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1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.40100000E+01 1.40100000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 12 13 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 8 8 14 11 6 8 8 15 8 15 8 15 8 15 8 3 4 5 6 2 7 2 1 1 8 11 6 8 16 11 8 14 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 3 4 17 1 17 1 1 3 3 18 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 7 7 11 6 8 11 6 6 11 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 19 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 1 3 4 5 6 6 1 2 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 7 7 12 13 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 8 8 14 11 6 8 8 15 8 15 8 15 8 15 8 3 4 5 6 2 7 2 1 1 8 11 6 8 16 11 8 14 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 3 4 17 1 17 1 1 3 3 18 5 6 2 7 2 1 1 2 1 1 2 7 7 11 6 8 11 6 6 11 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 19 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 6 20 20 21 17 22 22 17 22 22 23 17 22 22 17 22 22 23 17 22 22 17 22 22 23 17 22 22 17 22 22 21 20 20 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 8 6 4 4 2 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 6 10 5 9 4 3 6 8 4 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 11 7 8 4 3 6 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 4 3 2 1 1 6 7 4 3 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 8 6 4 4 2 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 6 10 5 9 4 3 6 8 4 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 4 3 2 1 1 3 5 7 7 5 4 7 3 2 7 7 5 4 7 3 2 7 7 5 4 7 3 2 7 7 5 4 5 3 2 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 137 154 172 191 211 232 254 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 155 173 192 212 233 255 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 156 174 193 213 234 256 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 157 175 194 214 235 257 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 158 176 195 215 236 258 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 159 177 196 216 237 259 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 160 178 197 217 238 260 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 161 179 198 218 239 261 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 162 180 199 219 240 262 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 163 181 200 220 241 263 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 164 182 201 221 242 264 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 165 183 202 222 243 265 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 166 184 203 223 244 266 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 167 185 204 224 245 267 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 168 186 205 225 246 268 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 169 187 206 226 247 269 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 170 188 207 227 248 270 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 189 208 228 249 271 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 209 229 250 272 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 230 251 273 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 252 274 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 275 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 %FLAG RESIDUE_LABEL %FORMAT(20a4) ACE GLU VAL LYS GLN LEU GLU ALA GLU VAL GLU GLU LEU GLU SER GLU LEU TRP HID LEU GLU PRB GLU VAL ALA ARG LEU GLU LYS GLU ASN ALA GLU CYX GLU ALA NHE ACE LYS VAL LYS GLN LEU LYS ALA LYS VAL GLU GLU LEU LYS SER LYS LEU TRP HID LEU LYS ASN LYS VAL PRB ARG LEU LYS LYS LYS ASN ALA GLU CYX LYS ALA NHE PZ4 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 22 38 60 77 96 111 121 136 152 167 182 201 216 227 242 261 285 302 321 336 348 363 379 389 413 432 447 469 484 498 508 523 533 548 558 561 567 589 605 627 644 663 685 695 717 733 748 763 782 804 815 837 856 880 897 916 938 952 974 990 1002 1026 1045 1067 1089 1111 1125 1135 1150 1160 1182 1192 1195 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 6.52600000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 6.56000000E+02 3.40000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 5.27300000E+02 3.37000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 4.34000000E+02 3.40000000E+02 3.67000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 3.17000000E+02 3.10000000E+02 3.10000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.67000000E+02 4.69000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 3.67000000E+02 4.10000000E+02 3.67000000E+02 4.88000000E+02 4.77000000E+02 4.22000000E+02 5.12000000E+02 3.17000000E+02 4.03900000E+02 3.54500000E+02 4.16100000E+02 4.50700000E+02 3.75900000E+02 2.62600000E+02 3.75900000E+02 2.32500000E+02 2.43200000E+02 2.63800000E+02 4.34000000E+02 4.81000000E+02 3.40000000E+02 3.37000000E+02 1.66000000E+02 2.27000000E+02 3.69100000E+02 3.74700000E+02 3.00500000E+02 3.75900000E+02 2.62900000E+02 2.32500000E+02 2.84800000E+02 3.02400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.21800000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.25000000E+00 1.09000000E+00 1.52200000E+00 1.52600000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01300000E+00 1.44900000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.01000000E+00 1.09000000E+00 1.47100000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.52200000E+00 1.52600000E+00 1.52600000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.08000000E+00 1.40400000E+00 1.40000000E+00 1.40000000E+00 1.41900000E+00 1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.08000000E+00 1.39400000E+00 1.08000000E+00 1.33500000E+00 1.34300000E+00 1.38500000E+00 1.37500000E+00 1.50400000E+00 1.08200000E+00 1.38000000E+00 1.37300000E+00 1.31700000E+00 1.09700000E+00 1.50200000E+00 1.09700000E+00 1.53800000E+00 1.52400000E+00 1.46200000E+00 1.01000000E+00 1.34000000E+00 1.09000000E+00 1.46300000E+00 2.03800000E+00 1.81000000E+00 1.36900000E+00 1.29900000E+00 1.35600000E+00 1.09700000E+00 1.46300000E+00 1.53800000E+00 1.43200000E+00 1.35400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 6.15000000E+01 8.81000000E+01 6.37000000E+01 8.31000000E+01 4.78000000E+01 9.27000000E+01 9.17000000E+01 4.77000000E+01 3.90000000E+01 6.68000000E+01 8.39000000E+01 4.68000000E+01 7.00000000E+01 4.68000000E+01 6.55000000E+01 8.46000000E+01 4.74000000E+01 6.53000000E+01 4.61000000E+01 8.45000000E+01 6.14000000E+01 8.32000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 6.80000000E+01 5.00000000E+01 5.00000000E+01 9.11000000E+01 8.81000000E+01 9.17000000E+01 8.32000000E+01 1.16800000E+02 6.15000000E+01 3.88000000E+01 8.24000000E+01 4.69000000E+01 8.27000000E+01 6.24000000E+01 8.53000000E+01 6.63000000E+01 8.25000000E+01 1.16900000E+02 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.19911580E+00 1.91113635E+00 1.91113635E+00 2.04203610E+00 1.91113635E+00 1.93906163E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 2.09439600E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00 1.85703112E+00 2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 2.18166250E+00 2.24449438E+00 2.01760148E+00 2.09439600E+00 2.09439600E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 2.12755727E+00 2.10364625E+00 2.16106761E+00 2.20714432E+00 2.20313006E+00 2.24239998E+00 1.86732857E+00 1.89577745E+00 1.92841512E+00 1.87762601E+00 2.08479669E+00 2.13645845E+00 1.91637234E+00 2.03505478E+00 1.91637234E+00 1.95354787E+00 2.15024656E+00 1.89839544E+00 1.93801443E+00 2.05390434E+00 1.90345690E+00 1.91113635E+00 1.94796281E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.91113635E+00 1.94080696E+00 1.93906163E+00 1.80990721E+00 1.91113635E+00 2.00189351E+00 1.94866095E+00 1.96105279E+00 1.89577745E+00 2.11097664E+00 1.85423859E+00 1.89856997E+00 1.89298492E+00 2.09753759E+00 1.91218355E+00 1.97012850E+00 1.91602327E+00 1.88443280E+00 1.96314718E+00 2.09753759E+00 1.85423859E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 4.21000000E-01 3.93000000E-01 1.44000000E-01 1.45000000E-01 1.55555556E-01 1.50000000E-01 3.90000000E-01 6.40000000E-02 0.00000000E+00 1.60000000E-01 1.36700000E+00 2.22000000E-01 6.08000000E-01 5.60000000E-02 1.00000000E-01 1.84000000E-01 7.80000000E-02 0.00000000E+00 0.00000000E+00 4.06000000E-01 2.89000000E-01 1.48000000E-01 1.12000000E-01 3.37000000E-01 2.16000000E-01 1.00000000E-03 2.00000000E-01 2.50000000E-01 1.80000000E-01 6.09000000E-01 8.45000000E-01 8.50000000E-02 4.20000000E-02 1.96000000E-01 8.30000000E-02 4.12000000E-01 1.38000000E-01 7.06000000E-01 6.20000000E-01 1.90000000E-01 3.79000000E-01 2.70000000E-02 1.42000000E-01 1.79000000E-01 9.80000000E-02 2.59000000E-01 7.30000000E-02 6.61000000E-01 2.18000000E-01 4.01000000E-01 1.29000000E-01 1.66666667E-01 2.50000000E-01 2.11000000E-01 4.44000000E-01 2.67000000E-01 7.00000000E-03 6.66000000E-01 2.46000000E-01 1.60000000E-01 3.62500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.50000000E+00 1.67500000E+00 1.70000000E-02 3.53000000E-01 2.34000000E-01 7.40000000E-02 3.65000000E-01 4.08000000E-01 8.19000000E-01 9.50000000E-02 7.90000000E-02 3.13000000E-01 3.10000000E-02 5.00000000E+00 1.40000000E+00 2.40000000E+00 2.32500000E+00 5.15000000E+00 1.43000000E-01 2.44000000E-01 2.19000000E-01 2.50000000E-02 1.60000000E-01 3.92000000E-01 6.86000000E-01 3.70000000E-02 6.74000000E-01 7.50000000E-01 1.22000000E-01 1.00000000E-02 3.06000000E-01 2.21000000E-01 8.90000000E-02 2.70000000E-01 4.20000000E-01 4.00000000E+00 1.70000000E+00 4.75000000E+00 4.80000000E+00 1.20000000E-01 1.57000000E-01 8.30000000E-01 4.00000000E-02 2.70000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 1.04600000E+00 3.03000000E-01 3.30000000E-02 1.07000000E-01 8.28000000E-01 4.85000000E-01 3.01000000E-01 8.00000000E-03 6.88000000E-01 2.97000000E-01 5.90000000E-02 6.02000000E-01 3.94000000E-01 3.23000000E-01 2.78000000E-01 5.60000000E-02 6.66000000E-01 3.02000000E-01 1.35000000E-01 3.33333333E-01 4.20000000E-01 4.48000000E+00 6.82000000E-01 3.79000000E-01 4.69000000E-01 2.10000000E-02 3.37000000E-01 1.60000000E-01 2.40000000E-01 1.70000000E-01 1.05000000E+01 1.10000000E+00 1.00000000E+00 0.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 7.94617769E+03 1.01372942E+05 1.04308023E+06 8.12662403E+04 8.53193737E+05 6.96551276E+05 5.68021765E+04 6.37913494E+05 5.17507491E+05 3.76435470E+05 7.93773615E+04 8.61458248E+05 7.01106848E+05 5.15491878E+05 7.02078680E+05 9.47421632E+01 2.26409483E+03 1.71458823E+03 9.87857350E+02 1.52360475E+03 1.34728399E-01 5.10916075E+03 6.78771368E+04 5.42099106E+04 3.74148715E+04 5.26221036E+04 5.38411501E+01 3.25969625E+03 8.98799076E+04 9.24822270E+05 7.56463928E+05 5.65590822E+05 7.63791460E+05 2.00740581E+03 6.01816484E+04 8.19971662E+05 5.63419090E+04 6.47841731E+05 5.24402060E+05 3.78641356E+05 5.20462539E+05 9.14858779E+02 3.69471530E+04 5.74393458E+05 3.79876399E+05 1.42703904E+03 2.27401052E+04 1.78601506E+04 1.16505362E+04 1.68636880E+04 8.45902425E+00 8.79040886E+02 2.01619733E+04 1.12780457E+04 2.01823541E+02 9.33217616E+04 9.95480466E+05 8.11497350E+05 5.99897901E+05 8.14793385E+05 1.88178855E+03 6.20665997E+04 8.82619071E+05 6.06829342E+05 2.01791425E+04 9.44293233E+05 7.08225575E+04 7.91544157E+05 6.42430744E+05 4.68011805E+05 6.40405042E+05 1.24900897E+03 4.66922514E+04 7.01803794E+05 4.71003287E+05 1.45985502E+04 7.44975864E+05 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.47737117E+03 7.18621074E+04 5.74592031E+04 3.98127143E+04 5.58833643E+04 5.99788431E+01 3.50301067E+03 6.37148278E+04 3.93690817E+04 9.55000044E+02 6.58473870E+04 4.96707306E+04 0.00000000E+00 3.76169105E+03 6.73963720E+03 8.59947003E+04 6.89371259E+04 4.81820985E+04 6.73331169E+04 8.03166617E+01 4.33325458E+03 7.62451550E+04 4.77908183E+04 1.21014911E+03 7.91627154E+04 6.00750218E+04 0.00000000E+00 4.64559155E+03 5.71629601E+03 4.43530964E+03 5.98885646E+04 4.77581094E+04 3.27958584E+04 4.62444096E+04 4.44659845E+01 2.82099197E+03 5.30987710E+04 3.23283631E+04 7.50063100E+02 5.46147253E+04 4.09427581E+04 0.00000000E+00 3.03448006E+03 3.76169105E+03 2.43828624E+03 1.00235148E+05 1.03184851E+06 8.43969952E+05 6.30925504E+05 8.52084164E+05 2.23577481E+03 6.71095195E+04 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8.49322032E+05 9.33839501E+04 1.00713741E+06 8.20152428E+05 6.04208667E+05 8.22085792E+05 1.82491629E+03 6.19803600E+04 8.92954421E+05 6.10454299E+05 1.99671374E+04 9.53586341E+05 7.50514003E+05 0.00000000E+00 6.57976999E+04 7.92148074E+04 5.44940453E+04 9.96191545E+05 7.19580450E+04 2.05449504E+06 9.08092643E+05 9.62429652E+05 5.22955465E+03 7.06006146E+04 5.63013422E+04 3.86646725E+04 5.45183252E+04 5.24570081E+01 3.32626784E+03 6.25963552E+04 3.81142515E+04 8.84544347E+02 6.43853349E+04 4.82692694E+04 0.00000000E+00 3.57795711E+03 4.43530964E+03 2.87505342E+03 6.97998263E+04 3.94664935E+03 1.48672098E+05 6.34160397E+04 6.42436358E+04 3.39005767E+03 5.02224902E+04 5.48478208E+05 4.46121722E+05 3.27367585E+05 4.46307018E+05 9.46795083E+02 3.32551339E+04 4.86295154E+05 3.30296908E+05 1.06013455E+04 5.18220260E+05 4.06752008E+05 0.00000000E+00 3.53289728E+04 4.26018274E+04 2.92109361E+04 5.42502534E+05 3.86549715E+04 1.12086734E+06 4.94433451E+05 5.22690526E+05 3.44374471E+04 2.83662575E+05 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 2.57122925E+01 1.39078880E+02 6.75612247E+02 1.21392023E+02 5.95658566E+02 5.24668528E+02 1.11953944E+02 5.68167388E+02 4.98871431E+02 4.69350655E+02 1.36094315E+02 6.78964813E+02 5.97113873E+02 5.64804067E+02 6.77820248E+02 2.33785449E+00 1.73073921E+01 1.46824710E+01 1.22938581E+01 1.57004457E+01 7.34107347E-02 1.92174397E+01 1.06076943E+02 9.24130897E+01 8.46911674E+01 1.03284425E+02 1.64271443E+00 1.43076527E+01 1.23310980E+02 5.99015525E+02 5.28126496E+02 5.03752097E+02 6.01987997E+02 1.53451874E+01 9.40505980E+01 5.31102864E+02 1.22044000E+02 6.26720080E+02 5.49675335E+02 5.15240418E+02 6.21191325E+02 1.29497639E+01 9.21192136E+01 5.55666448E+02 5.64885984E+02 1.01563736E+01 6.13981767E+01 5.30440533E+01 4.72594809E+01 5.84691813E+01 6.51126010E-01 7.42992380E+00 5.44372326E+01 5.08951803E+01 3.56012899E+00 1.48987394E+02 7.36907417E+02 6.48597119E+02 6.15165511E+02 7.37244936E+02 1.76168249E+01 1.13252061E+02 6.53361429E+02 6.77220874E+02 6.45756063E+01 8.01323529E+02 1.36896727E+02 6.93079947E+02 6.08686716E+02 5.73100668E+02 6.89389438E+02 1.51381989E+01 1.03606917E+02 6.14502845E+02 6.29300710E+02 5.79323581E+01 7.50714425E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.96722815E+01 1.07908863E+02 9.40636541E+01 8.63723599E+01 1.05230082E+02 1.71416196E+00 1.46638650E+01 9.56748258E+01 9.40124296E+01 7.65648470E+00 1.15327881E+02 1.05648788E+02 0.00000000E+00 1.50233639E+01 2.18216157E+01 1.18043746E+02 1.03031170E+02 9.50181887E+01 1.15508247E+02 1.98360701E+00 1.63092814E+01 1.04660679E+02 1.03580945E+02 8.61880722E+00 1.26451907E+02 1.16187983E+02 0.00000000E+00 1.66953734E+01 1.85196588E+01 1.77023375E+01 9.85097219E+01 8.57562161E+01 7.83922976E+01 9.57256348E+01 1.47593342E+00 1.31591746E+01 8.73413012E+01 8.51921330E+01 6.78541827E+00 1.05031585E+02 9.59185913E+01 0.00000000E+00 1.34932874E+01 1.50233639E+01 1.20953369E+01 1.37787728E+02 6.69494459E+02 5.90251928E+02 5.62969425E+02 6.72777963E+02 1.71355763E+01 1.05087646E+02 5.93591333E+02 6.20970728E+02 6.08139360E+01 7.30206155E+02 6.86742760E+02 0.00000000E+00 1.06903901E+02 1.16947855E+02 9.75893223E+01 6.63431737E+02 2.10068861E+01 1.14759990E+02 1.00073628E+02 9.20079458E+01 1.12023534E+02 1.85338491E+00 1.56709129E+01 1.01749214E+02 1.00191339E+02 8.21131314E+00 1.22733283E+02 1.12531834E+02 0.00000000E+00 1.60512210E+01 1.78280753E+01 1.44244612E+01 1.13692208E+02 1.71467049E+01 2.54804909E+02 1.21899948E+03 1.07629402E+03 1.03157656E+03 1.22973599E+03 3.30984635E+01 1.94896900E+02 1.08079689E+03 1.13979741E+03 1.14243284E+02 1.33303578E+03 1.25793819E+03 0.00000000E+00 1.98088334E+02 2.16269171E+02 1.81199404E+02 1.20800124E+03 2.10544132E+02 2.19459223E+03 1.27000718E+02 6.18067719E+02 5.44830041E+02 5.19385932E+02 6.20851625E+02 1.57231024E+01 9.68317709E+01 5.47995038E+02 5.72796552E+02 5.59621097E+01 6.73934129E+02 6.33599808E+02 0.00000000E+00 9.85144068E+01 1.07792209E+02 8.99118321E+01 6.12468585E+02 1.04776275E+02 1.11546536E+03 5.65406768E+02 1.56025608E+02 7.75965878E+02 6.82622272E+02 6.46321327E+02 7.75261695E+02 1.81620725E+01 1.18480231E+02 6.87991684E+02 7.11091246E+02 6.72475934E+01 8.43016687E+02 7.88832443E+02 0.00000000E+00 1.20690226E+02 1.32424984E+02 1.09835130E+02 7.68900328E+02 1.28466555E+02 1.40479403E+03 7.09588248E+02 8.86629877E+02 2.08590256E+01 1.16065835E+02 1.01040256E+02 9.23664132E+01 1.12788003E+02 1.73959275E+00 1.55059847E+01 1.02907011E+02 1.00379343E+02 7.99614292E+00 1.23751804E+02 1.13016701E+02 0.00000000E+00 1.58996004E+01 1.77023375E+01 1.42525182E+01 1.14981426E+02 1.69967767E+01 2.13489607E+02 1.05935811E+02 1.29412081E+02 1.67944276E+01 8.83545880E+01 4.42179058E+02 3.88758656E+02 3.67361018E+02 4.41089616E+02 1.01016461E+01 6.70144433E+01 3.92047541E+02 4.03897559E+02 3.78372494E+01 4.79881022E+02 4.48425641E+02 0.00000000E+00 6.82892701E+01 7.49896074E+01 6.20954392E+01 4.38146883E+02 7.27065100E+01 8.01230425E+02 4.04310927E+02 5.04545572E+02 7.31636661E+01 2.87011518E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 39 42 6 39 45 6 30 33 6 30 36 6 24 27 9 18 21 12 93 96 3 93 99 3 93 102 3 81 84 3 81 87 3 81 90 3 75 78 14 69 72 9 63 66 12 159 162 17 159 165 17 159 168 17 150 153 18 150 156 18 141 144 20 141 147 20 132 135 20 132 138 20 123 126 20 123 129 20 117 120 9 111 114 12 213 216 12 213 219 12 198 201 6 198 204 6 189 192 6 189 195 6 183 186 9 177 180 12 267 270 3 267 273 3 267 276 3 255 258 3 255 261 3 255 264 3 249 252 14 240 243 6 240 246 6 234 237 9 228 231 12 306 309 6 306 312 6 297 300 6 297 303 6 291 294 9 285 288 12 342 345 3 342 348 3 342 351 3 336 339 9 330 333 12 381 384 6 381 387 6 372 375 6 372 378 6 366 369 9 360 363 12 435 438 3 435 441 3 435 444 3 423 426 3 423 429 3 423 432 3 417 420 14 411 414 9 405 408 12 474 477 6 474 480 6 465 468 6 465 471 6 459 462 9 453 456 12 519 522 6 519 525 6 510 513 6 510 516 6 504 507 9 498 501 12 582 585 3 582 588 3 582 591 3 570 573 3 570 576 3 570 579 3 564 567 14 555 558 6 555 561 6 549 552 9 543 546 12 621 624 6 621 627 6 612 615 6 612 618 6 606 609 9 600 603 12 666 669 26 657 660 27 657 663 27 651 654 9 645 648 12 699 702 6 699 705 6 690 693 6 690 696 6 684 687 9 678 681 12 762 765 3 762 768 3 762 771 3 750 753 3 750 756 3 750 759 3 744 747 14 735 738 6 735 741 6 729 732 9 723 726 12 837 840 29 831 834 29 825 828 29 819 822 29 810 813 34 804 807 36 792 795 3 792 798 3 786 789 9 780 783 12 891 894 41 882 885 43 876 879 34 864 867 3 864 870 3 858 861 9 852 855 12 942 945 3 942 948 3 942 951 3 930 933 3 930 936 3 930 939 3 924 927 14 915 918 6 915 921 6 909 912 9 903 906 12 981 984 6 981 987 6 972 975 6 972 978 6 966 969 9 960 963 12 1035 1038 49 1023 1026 53 1023 1029 53 1017 1020 55 1005 1008 12 1062 1065 6 1062 1068 6 1053 1056 6 1053 1059 6 1047 1050 9 1041 1044 12 1116 1119 3 1116 1122 3 1116 1125 3 1104 1107 3 1104 1110 3 1104 1113 3 1098 1101 14 1092 1095 9 1086 1089 12 1146 1149 3 1146 1152 3 1146 1155 3 1140 1143 9 1134 1137 12 1221 1224 59 1221 1227 59 1212 1215 59 1212 1218 59 1203 1206 59 1194 1197 61 1194 1200 61 1185 1188 20 1185 1191 20 1176 1179 20 1176 1182 20 1170 1173 9 1164 1167 12 1275 1278 3 1275 1281 3 1275 1284 3 1263 1266 3 1263 1269 3 1263 1272 3 1257 1260 14 1248 1251 6 1248 1254 6 1242 1245 9 1236 1239 12 1314 1317 6 1314 1320 6 1305 1308 6 1305 1311 6 1299 1302 9 1293 1296 12 1386 1389 17 1386 1392 17 1386 1395 17 1377 1380 18 1377 1383 18 1368 1371 20 1368 1374 20 1359 1362 20 1359 1365 20 1350 1353 20 1350 1356 20 1344 1347 9 1338 1341 12 1425 1428 6 1425 1431 6 1416 1419 6 1416 1422 6 1410 1413 9 1404 1407 12 1476 1479 12 1476 1482 12 1461 1464 6 1461 1467 6 1455 1458 9 1449 1452 12 1503 1506 3 1503 1509 3 1503 1512 3 1497 1500 9 1491 1494 12 1542 1545 6 1542 1548 6 1533 1536 6 1533 1539 6 1527 1530 9 1521 1524 12 1578 1581 27 1578 1584 27 1572 1575 9 1566 1569 12 1617 1620 6 1617 1623 6 1608 1611 6 1608 1614 6 1602 1605 9 1596 1599 12 1653 1656 3 1653 1659 3 1653 1662 3 1647 1650 9 1641 1644 12 1671 1674 12 1671 1677 12 1683 1686 3 1683 1689 3 1680 1683 3 1746 1749 17 1746 1752 17 1746 1755 17 1737 1740 18 1737 1743 18 1728 1731 20 1728 1734 20 1719 1722 20 1719 1725 20 1710 1713 20 1710 1716 20 1704 1707 9 1698 1701 12 1794 1797 3 1794 1800 3 1794 1803 3 1782 1785 3 1782 1788 3 1782 1791 3 1776 1779 14 1770 1773 9 1764 1767 12 1860 1863 17 1860 1866 17 1860 1869 17 1851 1854 18 1851 1857 18 1842 1845 20 1842 1848 20 1833 1836 20 1833 1839 20 1824 1827 20 1824 1830 20 1818 1821 9 1812 1815 12 1914 1917 12 1914 1920 12 1899 1902 6 1899 1905 6 1890 1893 6 1890 1896 6 1884 1887 9 1878 1881 12 1968 1971 3 1968 1974 3 1968 1977 3 1956 1959 3 1956 1962 3 1956 1965 3 1950 1953 14 1941 1944 6 1941 1947 6 1935 1938 9 1929 1932 12 2034 2037 17 2034 2040 17 2034 2043 17 2025 2028 18 2025 2031 18 2016 2019 20 2016 2022 20 2007 2010 20 2007 2013 20 1998 2001 20 1998 2004 20 1992 1995 9 1986 1989 12 2064 2067 3 2064 2070 3 2064 2073 3 2058 2061 9 2052 2055 12 2130 2133 17 2130 2136 17 2130 2139 17 2121 2124 18 2121 2127 18 2112 2115 20 2112 2118 20 2103 2106 20 2103 2109 20 2094 2097 20 2094 2100 20 2088 2091 9 2082 2085 12 2178 2181 3 2178 2184 3 2178 2187 3 2166 2169 3 2166 2172 3 2166 2175 3 2160 2163 14 2154 2157 9 2148 2151 12 2217 2220 6 2217 2223 6 2208 2211 6 2208 2214 6 2202 2205 9 2196 2199 12 2262 2265 6 2262 2268 6 2253 2256 6 2253 2259 6 2247 2250 9 2241 2244 12 2325 2328 3 2325 2331 3 2325 2334 3 2313 2316 3 2313 2319 3 2313 2322 3 2307 2310 14 2298 2301 6 2298 2304 6 2292 2295 9 2286 2289 12 2391 2394 17 2391 2397 17 2391 2400 17 2382 2385 18 2382 2388 18 2373 2376 20 2373 2379 20 2364 2367 20 2364 2370 20 2355 2358 20 2355 2361 20 2349 2352 9 2343 2346 12 2430 2433 26 2421 2424 27 2421 2427 27 2415 2418 9 2409 2412 12 2490 2493 17 2490 2496 17 2490 2499 17 2481 2484 18 2481 2487 18 2472 2475 20 2472 2478 20 2463 2466 20 2463 2469 20 2454 2457 20 2454 2460 20 2448 2451 9 2442 2445 12 2547 2550 3 2547 2553 3 2547 2556 3 2535 2538 3 2535 2541 3 2535 2544 3 2529 2532 14 2520 2523 6 2520 2526 6 2514 2517 9 2508 2511 12 2622 2625 29 2616 2619 29 2610 2613 29 2604 2607 29 2595 2598 34 2589 2592 36 2577 2580 3 2577 2583 3 2571 2574 9 2565 2568 12 2676 2679 41 2667 2670 43 2661 2664 34 2649 2652 3 2649 2655 3 2643 2646 9 2637 2640 12 2727 2730 3 2727 2733 3 2727 2736 3 2715 2718 3 2715 2721 3 2715 2724 3 2709 2712 14 2700 2703 6 2700 2706 6 2694 2697 9 2688 2691 12 2793 2796 17 2793 2799 17 2793 2802 17 2784 2787 18 2784 2790 18 2775 2778 20 2775 2781 20 2766 2769 20 2766 2772 20 2757 2760 20 2757 2763 20 2751 2754 9 2745 2748 12 2838 2841 12 2838 2844 12 2823 2826 6 2823 2829 6 2817 2820 9 2811 2814 12 2901 2904 17 2901 2907 17 2901 2910 17 2892 2895 18 2892 2898 18 2883 2886 20 2883 2889 20 2874 2877 20 2874 2880 20 2865 2868 20 2865 2871 20 2859 2862 9 2853 2856 12 2949 2952 3 2949 2955 3 2949 2958 3 2937 2940 3 2937 2943 3 2937 2946 3 2931 2934 14 2925 2928 9 2919 2922 12 2997 3000 49 2985 2988 53 2985 2991 53 2979 2982 55 2967 2970 12 3060 3063 59 3060 3066 59 3051 3054 59 3051 3057 59 3042 3045 59 3033 3036 61 3033 3039 61 3024 3027 20 3024 3030 20 3015 3018 20 3015 3021 20 3009 3012 9 3003 3006 12 3114 3117 3 3114 3120 3 3114 3123 3 3102 3105 3 3102 3108 3 3102 3111 3 3096 3099 14 3087 3090 6 3087 3093 6 3081 3084 9 3075 3078 12 3180 3183 17 3180 3186 17 3180 3189 17 3171 3174 18 3171 3177 18 3162 3165 20 3162 3168 20 3153 3156 20 3153 3159 20 3144 3147 20 3144 3150 20 3138 3141 9 3132 3135 12 3246 3249 17 3246 3252 17 3246 3255 17 3237 3240 18 3237 3243 18 3228 3231 20 3228 3234 20 3219 3222 20 3219 3225 20 3210 3213 20 3210 3216 20 3204 3207 9 3198 3201 12 3312 3315 17 3312 3318 17 3312 3321 17 3303 3306 18 3303 3309 18 3294 3297 20 3294 3300 20 3285 3288 20 3285 3291 20 3276 3279 20 3276 3282 20 3270 3273 9 3264 3267 12 3357 3360 12 3357 3363 12 3342 3345 6 3342 3348 6 3336 3339 9 3330 3333 12 3384 3387 3 3384 3390 3 3384 3393 3 3378 3381 9 3372 3375 12 3423 3426 6 3423 3429 6 3414 3417 6 3414 3420 6 3408 3411 9 3402 3405 12 3459 3462 27 3459 3465 27 3453 3456 9 3447 3450 12 3525 3528 17 3525 3531 17 3525 3534 17 3516 3519 18 3516 3522 18 3507 3510 20 3507 3513 20 3498 3501 20 3498 3504 20 3489 3492 20 3489 3495 20 3483 3486 9 3477 3480 12 3555 3558 3 3555 3561 3 3555 3564 3 3549 3552 9 3543 3546 12 3573 3576 12 3573 3579 12 3663 3666 68 3663 3669 68 3654 3657 68 3654 3660 68 3642 3645 68 3642 3648 68 3633 3636 68 3633 3639 68 3621 3624 68 3621 3627 68 3612 3615 68 3612 3618 68 3600 3603 68 3600 3606 68 3591 3594 68 3591 3597 68 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 57 60 1 57 63 2 48 51 5 48 54 5 39 48 7 30 39 8 24 30 10 24 57 11 18 24 13 105 108 1 105 111 2 75 81 15 75 93 15 69 75 16 69 105 11 63 69 13 171 174 1 171 177 2 150 159 19 141 150 21 132 141 21 123 132 21 117 123 22 117 171 11 111 117 13 222 225 1 222 228 2 207 210 1 207 213 2 198 207 23 189 198 8 183 189 10 183 222 11 177 183 13 279 282 1 279 285 2 249 255 15 249 267 15 240 249 24 234 240 10 234 279 11 228 234 13 324 327 1 324 330 2 315 318 5 315 321 5 306 315 7 297 306 8 291 297 10 291 324 11 285 291 13 354 357 1 354 360 2 336 342 25 336 354 11 330 336 13 399 402 1 399 405 2 390 393 5 390 396 5 381 390 7 372 381 8 366 372 10 366 399 11 360 366 13 447 450 1 447 453 2 417 423 15 417 435 15 411 417 16 411 447 11 405 411 13 492 495 1 492 498 2 483 486 5 483 489 5 474 483 7 465 474 8 459 465 10 459 492 11 453 459 13 537 540 1 537 543 2 528 531 5 528 534 5 519 528 7 510 519 8 504 510 10 504 537 11 498 504 13 594 597 1 594 600 2 564 570 15 564 582 15 555 564 24 549 555 10 549 594 11 543 549 13 639 642 1 639 645 2 630 633 5 630 636 5 621 630 7 612 621 8 606 612 10 606 639 11 600 606 13 672 675 1 672 678 2 657 666 28 651 657 10 651 672 11 645 651 13 717 720 1 717 723 2 708 711 5 708 714 5 699 708 7 690 699 8 684 690 10 684 717 11 678 684 13 774 777 1 774 780 2 744 750 15 744 762 15 735 744 24 729 735 10 729 774 11 723 729 13 846 849 1 846 852 2 837 843 30 831 837 31 825 831 31 819 825 31 816 819 32 816 843 33 810 816 35 804 810 37 801 804 38 801 843 39 792 801 40 786 792 25 786 846 11 780 786 13 897 900 1 897 903 2 888 891 42 882 888 44 876 882 45 873 876 46 873 891 47 864 873 48 858 864 25 858 897 11 852 858 13 954 957 1 954 960 2 924 930 15 924 942 15 915 924 24 909 915 10 909 954 11 903 909 13 999 1002 1 999 1005 2 990 993 5 990 996 5 981 990 7 972 981 8 966 972 10 966 999 11 960 966 13 1035 3672 50 1032 1035 51 1032 3678 52 1023 1032 54 1017 1023 56 1011 1014 1 1011 1017 57 1011 1041 2 1005 1017 58 1080 1083 1 1080 1086 2 1071 1074 5 1071 1077 5 1062 1071 7 1053 1062 8 1047 1053 10 1047 1080 11 1041 1047 13 1128 1131 1 1128 1134 2 1098 1104 15 1098 1116 15 1092 1098 16 1092 1128 11 1086 1092 13 1158 1161 1 1158 1164 2 1140 1146 25 1140 1158 11 1134 1140 13 1230 1233 1 1230 1236 2 1209 1212 60 1209 1221 60 1203 1209 60 1194 1203 62 1185 1194 21 1176 1185 21 1170 1176 22 1170 1230 11 1164 1170 13 1287 1290 1 1287 1293 2 1257 1263 15 1257 1275 15 1248 1257 24 1242 1248 10 1242 1287 11 1236 1242 13 1332 1335 1 1332 1338 2 1323 1326 5 1323 1329 5 1314 1323 7 1305 1314 8 1299 1305 10 1299 1332 11 1293 1299 13 1398 1401 1 1398 1404 2 1377 1386 19 1368 1377 21 1359 1368 21 1350 1359 21 1344 1350 22 1344 1398 11 1338 1344 13 1443 1446 1 1443 1449 2 1434 1437 5 1434 1440 5 1425 1434 7 1416 1425 8 1410 1416 10 1410 1443 11 1404 1410 13 1485 1488 1 1485 1491 2 1470 1473 1 1470 1476 2 1461 1470 23 1455 1461 10 1455 1485 11 1449 1455 13 1515 1518 1 1515 1521 2 1497 1503 25 1497 1515 11 1491 1497 13 1560 1563 1 1560 1566 2 1551 1554 5 1551 1557 5 1542 1551 7 1533 1542 8 1527 1533 10 1527 1560 11 1521 1527 13 1590 1593 1 1590 1596 2 1587 3468 63 1578 1587 64 1572 1578 10 1572 1590 11 1566 1572 13 1635 1638 1 1635 1641 2 1626 1629 5 1626 1632 5 1617 1626 7 1608 1617 8 1602 1608 10 1602 1635 11 1596 1602 13 1665 1668 1 1665 1671 2 1647 1653 25 1647 1665 11 1641 1647 13 1692 1695 1 1692 1698 2 1683 1692 4 1758 1761 1 1758 1764 2 1737 1746 19 1728 1737 21 1719 1728 21 1710 1719 21 1704 1710 22 1704 1758 11 1698 1704 13 1806 1809 1 1806 1812 2 1776 1782 15 1776 1794 15 1770 1776 16 1770 1806 11 1764 1770 13 1872 1875 1 1872 1878 2 1851 1860 19 1842 1851 21 1833 1842 21 1824 1833 21 1818 1824 22 1818 1872 11 1812 1818 13 1923 1926 1 1923 1929 2 1908 1911 1 1908 1914 2 1899 1908 23 1890 1899 8 1884 1890 10 1884 1923 11 1878 1884 13 1980 1983 1 1980 1986 2 1950 1956 15 1950 1968 15 1941 1950 24 1935 1941 10 1935 1980 11 1929 1935 13 2046 2049 1 2046 2052 2 2025 2034 19 2016 2025 21 2007 2016 21 1998 2007 21 1992 1998 22 1992 2046 11 1986 1992 13 2076 2079 1 2076 2082 2 2058 2064 25 2058 2076 11 2052 2058 13 2142 2145 1 2142 2148 2 2121 2130 19 2112 2121 21 2103 2112 21 2094 2103 21 2088 2094 22 2088 2142 11 2082 2088 13 2190 2193 1 2190 2196 2 2160 2166 15 2160 2178 15 2154 2160 16 2154 2190 11 2148 2154 13 2235 2238 1 2235 2241 2 2226 2229 5 2226 2232 5 2217 2226 7 2208 2217 8 2202 2208 10 2202 2235 11 2196 2202 13 2280 2283 1 2280 2286 2 2271 2274 5 2271 2277 5 2262 2271 7 2253 2262 8 2247 2253 10 2247 2280 11 2241 2247 13 2337 2340 1 2337 2343 2 2307 2313 15 2307 2325 15 2298 2307 24 2292 2298 10 2292 2337 11 2286 2292 13 2403 2406 1 2403 2409 2 2382 2391 19 2373 2382 21 2364 2373 21 2355 2364 21 2349 2355 22 2349 2403 11 2343 2349 13 2436 2439 1 2436 2442 2 2421 2430 28 2415 2421 10 2415 2436 11 2409 2415 13 2502 2505 1 2502 2508 2 2481 2490 19 2472 2481 21 2463 2472 21 2454 2463 21 2448 2454 22 2448 2502 11 2442 2448 13 2559 2562 1 2559 2565 2 2529 2535 15 2529 2547 15 2520 2529 24 2514 2520 10 2514 2559 11 2508 2514 13 2631 2634 1 2631 2637 2 2622 2628 30 2616 2622 31 2610 2616 31 2604 2610 31 2601 2604 32 2601 2628 33 2595 2601 35 2589 2595 37 2586 2589 38 2586 2628 39 2577 2586 40 2571 2577 25 2571 2631 11 2565 2571 13 2682 2685 1 2682 2688 2 2673 2676 42 2667 2673 44 2661 2667 45 2658 2661 46 2658 2676 47 2649 2658 48 2643 2649 25 2643 2682 11 2637 2643 13 2739 2742 1 2739 2745 2 2709 2715 15 2709 2727 15 2700 2709 24 2694 2700 10 2694 2739 11 2688 2694 13 2805 2808 1 2805 2811 2 2784 2793 19 2775 2784 21 2766 2775 21 2757 2766 21 2751 2757 22 2751 2805 11 2745 2751 13 2847 2850 1 2847 2853 2 2832 2835 1 2832 2838 2 2823 2832 23 2817 2823 10 2817 2847 11 2811 2817 13 2913 2916 1 2913 2919 2 2892 2901 19 2883 2892 21 2874 2883 21 2865 2874 21 2859 2865 22 2859 2913 11 2853 2859 13 2961 2964 1 2961 2967 2 2931 2937 15 2931 2949 15 2925 2931 16 2925 2961 11 2919 2925 13 2997 3588 50 2994 2997 51 2994 3582 65 2985 2994 54 2979 2985 56 2973 2976 1 2973 2979 57 2973 3003 2 2967 2979 58 3069 3072 1 3069 3075 2 3048 3051 60 3048 3060 60 3042 3048 60 3033 3042 62 3024 3033 21 3015 3024 21 3009 3015 22 3009 3069 11 3003 3009 13 3126 3129 1 3126 3132 2 3096 3102 15 3096 3114 15 3087 3096 24 3081 3087 10 3081 3126 11 3075 3081 13 3192 3195 1 3192 3198 2 3171 3180 19 3162 3171 21 3153 3162 21 3144 3153 21 3138 3144 22 3138 3192 11 3132 3138 13 3258 3261 1 3258 3264 2 3237 3246 19 3228 3237 21 3219 3228 21 3210 3219 21 3204 3210 22 3204 3258 11 3198 3204 13 3324 3327 1 3324 3330 2 3303 3312 19 3294 3303 21 3285 3294 21 3276 3285 21 3270 3276 22 3270 3324 11 3264 3270 13 3366 3369 1 3366 3372 2 3351 3354 1 3351 3357 2 3342 3351 23 3336 3342 10 3336 3366 11 3330 3336 13 3396 3399 1 3396 3402 2 3378 3384 25 3378 3396 11 3372 3378 13 3441 3444 1 3441 3447 2 3432 3435 5 3432 3438 5 3423 3432 7 3414 3423 8 3408 3414 10 3408 3441 11 3402 3408 13 3471 3474 1 3471 3477 2 3459 3468 64 3453 3459 10 3453 3471 11 3447 3453 13 3537 3540 1 3537 3543 2 3516 3525 19 3507 3516 21 3498 3507 21 3489 3498 21 3483 3489 22 3483 3537 11 3477 3483 13 3567 3570 1 3567 3573 2 3549 3555 25 3549 3567 11 3543 3549 13 3675 3678 66 3672 3675 67 3663 3672 69 3654 3663 70 3651 3654 71 3642 3651 71 3633 3642 70 3630 3633 71 3621 3630 71 3612 3621 70 3609 3612 71 3600 3609 71 3591 3600 70 3588 3591 69 3585 3588 72 3582 3585 66 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 18 21 2 9 3 12 4 6 3 9 5 6 3 12 4 0 3 6 5 0 3 9 5 0 3 12 4 57 63 66 2 45 39 48 9 42 39 45 10 42 39 48 9 36 30 39 12 33 30 36 10 33 30 39 12 30 39 42 12 30 39 45 12 27 24 30 15 27 24 57 16 24 30 33 17 24 30 36 17 21 18 24 21 18 24 27 22 105 111 114 2 99 93 102 5 96 93 99 5 96 93 102 5 87 81 90 5 84 81 87 5 84 81 90 5 78 75 81 26 78 75 93 26 75 81 84 28 75 81 87 28 75 81 90 28 75 93 96 28 75 93 99 28 75 93 102 28 72 69 75 29 72 69 105 16 69 75 78 30 66 63 69 21 63 69 72 22 171 177 180 2 165 159 168 33 162 159 165 33 162 159 168 33 156 150 159 34 153 150 156 35 153 150 159 34 150 159 162 36 150 159 165 36 150 159 168 36 147 141 150 37 144 141 147 38 144 141 150 37 141 150 153 39 141 150 156 39 138 132 141 37 135 132 138 38 135 132 141 37 132 141 144 37 132 141 147 37 129 123 132 37 126 123 129 38 126 123 132 37 123 132 135 37 123 132 138 37 120 117 123 43 120 117 171 16 117 123 126 44 117 123 129 44 114 111 117 21 111 117 120 22 222 228 231 2 216 213 219 47 207 213 216 2 207 213 219 2 204 198 207 48 201 198 204 10 201 198 207 48 195 189 198 12 192 189 195 10 192 189 198 12 189 198 201 12 189 198 204 12 186 183 189 15 186 183 222 16 183 189 192 17 183 189 195 17 180 177 183 21 177 183 186 22 279 285 288 2 273 267 276 5 270 267 273 5 270 267 276 5 261 255 264 5 258 255 261 5 258 255 264 5 252 249 255 26 252 249 267 26 249 255 258 28 249 255 261 28 249 255 264 28 249 267 270 28 249 267 273 28 249 267 276 28 246 240 249 52 243 240 246 10 243 240 249 52 240 249 252 53 237 234 240 15 237 234 279 16 234 240 243 17 234 240 246 17 231 228 234 21 228 234 237 22 324 330 333 2 312 306 315 9 309 306 312 10 309 306 315 9 303 297 306 12 300 297 303 10 300 297 306 12 297 306 309 12 297 306 312 12 294 291 297 15 294 291 324 16 291 297 300 17 291 297 303 17 288 285 291 21 285 291 294 22 354 360 363 2 348 342 351 5 345 342 348 5 345 342 351 5 339 336 342 57 339 336 354 16 336 342 345 58 336 342 348 58 336 342 351 58 333 330 336 21 330 336 339 22 399 405 408 2 387 381 390 9 384 381 387 10 384 381 390 9 378 372 381 12 375 372 378 10 375 372 381 12 372 381 384 12 372 381 387 12 369 366 372 15 369 366 399 16 366 372 375 17 366 372 378 17 363 360 366 21 360 366 369 22 447 453 456 2 441 435 444 5 438 435 441 5 438 435 444 5 429 423 432 5 426 423 429 5 426 423 432 5 420 417 423 26 420 417 435 26 417 423 426 28 417 423 429 28 417 423 432 28 417 435 438 28 417 435 441 28 417 435 444 28 414 411 417 29 414 411 447 16 411 417 420 30 408 405 411 21 405 411 414 22 492 498 501 2 480 474 483 9 477 474 480 10 477 474 483 9 471 465 474 12 468 465 471 10 468 465 474 12 465 474 477 12 465 474 480 12 462 459 465 15 462 459 492 16 459 465 468 17 459 465 471 17 456 453 459 21 453 459 462 22 537 543 546 2 525 519 528 9 522 519 525 10 522 519 528 9 516 510 519 12 513 510 516 10 513 510 519 12 510 519 522 12 510 519 525 12 507 504 510 15 507 504 537 16 504 510 513 17 504 510 516 17 501 498 504 21 498 504 507 22 594 600 603 2 588 582 591 5 585 582 588 5 585 582 591 5 576 570 579 5 573 570 576 5 573 570 579 5 567 564 570 26 567 564 582 26 564 570 573 28 564 570 576 28 564 570 579 28 564 582 585 28 564 582 588 28 564 582 591 28 561 555 564 52 558 555 561 10 558 555 564 52 555 564 567 53 552 549 555 15 552 549 594 16 549 555 558 17 549 555 561 17 546 543 549 21 543 549 552 22 639 645 648 2 627 621 630 9 624 621 627 10 624 621 630 9 618 612 621 12 615 612 618 10 615 612 621 12 612 621 624 12 612 621 627 12 609 606 612 15 609 606 639 16 606 612 615 17 606 612 618 17 603 600 606 21 600 606 609 22 672 678 681 2 663 657 666 60 660 657 663 61 660 657 666 60 657 666 669 62 654 651 657 15 654 651 672 16 651 657 660 63 651 657 663 63 648 645 651 21 645 651 654 22 717 723 726 2 705 699 708 9 702 699 705 10 702 699 708 9 696 690 699 12 693 690 696 10 693 690 699 12 690 699 702 12 690 699 705 12 687 684 690 15 687 684 717 16 684 690 693 17 684 690 696 17 681 678 684 21 678 684 687 22 774 780 783 2 768 762 771 5 765 762 768 5 765 762 771 5 756 750 759 5 753 750 756 5 753 750 759 5 747 744 750 26 747 744 762 26 744 750 753 28 744 750 756 28 744 750 759 28 744 762 765 28 744 762 768 28 744 762 771 28 741 735 744 52 738 735 741 10 738 735 744 52 735 744 747 53 732 729 735 15 732 729 774 16 729 735 738 17 729 735 741 17 726 723 729 21 723 729 732 22 846 852 855 2 840 837 843 65 834 831 837 66 831 837 840 66 828 825 831 66 825 831 834 66 822 819 825 66 819 825 828 66 816 819 822 70 813 810 816 73 807 804 810 76 804 810 813 78 801 804 807 80 798 792 801 84 795 792 798 5 795 792 801 84 789 786 792 57 789 786 846 16 786 792 795 58 786 792 798 58 783 780 786 21 780 786 789 22 897 903 906 2 888 891 894 88 885 882 888 89 879 876 882 91 876 882 885 93 873 876 879 95 873 891 894 98 870 864 873 99 867 864 870 5 867 864 873 99 861 858 864 57 861 858 897 16 858 864 867 58 858 864 870 58 855 852 858 21 852 858 861 22 954 960 963 2 948 942 951 5 945 942 948 5 945 942 951 5 936 930 939 5 933 930 936 5 933 930 939 5 927 924 930 26 927 924 942 26 924 930 933 28 924 930 936 28 924 930 939 28 924 942 945 28 924 942 948 28 924 942 951 28 921 915 924 52 918 915 921 10 918 915 924 52 915 924 927 53 912 909 915 15 912 909 954 16 909 915 918 17 909 915 921 17 906 903 909 21 903 909 912 22 999 1005 1008 2 987 981 990 9 984 981 987 10 984 981 990 9 978 972 981 12 975 972 978 10 975 972 981 12 972 981 984 12 972 981 987 12 969 966 972 15 969 966 999 16 966 972 975 17 966 972 978 17 963 960 966 21 960 966 969 22 1038 1035 3672 104 1032 1035 1038 108 1029 1023 1032 111 1026 1023 1029 112 1026 1023 1032 111 1020 1017 1023 115 1017 1023 1026 117 1017 1023 1029 117 1011 1017 1020 120 1011 1041 1044 2 1008 1005 1017 122 1005 1017 1020 124 1080 1086 1089 2 1068 1062 1071 9 1065 1062 1068 10 1065 1062 1071 9 1059 1053 1062 12 1056 1053 1059 10 1056 1053 1062 12 1053 1062 1065 12 1053 1062 1068 12 1050 1047 1053 15 1050 1047 1080 16 1047 1053 1056 17 1047 1053 1059 17 1044 1041 1047 21 1041 1047 1050 22 1128 1134 1137 2 1122 1116 1125 5 1119 1116 1122 5 1119 1116 1125 5 1110 1104 1113 5 1107 1104 1110 5 1107 1104 1113 5 1101 1098 1104 26 1101 1098 1116 26 1098 1104 1107 28 1098 1104 1110 28 1098 1104 1113 28 1098 1116 1119 28 1098 1116 1122 28 1098 1116 1125 28 1095 1092 1098 29 1095 1092 1128 16 1092 1098 1101 30 1089 1086 1092 21 1086 1092 1095 22 1158 1164 1167 2 1152 1146 1155 5 1149 1146 1152 5 1149 1146 1155 5 1143 1140 1146 57 1143 1140 1158 16 1140 1146 1149 58 1140 1146 1152 58 1140 1146 1155 58 1137 1134 1140 21 1134 1140 1143 22 1230 1236 1239 2 1224 1221 1227 126 1215 1212 1218 126 1209 1212 1215 128 1209 1212 1218 128 1209 1221 1224 128 1209 1221 1227 128 1206 1203 1209 128 1200 1194 1203 129 1197 1194 1200 130 1197 1194 1203 129 1194 1203 1206 131 1191 1185 1194 37 1188 1185 1191 38 1188 1185 1194 37 1185 1194 1197 133 1185 1194 1200 133 1182 1176 1185 37 1179 1176 1182 38 1179 1176 1185 37 1176 1185 1188 37 1176 1185 1191 37 1173 1170 1176 43 1173 1170 1230 16 1170 1176 1179 44 1170 1176 1182 44 1167 1164 1170 21 1164 1170 1173 22 1287 1293 1296 2 1281 1275 1284 5 1278 1275 1281 5 1278 1275 1284 5 1269 1263 1272 5 1266 1263 1269 5 1266 1263 1272 5 1260 1257 1263 26 1260 1257 1275 26 1257 1263 1266 28 1257 1263 1269 28 1257 1263 1272 28 1257 1275 1278 28 1257 1275 1281 28 1257 1275 1284 28 1254 1248 1257 52 1251 1248 1254 10 1251 1248 1257 52 1248 1257 1260 53 1245 1242 1248 15 1245 1242 1287 16 1242 1248 1251 17 1242 1248 1254 17 1239 1236 1242 21 1236 1242 1245 22 1332 1338 1341 2 1320 1314 1323 9 1317 1314 1320 10 1317 1314 1323 9 1311 1305 1314 12 1308 1305 1311 10 1308 1305 1314 12 1305 1314 1317 12 1305 1314 1320 12 1302 1299 1305 15 1302 1299 1332 16 1299 1305 1308 17 1299 1305 1311 17 1296 1293 1299 21 1293 1299 1302 22 1398 1404 1407 2 1392 1386 1395 33 1389 1386 1392 33 1389 1386 1395 33 1383 1377 1386 34 1380 1377 1383 35 1380 1377 1386 34 1377 1386 1389 36 1377 1386 1392 36 1377 1386 1395 36 1374 1368 1377 37 1371 1368 1374 38 1371 1368 1377 37 1368 1377 1380 39 1368 1377 1383 39 1365 1359 1368 37 1362 1359 1365 38 1362 1359 1368 37 1359 1368 1371 37 1359 1368 1374 37 1356 1350 1359 37 1353 1350 1356 38 1353 1350 1359 37 1350 1359 1362 37 1350 1359 1365 37 1347 1344 1350 43 1347 1344 1398 16 1344 1350 1353 44 1344 1350 1356 44 1341 1338 1344 21 1338 1344 1347 22 1443 1449 1452 2 1431 1425 1434 9 1428 1425 1431 10 1428 1425 1434 9 1422 1416 1425 12 1419 1416 1422 10 1419 1416 1425 12 1416 1425 1428 12 1416 1425 1431 12 1413 1410 1416 15 1413 1410 1443 16 1410 1416 1419 17 1410 1416 1422 17 1407 1404 1410 21 1404 1410 1413 22 1485 1491 1494 2 1479 1476 1482 47 1470 1476 1479 2 1470 1476 1482 2 1467 1461 1470 48 1464 1461 1467 10 1464 1461 1470 48 1458 1455 1461 15 1458 1455 1485 16 1455 1461 1464 17 1455 1461 1467 17 1452 1449 1455 21 1449 1455 1458 22 1515 1521 1524 2 1509 1503 1512 5 1506 1503 1509 5 1506 1503 1512 5 1500 1497 1503 57 1500 1497 1515 16 1497 1503 1506 58 1497 1503 1509 58 1497 1503 1512 58 1494 1491 1497 21 1491 1497 1500 22 1560 1566 1569 2 1548 1542 1551 9 1545 1542 1548 10 1545 1542 1551 9 1539 1533 1542 12 1536 1533 1539 10 1536 1533 1542 12 1533 1542 1545 12 1533 1542 1548 12 1530 1527 1533 15 1530 1527 1560 16 1527 1533 1536 17 1527 1533 1539 17 1524 1521 1527 21 1521 1527 1530 22 1590 1596 1599 2 1584 1578 1587 137 1581 1578 1584 61 1581 1578 1587 137 1575 1572 1578 15 1575 1572 1590 16 1572 1578 1581 63 1572 1578 1584 63 1569 1566 1572 21 1566 1572 1575 22 1635 1641 1644 2 1623 1617 1626 9 1620 1617 1623 10 1620 1617 1626 9 1614 1608 1617 12 1611 1608 1614 10 1611 1608 1617 12 1608 1617 1620 12 1608 1617 1623 12 1605 1602 1608 15 1605 1602 1635 16 1602 1608 1611 17 1602 1608 1614 17 1599 1596 1602 21 1596 1602 1605 22 1665 1671 1674 2 1665 1671 1677 2 1659 1653 1662 5 1656 1653 1659 5 1656 1653 1662 5 1650 1647 1653 57 1650 1647 1665 16 1647 1653 1656 58 1647 1653 1659 58 1647 1653 1662 58 1644 1641 1647 21 1641 1647 1650 22 1674 1671 1677 47 1692 1698 1701 2 1689 1683 1692 4 1686 1683 1689 5 1686 1683 1692 4 1680 1683 1686 5 1680 1683 1689 5 1680 1683 1692 4 1758 1764 1767 2 1752 1746 1755 33 1749 1746 1752 33 1749 1746 1755 33 1743 1737 1746 34 1740 1737 1743 35 1740 1737 1746 34 1737 1746 1749 36 1737 1746 1752 36 1737 1746 1755 36 1734 1728 1737 37 1731 1728 1734 38 1731 1728 1737 37 1728 1737 1740 39 1728 1737 1743 39 1725 1719 1728 37 1722 1719 1725 38 1722 1719 1728 37 1719 1728 1731 37 1719 1728 1734 37 1716 1710 1719 37 1713 1710 1716 38 1713 1710 1719 37 1710 1719 1722 37 1710 1719 1725 37 1707 1704 1710 43 1707 1704 1758 16 1704 1710 1713 44 1704 1710 1716 44 1701 1698 1704 21 1698 1704 1707 22 1806 1812 1815 2 1800 1794 1803 5 1797 1794 1800 5 1797 1794 1803 5 1788 1782 1791 5 1785 1782 1788 5 1785 1782 1791 5 1779 1776 1782 26 1779 1776 1794 26 1776 1782 1785 28 1776 1782 1788 28 1776 1782 1791 28 1776 1794 1797 28 1776 1794 1800 28 1776 1794 1803 28 1773 1770 1776 29 1773 1770 1806 16 1770 1776 1779 30 1767 1764 1770 21 1764 1770 1773 22 1872 1878 1881 2 1866 1860 1869 33 1863 1860 1866 33 1863 1860 1869 33 1857 1851 1860 34 1854 1851 1857 35 1854 1851 1860 34 1851 1860 1863 36 1851 1860 1866 36 1851 1860 1869 36 1848 1842 1851 37 1845 1842 1848 38 1845 1842 1851 37 1842 1851 1854 39 1842 1851 1857 39 1839 1833 1842 37 1836 1833 1839 38 1836 1833 1842 37 1833 1842 1845 37 1833 1842 1848 37 1830 1824 1833 37 1827 1824 1830 38 1827 1824 1833 37 1824 1833 1836 37 1824 1833 1839 37 1821 1818 1824 43 1821 1818 1872 16 1818 1824 1827 44 1818 1824 1830 44 1815 1812 1818 21 1812 1818 1821 22 1923 1929 1932 2 1917 1914 1920 47 1908 1914 1917 2 1908 1914 1920 2 1905 1899 1908 48 1902 1899 1905 10 1902 1899 1908 48 1896 1890 1899 12 1893 1890 1896 10 1893 1890 1899 12 1890 1899 1902 12 1890 1899 1905 12 1887 1884 1890 15 1887 1884 1923 16 1884 1890 1893 17 1884 1890 1896 17 1881 1878 1884 21 1878 1884 1887 22 1980 1986 1989 2 1974 1968 1977 5 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2067 2064 2070 5 2067 2064 2073 5 2061 2058 2064 57 2061 2058 2076 16 2058 2064 2067 58 2058 2064 2070 58 2058 2064 2073 58 2055 2052 2058 21 2052 2058 2061 22 2142 2148 2151 2 2136 2130 2139 33 2133 2130 2136 33 2133 2130 2139 33 2127 2121 2130 34 2124 2121 2127 35 2124 2121 2130 34 2121 2130 2133 36 2121 2130 2136 36 2121 2130 2139 36 2118 2112 2121 37 2115 2112 2118 38 2115 2112 2121 37 2112 2121 2124 39 2112 2121 2127 39 2109 2103 2112 37 2106 2103 2109 38 2106 2103 2112 37 2103 2112 2115 37 2103 2112 2118 37 2100 2094 2103 37 2097 2094 2100 38 2097 2094 2103 37 2094 2103 2106 37 2094 2103 2109 37 2091 2088 2094 43 2091 2088 2142 16 2088 2094 2097 44 2088 2094 2100 44 2085 2082 2088 21 2082 2088 2091 22 2190 2196 2199 2 2184 2178 2187 5 2181 2178 2184 5 2181 2178 2187 5 2172 2166 2175 5 2169 2166 2172 5 2169 2166 2175 5 2163 2160 2166 26 2163 2160 2178 26 2160 2166 2169 28 2160 2166 2172 28 2160 2166 2175 28 2160 2178 2181 28 2160 2178 2184 28 2160 2178 2187 28 2157 2154 2160 29 2157 2154 2190 16 2154 2160 2163 30 2151 2148 2154 21 2148 2154 2157 22 2235 2241 2244 2 2223 2217 2226 9 2220 2217 2223 10 2220 2217 2226 9 2214 2208 2217 12 2211 2208 2214 10 2211 2208 2217 12 2208 2217 2220 12 2208 2217 2223 12 2205 2202 2208 15 2205 2202 2235 16 2202 2208 2211 17 2202 2208 2214 17 2199 2196 2202 21 2196 2202 2205 22 2280 2286 2289 2 2268 2262 2271 9 2265 2262 2268 10 2265 2262 2271 9 2259 2253 2262 12 2256 2253 2259 10 2256 2253 2262 12 2253 2262 2265 12 2253 2262 2268 12 2250 2247 2253 15 2250 2247 2280 16 2247 2253 2256 17 2247 2253 2259 17 2244 2241 2247 21 2241 2247 2250 22 2337 2343 2346 2 2331 2325 2334 5 2328 2325 2331 5 2328 2325 2334 5 2319 2313 2322 5 2316 2313 2319 5 2316 2313 2322 5 2310 2307 2313 26 2310 2307 2325 26 2307 2313 2316 28 2307 2313 2319 28 2307 2313 2322 28 2307 2325 2328 28 2307 2325 2331 28 2307 2325 2334 28 2304 2298 2307 52 2301 2298 2304 10 2301 2298 2307 52 2298 2307 2310 53 2295 2292 2298 15 2295 2292 2337 16 2292 2298 2301 17 2292 2298 2304 17 2289 2286 2292 21 2286 2292 2295 22 2403 2409 2412 2 2397 2391 2400 33 2394 2391 2397 33 2394 2391 2400 33 2388 2382 2391 34 2385 2382 2388 35 2385 2382 2391 34 2382 2391 2394 36 2382 2391 2397 36 2382 2391 2400 36 2379 2373 2382 37 2376 2373 2379 38 2376 2373 2382 37 2373 2382 2385 39 2373 2382 2388 39 2370 2364 2373 37 2367 2364 2370 38 2367 2364 2373 37 2364 2373 2376 37 2364 2373 2379 37 2361 2355 2364 37 2358 2355 2361 38 2358 2355 2364 37 2355 2364 2367 37 2355 2364 2370 37 2352 2349 2355 43 2352 2349 2403 16 2349 2355 2358 44 2349 2355 2361 44 2346 2343 2349 21 2343 2349 2352 22 2436 2442 2445 2 2427 2421 2430 60 2424 2421 2427 61 2424 2421 2430 60 2421 2430 2433 62 2418 2415 2421 15 2418 2415 2436 16 2415 2421 2424 63 2415 2421 2427 63 2412 2409 2415 21 2409 2415 2418 22 2502 2508 2511 2 2496 2490 2499 33 2493 2490 2496 33 2493 2490 2499 33 2487 2481 2490 34 2484 2481 2487 35 2484 2481 2490 34 2481 2490 2493 36 2481 2490 2496 36 2481 2490 2499 36 2478 2472 2481 37 2475 2472 2478 38 2475 2472 2481 37 2472 2481 2484 39 2472 2481 2487 39 2469 2463 2472 37 2466 2463 2469 38 2466 2463 2472 37 2463 2472 2475 37 2463 2472 2478 37 2460 2454 2463 37 2457 2454 2460 38 2457 2454 2463 37 2454 2463 2466 37 2454 2463 2469 37 2451 2448 2454 43 2451 2448 2502 16 2448 2454 2457 44 2448 2454 2460 44 2445 2442 2448 21 2442 2448 2451 22 2559 2565 2568 2 2553 2547 2556 5 2550 2547 2553 5 2550 2547 2556 5 2541 2535 2544 5 2538 2535 2541 5 2538 2535 2544 5 2532 2529 2535 26 2532 2529 2547 26 2529 2535 2538 28 2529 2535 2541 28 2529 2535 2544 28 2529 2547 2550 28 2529 2547 2553 28 2529 2547 2556 28 2526 2520 2529 52 2523 2520 2526 10 2523 2520 2529 52 2520 2529 2532 53 2517 2514 2520 15 2517 2514 2559 16 2514 2520 2523 17 2514 2520 2526 17 2511 2508 2514 21 2508 2514 2517 22 2631 2637 2640 2 2625 2622 2628 65 2619 2616 2622 66 2616 2622 2625 66 2613 2610 2616 66 2610 2616 2619 66 2607 2604 2610 66 2604 2610 2613 66 2601 2604 2607 70 2598 2595 2601 73 2592 2589 2595 76 2589 2595 2598 78 2586 2589 2592 80 2583 2577 2586 84 2580 2577 2583 5 2580 2577 2586 84 2574 2571 2577 57 2574 2571 2631 16 2571 2577 2580 58 2571 2577 2583 58 2568 2565 2571 21 2565 2571 2574 22 2682 2688 2691 2 2673 2676 2679 88 2670 2667 2673 89 2664 2661 2667 91 2661 2667 2670 93 2658 2661 2664 95 2658 2676 2679 98 2655 2649 2658 99 2652 2649 2655 5 2652 2649 2658 99 2646 2643 2649 57 2646 2643 2682 16 2643 2649 2652 58 2643 2649 2655 58 2640 2637 2643 21 2637 2643 2646 22 2739 2745 2748 2 2733 2727 2736 5 2730 2727 2733 5 2730 2727 2736 5 2721 2715 2724 5 2718 2715 2721 5 2718 2715 2724 5 2712 2709 2715 26 2712 2709 2727 26 2709 2715 2718 28 2709 2715 2721 28 2709 2715 2724 28 2709 2727 2730 28 2709 2727 2733 28 2709 2727 2736 28 2706 2700 2709 52 2703 2700 2706 10 2703 2700 2709 52 2700 2709 2712 53 2697 2694 2700 15 2697 2694 2739 16 2694 2700 2703 17 2694 2700 2706 17 2691 2688 2694 21 2688 2694 2697 22 2805 2811 2814 2 2799 2793 2802 33 2796 2793 2799 33 2796 2793 2802 33 2790 2784 2793 34 2787 2784 2790 35 2787 2784 2793 34 2784 2793 2796 36 2784 2793 2799 36 2784 2793 2802 36 2781 2775 2784 37 2778 2775 2781 38 2778 2775 2784 37 2775 2784 2787 39 2775 2784 2790 39 2772 2766 2775 37 2769 2766 2772 38 2769 2766 2775 37 2766 2775 2778 37 2766 2775 2781 37 2763 2757 2766 37 2760 2757 2763 38 2760 2757 2766 37 2757 2766 2769 37 2757 2766 2772 37 2754 2751 2757 43 2754 2751 2805 16 2751 2757 2760 44 2751 2757 2763 44 2748 2745 2751 21 2745 2751 2754 22 2847 2853 2856 2 2841 2838 2844 47 2832 2838 2841 2 2832 2838 2844 2 2829 2823 2832 48 2826 2823 2829 10 2826 2823 2832 48 2820 2817 2823 15 2820 2817 2847 16 2817 2823 2826 17 2817 2823 2829 17 2814 2811 2817 21 2811 2817 2820 22 2913 2919 2922 2 2907 2901 2910 33 2904 2901 2907 33 2904 2901 2910 33 2898 2892 2901 34 2895 2892 2898 35 2895 2892 2901 34 2892 2901 2904 36 2892 2901 2907 36 2892 2901 2910 36 2889 2883 2892 37 2886 2883 2889 38 2886 2883 2892 37 2883 2892 2895 39 2883 2892 2898 39 2880 2874 2883 37 2877 2874 2880 38 2877 2874 2883 37 2874 2883 2886 37 2874 2883 2889 37 2871 2865 2874 37 2868 2865 2871 38 2868 2865 2874 37 2865 2874 2877 37 2865 2874 2880 37 2862 2859 2865 43 2862 2859 2913 16 2859 2865 2868 44 2859 2865 2871 44 2856 2853 2859 21 2853 2859 2862 22 2961 2967 2970 2 2955 2949 2958 5 2952 2949 2955 5 2952 2949 2958 5 2943 2937 2946 5 2940 2937 2943 5 2940 2937 2946 5 2934 2931 2937 26 2934 2931 2949 26 2931 2937 2940 28 2931 2937 2943 28 2931 2937 2946 28 2931 2949 2952 28 2931 2949 2955 28 2931 2949 2958 28 2928 2925 2931 29 2928 2925 2961 16 2925 2931 2934 30 2922 2919 2925 21 2919 2925 2928 22 3000 2997 3588 104 2994 2997 3000 108 2991 2985 2994 111 2988 2985 2991 112 2988 2985 2994 111 2982 2979 2985 115 2979 2985 2988 117 2979 2985 2991 117 2973 2979 2982 120 2973 3003 3006 2 2970 2967 2979 122 2967 2979 2982 124 3069 3075 3078 2 3063 3060 3066 126 3054 3051 3057 126 3048 3051 3054 128 3048 3051 3057 128 3048 3060 3063 128 3048 3060 3066 128 3045 3042 3048 128 3039 3033 3042 129 3036 3033 3039 130 3036 3033 3042 129 3033 3042 3045 131 3030 3024 3033 37 3027 3024 3030 38 3027 3024 3033 37 3024 3033 3036 133 3024 3033 3039 133 3021 3015 3024 37 3018 3015 3021 38 3018 3015 3024 37 3015 3024 3027 37 3015 3024 3030 37 3012 3009 3015 43 3012 3009 3069 16 3009 3015 3018 44 3009 3015 3021 44 3006 3003 3009 21 3003 3009 3012 22 3126 3132 3135 2 3120 3114 3123 5 3117 3114 3120 5 3117 3114 3123 5 3108 3102 3111 5 3105 3102 3108 5 3105 3102 3111 5 3099 3096 3102 26 3099 3096 3114 26 3096 3102 3105 28 3096 3102 3108 28 3096 3102 3111 28 3096 3114 3117 28 3096 3114 3120 28 3096 3114 3123 28 3093 3087 3096 52 3090 3087 3093 10 3090 3087 3096 52 3087 3096 3099 53 3084 3081 3087 15 3084 3081 3126 16 3081 3087 3090 17 3081 3087 3093 17 3078 3075 3081 21 3075 3081 3084 22 3192 3198 3201 2 3186 3180 3189 33 3183 3180 3186 33 3183 3180 3189 33 3177 3171 3180 34 3174 3171 3177 35 3174 3171 3180 34 3171 3180 3183 36 3171 3180 3186 36 3171 3180 3189 36 3168 3162 3171 37 3165 3162 3168 38 3165 3162 3171 37 3162 3171 3174 39 3162 3171 3177 39 3159 3153 3162 37 3156 3153 3159 38 3156 3153 3162 37 3153 3162 3165 37 3153 3162 3168 37 3150 3144 3153 37 3147 3144 3150 38 3147 3144 3153 37 3144 3153 3156 37 3144 3153 3159 37 3141 3138 3144 43 3141 3138 3192 16 3138 3144 3147 44 3138 3144 3150 44 3135 3132 3138 21 3132 3138 3141 22 3258 3264 3267 2 3252 3246 3255 33 3249 3246 3252 33 3249 3246 3255 33 3243 3237 3246 34 3240 3237 3243 35 3240 3237 3246 34 3237 3246 3249 36 3237 3246 3252 36 3237 3246 3255 36 3234 3228 3237 37 3231 3228 3234 38 3231 3228 3237 37 3228 3237 3240 39 3228 3237 3243 39 3225 3219 3228 37 3222 3219 3225 38 3222 3219 3228 37 3219 3228 3231 37 3219 3228 3234 37 3216 3210 3219 37 3213 3210 3216 38 3213 3210 3219 37 3210 3219 3222 37 3210 3219 3225 37 3207 3204 3210 43 3207 3204 3258 16 3204 3210 3213 44 3204 3210 3216 44 3201 3198 3204 21 3198 3204 3207 22 3324 3330 3333 2 3318 3312 3321 33 3315 3312 3318 33 3315 3312 3321 33 3309 3303 3312 34 3306 3303 3309 35 3306 3303 3312 34 3303 3312 3315 36 3303 3312 3318 36 3303 3312 3321 36 3300 3294 3303 37 3297 3294 3300 38 3297 3294 3303 37 3294 3303 3306 39 3294 3303 3309 39 3291 3285 3294 37 3288 3285 3291 38 3288 3285 3294 37 3285 3294 3297 37 3285 3294 3300 37 3282 3276 3285 37 3279 3276 3282 38 3279 3276 3285 37 3276 3285 3288 37 3276 3285 3291 37 3273 3270 3276 43 3273 3270 3324 16 3270 3276 3279 44 3270 3276 3282 44 3267 3264 3270 21 3264 3270 3273 22 3366 3372 3375 2 3360 3357 3363 47 3351 3357 3360 2 3351 3357 3363 2 3348 3342 3351 48 3345 3342 3348 10 3345 3342 3351 48 3339 3336 3342 15 3339 3336 3366 16 3336 3342 3345 17 3336 3342 3348 17 3333 3330 3336 21 3330 3336 3339 22 3396 3402 3405 2 3390 3384 3393 5 3387 3384 3390 5 3387 3384 3393 5 3381 3378 3384 57 3381 3378 3396 16 3378 3384 3387 58 3378 3384 3390 58 3378 3384 3393 58 3375 3372 3378 21 3372 3378 3381 22 3441 3447 3450 2 3429 3423 3432 9 3426 3423 3429 10 3426 3423 3432 9 3420 3414 3423 12 3417 3414 3420 10 3417 3414 3423 12 3414 3423 3426 12 3414 3423 3429 12 3411 3408 3414 15 3411 3408 3441 16 3408 3414 3417 17 3408 3414 3420 17 3405 3402 3408 21 3402 3408 3411 22 3471 3477 3480 2 3465 3459 3468 137 3462 3459 3465 61 3462 3459 3468 137 3456 3453 3459 15 3456 3453 3471 16 3453 3459 3462 63 3453 3459 3465 63 3450 3447 3453 21 3447 3453 3456 22 3537 3543 3546 2 3531 3525 3534 33 3528 3525 3531 33 3528 3525 3534 33 3522 3516 3525 34 3519 3516 3522 35 3519 3516 3525 34 3516 3525 3528 36 3516 3525 3531 36 3516 3525 3534 36 3513 3507 3516 37 3510 3507 3513 38 3510 3507 3516 37 3507 3516 3519 39 3507 3516 3522 39 3504 3498 3507 37 3501 3498 3504 38 3501 3498 3507 37 3498 3507 3510 37 3498 3507 3513 37 3495 3489 3498 37 3492 3489 3495 38 3492 3489 3498 37 3489 3498 3501 37 3489 3498 3504 37 3486 3483 3489 43 3486 3483 3537 16 3483 3489 3492 44 3483 3489 3495 44 3480 3477 3483 21 3477 3483 3486 22 3567 3573 3576 2 3567 3573 3579 2 3561 3555 3564 5 3558 3555 3561 5 3558 3555 3564 5 3552 3549 3555 57 3552 3549 3567 16 3549 3555 3558 58 3549 3555 3561 58 3549 3555 3564 58 3546 3543 3549 21 3543 3549 3552 22 3576 3573 3579 47 3669 3663 3672 144 3666 3663 3669 145 3666 3663 3672 144 3660 3654 3663 147 3657 3654 3660 145 3657 3654 3663 147 3654 3663 3666 147 3654 3663 3669 147 3651 3654 3657 149 3651 3654 3660 149 3648 3642 3651 149 3645 3642 3648 145 3645 3642 3651 149 3639 3633 3642 147 3636 3633 3639 145 3636 3633 3642 147 3633 3642 3645 147 3633 3642 3648 147 3630 3633 3636 149 3630 3633 3639 149 3627 3621 3630 149 3624 3621 3627 145 3624 3621 3630 149 3618 3612 3621 147 3615 3612 3618 145 3615 3612 3621 147 3612 3621 3624 147 3612 3621 3627 147 3609 3612 3615 149 3609 3612 3618 149 3606 3600 3609 149 3603 3600 3606 145 3603 3600 3609 149 3597 3591 3600 147 3594 3591 3597 145 3594 3591 3600 147 3591 3600 3603 147 3591 3600 3606 147 3588 3591 3594 144 3588 3591 3597 144 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 60 57 63 1 57 63 69 3 51 48 54 8 39 48 51 11 39 48 54 11 30 24 57 13 30 39 48 14 24 30 39 18 24 57 60 19 24 57 63 20 18 24 30 23 18 24 57 24 108 105 111 1 105 111 117 3 81 75 93 25 75 69 105 27 69 75 81 31 69 75 93 31 69 105 108 19 69 105 111 20 63 69 75 32 63 69 105 24 174 171 177 1 171 177 183 3 141 150 159 40 132 141 150 41 123 117 171 42 123 132 141 41 117 123 132 45 117 171 174 19 117 171 177 20 111 117 123 46 111 117 171 24 225 222 228 1 222 228 234 3 210 207 213 1 198 207 210 49 198 207 213 50 189 183 222 13 189 198 207 51 183 189 198 18 183 222 225 19 183 222 228 20 177 183 189 23 177 183 222 24 282 279 285 1 279 285 291 3 255 249 267 25 240 234 279 13 240 249 255 54 240 249 267 54 234 240 249 55 234 279 282 19 234 279 285 20 228 234 240 23 228 234 279 24 327 324 330 1 324 330 336 3 318 315 321 8 306 315 318 11 306 315 321 11 297 291 324 13 297 306 315 14 291 297 306 18 291 324 327 19 291 324 330 20 285 291 297 23 285 291 324 24 357 354 360 1 354 360 366 3 342 336 354 56 336 354 357 19 336 354 360 20 330 336 342 59 330 336 354 24 402 399 405 1 399 405 411 3 393 390 396 8 381 390 393 11 381 390 396 11 372 366 399 13 372 381 390 14 366 372 381 18 366 399 402 19 366 399 405 20 360 366 372 23 360 366 399 24 450 447 453 1 447 453 459 3 423 417 435 25 417 411 447 27 411 417 423 31 411 417 435 31 411 447 450 19 411 447 453 20 405 411 417 32 405 411 447 24 495 492 498 1 492 498 504 3 486 483 489 8 474 483 486 11 474 483 489 11 465 459 492 13 465 474 483 14 459 465 474 18 459 492 495 19 459 492 498 20 453 459 465 23 453 459 492 24 540 537 543 1 537 543 549 3 531 528 534 8 519 528 531 11 519 528 534 11 510 504 537 13 510 519 528 14 504 510 519 18 504 537 540 19 504 537 543 20 498 504 510 23 498 504 537 24 597 594 600 1 594 600 606 3 570 564 582 25 555 549 594 13 555 564 570 54 555 564 582 54 549 555 564 55 549 594 597 19 549 594 600 20 543 549 555 23 543 549 594 24 642 639 645 1 639 645 651 3 633 630 636 8 621 630 633 11 621 630 636 11 612 606 639 13 612 621 630 14 606 612 621 18 606 639 642 19 606 639 645 20 600 606 612 23 600 606 639 24 675 672 678 1 672 678 684 3 657 651 672 13 651 657 666 64 651 672 675 19 651 672 678 20 645 651 657 23 645 651 672 24 720 717 723 1 717 723 729 3 711 708 714 8 699 708 711 11 699 708 714 11 690 684 717 13 690 699 708 14 684 690 699 18 684 717 720 19 684 717 723 20 678 684 690 23 678 684 717 24 777 774 780 1 774 780 786 3 750 744 762 25 735 729 774 13 735 744 750 54 735 744 762 54 729 735 744 55 729 774 777 19 729 774 780 20 723 729 735 23 723 729 774 24 849 846 852 1 846 852 858 3 831 837 843 67 825 831 837 68 819 816 843 69 819 825 831 68 816 819 825 71 816 843 837 72 810 816 819 74 810 816 843 75 804 801 843 77 804 810 816 79 801 804 810 81 801 843 816 82 801 843 837 83 792 786 846 56 792 801 804 85 792 801 843 86 786 792 801 87 786 846 849 19 786 846 852 20 780 786 792 59 780 786 846 24 900 897 903 1 897 903 909 3 882 888 891 90 876 873 891 92 876 882 888 94 873 876 882 96 873 891 888 97 864 858 897 56 864 873 876 100 864 873 891 101 858 864 873 102 858 897 900 19 858 897 903 20 852 858 864 59 852 858 897 24 957 954 960 1 954 960 966 3 930 924 942 25 915 909 954 13 915 924 930 54 915 924 942 54 909 915 924 55 909 954 957 19 909 954 960 20 903 909 915 23 903 909 954 24 1002 999 1005 1 999 1005 1017 103 993 990 996 8 981 990 993 11 981 990 996 11 972 966 999 13 972 981 990 14 966 972 981 18 966 999 1002 19 966 999 1005 20 960 966 972 23 960 966 999 24 1035 1032 3678 105 1035 3672 3663 106 1035 3672 3675 107 1032 1035 3672 109 1032 3678 3675 110 1023 1032 1035 113 1023 1032 3678 114 1017 1011 1041 116 1017 1023 1032 118 1014 1011 1017 119 1014 1011 1041 1 1011 1017 1023 121 1011 1041 1047 3 1005 1017 1011 123 1005 1017 1023 125 1083 1080 1086 1 1080 1086 1092 3 1074 1071 1077 8 1062 1071 1074 11 1062 1071 1077 11 1053 1047 1080 13 1053 1062 1071 14 1047 1053 1062 18 1047 1080 1083 19 1047 1080 1086 20 1041 1047 1053 23 1041 1047 1080 24 1131 1128 1134 1 1128 1134 1140 3 1104 1098 1116 25 1098 1092 1128 27 1092 1098 1104 31 1092 1098 1116 31 1092 1128 1131 19 1092 1128 1134 20 1086 1092 1098 32 1086 1092 1128 24 1161 1158 1164 1 1158 1164 1170 3 1146 1140 1158 56 1140 1158 1161 19 1140 1158 1164 20 1134 1140 1146 59 1134 1140 1158 24 1233 1230 1236 1 1230 1236 1242 3 1212 1209 1221 127 1203 1209 1212 127 1203 1209 1221 127 1194 1203 1209 132 1185 1194 1203 134 1176 1170 1230 42 1176 1185 1194 41 1170 1176 1185 45 1170 1230 1233 19 1170 1230 1236 20 1164 1170 1176 46 1164 1170 1230 24 1290 1287 1293 1 1287 1293 1299 3 1263 1257 1275 25 1248 1242 1287 13 1248 1257 1263 54 1248 1257 1275 54 1242 1248 1257 55 1242 1287 1290 19 1242 1287 1293 20 1236 1242 1248 23 1236 1242 1287 24 1335 1332 1338 1 1332 1338 1344 3 1326 1323 1329 8 1314 1323 1326 11 1314 1323 1329 11 1305 1299 1332 13 1305 1314 1323 14 1299 1305 1314 18 1299 1332 1335 19 1299 1332 1338 20 1293 1299 1305 23 1293 1299 1332 24 1401 1398 1404 1 1398 1404 1410 3 1368 1377 1386 40 1359 1368 1377 41 1350 1344 1398 42 1350 1359 1368 41 1344 1350 1359 45 1344 1398 1401 19 1344 1398 1404 20 1338 1344 1350 46 1338 1344 1398 24 1446 1443 1449 1 1443 1449 1455 3 1437 1434 1440 8 1425 1434 1437 11 1425 1434 1440 11 1416 1410 1443 13 1416 1425 1434 14 1410 1416 1425 18 1410 1443 1446 19 1410 1443 1449 20 1404 1410 1416 23 1404 1410 1443 24 1488 1485 1491 1 1485 1491 1497 3 1473 1470 1476 1 1461 1455 1485 13 1461 1470 1473 49 1461 1470 1476 50 1455 1461 1470 135 1455 1485 1488 19 1455 1485 1491 20 1449 1455 1461 23 1449 1455 1485 24 1518 1515 1521 1 1515 1521 1527 3 1503 1497 1515 56 1497 1515 1518 19 1497 1515 1521 20 1491 1497 1503 59 1491 1497 1515 24 1563 1560 1566 1 1560 1566 1572 3 1554 1551 1557 8 1542 1551 1554 11 1542 1551 1557 11 1533 1527 1560 13 1533 1542 1551 14 1527 1533 1542 18 1527 1560 1563 19 1527 1560 1566 20 1521 1527 1533 23 1521 1527 1560 24 1593 1590 1596 1 1590 1596 1602 3 1587 3468 3459 136 1578 1572 1590 13 1578 1587 3468 136 1572 1578 1587 138 1572 1590 1593 19 1572 1590 1596 20 1566 1572 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18 2466 2463 2472 2475 14 2466 2463 2472 2478 14 2466 2463 2472 2481 18 2463 2472 2481 2484 13 2463 2472 2481 2487 13 2460 2454 2448 2502 13 2460 2454 2463 2466 14 2460 2454 2463 2469 14 2460 2454 2463 2472 18 2457 2454 2448 2502 13 2457 2454 2463 2466 14 2457 2454 2463 2469 14 2457 2454 2463 2472 18 2454 2463 2472 2475 18 2454 2463 2472 2478 18 2451 2448 2454 2457 13 2451 2448 2454 2460 13 2451 2448 2454 2463 13 2451 2448 2502 2505 4 2451 2448 -2502 2505 3 2451 2448 -2502 2505 17 2451 2448 2502 2508 3 2448 2454 2463 2466 18 2448 2454 2463 2469 18 2448 2502 2508 2511 2 2445 2442 2448 2451 3 2445 2442 2448 2454 3 2445 2442 2448 2502 3 2442 2448 2454 2457 13 2442 2448 2454 2460 13 2562 2559 2565 2568 1 2562 2559 -2565 2568 2 2559 2565 2571 2574 3 2544 2535 2529 2547 18 2541 2535 2529 2547 18 2538 2535 2529 2547 18 2535 2529 2547 2550 18 2535 2529 2547 2553 18 2535 2529 2547 2556 18 2532 2529 2535 2538 14 2532 2529 2535 2541 14 2532 2529 2535 2544 14 2532 2529 2547 2550 14 2532 2529 2547 2553 14 2532 2529 2547 2556 14 2526 2520 2514 2559 13 2526 2520 2529 2532 14 2526 2520 2529 2535 18 2526 2520 2529 2547 18 2523 2520 2514 2559 13 2523 2520 2529 2532 14 2523 2520 2529 2535 18 2523 2520 2529 2547 18 2520 2529 2535 2538 18 2520 2529 2535 2541 18 2520 2529 2535 2544 18 2520 2529 2547 2550 18 2520 2529 2547 2553 18 2520 2529 2547 2556 18 2517 2514 2520 2523 13 2517 2514 2520 2526 13 2517 2514 2520 2529 13 2517 2514 2559 2562 4 2517 2514 -2559 2562 3 2517 2514 -2559 2562 17 2517 2514 2559 2565 3 2514 2520 2529 2532 18 2514 2559 2565 2568 2 2511 2508 2514 2517 3 2511 2508 2514 2520 3 2511 2508 2514 2559 3 2508 2514 2520 2523 13 2508 2514 2520 2526 13 2634 2631 2637 2640 1 2634 2631 -2637 2640 2 2631 2637 2643 2646 3 2619 2616 2622 2625 69 2619 2616 2622 2628 69 2613 2610 2616 2619 69 2613 2610 2616 2622 69 2610 2616 2622 2625 69 2607 2604 2601 2628 69 2607 2604 2610 2613 69 2607 2604 2610 2616 69 2604 2610 2616 2619 69 2601 2604 2610 2613 69 2601 2628 2622 2625 71 2598 2595 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2760 2757 2751 2805 13 2760 2757 2766 2769 14 2760 2757 2766 2772 14 2760 2757 2766 2775 18 2757 2766 2775 2778 18 2757 2766 2775 2781 18 2754 2751 2757 2760 13 2754 2751 2757 2763 13 2754 2751 2757 2766 13 2754 2751 2805 2808 4 2754 2751 -2805 2808 3 2754 2751 -2805 2808 17 2754 2751 2805 2811 3 2751 2757 2766 2769 18 2751 2757 2766 2772 18 2751 2805 2811 2814 2 2748 2745 2751 2754 3 2748 2745 2751 2757 3 2748 2745 2751 2805 3 2745 2751 2757 2760 13 2745 2751 2757 2763 13 2850 2847 2853 2856 1 2850 2847 -2853 2856 2 2847 2853 2859 2862 3 2835 2832 2838 2841 1 2835 2832 -2838 2841 2 2835 2832 2838 2844 1 2835 2832 -2838 2844 2 2829 2823 2817 2847 13 2829 2823 2832 2835 7 2829 2823 -2832 2835 3 2829 2823 -2832 2835 8 2829 2823 2832 2838 3 2826 2823 2817 2847 13 2826 2823 2832 2835 7 2826 2823 -2832 2835 3 2826 2823 -2832 2835 8 2826 2823 2832 2838 3 2823 2832 2838 2841 2 2823 2832 2838 2844 2 2820 2817 2823 2826 13 2820 2817 2823 2829 13 2820 2817 2823 2832 13 2820 2817 2847 2850 4 2820 2817 -2847 2850 3 2820 2817 -2847 2850 17 2820 2817 2847 2853 3 2817 2847 2853 2856 2 2814 2811 2817 2820 3 2814 2811 2817 2823 3 2814 2811 2817 2847 3 2811 2817 2823 2826 13 2811 2817 2823 2829 13 2916 2913 2919 2922 1 2916 2913 -2919 2922 2 2913 2919 2925 2928 3 2898 2892 2901 2904 13 2898 2892 2901 2907 13 2898 2892 2901 2910 13 2895 2892 2901 2904 13 2895 2892 2901 2907 13 2895 2892 2901 2910 13 2889 2883 2892 2895 13 2889 2883 2892 2898 13 2889 2883 2892 2901 13 2886 2883 2892 2895 13 2886 2883 2892 2898 13 2886 2883 2892 2901 13 2883 2892 2901 2904 13 2883 2892 2901 2907 13 2883 2892 2901 2910 13 2880 2874 2883 2886 14 2880 2874 2883 2889 14 2880 2874 2883 2892 18 2877 2874 2883 2886 14 2877 2874 2883 2889 14 2877 2874 2883 2892 18 2874 2883 2892 2895 13 2874 2883 2892 2898 13 2871 2865 2859 2913 13 2871 2865 2874 2877 14 2871 2865 2874 2880 14 2871 2865 2874 2883 18 2868 2865 2859 2913 13 2868 2865 2874 2877 14 2868 2865 2874 2880 14 2868 2865 2874 2883 18 2865 2874 2883 2886 18 2865 2874 2883 2889 18 2862 2859 2865 2868 13 2862 2859 2865 2871 13 2862 2859 2865 2874 13 2862 2859 2913 2916 4 2862 2859 -2913 2916 3 2862 2859 -2913 2916 17 2862 2859 2913 2919 3 2859 2865 2874 2877 18 2859 2865 2874 2880 18 2859 2913 2919 2922 2 2856 2853 2859 2862 3 2856 2853 2859 2865 3 2856 2853 2859 2913 3 2853 2859 2865 2868 13 2853 2859 2865 2871 13 2964 2961 2967 2970 1 2964 2961 -2967 2970 2 2961 2967 2979 2982 3 2946 2937 2931 2949 18 2943 2937 2931 2949 18 2940 2937 2931 2949 18 2937 2931 2949 2952 18 2937 2931 2949 2955 18 2937 2931 2949 2958 18 2934 2931 2925 2961 13 2934 2931 2937 2940 14 2934 2931 2937 2943 14 2934 2931 2937 2946 14 2934 2931 2949 2952 14 2934 2931 2949 2955 14 2934 2931 2949 2958 14 2928 2925 2931 2934 13 2928 2925 2931 2937 13 2928 2925 2931 2949 13 2928 2925 2961 2964 4 2928 2925 -2961 2964 3 2928 2925 -2961 2964 17 2928 2925 2961 2967 3 2925 2931 2937 2940 18 2925 2931 2937 2943 18 2925 2931 2937 2946 18 2925 2931 2949 2952 18 2925 2931 2949 2955 18 2925 2931 2949 2958 18 2925 2961 2967 2970 2 2922 2919 2925 2928 3 2922 2919 2925 2931 3 2922 2919 2925 2961 3 2919 2925 2931 2934 13 3000 2997 2994 3582 109 3000 2997 3588 3585 110 3000 2997 3588 3591 110 2997 3588 3591 3594 3 2997 3588 3591 3597 3 2991 2985 2994 2997 5 2991 2985 2994 3582 5 2988 2985 2994 2997 5 2988 2985 2994 3582 5 2985 2994 2997 3000 109 2982 2979 2973 3003 3 2982 2979 2985 2988 113 2982 2979 2985 2991 113 2982 2979 2985 2994 13 2979 2973 3003 3006 2 2976 2973 2979 2982 115 2976 2973 -2979 2982 116 2976 2973 3003 3006 1 2976 2973 -3003 3006 2 2973 2979 2985 2988 13 2973 2979 2985 2991 13 2973 3003 3009 3012 3 2970 2967 2979 2973 3 2970 2967 2979 2982 3 2970 2967 2979 2985 3 2967 2979 2985 2988 13 2967 2979 2985 2991 13 3072 3069 3075 3078 1 3072 3069 -3075 3078 2 3069 3075 3081 3084 3 3057 3051 3048 3060 89 3057 3051 -3048 3060 6 3054 3051 3048 3060 89 3054 3051 -3048 3060 6 3051 3048 3060 3063 89 3051 3048 -3060 3063 6 3051 3048 3060 3066 89 3051 3048 -3060 3066 6 3045 3042 3048 3051 89 3045 3042 -3048 3051 6 3045 3042 3048 3060 89 3045 3042 -3048 3060 6 3042 3048 3051 3054 89 3042 3048 -3051 3054 6 3042 3048 3051 3057 89 3042 3048 -3051 3057 6 3042 3048 3060 3063 89 3042 3048 -3060 3063 6 3042 3048 3060 3066 89 3042 3048 -3060 3066 6 3039 3033 3042 3045 5 3039 3033 3042 3048 5 3036 3033 3042 3045 5 3036 3033 3042 3048 5 3030 3024 3033 3036 13 3030 3024 3033 3039 13 3030 3024 3033 3042 13 3027 3024 3033 3036 13 3027 3024 3033 3039 13 3027 3024 3033 3042 13 3024 3033 3042 3045 5 3021 3015 3009 3069 13 3021 3015 3024 3027 14 3021 3015 3024 3030 14 3021 3015 3024 3033 18 3018 3015 3009 3069 13 3018 3015 3024 3027 14 3018 3015 3024 3030 14 3018 3015 3024 3033 18 3015 3024 3033 3036 13 3015 3024 3033 3039 13 3012 3009 3015 3018 13 3012 3009 3015 3021 13 3012 3009 3015 3024 13 3012 3009 3069 3072 4 3012 3009 -3069 3072 3 3012 3009 -3069 3072 17 3012 3009 3069 3075 3 3009 3015 3024 3027 18 3009 3015 3024 3030 18 3009 3069 3075 3078 2 3006 3003 3009 3012 3 3006 3003 3009 3015 3 3006 3003 3009 3069 3 3003 3009 3015 3018 13 3003 3009 3015 3021 13 3129 3126 3132 3135 1 3129 3126 -3132 3135 2 3126 3132 3138 3141 3 3111 3102 3096 3114 18 3108 3102 3096 3114 18 3105 3102 3096 3114 18 3102 3096 3114 3117 18 3102 3096 3114 3120 18 3102 3096 3114 3123 18 3099 3096 3102 3105 14 3099 3096 3102 3108 14 3099 3096 3102 3111 14 3099 3096 3114 3117 14 3099 3096 3114 3120 14 3099 3096 3114 3123 14 3093 3087 3081 3126 13 3093 3087 3096 3099 14 3093 3087 3096 3102 18 3093 3087 3096 3114 18 3090 3087 3081 3126 13 3090 3087 3096 3099 14 3090 3087 3096 3102 18 3090 3087 3096 3114 18 3087 3096 3102 3105 18 3087 3096 3102 3108 18 3087 3096 3102 3111 18 3087 3096 3114 3117 18 3087 3096 3114 3120 18 3087 3096 3114 3123 18 3084 3081 3087 3090 13 3084 3081 3087 3093 13 3084 3081 3087 3096 13 3084 3081 3126 3129 4 3084 3081 -3126 3129 3 3084 3081 -3126 3129 17 3084 3081 3126 3132 3 3081 3087 3096 3099 18 3081 3126 3132 3135 2 3078 3075 3081 3084 3 3078 3075 3081 3087 3 3078 3075 3081 3126 3 3075 3081 3087 3090 13 3075 3081 3087 3093 13 3195 3192 3198 3201 1 3195 3192 -3198 3201 2 3192 3198 3204 3207 3 3177 3171 3180 3183 13 3177 3171 3180 3186 13 3177 3171 3180 3189 13 3174 3171 3180 3183 13 3174 3171 3180 3186 13 3174 3171 3180 3189 13 3168 3162 3171 3174 13 3168 3162 3171 3177 13 3168 3162 3171 3180 13 3165 3162 3171 3174 13 3165 3162 3171 3177 13 3165 3162 3171 3180 13 3162 3171 3180 3183 13 3162 3171 3180 3186 13 3162 3171 3180 3189 13 3159 3153 3162 3165 14 3159 3153 3162 3168 14 3159 3153 3162 3171 18 3156 3153 3162 3165 14 3156 3153 3162 3168 14 3156 3153 3162 3171 18 3153 3162 3171 3174 13 3153 3162 3171 3177 13 3150 3144 3138 3192 13 3150 3144 3153 3156 14 3150 3144 3153 3159 14 3150 3144 3153 3162 18 3147 3144 3138 3192 13 3147 3144 3153 3156 14 3147 3144 3153 3159 14 3147 3144 3153 3162 18 3144 3153 3162 3165 18 3144 3153 3162 3168 18 3141 3138 3144 3147 13 3141 3138 3144 3150 13 3141 3138 3144 3153 13 3141 3138 3192 3195 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776 777 778 779 778 779 779 0 781 782 783 784 785 786 802 782 783 784 783 784 785 786 787 788 789 802 803 804 784 785 786 802 785 786 787 788 789 790 791 792 802 803 804 805 806 786 787 788 789 802 803 804 787 788 789 790 791 792 793 794 795 802 803 804 788 789 790 791 792 802 789 790 791 792 802 790 791 792 793 794 795 796 797 798 802 791 792 793 794 795 792 793 794 795 793 794 795 796 797 798 799 800 801 794 795 796 797 798 795 796 797 798 796 797 798 799 800 801 797 798 799 800 801 798 799 800 801 799 800 801 800 801 801 0 803 804 805 806 807 808 813 804 805 806 805 806 807 808 809 810 811 813 814 815 806 807 808 813 807 808 809 810 811 812 813 814 815 816 817 808 809 810 811 813 814 815 809 810 811 812 813 814 815 810 811 812 813 811 812 813 812 813 0 814 815 816 817 818 819 835 815 816 817 816 817 818 819 820 821 822 835 836 837 817 818 819 835 818 819 820 821 822 823 824 825 835 836 837 838 839 819 820 821 822 835 836 837 820 821 822 823 824 825 826 827 828 835 836 837 821 822 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999 1000 1195 1000 1001 1195 1196 1197 1198 1001 1195 1196 1197 1198 1199 1200 1201 1195 1196 1197 1198 1003 1004 1005 1006 1007 1008 1009 1024 1025 1026 1004 1005 1006 1024 1005 1006 1007 1008 1009 1010 1011 1012 1024 1025 1026 1027 1028 1006 1007 1008 1009 1024 1025 1026 1007 1008 1009 1010 1011 1012 1013 1014 1015 1024 1025 1026 1008 1009 1010 1011 1012 1024 1009 1010 1011 1012 1024 1010 1011 1012 1013 1014 1015 1016 1017 1024 1011 1012 1013 1014 1015 1012 1013 1014 1015 1013 1014 1015 1016 1017 1018 1021 1014 1015 1016 1017 1015 1016 1017 1016 1017 1018 1019 1020 1021 1022 1023 1017 1018 1021 1018 1019 1020 1021 1022 1023 1019 1020 1021 1022 1023 1020 1021 1021 1022 1023 1023 0 1025 1026 1027 1028 1029 1030 1043 1026 1027 1028 1027 1028 1029 1030 1031 1032 1033 1043 1044 1045 1028 1029 1030 1043 1029 1030 1031 1032 1033 1034 1035 1039 1043 1044 1045 1046 1047 1030 1031 1032 1033 1043 1044 1045 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1032 1033 1034 1035 1039 1043 1033 1034 1035 1039 1043 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1035 1036 1037 1038 1039 1040 1041 1042 1036 1037 1038 1039 1040 1041 1042 1037 1038 1039 1038 1039 1039 1040 1041 1042 1041 1042 1042 0 1044 1045 1046 1047 1048 1049 1065 1045 1046 1047 1046 1047 1048 1049 1050 1051 1052 1065 1066 1067 1047 1048 1049 1065 1048 1049 1050 1051 1052 1053 1054 1055 1065 1066 1067 1068 1069 1049 1050 1051 1052 1065 1066 1067 1050 1051 1052 1053 1054 1055 1056 1057 1058 1065 1066 1067 1051 1052 1053 1054 1055 1065 1052 1053 1054 1055 1065 1053 1054 1055 1056 1057 1058 1059 1060 1061 1065 1054 1055 1056 1057 1058 1055 1056 1057 1058 1056 1057 1058 1059 1060 1061 1062 1063 1064 1057 1058 1059 1060 1061 1058 1059 1060 1061 1059 1060 1061 1062 1063 1064 1060 1061 1062 1063 1064 1061 1062 1063 1064 1062 1063 1064 1063 1064 1064 0 1066 1067 1068 1069 1070 1071 1087 1067 1068 1069 1068 1069 1070 1071 1072 1073 1074 1087 1088 1089 1069 1070 1071 1087 1070 1071 1072 1073 1074 1075 1076 1077 1087 1088 1089 1090 1091 1071 1072 1073 1074 1087 1088 1089 1072 1073 1074 1075 1076 1077 1078 1079 1080 1087 1088 1089 1073 1074 1075 1076 1077 1087 1074 1075 1076 1077 1087 1075 1076 1077 1078 1079 1080 1081 1082 1083 1087 1076 1077 1078 1079 1080 1077 1078 1079 1080 1078 1079 1080 1081 1082 1083 1084 1085 1086 1079 1080 1081 1082 1083 1080 1081 1082 1083 1081 1082 1083 1084 1085 1086 1082 1083 1084 1085 1086 1083 1084 1085 1086 1084 1085 1086 1085 1086 1086 0 1088 1089 1090 1091 1092 1093 1109 1089 1090 1091 1090 1091 1092 1093 1094 1095 1096 1109 1110 1111 1091 1092 1093 1109 1092 1093 1094 1095 1096 1097 1098 1099 1109 1110 1111 1112 1113 1093 1094 1095 1096 1109 1110 1111 1094 1095 1096 1097 1098 1099 1100 1101 1102 1109 1110 1111 1095 1096 1097 1098 1099 1109 1096 1097 1098 1099 1109 1097 1098 1099 1100 1101 1102 1103 1104 1105 1109 1098 1099 1100 1101 1102 1099 1100 1101 1102 1100 1101 1102 1103 1104 1105 1106 1107 1108 1101 1102 1103 1104 1105 1102 1103 1104 1105 1103 1104 1105 1106 1107 1108 1104 1105 1106 1107 1108 1105 1106 1107 1108 1106 1107 1108 1107 1108 1108 0 1110 1111 1112 1113 1114 1115 1123 1111 1112 1113 1112 1113 1114 1115 1116 1117 1118 1123 1124 1125 1113 1114 1115 1123 1114 1115 1116 1117 1118 1119 1120 1123 1124 1125 1126 1127 1115 1116 1117 1118 1123 1124 1125 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1117 1118 1119 1120 1123 1118 1119 1120 1123 1119 1120 1121 1122 1123 1120 1121 1122 1121 1122 1122 0 1124 1125 1126 1127 1128 1129 1133 1125 1126 1127 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1127 1128 1129 1133 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1129 1130 1131 1132 1133 1134 1135 1130 1131 1132 1133 1134 1135 1131 1132 1133 1132 1133 1133 1134 1135 1136 1137 1138 1139 1148 1135 1136 1137 1136 1137 1138 1139 1140 1141 1142 1148 1149 1150 1137 1138 1139 1148 1138 1139 1140 1141 1142 1143 1144 1145 1148 1149 1150 1151 1152 1139 1140 1141 1142 1148 1149 1150 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1141 1142 1143 1144 1145 1148 1142 1143 1144 1145 1148 1143 1144 1145 1146 1147 1148 1144 1145 1146 1147 1145 1146 1147 1146 1147 1147 0 1149 1150 1151 1152 1153 1154 1158 1150 1151 1152 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1152 1153 1154 1158 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1154 1155 1156 1157 1158 1159 1160 1155 1156 1157 1158 1159 1160 1156 1157 1158 1157 1158 1158 1159 1160 1161 1162 1163 1164 1180 1160 1161 1162 1161 1162 1163 1164 1165 1166 1167 1180 1181 1182 1162 1163 1164 1180 1163 1164 1165 1166 1167 1168 1169 1170 1180 1181 1182 1183 1184 1164 1165 1166 1167 1180 1181 1182 1165 1166 1167 1168 1169 1170 1171 1172 1173 1180 1181 1182 1166 1167 1168 1169 1170 1180 1167 1168 1169 1170 1180 1168 1169 1170 1171 1172 1173 1174 1175 1176 1180 1169 1170 1171 1172 1173 1170 1171 1172 1173 1171 1172 1173 1174 1175 1176 1177 1178 1179 1172 1173 1174 1175 1176 1173 1174 1175 1176 1174 1175 1176 1177 1178 1179 1175 1176 1177 1178 1179 1176 1177 1178 1179 1177 1178 1179 1178 1179 1179 0 1181 1182 1183 1184 1185 1186 1190 1182 1183 1184 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1184 1185 1186 1190 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1186 1187 1188 1189 1190 1191 1192 1187 1188 1189 1190 1191 1192 1188 1189 1190 1189 1190 1190 1191 1192 1193 1194 1192 1193 1194 1193 1194 1194 0 1196 1197 1198 1197 1198 1199 1200 1201 1198 1199 1200 1201 1202 1203 1204 1199 1200 1201 1202 1203 1204 1205 1200 1201 1202 1203 1204 1201 1202 1203 1204 1202 1203 1204 1205 1206 1207 1208 1203 1204 1205 1204 1205 1205 1206 1207 1208 1209 1210 1211 1206 1207 1208 1209 1210 1211 1212 1207 1208 1209 1210 1211 1208 1209 1210 1211 1209 1210 1211 1212 1213 1214 1215 1210 1211 1212 1211 1212 1212 1213 1214 1215 1216 1217 1218 1213 1214 1215 1216 1217 1218 1219 1214 1215 1216 1217 1218 1215 1216 1217 1218 1216 1217 1218 1219 1220 1221 1222 1217 1218 1219 1218 1219 1219 1220 1221 1222 1223 1224 1225 1220 1221 1222 1223 1224 1225 1226 1221 1222 1223 1224 1225 1222 1223 1224 1225 1223 1224 1225 1226 1227 1224 1225 1226 1225 1226 1226 1227 1227 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HC CT HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 2C HC HC C O N H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C H1 H1 OH HO C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H XC H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H C O CX HC c3 hc hc cc cd h4 N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC C O N H H C O N H XC H1 CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C H1 H1 S C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 CT HC HC HC C O N H H HC CT HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 2C HC HC C O N H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C H1 H1 OH HO C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H XC H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC C O N H H C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H C O CX HC c3 hc hc cc cd h4 N H XC H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC C O N H H C O N H XC H1 CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C H1 H1 S C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 CT HC HC HC C O N H H nc nd na c3 h1 h1 c3 h1 h1 os c3 h1 h1 c3 h1 h1 os c3 h1 h1 c3 h1 h1 os c3 h1 h1 c3 h1 h1 na nc nd %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E M E 3 E E S S E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E E M M E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E M E 3 E E S S E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E E BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.50000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.50000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.50000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 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1133 1135 1137 1148 1150 5 1148 1150 1152 1158 1160 8 1158 1160 1162 1180 1182 7 1180 1182 1184 1190 1192 1