58584172 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 16 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 4 9 5 6 18 9 10 10 7 8 17 9 19 20 23 24 25 21 22 26 11 12 13 14 27 15 28 16 29 16 30 31 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -0.8984 -3.3436 -0.0389 0.7475 -4.6728 -2.5242 -5.5475 -5.302 -1.149 0.9881 2.3267 3.418 2.532 4.715 3.8288 4.9203 -4.6009 -2.8843 -2.982 -2.405 -5.4114 -4.6945 -5.6169 -5.171 -6.5652 -6.2972 3.2962 1.7016 5.5652 3.9891 5.93 2.0613 -0.3145 -0.18 1.8163 -0.7362 0.0749 0.4816 -1.6264 0.5167 0.5965 0.0653 0.9279 -1.3109 0.4142 -1.8246 -0.9621 -1.343 -1.088 0.8913 -0.7709 -1.0958 -2.5208 1.1369 1.0753 0.1695 -1.961 2.006 -2.0087 1.0856 -2.8963 -1.3621 0.3138 0.3213 -0.4976 0.4923 -0.1185 -0.8157 -0.402 0.9485 -0.3908 0.0116 0.0174 0.1196 -0.0792 0.125 -0.0738 0.0282 -1.0306 0.8032 -1.3857 -1.505 1.9012 1.1265 0.4738 -1.2405 -0.6619 0.6358 0.1886 -0.1538 0.2026 -0.1478 0.0322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037DEC6C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.02.08 21.9647 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11128504 68 14923950058807800783 11287383 113 17603867831586042316 11796584 16 17967809449240582763 11806522 49 18335421257692384284 12032990 46 18410292497316381348 12236239 1 17418092135312439983 12596602 18 16845291687241047339 13103583 49 18059592307956486779 13685833 64 18334018324237817843 13740256 8 18335986458250983683 13862211 1 18343014497625850703 14123255 352 10663827360413602339 14251731 8 18114177519646199805 14251764 18 18272937120662786833 14252887 29 17918000459910478494 14386348 63 18261114088449454675 14455015 7 18335143098456981875 15375462 189 18130781274390487948 17492 89 18196652891768486502 17834072 33 18341612654659771741 17844677 252 18333737922670745269 187816 3 13767927905624867549 18785283 64 18046622579874183084 193927 3 18342184310686293830 200 152 18411135827050893353 20261772 1 17917708019697800862 20374829 77 18113333107384730763 20645477 70 18339920420545042574 21267235 1 18342462509156735062 212847 35 10447927278689991778 22485316 2 18410571799419344431 22950370 63 18411704296248189135 23402539 116 18408599258416097037 23557571 272 17458337511936984524 23559900 14 18261390082842193153 239999 70 18334014995453579386 26918003 58 18408038507269711731 2871803 45 18334011653610177570 2916195 48 11024104339613204271 3004659 81 18113899347140812314 314194 84 18271804648654348975 33824 294 18409164403309342298 4047638 21 9007056877023600500 42 15 18413109459302693351 4214541 1 18337107874270199501 4463277 17 18342175574438048364 465052 167 18272656765607125247 5104073 3 18200305499612918514 5283173 99 18116143386080995605 5374978 207 18343012286128812112 59682541 35 18270389603591812186 83771 10 18413668006577285856 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.02.08 318.18 12.5 1.82 0.77 8.63 0.15 -0.02 -5.48 -0.79 -0.21 -0.32 0.48 -0.04 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 650.472 Shape Volume 7 1.8.1 OEShape openeye.com 2012.02.08 187 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 9 17 12 4 14 18 22 2 20 11 7 19 16 15 23 3 8 10 6 5 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 0.18 10 0.46 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 0.36 2 -0.9 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.51 5 0.27 6 0.45 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 10 cation 3 5 7 8 hydrophobe 5 1 3 4 9 10 rings 6 11 12 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 1