98 1 2 3 4 5 6 7 8 9 10 11 16 8 8 8 6 6 6 1 1 1 1 1 1 2 3 3 4 5 5 5 6 5 10 6 7 11 7 6 8 9 7 1 1 2 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 2.9238 0.3785 -2.0521 -1.5043 1.2675 0.2055 -1.2189 1.1498 1.16 2.8256 -2.9939 -0.0919 1.4622 0.8232 -1.4048 -0.8163 0.2524 -0.2249 -1.4546 -1.4149 0.5688 0.5496 0.0091 0.0107 -0.0056 0.0208 -0.0204 -0.002 -0.0126 0.8595 -0.929 -1.154 0.0122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000006200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.2 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.368 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18341037623274609338 139733 1 9223232944491914630 14390081 3 18273208686437756704 16714656 1 18338518534444648244 21040471 1 18266459802134937261 23552423 10 18260271815566995646 29004967 10 18341617027094825586 5460574 1 9223227451292046566 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 130.3 3.38 1.25 0.59 1.72 0.04 0 -0.18 0.01 -0.34 0.01 0.09 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 237.081 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 83.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.41 10 0.18 11 0.5 2 -0.57 3 -0.65 4 -0.57 5 0.29 6 0.51 7 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 7 anion 7 0 0 0 0 0 0 0 1 5