# Number of dimensions 3 #INAME 1 1H #INAME 2 1H #INAME 3 13C 2 7.295 7.295 137.879 1 U 1.897e+05 0.00e+00 m 0 1333 1333 1332 0 4 7.061 7.061 133.289 1 U 1.142e+06 0.00e+00 m 0 1624 1624 1628 0 6 7.272 7.272 132.581 1 U 3.424e+05 0.00e+00 m 0 235 235 239 0 7 6.932 6.932 132.641 1 U 1.915e+05 0.00e+00 m 0 358 358 362 0 9 7.179 7.179 131.926 1 U 2.451e+05 0.00e+00 m 0 1465 1465 1469 0 10 7.354 7.354 131.428 1 U 2.251e+05 0.00e+00 m 0 236 236 241 0 11 7.276 7.276 131.789 1 U 2.108e+05 0.00e+00 m 0 1466 1466 1471 0 13 6.936 6.936 131.077 1 U 9.062e+04 0.00e+00 m 0 1255 1255 1259 0 14 6.716 6.716 130.501 1 U 7.208e+04 0.00e+00 m 0 72 72 76 0 15 7.303 7.303 129.929 4 U 1.389e+05 0.00e+00 m 0 0 0 0 0 16 7.210 7.210 129.795 4 U 1.797e+05 0.00e+00 m 0 0 0 0 0 17 7.272 7.272 127.965 4 U 9.872e+04 0.00e+00 m 0 0 0 0 0 18 7.194 7.194 127.339 1 U 1.915e+05 0.00e+00 m 0 1901 1901 1896 0 19 7.227 7.227 124.855 4 U 5.264e+04 0.00e+00 m 0 0 0 0 0 20 7.166 7.166 124.642 1 U 1.562e+05 0.00e+00 m 0 1909 1909 1907 0 21 7.598 7.598 121.110 3 U 5.599e+04 0.00e+00 m 0 1248 1248 1247 0 22 7.526 7.526 120.981 4 U 5.309e+04 0.00e+00 m 0 0 0 0 0 23 6.839 6.839 118.788 1 U 2.067e+05 0.00e+00 m 0 1256 1256 1261 0 25 6.442 6.442 118.504 1 U 7.226e+04 0.00e+00 m 0 73 73 78 0 28 6.993 6.993 117.719 1 U 1.049e+05 0.00e+00 m 0 1330 1330 1329 0 29 6.502 6.502 117.692 1 U 1.859e+05 0.00e+00 m 0 359 359 364 0 31 7.427 7.427 114.584 1 U 1.125e+05 0.00e+00 m 0 1908 1908 1904 0 32 7.089 7.089 122.079 4 U 6.335e+04 0.00e+00 m 0 0 0 0 0 33 7.686 7.686 121.186 4 U 3.840e+04 0.00e+00 m 0 0 0 0 0 34 6.764 6.764 118.326 1 U 5.476e+05 0.00e+00 m 0 1625 1625 1630 0 37 7.146 7.146 133.490 4 U 6.781e+04 0.00e+00 m 0 0 0 0 0 38 6.718 6.718 131.530 1 U 3.004e+04 0.00e+00 m 0 860 860 864 0 39 7.003 7.003 131.271 1 U 3.627e+04 0.00e+00 m 0 861 861 866 0 40 7.061 4.568 133.289 3 U 6.017e+03 0.00e+00 m 0 1624 1619 1628 0 41 7.085 7.085 133.342 1 U 1.083e+06 0.00e+00 m 0 1722 1722 1726 0 42 7.085 4.433 133.342 3 U 6.178e+03 0.00e+00 m 0 1722 1717 1726 0 43 6.764 4.570 118.326 3 U 9.480e+02 0.00e+00 m 0 1625 1619 1630 0 44 6.784 6.784 118.329 1 U 1.155e+06 0.00e+00 m 0 1723 1723 1728 0 45 6.442 5.416 118.504 3 U 2.030e+03 0.00e+00 m 0 73 67 78 0 46 6.442 4.812 118.504 4 U 1.143e+03 0.00e+00 m 0 0 0 0 0 47 6.442 4.352 118.504 3 U 4.283e+03 0.00e+00 m 0 73 1122 78 0 48 6.716 4.352 130.501 3 U 3.096e+03 0.00e+00 m 0 72 1233 76 0 49 6.716 5.416 130.501 3 U 1.065e+04 0.00e+00 m 0 72 67 76 0 50 6.716 3.619 130.501 3 U 2.590e+03 0.00e+00 m 0 72 392 76 0 51 6.716 3.346 130.501 3 U 2.315e+03 0.00e+00 m 0 72 1205 76 0 52 6.716 2.757 130.501 3 U 6.323e+03 0.00e+00 m 0 72 69 76 0 53 6.716 2.613 130.501 3 U 8.657e+03 0.00e+00 m 0 72 1236 76 0 54 6.716 2.210 130.501 3 U 2.326e+03 0.00e+00 m 0 72 1102 76 0 55 6.716 1.880 130.501 3 U 9.870e+02 0.00e+00 m 0 72 42 76 0 56 6.716 1.635 130.501 3 U 2.598e+03 0.00e+00 m 0 72 1189 76 0 57 6.716 1.147 130.501 3 U 1.464e+03 0.00e+00 m 0 72 1103 76 0 58 6.716 0.873 130.501 3 U 5.752e+03 0.00e+00 m 0 72 1107 76 0 59 6.716 0.731 130.501 3 U 6.090e+03 0.00e+00 m 0 72 1191 76 0 60 6.716 6.451 130.501 3 U 2.253e+04 0.00e+00 m 0 72 73 76 0 61 6.442 6.724 118.504 3 U 2.179e+04 0.00e+00 m 0 73 72 78 0 62 6.716 7.644 130.501 4 U 1.594e+03 0.00e+00 m 0 0 0 0 0 63 6.716 8.866 130.501 3 U 1.158e+03 0.00e+00 m 0 72 65 76 0 67 6.716 9.245 130.501 3 U 2.337e+03 0.00e+00 m 0 72 88 76 0 68 6.442 7.642 118.504 3 U 1.202e+03 0.00e+00 m 0 73 1178 78 0 69 6.442 8.462 118.504 3 U 1.733e+03 0.00e+00 m 0 73 1120 78 0 70 7.272 7.359 132.581 3 U 7.717e+04 0.00e+00 m 0 235 236 239 0 71 7.272 7.670 132.581 4 U 1.592e+03 0.00e+00 m 0 0 0 0 0 72 7.272 8.425 132.581 3 U 1.021e+03 0.00e+00 m 0 235 218 239 0 73 7.354 7.269 131.428 3 U 5.608e+04 0.00e+00 m 0 236 235 241 0 74 6.932 6.505 132.641 3 U 4.422e+04 0.00e+00 m 0 358 359 362 0 75 6.502 6.934 117.692 3 U 3.445e+04 0.00e+00 m 0 359 358 364 0 76 6.932 8.557 132.641 3 U 2.062e+03 0.00e+00 m 0 358 351 362 0 77 6.718 7.014 131.530 3 U 1.983e+04 0.00e+00 m 0 860 861 864 0 78 7.003 6.722 131.271 3 U 1.529e+04 0.00e+00 m 0 861 860 866 0 79 6.718 9.807 131.530 3 U 1.239e+03 0.00e+00 m 0 860 853 864 0 80 6.718 8.307 131.530 3 U 9.040e+02 0.00e+00 m 0 860 913 864 0 81 6.936 6.845 131.077 3 U 3.259e+04 0.00e+00 m 0 1255 1256 1259 0 82 6.839 6.939 118.788 3 U 3.200e+04 0.00e+00 m 0 1256 1255 1261 0 83 6.839 7.623 118.788 3 U 1.293e+03 0.00e+00 m 0 1256 1248 1261 0 84 6.839 7.840 118.788 3 U 2.002e+03 0.00e+00 m 0 1256 886 1261 0 85 6.936 7.623 131.077 3 U 3.618e+03 0.00e+00 m 0 1255 1248 1259 0 86 6.936 8.821 131.077 3 U 1.703e+03 0.00e+00 m 0 1255 1271 1259 0 88 6.993 7.302 117.719 3 U 2.138e+03 0.00e+00 m 0 1330 1333 1329 0 89 7.295 8.392 137.879 4 U 2.013e+03 0.00e+00 m 0 0 0 0 0 90 7.166 7.429 124.642 3 U 1.679e+04 0.00e+00 m 0 1909 1908 1907 0 91 7.427 7.170 114.584 3 U 3.300e+04 0.00e+00 m 0 1908 1909 1904 0 92 7.061 6.769 133.289 3 U 7.957e+04 0.00e+00 m 0 1624 1625 1628 0 93 6.764 7.062 118.326 3 U 8.561e+04 0.00e+00 m 0 1625 1624 1630 0 94 7.085 6.788 133.342 3 U 1.026e+05 0.00e+00 m 0 1722 1723 1726 0 95 6.784 7.085 118.329 3 U 7.931e+04 0.00e+00 m 0 1723 1722 1728 0 96 6.442 3.620 118.504 3 U 4.272e+03 0.00e+00 m 0 73 392 78 0 97 6.442 3.355 118.504 3 U 3.510e+03 0.00e+00 m 0 73 1205 78 0 98 6.442 2.758 118.504 3 U 1.367e+03 0.00e+00 m 0 73 69 78 0 99 6.442 2.621 118.504 3 U 1.880e+03 0.00e+00 m 0 73 1236 78 0 100 6.442 2.211 118.504 3 U 3.590e+03 0.00e+00 m 0 73 1102 78 0 101 6.442 1.904 118.504 3 U 2.594e+03 0.00e+00 m 0 73 42 78 0 102 6.442 1.614 118.504 3 U 3.309e+03 0.00e+00 m 0 73 1189 78 0 103 6.442 1.153 118.504 3 U 2.417e+03 0.00e+00 m 0 73 1103 78 0 104 6.442 0.880 118.504 3 U 3.573e+03 0.00e+00 m 0 73 1107 78 0 105 6.442 0.667 118.504 4 U 6.596e+03 0.00e+00 m 0 0 0 0 0 106 7.272 5.019 132.581 3 U 2.944e+03 0.00e+00 m 0 235 230 239 0 107 7.272 4.652 132.581 3 U 7.070e+02 0.00e+00 m 0 235 253 239 0 108 7.272 4.209 132.581 4 U 1.158e+03 0.00e+00 m 0 0 0 0 0 110 7.272 3.603 132.581 3 U 1.604e+03 0.00e+00 m 0 235 263 239 0 111 7.272 3.859 132.581 3 U 1.959e+03 0.00e+00 m 0 235 262 239 0 112 7.272 3.159 132.581 3 U 6.170e+03 0.00e+00 m 0 235 232 239 0 113 7.272 2.942 132.581 3 U 6.797e+03 0.00e+00 m 0 235 233 239 0 114 7.272 2.587 132.581 3 U 1.399e+03 0.00e+00 m 0 235 277 239 0 115 7.272 2.485 132.581 3 U 2.195e+03 0.00e+00 m 0 235 224 239 0 116 7.272 2.032 132.581 3 U 1.466e+03 0.00e+00 m 0 235 273 239 0 117 7.272 0.906 132.581 4 U 8.680e+02 0.00e+00 m 0 0 0 0 0 118 7.272 1.145 132.581 3 U 1.041e+03 0.00e+00 m 0 235 210 239 0 119 7.354 3.876 131.428 4 U 7.950e+02 0.00e+00 m 0 0 0 0 0 120 7.354 2.578 131.428 3 U 1.552e+03 0.00e+00 m 0 236 277 241 0 121 6.932 5.271 132.641 3 U 9.873e+03 0.00e+00 m 0 358 353 362 0 122 6.932 4.064 132.641 3 U 4.203e+03 0.00e+00 m 0 358 385 362 0 123 6.932 3.951 132.641 4 U 3.624e+03 0.00e+00 m 0 0 0 0 0 124 6.932 3.188 132.641 3 U 7.203e+03 0.00e+00 m 0 358 355 362 0 125 6.502 5.271 117.692 3 U 1.261e+03 0.00e+00 m 0 359 353 364 0 126 6.502 4.810 117.692 4 U 1.161e+03 0.00e+00 m 0 0 0 0 0 127 6.502 4.524 117.692 3 U 1.019e+03 0.00e+00 m 0 359 301 364 0 128 6.502 4.097 117.692 3 U 8.800e+02 0.00e+00 m 0 359 557 364 0 129 6.502 3.188 117.692 3 U 8.800e+02 0.00e+00 m 0 359 355 364 0 130 6.932 2.275 132.641 3 U 9.225e+03 0.00e+00 m 0 358 356 362 0 131 6.932 2.018 132.641 4 U 2.442e+03 0.00e+00 m 0 0 0 0 0 132 6.932 1.843 132.641 4 U 4.220e+03 0.00e+00 m 0 0 0 0 0 133 6.932 1.673 132.641 3 U 4.283e+03 0.00e+00 m 0 358 102 362 0 134 6.932 1.346 132.641 3 U 3.522e+03 0.00e+00 m 0 358 303 362 0 135 6.932 1.130 132.641 3 U 1.512e+03 0.00e+00 m 0 358 304 362 0 136 6.932 0.873 132.641 3 U 1.049e+04 0.00e+00 m 0 358 107 362 0 137 6.932 0.359 132.641 3 U 4.328e+03 0.00e+00 m 0 358 491 362 0 138 6.502 2.269 117.692 3 U 1.377e+03 0.00e+00 m 0 359 356 364 0 139 6.502 2.018 117.692 3 U 2.586e+03 0.00e+00 m 0 359 560 364 0 140 6.502 1.802 117.692 3 U 2.586e+03 0.00e+00 m 0 359 311 364 0 141 6.502 1.632 117.692 3 U 3.658e+03 0.00e+00 m 0 359 563 364 0 142 6.502 1.358 117.692 3 U 5.343e+03 0.00e+00 m 0 359 303 364 0 143 6.502 1.136 117.692 3 U 3.406e+03 0.00e+00 m 0 359 304 364 0 144 6.502 0.885 117.692 3 U 8.930e+03 0.00e+00 m 0 359 107 364 0 145 6.502 0.762 117.692 3 U 3.161e+03 0.00e+00 m 0 359 591 364 0 146 6.502 0.359 117.692 3 U 4.510e+03 0.00e+00 m 0 359 491 364 0 147 7.003 0.148 131.271 3 U 1.826e+03 0.00e+00 m 0 861 941 866 0 148 6.718 0.148 131.530 3 U 1.321e+03 0.00e+00 m 0 860 941 864 0 149 7.003 5.164 131.271 3 U 1.279e+03 0.00e+00 m 0 861 855 866 0 150 6.718 5.171 131.530 4 U 1.860e+03 0.00e+00 m 0 0 0 0 0 151 6.718 4.376 131.530 3 U 1.421e+03 0.00e+00 m 0 860 915 864 0 152 7.003 3.323 131.271 3 U 3.297e+03 0.00e+00 m 0 861 1324 866 0 153 7.003 2.969 131.271 3 U 1.800e+03 0.00e+00 m 0 861 857 866 0 154 7.003 2.738 131.271 3 U 1.826e+03 0.00e+00 m 0 861 858 866 0 155 7.003 2.602 131.271 3 U 2.490e+03 0.00e+00 m 0 861 1325 866 0 156 7.003 2.284 131.271 3 U 1.476e+03 0.00e+00 m 0 861 817 866 0 157 7.003 1.604 131.271 3 U 1.894e+03 0.00e+00 m 0 861 935 866 0 158 7.003 1.189 131.271 3 U 1.737e+03 0.00e+00 m 0 861 936 866 0 159 7.003 0.727 131.271 3 U 1.524e+03 0.00e+00 m 0 861 940 866 0 160 6.718 3.424 131.530 3 U 1.546e+03 0.00e+00 m 0 860 933 864 0 161 6.718 3.316 131.530 3 U 1.792e+03 0.00e+00 m 0 860 1324 864 0 162 7.003 3.431 131.271 3 U 1.755e+03 0.00e+00 m 0 861 933 866 0 163 6.718 2.976 131.530 3 U 2.703e+03 0.00e+00 m 0 860 857 864 0 164 6.718 2.740 131.530 3 U 3.851e+03 0.00e+00 m 0 860 858 864 0 165 6.718 2.609 131.530 3 U 2.663e+03 0.00e+00 m 0 860 1325 864 0 166 6.718 2.269 131.530 3 U 1.097e+03 0.00e+00 m 0 860 817 864 0 167 6.718 0.727 131.530 3 U 9.810e+02 0.00e+00 m 0 860 940 864 0 168 6.718 1.182 131.530 3 U 1.566e+03 0.00e+00 m 0 860 936 864 0 169 6.718 1.291 131.530 3 U 8.460e+02 0.00e+00 m 0 860 958 864 0 170 6.936 4.919 131.077 4 U 2.334e+03 0.00e+00 m 0 0 0 0 0 171 6.936 4.469 131.077 3 U 7.612e+03 0.00e+00 m 0 1255 1250 1259 0 172 6.839 4.919 118.788 4 U 1.210e+03 0.00e+00 m 0 0 0 0 0 173 6.839 4.456 118.788 3 U 1.486e+03 0.00e+00 m 0 1256 1250 1261 0 174 6.936 3.344 131.077 3 U 9.248e+03 0.00e+00 m 0 1255 1254 1259 0 175 6.936 3.145 131.077 3 U 5.045e+03 0.00e+00 m 0 1255 1187 1259 0 176 6.936 3.012 131.077 3 U 3.297e+03 0.00e+00 m 0 1255 880 1259 0 177 6.936 1.926 131.077 4 U 1.524e+03 0.00e+00 m 0 0 0 0 0 178 6.936 1.290 131.077 3 U 1.200e+04 0.00e+00 m 0 1255 839 1259 0 179 6.936 0.382 131.077 3 U 1.928e+03 0.00e+00 m 0 1255 1208 1259 0 180 6.936 0.746 131.077 4 U 3.664e+03 0.00e+00 m 0 0 0 0 0 181 6.936 0.879 131.077 3 U 9.430e+03 0.00e+00 m 0 1255 840 1259 0 182 6.839 4.006 118.788 3 U 8.420e+02 0.00e+00 m 0 1256 888 1261 0 183 6.839 3.788 118.788 3 U 7.830e+02 0.00e+00 m 0 1256 889 1261 0 184 6.839 3.344 118.788 3 U 2.586e+03 0.00e+00 m 0 1256 1254 1261 0 185 6.839 3.118 118.788 3 U 2.144e+03 0.00e+00 m 0 1256 1187 1261 0 186 6.839 3.012 118.788 3 U 3.851e+03 0.00e+00 m 0 1256 969 1261 0 187 6.839 2.709 118.788 4 U 2.606e+03 0.00e+00 m 0 0 0 0 0 188 6.839 1.932 118.788 4 U 2.002e+03 0.00e+00 m 0 0 0 0 0 189 6.839 1.588 118.788 3 U 2.859e+03 0.00e+00 m 0 1256 967 1261 0 190 6.839 1.382 118.788 3 U 5.825e+03 0.00e+00 m 0 1256 1207 1261 0 191 6.839 0.886 118.788 3 U 5.905e+03 0.00e+00 m 0 1256 840 1261 0 192 6.839 0.753 118.788 4 U 1.755e+03 0.00e+00 m 0 0 0 0 0 193 6.839 0.382 118.788 3 U 3.221e+03 0.00e+00 m 0 1256 1208 1261 0 195 6.936 2.708 131.077 3 U 1.239e+03 0.00e+00 m 0 1255 858 1259 0 196 6.993 3.328 117.719 3 U 4.845e+03 0.00e+00 m 0 1330 1324 1329 0 197 7.295 2.837 137.879 3 U 1.087e+03 0.00e+00 m 0 1333 186 1332 0 198 6.993 2.615 117.719 3 U 3.149e+03 0.00e+00 m 0 1330 1325 1329 0 199 6.993 2.267 117.719 3 U 2.167e+03 0.00e+00 m 0 1330 817 1329 0 200 6.993 1.629 117.719 4 U 1.431e+03 0.00e+00 m 0 0 0 0 0 201 6.993 0.703 117.719 3 U 1.321e+04 0.00e+00 m 0 1330 1352 1329 0 202 6.993 4.824 117.719 3 U 1.180e+03 0.00e+00 m 0 1330 815 1329 0 203 6.993 5.639 117.719 3 U 1.490e+03 0.00e+00 m 0 1330 1322 1329 0 204 7.295 3.104 137.879 3 U 1.028e+03 0.00e+00 m 0 1333 185 1332 0 205 7.295 0.703 137.879 3 U 2.386e+03 0.00e+00 m 0 1333 1352 1332 0 206 7.295 1.066 137.879 3 U 1.494e+03 0.00e+00 m 0 1333 160 1332 0 207 7.295 4.579 137.879 4 U 4.164e+03 0.00e+00 m 0 0 0 0 0 208 7.295 4.831 137.879 3 U 5.069e+03 0.00e+00 m 0 1333 183 1332 0 209 7.295 5.135 137.879 3 U 3.794e+03 0.00e+00 m 0 1333 170 1332 0 210 7.295 5.647 137.879 3 U 9.770e+02 0.00e+00 m 0 1333 1322 1332 0 211 7.295 6.995 137.879 3 U 3.341e+03 0.00e+00 m 0 1333 1330 1332 0 212 7.295 7.450 137.879 4 U 7.044e+03 0.00e+00 m 0 0 0 0 0 213 7.179 8.075 131.926 3 U 1.123e+03 0.00e+00 m 0 1465 1458 1469 0 214 7.276 4.539 131.789 3 U 1.682e+03 0.00e+00 m 0 1466 1460 1471 0 215 7.179 4.539 131.926 3 U 2.904e+03 0.00e+00 m 0 1465 1460 1469 0 216 7.179 3.084 131.926 3 U 4.005e+03 0.00e+00 m 0 1465 1462 1469 0 217 7.179 2.989 131.926 3 U 3.999e+03 0.00e+00 m 0 1465 1463 1469 0 219 7.276 3.084 131.789 3 U 2.053e+03 0.00e+00 m 0 1466 1462 1471 0 220 7.276 2.995 131.789 3 U 1.974e+03 0.00e+00 m 0 1466 1463 1471 0 221 7.276 2.572 131.789 3 U 9.970e+02 0.00e+00 m 0 1466 1512 1471 0 222 7.276 2.043 131.789 3 U 7.490e+02 0.00e+00 m 0 1466 995 1471 0 223 7.276 1.656 131.789 4 U 8.610e+02 0.00e+00 m 0 0 0 0 0 224 7.276 0.882 131.789 4 U 6.520e+02 0.00e+00 m 0 0 0 0 0 225 7.276 0.715 131.789 4 U 1.373e+03 0.00e+00 m 0 0 0 0 0 226 7.179 2.572 131.926 3 U 3.270e+02 0.00e+00 m 0 1465 1512 1469 0 227 7.179 0.870 131.926 3 U 8.060e+02 0.00e+00 m 0 1465 1380 1469 0 228 7.179 0.715 131.926 4 U 9.850e+02 0.00e+00 m 0 0 0 0 0 229 7.179 2.037 131.926 3 U 6.520e+02 0.00e+00 m 0 1465 995 1469 0 230 7.179 1.864 131.926 3 U 9.810e+02 0.00e+00 m 0 1465 992 1469 0 231 7.276 1.864 131.789 3 U 9.060e+02 0.00e+00 m 0 1466 992 1471 0 232 7.179 1.465 131.926 4 U 6.800e+02 0.00e+00 m 0 0 0 0 0 233 7.179 2.263 131.926 3 U 5.400e+02 0.00e+00 m 0 1465 1379 1469 0 234 7.179 4.203 131.926 3 U 7.530e+02 0.00e+00 m 0 1465 1483 1469 0 235 6.784 4.417 118.329 3 U 1.395e+03 0.00e+00 m 0 1723 1717 1728 0 236 7.194 4.609 127.339 3 U 1.319e+03 0.00e+00 m 0 1901 1890 1896 0 237 7.194 3.209 127.339 3 U 4.624e+03 0.00e+00 m 0 1901 1894 1896 0 238 7.354 1.144 131.428 3 U 8.030e+02 0.00e+00 m 0 236 210 241 0