60027735 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 1 1 1 1 1 1 7 3 8 3 12 3 1 1 2 3 3 3 4 4 5 5 5 6 12 6 4 5 7 6 8 9 10 11 1 1 2 2 1 1 1 1 1 1 1 3 5 7 4 6 8 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 1.9587 1.373 -1.3483 -0.2928 -2.7636 1.073 -1.2081 -0.4156 -3.2826 -3.2835 -2.8336 2.8869 -0.9666 1.2385 0.3243 -0.5 -0.153 0.0567 1.4021 -1.5776 0.2223 0.2218 -1.2454 -0.6492 -0.0003 -0.0002 0.0004 0.0005 -0.0005 0.0002 0.0004 0.0004 -0.8878 0.8864 -0.0008 -0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0393F35700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.05.21 5.4465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 20.353 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 139733 1 9222931678348128002 14390081 3 18200875196485629705 20096714 4 18340206396320132672 21040471 1 18266459995455899360 24536 1 18337661001279616649 29004967 10 18410575041877105322 5460574 1 9295289443402865859 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.05.21 111.74 3.28 0.98 0.58 1.55 0.11 0 -0.24 0 -0.48 0 0.06 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 204.217 Shape Volume 7 1.8.1 OEShape openeye.com 2012.05.21 71.3 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 9 1 -0.65 12 0.5 2 -0.57 3 -0.29 4 -0.14 5 0.14 6 0.71 7 0.15 8 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 2 acceptor 1 5 hydrophobe 3 1 2 6 anion 6 0 0 0 1 1 0 3 1 1