# Number of dimensions 3 #INAME 1 1H #INAME 2 1H #INAME 3 13C 1 4.491 4.482 55.974 1 U 2.294e+05 0.00e+00 m 0 4 4 3 0 2 4.491 2.097 55.974 1 U 2.952e+03 0.00e+00 m 0 4 6 3 0 3 4.491 1.995 55.974 1 U 2.221e+03 0.00e+00 m 0 4 7 3 0 4 4.491 2.594 55.974 1 U 1.245e+03 0.00e+00 m 0 4 10 3 0 5 4.491 2.542 55.974 1 U 1.957e+03 0.00e+00 m 0 4 11 3 0 6 2.106 4.482 32.803 1 U 8.490e+02 0.00e+00 m 0 6 4 5 0 7 2.106 2.097 32.803 1 U 1.063e+05 0.00e+00 m 0 6 6 5 0 8 2.106 1.995 32.803 1 U 9.384e+04 0.00e+00 m 0 6 7 5 0 9 2.106 2.594 32.803 1 U 5.616e+03 0.00e+00 m 0 6 10 5 0 10 2.106 2.542 32.803 1 U 8.305e+03 0.00e+00 m 0 6 11 5 0 11 2.004 4.482 32.803 1 U 7.720e+02 0.00e+00 m 0 7 4 5 0 12 2.004 2.097 32.803 1 U 1.014e+05 0.00e+00 m 0 7 6 5 0 13 2.004 1.995 32.803 1 U 1.085e+05 0.00e+00 m 0 7 7 5 0 14 2.004 2.594 32.803 1 U 4.766e+03 0.00e+00 m 0 7 10 5 0 15 2.004 2.542 32.803 1 U 5.511e+03 0.00e+00 m 0 7 11 5 0 16 2.603 4.482 32.462 1 U 5.630e+02 0.00e+00 m 0 10 4 9 0 17 2.603 2.097 32.462 2 U 1.316e+04 0.00e+00 m 0 142 139 140 0 18 2.603 1.995 32.462 1 U 9.994e+03 0.00e+00 m 0 10 7 9 0 19 2.603 2.594 32.462 1 U 1.345e+05 0.00e+00 m 0 10 10 9 0 20 2.603 2.542 32.462 1 U 1.582e+05 0.00e+00 m 0 10 11 9 0 21 2.551 4.482 32.462 1 U 6.280e+02 0.00e+00 m 0 11 4 9 0 22 2.551 2.097 32.462 1 U 1.046e+04 0.00e+00 m 0 11 6 9 0 23 2.551 1.995 32.462 1 U 8.487e+03 0.00e+00 m 0 11 7 9 0 24 2.551 2.594 32.462 1 U 1.274e+05 0.00e+00 m 0 11 10 9 0 25 2.551 2.542 32.462 1 U 1.256e+05 0.00e+00 m 0 11 11 9 0 26 4.310 4.301 52.927 1 U 1.815e+05 0.00e+00 m 0 22 22 21 0 27 4.310 1.377 52.927 1 U 8.907e+03 0.00e+00 m 0 22 23 21 0 28 1.386 4.301 60.732 1 U -7.669e+03 0.00e+00 m 0 23 22 24 0 29 1.386 1.377 60.732 1 U -6.756e+05 0.00e+00 m 0 23 23 24 0 30 4.648 4.639 54.704 1 U 1.391e+05 0.00e+00 m 0 32 32 31 0 31 4.648 2.684 54.704 1 U 7.782e+03 0.00e+00 m 0 32 36 31 0 32 2.693 4.639 41.692 1 U 2.988e+03 0.00e+00 m 0 36 32 33 0 33 2.693 2.684 41.692 1 U 1.112e+05 0.00e+00 m 0 36 36 33 0 34 4.335 4.326 61.613 1 U 1.376e+05 0.00e+00 m 0 42 42 41 0 35 4.335 4.321 61.613 1 U 1.376e+05 0.00e+00 m 0 42 42 41 0 36 4.335 1.174 61.613 1 U 7.976e+03 0.00e+00 m 0 42 45 41 0 37 4.330 4.326 28.595 1 U -1.503e+05 0.00e+00 m 0 44 44 43 0 38 4.330 4.321 28.595 1 U -1.503e+05 0.00e+00 m 0 44 44 43 0 39 4.330 1.174 28.595 1 U -1.552e+04 0.00e+00 m 0 44 45 43 0 40 1.183 4.326 63.231 1 U -2.429e+04 0.00e+00 m 0 45 44 47 0 41 1.183 4.321 63.231 1 U -2.429e+04 0.00e+00 m 0 45 44 47 0 42 1.183 1.174 63.231 1 U -8.751e+05 0.00e+00 m 0 45 45 47 0 43 3.918 3.909 45.500 1 U 6.026e+04 0.00e+00 m 0 56 56 54 0 44 4.437 4.428 57.175 1 U 3.190e+04 0.00e+00 m 0 62 62 61 0 45 4.437 1.913 57.175 1 U 5.937e+03 0.00e+00 m 0 62 66 61 0 46 4.437 2.187 57.175 1 U 3.777e+03 0.00e+00 m 0 62 70 61 0 47 1.922 4.428 30.934 1 U 3.590e+03 0.00e+00 m 0 66 62 63 0 48 1.922 1.913 30.934 1 U 8.882e+04 0.00e+00 m 0 66 66 63 0 49 1.922 2.187 30.934 1 U 1.181e+04 0.00e+00 m 0 66 70 63 0 50 2.196 4.428 36.688 1 U 4.391e+03 0.00e+00 m 0 70 62 67 0 51 2.196 1.913 36.688 1 U 1.691e+04 0.00e+00 m 0 70 66 67 0 52 2.196 2.187 36.688 1 U 1.409e+05 0.00e+00 m 0 70 70 67 0 53 4.486 4.477 60.585 1 U 1.613e+04 0.00e+00 m 0 76 76 75 0 54 4.486 1.873 60.585 1 U 3.669e+03 0.00e+00 m 0 76 78 75 0 55 4.486 0.294 60.585 1 U 3.618e+03 0.00e+00 m 0 76 79 75 0 56 4.486 0.491 60.585 1 U 9.740e+02 0.00e+00 m 0 76 80 75 0 57 1.882 4.477 34.225 1 U 3.024e+03 0.00e+00 m 0 78 76 77 0 58 1.882 1.873 34.225 1 U 2.548e+04 0.00e+00 m 0 78 78 77 0 59 1.882 0.294 34.225 1 U 5.768e+03 0.00e+00 m 0 78 79 77 0 60 1.882 0.491 34.225 1 U 4.897e+03 0.00e+00 m 0 78 80 77 0 61 0.303 4.477 63.555 1 U -6.443e+03 0.00e+00 m 0 79 76 81 0 62 0.303 1.873 63.555 1 U -9.180e+03 0.00e+00 m 0 79 78 81 0 63 0.303 0.294 63.555 1 U -1.900e+05 0.00e+00 m 0 79 79 81 0 64 0.303 0.491 63.555 1 U -1.595e+04 0.00e+00 m 0 79 80 81 0 65 0.500 4.477 60.965 1 U -2.542e+03 0.00e+00 m 0 80 76 85 0 66 0.500 1.873 60.965 1 U -5.889e+03 0.00e+00 m 0 80 78 85 0 67 0.500 0.294 60.965 1 U -1.285e+04 0.00e+00 m 0 80 79 85 0 68 0.500 0.491 60.965 1 U -9.294e+04 0.00e+00 m 0 80 80 85 0 69 6.216 6.207 54.043 1 U 6.516e+03 0.00e+00 m 0 94 94 93 0 70 6.216 2.384 54.043 1 U 7.620e+02 0.00e+00 m 0 94 96 93 0 71 6.216 2.238 54.043 1 U 1.327e+03 0.00e+00 m 0 94 97 93 0 72 6.216 2.134 54.043 1 U 3.908e+03 0.00e+00 m 0 94 102 93 0 73 2.393 6.207 32.920 1 U 9.770e+02 0.00e+00 m 0 96 94 95 0 74 2.393 2.384 32.920 1 U 2.304e+04 0.00e+00 m 0 96 96 95 0 75 2.393 2.238 32.920 1 U 1.582e+04 0.00e+00 m 0 96 97 95 0 76 2.393 2.134 32.920 1 U 8.430e+03 0.00e+00 m 0 96 102 95 0 77 2.247 6.207 32.920 1 U 9.070e+02 0.00e+00 m 0 97 94 95 0 78 2.247 2.384 32.920 1 U 1.176e+04 0.00e+00 m 0 97 96 95 0 79 2.247 2.238 32.920 1 U 2.073e+04 0.00e+00 m 0 97 97 95 0 80 2.247 2.134 32.920 1 U 8.623e+03 0.00e+00 m 0 97 102 95 0 81 2.143 6.207 34.422 1 U 1.826e+03 0.00e+00 m 0 102 94 99 0 82 2.143 2.384 34.422 1 U 5.254e+03 0.00e+00 m 0 102 96 99 0 83 2.143 2.238 34.422 1 U 5.174e+03 0.00e+00 m 0 102 97 99 0 84 2.143 2.134 34.422 1 U 1.691e+04 0.00e+00 m 0 102 102 99 0 85 5.018 5.010 57.405 1 U 5.841e+03 0.00e+00 m 0 112 112 111 0 86 5.018 3.081 57.405 1 U 2.383e+03 0.00e+00 m 0 112 114 111 0 87 5.018 2.936 57.405 1 U 1.339e+03 0.00e+00 m 0 112 115 111 0 88 3.090 5.010 41.543 1 U 8.730e+02 0.00e+00 m 0 114 112 113 0 89 3.090 3.081 41.543 1 U 4.260e+03 0.00e+00 m 0 114 114 113 0 90 3.090 2.936 41.543 1 U 3.169e+03 0.00e+00 m 0 114 115 113 0 91 2.945 5.010 41.543 1 U 1.229e+03 0.00e+00 m 0 115 112 113 0 92 2.945 3.081 41.543 1 U 3.333e+03 0.00e+00 m 0 115 114 113 0 93 2.945 2.936 41.543 1 U 2.282e+04 0.00e+00 m 0 115 115 113 0 94 5.829 5.820 53.841 1 U 8.067e+03 0.00e+00 m 0 135 135 134 0 95 5.829 2.113 53.841 1 U 3.462e+03 0.00e+00 m 0 135 139 134 0 96 5.829 2.583 53.841 1 U 1.610e+03 0.00e+00 m 0 135 142 134 0 97 2.122 5.820 35.950 1 U 2.403e+03 0.00e+00 m 0 139 135 136 0 98 2.122 2.113 35.950 1 U 3.004e+04 0.00e+00 m 0 139 139 136 0 99 2.122 2.583 35.950 1 U 3.959e+03 0.00e+00 m 0 139 142 136 0 100 2.592 5.820 32.480 1 U 1.536e+03 0.00e+00 m 0 142 135 140 0 101 2.592 2.113 32.480 1 U 9.794e+03 0.00e+00 m 0 142 139 140 0 102 2.592 2.583 32.480 1 U 1.542e+05 0.00e+00 m 0 142 142 140 0 103 5.137 5.128 53.844 1 U 1.261e+04 0.00e+00 m 0 153 153 152 0 104 5.137 2.062 53.844 1 U 2.490e+03 0.00e+00 m 0 153 155 152 0 105 5.137 1.841 53.844 1 U 1.271e+03 0.00e+00 m 0 153 156 152 0 106 5.137 1.652 53.844 1 U 2.451e+03 0.00e+00 m 0 153 165 152 0 107 5.137 2.979 53.844 1 U -7.290e+02 0.00e+00 m 0 153 169 152 0 108 2.071 5.128 37.335 1 U 1.219e+03 0.00e+00 m 0 155 153 154 0 109 2.071 2.062 37.335 1 U 1.248e+04 0.00e+00 m 0 155 155 154 0 110 2.071 1.841 37.335 1 U 9.316e+03 0.00e+00 m 0 155 156 154 0 111 2.071 1.652 37.335 1 U 5.335e+03 0.00e+00 m 0 155 165 154 0 112 2.071 2.979 37.335 1 U 7.810e+02 0.00e+00 m 0 155 169 154 0 113 1.849 5.128 37.335 1 U 1.688e+03 0.00e+00 m 0 156 153 154 0 114 1.849 2.062 37.335 1 U 1.025e+04 0.00e+00 m 0 156 155 154 0 115 1.849 1.841 37.335 1 U 2.140e+04 0.00e+00 m 0 156 156 154 0 117 1.849 2.979 37.335 1 U 6.880e+02 0.00e+00 m 0 156 169 154 0 118 2.988 5.128 42.191 1 U 4.730e+02 0.00e+00 m 0 169 153 166 0 119 2.988 2.062 42.191 1 U 3.088e+03 0.00e+00 m 0 169 155 166 0 120 2.988 1.841 42.191 2 U 6.363e+03 0.00e+00 m 0 1257 1245 1254 0 121 2.988 1.652 42.191 1 U 3.966e+04 0.00e+00 m 0 169 165 166 0 122 2.988 2.979 42.191 2 U 7.744e+05 0.00e+00 m 0 1257 1257 1254 0 123 3.885 4.279 51.254 1 U 3.520e+02 0.00e+00 m 0 190 179 177 0 124 3.885 1.643 51.254 1 U 3.108e+03 0.00e+00 m 0 190 183 177 0 125 3.885 2.039 51.254 1 U 3.840e+03 0.00e+00 m 0 190 187 177 0 126 3.885 3.876 51.254 1 U 1.618e+04 0.00e+00 m 0 190 190 177 0 127 4.279 4.279 62.813 1 U 1.463e+04 0.00e+00 m 0 179 179 178 0 128 4.279 1.643 62.813 1 U 1.570e+03 0.00e+00 m 0 179 183 178 0 129 4.279 2.039 62.813 1 U 2.944e+03 0.00e+00 m 0 179 187 178 0 130 4.279 3.876 62.813 1 U 5.460e+02 0.00e+00 m 0 179 190 178 0 131 1.652 4.279 32.300 1 U 1.401e+03 0.00e+00 m 0 183 179 180 0 132 1.652 1.643 32.300 1 U 8.339e+03 0.00e+00 m 0 183 183 180 0 133 1.652 2.039 32.300 1 U 8.703e+03 0.00e+00 m 0 183 187 180 0 134 1.652 3.876 32.300 1 U 1.307e+03 0.00e+00 m 0 183 190 180 0 135 2.039 4.279 27.300 1 U 1.928e+03 0.00e+00 m 0 187 179 184 0 136 2.039 1.643 27.300 1 U 4.840e+03 0.00e+00 m 0 187 183 184 0 137 2.039 2.039 27.300 1 U 5.296e+04 0.00e+00 m 0 187 187 184 0 138 2.039 3.876 27.300 1 U 4.902e+03 0.00e+00 m 0 187 190 184 0 139 4.238 4.229 59.347 1 U 5.688e+03 0.00e+00 m 0 195 195 194 0 140 4.238 3.129 59.347 1 U 6.190e+02 0.00e+00 m 0 195 197 194 0 141 4.238 2.553 59.347 1 U 8.420e+02 0.00e+00 m 0 195 198 194 0 142 3.138 4.229 39.769 1 U 6.250e+02 0.00e+00 m 0 197 195 196 0 143 3.138 3.129 39.769 1 U 7.442e+03 0.00e+00 m 0 197 197 196 0 144 3.138 2.553 39.769 1 U 2.096e+03 0.00e+00 m 0 197 198 196 0 145 2.562 4.229 39.769 1 U 1.131e+03 0.00e+00 m 0 198 195 196 0 146 2.562 3.129 39.769 1 U 2.498e+03 0.00e+00 m 0 198 197 196 0 147 2.562 2.553 39.769 1 U 6.130e+03 0.00e+00 m 0 198 198 196 0 148 4.352 4.343 58.868 1 U 1.171e+04 0.00e+00 m 0 218 218 217 0 149 4.352 1.729 58.868 1 U 1.222e+03 0.00e+00 m 0 218 220 217 0 150 4.352 0.944 58.868 1 U 2.634e+03 0.00e+00 m 0 218 221 217 0 151 4.352 1.317 58.868 1 U 1.456e+03 0.00e+00 m 0 218 227 217 0 152 4.352 1.092 58.868 1 U 5.410e+02 0.00e+00 m 0 218 228 217 0 153 4.352 0.815 58.868 1 U 1.854e+03 0.00e+00 m 0 218 230 217 0 154 1.738 4.343 38.954 1 U 7.880e+02 0.00e+00 m 0 220 218 219 0 155 1.738 1.729 38.954 1 U 9.521e+03 0.00e+00 m 0 220 220 219 0 156 1.738 0.944 38.954 1 U 3.410e+03 0.00e+00 m 0 220 221 219 0 157 1.738 1.317 38.954 1 U 2.300e+03 0.00e+00 m 0 220 227 219 0 158 1.738 1.092 38.954 1 U 1.123e+03 0.00e+00 m 0 220 228 219 0 159 1.738 0.815 38.954 1 U 1.982e+03 0.00e+00 m 0 220 230 219 0 160 0.953 4.343 59.671 1 U -5.736e+03 0.00e+00 m 0 221 218 222 0 161 0.953 1.729 59.671 1 U -1.189e+04 0.00e+00 m 0 221 220 222 0 162 0.953 0.944 59.671 1 U -1.820e+05 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0.00e+00 m 0 252 249 250 0 197 1.921 2.083 30.103 1 U 2.192e+04 0.00e+00 m 0 252 251 250 0 198 1.921 1.912 30.103 1 U 8.317e+04 0.00e+00 m 0 252 252 250 0 199 1.921 2.272 30.103 1 U 1.166e+04 0.00e+00 m 0 252 257 250 0 200 2.281 4.118 36.040 1 U 1.305e+03 0.00e+00 m 0 257 249 254 0 201 2.281 2.083 36.040 1 U 1.020e+04 0.00e+00 m 0 257 251 254 0 202 2.281 1.912 36.040 1 U 6.700e+03 0.00e+00 m 0 257 252 254 0 203 2.281 2.272 36.040 1 U 1.469e+05 0.00e+00 m 0 257 257 254 0 204 4.559 4.550 56.608 1 U 1.806e+04 0.00e+00 m 0 263 263 262 0 205 4.559 1.882 56.608 1 U 1.582e+03 0.00e+00 m 0 263 265 262 0 206 4.559 1.782 56.608 1 U 1.170e+03 0.00e+00 m 0 263 266 262 0 207 4.559 1.353 56.608 1 U 9.330e+02 0.00e+00 m 0 263 269 262 0 208 4.559 1.476 56.608 1 U 1.390e+02 0.00e+00 m 0 263 270 262 0 209 04 0.00e+00 m 0 700 709 698 0 900 1.487 5.127 32.161 1 U 7.453e+03 0.00e+00 m 0 700 697 698 0 901 1.584 5.132 32.161 1 U 8.021e+03 0.00e+00 m 0 699 697 698 0 902 2.199 1.786 41.498 1 U 4.898e+04 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2.394 4.085 36.691 1 U 1.247e+04 0.00e+00 m 0 1078 1072 1077 0 1188 3.272 3.276 38.956 1 U 1.554e+05 0.00e+00 m 0 1090 1090 1087 0 1189 3.272 4.214 38.956 1 U 1.709e+04 0.00e+00 m 0 1090 1086 1087 0 1190 1.881 1.452 41.868 1 U 7.362e+04 0.00e+00 m 0 1111 1112 1110 0 1191 1.881 0.792 41.868 2 U 3.481e+04 0.00e+00 m 0 1111 1117 1110 0 1192 1.881 3.881 41.868 1 U 1.427e+04 0.00e+00 m 0 1111 1109 1110 0 1193 0.789 1.447 25.887 1 U 2.426e+04 0.00e+00 m 0 1116 1112 1118 0 1194 0.789 1.880 25.887 2 U 3.436e+04 0.00e+00 m 0 1116 1115 1118 0 1195 0.789 3.886 25.887 1 U 1.212e+04 0.00e+00 m 0 1116 1109 1118 0 1196 1.448 1.452 41.868 1 U 1.185e+05 0.00e+00 m 0 1112 1112 1110 0 1197 1.448 1.880 41.868 1 U 7.881e+04 0.00e+00 m 0 1112 1111 1110 0 1198 1.448 0.798 41.868 1 U 4.178e+04 0.00e+00 m 0 1112 1116 1110 0 1199 1.448 3.886 41.868 1 U 1.677e+04 0.00e+00 m 0 1112 1109 1110 0 1200 1.876 1.880 26.984 1 U 1.487e+05 0.00e+00 m 0 1115 1115 1114 0 1201 1.876 3.886 26.984 1 U 6.708e+03 0.00e+00 m 0 1115 1109 1114 0 1202 1.876 1.447 26.984 1 U 1.268e+04 0.00e+00 m 0 1115 1112 1114 0 1203 1.876 0.798 26.984 2 U 2.465e+04 0.00e+00 m 0 1115 1117 1114 0 1204 0.794 0.798 23.237 1 U -2.781e+06 0.00e+00 m 0 1117 1117 1122 0 1205 0.794 1.447 23.237 1 U 2.629e+04 0.00e+00 m 0 1117 1112 1122 0 1206 0.794 1.880 23.237 1 U 4.981e+04 0.00e+00 m 0 1117 1115 1122 0 1207 0.794 3.886 23.237 1 U 5.380e+04 0.00e+00 m 0 1117 1109 1122 0 1212 3.987 2.055 59.143 1 U 2.439e+04 0.00e+00 m 0 1131 1134 1130 0 1213 2.242 2.246 36.502 1 U 3.610e+05 0.00e+00 m 0 1138 1138 1136 0 1214 2.381 2.385 36.502 1 U 3.846e+05 0.00e+00 m 0 1137 1137 1136 0 1217 2.242 2.121 36.502 1 U 8.253e+04 0.00e+00 m 0 0 0 0 0 1218 2.381 2.246 36.502 1 U 2.952e+05 0.00e+00 m 0 0 0 0 0 1219 2.381 2.121 36.502 1 U 7.626e+04 0.00e+00 m 0 0 0 0 0 1220 2.242 2.385 36.502 1 U 3.105e+05 0.00e+00 m 0 0 0 0 0 1221 2.381 3.995 36.502 1 U 7.817e+03 0.00e+00 m 0 1137 1131 1136 0 1222 2.242 3.991 36.502 1 U 5.712e+03 0.00e+00 m 0 1138 1131 1136 0 1223 2.973 4.203 42.340 1 U -5.174e+03 0.00e+00 m 0 1161 1145 1158 0 1238 1.525 1.529 25.366 1 U 4.211e+05 0.00e+00 m 0 1151 1151 1150 0 1240 1.525 1.440 25.366 1 U 3.076e+05 0.00e+00 m 0 1151 1152 1150 0 1241 1.436 1.533 25.314 1 U 2.607e+05 0.00e+00 m 0 1152 1151 1150 0 1245 1.436 1.646 25.314 1 U 1.043e+05 0.00e+00 m 0 1152 1157 1150 0 1246 1.525 1.650 25.366 1 U 1.211e+05 0.00e+00 m 0 1151 1157 1150 0 1247 1.525 2.964 25.366 1 U 3.249e+03 0.00e+00 m 0 1151 1161 1150 0 1248 1.436 2.969 25.314 1 U 6.098e+03 0.00e+00 m 0 1152 1161 1150 0 1249 1.436 4.199 25.314 1 U 1.147e+04 0.00e+00 m 0 1152 1145 1150 0 1250 1.525 4.199 25.366 1 U 9.532e+03 0.00e+00 m 0 1151 1145 1150 0 1251 1.646 1.650 29.061 2 U 2.756e+06 0.00e+00 m 0 1157 1157 1154 0 1252 1.646 1.823 29.061 2 U 4.113e+04 0.00e+00 m 0 1157 1149 1154 0 1253 1.646 2.973 29.061 1 U 3.331e+04 0.00e+00 m 0 1157 1161 1154 0 1254 1.646 4.195 29.061 1 U 1.125e+04 0.00e+00 m 0 1157 1145 1154 0 1255 1.646 1.525 29.061 1 U 2.052e+05 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55.457 1 U 2.904e+04 0.00e+00 m 0 0 0 0 0 1360 2.915 2.802 37.506 1 U 1.353e+05 0.00e+00 m 0 775 776 774 0 1361 2.798 2.922 37.508 1 U 1.269e+05 0.00e+00 m 0 776 775 774 0 1362 2.798 4.429 37.508 1 U 1.952e+04 0.00e+00 m 0 0 0 0 0 136