92824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 6 13 8 14 9 15 8 9 7 8 10 9 11 12 1 1 1 1 1 1 2 2 1 1 1 1 1 1 6 1 8 7 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.3372 2.168 -2.85 2.7127 -2.2716 0.5016 -0.5472 1.9037 -1.9543 0.3851 -0.4501 -0.411 0.9435 3.0732 -3.775 1.6125 -1.3842 -0.9613 0.4591 0.8599 0.312 -0.6094 -0.1628 -0.1256 0.3861 -1.6237 -0.6446 2.2085 -1.691 -0.6752 0.1839 -0.5738 0.5775 0.6339 -0.6576 -0.3666 0.2539 -0.0422 -0.009 -1.4532 -0.1485 1.3418 -0.2883 -0.3528 0.4192 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016A9800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18336818779546420896 12932764 1 16988560203796588984 23552423 10 18113908104415605078 29004967 10 18341895199093856096 5084963 1 17895196636042322077 5460574 1 9727640504972314043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 155.87 4.02 1.23 0.73 0.5 0.12 0.01 -0.69 -0.29 -0.09 0.03 -0.02 -0.02 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 299.346 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 94.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 10 6 12 3 11 7 9 8 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 13 0.4 14 0.5 15 0.5 2 -0.65 3 -0.65 4 -0.57 5 -0.57 6 0.34 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 4 8 anion 3 3 5 9 anion 9 1 1 0 0 0 0 0 1 1