79014 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 4 11 5 12 6 5 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 4 1 6 5 7 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0.0701 -1.5483 1.8821 -0.0453 -1.4108 1.0522 0.0751 -1.5412 -2.2125 1.0784 0.9077 -1.4239 1.4173 -0.8637 -0.5587 0.5723 -0.0964 -0.4707 1.1704 -0.767 0.6489 -1.1664 1.9044 -0.2613 0.5693 0.6519 0.3869 -0.5601 -0.5354 -0.5126 -1.4686 -1.3902 -0.5458 -1.3693 0.4866 1.4052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000134A600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.5496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9871749087367369791 21040471 1 17548708382652737612 24536 1 18267024947085678966 29004967 10 18341895207583706762 5943 1 15242238514319432581 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 105.87 1.99 1.1 0.85 0.22 0.29 -0.04 -0.69 0.17 -0.06 0.21 -0.08 0 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 190.436 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 67.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 2 8 9 4 3 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 10 0.06 11 0.4 12 0.4 2 -0.68 3 -0.57 4 0.34 5 0.28 6 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 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 1 3 acceptor 6 1 1 0 0 0 0 0 1 3