5939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 7 7 7 7 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 6 8 9 6 10 11 7 12 13 7 14 2 1 1 1 1 1 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.0555 -2.3769 -1.1511 1.8392 1.6828 -1.117 1.1784 -2.5101 -3.2082 -2.0319 -0.304 1.4305 2.7529 2.6006 0.7739 0.5556 -1.3367 -0.3065 0.1201 0.0182 0.1754 1.5449 -0.0184 -1.8343 -1.8824 -0.2441 -0.7396 -0.3356 0.1325 0.1324 -0.2282 1.1155 -1.1829 0.0166 0.0142 0.3117 0.0441 -0.3018 -0.3415 2.0416 1.0375 -1.1328 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000173300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.8502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.585 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18338814341764285493 20096714 4 16950857988835147532 21040471 1 18341897338087802701 24536 1 17775288308553195889 29004967 10 16486978409690234658 5460574 1 8935001464628670313 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 119.15 2.73 0.92 0.91 0.49 0.23 -0.03 -0.12 0.12 0.34 -0.02 -0.6 0.04 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 224.046 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 70.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.66 10 0.4 11 0.4 12 0.4 13 0.4 14 0.4 2 -0.85 3 -0.85 4 -0.85 5 -0.85 6 0.55 7 0.71 8 0.4 9 0.4 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 6 1 2 donor 1 3 donor 1 4 donor 1 5 donor 4 1 2 3 6 cation 4 1 4 5 7 cation 7 0 0 0 0 0 0 0 1 2