87206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 3 4 5 6 8 16 15 7 9 10 8 11 12 13 14 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.5596 3.9338 -2.6008 -1.5811 -1.7592 -0.0715 1.1575 2.481 -0.0758 -0.0893 1.1149 1.1229 2.5321 2.5515 -2.5974 3.6618 0.1728 0.4505 -1.0635 1.0156 0.7218 -0.7783 0.1218 -0.6408 -1.3936 -1.4333 0.7995 0.7584 -1.2694 -1.2996 -1.4677 1.0726 0.0123 -0.0036 -0.2058 -1.1689 1.3411 0.009 0.0223 -0.0064 -0.8965 0.8854 -0.8403 0.9161 -0.9015 0.8652 -1.1053 -1.1602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000154A600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.1647 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.351 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 18187652353933622810 14325111 11 18411418397697971062 14390081 3 17968090898357519780 14577589 140 7925637712855820936 3248919 1 17917142802360167590 5084963 1 18408882957858884170 5460574 1 9151175354986428270 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 154.73 5.52 1.03 0.91 4.78 0.04 -0.08 -0.4 0.02 -0.3 0.07 -0.5 -0.26 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 260.322 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 6 3 1 7 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 1.38 15 0.5 16 0.18 2 -0.41 3 -0.68 4 -0.65 5 -0.65 6 0.11 8 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 1 3 4 5 anion 8 0 0 0 0 0 0 0 1 1