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9937071 3 17917715687095444278 9953998 17 14476957900360754597 9962374 69 18130783499489833940 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.59 48.57 1.89 1.07 82.22 0.23 0.03 -25.09 -0.62 -0.54 0.33 -1.28 -0.12 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1363.828 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 349.7 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 8 50 62 34 38 48 30 37 40 24 6 7 28 77 36 9 61 19 1 73 53 78 71 16 56 54 75 18 2 65 41 26 32 76 58 63 44 42 4 51 31 39 17 10 70 5 23 21 3 66 52 79 47 67 22 60 57 12 33 45 69 80 64 27 72 68 55 13 29 11 46 35 74 25 15 43 49 59 14 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.57 18 0.69 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.27 25 0.27 26 0.3 27 0.3 28 0.27 29 -0.15 3 -0.57 31 0.28 32 0.57 33 0.06 4 -0.73 49 0.37 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 6 -0.81 64 0.15 7 -0.66 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 6 19 20 21 22 23 29 rings 6 6 7 24 25 26 27 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings 33 0 0 0 0 0 0 0 1 3