13601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 3 19 4 20 4 5 9 6 10 7 11 12 8 13 14 8 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 5 9 3 1 4 2 3 6 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.7976 1.7979 0.6675 0.6676 -0.6034 -0.6031 -1.8621 -1.8621 0.7784 0.7835 -0.5996 -0.6069 -0.6019 -0.6065 -1.9302 -2.7477 -1.9301 -2.7476 2.5907 1.7872 1.4113 -1.4111 0.7065 -0.7064 1.4709 -1.4711 0.6999 -0.7 0.6678 -0.6588 2.4513 1.6813 -2.4512 -1.6818 0.6255 1.2489 -0.6257 -1.2491 0.9003 -2.3025 0.2184 -0.2184 -0.2933 0.2933 0.0757 -0.0757 -0.3034 0.3034 -1.3837 1.383 -0.4157 1.1533 0.4163 -1.1533 -1.3956 0.0358 1.3957 -0.0358 -0.0178 0.1701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000352100000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.5733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 17905894677742791934 18185500 45 18051412061103432927 21040471 1 18337391646674390925 23552423 10 18259990387497120278 2748010 2 18409167710059094149 29004967 10 18117285954565249737 5084963 1 17677062234890078479 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 2.35 1.83 0.65 0.01 0 0 0 0 -0.3 0 0.05 0 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 295.354 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 5 6 4 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.68 19 0.4 2 -0.68 20 0.4 3 0.28 4 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 6 3 4 5 6 7 8 rings 8 2 0 2 0 0 0 0 1 1