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16766198030275962398 11377469 6 17338449877795786855 12107183 9 18334286579669162038 12128747 34 15070841384815449836 12293681 160 17775019993989147082 12293681 25 11278032744538236162 13009979 54 17195734359432051531 13911987 19 18409724067681458389 14068700 675 17627790808685292022 15082195 135 18266435716565224511 15131766 46 18343021056848442277 15297060 5 18341336681415198797 15439362 3 18410016507809577830 19315958 150 18265071171875885387 19319366 153 18201163143914940215 21756936 100 17459187555037890440 23522609 53 17773605919416210081 23559900 14 17900536775504417895 25222932 49 16950574306904461267 25223398 141 18267016344113658970 437795 70 16128389150537764713 5252454 2 18343862204380248143 57527295 17 17203614795607048422 5951187 136 17316744488003841269 6677587 24 17826197801584939901 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 717.15 14.04 5.4 3.79 5.03 10.27 3.34 -19.32 -7.2 -4.81 -1.52 2.34 -4.39 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1545.222 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393.4 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 21 88 82 18 69 33 26 111 83 17 28 91 41 112 103 30 22 44 29 73 57 113 75 96 102 70 97 38 94 98 37 40 72 76 4 59 78 80 20 65 14 109 43 95 92 49 42 108 62 101 68 63 8 46 52 93 58 31 85 110 50 55 9 39 105 25 66 79 45 87 24 104 51 47 54 10 99 74 11 84 56 90 15 35 27 89 53 23 100 19 32 77 36 86 7 34 67 71 106 13 60 12 6 107 3 5 48 64 2 61 81 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.3 11 0.12 12 0.57 13 0.18 14 0.57 15 0.09 16 0.2 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.08 34 -0.15 35 0.28 36 0.28 37 0.28 4 -0.36 41 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 -0.63 8 -0.73 9 0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 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 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 3 17 25 26 hydrophobe 6 11 13 18 19 21 24 rings 6 15 22 23 27 28 31 rings 6 20 29 30 32 33 34 rings 6 6 7 9 10 11 13 rings 37 1 0 1 0 0 0 0 1 5