7943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 8 8 8 9 9 9 6 8 7 9 6 7 6 7 10 11 12 13 14 15 16 17 1 1 1 1 2 2 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 17 2.3374 -2.3373 1.3628 -1.3629 0 1.2817 -1.2818 3.6346 -3.6346 -0.0008 0.0008 3.7634 3.7749 4.3819 -3.7729 -3.7656 -4.3817 -0.7999 -0.7998 1.2895 1.2893 -0.7277 0.0693 0.0693 -0.1949 -0.195 -1.3453 -1.362 0.411 0.4136 -0.9929 0.4133 0.4111 -0.993 0.0007 0.0015 -0.0022 0.0002 -0.0112 -0.0046 -0.0018 0.0099 0.0075 -0.9162 0.8823 0.9118 -0.8887 0.0135 -0.8914 0.909 0.0096 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F0700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.1243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.229 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410573989467640867 14325111 11 18410855451548783206 20201158 50 18410857654978146163 23552423 10 18188490293046302519 29004967 10 17632579323130168562 5084963 1 18411981364330095296 5460574 1 9223229650347035078 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 161.74 5.68 1.07 0.57 0 0.26 0 -0.82 0.03 0 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 303.285 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 5 8 6 9 7 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.43 2 -0.43 3 -0.57 4 -0.57 5 0.12 6 0.66 7 0.66 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 1 4 acceptor 1 5 anion 9 0 0 0 0 0 0 0 1 1