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-1.7269 -1.0744 3.5122 2.684 -0.129 0.4458 -2.4742 -1.0486 -0.2139 -0.5522 1.3274 0.2252 0.2711 -0.3351 3.6518 -1.0053 1.9421 -3.2595 -0.4265 -2.3896 -0.9229 -1.3371 -0.2361 -2.3766 -1.1659 0.8554 0.6216 2.2051 1.196 -0.4405 -0.8335 0.7495 -0.8366 0.8521 0.3398 0.0608 -2.2226 -2.8005 -1.3517 -1.6055 -2.1011 4.3272 3.9376 2.9609 1.987 -0.0091 -3.0237 -0.5418 -1.3008 -0.0503 -1.6139 1.6395 1.9467 1.5602 1.2883 0.7033 -1.4813 2.4848 2.3989 2.1063 -2.7557 -4.2639 -3.3779 -3.2221 0.0299 -0.8481 -0.337 -1.3055 -3.009 -2.7641 -2.4763 3.8306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 045DF0A400000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.9882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 18187941550892610892 11828532 37 18336267963693788911 12355185 1 18260834778094160689 14295343 760 18130212813872992626 14674994 50 17769964306364971464 15001296 14 18261103115119197893 15160629 131 17693374860516395223 15781502 589 18124310768783660940 17909252 39 18127697251533311849 19311894 1 18340492158128112853 19315092 285 14978235194487346429 20764821 26 18125470620101088853 21792965 25 9582662089844749734 437795 70 18411140208081085102 474144 1 17751338635124963385 9831354 38 18189356665866115772 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 767.39 13.55 6.86 3.81 1.95 7.4 4 -9.96 -10.73 0.24 0.02 1.81 -2.46 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1525.407 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453.7 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 5 40 78 47 55 67 41 7 60 102 167 108 44 139 150 80 88 87 77 2 99 145 106 182 45 86 66 100 38 176 82 36 164 73 64 184 169 90 119 19 127 4 162 76 29 129 15 112 81 101 62 157 98 39 6 156 58 148 168 52 107 50 163 171 95 16 124 173 17 48 33 57 65 18 85 170 183 132 105 74 110 34 160 135 42 153 32 115 22 79 141 72 92 31 174 134 159 14 94 91 35 103 178 123 131 120 140 27 20 113 30 137 59 26 133 97 37 75 25 180 151 142 51 114 69 138 96 144 126 70 172 53 136 109 158 146 143 23 93 8 175 84 125 130 104 54 10 83 3 49 177 28 21 116 149 147 111 24 154 121 166 46 185 1 179 117 71 13 181 165 56 118 43 161 63 9 12 122 11 128 61 68 89 155 152 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 0.42 24 0.14 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 0.71 31 -0.29 34 -0.15 35 -0.29 36 0.14 37 -0.14 38 0.71 4 -0.65 5 -0.57 52 0.4 56 0.15 6 -0.57 60 0.15 66 0.15 7 0.28 70 0.15 71 0.15 72 0.15 79 0.15 80 0.15 83 0.15 87 0.5 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 30 anion 4 21 24 27 28 hydrophobe 6 3 22 23 35 37 38 rings 39 7 7 0 5 0 5 0 1 7