439436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 15 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 9 9 9 2 3 4 5 8 18 19 7 9 14 8 10 11 12 13 15 16 17 1 1 1 2 1 1 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 19 -2.0216 -0.5086 -2.0389 -2.0426 -3.0954 2.9844 1.8861 0.5638 4.2727 1.931 1.9211 0.494 0.4795 2.943 4.4122 5.0792 4.3682 -2.8843 -2.892 0.0874 0.6569 -0.9606 -0.8698 1.1353 -0.4663 0.4717 -0.2765 0.2218 1.1332 1.1207 -0.9302 -0.8917 -1.0548 0.8597 -0.5177 0.8301 -1.3957 -1.2734 0.0106 0.0108 1.2421 -1.2926 0.0447 -0.0099 -0.0145 -0.0206 0.0295 -0.8889 0.8695 0.8556 -0.9229 -0.8415 -0.8494 0.0422 0.9347 1.483 -1.5714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B48C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -26.6022 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.482 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18413388718050093764 12932764 1 18059856181750737218 14325111 11 18411418414835473318 3248919 1 18113615703263399126 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 160.61 6.54 0.95 0.87 5.54 0.03 -0.02 0.53 0.07 -0.57 0.02 -0.6 -0.26 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 276.743 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 107.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 9 13 2 12 14 3 5 7 8 6 4 11 15 16 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 1.51 14 0.36 18 0.5 19 0.5 2 -0.55 3 -0.77 4 -0.77 5 -0.7 6 -0.9 7 0.27 8 0.28 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 9 0 0 0 0 0 0 0 1 1