335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 3 16 3 4 5 6 7 9 10 11 12 8 13 8 14 15 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.6857 0.6382 0.5573 -0.5273 1.9637 -0.6891 -1.7737 -1.8547 -0.4819 2.5347 2.5356 1.8594 -0.7672 -2.6813 -2.8253 1.4333 -1.5029 0.6532 -0.7393 1.4196 1.3405 -1.3654 0.7934 -0.5991 2.5054 1.0651 1.0638 2.4308 -2.4493 1.3899 -1.0865 -2.4422 0 -0.0001 0 0 0.0001 0.0001 0 0 0.0001 0.8929 -0.8918 -0.0008 0.0001 0 0 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000014F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.4775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 17977670032347309756 16945 1 18266459995535111585 18185500 45 18196087965702165495 21040471 1 18410575131965962305 23552423 10 18333734632466982670 2748010 2 18410012117767197901 29004967 10 18188779486232166657 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 158.77 2.42 1.79 0.6 0.27 0.25 0 -0.31 0 0.28 0 -0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 328.334 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.53 13 0.15 14 0.15 15 0.15 16 0.45 2 -0.14 3 0.08 4 -0.15 5 0.14 6 -0.15 7 -0.15 8 -0.15 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 donor 6 2 3 4 6 7 8 rings 8 0 0 0 0 0 0 0 1 3