7929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 5 5 6 7 7 7 8 8 8 3 4 7 3 5 8 9 6 10 6 11 12 13 14 15 16 17 18 2 1 1 1 2 1 1 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 18 -1.2079 1.2081 0.0003 -1.2082 1.2079 -0.0003 -2.4997 2.4998 0.0004 -2.1426 2.1422 -0.0004 -3.2905 -2.8097 -2.4088 2.4107 3.2925 2.8061 -0.3369 -0.3365 -1.0341 1.058 1.0583 1.7555 -1.0822 -1.082 -2.1217 1.6128 1.6135 2.8417 -0.5045 -1.2975 -2.0276 -2.0252 -0.5025 -1.3014 0.0004 -0.0006 0 0.0004 -0.0004 0 -0.0004 0.0005 0.0037 0.0025 0.0016 0.0011 -0.491 1.027 -0.5459 -0.5492 -0.4849 1.0282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001EF900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.3641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340472409746893970 14128692 85 18411144644787511742 18185500 45 18410012126125121195 21040471 1 17041479990573336805 23552423 10 18260272906356638158 241688 4 18409166580203373992 2748010 2 18410851066382048828 29004967 10 18263645241488758283 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 164.64 2.91 1.74 0.62 0 0.51 0 -1.43 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 336.122 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 91.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.14 10 0.15 11 0.15 12 0.15 2 -0.14 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.14 8 0.14 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 1 2 3 4 5 6 rings 8 0 0 0 0 0 0 0 1 1