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1.4133 -0.5796 -0.0149 0.221 1.4545 -0.8698 -0.0379 0.254 -0.2565 0.0616 -0.2106 -1.4561 -0.3323 -1.1873 0.1071 -0.4274 0.565 -1.8819 -0.1084 -0.376 -2.0306 -0.3277 1.4128 2.4039 2.0927 -1.3036 0.2417 2.3705 0.8053 -1.3114 -1.0375 0.1018 -0.0696 0.9226 -2.1294 -0.1218 2.1984 -1.6429 0.3149 -0.6372 0.2074 1.0868 1.2908 -1.9184 -2.4369 -2.4039 -0.0663 -0.5436 -2.1369 -1.6124 -3.0315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AED3E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 146.2516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18272655644636264323 10763959 59 17894915122569558100 11007060 377 18113339730372254635 11101153 10 18342742948630063881 11386260 185 18411423925869884668 11991303 11 17846210120181468359 12166972 35 18409451413992547117 12236239 1 18131074822546674088 13690498 29 18268980055787869791 13782708 43 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-1.97 0.19 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1338.168 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 124 22 156 142 151 149 143 106 28 155 109 125 105 128 77 133 59 146 113 4 153 62 83 41 148 116 158 44 114 110 35 23 137 60 97 16 84 135 90 102 136 98 78 42 127 29 53 152 82 150 80 38 56 139 75 63 70 126 141 72 47 118 91 55 88 13 112 5 26 111 49 20 117 92 138 18 25 132 89 144 65 15 34 129 36 157 121 12 108 147 31 104 145 52 51 85 37 131 107 120 94 95 103 14 134 45 101 33 58 81 100 74 119 115 68 159 96 73 30 54 21 40 66 123 64 11 140 71 76 67 9 2 10 8 48 46 24 122 86 87 99 154 130 61 79 19 93 57 50 17 69 43 6 39 7 27 3 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.65 14 0.12 15 0.41 16 0.78 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.31 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.37 29 0.37 3 -0.36 30 -0.15 31 -0.15 32 0.28 4 -0.48 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 49 0.15 5 -0.87 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.62 7 -0.84 8 0.3 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 cation 3 1 2 16 anion 3 5 6 15 cation 6 14 17 19 23 24 25 rings 6 21 22 26 27 30 31 rings 6 6 15 18 20 21 22 rings 6 8 9 10 11 12 13 rings 32 0 0 0 0 0 0 0 1 2