168836 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 19 19 21 21 21 13 18 21 20 45 13 14 39 6 7 22 23 8 24 25 11 12 26 9 27 28 10 29 30 13 31 32 33 34 35 36 37 38 15 40 41 16 17 18 42 19 43 20 20 44 46 47 48 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 1 1 1 1 1 1 2 1 1 1 2 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.8874 -2.6584 -3.8872 1.3613 1.8099 2.9243 0.4249 2.678 3.7761 3.5193 0.4598 -0.6809 2.183 0.0322 -1.008 -1.358 -1.6247 -2.3249 -2.5912 -2.9415 -1.9814 1.7634 2.0713 3.8639 3.0771 0.1492 1.7286 2.5835 4.7508 3.8224 3.5948 4.2979 1.0919 -0.544 0.8259 -1.6576 -0.7344 -0.5004 1.6807 0.0026 -0.1633 -0.8491 -1.3591 -3.0631 -4.1997 -2.3677 -2.2042 -0.905 -2.036 0.4299 1.0039 -2.5474 3.1423 2.2602 2.8462 0.762 -0.1219 -1.5985 3.0809 3.6948 -2.075 -3.0589 -1.979 -1.2641 -1.6909 -0.2612 -0.6878 0.027 0.0736 2.9957 4.1954 2.533 2.4727 1.803 0.4823 0.5595 0.1637 0.037 -1.774 -2.2095 2.3485 2.9802 4.0844 3.446 3.519 4.763 -2.5195 -3.5502 -3.8346 -1.533 -2.2394 -0.473 1.0647 0.7247 -0.9562 0.2651 -1.556 -1.7158 0.7107 0.6485 0.8404 0.2675 0.2336 0.4751 -0.1191 0.177 -1.2787 0.8627 -0.3646 0.406 0.4833 -0.6621 1.7009 -0.5902 1.7729 0.6274 -2.9194 1.9269 0.6783 0.7646 -0.7962 0.4197 0.0101 1.549 0.2929 -1.2032 1.256 -0.2947 -1.7893 -1.7068 -1.5204 0.4342 1.9422 0.7019 1.6121 -0.5738 1.155 -1.5812 2.6006 2.7279 1.6298 -3.7106 -3.2188 -2.8491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002938400000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.7104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.011 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18196663899758402000 11640471 11 17131840897022895142 12156800 1 16399225093940002492 12539773 59 17417543534749978297 12553582 1 18412824677428414312 12596599 1 17704069625060703438 12633257 1 18334005129665586106 128993 33 17690013648620817668 13122387 1 18123189266944558472 13140716 1 18337950199045492722 14114207 22 16384998667496158544 14251751 93 17180815572040166028 18219364 16 18262792007464651010 19930381 70 18339360880869254011 20621476 13 18411416219743695168 20905425 154 13367951491325447946 238 59 17907261649863496732 2803657 2 16316927614905164070 3014063 31 18122909733082198985 35225 105 17330285969720637852 3524813 1 18040712563045403910 6438718 38 17553476986125589386 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 5.71 4.63 1.82 1.15 1.96 -1.13 0.21 0.59 2.66 0.66 -1.68 0.21 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 814.689 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 140 132 145 217 89 53 28 147 97 274 42 333 32 100 267 200 323 331 253 108 170 12 264 74 20 165 346 281 24 306 214 8 182 92 61 7 197 227 6 5 124 268 304 137 143 255 93 173 316 102 118 16 290 58 336 15 62 148 307 128 226 341 1 47 248 190 321 161 54 302 17 219 26 169 129 46 112 30 298 72 201 349 320 240 168 337 35 13 127 223 87 198 91 282 187 322 33 109 23 305 221 110 11 244 80 203 39 45 347 2 289 310 283 22 318 141 309 326 78 155 312 178 114 340 287 95 40 9 236 206 166 119 48 308 210 21 279 69 36 57 138 65 185 25 275 10 156 111 115 342 176 70 222 351 328 98 64 193 329 83 34 149 317 353 96 194 293 85 19 117 259 38 76 232 213 257 81 263 260 150 352 41 277 211 195 284 77 209 29 273 205 113 220 225 75 251 174 332 88 192 191 130 237 204 175 51 229 228 286 14 230 116 94 334 60 142 266 99 90 324 43 68 177 338 101 215 212 258 134 208 319 84 3 327 37 163 121 354 188 343 151 158 71 265 73 44 183 339 301 162 105 56 295 330 152 245 272 126 291 238 120 135 18 144 52 224 49 234 261 63 103 348 294 123 311 122 345 250 254 157 79 146 262 216 50 350 231 133 104 246 172 271 171 292 136 288 186 107 164 233 335 189 247 67 196 199 167 243 239 270 235 256 303 55 241 296 300 160 27 179 269 355 242 31 106 252 86 180 325 344 202 278 313 125 315 249 181 207 66 131 59 139 314 297 276 82 184 218 153 299 285 154 280 159 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.06 13 0.57 14 0.44 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 3 -0.53 39 0.37 4 -0.73 42 0.15 43 0.15 44 0.15 45 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 5 6 7 hydrophobe 3 7 11 12 hydrophobe 3 8 9 10 hydrophobe 6 15 16 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 6