# Number of dimensions 3 #INAME 1 1H #INAME 2 1H #INAME 3 13C 2 3.993 3.919 63.838 2 U 7.817e+03 0.00e+00 m 0 0 0 0 0 3 3.829 3.851 63.869 2 U 1.271e+03 0.00e+00 m 0 0 0 0 0 4 4.320 3.760 63.880 2 U 7.970e+02 0.00e+00 m 0 0 0 0 0 5 4.318 2.305 22.472 2 U -8.080e+02 0.00e+00 m 0 0 0 0 0 6 3.524 1.269 22.453 2 U -2.735e+03 0.00e+00 m 0 0 0 0 0 7 4.311 1.133 63.958 2 U 3.490e+02 0.00e+00 m 0 0 0 0 0 8 2.216 0.929 22.437 2 U -6.690e+02 0.00e+00 m 0 0 0 0 0 9 0.770 0.925 22.444 2 U -2.278e+03 0.00e+00 m 0 0 0 0 0 10 4.322 0.724 22.417 2 U -1.005e+03 0.00e+00 m 0 0 0 0 0 11 1.684 0.717 22.388 2 U -7.450e+02 0.00e+00 m 0 0 0 0 0 12 0.705 0.715 22.353 2 U -3.454e+03 0.00e+00 m 0 0 0 0 0 13 0.652 0.714 22.400 2 U -4.516e+03 0.00e+00 m 0 0 0 0 0 14 0.684 0.253 22.468 2 U -1.684e+03 0.00e+00 m 0 0 0 0 0 15 4.321 -1.079 63.895 2 U 0.000e+00 0.00e+00 - 0 0 0 0 0 16 3.887 5.361 63.537 2 U 1.478e+03 0.00e+00 m 0 0 0 0 0 17 1.220 5.374 63.492 2 U 1.315e+03 0.00e+00 m 0 0 0 0 0 18 3.858 5.309 63.626 2 U 1.259e+03 0.00e+00 m 0 0 0 0 0 19 0.941 5.294 63.587 2 U 1.049e+03 0.00e+00 m 0 0 0 0 0 21 1.946 4.380 63.469 2 U 7.450e+02 0.00e+00 m 0 0 0 0 0 22 2.172 4.106 63.593 2 U 8.630e+02 0.00e+00 m 0 0 0 0 0 23 1.675 4.103 63.570 2 U 7.580e+02 0.00e+00 m 0 0 0 0 0 24 1.608 4.114 63.551 2 U 6.570e+02 0.00e+00 m 0 0 0 0 0 25 3.909 3.911 63.325 2 U 3.698e+03 0.00e+00 m 0 0 0 0 0 26 4.193 3.530 63.562 2 U 1.271e+03 0.00e+00 m 0 0 0 0 0 27 3.542 3.550 63.525 2 U 3.410e+03 0.00e+00 m 0 0 0 0 0 28 2.201 3.553 63.531 2 U 9.260e+02 0.00e+00 m 0 0 0 0 0 29 1.261 3.532 63.555 2 U 1.239e+03 0.00e+00 m 0 0 0 0 0 30 0.974 3.550 63.531 2 U 1.755e+03 0.00e+00 m 0 0 0 0 0 31 0.921 3.551 63.522 2 U 1.482e+03 0.00e+00 m 0 0 0 0 0 32 4.313 1.289 63.734 2 U 6.260e+02 0.00e+00 m 0 0 0 0 0 33 3.890 1.228 22.319 2 U -6.220e+02 0.00e+00 m 0 0 0 0 0 34 1.220 1.230 22.117 2 U -7.078e+03 0.00e+00 m 0 0 0 0 0 35 4.102 1.122 22.253 2 U -1.004e+03 0.00e+00 m 0 0 0 0 0 36 1.947 0.884 22.227 2 U -1.289e+03 0.00e+00 m 0 0 0 0 0 37 0.998 0.887 22.213 2 U -5.784e+03 0.00e+00 m 0 0 0 0 0 38 1.807 0.241 22.063 2 U -9.440e+02 0.00e+00 m 0 0 0 0 0 39 0.426 0.242 22.021 2 U -4.363e+03 0.00e+00 m 0 0 0 0 0 40 2.259 4.289 63.273 2 U 7.690e+02 0.00e+00 m 0 0 0 0 0 41 1.763 4.285 63.261 2 U 1.219e+03 0.00e+00 m 0 0 0 0 0 42 1.049 4.248 63.072 2 U 2.212e+03 0.00e+00 m 0 0 0 0 0 43 4.099 4.106 63.268 2 U 4.294e+03 0.00e+00 m 0 0 0 0 0 45 3.779 3.910 63.280 2 U 2.092e+04 0.00e+00 m 0 0 0 0 0 47 1.121 1.296 22.053 2 U -8.250e+02 0.00e+00 m 0 0 0 0 0 48 3.727 1.255 21.681 2 U -6.270e+02 0.00e+00 m 0 0 0 0 0 50 3.828 1.235 21.701 2 U -2.022e+03 0.00e+00 m 0 0 0 0 0 51 4.278 1.138 21.808 2 U -9.725e+03 0.00e+00 m 0 0 0 0 0 52 1.119 1.128 21.846 2 U -2.642e+04 0.00e+00 m 0 0 0 0 0 53 1.061 1.127 21.751 2 U -7.169e+03 0.00e+00 m 0 0 0 0 0 55 0.939 0.945 21.829 2 U -5.479e+03 0.00e+00 m 0 0 0 0 0 56 2.547 0.696 21.807 2 U -1.163e+03 0.00e+00 m 0 0 0 0 0 57 0.246 0.695 21.803 2 U -4.425e+03 0.00e+00 m 0 0 0 0 0 58 1.543 0.188 21.684 2 U -1.672e+03 0.00e+00 m 0 0 0 0 0 59 0.179 0.189 21.734 2 U -1.027e+04 0.00e+00 m 0 0 0 0 0 60 4.322 -1.080 63.240 2 U 0.000e+00 0.00e+00 - 0 0 0 0 0 61 2.316 4.627 62.842 2 U 1.277e+03 0.00e+00 m 0 0 0 0 0 62 2.340 4.624 62.810 2 U 1.281e+03 0.00e+00 m 0 0 0 0 0 63 2.006 4.625 62.835 2 U 1.534e+03 0.00e+00 m 0 0 0 0 0 64 1.859 4.619 62.806 2 U 1.347e+03 0.00e+00 m 0 0 0 0 0 65 4.099 4.488 63.041 2 U 1.109e+03 0.00e+00 m 0 0 0 0 0 66 4.235 4.264 62.954 2 U 2.924e+03 0.00e+00 m 0 0 0 0 0 67 1.964 4.246 62.984 2 U 2.062e+03 0.00e+00 m 0 0 0 0 0 68 1.601 4.234 62.919 2 U 5.630e+02 0.00e+00 m 0 0 0 0 0 69 0.923 4.242 63.054 2 U 1.157e+03 0.00e+00 m 0 0 0 0 0 70 3.921 3.929 62.978 2 U 4.419e+03 0.00e+00 m 0 0 0 0 0 71 3.448 3.932 62.795 2 U 2.574e+03 0.00e+00 m 0 0 0 0 0 72 3.922 3.459 62.872 2 U 1.888e+03 0.00e+00 m 0 0 0 0 0 73 3.447 3.456 62.881 2 U 2.283e+03 0.00e+00 m 0 0 0 0 0 74 1.892 1.100 21.390 2 U -8.340e+02 0.00e+00 m 0 0 0 0 0 75 4.065 0.893 21.359 2 U -2.397e+03 0.00e+00 m 0 0 0 0 0 77 1.178 4.311 62.514 2 U 1.638e+03 0.00e+00 m 0 0 0 0 0 78 2.019 4.078 62.684 2 U 1.817e+03 0.00e+00 m 0 0 0 0 0 79 0.887 4.080 62.680 2 U 6.339e+03 0.00e+00 m 0 0 0 0 0 80 4.064 4.076 62.735 2 U 3.516e+03 0.00e+00 m 0 0 0 0 0 81 3.606 3.613 62.673 2 U 2.454e+03 0.00e+00 m 0 0 0 0 0 82 1.909 3.610 62.652 2 U 1.025e+03 0.00e+00 m 0 0 0 0 0 83 0.940 3.615 62.639 2 U 2.380e+03 0.00e+00 m 0 0 0 0 0 84 0.872 3.615 62.672 2 U 1.068e+03 0.00e+00 m 0 0 0 0 0 85 3.811 1.077 21.273 2 U -1.421e+03 0.00e+00 m 0 0 0 0 0 86 0.888 0.899 21.012 2 U -1.337e+04 0.00e+00 m 0 0 0 0 0 87 0.649 4.329 62.097 2 U 1.086e+03 0.00e+00 m 0 0 0 0 0 88 4.071 3.829 62.264 2 U 9.340e+02 0.00e+00 m 0 0 0 0 0 89 1.228 3.832 62.188 2 U 9.270e+02 0.00e+00 m 0 0 0 0 0 90 2.337 2.364 62.167 2 U 1.253e+03 0.00e+00 m 0 0 0 0 0 91 1.811 2.366 62.151 2 U 1.006e+03 0.00e+00 m 0 0 0 0 0 92 0.970 0.987 20.839 2 U -5.664e+03 0.00e+00 m 0 0 0 0 0 93 3.725 0.980 20.763 2 U -7.160e+02 0.00e+00 m 0 0 0 0 0 94 3.544 0.982 20.900 2 U -1.937e+03 0.00e+00 m 0 0 0 0 0 95 2.021 0.894 21.012 2 U -1.586e+03 0.00e+00 m 0 0 0 0 0 96 0.748 0.832 20.900 2 U -7.320e+02 0.00e+00 m 0 0 0 0 0 97 0.906 4.689 61.774 2 U 1.283e+03 0.00e+00 m 0 0 0 0 0 98 0.710 4.336 62.055 2 U 1.253e+03 0.00e+00 m 0 0 0 0 0 99 4.266 4.286 61.814 2 U 6.170e+03 0.00e+00 m 0 0 0 0 0 100 3.825 3.828 62.000 2 U 7.760e+02 0.00e+00 m 0 0 0 0 0 101 2.160 3.752 61.839 2 U 6.450e+02 0.00e+00 m 0 0 0 0 0 102 3.727 3.733 61.857 2 U 1.786e+03 0.00e+00 m 0 0 0 0 0 103 0.970 3.742 61.857 2 U 2.008e+03 0.00e+00 m 0 0 0 0 0 104 4.017 1.486 62.017 2 U 3.430e+02 0.00e+00 m 0 0 0 0 0 105 4.072 1.286 20.416 2 U -2.614e+03 0.00e+00 m 0 0 0 0 0 106 1.269 1.280 20.544 2 U -3.189e+03 0.00e+00 m 0 0 0 0 0 107 0.825 4.688 61.752 2 U 8.280e+02 0.00e+00 m 0 0 0 0 0 108 1.118 4.286 61.704 2 U 3.607e+03 0.00e+00 m 0 0 0 0 0 109 4.084 1.299 20.233 2 U -2.502e+03 0.00e+00 m 0 0 0 0 0 110 4.070 4.077 61.185 2 U 1.031e+03 0.00e+00 m 0 0 0 0 0 111 0.797 4.088 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