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1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 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 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 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 1.20100000E+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 1.20100000E+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 1.20100000E+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 1.20100000E+01 1.60000000E+01 1.40100000E+01 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 1.20100000E+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 1.60000000E+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 %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 2 7 2 1 1 3 4 5 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 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 3 4 17 1 17 1 1 3 4 18 6 17 19 19 17 19 19 20 17 19 19 17 19 19 20 17 19 19 17 19 19 20 17 19 19 17 19 19 21 22 22 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 23 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 3 4 17 1 17 1 1 24 24 25 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 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 23 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 %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 12 7 10 5 4 5 3 2 1 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 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 6 10 5 8 4 3 7 3 8 4 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 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 6 9 5 6 3 2 2 1 1 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 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 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 137 154 172 191 211 232 254 277 301 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 155 173 192 212 233 255 278 302 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 156 174 193 213 234 256 279 303 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 157 175 194 214 235 257 280 304 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 158 176 195 215 236 258 281 305 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 159 177 196 216 237 259 282 306 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 160 178 197 217 238 260 283 307 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 161 179 198 218 239 261 284 308 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 162 180 199 219 240 262 285 309 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 163 181 200 220 241 263 286 310 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 164 182 201 221 242 264 287 311 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 165 183 202 222 243 265 288 312 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 166 184 203 223 244 266 289 313 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 167 185 204 224 245 267 290 314 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 168 186 205 225 246 268 291 315 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 169 187 206 226 247 269 292 316 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 170 188 207 227 248 270 293 317 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 189 208 228 249 271 294 318 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 209 229 250 272 295 319 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 230 251 273 296 320 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 252 274 297 321 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 275 298 322 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 299 323 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 324 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 %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 ASN GLU VAL ALA ARG LEU AZ4 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 PRG VAL ALA ARG LEU LYS LYS LYS ASN ALA GLU CYX LYS ALA NHE %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 22 38 60 77 96 111 121 136 152 167 182 201 216 227 242 261 285 302 321 336 350 365 381 391 415 434 477 499 514 528 538 553 563 578 588 591 597 619 635 657 674 693 715 725 747 763 778 793 812 834 845 867 886 910 927 946 968 982 994 1010 1020 1044 1063 1085 1107 1129 1143 1153 1168 1178 1200 1210 %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 4.34000000E+02 4.81000000E+02 3.40000000E+02 3.37000000E+02 7.51000000E+02 4.94900000E+02 3.75900000E+02 2.59900000E+02 2.32500000E+02 2.84800000E+02 5.27300000E+02 2.63800000E+02 6.52600000E+02 3.56200000E+02 3.75900000E+02 2.43200000E+02 3.75900000E+02 2.32500000E+02 2.43200000E+02 2.63800000E+02 1.66000000E+02 2.27000000E+02 4.33700000E+02 8.37300000E+02 2.95900000E+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 1.01000000E+00 1.34000000E+00 1.09000000E+00 1.46300000E+00 1.13500000E+00 1.23000000E+00 1.09700000E+00 1.46600000E+00 1.53800000E+00 1.43200000E+00 1.01300000E+00 1.46200000E+00 1.21800000E+00 1.37900000E+00 1.09700000E+00 1.52400000E+00 1.09700000E+00 1.53800000E+00 1.52400000E+00 1.46200000E+00 2.03800000E+00 1.81000000E+00 1.06700000E+00 1.19800000E+00 1.46700000E+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 6.30000000E+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 5.00000000E+01 1.02500000E+02 6.11000000E+01 3.88000000E+01 8.66000000E+01 4.69000000E+01 8.41000000E+01 6.24000000E+01 8.53000000E+01 6.63000000E+01 4.61000000E+01 6.15000000E+01 8.32000000E+01 1.13800000E+02 4.87000000E+01 6.53000000E+01 4.74000000E+01 3.90000000E+01 8.46000000E+01 8.43000000E+01 4.68000000E+01 7.00000000E+01 4.68000000E+01 6.53000000E+01 8.46000000E+01 4.74000000E+01 6.53000000E+01 4.61000000E+01 8.45000000E+01 6.14000000E+01 8.32000000E+01 6.80000000E+01 5.00000000E+01 5.00000000E+01 4.48000000E+01 4.89000000E+01 5.80000000E+01 6.63000000E+01 %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 1.93906163E+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 2.12755727E+00 3.01680291E+00 1.91654687E+00 1.89298492E+00 2.02632813E+00 1.91218355E+00 1.89891904E+00 1.91602327E+00 1.88443280E+00 1.96314718E+00 2.05390434E+00 1.90031530E+00 1.94796281E+00 2.14762857E+00 2.05163542E+00 2.10643878E+00 1.89839544E+00 1.87762601E+00 2.15024656E+00 2.01027109E+00 1.91637234E+00 2.03505478E+00 1.91637234E+00 1.93801443E+00 2.15024656E+00 1.89839544E+00 1.93801443E+00 2.05390434E+00 1.90345690E+00 1.91113635E+00 1.94796281E+00 1.80990721E+00 1.91113635E+00 2.00189351E+00 3.12606056E+00 1.90956555E+00 3.11558858E+00 1.94970814E+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 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 2.70000000E-01 4.20000000E-01 3.37000000E-01 1.60000000E-01 2.40000000E-01 1.70000000E-01 1.02000000E+00 1.70000000E-01 1.00000000E-01 8.30000000E-01 4.00000000E-02 5.00000000E-01 2.60000000E-01 1.20000000E-01 2.70000000E-01 7.10000000E-01 0.00000000E+00 4.50000000E-01 1.58000000E+00 5.50000000E-01 2.10000000E-01 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 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 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 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+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 2.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+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 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 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 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 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 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 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 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 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 9.14863930E+05 6.40712560E+05 2.24743442E+04 9.84684600E+05 7.82881336E+05 0.00000000E+00 7.10513128E+04 8.50294791E+04 5.92092559E+04 1.02073671E+06 8.07866982E+04 8.57549298E+05 6.99381362E+05 5.17814271E+05 7.02755693E+05 1.65195713E+03 5.37791327E+04 7.60325682E+05 5.24079334E+05 1.75564320E+04 8.14127222E+05 6.42970500E+05 0.00000000E+00 5.70388968E+04 6.85297634E+04 4.73396390E+04 8.48258258E+05 7.01825028E+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 5.58085097E+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 4.47026838E+05 3.44374471E+04 2.83662575E+05 9.11435380E+04 9.41257953E+05 7.69642101E+05 5.74782316E+05 7.76656876E+05 2.01475241E+03 6.09861363E+04 8.34543970E+05 5.83493927E+05 2.03696482E+04 8.97750460E+05 7.13267446E+05 0.00000000E+00 6.45801516E+04 7.73168790E+04 5.37939286E+04 9.31115275E+05 7.73425391E+05 6.34160397E+04 4.94433451E+05 8.49322032E+05 7.86991059E+04 8.34660781E+05 6.80770393E+05 5.04173226E+05 6.84147402E+05 1.61327254E+03 5.23979963E+04 7.40032124E+05 5.10322115E+05 1.71180082E+04 7.92514241E+05 6.26020135E+05 0.00000000E+00 5.55712391E+04 6.67589443E+04 4.61268891E+04 8.25619280E+05 6.83179716E+05 5.43787653E+04 4.35201112E+05 7.52793431E+05 6.65027384E+05 2.11783234E+05 2.11351845E+06 1.73376823E+06 1.30884564E+06 1.75889445E+06 5.15374979E+03 1.42615819E+05 1.87390085E+06 1.33368524E+06 4.90026081E+04 2.02752779E+06 1.62294350E+06 0.00000000E+00 1.50723105E+05 1.79659945E+05 1.26117560E+05 2.09089895E+06 1.74537186E+06 1.48672098E+05 1.12086734E+06 1.90820499E+06 1.69857439E+06 4.26366419E+06 1.43334551E+05 1.44793073E+06 1.18640578E+06 8.92208123E+05 1.20132739E+06 3.37137075E+03 9.63038486E+04 1.28377333E+06 9.07927644E+05 3.27592795E+04 1.38616450E+06 1.10662338E+06 0.00000000E+00 1.01849631E+05 1.21592442E+05 8.50862112E+04 1.43239677E+06 1.19359607E+06 1.00303788E+05 7.65280989E+05 1.30700124E+06 1.16165080E+06 2.92607619E+06 2.00671338E+06 7.41026906E+03 9.38067954E+04 7.52549148E+04 5.27277400E+04 7.35931098E+04 9.04434904E+01 4.77162373E+03 8.31715633E+04 5.23449021E+04 1.34169202E+03 8.64679274E+04 6.57310418E+04 0.00000000E+00 5.11317150E+03 6.28513799E+03 4.14474284E+03 9.27554496E+04 7.48403283E+04 4.88692384E+03 4.65732396E+04 8.43518904E+04 7.29041169E+04 1.95762765E+05 1.32549375E+05 6.90855956E+03 %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 1.26366740E+02 6.23492018E+02 5.48900066E+02 5.21008860E+02 6.24158704E+02 1.50468782E+01 9.61012043E+01 5.52804364E+02 5.73720490E+02 5.49085611E+01 6.78274341E+02 6.35775777E+02 0.00000000E+00 9.78487751E+01 1.07253000E+02 8.91419860E+01 6.17825399E+02 5.74088001E+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 1.05029928E+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 4.06301077E+02 7.31636661E+01 2.87011518E+02 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 5.70234696E+02 1.05935811E+02 4.04310927E+02 5.65406768E+02 1.22653886E+02 6.04908817E+02 5.32561965E+02 5.05570298E+02 6.05621447E+02 1.46229317E+01 9.32852186E+01 5.36328011E+02 5.56746633E+02 5.33190139E+01 6.58106755E+02 6.16930392E+02 0.00000000E+00 9.49791844E+01 1.04101773E+02 8.65327445E+01 5.99411656E+02 5.57012686E+02 1.01955600E+02 3.94239136E+02 5.53242961E+02 5.40444287E+02 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 1.12747567E+03 2.13489607E+02 8.01230425E+02 1.11546536E+03 1.09380282E+03 2.19459223E+03 1.81752124E+02 8.74815443E+02 7.71958727E+02 7.38469198E+02 8.81180204E+02 2.32108730E+01 1.38862491E+02 7.75634299E+02 8.15396158E+02 8.09897953E+01 9.55669738E+02 9.00636559E+02 0.00000000E+00 1.41185717E+02 1.54263906E+02 1.29044835E+02 8.66911122E+02 8.08414196E+02 1.52041700E+02 5.74027680E+02 8.00430491E+02 7.84289859E+02 1.57633023E+03 1.13185062E+03 2.32899892E+01 1.25489661E+02 1.09570372E+02 1.01173582E+02 1.22913863E+02 2.14252117E+00 1.74198525E+01 1.11262422E+02 1.10338858E+02 9.23714573E+00 1.34516705E+02 1.23703833E+02 0.00000000E+00 1.78280753E+01 1.97659043E+01 1.60512210E+01 1.24325688E+02 1.14083104E+02 1.89134207E+01 7.98066064E+01 1.14599119E+02 1.10729433E+02 2.29782888E+02 1.63939471E+02 2.10929191E+01 %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 1032 1035 12 1032 1038 12 1017 1020 6 1017 1023 6 1011 1014 9 1005 1008 12 1068 1071 6 1068 1074 6 1059 1062 6 1059 1065 6 1053 1056 9 1047 1050 12 1122 1125 3 1122 1128 3 1122 1131 3 1110 1113 3 1110 1116 3 1110 1119 3 1104 1107 14 1098 1101 9 1092 1095 12 1152 1155 3 1152 1158 3 1152 1161 3 1146 1149 9 1140 1143 12 1227 1230 49 1227 1233 49 1218 1221 49 1218 1224 49 1209 1212 49 1200 1203 51 1200 1206 51 1191 1194 20 1191 1197 20 1182 1185 20 1182 1188 20 1176 1179 9 1170 1173 12 1281 1284 3 1281 1287 3 1281 1290 3 1269 1272 3 1269 1275 3 1269 1278 3 1263 1266 14 1254 1257 6 1254 1260 6 1248 1251 9 1242 1245 12 1410 1413 55 1410 1416 55 1401 1404 55 1401 1407 55 1389 1392 55 1389 1395 55 1380 1383 55 1380 1386 55 1368 1371 55 1368 1374 55 1359 1362 55 1359 1365 55 1347 1350 55 1347 1353 55 1338 1341 55 1338 1344 55 1332 1335 59 1317 1320 63 1317 1323 63 1311 1314 65 1299 1302 12 1476 1479 17 1476 1482 17 1476 1485 17 1467 1470 18 1467 1473 18 1458 1461 20 1458 1464 20 1449 1452 20 1449 1455 20 1440 1443 20 1440 1446 20 1434 1437 9 1428 1431 12 1515 1518 6 1515 1521 6 1506 1509 6 1506 1512 6 1500 1503 9 1494 1497 12 1566 1569 12 1566 1572 12 1551 1554 6 1551 1557 6 1545 1548 9 1539 1542 12 1593 1596 3 1593 1599 3 1593 1602 3 1587 1590 9 1581 1584 12 1632 1635 6 1632 1638 6 1623 1626 6 1623 1629 6 1617 1620 9 1611 1614 12 1668 1671 27 1668 1674 27 1662 1665 9 1656 1659 12 1707 1710 6 1707 1713 6 1698 1701 6 1698 1704 6 1692 1695 9 1686 1689 12 1743 1746 3 1743 1749 3 1743 1752 3 1737 1740 9 1731 1734 12 1761 1764 12 1761 1767 12 1773 1776 3 1773 1779 3 1770 1773 3 1836 1839 17 1836 1842 17 1836 1845 17 1827 1830 18 1827 1833 18 1818 1821 20 1818 1824 20 1809 1812 20 1809 1815 20 1800 1803 20 1800 1806 20 1794 1797 9 1788 1791 12 1884 1887 3 1884 1890 3 1884 1893 3 1872 1875 3 1872 1878 3 1872 1881 3 1866 1869 14 1860 1863 9 1854 1857 12 1950 1953 17 1950 1956 17 1950 1959 17 1941 1944 18 1941 1947 18 1932 1935 20 1932 1938 20 1923 1926 20 1923 1929 20 1914 1917 20 1914 1920 20 1908 1911 9 1902 1905 12 2004 2007 12 2004 2010 12 1989 1992 6 1989 1995 6 1980 1983 6 1980 1986 6 1974 1977 9 1968 1971 12 2058 2061 3 2058 2064 3 2058 2067 3 2046 2049 3 2046 2052 3 2046 2055 3 2040 2043 14 2031 2034 6 2031 2037 6 2025 2028 9 2019 2022 12 2124 2127 17 2124 2130 17 2124 2133 17 2115 2118 18 2115 2121 18 2106 2109 20 2106 2112 20 2097 2100 20 2097 2103 20 2088 2091 20 2088 2094 20 2082 2085 9 2076 2079 12 2154 2157 3 2154 2160 3 2154 2163 3 2148 2151 9 2142 2145 12 2220 2223 17 2220 2226 17 2220 2229 17 2211 2214 18 2211 2217 18 2202 2205 20 2202 2208 20 2193 2196 20 2193 2199 20 2184 2187 20 2184 2190 20 2178 2181 9 2172 2175 12 2268 2271 3 2268 2274 3 2268 2277 3 2256 2259 3 2256 2262 3 2256 2265 3 2250 2253 14 2244 2247 9 2238 2241 12 2307 2310 6 2307 2313 6 2298 2301 6 2298 2304 6 2292 2295 9 2286 2289 12 2352 2355 6 2352 2358 6 2343 2346 6 2343 2349 6 2337 2340 9 2331 2334 12 2415 2418 3 2415 2421 3 2415 2424 3 2403 2406 3 2403 2409 3 2403 2412 3 2397 2400 14 2388 2391 6 2388 2394 6 2382 2385 9 2376 2379 12 2481 2484 17 2481 2487 17 2481 2490 17 2472 2475 18 2472 2478 18 2463 2466 20 2463 2469 20 2454 2457 20 2454 2460 20 2445 2448 20 2445 2451 20 2439 2442 9 2433 2436 12 2520 2523 26 2511 2514 27 2511 2517 27 2505 2508 9 2499 2502 12 2580 2583 17 2580 2586 17 2580 2589 17 2571 2574 18 2571 2577 18 2562 2565 20 2562 2568 20 2553 2556 20 2553 2559 20 2544 2547 20 2544 2550 20 2538 2541 9 2532 2535 12 2637 2640 3 2637 2643 3 2637 2646 3 2625 2628 3 2625 2631 3 2625 2634 3 2619 2622 14 2610 2613 6 2610 2616 6 2604 2607 9 2598 2601 12 2712 2715 29 2706 2709 29 2700 2703 29 2694 2697 29 2685 2688 34 2679 2682 36 2667 2670 3 2667 2673 3 2661 2664 9 2655 2658 12 2766 2769 41 2757 2760 43 2751 2754 34 2739 2742 3 2739 2745 3 2733 2736 9 2727 2730 12 2817 2820 3 2817 2823 3 2817 2826 3 2805 2808 3 2805 2811 3 2805 2814 3 2799 2802 14 2790 2793 6 2790 2796 6 2784 2787 9 2778 2781 12 2883 2886 17 2883 2889 17 2883 2892 17 2874 2877 18 2874 2880 18 2865 2868 20 2865 2871 20 2856 2859 20 2856 2862 20 2847 2850 20 2847 2853 20 2841 2844 9 2835 2838 12 2928 2931 12 2928 2934 12 2913 2916 6 2913 2919 6 2907 2910 9 2901 2904 12 2973 2976 71 2961 2964 63 2961 2967 63 2955 2958 65 2943 2946 12 3009 3012 3 3009 3015 3 3009 3018 3 2997 3000 3 2997 3003 3 2997 3006 3 2991 2994 14 2985 2988 9 2979 2982 12 3039 3042 3 3039 3045 3 3039 3048 3 3033 3036 9 3027 3030 12 3114 3117 49 3114 3120 49 3105 3108 49 3105 3111 49 3096 3099 49 3087 3090 51 3087 3093 51 3078 3081 20 3078 3084 20 3069 3072 20 3069 3075 20 3063 3066 9 3057 3060 12 3168 3171 3 3168 3174 3 3168 3177 3 3156 3159 3 3156 3162 3 3156 3165 3 3150 3153 14 3141 3144 6 3141 3147 6 3135 3138 9 3129 3132 12 3234 3237 17 3234 3240 17 3234 3243 17 3225 3228 18 3225 3231 18 3216 3219 20 3216 3222 20 3207 3210 20 3207 3213 20 3198 3201 20 3198 3204 20 3192 3195 9 3186 3189 12 3300 3303 17 3300 3306 17 3300 3309 17 3291 3294 18 3291 3297 18 3282 3285 20 3282 3288 20 3273 3276 20 3273 3279 20 3264 3267 20 3264 3270 20 3258 3261 9 3252 3255 12 3366 3369 17 3366 3372 17 3366 3375 17 3357 3360 18 3357 3363 18 3348 3351 20 3348 3354 20 3339 3342 20 3339 3345 20 3330 3333 20 3330 3336 20 3324 3327 9 3318 3321 12 3411 3414 12 3411 3417 12 3396 3399 6 3396 3402 6 3390 3393 9 3384 3387 12 3438 3441 3 3438 3444 3 3438 3447 3 3432 3435 9 3426 3429 12 3477 3480 6 3477 3483 6 3468 3471 6 3468 3474 6 3462 3465 9 3456 3459 12 3513 3516 27 3513 3519 27 3507 3510 9 3501 3504 12 3579 3582 17 3579 3585 17 3579 3588 17 3570 3573 18 3570 3576 18 3561 3564 20 3561 3567 20 3552 3555 20 3552 3558 20 3543 3546 20 3543 3549 20 3537 3540 9 3531 3534 12 3609 3612 3 3609 3615 3 3609 3618 3 3603 3606 9 3597 3600 12 3627 3630 12 3627 3633 12 %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 1041 1044 1 1041 1047 2 1026 1029 1 1026 1032 2 1017 1026 23 1011 1017 10 1011 1041 11 1005 1011 13 1086 1089 1 1086 1092 2 1077 1080 5 1077 1083 5 1068 1077 7 1059 1068 8 1053 1059 10 1053 1086 11 1047 1053 13 1134 1137 1 1134 1140 2 1104 1110 15 1104 1122 15 1098 1104 16 1098 1134 11 1092 1098 13 1164 1167 1 1164 1170 2 1146 1152 25 1146 1164 11 1140 1146 13 1236 1239 1 1236 1242 2 1215 1218 50 1215 1227 50 1209 1215 50 1200 1209 52 1191 1200 21 1182 1191 21 1176 1182 22 1176 1236 11 1170 1176 13 1293 1296 1 1293 1299 2 1263 1269 15 1263 1281 15 1254 1263 24 1248 1254 10 1248 1293 11 1242 1248 13 1422 1425 53 1419 1422 54 1410 1419 56 1401 1410 57 1398 1401 58 1389 1398 58 1380 1389 57 1377 1380 58 1368 1377 58 1359 1368 57 1356 1359 58 1347 1356 58 1338 1347 57 1332 1338 60 1326 1329 61 1326 1332 62 1317 1326 64 1311 1317 66 1305 1308 1 1305 1311 67 1305 1428 2 1299 1311 68 1488 1491 1 1488 1494 2 1467 1476 19 1458 1467 21 1449 1458 21 1440 1449 21 1434 1440 22 1434 1488 11 1428 1434 13 1533 1536 1 1533 1539 2 1524 1527 5 1524 1530 5 1515 1524 7 1506 1515 8 1500 1506 10 1500 1533 11 1494 1500 13 1575 1578 1 1575 1581 2 1560 1563 1 1560 1566 2 1551 1560 23 1545 1551 10 1545 1575 11 1539 1545 13 1605 1608 1 1605 1611 2 1587 1593 25 1587 1605 11 1581 1587 13 1650 1653 1 1650 1656 2 1641 1644 5 1641 1647 5 1632 1641 7 1623 1632 8 1617 1623 10 1617 1650 11 1611 1617 13 1680 1683 1 1680 1686 2 1677 3522 69 1668 1677 70 1662 1668 10 1662 1680 11 1656 1662 13 1725 1728 1 1725 1731 2 1716 1719 5 1716 1722 5 1707 1716 7 1698 1707 8 1692 1698 10 1692 1725 11 1686 1692 13 1755 1758 1 1755 1761 2 1737 1743 25 1737 1755 11 1731 1737 13 1782 1785 1 1782 1788 2 1773 1782 4 1848 1851 1 1848 1854 2 1827 1836 19 1818 1827 21 1809 1818 21 1800 1809 21 1794 1800 22 1794 1848 11 1788 1794 13 1896 1899 1 1896 1902 2 1866 1872 15 1866 1884 15 1860 1866 16 1860 1896 11 1854 1860 13 1962 1965 1 1962 1968 2 1941 1950 19 1932 1941 21 1923 1932 21 1914 1923 21 1908 1914 22 1908 1962 11 1902 1908 13 2013 2016 1 2013 2019 2 1998 2001 1 1998 2004 2 1989 1998 23 1980 1989 8 1974 1980 10 1974 2013 11 1968 1974 13 2070 2073 1 2070 2076 2 2040 2046 15 2040 2058 15 2031 2040 24 2025 2031 10 2025 2070 11 2019 2025 13 2136 2139 1 2136 2142 2 2115 2124 19 2106 2115 21 2097 2106 21 2088 2097 21 2082 2088 22 2082 2136 11 2076 2082 13 2166 2169 1 2166 2172 2 2148 2154 25 2148 2166 11 2142 2148 13 2232 2235 1 2232 2238 2 2211 2220 19 2202 2211 21 2193 2202 21 2184 2193 21 2178 2184 22 2178 2232 11 2172 2178 13 2280 2283 1 2280 2286 2 2250 2256 15 2250 2268 15 2244 2250 16 2244 2280 11 2238 2244 13 2325 2328 1 2325 2331 2 2316 2319 5 2316 2322 5 2307 2316 7 2298 2307 8 2292 2298 10 2292 2325 11 2286 2292 13 2370 2373 1 2370 2376 2 2361 2364 5 2361 2367 5 2352 2361 7 2343 2352 8 2337 2343 10 2337 2370 11 2331 2337 13 2427 2430 1 2427 2433 2 2397 2403 15 2397 2415 15 2388 2397 24 2382 2388 10 2382 2427 11 2376 2382 13 2493 2496 1 2493 2499 2 2472 2481 19 2463 2472 21 2454 2463 21 2445 2454 21 2439 2445 22 2439 2493 11 2433 2439 13 2526 2529 1 2526 2532 2 2511 2520 28 2505 2511 10 2505 2526 11 2499 2505 13 2592 2595 1 2592 2598 2 2571 2580 19 2562 2571 21 2553 2562 21 2544 2553 21 2538 2544 22 2538 2592 11 2532 2538 13 2649 2652 1 2649 2655 2 2619 2625 15 2619 2637 15 2610 2619 24 2604 2610 10 2604 2649 11 2598 2604 13 2721 2724 1 2721 2727 2 2712 2718 30 2706 2712 31 2700 2706 31 2694 2700 31 2691 2694 32 2691 2718 33 2685 2691 35 2679 2685 37 2676 2679 38 2676 2718 39 2667 2676 40 2661 2667 25 2661 2721 11 2655 2661 13 2772 2775 1 2772 2778 2 2763 2766 42 2757 2763 44 2751 2757 45 2748 2751 46 2748 2766 47 2739 2748 48 2733 2739 25 2733 2772 11 2727 2733 13 2829 2832 1 2829 2835 2 2799 2805 15 2799 2817 15 2790 2799 24 2784 2790 10 2784 2829 11 2778 2784 13 2895 2898 1 2895 2901 2 2874 2883 19 2865 2874 21 2856 2865 21 2847 2856 21 2841 2847 22 2841 2895 11 2835 2841 13 2937 2940 1 2937 2943 2 2922 2925 1 2922 2928 2 2913 2922 23 2907 2913 10 2907 2937 11 2901 2907 13 2970 2973 72 2961 2970 73 2955 2961 66 2949 2952 1 2949 2955 67 2949 2979 2 2943 2955 68 3021 3024 1 3021 3027 2 2991 2997 15 2991 3009 15 2985 2991 16 2985 3021 11 2979 2985 13 3051 3054 1 3051 3057 2 3033 3039 25 3033 3051 11 3027 3033 13 3123 3126 1 3123 3129 2 3102 3105 50 3102 3114 50 3096 3102 50 3087 3096 52 3078 3087 21 3069 3078 21 3063 3069 22 3063 3123 11 3057 3063 13 3180 3183 1 3180 3186 2 3150 3156 15 3150 3168 15 3141 3150 24 3135 3141 10 3135 3180 11 3129 3135 13 3246 3249 1 3246 3252 2 3225 3234 19 3216 3225 21 3207 3216 21 3198 3207 21 3192 3198 22 3192 3246 11 3186 3192 13 3312 3315 1 3312 3318 2 3291 3300 19 3282 3291 21 3273 3282 21 3264 3273 21 3258 3264 22 3258 3312 11 3252 3258 13 3378 3381 1 3378 3384 2 3357 3366 19 3348 3357 21 3339 3348 21 3330 3339 21 3324 3330 22 3324 3378 11 3318 3324 13 3420 3423 1 3420 3426 2 3405 3408 1 3405 3411 2 3396 3405 23 3390 3396 10 3390 3420 11 3384 3390 13 3450 3453 1 3450 3456 2 3432 3438 25 3432 3450 11 3426 3432 13 3495 3498 1 3495 3501 2 3486 3489 5 3486 3492 5 3477 3486 7 3468 3477 8 3462 3468 10 3462 3495 11 3456 3462 13 3525 3528 1 3525 3531 2 3513 3522 70 3507 3513 10 3507 3525 11 3501 3507 13 3591 3594 1 3591 3597 2 3570 3579 19 3561 3570 21 3552 3561 21 3543 3552 21 3537 3543 22 3537 3591 11 3531 3537 13 3621 3624 1 3621 3627 2 3603 3609 25 3603 3621 11 3597 3603 13 %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 1041 1047 1050 2 1035 1032 1038 47 1026 1032 1035 2 1026 1032 1038 2 1023 1017 1026 48 1020 1017 1023 10 1020 1017 1026 48 1014 1011 1017 15 1014 1011 1041 16 1011 1017 1020 17 1011 1017 1023 17 1008 1005 1011 21 1005 1011 1014 22 1086 1092 1095 2 1074 1068 1077 9 1071 1068 1074 10 1071 1068 1077 9 1065 1059 1068 12 1062 1059 1065 10 1062 1059 1068 12 1059 1068 1071 12 1059 1068 1074 12 1056 1053 1059 15 1056 1053 1086 16 1053 1059 1062 17 1053 1059 1065 17 1050 1047 1053 21 1047 1053 1056 22 1134 1140 1143 2 1128 1122 1131 5 1125 1122 1128 5 1125 1122 1131 5 1116 1110 1119 5 1113 1110 1116 5 1113 1110 1119 5 1107 1104 1110 26 1107 1104 1122 26 1104 1110 1113 28 1104 1110 1116 28 1104 1110 1119 28 1104 1122 1125 28 1104 1122 1128 28 1104 1122 1131 28 1101 1098 1104 29 1101 1098 1134 16 1098 1104 1107 30 1095 1092 1098 21 1092 1098 1101 22 1164 1170 1173 2 1158 1152 1161 5 1155 1152 1158 5 1155 1152 1161 5 1149 1146 1152 57 1149 1146 1164 16 1146 1152 1155 58 1146 1152 1158 58 1146 1152 1161 58 1143 1140 1146 21 1140 1146 1149 22 1236 1242 1245 2 1230 1227 1233 104 1221 1218 1224 104 1215 1218 1221 106 1215 1218 1224 106 1215 1227 1230 106 1215 1227 1233 106 1212 1209 1215 106 1206 1200 1209 107 1203 1200 1206 108 1203 1200 1209 107 1200 1209 1212 109 1197 1191 1200 37 1194 1191 1197 38 1194 1191 1200 37 1191 1200 1203 111 1191 1200 1206 111 1188 1182 1191 37 1185 1182 1188 38 1185 1182 1191 37 1182 1191 1194 37 1182 1191 1197 37 1179 1176 1182 43 1179 1176 1236 16 1176 1182 1185 44 1176 1182 1188 44 1173 1170 1176 21 1170 1176 1179 22 1293 1299 1302 2 1287 1281 1290 5 1284 1281 1287 5 1284 1281 1290 5 1275 1269 1278 5 1272 1269 1275 5 1272 1269 1278 5 1266 1263 1269 26 1266 1263 1281 26 1263 1269 1272 28 1263 1269 1275 28 1263 1269 1278 28 1263 1281 1284 28 1263 1281 1287 28 1263 1281 1290 28 1260 1254 1263 52 1257 1254 1260 10 1257 1254 1263 52 1254 1263 1266 53 1251 1248 1254 15 1251 1248 1293 16 1248 1254 1257 17 1248 1254 1260 17 1245 1242 1248 21 1242 1248 1251 22 1416 1410 1419 115 1413 1410 1416 116 1413 1410 1419 115 1407 1401 1410 118 1404 1401 1407 116 1404 1401 1410 118 1401 1410 1413 118 1401 1410 1416 118 1398 1401 1404 120 1398 1401 1407 120 1395 1389 1398 120 1392 1389 1395 116 1392 1389 1398 120 1386 1380 1389 118 1383 1380 1386 116 1383 1380 1389 118 1380 1389 1392 118 1380 1389 1395 118 1377 1380 1383 120 1377 1380 1386 120 1374 1368 1377 120 1371 1368 1374 116 1371 1368 1377 120 1365 1359 1368 118 1362 1359 1365 116 1362 1359 1368 118 1359 1368 1371 118 1359 1368 1374 118 1356 1359 1362 120 1356 1359 1365 120 1353 1347 1356 120 1350 1347 1353 116 1350 1347 1356 120 1344 1338 1347 118 1341 1338 1344 116 1341 1338 1347 118 1338 1347 1350 118 1338 1347 1353 118 1335 1332 1338 123 1332 1338 1341 124 1332 1338 1344 124 1326 1332 1335 127 1323 1317 1326 129 1320 1317 1323 130 1320 1317 1326 129 1314 1311 1317 133 1311 1317 1320 135 1311 1317 1323 135 1305 1311 1314 138 1305 1428 1431 2 1302 1299 1311 140 1299 1311 1314 142 1488 1494 1497 2 1482 1476 1485 33 1479 1476 1482 33 1479 1476 1485 33 1473 1467 1476 34 1470 1467 1473 35 1470 1467 1476 34 1467 1476 1479 36 1467 1476 1482 36 1467 1476 1485 36 1464 1458 1467 37 1461 1458 1464 38 1461 1458 1467 37 1458 1467 1470 39 1458 1467 1473 39 1455 1449 1458 37 1452 1449 1455 38 1452 1449 1458 37 1449 1458 1461 37 1449 1458 1464 37 1446 1440 1449 37 1443 1440 1446 38 1443 1440 1449 37 1440 1449 1452 37 1440 1449 1455 37 1437 1434 1440 43 1437 1434 1488 16 1434 1440 1443 44 1434 1440 1446 44 1431 1428 1434 21 1428 1434 1437 22 1533 1539 1542 2 1521 1515 1524 9 1518 1515 1521 10 1518 1515 1524 9 1512 1506 1515 12 1509 1506 1512 10 1509 1506 1515 12 1506 1515 1518 12 1506 1515 1521 12 1503 1500 1506 15 1503 1500 1533 16 1500 1506 1509 17 1500 1506 1512 17 1497 1494 1500 21 1494 1500 1503 22 1575 1581 1584 2 1569 1566 1572 47 1560 1566 1569 2 1560 1566 1572 2 1557 1551 1560 48 1554 1551 1557 10 1554 1551 1560 48 1548 1545 1551 15 1548 1545 1575 16 1545 1551 1554 17 1545 1551 1557 17 1542 1539 1545 21 1539 1545 1548 22 1605 1611 1614 2 1599 1593 1602 5 1596 1593 1599 5 1596 1593 1602 5 1590 1587 1593 57 1590 1587 1605 16 1587 1593 1596 58 1587 1593 1599 58 1587 1593 1602 58 1584 1581 1587 21 1581 1587 1590 22 1650 1656 1659 2 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3291 3300 3306 36 3291 3300 3309 36 3288 3282 3291 37 3285 3282 3288 38 3285 3282 3291 37 3282 3291 3294 39 3282 3291 3297 39 3279 3273 3282 37 3276 3273 3279 38 3276 3273 3282 37 3273 3282 3285 37 3273 3282 3288 37 3270 3264 3273 37 3267 3264 3270 38 3267 3264 3273 37 3264 3273 3276 37 3264 3273 3279 37 3261 3258 3264 43 3261 3258 3312 16 3258 3264 3267 44 3258 3264 3270 44 3255 3252 3258 21 3252 3258 3261 22 3378 3384 3387 2 3372 3366 3375 33 3369 3366 3372 33 3369 3366 3375 33 3363 3357 3366 34 3360 3357 3363 35 3360 3357 3366 34 3357 3366 3369 36 3357 3366 3372 36 3357 3366 3375 36 3354 3348 3357 37 3351 3348 3354 38 3351 3348 3357 37 3348 3357 3360 39 3348 3357 3363 39 3345 3339 3348 37 3342 3339 3345 38 3342 3339 3348 37 3339 3348 3351 37 3339 3348 3354 37 3336 3330 3339 37 3333 3330 3336 38 3333 3330 3339 37 3330 3339 3342 37 3330 3339 3345 37 3327 3324 3330 43 3327 3324 3378 16 3324 3330 3333 44 3324 3330 3336 44 3321 3318 3324 21 3318 3324 3327 22 3420 3426 3429 2 3414 3411 3417 47 3405 3411 3414 2 3405 3411 3417 2 3402 3396 3405 48 3399 3396 3402 10 3399 3396 3405 48 3393 3390 3396 15 3393 3390 3420 16 3390 3396 3399 17 3390 3396 3402 17 3387 3384 3390 21 3384 3390 3393 22 3450 3456 3459 2 3444 3438 3447 5 3441 3438 3444 5 3441 3438 3447 5 3435 3432 3438 57 3435 3432 3450 16 3432 3438 3441 58 3432 3438 3444 58 3432 3438 3447 58 3429 3426 3432 21 3426 3432 3435 22 3495 3501 3504 2 3483 3477 3486 9 3480 3477 3483 10 3480 3477 3486 9 3474 3468 3477 12 3471 3468 3474 10 3471 3468 3477 12 3468 3477 3480 12 3468 3477 3483 12 3465 3462 3468 15 3465 3462 3495 16 3462 3468 3471 17 3462 3468 3474 17 3459 3456 3462 21 3456 3462 3465 22 3525 3531 3534 2 3519 3513 3522 145 3516 3513 3519 61 3516 3513 3522 145 3510 3507 3513 15 3510 3507 3525 16 3507 3513 3516 63 3507 3513 3519 63 3504 3501 3507 21 3501 3507 3510 22 3591 3597 3600 2 3585 3579 3588 33 3582 3579 3585 33 3582 3579 3588 33 3576 3570 3579 34 3573 3570 3576 35 3573 3570 3579 34 3570 3579 3582 36 3570 3579 3585 36 3570 3579 3588 36 3567 3561 3570 37 3564 3561 3567 38 3564 3561 3570 37 3561 3570 3573 39 3561 3570 3576 39 3558 3552 3561 37 3555 3552 3558 38 3555 3552 3561 37 3552 3561 3564 37 3552 3561 3567 37 3549 3543 3552 37 3546 3543 3549 38 3546 3543 3552 37 3543 3552 3555 37 3543 3552 3558 37 3540 3537 3543 43 3540 3537 3591 16 3537 3543 3546 44 3537 3543 3549 44 3534 3531 3537 21 3531 3537 3540 22 3621 3627 3630 2 3621 3627 3633 2 3615 3609 3618 5 3612 3609 3615 5 3612 3609 3618 5 3606 3603 3609 57 3606 3603 3621 16 3603 3609 3612 58 3603 3609 3615 58 3603 3609 3618 58 3600 3597 3603 21 3597 3603 3606 22 3630 3627 3633 47 %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 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3330 3324 3378 42 3330 3339 3348 41 3324 3330 3339 45 3324 3378 3381 19 3324 3378 3384 20 3318 3324 3330 46 3318 3324 3378 24 3423 3420 3426 1 3420 3426 3432 3 3408 3405 3411 1 3396 3390 3420 13 3396 3405 3408 49 3396 3405 3411 50 3390 3396 3405 103 3390 3420 3423 19 3390 3420 3426 20 3384 3390 3396 23 3384 3390 3420 24 3453 3450 3456 1 3450 3456 3462 3 3438 3432 3450 56 3432 3450 3453 19 3432 3450 3456 20 3426 3432 3438 59 3426 3432 3450 24 3498 3495 3501 1 3495 3501 3507 3 3489 3486 3492 8 3477 3486 3489 11 3477 3486 3492 11 3468 3462 3495 13 3468 3477 3486 14 3462 3468 3477 18 3462 3495 3498 19 3462 3495 3501 20 3456 3462 3468 23 3456 3462 3495 24 3528 3525 3531 1 3525 3531 3537 3 3513 3507 3525 13 3507 3513 3522 146 3507 3525 3528 19 3507 3525 3531 20 3501 3507 3513 23 3501 3507 3525 24 3594 3591 3597 1 3591 3597 3603 3 3561 3570 3579 40 3552 3561 3570 41 3543 3537 3591 42 3543 3552 3561 41 3537 3543 3552 45 3537 3591 3594 19 3537 3591 3597 20 3531 3537 3543 46 3531 3537 3591 24 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2784 2829 2832 4 2787 2784 -2829 2832 3 2787 2784 -2829 2832 17 2787 2784 2829 2835 3 2784 2790 2799 2802 18 2784 2829 2835 2838 2 2781 2778 2784 2787 3 2781 2778 2784 2790 3 2781 2778 2784 2829 3 2778 2784 2790 2793 13 2778 2784 2790 2796 13 2898 2895 2901 2904 1 2898 2895 -2901 2904 2 2895 2901 2907 2910 3 2880 2874 2883 2886 13 2880 2874 2883 2889 13 2880 2874 2883 2892 13 2877 2874 2883 2886 13 2877 2874 2883 2889 13 2877 2874 2883 2892 13 2871 2865 2874 2877 13 2871 2865 2874 2880 13 2871 2865 2874 2883 13 2868 2865 2874 2877 13 2868 2865 2874 2880 13 2868 2865 2874 2883 13 2865 2874 2883 2886 13 2865 2874 2883 2889 13 2865 2874 2883 2892 13 2862 2856 2865 2868 14 2862 2856 2865 2871 14 2862 2856 2865 2874 18 2859 2856 2865 2868 14 2859 2856 2865 2871 14 2859 2856 2865 2874 18 2856 2865 2874 2877 13 2856 2865 2874 2880 13 2853 2847 2841 2895 13 2853 2847 2856 2859 14 2853 2847 2856 2862 14 2853 2847 2856 2865 18 2850 2847 2841 2895 13 2850 2847 2856 2859 14 2850 2847 2856 2862 14 2850 2847 2856 2865 18 2847 2856 2865 2868 18 2847 2856 2865 2871 18 2844 2841 2847 2850 13 2844 2841 2847 2853 13 2844 2841 2847 2856 13 2844 2841 2895 2898 4 2844 2841 -2895 2898 3 2844 2841 -2895 2898 17 2844 2841 2895 2901 3 2841 2847 2856 2859 18 2841 2847 2856 2862 18 2841 2895 2901 2904 2 2838 2835 2841 2844 3 2838 2835 2841 2847 3 2838 2835 2841 2895 3 2835 2841 2847 2850 13 2835 2841 2847 2853 13 2940 2937 2943 2946 1 2940 2937 -2943 2946 2 2937 2943 2955 2958 3 2925 2922 2928 2931 1 2925 2922 -2928 2931 2 2925 2922 2928 2934 1 2925 2922 -2928 2934 2 2919 2913 2907 2937 13 2919 2913 2922 2925 7 2919 2913 -2922 2925 3 2919 2913 -2922 2925 8 2919 2913 2922 2928 3 2916 2913 2907 2937 13 2916 2913 2922 2925 7 2916 2913 -2922 2925 3 2916 2913 -2922 2925 8 2916 2913 2922 2928 3 2913 2922 2928 2931 2 2913 2922 2928 2934 2 2910 2907 2913 2916 13 2910 2907 2913 2919 13 2910 2907 2913 2922 13 2910 2907 2937 2940 4 2910 2907 -2937 2940 3 2910 2907 -2937 2940 17 2910 2907 2937 2943 3 2907 2937 2943 2946 2 2904 2901 2907 2910 3 2904 2901 2907 2913 3 2904 2901 2907 2937 3 2901 2907 2913 2916 13 2901 2907 2913 2919 13 2967 2961 2970 2973 27 2964 2961 2970 2973 27 2961 2970 2973 2976 27 2958 2955 2949 2979 3 2958 2955 2961 2964 131 2958 2955 2961 2967 131 2958 2955 2961 2970 13 2955 2949 2979 2982 2 2952 2949 2955 2958 127 2952 2949 -2955 2958 128 2952 2949 2979 2982 1 2952 2949 -2979 2982 2 2949 2955 2961 2964 13 2949 2955 2961 2967 13 2949 2979 2985 2988 3 2946 2943 2955 2949 3 2946 2943 2955 2958 3 2946 2943 2955 2961 3 2943 2955 2961 2964 13 2943 2955 2961 2967 13 3024 3021 3027 3030 1 3024 3021 -3027 3030 2 3021 3027 3033 3036 3 3006 2997 2991 3009 18 3003 2997 2991 3009 18 3000 2997 2991 3009 18 2997 2991 3009 3012 18 2997 2991 3009 3015 18 2997 2991 3009 3018 18 2994 2991 2985 3021 13 2994 2991 2997 3000 14 2994 2991 2997 3003 14 2994 2991 2997 3006 14 2994 2991 3009 3012 14 2994 2991 3009 3015 14 2994 2991 3009 3018 14 2988 2985 2991 2994 13 2988 2985 2991 2997 13 2988 2985 2991 3009 13 2988 2985 3021 3024 4 2988 2985 -3021 3024 3 2988 2985 -3021 3024 17 2988 2985 3021 3027 3 2985 2991 2997 3000 18 2985 2991 2997 3003 18 2985 2991 2997 3006 18 2985 2991 3009 3012 18 2985 2991 3009 3015 18 2985 2991 3009 3018 18 2985 3021 3027 3030 2 2982 2979 2985 2988 3 2982 2979 2985 2991 3 2982 2979 2985 3021 3 2979 2985 2991 2994 13 3054 3051 3057 3060 1 3054 3051 -3057 3060 2 3051 3057 3063 3066 3 3048 3039 3033 3051 13 3045 3039 3033 3051 13 3042 3039 3033 3051 13 3036 3033 3039 3042 13 3036 3033 3039 3045 13 3036 3033 3039 3048 13 3036 3033 3051 3054 4 3036 3033 -3051 3054 3 3036 3033 -3051 3054 17 3036 3033 3051 3057 3 3033 3051 3057 3060 2 3030 3027 3033 3036 3 3030 3027 3033 3039 3 3030 3027 3033 3051 3 3027 3033 3039 3042 13 3027 3033 3039 3045 13 3027 3033 3039 3048 13 3126 3123 3129 3132 1 3126 3123 -3129 3132 2 3123 3129 3135 3138 3 3111 3105 3102 3114 89 3111 3105 -3102 3114 6 3108 3105 3102 3114 89 3108 3105 -3102 3114 6 3105 3102 3114 3117 89 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1079 1080 1081 1082 1079 1080 1081 1082 1080 1081 1082 1081 1082 1082 0 1084 1085 1086 1087 1088 1089 1105 1085 1086 1087 1086 1087 1088 1089 1090 1091 1092 1105 1106 1107 1087 1088 1089 1105 1088 1089 1090 1091 1092 1093 1094 1095 1105 1106 1107 1108 1109 1089 1090 1091 1092 1105 1106 1107 1090 1091 1092 1093 1094 1095 1096 1097 1098 1105 1106 1107 1091 1092 1093 1094 1095 1105 1092 1093 1094 1095 1105 1093 1094 1095 1096 1097 1098 1099 1100 1101 1105 1094 1095 1096 1097 1098 1095 1096 1097 1098 1096 1097 1098 1099 1100 1101 1102 1103 1104 1097 1098 1099 1100 1101 1098 1099 1100 1101 1099 1100 1101 1102 1103 1104 1100 1101 1102 1103 1104 1101 1102 1103 1104 1102 1103 1104 1103 1104 1104 0 1106 1107 1108 1109 1110 1111 1127 1107 1108 1109 1108 1109 1110 1111 1112 1113 1114 1127 1128 1129 1109 1110 1111 1127 1110 1111 1112 1113 1114 1115 1116 1117 1127 1128 1129 1130 1131 1111 1112 1113 1114 1127 1128 1129 1112 1113 1114 1115 1116 1117 1118 1119 1120 1127 1128 1129 1113 1114 1115 1116 1117 1127 1114 1115 1116 1117 1127 1115 1116 1117 1118 1119 1120 1121 1122 1123 1127 1116 1117 1118 1119 1120 1117 1118 1119 1120 1118 1119 1120 1121 1122 1123 1124 1125 1126 1119 1120 1121 1122 1123 1120 1121 1122 1123 1121 1122 1123 1124 1125 1126 1122 1123 1124 1125 1126 1123 1124 1125 1126 1124 1125 1126 1125 1126 1126 0 1128 1129 1130 1131 1132 1133 1141 1129 1130 1131 1130 1131 1132 1133 1134 1135 1136 1141 1142 1143 1131 1132 1133 1141 1132 1133 1134 1135 1136 1137 1138 1141 1142 1143 1144 1145 1133 1134 1135 1136 1141 1142 1143 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1135 1136 1137 1138 1141 1136 1137 1138 1141 1137 1138 1139 1140 1141 1138 1139 1140 1139 1140 1140 0 1142 1143 1144 1145 1146 1147 1151 1143 1144 1145 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1145 1146 1147 1151 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1147 1148 1149 1150 1151 1152 1153 1148 1149 1150 1151 1152 1153 1149 1150 1151 1150 1151 1151 1152 1153 1154 1155 1156 1157 1166 1153 1154 1155 1154 1155 1156 1157 1158 1159 1160 1166 1167 1168 1155 1156 1157 1166 1156 1157 1158 1159 1160 1161 1162 1163 1166 1167 1168 1169 1170 1157 1158 1159 1160 1166 1167 1168 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1159 1160 1161 1162 1163 1166 1160 1161 1162 1163 1166 1161 1162 1163 1164 1165 1166 1162 1163 1164 1165 1163 1164 1165 1164 1165 1165 0 1167 1168 1169 1170 1171 1172 1176 1168 1169 1170 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1170 1171 1172 1176 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1172 1173 1174 1175 1176 1177 1178 1173 1174 1175 1176 1177 1178 1174 1175 1176 1175 1176 1176 1177 1178 1179 1180 1181 1182 1198 1178 1179 1180 1179 1180 1181 1182 1183 1184 1185 1198 1199 1200 1180 1181 1182 1198 1181 1182 1183 1184 1185 1186 1187 1188 1198 1199 1200 1201 1202 1182 1183 1184 1185 1198 1199 1200 1183 1184 1185 1186 1187 1188 1189 1190 1191 1198 1199 1200 1184 1185 1186 1187 1188 1198 1185 1186 1187 1188 1198 1186 1187 1188 1189 1190 1191 1192 1193 1194 1198 1187 1188 1189 1190 1191 1188 1189 1190 1191 1189 1190 1191 1192 1193 1194 1195 1196 1197 1190 1191 1192 1193 1194 1191 1192 1193 1194 1192 1193 1194 1195 1196 1197 1193 1194 1195 1196 1197 1194 1195 1196 1197 1195 1196 1197 1196 1197 1197 0 1199 1200 1201 1202 1203 1204 1208 1200 1201 1202 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1202 1203 1204 1208 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1204 1205 1206 1207 1208 1209 1210 1205 1206 1207 1208 1209 1210 1206 1207 1208 1207 1208 1208 1209 1210 1211 1212 1210 1211 1212 1211 1212 1212 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 XC H1 2C HC HC C O N H H 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 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 C O CX HC c3 hc hc c o ns hn 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 n2 n1 n1 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 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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 M E 3 E E S S 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 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 %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 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