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407 lines
27 KiB
407 lines
27 KiB
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80SLV H 239 0.711 0.705 0.933 -2.7829 -0.6666 0.3856 |
|
80SLV H1 240 0.801 0.822 0.912 0.0567 -1.3514 1.2517 |
|
81SLV O 241 0.750 0.036 1.050 -0.3431 -0.0910 0.7860 |
|
81SLV H 242 0.684 0.014 1.118 -0.5819 -1.2480 0.1931 |
|
81SLV H1 243 0.733 -0.021 0.974 1.1902 0.1678 0.2257 |
|
82SLV O 244 0.321 1.079 1.518 0.1273 0.3257 -0.3160 |
|
82SLV H 245 0.398 1.066 1.459 0.4182 0.2252 0.0846 |
|
82SLV H1 246 0.254 1.024 1.473 -0.0231 -1.4020 1.9241 |
|
83SLV O 247 0.017 0.108 0.540 -0.1657 0.6531 0.0533 |
|
83SLV H 248 0.058 0.192 0.510 -2.1673 1.0008 -1.8598 |
|
83SLV H1 249 -0.075 0.139 0.535 -0.6475 -0.9973 -2.3302 |
|
84SLV O 250 1.025 0.147 1.054 0.0603 0.2813 -0.4389 |
|
84SLV H 251 1.056 0.090 1.126 -1.4432 -1.3000 -1.0149 |
|
84SLV H1 252 0.935 0.110 1.041 0.0613 0.3657 -0.7007 |
|
85SLV O 253 0.133 1.484 0.979 0.6700 0.1527 -0.3300 |
|
85SLV H 254 0.104 1.431 1.054 -2.1676 -0.6256 -1.8968 |
|
85SLV H1 255 0.130 1.579 1.001 1.0816 0.2532 -0.6837 |
|
86SLV O 256 0.191 0.297 1.036 0.3139 -0.0084 -0.1658 |
|
86SLV H 257 0.123 0.367 1.040 -0.0896 -0.2756 -1.7507 |
|
86SLV H1 258 0.144 0.234 0.977 -1.6693 0.6015 0.7233 |
|
87SLV O 259 1.555 0.087 0.216 0.2129 0.4527 0.1164 |
|
87SLV H 260 1.630 0.100 0.155 -1.4078 -1.7435 -2.4426 |
|
87SLV H1 261 1.601 0.102 0.301 0.5110 0.2019 -0.0021 |
|
88SLV O 262 1.083 0.834 1.476 -0.0265 -0.1760 -0.0245 |
|
88SLV H 263 1.127 0.897 1.536 1.1222 -3.2499 2.4863 |
|
88SLV H1 264 1.155 0.783 1.436 0.7126 1.0792 -0.3374 |
|
89SLV O 265 0.423 0.837 1.327 0.0626 -0.4108 -0.3634 |
|
89SLV H 266 0.421 0.760 1.269 1.8781 -1.6858 1.1687 |
|
89SLV H1 267 0.518 0.837 1.350 0.0596 3.2355 -0.0733 |
|
90SLV O 268 1.609 0.129 0.933 -0.1094 -0.5619 -0.2142 |
|
90SLV H 269 1.557 0.175 0.865 1.4697 -1.6918 -2.2614 |
|
90SLV H1 270 1.650 0.058 0.880 0.3353 1.6887 -3.0049 |
|
91SLV O 271 0.689 0.823 1.380 0.1818 0.4665 -0.1867 |
|
91SLV H 272 0.730 0.745 1.338 0.0546 0.7469 -0.8403 |
|
91SLV H1 273 0.698 0.800 1.474 2.0015 -1.2304 -0.7345 |
|
92SLV O 274 0.686 0.716 0.159 -0.5019 0.1743 0.6219 |
|
92SLV H 275 0.620 0.788 0.159 1.4456 2.0001 2.6952 |
|
92SLV H1 276 0.758 0.767 0.118 0.0311 -0.7873 0.3590 |
|
93SLV O 277 0.782 1.311 0.313 0.0960 0.3080 -0.4350 |
|
93SLV H 278 0.789 1.371 0.236 -2.1232 1.9997 0.6060 |
|
93SLV H1 279 0.778 1.223 0.273 -2.2700 -0.1352 0.6608 |
|
94SLV O 280 0.571 1.481 1.196 -0.5260 -0.3458 0.1270 |
|
94SLV H 281 0.569 1.395 1.150 -0.1013 -1.4238 2.0688 |
|
94SLV H1 282 0.492 1.482 1.254 0.0723 -2.4657 1.0448 |
|
95SLV O 283 0.485 1.585 0.046 -0.1067 -0.8026 -0.0353 |
|
95SLV H 284 0.480 1.495 0.009 3.4916 -1.4021 0.7479 |
|
95SLV H1 285 0.394 1.606 0.019 0.5930 -1.0394 -2.8152 |
|
96SLV O 286 1.033 0.782 1.197 0.4739 0.5947 0.0019 |
|
96SLV H 287 1.048 0.854 1.261 0.5655 0.3477 0.2579 |
|
96SLV H1 288 1.003 0.712 1.258 3.1700 -1.5078 -0.9671 |
|
97SLV O 289 0.564 1.063 0.974 0.5930 0.1963 -0.0803 |
|
97SLV H 290 0.478 1.028 1.003 0.3352 1.9814 1.3871 |
|
97SLV H1 291 0.624 0.993 0.940 -2.4326 -1.6946 -1.7790 |
|
98SLV O 292 0.463 1.354 1.451 0.3491 0.0424 0.1011 |
|
98SLV H 293 0.387 1.303 1.419 1.7546 -1.2037 -1.3014 |
|
98SLV H1 294 0.538 1.293 1.465 0.8895 0.7586 0.3345 |
|
99SLV O 295 0.861 1.491 0.115 0.1928 -0.4079 -0.2304 |
|
99SLV H 296 0.809 1.561 0.159 0.4786 1.5045 -2.8397 |
|
99SLV H1 297 0.949 1.532 0.117 -0.0363 0.0695 0.2623 |
|
100SLV O 298 0.480 0.792 0.724 -0.8376 -0.7126 -0.3169 |
|
100SLV H 299 0.562 0.824 0.764 -1.5856 -0.7320 1.2888 |
|
100SLV H1 300 0.508 0.797 0.632 1.0625 1.1148 0.3273 |
|
101URA C 301 1.057 0.778 0.334 0.4364 0.5101 -0.0786 |
|
101URA O 302 0.983 0.876 0.317 0.3866 -0.0338 -0.4878 |
|
101URA N 303 1.035 0.680 0.430 -0.6603 0.0434 -0.1761 |
|
101URA N1 304 1.175 0.776 0.263 -0.2167 -0.4270 0.5314 |
|
101URA H 305 1.109 0.612 0.445 -1.1885 -0.5943 -0.4476 |
|
101URA H1 306 0.947 0.660 0.476 -0.5661 -0.3175 -0.1453 |
|
101URA H2 307 1.254 0.722 0.297 1.1002 -0.4084 -2.2549 |
|
101URA H3 308 1.182 0.814 0.169 -2.6050 0.6383 0.7619 |
|
102URA C 309 0.961 1.155 1.153 -0.7650 -0.1305 0.1087 |
|
102URA O 310 1.058 1.112 1.208 -0.4038 0.3851 0.7966 |
|
102URA N 311 0.967 1.282 1.086 0.0783 0.6387 0.3383 |
|
102URA N1 312 0.880 1.068 1.090 0.2221 0.5371 0.0684 |
|
102URA H 313 1.038 1.353 1.103 0.4411 0.5338 -0.7299 |
|
102URA H1 314 0.891 1.304 1.023 0.8793 -0.8631 -1.1916 |
|
102URA H2 315 0.908 0.972 1.104 3.7640 1.3491 -1.0795 |
|
102URA H3 316 0.803 1.092 1.029 -0.3487 -0.4348 0.3993 |
|
103URA C 317 1.156 0.452 0.201 -0.4739 0.1165 -0.0640 |
|
103URA O 318 1.109 0.422 0.313 0.0652 0.0707 -0.3827 |
|
103URA N 319 1.086 0.539 0.108 -0.4973 -0.1629 0.0304 |
|
103URA N1 320 1.288 0.421 0.174 0.4192 -0.3487 -0.3687 |
|
103URA H 321 1.127 0.579 0.024 0.8236 0.1383 0.8057 |
|
103URA H1 322 1.004 0.587 0.142 -0.8276 0.0279 -1.0216 |
|
103URA H2 323 1.337 0.357 0.235 -0.2852 -0.6960 -0.1566 |
|
103URA H3 324 1.350 0.471 0.111 -1.2859 1.1963 -0.8606 |
|
104URA C 325 0.934 1.111 0.640 0.2132 -0.0887 -0.3499 |
|
104URA O 326 0.810 1.102 0.625 0.2639 0.0601 0.6078 |
|
104URA N 327 0.998 1.215 0.564 -0.7993 -0.4563 0.2068 |
|
104URA N1 328 0.988 1.101 0.766 -0.0716 -0.2969 0.2596 |
|
104URA H 329 1.090 1.251 0.587 -2.0047 2.4695 0.6213 |
|
104URA H1 330 0.953 1.264 0.488 0.4239 2.5010 1.2922 |
|
104URA H2 331 1.060 1.166 0.796 1.5229 -1.3838 -1.1083 |
|
104URA H3 332 0.957 1.024 0.824 0.9983 0.7753 2.2931 |
|
105URA C 333 1.392 1.190 0.834 -0.9633 -0.7554 0.7130 |
|
105URA O 334 1.405 1.199 0.714 0.7317 -0.2108 -0.2725 |
|
105URA N 335 1.315 1.284 0.911 -0.7360 -0.4347 -0.3007 |
|
105URA N1 336 1.508 1.160 0.902 0.3408 0.1771 -0.7042 |
|
105URA H 337 1.345 1.294 1.008 1.5124 -0.3016 -0.9836 |
|
105URA H1 338 1.250 1.345 0.863 -2.3470 -1.2546 0.8044 |
|
105URA H2 339 1.581 1.117 0.847 0.1998 0.4984 -1.1416 |
|
105URA H3 340 1.508 1.162 1.004 1.6768 0.7474 -0.7064 |
|
106URA C 341 1.341 1.525 0.472 0.0454 -0.1041 0.1614 |
|
106URA O 342 1.259 1.436 0.472 0.2339 0.2117 0.7158 |
|
106URA N 343 1.341 1.613 0.367 0.1541 -0.0484 0.1124 |
|
106URA N1 344 1.396 1.571 0.595 -0.0896 -0.1589 -0.1586 |
|
106URA H 345 1.312 1.580 0.276 2.0500 -1.1588 -0.1153 |
|
106URA H1 346 1.410 1.687 0.366 1.5079 -1.2886 0.3888 |
|
106URA H2 347 1.391 1.504 0.671 1.4990 0.7744 0.8098 |
|
106URA H3 348 1.477 1.632 0.590 0.0367 -0.3452 -0.4128 |
|
107URA C 349 1.034 0.075 0.514 -0.3019 0.2689 0.6426 |
|
107URA O 350 0.983 0.003 0.599 0.0183 -0.7581 -0.0791 |
|
107URA N 351 0.973 0.084 0.388 -0.5000 0.2722 0.4304 |
|
107URA N1 352 1.110 0.184 0.550 -0.4276 0.3130 -0.0582 |
|
107URA H 353 1.000 0.161 0.329 0.2398 0.1146 0.5555 |
|
107URA H1 354 0.887 0.037 0.365 -0.4941 0.5765 -0.1993 |
|
107URA H2 355 1.126 0.195 0.649 -1.7500 -0.8675 0.3134 |
|
107URA H3 356 1.163 0.241 0.485 1.4504 -0.1299 1.0438 |
|
108URA C 357 0.061 0.642 0.696 0.2375 0.3427 -0.2063 |
|
108URA O 358 -0.057 0.642 0.744 0.1354 0.2523 0.7134 |
|
108URA N 359 0.085 0.634 0.562 0.0818 0.4188 -0.1049 |
|
108URA N1 360 0.163 0.707 0.765 0.0930 -0.6593 -0.1554 |
|
108URA H 361 0.179 0.649 0.529 -0.1265 -1.5882 -1.7732 |
|
108URA H1 362 0.007 0.611 0.501 -0.9495 1.1832 0.9072 |
|
108URA H2 363 0.157 0.710 0.866 -0.0732 -1.3572 -0.1433 |
|
108URA H3 364 0.252 0.721 0.719 -0.4576 -1.5584 -1.5289 |
|
109URA C 365 0.748 0.297 0.007 0.3584 0.5565 0.3766 |
|
109URA O 366 0.788 0.404 -0.037 0.4064 -0.6773 0.0504 |
|
109URA N 367 0.610 0.278 0.009 0.3236 0.4405 0.0156 |
|
109URA N1 368 0.827 0.191 -0.013 0.0699 0.1983 0.1053 |
|
109URA H 369 0.565 0.189 0.025 -0.5826 0.4485 -2.2211 |
|
109URA H1 370 0.557 0.354 -0.032 0.8958 0.5262 -0.5734 |
|
109URA H2 371 0.927 0.194 -0.025 0.3569 -2.8255 1.2570 |
|
109URA H3 372 0.787 0.099 0.004 2.6761 -0.7485 1.3265 |
|
110URA C 373 0.511 0.229 0.624 0.0146 -0.4954 -0.1985 |
|
110URA O 374 0.437 0.138 0.664 -0.6069 0.1473 0.1595 |
|
110URA N 375 0.477 0.363 0.643 -0.5214 0.1529 -0.1718 |
|
110URA N1 376 0.647 0.205 0.612 0.4042 0.6493 1.2691 |
|
110URA H 377 0.382 0.377 0.677 -0.1371 1.5388 0.3626 |
|
110URA H1 378 0.523 0.434 0.587 0.4361 0.4880 1.0124 |
|
110URA H2 379 0.687 0.112 0.617 0.6648 0.7467 1.0125 |
|
110URA H3 380 0.705 0.273 0.564 -0.8717 1.4067 0.7863 |
|
111URA C 381 0.084 0.585 1.301 0.7690 0.0603 -0.9391 |
|
111URA O 382 0.139 0.639 1.392 -0.4296 0.4511 -0.0451 |
|
111URA N 383 0.110 0.614 1.168 0.0760 0.3567 -0.2756 |
|
111URA N1 384 0.047 0.451 1.323 -0.0311 0.4782 -0.5144 |
|
111URA H 385 0.063 0.560 1.096 -0.6288 -0.7756 1.0127 |
|
111URA H1 386 0.164 0.693 1.135 0.1768 0.9158 1.1702 |
|
111URA H2 387 0.006 0.400 1.246 1.9675 -0.2172 -1.1606 |
|
111URA H3 388 0.051 0.400 1.411 -2.6239 0.5685 -0.2903 |
|
112URA C 389 1.218 1.476 1.220 0.1035 0.1998 -0.0896 |
|
112URA O 390 1.137 1.543 1.156 0.0581 0.6595 0.7620 |
|
112URA N 391 1.179 1.371 1.306 0.2676 -0.5731 0.2703 |
|
112URA N1 392 1.344 1.524 1.239 0.3292 0.0671 -0.0397 |
|
112URA H 393 1.082 1.347 1.319 0.3292 -0.5699 0.7645 |
|
112URA H1 394 1.248 1.311 1.350 0.6193 -1.0143 -0.8629 |
|
112URA H2 395 1.377 1.605 1.188 0.1635 -0.0302 -0.3045 |
|
112URA H3 396 1.412 1.485 1.303 1.6284 -0.8020 -1.8922 |
|
113URA C 397 0.885 0.396 0.854 -0.7074 -0.0149 0.4144 |
|
113URA O 398 0.978 0.397 0.773 0.3369 0.7721 -0.5157 |
|
113URA N 399 0.785 0.304 0.848 0.1652 -0.0981 -0.3721 |
|
113URA N1 400 0.872 0.499 0.947 0.2597 0.2720 -0.4352 |
|
113URA H 401 0.711 0.329 0.912 -0.1397 0.3905 -0.9033 |
|
113URA H1 402 0.765 0.255 0.761 -0.5551 0.6411 -0.6254 |
|
113URA H2 403 0.786 0.504 1.000 -2.0278 2.7681 -4.0826 |
|
113URA H3 404 0.940 0.573 0.955 0.1587 0.2643 0.5664 |
|
1.62280 1.62280 1.62280
|
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