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0.1602 0.0507 -1.0811 1.0809 -1.1829 0.9792 -0.1528 -2.1975 2.3039 -0.2617 -0.7861 1.1157 -1.8051 -0.2535 1.9207 1.6339 -1.6757 -1.4358 1.942 0.3607 1.8411 1.9082 -1.7006 -1.0897 0.9555 -0.5094 -1.5667 0.151 -0.0741 0.7542 -0.5189 -2.1203 -1.3678 -0.6598 1.0397 -2.064 1.7782 -3.0132 -2.6288 -1.853 3.1153 2.6983 2.1085 -0.7442 0.7255 -0.8479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BD56B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.2869 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187640345553281624 10087517 78 15647048223005408285 10299344 5 16200433572406250188 10638233 991 16988561338327689656 11315181 36 15791735213479122821 11719270 70 17385720284304115498 12166972 35 17418374705791194240 12236239 1 17561365063079697648 125118 31 8718825401619315118 12516196 113 18413387639939475697 12596602 18 17489591151584341083 12730499 353 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16343156834533075232 23559900 14 17676486207199577809 2747138 104 17988923404981958385 3009799 131 13551191099810492070 328310 630 13840564937890392342 4093350 32 11167955636514539324 4169191 19 13118587150804637198 4258327 124 18042421286653029940 4325135 7 18409730685898357238 445580 167 18131070455113936876 44880568 143 18186803551926005972 5385378 56 10375605788359700573 59755656 520 15482665793103262413 7226269 152 12829208866847828229 9896288 288 14836133152599672887 9996256 80 16845575292753047296 999808 66 18131071563094199631 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 519.24 23.87 1.63 1.55 20.71 0.09 -0.01 5.97 4.49 -0.53 0.11 -1.73 -0.28 1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1071.696 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 119 111 98 207 126 130 198 40 109 152 92 85 20 95 73 199 35 26 147 132 91 3 76 200 44 150 186 161 78 108 105 210 127 65 181 206 46 99 50 184 22 203 49 159 156 61 137 166 47 101 31 179 93 140 100 89 205 118 72 153 168 16 182 6 86 84 63 195 60 87 114 201 110 131 170 143 83 134 104 69 28 96 107 27 45 136 37 82 171 173 190 43 11 64 18 19 13 55 141 33 189 81 39 121 204 208 129 135 155 188 57 88 176 58 5 144 209 23 160 187 56 148 115 178 24 4 133 193 29 145 116 2 174 102 164 149 139 41 30 128 196 79 70 194 125 8 77 151 157 158 197 25 113 103 15 117 71 52 74 94 175 66 21 165 154 177 10 146 106 138 97 169 180 38 9 183 17 202 163 12 172 67 54 142 36 75 42 53 120 7 185 90 123 68 80 32 167 14 191 124 162 62 112 122 34 51 59 192 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.57 12 0.57 17 0.41 18 -0.14 19 -0.14 2 -0.81 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 0.14 25 0.14 26 0.14 3 -0.73 4 0.06 45 0.37 5 0.3 52 0.15 53 0.15 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 cation 1 3 donor 6 18 19 20 21 22 23 rings 6 2 4 6 7 8 9 rings 7 5 10 11 13 14 15 16 rings 26 0 0 0 0 0 0 0 1 2