d2.mlm - MolMeccano...

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Unformatted text preview: # MolMeccano format (*.mlm). @Model @Comment_line @Alias @Force_field C:/Users/dbonventre/Desktop/d2.mlm -PMMA- metilmetacrilato PMMA AMBER94 @Temperature @Pressure 298.15 0 @Table Atoms 24000 str str double double double str double double double str ID Element X Y Z Flag R* Epsilon Mass Comment 0 C -2.43265 0.46367 0.82246 1 H -2.75563 1.16028 0.04842 2 H -3.21328 0.34832 1.57840 3 H -2.22886 -0.51577 0.38761 4 C -0.07207 1.18797 0.36011 5 H -0.06259 2.21577 -0.00033 6 H 0.91860 0.93333 0.75062 7 H -0.29892 0.51511 -0.47427 8 C -1.14273 0.99303 1.47058 9 C -1.43092 2.25429 2.19470 10 O -1.84406 2.24635 3.47334 11 O -1.29538 3.34004 1.66713 12 C -3.22994 1.87892 3.51861 13 H -3.31664 2.67826 4.27390 14 H -3.83754 1.31922 4.22160 15 H -2.73827 0.91672 3.62372 16 C -0.65160 -0.09895 2.43469 17 H -0.13668 -0.86784 1.86228 18 H -1.49789 -0.56906 2.96331 19 H 0.06223 0.34308 3.14722 20 C -2.43265 0.46367 0.82246 21 H -2.75563 1.16028 0.04842 22 H -3.21328 0.34832 1.57840 23 H -2.22886 -0.51577 0.38761 - double str Q Type str str double Mol Res Qint 0.0000 - 0 1 0.0000 0.0000 - 0 1 0.0000 0.0000 - 0 1 0.0000 0.0000 - 0 1 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 2 0.0000 0.0000 - 0 3 0.0000 0.0000 - 0 3 0.0000 0.0000 - 0 3 0.0000 0.0000 - 0 3 0.0000 0.0000 - 1 5 0.0000 0.0000 - 1 5 0.0000 0.0000 - 1 5 0.0000 0.0000 - 1 5 0.0000 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 - C H H H C C O O C H H H C H H H C H H H C H H H C C O O C H H H - -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 - 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 - 0.36011 0.0000 - 1 6 0.0000 -0.00033 0.0000 - 1 6 0.0000 0.75062 0.0000 - 1 6 0.0000 -0.47427 0.0000 - 1 6 0.0000 1.47058 0.0000 - 1 6 0.0000 2.19470 0.0000 - 1 6 0.0000 3.47334 0.0000 - 1 6 0.0000 1.66713 0.0000 - 1 6 0.0000 3.51861 0.0000 - 1 6 0.0000 4.27390 0.0000 - 1 6 0.0000 4.22160 0.0000 - 1 6 0.0000 3.62372 0.0000 - 1 6 0.0000 2.43469 0.0000 - 1 7 0.0000 1.86228 0.0000 - 1 7 0.0000 2.96331 0.0000 - 1 7 0.0000 3.14722 0.0000 - 1 7 0.0000 0.82246 0.0000 - 2 9 0.0000 0.04842 0.0000 - 2 9 0.0000 1.57840 0.0000 - 2 9 0.0000 0.38761 0.0000 - 2 9 0.0000 0.36011 0.0000 - 2 10 0.0000 -0.00033 0.0000 - 2 10 0.0000 0.75062 0.0000 - 2 10 0.0000 -0.47427 0.0000 - 2 10 0.0000 1.47058 0.0000 - 2 10 0.0000 2.19470 0.0000 - 2 10 0.0000 3.47334 0.0000 - 2 10 0.0000 1.66713 0.0000 - 2 10 0.0000 3.51861 0.0000 - 2 10 0.0000 4.27390 0.0000 - 2 10 0.0000 4.22160 0.0000 - 2 10 0.0000 3.62372 0.0000 - 2 10 0.0000 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 - C H H H C H H H C H H H C C O O C H H H C H H H C H H H C H H H - -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 - -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 - 2.43469 0.0000 - 2 11 0.0000 1.86228 0.0000 - 2 11 0.0000 2.96331 0.0000 - 2 11 0.0000 3.14722 0.0000 - 2 11 0.0000 0.82246 0.0000 - 3 13 0.0000 0.04842 0.0000 - 3 13 0.0000 1.57840 0.0000 - 3 13 0.0000 0.38761 0.0000 - 3 13 0.0000 0.36011 0.0000 - 3 14 0.0000 -0.00033 0.0000 - 3 14 0.0000 0.75062 0.0000 - 3 14 0.0000 -0.47427 0.0000 - 3 14 0.0000 1.47058 0.0000 - 3 14 0.0000 2.19470 0.0000 - 3 14 0.0000 3.47334 0.0000 - 3 14 0.0000 1.66713 0.0000 - 3 14 0.0000 3.51861 0.0000 - 3 14 0.0000 4.27390 0.0000 - 3 14 0.0000 4.22160 0.0000 - 3 14 0.0000 3.62372 0.0000 - 3 14 0.0000 2.43469 0.0000 - 3 15 0.0000 1.86228 0.0000 - 3 15 0.0000 2.96331 0.0000 - 3 15 0.0000 3.14722 0.0000 - 3 15 0.0000 0.82246 0.0000 - 4 17 0.0000 0.04842 0.0000 - 4 17 0.0000 1.57840 0.0000 - 4 17 0.0000 0.38761 0.0000 - 4 17 0.0000 0.36011 0.0000 - 4 18 0.0000 -0.00033 0.0000 - 4 18 0.0000 0.75062 0.0000 - 4 18 0.0000 -0.47427 0.0000 - 4 18 0.0000 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 - C C O O C H H H C H H H C H H H C H H H C C O O C H H H C H H H - -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 - 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 - 1.47058 0.0000 - 4 18 0.0000 2.19470 0.0000 - 4 18 0.0000 3.47334 0.0000 - 4 18 0.0000 1.66713 0.0000 - 4 18 0.0000 3.51861 0.0000 - 4 18 0.0000 4.27390 0.0000 - 4 18 0.0000 4.22160 0.0000 - 4 18 0.0000 3.62372 0.0000 - 4 18 0.0000 2.43469 0.0000 - 4 19 0.0000 1.86228 0.0000 - 4 19 0.0000 2.96331 0.0000 - 4 19 0.0000 3.14722 0.0000 - 4 19 0.0000 0.82246 0.0000 - 5 21 0.0000 0.04842 0.0000 - 5 21 0.0000 1.57840 0.0000 - 5 21 0.0000 0.38761 0.0000 - 5 21 0.0000 0.36011 0.0000 - 5 22 0.0000 -0.00033 0.0000 - 5 22 0.0000 0.75062 0.0000 - 5 22 0.0000 -0.47427 0.0000 - 5 22 0.0000 1.47058 0.0000 - 5 22 0.0000 2.19470 0.0000 - 5 22 0.0000 3.47334 0.0000 - 5 22 0.0000 1.66713 0.0000 - 5 22 0.0000 3.51861 0.0000 - 5 22 0.0000 4.27390 0.0000 - 5 22 0.0000 4.22160 0.0000 - 5 22 0.0000 3.62372 0.0000 - 5 22 0.0000 2.43469 0.0000 - 5 23 0.0000 1.86228 0.0000 - 5 23 0.0000 2.96331 0.0000 - 5 23 0.0000 3.14722 0.0000 - 5 23 0.0000 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 - C H H H C H H H C C O O C H H H C H H H C H H H C H H H C C O O - -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 - 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 - 0.82246 0.0000 - 6 25 0.0000 0.04842 0.0000 - 6 25 0.0000 1.57840 0.0000 - 6 25 0.0000 0.38761 0.0000 - 6 25 0.0000 0.36011 0.0000 - 6 26 0.0000 -0.00033 0.0000 - 6 26 0.0000 0.75062 0.0000 - 6 26 0.0000 -0.47427 0.0000 - 6 26 0.0000 1.47058 0.0000 - 6 26 0.0000 2.19470 0.0000 - 6 26 0.0000 3.47334 0.0000 - 6 26 0.0000 1.66713 0.0000 - 6 26 0.0000 3.51861 0.0000 - 6 26 0.0000 4.27390 0.0000 - 6 26 0.0000 4.22160 0.0000 - 6 26 0.0000 3.62372 0.0000 - 6 26 0.0000 2.43469 0.0000 - 6 27 0.0000 1.86228 0.0000 - 6 27 0.0000 2.96331 0.0000 - 6 27 0.0000 3.14722 0.0000 - 6 27 0.0000 0.82246 0.0000 - 7 29 0.0000 0.04842 0.0000 - 7 29 0.0000 1.57840 0.0000 - 7 29 0.0000 0.38761 0.0000 - 7 29 0.0000 0.36011 0.0000 - 7 30 0.0000 -0.00033 0.0000 - 7 30 0.0000 0.75062 0.0000 - 7 30 0.0000 -0.47427 0.0000 - 7 30 0.0000 1.47058 0.0000 - 7 30 0.0000 2.19470 0.0000 - 7 30 0.0000 3.47334 0.0000 - 7 30 0.0000 1.66713 0.0000 - 7 30 0.0000 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 - C H H H C H H H C H H H C H H H C C O O C H H H C H H H C H H H - -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 - 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 - 3.51861 0.0000 - 7 30 0.0000 4.27390 0.0000 - 7 30 0.0000 4.22160 0.0000 - 7 30 0.0000 3.62372 0.0000 - 7 30 0.0000 2.43469 0.0000 - 7 31 0.0000 1.86228 0.0000 - 7 31 0.0000 2.96331 0.0000 - 7 31 0.0000 3.14722 0.0000 - 7 31 0.0000 0.82246 0.0000 - 8 33 0.0000 0.04842 0.0000 - 8 33 0.0000 1.57840 0.0000 - 8 33 0.0000 0.38761 0.0000 - 8 33 0.0000 0.36011 0.0000 - 8 34 0.0000 -0.00033 0.0000 - 8 34 0.0000 0.75062 0.0000 - 8 34 0.0000 -0.47427 0.0000 - 8 34 0.0000 1.47058 0.0000 - 8 34 0.0000 2.19470 0.0000 - 8 34 0.0000 3.47334 0.0000 - 8 34 0.0000 1.66713 0.0000 - 8 34 0.0000 3.51861 0.0000 - 8 34 0.0000 4.27390 0.0000 - 8 34 0.0000 4.22160 0.0000 - 8 34 0.0000 3.62372 0.0000 - 8 34 0.0000 2.43469 0.0000 - 8 35 0.0000 1.86228 0.0000 - 8 35 0.0000 2.96331 0.0000 - 8 35 0.0000 3.14722 0.0000 - 8 35 0.0000 0.82246 0.0000 - 9 37 0.0000 0.04842 0.0000 - 9 37 0.0000 1.57840 0.0000 - 9 37 0.0000 0.38761 0.0000 - 9 37 0.0000 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 - C H H H C C O O C H H H C H H H C H H H C H H H C C O O C H H H - -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 - 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 - 0.36011 0.0000 - 9 38 0.0000 -0.00033 0.0000 - 9 38 0.0000 0.75062 0.0000 - 9 38 0.0000 -0.47427 0.0000 - 9 38 0.0000 1.47058 0.0000 - 9 38 0.0000 2.19470 0.0000 - 9 38 0.0000 3.47334 0.0000 - 9 38 0.0000 1.66713 0.0000 - 9 38 0.0000 3.51861 0.0000 - 9 38 0.0000 4.27390 0.0000 - 9 38 0.0000 4.22160 0.0000 - 9 38 0.0000 3.62372 0.0000 - 9 38 0.0000 2.43469 0.0000 - 9 39 0.0000 1.86228 0.0000 - 9 39 0.0000 2.96331 0.0000 - 9 39 0.0000 3.14722 0.0000 - 9 39 0.0000 0.82246 0.0000 - 10 41 0.0000 0.04842 0.0000 - 10 41 0.0000 1.57840 0.0000 - 10 41 0.0000 0.38761 0.0000 - 10 41 0.0000 0.36011 0.0000 - 10 42 0.0000 -0.00033 0.0000 - 10 42 0.0000 0.75062 0.0000 - 10 42 0.0000 -0.47427 0.0000 - 10 42 0.0000 1.47058 0.0000 - 10 42 0.0000 2.19470 0.0000 - 10 42 0.0000 3.47334 0.0000 - 10 42 0.0000 1.66713 0.0000 - 10 42 0.0000 3.51861 0.0000 - 10 42 0.0000 4.27390 0.0000 - 10 42 0.0000 4.22160 0.0000 - 10 42 0.0000 3.62372 0.0000 - 10 42 0.0000 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 - C H H H C H H H C H H H C C O O C H H H C H H H C H H H C H H H - -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 - -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 - 2.43469 0.0000 - 10 43 0.0000 1.86228 0.0000 - 10 43 0.0000 2.96331 0.0000 - 10 43 0.0000 3.14722 0.0000 - 10 43 0.0000 0.82246 0.0000 - 11 45 0.0000 0.04842 0.0000 - 11 45 0.0000 1.57840 0.0000 - 11 45 0.0000 0.38761 0.0000 - 11 45 0.0000 0.36011 0.0000 - 11 46 0.0000 -0.00033 0.0000 - 11 46 0.0000 0.75062 0.0000 - 11 46 0.0000 -0.47427 0.0000 - 11 46 0.0000 1.47058 0.0000 - 11 46 0.0000 2.19470 0.0000 - 11 46 0.0000 3.47334 0.0000 - 11 46 0.0000 1.66713 0.0000 - 11 46 0.0000 3.51861 0.0000 - 11 46 0.0000 4.27390 0.0000 - 11 46 0.0000 4.22160 0.0000 - 11 46 0.0000 3.62372 0.0000 - 11 46 0.0000 2.43469 0.0000 - 11 47 0.0000 1.86228 0.0000 - 11 47 0.0000 2.96331 0.0000 - 11 47 0.0000 3.14722 0.0000 - 11 47 0.0000 0.82246 0.0000 - 12 49 0.0000 0.04842 0.0000 - 12 49 0.0000 1.57840 0.0000 - 12 49 0.0000 0.38761 0.0000 - 12 49 0.0000 0.36011 0.0000 - 12 50 0.0000 -0.00033 0.0000 - 12 50 0.0000 0.75062 0.0000 - 12 50 0.0000 -0.47427 0.0000 - 12 50 0.0000 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 - C C O O C H H H C H H H C H H H C H H H C C O O C H H H C H H H - -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 - 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 - 1.47058 0.0000 - 12 50 0.0000 2.19470 0.0000 - 12 50 0.0000 3.47334 0.0000 - 12 50 0.0000 1.66713 0.0000 - 12 50 0.0000 3.51861 0.0000 - 12 50 0.0000 4.27390 0.0000 - 12 50 0.0000 4.22160 0.0000 - 12 50 0.0000 3.62372 0.0000 - 12 50 0.0000 2.43469 0.0000 - 12 51 0.0000 1.86228 0.0000 - 12 51 0.0000 2.96331 0.0000 - 12 51 0.0000 3.14722 0.0000 - 12 51 0.0000 0.82246 0.0000 - 13 53 0.0000 0.04842 0.0000 - 13 53 0.0000 1.57840 0.0000 - 13 53 0.0000 0.38761 0.0000 - 13 53 0.0000 0.36011 0.0000 - 13 54 0.0000 -0.00033 0.0000 - 13 54 0.0000 0.75062 0.0000 - 13 54 0.0000 -0.47427 0.0000 - 13 54 0.0000 1.47058 0.0000 - 13 54 0.0000 2.19470 0.0000 - 13 54 0.0000 3.47334 0.0000 - 13 54 0.0000 1.66713 0.0000 - 13 54 0.0000 3.51861 0.0000 - 13 54 0.0000 4.27390 0.0000 - 13 54 0.0000 4.22160 0.0000 - 13 54 0.0000 3.62372 0.0000 - 13 54 0.0000 2.43469 0.0000 - 13 55 0.0000 1.86228 0.0000 - 13 55 0.0000 2.96331 0.0000 - 13 55 0.0000 3.14722 0.0000 - 13 55 0.0000 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 - C H H H C H H H C C O O C H H H C H H H C H H H C H H H C C O O - -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 - 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 - 0.82246 0.0000 - 14 57 0.0000 0.04842 0.0000 - 14 57 0.0000 1.57840 0.0000 - 14 57 0.0000 0.38761 0.0000 - 14 57 0.0000 0.36011 0.0000 - 14 58 0.0000 -0.00033 0.0000 - 14 58 0.0000 0.75062 0.0000 - 14 58 0.0000 -0.47427 0.0000 - 14 58 0.0000 1.47058 0.0000 - 14 58 0.0000 2.19470 0.0000 - 14 58 0.0000 3.47334 0.0000 - 14 58 0.0000 1.66713 0.0000 - 14 58 0.0000 3.51861 0.0000 - 14 58 0.0000 4.27390 0.0000 - 14 58 0.0000 4.22160 0.0000 - 14 58 0.0000 3.62372 0.0000 - 14 58 0.0000 2.43469 0.0000 - 14 59 0.0000 1.86228 0.0000 - 14 59 0.0000 2.96331 0.0000 - 14 59 0.0000 3.14722 0.0000 - 14 59 0.0000 0.82246 0.0000 - 15 61 0.0000 0.04842 0.0000 - 15 61 0.0000 1.57840 0.0000 - 15 61 0.0000 0.38761 0.0000 - 15 61 0.0000 0.36011 0.0000 - 15 62 0.0000 -0.00033 0.0000 - 15 62 0.0000 0.75062 0.0000 - 15 62 0.0000 -0.47427 0.0000 - 15 62 0.0000 1.47058 0.0000 - 15 62 0.0000 2.19470 0.0000 - 15 62 0.0000 3.47334 0.0000 - 15 62 0.0000 1.66713 0.0000 - 15 62 0.0000 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 - C H H H C H H H C H H H C H H H C C O O C H H H C H H H C H H H - -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 - 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 - 3.51861 0.0000 - 15 62 0.0000 4.27390 0.0000 - 15 62 0.0000 4.22160 0.0000 - 15 62 0.0000 3.62372 0.0000 - 15 62 0.0000 2.43469 0.0000 - 15 63 0.0000 1.86228 0.0000 - 15 63 0.0000 2.96331 0.0000 - 15 63 0.0000 3.14722 0.0000 - 15 63 0.0000 0.82246 0.0000 - 16 65 0.0000 0.04842 0.0000 - 16 65 0.0000 1.57840 0.0000 - 16 65 0.0000 0.38761 0.0000 - 16 65 0.0000 0.36011 0.0000 - 16 66 0.0000 -0.00033 0.0000 - 16 66 0.0000 0.75062 0.0000 - 16 66 0.0000 -0.47427 0.0000 - 16 66 0.0000 1.47058 0.0000 - 16 66 0.0000 2.19470 0.0000 - 16 66 0.0000 3.47334 0.0000 - 16 66 0.0000 1.66713 0.0000 - 16 66 0.0000 3.51861 0.0000 - 16 66 0.0000 4.27390 0.0000 - 16 66 0.0000 4.22160 0.0000 - 16 66 0.0000 3.62372 0.0000 - 16 66 0.0000 2.43469 0.0000 - 16 67 0.0000 1.86228 0.0000 - 16 67 0.0000 2.96331 0.0000 - 16 67 0.0000 3.14722 0.0000 - 16 67 0.0000 0.82246 0.0000 - 17 69 0.0000 0.04842 0.0000 - 17 69 0.0000 1.57840 0.0000 - 17 69 0.0000 0.38761 0.0000 - 17 69 0.0000 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 - C H H H C C O O C H H H C H H H C H H H C H H H C C O O C H H H - -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 -0.65160 -0.13668 -1.49789 0.06223 -2.43265 -2.75563 -3.21328 -2.22886 -0.07207 -0.06259 0.91860 -0.29892 -1.14273 -1.43092 -1.84406 -1.29538 -3.22994 -3.31664 -3.83754 -2.73827 - 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 -0.09895 -0.86784 -0.56906 0.34308 0.46367 1.16028 0.34832 -0.51577 1.18797 2.21577 0.93333 0.51511 0.99303 2.25429 2.24635 3.34004 1.87892 2.67826 1.31922 0.91672 - 0.36011 0.0000 - 17 70 0.0000 -0.00033 0.0000 - 17 70 0.0000 0.75062 0.0000 - 17 70 0.0000 -0.47427 0.0000 - 17 70 0.0000 1.47058 0.0000 - 17 70 0.0000 2.19470 0.0000 - 17 70 0.0000 3.47334 0.0000 - 17 70 0.0000 1.66713 0.0000 - 17 70 0.0000 3.51861 0.0000 - 17 70 0.0000 4.27390 0.0000 - 17 70 0.0000 4.22160 0.0000 - 17 70 0.0000 3.62372 0.0000 - 17 70 0.0000 2.43469 0.0000 - 17 71 0.0000 1.86228 0.0000 - 17 71 0.0000 2.96331 0.0000 - 17 71 0.0000 3.14722 0.0000 - 17 71 0.0000 0.82246 0.0000 - 18 73 0.0000 0.04842 0.0000 - 18 73 0.0000 1.57840 0.0000 - 18 73 0.0000 0.38761 0.0000 - 18 73 0.0000 0.36011 0.0000 - 18 74 0.0000 -0.00033 0.0000 - 18 74 0.0000 0.75062 0.0000 - 18 74 0.0000 -0.47427 0.0000 - 18 74 0.0000 1.47058 0.0000 - 18 74 0.0000 2.19470 0.0000 - 18 74 0.0000 3.47334 0.0000 - 18 74 0.0000 1.66713 0.0000 - 18 74 0.0000 3.51861 0.0000 - 18 74 0.0000 4.27390 0...
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