126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 6 15 9 4 5 9 7 10 8 11 7 8 12 13 14 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3.1479 -3.2102 -0.9714 -0.1312 -0.4275 1.7973 1.2531 0.9569 -2.4148 -0.5401 -1.0628 1.8969 1.375 -2.7854 3.5735 -0.2731 -0.5295 0.2359 1.3492 -1.0486 -0.1063 1.1781 -1.2198 0.4141 2.3564 -1.9304 2.0535 -2.2227 1.4533 0.6016 -0.0009 -0.0005 0.0002 0.0002 0.0003 0.0003 0.0001 0.0004 -0.0001 -0.0001 0.0002 -0.0002 0.0003 -0.0002 -0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000007E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.1383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18410845560312979825 12032990 46 18411145722682176902 12897270 3 18409445860673160381 14325111 11 18410856572567077857 16945 1 18410575080405047876 193761 8 17618222144938915908 21040471 1 18194683889258608384 23235685 24 18410852170367887844 23402655 69 18194945367770104909 23552423 10 18044946657859633734 2748010 2 18121782999914322742 29004967 10 18408326562030811961 5084963 1 18411982463889241289 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 173.48 3.82 1.34 0.6 0.93 0.1 0 -0.45 0 -0.17 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 363.046 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.15 14 0.06 15 0.45 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 donor 1 2 acceptor 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 4