179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 6 6 6 3 14 4 4 5 7 6 8 9 10 11 12 13 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 4 5 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -1.5052 1.0748 -0.7233 0.7242 -1.296 1.7255 -0.7765 -1.2049 -0.7866 -2.3634 1.6071 2.7385 1.5849 -1.1945 1.0096 1.2374 -0.1562 0.1428 -1.2667 -0.9669 -0.4229 -1.0223 -2.219 -1.4019 -1.7165 -0.5573 -1.4229 1.6834 -0.1973 0.4054 -0.4013 -0.0363 0.4609 -0.2314 -1.4618 1.5254 0.2858 0.2556 0.554 -0.1843 -1.2147 -0.826 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000B300000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.5321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.231 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 8502360127509931710 16714656 1 17898017836565457886 20096714 4 18339636746344349693 21040471 1 18118118078508637653 24536 1 18189041139707972316 29004967 10 18201443549602737850 5943 1 14298269243385280239 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 111.74 2.09 1.38 0.69 0.16 0 0 -0.32 0 -0.09 0.14 -0.02 -0.04 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 200.334 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 73 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 5 1 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.68 14 0.4 2 -0.57 3 0.34 4 0.45 6 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 1 2 acceptor 6 1 0 1 0 0 0 0 1 3