344255 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 16 8 8 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 7 8 10 26 10 6 21 22 6 7 12 13 10 14 15 16 9 17 18 11 19 20 23 24 25 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 6 4 5 10 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 -1.2705 1.2388 3.1126 3.3467 1.2542 2.0045 -0.1405 -2.7282 -3.8884 2.1959 -5.125 1.1718 1.8451 1.4966 -0.068 -0.5758 -2.4797 -3.0079 -3.6151 -4.1387 3.8221 3.2715 -4.9267 -5.9484 -5.4521 1.3746 0.7263 -1.7631 -1.2851 1.0554 1.3627 0.5017 0.8625 0.1289 -0.0869 -0.9159 -0.5866 2.3907 1.4256 0.4792 -0.1121 1.564 -0.8122 0.8634 -0.82 0.8497 0.5337 2.0147 -1.5407 -0.7369 0.1353 -2.6787 0.5005 0.4478 -0.7349 0.7029 -0.5286 0.4977 -0.916 -0.3851 0.5801 -0.0116 -0.1528 -0.1502 -1.4531 1.467 -1.4095 -1.6361 -0.887 -1.1478 1.3488 1.093 1.4388 1.0398 -0.6517 0.5524 -0.908 0.1229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000540BF00000009 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.8877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11987891 27 18202278143853551637 12932764 1 17632285787843476045 14251710 61 18341056220430474231 14251717 144 18335420192503578107 14252887 29 18334296474213405201 14350558 41 18334862727270912101 15757776 16 18113617846098950954 15775835 57 17846497075445964531 177051 138 18272091582729288317 17834074 16 18260833752219404227 20201158 50 18040156218978309891 20279233 1 17749108907037149953 20645477 70 18413102836632162127 20871998 22 18260545584976680084 22485316 2 18272366499628574029 23048698 100 17917996079164986889 23380061 451 17918274259632977057 23557571 272 16370994187851022596 581208 293 18335420192208198481 94968 8 18334299738272615862 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 213.5 8.04 1.46 0.9 9.28 0.32 -0.03 1.93 0.43 -1.22 -0.07 -0.12 -0.1 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 379.206 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 72 61 319 251 7 4 306 3 287 278 200 48 261 167 265 100 228 291 58 254 225 94 282 214 44 314 24 169 317 310 148 170 59 300 308 206 304 10 204 201 79 108 32 316 229 199 293 26 303 153 276 118 231 266 186 252 97 203 154 290 134 259 320 25 260 137 311 53 188 176 212 257 51 165 256 279 87 15 313 130 126 213 133 197 111 222 35 104 249 223 312 230 239 307 47 2 18 103 292 110 143 305 234 73 88 16 232 245 246 33 195 296 178 70 295 217 174 275 286 318 6 247 299 274 8 258 150 69 183 114 253 263 298 155 221 67 149 34 315 49 127 233 218 202 27 220 115 226 122 255 36 309 209 297 46 190 12 74 41 64 294 242 244 135 301 240 121 262 164 156 77 224 106 52 99 283 93 219 158 172 23 28 281 81 227 56 96 236 71 208 207 289 45 83 235 175 243 21 13 302 277 5 184 120 284 187 95 1 38 55 280 210 91 285 11 78 269 264 171 182 147 194 215 109 270 125 37 92 271 191 159 144 22 216 132 29 17 198 82 205 288 19 54 140 181 113 89 63 151 250 168 152 189 65 75 157 272 123 160 193 31 145 248 50 76 273 43 107 102 68 161 116 30 180 90 129 136 80 57 40 84 62 185 14 141 119 39 60 112 146 42 117 237 142 268 163 139 138 20 267 85 173 66 131 162 192 86 166 105 196 238 177 101 241 124 179 211 98 128 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 11 1 -0.46 10 0.66 2 -0.65 21 0.36 22 0.36 26 0.5 3 -0.57 4 -0.99 6 0.33 7 0.23 8 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 10 anion 5 1 5 7 8 9 hydrophobe 11 1 0 1 0 0 0 0 1 1