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18334858364201785724 9831232 110 18130799915630384510 9896288 288 18335991900428423995 99344 41 18336546033035726874 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 607.19 20.9 4.18 1.18 51.3 1.48 0.14 -1.8 2.41 -11.83 0.36 0.14 0.89 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1312.987 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 329.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 11 25 13 2 5 10 3 24 4 14 22 18 12 26 21 17 23 7 8 15 16 19 9 20 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 13 0.37 14 0.37 15 0.37 16 0.37 17 0.41 18 0.72 2 -0.84 20 0.1 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.08 31 0.28 4 -0.84 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.37 8 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 4 cation 4 3 5 6 18 cation 6 19 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 3 4 13 14 15 16 rings 6 5 6 17 18 19 21 rings 7 2 7 8 9 10 11 12 rings 31 0 0 0 0 0 0 0 1 1