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17485356782567917578 6086070 43 18057901314834104519 70251023 43 17168141213400299612 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 865.16 17.1 6.88 3.96 52.15 8.38 -1.7 -20.13 -3.38 -6.44 -5.53 -7.68 1.6 -4.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1818.855 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 485.7 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 46 41 51 14 42 25 49 30 52 27 53 32 29 44 33 48 6 37 22 36 28 47 10 35 40 5 50 39 15 18 45 38 24 19 11 34 31 23 7 21 43 20 9 13 26 17 16 8 12 2 4 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings 45 2 1 1 0 0 0 0 1 2