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407 lines
27 KiB
407 lines
27 KiB
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80SLV O 238 0.469 0.244 0.379 0.1423 0.3769 0.2450 |
|
80SLV H 239 0.395 0.279 0.432 -0.4969 0.3356 -0.6075 |
|
80SLV H1 240 0.469 0.297 0.298 1.0080 -0.4402 -0.3123 |
|
81SLV O 241 0.036 1.196 0.324 -0.3041 0.2160 -0.0661 |
|
81SLV H 242 0.045 1.170 0.231 1.0505 -2.5114 0.7157 |
|
81SLV H1 243 0.119 1.242 0.346 1.3196 -0.2447 -4.4026 |
|
82SLV O 244 0.038 0.914 0.022 0.4152 0.1796 0.3062 |
|
82SLV H 245 -0.007 0.862 0.091 1.3043 0.6054 1.2381 |
|
82SLV H1 246 -0.025 0.987 0.014 -0.6238 -0.7938 -0.8795 |
|
83SLV O 247 1.379 1.140 1.362 0.0172 -0.1922 -0.1088 |
|
83SLV H 248 1.358 1.058 1.314 -0.5193 0.5147 -1.1178 |
|
83SLV H1 249 1.373 1.117 1.457 1.8993 1.7000 0.5553 |
|
84SLV O 250 1.029 0.537 1.354 0.1095 -0.4836 0.5350 |
|
84SLV H 251 0.987 0.620 1.326 1.3296 -0.1576 -0.4082 |
|
84SLV H1 252 1.056 0.487 1.275 -0.0245 1.8983 -1.1221 |
|
85SLV O 253 0.842 0.932 0.712 0.2784 -0.2916 0.8856 |
|
85SLV H 254 0.757 0.941 0.758 -0.8045 -1.7571 -0.7145 |
|
85SLV H1 255 0.868 1.021 0.681 -1.2820 -0.2188 -0.2953 |
|
86SLV O 256 1.502 0.749 0.923 -0.4231 0.0506 -0.0955 |
|
86SLV H 257 1.467 0.665 0.957 0.0690 -0.0829 0.0800 |
|
86SLV H1 258 1.509 0.800 1.005 0.6109 0.2405 -0.2877 |
|
87SLV O 259 0.082 0.484 1.239 0.1270 0.1994 0.4403 |
|
87SLV H 260 0.166 0.476 1.287 -0.7210 -1.1246 1.7920 |
|
87SLV H1 261 0.105 0.560 1.183 -0.5763 -0.9428 -1.4908 |
|
88SLV O 262 0.339 1.123 0.395 0.4318 0.3781 0.1365 |
|
88SLV H 263 0.427 1.129 0.355 1.5419 0.6141 2.4535 |
|
88SLV H1 264 0.334 1.037 0.439 -0.5702 0.0587 -0.5592 |
|
89SLV O 265 0.112 0.330 1.566 0.0236 -0.2344 0.1254 |
|
89SLV H 266 0.064 0.406 1.528 0.7631 -0.4826 -1.3789 |
|
89SLV H1 267 0.072 0.259 1.513 0.4227 -0.1161 -0.3452 |
|
90SLV O 268 1.206 0.034 0.223 -0.1913 -0.3740 0.1450 |
|
90SLV H 269 1.186 -0.049 0.268 0.1728 -1.1733 -1.0982 |
|
90SLV H1 270 1.125 0.038 0.169 -0.5301 -0.6826 0.6305 |
|
91SLV O 271 1.537 1.140 1.128 -0.1243 0.1797 0.0380 |
|
91SLV H 272 1.489 1.155 1.211 1.1433 -1.6040 1.1443 |
|
91SLV H1 273 1.496 1.205 1.068 -2.0301 0.5032 1.5654 |
|
92SLV O 274 0.107 0.343 0.288 -0.3657 -0.0142 0.5871 |
|
92SLV H 275 0.035 0.390 0.334 -1.3139 0.6797 -1.4530 |
|
92SLV H1 276 0.072 0.350 0.197 -0.5920 1.0725 0.7385 |
|
93SLV O 277 0.619 0.784 1.258 -0.1269 0.5489 -0.6407 |
|
93SLV H 278 0.666 0.869 1.249 -0.5109 1.0133 1.3862 |
|
93SLV H1 279 0.524 0.794 1.238 0.2461 3.0842 -1.5339 |
|
94SLV O 280 0.672 1.224 1.294 0.0185 -0.3072 -0.1498 |
|
94SLV H 281 0.676 1.273 1.210 -1.4227 -0.4710 -0.3330 |
|
94SLV H1 282 0.765 1.197 1.292 0.7395 1.5331 2.5188 |
|
95SLV O 283 0.703 1.043 0.473 0.3633 -0.3263 -0.6092 |
|
95SLV H 284 0.739 1.097 0.546 -0.0677 -0.3327 -0.3837 |
|
95SLV H1 285 0.639 0.982 0.515 -0.9852 1.2006 -0.3195 |
|
96SLV O 286 0.329 0.717 1.362 0.1846 0.0893 0.2050 |
|
96SLV H 287 0.264 0.788 1.349 0.5504 0.4823 0.5110 |
|
96SLV H1 288 0.370 0.757 1.440 0.6257 1.2669 -0.5949 |
|
97SLV O 289 0.813 0.276 0.983 -0.3136 -0.2974 -0.5314 |
|
97SLV H 290 0.741 0.305 0.924 -0.7045 1.8520 0.8811 |
|
97SLV H1 291 0.852 0.363 1.002 1.8540 -0.9816 -1.6182 |
|
98SLV O 292 1.379 0.663 0.053 0.8752 -0.2691 0.1940 |
|
98SLV H 293 1.283 0.648 0.057 0.9076 -0.3285 1.0814 |
|
98SLV H1 294 1.411 0.572 0.043 3.1342 0.4856 -0.0055 |
|
99SLV O 295 0.501 0.850 0.497 -0.6879 -0.5108 -0.3080 |
|
99SLV H 296 0.539 0.798 0.424 -0.4885 -1.6415 0.5542 |
|
99SLV H1 297 0.475 0.779 0.558 -1.2473 -0.8658 -0.9564 |
|
100SLV O 298 0.121 0.155 1.333 -0.0746 0.1646 0.3513 |
|
100SLV H 299 0.144 0.244 1.301 1.9497 -0.9012 -1.4872 |
|
100SLV H1 300 0.200 0.098 1.328 2.0722 3.0097 -1.0335 |
|
101URA C 301 0.978 1.057 1.465 0.5186 -0.6762 0.0356 |
|
101URA O 302 0.925 0.990 1.381 -0.7547 0.3130 -0.1151 |
|
101URA N 303 1.045 1.171 1.428 0.5217 -0.1084 -0.2729 |
|
101URA N1 304 1.002 1.012 1.595 -0.1880 -0.7418 -0.0572 |
|
101URA H 305 1.038 1.245 1.497 -0.4156 -1.8273 1.5852 |
|
101URA H1 306 1.039 1.198 1.331 1.4714 -0.9022 -0.5685 |
|
101URA H2 307 1.005 0.915 1.626 -0.3759 -0.4129 1.0251 |
|
101URA H3 308 1.051 1.067 1.665 -1.5822 -0.8644 1.0586 |
|
102URA C 309 0.217 1.585 0.231 0.6627 -0.2886 0.4185 |
|
102URA O 310 0.231 1.465 0.206 -0.0212 -0.4249 0.2371 |
|
102URA N 311 0.275 1.680 0.148 0.4966 -0.1491 -0.6895 |
|
102URA N1 312 0.246 1.623 0.360 1.0090 0.0248 -0.1690 |
|
102URA H 313 0.338 1.660 0.072 2.1924 2.9388 -0.2754 |
|
102URA H1 314 0.267 1.775 0.184 1.2159 -0.7159 1.0862 |
|
102URA H2 315 0.212 1.581 0.445 0.0430 -0.0851 -0.6052 |
|
102URA H3 316 0.320 1.692 0.369 1.6294 -0.5789 -0.4684 |
|
103URA C 317 1.406 0.289 0.138 0.1830 0.0527 0.5427 |
|
103URA O 318 1.448 0.403 0.118 -0.1782 0.2971 -0.0852 |
|
103URA N 319 1.420 0.235 0.261 0.2644 0.0721 -0.1557 |
|
103URA N1 320 1.378 0.207 0.040 0.7288 0.1636 -0.1851 |
|
103URA H 321 1.369 0.151 0.287 0.4454 0.1414 0.4439 |
|
103URA H1 322 1.485 0.280 0.324 -0.7300 1.4887 -0.1015 |
|
103URA H2 323 1.324 0.124 0.061 0.0294 0.4812 -0.6430 |
|
103URA H3 324 1.375 0.237 -0.057 -0.8275 -1.2400 -0.6216 |
|
104URA C 325 1.073 1.288 0.573 -0.2033 0.1915 -0.4414 |
|
104URA O 326 1.050 1.183 0.520 0.0193 0.0392 0.6733 |
|
104URA N 327 1.003 1.396 0.530 -0.3408 -0.7506 -0.2316 |
|
104URA N1 328 1.120 1.291 0.707 -0.5285 -0.3004 0.5376 |
|
104URA H 329 1.063 1.478 0.529 -1.1807 -0.1315 -1.2600 |
|
104URA H1 330 0.936 1.391 0.454 -0.7560 1.8498 -0.1342 |
|
104URA H2 331 1.135 1.385 0.742 -2.5868 0.8710 -1.4669 |
|
104URA H3 332 1.134 1.206 0.759 -0.0139 0.0940 1.0641 |
|
105URA C 333 1.148 0.422 0.828 0.2550 0.2836 -0.0506 |
|
105URA O 334 1.212 0.334 0.885 -0.1361 0.0485 -0.0782 |
|
105URA N 335 1.017 0.392 0.796 -0.3636 0.0375 0.1769 |
|
105URA N1 336 1.183 0.552 0.842 0.2617 -0.2344 -0.1390 |
|
105URA H 337 0.951 0.464 0.771 -1.8921 -1.2918 0.2448 |
|
105URA H1 338 0.980 0.306 0.833 -0.0890 -0.6229 -1.0296 |
|
105URA H2 339 1.279 0.571 0.871 0.6963 -1.6770 -0.5306 |
|
105URA H3 340 1.113 0.625 0.840 0.7178 0.2064 -2.2772 |
|
106URA C 341 0.353 0.601 0.650 0.3699 -0.0084 -0.4782 |
|
106URA O 342 0.444 0.669 0.696 0.8196 -0.1082 -0.4689 |
|
106URA N 343 0.371 0.511 0.549 -0.4884 -0.5214 0.3211 |
|
106URA N1 344 0.236 0.588 0.724 -0.3603 0.4174 0.6259 |
|
106URA H 345 0.328 0.419 0.557 1.1026 -1.4330 -1.0297 |
|
106URA H1 346 0.465 0.511 0.512 0.0476 -1.8382 1.5808 |
|
106URA H2 347 0.208 0.660 0.789 0.3845 -1.3767 3.0632 |
|
106URA H3 348 0.175 0.513 0.692 -0.5853 0.5600 0.7185 |
|
107URA C 349 0.715 1.319 0.707 0.2259 0.2319 0.3996 |
|
107URA O 350 0.781 1.229 0.662 0.0647 0.1405 0.1940 |
|
107URA N 351 0.772 1.443 0.716 0.2243 -0.0957 -0.2087 |
|
107URA N1 352 0.582 1.316 0.661 -0.0518 -0.1852 -0.3747 |
|
107URA H 353 0.869 1.461 0.738 0.9211 0.4312 -3.1718 |
|
107URA H1 354 0.709 1.521 0.703 0.6363 0.0251 -1.7841 |
|
107URA H2 355 0.539 1.402 0.628 -1.4271 -0.5498 0.3920 |
|
107URA H3 356 0.519 1.245 0.696 0.7532 -0.9754 -0.5188 |
|
108URA C 357 0.370 1.530 1.372 -0.2147 0.5102 0.3457 |
|
108URA O 358 0.372 1.606 1.275 -0.2529 -0.4120 0.3821 |
|
108URA N 359 0.472 1.433 1.381 -1.0163 -0.2686 0.5039 |
|
108URA N1 360 0.297 1.542 1.489 0.1137 -0.2283 -0.0001 |
|
108URA H 361 0.548 1.421 1.315 -0.3939 0.2991 1.0946 |
|
108URA H1 362 0.497 1.401 1.474 -1.0800 1.4877 1.1769 |
|
108URA H2 363 0.290 1.459 1.547 -0.4451 -0.1051 0.1115 |
|
108URA H3 364 0.254 1.631 1.509 2.1984 1.0090 -0.7758 |
|
109URA C 365 1.283 0.950 0.305 -0.3541 -0.5064 -0.0044 |
|
109URA O 366 1.228 1.011 0.212 -0.8582 0.3405 -0.1269 |
|
109URA N 367 1.343 1.029 0.407 0.7883 -0.3652 0.6695 |
|
109URA N1 368 1.360 0.840 0.278 -0.0668 0.3900 -0.8395 |
|
109URA H 369 1.376 0.968 0.480 -0.9852 -0.5569 1.3611 |
|
109URA H1 370 1.354 1.130 0.409 0.0901 -0.2943 1.3088 |
|
109URA H2 371 1.349 0.802 0.185 -0.9798 -0.8108 -0.2660 |
|
109URA H3 372 1.418 0.790 0.345 -0.9775 -1.4354 -1.3435 |
|
110URA C 373 1.372 0.800 1.287 -0.2143 0.6357 0.4104 |
|
110URA O 374 1.312 0.901 1.260 0.2246 -0.3347 0.8551 |
|
110URA N 375 1.299 0.682 1.296 -0.3068 0.2309 0.1095 |
|
110URA N1 376 1.512 0.784 1.263 0.5829 -0.3621 -0.6706 |
|
110URA H 377 1.199 0.676 1.282 -0.2990 -2.3093 0.5795 |
|
110URA H1 378 1.358 0.601 1.313 -0.7588 0.1592 1.5081 |
|
110URA H2 379 1.559 0.874 1.269 0.7354 -0.2333 -2.8811 |
|
110URA H3 380 1.550 0.701 1.305 -0.3966 -1.2917 -1.5639 |
|
111URA C 381 0.275 1.120 1.326 0.5616 0.5738 -0.1880 |
|
111URA O 382 0.231 1.003 1.333 0.5129 0.3466 -0.4642 |
|
111URA N 383 0.396 1.147 1.383 -0.2619 -0.1984 0.1075 |
|
111URA N1 384 0.178 1.214 1.331 -0.0276 0.2031 0.7369 |
|
111URA H 385 0.440 1.234 1.356 0.1174 -0.0009 1.3273 |
|
111URA H1 386 0.444 1.091 1.452 -0.0341 0.4363 0.4763 |
|
111URA H2 387 0.084 1.187 1.356 -1.9017 3.1675 -2.2967 |
|
111URA H3 388 0.207 1.302 1.373 -1.1803 0.4332 1.0875 |
|
112URA C 389 1.187 0.671 0.535 0.5074 -0.3318 -0.0162 |
|
112URA O 390 1.260 0.753 0.591 0.2056 0.1168 0.2518 |
|
112URA N 391 1.061 0.710 0.487 -0.2898 -0.3490 0.1816 |
|
112URA N1 392 1.244 0.578 0.453 -0.2985 0.2997 0.5757 |
|
112URA H 393 1.048 0.806 0.455 -0.2645 0.2546 1.8846 |
|
112URA H1 394 0.994 0.637 0.467 -1.8273 1.2608 -0.8190 |
|
112URA H2 395 1.195 0.515 0.390 1.1268 -0.4552 0.1924 |
|
112URA H3 396 1.344 0.567 0.456 -0.3351 -0.6010 -0.6117 |
|
113URA C 397 1.551 1.137 0.754 0.3728 1.2113 0.4130 |
|
113URA O 398 1.673 1.138 0.760 0.4830 -0.0422 0.1989 |
|
113URA N 399 1.486 1.014 0.777 -0.0825 0.3621 0.0796 |
|
113URA N1 400 1.493 1.219 0.654 -0.4069 0.1890 0.2794 |
|
113URA H 401 1.524 0.936 0.829 -2.6709 -2.1558 -1.5287 |
|
113URA H1 402 1.385 1.018 0.772 -0.1551 0.4102 1.3328 |
|
113URA H2 403 1.413 1.181 0.604 1.0092 1.1549 -3.0095 |
|
113URA H3 404 1.557 1.281 0.605 1.0733 -0.6395 1.1018 |
|
1.60651 1.60651 1.60651
|
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