81530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 4 6 6 9 5 10 11 12 13 14 7 8 9 15 16 1 1 2 3 1 1 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.9707 -0.3953 1.8228 -2.358 -3.189 -0.0964 1.2997 2.298 1.5889 -2.5846 -2.5835 -4.2573 -2.9599 -2.9609 2.121 3.3376 0.1983 -2.0317 2.2045 -0.155 1.1104 -0.8459 -0.3271 -1.2213 1.0678 -0.7465 -0.7464 0.8768 1.7215 1.7214 -2.292 -0.9057 -0.0005 -0.0007 0.0001 0.0004 0.0009 -0.001 -0.0005 0.002 -0.0008 -0.8937 0.8948 0.0016 0.8802 -0.8788 0.003 0.0032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00013E7A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.9255 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 10149128 76 18339641243133118421 12932764 1 17531241726007618483 14325111 11 18410575097959430945 14390081 3 18411418444842507941 19973954 147 18410295826195636545 21040471 1 18338799043032598756 23552423 10 18410568530601468791 23552449 1 16249408367191500460 5084963 1 18202560653268683427 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 4.08 1.97 0.59 3.04 0.46 0 1.1 0 -0.98 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 321.359 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 17 20 10 18 5 6 11 4 15 19 3 16 7 8 2 9 14 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 15 0.15 16 0.15 2 -0.57 3 -0.56 4 0.28 6 0.71 7 0.08 8 -0.3 9 0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 9 0 0 0 0 0 0 0 1 1