126383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 7 7 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 8 8 8 10 15 10 8 12 13 6 9 7 9 7 14 9 10 11 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 8 3 9 10 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.5938 2.6811 1.1414 -1.5078 -1.0245 -2.5424 -2.3018 0.7957 -0.6242 1.7888 0.9092 1.1344 2.0936 -3.4544 2.2474 1.7315 0.0673 -1.9177 0.1563 -0.2225 0.349 0.1358 -0.5389 -0.1894 0.4286 -0.4502 -2.0249 -2.1206 0.6388 2.3174 -0.3117 0.7672 -0.2561 -1.1277 1.0519 -0.2974 1.0038 -0.6119 -0.2242 0.0061 -1.6997 0.7578 -0.5581 -0.634 0.126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001EDAF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.1911 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.583 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 16878235263295791409 12897270 3 13470690381794952016 14390081 3 16630526236807422937 18185500 45 17632292363158383097 20653085 51 16199327527895944176 21040471 1 18129382760103639638 23235685 24 18341899618773589120 23552423 10 16342589340329836575 29004967 10 18335424521572117170 369184 2 17676200307968228233 5084963 1 18201430436919604396 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 169.15 3.42 1.23 0.98 0.43 0.21 0.07 -0.67 0.54 -0.83 -0.16 0.32 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 346.421 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 8 10 2 3 6 7 4 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.65 10 0.66 12 0.36 13 0.36 14 0.27 15 0.5 2 -0.57 3 -0.99 4 -0.71 5 -0.23 6 0.57 7 -0.42 8 0.51 9 0.34 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 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 10 anion 3 4 5 9 cation 5 4 5 6 7 9 rings 10 1 0 1 0 0 0 0 1 2