59567451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 10 9 7 10 8 10 6 8 9 12 13 14 15 8 9 11 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 4 -1 6 8 7 3 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.5849 -0.4207 1.7446 1.193 -1.9829 2.5258 -0.5018 0.8811 -1.7939 0.9398 1.2961 -1.2828 -2.8399 3.0027 2.7243 0.0689 -1.6406 -0.9024 1.3905 1.2663 1.593 -0.3528 0.1515 0.344 -1.9184 -2.9546 1.442 1.8063 1.0286 2.5713 -0.9312 0.1478 0.0557 -0.1622 0.9701 -0.1943 0.0234 -0.0385 -0.0329 0.1621 0.2595 1.6837 1.0287 0.5076 0.0057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038CED5B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18263926544550966234 18185500 45 18053943944350707795 21040471 1 18337391672602294332 23552423 10 18341327778269617591 2748010 2 18336553836136384638 29004967 10 17900552176518526563 5084963 1 18270951354521428331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 175.02 3.06 1.87 0.73 0.8 0.23 0.02 -1.21 -0.27 -1.03 0.13 0.35 -0.08 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 367.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 100.9 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 3 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 0.6 11 0.06 12 0.37 13 0.37 14 0.36 15 0.36 2 -0.66 3 -0.66 4 -0.5 5 -0.8 6 -0.67 7 0.45 8 0.66 9 0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 5 donor 3 2 3 10 cation 3 3 4 8 cation 5 2 3 7 8 10 rings 10 0 0 0 1 1 0 0 1 9