129297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 18 8 9 6 15 16 6 7 10 11 8 12 9 13 14 17 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 5 8 12 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -2.9253 2.7466 -2.6755 1.9898 0.0644 1.5857 -0.7136 2.1177 -2.1897 -0.2932 -0.1585 2.0605 -0.3907 -0.5738 1.6098 1.5916 1.9164 -3.8829 1.1107 1.3427 -0.7728 -0.8673 -0.8944 -0.8006 0.2743 0.4812 0.1263 -1.8392 -0.9485 -1.6288 1.2254 0.306 -1.7121 -0.0875 0.6029 1.0089 0.5786 -0.1626 -0.6689 1.2377 -0.3322 -0.1619 0.274 -0.7694 0.0047 0.0985 -1.4067 -0.6994 -0.161 1.3592 1.6634 1.7586 -1.8485 0.3913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001F91100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.1994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 17418100913856477324 12932741 1 15864069840943851707 12932764 1 17676771980952897951 14325111 11 18342181076253802671 14390081 3 18412268358397900933 15775835 57 18410300215404468668 170605 34 18335988670169573796 21040471 1 17989201547048560230 23235687 12 18337950086964788671 23552423 10 18271529671947430471 23552449 11 17604138225673820842 29004967 10 16081091467414007230 3248919 1 18271800194820553895 5084963 1 17988364758638767790 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 162.63 4.61 1.2 0.89 1.54 0.14 -0.12 1.19 -0.01 -0.33 -0.03 -0.25 -0.12 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 304.209 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 100.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 14 25 13 20 6 10 24 9 3 18 21 22 11 19 23 7 5 16 8 15 4 2 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 15 0.36 16 0.36 17 0.06 18 0.5 2 -0.57 3 -0.57 4 -0.99 6 0.33 7 0.06 8 0.45 9 0.66 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 1 3 9 anion 9 1 1 0 0 0 0 0 1 4