# Number of dimensions 3 #INAME 1 1H #INAME 2 1H #INAME 3 13C 2 7.883 7.920 143.599 4 U 3.245e+03 0.00e+00 m 0 0 0 0 0 24 6.013 4.803 143.441 4 U -3.341e+03 0.00e+00 m 0 0 0 0 0 25 5.956 4.802 143.439 4 U -2.964e+03 0.00e+00 m 0 0 0 0 0 26 5.830 4.805 143.455 4 U -3.382e+03 0.00e+00 m 0 0 0 0 0 27 5.789 4.807 143.472 4 U -3.516e+03 0.00e+00 m 0 0 0 0 0 28 5.732 4.809 143.457 4 U -3.112e+03 0.00e+00 m 0 0 0 0 0 29 5.645 4.814 143.425 4 U -4.419e+03 0.00e+00 m 0 0 0 0 0 30 5.515 4.807 143.443 4 U -4.743e+03 0.00e+00 m 0 0 0 0 0 31 5.472 4.806 143.443 4 U -4.669e+03 0.00e+00 m 0 0 0 0 0 32 5.390 4.810 143.474 4 U -4.908e+03 0.00e+00 m 0 0 0 0 0 33 5.322 4.814 143.463 4 U -5.977e+03 0.00e+00 m 0 0 0 0 0 34 5.119 4.807 143.446 4 U -9.112e+03 0.00e+00 m 0 0 0 0 0 35 13.015 4.743 143.426 4 U -1.580e+03 0.00e+00 m 0 0 0 0 0 36 12.951 4.749 143.406 4 U -1.472e+03 0.00e+00 m 0 0 0 0 0 37 12.886 4.753 143.413 4 U -1.574e+03 0.00e+00 m 0 0 0 0 0 38 12.718 4.757 143.414 4 U -1.584e+03 0.00e+00 m 0 0 0 0 0 39 5.689 4.679 143.384 4 U -1.783e+03 0.00e+00 m 0 0 0 0 0 40 5.126 4.616 143.503 4 U 3.777e+03 0.00e+00 m 0 0 0 0 0 41 5.119 -0.716 143.354 4 U 2.116e+03 0.00e+00 m 0 0 0 0 0 42 5.156 -0.768 143.353 4 U 1.146e+03 0.00e+00 m 0 0 0 0 0 43 13.016 2.980 141.659 4 U 4.323e+03 0.00e+00 m 0 0 0 0 0 44 12.941 2.983 141.687 4 U 3.305e+03 0.00e+00 m 0 0 0 0 0 45 12.843 2.974 141.634 4 U 2.751e+03 0.00e+00 m 0 0 0 0 0 46 12.763 2.978 141.644 4 U 3.209e+03 0.00e+00 m 0 0 0 0 0 47 12.583 2.977 141.649 4 U 2.297e+03 0.00e+00 m 0 0 0 0 0 48 12.489 2.982 141.669 4 U 2.124e+03 0.00e+00 m 0 0 0 0 0 49 12.373 2.976 141.651 4 U 1.959e+03 0.00e+00 m 0 0 0 0 0 50 12.261 2.982 141.634 4 U 1.940e+03 0.00e+00 m 0 0 0 0 0 51 12.114 2.971 141.676 4 U 1.662e+03 0.00e+00 m 0 0 0 0 0 52 12.061 2.979 141.663 4 U 1.780e+03 0.00e+00 m 0 0 0 0 0 53 11.997 2.981 141.637 4 U 1.584e+03 0.00e+00 m 0 0 0 0 0 54 11.729 2.985 141.636 4 U 1.454e+03 0.00e+00 m 0 0 0 0 0 55 11.669 2.982 141.701 4 U 1.584e+03 0.00e+00 m 0 0 0 0 0 56 11.558 2.975 141.666 4 U 1.431e+03 0.00e+00 m 0 0 0 0 0 57 10.764 2.986 141.635 4 U 1.860e+03 0.00e+00 m 0 0 0 0 0 58 10.044 2.986 141.681 4 U 1.564e+03 0.00e+00 m 0 0 0 0 0 59 9.525 2.985 141.679 4 U 1.556e+03 0.00e+00 m 0 0 0 0 0 72 6.009 2.978 141.705 4 U 1.688e+03 0.00e+00 m 0 0 0 0 0 73 5.925 2.977 141.681 4 U 2.394e+03 0.00e+00 m 0 0 0 0 0 74 5.865 2.976 141.700 4 U 2.411e+03 0.00e+00 m 0 0 0 0 0 75 5.807 2.976 141.701 4 U 2.099e+03 0.00e+00 m 0 0 0 0 0 76 5.699 2.984 141.730 4 U 2.448e+03 0.00e+00 m 0 0 0 0 0 77 5.634 2.980 141.729 4 U 2.391e+03 0.00e+00 m 0 0 0 0 0 78 5.527 2.984 141.633 4 U 2.731e+03 0.00e+00 m 0 0 0 0 0 79 5.504 2.980 141.625 4 U 2.775e+03 0.00e+00 m 0 0 0 0 0 80 5.423 2.978 141.685 4 U 2.586e+03 0.00e+00 m 0 0 0 0 0 81 5.364 2.982 141.664 4 U 3.120e+03 0.00e+00 m 0 0 0 0 0 82 5.289 2.982 141.732 4 U 3.618e+03 0.00e+00 m 0 0 0 0 0 83 5.238 2.979 141.654 4 U 3.817e+03 0.00e+00 m 0 0 0 0 0 84 5.209 2.980 141.728 4 U 3.533e+03 0.00e+00 m 0 0 0 0 0 85 5.121 2.980 141.712 4 U 4.692e+03 0.00e+00 m 0 0 0 0 0 86 12.334 2.970 141.698 4 U 1.874e+03 0.00e+00 m 0 0 0 0 0 87 7.884 7.923 140.648 4 U 1.596e+03 0.00e+00 m 0 0 0 0 0 116 7.667 0.710 138.465 4 U 1.761e+03 0.00e+00 m 0 0 0 0 0 256 7.053 3.438 133.689 3 U 2.090e+03 0.00e+00 m 0 2093 1325 2097 0 259 7.052 7.676 133.649 1 U 1.638e+03 0.00e+00 m 0 2093 2086 2097 0 272 7.059 4.672 133.706 1 U 2.554e+03 0.00e+00 m 0 2093 2088 2097 0 273 7.055 3.354 133.693 3 U 3.136e+03 0.00e+00 m 0 2093 2091 2097 0 274 7.318 7.332 133.425 1 U 4.493e+04 0.00e+00 m 0 556 556 560 0 280 7.052 7.051 133.600 1 U 4.383e+04 0.00e+00 m 0 2093 2093 2097 0 286 7.322 3.160 133.394 3 U 2.996e+03 0.00e+00 m 0 556 554 560 0 288 7.322 2.607 133.367 1 U 3.120e+03 0.00e+00 m 0 556 553 560 0 289 7.317 1.571 133.445 3 U 3.402e+03 0.00e+00 m 0 556 303 560 0 290 7.319 1.414 133.403 3 U 2.988e+03 0.00e+00 m 0 556 613 560 0 291 7.321 0.688 133.418 3 U 3.056e+03 0.00e+00 m 0 556 313 560 0 295 6.881 8.916 131.842 1 U 1.514e+03 0.00e+00 m 0 353 346 357 0 297 6.882 7.021 131.806 3 U 6.676e+03 0.00e+00 m 0 353 354 357 0 298 6.883 6.887 131.832 1 U 2.654e+04 0.00e+00 m 0 353 353 357 0 299 6.878 2.962 131.800 3 U 1.866e+03 0.00e+00 m 0 353 350 357 0 300 6.884 2.755 131.840 3 U 1.991e+03 0.00e+00 m 0 353 351 357 0 301 6.886 1.936 131.813 3 U 1.666e+03 0.00e+00 m 0 353 473 357 0 302 6.884 1.661 131.760 4 U 1.536e+03 0.00e+00 m 0 353 374 357 0 303 6.884 0.939 131.836 3 U 4.686e+03 0.00e+00 m 0 353 474 357 0 306 7.342 7.337 131.437 1 U 6.126e+04 0.00e+00 m 0 557 557 562 0 313 7.337 1.582 131.417 3 U 4.925e+03 0.00e+00 m 0 557 518 562 0 314 7.337 1.399 131.448 3 U 1.568e+03 0.00e+00 m 0 557 613 562 0 318 7.337 0.692 131.428 3 U 1.638e+03 0.00e+00 m 0 557 313 562 0 320 7.035 7.337 130.494 3 U 1.699e+03 0.00e+00 m 0 354 557 359 0 321 7.037 7.045 130.391 1 U 1.559e+04 0.00e+00 m 0 354 354 359 0 322 7.036 0.924 130.388 3 U 1.905e+03 0.00e+00 m 0 354 1119 359 0 323 7.037 6.886 130.370 3 U 7.794e+03 0.00e+00 m 0 354 353 359 0 324 7.270 7.286 129.957 4 U 1.827e+04 0.00e+00 m 0 0 0 0 0 326 6.851 6.865 129.444 1 U 5.158e+03 0.00e+00 m 0 362 362 361 0 328 7.328 7.337 128.637 1 U 2.526e+04 0.00e+00 m 0 565 565 564 0 332 7.328 1.591 128.617 3 U 2.522e+03 0.00e+00 m 0 565 518 564 0 333 7.328 1.320 128.674 4 U 3.128e+03 0.00e+00 m 0 0 0 0 0 334 7.153 9.494 128.313 1 U 3.902e+03 0.00e+00 m 0 823 827 818 0 338 7.153 7.158 128.322 1 U 4.216e+04 0.00e+00 m 0 823 823 818 0 341 7.149 3.036 128.342 3 U 2.731e+03 0.00e+00 m 0 823 815 818 0 342 7.151 1.786 128.339 3 U 1.660e+03 0.00e+00 m 0 823 859 818 0 346 7.216 7.222 127.556 4 U 3.145e+04 0.00e+00 m 0 0 0 0 0 350 7.197 7.335 125.227 1 U 6.644e+03 0.00e+00 m 0 831 830 829 0 351 7.197 6.744 125.263 1 U 3.647e+03 0.00e+00 m 0 831 828 829 0 352 7.194 0.580 125.289 3 U 1.803e+03 0.00e+00 m 0 831 406 829 0 353 7.433 7.201 125.105 4 U 1.401e+03 0.00e+00 m 0 0 0 0 0 356 6.868 6.925 124.621 4 U -1.520e+03 0.00e+00 m 0 0 0 0 0 357 12.991 1.438 124.344 4 U 1.528e+03 0.00e+00 m 0 0 0 0 0 358 7.483 7.370 122.707 4 U 1.697e+03 0.00e+00 m 0 0 0 0 0 359 7.405 7.369 122.642 4 U 4.215e+03 0.00e+00 m 0 0 0 0 0 360 7.359 7.370 122.623 4 U 3.695e+04 0.00e+00 m 0 0 0 0 0 361 7.319 7.369 122.613 4 U -5.897e+03 0.00e+00 m 0 0 0 0 0 362 7.281 7.371 122.655 4 U -2.638e+03 0.00e+00 m 0 0 0 0 0 363 7.359 7.271 122.622 4 U -2.366e+03 0.00e+00 m 0 0 0 0 0 364 7.250 7.371 122.702 4 U -1.590e+03 0.00e+00 m 0 0 0 0 0 367 7.135 7.145 122.192 4 U 1.244e+04 0.00e+00 m 0 0 0 0 0 368 6.722 6.732 122.110 4 U 1.210e+04 0.00e+00 m 0 828 828 825 0 372 7.080 7.099 121.383 4 U 2.574e+03 0.00e+00 m 0 0 0 0 0 373 6.985 7.027 121.452 4 U 1.891e+03 0.00e+00 m 0 0 0 0 0 374 6.972 6.992 121.400 4 U 1.982e+03 0.00e+00 m 0 0 0 0 0 375 7.298 7.309 121.181 3 U 2.944e+03 0.00e+00 m 0 1377 1377 1376 0 376 6.908 6.925 121.259 4 U 6.202e+03 0.00e+00 m 0 0 0 0 0 377 7.646 7.655 120.957 4 U 1.197e+04 0.00e+00 m 0 0 0 0 0 378 7.490 7.500 120.201 1 U 1.364e+04 0.00e+00 m 0 824 824 820 0 379 7.490 6.723 120.225 3 U 2.195e+03 0.00e+00 m 0 824 828 820 0 380 7.492 0.892 120.171 3 U 2.992e+03 0.00e+00 m 0 824 752 820 0 411 5.542 7.002 120.015 4 U -2.329e+03 0.00e+00 m 0 0 0 0 0 446 6.999 3.071 119.860 4 U 2.258e+03 0.00e+00 m 0 0 0 0 0 447 7.086 3.043 119.914 4 U 2.204e+03 0.00e+00 m 0 0 0 0 0 448 6.916 2.972 119.795 4 U 2.110e+03 0.00e+00 m 0 0 0 0 0 452 12.849 6.928 119.672 4 U -1.636e+03 0.00e+00 m 0 0 0 0 0 460 7.258 6.924 119.760 4 U 2.809e+04 0.00e+00 m 0 0 0 0 0 474 6.730 2.169 118.663 3 U 1.976e+03 0.00e+00 m 0 2094 1289 2099 0 475 6.729 7.062 118.606 1 U 1.070e+04 0.00e+00 m 0 2094 2093 2099 0 477 6.728 6.736 118.636 1 U 4.236e+04 0.00e+00 m 0 2094 2094 2099 0 479 6.726 2.389 118.596 3 U 2.663e+03 0.00e+00 m 0 2094 1288 2099 0 480 6.728 0.899 118.583 3 U 3.579e+03 0.00e+00 m 0 2094 640 2099 0 482 6.781 7.087 118.361 4 U 1.065e+04 0.00e+00 m 0 0 0 0 0 489 6.786 6.791 118.336 4 U 9.847e+04 0.00e+00 m 0 0 0 0 0 495 7.885 7.918 116.312 4 U 2.357e+03 0.00e+00 m 0 0 0 0 0 497 7.608 7.480 114.920 4 U 1.564e+03 0.00e+00 m 0 0 0 0 0 498 7.464 7.471 114.849 4 U 1.702e+04 0.00e+00 m 0 0 0 0 0 499 7.473 7.335 114.748 4 U 3.454e+03 0.00e+00 m 0 0 0 0 0 500 7.332 7.339 114.769 1 U 2.680e+04 0.00e+00 m 0 830 830 826 0 502 7.464 7.210 114.832 4 U 3.205e+03 0.00e+00 m 0 0 0 0 0 503 7.332 7.202 114.773 1 U 6.990e+03 0.00e+00 m 0 830 831 826 0 504 7.874 7.922 113.924 4 U 1.546e+03 0.00e+00 m 0 0 0 0 0 505 7.946 7.918 111.901 4 U -1.540e+03 0.00e+00 m 0 0 0 0 0 506 7.889 7.926 112.030 4 U 3.579e+03 0.00e+00 m 0 0 0 0 0 507 7.832 7.876 111.961 4 U 2.346e+03 0.00e+00 m 0 0 0 0 0 508 7.980 8.019 111.149 4 U -1.843e+03 0.00e+00 m 0 0 0 0 0 509 7.890 7.924 111.098 4 U -2.546e+03 0.00e+00 m 0 0 0 0 0 510 5.486 4.812 111.171 4 U -1.743e+03 0.00e+00 m 0 0 0 0 0 511 5.391 4.814 111.184 4 U -2.110e+03 0.00e+00 m 0 0 0 0 0 512 5.325 4.825 111.177 4 U -1.498e+03 0.00e+00 m 0 0 0 0 0 513 5.227 4.816 111.166 4 U -2.671e+03 0.00e+00 m 0 0 0 0 0 514 5.182 4.820 111.169 4 U -2.297e+03 0.00e+00 m 0 0 0 0 0 515 5.130 4.809 111.163 4 U -3.173e+03 0.00e+00 m 0 0 0 0 0 516 5.130 4.592 111.179 4 U 1.792e+03 0.00e+00 m 0 0 0 0 0 517 7.318 5.025 133.425 4 U 1.715e+03 0.00e+00 m 0 0 0 0 0 518 6.851 7.038 129.444 1 U 2.161e+03 0.00e+00 m 0 362 354 361 0 519 7.052 6.743 133.600 1 U 1.134e+04 0.00e+00 m 0 2093 2094 2097 0 522 7.082 2.982 133.600 4 U 2.153e+03 0.00e+00 m 0 0 0 0 0 523 7.318 3.858 133.425 3 U 1.259e+03 0.00e+00 m 0 556 584 560 0 524 7.318 8.747 133.425 1 U 1.273e+03 0.00e+00 m 0 556 549 560 0 525 7.149 3.688 128.342 3 U 1.194e+03 0.00e+00 m 0 823 814 818 0 526 7.332 9.499 114.769 1 U 1.031e+03 0.00e+00 m 0 830 827 826 0 527 7.332 1.964 114.769 4 U 7.500e+02 0.00e+00 m 0 0 0 0 0 528 7.332 0.576 114.769 3 U 7.730e+02 0.00e+00 m 0 830 1655 826 0 529 7.149 4.388 128.342 1 U 7.560e+02 0.00e+00 m 0 823 812 818 0 530 7.492 3.038 120.171 3 U 1.395e+03 0.00e+00 m 0 824 815 820 0 531 7.492 3.688 120.171 3 U 1.221e+03 0.00e+00 m 0 824 814 820 0 532 7.492 4.400 120.171 3 U 1.029e+03 0.00e+00 m 0 824 812 820 0 533 6.916 6.915 119.795 4 U 5.374e+05 0.00e+00 m 0 0 0 0 0 534 6.999 7.005 119.860 4 U 2.912e+05 0.00e+00 m 0 0 0 0 0 535 7.086 7.086 119.914 4 U 2.632e+05 0.00e+00 m 0 0 0 0 0 536 6.729 8.099 118.606 4 U 1.232e+03 0.00e+00 m 0 0 0 0 0 537 6.781 2.445 118.361 4 U 9.170e+02 0.00e+00 m 0 0 0 0 0 538 6.781 0.919 118.361 4 U 1.343e+03 0.00e+00 m 0 0 0 0 0 539 7.464 7.475 114.832 4 U 1.682e+04 0.00e+00 m 0 0 0 0 0 540 6.936 0.693 119.364 4 U 1.363e+03 0.00e+00 m 0 0 0 0 0 541 6.936 1.230 119.364 4 U 7.900e+02 0.00e+00 m 0 0 0 0 0 542 6.936 1.635 119.364 4 U 1.077e+03 0.00e+00 m 0 0 0 0 0 543 6.936 3.124 119.364 4 U 7.490e+02 0.00e+00 m 0 0 0 0 0 544 6.936 4.981 119.364 4 U 1.026e+03 0.00e+00 m 0 0 0 0 0 545 6.936 6.937 119.364 4 U 2.461e+05 0.00e+00 m 0 0 0 0 0 546 6.726 3.948 118.596 3 U 1.120e+03 0.00e+00 m 0 2094 1226 2099 0 547 6.726 4.695 118.596 3 U 8.870e+02 0.00e+00 m 0 2094 2088 2099 0 548 6.728 0.460 118.583 3 U 8.370e+02 0.00e+00 m 0 2094 1234 2099 0 549 6.728 -0.047 118.583 3 U 9.580e+02 0.00e+00 m 0 2094 1233 2099 0 550 7.055 2.315 133.693 3 U 3.108e+03 0.00e+00 m 0 2093 2090 2097 0 551 7.055 1.678 133.693 3 U 1.323e+03 0.00e+00 m 0 2093 0 2097 0 552 7.055 0.903 133.693 3 U 1.331e+03 0.00e+00 m 0 2093 640 2097 0 553 7.055 0.460 133.693 3 U 8.890e+02 0.00e+00 m 0 2093 1234 2097 0 554 7.055 -0.047 133.693 3 U 1.009e+03 0.00e+00 m 0 2093 1233 2097 0 555 7.197 7.198 125.227 1 U 2.606e+04 0.00e+00 m 0 831 831 829 0 556 7.332 6.747 114.773 3 U 7.970e+02 0.00e+00 m 0 830 828 826 0 557 7.194 1.626 125.289 3 U 1.349e+03 0.00e+00 m 0 831 405 829 0 558 7.194 1.001 125.289 4 U 1.151e+03 0.00e+00 m 0 0 0 0 0 560 7.318 7.107 133.425 4 U 3.505e+03 0.00e+00 m 0 0 0 0 0 561 7.337 0.014 131.428 3 U 1.099e+03 0.00e+00 m 0 557 304 562 0 562 7.337 -0.111 131.428 3 U 8.940e+02 0.00e+00 m 0 557 681 562 0 563 7.321 0.014 133.418 3 U 7.650e+02 0.00e+00 m 0 556 304 560 0 564 7.321 -0.123 133.418 3 U 1.139e+03 0.00e+00 m 0 556 681 560 0 565 7.337 3.163 131.417 3 U 7.540e+02 0.00e+00 m 0 557 554 562 0 566 7.337 2.613 131.417 3 U 8.680e+02 0.00e+00 m 0 557 553 562 0 567 7.337 2.801 131.417 3 U 6.420e+02 0.00e+00 m 0 557 530 562 0 569 7.346 1.321 131.448 4 U 2.045e+03 0.00e+00 m 0 0 0 0 0 570 7.036 1.321 130.388 3 U 1.100e+03 0.00e+00 m 0 354 739 359 0 571 7.036 1.633 130.388 3 U 1.014e+03 0.00e+00 m 0 354 680 359 0 572 7.036 0.101 130.388 3 U 8.730e+02 0.00e+00 m 0 354 753 359 0 575 7.036 0.011 130.388 3 U 1.068e+03 0.00e+00 m 0 354 304 359 0 576 6.883 5.263 131.832 1 U 1.405e+03 0.00e+00 m 0 353 348 357 0 577 7.337 7.050 131.437 1 U 1.775e+03 0.00e+00 m 0 557 354 562 0 578 7.036 -0.127 130.388 1 U 5.980e+02 0.00e+00 m 0 354 681 359 0 579 7.036 0.825 130.388 1 U 9.450e+02 0.00e+00 m 0 354 1120 359 0 580 7.036 1.145 130.388 1 U 7.030e+02 0.00e+00 m 0 354 0 359 0 581 6.884 0.914 131.836 1 U 4.505e+03 0.00e+00 m 0 353 1119 357 0 582 6.851 -0.123 129.444 1 U 1.058e+03 0.00e+00 m 0 362 681 361 0 583 6.884 0.115 131.836 1 U 9.570e+02 0.00e+00 m 0 353 753 357 0 584 6.884 0.014 131.836 1 U 5.740e+02 0.00e+00 m 0 353 304 357 0 585 6.884 0.812 131.836 1 U 1.520e+03 0.00e+00 m 0 353 1120 357 0 586 6.722 7.199 122.110 1 U 2.936e+03 0.00e+00 m 0 828 831 825 0 587 6.722 7.337 122.110 1 U 9.330e+02 0.00e+00 m 0 828 830 825 0 588 6.722 7.512 122.110 1 U 2.343e+03 0.00e+00 m 0 828 824 825 0 589 6.722 1.001 122.110 1 U 1.739e+03 0.00e+00 m 0 828 1607 825 0 590 6.722 0.889 122.110 1 U 2.266e+03 0.00e+00 m 0 828 752 825 0 591 6.722 0.593 122.110 1 U 2.065e+03 0.00e+00 m 0 828 406 825 0 592 7.194 1.003 125.289 1 U 1.151e+03 0.00e+00 m 0 831 1607 829 0 593 7.194 0.288 125.289 1 U 7.640e+02 0.00e+00 m 0 831 407 829 0 594 6.722 0.554 122.110 1 U 2.292e+03 0.00e+00 m 0 828 1655 825 0