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18337671920394868746 4144715 1 17765146169710113018 4461854 278 16895410974693896211 5385378 56 17981620569642454163 59755656 215 17907582776722452301 6679774 75 17832408071651741728 70251023 43 18334300911363236035 79837 15 17474396768413899722 9981440 41 17112419909572303160 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.3 10.49 9.38 1.34 11.04 0.39 0.32 -12.14 -3.26 -13.5 -2.89 -1.17 -0.18 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1403.177 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 362.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 52 33 36 20 38 13 27 45 5 43 35 28 34 30 50 4 44 18 6 40 37 19 26 41 53 1 32 24 12 39 21 31 48 51 15 8 14 22 29 49 9 17 47 10 23 11 46 42 7 25 16 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 18 0.05 2 -0.68 20 0.58 23 -0.15 25 0.28 26 -0.15 27 0.69 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 34 0.28 4 -0.36 5 -0.66 51 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.37 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 31 32 33 hydrophobe 4 18 21 22 24 rings 5 7 11 15 19 23 rings 6 19 23 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 34 1 0 1 0 0 0 0 1 2