62682 1 2 3 4 5 6 7 8 9 10 11 16 16 8 8 8 8 8 8 8 1 1 1 1 1 1 2 2 2 2 4 5 3 4 6 7 3 5 8 9 10 11 1 1 2 2 1 1 2 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 -1.4594 1.4584 -0.0007 -2.4916 2.4909 -1.5638 -1.6668 1.5643 1.6687 -3.4476 2.2649 -0.0111 0.0117 -0.002 0.149 -0.1567 1.1843 -1.3247 -1.1782 1.3275 0.1657 -0.8714 -0.0499 -0.0487 0.6831 1.2017 1.2014 -0.8651 -0.6291 -0.8717 -0.6217 0.9608 1.8418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F4DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.0537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 16271923822174782339 15310529 11 17676782993180336678 21040471 1 17775013383391055579 23235687 12 18410856589709848405 24536 1 18131068233787267020 29004967 10 18341614785032109360 5084963 1 18339910623581903578 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 151.83 3.46 1.17 1.1 0 0 0.19 0 0.68 0 -0.44 0 0 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 266.727 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 99.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 11 1 1.67 10 0.5 11 0.5 2 1.67 3 -0.37 4 -0.68 5 -0.68 6 -0.65 7 -0.65 8 -0.65 9 -0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 6 7 anion 4 2 5 8 9 anion 9 0 0 0 0 0 0 0 1 1