67701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 18 8 6 9 9 14 15 9 16 17 7 10 11 8 12 13 1 1 2 1 2 1 1 1 1 1 1 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 -3.1372 -1.7747 0.7716 2.7625 2.7803 0.0605 -1.3862 -2.1014 2.0246 0.523 0.0961 -1.4162 -1.9254 2.3436 3.7441 3.7607 2.3939 -3.5875 -0.598 -0.6037 -0.1121 -1.2969 0.7759 1.1175 1.0219 -0.1285 -0.1762 1.9805 1.2779 0.8689 1.9439 -2.0869 -1.3671 0.6145 1.6658 -1.3515 -0.5737 1.245 -0.4037 -0.3785 0.5692 -0.046 -0.4994 0.1651 -0.078 -0.5401 1.0387 -1.5846 -0.2602 -0.8569 -0.1336 0.7733 0.8631 -0.1357 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001087500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.1585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.56 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18336256929273633720 11062470 55 18186794807598787853 12897270 3 17240489104135267190 12932741 1 18336540513216384900 12932764 1 18201727236292264780 20201158 50 18261108590695890018 20651381 22 17417811789543005964 20653085 51 11674872260790221159 20711985 344 17896877647323962132 21028194 46 10880000159242901477 23552423 10 18041003886455710814 29004967 10 18410578400536314456 3248919 1 17967818253580472532 369184 2 17917710180213757561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 158.53 4.69 1.16 0.84 0.62 0.09 0.14 -1.26 -0.11 0.21 -0.05 -0.23 -0.08 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 298.433 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 96.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 12 1 9 15 8 4 7 13 10 14 11 5 16 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.65 14 0.4 15 0.4 16 0.4 17 0.4 18 0.5 2 -0.57 3 -0.7 4 -0.85 5 -0.85 6 0.25 7 0.06 8 0.66 9 0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 1 2 8 anion 4 3 4 5 9 cation 9 0 0 0 0 0 0 0 1 2