140734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 7 7 8 2 6 7 9 5 7 10 4 6 8 11 5 8 12 6 13 14 8 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 7 9 3 1 2 1 5 7 10 3 1 3 4 6 8 11 3 1 4 3 5 8 12 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.2108 -1.2108 1.2107 1.2109 0.0002 0.0001 -0.8215 0.8212 -2.1034 -2.1034 2.1032 2.1035 0.0003 0.0002 -1.4448 1.4443 0.1059 0.1061 0.1057 0.1059 0.9879 0.9877 -1.1995 -1.1997 0.3339 0.3343 0.3334 0.3338 1.9564 1.9561 -2.0717 -2.072 0.734 -0.734 0.734 -0.7339 -0.8027 0.8029 -0.0001 -0.0001 1.2802 -1.2802 1.2804 -1.28 -1.2974 1.2979 -0.0003 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000225BE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.7206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 10750410498922179354 13024252 1 13558578568172121070 137420 1 10999509101685941029 16945 1 18410855460128181286 21040471 1 18410573942397028453 29004967 10 17676787425486339993 369184 2 17342065149764281978 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 164.64 1.52 1.23 1.05 0 0.19 0 0.12 0 0 0 0 -0.19 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 399.179 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 79.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.18 10 0.1 11 0.1 12 0.1 15 0.1 16 0.1 2 -0.18 3 -0.18 4 -0.18 5 0.15 6 0.15 7 -0.1 8 -0.1 9 0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 1 8 1 2 3 4 5 6 7 8 rings 8 4 0 4 0 0 0 0 1 1