15603191 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 17 16 9 8 8 8 8 7 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 2 2 2 2 3 4 4 7 8 8 9 9 9 10 10 11 12 12 12 13 15 15 16 16 17 18 18 19 19 20 21 21 22 22 24 24 24 17 5 6 8 10 23 13 24 14 14 27 11 13 15 11 25 26 14 17 18 16 19 28 20 29 21 22 30 20 31 32 23 33 23 34 35 36 37 1 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 10 2 25 11 26 9 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 1.0797 -0.4016 5.9372 -1.612 -0.7076 -0.1052 1.0271 0.9448 -3.1176 -1.6977 -2.055 2.6436 -2.8627 1.4793 -4.4068 -3.8969 2.5432 3.8214 -5.4409 -5.1861 3.6632 4.9412 4.8621 -1.453 -2.1882 -1.5471 1.3573 -4.6228 -3.7779 3.8937 -6.4447 -5.9923 3.6188 5.875 -1.6626 -2.0351 -0.3986 -0.9867 2.912 -2.0488 -1.6094 3.4904 3.7948 0.9623 1.8586 -0.0676 1.8695 0.9068 0.1831 -1.2877 1.0158 0.2353 -2.2047 -0.7387 0.3767 -0.6817 -1.9017 -1.4976 -0.3821 -1.3192 -2.8797 1.9937 0.8113 1.8229 1.1815 -3.1712 1.1057 -0.4459 -2.6149 -2.2316 -0.2433 -3.7023 -2.9504 -2.967 -1.6137 -0.1189 -0.707 0.7237 -1.4192 0.9998 1.824 -0.3387 -0.3402 0.3254 -0.5483 0.2921 0.286 0.6874 -0.7784 0.474 -0.731 0.9893 -0.5904 0.0357 -1.0711 0.6493 -0.3809 1.3511 1.2839 -1.5051 -1.2798 -1.269 0.951 1.7914 -0.9317 0.1814 -1.8716 1.186 0.6589 2.2763 1.6342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EE15F70000003A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11646440 116 18409740560170927243 11828532 37 17897729997260591947 12166972 35 17821734956929016919 12236239 1 16515399664176551279 12363563 72 18411709802296081351 12788726 201 18262796255282239754 13402501 40 18413106164757348366 13533116 47 18125441067427870851 13544653 18 18060419118555759392 13631057 29 18339364059551364558 14251740 79 18189340074064715258 14251757 5 18113345214697448314 14386348 63 18413386548949236519 14790565 3 17547290000317273937 14866123 147 18268714905564775393 15352361 1 18411699902396490047 15927050 60 17836644120407234117 17357779 13 18342728611717506205 17492 89 17979353385198730231 20261772 1 17775278383253079454 20403669 9 18412261735510948647 20600515 1 18335428937141896341 20832881 197 18410858785287501849 21285901 2 18342178838702669750 23402539 116 18411133611116826599 23557571 272 18341050705518451428 23559900 14 18264484152145235709 24893992 56 18260264150004926975 3004659 81 18040997353958231286 3027735 51 18196093248359394315 329604 57 18410579487627121308 3421961 26 18270397329521123985 38570 142 14260212384900979056 4280585 95 18259979384144569636 437815 12 18413101775785815349 5104073 3 17988073371573734570 57307002 85 18128275414820195438 59755656 215 18337386016225688191 59755656 520 17837774421970304945 6138700 20 18409164381723729439 9709674 26 17974285727536883923 9862886 166 18407759227443607362 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.9 11.15 3.57 1.29 1.98 2.84 0.02 -8.92 -1.29 -1.05 0.31 0.47 -0.04 1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 967.24 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 58 251 196 272 250 321 210 306 225 255 137 239 229 173 61 187 16 199 160 227 304 242 102 222 214 88 212 74 340 64 290 139 267 99 338 138 276 257 167 67 182 156 286 213 125 79 261 56 344 228 77 220 336 265 91 280 232 62 241 288 113 193 219 164 202 258 188 72 126 81 217 65 345 194 320 75 30 5 237 346 186 264 177 71 311 323 197 146 89 189 94 183 262 236 149 226 171 78 114 296 208 122 148 211 289 347 162 305 128 70 134 17 324 295 231 271 230 317 142 179 87 141 279 205 308 343 274 316 207 55 253 118 200 169 44 174 25 245 292 124 281 332 140 204 291 166 234 101 10 223 300 190 192 287 178 6 119 165 260 270 325 170 266 224 319 313 104 195 335 330 103 23 144 45 249 46 307 283 273 216 252 331 18 333 116 201 90 328 191 76 203 337 73 180 158 63 66 184 312 326 117 37 215 161 152 301 14 123 68 248 108 318 150 269 97 133 285 157 198 21 143 254 109 59 221 293 247 297 181 275 95 218 244 163 263 112 315 106 4 172 93 334 342 132 153 278 130 185 284 246 83 268 41 127 240 159 49 69 314 339 151 9 135 348 26 259 136 107 282 86 309 60 322 80 175 36 294 129 13 238 256 298 40 50 145 105 176 43 302 303 85 235 131 82 341 8 277 7 155 299 2 11 39 98 243 96 27 92 84 115 57 310 32 38 121 100 209 3 15 1 147 22 206 20 168 29 33 327 233 34 329 53 52 12 48 154 35 120 19 110 24 111 28 47 31 42 51 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.17 11 -0.18 12 0.09 13 0.08 14 0.72 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.28 25 0.15 26 0.15 27 0.42 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.65 6 -0.65 7 -0.57 8 -0.79 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 17 18 21 22 23 rings 6 9 13 15 16 19 20 rings 24 0 0 0 1 1 0 0 1 2