 153 135 288 302 270 128 39 213 22 117 212 67 316 126 80 97 239 199 59 115 140 118 211 262 203 37 254 131 54 123 101 95 79 40 74 12 166 186 120 293 73 63 76 285 77 222 14 214 16 268 294 189 321 219 156 195 17 197 70 183 249 82 267 13 24 103 83 177 202 27 207 36 289 169 229 34 154 21 92 258 256 3 138 160 50 62 162 251 226 221 45 78 51 18 217 122 121 218 173 227 114 150 252 29 113 215 280 64 68 132 188 230 238 200 66 30 41 194 155 235 31 106 271 232 234 198 109 110 56 104 130 48 42 141 225 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 36 0.4 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 13 1 0 1 0 0 0 0 1 1