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OpenEye Scientific Software 2019.06.18 113.3048 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17323506394151902477 11007060 377 17774717684131799872 11135926 11 18337399248961560396 11479125 193 16735536328218259036 11513181 2 17702385044155774094 11828532 37 15121796280569120895 13690498 29 17604436331006430131 15001296 14 17974851979676454195 16067689 391 17628662772919476542 17809404 112 18335981987185033199 19311894 1 18058734752773696182 20764821 26 18269844284009732707 20775530 9 17981046306186200802 22393880 68 17531244014735168105 354706 35 18337662036689112455 46939830 39 17675925391807889756 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 754.45 13.82 4.36 2.76 9.6 2.06 0.56 -1.21 5.92 -0.31 -0.36 -3 -0.26 1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1629.53 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 410.5 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 1 132 81 20 107 68 104 89 49 64 10 105 99 114 37 58 85 79 18 131 101 139 90 116 102 94 55 76 40 43 134 61 13 46 123 93 3 80 42 111 14 72 87 11 138 51 41 126 125 118 53 66 2 17 136 77 115 21 119 5 35 117 91 36 67 95 120 98 47 34 74 56 19 48 22 73 50 69 16 109 135 75 130 6 128 7 92 129 29 96 60 32 133 88 84 38 33 112 54 63 113 83 124 103 106 137 8 59 4 78 127 86 23 82 52 15 122 39 45 25 140 100 9 62 70 108 110 141 71 65 24 57 30 12 26 44 31 28 121 27 97 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.43 10 0.06 11 -0.29 12 0.14 13 0.57 14 0.29 15 0.44 17 -0.29 18 -0.14 19 -0.14 2 -0.57 22 0.28 24 -0.14 25 -0.15 26 -0.15 27 0.78 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 46 0.15 5 -0.73 55 0.15 58 0.37 6 0.44 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 16 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 donor 5 14 18 19 20 21 rings 6 18 20 25 28 30 34 rings 6 19 21 26 29 31 35 rings 6 24 32 33 36 37 38 rings 38 3 0 3 1 1 0 0 1 4