612 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 5 4 11 6 12 6 5 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 4 1 5 6 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -1.3875 1.4877 1.2263 -0.7078 -1.3669 0.7481 -0.7822 -1.2848 -2.4357 -0.91 -1.0263 2.4313 1.1182 -1.0368 1.1148 -0.1118 -1.1626 0.0781 -0.3748 -0.8968 -1.2376 -2.1472 1.7604 -0.9049 0.1968 0.2617 -0.4123 0.4002 -0.4759 0.0295 1.4601 -1.536 -0.2485 -0.3365 0.8318 0.0279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000026400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.8935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.438 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 10882213463391423711 16714656 1 17834121844547879414 20096714 4 18336275552093508545 21015797 1 9294747366747806130 21040471 1 18127414453679839017 24536 1 17822010959906025104 29004967 10 17974854178968806643 5943 1 13964609868261324835 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 105.87 1.93 1.31 0.68 0 0.05 0.01 -0.19 0.17 0.1 0.03 0.04 -0.02 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 192.969 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 11 0.4 12 0.5 2 -0.65 3 -0.57 4 0.34 6 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 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 3 acceptor 3 2 3 6 anion 6 1 0 1 0 0 0 0 1 1