439846 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 3 12 4 13 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 3 1 5 4 6 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.4913 1.9387 -0.4506 0.7535 -1.7502 -0.3444 0.8241 0.716 -1.7691 -2.6056 -1.893 -0.5984 1.9916 1.3543 -0.0038 0.0172 -0.6843 -0.6834 0.0812 -1.7275 -0.6556 -1.7086 -0.1398 -0.7107 1.3136 -0.0517 -0.1573 0.122 0.3389 -0.2766 -0.027 1.4268 0.0469 -1.3702 0.3547 0.3884 -1.113 -1.1231 1.0917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B62600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.5937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.305 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9151183038461374747 16714656 1 18343027726177609958 20096714 4 17832708967631735392 21015797 1 9799103250440227827 29004967 10 18336553814603526011 5460574 1 8862952670751976019 5943 1 10571267636513130581 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 91.16 2.08 1.08 0.63 0.3 0.31 0.01 -0.43 0.04 -0.19 -0.09 -0.03 -0.02 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 155.067 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 62.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 6 1 -0.68 12 0.4 13 0.4 2 -0.68 3 0.28 4 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 1 1 0 0 0 0 0 1 1