637923 1 2 3 4 5 6 7 8 9 10 11 12 17 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 4 3 4 6 5 7 8 9 10 11 12 1 2 1 1 1 1 1 1 1 1 1 2 4 6 3 7 5 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 2.4624 -0.0634 -1.1681 1.2594 -2.4903 -0.1166 -1.1222 1.2215 1.608 -3.2403 -2.8142 -2.4561 0.6278 -0.1329 -0.1845 -0.6781 0.3677 0.3197 -0.6413 -1.1412 -1.4264 -0.429 1.136 0.8168 -0.083 0.4021 -0.3562 -0.025 0.0621 1.3897 -1.3413 -1.0156 0.6928 0.0723 -0.6467 1.0597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BBE300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.1387 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 18260546744744235986 14390081 3 18341891909001539104 16714656 1 16774080674048103757 20096714 4 18408603690616669940 29004967 10 17748832890594613705 5460574 1 9295289443318430851 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 104.77 3.72 0.84 0.68 0.08 0 0 0.98 0.13 -0.24 0.01 0.01 0 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 171.497 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 72.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.29 2 -0.29 3 -0.29 4 0.43 5 0.14 6 0.15 7 0.15 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 1 1 5 hydrophobe 5 0 0 0 1 1 0 0 1 1