62025245 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 8 8 7 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 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 21 21 21 11 18 21 4 7 8 5 9 6 10 8 12 11 22 23 24 13 25 14 26 15 27 28 29 14 30 31 16 17 18 32 19 33 20 20 34 35 36 37 38 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 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 -0.2933 -5.2978 1.6967 2.4983 3.7367 3.6496 0.3256 2.3837 2.2247 4.7533 -0.6557 4.7188 3.2484 4.4939 -2.11 -3.0357 -2.543 -4.3944 -3.9017 -4.8274 -6.6708 0.2831 0.0743 1.9192 1.2579 5.7295 4.3872 5.0288 5.5935 3.0686 5.2742 -2.7168 -1.8587 -4.2384 -5.8665 -7.2473 -7.0315 -6.8514 0.209 0.782 -0.8103 0.3087 -0.0847 -1.4771 -0.8518 -1.8944 1.6256 0.8819 -0.2647 -2.3302 2.5669 2.2029 -0.2667 0.2648 -0.8002 0.2631 -0.8023 -0.2704 0.748 -0.2965 -1.902 -2.8699 1.9181 0.614 -3.3673 -1.9648 -2.3297 3.5987 2.9526 0.6849 -1.2227 -1.2177 -0.3039 1.2009 -0.28 1.3527 1.2553 1.3001 -0.36 -0.334 0.1777 0.4576 -0.8205 0.1164 -0.7205 0.3113 0.1806 1.0145 -0.5791 -0.0713 -0.1575 0.7405 -1.3715 0.4246 -1.6873 -0.7895 0.9127 -1.7632 -1.0043 0.1762 -1.1161 0.7055 1.1308 1.9989 0.3559 -0.8699 0.0294 1.6911 -2.0999 -2.6329 -1.0986 1.7259 0.7993 0.0175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B26E1D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.6272 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18047188554381171938 10498660 4 16486981712404047345 10554248 39 17845650323313848701 10595046 47 18341046436595005943 10688039 33 17822010882792605181 10912923 1 18272645770875865215 11405975 8 18333169479142890115 11545043 162 16515961480464068647 12107183 9 17908706129048699777 12236239 1 18060135457688452590 12403259 415 17240480295331546511 12596602 18 18335708239286648123 12616971 3 18342734100854560903 12788726 201 17489039179482880633 13167372 99 18340772529477758641 13533116 47 18114465569553443010 13675066 3 17095521807570066887 13760787 5 18412538804220310007 13785724 45 17836934395276620734 13911852 28 17902219028169003258 13955234 65 18261105280019994738 14251764 75 17901959856593554932 14341114 176 18187368709518308365 14341114 328 18131071532702094935 14739800 52 17488161872858084912 15081414 286 18040154037219904612 15238133 3 17489306360639436147 15348495 7 17967540090498190761 15475509 35 16298654002956991480 17844677 252 18261110730048578453 1813 80 18198065768890164302 18186145 218 17603583028004428411 18681886 176 17560797788595135156 19050596 39 18202279191214005687 19377110 9 18271526506920439099 19433438 15 18059853965600516063 19433438 28 17458625580041629589 20511986 3 18131055052606832865 20645477 56 17531241794463435775 20645477 70 18261387841280838130 20715895 44 17912083842113825209 21033648 144 18335411430480086108 21033648 29 17240470416906766053 21033650 10 17130454374079041728 21065198 48 18342736351443875903 23557571 272 15195296295711612912 23559900 14 16660365861836954390 25147074 1 18202272628820566879 268830 7 18410288108149883625 300161 21 17988922279953863529 3004659 81 17917716773062540134 312425 54 17603597313872699249 3472631 163 17489309732336962877 34797466 226 15051448383582468425 4340502 62 18187376428344978435 474 4 18263643021175490324 5104073 3 18337105760719126475 542803 24 18202282506976003663 633830 44 18272092694767603119 67856867 119 18271515490139102592 8272917 22 18410578379425455422 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.45 13.73 2.09 1.22 13.61 0.36 0.13 2.43 -3.16 -4.21 -0.02 1.38 -0.13 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 908.147 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 99 160 283 151 291 278 318 37 294 316 256 264 103 321 168 240 140 192 247 95 48 266 47 221 196 203 216 260 322 186 305 138 249 68 144 24 125 265 126 268 89 262 219 303 244 149 277 209 170 269 124 243 101 273 150 222 19 227 327 223 232 238 254 76 214 182 65 39 292 115 331 237 121 257 286 34 208 263 319 159 185 206 287 98 301 288 326 20 282 167 1 198 54 165 270 280 252 49 276 215 108 172 176 226 161 231 293 248 102 295 279 271 332 83 239 274 333 275 16 308 41 135 220 40 84 9 296 313 105 33 7 77 132 18 80 233 104 315 329 173 30 56 97 60 133 166 11 156 285 272 15 325 70 117 225 187 154 289 74 284 145 67 122 323 299 111 6 250 123 38 184 228 157 62 29 242 36 153 311 147 25 328 51 5 28 304 27 63 213 189 109 195 324 75 134 91 148 307 44 188 72 183 93 310 253 130 107 85 300 261 46 136 96 212 158 131 86 314 217 8 306 201 61 137 43 255 230 190 235 78 73 164 127 312 87 180 251 202 22 210 10 88 224 35 320 114 152 53 298 297 69 81 21 179 175 258 52 317 199 197 58 32 290 191 229 128 64 141 259 241 246 118 82 155 143 146 112 92 142 193 106 330 3 119 94 207 139 120 281 194 302 177 90 45 71 181 171 50 309 236 59 66 204 200 162 26 110 267 129 13 178 31 211 205 17 57 100 79 42 174 12 218 245 163 169 4 14 113 23 234 116 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 0.42 12 0.18 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.28 24 0.15 25 0.15 26 0.15 3 0.05 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.15 6 -0.18 7 0.32 8 -0.3 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 5 6 8 rings 6 15 16 17 18 19 20 rings 6 4 5 9 10 13 14 rings 21 0 0 0 0 0 0 0 1 2