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17894908517010285429 59755656 520 17895192246855485747 6081469 158 18040429993315990509 9831232 110 17986402084019834742 9953998 17 16056600967867830503 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 503.16 26.36 2.17 1.14 1.43 0.27 0.1 16.99 -0.5 0.22 -0.55 0.33 0.31 -3.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1078.087 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.8 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 39 35 64 59 83 44 30 61 29 65 81 69 57 49 17 15 27 3 85 67 66 41 43 82 26 76 50 9 2 72 68 52 47 71 38 19 24 42 25 18 7 21 12 54 56 78 63 48 45 34 16 32 77 46 58 33 22 73 51 74 23 11 75 10 70 14 55 31 79 5 6 20 40 80 84 53 4 13 8 60 62 36 28 37 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.08 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 -0.15 16 0.41 17 0.16 18 0.46 19 -0.01 2 -0.56 20 0.05 21 0.08 22 -0.15 23 0.16 24 0.14 25 0.16 26 -0.37 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.58 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.57 7 -0.62 8 0.23 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 cation 1 4 donor 1 7 acceptor 3 4 5 16 cation 3 4 6 18 cation 5 1 6 18 19 21 rings 6 2 3 9 10 11 12 rings 6 5 13 14 15 16 17 rings 6 7 20 22 23 24 25 rings 26 0 0 0 0 0 0 0 1 3