136880 1 2 3 4 5 6 7 8 9 10 11 16 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 3 5 3 4 6 7 8 9 5 10 11 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 -1.4577 1.2298 0.0351 0.759 -0.5662 2.0305 1.6347 0.0445 0.0323 1.4515 -1.0569 -0.3318 -0.433 -1.3552 0.9786 1.1414 -0.6559 -0.5796 -1.7358 -2.2072 1.808 2.1016 0.0971 0.1155 -0.1279 -0.0332 -0.0514 -0.5975 1.1236 -1.1549 0.558 -0.0932 -0.1326 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000216B000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.6719 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 139733 1 9511167551926044899 16714656 1 18339091461796982878 20096714 4 17834400390193064985 21015797 1 9295280642793336768 21040471 1 18050850214914343649 5943 1 10731075436618757949 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 106.75 1.58 1.48 0.64 0.26 0.05 0 0.04 0.07 -0.06 -0.06 0.02 0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 193.69 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68.3 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 7 1 -0.33 10 0.15 11 0.15 2 0.14 3 0.23 4 -0.29 5 -0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 5 1 2 3 4 5 rings 5 0 0 0 0 0 0 0 1 1