# Number of dimensions 3 #INAME 1 1H #INAME 2 1H #INAME 3 13C 2 8.291 8.291 141.656 1 U 6.808e+04 0.00e+00 m 0 1276 1276 1273 0 3 8.349 8.349 139.998 1 U 5.470e+04 0.00e+00 m 0 1162 1162 1159 0 4 8.063 8.063 138.533 4 U 7.853e+04 0.00e+00 m 0 0 0 0 0 5 8.349 8.349 137.624 4 U 5.206e+03 0.00e+00 m 0 0 0 0 0 6 8.161 8.161 137.628 4 U 8.093e+05 0.00e+00 m 0 0 0 0 0 7 8.230 8.230 137.528 4 U 2.781e+05 0.00e+00 m 0 0 0 0 0 8 8.484 8.486 136.788 4 U 1.013e+05 0.00e+00 m 0 0 0 0 0 11 7.112 7.114 133.306 1 U 4.221e+05 0.00e+00 m 0 1512 1512 1516 0 12 7.064 7.064 133.299 4 U 4.422e+05 0.00e+00 m 0 0 0 0 0 13 7.065 7.065 132.940 4 U 1.910e+05 0.00e+00 m 0 0 0 0 0 14 7.155 7.155 132.490 4 U 8.047e+04 0.00e+00 m 0 0 0 0 0 15 7.075 7.075 132.295 1 U 6.335e+04 0.00e+00 m 0 1003 1003 1007 0 16 7.157 7.157 132.079 4 U 1.140e+05 0.00e+00 m 0 0 0 0 0 17 7.297 7.297 131.813 4 U 7.126e+04 0.00e+00 m 0 0 0 0 0 18 7.566 7.566 131.745 1 U 1.048e+05 0.00e+00 m 0 1172 1172 1176 0 20 7.294 7.294 131.044 4 U 6.154e+04 0.00e+00 m 0 0 0 0 0 21 6.724 6.724 130.647 1 U 3.822e+04 0.00e+00 m 0 1004 1004 1009 0 22 7.283 7.283 130.033 4 U 6.781e+04 0.00e+00 m 0 0 0 0 0 23 6.525 6.525 129.625 1 U 6.799e+04 0.00e+00 m 0 1173 1173 1178 0 24 6.945 6.945 120.575 4 U 5.270e+04 0.00e+00 m 0 0 0 0 0 25 7.249 7.249 120.298 4 U 2.170e+05 0.00e+00 m 0 0 0 0 0 26 7.112 7.112 120.181 4 U 4.559e+05 0.00e+00 m 0 0 0 0 0 27 7.056 7.056 120.135 4 U 5.672e+05 0.00e+00 m 0 0 0 0 0 29 7.056 7.056 119.677 4 U 4.304e+05 0.00e+00 m 0 0 0 0 0 30 6.806 6.806 118.729 4 U 1.733e+05 0.00e+00 m 0 0 0 0 0 33 6.695 6.695 118.279 1 U 1.591e+05 0.00e+00 m 0 981 981 986 0 36 7.113 7.113 119.726 4 U 2.709e+05 0.00e+00 m 0 0 0 0 0 38 6.943 6.943 120.175 4 U 5.608e+04 0.00e+00 m 0 0 0 0 0 39 7.467 7.467 130.299 4 U 3.454e+04 0.00e+00 m 0 0 0 0 0 40 6.198 6.198 128.105 1 U 1.772e+04 0.00e+00 m 0 1181 1181 1180 0 41 6.197 6.197 127.654 4 U 1.668e+04 0.00e+00 m 0 0 0 0 0 42 8.291 7.563 141.656 3 U 2.795e+03 0.00e+00 m 0 1276 0 1273 0 43 8.291 6.543 141.656 1 U 1.421e+03 0.00e+00 m 0 1276 1173 1273 0 44 8.291 1.416 141.656 4 U 3.698e+03 0.00e+00 m 0 1276 918 1273 0 45 8.291 0.722 141.656 4 U 8.970e+02 0.00e+00 m 0 1276 1369 1273 0 46 8.291 0.609 141.656 4 U 1.608e+03 0.00e+00 m 0 1276 1368 1273 0 47 8.349 6.197 139.998 4 U 6.800e+02 0.00e+00 m 0 1162 1181 1159 0 48 8.349 5.878 139.998 4 U 5.530e+02 0.00e+00 m 0 1162 1012 1159 0 50 8.349 4.089 139.998 1 U 6.550e+02 0.00e+00 m 0 0 0 0 0 51 8.349 3.212 139.998 4 U 1.121e+03 0.00e+00 m 0 0 0 0 0 52 8.349 2.926 139.998 2 U 2.337e+03 0.00e+00 m 0 1162 0 1159 0 53 8.349 2.715 139.998 4 U 9.130e+02 0.00e+00 m 0 0 0 0 0 54 8.349 1.868 139.998 4 U 1.277e+03 0.00e+00 m 0 1162 1092 1159 0 55 8.063 3.903 138.533 4 U 1.265e+03 0.00e+00 m 0 0 0 0 0 56 8.063 3.785 138.533 4 U 1.905e+03 0.00e+00 m 0 0 0 0 0 57 8.486 5.015 136.788 4 U 8.150e+02 0.00e+00 m 0 0 0 0 0 61 7.030 7.033 133.344 1 U 1.666e+05 0.00e+00 m 0 980 980 984 0 65 7.030 4.717 133.344 1 U 1.656e+03 0.00e+00 m 0 980 975 984 0 67 7.064 4.540 133.299 4 U 3.213e+03 0.00e+00 m 0 0 0 0 0 74 7.112 6.795 133.306 1 U 2.465e+04 0.00e+00 m 0 1512 1513 1516 0 75 7.112 8.175 133.306 1 U 1.130e+03 0.00e+00 m 0 1512 1528 1516 0 76 7.112 4.594 133.306 1 U 3.313e+03 0.00e+00 m 0 1512 1507 1516 0 77 7.112 4.238 133.306 4 U 1.157e+03 0.00e+00 m 0 0 0 0 0 78 7.112 3.046 133.306 1 U 8.476e+03 0.00e+00 m 0 1512 1510 1516 0 79 7.112 2.388 133.306 3 U 7.030e+02 0.00e+00 m 0 1512 1415 1516 0 80 7.112 2.006 133.306 1 U 1.508e+03 0.00e+00 m 0 1512 1575 1516 0 81 7.112 1.420 133.306 4 U 1.092e+03 0.00e+00 m 0 0 0 0 0 82 7.112 0.972 133.306 3 U 8.450e+02 0.00e+00 m 0 1512 1463 1516 0 83 7.064 3.632 133.299 4 U 1.295e+03 0.00e+00 m 0 0 0 0 0 84 7.064 2.888 133.299 4 U 6.130e+03 0.00e+00 m 0 0 0 0 0 85 7.030 3.955 133.344 1 U 1.454e+03 0.00e+00 m 0 980 811 984 0 86 7.030 3.645 133.344 1 U 3.028e+03 0.00e+00 m 0 980 812 984 0 88 7.030 2.921 133.344 2 U 5.897e+03 0.00e+00 m 0 980 0 984 0 89 7.030 2.559 133.344 1 U 4.777e+03 0.00e+00 m 0 980 978 984 0 90 7.030 1.584 133.344 1 U 2.161e+03 0.00e+00 m 0 980 859 984 0 91 7.030 1.433 133.344 3 U 1.891e+03 0.00e+00 m 0 980 860 984 0 92 7.030 1.248 133.344 2 U 1.299e+03 0.00e+00 m 0 980 762 984 0 93 7.030 0.596 133.344 3 U 1.508e+03 0.00e+00 m 0 980 766 984 0 94 7.030 0.886 133.344 1 U 1.019e+03 0.00e+00 m 0 980 761 984 0 95 7.030 4.113 133.344 4 U 6.170e+02 0.00e+00 m 0 0 0 0 0 98 7.030 1.973 133.344 1 U 4.820e+02 0.00e+00 m 0 980 788 984 0 99 7.030 6.715 133.344 1 U 2.259e+04 0.00e+00 m 0 980 981 984 0 100 7.030 8.338 133.344 1 U 1.546e+03 0.00e+00 m 0 980 973 984 0 101 7.075 6.747 132.295 1 U 9.214e+03 0.00e+00 m 0 1003 1004 1007 0 102 7.075 5.898 132.295 1 U 8.790e+02 0.00e+00 m 0 1003 1012 1007 0 103 7.075 5.042 132.295 4 U 8.660e+02 0.00e+00 m 0 0 0 0 0 104 7.075 4.718 132.295 1 U 1.339e+03 0.00e+00 m 0 1003 998 1007 0 105 7.075 3.253 132.295 4 U 9.060e+02 0.00e+00 m 0 0 0 0 0 106 7.075 3.091 132.295 1 U 3.863e+03 0.00e+00 m 0 1003 1001 1007 0 107 7.075 2.898 132.295 2 U 2.320e+03 0.00e+00 m 0 1003 1078 1007 0 108 7.075 2.721 132.295 2 U 2.366e+03 0.00e+00 m 0 1003 1077 1007 0 109 7.075 2.559 132.295 2 U 3.715e+03 0.00e+00 m 0 1003 1000 1007 0 110 7.075 1.870 132.295 1 U 7.430e+02 0.00e+00 m 0 1003 1092 1007 0 111 7.075 1.318 132.295 3 U 8.000e+02 0.00e+00 m 0 1003 0 1007 0 112 7.075 1.002 132.295 3 U 1.478e+03 0.00e+00 m 0 1003 1091 1007 0 113 7.075 0.275 132.295 1 U 3.834e+03 0.00e+00 m 0 1003 1096 1007 0 114 7.075 0.940 132.295 2 U 9.620e+02 0.00e+00 m 0 1003 0 1007 0 115 7.075 8.546 132.295 1 U 1.538e+03 0.00e+00 m 0 1003 996 1007 0 116 7.075 8.748 132.295 2 U 1.381e+03 0.00e+00 m 0 1003 1073 1007 0 117 7.157 7.290 132.079 4 U 3.904e+04 0.00e+00 m 0 0 0 0 0 118 7.157 4.426 132.079 4 U 1.584e+03 0.00e+00 m 0 0 0 0 0 119 7.157 4.272 132.079 4 U 8.890e+02 0.00e+00 m 0 0 0 0 0 120 7.157 3.658 132.079 4 U 8.210e+02 0.00e+00 m 0 0 0 0 0 121 7.157 3.569 132.079 4 U 9.430e+02 0.00e+00 m 0 0 0 0 0 122 7.157 3.051 132.079 4 U 5.278e+03 0.00e+00 m 0 0 0 0 0 123 7.157 2.321 132.079 4 U 7.980e+02 0.00e+00 m 0 0 0 0 0 124 7.157 1.986 132.079 4 U 6.760e+02 0.00e+00 m 0 0 0 0 0 125 7.157 0.936 132.079 4 U 1.564e+03 0.00e+00 m 0 0 0 0 0 126 7.297 6.743 131.813 4 U 7.920e+02 0.00e+00 m 0 0 0 0 0 127 7.297 4.261 131.813 4 U 1.221e+03 0.00e+00 m 0 0 0 0 0 128 7.297 3.046 131.813 4 U 1.510e+03 0.00e+00 m 0 0 0 0 0 129 7.297 2.311 131.813 4 U 8.550e+02 0.00e+00 m 0 0 0 0 0 130 7.566 7.362 131.745 4 U 3.828e+03 0.00e+00 m 0 0 0 0 0 131 7.566 6.550 131.745 1 U 1.407e+04 0.00e+00 m 0 1172 1173 1176 0 132 7.566 6.210 131.745 1 U 8.700e+02 0.00e+00 m 0 1172 1181 1176 0 133 7.566 4.979 131.745 1 U 9.000e+02 0.00e+00 m 0 1172 885 1176 0 134 7.566 3.805 131.745 1 U 9.440e+02 0.00e+00 m 0 1172 1111 1176 0 135 7.566 8.293 131.745 1 U 2.360e+03 0.00e+00 m 0 1172 1276 1176 0 136 7.566 2.758 131.745 1 U 1.059e+03 0.00e+00 m 0 1172 888 1176 0 137 7.566 1.661 131.745 1 U 7.660e+02 0.00e+00 m 0 1172 1117 1176 0 138 7.566 1.449 131.745 4 U 7.590e+02 0.00e+00 m 0 0 0 0 0 139 7.566 0.930 131.745 3 U 1.837e+03 0.00e+00 m 0 1172 1095 1176 0 140 7.566 0.724 131.745 4 U 1.137e+03 0.00e+00 m 0 0 0 0 0 141 7.566 0.272 131.745 1 U 1.886e+03 0.00e+00 m 0 1172 1096 1176 0 142 7.294 4.272 131.044 4 U 8.470e+02 0.00e+00 m 0 0 0 0 0 143 7.294 3.222 131.044 4 U 5.800e+02 0.00e+00 m 0 0 0 0 0 144 7.294 2.862 131.044 4 U 5.290e+02 0.00e+00 m 0 0 0 0 0 145 7.294 2.326 131.044 4 U 6.900e+02 0.00e+00 m 0 0 0 0 0 146 6.724 6.877 130.647 4 U 3.225e+03 0.00e+00 m 0 0 0 0 0 147 6.724 7.076 130.647 1 U 8.703e+03 0.00e+00 m 0 1004 1003 1009 0 148 6.724 7.213 130.647 1 U 2.190e+03 0.00e+00 m 0 1004 1087 1009 0 149 6.724 7.321 130.647 4 U 1.433e+03 0.00e+00 m 0 0 0 0 0 150 6.724 5.897 130.647 1 U 6.339e+03 0.00e+00 m 0 1004 1012 1009 0 151 6.724 3.078 130.647 1 U 7.980e+02 0.00e+00 m 0 1004 1001 1009 0 152 6.724 2.925 130.647 1 U 2.582e+03 0.00e+00 m 0 1004 887 1009 0 153 6.724 2.760 130.647 2 U 2.224e+03 0.00e+00 m 0 1004 888 1009 0 154 6.724 2.557 130.647 1 U 1.409e+03 0.00e+00 m 0 1004 1152 1009 0 155 6.724 3.167 130.647 3 U 5.930e+02 0.00e+00 m 0 1004 0 1009 0 156 6.724 1.333 130.647 3 U 1.259e+03 0.00e+00 m 0 1004 0 1009 0 157 6.724 0.929 130.647 3 U 1.761e+03 0.00e+00 m 0 1004 1095 1009 0 158 6.724 0.279 130.647 1 U 1.840e+03 0.00e+00 m 0 1004 1096 1009 0 159 7.467 0.902 130.299 4 U 1.437e+03 0.00e+00 m 0 0 0 0 0 160 7.467 0.278 130.299 4 U 1.554e+03 0.00e+00 m 0 0 0 0 0 161 7.467 0.242 130.299 4 U 1.367e+03 0.00e+00 m 0 0 0 0 0 162 7.283 0.507 130.033 4 U 4.190e+02 0.00e+00 m 0 0 0 0 0 163 6.525 6.422 129.625 4 U 6.098e+03 0.00e+00 m 0 0 0 0 0 164 6.525 6.216 129.625 1 U 2.275e+03 0.00e+00 m 0 1173 1181 1178 0 165 6.525 6.665 129.625 4 U 4.949e+03 0.00e+00 m 0 0 0 0 0 166 6.525 7.231 129.625 1 U 2.482e+03 0.00e+00 m 0 1173 0 1178 0 167 6.525 7.566 129.625 3 U 1.337e+04 0.00e+00 m 0 1173 0 1178 0 168 6.525 7.464 129.625 4 U 1.693e+03 0.00e+00 m 0 0 0 0 0 169 6.525 8.300 129.625 3 U 1.425e+03 0.00e+00 m 0 1173 0 1178 0 170 6.525 3.805 129.625 1 U 6.443e+03 0.00e+00 m 0 1173 1111 1178 0 171 6.525 3.081 129.625 4 U 4.840e+03 0.00e+00 m 0 0 0 0 0 172 6.525 0.924 129.625 1 U 7.830e+02 0.00e+00 m 0 1173 1095 1178 0 173 6.198 6.536 128.105 1 U 1.826e+03 0.00e+00 m 0 1181 1173 1180 0 174 6.198 6.711 128.105 3 U 5.880e+02 0.00e+00 m 0 1181 1004 1180 0 175 6.198 7.042 128.105 4 U 1.032e+03 0.00e+00 m 0 0 0 0 0 176 6.198 7.566 128.105 1 U 1.055e+03 0.00e+00 m 0 1181 1172 1180 0 177 6.198 7.864 128.105 4 U 9.210e+02 0.00e+00 m 0 0 0 0 0 179 6.198 2.931 128.105 3 U 1.817e+03 0.00e+00 m 0 1181 887 1180 0 180 6.198 2.773 128.105 1 U 1.456e+03 0.00e+00 m 0 1181 888 1180 0 181 6.198 2.527 128.105 4 U 6.350e+02 0.00e+00 m 0 0 0 0 0 182 6.198 0.272 128.105 1 U 1.353e+03 0.00e+00 m 0 1181 1096 1180 0 184 6.198 1.880 128.105 1 U 6.250e+02 0.00e+00 m 0 1181 1092 1180 0 185 5.880 5.891 128.392 1 U 1.083e+04 0.00e+00 m 0 1012 1012 1011 0 186 5.880 6.749 128.392 1 U 2.526e+03 0.00e+00 m 0 1012 1004 1011 0 187 5.880 2.931 128.392 2 U 7.160e+02 0.00e+00 m 0 1012 887 1011 0 188 5.880 2.552 128.392 1 U 5.780e+02 0.00e+00 m 0 1012 1152 1011 0 189 6.945 4.183 120.575 4 U 1.968e+03 0.00e+00 m 0 0 0 0 0 190 6.945 4.069 120.575 4 U 3.104e+03 0.00e+00 m 0 0 0 0 0 191 6.945 3.289 120.575 4 U 2.164e+03 0.00e+00 m 0 0 0 0 0 192 6.945 2.679 120.575 4 U 1.043e+03 0.00e+00 m 0 0 0 0 0 193 7.287 3.213 143.027 4 U 2.835e+03 0.00e+00 m 0 0 0 0 0 194 7.220 3.213 143.015 4 U 2.891e+03 0.00e+00 m 0 0 0 0 0 196 7.249 3.292 120.090 4 U 1.490e+03 0.00e+00 m 0 0 0 0 0 197 7.249 3.170 120.132 4 U 1.516e+03 0.00e+00 m 0 0 0 0 0 198 7.249 7.247 120.090 4 U 2.672e+05 0.00e+00 m 0 0 0 0 0 199 7.249 7.109 120.090 4 U 1.600e+04 0.00e+00 m 0 0 0 0 0 200 7.112 3.777 120.181 4 U 2.005e+03 0.00e+00 m 0 0 0 0 0 201 7.112 3.110 120.181 4 U 3.193e+03 0.00e+00 m 0 0 0 0 0 202 7.112 2.964 120.181 4 U 2.388e+03 0.00e+00 m 0 0 0 0 0 203 7.112 4.630 120.181 4 U 1.048e+03 0.00e+00 m 0 0 0 0 0 204 7.056 6.215 120.135 4 U 2.417e+03 0.00e+00 m 0 0 0 0 0 205 7.056 4.638 120.135 4 U 1.562e+03 0.00e+00 m 0 0 0 0 0 206 7.056 3.801 120.135 4 U 8.550e+02 0.00e+00 m 0 0 0 0 0 207 7.056 3.053 120.135 4 U 3.209e+03 0.00e+00 m 0 0 0 0 0 208 6.943 4.183 120.175 4 U 2.045e+03 0.00e+00 m 0 0 0 0 0 210 6.943 4.102 120.175 4 U 2.831e+03 0.00e+00 m 0 0 0 0 0 211 6.943 3.785 120.175 4 U 6.690e+02 0.00e+00 m 0 0 0 0 0 212 6.943 3.289 120.175 4 U 1.592e+03 0.00e+00 m 0 0 0 0 0 213 6.943 2.687 120.175 4 U 1.468e+03 0.00e+00 m 0 0 0 0 0 214 7.112 1.867 120.181 4 U 1.423e+03 0.00e+00 m 0 0 0 0 0 215 7.112 1.686 120.181 4 U 1.510e+03 0.00e+00 m 0 0 0 0 0 216 7.112 1.620 120.181 4 U 1.285e+03 0.00e+00 m 0 0 0 0 0 217 7.112 1.493 120.181 4 U 9.880e+02 0.00e+00 m 0 0 0 0 0 218 6.695 7.037 118.279 1 U 2.243e+04 0.00e+00 m 0 981 980 986 0 219 6.695 3.948 118.279 1 U 1.897e+03 0.00e+00 m 0 981 811 986 0 220 6.695 3.636 118.279 1 U 1.672e+03 0.00e+00 m 0 981 812 986 0 221 6.695 2.993 118.279 1 U 2.566e+03 0.00e+00 m 0 981 868 986 0 222 6.695 2.948 118.279 2 U 2.113e+03 0.00e+00 m 0 981 867 986 0 223 6.695 1.577 118.279 1 U 1.210e+03 0.00e+00 m 0 981 859 986 0 224 6.695 1.421 118.279 3 U 1.775e+03 0.00e+00 m 0 981 860 986 0 225 6.695 1.277 118.279 1 U 8.620e+02 0.00e+00 m 0 981 863 986 0 226 6.695 1.160 118.279 1 U 5.990e+02 0.00e+00 m 0 981 864 986 0 227 6.695 0.918 118.279 4 U 1.012e+03 0.00e+00 m 0 0 0 0 0 228 6.695 0.605 118.279 1 U 2.534e+03 0.00e+00 m 0 981 766 986 0 229 6.787 6.787 118.325 1 U 5.003e+05 0.00e+00 m 0 1513 1513 1518 0 230 6.787 7.117 118.325 3 U 3.472e+04 0.00e+00 m 0 1513 1512 1518 0 231 6.787 5.807 118.325 4 U 6.880e+02 0.00e+00 m 0 0 0 0 0 232 6.787 4.518 118.325 4 U 6.380e+02 0.00e+00 m 0 0 0 0 0 233 6.787 3.862 118.325 4 U 7.620e+02 0.00e+00 m 0 0 0 0 0 234 6.787 3.666 118.325 4 U 8.860e+02 0.00e+00 m 0 0 0 0 0 235 6.787 3.043 118.325 3 U 1.164e+03 0.00e+00 m 0 1513 1509 1518 0 236 6.787 2.371 118.325 4 U 7.820e+02 0.00e+00 m 0 0 0 0 0 237 6.787 2.023 118.325 3 U 1.343e+03 0.00e+00 m 0 1513 1575 1518 0 238 6.787 1.448 118.325 3 U 1.417e+03 0.00e+00 m 0 1513 1587 1518 0 239 6.787 0.972 118.325 3 U 6.920e+02 0.00e+00 m 0 1513 1463 1518 0 240 6.787 0.391 118.325 4 U 6.270e+02 0.00e+00 m 0 0 0 0 0 241 6.943 8.744 120.175 4 U 9.680e+02 0.00e+00 m 0 0 0 0 0 242 7.065 6.767 132.940 4 U 1.277e+04 0.00e+00 m 0 0 0 0 0 243 7.065 8.506 132.940 4 U 1.160e+03 0.00e+00 m 0 0 0 0 0 244 7.065 8.756 132.940 4 U 8.150e+02 0.00e+00 m 0 0 0 0 0 245 7.065 4.535 132.940 4 U 9.770e+02 0.00e+00 m 0 0 0 0 0 246 7.065 4.669 132.940 4 U 7.420e+02 0.00e+00 m 0 0 0 0 0 247 7.065 4.953 132.940 4 U 8.740e+02 0.00e+00 m 0 0 0 0 0 248 7.065 3.051 132.940 4 U 3.726e+03 0.00e+00 m 0 0 0 0 0 249 7.065 2.562 132.940 4 U 2.803e+03 0.00e+00 m 0 0 0 0 0 250 7.065 2.893 132.940 4 U 3.919e+03 0.00e+00 m 0 0 0 0 0 251 7.065 0.263 132.940 4 U 1.780e+03 0.00e+00 m 0 0 0 0 0 255 5.880 2.786 128.392 3 U 6.240e+02 0.00e+00 m 0 1012 888 1011 0 256 6.525 0.280 129.625 1 U 7.000e+02 0.00e+00 m 0 1173 1096 1178 0 257 6.525 2.937 129.625 3 U 9.260e+02 0.00e+00 m 0 1173 887 1178 0