151152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 6 14 7 15 8 16 9 17 9 7 8 10 9 11 12 13 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 6 1 7 8 10 1 1 7 2 6 9 11 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.4609 0.1046 -2.7087 1.8492 2.4982 -0.8156 0.1824 -2.2714 1.6222 -0.7335 -0.0633 -2.9236 -2.4104 -1.0678 0.6414 -2.5886 2.7836 0.6382 1.3723 -0.7238 -1.5508 0.6056 -0.1921 0.0073 0.0922 -0.2489 -1.2323 -0.6197 -0.0857 1.1415 0.4315 1.4678 -1.6505 -1.7094 -1.6915 0.9687 0.8426 -0.148 0.1236 -0.5861 0.5621 -0.2316 0.1601 -0.9249 1.4256 -1.094 0.0501 -2.4226 1.7742 0.5739 -0.4012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00024E7000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.5024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17313377989193666545 12897270 3 17167858634400871151 18185500 45 17202460334188636686 24536 1 18194943172344879584 29004967 10 18413103965781078530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 155.87 3.3 1.1 1.08 0.48 0.02 -0.37 0.57 0.52 -0.45 0.18 0.42 -0.13 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 294.155 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 96.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 9 2 7 10 18 8 16 13 14 6 12 17 4 11 5 15 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.68 14 0.4 15 0.4 16 0.4 17 0.5 2 -0.68 3 -0.68 4 -0.65 5 -0.57 6 0.28 7 0.34 8 0.28 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 9 anion 9 2 2 0 0 0 0 0 1 1