28020 1 2 3 4 5 6 7 8 9 16 16 8 8 8 8 8 1 1 1 1 1 1 2 2 3 4 2 3 5 6 4 7 8 9 1 1 2 2 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 0.8362 -1.1386 0.8469 -1.7046 1.448 1.2835 -1.5714 0.3784 -2.5936 -0.0248 0.0733 0.0662 -1.2235 1.1743 -1.3453 1.2798 -0.6642 -1.0356 0.0838 0.6347 -1.5433 -0.1294 0.62 0.4787 -0.1444 -2.0116 -0.5123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00006D7400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.7978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.352 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 15819322324785762846 20096714 4 18337674092376968745 21040471 1 18264212404873882977 24536 1 17240493523709342881 29004967 10 18045504368153290955 5943 1 11986345294993554692 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 122.41 2.15 1.33 1.01 0.48 0.07 -0.32 0 0.09 0.09 0.13 -0.28 -0.04 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 204.944 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 83.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 1.56 2 0.48 3 -0.68 4 -0.55 5 -0.65 6 -0.65 7 -0.5 8 0.5 9 0.5 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 4 1 3 acceptor 1 5 acceptor 1 6 acceptor 4 1 3 5 6 anion 7 0 0 0 0 0 0 0 1 1