dop 18117 1dop C18 1 0.083 1.543 3.058 0.1436 -0.3808 -0.2868 1dop H31 2 0.096 1.638 3.006 1.6598 -0.5587 -0.2857 1dop H32 3 0.019 1.476 3.001 -0.3106 0.1499 -0.4038 1dop H33 4 0.183 1.501 3.072 0.7641 0.7225 -1.2516 1dop C17 5 0.007 1.561 3.188 0.2363 -0.7809 -0.1210 1dop H29 6 0.039 1.651 3.242 1.4289 -0.2274 -1.6711 1dop H30 7 -0.095 1.588 3.159 0.4805 -0.5161 -0.7570 1dop C16 8 -0.007 1.439 3.277 0.3239 0.3986 -0.1783 1dop H27 9 -0.059 1.361 3.222 2.0647 -0.6325 -0.4537 1dop H28 10 0.091 1.404 3.309 -1.6340 -3.7198 2.0967 1dop C15 11 -0.091 1.457 3.405 -0.1859 -0.4814 1.3447 1dop H25 12 -0.050 1.542 3.460 0.2335 0.4122 -0.2929 1dop H26 13 -0.191 1.490 3.379 0.2422 0.6195 1.0562 1dop C14 14 -0.101 1.328 3.488 0.3894 -0.0672 -0.1191 1dop H23 15 -0.139 1.250 3.421 -0.0433 0.3135 -0.3144 1dop H24 16 0.002 1.300 3.512 0.1903 -0.4059 0.3737 1dop C13 17 -0.190 1.344 3.611 -0.0983 0.6607 -0.3099 1dop H21 18 -0.147 1.420 3.675 1.8805 -0.2662 -0.4647 1dop H22 19 -0.291 1.370 3.578 -0.1186 0.7840 -0.1504 1dop C12 20 -0.198 1.214 3.695 0.2360 0.1269 -0.4996 1dop H19 21 -0.214 1.127 3.630 2.1239 -0.6276 -0.0157 1dop H20 22 -0.099 1.189 3.733 -0.8224 -2.3207 0.8913 1dop C11 23 -0.296 1.203 3.809 0.3948 0.2236 0.3726 1dop H17 24 -0.384 1.252 3.768 0.3058 -1.5902 -1.8301 1dop H18 25 -0.306 1.098 3.839 -0.5122 -0.0942 -0.9482 1dop C10 26 -0.269 1.292 3.926 0.1210 0.2088 0.8520 1dop H16 27 -0.327 1.384 3.924 -1.5904 -0.7055 -3.5903 1dop C9 28 -0.192 1.264 4.026 -0.3349 0.1257 -0.7467 1dop H15 29 -0.185 1.341 4.103 0.3589 -2.7639 2.2931 1dop C8 30 -0.107 1.138 4.045 0.6882 0.2571 0.7937 1dop H13 31 -0.160 1.069 4.111 1.2290 -2.7276 -1.6191 1dop H14 32 -0.099 1.073 3.957 0.6456 0.2640 0.7832 1dop C7 33 0.020 1.158 4.124 -0.5612 -0.0718 -0.0451 1dop H11 34 0.080 1.067 4.126 -0.8335 -0.3039 -1.5647 1dop H12 35 0.078 1.235 4.073 0.7165 -1.3135 -0.5372 1dop C6 36 -0.008 1.206 4.267 1.0278 1.1529 -0.0358 1dop H9 37 -0.074 1.292 4.257 -0.2727 0.1430 -0.4663 1dop H10 38 -0.049 1.121 4.321 2.2460 0.6505 0.1471 1dop C5 39 0.125 1.245 4.330 -0.3570 -0.8243 -0.3150 1dop H7 40 0.199 1.165 4.337 -0.4539 -1.1868 -2.5582 1dop H8 41 0.171 1.310 4.255 -2.2702 -0.1346 -0.9437 1dop C4 42 0.107 1.331 4.460 -0.4694 -0.7468 0.4647 1dop H5 43 0.192 1.395 4.486 -1.3599 -0.0651 1.7831 1dop H6 44 0.025 1.400 4.442 -0.1030 -0.5864 -0.7353 1dop C3 45 0.065 1.247 4.580 -0.2213 -0.6116 0.0570 1dop H3 46 -0.025 1.189 4.556 1.3571 -3.2546 0.1452 1dop H4 47 0.147 1.179 4.604 -0.3317 0.4262 4.0336 1dop C2 48 0.054 1.346 4.703 0.2224 0.5353 -1.0457 1dop H1 49 0.152 1.388 4.727 0.1901 -1.0287 2.4304 1dop H2 50 -0.014 1.430 4.691 1.0069 1.4827 0.7868 1dop C1 51 0.021 1.276 4.832 -0.9204 0.3636 0.5293 1dop O1 52 0.077 1.175 4.869 -0.3296 -0.2674 0.4482 1dop O7 53 -0.083 1.331 4.895 -0.0534 -0.1199 0.1652 1dop C26 54 -0.104 1.289 5.036 0.0922 -0.0927 0.5863 1dop H50 55 -0.123 1.182 5.028 -0.7925 0.1951 -2.1884 1dop H51 56 -0.016 1.309 5.098 -0.2087 -1.8302 1.6499 1dop C25 57 -0.234 1.366 5.090 -1.0622 -0.5485 0.0606 1dop C24 58 -0.280 1.322 5.231 0.4566 -0.1484 -0.0522 1dop O4 59 -0.394 1.407 5.260 -0.0200 -0.0542 0.1733 1dop P1 60 -0.465 1.374 5.396 0.5645 -0.2227 0.0515 1dop O2 61 -0.378 1.321 5.502 0.0042 0.0868 0.0315 1dop O3 62 -0.525 1.498 5.456 -0.0459 -0.7296 -0.2971 1dop O5 63 -0.566 1.268 5.345 -0.0417 -0.4346 0.1245 1dop C23 64 -0.671 1.318 5.266 -0.1760 0.5001 0.3068 1dop C19 65 -0.760 1.205 5.218 0.1081 0.6213 -0.1926 1dop N1 66 -0.885 1.265 5.141 -0.6007 0.3813 0.0174 1dop C20 67 -0.981 1.149 5.130 -0.1319 0.2817 0.2336 1dop H36 68 -1.030 1.122 5.224 0.3139 -0.1860 0.3371 1dop H37 69 -0.926 1.070 5.080 1.4801 1.3501 0.2375 1dop H38 70 -1.063 1.182 5.066 0.8770 -0.6676 -1.6081 1dop C21 71 -0.847 1.321 5.007 -0.4128 0.1810 -0.3247 1dop H39 72 -0.934 1.345 4.946 -0.9472 -1.7859 -0.4182 1dop H40 73 -0.789 1.247 4.951 2.5370 0.4634 2.1026 1dop H41 74 -0.781 1.407 5.020 1.5543 -1.1812 -0.7730 1dop C22 75 -0.956 1.366 5.227 -0.1184 -0.2778 -0.1900 1dop H42 76 -1.045 1.392 5.170 0.6192 0.3450 -1.0862 1dop H43 77 -0.902 1.461 5.239 -0.4654 -0.1813 0.6752 1dop H44 78 -0.982 1.317 5.321 0.4134 -1.5103 -0.6659 1dop H34 79 -0.706 1.138 5.150 -0.1597 -0.3663 0.5329 1dop H35 80 -0.793 1.139 5.298 1.4599 0.2891 0.1159 1dop H45 81 -0.624 1.366 5.180 -1.0879 -0.2817 -0.6592 1dop H46 82 -0.725 1.387 5.330 -0.5823 0.6309 -0.1738 1dop H47 83 -0.310 1.217 5.234 -0.3912 -0.0015 -1.8106 1dop H48 84 -0.206 1.350 5.306 -0.0117 -0.8581 0.6883 1dop H49 85 -0.219 1.474 5.089 -3.6275 -0.1353 0.2909 1dop O6 86 -0.338 1.343 4.997 0.4510 -0.3306 -0.1915 1dop C27 87 -0.379 1.220 4.960 -0.4008 -0.3233 0.0033 1dop O8 88 -0.347 1.120 5.015 -0.1371 0.0356 -0.2615 1dop C28 89 -0.466 1.226 4.837 0.5803 0.2418 -0.3815 1dop H52 90 -0.525 1.136 4.818 0.1571 0.4002 0.1523 1dop H53 91 -0.524 1.319 4.846 0.5974 0.6303 -3.3145 1dop C29 92 -0.383 1.254 4.711 0.4733 -0.1013 0.0696 1dop H54 93 -0.303 1.180 4.714 1.1473 0.6357 1.8778 1dop H55 94 -0.325 1.347 4.719 0.2659 0.1184 -0.8602 1dop C30 95 -0.466 1.235 4.587 0.7263 0.2647 0.8414 1dop H56 96 -0.549 1.305 4.593 -1.6169 -1.8278 -2.9202 1dop H57 97 -0.499 1.131 4.587 2.1881 -0.2145 0.6893 1dop C31 98 -0.386 1.270 4.453 0.5539 -0.1597 -0.1888 1dop H58 99 -0.306 1.197 4.448 1.8441 0.9729 2.2123 1dop H59 100 -0.346 1.372 4.450 0.1359 0.0796 -4.6730 1dop C32 101 -0.473 1.269 4.330 -0.0378 0.3213 0.4413 1dop H60 102 -0.408 1.303 4.249 2.8251 -2.7381 1.2479 1dop H61 103 -0.558 1.337 4.336 -0.1842 0.3759 -1.5073 1dop C33 104 -0.526 1.129 4.290 -0.3291 0.2493 0.2317 1dop H62 105 -0.603 1.100 4.363 0.1985 0.3047 0.8225 1dop H63 106 -0.445 1.056 4.284 -0.6554 0.0134 -2.0864 1dop C34 107 -0.591 1.122 4.151 -0.1874 -0.3818 -0.0618 1dop H64 108 -0.634 1.022 4.140 -1.1521 -0.0142 0.2713 1dop H65 109 -0.504 1.138 4.086 0.9519 -1.2911 1.1859 1dop C35 110 -0.706 1.223 4.136 -0.7697 0.4982 -0.1912 1dop H66 111 -0.683 1.327 4.155 -2.1901 1.0602 -1.3297 1dop C36 112 -0.839 1.199 4.115 -1.3297 0.7012 -0.1183 1dop H67 113 -0.906 1.285 4.115 1.2242 2.8225 -0.0374 1dop C37 114 -0.906 1.069 4.093 0.2174 0.8560 0.3195 1dop H68 115 -0.847 0.980 4.071 2.8033 2.2670 1.1144 1dop H69 116 -0.975 1.091 4.011 0.2972 3.2330 0.8194 1dop C38 117 -0.993 1.030 4.216 -0.1510 0.1943 -0.0277 1dop H70 118 -1.020 1.118 4.275 -0.9511 0.0668 -0.1872 1dop H71 119 -0.926 0.972 4.279 2.0713 0.0996 -2.3181 1dop C39 120 -1.117 0.942 4.175 0.4095 -0.5729 -0.3715 1dop H72 121 -1.077 0.843 4.155 1.2730 -0.0860 -1.1160 1dop H73 122 -1.172 0.979 4.089 -1.4695 -0.2641 0.9010 1dop C40 123 -1.218 0.908 4.285 0.1603 -0.1445 -0.0033 1dop H74 124 -1.234 1.002 4.339 -0.1480 -2.5476 4.5917 1dop H75 125 -1.178 0.836 4.358 0.2998 0.0898 0.1531 1dop C41 126 -1.352 0.859 4.231 -0.6524 -0.3859 0.1116 1dop H76 127 -1.329 0.755 4.204 1.3682 -0.4880 1.9283 1dop H77 128 -1.382 0.921 4.147 -0.6225 -0.1906 0.2429 1dop C42 129 -1.455 0.862 4.349 0.3188 -0.5890 -0.1552 1dop H78 130 -1.484 0.965 4.371 -0.2041 -0.9672 0.9832 1dop H79 131 -1.407 0.826 4.440 0.1668 -1.9492 -0.5918 1dop C43 132 -1.597 0.805 4.311 -1.2348 -0.4854 -0.2220 1dop H80 133 -1.649 0.801 4.407 2.4682 -2.4710 1.9312 1dop H81 134 -1.592 0.702 4.277 -1.2828 -1.1030 1.5478 1dop C44 135 -1.674 0.886 4.202 -0.3780 0.9418 0.4337 1dop H82 136 -1.623 0.890 4.106 0.9348 0.7422 1.0984 1dop H83 137 -1.677 0.986 4.246 1.8987 1.6141 -0.8178 1dop H84 138 -1.770 0.835 4.188 0.6629 -0.8185 -0.6392 2dop C18 139 0.679 0.006 3.441 -0.0615 -0.0322 0.2514 2dop H31 140 0.703 0.024 3.336 2.1431 -2.8879 0.1657 2dop H32 141 0.647 -0.097 3.457 -1.6430 0.4065 0.0999 2dop H33 142 0.768 0.026 3.501 0.1726 1.0159 -0.4203 2dop C17 143 0.549 0.093 3.466 0.5611 -0.4940 -0.3078 2dop H29 144 0.475 0.066 3.390 -1.2678 -1.2253 1.6335 2dop H30 145 0.500 0.059 3.557 0.4713 -1.2628 -0.6359 2dop C16 146 0.583 0.247 3.460 -0.3452 0.2157 -0.0675 2dop H27 147 0.665 0.270 3.527 0.0709 2.8077 -1.3250 2dop H28 148 0.614 0.259 3.356 0.4595 0.1471 0.1593 2dop C15 149 0.461 0.334 3.492 0.5010 0.2018 0.1060 2dop H25 150 0.385 0.313 3.416 -0.9141 0.0577 1.5029 2dop H26 151 0.415 0.294 3.583 1.6187 -2.2039 -0.2991 2dop C14 152 0.498 0.485 3.502 -0.5991 0.1363 -0.3091 2dop H23 153 0.583 0.491 3.570 -0.9919 -0.1744 0.2190 2dop H24 154 0.542 0.526 3.411 -0.6339 3.0918 0.8825 2dop C13 155 0.384 0.578 3.551 -0.4671 0.6256 0.3391 2dop H21 156 0.432 0.673 3.573 0.2550 0.4759 -0.5256 2dop H22 157 0.315 0.599 3.468 1.4264 1.2535 -1.1466 2dop C12 158 0.306 0.527 3.676 0.1874 0.2056 -0.3741 2dop H19 159 0.238 0.451 3.638 -1.6088 1.1030 0.9062 2dop H20 160 0.386 0.480 3.734 -1.6473 -0.7423 1.4956 2dop C11 161 0.222 0.636 3.754 -0.5238 0.2687 -0.3595 2dop H17 162 0.286 0.714 3.793 -1.2534 3.4437 -4.7429 2dop H18 163 0.157 0.684 3.680 -2.0152 -0.6647 0.2828 2dop C10 164 0.133 0.567 3.854 0.3272 -0.9739 -0.6145 2dop H16 165 0.089 0.471 3.827 -0.3955 -0.2299 -2.2411 2dop C9 166 0.102 0.607 3.974 -0.5811 0.5761 -0.1371 2dop H15 167 0.044 0.540 4.038 1.7258 -0.1476 1.3316 2dop C8 168 0.151 0.729 4.054 0.0101 -0.1789 0.6890 2dop H13 169 0.234 0.769 3.995 -2.0356 1.1249 -1.4607 2dop H14 170 0.075 0.806 4.065 0.5443 0.5111 -0.2875 2dop C7 171 0.218 0.696 4.187 -0.4017 0.9757 0.3822 2dop H11 172 0.160 0.623 4.243 2.6921 -2.4401 -0.4625 2dop H12 173 0.315 0.649 4.170 -0.3571 0.8776 0.8879 2dop C6 174 0.234 0.818 4.281 -0.2882 1.1843 0.0570 2dop H9 175 0.320 0.869 4.237 0.9768 -2.0020 -1.4851 2dop H10 176 0.152 0.888 4.299 -2.0682 0.0934 -2.9194 2dop C5 177 0.277 0.760 4.418 -0.0144 0.3580 -0.5636 2dop H7 178 0.201 0.690 4.454 -1.0543 1.7187 -0.0069 2dop H8 179 0.371 0.706 4.400 0.6107 1.5244 -0.8636 2dop C4 180 0.291 0.874 4.522 -0.1110 0.0818 -0.1767 2dop H5 181 0.366 0.947 4.489 3.1987 -2.1501 1.8129 2dop H6 182 0.193 0.919 4.537 0.3556 1.2541 -0.5066 2dop C3 183 0.317 0.824 4.668 -0.4033 0.1866 0.2913 2dop H3 184 0.335 0.915 4.725 0.3110 -0.8873 1.8649 2dop H4 185 0.226 0.783 4.713 -2.0645 2.6575 -0.6180 2dop C2 186 0.443 0.744 4.681 0.0790 0.3544 0.3557 2dop H1 187 0.448 0.660 4.611 0.0923 -0.9001 1.8115 2dop H2 188 0.531 0.804 4.661 -0.5240 1.1885 0.1502 2dop C1 189 0.454 0.687 4.823 1.1579 -0.0160 0.1166 2dop O1 190 0.416 0.744 4.923 0.4767 -0.5791 -0.1757 2dop O7 191 0.509 0.563 4.834 0.5191 -0.0933 0.2177 2dop C26 192 0.570 0.526 4.953 -0.0039 -0.1427 -0.3283 2dop H50 193 0.641 0.598 4.994 -0.2652 -0.9693 1.6949 2dop H51 194 0.484 0.508 5.019 0.3250 -1.2532 -0.1857 2dop C25 195 0.639 0.396 4.929 -0.4100 -0.0647 -0.3784 2dop C24 196 0.677 0.329 5.057 0.5693 -0.5627 -0.3040 2dop O4 197 0.683 0.416 5.174 -0.2415 -0.0361 -0.1838 2dop P1 198 0.695 0.349 5.319 0.1632 0.2171 0.4153 2dop O2 199 0.602 0.414 5.410 0.0310 -0.4074 -0.0372 2dop O3 200 0.659 0.201 5.326 0.0277 -0.1026 0.4323 2dop O5 201 0.848 0.374 5.353 0.0138 -0.5589 -0.3963 2dop C23 202 0.952 0.304 5.296 -0.2392 0.4331 -0.2313 2dop C19 203 1.087 0.347 5.355 -0.7208 1.0822 0.2177 2dop N1 204 1.113 0.321 5.505 0.1608 -1.2063 -0.0525 2dop C20 205 1.026 0.400 5.605 0.1270 -0.3218 -0.5252 2dop H36 206 0.927 0.354 5.612 0.0063 0.0547 0.6106 2dop H37 207 1.031 0.504 5.570 2.4409 -0.7269 -1.5512 2dop H38 208 1.083 0.396 5.698 -1.7121 -0.5207 0.6678 2dop C21 209 1.251 0.376 5.530 -0.0585 0.5793 0.4761 2dop H39 210 1.264 0.480 5.501 -0.4408 0.4947 -0.0021 2dop H40 211 1.325 0.311 5.484 -0.7913 -0.2848 0.5007 2dop H41 212 1.265 0.371 5.638 0.7473 0.6520 0.3822 2dop C22 213 1.116 0.172 5.530 0.2931 0.3230 0.0989 2dop H42 214 1.023 0.118 5.512 1.4565 -2.6250 2.2793 2dop H43 215 1.147 0.158 5.633 -2.2174 -0.1982 0.8600 2dop H44 216 1.198 0.141 5.465 0.4169 -2.8223 1.5738 2dop H34 217 1.173 0.301 5.306 -0.6764 2.5964 -1.2209 2dop H35 218 1.083 0.455 5.338 1.8926 1.2442 0.2661 2dop H45 219 0.934 0.197 5.308 0.1209 0.4603 0.5915 2dop H46 220 0.956 0.335 5.191 -0.5120 2.1492 0.2260 2dop H47 221 0.593 0.259 5.066 -0.0249 0.2261 0.5174 2dop H48 222 0.761 0.260 5.050 1.2880 -0.0025 1.9131 2dop H49 223 0.582 0.328 4.866 0.5714 -0.5536 -0.7501 2dop O6 224 0.764 0.433 4.867 0.1656 -0.0565 -0.5224 2dop C27 225 0.837 0.339 4.802 -0.6856 0.0631 -0.3827 2dop O8 226 0.800 0.232 4.760 -0.6560 0.1185 -0.4272 2dop C28 227 0.973 0.397 4.757 0.3890 0.0523 0.4063 2dop H52 228 0.997 0.465 4.839 1.4933 1.3353 -0.9229 2dop H53 229 0.964 0.458 4.666 2.7980 -0.8292 -0.4981 2dop C29 230 1.076 0.286 4.736 0.0339 0.0644 -0.5806 2dop H54 231 1.047 0.211 4.662 0.9259 -0.1572 -0.7174 2dop H55 232 1.085 0.231 4.831 -0.5820 0.9883 0.0293 2dop C30 233 1.211 0.344 4.698 -0.2400 -0.6606 0.1800 2dop H56 234 1.250 0.406 4.779 -0.7504 1.6395 -1.2658 2dop H57 235 1.197 0.405 4.609 0.4389 0.0798 0.5708 2dop C31 236 1.311 0.233 4.673 -0.1023 -0.5549 0.6254 2dop H58 237 1.273 0.165 4.597 0.4012 -1.7286 1.4114 2dop H59 238 1.317 0.168 4.760 -0.7893 0.0086 1.1122 2dop C32 239 1.445 0.290 4.630 -0.7791 0.3308 -0.7448 2dop H60 240 1.429 0.346 4.538 2.1842 3.2755 0.3350 2dop H61 241 1.513 0.207 4.610 -0.7592 0.3019 -0.5634 2dop C33 242 1.519 0.361 4.747 -0.0011 0.6699 -0.3374 2dop H62 243 1.512 0.310 4.843 3.2793 0.8253 0.0861 2dop H63 244 1.476 0.461 4.748 -1.4049 0.0912 0.6115 2dop C34 245 1.668 0.371 4.725 -0.3585 0.4117 0.0849 2dop H64 246 1.713 0.431 4.804 -0.6112 0.4872 0.1755 2dop H65 247 1.685 0.425 4.632 -1.2289 -0.3644 -0.5560 2dop C35 248 1.745 0.234 4.728 0.2035 -0.2145 0.1583 2dop H66 249 1.713 0.164 4.804 -1.7979 -0.0020 -0.4196 2dop C36 250 1.842 0.197 4.640 0.6285 -0.3502 -0.2916 2dop H67 251 1.888 0.098 4.642 0.7103 -0.3476 2.6922 2dop C37 252 1.892 0.287 4.533 0.5077 -0.5176 -0.2432 2dop H68 253 1.802 0.325 4.485 0.1521 -1.1035 -0.0539 2dop H69 254 1.947 0.227 4.460 3.7491 0.2708 1.3461 2dop C38 255 1.993 0.386 4.588 -0.1208 -0.5604 -0.1974 2dop H70 256 1.948 0.423 4.680 -1.0167 0.4284 -1.0073 2dop H71 257 1.987 0.475 4.525 -3.3278 1.6452 2.8238 2dop C39 258 2.145 0.340 4.605 -0.0632 0.1998 0.2551 2dop H72 259 2.170 0.280 4.517 -1.7570 2.3762 -1.8749 2dop H73 260 2.150 0.281 4.696 -2.8440 0.0152 0.3881 2dop C40 261 2.230 0.468 4.617 -0.0685 1.1198 0.0179 2dop H74 262 2.178 0.547 4.672 -0.5443 1.8793 -1.4491 2dop H75 263 2.247 0.508 4.516 0.6086 0.0192 -0.3300 2dop C41 264 2.369 0.435 4.679 -0.6677 0.0599 -0.5343 2dop H76 265 2.410 0.357 4.614 0.3601 -0.5931 0.8373 2dop H77 266 2.374 0.396 4.781 -0.4139 1.1707 -0.1059 2dop C42 267 2.468 0.556 4.674 -0.0467 0.2519 -0.3512 2dop H78 268 2.416 0.647 4.704 -1.9634 -0.7865 -0.4196 2dop H79 269 2.490 0.570 4.567 -1.1817 -1.6130 -0.8791 2dop C43 270 2.598 0.554 4.766 -1.0332 -0.3604 -0.0594 2dop H80 271 2.576 0.546 4.872 0.5631 -1.8724 0.2131 2dop H81 272 2.655 0.643 4.735 -2.5724 0.3361 -1.0192 2dop C44 273 2.697 0.443 4.741 0.0819 -0.7431 -0.0203 2dop H82 274 2.727 0.448 4.637 4.3042 -2.1628 0.9422 2dop H83 275 2.649 0.345 4.752 0.1011 -1.2643 -3.5772 2dop H84 276 2.784 0.445 4.807 0.4572 1.7858 -0.5126 3dop C18 277 1.906 0.743 3.271 -0.4013 0.2404 0.8281 3dop H31 278 1.950 0.644 3.283 -1.1110 -0.1246 0.4728 3dop H32 279 1.914 0.790 3.370 -2.7859 3.6819 -0.3994 3dop H33 280 1.975 0.794 3.204 0.9708 0.3639 2.2675 3dop C17 281 1.765 0.756 3.222 -0.0421 0.6656 0.1380 3dop H29 282 1.727 0.853 3.254 -1.1784 0.9021 -1.7594 3dop H30 283 1.765 0.741 3.113 0.6553 0.6487 0.1342 3dop C16 284 1.658 0.651 3.277 -0.2971 0.1430 -0.8929 3dop H27 285 1.689 0.553 3.239 -0.6080 0.4498 -1.9723 3dop H28 286 1.657 0.648 3.386 -0.8470 -0.5401 -0.9056 3dop C15 287 1.518 0.668 3.225 0.1553 0.0187 0.2217 3dop H25 288 1.520 0.655 3.116 -0.1095 0.2252 0.1911 3dop H26 289 1.452 0.587 3.257 0.6632 -0.0790 1.0552 3dop C14 290 1.466 0.815 3.255 -0.8323 0.6709 0.2356 3dop H23 291 1.492 0.828 3.360 3.4209 -0.6361 -0.4625 3dop H24 292 1.527 0.887 3.201 1.2413 0.0428 1.6217 3dop C13 293 1.314 0.825 3.241 0.1491 -0.2219 -0.3749 3dop H21 294 1.277 0.803 3.140 1.8105 -1.1819 -0.8212 3dop H22 295 1.269 0.742 3.295 -0.4939 -1.6277 -2.9038 3dop C12 296 1.261 0.962 3.291 1.0918 0.7270 -0.1054 3dop H19 297 1.308 0.994 3.384 0.5543 0.6580 0.1937 3dop H20 298 1.281 1.036 3.213 0.4659 0.2333 -0.7420 3dop C11 299 1.110 0.970 3.295 0.1569 0.1738 0.0676 3dop H17 300 1.078 1.069 3.326 -1.7142 -0.0325 -1.0360 3dop H18 301 1.064 0.967 3.196 -1.0010 1.2546 0.5490 3dop C10 302 1.061 0.850 3.374 -0.9093 -0.5988 0.1560 3dop H16 303 1.073 0.757 3.319 2.7599 0.5936 -1.3665 3dop C9 304 1.000 0.845 3.489 -0.0395 0.1768 -0.3450 3dop H15 305 0.974 0.747 3.526 2.0985 -0.3474 -0.1051 3dop C8 306 0.969 0.966 3.578 -0.2981 0.3843 0.2826 3dop H13 307 1.025 1.055 3.549 0.1363 -0.0878 -0.3549 3dop H14 308 0.865 0.997 3.578 -0.1664 0.8425 -0.6397 3dop C7 309 1.005 0.940 3.718 0.2072 -0.4873 -0.2671 3dop H11 310 0.970 0.846 3.760 -0.4806 0.7573 2.1415 3dop H12 311 1.114 0.942 3.713 0.2108 3.4495 -3.0942 3dop C6 312 0.972 1.062 3.806 -0.0655 0.2679 -0.2459 3dop H9 313 1.020 1.148 3.759 0.4721 -0.5289 -1.1780 3dop H10 314 0.867 1.092 3.819 0.3334 1.3303 0.6691 3dop C5 315 1.022 1.053 3.952 0.0350 0.2837 0.8067 3dop H7 316 0.986 0.960 3.998 1.4772 -0.2846 0.8370 3dop H8 317 1.131 1.048 3.946 -0.1192 -1.8501 -2.1224 3dop C4 318 0.987 1.170 4.048 0.0561 -0.3592 0.0792 3dop H5 319 1.031 1.265 4.019 1.4578 -0.6838 1.0433 3dop H6 320 0.879 1.190 4.045 -0.6384 -3.6505 -0.6940 3dop C3 321 1.036 1.133 4.192 0.3795 -0.4343 0.0763 3dop H3 322 0.961 1.061 4.227 0.1737 -0.1986 0.1233 3dop H4 323 1.137 1.092 4.194 1.0148 1.0910 0.2944 3dop C2 324 1.027 1.252 4.289 -1.2298 -0.7927 0.1578 3dop H1 325 1.098 1.334 4.278 0.3239 -2.1590 -0.5670 3dop H2 326 0.924 1.288 4.289 -0.6187 1.0268 0.3459 3dop C1 327 1.049 1.200 4.430 -0.8386 -0.4563 -0.2859 3dop O1 328 1.100 1.092 4.455 -0.1400 0.0381 0.0823 3dop O7 329 1.010 1.293 4.523 0.2775 0.6395 -0.1090 3dop C26 330 1.033 1.265 4.666 -0.4563 0.3758 0.6707 3dop H50 331 0.985 1.337 4.732 -0.2787 2.0847 -0.9701 3dop H51 332 0.999 1.164 4.692 3.1157 -1.1945 -0.0641 3dop C25 333 1.195 1.261 4.697 0.4944 0.2983 -0.6063 3dop C24 334 1.228 1.162 4.807 -0.3308 0.6228 0.5350 3dop O4 335 1.170 1.194 4.932 -0.0808 -0.1051 0.0019 3dop P1 336 1.221 1.106 5.047 0.1802 0.0023 -0.2368 3dop O2 337 1.137 1.108 5.169 -0.2285 0.3216 0.1245 3dop O3 338 1.255 0.967 5.011 -0.0587 -0.3951 0.5813 3dop O5 339 1.359 1.181 5.069 -0.0045 -0.1084 -0.0327 3dop C23 340 1.353 1.324 5.091 -0.1435 -0.2099 0.2770 3dop C19 341 1.457 1.375 5.191 0.2033 0.3163 0.0963 3dop N1 342 1.602 1.338 5.154 0.0349 0.3805 -0.6959 3dop C20 343 1.697 1.402 5.254 -0.6502 -0.5633 0.4415 3dop H36 344 1.697 1.511 5.245 2.0016 -0.5173 0.1516 3dop H37 345 1.803 1.376 5.248 0.0089 1.6773 1.1613 3dop H38 346 1.662 1.381 5.355 1.8508 0.5606 1.6420 3dop C21 347 1.643 1.382 5.015 0.1448 0.0839 -0.0727 3dop H39 348 1.750 1.367 5.001 -0.1600 -0.0714 -2.8987 3dop H40 349 1.605 1.484 5.006 -1.1398 -0.4739 -1.5936 3dop H41 350 1.590 1.322 4.941 -0.0756 -2.2529 1.8761 3dop C22 351 1.628 1.189 5.175 0.4673 0.4346 0.2136 3dop H42 352 1.734 1.167 5.193 0.6751 -0.4334 -1.8048 3dop H43 353 1.588 1.136 5.089 0.9349 0.4569 -0.0219 3dop H44 354 1.576 1.151 5.262 -2.5482 0.0016 -1.6510 3dop H34 355 1.455 1.484 5.191 -1.2376 0.3101 0.1240 3dop H35 356 1.443 1.335 5.291 -0.6865 -3.5781 -1.3847 3dop H45 357 1.371 1.378 4.998 1.5252 -2.5045 -0.8221 3dop H46 358 1.257 1.350 5.136 -0.6022 -1.4451 0.0374 3dop H47 359 1.183 1.070 4.770 0.9536 -0.2178 0.9730 3dop H48 360 1.337 1.158 4.818 -0.3336 -1.2214 0.1454 3dop H49 361 1.245 1.221 4.608 1.1925 0.3008 -0.2222 3dop O6 362 1.242 1.400 4.721 -0.2312 -0.3230 0.4525 3dop C27 363 1.370 1.428 4.716 -0.8725 0.4590 0.1893 3dop O8 364 1.460 1.349 4.696 -0.0578 -0.4242 -0.3855 3dop C28 365 1.385 1.576 4.740 -0.1655 0.0111 0.5755 3dop H52 366 1.491 1.589 4.759 -0.1954 1.0864 0.0737 3dop H53 367 1.333 1.596 4.835 -0.5935 -0.4058 0.4361 3dop C29 368 1.332 1.669 4.635 0.3598 -0.0241 -0.3824 3dop H54 369 1.227 1.642 4.618 -0.4644 1.9734 1.1790 3dop H55 370 1.378 1.641 4.540 0.3293 3.2139 -1.4818 3dop C30 371 1.349 1.820 4.657 0.1328 -0.1202 -0.7646 3dop H56 372 1.454 1.848 4.668 -0.3314 0.7427 2.1048 3dop H57 373 1.303 1.847 4.752 -0.2186 -1.1052 -0.6447 3dop C31 374 1.271 1.908 4.557 0.3862 0.0026 0.0861 3dop H58 375 1.164 1.890 4.560 0.3746 -0.0679 -0.6223 3dop H59 376 1.298 1.871 4.457 1.6293 -3.4440 1.5495 3dop C32 377 1.303 2.064 4.575 -0.6374 -0.3327 -0.2947 3dop H60 378 1.259 2.127 4.498 0.2405 1.2537 0.4647 3dop H61 379 1.409 2.088 4.575 -0.9455 1.4688 2.2027 3dop C33 380 1.252 2.120 4.712 -0.1432 0.6957 0.0904 3dop H62 381 1.282 2.225 4.713 -0.2867 0.7653 -1.1301 3dop H63 382 1.310 2.079 4.795 0.0089 2.8400 1.1098 3dop C34 383 1.097 2.103 4.725 0.1011 -0.5051 1.6971 3dop H64 384 1.077 1.997 4.740 -0.9429 -0.1665 2.8288 3dop H65 385 1.046 2.136 4.634 0.8401 0.7420 1.7159 3dop C35 386 1.047 2.174 4.844 0.2515 0.6061 -0.1240 3dop H66 387 1.076 2.127 4.937 -3.1773 0.0640 0.7970 3dop C36 388 0.972 2.282 4.845 1.4129 0.3582 0.3068 3dop H67 389 0.939 2.328 4.938 0.8826 0.6009 0.0064 3dop C37 390 0.921 2.361 4.723 -0.8502 -0.8947 0.1311 3dop H68 391 0.822 2.332 4.686 -1.2586 1.0817 -0.4079 3dop H69 392 0.998 2.354 4.647 -0.5419 -1.0924 0.4554 3dop C38 393 0.904 2.508 4.762 0.2560 -0.0353 -0.6425 3dop H70 394 0.992 2.554 4.806 0.4195 -0.7701 -0.1860 3dop H71 395 0.817 2.521 4.827 0.5436 2.4766 -0.6633 3dop C39 396 0.884 2.594 4.637 -0.3838 -0.0739 0.5429 3dop H72 397 0.955 2.574 4.556 -0.8136 0.8091 -0.0761 3dop H73 398 0.915 2.693 4.672 2.4202 -0.4371 -0.6499 3dop C40 399 0.739 2.602 4.579 0.0491 -0.3200 0.7899 3dop H74 400 0.667 2.637 4.654 -0.6260 -0.2766 0.1321 3dop H75 401 0.713 2.501 4.547 0.3923 -0.1006 -0.2313 3dop C41 402 0.736 2.718 4.458 0.4060 -0.0963 0.6306 3dop H76 403 0.813 2.682 4.389 2.9899 2.6181 1.8680 3dop H77 404 0.777 2.809 4.503 2.5396 -1.8173 2.3887 3dop C42 405 0.592 2.740 4.399 -0.6488 0.7221 0.0453 3dop H78 406 0.521 2.742 4.482 -0.4786 -1.1144 0.2766 3dop H79 407 0.567 2.644 4.354 0.2212 0.0472 0.9570 3dop C43 408 0.580 2.850 4.296 -0.5519 0.8264 -0.4230 3dop H80 409 0.669 2.844 4.232 -0.8017 -4.2777 -0.7374 3dop H81 410 0.582 2.945 4.348 2.1431 0.4157 0.4003 3dop C44 411 0.456 2.841 4.210 -0.0702 0.1936 0.3295 3dop H82 412 0.366 2.837 4.272 0.4131 1.8195 1.2074 3dop H83 413 0.452 2.751 4.149 -1.5762 1.7765 -2.1288 3dop H84 414 0.461 2.927 4.142 1.2531 -0.0478 0.1128 4dop C18 415 1.479 0.316 3.453 0.4238 0.3298 0.1659 4dop H31 416 1.422 0.258 3.380 -0.4787 3.2850 -1.6876 4dop H32 417 1.457 0.420 3.427 -0.6718 0.4159 1.3497 4dop H33 418 1.432 0.295 3.549 -0.3856 -0.6943 -0.4306 4dop C17 419 1.631 0.280 3.447 0.5531 0.1497 0.2253 4dop H29 420 1.639 0.176 3.481 1.3027 -0.1856 -0.9133 4dop H30 421 1.666 0.277 3.344 -0.9307 1.4187 -0.3575 4dop C16 422 1.719 0.363 3.532 0.2444 0.5318 0.5641 4dop H27 423 1.710 0.462 3.488 2.5967 0.2416 -0.7266 4dop H28 424 1.693 0.345 3.637 0.2295 -2.6790 0.1335 4dop C15 425 1.867 0.319 3.510 0.0986 0.0130 0.0633 4dop H25 426 1.866 0.215 3.541 -0.6161 -0.0695 -0.2238 4dop H26 427 1.911 0.331 3.411 3.3806 2.1168 1.6140 4dop C14 428 1.970 0.391 3.603 0.3831 0.4368 -0.1584 4dop H23 429 1.933 0.394 3.705 -0.9654 -0.3361 -0.6034 4dop H24 430 2.064 0.337 3.589 0.3545 0.1682 0.6678 4dop C13 431 1.977 0.547 3.565 0.3008 1.0371 0.2166 4dop H21 432 2.004 0.538 3.460 0.3680 -1.2534 0.3791 4dop H22 433 1.878 0.593 3.557 -1.2316 -1.8249 1.2115 4dop C12 434 2.081 0.624 3.652 -0.0612 -0.4155 0.1022 4dop H19 435 2.060 0.645 3.757 3.8758 -1.1286 1.1975 4dop H20 436 2.179 0.575 3.648 1.5423 2.6070 -0.5672 4dop C11 437 2.112 0.764 3.598 -0.6517 -0.3300 -0.3124 4dop H17 438 2.206 0.797 3.642 -1.7681 0.0079 1.9778 4dop H18 439 2.118 0.771 3.489 -0.8765 -0.6281 -0.3459 4dop C10 440 2.007 0.863 3.643 -0.0922 -0.4707 0.2861 4dop H16 441 1.928 0.874 3.570 1.0365 -1.5481 -1.1647 4dop C9 442 2.001 0.940 3.756 0.6130 0.8606 -0.2154 4dop H15 443 1.915 1.005 3.766 0.3243 0.2332 1.8417 4dop C8 444 2.109 0.937 3.871 0.4998 -0.5378 0.1522 4dop H13 445 2.087 0.859 3.943 -1.6191 1.2554 1.5836 4dop H14 446 2.210 0.944 3.829 1.0375 -0.6184 1.4062 4dop C7 447 2.072 1.064 3.954 0.0541 0.1104 -0.1786 4dop H11 448 2.111 1.156 3.910 2.0076 -0.8051 -0.4771 4dop H12 449 1.965 1.074 3.974 -0.3059 -1.2326 -1.2834 4dop C6 450 2.147 1.062 4.091 0.6440 0.3901 0.1490 4dop H9 451 2.102 0.985 4.154 1.0051 -0.8860 -1.0901 4dop H10 452 2.250 1.032 4.075 0.3749 -0.0768 -0.7854 4dop C5 453 2.138 1.196 4.168 0.8465 -0.1832 0.0253 4dop H7 454 2.173 1.265 4.092 3.3801 -1.4973 -0.1044 4dop H8 455 2.035 1.223 4.194 1.1491 1.1353 -0.0951 4dop C4 456 2.224 1.198 4.298 0.0516 0.0600 0.7415 4dop H5 457 2.204 1.285 4.360 3.6815 2.4112 -1.0068 4dop H6 458 2.212 1.106 4.355 -0.2105 -0.7509 -0.5639 4dop C3 459 2.381 1.202 4.269 -0.8398 -0.7518 0.4301 4dop H3 460 2.423 1.103 4.253 1.2860 0.1622 -0.0329 4dop H4 461 2.397 1.262 4.179 -1.7679 0.0772 0.7970 4dop C2 462 2.456 1.264 4.386 0.0398 -0.7324 -0.2873 4dop H1 463 2.564 1.257 4.377 0.4021 2.4688 0.4263 4dop H2 464 2.435 1.371 4.389 -0.4150 -0.7733 -1.6241 4dop C1 465 2.409 1.195 4.523 0.5717 0.1081 0.4616 4dop O1 466 2.354 1.256 4.615 1.2610 -0.4310 0.6890 4dop O7 467 2.413 1.062 4.518 0.0781 -0.1215 0.1175 4dop C26 468 2.368 0.981 4.635 -0.0613 0.5032 0.3004 4dop H50 469 2.400 0.876 4.633 0.8103 0.7446 0.9093 4dop H51 470 2.409 1.017 4.730 1.6798 -0.3669 -0.0796 4dop C25 471 2.216 0.977 4.647 -0.5318 -0.2658 0.3581 4dop C24 472 2.181 0.918 4.790 -0.3383 0.2401 -0.0458 4dop O4 473 2.267 0.818 4.830 0.0843 0.6111 -0.4339 4dop P1 474 2.268 0.744 4.970 0.2756 -0.0181 0.1390 4dop O2 475 2.403 0.683 4.997 0.0947 0.0672 0.6106 4dop O3 476 2.220 0.809 5.095 -0.1088 -0.4643 -0.0424 4dop O5 477 2.166 0.627 4.934 0.2909 -0.0574 -0.1428 4dop C23 478 2.168 0.487 4.990 0.2276 -0.4751 0.0329 4dop C19 479 2.023 0.433 5.005 -0.4128 -0.2338 0.0687 4dop N1 480 2.013 0.287 5.063 0.3893 -0.3084 0.1342 4dop C20 481 1.872 0.242 5.082 0.0957 -0.5314 -0.1736 4dop H36 482 1.831 0.301 5.165 -0.2285 -0.3687 -0.4494 4dop H37 483 1.869 0.140 5.119 -1.4342 -0.1249 0.9112 4dop H38 484 1.810 0.267 4.996 1.4843 -1.1477 -1.3909 4dop C21 485 2.086 0.277 5.199 0.0905 -0.4855 -0.1915 4dop H39 486 2.052 0.362 5.257 1.4628 -0.8414 1.2128 4dop H40 487 2.193 0.280 5.178 0.0715 3.3205 -0.3157 4dop H41 488 2.056 0.185 5.249 -0.8461 0.0215 0.1981 4dop C22 489 2.073 0.182 4.973 -0.0626 -0.5452 -0.4058 4dop H42 490 2.024 0.185 4.876 0.0443 1.3409 -0.4427 4dop H43 491 2.068 0.089 5.031 1.5154 0.6489 1.7786 4dop H44 492 2.180 0.193 4.960 0.2372 0.8614 2.3212 4dop H34 493 1.962 0.490 5.075 -1.7527 1.5239 -2.3534 4dop H35 494 1.968 0.435 4.910 1.0954 -2.1193 -0.9241 4dop H45 495 2.226 0.416 4.929 -0.7548 -3.0775 1.9581 4dop H46 496 2.213 0.500 5.088 -1.1435 0.1175 0.6058 4dop H47 497 2.203 0.999 4.860 -0.7489 1.1245 -0.9222 4dop H48 498 2.074 0.893 4.790 -0.8020 2.0708 -0.9444 4dop H49 499 2.177 1.079 4.640 3.3412 1.5666 2.3055 4dop O6 500 2.169 0.887 4.546 -0.0894 -0.2398 -0.0782 4dop C27 501 2.046 0.903 4.498 -0.9949 -0.7641 0.5159 4dop O8 502 1.972 0.995 4.527 -0.4513 -0.5785 -0.7157 4dop C28 503 2.023 0.809 4.381 0.4693 -0.1092 0.2344 4dop H52 504 2.103 0.735 4.371 -0.3846 -0.9532 -0.5472 4dop H53 505 2.009 0.865 4.288 -1.9256 1.7625 1.6077 4dop C29 506 1.885 0.744 4.407 -0.2667 1.0677 0.2413 4dop H54 507 1.804 0.813 4.429 -1.0676 0.2531 -0.0920 4dop H55 508 1.901 0.690 4.501 0.4715 2.7446 1.1139 4dop C30 509 1.838 0.638 4.300 0.0297 -0.5960 0.1137 4dop H56 510 1.754 0.576 4.331 0.6579 -1.5140 0.0045 4dop H57 511 1.913 0.559 4.287 -1.8947 -2.4917 0.0637 4dop C31 512 1.808 0.713 4.167 0.3695 0.7965 0.1984 4dop H58 513 1.903 0.759 4.140 1.5092 -0.5060 1.7853 4dop H59 514 1.731 0.788 4.188 -1.2463 -0.5319 -0.6788 4dop C32 515 1.756 0.623 4.059 -0.1256 -0.0785 0.3417 4dop H60 516 1.668 0.576 4.103 -0.0877 -1.6862 -1.1842 4dop H61 517 1.835 0.549 4.045 -0.9664 -1.2882 1.6174 4dop C33 518 1.723 0.699 3.928 -0.2866 0.4864 -0.1432 4dop H62 519 1.815 0.741 3.887 0.5093 -0.8209 0.2193 4dop H63 520 1.656 0.784 3.938 -0.2601 0.6714 -1.3775 4dop C34 521 1.666 0.599 3.823 -0.1317 0.0135 0.2606 4dop H64 522 1.591 0.537 3.871 0.4899 0.1436 1.4455 4dop H65 523 1.750 0.534 3.797 -1.0633 -1.5680 1.0383 4dop C35 524 1.612 0.668 3.694 -0.6090 0.4265 -0.4414 4dop H66 525 1.699 0.697 3.636 1.5410 -3.0914 0.6547 4dop C36 526 1.489 0.651 3.643 0.1147 0.2885 -0.5460 4dop H67 527 1.472 0.672 3.538 1.6953 -1.1974 -1.1665 4dop C37 528 1.383 0.578 3.708 -0.2335 -0.1568 0.0448 4dop H68 529 1.424 0.492 3.761 -3.7914 -0.5822 2.5023 4dop H69 530 1.313 0.541 3.633 -2.8236 3.5263 0.3270 4dop C38 531 1.295 0.662 3.805 0.4475 0.2027 0.2433 4dop H70 532 1.196 0.622 3.824 -0.2417 2.2978 1.3338 4dop H71 533 1.275 0.760 3.760 0.7951 0.5481 0.8290 4dop C39 534 1.357 0.689 3.945 0.3162 -0.4277 -0.4835 4dop H72 535 1.433 0.765 3.927 0.6855 -0.1277 1.9851 4dop H73 536 1.411 0.605 3.990 -1.2280 -1.3089 -0.1936 4dop C40 537 1.243 0.749 4.034 0.3260 -0.1624 -0.3915 4dop H74 538 1.151 0.692 4.027 -0.7236 1.6664 -3.0735 4dop H75 539 1.208 0.834 3.975 -1.1432 1.7245 2.8923 4dop C41 540 1.274 0.784 4.187 -0.3096 0.6068 -0.1817 4dop H76 541 1.188 0.833 4.234 -1.4657 -3.6265 2.7258 4dop H77 542 1.358 0.853 4.200 0.0557 0.0839 0.2964 4dop C42 543 1.304 0.651 4.259 -0.4361 -0.0520 -0.6683 4dop H78 544 1.396 0.605 4.223 0.0060 -0.5606 1.0269 4dop H79 545 1.225 0.583 4.227 -2.7469 1.1592 2.0213 4dop C43 546 1.302 0.660 4.416 -0.3162 0.0005 0.4292 4dop H80 547 1.295 0.561 4.462 1.1946 0.4075 1.6420 4dop H81 548 1.209 0.709 4.443 -1.3488 -1.8654 0.3822 4dop C44 549 1.428 0.732 4.473 0.0983 -0.3091 -0.2406 4dop H82 550 1.453 0.827 4.424 -0.1113 0.4242 1.0159 4dop H83 551 1.512 0.664 4.463 -0.0455 -0.5652 0.2542 4dop H84 552 1.403 0.763 4.575 -0.0013 1.4822 -0.7796 5dop C18 553 2.179 5.053 3.660 0.1850 -0.0784 0.4284 5dop H31 554 2.160 4.980 3.740 -0.9924 1.0474 1.2336 5dop H32 555 2.147 5.011 3.565 1.7495 1.1325 -0.6888 5dop H33 556 2.116 5.142 3.669 0.5819 0.3111 -0.5729 5dop C17 557 2.323 5.090 3.644 0.1709 1.0042 -0.3479 5dop H29 558 2.376 4.996 3.627 -1.8772 -0.6731 1.9095 5dop H30 559 2.333 5.150 3.553 3.9530 2.1958 0.6921 5dop C16 560 2.379 5.169 3.767 0.2708 0.1554 -1.1220 5dop H27 561 2.318 5.256 3.788 0.6812 -0.1962 2.0480 5dop H28 562 2.367 5.110 3.859 0.5140 1.2586 -0.3645 5dop C15 563 2.529 5.209 3.754 -0.4187 -0.1109 0.6952 5dop H25 564 2.589 5.119 3.767 0.3487 0.1185 -1.0335 5dop H26 565 2.552 5.246 3.654 -1.8946 -0.6468 0.1186 5dop C14 566 2.555 5.321 3.857 0.3319 -0.1147 -0.9882 5dop H23 567 2.487 5.406 3.848 2.5382 2.2252 1.9265 5dop H24 568 2.547 5.278 3.957 1.0372 -0.8640 -1.2407 5dop C13 569 2.692 5.375 3.846 -0.3197 -0.2170 0.1438 5dop H21 570 2.702 5.421 3.748 -1.3579 0.8025 0.4982 5dop H22 571 2.708 5.465 3.906 -0.2799 1.0886 -1.7475 5dop C12 572 2.803 5.267 3.870 -0.7329 -0.4470 -0.5064 5dop H19 573 2.801 5.231 3.973 -0.5871 -0.5555 -0.5389 5dop H20 574 2.791 5.179 3.806 2.8014 -0.9494 -0.6846 5dop C11 575 2.945 5.320 3.840 -0.2253 -0.8416 -0.2463 5dop H17 576 2.946 5.361 3.738 1.3521 -2.8567 -1.1082 5dop H18 577 2.977 5.397 3.910 -1.0259 0.3607 -1.1723 5dop C10 578 3.053 5.205 3.845 1.2351 -0.8342 -0.2869 5dop H16 579 3.068 5.150 3.753 1.9829 -0.4702 -0.3903 5dop C9 580 3.112 5.154 3.954 0.1538 -0.3049 -0.5094 5dop H15 581 3.173 5.065 3.946 0.9978 0.2365 -0.2080 5dop C8 582 3.109 5.201 4.097 0.5480 -0.1645 -0.7293 5dop H13 583 3.004 5.215 4.125 0.4839 -1.7502 -0.0596 5dop H14 584 3.139 5.122 4.166 1.4409 -1.1871 -2.2216 5dop C7 585 3.188 5.335 4.117 0.0217 -0.2489 0.4547 5dop H11 586 3.288 5.321 4.078 1.5382 3.0839 2.6722 5dop H12 587 3.146 5.425 4.070 1.0726 0.1364 0.2310 5dop C6 588 3.210 5.366 4.268 0.3698 -0.0267 -0.4516 5dop H9 589 3.116 5.391 4.317 -0.2358 0.1495 -1.6644 5dop H10 590 3.255 5.284 4.323 -1.0779 1.0488 2.5208 5dop C5 591 3.303 5.491 4.286 -0.2404 0.1490 -0.2463 5dop H7 592 3.395 5.472 4.230 0.4377 -1.0858 1.2195 5dop H8 593 3.240 5.572 4.247 -1.7256 0.1419 1.9712 5dop C4 594 3.358 5.522 4.429 -0.0161 0.1879 0.2887 5dop H5 595 3.424 5.439 4.458 -3.0322 -2.7282 -0.5760 5dop H6 596 3.422 5.610 4.415 0.6939 -0.4382 -0.5100 5dop C3 597 3.256 5.543 4.539 0.6505 0.4935 -0.2294 5dop H3 598 3.185 5.461 4.530 2.1280 -0.6185 -2.8424 5dop H4 599 3.314 5.536 4.632 0.3700 0.4849 -0.0544 5dop C2 600 3.210 5.685 4.521 0.1074 -0.1471 -0.0923 5dop H1 601 3.280 5.755 4.566 -0.7153 -0.0145 1.0452 5dop H2 602 3.192 5.697 4.414 -2.6501 -4.2472 -0.3097 5dop C1 603 3.091 5.713 4.606 -0.0325 0.2210 0.1924 5dop O1 604 3.077 5.655 4.714 0.1783 0.0851 0.0539 5dop O7 605 3.019 5.818 4.563 0.0993 -0.1934 0.5155 5dop C26 606 2.924 5.879 4.659 0.1827 -0.1812 -0.2770 5dop H50 607 2.862 5.795 4.691 0.6546 -1.3719 -2.3208 5dop H51 608 2.981 5.928 4.738 -0.4851 1.7459 -0.9253 5dop C25 609 2.834 5.974 4.577 -0.1752 -0.3297 0.7336 5dop C24 610 2.789 6.101 4.662 -0.4784 0.3881 0.3450 5dop O4 611 2.722 6.065 4.781 0.0526 -0.0591 -0.7596 5dop P1 612 2.739 6.166 4.905 -0.4317 -0.1040 -0.6492 5dop O2 613 2.650 6.143 5.022 -0.3001 0.6087 0.1180 5dop O3 614 2.883 6.169 4.952 0.2273 -0.7956 -0.1524 5dop O5 615 2.705 6.306 4.832 0.1857 0.1676 -0.0291 5dop C23 616 2.572 6.348 4.842 -0.3747 0.8109 -0.1256 5dop C19 617 2.552 6.441 4.962 0.4714 -0.1667 0.2577 5dop N1 618 2.414 6.499 4.976 -0.0243 0.0103 0.4015 5dop C20 619 2.365 6.569 4.846 -0.1478 0.2377 0.0014 5dop H36 620 2.426 6.658 4.829 -1.1387 1.2379 1.4930 5dop H37 621 2.261 6.599 4.857 -0.6069 -0.9968 -0.7737 5dop H38 622 2.370 6.503 4.759 2.6515 1.7579 -1.1241 5dop C21 623 2.411 6.606 5.081 -0.0471 -0.0460 0.0041 5dop H39 624 2.470 6.688 5.043 -2.9690 1.5740 -1.4002 5dop H40 625 2.459 6.567 5.171 2.8975 -4.2205 -2.9445 5dop H41 626 2.307 6.634 5.101 -1.1702 -1.8716 -2.6662 5dop C22 627 2.306 6.395 4.990 0.5308 -0.2100 -0.0677 5dop H42 628 2.336 6.303 4.941 1.7970 0.7432 -1.1566 5dop H43 629 2.210 6.425 4.949 -0.4894 -2.8524 0.2356 5dop H44 630 2.306 6.375 5.097 -0.1059 0.0908 -0.0072 5dop H34 631 2.574 6.384 5.053 1.2091 -0.2081 0.0606 5dop H35 632 2.615 6.530 4.966 -0.2352 0.4654 -1.6017 5dop H45 633 2.545 6.406 4.753 -4.7612 0.1180 0.5352 5dop H46 634 2.498 6.268 4.839 -1.0425 1.4379 -1.6096 5dop H47 635 2.882 6.153 4.685 1.3781 -2.7530 0.5527 5dop H48 636 2.724 6.153 4.592 -1.1333 -1.9963 -0.9415 5dop H49 637 2.892 6.012 4.493 -2.6280 -0.1774 -1.0064 5dop O6 638 2.727 5.894 4.520 0.1297 -0.2847 0.2708 5dop C27 639 2.658 5.952 4.417 -0.4821 0.0310 0.3450 5dop O8 640 2.675 6.068 4.376 -0.1735 -0.1674 0.3288 5dop C28 641 2.557 5.869 4.351 -1.0892 0.1276 -0.2880 5dop H52 642 2.465 5.906 4.397 -0.5106 3.6302 -1.6310 5dop H53 643 2.580 5.766 4.381 0.9947 0.5305 -0.3450 5dop C29 644 2.553 5.888 4.198 -0.4220 -0.1857 -0.6106 5dop H54 645 2.656 5.870 4.164 0.4410 0.7455 1.3802 5dop H55 646 2.508 5.984 4.173 -0.8274 -0.6502 -1.7185 5dop C30 647 2.474 5.776 4.130 -0.2545 -0.6204 0.4446 5dop H56 648 2.429 5.711 4.206 -0.3394 1.2834 2.1355 5dop H57 649 2.548 5.713 4.080 0.7987 -1.4369 2.8434 5dop C31 650 2.359 5.831 4.035 -0.3202 -0.8144 -0.1681 5dop H58 651 2.403 5.910 3.973 0.5316 -1.7667 -0.8191 5dop H59 652 2.286 5.876 4.102 0.0377 -0.2887 -0.1190 5dop C32 653 2.294 5.712 3.957 -0.7669 -0.4530 0.3576 5dop H60 654 2.376 5.658 3.908 -0.0989 1.0934 -0.3197 5dop H61 655 2.244 5.766 3.876 2.9364 1.6096 -0.8234 5dop C33 656 2.197 5.624 4.034 0.0777 0.3047 0.2580 5dop H62 657 2.099 5.671 4.041 0.7786 1.8275 0.3247 5dop H63 658 2.219 5.612 4.141 0.5044 -3.6757 -0.1369 5dop C34 659 2.171 5.491 3.958 0.1817 0.4711 0.2913 5dop H64 660 2.227 5.495 3.864 1.8293 0.3860 1.2259 5dop H65 661 2.064 5.482 3.938 0.1903 0.0975 0.4094 5dop C35 662 2.224 5.367 4.033 -0.4342 0.1254 -0.0138 5dop H66 663 2.319 5.381 4.083 -0.3991 -1.7264 0.5059 5dop C36 664 2.163 5.250 4.042 -0.0286 0.7310 0.0136 5dop H67 665 2.206 5.177 4.111 2.1240 1.4982 -0.4342 5dop C37 666 2.040 5.206 3.966 -0.2600 0.0398 -0.1067 5dop H68 667 2.054 5.107 3.922 2.4358 -0.8702 2.4279 5dop H69 668 2.035 5.272 3.879 2.4629 -0.0167 -0.4081 5dop C38 669 1.905 5.228 4.043 0.1559 0.6921 -0.1082 5dop H70 670 1.824 5.200 3.975 0.6729 -1.7197 0.1687 5dop H71 671 1.878 5.329 4.075 2.0914 1.9066 -2.0404 5dop C39 672 1.898 5.136 4.171 1.0773 0.6630 -0.4261 5dop H72 673 1.959 5.174 4.254 -0.7606 -0.6983 1.6682 5dop H73 674 1.935 5.036 4.149 -0.4843 -0.6289 2.3193 5dop C40 675 1.761 5.128 4.245 0.4059 -0.2670 -0.2062 5dop H74 676 1.688 5.082 4.177 1.1554 -1.7157 -0.0663 5dop H75 677 1.737 5.225 4.287 0.1355 -0.4303 0.0157 5dop C41 678 1.762 5.024 4.352 -0.3912 -0.1702 -0.0203 5dop H76 679 1.849 5.039 4.415 -0.4122 0.1147 -0.0558 5dop H77 680 1.775 4.924 4.311 1.4276 -0.1884 0.5150 5dop C42 681 1.643 5.021 4.446 -0.0010 -0.4420 -0.2310 5dop H78 682 1.552 5.004 4.388 1.0930 -0.7951 -1.9257 5dop H79 683 1.638 5.119 4.495 2.3895 -0.4096 0.0846 5dop C43 684 1.646 4.917 4.556 -0.2966 0.2325 0.2613 5dop H80 685 1.729 4.948 4.620 -0.8876 3.0580 -0.2453 5dop H81 686 1.677 4.823 4.509 -0.1885 0.5357 -0.2778 5dop C44 687 1.506 4.901 4.627 0.2908 -0.0837 0.1116 5dop H82 688 1.503 4.809 4.685 1.5432 0.2124 0.6733 5dop H83 689 1.425 4.902 4.553 -0.4102 1.2906 0.8633 5dop H84 690 1.511 4.987 4.694 1.8851 -2.0056 2.5980 6dop C18 691 2.723 1.302 3.416 0.4071 -0.3888 1.2904 6dop H31 692 2.636 1.339 3.470 0.5847 1.7890 0.1919 6dop H32 693 2.694 1.236 3.334 -0.8550 -1.2062 2.3603 6dop H33 694 2.762 1.394 3.371 -2.1482 0.1216 -0.0643 6dop C17 695 2.834 1.243 3.508 0.2865 -0.7222 0.3176 6dop H29 696 2.790 1.167 3.573 -0.0106 -0.5267 0.3463 6dop H30 697 2.918 1.208 3.448 2.3881 0.5879 2.3206 6dop C16 698 2.886 1.343 3.612 -0.2530 0.1273 0.4903 6dop H27 699 2.921 1.432 3.560 -2.0013 1.3987 1.3866 6dop H28 700 2.802 1.377 3.673 0.5845 1.0113 1.1748 6dop C15 701 3.002 1.294 3.694 -0.1222 -0.2313 -0.5535 6dop H25 702 2.979 1.215 3.766 0.2012 -0.3141 -0.5344 6dop H26 703 3.078 1.251 3.627 -0.4801 -0.3418 -0.8937 6dop C14 704 3.076 1.401 3.770 -0.4963 0.1193 -0.2139 6dop H23 705 3.099 1.480 3.699 -0.8805 1.2488 0.8734 6dop H24 706 3.009 1.442 3.845 -1.3663 -0.0386 -0.8847 6dop C13 707 3.206 1.352 3.831 0.3246 0.0420 -0.5742 6dop H21 708 3.194 1.273 3.905 2.8923 0.1969 0.1047 6dop H22 709 3.267 1.296 3.760 -1.1432 -2.3263 -0.0805 6dop C12 710 3.299 1.451 3.900 -0.1969 0.1889 -0.4926 6dop H19 711 3.318 1.539 3.839 2.4903 0.5061 0.6745 6dop H20 712 3.248 1.489 3.989 0.9903 -0.6388 0.5736 6dop C11 713 3.430 1.377 3.936 -0.0076 0.3471 -0.3082 6dop H17 714 3.407 1.281 3.984 -0.3353 -0.7619 -2.5767 6dop H18 715 3.468 1.334 3.844 -0.6515 -0.6738 -0.1202 6dop C10 716 3.542 1.460 4.006 0.4669 0.4691 -0.6959 6dop H16 717 3.593 1.533 3.943 0.6090 1.3960 0.4638 6dop C9 718 3.588 1.445 4.129 -0.5460 -0.0904 0.6611 6dop H15 719 3.674 1.506 4.157 0.6392 -0.5976 -1.5888 6dop C8 720 3.555 1.343 4.232 0.4189 -0.2406 -0.6146 6dop H13 721 3.490 1.258 4.210 0.7596 -0.9328 0.9327 6dop H14 722 3.647 1.318 4.285 0.3775 -0.2642 -0.5536 6dop C7 723 3.473 1.415 4.344 0.0252 0.1207 0.3297 6dop H11 724 3.382 1.454 4.297 1.7668 0.8250 -2.6965 6dop H12 725 3.440 1.338 4.415 0.1783 0.9173 1.2844 6dop C6 726 3.556 1.525 4.408 0.6903 -0.8721 -0.1845 6dop H9 727 3.643 1.476 4.453 0.7819 -1.7863 -1.3034 6dop H10 728 3.590 1.607 4.345 -0.6548 0.2049 0.4501 6dop C5 729 3.481 1.595 4.524 -0.5997 0.4397 0.0198 6dop H7 730 3.389 1.645 4.494 -0.2928 -0.4221 -2.6138 6dop H8 731 3.457 1.514 4.594 -0.1384 1.0219 0.8574 6dop C4 732 3.567 1.701 4.592 -0.8342 -0.3549 -0.3040 6dop H5 733 3.660 1.660 4.633 -0.4566 1.1636 0.4683 6dop H6 734 3.592 1.781 4.521 -1.5603 1.6417 1.5588 6dop C3 735 3.490 1.773 4.706 -0.5423 0.5416 0.7806 6dop H3 736 3.401 1.820 4.662 -0.7858 -2.2320 -1.9903 6dop H4 737 3.451 1.699 4.777 1.3219 -2.2982 -0.9568 6dop C2 738 3.581 1.875 4.774 0.6022 0.2711 0.1578 6dop H1 739 3.662 1.824 4.827 0.3041 -0.2575 0.1097 6dop H2 740 3.630 1.924 4.690 0.2096 0.7586 0.2084 6dop C1 741 3.503 1.965 4.866 -0.8891 0.3740 0.1087 6dop O1 742 3.384 1.946 4.890 -0.9561 -0.6018 0.3376 6dop O7 743 3.577 2.057 4.927 -0.5428 0.9936 0.1380 6dop C26 744 3.512 2.139 5.022 -0.0749 -0.0417 0.0966 6dop H50 745 3.437 2.198 4.969 0.6771 -0.8833 -2.0165 6dop H51 746 3.462 2.077 5.097 -1.7111 0.8041 -0.2508 6dop C25 747 3.619 2.208 5.095 0.2903 0.3895 -0.2706 6dop C24 748 3.582 2.265 5.233 0.2483 0.5350 -0.3366 6dop O4 749 3.688 2.336 5.297 -0.3917 -0.1242 -0.1044 6dop P1 750 3.660 2.439 5.416 -0.1875 -0.6759 -0.1183 6dop O2 751 3.536 2.409 5.489 0.3086 -0.0570 -0.1891 6dop O3 752 3.767 2.435 5.521 -0.1142 0.3374 -0.0260 6dop O5 753 3.637 2.578 5.336 -0.4573 -1.0017 -0.0875 6dop C23 754 3.749 2.673 5.327 0.0957 -0.5897 -0.5848 6dop C19 755 3.736 2.772 5.450 0.4095 0.0920 0.2878 6dop N1 756 3.856 2.871 5.452 -0.1997 0.4282 0.2220 6dop C20 757 3.832 2.963 5.563 -0.0215 0.0499 -0.1092 6dop H36 758 3.725 2.984 5.551 0.3141 1.4822 -0.8864 6dop H37 759 3.899 3.048 5.545 -2.0791 1.9498 0.6948 6dop H38 760 3.852 2.914 5.658 1.9469 -1.2704 -1.1189 6dop C21 761 3.862 2.948 5.327 -0.0466 -0.3495 0.5758 6dop H39 762 3.870 2.880 5.242 -0.7584 -1.4075 1.3275 6dop H40 763 3.946 3.017 5.338 0.9702 -1.4836 0.1831 6dop H41 764 3.768 2.998 5.305 0.5810 -0.3507 -2.5885 6dop C22 765 3.991 2.799 5.477 -0.2612 0.0466 0.5102 6dop H42 766 3.972 2.711 5.539 -0.9393 -0.0950 0.1097 6dop H43 767 4.060 2.869 5.524 -2.2984 1.9603 0.8385 6dop H44 768 4.026 2.767 5.379 -0.2739 0.1854 0.4592 6dop H34 769 3.647 2.835 5.442 -1.4739 -2.3155 1.0915 6dop H35 770 3.735 2.717 5.544 0.2487 0.7519 0.6769 6dop H45 771 3.847 2.625 5.326 -0.0067 -0.8807 1.1523 6dop H46 772 3.744 2.738 5.239 0.4910 0.9099 0.4528 6dop H47 773 3.493 2.327 5.220 0.4396 0.8214 -0.2742 6dop H48 774 3.561 2.174 5.289 1.0121 1.2321 1.1241 6dop H49 775 3.705 2.140 5.104 0.6875 0.9090 -0.0448 6dop O6 776 3.647 2.327 5.012 0.2669 0.2066 0.2847 6dop C27 777 3.773 2.379 5.013 0.1562 0.4194 0.2551 6dop O8 778 3.873 2.309 5.035 -0.3093 0.0701 -0.2930 6dop C28 779 3.794 2.506 4.931 1.2518 0.1844 -0.5159 6dop H52 780 3.851 2.581 4.986 2.2248 -0.5929 -0.4227 6dop H53 781 3.699 2.549 4.899 1.3428 -0.2022 -1.3595 6dop C29 782 3.871 2.484 4.798 0.2540 1.1998 -0.3619 6dop H54 783 3.835 2.390 4.756 -0.9317 0.8905 1.2524 6dop H55 784 3.979 2.476 4.815 0.1485 -2.1482 -0.6733 6dop C30 785 3.820 2.588 4.696 -0.0590 -0.9484 0.4849 6dop H56 786 3.809 2.688 4.739 -1.4573 -1.1621 0.6421 6dop H57 787 3.728 2.564 4.644 0.4647 0.9654 -1.4732 6dop C31 788 3.935 2.610 4.583 -0.2164 0.0014 0.1204 6dop H58 789 4.029 2.629 4.634 0.6180 0.6385 -1.6172 6dop H59 790 3.912 2.692 4.515 -0.9123 -1.5941 -1.6439 6dop C32 791 3.963 2.482 4.494 0.7411 0.2533 -0.0927 6dop H60 792 3.866 2.455 4.452 0.4059 -0.0305 0.8361 6dop H61 793 3.980 2.387 4.545 0.4731 -0.0726 -0.6032 6dop C33 794 4.060 2.502 4.373 -0.3736 -0.4933 0.0839 6dop H62 795 4.165 2.524 4.394 -0.2050 -0.7138 -0.5147 6dop H63 796 4.022 2.582 4.311 1.4193 0.8011 0.5774 6dop C34 797 4.049 2.363 4.300 -0.2189 -0.3083 0.4117 6dop H64 798 3.946 2.354 4.263 0.7935 -1.5655 -2.3358 6dop H65 799 4.063 2.285 4.375 1.0276 0.8447 1.4198 6dop C35 800 4.145 2.368 4.187 0.4508 0.4281 0.3724 6dop H66 801 4.231 2.306 4.211 1.0400 1.0843 -0.0119 6dop C36 802 4.136 2.422 4.068 -0.5898 -0.3071 0.3159 6dop H67 803 4.217 2.409 3.997 -1.0417 1.5794 -0.6142 6dop C37 804 4.018 2.501 4.010 -0.2098 0.0050 -0.1845 6dop H68 805 3.948 2.502 4.094 1.3958 1.0762 1.2138 6dop H69 806 3.981 2.449 3.921 -1.3192 -1.5444 1.1325 6dop C38 807 4.052 2.653 3.978 0.2208 0.4057 0.1926 6dop H70 808 4.129 2.655 3.900 1.6129 0.1004 1.5156 6dop H71 809 4.096 2.707 4.062 0.6180 2.7919 -1.4226 6dop C39 810 3.933 2.739 3.913 0.2433 -0.6899 0.3455 6dop H72 811 3.840 2.745 3.969 -0.4780 1.1858 -0.9525 6dop H73 812 3.911 2.692 3.817 0.0272 0.6337 -0.2891 6dop C40 813 3.969 2.891 3.891 0.2276 -0.1017 -0.7204 6dop H74 814 4.068 2.885 3.845 -0.3927 1.2705 -2.3232 6dop H75 815 3.980 2.936 3.990 -3.6536 0.7305 -0.5066 6dop C41 816 3.870 2.984 3.819 0.4150 0.1576 -0.6425 6dop H76 817 3.772 2.993 3.867 0.4588 -1.3267 -0.2028 6dop H77 818 3.846 2.934 3.725 -1.6240 0.2913 -0.2419 6dop C42 819 3.941 3.119 3.798 0.1888 0.1682 0.8522 6dop H78 820 4.034 3.093 3.747 1.1585 3.3928 0.7564 6dop H79 821 3.971 3.155 3.896 -0.0601 -0.3622 1.1290 6dop C43 822 3.871 3.223 3.711 -0.2354 -0.3061 0.0548 6dop H80 823 3.780 3.258 3.761 -0.5841 -2.7485 1.2932 6dop H81 824 3.848 3.167 3.620 -0.4855 -1.7674 0.9755 6dop C44 825 3.961 3.347 3.687 0.1464 0.5116 0.2468 6dop H82 826 3.947 3.422 3.765 1.3343 1.6385 -0.5665 6dop H83 827 3.919 3.399 3.601 -3.5516 -2.8211 -0.2217 6dop H84 828 4.067 3.321 3.684 0.4549 1.3424 2.4635 7dop C18 829 0.808 0.540 3.965 0.2975 -0.2831 0.3822 7dop H31 830 0.869 0.466 3.913 0.7273 1.2316 -1.3583 7dop H32 831 0.771 0.503 4.061 -0.4438 -0.0722 0.1857 7dop H33 832 0.869 0.631 3.966 -0.9711 0.5994 1.0744 7dop C17 833 0.677 0.567 3.878 -0.7368 -0.3687 0.0504 7dop H29 834 0.708 0.591 3.776 0.9719 -0.6303 0.4752 7dop H30 835 0.617 0.476 3.875 -1.3298 -0.0729 1.7388 7dop C16 836 0.581 0.676 3.918 -0.0818 -0.0120 -0.4863 7dop H27 837 0.497 0.681 3.849 -0.2332 -0.8859 -0.3728 7dop H28 838 0.539 0.656 4.016 0.6514 1.3881 0.1454 7dop C15 839 0.649 0.818 3.925 -0.7800 0.2849 0.0643 7dop H25 840 0.712 0.836 4.012 -1.0453 1.7977 -0.0389 7dop H26 841 0.719 0.826 3.842 1.5690 -3.5144 1.4158 7dop C14 842 0.544 0.920 3.922 0.4255 -0.4161 -0.4373 7dop H23 843 0.475 0.894 3.841 0.7309 -0.0209 -0.8255 7dop H24 844 0.487 0.918 4.015 3.0072 1.7082 1.3239 7dop C13 845 0.600 1.062 3.903 -0.8030 0.7590 0.1699 7dop H21 846 0.692 1.062 3.962 -0.9334 -2.1731 0.5674 7dop H22 847 0.632 1.069 3.799 -0.6823 1.5287 0.2557 7dop C12 848 0.504 1.180 3.922 -0.6095 -0.5732 0.6975 7dop H19 849 0.535 1.280 3.890 -2.2796 0.3834 1.8716 7dop H20 850 0.406 1.155 3.879 -0.3315 1.2538 -1.1402 7dop C11 851 0.464 1.193 4.070 0.0850 -0.0888 0.0207 7dop H17 852 0.452 1.300 4.091 0.1294 -0.2576 0.9468 7dop H18 853 0.375 1.134 4.094 0.6162 -0.5789 0.8075 7dop C10 854 0.575 1.163 4.171 -0.2205 -0.4516 -0.0432 7dop H16 855 0.660 1.231 4.183 -0.7221 -0.0106 1.1833 7dop C9 856 0.570 1.086 4.271 -0.4215 -0.6917 0.2294 7dop H15 857 0.483 1.022 4.283 -2.1395 1.2201 -1.3158 7dop C8 858 0.683 1.091 4.378 -0.4887 -0.9044 -0.0131 7dop H13 859 0.693 0.992 4.423 -0.8352 -0.2508 1.5962 7dop H14 860 0.773 1.119 4.323 -0.0309 1.1521 1.6756 7dop C7 861 0.670 1.194 4.489 -1.0127 0.3279 0.3362 7dop H11 862 0.766 1.187 4.541 -0.7440 1.1278 -0.0360 7dop H12 863 0.657 1.298 4.456 1.8592 0.4894 -0.5467 7dop C6 864 0.562 1.149 4.589 0.6528 0.3204 0.5946 7dop H9 865 0.466 1.145 4.538 -0.8957 -0.0958 3.3855 7dop H10 866 0.599 1.053 4.624 -0.0272 0.6400 2.2476 7dop C5 867 0.552 1.249 4.717 -0.4255 0.7933 -0.3812 7dop H7 868 0.645 1.263 4.773 -0.5676 0.7579 -0.1347 7dop H8 869 0.523 1.349 4.683 -1.6036 1.2224 1.7462 7dop C4 870 0.444 1.212 4.815 1.0283 0.3340 0.6406 7dop H5 871 0.361 1.183 4.750 1.9386 0.9511 -0.8340 7dop H6 872 0.475 1.124 4.872 -0.7684 -2.2024 -1.9846 7dop C3 873 0.400 1.330 4.907 0.2485 -0.0864 -0.2072 7dop H3 874 0.317 1.386 4.864 0.8034 -0.8062 -2.3305 7dop H4 875 0.371 1.281 5.001 3.2901 -1.4243 0.1740 7dop C2 876 0.509 1.427 4.942 -0.2804 0.0793 -0.7322 7dop H1 877 0.599 1.368 4.957 -1.3856 -1.5120 -0.1776 7dop H2 878 0.530 1.506 4.869 1.3116 0.5606 0.2160 7dop C1 879 0.487 1.506 5.067 0.2009 0.0902 -0.2627 7dop O1 880 0.399 1.467 5.146 0.2071 0.0954 0.2580 7dop O7 881 0.563 1.611 5.089 -0.0348 0.1677 -0.0525 7dop C26 882 0.550 1.692 5.213 -0.3529 -0.2741 0.7660 7dop H50 883 0.445 1.723 5.212 0.3722 2.4645 -1.1106 7dop H51 884 0.570 1.635 5.304 1.2805 -3.7376 -1.5414 7dop C25 885 0.637 1.821 5.206 0.1497 -0.0876 -0.2370 7dop C24 886 0.642 1.888 5.345 -0.5485 -0.0748 0.3495 7dop O4 887 0.506 1.902 5.392 -0.2758 0.7616 0.6428 7dop P1 888 0.471 2.009 5.514 0.1488 0.0206 0.2871 7dop O2 889 0.578 2.102 5.560 -0.0494 -0.1895 0.1178 7dop O3 890 0.363 2.105 5.479 -0.2310 -0.1003 0.1414 7dop O5 891 0.419 1.922 5.638 -0.2647 0.0783 -0.4780 7dop C23 892 0.520 1.880 5.735 0.2182 0.5946 -1.0853 7dop C19 893 0.452 1.837 5.860 -0.1247 -0.5720 -0.6719 7dop N1 894 0.546 1.771 5.959 -0.0007 -0.0573 -0.1988 7dop C20 895 0.594 1.634 5.904 -0.7263 -0.3808 0.3901 7dop H36 896 0.505 1.573 5.892 -1.5758 0.8584 0.1452 7dop H37 897 0.682 1.602 5.961 0.5575 0.3458 -1.1070 7dop H38 898 0.635 1.662 5.807 -1.2923 1.1466 0.5610 7dop C21 899 0.461 1.735 6.070 0.7348 -0.1321 0.1793 7dop H39 900 0.529 1.700 6.147 -0.6354 -0.0780 1.4484 7dop H40 901 0.410 1.647 6.029 1.1624 0.4552 -1.7266 7dop H41 902 0.394 1.818 6.093 0.4185 0.2282 -1.8494 7dop C22 903 0.663 1.869 5.998 0.0850 -0.1249 -0.3448 7dop H42 904 0.719 1.891 5.907 0.8470 1.9884 0.5679 7dop H43 905 0.727 1.820 6.072 0.3275 0.7272 0.0150 7dop H44 906 0.620 1.957 6.046 -0.1478 -0.2494 -0.3228 7dop H34 907 0.414 1.923 5.915 -0.7664 -1.8973 1.0564 7dop H35 908 0.368 1.769 5.842 -1.4394 -0.2775 3.2938 7dop H45 909 0.571 1.794 5.691 -0.1676 -0.8164 1.0705 7dop H46 910 0.590 1.963 5.750 0.3319 0.1929 0.8214 7dop H47 911 0.701 1.834 5.419 -1.0411 3.0515 3.2630 7dop H48 912 0.690 1.986 5.336 0.6526 -0.5117 1.6098 7dop H49 913 0.738 1.780 5.200 0.2244 0.1543 -0.6197 7dop O6 914 0.603 1.908 5.089 -0.0289 -0.5708 0.0780 7dop C27 915 0.698 1.983 5.024 0.0128 -0.2909 -0.6087 7dop O8 916 0.817 1.983 5.045 0.1051 0.4910 -0.1681 7dop C28 917 0.636 2.055 4.906 -0.2580 -0.1806 0.9713 7dop H52 918 0.630 2.162 4.928 1.0605 -0.0489 0.7706 7dop H53 919 0.534 2.025 4.882 -0.0864 1.2674 -1.9505 7dop C29 920 0.714 2.038 4.775 -0.3107 -0.6450 0.2875 7dop H54 921 0.724 1.930 4.763 -1.6634 -0.9022 1.2369 7dop H55 922 0.814 2.079 4.792 -0.4812 0.1645 -0.5963 7dop C30 923 0.633 2.093 4.653 0.1496 0.4538 -0.3266 7dop H56 924 0.635 2.202 4.657 2.2800 0.4596 -0.1941 7dop H57 925 0.532 2.056 4.670 0.2014 0.4040 -0.1266 7dop C31 926 0.686 2.038 4.518 -0.0221 0.1620 0.4787 7dop H58 927 0.655 1.935 4.499 -0.1916 0.5066 -1.2743 7dop H59 928 0.795 2.045 4.517 0.2100 -2.2184 -1.3659 7dop C32 929 0.611 2.102 4.401 -0.0231 -0.1991 0.2599 7dop H60 930 0.630 2.209 4.398 0.1232 -0.1794 1.2484 7dop H61 931 0.503 2.106 4.414 -0.0092 0.9969 0.1292 7dop C33 932 0.643 2.038 4.267 0.0718 0.4787 -0.4439 7dop H62 933 0.549 2.053 4.214 -1.1422 -2.5609 0.6220 7dop H63 934 0.656 1.929 4.273 -0.8330 0.3722 -0.4056 7dop C34 935 0.757 2.105 4.190 -0.3155 -0.1856 0.4938 7dop H64 936 0.732 2.209 4.168 1.1543 0.3840 1.3885 7dop H65 937 0.771 2.059 4.092 -2.8506 -2.5696 1.1172 7dop C35 938 0.891 2.097 4.266 0.5857 -0.5401 0.0164 7dop H66 939 0.928 2.001 4.302 -1.3760 -0.2910 3.1414 7dop C36 940 0.963 2.206 4.311 -0.4325 -0.0185 0.6931 7dop H67 941 1.052 2.183 4.368 0.3520 -1.6255 -1.0741 7dop C37 942 0.922 2.352 4.280 0.2218 -0.0083 -0.3631 7dop H68 943 0.950 2.403 4.373 -0.7620 -0.4911 0.2162 7dop H69 944 0.818 2.377 4.260 0.1844 0.1558 0.0198 7dop C38 945 0.986 2.395 4.152 -0.0507 0.0690 0.4826 7dop H70 946 0.962 2.313 4.083 -0.4152 0.0640 0.6092 7dop H71 947 1.094 2.392 4.165 0.3119 -0.7577 -2.1479 7dop C39 948 0.941 2.525 4.099 0.6317 -0.7337 0.8080 7dop H72 949 0.945 2.590 4.186 0.0553 1.0967 -0.4714 7dop H73 950 0.833 2.517 4.079 0.9446 -1.4594 -0.7684 7dop C40 951 1.005 2.578 3.969 0.4213 0.2990 -0.1566 7dop H74 952 1.114 2.579 3.968 0.4332 1.9257 -1.6365 7dop H75 953 0.975 2.683 3.963 1.2656 0.5518 -0.0705 7dop C41 954 0.956 2.497 3.850 -0.3920 0.1746 0.4392 7dop H76 955 0.847 2.496 3.848 -0.4013 0.3778 0.7998 7dop H77 956 0.994 2.395 3.860 -2.2290 -0.4865 1.1183 7dop C42 957 0.997 2.555 3.706 -0.3838 0.3741 -0.4385 7dop H78 958 0.941 2.647 3.688 2.5371 2.3123 -0.2899 7dop H79 959 0.976 2.481 3.629 0.5090 2.0053 -2.3295 7dop C43 960 1.146 2.591 3.699 -0.2009 0.8947 -0.6897 7dop H80 961 1.197 2.526 3.770 -0.4826 0.4290 -0.9038 7dop H81 962 1.166 2.693 3.731 -0.9934 1.6762 -2.5167 7dop C44 963 1.214 2.569 3.566 -0.4992 -0.2743 -0.5064 7dop H82 964 1.178 2.640 3.491 0.5291 2.3539 1.3694 7dop H83 965 1.192 2.468 3.530 -0.6428 -0.3222 -0.2825 7dop H84 966 1.321 2.588 3.574 -0.8551 0.9840 2.5034 8dop C18 967 1.417 0.194 4.280 -0.4070 -0.6500 -0.0596 8dop H31 968 1.439 0.219 4.384 -1.9943 2.4312 -0.3681 8dop H32 969 1.449 0.279 4.220 -1.1736 -0.4120 -0.1404 8dop H33 970 1.470 0.102 4.255 -0.3193 -1.6174 3.2086 8dop C17 971 1.267 0.164 4.280 -0.8503 0.3654 0.3250 8dop H29 972 1.243 0.100 4.195 -1.6419 -0.3798 1.0903 8dop H30 973 1.238 0.113 4.372 -0.5361 0.1718 0.3166 8dop C16 974 1.192 0.298 4.264 -0.4003 -0.3442 0.1836 8dop H27 975 1.208 0.352 4.358 0.7725 -0.7534 0.2296 8dop H28 976 1.243 0.350 4.183 1.2758 -0.4552 1.1139 8dop C15 977 1.039 0.288 4.234 -0.1997 0.1997 -0.5262 8dop H25 978 1.010 0.381 4.184 3.4215 1.2753 -0.9320 8dop H26 979 1.013 0.204 4.170 -0.6842 0.6717 -0.9646 8dop C14 980 0.952 0.265 4.358 -0.0038 0.0790 0.0911 8dop H23 981 0.975 0.168 4.403 1.6257 0.8849 1.0912 8dop H24 982 0.981 0.328 4.443 -0.3189 0.2106 0.1044 8dop C13 983 0.808 0.271 4.320 -0.3588 -1.1661 0.1731 8dop H21 984 0.799 0.355 4.251 -0.8960 -1.1608 0.2446 8dop H22 985 0.780 0.178 4.270 -0.6079 -0.2784 -1.4000 8dop C12 986 0.715 0.292 4.447 -0.1223 -0.4425 -0.1378 8dop H19 987 0.613 0.272 4.414 0.3066 -0.9359 -1.2136 8dop H20 988 0.745 0.219 4.522 -0.3150 -0.6738 -0.2828 8dop C11 989 0.713 0.443 4.502 -0.0632 0.4473 0.4683 8dop H17 990 0.639 0.445 4.583 -1.0939 1.6798 -0.4680 8dop H18 991 0.808 0.474 4.546 -0.6202 0.2698 1.8427 8dop C10 992 0.676 0.535 4.393 -1.0974 -0.4086 0.0248 8dop H16 993 0.579 0.512 4.349 -0.2052 -2.4624 -1.0223 8dop C9 994 0.752 0.631 4.330 0.0845 -0.0607 0.4153 8dop H15 995 0.701 0.691 4.254 0.6749 0.3497 0.3386 8dop C8 996 0.894 0.663 4.360 -0.2839 -0.1257 0.0396 8dop H13 997 0.952 0.573 4.379 1.6012 0.5168 -2.1689 8dop H14 998 0.938 0.675 4.261 2.5119 -1.2882 1.0397 8dop C7 999 0.913 0.779 4.458 0.8065 0.0996 -0.0784 8dop H11 1000 1.019 0.805 4.465 0.7549 0.0427 1.3301 8dop H12 1001 0.862 0.865 4.415 -0.9958 -1.0039 -0.2315 8dop C6 1002 0.868 0.751 4.604 -0.3858 -0.8414 0.0417 8dop H9 1003 0.766 0.713 4.607 -0.4846 -0.6439 -0.7236 8dop H10 1004 0.929 0.666 4.637 0.0038 -1.2994 -1.7662 8dop C5 1005 0.883 0.872 4.695 0.0702 -0.2796 -0.1566 8dop H7 1006 0.979 0.922 4.678 -0.1242 -0.2644 -1.3363 8dop H8 1007 0.809 0.950 4.677 2.1169 1.8114 -0.0627 8dop C4 1008 0.885 0.822 4.833 0.1839 -0.4024 -0.3312 8dop H5 1009 0.809 0.744 4.838 -0.1943 0.0453 2.1601 8dop H6 1010 0.985 0.789 4.862 0.9414 0.3278 -1.9724 8dop C3 1011 0.852 0.921 4.948 0.2679 -0.2282 0.4237 8dop H3 1012 0.872 0.871 5.043 1.4142 -0.3133 0.1442 8dop H4 1013 0.916 1.009 4.937 0.1237 -0.1042 0.5691 8dop C2 1014 0.704 0.975 4.941 0.0093 0.1552 -0.2425 8dop H1 1015 0.700 1.036 4.851 0.1711 3.1226 1.6153 8dop H2 1016 0.627 0.898 4.952 -0.2778 0.3595 -0.7801 8dop C1 1017 0.686 1.064 5.060 0.6025 0.2586 -0.3572 8dop O1 1018 0.623 1.025 5.158 -0.9770 -0.3629 0.4275 8dop O7 1019 0.751 1.184 5.064 -0.7053 -0.0408 -0.6011 8dop C26 1020 0.752 1.271 5.183 0.1851 0.0344 0.3753 8dop H50 1021 0.654 1.312 5.205 0.4662 -0.0864 1.9648 8dop H51 1022 0.762 1.208 5.272 1.6714 2.0121 1.6856 8dop C25 1023 0.866 1.367 5.162 -0.0936 0.1577 0.3901 8dop C24 1024 0.889 1.440 5.298 0.0896 -0.1329 0.0153 8dop O4 1025 0.762 1.491 5.354 -0.0174 -0.1515 0.4885 8dop P1 1026 0.780 1.548 5.501 0.2545 -0.3239 -0.1793 8dop O2 1027 0.893 1.648 5.512 -0.0080 -0.4364 0.1569 8dop O3 1028 0.647 1.614 5.541 0.0080 -0.1348 -0.0014 8dop O5 1029 0.808 1.414 5.581 -0.8899 0.5128 -0.1779 8dop C23 1030 0.730 1.387 5.698 0.7167 -0.1062 -0.2210 8dop C19 1031 0.746 1.239 5.735 0.3110 0.7568 -0.3901 8dop N1 1032 0.898 1.195 5.766 0.1306 -0.0286 0.6857 8dop C20 1033 0.976 1.173 5.637 -0.2489 -0.2738 0.4609 8dop H36 1034 0.991 1.269 5.589 -1.9166 0.6531 1.7009 8dop H37 1035 0.914 1.102 5.580 -0.2982 -0.5257 0.8259 8dop H38 1036 1.073 1.138 5.672 0.3165 0.4089 -0.3650 8dop C21 1037 0.890 1.073 5.848 -0.1788 -0.8149 -0.7174 8dop H39 1038 0.852 1.110 5.943 -0.9415 -0.6061 -1.0939 8dop H40 1039 0.988 1.028 5.865 0.0106 -0.5492 -1.0970 8dop H41 1040 0.812 1.003 5.818 -1.6809 0.4710 0.0689 8dop C22 1041 0.978 1.299 5.841 0.8928 0.4629 0.4530 8dop H42 1042 0.923 1.339 5.926 -0.6985 -0.7697 0.0532 8dop H43 1043 0.987 1.373 5.761 1.0301 -1.1172 -1.0815 8dop H44 1044 1.080 1.262 5.856 1.5009 0.7650 -2.2588 8dop H34 1045 0.683 1.210 5.819 -0.5460 -2.2631 -1.9155 8dop H35 1046 0.720 1.175 5.651 -0.2671 -2.1779 1.8678 8dop H45 1047 0.752 1.448 5.785 -1.0749 0.0891 0.1280 8dop H46 1048 0.626 1.405 5.672 0.2878 -3.2642 -1.1606 8dop H47 1049 0.929 1.365 5.367 0.1160 1.5032 1.8694 8dop H48 1050 0.966 1.518 5.298 -0.5073 0.5021 1.5445 8dop H49 1051 0.956 1.314 5.131 0.1973 1.4983 -1.2345 8dop O6 1052 0.827 1.470 5.067 -0.3600 0.2949 -0.3777 8dop C27 1053 0.932 1.545 5.014 -0.6142 -0.9742 -0.0134 8dop O8 1054 1.049 1.534 5.046 0.3832 -0.3954 -0.1636 8dop C28 1055 0.878 1.653 4.917 0.3251 0.2575 0.0744 8dop H52 1056 0.946 1.738 4.925 -0.1378 0.7576 -1.1425 8dop H53 1057 0.771 1.672 4.927 0.1874 0.0646 -0.9489 8dop C29 1058 0.884 1.590 4.777 -0.1054 0.1506 -0.2112 8dop H54 1059 0.812 1.509 4.762 1.0006 -1.2035 1.4074 8dop H55 1060 0.982 1.551 4.750 -0.0954 -1.9867 2.4893 8dop C30 1061 0.844 1.687 4.667 -0.5837 0.6383 0.0067 8dop H56 1062 0.883 1.786 4.691 1.4565 -0.3191 0.9541 8dop H57 1063 0.736 1.682 4.651 -0.8475 -3.8300 1.7447 8dop C31 1064 0.914 1.640 4.532 -0.4326 -0.1004 -0.6003 8dop H58 1065 0.904 1.534 4.506 -2.8149 -0.2226 0.5198 8dop H59 1066 1.022 1.651 4.540 -0.0665 -2.0428 -1.9791 8dop C32 1067 0.865 1.735 4.416 0.2060 -0.0840 -0.0236 8dop H60 1068 0.892 1.828 4.465 2.6201 0.0038 -1.3926 8dop H61 1069 0.756 1.722 4.408 0.2504 -1.1204 0.7305 8dop C33 1070 0.930 1.713 4.279 0.2846 0.3617 0.7400 8dop H62 1071 1.038 1.720 4.283 0.3481 0.6797 -0.8194 8dop H63 1072 0.900 1.798 4.217 -1.1584 -0.6685 -0.0608 8dop C34 1073 0.897 1.574 4.213 0.3175 0.0367 0.3040 8dop H64 1074 0.935 1.509 4.292 1.5418 -0.0629 -0.3440 8dop H65 1075 0.957 1.557 4.124 0.8993 -3.0974 1.1494 8dop C35 1076 0.746 1.550 4.195 -0.2314 0.0889 0.7725 8dop H66 1077 0.699 1.499 4.279 0.3655 0.6859 1.4825 8dop C36 1078 0.668 1.562 4.090 0.1732 0.3555 -0.1354 8dop H67 1079 0.571 1.514 4.103 1.4662 -2.4377 0.1142 8dop C37 1080 0.709 1.611 3.954 -0.4508 0.2108 0.3670 8dop H68 1081 0.791 1.684 3.950 0.2385 -0.6198 -1.1218 8dop H69 1082 0.617 1.650 3.909 -0.3176 -0.7969 -0.8303 8dop C38 1083 0.770 1.491 3.872 -0.1257 0.0581 -0.3024 8dop H70 1084 0.694 1.413 3.862 -2.3420 2.0404 0.1453 8dop H71 1085 0.856 1.448 3.924 0.4750 0.3595 -1.0325 8dop C39 1086 0.822 1.536 3.729 0.1943 0.0426 -0.0970 8dop H72 1087 0.907 1.602 3.750 1.5176 -0.9446 -2.0620 8dop H73 1088 0.741 1.582 3.672 0.5479 0.1536 -0.5128 8dop C40 1089 0.884 1.414 3.654 -0.4982 -0.3932 -0.1946 8dop H74 1090 0.806 1.340 3.638 -2.0936 1.2912 -0.5354 8dop H75 1091 0.952 1.367 3.725 -0.2969 2.0377 1.3326 8dop C41 1092 0.936 1.446 3.515 -0.1531 0.6039 0.2799 8dop H76 1093 0.856 1.499 3.462 -2.2447 0.2658 2.8743 8dop H77 1094 0.950 1.351 3.464 -1.3765 0.3616 0.3533 8dop C42 1095 1.067 1.529 3.506 0.3614 0.1074 -0.0526 8dop H78 1096 1.045 1.626 3.551 2.4000 1.6045 -2.0509 8dop H79 1097 1.079 1.562 3.403 0.1828 -2.0657 -0.8324 8dop C43 1098 1.191 1.461 3.568 -0.1460 -0.1888 0.1832 8dop H80 1099 1.221 1.368 3.519 1.7548 0.7030 -0.4494 8dop H81 1100 1.165 1.440 3.672 -2.1576 -1.1231 -0.4569 8dop C44 1101 1.307 1.564 3.564 0.0217 -0.6954 0.0027 8dop H82 1102 1.396 1.507 3.591 -0.7566 -3.1331 -2.1559 8dop H83 1103 1.306 1.638 3.643 0.4286 -0.2154 -0.4323 8dop H84 1104 1.323 1.603 3.463 -3.2519 0.5965 -0.1285 9dop C18 1105 2.456 1.397 2.910 -0.0626 0.0772 0.1470 9dop H31 1106 2.468 1.502 2.882 1.4641 1.2003 4.2819 9dop H32 1107 2.351 1.372 2.894 -0.1683 0.9410 -0.6293 9dop H33 1108 2.529 1.333 2.860 1.7506 -0.1665 2.9292 9dop C17 1109 2.481 1.374 3.063 0.4529 0.2264 -0.5127 9dop H29 1110 2.488 1.266 3.076 2.1389 0.4337 0.6932 9dop H30 1111 2.580 1.410 3.093 0.5372 -0.3486 -0.0966 9dop C16 1112 2.360 1.428 3.145 -0.0825 -0.4312 -0.0639 9dop H27 1113 2.350 1.535 3.127 1.1018 -0.3784 -0.5332 9dop H28 1114 2.272 1.380 3.102 -1.2172 0.6647 0.9551 9dop C15 1115 2.366 1.399 3.299 0.0426 0.3973 -0.8891 9dop H25 1116 2.359 1.291 3.313 1.1423 0.5088 0.8564 9dop H26 1117 2.455 1.439 3.348 -0.2400 -0.0908 0.0519 9dop C14 1118 2.231 1.445 3.363 -0.3586 -0.1487 0.0910 9dop H23 1119 2.216 1.553 3.348 -1.6062 -0.1405 1.2286 9dop H24 1120 2.154 1.389 3.309 1.2565 -1.5666 -0.8187 9dop C13 1121 2.234 1.433 3.516 -0.2639 -0.1406 -0.3856 9dop H21 1122 2.281 1.338 3.542 0.0402 -0.1429 -0.9311 9dop H22 1123 2.293 1.516 3.555 0.5357 -1.5352 1.5286 9dop C12 1124 2.093 1.458 3.576 -0.9075 0.0306 -0.4029 9dop H19 1125 2.057 1.561 3.569 -2.3329 -0.3660 0.7359 9dop H20 1126 2.029 1.391 3.517 -2.6945 -0.0598 1.5227 9dop C11 1127 2.092 1.425 3.725 -0.2387 -0.3637 -0.1130 9dop H17 1128 1.990 1.421 3.764 0.5481 0.1152 2.1814 9dop H18 1129 2.137 1.327 3.742 1.0561 -0.0098 -1.3430 9dop C10 1130 2.162 1.540 3.802 -0.2961 -0.1329 0.3195 9dop H16 1131 2.139 1.642 3.769 -1.7415 -0.5336 0.0373 9dop C9 1132 2.258 1.521 3.895 0.0948 0.2178 0.0741 9dop H15 1133 2.296 1.421 3.914 0.8904 0.7797 1.6650 9dop C8 1134 2.329 1.636 3.968 -0.4610 0.0060 -0.2731 9dop H13 1135 2.429 1.630 3.924 0.6524 -2.3196 2.2701 9dop H14 1136 2.293 1.734 3.938 -0.1639 0.2519 0.1607 9dop C7 1137 2.323 1.620 4.126 0.1001 -0.8329 -0.4060 9dop H11 1138 2.224 1.647 4.163 0.9961 0.4113 1.2274 9dop H12 1139 2.341 1.517 4.160 0.0175 -0.9749 -0.7873 9dop C6 1140 2.437 1.707 4.193 0.0321 0.2370 0.3753 9dop H9 1141 2.525 1.647 4.168 -1.2473 -1.2628 -0.7031 9dop H10 1142 2.439 1.809 4.152 4.1192 0.0717 -0.2692 9dop C5 1143 2.422 1.697 4.347 -0.1265 0.7440 0.2925 9dop H7 1144 2.339 1.760 4.380 0.3034 1.2897 0.3288 9dop H8 1145 2.408 1.596 4.386 -1.4799 2.0303 3.4840 9dop C4 1146 2.542 1.741 4.429 0.1094 -0.2192 -0.1056 9dop H5 1147 2.522 1.725 4.535 1.3058 -0.3529 0.1078 9dop H6 1148 2.633 1.688 4.399 0.3037 0.0231 0.0606 9dop C3 1149 2.553 1.898 4.414 -0.1073 -0.2463 0.4632 9dop H3 1150 2.583 1.925 4.312 2.3158 0.9976 1.4088 9dop H4 1151 2.460 1.940 4.451 -0.3121 -0.4510 0.1826 9dop C2 1152 2.666 1.956 4.504 -0.9751 0.0181 -0.0665 9dop H1 1153 2.755 1.946 4.441 -1.5430 -0.0029 -0.8883 9dop H2 1154 2.656 2.065 4.497 1.6054 0.6487 3.4018 9dop C1 1155 2.679 1.917 4.655 0.3347 0.7728 -0.6325 9dop O1 1156 2.584 1.918 4.734 0.4348 0.3858 -0.3982 9dop O7 1157 2.802 1.873 4.686 0.3901 0.5820 -0.0060 9dop C26 1158 2.835 1.853 4.824 -0.4176 0.4579 0.0410 9dop H50 1159 2.944 1.840 4.830 -0.5990 -0.8548 0.7172 9dop H51 1160 2.812 1.939 4.888 0.1287 -0.0781 0.9744 9dop C25 1161 2.783 1.719 4.882 0.6267 -0.7934 0.7226 9dop C24 1162 2.806 1.728 5.031 0.7386 -0.0603 -0.1900 9dop O4 1163 2.768 1.596 5.075 0.2632 0.2645 -0.8667 9dop P1 1164 2.773 1.568 5.229 -0.3215 0.4555 -0.2391 9dop O2 1165 2.845 1.669 5.311 0.0756 -0.6242 0.2942 9dop O3 1166 2.638 1.548 5.282 -0.4009 -1.0015 0.3581 9dop O5 1167 2.848 1.428 5.222 -0.1234 -0.2401 -0.2384 9dop C23 1168 2.809 1.332 5.310 0.3920 -0.0933 0.0865 9dop C19 1169 2.909 1.216 5.300 0.0248 0.1358 -0.5517 9dop N1 1170 2.882 1.102 5.397 0.2937 0.3598 0.3355 9dop C20 1171 2.876 1.142 5.541 0.3076 0.8335 -0.5927 9dop H36 1172 2.789 1.205 5.558 -1.6491 -0.9943 -3.1154 9dop H37 1173 2.966 1.200 5.560 0.5606 0.2802 -0.0594 9dop H38 1174 2.878 1.051 5.602 0.6490 1.3740 0.2267 9dop C21 1175 2.998 1.004 5.386 -0.3104 0.4583 0.2949 9dop H39 1176 3.006 0.978 5.280 -1.4136 0.1795 0.2627 9dop H40 1177 2.969 0.924 5.454 0.5307 -0.3267 -0.2594 9dop H41 1178 3.089 1.060 5.406 0.8106 -0.9096 -0.7854 9dop C22 1179 2.750 1.031 5.367 -0.6585 -0.6855 0.0083 9dop H42 1180 2.734 0.966 5.453 0.9325 -1.3351 -0.1543 9dop H43 1181 2.765 0.969 5.278 -1.1219 0.0627 -0.6125 9dop H44 1182 2.672 1.106 5.350 -0.9507 -0.1851 3.0031 9dop H34 1183 2.917 1.174 5.200 -1.9624 1.3698 -1.2751 9dop H35 1184 3.007 1.261 5.317 -1.4076 3.5167 -0.3834 9dop H45 1185 2.811 1.367 5.414 0.7179 0.3340 -0.0620 9dop H46 1186 2.703 1.316 5.289 0.7092 -1.2712 -0.7389 9dop H47 1187 2.908 1.745 5.065 0.2317 -1.3748 2.2047 9dop H48 1188 2.742 1.803 5.077 1.7928 0.4354 0.5107 9dop H49 1189 2.675 1.708 4.873 0.4861 0.7056 0.4404 9dop O6 1190 2.859 1.609 4.822 0.9541 -0.3884 -0.5732 9dop C27 1191 2.803 1.526 4.733 -0.6286 0.3330 0.4837 9dop O8 1192 2.688 1.545 4.703 -0.0273 0.2385 -0.6273 9dop C28 1193 2.901 1.436 4.663 0.3532 0.2291 -0.5140 9dop H52 1194 2.840 1.362 4.609 -2.1139 0.9532 1.1291 9dop H53 1195 2.962 1.380 4.734 0.0947 1.0145 0.3388 9dop C29 1196 2.987 1.506 4.555 -0.4298 0.6104 -0.2096 9dop H54 1197 3.029 1.428 4.490 -0.8595 1.7410 -1.9052 9dop H55 1198 3.073 1.561 4.593 2.1249 -2.7911 -0.5596 9dop C30 1199 2.902 1.595 4.458 -0.5882 -0.3591 -0.0839 9dop H56 1200 2.870 1.680 4.519 1.7923 -0.2503 1.1046 9dop H57 1201 2.819 1.538 4.415 1.2650 -2.1639 -1.4470 9dop C31 1202 2.992 1.644 4.340 -0.6351 0.1782 0.3767 9dop H58 1203 3.023 1.553 4.289 0.6917 1.5694 -1.4431 9dop H59 1204 3.081 1.701 4.366 -1.2491 1.9505 -1.1017 9dop C32 1205 2.913 1.743 4.244 -0.3208 0.1391 -0.0055 9dop H60 1206 2.907 1.843 4.287 0.4207 0.4120 -0.5269 9dop H61 1207 2.811 1.706 4.230 -0.4337 -0.1745 1.4575 9dop C33 1208 2.982 1.765 4.111 -0.2025 0.3877 0.4718 9dop H62 1209 3.040 1.685 4.065 0.5367 1.6942 -0.9792 9dop H63 1210 3.056 1.845 4.126 -0.0619 0.8519 -2.1939 9dop C34 1211 2.893 1.825 4.007 -1.4743 -0.0690 0.2222 9dop H64 1212 2.954 1.894 3.949 0.2587 -0.5476 1.4001 9dop H65 1213 2.824 1.890 4.061 -0.9189 -0.0865 0.9756 9dop C35 1214 2.810 1.711 3.941 0.1705 0.3870 -0.2443 9dop H66 1215 2.746 1.660 4.012 -1.3906 0.2860 -1.6837 9dop C36 1216 2.806 1.686 3.816 -0.8391 -0.0595 0.5325 9dop H67 1217 2.738 1.609 3.779 -0.8738 -0.3192 1.1307 9dop C37 1218 2.896 1.744 3.691 0.7287 -0.5809 -0.4884 9dop H68 1219 2.901 1.669 3.612 -2.9340 0.7934 -2.2471 9dop H69 1220 2.986 1.753 3.753 -0.6102 -2.3012 1.8836 9dop C38 1221 2.865 1.886 3.635 0.2589 0.6440 -0.4572 9dop H70 1222 2.912 1.962 3.697 -1.2934 0.5810 0.8650 9dop H71 1223 2.757 1.901 3.628 0.3444 1.1894 -0.6255 9dop C39 1224 2.930 1.904 3.498 0.5940 -0.7832 0.3436 9dop H72 1225 2.918 1.820 3.429 -0.4622 -0.0960 -0.3499 9dop H73 1226 3.039 1.909 3.510 0.5259 0.2895 0.6741 9dop C40 1227 2.882 2.043 3.438 0.0564 0.4745 -0.6762 9dop H74 1228 2.916 2.124 3.502 -0.3600 -0.8094 1.2799 9dop H75 1229 2.773 2.053 3.430 -0.3173 -1.0360 1.4940 9dop C41 1230 2.944 2.070 3.303 -0.0737 0.4798 0.0442 9dop H76 1231 2.955 1.978 3.246 0.2019 -0.2747 1.2867 9dop H77 1232 3.050 2.097 3.312 0.7821 -1.9470 -1.6338 9dop C42 1233 2.869 2.176 3.225 -0.4267 -0.2491 -0.4692 9dop H78 1234 2.856 2.269 3.281 2.9454 -0.6366 1.2482 9dop H79 1235 2.766 2.144 3.213 0.0962 -2.5747 0.6989 9dop C43 1236 2.940 2.202 3.094 0.0272 -0.2837 0.0979 9dop H80 1237 2.966 2.108 3.044 0.3123 -0.3159 0.3031 9dop H81 1238 3.035 2.250 3.116 -0.5598 -0.0951 2.5402 9dop C44 1239 2.850 2.291 3.005 -0.3808 -0.8942 0.0128 9dop H82 1240 2.910 2.318 2.918 0.5780 0.8920 1.1736 9dop H83 1241 2.828 2.387 3.052 -0.0441 0.3603 -2.2577 9dop H84 1242 2.761 2.237 2.970 -0.8491 0.2494 -0.6272 10dop C18 1243 2.493 1.142 3.825 -0.1150 -0.3262 -0.3634 10dop H31 1244 2.441 1.049 3.800 -0.5541 0.5670 -3.1049 10dop H32 1245 2.545 1.174 3.734 -0.7647 0.2439 -0.5443 10dop H33 1246 2.425 1.224 3.847 -0.0749 -0.4008 0.0483 10dop C17 1247 2.582 1.120 3.946 0.5020 0.5183 -0.2531 10dop H29 1248 2.501 1.095 4.015 2.3789 -3.0731 0.9325 10dop H30 1249 2.640 1.027 3.943 1.2180 0.9350 0.1742 10dop C16 1250 2.681 1.235 3.970 0.3294 0.3938 -0.9724 10dop H27 1251 2.759 1.232 3.893 -0.1365 -0.7002 -1.4195 10dop H28 1252 2.636 1.332 3.950 0.3915 0.8247 0.7893 10dop C15 1253 2.737 1.229 4.116 0.2573 0.8044 1.0083 10dop H25 1254 2.672 1.279 4.188 -1.3536 -0.0367 0.2050 10dop H26 1255 2.745 1.123 4.144 -0.0235 0.2469 -0.8657 10dop C14 1256 2.876 1.296 4.111 0.5517 -0.6458 0.0322 10dop H23 1257 2.943 1.251 4.038 -0.2017 -0.9769 -0.4778 10dop H24 1258 2.867 1.400 4.078 -3.1834 -1.5410 -2.5361 10dop C13 1259 2.955 1.282 4.240 0.4175 -0.2484 0.3910 10dop H21 1260 3.047 1.340 4.226 0.0927 -0.2210 -2.1424 10dop H22 1261 2.897 1.329 4.320 -1.2124 0.0747 -0.9317 10dop C12 1262 3.004 1.144 4.276 0.1413 -0.0452 -0.2768 10dop H19 1263 2.918 1.085 4.307 0.8981 -0.9179 0.2255 10dop H20 1264 3.059 1.106 4.189 -0.2377 1.3908 -1.1718 10dop C11 1265 3.105 1.155 4.395 0.5134 1.1497 -0.1709 10dop H17 1266 3.191 1.214 4.361 1.5227 0.6378 1.3895 10dop H18 1267 3.058 1.204 4.480 -0.5647 -0.4916 0.2429 10dop C10 1268 3.149 1.017 4.447 -0.8191 -0.2793 -0.2072 10dop H16 1269 3.121 0.932 4.386 3.0493 -0.5212 -1.9805 10dop C9 1270 3.228 0.988 4.552 -0.4396 -0.8113 -0.0408 10dop H15 1271 3.262 0.887 4.575 0.8469 -0.7311 -1.4026 10dop C8 1272 3.273 1.100 4.645 -0.3903 0.4192 -0.0544 10dop H13 1273 3.382 1.101 4.635 -0.4613 -1.2500 -1.4832 10dop H14 1274 3.242 1.201 4.620 -0.8578 -0.3916 -3.1157 10dop C7 1275 3.244 1.073 4.798 -0.2821 -0.4235 -0.0012 10dop H11 1276 3.135 1.061 4.806 -0.2127 -2.5097 -1.2643 10dop H12 1277 3.304 0.988 4.831 -0.0672 -0.3467 -0.1922 10dop C6 1278 3.280 1.200 4.885 0.2297 0.1378 0.2010 10dop H9 1279 3.242 1.290 4.834 0.9820 1.5199 1.9915 10dop H10 1280 3.233 1.193 4.983 -1.5214 -2.4368 -0.7188 10dop C5 1281 3.433 1.229 4.904 -0.0491 0.4072 0.5300 10dop H7 1282 3.467 1.137 4.952 -1.1008 0.0742 0.6800 10dop H8 1283 3.494 1.240 4.815 1.6588 0.9759 1.7314 10dop C4 1284 3.455 1.356 4.986 -0.3682 -0.0528 0.0942 10dop H5 1285 3.417 1.442 4.929 -0.6369 0.7265 1.4048 10dop H6 1286 3.403 1.347 5.082 -1.9635 -0.9996 -0.8163 10dop C3 1287 3.604 1.383 5.006 0.4729 0.0353 0.7269 10dop H3 1288 3.609 1.437 5.101 0.1267 0.3055 0.5951 10dop H4 1289 3.653 1.287 5.026 -2.3282 -1.7276 -0.2861 10dop C2 1290 3.675 1.460 4.886 -0.3539 -0.1527 -0.0942 10dop H1 1291 3.681 1.396 4.798 -1.7930 0.3123 -0.5522 10dop H2 1292 3.612 1.548 4.871 -1.9488 -1.1891 0.3865 10dop C1 1293 3.809 1.508 4.920 0.4448 -0.1293 -0.4816 10dop O1 1294 3.906 1.439 4.926 0.4653 -0.1971 0.6988 10dop O7 1295 3.799 1.641 4.949 -0.1959 -0.0215 -0.2339 10dop C26 1296 3.913 1.708 4.999 -0.4421 -0.2788 -0.4816 10dop H50 1297 3.973 1.645 5.066 1.0569 1.0294 -0.5281 10dop H51 1298 3.988 1.720 4.920 -1.4763 1.2183 -1.2867 10dop C25 1299 3.877 1.844 5.069 0.3433 0.2002 -0.5934 10dop C24 1300 3.738 1.830 5.144 -0.8172 -0.0159 0.3617 10dop O4 1301 3.732 1.929 5.251 0.0830 0.3447 0.4816 10dop P1 1302 3.629 1.889 5.368 0.2727 0.3942 0.5820 10dop O2 1303 3.646 1.750 5.416 -0.2357 -0.2102 -0.1740 10dop O3 1304 3.651 1.980 5.479 0.4777 -0.3124 0.3672 10dop O5 1305 3.483 1.903 5.303 -0.0165 -0.2463 0.0319 10dop C23 1306 3.366 1.911 5.392 -0.7911 -0.4559 0.2322 10dop C19 1307 3.237 1.892 5.303 -0.2449 0.1447 0.0622 10dop N1 1308 3.104 1.930 5.372 -0.0457 -0.7445 0.0055 10dop C20 1309 3.106 2.077 5.402 0.5651 -0.0073 -0.7279 10dop H36 1310 3.135 2.129 5.311 -0.5225 2.7004 0.3586 10dop H37 1311 3.177 2.103 5.481 -0.2126 -1.1095 0.3695 10dop H38 1312 3.006 2.096 5.441 -0.1431 -1.0836 -1.9307 10dop C21 1313 3.088 1.858 5.501 0.6995 0.7617 -0.4885 10dop H39 1314 2.985 1.881 5.531 1.0688 -1.3669 3.0656 10dop H40 1315 3.164 1.904 5.565 1.7354 0.9489 -1.8234 10dop H41 1316 3.109 1.751 5.498 1.6984 0.8950 0.7999 10dop C22 1317 2.996 1.900 5.271 0.1556 0.3999 -0.5496 10dop H42 1318 3.003 1.799 5.232 -0.7521 0.4822 -0.9434 10dop H43 1319 2.994 1.961 5.181 -0.2288 -4.0973 -3.9241 10dop H44 1320 2.907 1.929 5.328 1.3124 2.7807 0.1893 10dop H34 1321 3.245 1.947 5.209 1.4442 1.3186 0.8395 10dop H35 1322 3.222 1.791 5.265 -1.4682 0.8587 -1.4832 10dop H45 1323 3.383 1.824 5.455 1.8930 -2.7944 -3.3937 10dop H46 1324 3.370 2.009 5.441 -0.7455 -0.2568 -0.1612 10dop H47 1325 3.661 1.853 5.070 1.1477 5.1450 -0.5453 10dop H48 1326 3.731 1.727 5.178 -1.0937 -0.0269 0.2768 10dop H49 1327 3.945 1.872 5.149 -1.1448 0.0607 0.7789 10dop O6 1328 3.857 1.946 4.968 -0.5394 -0.3830 -0.3860 10dop C27 1329 3.964 2.010 4.922 -0.6659 -0.1849 -0.9284 10dop O8 1330 4.076 2.002 4.984 0.0360 0.3202 0.5033 10dop C28 1331 3.939 2.081 4.796 -0.3381 0.1930 0.6688 10dop H52 1332 3.910 2.185 4.816 -0.4873 0.7472 -2.0156 10dop H53 1333 3.846 2.041 4.755 -0.4038 0.4002 0.6142 10dop C29 1334 4.049 2.070 4.688 0.3319 0.1941 -0.2115 10dop H54 1335 4.135 2.128 4.723 0.2003 0.9264 -1.0800 10dop H55 1336 4.014 2.118 4.597 -0.7696 1.0469 0.6316 10dop C30 1337 4.098 1.931 4.658 0.3226 0.8385 0.8187 10dop H56 1338 4.115 1.868 4.746 -0.7937 -0.0724 0.4113 10dop H57 1339 4.195 1.935 4.608 -0.3054 1.7611 -0.3834 10dop C31 1340 4.012 1.850 4.556 0.1397 -0.3318 0.1771 10dop H58 1341 4.014 1.891 4.454 -1.7743 -2.1015 -0.6454 10dop H59 1342 3.908 1.858 4.588 0.3955 -1.1499 1.2639 10dop C32 1343 4.040 1.700 4.539 -1.0238 0.0625 0.0961 10dop H60 1344 4.015 1.654 4.634 2.2364 0.1774 1.1196 10dop H61 1345 4.147 1.683 4.532 -1.1311 -0.0639 -1.8344 10dop C33 1346 3.954 1.648 4.419 0.5279 -0.5898 0.3095 10dop H62 1347 3.988 1.689 4.324 1.5925 1.1438 1.3814 10dop H63 1348 3.853 1.687 4.433 0.0852 -1.9215 1.0180 10dop C34 1349 3.944 1.495 4.425 0.2650 0.2539 -0.3331 10dop H64 1350 3.867 1.471 4.351 -1.1344 -1.5213 1.5695 10dop H65 1351 3.898 1.461 4.518 0.7106 2.0222 0.5677 10dop C35 1352 4.076 1.435 4.388 0.4559 -0.0977 -0.5116 10dop H66 1353 4.108 1.453 4.286 -0.0348 1.0853 -0.4632 10dop C36 1354 4.140 1.352 4.469 1.6222 -0.5362 -0.3185 10dop H67 1355 4.227 1.299 4.429 2.3625 0.6021 -0.2604 10dop C37 1356 4.083 1.287 4.599 0.7939 -0.6194 0.4075 10dop H68 1357 4.048 1.369 4.663 -0.9172 -2.2676 1.6851 10dop H69 1358 4.169 1.243 4.650 0.5138 -1.7115 -0.0489 10dop C38 1359 3.986 1.170 4.572 -0.2311 0.5556 -0.1628 10dop H70 1360 4.043 1.096 4.516 -1.0672 0.2459 -0.6354 10dop H71 1361 3.908 1.202 4.502 -2.1633 -2.0164 0.6711 10dop C39 1362 3.933 1.114 4.707 0.3089 0.7110 -0.3052 10dop H72 1363 3.906 1.194 4.777 0.7781 -1.6097 2.7268 10dop H73 1364 4.013 1.050 4.744 -1.1306 -1.5608 -0.9203 10dop C40 1365 3.807 1.023 4.701 -0.0421 0.5255 0.0780 10dop H74 1366 3.838 0.932 4.650 -0.6738 -0.0533 0.6928 10dop H75 1367 3.739 1.075 4.634 1.4662 -0.9657 -2.7888 10dop C41 1368 3.744 0.999 4.846 -0.2955 0.1562 -0.3202 10dop H76 1369 3.719 1.100 4.878 0.3071 -0.1275 1.1616 10dop H77 1370 3.804 0.947 4.922 -2.2348 -2.1437 -0.2534 10dop C42 1371 3.606 0.928 4.834 -0.9795 -0.3214 -0.3629 10dop H78 1372 3.539 0.974 4.761 -0.7510 -1.9764 -1.6751 10dop H79 1373 3.558 0.936 4.932 0.5164 -0.0347 0.3698 10dop C43 1374 3.616 0.776 4.807 -0.2793 -0.0653 0.6988 10dop H80 1375 3.640 0.722 4.899 1.3741 -0.1263 0.2556 10dop H81 1376 3.702 0.766 4.741 0.1457 1.3938 0.9904 10dop C44 1377 3.489 0.713 4.751 0.4774 0.7498 0.1318 10dop H82 1378 3.459 0.761 4.658 2.2476 0.8739 -0.4196 10dop H83 1379 3.399 0.730 4.810 -0.9961 -0.6922 -1.5700 10dop H84 1380 3.500 0.605 4.736 -1.4070 0.5332 0.0913 11dop C18 1381 0.294 2.259 4.721 -0.5336 -0.1538 0.1516 11dop H31 1382 0.398 2.243 4.747 -0.7832 -1.5367 0.3695 11dop H32 1383 0.269 2.171 4.660 -0.9626 0.6810 -0.9110 11dop H33 1384 0.234 2.256 4.812 -1.0069 1.0086 -0.1009 11dop C17 1385 0.272 2.387 4.640 0.8099 0.7346 -0.2317 11dop H29 1386 0.168 2.396 4.611 1.0450 -1.6963 -2.1758 11dop H30 1387 0.274 2.468 4.713 1.4456 -0.8245 1.6069 11dop C16 1388 0.379 2.408 4.523 0.1863 0.1041 -0.4466 11dop H27 1389 0.383 2.517 4.522 -0.1994 0.1978 2.0385 11dop H28 1390 0.476 2.365 4.551 0.9167 0.4302 -2.3525 11dop C15 1391 0.339 2.354 4.386 0.4725 -0.5517 -0.1330 11dop H25 1392 0.428 2.359 4.323 -0.1836 -1.4727 -1.1477 11dop H26 1393 0.313 2.249 4.395 -0.0227 -0.3775 0.5720 11dop C14 1394 0.217 2.432 4.330 -0.1523 0.4038 -0.5934 11dop H23 1395 0.139 2.422 4.405 0.8233 -1.2209 0.2685 11dop H24 1396 0.245 2.538 4.329 2.1323 -0.0575 2.2728 11dop C13 1397 0.161 2.381 4.199 0.2075 -0.5652 0.1316 11dop H21 1398 0.228 2.420 4.122 0.8522 -2.1374 -0.1495 11dop H22 1399 0.175 2.273 4.201 -1.3589 -0.7817 1.3571 11dop C12 1400 0.010 2.414 4.168 0.2965 0.1005 0.3276 11dop H19 1401 -0.048 2.360 4.244 -0.8922 -0.3748 -0.8593 11dop H20 1402 -0.007 2.521 4.162 2.6124 0.4082 -2.2948 11dop C11 1403 -0.032 2.357 4.026 -0.2671 -0.3119 0.3045 11dop H17 1404 -0.141 2.357 4.016 -0.2522 -0.4164 0.1197 11dop H18 1405 0.001 2.422 3.944 -0.7819 0.7920 0.9531 11dop C10 1406 0.023 2.216 3.995 -0.1372 0.7862 0.1271 11dop H16 1407 0.131 2.199 3.998 -0.2767 0.0312 1.5386 11dop C9 1408 -0.046 2.107 3.979 -0.2106 0.9544 0.3375 11dop H15 1409 0.009 2.014 3.966 -2.1926 -0.1547 -0.4419 11dop C8 1410 -0.197 2.099 3.973 0.2548 0.2450 0.2350 11dop H13 1411 -0.239 2.186 3.921 -0.0468 0.5367 0.9452 11dop H14 1412 -0.226 2.016 3.909 0.2189 -1.9875 2.9247 11dop C7 1413 -0.250 2.085 4.119 0.0802 -0.5481 -0.1256 11dop H11 1414 -0.231 1.981 4.146 0.6709 -0.1780 0.9093 11dop H12 1415 -0.191 2.148 4.185 0.3029 -2.1361 1.2486 11dop C6 1416 -0.396 2.108 4.137 0.3262 -0.5970 0.6957 11dop H9 1417 -0.430 2.200 4.088 1.4200 -1.2190 -1.3690 11dop H10 1418 -0.462 2.035 4.089 -0.2193 1.5312 -2.0387 11dop C5 1419 -0.433 2.117 4.288 0.6027 -0.0834 -0.6976 11dop H7 1420 -0.373 2.035 4.328 0.7436 0.2741 -0.1531 11dop H8 1421 -0.393 2.203 4.342 2.0899 -0.4246 -1.2023 11dop C4 1422 -0.584 2.103 4.316 -1.4345 0.0803 -0.0408 11dop H5 1423 -0.632 2.180 4.256 -0.3105 1.7071 1.0555 11dop H6 1424 -0.610 2.001 4.285 -1.3847 -0.4588 1.6134 11dop C3 1425 -0.621 2.120 4.461 -0.6304 -0.0119 -0.4587 11dop H3 1426 -0.730 2.123 4.455 -0.6062 1.7878 -0.4573 11dop H4 1427 -0.593 2.037 4.526 -1.8245 -0.0082 0.0770 11dop C2 1428 -0.574 2.256 4.520 0.0100 0.2140 -0.5023 11dop H1 1429 -0.466 2.265 4.531 -0.0173 0.2431 -0.2644 11dop H2 1430 -0.610 2.331 4.448 0.3718 -0.7538 -1.7324 11dop C1 1431 -0.628 2.285 4.662 -0.7607 0.3772 0.2854 11dop O1 1432 -0.676 2.198 4.731 0.1469 -0.7077 0.4168 11dop O7 1433 -0.645 2.416 4.685 -0.4402 0.1010 0.0038 11dop C26 1434 -0.708 2.463 4.802 -0.5792 -0.7856 -0.2592 11dop H50 1435 -0.813 2.435 4.792 0.0319 -4.8283 2.4018 11dop H51 1436 -0.678 2.407 4.891 -0.3632 -0.2124 0.0379 11dop C25 1437 -0.686 2.613 4.826 0.4660 0.4030 1.2534 11dop C24 1438 -0.721 2.669 4.964 0.2688 -0.1930 -0.1516 11dop O4 1439 -0.858 2.627 5.013 -0.3270 -0.6174 0.5610 11dop P1 1440 -0.898 2.690 5.154 -0.3704 0.1239 0.0906 11dop O2 1441 -0.776 2.705 5.240 -0.2281 -0.2249 -0.1776 11dop O3 1442 -0.969 2.819 5.151 0.8716 0.0852 0.4668 11dop O5 1443 -0.993 2.569 5.204 -0.2022 0.0366 -0.3793 11dop C23 1444 -0.936 2.437 5.237 -0.0057 0.0199 0.2499 11dop C19 1445 -1.043 2.363 5.323 0.2215 -0.0554 0.3295 11dop N1 1446 -1.002 2.221 5.356 -0.5521 0.4933 0.1891 11dop C20 1447 -0.984 2.130 5.241 -0.5917 0.3499 0.0298 11dop H36 1448 -1.080 2.092 5.207 0.2857 -0.8000 -1.2760 11dop H37 1449 -0.919 2.055 5.288 0.9046 1.2698 -0.4909 11dop H38 1450 -0.945 2.173 5.148 -3.5009 -0.7489 -1.8368 11dop C21 1451 -1.104 2.152 5.434 -0.9804 -0.3855 0.0408 11dop H39 1452 -1.079 2.047 5.453 2.1459 -0.1279 -2.0318 11dop H40 1453 -1.200 2.158 5.382 -1.9425 2.5742 1.9157 11dop H41 1454 -1.114 2.194 5.534 -0.4455 0.0560 -0.0894 11dop C22 1455 -0.878 2.222 5.434 0.5548 -0.1508 0.4089 11dop H42 1456 -0.881 2.292 5.518 0.0006 -0.9513 1.0688 11dop H43 1457 -0.790 2.237 5.371 -0.4548 -1.4493 -1.3757 11dop H44 1458 -0.872 2.123 5.480 -1.4881 -0.1916 0.6754 11dop H34 1459 -1.049 2.412 5.420 -1.3499 1.4609 -0.4869 11dop H35 1460 -1.139 2.360 5.272 0.1257 -0.4082 0.5355 11dop H45 1461 -0.915 2.385 5.143 0.7059 -1.1029 0.9963 11dop H46 1462 -0.843 2.448 5.293 -0.7431 -2.1183 2.0540 11dop H47 1463 -0.653 2.633 5.041 0.0643 -0.0848 0.0813 11dop H48 1464 -0.730 2.778 4.963 1.9836 0.0093 1.7281 11dop H49 1465 -0.578 2.626 4.814 0.7581 -0.9277 2.2514 11dop O6 1466 -0.757 2.693 4.729 0.3204 0.1825 -0.1791 11dop C27 1467 -0.700 2.781 4.645 -0.4578 0.0261 -0.1011 11dop O8 1468 -0.579 2.817 4.656 -0.1013 0.3558 -0.1855 11dop C28 1469 -0.790 2.842 4.538 -0.1536 0.4959 0.4292 11dop H52 1470 -0.870 2.899 4.586 0.1973 1.3813 -0.0162 11dop H53 1471 -0.829 2.766 4.469 -1.7042 -0.1463 1.9417 11dop C29 1472 -0.705 2.934 4.448 0.6947 -0.4187 0.2124 11dop H54 1473 -0.610 2.881 4.434 0.1491 -1.3173 -0.2265 11dop H55 1474 -0.683 3.028 4.498 0.6012 -1.1982 1.7891 11dop C30 1475 -0.770 2.943 4.309 -0.3458 0.0577 0.2923 11dop H56 1476 -0.867 2.989 4.327 -0.2863 0.7797 -1.0865 11dop H57 1477 -0.800 2.848 4.266 -2.1836 -0.0376 1.6637 11dop C31 1478 -0.683 3.028 4.216 -0.3729 -0.1684 -0.2573 11dop H58 1479 -0.594 2.967 4.199 -0.1682 0.6996 -2.6886 11dop H59 1480 -0.658 3.125 4.258 1.1884 -0.4891 -0.3862 11dop C32 1481 -0.762 3.046 4.084 -0.3344 -0.5134 -0.3724 11dop H60 1482 -0.848 3.107 4.111 -0.2236 -1.2594 1.9102 11dop H61 1483 -0.799 2.948 4.052 -2.0359 0.9227 -3.1362 11dop C33 1484 -0.668 3.125 3.993 -0.4604 -0.3097 -0.0467 11dop H62 1485 -0.563 3.098 4.003 -0.2541 0.1099 -0.9482 11dop H63 1486 -0.679 3.229 4.026 0.5186 0.2944 -1.5090 11dop C34 1487 -0.715 3.129 3.841 0.8700 -0.1462 -0.1405 11dop H64 1488 -0.658 3.207 3.790 3.0301 -1.4718 0.0969 11dop H65 1489 -0.823 3.143 3.844 1.1170 2.5598 -1.2425 11dop C35 1490 -0.681 2.986 3.771 0.1034 0.2224 -0.8264 11dop H66 1491 -0.723 2.900 3.822 -0.6825 1.1981 0.2315 11dop C36 1492 -0.619 2.972 3.657 0.3138 0.5070 -0.6660 11dop H67 1493 -0.606 2.869 3.625 1.1644 0.2557 0.4108 11dop C37 1494 -0.569 3.070 3.558 0.7473 -0.0776 -0.1259 11dop H68 1495 -0.460 3.067 3.562 0.7585 0.9973 1.5464 11dop H69 1496 -0.610 3.169 3.581 -1.5371 -1.0941 0.4864 11dop C38 1497 -0.618 3.057 3.414 -0.0917 0.8967 -0.0165 11dop H70 1498 -0.571 2.963 3.386 -0.6839 1.2065 -2.1549 11dop H71 1499 -0.589 3.133 3.341 -1.9176 -0.0124 -1.7442 11dop C39 1500 -0.772 3.040 3.399 -0.7474 -0.6298 0.7573 11dop H72 1501 -0.797 2.939 3.432 1.3612 -1.2107 0.6864 11dop H73 1502 -0.802 3.043 3.294 -0.3957 -1.5824 0.6201 11dop C40 1503 -0.858 3.143 3.472 0.4508 0.0019 1.3233 11dop H74 1504 -0.805 3.238 3.463 2.3681 -1.0208 1.2965 11dop H75 1505 -0.859 3.134 3.581 -0.2350 0.3324 1.3489 11dop C41 1506 -1.001 3.143 3.399 -0.1098 -0.5065 -0.5564 11dop H76 1507 -0.989 3.150 3.291 0.5942 3.9546 -0.3976 11dop H77 1508 -1.060 3.227 3.437 0.6717 -1.5157 3.3395 11dop C42 1509 -1.081 3.007 3.424 0.2278 -0.1686 -0.0460 11dop H78 1510 -1.092 2.990 3.531 0.2318 -0.0886 -0.0319 11dop H79 1511 -1.027 2.926 3.374 -0.3535 1.8297 -4.4198 11dop C43 1512 -1.230 3.010 3.369 -0.7607 0.0765 -0.0985 11dop H80 1513 -1.233 2.981 3.264 -1.2325 -1.7809 0.3738 11dop H81 1514 -1.270 3.110 3.387 0.3659 0.5563 -0.2012 11dop C44 1515 -1.317 2.902 3.430 -0.3785 0.2780 0.7155 11dop H82 1516 -1.340 2.917 3.535 -0.0277 2.2547 0.5517 11dop H83 1517 -1.268 2.804 3.434 -1.0271 -0.0218 1.5032 11dop H84 1518 -1.406 2.896 3.367 -0.5576 -0.5435 1.0357 12dop C18 1519 3.637 1.011 3.846 0.0089 -0.0196 -0.0693 12dop H31 1520 3.544 1.068 3.852 0.1105 0.4302 -1.9828 12dop H32 1521 3.673 0.999 3.948 -0.2556 0.9566 0.1484 12dop H33 1522 3.600 0.913 3.818 -1.7579 0.0114 1.9634 12dop C17 1523 3.741 1.070 3.749 -0.1154 -0.4209 -0.6298 12dop H29 1524 3.825 1.004 3.730 -0.3614 -0.6738 -0.8550 12dop H30 1525 3.701 1.083 3.648 1.5563 -0.7580 -1.3740 12dop C16 1526 3.792 1.202 3.801 -0.9090 0.2249 -0.0035 12dop H27 1527 3.710 1.269 3.826 -1.1786 0.2335 -0.8703 12dop H28 1528 3.851 1.176 3.889 1.9262 -0.2979 -1.9283 12dop C15 1529 3.888 1.263 3.704 -0.8113 -0.6049 0.3020 12dop H25 1530 3.979 1.205 3.721 0.9819 2.4245 1.9557 12dop H26 1531 3.847 1.255 3.604 -2.4279 1.1796 0.7626 12dop C14 1532 3.922 1.408 3.731 0.2674 0.4095 -0.3802 12dop H23 1533 3.993 1.448 3.658 1.5484 2.5667 1.9274 12dop H24 1534 3.828 1.463 3.716 0.3004 0.0297 -2.1743 12dop C13 1535 3.972 1.437 3.875 0.3217 -0.4980 0.0564 12dop H21 1536 3.888 1.411 3.940 1.1826 -2.9117 0.2979 12dop H22 1537 4.053 1.366 3.895 0.6807 -0.0810 0.0993 12dop C12 1538 4.007 1.587 3.891 0.2747 -0.7300 0.8352 12dop H19 1539 4.099 1.618 3.841 -1.7152 1.6126 -1.7618 12dop H20 1540 3.932 1.650 3.841 2.7466 -0.1553 -2.5426 12dop C11 1541 4.019 1.631 4.034 -0.0198 0.1670 -0.2620 12dop H17 1542 3.929 1.623 4.095 -0.2984 -1.7135 -0.8492 12dop H18 1543 4.093 1.561 4.075 -0.1769 0.5240 0.6528 12dop C10 1544 4.075 1.776 4.059 0.5546 0.2730 -0.0987 12dop H16 1545 4.005 1.853 4.089 -1.0257 -1.4904 0.9680 12dop C9 1546 4.202 1.808 4.043 -0.1898 -0.8225 -0.0446 12dop H15 1547 4.229 1.914 4.049 1.0974 -1.1098 -0.4382 12dop C8 1548 4.321 1.713 4.014 0.4375 0.5729 0.4668 12dop H13 1549 4.282 1.650 3.934 -1.7314 0.9234 1.1716 12dop H14 1550 4.408 1.764 3.973 -0.4005 1.1675 -0.6259 12dop C7 1551 4.369 1.629 4.134 -0.5696 0.3527 -0.3157 12dop H11 1552 4.277 1.580 4.168 -0.6039 0.7250 0.1430 12dop H12 1553 4.441 1.557 4.094 -1.4949 -0.0815 -1.2391 12dop C6 1554 4.419 1.714 4.249 0.1485 0.0539 0.8602 12dop H9 1555 4.499 1.778 4.212 0.8073 -0.4556 1.4026 12dop H10 1556 4.338 1.781 4.278 -0.5105 -0.8201 1.1024 12dop C5 1557 4.459 1.632 4.370 -0.0033 0.0915 -0.0856 12dop H7 1558 4.389 1.555 4.401 -0.6070 1.2435 1.5867 12dop H8 1559 4.561 1.592 4.365 0.6471 1.7188 -0.4640 12dop C4 1560 4.474 1.720 4.497 -0.2317 0.0578 0.1261 12dop H5 1561 4.541 1.802 4.471 -0.0410 -0.2975 -0.5405 12dop H6 1562 4.372 1.758 4.511 -0.6080 -0.3932 -1.1761 12dop C3 1563 4.516 1.645 4.622 -0.3688 0.8220 -0.0725 12dop H3 1564 4.436 1.575 4.646 0.7653 0.1209 1.8828 12dop H4 1565 4.608 1.589 4.601 -0.7901 -0.0704 0.4082 12dop C2 1566 4.540 1.743 4.735 -0.0403 -0.3695 -0.3321 12dop H1 1567 4.638 1.790 4.726 -0.5114 0.6176 -0.4618 12dop H2 1568 4.471 1.827 4.739 0.5703 0.0942 1.4215 12dop C1 1569 4.525 1.673 4.874 -0.2811 0.8795 0.2131 12dop O1 1570 4.502 1.556 4.898 0.1030 0.3346 0.6092 12dop O7 1571 4.555 1.761 4.972 -0.0052 -0.0667 -0.4237 12dop C26 1572 4.542 1.714 5.116 -0.1490 -0.0805 -0.2270 12dop H50 1573 4.444 1.667 5.129 -0.4985 0.9729 1.1792 12dop H51 1574 4.612 1.631 5.127 -1.0049 -0.7058 0.7191 12dop C25 1575 4.579 1.820 5.225 0.1652 0.2585 0.4368 12dop C24 1576 4.480 1.944 5.234 0.1092 -0.3603 0.2794 12dop O4 1577 4.529 2.048 5.317 -0.1628 -0.2383 -0.3510 12dop P1 1578 4.554 2.013 5.472 0.2403 -0.1699 -0.1957 12dop O2 1579 4.536 2.144 5.540 0.6459 0.0840 -0.0026 12dop O3 1580 4.464 1.901 5.512 0.2549 -0.3566 0.6108 12dop O5 1581 4.703 1.966 5.488 0.1979 -0.0085 0.5119 12dop C23 1582 4.789 2.063 5.551 0.6800 0.2722 -0.0172 12dop C19 1583 4.935 2.011 5.549 -0.0536 0.8050 -1.3878 12dop N1 1584 4.956 1.890 5.634 -0.7267 0.2216 0.1740 12dop C20 1585 4.891 1.766 5.581 -0.8488 0.2049 -0.6032 12dop H36 1586 4.919 1.690 5.654 0.9403 0.4407 -0.9735 12dop H37 1587 4.954 1.745 5.495 0.7257 -0.3400 0.6275 12dop H38 1588 4.788 1.785 5.550 -1.6358 -4.3166 -1.3957 12dop C21 1589 4.926 1.919 5.783 -0.8082 0.1507 0.3197 12dop H39 1590 4.821 1.938 5.807 -0.4940 1.0312 1.0395 12dop H40 1591 4.995 2.002 5.796 2.1420 -1.2330 -4.0936 12dop H41 1592 4.961 1.843 5.854 -1.1671 0.6084 0.9973 12dop C22 1593 5.106 1.862 5.633 -0.3109 -0.3757 -0.1385 12dop H42 1594 5.122 1.760 5.668 0.1106 -0.4072 -0.4280 12dop H43 1595 5.164 1.943 5.678 -0.4692 -1.4732 2.2149 12dop H44 1596 5.137 1.869 5.529 -0.1056 -1.2410 -0.1447 12dop H34 1597 4.957 1.979 5.447 -2.2039 -0.1433 -1.6108 12dop H35 1598 5.000 2.092 5.583 0.4003 -0.0870 -0.0820 12dop H45 1599 4.755 2.075 5.654 -0.3250 -0.6047 -0.2317 12dop H46 1600 4.787 2.162 5.503 3.5701 1.4120 1.9174 12dop H47 1601 4.463 1.990 5.136 -2.3623 -1.2204 0.2508 12dop H48 1602 4.378 1.915 5.259 -0.0095 0.1118 0.3643 12dop H49 1603 4.578 1.779 5.327 1.6947 -1.4466 -0.1860 12dop O6 1604 4.707 1.881 5.181 0.2136 0.1336 -0.3548 12dop C27 1605 4.820 1.803 5.192 0.3855 -0.3358 0.1254 12dop O8 1606 4.829 1.708 5.268 -0.3381 0.7125 -0.5994 12dop C28 1607 4.930 1.854 5.102 0.7000 0.2161 -0.1385 12dop H52 1608 4.988 1.924 5.163 0.3874 -0.9483 1.5254 12dop H53 1609 4.889 1.899 5.011 -0.2956 1.4610 0.8850 12dop C29 1610 5.030 1.749 5.057 0.7572 -0.0750 0.0429 12dop H54 1611 4.972 1.680 4.996 -3.4564 2.2915 0.9804 12dop H55 1612 5.063 1.694 5.145 -0.7000 -1.4169 -0.2110 12dop C30 1613 5.143 1.809 4.971 -0.3419 0.4330 -0.3066 12dop H56 1614 5.213 1.859 5.037 -0.0258 -1.0637 0.5341 12dop H57 1615 5.099 1.880 4.900 1.2629 -1.1407 -3.0468 12dop C31 1616 5.213 1.696 4.897 0.8378 -1.0536 0.2398 12dop H58 1617 5.137 1.631 4.853 1.1146 -1.0995 -0.1688 12dop H59 1618 5.269 1.636 4.970 2.3956 0.3200 0.2284 12dop C32 1619 5.318 1.759 4.800 -0.3066 0.1543 0.0198 12dop H60 1620 5.411 1.785 4.851 -0.0010 -0.3737 -0.2658 12dop H61 1621 5.277 1.853 4.762 1.4567 0.5403 -1.0653 12dop C33 1622 5.347 1.661 4.680 -0.7310 0.5810 -0.4902 12dop H62 1623 5.259 1.655 4.616 -1.8237 -0.1014 1.0188 12dop H63 1624 5.358 1.564 4.729 -1.1902 1.0957 0.6711 12dop C34 1625 5.479 1.692 4.600 0.1628 0.1394 0.0274 12dop H64 1626 5.561 1.706 4.672 -0.3483 0.9196 0.4649 12dop H65 1627 5.472 1.791 4.556 2.9385 0.2806 -0.2739 12dop C35 1628 5.507 1.588 4.501 -0.3979 0.7557 0.4852 12dop H66 1629 5.582 1.515 4.531 1.3146 1.8255 -0.9761 12dop C36 1630 5.434 1.569 4.390 -0.3624 0.0526 0.5679 12dop H67 1631 5.452 1.477 4.336 -0.9649 0.4451 -0.3274 12dop C37 1632 5.339 1.669 4.316 0.6511 -0.6048 0.0474 12dop H68 1633 5.344 1.766 4.367 -1.0655 -0.0894 -0.7122 12dop H69 1634 5.238 1.631 4.328 1.2941 -2.2802 0.4518 12dop C38 1635 5.369 1.692 4.176 0.3972 -0.3322 1.2608 12dop H70 1636 5.475 1.714 4.159 -0.3738 1.4856 -1.9646 12dop H71 1637 5.299 1.774 4.157 -2.2919 -2.6490 0.4277 12dop C39 1638 5.328 1.568 4.087 0.4086 0.2808 0.2210 12dop H72 1639 5.231 1.528 4.117 1.0436 -1.7326 -0.2856 12dop H73 1640 5.399 1.490 4.115 -0.1845 -0.3456 0.0086 12dop C40 1641 5.320 1.589 3.930 -0.5269 0.4615 -0.2204 12dop H74 1642 5.420 1.613 3.893 0.4201 -2.3503 0.3064 12dop H75 1643 5.254 1.675 3.918 -2.4076 -0.7609 0.8841 12dop C41 1644 5.257 1.468 3.854 0.5021 -0.2773 0.9915 12dop H76 1645 5.157 1.458 3.897 -0.0341 2.6993 0.6970 12dop H77 1646 5.306 1.378 3.890 1.4727 0.4264 1.4833 12dop C42 1647 5.261 1.479 3.697 -0.1082 -0.6130 -0.1127 12dop H78 1648 5.229 1.579 3.666 0.1414 -0.8411 -1.1287 12dop H79 1649 5.194 1.413 3.642 -1.2712 0.9607 -0.6790 12dop C43 1650 5.404 1.453 3.645 0.0198 -0.0235 -0.3191 12dop H80 1651 5.424 1.349 3.675 0.6936 0.1964 0.0167 12dop H81 1652 5.471 1.522 3.696 -2.4409 -0.1807 3.4873 12dop C44 1653 5.419 1.487 3.499 0.2923 0.2167 -0.1264 12dop H82 1654 5.517 1.463 3.456 0.7648 0.8265 0.5977 12dop H83 1655 5.397 1.592 3.483 0.3254 0.4242 1.1327 12dop H84 1656 5.344 1.428 3.445 -0.9747 0.3225 1.4702 13dop C18 1657 4.445 4.384 3.616 0.1426 -0.2720 -0.4785 13dop H31 1658 4.422 4.294 3.557 0.2041 0.2398 -1.3024 13dop H32 1659 4.492 4.456 3.548 3.3710 -1.7376 0.0244 13dop H33 1660 4.349 4.425 3.648 -0.2327 0.2728 -2.1875 13dop C17 1661 4.534 4.355 3.735 0.6657 -0.2773 0.2575 13dop H29 1662 4.619 4.297 3.702 0.3922 -0.4251 -0.1869 13dop H30 1663 4.568 4.450 3.777 -1.3511 1.4639 -1.7790 13dop C16 1664 4.470 4.280 3.858 0.5860 -0.3529 -0.9600 13dop H27 1665 4.384 4.335 3.896 0.2596 -1.6580 0.3099 13dop H28 1666 4.443 4.182 3.818 -0.6001 -1.3874 2.0866 13dop C15 1667 4.570 4.266 3.971 0.2496 -0.1948 -0.2469 13dop H25 1668 4.649 4.198 3.940 0.7615 -0.2413 1.0966 13dop H26 1669 4.629 4.356 3.988 0.7639 -0.2477 -1.6278 13dop C14 1670 4.501 4.216 4.101 -0.1402 0.1256 0.1380 13dop H23 1671 4.577 4.231 4.179 1.4868 -1.7905 -0.9923 13dop H24 1672 4.414 4.274 4.132 1.1733 2.1348 0.3030 13dop C13 1673 4.462 4.063 4.095 0.5968 -0.2561 0.0629 13dop H21 1674 4.394 4.040 4.012 3.2139 -1.2522 -1.9212 13dop H22 1675 4.547 3.999 4.073 -0.0355 -1.3714 0.7246 13dop C12 1676 4.402 4.006 4.229 0.4294 -0.3295 -0.2444 13dop H19 1677 4.483 3.987 4.300 1.5881 1.6401 -0.9427 13dop H20 1678 4.336 4.078 4.277 1.3247 -0.4454 1.2212 13dop C11 1679 4.327 3.872 4.206 0.4458 -0.0050 0.4792 13dop H17 1680 4.278 3.827 4.293 -2.5466 -3.0260 -2.4416 13dop H18 1681 4.242 3.882 4.138 1.4446 -0.8492 -0.9351 13dop C10 1682 4.416 3.772 4.129 0.2036 -0.2255 -0.4447 13dop H16 1683 4.447 3.813 4.033 -1.8549 1.3978 -0.4933 13dop C9 1684 4.470 3.660 4.168 0.7639 -0.3033 -0.2427 13dop H15 1685 4.541 3.606 4.105 -0.9081 -2.9132 -0.0353 13dop C8 1686 4.455 3.590 4.305 -0.3188 1.0766 0.3927 13dop H13 1687 4.532 3.512 4.302 -0.8550 0.5299 0.6311 13dop H14 1688 4.477 3.659 4.386 0.8607 -0.2710 1.2848 13dop C7 1689 4.320 3.515 4.319 0.1338 -0.3151 -0.1371 13dop H11 1690 4.244 3.592 4.334 2.8224 2.6283 -0.2906 13dop H12 1691 4.302 3.458 4.228 0.2465 -0.6387 0.0436 13dop C6 1692 4.321 3.426 4.439 0.7923 -0.4778 -0.0999 13dop H9 1693 4.408 3.362 4.426 2.7180 2.0093 -0.1211 13dop H10 1694 4.334 3.487 4.528 0.7484 -0.5318 -0.0551 13dop C5 1695 4.196 3.336 4.442 0.0944 -1.1473 0.0465 13dop H7 1696 4.182 3.302 4.339 1.0908 0.9778 -0.8583 13dop H8 1697 4.210 3.258 4.517 -0.2832 -0.2044 1.1332 13dop C4 1698 4.065 3.404 4.495 -0.3202 0.3507 0.3912 13dop H5 1699 4.094 3.447 4.591 -0.2637 -1.8576 1.4040 13dop H6 1700 4.044 3.476 4.415 3.4139 0.9301 -0.2599 13dop C3 1701 3.952 3.295 4.508 0.7681 0.5163 -0.0711 13dop H3 1702 3.938 3.243 4.413 -0.1129 -1.7456 1.2171 13dop H4 1703 3.984 3.219 4.579 2.1816 0.8447 -0.3228 13dop C2 1704 3.828 3.368 4.566 -0.4234 -0.6750 0.2778 13dop H1 1705 3.808 3.460 4.511 0.6591 0.1781 1.2529 13dop H2 1706 3.739 3.310 4.541 -0.1776 0.1285 -2.8765 13dop C1 1707 3.827 3.374 4.718 0.3263 -0.3129 0.3002 13dop O1 1708 3.904 3.320 4.793 0.8582 -0.1103 -0.0231 13dop O7 1709 3.723 3.448 4.760 0.2240 0.0519 0.0665 13dop C26 1710 3.704 3.455 4.903 0.2754 -0.2316 0.2568 13dop H50 1711 3.684 3.355 4.941 0.4575 0.5317 2.5246 13dop H51 1712 3.797 3.491 4.947 -0.2311 2.1609 -0.4540 13dop C25 1713 3.596 3.558 4.932 0.0111 0.4041 -0.5801 13dop C24 1714 3.568 3.593 5.078 0.4476 -0.2910 -0.0844 13dop O4 1715 3.522 3.479 5.138 -0.1658 -0.7060 -0.0517 13dop P1 1716 3.459 3.496 5.285 -0.5071 -0.0989 -0.3026 13dop O2 1717 3.435 3.368 5.353 0.1919 -0.3082 0.0200 13dop O3 1718 3.540 3.582 5.374 -0.1018 0.2402 0.2201 13dop O5 1719 3.320 3.574 5.255 -0.2012 0.0663 -0.2749 13dop C23 1720 3.208 3.561 5.352 -0.4516 0.2049 0.8166 13dop C19 1721 3.222 3.657 5.466 -0.6464 -0.5623 -0.3040 13dop N1 1722 3.131 3.634 5.582 -0.5411 0.2381 -0.4566 13dop C20 1723 2.983 3.657 5.556 -0.7733 -0.8262 -0.0939 13dop H36 1724 2.961 3.763 5.547 2.6206 -0.0557 -0.5376 13dop H37 1725 2.932 3.606 5.638 -0.2837 -2.2078 -0.6068 13dop H38 1726 2.960 3.607 5.461 -0.4045 -1.0281 -0.0808 13dop C21 1727 3.165 3.727 5.695 -0.7530 0.3166 0.2980 13dop H39 1728 3.105 3.725 5.786 2.2725 0.2003 2.4488 13dop H40 1729 3.141 3.826 5.654 -0.1843 1.2938 2.1894 13dop H41 1730 3.272 3.718 5.713 -0.1140 -0.8420 -3.3522 13dop C22 1731 3.151 3.494 5.631 0.2795 0.0997 -0.0916 13dop H42 1732 3.115 3.414 5.565 -1.5897 0.0525 0.9098 13dop H43 1733 3.085 3.478 5.717 1.4949 0.0478 0.8514 13dop H44 1734 3.257 3.497 5.653 0.7223 0.1692 -2.0056 13dop H34 1735 3.323 3.644 5.504 -0.7126 -0.2117 -0.0029 13dop H35 1736 3.225 3.764 5.444 -1.1982 -0.0584 1.7610 13dop H45 1737 3.115 3.592 5.303 -0.9131 0.5182 1.8768 13dop H46 1738 3.192 3.456 5.377 -1.5377 0.0845 -0.2782 13dop H47 1739 3.663 3.609 5.131 0.2182 -3.3100 1.4341 13dop H48 1740 3.501 3.678 5.086 1.4158 0.4492 0.4668 13dop H49 1741 3.617 3.653 4.882 -0.3937 1.1632 0.6523 13dop O6 1742 3.477 3.502 4.862 -0.3830 -0.1955 1.1644 13dop C27 1743 3.378 3.581 4.815 -0.3494 -0.1994 -0.2360 13dop O8 1744 3.376 3.697 4.843 0.9246 -0.3146 -0.1497 13dop C28 1745 3.270 3.516 4.734 0.2092 0.6020 -0.2866 13dop H52 1746 3.173 3.563 4.752 -0.1977 1.1259 -3.3011 13dop H53 1747 3.269 3.408 4.750 0.9835 0.4792 -1.0052 13dop C29 1748 3.292 3.533 4.585 -0.1071 0.0755 1.3142 13dop H54 1749 3.303 3.640 4.567 0.0104 -0.0042 0.9043 13dop H55 1750 3.203 3.509 4.525 -0.5788 2.0249 1.1709 13dop C30 1751 3.404 3.444 4.534 -0.4727 -0.1963 0.1943 13dop H56 1752 3.392 3.337 4.552 0.6003 -0.7099 -1.8470 13dop H57 1753 3.504 3.473 4.569 -0.8360 0.4642 0.7102 13dop C31 1754 3.409 3.459 4.381 0.5523 -0.0588 -0.8934 13dop H58 1755 3.424 3.567 4.368 -0.0882 -0.1436 -2.6579 13dop H59 1756 3.312 3.435 4.337 0.1562 0.6614 -0.4346 13dop C32 1757 3.532 3.389 4.312 0.6430 0.3128 -0.3626 13dop H60 1758 3.540 3.284 4.340 0.1476 0.0349 -1.2326 13dop H61 1759 3.626 3.436 4.341 1.5711 -0.5600 -1.8539 13dop C33 1760 3.516 3.402 4.163 -0.2354 0.4742 0.0646 13dop H62 1761 3.534 3.504 4.129 0.7814 0.6888 1.1764 13dop H63 1762 3.411 3.388 4.138 0.0625 2.1710 -2.4805 13dop C34 1763 3.615 3.314 4.090 0.2112 0.2874 -0.5322 13dop H64 1764 3.609 3.353 3.989 -1.8709 0.4441 -0.3935 13dop H65 1765 3.581 3.210 4.090 -1.2652 0.7387 0.4730 13dop C35 1766 3.758 3.316 4.138 0.1442 -1.0726 -0.1051 13dop H66 1767 3.796 3.223 4.180 0.5661 -0.4239 0.9947 13dop C36 1768 3.844 3.419 4.124 -0.0246 0.1869 -0.4258 13dop H67 1769 3.944 3.409 4.166 -0.0373 1.6698 0.0384 13dop C37 1770 3.821 3.558 4.073 -0.2947 0.5513 0.6096 13dop H68 1771 3.725 3.569 4.021 1.0760 0.8699 -2.0137 13dop H69 1772 3.906 3.581 4.009 -0.3312 0.5130 0.5469 13dop C38 1773 3.821 3.666 4.186 0.0955 -0.4060 0.1554 13dop H70 1774 3.918 3.672 4.236 1.2813 -2.0843 -1.7717 13dop H71 1775 3.747 3.626 4.256 -2.9154 3.4575 -0.4680 13dop C39 1776 3.766 3.796 4.128 -0.3821 -0.8501 0.4978 13dop H72 1777 3.741 3.866 4.208 0.4171 2.5493 -1.9689 13dop H73 1778 3.676 3.784 4.067 -0.2711 1.9588 -0.3896 13dop C40 1779 3.870 3.864 4.027 0.5478 -1.2430 -0.0958 13dop H74 1780 3.885 3.790 3.948 -1.0952 -0.2259 -1.4187 13dop H75 1781 3.963 3.884 4.081 0.0068 -2.3241 1.3316 13dop C41 1782 3.842 4.003 3.962 -0.3873 0.6089 0.0423 13dop H76 1783 3.804 4.075 4.034 0.0571 -0.6282 1.5559 13dop H77 1784 3.761 3.985 3.890 1.9205 -0.1911 -2.5314 13dop C42 1785 3.966 4.062 3.898 0.5981 -0.2024 0.9166 13dop H78 1786 4.015 3.993 3.829 -1.2753 -0.5856 -0.0982 13dop H79 1787 4.043 4.076 3.974 -0.6428 2.0540 1.8544 13dop C43 1788 3.919 4.191 3.819 -0.4485 -0.3548 0.0591 13dop H80 1789 3.862 4.253 3.889 -0.1543 -2.4259 2.2967 13dop H81 1790 3.858 4.166 3.732 1.5783 0.6592 -1.7462 13dop C44 1791 4.053 4.254 3.771 -0.2584 0.1478 0.5919 13dop H82 1792 4.129 4.248 3.849 -1.0295 0.4411 1.3818 13dop H83 1793 4.045 4.359 3.741 4.6530 0.5376 -0.2339 13dop H84 1794 4.088 4.197 3.684 -2.1448 -1.2131 0.6512 14dop C18 1795 0.006 2.643 3.096 -0.3808 0.0521 0.3185 14dop H31 1796 0.082 2.709 3.055 -1.0474 0.1744 -0.7699 14dop H32 1797 -0.091 2.663 3.050 -0.3182 -0.8023 -0.2228 14dop H33 1798 0.034 2.541 3.067 1.4915 0.7964 -0.6777 14dop C17 1799 -0.012 2.655 3.247 -0.1474 -0.1544 -0.4059 14dop H29 1800 -0.093 2.592 3.286 -0.3433 1.3213 1.7432 14dop H30 1801 0.079 2.623 3.297 -0.7505 -1.5154 -0.1159 14dop C16 1802 -0.038 2.810 3.276 -0.3929 0.2418 -0.0978 14dop H27 1803 0.042 2.867 3.228 0.0666 -1.4766 -1.4741 14dop H28 1804 -0.134 2.847 3.240 -0.9031 -2.0757 -1.2953 14dop C15 1805 -0.026 2.851 3.427 0.0178 -0.0863 0.6824 14dop H25 1806 -0.096 2.791 3.486 -1.2771 2.0322 1.4161 14dop H26 1807 0.073 2.827 3.467 -0.3019 0.1642 1.6553 14dop C14 1808 -0.056 3.002 3.443 -0.0369 0.1032 0.3276 14dop H23 1809 0.015 3.056 3.380 -0.3431 1.6356 1.2653 14dop H24 1810 -0.155 3.029 3.405 0.8138 0.7341 -1.5575 14dop C13 1811 -0.065 3.047 3.588 -1.0190 0.6453 -0.1640 14dop H21 1812 -0.140 2.984 3.636 0.7640 -0.9888 0.6011 14dop H22 1813 0.027 3.040 3.646 0.6281 0.7463 -2.6023 14dop C12 1814 -0.131 3.184 3.595 -0.0097 -0.1533 -0.4238 14dop H19 1815 -0.067 3.250 3.537 1.1688 -0.2004 0.7726 14dop H20 1816 -0.233 3.178 3.556 -0.8900 -2.2272 1.9174 14dop C11 1817 -0.137 3.243 3.742 -0.4903 -0.3197 -0.2217 14dop H17 1818 -0.191 3.166 3.796 0.6048 -1.5070 -0.7652 14dop H18 1819 -0.036 3.250 3.785 -0.7341 -0.1010 0.3206 14dop C10 1820 -0.210 3.374 3.744 -0.3221 -0.2277 -0.0867 14dop H16 1821 -0.160 3.443 3.676 0.3912 -1.4758 -0.8818 14dop C9 1822 -0.309 3.408 3.824 1.0326 -0.9291 0.0029 14dop H15 1823 -0.339 3.512 3.821 0.3915 -1.1278 -0.9620 14dop C8 1824 -0.388 3.326 3.925 0.0038 -0.3831 0.6719 14dop H13 1825 -0.495 3.349 3.926 0.1423 0.2760 0.6157 14dop H14 1826 -0.391 3.223 3.891 0.1512 -0.4169 0.7611 14dop C7 1827 -0.318 3.341 4.069 -0.4257 -0.3353 0.6301 14dop H11 1828 -0.211 3.320 4.063 -0.1640 0.1236 2.7363 14dop H12 1829 -0.327 3.439 4.115 1.1116 0.0561 0.1776 14dop C6 1830 -0.377 3.236 4.160 0.5969 -0.2491 -0.6068 14dop H9 1831 -0.477 3.278 4.173 0.3974 -0.6845 -0.7229 14dop H10 1832 -0.386 3.144 4.103 -0.4590 -0.6111 0.1273 14dop C5 1833 -0.312 3.236 4.301 0.4853 0.2023 0.7739 14dop H7 1834 -0.214 3.189 4.288 -0.0035 -0.4318 -0.7169 14dop H8 1835 -0.301 3.336 4.344 -0.1251 1.0610 -0.9918 14dop C4 1836 -0.400 3.152 4.400 -0.4731 0.2930 -0.5612 14dop H5 1837 -0.498 3.198 4.396 -1.2723 -1.3986 -2.4302 14dop H6 1838 -0.414 3.055 4.352 1.0890 -0.1748 -0.1357 14dop C3 1839 -0.346 3.138 4.543 0.0712 0.3973 -0.6232 14dop H3 1840 -0.304 3.230 4.585 0.0700 -0.5598 1.6372 14dop H4 1841 -0.433 3.120 4.607 1.3943 -0.6133 0.9775 14dop C2 1842 -0.245 3.022 4.562 -0.4980 -0.1231 -0.4725 14dop H1 1843 -0.271 2.929 4.511 -0.4537 0.3897 -1.4615 14dop H2 1844 -0.154 3.048 4.508 -0.6317 1.3964 -0.0334 14dop C1 1845 -0.226 2.979 4.702 0.3801 -0.3406 -0.2973 14dop O1 1846 -0.287 2.884 4.752 0.1168 -0.2514 0.3974 14dop O7 1847 -0.151 3.068 4.765 0.4246 -0.2433 -0.0575 14dop C26 1848 -0.147 3.065 4.905 -0.0762 -0.3952 -0.3469 14dop H50 1849 -0.245 3.063 4.953 0.6989 1.0453 1.4198 14dop H51 1850 -0.086 2.978 4.931 2.4107 1.3745 0.1569 14dop C25 1851 -0.053 3.174 4.960 -0.6856 -0.3927 -0.4489 14dop C24 1852 -0.036 3.149 5.113 0.1727 -0.0057 0.1965 14dop O4 1853 -0.165 3.157 5.182 -0.5713 -0.2936 0.0982 14dop P1 1854 -0.170 3.140 5.336 -0.2123 -0.0422 0.1976 14dop O2 1855 -0.057 3.214 5.397 0.1585 -0.4196 0.5064 14dop O3 1856 -0.284 3.198 5.402 0.4748 0.0584 0.2055 14dop O5 1857 -0.162 2.986 5.365 0.3888 0.1706 0.7014 14dop C23 1858 -0.220 2.895 5.270 0.4174 -0.5697 -0.3629 14dop C19 1859 -0.229 2.753 5.332 -0.3529 0.3043 0.1945 14dop N1 1860 -0.361 2.744 5.420 -0.0843 -0.3288 -0.5093 14dop C20 1861 -0.362 2.610 5.485 0.0351 -0.4061 0.0818 14dop H36 1862 -0.361 2.531 5.410 -1.4948 0.4215 -0.8531 14dop H37 1863 -0.457 2.600 5.538 -0.2156 -1.1982 -0.4985 14dop H38 1864 -0.273 2.615 5.548 -1.5623 -0.2589 2.4767 14dop C21 1865 -0.489 2.749 5.335 0.3765 0.2662 0.8798 14dop H39 1866 -0.576 2.746 5.401 -2.8929 2.0841 -2.9562 14dop H40 1867 -0.503 2.657 5.278 -0.2058 -0.5877 2.3475 14dop H41 1868 -0.494 2.832 5.264 0.8781 -0.7660 -0.4001 14dop C22 1869 -0.360 2.847 5.531 -0.1270 0.0049 0.3865 14dop H42 1870 -0.272 2.835 5.594 0.3106 -0.2111 -0.2546 14dop H43 1871 -0.454 2.832 5.584 0.6035 -0.0100 1.7221 14dop H44 1872 -0.364 2.947 5.488 -2.9676 -0.1087 0.2108 14dop H34 1873 -0.235 2.686 5.246 -0.7375 3.0600 -2.0669 14dop H35 1874 -0.142 2.744 5.398 -0.1246 0.4884 -0.0775 14dop H45 1875 -0.317 2.931 5.235 -0.4067 -1.8574 0.5159 14dop H46 1876 -0.151 2.887 5.186 1.8639 -0.5275 0.7894 14dop H47 1877 -0.005 3.045 5.128 -2.3553 -0.4050 3.9124 14dop H48 1878 0.042 3.217 5.150 0.7401 -1.3338 1.5769 14dop H49 1879 0.048 3.175 4.918 -0.6000 1.9400 -0.2680 14dop O6 1880 -0.111 3.302 4.930 -0.4950 0.0650 -0.5295 14dop C27 1881 -0.029 3.408 4.917 0.0146 -0.3402 -0.4077 14dop O8 1882 0.091 3.408 4.937 -0.1615 0.1944 -0.1082 14dop C28 1883 -0.118 3.534 4.881 -0.2395 0.5877 -0.1740 14dop H52 1884 -0.058 3.625 4.875 -0.5276 0.7477 -0.7372 14dop H53 1885 -0.201 3.547 4.951 -0.1787 -0.2409 0.0710 14dop C29 1886 -0.173 3.520 4.737 -0.3364 -0.3343 -0.1915 14dop H54 1887 -0.227 3.614 4.720 0.0295 -0.3693 -1.7283 14dop H55 1888 -0.246 3.439 4.729 -0.2786 -0.2577 -1.9369 14dop C30 1889 -0.060 3.521 4.637 -0.2386 -0.0021 -0.1822 14dop H56 1890 0.024 3.586 4.659 -2.0544 2.6525 -0.5329 14dop H57 1891 -0.103 3.564 4.545 -2.3371 -2.3110 -0.3688 14dop C31 1892 -0.015 3.383 4.585 -0.5779 -0.1446 -0.0010 14dop H58 1893 -0.094 3.324 4.538 2.4412 -2.5098 -2.4655 14dop H59 1894 0.014 3.330 4.676 -1.6358 -2.0471 -0.7336 14dop C32 1895 0.115 3.390 4.497 -0.4227 -0.9674 -0.7739 14dop H60 1896 0.150 3.288 4.478 -1.6399 -1.5748 0.1063 14dop H61 1897 0.198 3.445 4.542 -0.7879 -0.4250 -0.7470 14dop C33 1898 0.085 3.444 4.354 0.0422 -0.6810 -0.7501 14dop H62 1899 0.053 3.549 4.363 0.3041 -0.7659 2.3596 14dop H63 1900 0.011 3.385 4.300 0.1524 1.0405 -2.9187 14dop C34 1901 0.224 3.457 4.283 -0.3081 -0.9822 -0.6175 14dop H64 1902 0.293 3.482 4.364 -1.0402 0.6641 -0.4683 14dop H65 1903 0.228 3.535 4.207 -0.1900 -0.8701 -0.4983 14dop C35 1904 0.278 3.327 4.227 0.6236 -0.3313 0.2456 14dop H66 1905 0.346 3.278 4.296 2.3924 0.1802 -1.0889 14dop C36 1906 0.250 3.270 4.112 0.0462 -0.2788 0.6883 14dop H67 1907 0.295 3.174 4.091 1.4444 -0.0569 2.4617 14dop C37 1908 0.150 3.332 4.007 0.5228 -0.0311 -0.5875 14dop H68 1909 0.101 3.420 4.048 1.8598 0.5444 -0.1574 14dop H69 1910 0.075 3.254 3.996 1.8718 -1.3808 -0.6143 14dop C38 1911 0.209 3.376 3.873 0.3938 0.9847 -0.0254 14dop H70 1912 0.297 3.437 3.895 0.9851 -0.5665 2.3932 14dop H71 1913 0.138 3.439 3.820 -1.6275 1.4279 2.9304 14dop C39 1914 0.258 3.256 3.791 -0.7270 -0.1910 0.2301 14dop H72 1915 0.180 3.181 3.789 -1.2390 0.1875 2.8479 14dop H73 1916 0.343 3.214 3.845 0.8292 4.3904 1.8697 14dop C40 1917 0.307 3.294 3.648 -0.3746 0.6038 -0.1068 14dop H74 1918 0.381 3.374 3.634 2.7219 -2.1995 -1.0407 14dop H75 1919 0.219 3.339 3.602 0.2183 0.3017 -1.5833 14dop C41 1920 0.363 3.177 3.566 -0.3344 0.0713 0.9693 14dop H76 1921 0.300 3.088 3.573 -1.0926 0.4498 -0.4941 14dop H77 1922 0.458 3.147 3.610 0.3917 0.4596 -0.2863 14dop C42 1923 0.382 3.231 3.413 -0.4638 0.0682 -0.6555 14dop H78 1924 0.434 3.327 3.418 1.6152 -0.8656 -2.4585 14dop H79 1925 0.279 3.246 3.380 -0.4816 3.1769 0.5162 14dop C43 1926 0.463 3.128 3.327 0.2965 0.2899 -0.1556 14dop H80 1927 0.569 3.118 3.350 0.5254 1.8157 -0.4685 14dop H81 1928 0.472 3.170 3.226 0.8153 -0.7989 -0.5797 14dop C44 1929 0.397 2.993 3.303 0.0127 0.2996 -0.1975 14dop H82 1930 0.451 2.936 3.227 -2.2185 -0.1687 -1.5229 14dop H83 1931 0.293 3.009 3.275 -0.5723 -0.2879 1.5303 14dop H84 1932 0.402 2.938 3.397 0.3690 -1.9583 -1.4604 15dop C18 1933 1.763 1.457 3.340 -0.2280 -0.5039 -0.7586 15dop H31 1934 1.687 1.528 3.304 -1.0957 -1.7853 -1.5405 15dop H32 1935 1.862 1.491 3.309 -1.4917 2.9785 -1.4592 15dop H33 1936 1.755 1.473 3.447 1.1173 3.4418 -1.0846 15dop C17 1937 1.719 1.307 3.297 -0.0108 0.6818 -0.2310 15dop H29 1938 1.612 1.292 3.285 -0.1445 -2.1007 3.1478 15dop H30 1939 1.751 1.293 3.193 2.4602 0.5651 0.4911 15dop C16 1940 1.797 1.203 3.391 -0.9618 0.0673 0.4554 15dop H27 1941 1.818 1.114 3.332 -0.5444 -1.3479 2.6191 15dop H28 1942 1.899 1.233 3.416 -0.2067 -2.7111 1.1009 15dop C15 1943 1.732 1.191 3.533 0.0821 0.8107 0.3330 15dop H25 1944 1.786 1.121 3.598 0.6692 1.3136 0.3974 15dop H26 1945 1.734 1.287 3.585 -0.7076 0.4538 1.0542 15dop C14 1946 1.589 1.141 3.517 0.6735 0.5002 -0.2112 15dop H23 1947 1.526 1.229 3.499 1.0884 0.3499 -2.6963 15dop H24 1948 1.590 1.075 3.430 1.2777 -0.7412 0.7002 15dop C13 1949 1.546 1.069 3.646 0.2762 0.2798 0.4601 15dop H21 1950 1.449 1.022 3.630 0.4673 0.2454 -0.7334 15dop H22 1951 1.613 0.984 3.666 -0.8866 -0.9129 -0.5412 15dop C12 1952 1.525 1.173 3.762 -0.1753 -0.4366 -0.3524 15dop H19 1953 1.609 1.188 3.831 -2.6129 1.3353 2.4573 15dop H20 1954 1.500 1.270 3.720 1.4962 -0.0166 -0.4567 15dop C11 1955 1.412 1.128 3.859 -0.7030 0.6405 0.3331 15dop H17 1956 1.324 1.109 3.796 -1.0585 2.1495 0.3549 15dop H18 1957 1.438 1.031 3.902 0.7114 1.5825 1.6723 15dop C10 1958 1.377 1.232 3.965 0.1282 -0.3701 -0.0116 15dop H16 1959 1.316 1.314 3.927 -1.9013 -0.4319 2.7668 15dop C9 1960 1.397 1.221 4.094 -0.0724 -0.3033 0.2384 15dop H15 1961 1.350 1.295 4.158 -0.5894 -0.3945 -0.0341 15dop C8 1962 1.476 1.117 4.164 0.4565 -0.9632 -0.1349 15dop H13 1963 1.428 1.084 4.256 0.1515 0.4998 0.2625 15dop H14 1964 1.486 1.030 4.099 0.1521 -1.1016 0.0029 15dop C7 1965 1.622 1.153 4.207 0.3436 -0.9449 -0.0448 15dop H11 1966 1.678 1.062 4.227 -0.7125 -1.2439 1.6725 15dop H12 1967 1.670 1.201 4.121 0.8209 0.1637 0.8173 15dop C6 1968 1.622 1.249 4.322 0.0031 -0.1037 -0.3662 15dop H9 1969 1.563 1.337 4.299 -1.2822 -0.2090 2.1653 15dop H10 1970 1.587 1.197 4.412 3.0276 0.2670 1.1635 15dop C5 1971 1.765 1.301 4.351 -0.0345 -0.5657 -0.7360 15dop H7 1972 1.834 1.220 4.376 1.5446 1.6215 2.7003 15dop H8 1973 1.796 1.357 4.263 -0.5401 -1.0058 -1.2009 15dop C4 1974 1.784 1.406 4.460 0.3278 -0.1420 0.0727 15dop H5 1975 1.747 1.498 4.415 1.7346 0.2463 -0.3457 15dop H6 1976 1.728 1.390 4.553 -0.4271 -1.2516 -0.5503 15dop C3 1977 1.932 1.417 4.506 -0.1656 -0.1632 -0.2165 15dop H3 1978 1.970 1.323 4.549 -0.5841 -1.2614 -2.1431 15dop H4 1979 1.987 1.444 4.416 -1.3419 0.1221 -0.8652 15dop C2 1980 1.966 1.534 4.606 -0.3679 -0.4897 0.2193 15dop H1 1981 2.074 1.530 4.620 -0.2236 -1.4973 -1.0595 15dop H2 1982 1.954 1.630 4.554 2.2596 -1.2003 -1.9128 15dop C1 1983 1.898 1.521 4.741 0.3095 0.8342 0.1214 15dop O1 1984 1.854 1.410 4.781 -0.3885 0.3598 0.3667 15dop O7 1985 1.892 1.642 4.800 -0.5324 -0.3655 -0.3669 15dop C26 1986 1.835 1.645 4.936 0.3353 0.0116 0.2904 15dop H50 1987 1.727 1.635 4.923 0.5074 -1.7752 -0.0002 15dop H51 1988 1.881 1.568 4.998 1.4812 0.3642 -0.0870 15dop C25 1989 1.858 1.791 4.978 0.1541 0.5560 -0.1142 15dop C24 1990 1.847 1.811 5.129 -0.5385 0.2776 -0.0913 15dop O4 1991 1.711 1.789 5.175 0.0812 0.4007 0.0265 15dop P1 1992 1.675 1.800 5.327 -0.5736 0.0343 -0.2205 15dop O2 1993 1.687 1.677 5.411 0.1242 -0.2196 0.4792 15dop O3 1994 1.757 1.899 5.400 0.3740 0.1975 -0.2024 15dop O5 1995 1.532 1.852 5.309 -0.0151 -0.4652 -0.1941 15dop C23 1996 1.419 1.797 5.385 0.0007 -0.2341 -0.2143 15dop C19 1997 1.306 1.901 5.403 0.4998 0.2160 0.7174 15dop N1 1998 1.318 1.994 5.519 -0.5009 0.7879 -0.2179 15dop C20 1999 1.313 1.930 5.658 -0.7542 0.2057 0.1488 15dop H36 2000 1.215 1.892 5.691 -0.9463 1.2994 0.8788 15dop H37 2001 1.351 2.007 5.724 3.7557 0.3544 -2.2573 15dop H38 2002 1.381 1.846 5.667 0.3648 1.0846 0.0489 15dop C21 2003 1.219 2.098 5.517 0.4801 0.3163 -0.4008 15dop H39 2004 1.269 2.187 5.556 0.2589 -0.2557 1.3065 15dop H40 2005 1.132 2.078 5.579 1.0133 2.0050 0.9806 15dop H41 2006 1.192 2.099 5.412 0.3224 -1.0332 -0.3955 15dop C22 2007 1.452 2.051 5.516 0.3458 0.6074 0.3335 15dop H42 2008 1.477 2.091 5.418 -2.6038 -0.6448 -1.0595 15dop H43 2009 1.524 1.975 5.550 1.4970 1.6714 0.3443 15dop H44 2010 1.449 2.135 5.585 -0.4647 0.9756 -0.1352 15dop H34 2011 1.299 1.966 5.315 2.1409 0.3278 0.6347 15dop H35 2012 1.208 1.856 5.416 0.3669 0.2005 -0.2439 15dop H45 2013 1.381 1.707 5.337 2.1166 -1.7808 0.8368 15dop H46 2014 1.461 1.773 5.483 0.3818 -0.6245 -0.4659 15dop H47 2015 1.906 1.741 5.188 -0.6722 -0.4797 -0.8361 15dop H48 2016 1.876 1.914 5.150 -1.2934 1.0127 -2.3365 15dop H49 2017 1.961 1.817 4.950 0.6775 -0.5574 0.6866 15dop O6 2018 1.764 1.880 4.905 0.4188 -0.1416 -0.6785 15dop C27 2019 1.780 2.017 4.909 -1.1954 -0.7613 -0.0741 15dop O8 2020 1.888 2.077 4.928 -0.2774 0.4268 0.8926 15dop C28 2021 1.649 2.088 4.890 0.3898 0.1695 -0.0243 15dop H52 2022 1.642 2.177 4.952 0.1472 0.8934 -1.0688 15dop H53 2023 1.560 2.030 4.918 0.8867 -1.0775 -0.9422 15dop C29 2024 1.623 2.142 4.747 0.3203 1.3294 0.2391 15dop H54 2025 1.529 2.198 4.749 0.0712 0.8997 0.8023 15dop H55 2026 1.619 2.059 4.677 -0.2065 2.4657 -1.1344 15dop C30 2027 1.738 2.243 4.714 0.5816 0.4261 -0.2584 15dop H56 2028 1.835 2.193 4.711 -0.1084 -1.0599 0.9062 15dop H57 2029 1.740 2.324 4.787 0.3248 0.5214 -0.3579 15dop C31 2030 1.715 2.316 4.577 -0.4758 -0.1231 0.2725 15dop H58 2031 1.631 2.387 4.581 -0.0638 0.7551 -3.2632 15dop H59 2032 1.693 2.248 4.495 -0.2329 0.0707 0.0455 15dop C32 2033 1.834 2.406 4.531 -0.4860 0.0488 -0.4723 15dop H60 2034 1.878 2.466 4.611 -0.1053 0.4122 -0.9446 15dop H61 2035 1.806 2.473 4.449 -1.0775 0.0709 -0.2582 15dop C33 2036 1.941 2.310 4.480 -0.3052 -0.2569 -0.0937 15dop H62 2037 1.913 2.235 4.406 1.9498 -2.4575 1.1203 15dop H63 2038 1.996 2.261 4.560 -1.0885 -1.1733 -0.0999 15dop C34 2039 2.059 2.386 4.421 0.7918 -0.2986 -0.1080 15dop H64 2040 2.080 2.480 4.472 1.2989 -1.5281 2.0490 15dop H65 2041 2.011 2.417 4.328 0.3610 1.3715 0.6351 15dop C35 2042 2.188 2.317 4.395 0.3228 -0.5723 -0.1144 15dop H66 2043 2.262 2.331 4.473 -1.6789 0.7687 1.6501 15dop C36 2044 2.218 2.263 4.280 1.1523 0.1533 0.1762 15dop H67 2045 2.318 2.225 4.258 0.3748 -0.4475 -2.7413 15dop C37 2046 2.123 2.242 4.164 -0.4509 -0.4147 -0.6804 15dop H68 2047 2.150 2.320 4.093 -2.3189 0.2350 -0.7091 15dop H69 2048 2.016 2.249 4.186 -0.8990 -2.2216 -2.0807 15dop C38 2049 2.155 2.102 4.111 0.9179 -0.2439 0.3788 15dop H70 2050 2.156 2.025 4.189 -0.3498 0.5333 1.1914 15dop H71 2051 2.259 2.106 4.078 0.7242 -1.7685 -0.4981 15dop C39 2052 2.074 2.049 3.990 -0.1507 0.4050 -0.3544 15dop H72 2053 2.100 1.944 3.972 -0.6129 0.3021 -0.4305 15dop H73 2054 2.098 2.110 3.903 -0.6313 1.9034 0.5429 15dop C40 2055 1.922 2.048 4.016 0.1599 0.1612 0.8819 15dop H74 2056 1.887 2.151 4.024 1.6221 0.9630 -1.9052 15dop H75 2057 1.903 2.003 4.114 -0.6907 -1.5783 -0.0260 15dop C41 2058 1.841 1.967 3.910 -0.2053 0.5105 -0.1607 15dop H76 2059 1.874 2.003 3.812 1.5855 2.6090 1.1185 15dop H77 2060 1.732 1.982 3.915 -0.2099 0.6815 -0.7266 15dop C42 2061 1.874 1.819 3.905 0.1380 0.8173 0.8382 15dop H78 2062 1.869 1.775 4.005 0.0333 -1.2760 -0.0436 15dop H79 2063 1.976 1.797 3.874 -0.4665 0.6197 -1.1377 15dop C43 2064 1.766 1.744 3.816 -0.0746 0.2848 -0.4517 15dop H80 2065 1.795 1.746 3.711 3.0153 -0.7755 0.2767 15dop H81 2066 1.668 1.791 3.825 0.2103 0.7720 0.1805 15dop C44 2067 1.755 1.595 3.863 0.2841 0.3122 -0.2270 15dop H82 2068 1.842 1.531 3.849 0.0876 0.2344 -1.1452 15dop H83 2069 1.686 1.558 3.787 -0.6615 2.1079 -0.3161 15dop H84 2070 1.705 1.566 3.956 -3.3616 -1.0312 -2.3676 16dop C18 2071 1.704 2.391 4.155 0.6447 -0.1311 0.0756 16dop H31 2072 1.717 2.489 4.199 2.3724 0.5037 -1.6990 16dop H32 2073 1.727 2.387 4.048 1.5018 -2.2432 0.2897 16dop H33 2074 1.786 2.327 4.188 0.9605 -1.2381 -2.5420 16dop C17 2075 1.561 2.329 4.172 -0.3661 0.0156 0.6189 16dop H29 2076 1.534 2.303 4.274 -1.3449 -0.5116 0.2375 16dop H30 2077 1.481 2.394 4.137 0.2244 0.5776 0.2971 16dop C16 2078 1.554 2.187 4.107 0.4351 0.1879 -0.6387 16dop H27 2079 1.562 2.188 3.998 0.3577 2.2987 -0.6725 16dop H28 2080 1.635 2.127 4.148 -0.9582 -1.4932 -0.2139 16dop C15 2081 1.418 2.125 4.147 -0.6108 0.1107 0.2489 16dop H25 2082 1.429 2.089 4.249 0.5172 0.6043 0.3209 16dop H26 2083 1.330 2.190 4.140 -0.3136 0.4230 -0.9043 16dop C14 2084 1.392 2.008 4.051 -0.1094 -0.1312 -0.4828 16dop H23 2085 1.378 2.047 3.950 1.0630 0.5225 -0.4175 16dop H24 2086 1.472 1.935 4.035 0.0496 -0.2516 0.7634 16dop C13 2087 1.268 1.935 4.101 0.7845 -0.0569 -0.2048 16dop H21 2088 1.290 1.892 4.199 0.4907 1.9428 0.8044 16dop H22 2089 1.193 2.014 4.115 0.6158 0.1338 -1.9376 16dop C12 2090 1.220 1.823 4.001 0.0117 0.7645 -0.0305 16dop H19 2091 1.121 1.790 4.033 -0.1560 -0.3234 -1.5409 16dop H20 2092 1.203 1.856 3.898 -0.9071 -4.6592 -1.9225 16dop C11 2093 1.304 1.698 4.000 -0.3260 -0.2672 -1.0333 16dop H17 2094 1.271 1.632 3.920 -3.6699 -1.0386 0.7925 16dop H18 2095 1.403 1.733 3.972 -0.2717 1.3097 0.9243 16dop C10 2096 1.290 1.616 4.132 -0.2807 -0.2983 -0.5014 16dop H16 2097 1.187 1.584 4.145 -0.4994 0.5828 -0.0451 16dop C9 2098 1.384 1.574 4.213 -1.1138 1.0060 -0.9565 16dop H15 2099 1.360 1.495 4.284 -1.2478 0.6328 -1.4107 16dop C8 2100 1.533 1.618 4.213 0.1723 -0.4292 0.0703 16dop H13 2101 1.597 1.529 4.214 0.1438 -0.4456 0.6926 16dop H14 2102 1.551 1.676 4.122 -2.9928 -0.0734 -0.4272 16dop C7 2103 1.565 1.706 4.340 -0.4600 -0.8028 0.9773 16dop H11 2104 1.485 1.778 4.362 2.3748 2.6830 0.9131 16dop H12 2105 1.582 1.637 4.423 1.6950 -0.2483 1.0374 16dop C6 2106 1.689 1.799 4.304 0.4728 -0.0476 -0.5233 16dop H9 2107 1.774 1.746 4.260 1.6675 2.4066 -1.3862 16dop H10 2108 1.659 1.878 4.234 0.9665 0.7436 0.1271 16dop C5 2109 1.734 1.866 4.437 -0.8074 -0.3611 0.7107 16dop H7 2110 1.669 1.945 4.475 -1.2432 -1.3830 2.1906 16dop H8 2111 1.739 1.779 4.504 -0.1066 -0.0281 1.1003 16dop C4 2112 1.883 1.929 4.423 -0.0504 -0.3931 0.0248 16dop H5 2113 1.941 1.870 4.350 0.1037 -1.8975 1.3037 16dop H6 2114 1.876 2.030 4.383 2.7019 -0.5256 -1.0490 16dop C3 2115 1.959 1.933 4.554 -0.9236 0.6731 -0.5975 16dop H3 2116 1.900 1.992 4.626 -2.5913 -1.6187 0.0265 16dop H4 2117 1.964 1.835 4.602 -1.5920 0.7455 -0.3679 16dop C2 2118 2.107 1.974 4.534 -0.2351 -0.4448 -0.1061 16dop H1 2119 2.154 1.898 4.471 -0.2271 -1.6009 1.2398 16dop H2 2120 2.118 2.064 4.473 1.5606 0.1497 1.0333 16dop C1 2121 2.178 1.985 4.656 0.3935 0.3645 -0.7465 16dop O1 2122 2.221 1.888 4.720 0.0410 -0.5107 -0.1571 16dop O7 2123 2.166 2.110 4.703 0.1103 -0.4237 -0.2399 16dop C26 2124 2.224 2.151 4.830 -0.7904 0.3176 0.1445 16dop H50 2125 2.177 2.233 4.884 2.8507 0.3181 3.8216 16dop H51 2126 2.207 2.066 4.896 1.1421 0.2137 0.5720 16dop C25 2127 2.375 2.171 4.828 0.1076 0.2208 0.7074 16dop C24 2128 2.437 2.189 4.971 -0.4793 0.3016 -0.5054 16dop O4 2129 2.352 2.265 5.061 0.2241 -0.0186 0.0055 16dop P1 2130 2.370 2.246 5.220 -0.1874 -0.1030 -0.0255 16dop O2 2131 2.509 2.213 5.273 0.4321 -0.7126 -0.1948 16dop O3 2132 2.348 2.365 5.307 0.1466 0.2397 0.0434 16dop O5 2133 2.275 2.133 5.256 -0.3854 0.3707 -0.5424 16dop C23 2134 2.138 2.157 5.297 0.3197 -0.8959 -0.2811 16dop C19 2135 2.084 2.029 5.364 -0.4408 -0.2242 -0.2189 16dop N1 2136 2.114 2.014 5.511 -0.0913 -0.6181 0.1047 16dop C20 2137 2.063 1.885 5.549 -0.4588 0.2123 -0.6914 16dop H36 2138 1.956 1.881 5.529 -0.9601 1.6931 1.3607 16dop H37 2139 2.075 1.872 5.656 -0.9934 -0.2047 -0.6738 16dop H38 2140 2.116 1.806 5.495 -0.6022 -0.2722 -0.1357 16dop C21 2141 2.049 2.126 5.590 0.3052 -0.5330 0.1943 16dop H39 2142 1.942 2.116 5.574 0.1276 -0.3010 1.2124 16dop H40 2143 2.087 2.220 5.550 -2.3619 0.1674 -0.8817 16dop H41 2144 2.082 2.108 5.692 -1.2440 -2.1608 0.4661 16dop C22 2145 2.265 2.023 5.537 -0.0544 0.2797 -0.2575 16dop H42 2146 2.309 2.117 5.505 0.5766 0.2185 0.4227 16dop H43 2147 2.320 1.934 5.508 -1.0012 -0.2573 -0.4542 16dop H44 2148 2.278 2.030 5.645 -0.1258 -2.2168 -0.0317 16dop H34 2149 1.978 2.019 5.339 -1.2700 1.2195 2.3060 16dop H35 2150 2.134 1.944 5.318 1.6012 0.5981 0.3829 16dop H45 2151 2.138 2.244 5.363 0.9735 -2.0146 1.2481 16dop H46 2152 2.082 2.178 5.206 2.0099 -0.9255 -1.3576 16dop H47 2153 2.450 2.090 5.015 -2.1701 0.0594 -0.5038 16dop H48 2154 2.533 2.240 4.959 -0.8136 0.9414 -0.5455 16dop H49 2155 2.427 2.085 4.787 0.5939 0.1082 1.5328 16dop O6 2156 2.402 2.296 4.753 -0.2456 -0.0130 -0.6189 16dop C27 2157 2.521 2.322 4.697 -0.7690 -0.2519 -0.3822 16dop O8 2158 2.621 2.252 4.720 0.4042 -0.0321 0.4556 16dop C28 2159 2.528 2.442 4.609 0.0054 -0.4382 -0.3767 16dop H52 2160 2.582 2.513 4.672 0.1063 -2.1284 1.5364 16dop H53 2161 2.426 2.475 4.590 0.0005 0.0728 0.4644 16dop C29 2162 2.611 2.425 4.480 0.1781 -0.0197 0.0675 16dop H54 2163 2.705 2.376 4.505 1.8160 2.9376 0.2344 16dop H55 2164 2.642 2.525 4.448 1.4809 -0.5740 -0.4497 16dop C30 2165 2.543 2.352 4.366 0.8217 0.5624 0.7195 16dop H56 2166 2.450 2.405 4.345 1.9970 2.1400 -0.7620 16dop H57 2167 2.510 2.253 4.398 -2.4178 0.8492 -1.2472 16dop C31 2168 2.625 2.335 4.240 -0.2519 0.0862 -0.0041 16dop H58 2169 2.660 2.431 4.200 0.4102 -0.0006 0.3514 16dop H59 2170 2.562 2.288 4.164 -0.0328 -0.4158 0.1209 16dop C32 2171 2.753 2.253 4.267 0.7492 -0.1456 -0.8085 16dop H60 2172 2.718 2.157 4.305 -0.9179 0.8142 0.2358 16dop H61 2173 2.821 2.298 4.340 -0.4162 -0.1589 0.3192 16dop C33 2174 2.840 2.239 4.141 -0.1334 0.2077 -0.7122 16dop H62 2175 2.858 2.335 4.093 0.3614 0.8137 0.6423 16dop H63 2176 2.791 2.175 4.067 0.7793 -1.3968 0.0174 16dop C34 2177 2.983 2.185 4.176 -0.5059 -0.3772 0.3102 16dop H64 2178 2.975 2.078 4.198 1.0577 -1.0073 -1.7672 16dop H65 2179 3.021 2.237 4.264 -2.2421 1.4998 0.0231 16dop C35 2180 3.068 2.189 4.045 0.4663 -0.4408 0.2780 16dop H66 2181 3.038 2.122 3.965 0.3320 0.2831 -0.2967 16dop C36 2182 3.178 2.261 4.030 -1.0318 -0.2921 0.3684 16dop H67 2183 3.239 2.253 3.940 -1.5721 1.1120 -0.1529 16dop C37 2184 3.221 2.366 4.122 0.3418 0.3002 0.3254 16dop H68 2185 3.170 2.365 4.219 -0.2224 -1.5368 0.0403 16dop H69 2186 3.191 2.466 4.089 -0.7821 -0.9482 -2.7998 16dop C38 2187 3.373 2.377 4.137 -0.0671 -0.4025 -0.5395 16dop H70 2188 3.425 2.370 4.042 -1.4477 -1.0059 -1.2906 16dop H71 2189 3.410 2.295 4.199 -0.0470 0.6027 0.8433 16dop C39 2190 3.403 2.513 4.211 -0.1701 -1.0116 -0.4735 16dop H72 2191 3.353 2.523 4.307 0.1274 2.3630 -0.5639 16dop H73 2192 3.368 2.600 4.155 1.5494 0.0868 0.0947 16dop C40 2193 3.552 2.533 4.245 0.3896 0.0576 -0.0763 16dop H74 2194 3.618 2.499 4.165 0.2463 1.6992 -0.9427 16dop H75 2195 3.566 2.474 4.336 0.7552 0.1056 -0.0997 16dop C41 2196 3.589 2.676 4.281 0.2742 0.7998 -0.1545 16dop H76 2197 3.547 2.700 4.379 -0.5399 -0.0050 -0.2911 16dop H77 2198 3.545 2.745 4.208 -0.5672 0.6723 0.2148 16dop C42 2199 3.745 2.703 4.277 0.7013 0.4357 0.6959 16dop H78 2200 3.790 2.681 4.180 -2.3742 -0.3564 -0.6814 16dop H79 2201 3.801 2.652 4.355 3.6515 -0.1601 -1.6398 16dop C43 2202 3.763 2.850 4.298 0.3514 -0.4282 -0.3786 16dop H80 2203 3.717 2.889 4.389 -0.7507 0.1844 -1.1723 16dop H81 2204 3.713 2.896 4.213 0.9967 -1.5178 -1.3704 16dop C44 2205 3.913 2.902 4.295 0.7813 0.0790 0.0722 16dop H82 2206 3.963 2.840 4.220 1.9132 3.1698 -1.9319 16dop H83 2207 3.967 2.891 4.389 -0.3380 0.2385 0.7529 16dop H84 2208 3.928 3.003 4.257 0.5149 0.7720 1.7242 17dop C18 2209 1.599 3.067 3.512 -0.7799 -0.5553 0.3746 17dop H31 2210 1.567 3.171 3.517 0.4064 -0.1787 0.4171 17dop H32 2211 1.543 2.997 3.575 -1.2149 -0.2992 0.2723 17dop H33 2212 1.592 3.038 3.407 0.7178 1.3622 -0.3040 17dop C17 2213 1.745 3.058 3.542 -0.0127 0.2193 0.2937 17dop H29 2214 1.783 2.964 3.501 0.1784 0.4991 -0.1850 17dop H30 2215 1.809 3.141 3.510 -1.4457 1.5939 0.9027 17dop C16 2216 1.766 3.054 3.695 0.8894 0.2239 0.6393 17dop H27 2217 1.723 3.140 3.746 -1.7347 -0.5987 -0.0569 17dop H28 2218 1.700 2.974 3.730 -1.5376 1.4310 -0.9381 17dop C15 2219 1.914 3.049 3.739 -0.1311 0.2189 0.0321 17dop H25 2220 1.914 3.053 3.848 -0.6275 -1.1684 0.0997 17dop H26 2221 1.960 2.955 3.706 0.6327 0.8172 -0.6526 17dop C14 2222 2.014 3.160 3.691 -0.4089 0.3370 -0.2283 17dop H23 2223 2.022 3.162 3.583 2.5353 -0.4451 -0.1193 17dop H24 2224 1.964 3.246 3.737 1.8023 0.6832 1.7769 17dop C13 2225 2.161 3.155 3.748 -0.2433 0.5821 0.5660 17dop H21 2226 2.225 3.240 3.724 0.8402 -0.4070 -0.1388 17dop H22 2227 2.164 3.148 3.857 2.2906 0.2084 0.5382 17dop C12 2228 2.235 3.028 3.696 0.6260 0.2900 -0.0228 17dop H19 2229 2.187 2.939 3.736 2.1075 0.4635 2.2897 17dop H20 2230 2.235 3.020 3.587 1.9755 -1.8002 0.0811 17dop C11 2231 2.383 3.034 3.729 -0.5897 -0.1662 -0.8334 17dop H17 2232 2.425 3.128 3.693 1.1809 0.0966 1.6661 17dop H18 2233 2.385 3.023 3.838 -0.0160 0.4784 -0.7712 17dop C10 2234 2.455 2.921 3.657 0.7571 0.1634 -0.4501 17dop H16 2235 2.501 2.968 3.571 0.9674 -0.7986 -0.8770 17dop C9 2236 2.450 2.791 3.680 0.3134 0.3401 -0.5993 17dop H15 2237 2.506 2.725 3.614 -0.1411 -0.4754 -0.1900 17dop C8 2238 2.359 2.713 3.782 -0.2928 -0.8773 0.4218 17dop H13 2239 2.260 2.754 3.760 -0.4706 -0.9406 1.0945 17dop H14 2240 2.356 2.611 3.742 2.2600 -1.0246 0.4014 17dop C7 2241 2.393 2.716 3.933 -0.5556 -0.2996 -0.1144 17dop H11 2242 2.500 2.718 3.953 -0.5869 -0.8116 0.1055 17dop H12 2243 2.341 2.809 3.959 1.6235 1.5074 -1.8389 17dop C6 2244 2.327 2.596 4.011 0.1447 -0.0093 -0.7162 17dop H9 2245 2.233 2.557 3.970 -0.4103 -0.5131 0.9512 17dop H10 2246 2.394 2.510 4.013 0.8656 0.5652 1.2181 17dop C5 2247 2.290 2.632 4.162 0.0973 -0.0809 0.4997 17dop H7 2248 2.213 2.709 4.151 -0.0398 -0.3977 -0.9708 17dop H8 2249 2.247 2.545 4.212 0.6578 -1.4075 -1.2448 17dop C4 2250 2.412 2.682 4.243 -0.6144 -0.0330 -0.3045 17dop H5 2251 2.496 2.613 4.256 -0.1963 0.8056 1.9979 17dop H6 2252 2.443 2.780 4.206 -1.8593 0.7927 0.7465 17dop C3 2253 2.362 2.726 4.384 0.2974 -0.0026 -0.0918 17dop H3 2254 2.274 2.789 4.375 0.5449 0.1606 -1.5383 17dop H4 2255 2.325 2.637 4.437 0.4091 0.7548 1.2975 17dop C2 2256 2.476 2.804 4.466 0.1959 -0.1609 -0.0279 17dop H1 2257 2.573 2.756 4.450 -0.4419 -0.7316 -2.6584 17dop H2 2258 2.502 2.904 4.431 1.2698 -0.1398 0.7775 17dop C1 2259 2.447 2.801 4.615 -0.2940 0.5116 0.0567 17dop O1 2260 2.352 2.736 4.661 -0.2651 -0.2993 -0.6235 17dop O7 2261 2.533 2.870 4.685 0.8339 0.3856 0.2139 17dop C26 2262 2.507 2.905 4.823 0.3290 0.2018 -0.2751 17dop H50 2263 2.446 2.831 4.873 0.1799 -0.7151 -1.7450 17dop H51 2264 2.602 2.908 4.877 0.4307 0.2937 -0.4556 17dop C25 2265 2.441 3.042 4.835 0.0484 0.1161 -0.1037 17dop C24 2266 2.416 3.077 4.981 -0.2147 -0.6526 -0.1819 17dop O4 2267 2.339 2.977 5.047 0.0697 0.0678 -0.5386 17dop P1 2268 2.306 2.990 5.205 0.3133 0.3968 0.3281 17dop O2 2269 2.346 3.120 5.265 -0.7620 0.3179 -0.4029 17dop O3 2270 2.161 2.982 5.213 -0.0422 0.7603 0.3576 17dop O5 2271 2.391 2.876 5.272 0.1837 0.3860 -0.0815 17dop C23 2272 2.535 2.868 5.273 -0.2742 -1.4220 -0.4799 17dop C19 2273 2.563 2.943 5.405 -0.1283 0.7077 0.0527 17dop N1 2274 2.707 2.936 5.451 -0.2966 0.0453 0.0918 17dop C20 2275 2.792 3.010 5.347 -0.0945 0.0458 -0.0167 17dop H36 2276 2.768 3.116 5.335 -1.1375 -0.1829 -0.1011 17dop H37 2277 2.779 2.955 5.253 1.2909 -0.3914 0.0226 17dop H38 2278 2.898 2.999 5.368 -0.1618 -0.1255 0.2429 17dop C21 2279 2.753 2.788 5.456 -0.6824 -1.0420 -0.0196 17dop H39 2280 2.839 2.776 5.522 0.0024 -0.9503 -0.8726 17dop H40 2281 2.777 2.759 5.354 1.3686 3.8264 -1.2226 17dop H41 2282 2.668 2.735 5.498 -0.1187 -1.2155 0.9212 17dop C22 2283 2.722 2.998 5.590 -0.0061 0.0801 0.1681 17dop H42 2284 2.684 2.927 5.664 1.4487 -0.3655 0.5069 17dop H43 2285 2.669 3.094 5.584 -0.0545 0.0697 0.4230 17dop H44 2286 2.829 2.996 5.609 0.1503 -1.7166 -0.7250 17dop H34 2287 2.539 3.049 5.397 -0.5598 0.5815 -0.3526 17dop H35 2288 2.508 2.891 5.483 -2.3947 -0.0585 -1.9457 17dop H45 2289 2.583 2.770 5.277 0.6399 -0.9642 0.3343 17dop H46 2290 2.562 2.929 5.186 -2.1524 1.1643 0.5887 17dop H47 2291 2.514 3.095 5.024 -0.3459 -0.4728 0.0439 17dop H48 2292 2.366 3.174 4.984 1.1110 0.0097 1.3378 17dop H49 2293 2.502 3.115 4.782 0.2028 0.3935 0.4578 17dop O6 2294 2.319 3.039 4.759 -0.4504 0.1266 -0.0067 17dop C27 2295 2.245 3.151 4.729 -0.8075 -0.8163 -0.7763 17dop O8 2296 2.272 3.259 4.783 -0.6400 -0.1326 -0.1020 17dop C28 2297 2.123 3.130 4.642 0.3217 -0.1017 0.5670 17dop H52 2298 2.031 3.172 4.683 0.6125 -0.8501 2.0497 17dop H53 2299 2.115 3.021 4.636 -1.0221 0.0567 -2.0344 17dop C29 2300 2.141 3.174 4.492 0.1100 0.1251 0.0379 17dop H54 2301 2.224 3.114 4.455 2.3692 1.3512 2.6824 17dop H55 2302 2.166 3.280 4.494 -0.6738 0.3865 -2.0137 17dop C30 2303 2.015 3.156 4.403 0.6080 -0.0875 -0.4931 17dop H56 2304 1.943 3.222 4.452 1.0023 -0.1154 0.1392 17dop H57 2305 1.984 3.053 4.417 1.8580 -0.3499 0.5772 17dop C31 2306 2.054 3.190 4.260 0.2823 -0.0173 0.8905 17dop H58 2307 1.974 3.166 4.189 -0.4398 0.3308 1.5676 17dop H59 2308 2.140 3.127 4.239 1.8189 1.9109 1.0767 17dop C32 2309 2.087 3.342 4.229 0.5780 -0.3618 0.3562 17dop H60 2310 2.177 3.367 4.284 0.1030 -2.3028 2.1589 17dop H61 2311 2.006 3.404 4.267 -1.0566 -2.0354 -0.1905 17dop C33 2312 2.108 3.371 4.086 -0.0153 0.0355 0.9437 17dop H62 2313 2.039 3.307 4.030 -2.0672 2.0489 1.0097 17dop H63 2314 2.211 3.351 4.057 -0.5254 -3.0720 0.9463 17dop C34 2315 2.057 3.504 4.033 0.1607 -0.3037 -0.5445 17dop H64 2316 2.120 3.575 4.088 -1.9370 -0.3221 2.0618 17dop H65 2317 1.953 3.521 4.060 0.8694 0.3697 2.0812 17dop C35 2318 2.077 3.525 3.882 0.7606 0.7124 0.0361 17dop H66 2319 2.183 3.526 3.861 1.4139 -1.7226 2.6021 17dop C36 2320 1.984 3.530 3.786 0.3009 0.4606 -0.1533 17dop H67 2321 2.012 3.538 3.681 0.5547 -1.8359 -0.3296 17dop C37 2322 1.825 3.537 3.804 -0.0857 -0.2056 -0.0184 17dop H68 2323 1.807 3.590 3.898 -1.1411 -0.9814 0.2224 17dop H69 2324 1.791 3.435 3.822 1.3367 -0.4377 1.7060 17dop C38 2325 1.739 3.596 3.687 -1.0945 -0.0285 0.1301 17dop H70 2326 1.657 3.525 3.678 0.2675 -1.7114 0.3705 17dop H71 2327 1.781 3.582 3.587 1.1415 0.6675 0.9058 17dop C39 2328 1.696 3.742 3.694 -0.7239 0.3519 0.4230 17dop H72 2329 1.647 3.773 3.601 0.2038 1.2405 0.2063 17dop H73 2330 1.791 3.795 3.703 -0.8727 0.4699 1.3829 17dop C40 2331 1.604 3.793 3.810 -0.2628 0.1757 0.0056 17dop H74 2332 1.666 3.803 3.900 1.3345 1.9684 -1.1954 17dop H75 2333 1.521 3.722 3.815 -0.0761 -0.2985 -2.4441 17dop C41 2334 1.560 3.939 3.799 0.2713 0.0834 0.5987 17dop H76 2335 1.534 3.960 3.695 -1.6984 -0.5832 0.9083 17dop H77 2336 1.642 4.006 3.825 0.4666 0.0615 0.0489 17dop C42 2337 1.433 3.966 3.878 -0.7304 -0.2522 0.4084 17dop H78 2338 1.462 3.953 3.982 0.2339 -0.5244 0.1215 17dop H79 2339 1.351 3.897 3.855 -1.6563 1.2379 -0.9187 17dop C43 2340 1.381 4.107 3.857 -0.0193 0.0806 -0.0430 17dop H80 2341 1.408 4.134 3.755 3.9738 0.6096 0.9871 17dop H81 2342 1.436 4.177 3.921 2.4141 -0.6633 -1.2356 17dop C44 2343 1.231 4.119 3.895 -0.0675 0.0939 0.3723 17dop H82 2344 1.170 4.074 3.815 0.6886 1.7312 -1.1994 17dop H83 2345 1.210 4.225 3.907 -2.7028 -0.0122 -1.9848 17dop H84 2346 1.205 4.076 3.992 -0.3411 1.2641 0.8332 18dop C18 2347 4.857 1.840 3.361 0.0880 -0.0987 -0.4298 18dop H31 2348 4.872 1.885 3.263 -0.8240 -0.6265 -0.8127 18dop H32 2349 4.818 1.743 3.333 -0.2129 0.2567 -1.2501 18dop H33 2350 4.959 1.832 3.402 0.6275 0.3586 -1.6452 18dop C17 2351 4.771 1.922 3.463 -0.1369 -0.2024 0.3755 18dop H29 2352 4.839 2.006 3.483 -0.0136 0.9128 -3.6846 18dop H30 2353 4.690 1.968 3.406 -0.7555 0.6173 1.8607 18dop C16 2354 4.714 1.850 3.588 0.2344 0.0523 -0.9419 18dop H27 2355 4.677 1.926 3.657 -0.7787 -0.2204 -1.1698 18dop H28 2356 4.642 1.776 3.553 -0.1106 -0.3731 0.6295 18dop C15 2357 4.820 1.766 3.679 0.6216 -0.7105 0.7038 18dop H25 2358 4.851 1.678 3.623 -0.8781 -1.2700 0.7302 18dop H26 2359 4.903 1.837 3.690 0.0463 -0.0468 0.8924 18dop C14 2360 4.758 1.730 3.810 -0.2534 -0.0791 -0.0572 18dop H23 2361 4.702 1.813 3.853 0.1519 -0.1786 0.6763 18dop H24 2362 4.704 1.635 3.802 0.6051 -0.5409 -0.5403 18dop C13 2363 4.873 1.707 3.902 -0.5021 0.4395 -0.1102 18dop H21 2364 4.934 1.628 3.859 0.4106 -1.0352 3.4567 18dop H22 2365 4.945 1.790 3.901 1.3084 -1.0717 -1.7753 18dop C12 2366 4.839 1.672 4.050 0.4163 -0.1120 0.8688 18dop H19 2367 4.760 1.740 4.082 1.4877 1.0240 1.1864 18dop H20 2368 4.797 1.572 4.049 1.3008 -0.4870 -0.2670 18dop C11 2369 4.959 1.685 4.147 -0.8318 -0.1597 0.2475 18dop H17 2370 5.047 1.649 4.094 -0.4644 1.0346 0.0255 18dop H18 2371 4.976 1.791 4.167 0.9260 -0.6016 1.2450 18dop C10 2372 4.938 1.601 4.274 0.2115 0.2322 -0.8044 18dop H16 2373 4.889 1.505 4.265 2.0659 -1.3782 3.5942 18dop C9 2374 4.944 1.638 4.400 0.0880 -0.7330 -0.6425 18dop H15 2375 4.907 1.574 4.480 1.7352 -1.1608 -0.1960 18dop C8 2376 4.996 1.781 4.436 -0.5410 0.4650 0.1857 18dop H13 2377 5.045 1.767 4.533 -0.0763 -1.8286 -0.3181 18dop H14 2378 5.077 1.815 4.372 -2.2860 0.6787 -2.0421 18dop C7 2379 4.883 1.884 4.448 0.0162 0.7320 -0.3529 18dop H11 2380 4.821 1.887 4.358 1.6265 2.0080 -1.4827 18dop H12 2381 4.814 1.848 4.524 -0.6342 3.7844 0.6626 18dop C6 2382 4.928 2.033 4.466 -0.1495 0.0741 0.0072 18dop H9 2383 5.002 2.067 4.393 0.3812 -0.5691 0.2420 18dop H10 2384 4.843 2.098 4.444 -1.7965 -0.8397 3.1757 18dop C5 2385 4.989 2.069 4.603 -0.3686 0.0228 -0.0093 18dop H7 2386 5.087 2.023 4.619 0.2089 1.7149 1.7459 18dop H8 2387 5.008 2.176 4.602 0.4704 -0.0998 1.2090 18dop C4 2388 4.904 2.045 4.724 0.5841 -0.1281 -0.3386 18dop H5 2389 4.898 1.937 4.740 -0.2415 0.0522 0.7293 18dop H6 2390 4.957 2.099 4.803 -1.2033 0.4232 0.5431 18dop C3 2391 4.758 2.085 4.711 -0.2003 -0.7298 -1.1451 18dop H3 2392 4.752 2.190 4.681 -2.1248 -0.4457 0.0682 18dop H4 2393 4.709 2.023 4.636 -1.9047 -1.4523 0.4697 18dop C2 2394 4.681 2.059 4.848 -0.1085 0.2280 -0.2544 18dop H1 2395 4.573 2.050 4.834 0.2208 -0.9742 -2.4977 18dop H2 2396 4.712 1.961 4.884 0.5796 0.3532 -0.5000 18dop C1 2397 4.724 2.167 4.944 0.0088 0.1026 -0.0408 18dop O1 2398 4.695 2.281 4.915 0.3276 -0.4598 0.4241 18dop O7 2399 4.785 2.117 5.053 -0.2825 -0.6434 0.4733 18dop C26 2400 4.834 2.198 5.167 0.3405 0.4276 0.2484 18dop H50 2401 4.751 2.255 5.211 0.0424 0.5885 -0.5004 18dop H51 2402 4.876 2.129 5.240 -0.9766 -0.0299 0.6101 18dop C25 2403 4.951 2.291 5.126 0.3338 -0.2086 -0.1743 18dop C24 2404 5.032 2.339 5.249 -0.2067 -0.4250 -0.5076 18dop O4 2405 4.960 2.430 5.328 0.3304 -0.5716 -0.1423 18dop P1 2406 5.003 2.452 5.484 -0.0584 0.1382 -0.0825 18dop O2 2407 4.899 2.404 5.578 -0.6077 -0.7856 1.3220 18dop O3 2408 5.118 2.368 5.510 -0.3047 0.2356 0.2704 18dop O5 2409 5.048 2.603 5.508 -0.8881 -0.2545 -0.4301 18dop C23 2410 5.073 2.647 5.636 0.1590 -0.2331 0.1638 18dop C19 2411 5.153 2.780 5.630 0.0579 0.5429 -0.1550 18dop N1 2412 5.306 2.754 5.624 0.4885 0.6566 -0.8268 18dop C20 2413 5.366 2.889 5.635 -0.6125 -0.5348 -0.6390 18dop H36 2414 5.471 2.883 5.661 -0.5639 -1.4769 -0.9968 18dop H37 2415 5.315 2.942 5.716 -1.6370 0.5198 -1.9310 18dop H38 2416 5.354 2.932 5.535 1.1187 1.8078 0.0947 18dop C21 2417 5.347 2.683 5.502 -0.5703 0.0485 0.3521 18dop H39 2418 5.303 2.583 5.506 0.8039 -0.6213 -0.5128 18dop H40 2419 5.455 2.668 5.502 -0.4914 0.5844 -0.2403 18dop H41 2420 5.303 2.735 5.417 -1.1261 -2.2987 -0.8812 18dop C22 2421 5.362 2.690 5.746 -0.4301 -0.5574 -0.6926 18dop H42 2422 5.330 2.586 5.739 0.9222 -1.0000 -0.6876 18dop H43 2423 5.321 2.746 5.830 -1.1959 2.2749 -2.8079 18dop H44 2424 5.471 2.701 5.750 -0.3953 -1.1970 1.2689 18dop H34 2425 5.126 2.833 5.539 -3.1400 -1.0896 -0.3083 18dop H35 2426 5.137 2.839 5.721 1.4944 1.5447 -0.5128 18dop H45 2427 4.980 2.658 5.692 -1.4877 -2.7845 -1.8346 18dop H46 2428 5.126 2.565 5.685 2.8102 -0.4314 -2.6977 18dop H47 2429 5.043 2.250 5.310 -0.4685 -0.4690 -0.5198 18dop H48 2430 5.128 2.378 5.215 -0.5357 -0.9190 -2.1086 18dop H49 2431 5.015 2.219 5.074 -0.8073 -0.1242 -1.7471 18dop O6 2432 4.901 2.396 5.040 0.1631 -0.0578 -0.2062 18dop C27 2433 4.964 2.419 4.925 -0.3502 0.6175 0.6237 18dop O8 2434 5.046 2.341 4.882 0.6201 -0.3040 0.2122 18dop C28 2435 4.917 2.547 4.862 0.1822 0.0994 0.4070 18dop H52 2436 4.945 2.625 4.932 -0.0253 0.9258 -0.4060 18dop H53 2437 4.808 2.540 4.855 0.1881 1.0151 -1.1208 18dop C29 2438 4.966 2.587 4.716 -0.1035 0.2531 -0.0193 18dop H54 2439 5.072 2.561 4.720 -0.3304 -1.1227 -1.7602 18dop H55 2440 4.964 2.695 4.701 -2.7511 0.2548 -0.0753 18dop C30 2441 4.892 2.521 4.601 0.8118 0.2607 -0.2248 18dop H56 2442 4.875 2.414 4.617 -1.0850 0.6422 0.5226 18dop H57 2443 4.954 2.525 4.511 0.6008 3.0072 -0.3374 18dop C31 2444 4.757 2.590 4.562 0.0505 -0.0075 0.4075 18dop H58 2445 4.782 2.696 4.553 0.6480 -0.0166 1.7045 18dop H59 2446 4.673 2.577 4.630 -1.5402 -0.4530 -1.5817 18dop C32 2447 4.710 2.544 4.424 -0.6013 0.6351 -0.2391 18dop H60 2448 4.717 2.435 4.434 -0.1919 0.7445 0.7389 18dop H61 2449 4.787 2.570 4.350 0.2062 -3.6315 -1.1842 18dop C33 2450 4.575 2.595 4.373 0.6702 0.4783 0.4926 18dop H62 2451 4.569 2.704 4.363 1.1997 0.4381 -0.3185 18dop H63 2452 4.502 2.562 4.447 1.9646 -1.6459 0.9034 18dop C34 2453 4.548 2.530 4.234 -0.4399 0.0529 0.6111 18dop H64 2454 4.527 2.423 4.244 0.7706 -0.0757 2.2140 18dop H65 2455 4.644 2.530 4.181 0.2394 1.8494 1.7519 18dop C35 2456 4.435 2.586 4.145 0.1669 -0.1670 -0.2191 18dop H66 2457 4.341 2.563 4.194 0.3581 -2.2303 -0.7389 18dop C36 2458 4.447 2.653 4.030 0.3681 0.2478 -0.2587 18dop H67 2459 4.352 2.678 3.985 -1.6811 -1.7339 2.5779 18dop C37 2460 4.576 2.681 3.956 0.2174 -0.7007 -0.2079 18dop H68 2461 4.654 2.701 4.029 2.5339 -3.2649 -1.8129 18dop H69 2462 4.554 2.770 3.895 -0.6371 -1.7064 -1.4206 18dop C38 2463 4.607 2.561 3.868 0.0334 0.6233 -0.6162 18dop H70 2464 4.523 2.552 3.799 -0.2608 -3.1478 0.0302 18dop H71 2465 4.613 2.467 3.923 0.5131 -0.6927 -2.8073 18dop C39 2466 4.740 2.600 3.800 0.3986 0.6440 -0.7154 18dop H72 2467 4.820 2.626 3.868 0.4232 -0.1712 -0.4245 18dop H73 2468 4.716 2.684 3.735 0.1378 0.3569 -0.9977 18dop C40 2469 4.789 2.485 3.706 0.0086 0.4791 -0.6566 18dop H74 2470 4.699 2.458 3.650 -0.6566 1.6968 -0.2029 18dop H75 2471 4.811 2.408 3.781 -1.9898 1.6192 1.1836 18dop C41 2472 4.894 2.523 3.599 -0.0472 -0.1258 -0.4083 18dop H76 2473 4.958 2.596 3.650 -0.0463 -0.1576 -0.3632 18dop H77 2474 4.850 2.568 3.510 2.1942 0.5034 -1.2435 18dop C42 2475 4.971 2.402 3.549 -0.1814 0.1073 0.0468 18dop H78 2476 5.062 2.420 3.491 0.0613 -1.1516 0.0042 18dop H79 2477 4.912 2.338 3.483 -0.5009 0.7910 -0.3454 18dop C43 2478 5.017 2.312 3.662 -0.5889 -0.3053 0.0181 18dop H80 2479 4.938 2.253 3.709 -0.8717 -0.0197 -0.0976 18dop H81 2480 5.062 2.384 3.731 1.6017 0.9398 -2.5412 18dop C44 2481 5.127 2.211 3.623 0.4799 -0.2651 1.0710 18dop H82 2482 5.099 2.149 3.537 2.1331 -0.2122 0.4604 18dop H83 2483 5.141 2.134 3.700 0.9873 -2.0727 -0.7396 18dop H84 2484 5.224 2.258 3.604 1.1907 -1.5798 1.3254 19dop C18 2485 0.060 4.727 3.418 0.9924 0.1092 -0.0473 19dop H31 2486 -0.004 4.812 3.392 -0.2922 -1.5006 -2.5450 19dop H32 2487 -0.010 4.645 3.430 0.7127 0.4570 0.7277 19dop H33 2488 0.118 4.696 3.331 -0.2485 0.9739 -1.2295 19dop C17 2489 0.145 4.738 3.545 0.3061 -0.1242 -0.1580 19dop H29 2490 0.200 4.831 3.537 -2.5130 1.5273 -1.9133 19dop H30 2491 0.079 4.759 3.630 -1.1335 -0.2756 -1.1879 19dop C16 2492 0.230 4.611 3.574 -0.4713 0.0880 0.3667 19dop H27 2493 0.168 4.524 3.597 3.4491 -2.6119 1.8389 19dop H28 2494 0.289 4.581 3.487 -1.6003 -2.3496 0.3425 19dop C15 2495 0.320 4.641 3.691 0.3742 -0.2930 0.5751 19dop H25 2496 0.393 4.720 3.674 -0.2782 -0.0904 -1.6756 19dop H26 2497 0.254 4.675 3.771 -0.6350 0.6342 -0.5984 19dop C14 2498 0.387 4.515 3.727 -0.6684 -0.4909 -0.7988 19dop H23 2499 0.317 4.444 3.772 -0.8356 -0.4475 -0.9886 19dop H24 2500 0.424 4.462 3.638 3.5721 -0.6406 0.8277 19dop C13 2501 0.516 4.524 3.813 -0.3021 -0.5546 -0.0663 19dop H21 2502 0.546 4.427 3.852 2.0822 -0.2277 -0.9577 19dop H22 2503 0.598 4.567 3.755 -0.0372 -1.6074 -0.4971 19dop C12 2504 0.495 4.617 3.932 0.0986 -0.2160 -0.3750 19dop H19 2505 0.592 4.637 3.979 -1.1771 1.6549 1.6308 19dop H20 2506 0.464 4.714 3.893 -1.1029 -0.4454 -0.0155 19dop C11 2507 0.391 4.562 4.037 0.6629 0.3126 0.3819 19dop H17 2508 0.299 4.534 3.986 1.0978 -2.2004 0.8265 19dop H18 2509 0.425 4.466 4.077 -0.7904 0.0255 0.9937 19dop C10 2510 0.381 4.663 4.153 -0.0989 0.0191 0.0987 19dop H16 2511 0.323 4.751 4.127 -0.3278 0.1986 1.1570 19dop C9 2512 0.431 4.645 4.276 0.0234 0.6931 -0.6251 19dop H15 2513 0.427 4.727 4.347 0.2665 1.3924 -1.3969 19dop C8 2514 0.521 4.527 4.329 -0.3279 -0.1287 0.1791 19dop H13 2515 0.590 4.504 4.248 0.0809 1.7886 -0.0575 19dop H14 2516 0.585 4.558 4.412 -0.0692 0.1636 -0.1233 19dop C7 2517 0.429 4.414 4.372 0.0930 -0.3026 0.5145 19dop H11 2518 0.338 4.427 4.313 0.1322 -0.2544 0.4649 19dop H12 2519 0.485 4.325 4.342 2.1039 0.8121 0.8340 19dop C6 2520 0.394 4.408 4.525 -0.6556 -1.2031 0.2441 19dop H9 2521 0.472 4.439 4.594 -1.2719 -0.6955 0.7212 19dop H10 2522 0.314 4.481 4.535 -0.3086 -0.8152 0.1993 19dop C5 2523 0.339 4.269 4.562 -0.4224 -0.0386 -0.8190 19dop H7 2524 0.232 4.277 4.578 -0.2455 0.4022 0.2134 19dop H8 2525 0.362 4.185 4.495 -0.9142 -1.6572 0.9503 19dop C4 2526 0.393 4.235 4.702 0.3325 0.2396 -0.1478 19dop H5 2527 0.498 4.212 4.680 0.4432 1.7231 -1.3716 19dop H6 2528 0.380 4.308 4.782 -0.3857 -1.5590 1.4229 19dop C3 2529 0.322 4.107 4.750 -0.6002 0.0424 -0.3221 19dop H3 2530 0.215 4.125 4.753 -0.6227 -0.0792 -0.4048 19dop H4 2531 0.314 4.028 4.675 -3.2633 -1.1251 1.0760 19dop C2 2532 0.390 4.046 4.873 0.3072 0.5713 -0.3829 19dop H1 2533 0.484 3.997 4.850 -0.2307 -1.1102 0.8488 19dop H2 2534 0.405 4.120 4.952 0.3975 1.4482 -1.1985 19dop C1 2535 0.303 3.941 4.939 0.5988 -0.5606 0.3390 19dop O1 2536 0.327 3.824 4.924 0.5659 -0.7709 0.4182 19dop O7 2537 0.183 3.987 4.989 -0.0878 0.3557 -0.1640 19dop C26 2538 0.088 3.887 5.032 -0.0898 -0.5535 0.0436 19dop H50 2539 0.084 3.812 4.952 -1.2896 0.2313 -0.6745 19dop H51 2540 0.125 3.831 5.118 0.2949 -1.8364 -0.9193 19dop C25 2541 -0.053 3.949 5.046 -0.4907 0.0794 0.1917 19dop C24 2542 -0.123 3.886 5.166 -0.1838 0.0607 -0.4363 19dop O4 2543 -0.125 3.743 5.146 -0.3668 -0.4060 -0.4048 19dop P1 2544 -0.212 3.663 5.254 0.1804 -0.2116 -0.2913 19dop O2 2545 -0.137 3.570 5.338 1.0525 0.0576 -0.1066 19dop O3 2546 -0.283 3.746 5.348 0.5852 0.0941 -0.3736 19dop O5 2547 -0.319 3.594 5.160 -0.3576 0.0938 -0.2716 19dop C23 2548 -0.336 3.451 5.182 0.0508 -0.0998 -0.4072 19dop C19 2549 -0.463 3.397 5.130 0.4068 -0.1884 -0.7281 19dop N1 2550 -0.589 3.454 5.199 0.4317 0.5993 0.1056 19dop C20 2551 -0.570 3.459 5.352 -0.4315 -0.2629 -0.2456 19dop H36 2552 -0.654 3.517 5.392 -2.4219 -1.3528 -2.5599 19dop H37 2553 -0.473 3.502 5.376 0.1224 -1.1753 -0.8109 19dop H38 2554 -0.566 3.355 5.384 4.8467 -0.1967 0.1607 19dop C21 2555 -0.709 3.368 5.163 0.3480 -1.1678 0.8764 19dop H39 2556 -0.680 3.316 5.072 1.1694 2.4480 -1.1013 19dop H40 2557 -0.798 3.429 5.148 1.2656 0.1954 0.8125 19dop H41 2558 -0.741 3.296 5.239 -1.9219 1.3270 2.4881 19dop C22 2559 -0.615 3.599 5.147 -0.4505 0.7409 0.2124 19dop H42 2560 -0.537 3.660 5.194 -0.2560 -1.4533 3.0582 19dop H43 2561 -0.718 3.625 5.171 -1.3338 -1.8260 -0.4394 19dop H44 2562 -0.623 3.592 5.039 0.4491 0.2974 0.1581 19dop H34 2563 -0.468 3.430 5.026 -0.1973 3.3170 0.3054 19dop H35 2564 -0.460 3.289 5.148 -1.4216 -0.6815 -2.9321 19dop H45 2565 -0.243 3.407 5.144 0.0982 -0.8855 0.5922 19dop H46 2566 -0.322 3.434 5.289 2.5692 -0.2335 -0.6762 19dop H47 2567 -0.077 3.924 5.258 -2.5081 -1.6224 1.5721 19dop H48 2568 -0.227 3.921 5.171 0.6997 3.0102 -0.6807 19dop H49 2569 -0.031 4.055 5.060 1.0899 -0.1209 -0.5295 19dop O6 2570 -0.140 3.926 4.933 0.5640 0.2916 0.0565 19dop C27 2571 -0.141 4.012 4.823 -0.1913 0.1700 -0.1354 19dop O8 2572 -0.069 4.112 4.821 0.1164 -0.1209 0.6862 19dop C28 2573 -0.239 3.977 4.711 0.2270 0.1218 -0.0103 19dop H52 2574 -0.290 4.069 4.681 0.7081 0.6335 0.7167 19dop H53 2575 -0.314 3.907 4.748 2.0400 -1.8935 0.0417 19dop C29 2576 -0.155 3.912 4.598 -0.1704 0.1522 0.3912 19dop H54 2577 -0.110 3.817 4.628 -1.4027 -1.5674 -2.7428 19dop H55 2578 -0.065 3.970 4.578 1.4721 -1.8402 1.5638 19dop C30 2579 -0.237 3.865 4.473 -0.0048 -0.1546 -0.3917 19dop H56 2580 -0.288 3.956 4.441 1.5701 0.8075 -0.2823 19dop H57 2581 -0.317 3.796 4.502 -0.8149 1.8828 2.7654 19dop C31 2582 -0.146 3.822 4.365 -0.1495 -0.7694 -0.5612 19dop H58 2583 -0.079 3.741 4.393 -1.8533 -2.7312 -1.8222 19dop H59 2584 -0.088 3.911 4.342 -1.8364 -0.1576 -2.8718 19dop C32 2585 -0.224 3.785 4.233 0.5715 -0.6887 -0.3765 19dop H60 2586 -0.306 3.853 4.208 1.1600 -0.1866 -1.0023 19dop H61 2587 -0.280 3.692 4.247 1.2466 -0.9340 0.7992 19dop C33 2588 -0.125 3.769 4.115 0.1188 -0.2693 0.0706 19dop H62 2589 -0.053 3.688 4.131 2.0529 1.5390 0.9816 19dop H63 2590 -0.059 3.854 4.100 1.6403 -1.9410 -4.1001 19dop C34 2591 -0.193 3.744 3.978 -0.3002 -0.1820 0.0207 19dop H64 2592 -0.257 3.831 3.959 0.3203 0.4125 0.6400 19dop H65 2593 -0.254 3.653 3.984 1.4288 -1.3375 0.6269 19dop C35 2594 -0.090 3.716 3.871 0.0210 0.5646 -0.1535 19dop H66 2595 -0.023 3.634 3.896 -2.4681 -1.2311 1.1214 19dop C36 2596 -0.077 3.786 3.759 -1.1186 0.5635 0.1296 19dop H67 2597 0.003 3.768 3.687 -1.6648 -3.4095 0.2646 19dop C37 2598 -0.163 3.897 3.708 0.2220 -0.5609 -0.9345 19dop H68 2599 -0.130 3.950 3.618 0.6312 -1.0384 -1.0716 19dop H69 2600 -0.164 3.986 3.771 -0.2095 -1.1784 -0.0592 19dop C38 2601 -0.307 3.844 3.681 0.1704 -0.6679 0.2183 19dop H70 2602 -0.353 3.784 3.759 -2.1394 0.4555 -0.1917 19dop H71 2603 -0.297 3.797 3.583 2.0942 3.4771 -1.8526 19dop C39 2604 -0.400 3.972 3.648 0.3367 0.5094 0.3234 19dop H72 2605 -0.356 4.031 3.568 -0.9054 -0.5755 -1.2219 19dop H73 2606 -0.402 4.034 3.738 1.3659 0.8407 0.1346 19dop C40 2607 -0.545 3.934 3.593 -0.4395 0.4799 0.8824 19dop H74 2608 -0.527 3.877 3.501 0.3135 2.4414 -0.2456 19dop H75 2609 -0.592 4.025 3.556 -0.1778 -0.5217 -2.2233 19dop C41 2610 -0.622 3.866 3.701 -0.0553 0.3878 -0.4716 19dop H76 2611 -0.628 3.931 3.788 0.6580 0.1389 -0.2314 19dop H77 2612 -0.589 3.770 3.740 -2.9388 0.0536 1.4501 19dop C42 2613 -0.761 3.835 3.637 -0.3975 -0.5999 0.0552 19dop H78 2614 -0.743 3.764 3.556 -1.7427 -0.4168 -0.4207 19dop H79 2615 -0.802 3.928 3.598 1.1726 -0.6243 -1.8135 19dop C43 2616 -0.842 3.769 3.743 -0.4601 -0.6379 -0.2592 19dop H80 2617 -0.841 3.834 3.830 0.3138 -0.4497 -0.3955 19dop H81 2618 -0.789 3.676 3.768 -2.0759 -1.6273 -0.4122 19dop C44 2619 -0.981 3.719 3.690 0.0295 0.0434 -0.0972 19dop H82 2620 -1.036 3.808 3.658 0.7450 0.9702 1.1494 19dop H83 2621 -1.038 3.676 3.773 0.3893 -0.9252 -0.3394 19dop H84 2622 -0.974 3.648 3.608 1.5134 -0.8439 0.7414 20dop C18 2623 0.403 3.523 3.126 0.0412 -0.3412 0.0516 20dop H31 2624 0.330 3.462 3.071 1.0195 -0.9449 -0.6169 20dop H32 2625 0.476 3.448 3.158 -0.2410 -0.5301 0.2619 20dop H33 2626 0.453 3.594 3.061 -0.3749 0.1634 0.2748 20dop C17 2627 0.337 3.577 3.250 -0.6255 0.2420 -0.4495 20dop H29 2628 0.254 3.643 3.224 -0.4028 0.9688 0.6083 20dop H30 2629 0.288 3.504 3.316 -1.8017 1.2038 -0.2171 20dop C16 2630 0.445 3.654 3.331 -0.1520 0.1721 0.2171 20dop H27 2631 0.493 3.579 3.394 -1.3725 -1.9926 -1.2835 20dop H28 2632 0.524 3.693 3.266 -0.4675 -2.9871 -2.3296 20dop C15 2633 0.395 3.786 3.409 -0.1676 0.8100 0.2832 20dop H25 2634 0.482 3.846 3.436 0.3863 0.6855 -1.1275 20dop H26 2635 0.322 3.850 3.359 -2.1928 -1.3469 0.2795 20dop C14 2636 0.321 3.744 3.542 -0.6063 -1.0800 0.7274 20dop H23 2637 0.229 3.691 3.515 -0.0672 -1.1495 -1.1084 20dop H24 2638 0.393 3.678 3.589 0.6853 -1.6003 -1.7786 20dop C13 2639 0.301 3.860 3.636 0.5800 0.2514 0.3222 20dop H21 2640 0.388 3.925 3.642 0.3834 0.8414 -2.1393 20dop H22 2641 0.222 3.920 3.590 0.2543 -0.0640 0.4560 20dop C12 2642 0.276 3.813 3.787 -0.3207 -1.0617 -0.0105 20dop H19 2643 0.203 3.734 3.805 0.3934 -1.4710 1.2006 20dop H20 2644 0.368 3.774 3.829 -0.2788 -2.0036 -0.9190 20dop C11 2645 0.227 3.929 3.877 0.1525 -0.0693 0.8513 20dop H17 2646 0.145 3.980 3.826 0.1257 0.5502 1.5029 20dop H18 2647 0.192 3.898 3.975 -0.3356 -2.8243 -0.0937 20dop C10 2648 0.330 4.042 3.876 -0.4407 -0.4284 1.2392 20dop H16 2649 0.332 4.115 3.796 -0.9016 0.3808 1.9449 20dop C9 2650 0.429 4.057 3.965 -0.0590 -0.2267 -0.3639 20dop H15 2651 0.505 4.134 3.957 0.5440 -0.8013 -0.2364 20dop C8 2652 0.439 3.983 4.100 0.1133 1.2004 0.0613 20dop H13 2653 0.395 3.886 4.080 1.2769 0.5659 0.4740 20dop H14 2654 0.543 3.968 4.132 0.3015 0.5833 -0.8199 20dop C7 2655 0.361 4.051 4.212 0.3100 0.2446 -0.2811 20dop H11 2656 0.421 4.127 4.262 0.9148 1.3144 -2.5153 20dop H12 2657 0.280 4.107 4.165 0.3100 -0.1678 -0.7887 20dop C6 2658 0.304 3.942 4.307 0.2219 -0.7646 -1.1675 20dop H9 2659 0.227 4.000 4.359 0.8094 -0.5271 -0.5484 20dop H10 2660 0.256 3.855 4.262 1.2183 -2.8205 1.4994 20dop C5 2661 0.413 3.890 4.405 0.0481 0.5841 -0.0997 20dop H7 2662 0.498 3.858 4.345 0.7922 0.6226 0.9184 20dop H8 2663 0.440 3.967 4.478 -1.0754 -0.4597 1.4830 20dop C4 2664 0.361 3.773 4.495 0.2481 -0.0886 -0.2673 20dop H5 2665 0.279 3.821 4.549 1.8602 0.3777 1.9119 20dop H6 2666 0.327 3.686 4.440 0.8063 1.0504 -2.5516 20dop C3 2667 0.466 3.733 4.597 -0.3998 -0.4606 0.0017 20dop H3 2668 0.555 3.700 4.542 -0.0002 0.1040 0.2999 20dop H4 2669 0.493 3.817 4.661 -0.6418 -0.9823 0.8161 20dop C2 2670 0.408 3.619 4.686 0.3901 -0.1996 0.3130 20dop H1 2671 0.315 3.655 4.730 0.4912 -1.3170 1.5044 20dop H2 2672 0.388 3.524 4.635 0.9062 -1.1648 1.8387 20dop C1 2673 0.504 3.576 4.800 -0.6037 -0.5680 -0.2453 20dop O1 2674 0.607 3.627 4.841 -0.0649 0.3841 0.0591 20dop O7 2675 0.468 3.460 4.849 0.5029 0.9156 -0.0970 20dop C26 2676 0.536 3.398 4.955 0.0676 -0.3164 -0.0720 20dop H50 2677 0.634 3.372 4.913 -0.6985 -1.7848 -1.0221 20dop H51 2678 0.553 3.477 5.029 -0.3424 -0.0322 -0.2790 20dop C25 2679 0.445 3.287 5.015 -0.3457 0.1317 -0.0842 20dop C24 2680 0.503 3.223 5.144 -0.5843 0.0303 0.4311 20dop O4 2681 0.650 3.207 5.139 0.0080 0.3207 0.2272 20dop P1 2682 0.750 3.289 5.231 0.0776 -0.1436 -0.0958 20dop O2 2683 0.735 3.435 5.211 -0.1563 -0.5139 0.3252 20dop O3 2684 0.721 3.259 5.369 0.1089 0.2679 -0.2723 20dop O5 2685 0.900 3.251 5.186 0.5238 0.5900 -0.6855 20dop C23 2686 1.014 3.300 5.265 -0.2471 -0.0508 -0.4814 20dop C19 2687 1.060 3.436 5.200 -0.4404 -0.0017 0.1955 20dop N1 2688 1.161 3.420 5.083 -0.0334 -0.1804 0.5646 20dop C20 2689 1.205 3.553 5.042 -0.2983 -0.2062 -0.2856 20dop H36 2690 1.137 3.621 5.093 -0.4701 -1.7095 1.5900 20dop H37 2691 1.205 3.565 4.933 0.6590 -0.2289 -0.3028 20dop H38 2692 1.302 3.561 5.092 -0.6159 -2.2143 0.7555 20dop C21 2693 1.109 3.341 4.960 -0.6225 0.5293 -0.3951 20dop H39 2694 1.039 3.406 4.908 0.2297 0.0925 -2.1660 20dop H40 2695 1.073 3.245 4.998 0.8392 0.8603 2.0726 20dop H41 2696 1.186 3.323 4.884 -1.2426 0.9489 -1.1337 20dop C22 2697 1.289 3.356 5.134 0.4426 0.0693 0.8011 20dop H42 2698 1.363 3.377 5.056 0.2109 -1.9509 -0.0441 20dop H43 2699 1.269 3.250 5.150 -1.4871 0.0588 -1.2739 20dop H44 2700 1.321 3.402 5.227 2.9620 1.3967 -0.6015 20dop H34 2701 0.972 3.490 5.166 1.2541 2.0317 -1.1890 20dop H35 2702 1.126 3.491 5.268 -0.4429 2.3247 -1.5411 20dop H45 2703 0.985 3.318 5.369 1.1282 1.5150 -0.3309 20dop H46 2704 1.090 3.223 5.275 -0.8768 -0.4246 2.1560 20dop H47 2705 0.490 3.299 5.222 -1.0694 0.8898 -0.4656 20dop H48 2706 0.458 3.125 5.164 1.4877 -0.7312 1.6980 20dop H49 2707 0.346 3.326 5.037 -0.8857 -2.4415 2.6245 20dop O6 2708 0.425 3.189 4.913 -0.0772 -0.7011 0.5283 20dop C27 2709 0.338 3.092 4.919 -0.1436 0.2151 0.2694 20dop O8 2710 0.260 3.079 5.011 0.6997 -0.2545 0.2036 20dop C28 2711 0.359 2.991 4.810 0.4548 -0.1283 0.5171 20dop H52 2712 0.368 2.895 4.862 0.5351 0.0206 0.7787 20dop H53 2713 0.457 3.001 4.763 -0.0312 -0.7014 -0.6628 20dop C29 2714 0.241 2.988 4.713 0.4634 0.4151 0.1383 20dop H54 2715 0.242 3.083 4.660 0.2866 0.0230 -0.5810 20dop H55 2716 0.153 2.960 4.772 1.1526 -1.4054 0.3765 20dop C30 2717 0.268 2.877 4.610 0.6813 -0.4632 0.5255 20dop H56 2718 0.282 2.781 4.662 0.7165 -0.0619 1.2777 20dop H57 2719 0.360 2.896 4.554 -0.3609 0.9526 -0.7739 20dop C31 2720 0.153 2.851 4.510 0.1329 0.2266 -0.1884 20dop H58 2721 0.061 2.824 4.562 0.3274 0.2644 0.1798 20dop H59 2722 0.186 2.763 4.456 -0.1949 -0.8826 1.3516 20dop C32 2723 0.129 2.970 4.414 -0.2729 0.4215 -0.1960 20dop H60 2724 0.222 3.010 4.372 -1.7410 2.2411 -1.8930 20dop H61 2725 0.088 3.047 4.479 -2.6306 -0.9965 0.0999 20dop C33 2726 0.028 2.922 4.299 -0.6145 -1.0661 0.1247 20dop H62 2727 -0.071 2.939 4.342 -0.1359 2.4371 0.1149 20dop H63 2728 0.037 2.817 4.273 -2.5055 -1.1914 -0.1538 20dop C34 2729 0.044 3.003 4.171 -0.9344 -0.0310 0.0656 20dop H64 2730 0.142 2.976 4.131 -1.7340 -0.4295 -1.7047 20dop H65 2731 0.043 3.111 4.188 0.6543 0.3104 -1.7850 20dop C35 2732 -0.059 2.969 4.061 -0.4128 0.4127 0.2096 20dop H66 2733 -0.159 3.009 4.075 -0.2015 0.7944 0.6566 20dop C36 2734 -0.039 2.876 3.965 1.0852 0.2106 -0.5208 20dop H67 2735 -0.129 2.857 3.906 1.0390 -1.6568 0.0671 20dop C37 2736 0.081 2.791 3.936 0.0440 -0.4343 0.3222 20dop H68 2737 0.044 2.691 3.957 -4.2155 0.2085 -2.7409 20dop H69 2738 0.170 2.808 3.997 0.0916 -0.8378 0.3667 20dop C38 2739 0.123 2.794 3.788 -0.1642 0.3247 -0.0322 20dop H70 2740 0.147 2.897 3.759 -0.6285 0.5857 0.4829 20dop H71 2741 0.031 2.762 3.737 0.4364 -0.6640 -0.5109 20dop C39 2742 0.233 2.690 3.741 0.1209 0.2277 -0.5927 20dop H72 2743 0.254 2.701 3.635 0.4255 -0.1025 -0.5697 20dop H73 2744 0.195 2.588 3.753 2.5612 -0.7156 -0.4058 20dop C40 2745 0.365 2.697 3.817 -0.3724 -0.9847 1.1588 20dop H74 2746 0.430 2.625 3.767 -1.1114 0.3470 -1.9680 20dop H75 2747 0.352 2.665 3.920 0.9530 -0.3660 1.5273 20dop C41 2748 0.428 2.836 3.799 -0.1186 0.2460 0.2244 20dop H76 2749 0.370 2.909 3.856 -2.3083 -0.4303 -1.0375 20dop H77 2750 0.412 2.865 3.695 0.5625 1.0650 0.3362 20dop C42 2751 0.569 2.837 3.855 0.1550 -0.8947 0.5449 20dop H78 2752 0.636 2.773 3.797 0.2912 -0.9793 0.7936 20dop H79 2753 0.581 2.795 3.955 3.8399 -0.8321 0.2686 20dop C43 2754 0.624 2.977 3.848 -0.0114 0.1929 0.4134 20dop H80 2755 0.551 3.040 3.900 -3.1470 -1.8805 -1.1576 20dop H81 2756 0.626 3.022 3.749 1.0266 0.9350 0.7564 20dop C44 2757 0.767 2.983 3.900 -0.8861 1.1449 -0.5914 20dop H82 2758 0.795 2.931 3.991 -2.8989 1.3720 0.1955 20dop H83 2759 0.806 3.085 3.907 -0.8213 0.9829 2.1397 20dop H84 2760 0.829 2.936 3.823 0.3832 -1.5898 1.9510 21dop C18 2761 1.220 3.941 3.563 0.6534 0.5965 0.4776 21dop H31 2762 1.180 4.043 3.562 -1.3776 -0.1616 0.0522 21dop H32 2763 1.233 3.910 3.459 -2.1329 -1.4082 0.6199 21dop H33 2764 1.318 3.937 3.612 0.5622 0.8253 0.6828 21dop C17 2765 1.129 3.824 3.620 0.9892 -0.5915 -0.1295 21dop H29 2766 1.091 3.862 3.715 -0.7911 3.0668 -2.0504 21dop H30 2767 1.042 3.817 3.553 1.1018 2.7019 -0.8234 21dop C16 2768 1.219 3.699 3.628 0.6180 0.8265 -0.2803 21dop H27 2769 1.251 3.664 3.530 -0.6597 0.5095 -0.6005 21dop H28 2770 1.316 3.729 3.669 1.3034 -0.2103 -1.0914 21dop C15 2771 1.162 3.583 3.708 -0.1334 -0.3524 0.0571 21dop H25 2772 1.157 3.605 3.814 1.6585 0.9128 -0.0944 21dop H26 2773 1.068 3.540 3.671 0.3121 0.2435 -1.8693 21dop C14 2774 1.265 3.465 3.704 -0.1797 0.1130 -0.6731 21dop H23 2775 1.293 3.433 3.604 2.0276 -1.2494 0.2967 21dop H24 2776 1.359 3.506 3.744 -0.6577 -0.5770 1.2716 21dop C13 2777 1.234 3.335 3.781 0.3565 -0.1054 -0.4601 21dop H21 2778 1.217 3.358 3.886 -0.7514 1.4108 -0.9406 21dop H22 2779 1.149 3.285 3.734 -0.0018 0.1122 -0.0423 21dop C12 2780 1.347 3.237 3.780 0.2065 0.5344 0.3943 21dop H19 2781 1.352 3.195 3.680 -2.4771 -0.0677 0.4543 21dop H20 2782 1.443 3.287 3.795 0.0201 1.2555 -0.7458 21dop C11 2783 1.339 3.124 3.886 -0.1187 -0.2319 0.1063 21dop H17 2784 1.429 3.063 3.887 0.7462 1.0188 0.9323 21dop H18 2785 1.331 3.181 3.978 -0.3133 0.5549 -0.3868 21dop C10 2786 1.219 3.040 3.855 -0.0891 -0.0215 -0.2558 21dop H16 2787 1.140 3.090 3.800 -0.6579 -1.4791 -0.8190 21dop C9 2788 1.204 2.915 3.894 0.7269 0.3179 -0.3568 21dop H15 2789 1.111 2.871 3.859 0.5733 0.6580 -0.3766 21dop C8 2790 1.301 2.826 3.975 0.4469 -0.2536 0.1222 21dop H13 2791 1.299 2.728 3.929 -0.6740 -0.0604 -0.2891 21dop H14 2792 1.405 2.859 3.977 0.6720 -0.9731 0.8728 21dop C7 2793 1.261 2.813 4.125 0.1798 0.0360 0.3989 21dop H11 2794 1.278 2.912 4.167 -0.8323 0.8470 -1.0476 21dop H12 2795 1.156 2.785 4.139 0.2811 0.2640 1.7714 21dop C6 2796 1.350 2.705 4.197 -0.0011 -0.4361 0.1669 21dop H9 2797 1.308 2.611 4.160 -3.3422 1.2625 -0.8264 21dop H10 2798 1.452 2.729 4.166 0.5813 -0.2035 2.1529 21dop C5 2799 1.338 2.710 4.348 0.1158 0.8096 0.0422 21dop H7 2800 1.364 2.812 4.377 0.1602 -0.0588 3.6190 21dop H8 2801 1.235 2.682 4.372 -0.4929 2.3929 -0.5875 21dop C4 2802 1.435 2.616 4.405 0.6328 0.2702 0.6263 21dop H5 2803 1.410 2.512 4.381 1.8999 0.4398 -1.7514 21dop H6 2804 1.534 2.633 4.361 0.5424 0.9704 0.6824 21dop C3 2805 1.427 2.609 4.559 0.0978 0.0145 -0.0741 21dop H3 2806 1.521 2.560 4.586 -0.5544 -0.0099 2.3570 21dop H4 2807 1.440 2.711 4.597 -0.0069 0.2408 -0.6278 21dop C2 2808 1.304 2.549 4.627 -0.2973 -0.5021 -0.6304 21dop H1 2809 1.213 2.602 4.601 -0.8600 -0.3626 1.4002 21dop H2 2810 1.294 2.449 4.586 1.1945 -0.5776 -0.8912 21dop C1 2811 1.318 2.544 4.777 0.4347 0.5488 0.0126 21dop O1 2812 1.355 2.445 4.838 -0.4750 0.0693 0.1631 21dop O7 2813 1.281 2.657 4.833 0.4901 0.0257 -0.4711 21dop C26 2814 1.302 2.673 4.979 -0.5208 -0.4048 0.0379 21dop H50 2815 1.262 2.590 5.038 -0.7676 0.9199 1.7922 21dop H51 2816 1.411 2.679 4.979 -0.5443 1.1173 -1.6475 21dop C25 2817 1.252 2.808 5.038 -0.0560 0.1197 0.4084 21dop C24 2818 1.287 2.829 5.180 0.6498 0.1121 -0.2160 21dop O4 2819 1.297 2.973 5.202 0.2157 0.0501 0.2003 21dop P1 2820 1.304 3.030 5.346 0.8665 -0.4377 -0.4642 21dop O2 2821 1.376 2.943 5.441 -0.0976 -0.5950 -0.2577 21dop O3 2822 1.372 3.165 5.355 0.0157 0.1874 0.3860 21dop O5 2823 1.150 3.034 5.391 -0.1194 0.0745 0.1700 21dop C23 2824 1.090 2.919 5.446 0.2195 0.1992 -0.6373 21dop C19 2825 1.079 2.950 5.599 -0.4120 -0.3151 -0.4044 21dop N1 2826 0.973 2.877 5.670 0.3786 0.5584 -0.0074 21dop C20 2827 0.948 2.955 5.795 -0.1925 -0.2947 -0.4294 21dop H36 2828 1.023 2.929 5.870 1.2369 1.2029 -1.2734 21dop H37 2829 0.852 2.928 5.841 -0.7844 0.5883 -1.1241 21dop H38 2830 0.954 3.062 5.776 -1.0115 -0.5362 -2.3074 21dop C21 2831 1.016 2.733 5.697 -0.3320 -0.0603 0.4425 21dop H39 2832 1.117 2.734 5.737 -0.0948 0.9749 -0.1578 21dop H40 2833 1.014 2.675 5.604 -0.0467 1.1806 -0.3605 21dop H41 2834 0.957 2.684 5.775 -2.1150 1.1755 -0.0448 21dop C22 2835 0.836 2.873 5.601 -0.4359 0.3924 0.2198 21dop H42 2836 0.790 2.972 5.599 -2.0915 -0.3296 -2.1057 21dop H43 2837 0.769 2.800 5.647 -0.3729 -1.7591 -2.7635 21dop H44 2838 0.851 2.838 5.499 -2.7585 -3.1679 0.9232 21dop H34 2839 1.172 2.934 5.655 -1.1512 2.4340 1.8461 21dop H35 2840 1.045 3.052 5.620 1.3756 -0.0829 1.8618 21dop H45 2841 1.000 2.891 5.391 -0.5843 0.5265 0.4728 21dop H46 2842 1.146 2.826 5.431 -2.5797 -1.7139 0.0355 21dop H47 2843 1.222 2.774 5.249 -1.1568 1.3270 -0.8659 21dop H48 2844 1.388 2.789 5.192 0.5371 0.1523 0.8857 21dop H49 2845 1.303 2.879 4.971 0.1919 -1.2190 -0.8781 21dop O6 2846 1.112 2.823 5.026 0.1944 -0.3511 -0.4346 21dop C27 2847 1.056 2.939 4.988 -0.1287 0.0461 -0.0105 21dop O8 2848 1.119 3.041 4.962 -0.3592 -0.0566 -0.0260 21dop C28 2849 0.901 2.936 4.989 0.1006 0.0817 -0.5910 21dop H52 2850 0.873 3.015 5.059 -0.0981 0.0316 -0.6115 21dop H53 2851 0.862 2.841 5.026 2.0435 -1.4833 -2.2826 21dop C29 2852 0.840 2.962 4.852 0.0382 0.4473 -0.7684 21dop H54 2853 0.733 2.945 4.859 -0.1394 1.5659 -0.4857 21dop H55 2854 0.883 2.899 4.774 -0.4169 0.3010 -0.9034 21dop C30 2855 0.840 3.108 4.817 0.3198 -0.2085 0.5224 21dop H56 2856 0.940 3.152 4.816 1.0526 -1.5980 3.0754 21dop H57 2857 0.790 3.169 4.892 -0.2098 0.8144 -0.6340 21dop C31 2858 0.771 3.143 4.679 -0.1819 0.7162 -0.4447 21dop H58 2859 0.666 3.113 4.686 0.2292 -0.6196 0.5267 21dop H59 2860 0.819 3.087 4.598 -0.2699 0.0278 -0.0327 21dop C32 2861 0.795 3.286 4.640 -0.3790 -0.8039 -0.0448 21dop H60 2862 0.900 3.308 4.620 -0.0445 -1.7549 0.6099 21dop H61 2863 0.761 3.345 4.726 -1.5099 0.2900 -1.2050 21dop C33 2864 0.717 3.325 4.513 0.1746 0.3172 0.1514 21dop H62 2865 0.611 3.310 4.534 0.1047 -0.2199 -0.5324 21dop H63 2866 0.758 3.260 4.435 1.9791 2.3535 -0.7200 21dop C34 2867 0.753 3.466 4.467 0.2663 0.3732 0.2067 21dop H64 2868 0.861 3.477 4.450 0.2981 -1.6621 -1.3201 21dop H65 2869 0.731 3.535 4.548 0.3443 2.2185 -1.2529 21dop C35 2870 0.673 3.496 4.340 0.8759 0.4916 0.6001 21dop H66 2871 0.571 3.523 4.369 1.2901 2.2099 0.5693 21dop C36 2872 0.708 3.474 4.209 0.2590 -0.9863 0.6011 21dop H67 2873 0.629 3.475 4.135 1.5280 -2.0493 -0.8109 21dop C37 2874 0.850 3.433 4.167 0.4228 1.2562 -0.1941 21dop H68 2875 0.917 3.458 4.250 0.6617 1.0191 -0.3152 21dop H69 2876 0.878 3.481 4.073 -0.2269 -2.7695 -2.6891 21dop C38 2877 0.855 3.280 4.139 -0.0034 0.2913 -0.0772 21dop H70 2878 0.770 3.262 4.074 -0.5429 1.9697 0.1063 21dop H71 2879 0.828 3.229 4.231 -0.4652 0.1445 -0.2921 21dop C39 2880 0.990 3.226 4.092 0.4157 0.5273 0.2577 21dop H72 2881 1.026 3.270 3.999 -0.9236 0.1706 -0.4624 21dop H73 2882 0.988 3.121 4.062 -2.0896 0.6701 -0.2992 21dop C40 2883 1.102 3.232 4.199 -0.8656 0.5814 -0.7663 21dop H74 2884 1.118 3.335 4.233 -1.2373 0.2304 0.5054 21dop H75 2885 1.193 3.186 4.159 -0.0383 -1.9468 3.4313 21dop C41 2886 1.072 3.147 4.322 -0.5392 -0.0343 -0.5009 21dop H76 2887 1.041 3.055 4.273 0.9326 -0.4840 -0.6509 21dop H77 2888 0.999 3.200 4.384 0.9058 -0.6465 1.8814 21dop C42 2889 1.198 3.133 4.403 0.4475 0.3718 0.1533 21dop H78 2890 1.260 3.223 4.399 -2.3457 2.3512 -2.6362 21dop H79 2891 1.256 3.051 4.359 1.1790 1.1731 -0.4256 21dop C43 2892 1.172 3.094 4.550 1.4020 -0.3811 -0.1888 21dop H80 2893 1.091 3.021 4.548 1.4665 -0.6952 3.0932 21dop H81 2894 1.129 3.174 4.610 1.6569 -0.2826 -0.1364 21dop C44 2895 1.299 3.043 4.620 0.0503 0.4648 -0.8018 21dop H82 2896 1.282 3.016 4.724 -1.7255 -1.4729 -1.5054 21dop H83 2897 1.379 3.117 4.613 -0.4740 1.1829 0.4601 21dop H84 2898 1.324 2.951 4.567 1.9350 -0.4274 1.4637 22dop C18 2899 2.527 3.589 4.127 0.4550 0.1128 0.6766 22dop H31 2900 2.615 3.586 4.063 -0.7631 -0.7567 -1.0488 22dop H32 2901 2.525 3.680 4.188 -1.4137 0.5357 0.0732 22dop H33 2902 2.438 3.596 4.064 -0.9146 0.7372 2.5616 22dop C17 2903 2.511 3.457 4.217 0.1253 0.0257 0.0806 22dop H29 2904 2.594 3.457 4.288 0.0784 1.3623 0.1504 22dop H30 2905 2.419 3.457 4.276 -0.1963 -0.4250 -0.4056 22dop C16 2906 2.518 3.338 4.127 0.4532 -0.3709 0.2267 22dop H27 2907 2.447 3.353 4.045 0.6249 -1.6586 -0.1829 22dop H28 2908 2.615 3.322 4.079 -0.0274 -0.9875 -0.5810 22dop C15 2909 2.495 3.207 4.198 0.9075 -1.3587 -0.6933 22dop H25 2910 2.390 3.218 4.223 1.2571 3.4400 -0.3667 22dop H26 2911 2.513 3.128 4.124 0.5711 -1.6432 -0.4702 22dop C14 2912 2.581 3.178 4.326 0.1124 -0.2073 -0.2649 22dop H23 2913 2.604 3.264 4.389 0.4612 -0.7097 0.3021 22dop H24 2914 2.519 3.119 4.395 1.2324 2.2914 3.1259 22dop C13 2915 2.716 3.112 4.302 -0.4389 0.4400 0.7532 22dop H21 2916 2.688 3.013 4.266 0.2030 0.7974 -0.8187 22dop H22 2917 2.773 3.152 4.218 0.1166 -1.3189 0.2410 22dop C12 2918 2.809 3.122 4.421 0.4678 -0.3191 0.0105 22dop H19 2919 2.904 3.075 4.393 0.6003 -1.0288 1.5368 22dop H20 2920 2.829 3.225 4.452 0.2975 -1.1929 3.3948 22dop C11 2921 2.749 3.056 4.547 0.0838 -0.4567 -0.2298 22dop H17 2922 2.643 3.080 4.553 0.5636 1.8381 0.0970 22dop H18 2923 2.765 2.948 4.540 -2.2020 -0.7584 -1.7533 22dop C10 2924 2.824 3.113 4.666 0.4011 0.0968 0.5794 22dop H16 2925 2.899 3.046 4.708 -1.2757 -1.4899 1.1849 22dop C9 2926 2.803 3.229 4.731 -0.1649 -0.0185 -0.3431 22dop H15 2927 2.869 3.252 4.815 0.5581 -0.1941 -0.8528 22dop C8 2928 2.704 3.327 4.689 0.1472 -0.1936 -0.4046 22dop H13 2929 2.747 3.416 4.641 -0.4417 -0.2824 -1.1179 22dop H14 2930 2.640 3.280 4.615 -2.0638 0.5758 0.9356 22dop C7 2931 2.618 3.374 4.802 0.4135 -0.4882 -0.5102 22dop H11 2932 2.564 3.291 4.847 0.2539 -0.6169 -0.9277 22dop H12 2933 2.685 3.414 4.878 -0.3577 -0.0552 -0.0546 22dop C6 2934 2.513 3.480 4.753 -0.0483 -0.4214 0.2065 22dop H9 2935 2.558 3.555 4.688 0.1987 -1.5509 -0.9639 22dop H10 2936 2.440 3.432 4.688 0.7936 -0.8777 -0.4087 22dop C5 2937 2.440 3.538 4.873 -0.1135 -0.5463 -0.7858 22dop H7 2938 2.431 3.467 4.956 0.2232 1.2212 0.8352 22dop H8 2939 2.506 3.613 4.919 -0.3949 -0.2053 -0.9377 22dop C4 2940 2.316 3.608 4.821 -0.0995 -0.1154 -0.1440 22dop H5 2941 2.330 3.687 4.746 -0.9645 -0.3717 -0.5958 22dop H6 2942 2.254 3.530 4.776 0.2401 -1.0694 0.9806 22dop C3 2943 2.236 3.675 4.926 -0.4619 -0.0253 0.0844 22dop H3 2944 2.214 3.609 5.010 0.5515 -0.5343 -0.0415 22dop H4 2945 2.295 3.758 4.967 -0.8837 0.1078 0.4280 22dop C2 2946 2.107 3.735 4.862 0.2426 0.5194 -1.2739 22dop H1 2947 2.136 3.815 4.794 1.8052 0.0992 -1.1544 22dop H2 2948 2.058 3.653 4.809 -0.6348 0.0323 0.2346 22dop C1 2949 2.018 3.799 4.970 0.5649 1.2505 -0.4871 22dop O1 2950 2.071 3.867 5.049 -0.2037 0.0741 0.2630 22dop O7 2951 1.892 3.764 4.963 -0.2496 -0.0710 -0.6635 22dop C26 2952 1.788 3.810 5.055 -0.9128 0.0333 0.5243 22dop H50 2953 1.817 3.783 5.156 -1.1668 -3.4134 -0.2246 22dop H51 2954 1.768 3.918 5.052 -0.5947 0.0778 -0.2203 22dop C25 2955 1.657 3.735 5.032 -0.0139 -0.1640 -0.1564 22dop C24 2956 1.551 3.761 5.138 0.5827 0.2295 0.0815 22dop O4 2957 1.584 3.676 5.256 0.6633 0.1949 -0.2089 22dop P1 2958 1.487 3.663 5.379 -0.0225 0.0948 0.2341 22dop O2 2959 1.345 3.684 5.352 0.9168 -0.3219 -0.1371 22dop O3 2960 1.482 3.522 5.418 0.5090 0.9465 0.0398 22dop O5 2961 1.533 3.760 5.495 0.1539 0.1453 0.2973 22dop C23 2962 1.538 3.902 5.470 0.5258 0.3203 0.0174 22dop C19 2963 1.473 3.970 5.585 0.2721 -0.5095 -0.1836 22dop N1 2964 1.327 3.942 5.608 -0.3252 0.1017 0.5581 22dop C20 2965 1.276 4.034 5.717 0.9972 0.5460 0.1504 22dop H36 2966 1.333 4.021 5.809 -0.1249 1.0982 0.9434 22dop H37 2967 1.172 4.013 5.740 0.8306 0.2944 -0.7954 22dop H38 2968 1.278 4.134 5.674 0.9806 0.5205 0.0887 22dop C21 2969 1.310 3.804 5.668 0.4500 -0.2002 -1.1170 22dop H39 2970 1.204 3.790 5.693 0.7213 -1.3875 -0.5667 22dop H40 2971 1.370 3.803 5.759 0.7001 0.8397 -1.2562 22dop H41 2972 1.348 3.726 5.602 -0.1218 -2.2084 0.7951 22dop C22 2973 1.247 3.970 5.481 0.1217 -0.3928 -0.3469 22dop H42 2974 1.290 4.054 5.425 -0.3589 0.3920 0.4365 22dop H43 2975 1.146 3.992 5.516 0.6909 -1.2565 1.9886 22dop H44 2976 1.246 3.888 5.409 -0.9172 1.5080 -2.6727 22dop H34 2977 1.517 3.933 5.677 1.0967 2.3167 0.6747 22dop H35 2978 1.475 4.079 5.579 -1.5839 -0.3486 1.2360 22dop H45 2979 1.642 3.933 5.455 0.4123 1.1550 0.8697 22dop H46 2980 1.486 3.935 5.381 -0.2303 -0.1850 0.2587 22dop H47 2981 1.533 3.866 5.163 -1.3093 -0.3799 1.5109 22dop H48 2982 1.458 3.733 5.090 0.1066 -0.9259 1.6117 22dop H49 2983 1.611 3.768 4.939 0.0706 0.6903 0.0997 22dop O6 2984 1.699 3.595 5.031 -0.0110 -0.1209 0.4065 22dop C27 2985 1.622 3.502 4.974 0.2429 0.2394 0.7141 22dop O8 2986 1.517 3.533 4.925 0.3872 -0.2722 0.1440 22dop C28 2987 1.682 3.368 4.956 -0.0954 0.5976 0.4549 22dop H52 2988 1.746 3.344 5.041 -0.4061 -0.3861 0.4244 22dop H53 2989 1.749 3.352 4.872 -0.2368 0.3667 0.3827 22dop C29 2990 1.578 3.257 4.936 -0.2632 -0.1172 -0.6118 22dop H54 2991 1.531 3.268 4.838 -0.2872 0.9782 -0.4919 22dop H55 2992 1.499 3.251 5.012 -1.5284 0.2167 -1.8492 22dop C30 2993 1.655 3.123 4.930 -0.0146 0.1169 0.3059 22dop H56 2994 1.679 3.097 5.033 1.1015 2.4488 0.6945 22dop H57 2995 1.752 3.138 4.882 -1.1656 2.8499 -1.4136 22dop C31 2996 1.576 3.012 4.850 -0.3327 -0.6258 -0.1922 22dop H58 2997 1.556 3.059 4.754 -1.3807 -0.2308 0.2050 22dop H59 2998 1.477 2.997 4.894 -1.3270 1.8975 -1.4064 22dop C32 2999 1.644 2.875 4.837 0.4181 -0.1355 0.2372 22dop H60 3000 1.582 2.816 4.770 -0.8422 -0.5482 1.7176 22dop H61 3001 1.651 2.827 4.935 -1.6583 0.4652 0.7262 22dop C33 3002 1.780 2.894 4.769 -0.2846 0.4846 0.4635 22dop H62 3003 1.859 2.948 4.823 0.1066 2.8104 -2.2089 22dop H63 3004 1.764 2.957 4.682 -1.6297 -3.2431 -2.2507 22dop C34 3005 1.827 2.755 4.725 -0.2297 0.0156 -0.0527 22dop H64 3006 1.745 2.693 4.690 0.4311 -0.8110 -0.1655 22dop H65 3007 1.868 2.702 4.811 1.7920 -1.8646 -2.0449 22dop C35 3008 1.941 2.758 4.625 -1.2333 0.1681 0.1388 22dop H66 3009 2.037 2.755 4.677 -1.3800 -0.2278 0.3858 22dop C36 3010 1.932 2.792 4.499 0.1883 -0.3797 -0.2158 22dop H67 3011 2.022 2.803 4.440 0.8196 -0.4688 0.7181 22dop C37 3012 1.800 2.812 4.425 0.1075 -0.0305 0.1986 22dop H68 3013 1.767 2.916 4.417 0.4075 0.1291 1.0054 22dop H69 3014 1.716 2.757 4.470 -1.1280 1.3319 -0.3517 22dop C38 3015 1.806 2.751 4.281 -0.4838 -0.3639 -0.4087 22dop H70 3016 1.707 2.711 4.260 -0.6204 -1.0518 1.3926 22dop H71 3017 1.878 2.669 4.276 -0.1016 0.0466 -2.8641 22dop C39 3018 1.835 2.845 4.168 -0.3226 -0.5814 0.0501 22dop H72 3019 1.926 2.897 4.199 -0.3260 -1.0529 0.8781 22dop H73 3020 1.755 2.919 4.165 -1.2346 -1.3665 2.4762 22dop C40 3021 1.850 2.778 4.032 -1.0635 0.2153 0.2804 22dop H74 3022 1.910 2.688 4.045 -0.9413 0.1460 -0.6356 22dop H75 3023 1.910 2.842 3.965 1.1345 -1.1280 0.8552 22dop C41 3024 1.723 2.737 3.950 1.1598 -0.5854 -0.0346 22dop H76 3025 1.665 2.828 3.932 1.7532 -0.5456 -1.9583 22dop H77 3026 1.666 2.671 4.016 0.7363 -0.1228 0.0730 22dop C42 3027 1.746 2.688 3.805 0.1756 -0.3958 0.2701 22dop H78 3028 1.781 2.586 3.821 0.6874 -0.4250 -0.9437 22dop H79 3029 1.819 2.739 3.742 0.8039 -0.8597 0.6088 22dop C43 3030 1.617 2.691 3.721 -0.5761 -0.2879 0.0960 22dop H80 3031 1.576 2.789 3.694 2.3285 1.1240 0.4729 22dop H81 3032 1.535 2.650 3.780 -0.9569 -0.3773 -0.4877 22dop C44 3033 1.642 2.619 3.586 0.5301 0.4621 -0.4544 22dop H82 3034 1.707 2.684 3.528 0.3048 2.1173 1.0518 22dop H83 3035 1.553 2.599 3.527 0.0430 -1.1985 0.7710 22dop H84 3036 1.694 2.528 3.615 -1.6744 0.0644 2.8342 23dop C18 3037 3.737 2.926 2.836 -0.5553 -1.1810 -0.0914 23dop H31 3038 3.804 2.960 2.916 -0.1100 0.5145 -1.1350 23dop H32 3039 3.720 3.014 2.774 0.2636 -1.9056 -1.3987 23dop H33 3040 3.784 2.845 2.779 -0.9655 -0.8936 -0.8578 23dop C17 3041 3.606 2.877 2.895 -0.3729 -0.4991 0.0987 23dop H29 3042 3.547 2.960 2.935 0.0348 0.0627 -0.4311 23dop H30 3043 3.562 2.830 2.808 -1.0773 0.7187 -0.2303 23dop C16 3044 3.632 2.773 3.006 0.0551 0.3909 -0.0180 23dop H27 3045 3.714 2.709 2.973 1.7422 2.3000 0.2296 23dop H28 3046 3.671 2.826 3.093 0.0503 2.4142 -1.1661 23dop C15 3047 3.500 2.707 3.041 1.1058 -0.3078 -0.1506 23dop H25 3048 3.444 2.678 2.952 0.1014 -0.5773 0.5447 23dop H26 3049 3.519 2.618 3.102 -3.0845 0.6642 3.0158 23dop C14 3050 3.402 2.796 3.126 0.4656 -0.3346 0.5186 23dop H23 3051 3.439 2.825 3.225 -1.0839 -0.2592 1.1005 23dop H24 3052 3.376 2.889 3.076 -0.7452 -0.5420 0.7308 23dop C13 3053 3.260 2.727 3.148 0.0497 0.4827 -0.9513 23dop H21 3054 3.209 2.709 3.053 0.4368 -2.8177 -0.6523 23dop H22 3055 3.274 2.633 3.201 -2.3544 0.5053 -0.1370 23dop C12 3056 3.165 2.831 3.224 -0.9506 0.1051 -0.6738 23dop H19 3057 3.209 2.852 3.321 -0.5515 0.4648 -0.9267 23dop H20 3058 3.153 2.919 3.161 -0.2419 0.4188 -0.3907 23dop C11 3059 3.023 2.773 3.249 0.0441 0.2881 -0.0819 23dop H17 3060 2.985 2.737 3.153 -0.3483 -0.7366 0.4352 23dop H18 3061 3.041 2.691 3.319 1.9336 0.6175 -0.1298 23dop C10 3062 2.922 2.873 3.303 -0.2496 -0.2202 0.4110 23dop H16 3063 2.887 2.943 3.228 -1.5010 -2.4345 -1.1528 23dop C9 3064 2.872 2.872 3.426 0.2033 -0.3605 -0.0314 23dop H15 3065 2.804 2.953 3.448 -0.9593 -1.3994 0.3474 23dop C8 3066 2.904 2.788 3.544 -0.6850 0.0303 -0.3471 23dop H13 3067 2.816 2.790 3.608 1.8618 0.3831 3.4364 23dop H14 3068 2.924 2.683 3.525 -0.9067 -0.1189 0.2257 23dop C7 3069 3.019 2.846 3.620 -0.0089 0.1875 0.0975 23dop H11 3070 3.106 2.858 3.555 0.7576 -0.4154 0.9849 23dop H12 3071 3.003 2.951 3.644 1.7331 1.0756 -2.2312 23dop C6 3072 3.062 2.775 3.749 -0.0210 0.9856 -0.1689 23dop H9 3073 3.078 2.668 3.734 0.3995 0.8799 0.9508 23dop H10 3074 3.159 2.814 3.780 1.7111 -1.7678 -1.6732 23dop C5 3075 2.961 2.792 3.860 -0.1317 -0.4276 0.0299 23dop H7 3076 2.978 2.890 3.904 3.7031 -1.0660 0.3208 23dop H8 3077 2.864 2.782 3.811 0.1172 -0.1682 -0.5171 23dop C4 3078 2.985 2.689 3.979 -0.2255 0.6386 -0.1273 23dop H5 3079 2.958 2.590 3.942 1.0537 0.4888 -0.7234 23dop H6 3080 3.093 2.684 3.993 -0.0910 -0.5612 -1.3168 23dop C3 3081 2.934 2.744 4.112 0.4134 -0.3102 -0.8593 23dop H3 3082 2.977 2.843 4.128 1.0947 -0.6903 -0.2611 23dop H4 3083 2.825 2.753 4.113 0.4992 0.9676 -0.8054 23dop C2 3084 2.976 2.647 4.222 0.0924 0.7378 -0.2539 23dop H1 3085 2.918 2.554 4.223 -1.1984 1.5124 0.1292 23dop H2 3086 3.084 2.638 4.222 -0.0207 -1.9896 1.4660 23dop C1 3087 2.938 2.696 4.357 0.4872 -0.0365 -0.3057 23dop O1 3088 2.845 2.774 4.382 0.2677 0.5563 -0.1445 23dop O7 3089 3.018 2.649 4.457 0.0159 0.2851 -0.2313 23dop C26 3090 2.996 2.699 4.594 -0.3868 0.1397 0.0529 23dop H50 3091 3.089 2.681 4.647 -0.1583 0.0972 -0.3538 23dop H51 3092 2.980 2.806 4.604 -1.1501 -0.1067 1.7104 23dop C25 3093 2.874 2.628 4.656 0.2302 0.2347 -0.0405 23dop C24 3094 2.849 2.685 4.796 -0.9383 -0.6742 -0.2294 23dop O4 3095 2.717 2.640 4.831 -0.0052 -0.4512 0.2084 23dop P1 3096 2.694 2.612 4.989 0.4677 -0.7259 0.3400 23dop O2 3097 2.787 2.518 5.060 -0.0014 0.2526 0.4342 23dop O3 3098 2.713 2.742 5.057 0.4032 0.4804 -0.3300 23dop O5 3099 2.550 2.539 4.996 0.3142 0.2691 0.0975 23dop C23 3100 2.435 2.612 5.043 1.1885 0.0867 0.5980 23dop C19 3101 2.336 2.563 4.935 0.0423 -0.3117 -0.1948 23dop N1 3102 2.197 2.600 4.978 0.3283 -0.3493 0.2317 23dop C20 3103 2.160 2.563 5.121 -0.9955 0.6380 0.4177 23dop H36 3104 2.207 2.466 5.139 0.0765 1.3465 1.5886 23dop H37 3105 2.052 2.556 5.134 -1.3191 2.1602 -1.1120 23dop H38 3106 2.210 2.639 5.181 -0.8616 0.8056 0.0942 23dop C21 3107 2.100 2.526 4.886 0.4971 -0.4969 0.1664 23dop H39 3108 2.119 2.538 4.779 0.5648 0.0674 0.2377 23dop H40 3109 1.994 2.536 4.912 0.7283 0.1403 0.9096 23dop H41 3110 2.117 2.421 4.910 0.3041 -1.4193 -3.2036 23dop C22 3111 2.171 2.745 4.957 0.8006 -0.0606 0.2592 23dop H42 3112 2.197 2.811 5.040 0.8042 0.3349 -0.0529 23dop H43 3113 2.063 2.751 4.949 0.7393 -2.1343 -1.0521 23dop H44 3114 2.224 2.773 4.866 -0.6106 0.5298 -0.4089 23dop H34 3115 2.355 2.612 4.839 0.2038 1.1796 0.5605 23dop H35 3116 2.333 2.456 4.916 -1.3683 -0.6822 1.7860 23dop H45 3117 2.407 2.581 5.144 1.9785 0.7631 1.0333 23dop H46 3118 2.447 2.720 5.047 -0.7457 0.4297 -1.0185 23dop H47 3119 2.923 2.647 4.867 -0.8472 -0.4156 -0.1829 23dop H48 3120 2.845 2.794 4.798 -2.4060 -0.6907 2.2819 23dop H49 3121 2.781 2.650 4.602 0.1724 -0.6852 -0.3381 23dop O6 3122 2.880 2.482 4.653 0.4505 -0.6777 -0.3657 23dop C27 3123 2.977 2.407 4.702 0.3082 0.5438 0.1314 23dop O8 3124 3.071 2.449 4.769 0.5946 0.0263 -0.2472 23dop C28 3125 2.975 2.271 4.645 -0.3489 -0.0525 0.5913 23dop H52 3126 2.893 2.256 4.575 0.9875 1.8941 -1.5037 23dop H53 3127 2.970 2.191 4.720 0.0254 0.7255 1.4727 23dop C29 3128 3.098 2.252 4.556 -0.1102 -0.4085 -0.2334 23dop H54 3129 3.188 2.254 4.619 0.6696 -1.2405 -1.2710 23dop H55 3130 3.110 2.321 4.473 0.5226 -0.4119 -0.1583 23dop C30 3131 3.108 2.101 4.514 -0.7520 0.8404 0.2186 23dop H56 3132 3.015 2.072 4.465 -1.0308 2.4863 -0.2680 23dop H57 3133 3.107 2.033 4.599 -0.6695 -1.5333 -1.5666 23dop C31 3134 3.239 2.072 4.432 -0.8144 0.1904 -0.0224 23dop H58 3135 3.328 2.087 4.494 0.1688 0.2127 -1.3845 23dop H59 3136 3.253 2.148 4.354 -0.2818 0.1200 -0.0052 23dop C32 3137 3.253 1.936 4.355 0.7317 -0.7086 0.1206 23dop H60 3138 3.161 1.929 4.297 2.3936 -0.3099 -2.7385 23dop H61 3139 3.248 1.854 4.426 -2.3915 -1.3292 -0.6630 23dop C33 3140 3.376 1.936 4.268 -0.0860 -0.0703 -0.1745 23dop H62 3141 3.460 1.937 4.338 -0.0445 -0.9366 -0.2079 23dop H63 3142 3.384 2.025 4.206 -2.5218 -0.4450 -1.1535 23dop C34 3143 3.374 1.815 4.180 -0.3134 0.2810 -0.0222 23dop H64 3144 3.293 1.820 4.107 -0.7545 -2.3132 0.2131 23dop H65 3145 3.354 1.727 4.241 1.1042 -0.7893 -1.0283 23dop C35 3146 3.507 1.793 4.108 -0.8945 -0.5297 -0.1984 23dop H66 3147 3.568 1.721 4.162 1.7828 0.8946 -1.1051 23dop C36 3148 3.542 1.839 3.984 -0.0957 -0.2847 -0.1417 23dop H67 3149 3.640 1.814 3.944 0.0585 0.0560 0.0223 23dop C37 3150 3.467 1.945 3.892 0.4873 -0.3166 -0.7013 23dop H68 3151 3.537 1.986 3.819 -1.0985 2.5567 -0.7907 23dop H69 3152 3.433 2.033 3.948 0.1230 -1.4542 0.9210 23dop C38 3153 3.348 1.883 3.828 0.4917 -0.1696 -0.0031 23dop H70 3154 3.285 1.829 3.899 0.7484 0.0795 0.4178 23dop H71 3155 3.386 1.813 3.752 -2.5345 -1.3306 -0.5704 23dop C39 3156 3.259 1.980 3.747 0.5305 0.3960 -0.7762 23dop H72 3157 3.178 2.007 3.816 2.0260 -0.5738 1.4821 23dop H73 3158 3.213 1.917 3.671 0.2114 -1.1455 0.6256 23dop C40 3159 3.317 2.109 3.681 0.0474 -0.1696 -0.8153 23dop H74 3160 3.386 2.097 3.598 -1.3226 -0.3225 -1.9641 23dop H75 3161 3.371 2.168 3.756 1.4359 -1.3660 -0.8193 23dop C41 3162 3.205 2.203 3.628 0.2930 -0.6517 -0.5888 23dop H76 3163 3.140 2.237 3.709 1.7936 1.4064 -0.1638 23dop H77 3164 3.154 2.145 3.552 -1.1750 -0.0485 -0.1028 23dop C42 3165 3.274 2.339 3.580 0.1719 0.5608 -0.2718 23dop H78 3166 3.354 2.318 3.509 0.6862 1.2183 0.1014 23dop H79 3167 3.320 2.396 3.661 0.1080 0.5548 -0.2302 23dop C43 3168 3.181 2.443 3.514 0.2326 0.5828 0.0739 23dop H80 3169 3.252 2.523 3.494 0.6243 -0.4059 -3.0072 23dop H81 3170 3.098 2.474 3.578 -1.6550 -0.8150 -1.5473 23dop C44 3171 3.128 2.384 3.380 0.1451 -0.3413 -0.1808 23dop H82 3172 3.201 2.362 3.302 -2.9961 -1.6789 -2.9900 23dop H83 3173 3.076 2.464 3.328 1.9634 -0.4764 -2.4008 23dop H84 3174 3.060 2.301 3.402 0.3548 -0.2613 0.8324 24dop C18 3175 3.505 2.745 3.859 0.0894 0.1506 0.2103 24dop H31 3176 3.401 2.755 3.891 0.0890 -0.0819 0.2822 24dop H32 3177 3.522 2.835 3.798 0.6026 -1.6041 -2.4251 24dop H33 3178 3.566 2.739 3.949 1.0540 2.5303 -0.1991 24dop C17 3179 3.523 2.604 3.790 -0.7824 -0.1922 -0.2048 24dop H29 3180 3.475 2.530 3.854 -2.0399 1.1793 0.5120 24dop H30 3181 3.470 2.608 3.694 -0.8525 2.4679 -0.1256 24dop C16 3182 3.667 2.559 3.773 -0.5364 -0.1202 -0.0004 24dop H27 3183 3.730 2.636 3.726 0.5590 -1.1623 -0.2828 24dop H28 3184 3.703 2.549 3.875 1.6519 0.6635 -0.6150 24dop C15 3185 3.679 2.421 3.698 0.1698 0.6301 -0.8020 24dop H25 3186 3.626 2.438 3.604 -0.0904 1.8821 -0.4544 24dop H26 3187 3.779 2.404 3.658 -0.7247 1.0936 -3.4314 24dop C14 3188 3.642 2.305 3.794 0.1882 -0.0836 0.1227 24dop H23 3189 3.549 2.331 3.846 0.4364 1.0331 0.0385 24dop H24 3190 3.623 2.222 3.725 -0.4011 0.7702 -0.7775 24dop C13 3191 3.752 2.277 3.898 0.2455 -0.4804 0.2009 24dop H21 3192 3.848 2.262 3.848 0.1343 -0.5726 0.0111 24dop H22 3193 3.771 2.366 3.959 0.2758 -1.0048 0.9710 24dop C12 3194 3.731 2.152 3.985 -0.4350 -0.5078 -0.5031 24dop H19 3195 3.629 2.151 4.025 -0.3812 0.8029 -0.2995 24dop H20 3196 3.730 2.064 3.920 1.4771 0.8632 -2.5193 24dop C11 3197 3.829 2.134 4.109 0.1230 0.3011 0.4020 24dop H17 3198 3.935 2.121 4.090 1.0942 2.4400 3.5558 24dop H18 3199 3.814 2.230 4.158 -0.3734 0.1926 0.4690 24dop C10 3200 3.787 2.019 4.200 -0.0863 -0.5687 -0.0210 24dop H16 3201 3.794 1.928 4.142 -1.8454 0.7058 -2.3983 24dop C9 3202 3.762 2.024 4.335 -0.0368 0.2139 1.0567 24dop H15 3203 3.746 1.925 4.378 1.4511 -0.0558 1.0571 24dop C8 3204 3.748 2.145 4.426 0.2743 -0.2542 -0.5796 24dop H13 3205 3.815 2.130 4.512 2.2265 -0.0476 -1.9832 24dop H14 3206 3.794 2.235 4.386 2.2235 -0.6233 0.6618 24dop C7 3207 3.606 2.184 4.470 0.2106 -0.2244 -0.6402 24dop H11 3208 3.554 2.225 4.383 -1.1759 -0.7789 -0.1087 24dop H12 3209 3.555 2.091 4.494 0.2611 0.0894 0.8004 24dop C6 3210 3.612 2.281 4.588 0.4035 0.5788 -0.6475 24dop H9 3211 3.683 2.243 4.661 1.5906 -1.1241 -2.5873 24dop H10 3212 3.642 2.378 4.547 -0.4529 0.7215 -0.9568 24dop C5 3213 3.469 2.301 4.638 0.6239 0.2855 0.2410 24dop H7 3214 3.397 2.314 4.556 -0.4148 0.9320 1.2262 24dop H8 3215 3.430 2.220 4.700 1.4758 -0.2726 0.0648 24dop C4 3216 3.451 2.426 4.724 -0.0145 0.6510 -0.2670 24dop H5 3217 3.380 2.416 4.806 0.8557 2.6060 0.7932 24dop H6 3218 3.548 2.459 4.763 -0.2615 -1.0290 1.9863 24dop C3 3219 3.403 2.546 4.650 0.2253 0.3854 0.3407 24dop H3 3220 3.462 2.560 4.559 -2.1448 0.2940 -1.2929 24dop H4 3221 3.299 2.528 4.624 0.5532 -2.8441 0.9632 24dop C2 3222 3.429 2.679 4.718 -0.4022 -0.2723 -0.2322 24dop H1 3223 3.536 2.680 4.741 -0.0244 1.2488 -1.8218 24dop H2 3224 3.406 2.756 4.644 -2.7089 -0.7503 -0.1023 24dop C1 3225 3.348 2.711 4.839 0.1588 -0.0108 -1.2600 24dop O1 3226 3.235 2.757 4.835 -0.6337 -0.0093 0.3171 24dop O7 3227 3.411 2.682 4.954 -0.0951 0.0783 0.6981 24dop C26 3228 3.345 2.698 5.083 0.3419 0.3037 0.6027 24dop H50 3229 3.251 2.755 5.077 -0.2911 -0.9025 -2.4948 24dop H51 3230 3.322 2.603 5.131 0.3233 1.3841 2.8784 24dop C25 3231 3.432 2.790 5.168 -0.3971 0.7474 -0.4983 24dop C24 3232 3.384 2.785 5.321 -0.5522 -0.2002 0.5052 24dop O4 3233 3.450 2.896 5.378 -0.4536 -0.0620 -0.1047 24dop P1 3234 3.436 2.923 5.535 -0.4359 0.1572 -0.0880 24dop O2 3235 3.516 3.038 5.579 0.1180 -0.4401 -0.0260 24dop O3 3236 3.302 2.973 5.560 0.1233 0.2953 0.1760 24dop O5 3237 3.474 2.780 5.605 -0.1041 0.6392 0.0451 24dop C23 3238 3.366 2.699 5.657 -0.5252 -0.2141 -0.2675 24dop C19 3239 3.429 2.576 5.733 0.1811 0.2017 -0.9511 24dop N1 3240 3.329 2.476 5.792 -0.7321 0.8041 -0.3674 24dop C20 3241 3.416 2.389 5.878 -0.2475 0.0713 -0.2868 24dop H36 3242 3.466 2.317 5.813 0.2136 1.0908 -1.0922 24dop H37 3243 3.371 2.325 5.955 -0.6799 -0.7818 -1.2231 24dop H38 3244 3.495 2.447 5.926 1.3118 -0.9903 -1.4315 24dop C21 3245 3.271 2.392 5.680 0.2503 -0.3884 0.1409 24dop H39 3246 3.225 2.460 5.608 2.2722 0.2135 -0.6557 24dop H40 3247 3.188 2.334 5.721 -0.0960 -0.8900 -1.2414 24dop H41 3248 3.350 2.332 5.635 0.0945 0.1749 -0.8929 24dop C22 3249 3.225 2.542 5.874 -0.0480 0.7718 -0.0711 24dop H42 3250 3.147 2.475 5.910 0.9743 -0.6044 -0.3495 24dop H43 3251 3.177 2.603 5.796 -1.1545 0.4880 0.3629 24dop H44 3252 3.283 2.593 5.951 -0.3625 -0.5609 1.0941 24dop H34 3253 3.486 2.512 5.664 -1.0029 -1.1871 -0.6962 24dop H35 3254 3.501 2.602 5.811 2.7996 0.5093 -3.2995 24dop H45 3255 3.317 2.759 5.733 1.3555 -1.5397 2.1369 24dop H46 3256 3.296 2.662 5.582 0.0221 -3.4885 0.6595 24dop H47 3257 3.279 2.813 5.336 -0.7175 -0.3451 -0.3326 24dop H48 3258 3.408 2.689 5.367 -1.5854 -0.2527 0.9563 24dop H49 3259 3.538 2.766 5.161 -0.4830 0.1878 0.0954 24dop O6 3260 3.418 2.924 5.116 0.2655 -0.6952 0.6070 24dop C27 3261 3.534 2.994 5.094 -0.4030 0.7211 -0.5543 24dop O8 3262 3.646 2.947 5.113 0.3347 0.2382 -0.4404 24dop C28 3263 3.517 3.124 5.029 0.6908 -0.6129 0.2036 24dop H52 3264 3.609 3.182 5.037 -1.5354 3.0603 1.5385 24dop H53 3265 3.442 3.175 5.090 -0.3786 -1.6921 -0.1557 24dop C29 3266 3.461 3.111 4.885 -0.0659 -0.2904 -0.5960 24dop H54 3267 3.435 3.210 4.846 1.4461 0.0503 -0.7851 24dop H55 3268 3.375 3.044 4.883 -1.0031 0.8628 -0.0446 24dop C30 3269 3.559 3.050 4.776 -0.6510 0.4525 -0.4523 24dop H56 3270 3.540 2.944 4.794 1.0891 0.2584 0.4408 24dop H57 3271 3.666 3.053 4.798 -0.5308 -2.6510 -0.2253 24dop C31 3272 3.520 3.070 4.633 -0.0548 -0.1040 0.1385 24dop H58 3273 3.588 3.015 4.567 1.5470 0.0635 1.5650 24dop H59 3274 3.547 3.174 4.613 -1.8091 0.6913 1.6649 24dop C32 3275 3.370 3.045 4.590 0.2340 -0.1765 0.0343 24dop H60 3276 3.304 3.132 4.586 1.1238 0.6604 2.2049 24dop H61 3277 3.335 2.976 4.666 0.7781 -1.6115 -0.9608 24dop C33 3278 3.363 2.980 4.452 0.4575 0.2358 0.3636 24dop H62 3279 3.414 2.884 4.458 0.0384 0.0813 1.5242 24dop H63 3280 3.428 3.036 4.383 -0.0628 0.1264 -0.2255 24dop C34 3281 3.219 2.992 4.395 0.4688 0.6067 0.2105 24dop H64 3282 3.184 3.095 4.397 -1.9104 -0.1413 2.8450 24dop H65 3283 3.156 2.936 4.464 0.0923 0.9742 0.1652 24dop C35 3284 3.212 2.942 4.251 -0.1377 0.3335 -0.0889 24dop H66 3285 3.219 2.833 4.252 -2.8671 0.1038 1.4713 24dop C36 3286 3.186 3.007 4.135 -0.3359 -0.0515 -0.8001 24dop H67 3287 3.187 2.952 4.041 -1.2733 -1.3459 -0.0875 24dop C37 3288 3.186 3.160 4.112 0.9340 -0.4259 -0.4909 24dop H68 3289 3.278 3.195 4.063 1.6419 0.5722 1.4539 24dop H69 3290 3.186 3.204 4.212 -1.6309 -0.8521 -0.2553 24dop C38 3291 3.063 3.216 4.037 0.2935 -0.2857 -0.7770 24dop H70 3292 2.976 3.155 4.062 0.8934 -0.2110 1.7300 24dop H71 3293 3.089 3.201 3.932 1.1277 0.2819 -0.6557 24dop C39 3294 3.034 3.366 4.062 -0.0492 0.2185 0.3958 24dop H72 3295 2.959 3.406 3.993 -2.2522 -4.7956 -0.5313 24dop H73 3296 3.129 3.420 4.059 -0.2313 0.5214 -0.2046 24dop C40 3297 2.965 3.390 4.199 0.2718 -0.2053 -0.8011 24dop H74 3298 3.028 3.351 4.280 -0.9720 -0.9018 -0.1400 24dop H75 3299 2.869 3.339 4.195 1.3102 -2.1719 -2.4221 24dop C41 3300 2.951 3.544 4.233 0.3902 0.0529 -0.2630 24dop H76 3301 2.875 3.598 4.177 2.3791 2.3090 -0.9553 24dop H77 3302 3.048 3.590 4.215 -0.0064 0.4966 -1.3275 24dop C42 3303 2.913 3.551 4.383 0.2474 -0.7523 0.6633 24dop H78 3304 2.983 3.507 4.454 1.7601 1.8760 0.9210 24dop H79 3305 2.814 3.506 4.397 -0.3241 0.9156 2.4431 24dop C43 3306 2.899 3.695 4.435 -0.4710 0.3523 -0.4232 24dop H80 3307 2.842 3.761 4.369 -1.6679 -0.0225 0.2079 24dop H81 3308 2.998 3.739 4.444 -0.2692 -0.1158 -0.3502 24dop C44 3309 2.833 3.709 4.577 -0.1158 -0.2843 0.1488 24dop H82 3310 2.730 3.679 4.556 -0.0436 0.3115 -1.1833 24dop H83 3311 2.841 3.811 4.616 -1.2273 -0.0315 -0.2372 24dop H84 3312 2.880 3.636 4.643 -0.3134 0.0763 0.6943 25dop C18 3313 3.554 4.348 3.002 -0.7042 0.5457 0.2410 25dop H31 3314 3.600 4.356 2.904 1.1632 -1.2085 0.9005 25dop H32 3315 3.459 4.295 2.998 -0.5808 0.4098 -3.0726 25dop H33 3316 3.623 4.296 3.069 -0.4486 3.2661 2.2670 25dop C17 3317 3.533 4.492 3.069 -0.1323 -0.0031 0.4771 25dop H29 3318 3.627 4.545 3.082 -0.2897 0.1044 1.2294 25dop H30 3319 3.472 4.549 2.998 -1.2095 -1.8060 -0.1103 25dop C16 3320 3.468 4.491 3.214 0.1237 -0.2062 0.0526 25dop H27 3321 3.372 4.439 3.209 -1.0427 1.9488 -1.4281 25dop H28 3322 3.521 4.438 3.294 -0.0654 -0.1266 0.2322 25dop C15 3323 3.436 4.637 3.253 0.0796 -0.4857 0.6634 25dop H25 3324 3.529 4.692 3.239 0.7135 -1.4884 0.8434 25dop H26 3325 3.351 4.672 3.195 -1.9392 -2.0773 2.4934 25dop C14 3326 3.390 4.656 3.397 -0.0881 0.2036 -0.1677 25dop H23 3327 3.290 4.618 3.417 0.1111 0.1502 0.8063 25dop H24 3328 3.459 4.608 3.467 -0.8707 0.4017 0.7581 25dop C13 3329 3.403 4.813 3.425 -0.2491 0.2286 -0.0560 25dop H21 3330 3.506 4.848 3.428 -0.1423 0.1721 -1.9490 25dop H22 3331 3.344 4.873 3.355 -1.0128 1.5857 1.6725 25dop C12 3332 3.322 4.844 3.549 0.6233 0.3130 -0.1296 25dop H19 3333 3.331 4.951 3.567 -0.7908 0.7389 -1.6564 25dop H20 3334 3.217 4.818 3.543 0.2260 1.9929 -1.0251 25dop C11 3335 3.375 4.769 3.678 -0.2704 -0.0100 0.2551 25dop H17 3336 3.359 4.661 3.671 2.5724 -0.5019 0.0848 25dop H18 3337 3.480 4.797 3.679 -0.8069 2.2466 -0.5349 25dop C10 3338 3.307 4.824 3.804 0.2189 -1.5993 -0.2147 25dop H16 3339 3.295 4.932 3.795 -1.2677 -1.5695 1.6050 25dop C9 3340 3.249 4.767 3.908 1.0935 -0.0644 -0.1398 25dop H15 3341 3.194 4.821 3.985 0.0511 0.5705 -1.2978 25dop C8 3342 3.252 4.619 3.934 -0.4883 -0.0539 0.7704 25dop H13 3343 3.170 4.607 4.006 -2.3150 -1.2121 -1.3762 25dop H14 3344 3.217 4.553 3.854 -0.1755 0.3450 0.3003 25dop C7 3345 3.389 4.567 3.977 0.9798 -0.0510 0.2937 25dop H11 3346 3.450 4.543 3.890 -0.8112 2.4095 -1.7803 25dop H12 3347 3.445 4.642 4.033 -1.1196 0.6716 1.5569 25dop C6 3348 3.370 4.442 4.061 -0.1068 0.2851 -0.2787 25dop H9 3349 3.291 4.376 4.023 0.2453 -0.7279 0.6881 25dop H10 3350 3.469 4.396 4.065 -0.0292 0.5107 1.0889 25dop C5 3351 3.340 4.477 4.207 0.2221 0.4494 0.2036 25dop H7 3352 3.245 4.532 4.210 0.5494 1.0762 -0.4134 25dop H8 3353 3.328 4.377 4.248 0.2356 0.5596 0.4754 25dop C4 3354 3.456 4.547 4.283 0.1410 0.1445 -0.0803 25dop H5 3355 3.553 4.498 4.270 0.7237 1.3423 -0.4587 25dop H6 3356 3.469 4.647 4.240 3.5075 -0.2584 -0.2825 25dop C3 3357 3.429 4.549 4.433 0.1378 -0.0434 -0.3023 25dop H3 3358 3.503 4.607 4.488 -0.7434 -1.8058 3.0327 25dop H4 3359 3.328 4.589 4.443 -1.5820 -3.3567 -2.4457 25dop C2 3360 3.430 4.404 4.493 0.0490 0.3915 -0.6340 25dop H1 3361 3.331 4.360 4.474 -0.9861 0.8888 2.9273 25dop H2 3362 3.516 4.358 4.443 -0.1577 0.4075 -1.0064 25dop C1 3363 3.455 4.417 4.645 -0.1016 0.5767 0.7215 25dop O1 3364 3.560 4.401 4.698 -0.0523 0.0637 -0.2780 25dop O7 3365 3.339 4.423 4.709 0.1582 0.6170 -0.3326 25dop C26 3366 3.327 4.443 4.846 0.1192 0.2928 -0.0758 25dop H50 3367 3.399 4.517 4.882 0.9031 -0.8509 0.7620 25dop H51 3368 3.226 4.479 4.867 -0.6497 -0.2465 -2.5957 25dop C25 3369 3.356 4.311 4.912 -0.0812 0.5667 -0.0024 25dop C24 3370 3.305 4.316 5.055 -0.5276 -0.4730 -0.3419 25dop O4 3371 3.366 4.218 5.130 -0.4051 0.0293 -0.0577 25dop P1 3372 3.311 4.176 5.278 0.2090 0.1922 0.4165 25dop O2 3373 3.163 4.161 5.296 -0.8447 -0.2420 0.4377 25dop O3 3374 3.365 4.043 5.309 0.3035 0.1721 -0.6800 25dop O5 3375 3.383 4.277 5.373 -0.5199 -0.3223 -0.1261 25dop C23 3376 3.516 4.260 5.434 0.9713 0.2708 -0.9952 25dop C19 3377 3.556 4.385 5.519 0.8750 -0.7534 -0.0138 25dop N1 3378 3.502 4.392 5.662 0.0285 0.3879 -0.0637 25dop C20 3379 3.357 4.353 5.677 0.0225 -0.2904 -0.8202 25dop H36 3380 3.295 4.388 5.594 -0.7298 -2.6956 -1.3511 25dop H37 3381 3.318 4.394 5.770 1.9240 -0.7863 0.2661 25dop H38 3382 3.355 4.244 5.679 1.6335 -0.3490 -0.9401 25dop C21 3383 3.530 4.538 5.703 0.0039 0.3984 0.3891 25dop H39 3384 3.466 4.565 5.787 -2.3341 -3.1393 -0.0441 25dop H40 3385 3.518 4.604 5.617 -0.7850 -0.2031 0.0229 25dop H41 3386 3.635 4.542 5.734 -0.2074 3.0587 1.0030 25dop C22 3387 3.569 4.309 5.759 0.2359 1.2484 -0.9584 25dop H42 3388 3.518 4.330 5.853 -1.4535 -3.3092 -0.6127 25dop H43 3389 3.674 4.339 5.762 0.3782 0.9851 -2.3816 25dop H44 3390 3.555 4.210 5.716 1.3974 0.7341 -0.1726 25dop H34 3391 3.664 4.399 5.515 0.5769 2.4197 0.2511 25dop H35 3392 3.507 4.467 5.466 -0.5487 -0.4358 1.6778 25dop H45 3393 3.523 4.179 5.508 -0.0622 2.0342 1.1225 25dop H46 3394 3.591 4.243 5.356 0.6410 -0.5360 -1.1475 25dop H47 3395 3.199 4.307 5.082 0.1934 0.1247 3.3298 25dop H48 3396 3.338 4.408 5.103 2.0572 -0.8969 -1.1492 25dop H49 3397 3.463 4.286 4.915 -0.1903 0.1676 1.3664 25dop O6 3398 3.305 4.190 4.841 0.3078 -0.0165 0.3369 25dop C27 3399 3.174 4.177 4.804 0.1432 -0.1462 -0.4818 25dop O8 3400 3.094 4.260 4.844 -0.1974 0.0818 0.5674 25dop C28 3401 3.148 4.070 4.709 0.4623 0.7555 0.7899 25dop H52 3402 3.039 4.061 4.697 0.6374 0.3493 -0.6869 25dop H53 3403 3.181 3.979 4.759 0.3531 1.2997 1.8828 25dop C29 3404 3.215 4.089 4.575 -0.8333 -0.1197 0.4985 25dop H54 3405 3.323 4.104 4.578 -0.7389 0.2887 -2.1911 25dop H55 3406 3.188 4.188 4.536 -0.0246 -0.7017 -1.7221 25dop C30 3407 3.173 3.978 4.471 0.0341 -0.4276 -0.2928 25dop H56 3408 3.065 3.965 4.482 -0.6533 1.3596 -3.5782 25dop H57 3409 3.225 3.882 4.476 1.6142 0.4525 1.3568 25dop C31 3410 3.183 4.027 4.326 0.0544 0.6144 -0.2399 25dop H58 3411 3.289 4.036 4.303 -0.2584 3.7651 -0.8647 25dop H59 3412 3.138 4.127 4.323 3.2363 2.1596 -0.1848 25dop C32 3413 3.125 3.935 4.223 0.4181 -0.2728 -0.2155 25dop H60 3414 3.018 3.935 4.245 0.9577 -3.5936 3.3822 25dop H61 3415 3.160 3.832 4.228 -1.7815 -1.0307 2.7902 25dop C33 3416 3.154 3.991 4.075 0.7962 -0.2524 0.4511 25dop H62 3417 3.261 4.006 4.058 0.3443 0.7920 -1.8485 25dop H63 3418 3.103 4.087 4.065 1.8663 0.0787 -3.5787 25dop C34 3419 3.101 3.883 3.974 0.3843 -0.1328 -0.0851 25dop H64 3420 2.992 3.877 3.969 0.3856 -1.1573 0.8841 25dop H65 3421 3.133 3.786 4.012 -0.0561 -0.4082 -0.4132 25dop C35 3422 3.160 3.913 3.841 0.8888 0.6889 0.4431 25dop H66 3423 3.098 3.954 3.762 0.5586 -1.9273 -0.7671 25dop C36 3424 3.273 3.854 3.793 0.4786 -0.0417 -0.6630 25dop H67 3425 3.295 3.869 3.688 2.2491 2.4235 -0.0075 25dop C37 3426 3.367 3.765 3.873 -0.7442 -0.1991 0.3039 25dop H68 3427 3.363 3.788 3.980 -2.2224 2.5586 -0.2658 25dop H69 3428 3.469 3.787 3.840 -1.4250 0.3467 -1.5719 25dop C38 3429 3.326 3.617 3.869 0.4011 0.5385 0.9743 25dop H70 3430 3.218 3.605 3.884 0.6106 -1.7937 1.0110 25dop H71 3431 3.372 3.560 3.949 0.5727 -1.3396 -0.3930 25dop C39 3432 3.368 3.553 3.731 0.2718 -0.6546 0.3693 25dop H72 3433 3.473 3.580 3.713 -0.6139 1.5047 -2.1050 25dop H73 3434 3.308 3.607 3.658 1.6432 1.7256 0.8988 25dop C40 3435 3.352 3.398 3.730 0.0265 -1.0071 -0.1864 25dop H74 3436 3.248 3.372 3.712 0.1636 -2.4650 0.9282 25dop H75 3437 3.376 3.349 3.825 0.4872 -0.4104 0.0147 25dop C41 3438 3.446 3.344 3.624 0.0839 0.0719 -0.0337 25dop H76 3439 3.548 3.381 3.632 0.1543 -0.3710 1.3120 25dop H77 3440 3.406 3.366 3.525 -0.9594 -3.2884 -0.5033 25dop C42 3441 3.469 3.187 3.638 -0.1255 -0.0169 0.5071 25dop H78 3442 3.497 3.168 3.742 0.3575 2.9213 1.0051 25dop H79 3443 3.543 3.148 3.568 -1.5180 1.9263 -2.2082 25dop C43 3444 3.336 3.114 3.618 -0.1265 -0.1894 -0.1516 25dop H80 3445 3.254 3.160 3.673 0.4542 1.7118 -0.7864 25dop H81 3446 3.351 3.009 3.645 0.2781 -0.4017 -1.1611 25dop C44 3447 3.288 3.113 3.468 0.5497 -0.0701 0.4503 25dop H82 3448 3.361 3.086 3.391 1.1973 2.2061 0.1745 25dop H83 3449 3.246 3.212 3.447 -1.1926 -0.7516 0.5704 25dop H84 3450 3.195 3.055 3.469 -0.0424 0.8476 0.3356 26dop C18 3451 4.366 3.781 4.651 0.0134 -0.2780 0.6902 26dop H31 3452 4.463 3.737 4.675 0.5493 -0.7539 -1.9979 26dop H32 3453 4.359 3.888 4.673 -2.7325 0.4168 -2.6884 26dop H33 3454 4.354 3.777 4.542 2.5527 -0.8645 0.3831 26dop C17 3455 4.245 3.702 4.725 -0.4842 -0.3266 0.1607 26dop H29 3456 4.233 3.597 4.696 -0.8466 -0.9906 2.5246 26dop H30 3457 4.253 3.713 4.833 -2.2573 1.3608 0.1688 26dop C16 3458 4.106 3.767 4.678 -0.0391 -0.6294 0.1242 26dop H27 3459 4.103 3.872 4.707 -0.6714 -0.7251 0.4232 26dop H28 3460 4.091 3.766 4.570 -0.0527 -0.5330 0.1235 26dop C15 3461 3.979 3.698 4.734 0.1129 0.4008 0.3204 26dop H25 3462 3.981 3.596 4.697 -2.1596 0.8255 -1.1835 26dop H26 3463 3.989 3.686 4.842 -1.2741 -1.1982 0.3066 26dop C14 3464 3.847 3.781 4.704 -0.6323 0.4432 -0.7148 26dop H23 3465 3.769 3.722 4.753 -0.8502 0.3023 -1.2183 26dop H24 3466 3.855 3.875 4.758 -0.2006 1.4250 -2.4264 26dop C13 3467 3.807 3.787 4.559 0.2882 -0.3456 -0.1609 26dop H21 3468 3.864 3.855 4.495 0.0190 0.7176 0.6914 26dop H22 3469 3.812 3.688 4.514 -0.6359 -0.2079 -0.5898 26dop C12 3470 3.657 3.823 4.526 0.0597 -0.0397 -0.7489 26dop H19 3471 3.624 3.800 4.424 1.2432 -0.4193 -1.0612 26dop H20 3472 3.588 3.777 4.596 1.0532 -0.0222 0.2611 26dop C11 3473 3.643 3.979 4.544 0.3463 0.4339 -0.0136 26dop H17 3474 3.537 3.997 4.565 0.1396 -2.4629 2.1062 26dop H18 3475 3.690 3.998 4.641 -0.9049 3.0564 0.1595 26dop C10 3476 3.698 4.057 4.430 0.1587 0.0474 -0.2399 26dop H16 3477 3.664 4.014 4.336 -2.9631 -1.2906 1.3454 26dop C9 3478 3.788 4.152 4.430 -0.2145 0.2029 0.2897 26dop H15 3479 3.835 4.188 4.339 -0.5106 0.6680 0.3180 26dop C8 3480 3.859 4.208 4.554 -0.2466 0.3221 1.3027 26dop H13 3481 3.844 4.316 4.559 -0.0657 0.3541 1.1389 26dop H14 3482 3.822 4.167 4.648 -1.4454 -1.1637 0.2327 26dop C7 3483 4.006 4.177 4.544 -0.2263 -0.4392 0.4473 26dop H11 3484 4.015 4.070 4.563 -0.6285 -0.4296 0.6988 26dop H12 3485 4.046 4.196 4.444 -0.4923 -2.4226 -0.0825 26dop C6 3486 4.081 4.269 4.647 -0.1340 -0.1650 -0.7391 26dop H9 3487 4.061 4.375 4.631 -0.4509 -0.5183 -3.0386 26dop H10 3488 4.056 4.252 4.752 -1.4362 0.7896 -0.8698 26dop C5 3489 4.237 4.247 4.630 0.7901 -0.3867 -0.0849 26dop H7 3490 4.262 4.144 4.654 0.5748 -0.3834 0.1526 26dop H8 3491 4.263 4.261 4.525 0.4389 2.4157 0.1247 26dop C4 3492 4.318 4.340 4.720 -0.2551 -0.2999 -0.5212 26dop H5 3493 4.286 4.442 4.699 1.0655 0.1023 -0.6423 26dop H6 3494 4.292 4.318 4.823 1.3323 -0.3567 -0.1080 26dop C3 3495 4.470 4.319 4.702 0.3376 -0.6969 -0.3965 26dop H3 3496 4.506 4.224 4.743 1.1742 1.2112 3.7944 26dop H4 3497 4.488 4.334 4.595 2.5821 -0.0494 0.0298 26dop C2 3498 4.562 4.420 4.762 0.1521 0.6502 -0.1993 26dop H1 3499 4.666 4.395 4.738 -0.0873 -1.5233 0.7400 26dop H2 3500 4.529 4.522 4.741 -0.8099 0.8938 2.1877 26dop C1 3501 4.552 4.412 4.914 -0.4127 0.0303 0.1202 26dop O1 3502 4.593 4.310 4.972 0.0725 -0.8018 -0.0098 26dop O7 3503 4.503 4.530 4.971 0.4010 0.6053 -0.1938 26dop C26 3504 4.493 4.546 5.118 0.0937 -0.2456 0.2499 26dop H50 3505 4.452 4.646 5.135 1.9026 0.6168 -0.1693 26dop H51 3506 4.430 4.470 5.164 0.2723 -0.9184 -0.5872 26dop C25 3507 4.633 4.540 5.179 0.2534 0.5589 0.3169 26dop C24 3508 4.623 4.557 5.334 0.1731 -0.5314 0.7312 26dop O4 3509 4.582 4.690 5.371 0.0949 -0.2379 0.0374 26dop P1 3510 4.553 4.742 5.516 -0.0153 0.1910 0.3390 26dop O2 3511 4.464 4.857 5.511 0.1366 0.2754 0.2747 26dop O3 3512 4.502 4.623 5.585 0.6585 0.2437 -0.3650 26dop O5 3513 4.701 4.797 5.562 0.9665 0.0474 0.3698 26dop C23 3514 4.747 4.775 5.695 -0.0143 0.5987 0.6819 26dop C19 3515 4.888 4.829 5.719 0.4561 -0.2284 0.5946 26dop N1 3516 5.002 4.760 5.646 -0.8419 -0.2232 -0.0162 26dop C20 3517 5.127 4.792 5.716 -0.7610 0.0217 -0.4275 26dop H36 3518 5.160 4.887 5.673 -0.2320 0.0520 0.0317 26dop H37 3519 5.200 4.712 5.700 0.0913 0.6347 0.2489 26dop H38 3520 5.117 4.799 5.824 1.5149 0.7796 -0.2007 26dop C21 3521 5.008 4.813 5.499 -0.7334 0.6223 0.1979 26dop H39 3522 5.071 4.750 5.436 -2.9962 -1.1177 -0.4315 26dop H40 3523 5.049 4.913 5.519 -1.7045 0.5906 2.6903 26dop H41 3524 4.909 4.817 5.453 -0.6835 1.8992 0.1411 26dop C22 3525 4.990 4.611 5.637 -0.4950 -0.1988 0.2463 26dop H42 3526 5.066 4.577 5.567 -3.1714 -0.9303 -2.4917 26dop H43 3527 4.889 4.597 5.599 -0.6371 0.5460 0.3262 26dop H44 3528 4.992 4.582 5.742 -0.3526 -0.3538 0.2017 26dop H34 3529 4.901 4.935 5.695 3.5150 -0.6142 0.2675 26dop H35 3530 4.897 4.832 5.828 -2.1675 2.0571 0.8950 26dop H45 3531 4.681 4.827 5.764 0.4594 -0.4106 1.9371 26dop H46 3532 4.744 4.667 5.708 0.8337 0.5662 0.6893 26dop H47 3533 4.543 4.498 5.379 -0.6285 1.0707 1.4677 26dop H48 3534 4.723 4.535 5.372 0.0589 -3.3584 -0.3233 26dop H49 3535 4.691 4.452 5.149 1.4229 1.0617 1.0681 26dop O6 3536 4.703 4.655 5.132 0.0248 -0.3848 -0.8273 26dop C27 3537 4.791 4.647 5.025 0.1922 -0.1957 0.0789 26dop O8 3538 4.824 4.541 4.976 0.4702 0.2115 -0.4520 26dop C28 3539 4.816 4.782 4.963 -0.8669 0.4847 -0.6974 26dop H52 3540 4.925 4.779 4.954 -0.8316 2.2519 -1.4882 26dop H53 3541 4.787 4.862 5.032 0.5069 -0.5460 1.1628 26dop C29 3542 4.750 4.786 4.821 -0.0141 -0.4416 -0.4754 26dop H54 3543 4.647 4.752 4.826 -0.0398 -0.4261 -0.8779 26dop H55 3544 4.799 4.718 4.751 -0.0687 0.5212 -1.4842 26dop C30 3545 4.742 4.926 4.757 -0.4332 0.0491 -0.0799 26dop H56 3546 4.678 4.986 4.822 1.2383 1.5671 0.2611 26dop H57 3547 4.697 4.917 4.658 1.1036 -1.9746 -0.6676 26dop C31 3548 4.883 4.983 4.726 0.1237 -0.0057 0.3152 26dop H58 3549 4.941 4.913 4.666 0.8218 1.5330 -0.8671 26dop H59 3550 4.950 4.997 4.810 0.9148 1.6749 -0.5465 26dop C32 3551 4.865 5.113 4.640 1.1330 -0.0045 0.1366 26dop H60 3552 4.809 5.096 4.548 1.0331 -0.1261 0.2193 26dop H61 3553 4.968 5.135 4.611 1.2948 -0.0837 0.6480 26dop C33 3554 4.801 5.230 4.719 0.2906 -0.0525 0.4470 26dop H62 3555 4.855 5.229 4.815 1.9593 -0.7064 -0.4504 26dop H63 3556 4.694 5.210 4.727 0.4060 -0.0744 2.6977 26dop C34 3557 4.833 5.357 4.652 -0.3412 -0.1299 -0.8535 26dop H64 3558 4.789 5.361 4.552 -1.6947 0.2761 -0.2596 26dop H65 3559 4.943 5.358 4.649 -0.2816 -1.4915 0.2873 26dop C35 3560 4.776 5.465 4.736 0.4156 0.8109 -1.0436 26dop H66 3561 4.837 5.491 4.822 0.6926 -1.7262 -0.3974 26dop C36 3562 4.646 5.510 4.744 0.4652 0.0279 -0.4981 26dop H67 3563 4.622 5.579 4.825 -1.6277 -1.0047 -0.1760 26dop C37 3564 4.527 5.464 4.654 -0.2928 0.9964 -0.7527 26dop H68 3565 4.555 5.436 4.553 0.2143 1.2949 -0.7002 26dop H69 3566 4.468 5.555 4.646 0.5491 1.5357 -0.9210 26dop C38 3567 4.425 5.373 4.730 -0.8161 -0.4761 0.3023 26dop H70 3568 4.363 5.426 4.803 -1.8072 -1.7323 0.4249 26dop H71 3569 4.473 5.287 4.779 -2.1675 -0.8585 1.0240 26dop C39 3570 4.314 5.318 4.639 -0.5779 -0.3533 0.7527 26dop H72 3571 4.354 5.275 4.548 -0.0300 2.2991 -0.3576 26dop H73 3572 4.250 5.402 4.608 3.2577 2.1112 -1.2720 26dop C40 3573 4.226 5.215 4.707 0.3452 0.0436 -0.3226 26dop H74 3574 4.216 5.245 4.812 -1.2774 -1.0130 -0.1245 26dop H75 3575 4.280 5.122 4.721 2.6178 1.4374 0.8931 26dop C41 3576 4.085 5.211 4.626 -0.3643 -0.2165 0.0253 26dop H76 3577 4.107 5.172 4.526 -0.2489 1.0839 -0.4849 26dop H77 3578 4.041 5.311 4.616 0.5681 0.3448 1.2541 26dop C42 3579 3.990 5.111 4.690 -0.0094 -0.1988 0.0253 26dop H78 3580 3.989 5.128 4.798 -1.4579 -1.9128 0.3333 26dop H79 3581 4.015 5.008 4.663 -1.1184 -0.6189 0.5312 26dop C43 3582 3.848 5.128 4.629 -0.6545 0.4017 -0.0489 26dop H80 3583 3.828 5.234 4.645 2.2064 0.9322 0.6571 26dop H81 3584 3.773 5.065 4.676 -0.7484 0.2360 -0.4163 26dop C44 3585 3.845 5.098 4.481 0.2871 -0.4573 -0.2072 26dop H82 3586 3.869 4.993 4.461 2.3655 -0.2265 0.8402 26dop H83 3587 3.915 5.156 4.420 -0.1627 0.5174 0.1898 26dop H84 3588 3.745 5.118 4.443 -0.6493 -0.7958 1.9383 27dop C18 3589 1.662 3.194 4.293 -0.0921 0.0644 0.1967 27dop H31 3590 1.728 3.109 4.279 -1.0876 -0.2441 -3.7174 27dop H32 3591 1.593 3.176 4.377 -0.5761 -1.3658 -0.4683 27dop H33 3592 1.714 3.289 4.298 2.5246 -1.2258 -0.6614 27dop C17 3593 1.591 3.207 4.159 -0.2257 0.1674 -0.2511 27dop H29 3594 1.601 3.113 4.105 -1.2370 -0.4953 0.6771 27dop H30 3595 1.484 3.192 4.172 0.1557 -0.8608 2.2690 27dop C16 3596 1.638 3.329 4.074 0.4925 -0.0393 0.0825 27dop H27 3597 1.747 3.333 4.085 0.6197 0.0877 -1.1044 27dop H28 3598 1.615 3.311 3.969 1.2335 -3.1337 0.3612 27dop C15 3599 1.587 3.459 4.123 0.0255 -0.3222 0.8943 27dop H25 3600 1.620 3.491 4.222 4.8086 0.1558 -0.6046 27dop H26 3601 1.634 3.531 4.056 -1.2353 1.0219 1.4005 27dop C14 3602 1.433 3.476 4.103 -0.2171 0.2583 1.0023 27dop H23 3603 1.409 3.467 3.997 -0.2608 1.0058 0.9432 27dop H24 3604 1.375 3.397 4.153 -0.2566 -0.0857 0.4177 27dop C13 3605 1.373 3.611 4.134 0.4588 0.4644 -0.6225 27dop H21 3606 1.396 3.620 4.240 -0.2584 -0.3064 -0.3843 27dop H22 3607 1.419 3.698 4.088 1.0720 -0.0397 -0.9782 27dop C12 3608 1.220 3.610 4.116 -1.4439 0.3055 -0.8066 27dop H19 3609 1.208 3.561 4.020 2.1388 -1.4322 -0.5355 27dop H20 3610 1.170 3.540 4.182 0.4577 0.2550 0.6511 27dop C11 3611 1.165 3.751 4.136 -0.0861 -0.0567 0.8664 27dop H17 3612 1.195 3.795 4.231 -2.0561 0.0808 1.4613 27dop H18 3613 1.208 3.818 4.061 -1.2944 0.0145 0.2086 27dop C10 3614 1.013 3.750 4.120 -0.4081 0.4048 0.1338 27dop H16 3615 0.971 3.696 4.035 -0.2177 0.6169 -0.0963 27dop C9 3616 0.929 3.801 4.205 0.1339 0.1366 -0.8125 27dop H15 3617 0.822 3.790 4.191 0.0015 0.5938 -0.2129 27dop C8 3618 0.962 3.869 4.338 -0.3114 -0.5972 0.1218 27dop H13 3619 1.032 3.806 4.392 -1.1466 1.6544 4.2155 27dop H14 3620 1.011 3.964 4.315 0.8414 -1.0583 0.5779 27dop C7 3621 0.840 3.888 4.424 0.1470 -0.1135 -0.2451 27dop H11 3622 0.765 3.959 4.390 -0.0295 0.5254 1.3893 27dop H12 3623 0.791 3.791 4.436 1.0641 -0.4008 1.5757 27dop C6 3624 0.896 3.931 4.568 0.4164 0.6206 0.1304 27dop H9 3625 0.954 3.851 4.614 -1.6691 -0.7347 0.5248 27dop H10 3626 0.964 4.013 4.543 -0.5662 0.2561 -4.7603 27dop C5 3627 0.792 3.968 4.666 -0.5349 0.1976 0.4525 27dop H7 3628 0.754 4.063 4.630 0.5879 0.2000 -0.8008 27dop H8 3629 0.713 3.892 4.666 0.0672 -0.4960 -1.5295 27dop C4 3630 0.856 3.989 4.803 -0.3010 -0.1266 -0.1032 27dop H5 3631 0.921 3.905 4.831 1.0778 1.2834 1.1191 27dop H6 3632 0.920 4.077 4.791 0.0024 -0.0937 1.5061 27dop C3 3633 0.753 4.030 4.914 0.3661 0.0019 0.8209 27dop H3 3634 0.687 4.106 4.871 0.2373 -1.2965 -1.4391 27dop H4 3635 0.689 3.949 4.950 0.1269 0.3284 1.1399 27dop C2 3636 0.829 4.076 5.042 -0.5380 0.2465 -0.0951 27dop H1 3637 0.886 3.992 5.081 -1.9712 -1.9442 -2.4159 27dop H2 3638 0.889 4.165 5.021 -2.0434 1.1635 -0.6955 27dop C1 3639 0.721 4.110 5.139 0.2914 1.2596 -0.3035 27dop O1 3640 0.652 4.018 5.191 0.4776 0.0081 -0.3362 27dop O7 3641 0.690 4.239 5.147 0.0692 -0.4921 -0.3822 27dop C26 3642 0.585 4.279 5.234 0.6431 -0.2344 0.2360 27dop H50 3643 0.489 4.231 5.214 0.3552 0.8535 -1.1373 27dop H51 3644 0.630 4.244 5.328 3.4559 -0.8743 -1.2066 27dop C25 3645 0.560 4.430 5.223 0.3295 0.3357 0.4323 27dop C24 3646 0.475 4.488 5.336 -0.1847 -0.4492 0.7851 27dop O4 3647 0.349 4.409 5.346 -0.1468 -1.0467 -0.5190 27dop P1 3648 0.253 4.443 5.464 0.2207 0.2694 0.1135 27dop O2 3649 0.250 4.580 5.516 0.2842 -0.2174 -0.3781 27dop O3 3650 0.118 4.433 5.402 -0.4025 -0.3548 -0.5898 27dop O5 3651 0.291 4.353 5.590 -0.1411 0.4704 -1.1969 27dop C23 3652 0.337 4.216 5.568 0.1676 -0.6380 -0.6843 27dop C19 3653 0.397 4.147 5.694 -0.0836 -0.0224 0.4058 27dop N1 3654 0.468 4.009 5.665 0.0010 0.1411 -0.7470 27dop C20 3655 0.500 3.941 5.797 0.5625 0.2599 0.1836 27dop H36 3656 0.515 3.833 5.792 2.5573 0.5339 -1.6239 27dop H37 3657 0.425 3.977 5.868 2.2863 2.4483 1.0436 27dop H38 3658 0.586 3.996 5.836 0.9676 -0.5461 0.4523 27dop C21 3659 0.602 4.028 5.595 -1.0744 -0.3722 0.1576 27dop H39 3660 0.654 3.932 5.588 -1.8519 -0.6651 -2.5442 27dop H40 3661 0.663 4.104 5.644 -3.1149 1.2901 0.2635 27dop H41 3662 0.586 4.052 5.490 0.8697 -3.7258 -1.0686 27dop C22 3663 0.383 3.927 5.563 0.1634 -0.6127 -0.4778 27dop H42 3664 0.287 3.898 5.605 -0.0284 -1.0616 -1.2150 27dop H43 3665 0.448 3.842 5.540 0.6316 -0.1347 -0.9573 27dop H44 3666 0.369 3.991 5.475 0.8790 0.1986 -0.0262 27dop H34 3667 0.482 4.206 5.729 0.8476 -1.0493 -0.0932 27dop H35 3668 0.325 4.127 5.773 -0.9526 -1.6108 -0.7384 27dop H45 3669 0.255 4.161 5.521 0.1937 -0.4385 -0.9680 27dop H46 3670 0.419 4.211 5.496 2.1900 -0.3154 1.4849 27dop H47 3671 0.537 4.493 5.426 1.5505 2.1749 -0.4258 27dop H48 3672 0.465 4.591 5.301 0.1673 -0.7832 -0.3545 27dop H49 3673 0.657 4.481 5.216 0.7494 -0.6135 -2.8191 27dop O6 3674 0.490 4.431 5.095 0.2452 0.5369 0.2327 27dop C27 3675 0.459 4.557 5.050 0.2675 -0.1776 0.4368 27dop O8 3676 0.508 4.661 5.091 -0.1011 -1.1320 0.2260 27dop C28 3677 0.366 4.556 4.931 -0.1465 -0.0985 -0.4132 27dop H52 3678 0.310 4.462 4.928 -0.8023 0.2446 0.6044 27dop H53 3679 0.425 4.569 4.840 -3.3050 0.0014 -2.6152 27dop C29 3680 0.258 4.664 4.933 -0.3290 -0.5717 -0.5996 27dop H54 3681 0.308 4.759 4.954 0.7036 -0.7522 -2.0268 27dop H55 3682 0.197 4.666 5.023 0.1052 0.8013 -0.3173 27dop C30 3683 0.186 4.667 4.804 0.1633 0.3486 0.2766 27dop H56 3684 0.253 4.686 4.720 -0.1054 -0.7107 -0.1977 27dop H57 3685 0.112 4.747 4.814 -1.6319 -1.4417 2.1448 27dop C31 3686 0.109 4.540 4.761 0.6926 0.2863 -0.1972 27dop H58 3687 0.045 4.515 4.845 1.7453 1.3256 0.9525 27dop H59 3688 0.171 4.450 4.757 -0.6857 -0.7195 0.4842 27dop C32 3689 0.035 4.564 4.626 0.3900 -0.2942 -0.0198 27dop H60 3690 0.107 4.569 4.545 -0.7194 -2.0480 -1.1835 27dop H61 3691 -0.024 4.655 4.627 0.4716 -0.1850 2.7616 27dop C33 3692 -0.069 4.444 4.613 0.2760 -0.2508 0.2124 27dop H62 3693 -0.143 4.442 4.693 -0.1792 0.9239 -0.1540 27dop H63 3694 -0.020 4.347 4.624 -1.6260 -1.3125 -0.2389 27dop C34 3695 -0.157 4.454 4.480 -0.3481 0.5128 0.0315 27dop H64 3696 -0.093 4.479 4.395 -2.0369 -0.3970 -1.5728 27dop H65 3697 -0.233 4.532 4.480 0.3292 1.3731 -3.7417 27dop C35 3698 -0.230 4.326 4.460 -0.2180 -0.0730 0.2363 27dop H66 3699 -0.324 4.313 4.513 -2.3665 4.2069 -1.9681 27dop C36 3700 -0.203 4.236 4.365 0.0575 0.0784 0.2868 27dop H67 3701 -0.268 4.149 4.360 2.6694 -2.0051 0.5281 27dop C37 3702 -0.085 4.225 4.279 -0.6103 -0.2205 -0.1206 27dop H68 3703 -0.031 4.140 4.323 0.9141 0.2046 -1.0629 27dop H69 3704 -0.017 4.310 4.283 -0.6019 -0.1788 -0.9248 27dop C38 3705 -0.118 4.204 4.129 0.1616 0.0827 -0.0405 27dop H70 3706 -0.196 4.269 4.089 -0.1211 -1.0991 -1.4749 27dop H71 3707 -0.157 4.103 4.120 0.9370 -0.2534 0.2615 27dop C39 3708 0.016 4.211 4.039 0.2088 -0.6199 0.2811 27dop H72 3709 -0.002 4.183 3.935 -1.7996 -0.4642 0.5563 27dop H73 3710 0.072 4.126 4.077 0.9317 -0.6399 -0.7725 27dop C40 3711 0.099 4.342 4.037 0.5964 0.0687 0.1898 27dop H74 3712 0.178 4.328 3.963 0.4634 -1.3094 0.2856 27dop H75 3713 0.142 4.356 4.137 2.0382 0.4716 -0.4528 27dop C41 3714 0.012 4.463 3.998 0.6931 0.0045 -0.3257 27dop H76 3715 0.067 4.557 4.002 -0.9089 1.0717 -1.7273 27dop H77 3716 -0.078 4.471 4.059 -1.3915 -0.1788 -3.1571 27dop C42 3717 -0.045 4.457 3.855 0.2415 0.3486 -0.0328 27dop H78 3718 -0.123 4.382 3.842 -1.2706 2.1641 -2.0579 27dop H79 3719 0.038 4.451 3.784 0.4876 -0.5865 0.3153 27dop C43 3720 -0.126 4.583 3.811 -0.7365 0.2518 0.1065 27dop H80 3721 -0.071 4.673 3.839 0.1431 -0.0372 -0.6348 27dop H81 3722 -0.215 4.587 3.874 -1.1138 5.4862 -0.3209 27dop C44 3723 -0.164 4.578 3.661 -0.1020 0.5345 0.2130 27dop H82 3724 -0.244 4.506 3.645 -0.2741 0.4306 1.4133 27dop H83 3725 -0.082 4.541 3.599 -1.2889 -2.6724 0.3541 27dop H84 3726 -0.198 4.677 3.632 0.3991 0.9952 1.1483 28dop C18 3727 1.258 4.556 3.447 -0.0376 0.8686 0.3233 28dop H31 3728 1.320 4.608 3.375 -1.3640 -1.1935 -2.4850 28dop H32 3729 1.161 4.605 3.437 -0.0780 0.2859 -3.6440 28dop H33 3730 1.244 4.452 3.415 -0.1749 0.6514 1.0501 28dop C17 3731 1.315 4.543 3.585 -1.4967 0.1574 -0.3181 28dop H29 3732 1.242 4.504 3.656 -1.4585 1.1334 0.2766 28dop H30 3733 1.400 4.474 3.594 -2.0379 -0.2484 2.7580 28dop C16 3734 1.353 4.677 3.645 0.4668 -0.2558 0.6253 28dop H27 3735 1.417 4.720 3.567 0.6630 -2.2125 -0.3704 28dop H28 3736 1.265 4.741 3.638 1.0262 0.4101 -0.6915 28dop C15 3737 1.403 4.682 3.789 -0.0988 -0.1657 -0.0169 28dop H25 3738 1.336 4.624 3.854 2.1488 -2.7866 0.1402 28dop H26 3739 1.500 4.636 3.809 -0.2003 -0.1578 0.5013 28dop C14 3740 1.398 4.823 3.847 -0.0256 -0.0288 -0.5870 28dop H23 3741 1.479 4.875 3.796 0.2177 2.2225 1.8461 28dop H24 3742 1.301 4.871 3.829 -2.0818 -2.5682 2.5712 28dop C13 3743 1.434 4.837 3.998 0.4358 0.2122 -0.5002 28dop H21 3744 1.508 4.764 4.032 0.4021 0.1984 -0.4585 28dop H22 3745 1.463 4.940 4.020 -2.6259 1.2193 -0.6831 28dop C12 3746 1.314 4.810 4.084 -0.7737 -0.3576 0.0007 28dop H19 3747 1.234 4.880 4.059 -2.5978 -1.9333 1.1396 28dop H20 3748 1.279 4.706 4.077 2.6459 -1.7591 1.3912 28dop C11 3749 1.354 4.820 4.231 0.2823 -0.0772 -0.7248 28dop H17 3750 1.416 4.734 4.256 0.2718 0.1330 0.0586 28dop H18 3751 1.412 4.908 4.261 -0.0826 0.1202 -0.5994 28dop C10 3752 1.230 4.820 4.322 -0.1821 0.1941 0.6671 28dop H16 3753 1.173 4.912 4.329 -1.7836 -0.5560 -1.5669 28dop C9 3754 1.193 4.713 4.386 0.4717 0.0288 -0.5295 28dop H15 3755 1.104 4.730 4.445 -1.1312 -0.8981 -2.5647 28dop C8 3756 1.251 4.577 4.385 -0.6000 0.3772 0.8829 28dop H13 3757 1.171 4.504 4.404 -1.1828 1.0152 0.9313 28dop H14 3758 1.280 4.543 4.285 -0.6545 0.0584 0.9742 28dop C7 3759 1.370 4.567 4.492 -0.0180 0.5410 -0.0851 28dop H11 3760 1.441 4.496 4.449 -1.3038 -0.5016 -0.5710 28dop H12 3761 1.423 4.662 4.495 0.9004 0.0501 2.2235 28dop C6 3762 1.310 4.533 4.628 0.0601 0.0830 -0.1297 28dop H9 3763 1.248 4.609 4.674 1.2998 0.2930 1.2822 28dop H10 3764 1.242 4.449 4.613 0.2658 -0.1519 0.2427 28dop C5 3765 1.430 4.494 4.723 0.4737 -0.7691 -0.8430 28dop H7 3766 1.499 4.424 4.677 -0.7851 -0.7017 -2.9559 28dop H8 3767 1.490 4.582 4.748 0.6566 -1.0955 -0.0870 28dop C4 3768 1.375 4.430 4.854 -0.1900 0.0663 -0.2673 28dop H5 3769 1.293 4.493 4.887 -0.8020 -1.0812 0.4673 28dop H6 3770 1.325 4.334 4.838 0.2775 -0.1447 -0.4876 28dop C3 3771 1.489 4.397 4.950 -0.0580 0.2048 -0.5395 28dop H3 3772 1.438 4.331 5.020 -0.1577 0.0186 -0.7839 28dop H4 3773 1.570 4.343 4.900 1.1221 -0.3350 1.8432 28dop C2 3774 1.551 4.516 5.016 0.5073 -0.1044 0.1988 28dop H1 3775 1.586 4.590 4.943 0.7198 0.3257 0.7260 28dop H2 3776 1.479 4.562 5.084 -1.4004 -1.3418 -0.8931 28dop C1 3777 1.668 4.473 5.105 0.0870 -0.2692 0.9434 28dop O1 3778 1.657 4.447 5.226 0.0291 0.8705 -0.1102 28dop O7 3779 1.786 4.465 5.038 -0.7398 -0.1686 -0.0343 28dop C26 3780 1.900 4.404 5.103 -0.4528 -0.6013 -0.1256 28dop H50 3781 1.993 4.428 5.051 -0.2602 -0.6669 0.1876 28dop H51 3782 1.914 4.446 5.202 1.8550 -0.9940 -0.2429 28dop C25 3783 1.883 4.253 5.123 -0.6424 0.2105 -0.8094 28dop C24 3784 1.959 4.186 5.247 -0.1874 -0.0415 0.2441 28dop O4 3785 1.900 4.066 5.285 0.0664 -0.1898 0.7949 28dop P1 3786 1.955 3.979 5.406 -0.4306 -0.0648 0.0358 28dop O2 3787 2.086 4.033 5.456 0.4871 0.1283 0.1528 28dop O3 3788 1.872 3.988 5.530 0.2086 0.1712 0.2985 28dop O5 3789 1.963 3.836 5.340 -0.0439 0.3746 -0.8028 28dop C23 3790 2.068 3.744 5.371 0.3512 0.6869 0.1352 28dop C19 3791 2.034 3.601 5.317 1.2816 -0.0390 0.0167 28dop N1 3792 1.964 3.516 5.419 -0.5893 -0.3504 0.1192 28dop C20 3793 1.917 3.390 5.355 0.1830 -0.0200 0.4106 28dop H36 3794 1.856 3.337 5.428 -0.7682 -1.7061 -1.4966 28dop H37 3795 2.001 3.335 5.311 0.5393 2.1451 -1.8003 28dop H38 3796 1.855 3.415 5.269 -0.1979 2.7506 1.4009 28dop C21 3797 1.852 3.575 5.488 0.6430 -0.5327 -0.1872 28dop H39 3798 1.780 3.604 5.412 -0.6708 0.9044 1.5216 28dop H40 3799 1.883 3.667 5.538 -0.2725 -0.3598 0.0811 28dop H41 3800 1.805 3.499 5.550 1.6203 -2.0504 -1.2250 28dop C22 3801 2.053 3.482 5.532 -0.3840 0.1999 -0.1934 28dop H42 3802 2.064 3.562 5.605 -0.4587 -0.7485 0.8736 28dop H43 3803 2.152 3.465 5.490 -0.8154 -3.6023 0.0465 28dop H44 3804 2.021 3.387 5.575 -1.8077 -0.2384 -2.0943 28dop H34 3805 1.970 3.610 5.229 0.3765 0.1330 0.6855 28dop H35 3806 2.126 3.544 5.302 0.1826 -1.4606 -1.6248 28dop H45 3807 2.159 3.782 5.323 -1.7984 3.5716 -2.0597 28dop H46 3808 2.078 3.742 5.480 -1.3388 1.9487 0.3664 28dop H47 3809 2.059 4.166 5.205 -0.3638 2.1555 -1.4188 28dop H48 3810 1.963 4.259 5.328 -0.5447 0.4425 -0.1714 28dop H49 3811 1.777 4.233 5.142 -0.4630 -0.8366 -0.8655 28dop O6 3812 1.928 4.189 5.005 -0.1071 -0.6049 -0.7215 28dop C27 3813 1.835 4.147 4.911 0.1299 0.1457 0.4139 28dop O8 3814 1.717 4.158 4.924 0.5248 0.4613 -0.2303 28dop C28 3815 1.899 4.068 4.794 -0.0358 -0.3242 -0.2122 28dop H52 3816 1.853 3.969 4.794 -0.1090 -0.2967 0.9446 28dop H53 3817 2.007 4.052 4.803 -0.3681 -1.6479 2.0995 28dop C29 3818 1.884 4.143 4.663 -0.1049 -0.6001 -0.1369 28dop H54 3819 1.972 4.203 4.642 0.0529 -0.1550 1.6515 28dop H55 3820 1.798 4.210 4.658 1.4200 1.3399 -3.3529 28dop C30 3821 1.870 4.044 4.548 -0.4486 0.0777 0.1338 28dop H56 3822 1.782 3.980 4.557 -1.2199 1.1052 0.1731 28dop H57 3823 1.965 3.991 4.541 -0.2771 0.2952 0.7441 28dop C31 3824 1.860 4.124 4.413 0.1333 0.2079 -0.2055 28dop H58 3825 1.949 4.185 4.398 -0.7755 1.8001 0.5610 28dop H59 3826 1.784 4.202 4.416 1.8541 1.9948 -0.9363 28dop C32 3827 1.840 4.041 4.286 0.2893 -0.4165 -0.3142 28dop H60 3828 1.732 4.024 4.285 -0.0983 1.6079 1.0793 28dop H61 3829 1.891 3.945 4.276 -0.1721 -0.5436 -1.5671 28dop C33 3830 1.876 4.121 4.157 -0.1177 -0.2079 -0.2041 28dop H62 3831 1.984 4.133 4.147 -0.2772 0.2644 -1.6198 28dop H63 3832 1.829 4.219 4.154 -1.0803 -0.6380 -4.1611 28dop C34 3833 1.822 4.059 4.031 -0.6772 0.3257 -0.2396 28dop H64 3834 1.858 4.122 3.949 -1.2430 1.7152 0.5428 28dop H65 3835 1.713 4.071 4.033 -0.9223 -1.6317 0.8345 28dop C35 3836 1.876 3.917 4.018 -0.1042 -0.1914 0.5989 28dop H66 3837 1.825 3.845 4.082 -0.1677 -0.1360 0.6115 28dop C36 3838 1.992 3.880 3.964 0.4433 0.0691 0.6047 28dop H67 3839 2.023 3.777 3.976 -2.0857 -0.8210 0.2861 28dop C37 3840 2.082 3.971 3.879 0.4286 0.6969 -0.1426 28dop H68 3841 2.186 3.957 3.909 -0.3604 -0.1206 2.4909 28dop H69 3842 2.053 4.076 3.893 0.5374 0.5996 0.9559 28dop C38 3843 2.068 3.931 3.730 0.2278 0.4239 0.0604 28dop H70 3844 1.962 3.941 3.706 0.5511 1.6170 -0.9173 28dop H71 3845 2.104 3.828 3.720 -1.2964 -0.2807 1.3384 28dop C39 3846 2.154 4.030 3.645 0.7911 0.3352 0.4412 28dop H72 3847 2.258 4.009 3.670 0.2364 -1.4503 1.4733 28dop H73 3848 2.143 4.132 3.683 -1.3307 0.9854 -1.6391 28dop C40 3849 2.132 4.013 3.493 0.7325 0.3293 0.6315 28dop H74 3850 2.030 4.030 3.458 1.1500 -1.1139 -1.4478 28dop H75 3851 2.160 3.914 3.458 0.9186 0.4700 0.3804 28dop C41 3852 2.207 4.126 3.415 -0.0660 -0.2615 0.6263 28dop H76 3853 2.313 4.105 3.431 1.1071 2.9688 -1.9773 28dop H77 3854 2.170 4.217 3.463 -0.9043 -1.0090 1.4583 28dop C42 3855 2.161 4.131 3.270 0.3847 0.0656 0.6546 28dop H78 3856 2.052 4.127 3.267 0.3822 -0.1602 -2.0688 28dop H79 3857 2.196 4.043 3.215 -0.7539 -0.0207 0.0386 28dop C43 3858 2.199 4.262 3.193 0.4213 -0.5176 0.3716 28dop H80 3859 2.308 4.271 3.200 0.5904 -0.0412 -2.0696 28dop H81 3860 2.157 4.346 3.249 1.6990 -1.3061 2.6388 28dop C44 3861 2.144 4.256 3.050 0.2637 -0.3288 0.5226 28dop H82 3862 2.037 4.237 3.043 -0.2390 2.2874 0.2133 28dop H83 3863 2.195 4.175 2.998 1.2006 -0.0045 0.9253 28dop H84 3864 2.166 4.347 2.994 -2.3124 -0.0553 -0.1881 29dop C18 3865 1.548 3.990 3.380 0.3260 -0.4611 -0.2735 29dop H31 3866 1.485 4.054 3.318 1.6394 0.2203 -0.9586 29dop H32 3867 1.496 3.974 3.474 -0.1627 0.9164 -0.2795 29dop H33 3868 1.581 3.898 3.333 2.3829 1.3064 -2.5562 29dop C17 3869 1.670 4.076 3.411 -0.7157 -1.2507 0.3712 29dop H29 3870 1.739 4.018 3.473 -2.8610 -3.3309 0.9685 29dop H30 3871 1.728 4.112 3.327 0.2229 0.3901 1.6534 29dop C16 3872 1.634 4.195 3.495 0.1367 0.0443 -1.0921 29dop H27 3873 1.566 4.262 3.442 -0.4026 1.4043 1.1647 29dop H28 3874 1.571 4.164 3.579 0.8683 1.4434 0.0198 29dop C15 3875 1.759 4.267 3.552 0.6939 0.5541 -0.3816 29dop H25 3876 1.829 4.196 3.596 0.0894 -0.1225 -0.4854 29dop H26 3877 1.809 4.322 3.472 2.1005 -0.1264 -0.0069 29dop C14 3878 1.702 4.361 3.661 -0.2224 -0.3645 -0.2606 29dop H23 3879 1.628 4.429 3.619 -0.1104 -0.8142 -1.2326 29dop H24 3880 1.653 4.307 3.742 1.4658 -0.6416 0.6280 29dop C13 3881 1.814 4.454 3.713 0.7477 -0.5896 0.3495 29dop H21 3882 1.843 4.519 3.630 0.3572 3.1590 2.8998 29dop H22 3883 1.776 4.520 3.791 0.8839 0.9198 -0.8137 29dop C12 3884 1.927 4.366 3.780 -0.7100 -0.2031 0.0086 29dop H19 3885 1.890 4.313 3.868 -0.0659 2.0137 1.7055 29dop H20 3886 1.968 4.293 3.710 0.1543 1.8117 -1.6993 29dop C11 3887 2.050 4.463 3.817 0.3192 0.3352 -0.2109 29dop H17 3888 2.079 4.522 3.730 2.6171 0.0043 0.2664 29dop H18 3889 2.015 4.531 3.895 2.0692 0.4668 0.4991 29dop C10 3890 2.173 4.388 3.854 0.3577 -0.0458 0.0986 29dop H16 3891 2.211 4.319 3.779 0.3370 -0.0832 0.1215 29dop C9 3892 2.237 4.398 3.971 0.3904 -0.4003 0.3484 29dop H15 3893 2.317 4.325 3.985 -0.6787 -1.6193 0.3544 29dop C8 3894 2.210 4.502 4.077 -0.8192 0.3984 -0.5164 29dop H13 3895 2.301 4.560 4.090 -1.8184 2.1279 -0.9348 29dop H14 3896 2.131 4.573 4.053 0.7977 2.3475 -0.3097 29dop C7 3897 2.195 4.437 4.220 0.2128 -0.6092 0.0517 29dop H11 3898 2.173 4.515 4.294 -1.2305 2.8346 -3.5925 29dop H12 3899 2.103 4.377 4.223 -0.8441 0.9513 0.4897 29dop C6 3900 2.308 4.339 4.268 0.1223 0.3400 0.3529 29dop H9 3901 2.270 4.237 4.252 -0.7614 0.8223 -0.7739 29dop H10 3902 2.401 4.348 4.212 0.2770 -0.3340 0.4890 29dop C5 3903 2.359 4.352 4.415 0.3132 0.7417 -0.6590 29dop H7 3904 2.278 4.334 4.486 0.2149 -0.6926 -1.1029 29dop H8 3905 2.441 4.285 4.441 0.8951 1.1828 -1.3258 29dop C4 3906 2.429 4.486 4.443 -0.0099 -0.6037 0.6032 29dop H5 3907 2.500 4.509 4.363 -2.0973 0.1512 -1.1387 29dop H6 3908 2.356 4.565 4.424 0.5515 -0.1965 0.0985 29dop C3 3909 2.482 4.493 4.583 0.0844 0.5910 0.3204 29dop H3 3910 2.396 4.478 4.649 -0.3026 0.2227 -0.2542 29dop H4 3911 2.547 4.409 4.605 -0.8801 -0.2527 0.0288 29dop C2 3912 2.541 4.632 4.618 -0.7027 -0.4771 -0.2031 29dop H1 3913 2.636 4.647 4.566 -1.1432 -0.3772 -0.9968 29dop H2 3914 2.479 4.717 4.591 -0.1148 0.9897 2.6872 29dop C1 3915 2.572 4.634 4.776 -0.0894 -0.1025 0.1709 29dop O1 3916 2.641 4.542 4.820 0.4517 0.2840 -0.5884 29dop O7 3917 2.507 4.730 4.850 -0.4430 -0.0317 0.1113 29dop C26 3918 2.470 4.696 4.984 0.2469 -0.0923 0.8667 29dop H50 3919 2.558 4.662 5.038 -0.7287 0.8979 3.2563 29dop H51 3920 2.432 4.786 5.033 -0.9077 -0.3855 0.5612 29dop C25 3921 2.351 4.589 4.985 -0.0776 0.6237 -0.3042 29dop C24 3922 2.314 4.568 5.136 0.9916 -0.3028 0.0887 29dop O4 3923 2.419 4.503 5.213 -0.2378 -0.5796 0.2606 29dop P1 3924 2.400 4.486 5.372 0.3995 -0.0451 -0.2484 29dop O2 3925 2.301 4.575 5.439 0.1208 -0.1323 -0.6228 29dop O3 3926 2.364 4.352 5.421 -0.5602 -0.5791 0.4432 29dop O5 3927 2.549 4.524 5.415 -0.4042 -0.1950 -0.0143 29dop C23 3928 2.594 4.658 5.400 0.1067 0.1581 -0.0343 29dop C19 3929 2.734 4.679 5.462 -0.5713 0.4034 0.2999 29dop N1 3930 2.735 4.672 5.617 -0.1811 0.1428 -0.4745 29dop C20 3931 2.722 4.529 5.670 0.4145 0.1354 0.2053 29dop H36 3932 2.626 4.490 5.636 -0.0244 1.3266 0.0072 29dop H37 3933 2.728 4.518 5.778 -1.3331 0.9003 0.4156 29dop H38 3934 2.789 4.458 5.621 -1.1644 -2.2740 1.3268 29dop C21 3935 2.619 4.750 5.666 0.4790 -0.5467 0.3316 29dop H39 3936 2.527 4.713 5.620 0.3755 0.5112 -0.3443 29dop H40 3937 2.618 4.852 5.628 -1.6608 -0.6428 -0.0031 29dop H41 3938 2.610 4.744 5.775 1.7650 -1.8270 0.3893 29dop C22 3939 2.854 4.733 5.683 0.1929 0.9356 0.5887 29dop H42 3940 2.939 4.707 5.619 1.4100 1.3492 1.9946 29dop H43 3941 2.872 4.687 5.780 2.2356 0.1214 -0.1001 29dop H44 3942 2.845 4.841 5.691 3.8148 1.4925 -0.7448 29dop H34 3943 2.798 4.594 5.436 -0.5802 0.1585 1.0583 29dop H35 3944 2.775 4.774 5.428 -1.3324 0.9050 0.7615 29dop H45 3945 2.591 4.668 5.291 -0.0832 0.0665 -0.0393 29dop H46 3946 2.524 4.731 5.441 -0.5990 -0.9458 0.7696 29dop H47 3947 2.296 4.668 5.177 -0.4355 -0.4821 -0.0613 29dop H48 3948 2.220 4.515 5.151 1.1872 -0.3672 1.1091 29dop H49 3949 2.268 4.624 4.923 -1.7567 -2.3808 0.0486 29dop O6 3950 2.408 4.463 4.943 0.0213 0.4082 -0.0076 29dop C27 3951 2.326 4.364 4.911 0.0285 -0.4983 0.3083 29dop O8 3952 2.202 4.371 4.929 -0.2100 0.1342 -0.2913 29dop C28 3953 2.405 4.251 4.844 0.5931 0.1080 0.1559 29dop H52 3954 2.452 4.180 4.911 -1.0701 -2.0299 -0.8326 29dop H53 3955 2.482 4.302 4.785 -0.2579 0.0370 -1.0388 29dop C29 3956 2.296 4.170 4.756 0.5732 -0.2062 -0.3636 29dop H54 3957 2.242 4.241 4.694 -2.5342 -1.9126 0.1426 29dop H55 3958 2.221 4.125 4.822 0.8408 0.5293 0.4694 29dop C30 3959 2.366 4.068 4.664 0.3942 -0.9620 -0.2553 29dop H56 3960 2.407 3.993 4.732 -0.5833 0.4835 2.0640 29dop H57 3961 2.452 4.126 4.629 0.5668 -0.7670 0.4613 29dop C31 3962 2.276 4.000 4.555 -0.0855 -0.1917 -0.5794 29dop H58 3963 2.235 4.080 4.492 -3.9141 -1.1191 0.4785 29dop H59 3964 2.190 3.954 4.604 -0.2447 0.1301 -0.5548 29dop C32 3965 2.338 3.887 4.473 0.1594 -0.3401 0.3345 29dop H60 3966 2.354 3.805 4.543 0.3140 -0.8323 -0.2577 29dop H61 3967 2.437 3.911 4.434 -0.4882 0.5261 -0.8695 29dop C33 3968 2.254 3.838 4.348 -0.0595 -0.1253 0.5655 29dop H62 3969 2.310 3.764 4.290 0.3314 0.4843 0.1600 29dop H63 3970 2.242 3.924 4.282 1.9914 0.8223 1.3466 29dop C34 3971 2.123 3.766 4.383 -0.2773 0.2288 0.3369 29dop H64 3972 2.079 3.725 4.292 -0.7492 1.6154 -0.0885 29dop H65 3973 2.044 3.829 4.425 -0.4468 -0.9688 1.9357 29dop C35 3974 2.149 3.657 4.487 -0.3258 -0.0196 0.3412 29dop H66 3975 2.249 3.638 4.524 0.4935 3.0729 -0.0074 29dop C36 3976 2.048 3.587 4.542 -0.2770 0.2289 -0.0110 29dop H67 3977 2.081 3.513 4.614 3.6249 2.6958 1.0328 29dop C37 3978 1.903 3.591 4.513 -0.3728 0.0174 0.6838 29dop H68 3979 1.859 3.492 4.505 -0.8560 0.2568 0.3493 29dop H69 3980 1.879 3.615 4.409 -0.5534 0.7867 0.8931 29dop C38 3981 1.832 3.673 4.624 0.2867 0.9246 0.0987 29dop H70 3982 1.874 3.773 4.638 -0.9407 1.3665 0.8352 29dop H71 3983 1.840 3.624 4.721 1.6822 -0.4117 -0.6580 29dop C39 3984 1.686 3.708 4.583 0.4934 0.2434 -0.0277 29dop H72 3985 1.684 3.764 4.490 -2.2876 -1.0760 -0.8538 29dop H73 3986 1.655 3.789 4.649 -1.1929 -0.1194 -0.3376 29dop C40 3987 1.597 3.585 4.572 -0.3188 0.2379 0.2198 29dop H74 3988 1.593 3.526 4.664 -1.2887 -2.0326 -1.2002 29dop H75 3989 1.639 3.516 4.498 0.4486 -0.7619 1.5311 29dop C41 3990 1.450 3.618 4.540 -0.2841 0.2137 -0.1476 29dop H76 3991 1.444 3.673 4.446 2.7334 -0.2614 -0.7186 29dop H77 3992 1.421 3.679 4.626 2.5473 0.1986 0.9205 29dop C42 3993 1.371 3.491 4.531 0.0781 0.4201 -0.3464 29dop H78 3994 1.385 3.436 4.624 0.5255 0.3724 -0.4342 29dop H79 3995 1.411 3.427 4.451 0.6482 -1.8021 1.6053 29dop C43 3996 1.224 3.520 4.495 -0.2289 -0.6981 0.0710 29dop H80 3997 1.173 3.437 4.447 0.1481 -0.6710 -0.3843 29dop H81 3998 1.204 3.606 4.432 -2.3413 -0.8028 0.5505 29dop C44 3999 1.136 3.544 4.621 0.6410 0.6632 0.4315 29dop H82 4000 1.137 3.456 4.685 0.6569 -0.2013 -0.7374 29dop H83 4001 1.039 3.588 4.595 1.0227 0.0662 -2.3344 29dop H84 4002 1.183 3.616 4.689 -1.8928 2.3992 0.4714 30dop C18 4003 4.212 4.647 3.402 -0.0341 0.5534 -0.2093 30dop H31 4004 4.267 4.569 3.456 -0.2463 0.3197 -0.3229 30dop H32 4005 4.270 4.739 3.401 1.3626 -0.1297 3.1818 30dop H33 4006 4.212 4.610 3.300 1.2927 -0.5217 0.1463 30dop C17 4007 4.067 4.670 3.455 -0.1612 -0.1445 -0.1216 30dop H29 4008 4.071 4.701 3.559 -0.7665 -0.0992 -0.1056 30dop H30 4009 4.014 4.754 3.409 -0.9465 -1.4834 -1.7722 30dop C16 4010 3.977 4.534 3.448 -0.0283 0.4017 1.0422 30dop H27 4011 3.989 4.480 3.354 2.5991 1.3375 0.7488 30dop H28 4012 4.023 4.469 3.522 -0.8481 -1.3237 0.0767 30dop C15 4013 3.824 4.538 3.488 -0.0752 0.7861 0.4134 30dop H25 4014 3.764 4.559 3.399 -0.4232 0.8504 0.6589 30dop H26 4015 3.795 4.440 3.527 0.5847 -0.6206 -2.3803 30dop C14 4016 3.784 4.648 3.587 -0.2624 0.4811 -0.3978 30dop H23 4017 3.817 4.746 3.552 -0.4329 0.4783 -0.5670 30dop H24 4018 3.674 4.646 3.584 -0.3825 -2.3630 1.9771 30dop C13 4019 3.833 4.627 3.731 -0.3722 0.1395 0.6850 30dop H21 4020 3.811 4.526 3.765 -0.1931 0.2916 1.2513 30dop H22 4021 3.941 4.641 3.735 0.1007 -2.6622 0.1919 30dop C12 4022 3.775 4.728 3.830 0.1810 0.1366 -1.1710 30dop H19 4023 3.667 4.719 3.832 0.2557 -0.7982 -0.4023 30dop H20 4024 3.816 4.708 3.930 -1.2128 -0.6092 -0.7300 30dop C11 4025 3.812 4.875 3.811 0.1208 -1.1902 0.6230 30dop H17 4026 3.821 4.926 3.907 1.0060 0.3362 -0.2258 30dop H18 4027 3.909 4.903 3.768 -0.7073 0.0451 -0.5568 30dop C10 4028 3.707 4.943 3.727 -0.5090 -0.3760 0.1278 30dop H16 4029 3.720 4.925 3.621 0.4888 -2.3193 0.5338 30dop C9 4030 3.625 5.049 3.770 0.0880 -0.2856 -0.0855 30dop H15 4031 3.566 5.099 3.693 1.6044 2.4052 0.3626 30dop C8 4032 3.601 5.097 3.916 -0.0404 0.2837 0.0435 30dop H13 4033 3.685 5.160 3.946 0.6324 -0.7334 0.3394 30dop H14 4034 3.513 5.161 3.925 -1.4942 -1.7748 1.5459 30dop C7 4035 3.572 4.991 4.023 -0.2173 0.0265 0.1583 30dop H11 4036 3.500 4.917 3.989 -0.2140 1.5614 -3.6436 30dop H12 4037 3.663 4.939 4.055 -0.8404 0.4556 2.8210 30dop C6 4038 3.526 5.062 4.156 -0.4632 -0.4458 0.5076 30dop H9 4039 3.598 5.138 4.185 -1.5674 0.1783 1.7192 30dop H10 4040 3.432 5.115 4.138 0.2409 0.8118 0.4590 30dop C5 4041 3.495 4.972 4.269 -0.0784 -0.0703 -0.2656 30dop H7 4042 3.424 4.895 4.237 0.7547 -1.1661 0.4427 30dop H8 4043 3.587 4.916 4.291 -1.3092 -1.4703 1.6992 30dop C4 4044 3.444 5.039 4.399 -0.7280 -0.6917 -0.0043 30dop H5 4045 3.512 5.124 4.409 -3.0267 1.5469 -1.8599 30dop H6 4046 3.345 5.084 4.389 -0.7856 -0.6132 0.8848 30dop C3 4047 3.444 4.946 4.523 0.2770 0.0885 0.3996 30dop H3 4048 3.350 4.891 4.518 -0.9115 2.1133 -0.2851 30dop H4 4049 3.528 4.877 4.511 -0.4520 -0.3161 -3.4699 30dop C2 4050 3.455 5.020 4.660 -0.2450 0.3319 0.3731 30dop H1 4051 3.549 5.071 4.682 -1.0057 1.8413 0.2663 30dop H2 4052 3.390 5.106 4.678 1.6096 1.6890 0.9091 30dop C1 4053 3.423 4.915 4.763 -0.4510 -0.0241 -0.3028 30dop O1 4054 3.506 4.873 4.841 0.5437 0.2494 -0.2303 30dop O7 4055 3.297 4.865 4.755 -0.0836 0.1831 0.2217 30dop C26 4056 3.232 4.809 4.870 0.0589 -0.0298 0.0324 30dop H50 4057 3.288 4.723 4.908 0.3538 -0.8001 -2.0268 30dop H51 4058 3.234 4.881 4.953 -5.0615 1.9665 -1.1995 30dop C25 4059 3.087 4.780 4.840 0.0615 0.4644 -0.4179 30dop C24 4060 3.002 4.763 4.967 -0.0306 -0.1254 0.3824 30dop O4 4061 3.055 4.679 5.073 -0.3403 -0.1206 0.7620 30dop P1 4062 2.993 4.673 5.215 0.1972 -0.2115 0.4141 30dop O2 4063 3.055 4.569 5.297 -0.0646 0.2604 0.0093 30dop O3 4064 3.007 4.797 5.286 0.2905 0.4966 0.1872 30dop O5 4065 2.844 4.636 5.170 0.1972 -0.0770 -0.2098 30dop C23 4066 2.817 4.512 5.110 -0.3791 0.3133 0.8562 30dop C19 4067 2.793 4.415 5.230 0.1757 -0.1078 0.1414 30dop N1 4068 2.755 4.271 5.193 0.0544 -0.1826 -0.2775 30dop C20 4069 2.620 4.271 5.127 -0.1680 0.3064 0.1717 30dop H36 4070 2.546 4.316 5.192 -0.6151 0.7052 -0.6044 30dop H37 4071 2.588 4.168 5.109 -0.6768 0.0432 2.3861 30dop H38 4072 2.629 4.327 5.034 1.2457 1.3928 0.9303 30dop C21 4073 2.723 4.196 5.322 -0.4350 0.6599 -0.5231 30dop H39 4074 2.819 4.164 5.363 -0.3418 0.6042 -0.7846 30dop H40 4075 2.655 4.112 5.310 -1.0097 0.5765 2.4669 30dop H41 4076 2.677 4.264 5.395 -0.1137 -0.9592 1.2708 30dop C22 4077 2.858 4.198 5.119 0.0643 -0.7298 0.0658 30dop H42 4078 2.892 4.248 5.028 -2.4307 -0.6123 -0.8636 30dop H43 4079 2.818 4.100 5.094 1.6023 -1.3456 -0.0870 30dop H44 4080 2.940 4.207 5.190 0.4654 -1.6127 -0.2720 30dop H34 4081 2.888 4.398 5.281 0.3482 -2.1894 -0.7498 30dop H35 4082 2.718 4.450 5.302 0.6775 0.2806 0.4818 30dop H45 4083 2.719 4.515 5.062 -0.0293 0.3328 0.1221 30dop H46 4084 2.891 4.471 5.041 -1.8322 -0.9980 0.0098 30dop H47 4085 2.968 4.860 5.006 -0.5019 -0.3226 0.4659 30dop H48 4086 2.904 4.725 4.940 0.3171 -0.8183 0.0794 30dop H49 4087 3.045 4.856 4.773 -3.1056 -0.4997 0.2754 30dop O6 4088 3.098 4.654 4.767 0.4438 -0.5083 -0.0811 30dop C27 4089 2.994 4.627 4.679 0.2623 0.3326 -0.2456 30dop O8 4090 2.901 4.703 4.656 -0.4548 -0.1380 -0.1707 30dop C28 4091 3.017 4.497 4.596 0.1416 -0.0911 -0.4036 30dop H52 4092 3.074 4.425 4.655 -1.0935 -0.1411 0.7691 30dop H53 4093 3.085 4.532 4.518 1.2970 0.2015 0.7045 30dop C29 4094 2.890 4.436 4.538 0.9813 0.1972 1.1027 30dop H54 4095 2.830 4.503 4.476 -1.0620 -1.3492 1.3015 30dop H55 4096 2.830 4.425 4.628 0.2816 3.8292 1.2348 30dop C30 4097 2.916 4.301 4.471 0.9917 -0.2971 0.1326 30dop H56 4098 2.926 4.225 4.549 -2.7779 1.5323 2.6965 30dop H57 4099 3.002 4.308 4.405 0.4519 2.3487 -0.3855 30dop C31 4100 2.797 4.266 4.381 0.2387 0.3138 -0.0374 30dop H58 4101 2.773 4.341 4.305 0.2046 0.6638 0.3119 30dop H59 4102 2.711 4.244 4.445 -0.0026 1.7180 0.1578 30dop C32 4103 2.818 4.131 4.311 0.1024 -0.3045 -0.0227 30dop H60 4104 2.831 4.052 4.386 1.1545 -0.4814 -0.3872 30dop H61 4105 2.911 4.130 4.254 0.7943 -0.8326 1.0684 30dop C33 4106 2.695 4.108 4.221 0.0043 0.0327 0.2358 30dop H62 4107 2.676 4.177 4.138 -0.5560 -0.8552 -0.3955 30dop H63 4108 2.609 4.105 4.288 0.7225 -1.1587 1.1449 30dop C34 4109 2.704 3.969 4.159 0.0086 0.1482 0.1619 30dop H64 4110 2.726 3.898 4.240 0.7921 0.8618 0.5903 30dop H65 4111 2.794 3.958 4.097 0.0417 0.1135 0.2148 30dop C35 4112 2.570 3.918 4.096 -0.0839 0.1959 0.8132 30dop H66 4113 2.498 3.918 4.177 -0.5751 -0.5020 0.3951 30dop C36 4114 2.546 3.885 3.965 0.7110 0.4025 -0.0173 30dop H67 4115 2.456 3.825 3.948 1.7210 -0.7924 -1.4700 30dop C37 4116 2.638 3.900 3.844 0.1945 -0.1084 -1.1253 30dop H68 4117 2.718 3.969 3.874 -0.5498 -0.1088 1.0604 30dop H69 4118 2.576 3.951 3.769 -0.1043 -2.3068 -2.4457 30dop C38 4119 2.696 3.769 3.791 0.2323 -0.0099 -0.2034 30dop H70 4120 2.619 3.693 3.777 -0.9292 0.9092 0.8739 30dop H71 4121 2.766 3.737 3.868 0.4653 -0.9425 -0.7882 30dop C39 4122 2.772 3.804 3.662 -0.3068 0.1146 -0.3316 30dop H72 4123 2.831 3.893 3.683 0.8425 -0.7894 0.3844 30dop H73 4124 2.700 3.833 3.585 -1.1963 0.2745 0.5331 30dop C40 4125 2.878 3.697 3.619 -0.3876 0.4983 0.0737 30dop H74 4126 2.825 3.611 3.575 0.0424 0.2842 -0.0299 30dop H75 4127 2.941 3.651 3.695 0.9776 0.5323 -1.0061 30dop C41 4128 2.959 3.739 3.495 -0.1776 0.0336 0.5441 30dop H76 4129 3.024 3.819 3.529 3.0416 -1.7264 -1.0009 30dop H77 4130 2.901 3.772 3.409 1.1897 -0.0001 -0.4181 30dop C42 4131 3.053 3.621 3.463 0.3786 -0.2420 -0.2500 30dop H78 4132 2.990 3.549 3.411 -1.3211 2.1538 -1.7380 30dop H79 4133 3.086 3.573 3.555 0.7428 0.8607 0.2121 30dop C43 4134 3.174 3.666 3.383 -0.5890 0.2345 0.5677 30dop H80 4135 3.223 3.738 3.450 -0.5530 -0.4073 1.2418 30dop H81 4136 3.152 3.723 3.293 0.0807 -1.0327 -0.4311 30dop C44 4137 3.256 3.548 3.330 -0.4898 -0.2530 0.0933 30dop H82 4138 3.284 3.562 3.225 -2.0562 -1.7632 -0.5677 30dop H83 4139 3.189 3.462 3.338 -1.7189 0.6483 -0.0814 30dop H84 4140 3.339 3.537 3.399 -1.0821 -1.5396 0.6212 31dop C18 4141 1.305 0.095 3.806 -0.3276 -0.2599 0.0235 31dop H31 4142 1.373 0.071 3.888 1.9482 3.5581 -0.4468 31dop H32 4143 1.332 0.197 3.776 2.4570 -0.0575 2.6962 31dop H33 4144 1.311 0.020 3.727 0.3202 -0.5005 0.2990 31dop C17 4145 1.163 0.077 3.871 0.2829 -0.5618 -0.6065 31dop H29 4146 1.145 -0.029 3.890 0.5961 -0.7624 -1.3890 31dop H30 4147 1.170 0.133 3.965 1.2205 -0.3746 -0.7705 31dop C16 4148 1.055 0.140 3.781 -0.6529 -0.3957 0.7757 31dop H27 4149 1.095 0.232 3.737 -0.1179 -0.3196 1.3983 31dop H28 4150 1.046 0.069 3.698 1.2993 1.1136 -0.8427 31dop C15 4151 0.919 0.175 3.847 0.1739 -0.0635 -0.4525 31dop H25 4152 0.934 0.234 3.938 0.2807 0.6914 -0.9602 31dop H26 4153 0.857 0.239 3.784 -1.5765 -1.2723 -0.0544 31dop C14 4154 0.844 0.042 3.885 0.2390 0.0439 0.7458 31dop H23 4155 0.840 -0.030 3.803 1.0506 0.5261 0.2691 31dop H24 4156 0.899 -0.006 3.965 0.3850 -0.7634 0.1761 31dop C13 4157 0.704 0.070 3.925 -0.0480 0.0711 0.1894 31dop H21 4158 0.716 0.119 4.021 5.3203 1.8577 -1.0753 31dop H22 4159 0.652 0.128 3.849 1.0135 -1.0282 -1.4697 31dop C12 4160 0.623 -0.057 3.930 -0.0861 0.1039 -0.1210 31dop H19 4161 0.639 -0.097 3.830 -1.5248 2.8690 -1.5888 31dop H20 4162 0.652 -0.128 4.008 -3.2412 0.0853 1.1976 31dop C11 4163 0.467 -0.034 3.953 -0.1090 0.5700 -0.4420 31dop H17 4164 0.414 -0.129 3.955 1.5091 -0.4432 3.2889 31dop H18 4165 0.466 0.006 4.055 1.0447 -1.3922 0.3974 31dop C10 4166 0.402 0.048 3.840 0.0465 0.2012 0.2855 31dop H16 4167 0.369 -0.012 3.756 -0.6082 -0.5003 1.0154 31dop C9 4168 0.364 0.176 3.851 -0.7303 -0.0609 -0.0217 31dop H15 4169 0.327 0.231 3.765 -1.2063 0.9109 0.7906 31dop C8 4170 0.393 0.267 3.970 0.7814 -0.2450 -0.2905 31dop H13 4171 0.494 0.256 4.011 0.1426 -3.1033 0.7868 31dop H14 4172 0.394 0.367 3.926 -2.5609 -1.0509 -2.5949 31dop C7 4173 0.286 0.247 4.083 -0.3448 -0.5991 -0.1223 31dop H11 4174 0.196 0.303 4.055 1.4512 1.1805 -2.8977 31dop H12 4175 0.263 0.145 4.112 -0.5208 -1.0173 -1.6494 31dop C6 4176 0.334 0.308 4.209 0.0193 -0.7720 -0.2110 31dop H9 4177 0.422 0.257 4.250 -0.0622 -0.8592 -0.1457 31dop H10 4178 0.370 0.411 4.203 -2.2200 0.1450 1.1210 31dop C5 4179 0.219 0.314 4.319 0.1985 -0.5511 0.7775 31dop H7 4180 0.146 0.388 4.285 0.6693 -2.1098 -4.5455 31dop H8 4181 0.165 0.219 4.324 1.4591 -1.3983 -0.7608 31dop C4 4182 0.277 0.368 4.451 -0.2272 -0.0936 0.0260 31dop H5 4183 0.355 0.301 4.489 0.0268 0.8943 1.3189 31dop H6 4184 0.319 0.466 4.429 0.6512 -0.6484 -0.8848 31dop C3 4185 0.169 0.378 4.561 -0.0987 0.0646 -0.6199 31dop H3 4186 0.084 0.444 4.543 0.4168 0.6943 -0.7839 31dop H4 4187 0.115 0.284 4.569 -0.9988 0.4608 -1.8330 31dop C2 4188 0.239 0.424 4.690 0.1634 -0.7315 -0.2866 31dop H1 4189 0.324 0.368 4.728 -0.9786 -1.8975 0.6700 31dop H2 4190 0.282 0.524 4.679 -2.3459 0.5824 0.8862 31dop C1 4191 0.143 0.422 4.818 -0.1186 -0.2808 0.5043 31dop O1 4192 0.070 0.330 4.851 -0.1815 0.0698 -0.6268 31dop O7 4193 0.146 0.541 4.871 -0.7107 0.0676 -0.6132 31dop C26 4194 0.043 0.575 4.964 0.0760 -0.2804 -0.7761 31dop H50 4195 -0.056 0.537 4.941 -0.3854 -4.1099 5.2228 31dop H51 4196 0.072 0.518 5.053 -1.0013 -3.0672 -2.1102 31dop C25 4197 0.062 0.727 5.001 -0.2327 0.0769 0.1581 31dop C24 4198 0.007 0.771 5.131 -0.3299 0.9307 -0.2656 31dop O4 4199 0.054 0.909 5.161 -0.0686 0.0539 -0.3331 31dop P1 4200 0.039 0.971 5.311 -0.0972 0.1588 0.2234 31dop O2 4201 -0.059 1.078 5.315 0.6515 -0.2297 0.0164 31dop O3 4202 -0.015 0.877 5.409 0.0680 0.6104 -0.6921 31dop O5 4203 0.184 1.025 5.334 0.5338 -0.3372 0.3757 31dop C23 4204 0.237 1.113 5.239 -0.4218 0.2785 0.2787 31dop C19 4205 0.364 1.168 5.294 -0.0799 -0.2563 -0.0007 31dop N1 4206 0.347 1.260 5.416 -0.8498 -0.4874 -0.9615 31dop C20 4207 0.248 1.366 5.400 0.2346 -0.3084 -0.2344 31dop H36 4208 0.157 1.327 5.354 -0.0830 1.4376 -1.1740 31dop H37 4209 0.295 1.434 5.329 -0.7992 0.0327 -0.6197 31dop H38 4210 0.222 1.408 5.497 -0.6634 -0.3172 -0.4556 31dop C21 4211 0.477 1.326 5.452 -0.0508 0.3422 0.0715 31dop H39 4212 0.460 1.413 5.515 0.6960 0.7668 -0.3047 31dop H40 4213 0.516 1.381 5.366 1.4004 0.7405 0.9558 31dop H41 4214 0.538 1.253 5.505 0.7743 1.9829 1.5116 31dop C22 4215 0.311 1.191 5.549 0.1238 -0.4778 0.2236 31dop H42 4216 0.204 1.172 5.553 -0.0814 0.5769 0.0181 31dop H43 4217 0.336 1.258 5.631 -1.9404 0.2629 0.2906 31dop H44 4218 0.372 1.100 5.548 -0.5443 -0.9271 0.2480 31dop H34 4219 0.430 1.092 5.334 1.4422 0.8563 -0.3066 31dop H35 4220 0.430 1.221 5.224 1.2323 0.4201 1.6808 31dop H45 4221 0.258 1.054 5.149 -0.4831 0.8796 -0.1414 31dop H46 4222 0.171 1.197 5.217 1.0931 1.1638 -1.2176 31dop H47 4223 -0.101 0.770 5.141 -0.3186 -0.3081 -0.1903 31dop H48 4224 0.055 0.700 5.198 -3.1431 -1.8608 -1.0164 31dop H49 4225 0.167 0.757 5.000 -0.1668 -0.1546 0.1290 31dop O6 4226 -0.002 0.805 4.896 0.3210 0.1957 0.1798 31dop C27 4227 -0.138 0.806 4.884 0.2280 -0.2025 -0.2790 31dop O8 4228 -0.212 0.720 4.922 0.0540 0.7104 -0.2465 31dop C28 4229 -0.186 0.920 4.790 -0.1676 -0.1407 0.2604 31dop H52 4230 -0.142 1.013 4.824 1.6308 1.1712 -4.7145 31dop H53 4231 -0.294 0.936 4.801 -0.1962 1.3048 -1.5893 31dop C29 4232 -0.139 0.906 4.643 -0.4467 0.3890 -0.1113 31dop H54 4233 -0.031 0.889 4.639 -0.7427 -1.7897 0.0150 31dop H55 4234 -0.161 1.000 4.591 -1.2294 0.1398 -0.2489 31dop C30 4235 -0.212 0.809 4.553 0.3088 -0.1631 -0.0148 31dop H56 4236 -0.318 0.835 4.544 0.0648 -1.7250 -2.5883 31dop H57 4237 -0.206 0.713 4.606 -0.6121 0.4708 1.3065 31dop C31 4238 -0.143 0.793 4.419 -0.4415 -0.8565 -0.5963 31dop H58 4239 -0.046 0.748 4.442 -0.4723 0.1626 1.9250 31dop H59 4240 -0.123 0.892 4.378 -3.7102 0.5398 0.8135 31dop C32 4241 -0.228 0.727 4.313 0.1221 0.7839 -0.4873 31dop H60 4242 -0.167 0.712 4.223 -1.5177 0.8109 -1.6382 31dop H61 4243 -0.312 0.791 4.287 -1.2772 -1.6158 -2.3980 31dop C33 4244 -0.282 0.584 4.365 -0.4817 0.5386 0.1311 31dop H62 4245 -0.353 0.596 4.447 0.6654 4.2299 0.7799 31dop H63 4246 -0.206 0.521 4.412 -2.1505 -2.2548 -0.6540 31dop C34 4247 -0.325 0.509 4.240 0.2936 0.0364 -0.1738 31dop H64 4248 -0.236 0.487 4.181 0.8548 -2.3576 1.3978 31dop H65 4249 -0.393 0.569 4.179 -0.6621 -0.3395 0.4835 31dop C35 4250 -0.395 0.376 4.279 0.2283 -1.3871 0.2797 31dop H66 4251 -0.495 0.397 4.315 1.3760 2.7978 1.5547 31dop C36 4252 -0.337 0.256 4.282 -0.1741 0.1861 0.1941 31dop H67 4253 -0.399 0.173 4.317 0.3377 -0.2677 0.0374 31dop C37 4254 -0.195 0.223 4.223 0.8750 -0.1648 -0.4561 31dop H68 4255 -0.153 0.147 4.290 0.1598 0.5810 0.8984 31dop H69 4256 -0.135 0.313 4.241 -0.6067 0.6593 0.6254 31dop C38 4257 -0.221 0.188 4.071 0.1044 -0.1839 -0.2437 31dop H70 4258 -0.285 0.262 4.022 -0.2122 -0.4042 -0.1650 31dop H71 4259 -0.286 0.101 4.065 -1.1272 0.8447 -3.1753 31dop C39 4260 -0.089 0.173 4.002 -0.3857 -0.5103 -0.5252 31dop H72 4261 -0.037 0.090 4.051 1.0940 -0.7776 -2.4464 31dop H73 4262 -0.032 0.263 4.023 1.7812 -2.0986 0.8745 31dop C40 4263 -0.098 0.120 3.866 -0.4209 0.2782 0.0733 31dop H74 4264 -0.175 0.187 3.827 -2.2542 -0.0897 2.7912 31dop H75 4265 -0.139 0.018 3.862 0.0225 0.0878 0.3304 31dop C41 4266 0.036 0.132 3.780 0.8746 0.7857 -0.2314 31dop H76 4267 0.110 0.056 3.807 0.6240 0.0406 -1.5472 31dop H77 4268 0.066 0.237 3.790 0.5571 0.6974 2.1656 31dop C42 4269 0.001 0.098 3.633 0.0723 0.7073 -0.1787 31dop H78 4270 -0.079 0.157 3.587 -1.0709 -2.0203 -1.9468 31dop H79 4271 -0.020 -0.009 3.633 -2.4307 1.1047 -1.4344 31dop C43 4272 0.129 0.122 3.543 0.2634 0.5790 -0.4207 31dop H80 4273 0.212 0.075 3.596 0.6216 2.3958 0.6975 31dop H81 4274 0.151 0.226 3.521 -1.4373 0.6822 -1.8073 31dop C44 4275 0.114 0.061 3.401 0.3631 0.4476 0.2466 31dop H82 4276 0.018 0.094 3.361 -0.7068 -0.6515 1.7977 31dop H83 4277 0.095 -0.046 3.405 -0.2400 0.4635 -1.4626 31dop H84 4278 0.191 0.094 3.332 1.4639 -0.4184 1.0231 32dop C18 4279 4.504 4.591 4.165 0.5333 -0.1795 0.3166 32dop H31 4280 4.477 4.594 4.059 1.0979 1.0176 0.1848 32dop H32 4281 4.479 4.689 4.207 1.6749 -1.1747 3.6025 32dop H33 4282 4.435 4.514 4.199 -1.4811 2.0001 1.4973 32dop C17 4283 4.652 4.559 4.198 -0.0153 0.0811 -0.7548 32dop H29 4284 4.668 4.527 4.301 0.6914 -1.4415 -1.3154 32dop H30 4285 4.686 4.471 4.144 0.1895 -0.4706 0.2449 32dop C16 4286 4.745 4.678 4.173 -0.3400 0.5972 0.3841 32dop H27 4287 4.849 4.645 4.178 0.1891 2.3496 2.1501 32dop H28 4288 4.718 4.704 4.070 -2.5837 0.6695 0.9253 32dop C15 4289 4.729 4.796 4.273 -0.4053 -0.9961 0.3550 32dop H25 4290 4.636 4.851 4.260 0.6738 1.6768 2.9304 32dop H26 4291 4.712 4.753 4.372 -0.1991 -1.3146 0.2577 32dop C14 4292 4.840 4.902 4.263 -0.9727 0.0594 -0.3331 32dop H23 4293 4.857 4.929 4.159 -0.3462 0.7708 -0.0563 32dop H24 4294 4.799 4.993 4.307 0.6900 1.1072 -0.8430 32dop C13 4295 4.974 4.860 4.338 0.1488 0.7391 0.3147 32dop H21 4296 4.942 4.841 4.441 -1.8954 1.9224 -0.0334 32dop H22 4297 5.020 4.767 4.304 -0.9053 0.5684 -0.6952 32dop C12 4298 5.093 4.960 4.337 0.0792 0.0603 -0.2267 32dop H19 4299 5.127 4.992 4.238 0.8953 1.2226 0.3915 32dop H20 4300 5.051 5.051 4.381 -0.9797 -0.5581 0.0677 32dop C11 4301 5.207 4.896 4.422 0.4611 0.4394 -0.2103 32dop H17 4302 5.171 4.873 4.522 1.0912 2.5773 0.5636 32dop H18 4303 5.230 4.803 4.369 -0.4182 0.8280 -1.3204 32dop C10 4304 5.332 4.981 4.424 -0.4003 -0.3307 0.0753 32dop H16 4305 5.406 4.972 4.345 -1.0746 -0.0377 -0.6073 32dop C9 4306 5.370 5.058 4.527 0.5023 0.4342 0.5407 32dop H15 4307 5.469 5.104 4.525 0.6666 0.1762 1.7669 32dop C8 4308 5.298 5.099 4.653 -0.1371 0.1318 0.1173 32dop H13 4309 5.315 5.206 4.671 2.6751 -0.3772 0.9058 32dop H14 4310 5.190 5.088 4.644 -0.1764 -0.3035 0.9921 32dop C7 4311 5.359 5.018 4.775 -0.0241 -0.0522 -0.6745 32dop H11 4312 5.304 5.056 4.861 0.8242 0.1805 -0.2179 32dop H12 4313 5.342 4.912 4.759 1.5380 -0.1793 -1.8177 32dop C6 4314 5.510 5.037 4.799 0.6428 0.3905 0.2224 32dop H9 4315 5.560 5.008 4.706 -1.9190 1.2820 -1.5450 32dop H10 4316 5.542 5.141 4.805 1.5316 0.2010 -0.9213 32dop C5 4317 5.569 4.958 4.921 -0.2940 -0.5071 0.1008 32dop H7 4318 5.519 4.989 5.013 1.3044 1.3783 0.4282 32dop H8 4319 5.544 4.852 4.914 1.1582 -0.7944 -1.5154 32dop C4 4320 5.722 4.988 4.926 -0.1612 0.6225 -0.7277 32dop H5 4321 5.774 4.927 4.852 1.2643 0.3738 0.4470 32dop H6 4322 5.737 5.096 4.918 -2.2452 1.0166 0.0553 32dop C3 4323 5.769 4.939 5.061 -0.3757 -0.1752 -0.6897 32dop H3 4324 5.731 5.010 5.134 1.5242 -1.1215 1.3525 32dop H4 4325 5.720 4.844 5.084 -0.0985 -0.9918 -3.2110 32dop C2 4326 5.922 4.946 5.072 0.2589 0.1168 -0.5710 32dop H1 4327 5.976 4.883 5.001 2.1386 0.4394 0.5195 32dop H2 4328 5.969 5.039 5.040 2.4018 -0.3874 0.9356 32dop C1 4329 5.970 4.912 5.214 -0.5391 -0.1404 -1.1814 32dop O1 4330 5.900 4.916 5.315 0.3495 -0.2472 0.2625 32dop O7 4331 6.101 4.884 5.215 -0.0339 0.2034 -0.0832 32dop C26 4332 6.188 4.851 5.326 -0.3335 0.6192 -0.6135 32dop H50 4333 6.289 4.827 5.294 0.4485 -1.4579 2.8791 32dop H51 4334 6.186 4.934 5.396 1.6849 -2.0041 2.8858 32dop C25 4335 6.149 4.720 5.396 -0.9077 -0.0536 -0.3431 32dop C24 4336 6.241 4.683 5.516 0.2313 -0.3242 0.0141 32dop O4 4337 6.192 4.561 5.579 0.1535 -0.2820 0.2077 32dop P1 4338 6.287 4.443 5.630 0.2060 -0.1659 0.3183 32dop O2 4339 6.311 4.346 5.521 0.1464 0.2792 0.1187 32dop O3 4340 6.411 4.493 5.683 -0.0062 0.0095 -0.0572 32dop O5 4341 6.196 4.391 5.750 -0.4764 0.8135 0.4034 32dop C23 4342 6.176 4.477 5.861 0.7114 0.1035 -0.0551 32dop C19 4343 6.070 4.409 5.957 0.1366 -1.0979 0.2377 32dop N1 4344 6.120 4.292 6.042 -0.0722 0.2921 0.1919 32dop C20 4345 6.239 4.344 6.123 0.0157 0.2944 -0.8495 32dop H36 4346 6.278 4.274 6.196 0.2065 0.9341 -0.3352 32dop H37 4347 6.215 4.435 6.178 0.8795 -0.2587 0.4849 32dop H38 4348 6.326 4.355 6.057 0.8676 -1.0979 -0.0196 32dop C21 4349 6.168 4.178 5.957 0.3736 0.1516 -0.2511 32dop H39 4350 6.274 4.194 5.940 0.5469 0.2813 0.8757 32dop H40 4351 6.112 4.183 5.863 0.7672 -0.2642 -0.5105 32dop H41 4352 6.156 4.084 6.012 0.0389 -1.4236 -2.8522 32dop C22 4353 6.011 4.252 6.141 -0.5217 -0.0110 -0.4389 32dop H42 4354 5.924 4.238 6.078 -0.9503 1.4944 -0.2406 32dop H43 4355 6.002 4.341 6.204 1.7014 1.6639 -2.2960 32dop H44 4356 6.036 4.169 6.207 -2.4066 0.9871 1.6732 32dop H34 4357 6.042 4.491 6.022 1.9906 0.9420 -1.3745 32dop H35 4358 5.983 4.371 5.903 -0.0658 -0.7141 0.2885 32dop H45 4359 6.274 4.493 5.906 1.0169 1.4238 -1.1411 32dop H46 4360 6.135 4.573 5.830 -0.0131 -0.9899 -2.7742 32dop H47 4361 6.341 4.667 5.476 -0.5996 -1.4284 -1.7917 32dop H48 4362 6.233 4.762 5.591 3.5717 -0.0861 0.2446 32dop H49 4363 6.050 4.728 5.442 -0.3696 -1.7190 1.2047 32dop O6 4364 6.153 4.602 5.303 0.4239 -0.3080 0.6993 32dop C27 4365 6.037 4.552 5.255 -0.1528 0.8535 -0.7656 32dop O8 4366 5.931 4.602 5.290 0.1719 0.4368 0.9239 32dop C28 4367 6.048 4.454 5.133 -0.0429 0.5007 0.5276 32dop H52 4368 6.002 4.356 5.148 -1.2481 1.0161 0.3092 32dop H53 4369 6.153 4.429 5.115 0.1724 -1.1153 3.4857 32dop C29 4370 5.975 4.515 5.013 0.0100 -0.2396 0.5853 32dop H54 4371 6.038 4.599 4.981 0.3192 -0.6299 0.1538 32dop H55 4372 5.880 4.554 5.051 -1.4279 -0.3026 -2.5988 32dop C30 4373 5.938 4.430 4.892 -0.1535 0.6030 -0.5822 32dop H56 4374 5.853 4.365 4.915 -1.8930 2.8205 -0.4904 32dop H57 4375 6.019 4.358 4.874 0.3753 0.6907 1.2379 32dop C31 4376 5.888 4.520 4.776 0.6123 0.4313 0.4385 32dop H58 4377 5.968 4.583 4.739 -2.3274 2.2268 -3.5405 32dop H59 4378 5.800 4.572 4.814 0.7722 0.1507 1.2114 32dop C32 4379 5.836 4.440 4.659 0.4244 0.8824 0.1943 32dop H60 4380 5.785 4.500 4.584 -2.5618 -1.3850 0.2382 32dop H61 4381 5.762 4.368 4.693 -0.3281 1.5419 -0.0112 32dop C33 4382 5.952 4.370 4.576 0.1197 -0.4613 0.4506 32dop H62 4383 5.994 4.293 4.641 -1.0023 -0.4289 1.2338 32dop H63 4384 6.027 4.448 4.558 0.4647 -0.5209 1.5342 32dop C34 4385 5.911 4.313 4.445 0.7238 0.0262 -0.1791 32dop H64 4386 5.877 4.398 4.386 -0.3631 0.0672 0.4816 32dop H65 4387 5.824 4.248 4.452 1.2724 -0.6776 0.3059 32dop C35 4388 6.023 4.242 4.377 -0.6628 0.5105 0.2875 32dop H66 4389 6.078 4.176 4.443 0.4525 0.6802 -0.4354 32dop C36 4390 6.062 4.252 4.248 0.2847 -0.0021 0.1914 32dop H67 4391 6.140 4.186 4.211 -0.3293 -0.4203 -0.3736 32dop C37 4392 5.984 4.325 4.139 0.5360 0.4013 0.8221 32dop H68 4393 6.055 4.363 4.066 -0.1900 0.7174 0.2713 32dop H69 4394 5.926 4.410 4.175 0.5112 -0.4821 3.0820 32dop C38 4395 5.875 4.240 4.064 -0.6666 -0.8142 -0.5302 32dop H70 4396 5.817 4.307 3.999 1.1506 1.8349 0.4307 32dop H71 4397 5.793 4.218 4.133 -0.6733 2.4872 0.6840 32dop C39 4398 5.936 4.129 3.976 0.3512 -0.5755 -0.4047 32dop H72 4399 6.003 4.062 4.030 -0.7973 -3.4909 -2.3415 32dop H73 4400 5.996 4.173 3.895 -2.9500 2.4667 -1.4681 32dop C40 4401 5.821 4.039 3.912 -0.2010 0.0145 -0.5759 32dop H74 4402 5.751 4.100 3.853 -1.5366 -0.1473 0.7929 32dop H75 4403 5.767 4.006 4.001 0.2611 -1.5814 -0.8671 32dop C41 4404 5.880 3.923 3.823 -0.4587 -0.0468 0.1880 32dop H76 4405 5.948 3.872 3.892 -0.0370 -0.1843 -0.3190 32dop H77 4406 5.936 3.966 3.739 -1.1032 -0.5641 -0.5175 32dop C42 4407 5.776 3.822 3.775 -0.5550 -0.5078 0.0581 32dop H78 4408 5.799 3.809 3.669 -1.2054 -0.4237 -0.0989 32dop H79 4409 5.676 3.867 3.782 -1.1406 -1.7567 0.0603 32dop C43 4410 5.778 3.686 3.843 0.5648 0.2878 -0.0635 32dop H80 4411 5.763 3.691 3.951 0.3912 1.1228 -0.1142 32dop H81 4412 5.870 3.630 3.828 -0.2766 -1.8693 2.0609 32dop C44 4413 5.664 3.597 3.794 -0.0598 0.3051 -0.0964 32dop H82 4414 5.656 3.579 3.686 -0.3645 1.9357 -0.3673 32dop H83 4415 5.575 3.649 3.830 0.1147 -0.0836 0.9171 32dop H84 4416 5.677 3.502 3.848 1.5631 0.3803 -0.2968 33dop C18 4417 1.391 3.925 4.809 0.7679 0.0236 -0.5643 33dop H31 4418 1.483 3.866 4.808 0.3556 -0.7229 1.5597 33dop H32 4419 1.300 3.867 4.789 1.4937 -3.3345 4.1847 33dop H33 4420 1.387 3.939 4.917 -0.4658 0.4427 -0.6416 33dop C17 4421 1.417 4.050 4.722 -0.1230 -0.3736 -0.2267 33dop H29 4422 1.350 4.133 4.748 3.1023 2.1777 0.5021 33dop H30 4423 1.515 4.093 4.740 -0.1445 -1.1244 1.9021 33dop C16 4424 1.408 4.021 4.572 -0.5759 0.5352 0.1113 33dop H27 4425 1.498 3.964 4.547 -0.5459 0.3012 0.7145 33dop H28 4426 1.321 3.959 4.549 -1.4765 1.9784 -0.4435 33dop C15 4427 1.404 4.141 4.478 0.3307 0.4733 0.6042 33dop H25 4428 1.319 4.208 4.495 0.8665 1.1485 0.6914 33dop H26 4429 1.497 4.195 4.497 0.3042 1.7455 -2.2299 33dop C14 4430 1.388 4.091 4.331 1.1699 -0.4244 -0.6568 33dop H23 4431 1.459 4.014 4.299 1.2654 -0.8881 0.6323 33dop H24 4432 1.287 4.049 4.321 0.3680 0.8416 1.5144 33dop C13 4433 1.389 4.215 4.238 -0.3421 0.7210 0.3173 33dop H21 4434 1.355 4.178 4.141 -0.4371 0.5517 0.4141 33dop H22 4435 1.349 4.304 4.285 0.6422 1.3578 -0.0148 33dop C12 4436 1.536 4.266 4.207 -0.0736 0.3085 0.1283 33dop H19 4437 1.586 4.292 4.300 -0.4261 1.1654 0.0923 33dop H20 4438 1.595 4.192 4.152 0.3555 1.3964 -0.9151 33dop C11 4439 1.526 4.390 4.120 0.0097 -0.1290 -0.3696 33dop H17 4440 1.458 4.368 4.038 0.5056 1.8950 -1.3771 33dop H18 4441 1.471 4.466 4.175 -1.1636 -0.7250 -0.6876 33dop C10 4442 1.652 4.444 4.060 0.2383 -0.2232 0.5569 33dop H16 4443 1.649 4.425 3.953 0.3568 0.2654 0.4622 33dop C9 4444 1.746 4.510 4.127 -0.2570 -0.2558 -0.2694 33dop H15 4445 1.825 4.553 4.066 -1.6093 0.9220 -1.2808 33dop C8 4446 1.729 4.547 4.274 -0.3840 0.0479 0.5071 33dop H13 4447 1.713 4.655 4.272 -0.3954 0.0451 -1.5028 33dop H14 4448 1.649 4.493 4.326 -0.3384 -2.0626 -1.4737 33dop C7 4449 1.858 4.523 4.355 0.3425 0.1693 0.1042 33dop H11 4450 1.874 4.416 4.359 -0.8329 0.0329 2.8601 33dop H12 4451 1.942 4.575 4.307 0.0435 1.9803 1.4377 33dop C6 4452 1.841 4.578 4.501 0.8432 -0.6905 0.3786 33dop H9 4453 1.847 4.686 4.493 2.1917 -0.8481 -1.0462 33dop H10 4454 1.741 4.551 4.537 -0.0483 0.3877 -1.2102 33dop C5 4455 1.956 4.530 4.594 0.0153 -0.5050 0.6151 33dop H7 4456 1.966 4.422 4.579 0.5134 -0.7725 2.6381 33dop H8 4457 2.044 4.579 4.553 -0.9927 1.6346 0.9034 33dop C4 4458 1.943 4.575 4.739 0.6763 0.4508 -0.2267 33dop H5 4459 1.872 4.509 4.790 -0.2562 1.1745 -0.5651 33dop H6 4460 2.039 4.548 4.784 1.3702 1.4694 -1.0741 33dop C3 4461 1.899 4.723 4.755 0.5807 -0.1295 0.7024 33dop H3 4462 1.975 4.788 4.711 -0.7516 0.1922 -1.2491 33dop H4 4463 1.807 4.734 4.697 0.3578 -0.1919 1.0405 33dop C2 4464 1.881 4.750 4.905 -0.1179 -0.1750 1.2052 33dop H1 4465 1.810 4.684 4.955 -1.1716 1.1191 1.4853 33dop H2 4466 1.978 4.740 4.954 0.3866 0.8655 0.4489 33dop C1 4467 1.831 4.887 4.919 -1.0009 -0.5944 -0.3281 33dop O1 4468 1.910 4.981 4.934 -0.4891 -0.9131 -0.1941 33dop O7 4469 1.695 4.882 4.924 0.1169 -0.4165 0.3576 33dop C26 4470 1.633 5.004 4.982 -0.5683 -0.8245 -0.2518 33dop H50 4471 1.699 5.068 5.041 -0.1305 -1.2960 -0.2167 33dop H51 4472 1.595 5.070 4.904 -3.3431 0.4163 1.9586 33dop C25 4473 1.518 4.962 5.073 0.2045 -0.3991 -0.3047 33dop C24 4474 1.582 4.872 5.181 -0.5405 -0.0019 -0.3924 33dop O4 4475 1.497 4.840 5.290 -0.0655 0.2706 -0.2370 33dop P1 4476 1.494 4.916 5.427 0.0653 -0.1597 0.1752 33dop O2 4477 1.598 5.017 5.429 0.1708 -0.0892 0.1552 33dop O3 4478 1.366 4.988 5.468 -0.5678 0.9677 -0.2539 33dop O5 4479 1.519 4.794 5.526 -0.5435 -0.2329 0.4659 33dop C23 4480 1.636 4.719 5.500 0.1382 1.0133 -0.2155 33dop C19 4481 1.661 4.620 5.614 -0.2782 -0.4003 -0.4411 33dop N1 4482 1.798 4.547 5.620 0.3604 0.2387 0.2491 33dop C20 4483 1.801 4.441 5.728 -0.0557 0.3026 0.2468 33dop H36 4484 1.719 4.370 5.719 0.9969 -0.7193 -2.0547 33dop H37 4485 1.806 4.497 5.822 -2.3487 1.7297 -0.4208 33dop H38 4486 1.896 4.392 5.703 0.0611 0.6533 0.0014 33dop C21 4487 1.913 4.642 5.639 -0.1636 0.3901 0.0591 33dop H39 4488 1.911 4.675 5.743 -1.6773 -1.2946 0.6289 33dop H40 4489 1.906 4.730 5.576 0.8018 1.6849 1.6699 33dop H41 4490 2.004 4.582 5.627 -0.4495 -0.1059 0.3321 33dop C22 4491 1.813 4.467 5.501 -0.6320 0.4172 0.3560 33dop H42 4492 1.735 4.391 5.493 -0.6385 0.4580 0.0305 33dop H43 4493 1.908 4.414 5.510 -0.6324 -0.6146 -3.7591 33dop H44 4494 1.809 4.542 5.422 -1.1608 -1.9872 -2.0735 33dop H34 4495 1.645 4.668 5.711 -0.0983 -0.7970 -0.2127 33dop H35 4496 1.586 4.541 5.612 0.2381 -0.8984 -0.1831 33dop H45 4497 1.628 4.670 5.403 0.6602 1.0815 -0.2995 33dop H46 4498 1.717 4.791 5.488 1.0951 -0.0739 -0.4976 33dop H47 4499 1.610 4.778 5.133 0.6115 0.1822 -0.1321 33dop H48 4500 1.678 4.914 5.214 -0.5261 1.5125 -2.2078 33dop H49 4501 1.481 5.046 5.133 2.1712 -0.7374 1.4915 33dop O6 4502 1.410 4.886 5.010 -0.2289 0.4869 0.1769 33dop C27 4503 1.315 4.950 4.944 -0.7942 -0.5920 -0.8259 33dop O8 4504 1.308 5.070 4.946 -0.0286 -0.3042 0.2120 33dop C28 4505 1.217 4.862 4.870 -0.2116 0.2944 -0.6952 33dop H52 4506 1.144 4.826 4.944 0.2740 -1.5454 -1.0617 33dop H53 4507 1.263 4.773 4.827 -1.6873 -1.3220 0.8607 33dop C29 4508 1.126 4.932 4.771 -0.6613 -0.9603 0.3684 33dop H54 4509 1.177 4.986 4.691 -1.1728 0.0212 0.6948 33dop H55 4510 1.079 5.015 4.824 -0.4682 -0.2921 -0.4890 33dop C30 4511 1.019 4.836 4.711 -0.3541 0.0880 -0.2780 33dop H56 4512 0.966 4.796 4.798 2.4732 0.0763 1.5769 33dop H57 4513 1.069 4.750 4.665 -2.3556 -0.8886 -0.7489 33dop C31 4514 0.914 4.901 4.614 0.2016 -0.0191 0.3164 33dop H58 4515 0.962 4.941 4.524 0.7550 -2.0573 -0.3490 33dop H59 4516 0.876 4.986 4.671 2.0658 1.4760 -0.5357 33dop C32 4517 0.806 4.797 4.573 -0.2152 1.0235 -0.4904 33dop H60 4518 0.768 4.745 4.662 3.0104 0.8445 0.9336 33dop H61 4519 0.851 4.720 4.510 -0.2214 -1.0126 1.8132 33dop C33 4520 0.688 4.863 4.502 0.0556 0.2058 -0.2351 33dop H62 4521 0.668 4.962 4.544 0.6162 0.1714 0.1187 33dop H63 4522 0.598 4.805 4.524 0.4936 -0.0174 1.0233 33dop C34 4523 0.702 4.855 4.347 0.2690 0.1249 0.5016 33dop H64 4524 0.608 4.873 4.294 0.2419 -1.6789 -0.1421 33dop H65 4525 0.724 4.750 4.328 -1.8002 -0.1116 -0.9985 33dop C35 4526 0.809 4.943 4.285 -0.8731 0.5331 0.5591 33dop H66 4527 0.827 5.036 4.338 1.4526 1.1511 -1.1380 33dop C36 4528 0.907 4.897 4.201 0.3996 0.2351 0.6635 33dop H67 4529 0.990 4.960 4.169 1.3896 -1.0555 0.6011 33dop C37 4530 0.921 4.761 4.145 0.4525 0.3757 0.0162 33dop H68 4531 0.838 4.694 4.170 0.3268 -0.1011 -1.5852 33dop H69 4532 1.011 4.709 4.178 -2.0883 -3.6051 1.4734 33dop C38 4533 0.926 4.773 3.986 -0.2265 -0.3791 -0.3893 33dop H70 4534 1.007 4.845 3.975 -1.6391 1.5168 0.9714 33dop H71 4535 0.838 4.823 3.946 1.2870 1.8330 -1.1387 33dop C39 4536 0.942 4.643 3.925 -0.2832 -0.0837 0.4570 33dop H72 4537 0.867 4.585 3.980 -2.6766 2.0933 -0.2979 33dop H73 4538 1.043 4.606 3.942 0.3039 0.7825 -1.0341 33dop C40 4539 0.909 4.642 3.777 -0.6718 -0.0138 0.4066 33dop H74 4540 0.978 4.708 3.723 -0.7073 0.4902 0.9642 33dop H75 4541 0.808 4.678 3.758 -0.1706 -0.1290 -3.1488 33dop C41 4542 0.926 4.496 3.724 -0.5627 0.2191 -0.1698 33dop H76 4543 0.887 4.440 3.809 0.3815 -1.4806 -0.8088 33dop H77 4544 1.031 4.469 3.709 -1.2568 -2.4343 -0.6646 33dop C42 4545 0.845 4.469 3.599 0.3735 0.2973 0.2981 33dop H78 4546 0.877 4.534 3.517 1.5449 0.2687 0.7111 33dop H79 4547 0.737 4.485 3.605 0.5255 2.2886 -1.1902 33dop C43 4548 0.865 4.321 3.554 -0.3448 -0.2553 -0.3444 33dop H80 4549 0.797 4.298 3.471 1.4380 0.0417 -1.9592 33dop H81 4550 0.848 4.243 3.628 -0.0546 -2.5358 -2.5451 33dop C44 4551 1.009 4.300 3.500 0.0026 0.2921 0.1950 33dop H82 4552 1.087 4.312 3.576 -1.0818 -0.7870 1.5188 33dop H83 4553 1.022 4.368 3.415 -1.9941 0.6125 0.0974 33dop H84 4554 1.010 4.199 3.458 -0.6639 1.0419 -1.7513 34dop C18 4555 3.094 0.147 4.948 0.1943 0.1542 -0.4475 34dop H31 4556 3.172 0.097 5.006 1.3220 1.5201 -0.7222 34dop H32 4557 3.001 0.107 4.988 1.3505 -2.6043 -0.3047 34dop H33 4558 3.090 0.256 4.955 0.2339 0.2385 -1.5028 34dop C17 4559 3.112 0.107 4.802 -0.0198 -0.2984 -0.1574 34dop H29 4560 3.210 0.147 4.775 -0.1177 -0.5748 -0.9308 34dop H30 4561 3.117 -0.002 4.799 0.9968 -0.3772 2.1930 34dop C16 4562 3.005 0.157 4.707 -0.6683 -0.3544 0.1907 34dop H27 4563 2.906 0.124 4.740 -0.7334 0.8475 1.2910 34dop H28 4564 3.001 0.265 4.702 -1.3050 -0.4037 -0.4256 34dop C15 4565 3.039 0.112 4.565 0.0514 0.1455 0.3319 34dop H25 4566 2.978 0.168 4.494 -1.0704 0.4582 1.5092 34dop H26 4567 3.145 0.127 4.543 0.2149 -2.7418 -1.2224 34dop C14 4568 3.005 -0.038 4.537 -0.2154 -0.4707 -0.6397 34dop H23 4569 3.062 -0.101 4.606 -0.8273 -1.5945 -1.1423 34dop H24 4570 2.899 -0.048 4.561 0.1245 -1.6372 0.5076 34dop C13 4571 3.040 -0.086 4.393 -0.0988 -0.1781 0.2620 34dop H21 4572 2.975 -0.032 4.323 -0.1097 -1.5049 -0.7823 34dop H22 4573 3.141 -0.060 4.360 -0.5219 -0.1532 -1.0400 34dop C12 4574 3.012 -0.233 4.379 -0.0039 -0.1645 -0.1261 34dop H19 4575 3.079 -0.282 4.449 -0.3419 -0.4507 0.0029 34dop H20 4576 2.908 -0.244 4.410 -0.1923 -1.1055 -1.0262 34dop C11 4577 3.036 -0.284 4.237 -0.3655 0.1517 0.1488 34dop H17 4578 3.070 -0.200 4.176 1.5178 -0.8545 -0.2713 34dop H18 4579 3.119 -0.356 4.234 -0.7110 -0.2248 -0.4408 34dop C10 4580 2.916 -0.355 4.178 -0.3014 0.3450 0.1621 34dop H16 4581 2.925 -0.463 4.181 0.7461 0.2061 -3.4161 34dop C9 4582 2.824 -0.300 4.104 -0.4112 -0.9472 0.0200 34dop H15 4583 2.757 -0.363 4.047 -0.6748 0.9771 -1.9503 34dop C8 4584 2.808 -0.153 4.079 -0.3417 -0.0196 -0.5779 34dop H13 4585 2.832 -0.104 4.173 0.4035 -3.0364 0.9382 34dop H14 4586 2.868 -0.122 3.994 -0.6282 0.2500 -0.6865 34dop C7 4587 2.661 -0.134 4.031 0.6280 0.2222 0.0927 34dop H11 4588 2.643 -0.027 4.016 1.9151 0.3877 -0.4063 34dop H12 4589 2.648 -0.192 3.940 -0.4884 1.4053 -0.5414 34dop C6 4590 2.567 -0.186 4.142 -0.9521 0.8226 0.4041 34dop H9 4591 2.553 -0.290 4.113 0.0346 1.3290 -2.1396 34dop H10 4592 2.600 -0.177 4.246 -3.4242 -0.1232 1.3416 34dop C5 4593 2.428 -0.118 4.145 -0.2745 0.6391 -0.2394 34dop H7 4594 2.438 -0.011 4.161 2.4241 0.8491 -2.6710 34dop H8 4595 2.379 -0.132 4.048 -1.4292 1.9128 0.1204 34dop C4 4596 2.345 -0.183 4.259 -0.3064 -0.1662 0.0949 34dop H5 4597 2.355 -0.290 4.242 1.1070 0.0641 -0.6797 34dop H6 4598 2.393 -0.160 4.355 0.1719 -0.0802 -0.1626 34dop C3 4599 2.195 -0.142 4.257 0.0461 -0.3416 -0.4292 34dop H3 4600 2.190 -0.036 4.282 1.6328 0.0862 -1.7176 34dop H4 4601 2.149 -0.138 4.158 0.9038 1.7732 -0.7958 34dop C2 4602 2.117 -0.224 4.358 -0.4722 -0.2115 0.3529 34dop H1 4603 2.017 -0.181 4.353 0.1042 1.2534 1.0605 34dop H2 4604 2.118 -0.326 4.318 -0.9303 0.1425 -0.5565 34dop C1 4605 2.169 -0.211 4.503 0.0250 -0.7973 -0.0584 34dop O1 4606 2.227 -0.299 4.565 0.2524 0.4593 0.0463 34dop O7 4607 2.140 -0.089 4.556 0.1409 0.0501 -0.6437 34dop C26 4608 2.206 -0.051 4.680 0.3811 0.4483 -0.4487 34dop H50 4609 2.185 0.052 4.709 1.0574 0.2574 0.8085 34dop H51 4610 2.187 -0.117 4.765 2.2612 0.8314 0.3195 34dop C25 4611 2.366 -0.045 4.660 -0.1088 -0.8497 -0.4990 34dop C24 4612 2.430 -0.026 4.800 -0.2019 -0.3032 -0.4902 34dop O4 4613 2.399 0.103 4.857 -0.4147 0.0952 0.0851 34dop P1 4614 2.470 0.145 4.993 -0.2036 0.1998 0.2542 34dop O2 4615 2.394 0.256 5.061 0.2182 -0.1973 -0.1628 34dop O3 4616 2.492 0.036 5.093 0.8204 0.5588 0.1411 34dop O5 4617 2.616 0.186 4.941 0.2246 0.0447 -0.1721 34dop C23 4618 2.723 0.238 5.022 -0.8338 0.3797 0.4339 34dop C19 4619 2.756 0.157 5.149 -0.4746 -0.2096 -0.2651 34dop N1 4620 2.825 0.243 5.251 0.5852 0.2753 0.0427 34dop C20 4621 2.712 0.324 5.314 0.2859 -0.0625 -0.4168 34dop H36 4622 2.675 0.399 5.245 -0.4903 -0.0607 -0.0093 34dop H37 4623 2.748 0.375 5.404 -1.2364 0.9528 -0.3519 34dop H38 4624 2.634 0.260 5.355 1.0186 -0.7863 -0.1040 34dop C21 4625 2.922 0.343 5.194 0.4510 -0.1498 -0.8028 34dop H39 4626 2.883 0.427 5.136 -0.2390 -0.5771 -0.9673 34dop H40 4627 2.987 0.291 5.123 -0.3481 0.0138 -1.6747 34dop H41 4628 2.984 0.381 5.276 -0.8088 2.4145 -0.9618 34dop C22 4629 2.897 0.161 5.351 0.2375 -0.7136 0.3331 34dop H42 4630 2.926 0.230 5.430 -3.3104 -0.0290 1.2240 34dop H43 4631 2.989 0.117 5.312 0.0143 -1.1572 0.2921 34dop H44 4632 2.834 0.082 5.394 0.1878 -0.5491 0.5624 34dop H34 4633 2.671 0.097 5.182 -2.5672 2.0945 -1.1134 34dop H35 4634 2.830 0.087 5.108 -0.4795 -1.1625 1.2722 34dop H45 4635 2.803 0.265 4.953 -0.5006 0.4417 0.8409 34dop H46 4636 2.674 0.330 5.053 -0.9410 0.6375 -0.4604 34dop H47 4637 2.388 -0.091 4.878 1.1057 -0.3914 0.1528 34dop H48 4638 2.538 -0.037 4.799 -0.1317 0.0081 -2.7227 34dop H49 4639 2.406 -0.140 4.624 1.6452 -0.7045 0.9298 34dop O6 4640 2.410 0.062 4.568 0.2377 0.5588 0.2880 34dop C27 4641 2.533 0.064 4.522 0.3897 0.1453 -0.5887 34dop O8 4642 2.606 -0.030 4.542 0.1560 -0.2840 0.1991 34dop C28 4643 2.570 0.179 4.439 0.1729 -0.6328 0.0536 34dop H52 4644 2.603 0.257 4.509 1.2399 -1.2916 0.2995 34dop H53 4645 2.477 0.206 4.388 0.1256 -1.8352 -0.5236 34dop C29 4646 2.680 0.149 4.338 0.1696 0.1195 0.1798 34dop H54 4647 2.643 0.068 4.274 -0.6255 -0.9392 1.9038 34dop H55 4648 2.774 0.123 4.387 -0.5871 0.8032 2.0654 34dop C30 4649 2.718 0.269 4.254 -0.5419 0.0125 0.0556 34dop H56 4650 2.626 0.300 4.204 1.3883 0.5877 -3.4637 34dop H57 4651 2.785 0.243 4.171 -2.3803 0.9928 -1.8499 34dop C31 4652 2.787 0.393 4.327 0.0958 -0.2467 -0.1071 34dop H58 4653 2.874 0.359 4.385 1.1624 -1.2591 -2.1851 34dop H59 4654 2.718 0.442 4.395 -1.6581 -1.0978 -1.2097 34dop C32 4655 2.831 0.490 4.219 0.1611 -0.6330 -0.0522 34dop H60 4656 2.741 0.525 4.167 0.8239 0.5879 -0.4029 34dop H61 4657 2.889 0.428 4.150 -1.0710 1.4106 -3.1486 34dop C33 4658 2.932 0.597 4.274 0.3390 0.4300 0.1261 34dop H62 4659 3.010 0.541 4.325 -0.4021 -1.2479 -0.5193 34dop H63 4660 2.888 0.659 4.354 -0.6970 -1.5784 1.1888 34dop C34 4661 3.002 0.672 4.164 0.0883 -0.8467 0.2882 34dop H64 4662 3.010 0.606 4.077 -2.5862 -1.7606 0.6268 34dop H65 4663 3.102 0.688 4.204 0.2339 -0.3187 -0.2749 34dop C35 4664 2.938 0.810 4.131 -0.2671 0.5252 0.5293 34dop H66 4665 2.919 0.869 4.221 -2.4954 0.0770 0.4008 34dop C36 4666 2.897 0.855 4.012 0.6348 -0.2440 0.1800 34dop H67 4667 2.841 0.948 4.008 -1.7147 -1.5806 -0.0055 34dop C37 4668 2.921 0.792 3.877 1.1064 0.0749 -0.0967 34dop H68 4669 2.856 0.839 3.803 0.8008 -3.0011 -1.9479 34dop H69 4670 2.877 0.693 3.891 -1.1207 0.7448 -1.7951 34dop C38 4671 3.062 0.775 3.824 -0.4061 -0.1779 -0.4294 34dop H70 4672 3.061 0.706 3.739 0.3830 -0.4005 -0.2658 34dop H71 4673 3.130 0.733 3.899 1.1101 0.6852 -1.2661 34dop C39 4674 3.122 0.912 3.780 0.5124 0.1898 -0.2280 34dop H72 4675 3.132 0.960 3.878 -4.7045 0.2576 0.5606 34dop H73 4676 3.056 0.973 3.718 -1.2813 -0.2189 1.1865 34dop C40 4677 3.259 0.909 3.713 -0.4534 0.4132 -0.3278 34dop H74 4678 3.330 0.836 3.753 1.1858 0.6159 -2.6563 34dop H75 4679 3.310 1.004 3.730 -0.1202 0.4681 -1.5610 34dop C41 4680 3.247 0.881 3.564 -0.2277 -1.0774 -0.5447 34dop H76 4681 3.200 0.966 3.516 1.7040 -0.2195 -1.0253 34dop H77 4682 3.194 0.786 3.555 -0.0343 -1.1683 -0.7285 34dop C42 4683 3.383 0.871 3.493 0.4501 0.6382 0.7348 34dop H78 4684 3.457 0.803 3.536 2.2327 1.5774 -0.6924 34dop H79 4685 3.436 0.966 3.494 -0.8566 1.4968 -1.9233 34dop C43 4686 3.365 0.848 3.341 0.0914 0.4021 -0.2722 34dop H80 4687 3.451 0.867 3.277 0.9620 -1.1989 0.3891 34dop H81 4688 3.295 0.922 3.300 -0.8773 -1.2565 -1.7926 34dop C44 4689 3.318 0.708 3.308 0.3275 -1.0078 -0.3425 34dop H82 4690 3.396 0.645 3.352 0.7137 -0.2365 0.1134 34dop H83 4691 3.332 0.694 3.201 1.9143 0.2310 -0.3517 34dop H84 4692 3.218 0.680 3.341 1.4623 -1.8164 2.8559 35dop C18 4693 3.911 0.351 3.168 -0.7353 -0.0527 0.0999 35dop H31 4694 3.917 0.459 3.163 1.5277 -0.0132 1.9995 35dop H32 4695 3.968 0.302 3.089 -2.0648 0.0673 -0.9768 35dop H33 4696 3.967 0.333 3.260 -2.4843 1.6448 1.5773 35dop C17 4697 3.765 0.302 3.163 -0.1559 0.0965 -0.5667 35dop H29 4698 3.714 0.346 3.077 -1.2025 -0.9470 -0.4973 35dop H30 4699 3.762 0.194 3.149 -0.3210 0.2748 -2.0239 35dop C16 4700 3.687 0.343 3.293 0.4096 0.0881 0.5604 35dop H27 4701 3.687 0.452 3.300 2.0778 0.1832 -0.3734 35dop H28 4702 3.584 0.313 3.274 0.4175 1.8196 -2.8486 35dop C15 4703 3.745 0.287 3.424 0.1111 0.0573 -0.1117 35dop H25 4704 3.755 0.178 3.419 -1.4303 -0.2869 2.4755 35dop H26 4705 3.849 0.318 3.432 1.0041 -2.9895 3.0837 35dop C14 4706 3.659 0.321 3.543 -0.2284 0.1014 -0.3064 35dop H23 4707 3.700 0.288 3.639 0.8248 -0.2190 -0.8477 35dop H24 4708 3.658 0.427 3.568 1.0909 0.0164 0.2031 35dop C13 4709 3.513 0.264 3.530 -0.6647 0.2876 -0.2902 35dop H21 4710 3.464 0.317 3.448 1.9776 2.2677 -0.7011 35dop H22 4711 3.507 0.158 3.505 -0.4330 -0.0669 1.1208 35dop C12 4712 3.436 0.285 3.666 0.0486 0.3463 -0.0491 35dop H19 4713 3.340 0.234 3.654 -0.6810 1.4916 0.7601 35dop H20 4714 3.482 0.226 3.745 -1.1131 -0.4489 0.0604 35dop C11 4715 3.410 0.436 3.689 0.4470 0.5797 -0.2049 35dop H17 4716 3.503 0.493 3.697 1.8363 -1.6689 0.4890 35dop H18 4717 3.345 0.474 3.610 -2.6624 -0.7361 1.5452 35dop C10 4718 3.327 0.447 3.819 0.8035 0.6323 0.3104 35dop H16 4719 3.222 0.424 3.802 1.7900 -3.4215 -1.6184 35dop C9 4720 3.368 0.491 3.941 -0.5691 -1.1732 0.2234 35dop H15 4721 3.290 0.502 4.016 0.5908 3.1348 1.0595 35dop C8 4722 3.516 0.526 3.982 -0.8770 0.0996 0.5155 35dop H13 4723 3.562 0.585 3.903 -1.4629 -0.5903 -0.3537 35dop H14 4724 3.522 0.597 4.065 1.7599 -0.0381 0.5391 35dop C7 4725 3.594 0.389 4.006 -0.2294 0.6646 -0.4346 35dop H11 4726 3.569 0.324 4.090 0.9230 -2.3792 -2.2726 35dop H12 4727 3.563 0.328 3.920 -0.5648 -1.6068 1.2054 35dop C6 4728 3.743 0.391 4.022 0.5018 -0.5009 -0.1400 35dop H9 4729 3.780 0.288 4.011 -1.0253 -1.3457 1.8585 35dop H10 4730 3.788 0.456 3.948 1.1108 0.0067 0.6683 35dop C5 4731 3.784 0.459 4.157 -0.5695 0.1141 -0.0701 35dop H7 4732 3.893 0.453 4.150 -0.7112 -1.0491 -2.2264 35dop H8 4733 3.747 0.561 4.156 -1.5272 -0.2021 0.7844 35dop C4 4734 3.740 0.379 4.278 0.8646 -1.0072 0.2329 35dop H5 4735 3.631 0.373 4.284 0.8638 0.1175 2.3987 35dop H6 4736 3.787 0.281 4.281 0.5875 -1.1206 2.2416 35dop C3 4737 3.772 0.451 4.411 0.0576 -0.5392 0.1514 35dop H3 4738 3.723 0.548 4.410 1.7140 0.3311 -0.2136 35dop H4 4739 3.740 0.393 4.498 1.9222 -2.9192 -0.6149 35dop C2 4740 3.918 0.484 4.425 -0.1622 0.0641 -0.4008 35dop H1 4741 3.980 0.406 4.381 -0.1169 -1.5242 2.2647 35dop H2 4742 3.942 0.572 4.366 1.0792 -0.7589 -1.1628 35dop C1 4743 3.945 0.518 4.568 0.3993 0.0286 0.2265 35dop O1 4744 3.911 0.446 4.664 0.2601 0.1128 -0.1545 35dop O7 4745 4.011 0.638 4.581 0.1264 0.7466 0.0396 35dop C26 4746 4.032 0.686 4.720 0.5734 -0.0722 -0.0570 35dop H50 4747 4.041 0.794 4.711 0.4601 -0.0862 -0.3741 35dop H51 4748 3.941 0.672 4.778 -0.4388 -0.6073 -1.6816 35dop C25 4749 4.153 0.620 4.782 0.0072 0.5490 0.2477 35dop C24 4750 4.170 0.668 4.925 -0.5884 -0.3071 -0.3445 35dop O4 4751 4.254 0.570 5.003 -0.1774 0.3769 0.2549 35dop P1 4752 4.295 0.596 5.150 -0.5283 -0.1269 0.0305 35dop O2 4753 4.420 0.671 5.171 0.1292 0.4115 -0.6225 35dop O3 4754 4.194 0.662 5.234 -0.1876 -0.1829 -0.2182 35dop O5 4755 4.328 0.443 5.195 0.1369 -0.0791 -0.2108 35dop C23 4756 4.455 0.391 5.171 0.1338 0.1030 0.3002 35dop C19 4757 4.450 0.239 5.211 0.7229 0.5828 -0.2730 35dop N1 4758 4.578 0.165 5.193 -0.4966 -0.4057 0.7329 35dop C20 4759 4.692 0.229 5.268 0.5553 0.2399 -0.1531 35dop H36 4760 4.664 0.200 5.369 0.0415 1.7276 0.1597 35dop H37 4761 4.701 0.338 5.269 1.6320 0.1834 2.1965 35dop H38 4762 4.788 0.187 5.239 1.5044 2.3411 -0.2310 35dop C21 4763 4.620 0.164 5.047 -0.0017 0.4408 0.3109 35dop H39 4764 4.710 0.104 5.039 1.6475 2.6120 1.5333 35dop H40 4765 4.644 0.267 5.019 1.4186 -0.0352 -0.2897 35dop H41 4766 4.546 0.119 4.980 -1.0600 -1.4586 2.5856 35dop C22 4767 4.542 0.019 5.224 0.1936 0.0371 -0.0546 35dop H42 4768 4.517 0.005 5.329 -1.2333 0.8867 -0.2477 35dop H43 4769 4.620 -0.049 5.190 -1.4021 -2.0662 0.3314 35dop H44 4770 4.451 -0.012 5.173 0.8392 -0.7316 -0.7699 35dop H34 4771 4.426 0.222 5.316 2.1768 0.0958 -0.0095 35dop H35 4772 4.384 0.181 5.145 0.1559 -0.3124 1.0409 35dop H45 4773 4.482 0.409 5.066 3.0630 -0.2501 0.9053 35dop H46 4774 4.536 0.443 5.222 0.1338 1.5472 -1.0803 35dop H47 4775 4.213 0.767 4.942 0.3381 -0.8767 0.7827 35dop H48 4776 4.073 0.672 4.974 -0.6163 -0.5710 -0.3746 35dop H49 4777 4.133 0.513 4.772 -4.1761 1.1432 0.5169 35dop O6 4778 4.272 0.646 4.707 0.8299 0.1783 0.4890 35dop C27 4779 4.320 0.772 4.684 0.9174 -0.2607 -0.5960 35dop O8 4780 4.279 0.874 4.736 -0.4528 -0.0250 0.0091 35dop C28 4781 4.447 0.779 4.597 0.2835 0.1638 -0.1647 35dop H52 4782 4.504 0.687 4.615 -0.0172 -0.0188 -0.1383 35dop H53 4783 4.507 0.860 4.638 -1.7226 1.0814 1.1020 35dop C29 4784 4.420 0.804 4.444 -0.2251 -0.1789 0.0632 35dop H54 4785 4.515 0.830 4.397 -0.3340 1.9589 0.9141 35dop H55 4786 4.358 0.893 4.432 -0.2823 -0.1979 0.2170 35dop C30 4787 4.351 0.684 4.375 0.1883 -0.6196 -0.0887 35dop H56 4788 4.250 0.679 4.417 -0.5088 -1.9205 -1.7743 35dop H57 4789 4.404 0.591 4.397 1.4045 0.5697 2.3880 35dop C31 4790 4.353 0.718 4.230 -0.1874 0.7870 0.5491 35dop H58 4791 4.457 0.705 4.197 0.7405 3.5239 2.0757 35dop H59 4792 4.316 0.818 4.209 -2.8842 -0.1993 0.2332 35dop C32 4793 4.264 0.624 4.140 0.1073 -0.0270 0.3409 35dop H60 4794 4.162 0.661 4.138 0.2527 0.3762 -2.1429 35dop H61 4795 4.276 0.526 4.186 0.8414 -1.0347 -1.8816 35dop C33 4796 4.307 0.607 3.996 -0.8183 -0.2945 0.3444 35dop H62 4797 4.257 0.527 3.941 -1.2841 -1.2623 2.0946 35dop H63 4798 4.413 0.579 4.002 -0.5841 0.7201 1.0887 35dop C34 4799 4.280 0.738 3.910 -1.0769 -0.3507 -0.2062 35dop H64 4800 4.335 0.818 3.958 0.0153 -0.2553 -1.5535 35dop H65 4801 4.175 0.767 3.915 -0.9124 0.0831 0.9067 35dop C35 4802 4.337 0.718 3.766 0.0460 0.0187 -0.3213 35dop H66 4803 4.437 0.757 3.746 1.2624 -2.7436 0.0107 35dop C36 4804 4.267 0.662 3.666 -0.2556 -0.1017 -0.1133 35dop H67 4805 4.311 0.656 3.566 0.4287 1.1102 0.0962 35dop C37 4806 4.126 0.613 3.673 0.1078 0.2867 0.2081 35dop H68 4807 4.104 0.569 3.770 1.5030 -4.2944 -1.2974 35dop H69 4808 4.119 0.529 3.604 -1.0443 0.7818 -0.2958 35dop C38 4809 4.020 0.717 3.622 1.1523 0.0570 -0.7045 35dop H70 4810 4.064 0.775 3.541 -0.5240 0.9529 -1.0339 35dop H71 4811 3.991 0.775 3.709 -0.4416 -2.5414 0.6487 35dop C39 4812 3.888 0.659 3.562 0.8627 0.2113 -0.7718 35dop H72 4813 3.840 0.580 3.621 -1.2910 2.7352 1.0823 35dop H73 4814 3.914 0.601 3.473 0.6807 -0.9633 -0.0880 35dop C40 4815 3.789 0.772 3.519 -0.3599 -0.4202 0.2944 35dop H74 4816 3.848 0.863 3.502 0.3496 -0.5309 1.9281 35dop H75 4817 3.715 0.799 3.594 0.8427 0.0540 1.3641 35dop C41 4818 3.719 0.754 3.382 -0.3934 -0.1203 0.2214 35dop H76 4819 3.675 0.852 3.364 0.6713 0.3175 -0.0622 35dop H77 4820 3.654 0.666 3.385 -1.3194 0.5558 0.3951 35dop C42 4821 3.801 0.743 3.253 -0.6117 -0.3097 -0.6952 35dop H78 4822 3.872 0.660 3.257 3.7014 3.0483 1.0775 35dop H79 4823 3.867 0.830 3.246 0.4550 -0.7477 2.2670 35dop C43 4824 3.712 0.730 3.131 -0.0951 -0.0860 0.3079 35dop H80 4825 3.621 0.791 3.138 -0.8503 -0.8664 -1.8332 35dop H81 4826 3.675 0.627 3.124 0.5212 -0.2299 -1.3419 35dop C44 4827 3.781 0.749 2.996 -0.0713 0.5400 0.5262 35dop H82 4828 3.873 0.691 3.003 -0.0659 0.6894 1.9510 35dop H83 4829 3.797 0.855 2.972 -2.1147 0.9042 0.5894 35dop H84 4830 3.725 0.704 2.913 -0.2188 1.6809 -0.0269 36dop C18 4831 4.291 5.025 2.962 0.4501 0.0033 0.1001 36dop H31 4832 4.395 5.001 2.987 0.1194 -1.5872 0.0895 36dop H32 4833 4.285 5.134 2.957 -0.2167 -0.0155 0.5109 36dop H33 4834 4.267 4.981 2.865 0.9141 -0.4895 0.1972 36dop C17 4835 4.203 4.975 3.072 -0.2670 0.3009 -0.6210 36dop H29 4836 4.101 5.008 3.052 0.2344 2.7030 0.3581 36dop H30 4837 4.208 4.866 3.081 0.5794 0.3920 0.2692 36dop C16 4838 4.249 5.022 3.212 0.1118 0.2015 0.7664 36dop H27 4839 4.335 4.962 3.241 -0.1078 -0.9003 -0.7671 36dop H28 4840 4.289 5.123 3.199 0.8266 0.1862 2.5489 36dop C15 4841 4.129 5.024 3.312 0.2251 0.0544 0.0249 36dop H25 4842 4.035 5.072 3.283 0.3352 1.1256 1.3437 36dop H26 4843 4.099 4.921 3.335 -0.1585 0.4971 1.6005 36dop C14 4844 4.185 5.082 3.435 0.0510 0.0570 -0.1113 36dop H23 4845 4.253 5.009 3.479 1.5690 0.1261 -2.1794 36dop H24 4846 4.246 5.171 3.414 0.5808 -0.2801 -0.0126 36dop C13 4847 4.071 5.127 3.533 0.1547 0.0880 0.0582 36dop H21 4848 4.007 5.194 3.476 -0.3619 -0.3874 0.0767 36dop H22 4849 4.012 5.040 3.562 0.5095 -0.2658 -0.2619 36dop C12 4850 4.119 5.201 3.662 -0.3662 0.1700 -0.5550 36dop H19 4851 4.191 5.138 3.715 -0.9437 0.2313 0.3376 36dop H20 4852 4.156 5.298 3.628 -0.6015 0.3488 -0.3079 36dop C11 4853 3.989 5.229 3.743 -1.1104 0.7520 0.4457 36dop H17 4854 3.915 5.263 3.670 1.1120 -1.0076 -2.9004 36dop H18 4855 3.953 5.130 3.772 2.2048 -0.1841 1.8815 36dop C10 4856 4.001 5.318 3.857 0.3464 -0.1533 -1.3641 36dop H16 4857 3.975 5.421 3.834 -1.7985 -0.2103 0.4902 36dop C9 4858 4.032 5.303 3.985 0.8047 0.0122 0.5805 36dop H15 4859 4.036 5.395 4.043 -1.2727 0.0730 0.7079 36dop C8 4860 4.053 5.170 4.044 -0.1609 0.1400 -0.3655 36dop H13 4861 4.006 5.167 4.142 -1.3444 -3.5379 -0.8571 36dop H14 4862 3.998 5.088 3.996 -0.4165 -0.5088 0.9986 36dop C7 4863 4.209 5.130 4.043 0.0322 -0.0525 0.6077 36dop H11 4864 4.243 5.108 3.942 1.9855 -1.2388 1.4728 36dop H12 4865 4.266 5.218 4.076 1.4424 -0.1080 -1.4887 36dop C6 4866 4.252 5.009 4.117 0.3376 0.2515 0.2351 36dop H9 4867 4.189 4.928 4.079 0.0048 0.1140 1.0376 36dop H10 4868 4.355 4.982 4.096 -0.0682 -0.2196 -1.2257 36dop C5 4869 4.236 5.016 4.272 0.3653 -0.4508 0.1149 36dop H7 4870 4.295 5.100 4.310 1.6131 -0.7188 -1.1916 36dop H8 4871 4.131 5.038 4.294 0.0424 -2.3386 0.5755 36dop C4 4872 4.276 4.888 4.355 -0.5126 0.3667 0.4690 36dop H5 4873 4.212 4.809 4.314 1.1201 0.7951 -3.3150 36dop H6 4874 4.379 4.863 4.331 0.2220 1.1795 2.6047 36dop C3 4875 4.270 4.919 4.508 0.3970 0.4020 -0.3645 36dop H3 4876 4.342 4.995 4.542 2.3868 -0.9606 -1.3258 36dop H4 4877 4.166 4.942 4.532 0.6301 1.2214 -0.0899 36dop C2 4878 4.317 4.794 4.589 0.0164 0.2885 0.4702 36dop H1 4879 4.276 4.703 4.544 0.0007 0.7558 -0.4807 36dop H2 4880 4.425 4.783 4.579 -0.1032 0.1850 -0.7935 36dop C1 4881 4.290 4.798 4.735 -0.8912 -0.7551 -0.4838 36dop O1 4882 4.337 4.880 4.814 0.3567 -0.6328 -0.3595 36dop O7 4883 4.204 4.708 4.776 0.5267 -0.0470 -0.4289 36dop C26 4884 4.143 4.716 4.918 0.5832 -0.3746 -0.5925 36dop H50 4885 4.114 4.612 4.940 -0.4969 -0.0272 -0.2773 36dop H51 4886 4.214 4.760 4.988 -0.7033 1.3237 -0.2971 36dop C25 4887 4.020 4.811 4.933 0.5407 0.2408 0.4635 36dop C24 4888 3.946 4.778 5.069 0.5004 0.0463 0.2606 36dop O4 4889 3.862 4.888 5.118 0.0676 0.0796 -0.1752 36dop P1 4890 3.776 4.850 5.246 0.0992 -0.1323 -0.3195 36dop O2 4891 3.677 4.956 5.289 -0.3663 -0.2751 0.0985 36dop O3 4892 3.701 4.720 5.225 0.1066 0.4475 -0.4103 36dop O5 4893 3.884 4.840 5.360 0.3585 -0.1323 -0.0432 36dop C23 4894 3.953 4.959 5.409 0.1863 0.6909 0.6630 36dop C19 4895 4.070 4.901 5.498 0.3810 0.2704 -0.5617 36dop N1 4896 4.024 4.847 5.630 0.6762 0.3843 -0.3989 36dop C20 4897 3.951 4.948 5.710 0.2125 0.0923 0.1032 36dop H36 4898 3.922 4.905 5.806 -1.7574 -1.7142 -1.2054 36dop H37 4899 4.012 5.037 5.724 -0.7043 1.1301 -2.1024 36dop H38 4900 3.855 4.951 5.658 0.1196 -3.4056 -0.1843 36dop C21 4901 4.157 4.815 5.704 0.2084 -0.5198 -0.1667 36dop H39 4902 4.153 4.794 5.811 1.5509 -0.0055 -0.0031 36dop H40 4903 4.234 4.891 5.694 -0.1988 0.1264 1.3762 36dop H41 4904 4.188 4.728 5.647 1.6079 -1.0455 1.3218 36dop C22 4905 3.943 4.725 5.621 -0.4079 -0.5991 0.1745 36dop H42 4906 3.901 4.686 5.713 -1.1019 -0.2065 0.0346 36dop H43 4907 3.998 4.647 5.568 -0.3893 -0.9761 0.7460 36dop H44 4908 3.854 4.753 5.565 -1.4844 -1.2519 1.5056 36dop H34 4909 4.127 4.818 5.456 1.0099 -0.6135 1.8373 36dop H35 4910 4.130 4.985 5.534 0.7954 -0.8998 1.7054 36dop H45 4911 3.997 5.015 5.325 -1.2572 -1.5652 -1.7529 36dop H46 4912 3.886 5.024 5.466 0.6328 0.8640 0.9983 36dop H47 4913 3.883 4.690 5.054 1.1212 -0.5376 0.9544 36dop H48 4914 4.018 4.750 5.147 -1.8895 0.1678 2.6460 36dop H49 4915 4.052 4.913 4.950 0.5465 0.0203 1.9288 36dop O6 4916 3.921 4.817 4.821 -0.1147 0.0067 0.1969 36dop C27 4917 3.869 4.706 4.761 -0.9069 0.3164 0.5584 36dop O8 4918 3.911 4.593 4.781 0.3504 -0.2398 0.0329 36dop C28 4919 3.772 4.738 4.656 0.2602 -0.4683 -0.4346 36dop H52 4920 3.783 4.844 4.629 1.7301 -0.7462 -1.0502 36dop H53 4921 3.671 4.732 4.697 -0.8051 0.0474 -2.7735 36dop C29 4922 3.787 4.655 4.520 -0.8262 0.7219 -0.2618 36dop H54 4923 3.706 4.679 4.449 0.3992 -0.2208 -2.0676 36dop H55 4924 3.793 4.549 4.546 1.5433 0.8106 -0.2415 36dop C30 4925 3.924 4.665 4.448 -0.7759 -0.1261 0.0410 36dop H56 4926 4.008 4.639 4.513 -3.1824 0.8655 3.8564 36dop H57 4927 3.931 4.769 4.417 -1.0387 -0.2651 -0.4904 36dop C31 4928 3.930 4.571 4.316 0.0390 0.2711 0.0219 36dop H58 4929 3.838 4.591 4.260 0.4563 0.6552 -0.5350 36dop H59 4930 3.949 4.472 4.358 0.9780 0.6764 0.5867 36dop C32 4931 4.055 4.597 4.225 0.1805 0.8225 0.4768 36dop H60 4932 4.146 4.556 4.270 -0.1869 0.6361 1.0648 36dop H61 4933 4.073 4.702 4.199 0.9732 1.0753 1.9183 36dop C33 4934 4.037 4.518 4.095 -0.1464 -1.0431 -0.7181 36dop H62 4935 3.947 4.556 4.045 -0.7669 -1.8318 -0.2284 36dop H63 4936 4.015 4.416 4.128 -0.1409 -0.7989 0.0544 36dop C34 4937 4.164 4.527 4.005 0.9413 0.6928 -0.8001 36dop H64 4938 4.136 4.458 3.925 1.1141 -1.4009 0.8534 36dop H65 4939 4.253 4.483 4.049 0.7434 0.3726 -0.7169 36dop C35 4940 4.217 4.653 3.952 -0.1583 -0.8502 -0.1123 36dop H66 4941 4.262 4.719 4.026 2.0180 -1.0674 -1.1511 36dop C36 4942 4.232 4.681 3.823 -0.2871 -0.3233 0.6505 36dop H67 4943 4.190 4.611 3.752 -1.5533 -0.1516 1.1914 36dop C37 4944 4.284 4.813 3.770 -0.6616 -0.5145 -0.1601 36dop H68 4945 4.217 4.895 3.794 2.2249 1.6427 1.2745 36dop H69 4946 4.272 4.805 3.662 -1.9212 1.7669 -0.2427 36dop C38 4947 4.431 4.838 3.802 -0.6466 -0.3297 0.5039 36dop H70 4948 4.447 4.813 3.907 0.7720 -0.3431 0.3012 36dop H71 4949 4.456 4.943 3.785 0.2975 -0.3960 1.4007 36dop C39 4950 4.521 4.753 3.718 0.1030 0.3371 0.5225 36dop H72 4951 4.477 4.655 3.700 -2.9993 1.9197 -1.2294 36dop H73 4952 4.621 4.746 3.763 1.3158 0.0463 -2.0479 36dop C40 4953 4.547 4.799 3.577 0.0131 -0.4148 0.1050 36dop H74 4954 4.455 4.813 3.521 -0.0727 -1.9777 -0.1861 36dop H75 4955 4.605 4.722 3.526 -0.8955 0.1795 -1.9103 36dop C41 4956 4.638 4.933 3.578 0.0458 -0.0789 0.4134 36dop H76 4957 4.697 4.937 3.670 0.2911 -2.6700 0.4367 36dop H77 4958 4.573 5.020 3.590 0.7265 0.7098 -1.2310 36dop C42 4959 4.726 4.939 3.460 -0.3572 -0.1504 -0.2106 36dop H78 4960 4.776 4.845 3.435 2.4302 1.9431 -3.4342 36dop H79 4961 4.819 4.994 3.475 -0.1202 -0.7021 0.3974 36dop C43 4962 4.646 4.998 3.343 -0.4356 0.4451 -0.8063 36dop H80 4963 4.577 5.079 3.371 -1.4393 0.2134 -2.4673 36dop H81 4964 4.578 4.919 3.311 -1.5457 1.5974 -1.3974 36dop C44 4965 4.734 5.044 3.229 -0.4773 0.4544 0.0792 36dop H82 4966 4.792 5.129 3.265 1.9798 -1.2217 0.3347 36dop H83 4967 4.668 5.077 3.149 1.6539 0.7646 -1.6348 36dop H84 4968 4.803 4.967 3.196 0.6127 1.3843 0.1532 37dop C18 4969 4.654 2.750 3.357 0.2451 0.7938 0.0983 37dop H31 4970 4.728 2.742 3.437 1.4307 1.7152 -0.8705 37dop H32 4971 4.558 2.769 3.407 -0.1731 0.0908 -0.4212 37dop H33 4972 4.666 2.841 3.298 -3.8447 0.4561 -1.6263 37dop C17 4973 4.642 2.621 3.272 0.5765 0.9627 -0.2780 37dop H29 4974 4.625 2.658 3.171 0.6835 1.6541 -0.0501 37dop H30 4975 4.734 2.563 3.279 1.2238 1.9379 -0.4818 37dop C16 4976 4.529 2.530 3.324 -0.2437 -0.0576 0.1988 37dop H27 4977 4.542 2.508 3.431 0.5653 -0.6539 -0.0099 37dop H28 4978 4.433 2.578 3.304 -0.8817 -1.8785 -1.3386 37dop C15 4979 4.522 2.397 3.253 0.1919 -0.2434 -0.4679 37dop H25 4980 4.623 2.364 3.277 -0.0227 -0.3448 0.2962 37dop H26 4981 4.446 2.336 3.304 -0.5274 0.9272 -0.0962 37dop C14 4982 4.501 2.390 3.095 0.2649 -0.1386 -0.0612 37dop H23 4983 4.405 2.438 3.077 1.3547 2.3160 0.2903 37dop H24 4984 4.574 2.456 3.047 0.1245 0.8680 1.0610 37dop C13 4985 4.502 2.244 3.040 0.0694 0.8240 -0.4287 37dop H21 4986 4.595 2.193 3.065 0.9727 2.2529 -0.7895 37dop H22 4987 4.420 2.198 3.096 0.2754 2.8988 1.7853 37dop C12 4988 4.478 2.233 2.886 0.4001 0.7633 -0.5869 37dop H19 4989 4.373 2.259 2.866 0.1922 -0.9270 -1.9298 37dop H20 4990 4.547 2.299 2.832 -0.5064 1.3385 -1.0881 37dop C11 4991 4.498 2.087 2.844 0.0124 0.4319 0.0784 37dop H17 4992 4.591 2.049 2.886 -1.2543 -1.2615 1.5112 37dop H18 4993 4.420 2.021 2.881 -1.5736 1.2467 -1.6637 37dop C10 4994 4.516 2.070 2.690 0.3204 -0.3506 -0.6154 37dop H16 4995 4.614 2.089 2.648 0.1748 -2.1147 -1.8466 37dop C9 4996 4.421 2.044 2.602 0.5803 0.5335 0.0583 37dop H15 4997 4.458 2.040 2.500 2.3470 -0.2613 0.6968 37dop C8 4998 4.275 2.034 2.623 -0.0675 -0.6641 0.6106 37dop H13 4999 4.227 1.963 2.555 -2.4207 2.3319 -1.1387 37dop H14 5000 4.253 2.013 2.728 -1.4017 0.9068 0.6922 37dop C7 5001 4.211 2.175 2.597 0.2322 -0.3216 -0.2294 37dop H11 5002 4.250 2.251 2.665 0.3829 -0.9273 0.3753 37dop H12 5003 4.232 2.210 2.496 -0.3448 0.6896 -0.0119 37dop C6 5004 4.061 2.179 2.622 -0.9506 0.1906 0.2359 37dop H9 5005 4.018 2.117 2.544 -3.2809 1.4287 0.4438 37dop H10 5006 4.035 2.132 2.718 0.8571 -1.5881 -0.0825 37dop C5 5007 4.021 2.325 2.626 0.3331 -0.8105 -0.0535 37dop H7 5008 4.064 2.377 2.712 0.9310 -0.5820 -0.4777 37dop H8 5009 4.057 2.379 2.538 1.8413 -3.3718 -1.1042 37dop C4 5010 3.862 2.347 2.629 -0.0610 0.9779 0.3762 37dop H5 5011 3.826 2.285 2.710 0.1936 3.0946 2.2181 37dop H6 5012 3.838 2.450 2.658 -3.0890 0.5206 -0.1758 37dop C3 5013 3.792 2.304 2.501 -0.5069 0.6199 0.3444 37dop H3 5014 3.832 2.356 2.413 1.8245 0.0211 0.9872 37dop H4 5015 3.812 2.199 2.477 -1.3946 0.1926 1.3947 37dop C2 5016 3.644 2.316 2.506 0.0039 -0.4663 -0.4230 37dop H1 5017 3.587 2.251 2.573 1.0468 -2.6084 -1.5101 37dop H2 5018 3.617 2.415 2.543 -0.4520 -1.2965 1.5919 37dop C1 5019 3.587 2.300 2.362 0.4417 0.9116 0.5150 37dop O1 5020 3.607 2.211 2.284 -0.7322 1.0152 -0.0062 37dop O7 5021 3.496 2.396 2.331 0.2348 0.4140 -0.2124 37dop C26 5022 3.416 2.400 2.209 -0.2198 -0.0248 -0.9253 37dop H50 5023 3.384 2.503 2.189 -2.5302 -0.1216 1.5383 37dop H51 5024 3.480 2.371 2.125 1.2722 -1.0500 0.5010 37dop C25 5025 3.301 2.306 2.213 0.1954 0.4176 0.1507 37dop C24 5026 3.233 2.281 2.083 0.3059 0.5305 0.1029 37dop O4 5027 3.122 2.182 2.096 -0.3030 -0.4863 -0.0986 37dop P1 5028 3.053 2.137 1.964 -0.0752 -0.1540 0.2083 37dop O2 5029 3.137 2.087 1.850 0.2230 0.1850 -0.6234 37dop O3 5030 2.957 2.031 1.990 0.0659 0.6827 -0.4075 37dop O5 5031 2.980 2.266 1.916 -0.1161 -0.3067 0.4441 37dop C23 5032 2.989 2.311 1.776 0.4696 0.6510 0.1734 37dop C19 5033 2.905 2.437 1.763 -0.0211 0.6235 0.2641 37dop N1 5034 2.966 2.562 1.819 0.0327 0.2003 0.4826 37dop C20 5035 3.118 2.570 1.803 -1.0530 0.3424 0.2899 37dop H36 5036 3.130 2.556 1.695 -0.3691 -1.9273 0.6028 37dop H37 5037 3.176 2.490 1.850 -2.1379 -1.1305 -0.7771 37dop H38 5038 3.145 2.669 1.840 0.6813 -0.1554 0.4454 37dop C21 5039 2.939 2.584 1.968 0.2315 -0.3531 0.3635 37dop H39 5040 2.831 2.591 1.979 -0.5984 -1.3496 -4.5993 37dop H40 5041 2.991 2.675 2.000 1.5651 -0.4276 -1.4100 37dop H41 5042 2.979 2.502 2.027 0.0724 -0.7092 -0.0207 37dop C22 5043 2.905 2.673 1.739 0.7393 -0.7458 -0.6816 37dop H42 5044 2.929 2.672 1.633 -2.0431 0.2507 -1.3933 37dop H43 5045 2.927 2.768 1.788 0.0001 0.2528 -2.2440 37dop H44 5046 2.797 2.662 1.742 0.5177 1.1333 2.3497 37dop H34 5047 2.888 2.453 1.657 2.2061 1.1501 -0.0551 37dop H35 5048 2.806 2.424 1.809 -0.2660 -0.0854 -0.4384 37dop H45 5049 3.094 2.337 1.756 1.1539 -1.2805 0.9383 37dop H46 5050 2.950 2.233 1.710 -0.7763 0.2567 1.3284 37dop H47 5051 3.188 2.371 2.039 -0.0672 -0.8514 -2.5136 37dop H48 5052 3.304 2.253 2.005 1.3430 0.6952 0.9533 37dop H49 5053 3.345 2.209 2.241 -1.6899 -0.7671 -0.7677 37dop O6 5054 3.199 2.344 2.314 -0.1645 0.3948 0.2514 37dop C27 5055 3.138 2.466 2.315 -0.0223 0.0863 0.4836 37dop O8 5056 3.142 2.549 2.230 -0.4616 -0.0613 0.3557 37dop C28 5057 3.053 2.480 2.440 -0.6108 -0.9868 0.3979 37dop H52 5058 3.050 2.382 2.489 -1.0046 -0.1805 2.0614 37dop H53 5059 2.956 2.515 2.407 -1.1662 1.3087 3.8602 37dop C29 5060 3.111 2.593 2.534 -0.3865 0.0442 0.3756 37dop H54 5061 3.033 2.630 2.601 -0.4925 0.9702 -0.2311 37dop H55 5062 3.125 2.678 2.467 -0.8470 0.2266 0.5027 37dop C30 5063 3.245 2.559 2.606 -0.0681 0.4663 0.7652 37dop H56 5064 3.296 2.647 2.644 0.9208 1.2259 -2.0891 37dop H57 5065 3.314 2.513 2.534 -1.4263 0.0902 -0.3359 37dop C31 5066 3.208 2.471 2.727 1.2268 -0.1893 0.0113 37dop H58 5067 3.144 2.390 2.691 -1.2994 0.6506 2.2620 37dop H59 5068 3.140 2.522 2.796 -1.0009 -0.8312 -1.5928 37dop C32 5069 3.332 2.407 2.793 -0.1494 0.1535 0.3602 37dop H60 5070 3.403 2.484 2.825 -0.3871 0.6514 -0.2888 37dop H61 5071 3.390 2.350 2.720 -0.2478 1.9140 -1.1908 37dop C33 5072 3.299 2.314 2.911 -0.0397 0.6773 0.6968 37dop H62 5073 3.267 2.215 2.878 -3.0054 1.4858 0.8411 37dop H63 5074 3.220 2.352 2.977 -1.2311 -1.3543 0.5364 37dop C34 5075 3.425 2.290 2.993 -0.0211 -0.2812 -0.4551 37dop H64 5076 3.401 2.219 3.073 -0.8241 -1.7254 -1.9088 37dop H65 5077 3.446 2.390 3.032 -1.8698 -0.0386 0.0125 37dop C35 5078 3.547 2.246 2.913 -0.1920 -0.0633 -0.1655 37dop H66 5079 3.619 2.325 2.892 -0.4865 0.4543 0.6827 37dop C36 5080 3.563 2.132 2.847 -0.9457 0.1992 -0.6801 37dop H67 5081 3.658 2.115 2.796 1.3468 1.5005 2.7673 37dop C37 5082 3.457 2.018 2.840 -0.9962 0.4658 0.5014 37dop H68 5083 3.392 2.020 2.753 1.9958 -0.3825 -1.9310 37dop H69 5084 3.388 2.036 2.922 0.1233 2.7766 1.0251 37dop C38 5085 3.520 1.879 2.850 -0.4735 -0.0355 0.7792 37dop H70 5086 3.593 1.877 2.931 -0.4714 1.0332 0.8217 37dop H71 5087 3.568 1.855 2.755 -3.0986 -1.5060 -0.2673 37dop C39 5088 3.421 1.769 2.860 -0.1563 -0.0705 -0.1746 37dop H72 5089 3.479 1.680 2.838 -0.7666 -0.4707 -0.1749 37dop H73 5090 3.339 1.780 2.789 0.2459 1.4702 -0.4486 37dop C40 5091 3.367 1.759 3.002 -0.1543 -0.4405 -0.0805 37dop H74 5092 3.328 1.859 3.022 1.2100 0.0755 0.1410 37dop H75 5093 3.451 1.743 3.070 0.8072 1.4426 -0.7451 37dop C41 5094 3.266 1.643 3.012 -0.2539 -0.2472 0.3812 37dop H76 5095 3.328 1.553 3.015 -0.8670 -0.8643 -2.4761 37dop H77 5096 3.189 1.642 2.935 0.6906 1.8761 -0.6604 37dop C42 5097 3.203 1.636 3.149 0.0763 -0.3133 -0.0498 37dop H78 5098 3.138 1.723 3.161 -2.4921 -2.1635 0.4297 37dop H79 5099 3.284 1.636 3.222 1.5609 0.0471 -1.6391 37dop C43 5100 3.110 1.521 3.185 0.7328 1.1448 0.0433 37dop H80 5101 3.161 1.425 3.171 1.3292 0.7209 3.9380 37dop H81 5102 3.025 1.519 3.117 -1.8784 -0.1680 3.0830 37dop C44 5103 3.052 1.517 3.329 -0.2483 -0.3163 0.0621 37dop H82 5104 2.972 1.445 3.347 -2.9929 2.0775 -1.5304 37dop H83 5105 3.009 1.614 3.356 1.8195 0.6993 -0.1279 37dop H84 5106 3.130 1.498 3.404 -0.0966 2.3917 0.6982 38dop C18 5107 0.572 2.420 3.956 0.0541 0.1624 0.6202 38dop H31 5108 0.568 2.449 3.851 0.3940 1.6426 0.9919 38dop H32 5109 0.677 2.391 3.970 0.5164 0.7837 -1.2859 38dop H33 5110 0.554 2.510 4.014 0.3661 0.3557 0.4206 38dop C17 5111 0.483 2.297 3.991 -0.3115 0.0122 0.1787 38dop H29 5112 0.490 2.269 4.097 0.2897 -1.1451 -0.1566 38dop H30 5113 0.378 2.315 3.967 0.8662 1.6586 -4.7884 38dop C16 5114 0.527 2.177 3.902 -0.0169 0.8740 -0.3896 38dop H27 5115 0.530 2.212 3.799 -0.0053 2.9451 0.2637 38dop H28 5116 0.629 2.141 3.916 -0.5906 -0.2058 1.2716 38dop C15 5117 0.425 2.060 3.918 -0.3944 0.2031 0.3151 38dop H25 5118 0.412 2.052 4.026 -0.9284 -3.2343 0.0899 38dop H26 5119 0.331 2.088 3.871 -1.1586 2.3587 2.8342 38dop C14 5120 0.486 1.931 3.860 0.8094 -0.1827 -0.1422 38dop H23 5121 0.578 1.924 3.917 -0.6152 0.7973 2.4608 38dop H24 5122 0.423 1.846 3.887 0.8098 0.1639 0.9991 38dop C13 5123 0.496 1.922 3.700 0.0594 0.4022 -0.0725 38dop H21 5124 0.562 2.002 3.667 0.3977 0.0294 -0.3061 38dop H22 5125 0.534 1.828 3.660 0.8471 0.9691 -0.6714 38dop C12 5126 0.356 1.926 3.627 0.4743 0.1024 -0.2772 38dop H19 5127 0.293 1.844 3.664 -0.2020 1.5615 2.0144 38dop H20 5128 0.317 2.026 3.646 -0.3945 -0.7424 3.2072 38dop C11 5129 0.381 1.901 3.472 0.1347 -0.5099 -0.1603 38dop H17 5130 0.469 1.958 3.440 2.1344 -1.6093 2.9247 38dop H18 5131 0.416 1.797 3.473 0.7432 -0.3186 1.6713 38dop C10 5132 0.246 1.912 3.388 -1.1914 -0.4062 -0.0833 38dop H16 5133 0.185 1.822 3.395 -2.1464 0.0609 -1.9089 38dop C9 5134 0.218 2.012 3.303 -0.2474 0.3318 -0.1891 38dop H15 5135 0.118 2.026 3.261 -0.1776 3.0128 0.4208 38dop C8 5136 0.294 2.138 3.275 0.4451 -0.5012 -0.0008 38dop H13 5137 0.219 2.213 3.302 -1.2354 -2.4134 0.9166 38dop H14 5138 0.383 2.156 3.336 1.2955 1.9584 -1.8256 38dop C7 5139 0.333 2.138 3.125 -0.8106 -0.8012 0.3135 38dop H11 5140 0.247 2.157 3.060 0.7136 1.7750 -1.0967 38dop H12 5141 0.396 2.226 3.117 -2.2895 0.2458 -0.2193 38dop C6 5142 0.413 2.018 3.069 0.2501 -0.2557 -0.6177 38dop H9 5143 0.503 2.011 3.131 -1.0168 0.2542 1.3676 38dop H10 5144 0.351 1.930 3.083 0.4340 -0.1107 1.3499 38dop C5 5145 0.455 2.032 2.921 -0.4561 0.4669 -0.6149 38dop H7 5146 0.522 2.117 2.903 -1.6023 0.9499 -3.0825 38dop H8 5147 0.514 1.949 2.883 1.5380 1.6171 -0.1874 38dop C4 5148 0.335 2.053 2.836 0.6659 -0.4193 -0.2592 38dop H5 5149 0.253 1.984 2.859 1.4862 -0.8940 1.3894 38dop H6 5150 0.298 2.155 2.844 -1.8909 -1.2772 -0.2614 38dop C3 5151 0.372 2.050 2.683 -0.7145 -0.1249 -0.1818 38dop H3 5152 0.434 2.136 2.659 -1.0783 0.1640 -0.0885 38dop H4 5153 0.441 1.968 2.661 0.7280 0.4407 1.9636 38dop C2 5154 0.262 2.084 2.582 0.4506 -0.0885 -0.5339 38dop H1 5155 0.198 1.996 2.586 -0.4381 0.5806 0.3554 38dop H2 5156 0.216 2.176 2.618 0.4461 -0.3828 0.2235 38dop C1 5157 0.319 2.103 2.446 0.4171 0.1875 0.0716 38dop O1 5158 0.386 2.021 2.389 -0.0132 -0.0954 0.3051 38dop O7 5159 0.300 2.228 2.401 -0.0406 -0.1881 -0.1855 38dop C26 5160 0.343 2.266 2.264 0.1072 -0.6970 -0.8596 38dop H50 5161 0.313 2.371 2.265 -0.0305 -0.6483 3.1321 38dop H51 5162 0.451 2.266 2.249 0.0684 1.0825 -1.4105 38dop C25 5163 0.269 2.188 2.151 -0.4492 0.0570 -0.3229 38dop C24 5164 0.313 2.236 2.013 0.6764 -0.3463 -0.0532 38dop O4 5165 0.263 2.132 1.923 -0.2280 -0.8932 0.7483 38dop P1 5166 0.304 2.142 1.769 0.4059 -0.1361 0.3573 38dop O2 5167 0.391 2.261 1.737 -0.7612 -0.3579 0.4508 38dop O3 5168 0.387 2.028 1.734 -0.3674 0.1720 -0.1209 38dop O5 5169 0.165 2.157 1.695 -0.0945 0.0997 -0.3806 38dop C23 5170 0.154 2.105 1.566 0.5022 -0.8241 -0.2632 38dop C19 5171 0.010 2.133 1.523 -0.1244 0.2496 0.0414 38dop N1 5172 -0.026 2.074 1.387 -0.0465 -0.0352 0.0405 38dop C20 5173 -0.163 2.129 1.353 0.9694 -0.0790 -0.2164 38dop H36 5174 -0.200 2.076 1.266 0.3302 0.7552 -0.4703 38dop H37 5175 -0.157 2.237 1.336 -3.6135 0.6193 1.2100 38dop H38 5176 -0.231 2.120 1.437 0.3709 -1.7195 -0.8348 38dop C21 5177 -0.021 1.928 1.375 -0.3012 -1.2710 0.0357 38dop H39 5178 -0.088 1.882 1.448 -1.7111 -0.1234 -0.4722 38dop H40 5179 0.084 1.908 1.396 0.0251 -0.5488 -0.8748 38dop H41 5180 -0.052 1.894 1.276 1.6430 -4.2909 0.3278 38dop C22 5181 0.076 2.121 1.282 0.6566 -0.4417 0.2664 38dop H42 5182 0.026 2.118 1.186 1.1533 -0.6889 0.0119 38dop H43 5183 0.161 2.053 1.268 1.6534 0.8572 -0.1535 38dop H44 5184 0.115 2.219 1.308 0.5989 -0.4084 0.2246 38dop H34 5185 -0.060 2.090 1.595 -0.4861 0.1707 -0.3521 38dop H35 5186 -0.013 2.239 1.523 1.5647 0.6963 1.9684 38dop H45 5187 0.227 2.145 1.495 -2.3768 2.3121 -1.7278 38dop H46 5188 0.168 1.997 1.573 -0.6076 -1.0880 -1.6418 38dop H47 5189 0.275 2.337 1.993 -0.8026 -0.7558 0.5578 38dop H48 5190 0.422 2.228 2.017 0.6065 -0.7973 2.2160 38dop H49 5191 0.303 2.084 2.145 -0.7243 -0.0364 -0.2741 38dop O6 5192 0.127 2.190 2.169 0.1271 0.4436 -0.2264 38dop C27 5193 0.052 2.304 2.172 0.2811 -0.4231 0.4857 38dop O8 5194 0.101 2.416 2.140 0.3442 0.5612 -0.0716 38dop C28 5195 -0.093 2.279 2.199 0.4601 -0.0631 -0.4349 38dop H52 5196 -0.107 2.186 2.254 0.6861 -1.1166 -2.1019 38dop H53 5197 -0.128 2.254 2.099 0.6814 0.0137 -0.5324 38dop C29 5198 -0.174 2.400 2.252 0.8983 0.5902 -0.5555 38dop H54 5199 -0.179 2.472 2.169 1.2453 1.2920 0.0159 38dop H55 5200 -0.126 2.450 2.336 -0.7542 0.6074 0.4184 38dop C30 5201 -0.319 2.362 2.296 0.2446 0.6660 0.3974 38dop H56 5202 -0.323 2.296 2.383 -2.3302 -0.2964 -0.3792 38dop H57 5203 -0.374 2.297 2.227 3.4284 -0.7284 -1.0793 38dop C31 5204 -0.398 2.492 2.325 0.6092 0.6635 -0.5939 38dop H58 5205 -0.413 2.556 2.238 0.5876 -0.3887 -1.3827 38dop H59 5206 -0.353 2.554 2.403 2.7591 -0.1411 -1.1443 38dop C32 5207 -0.547 2.458 2.376 0.3312 0.4261 0.6901 38dop H60 5208 -0.545 2.402 2.470 0.7309 -0.8121 -0.0253 38dop H61 5209 -0.597 2.403 2.296 -1.6851 0.8760 1.5782 38dop C33 5210 -0.631 2.585 2.406 -0.7713 -0.4421 0.0778 38dop H62 5211 -0.637 2.650 2.318 1.2414 0.1341 0.3016 38dop H63 5212 -0.589 2.651 2.483 -1.1381 -2.1819 1.8580 38dop C34 5213 -0.772 2.548 2.460 -0.1290 -0.3408 -0.1262 38dop H64 5214 -0.759 2.510 2.561 0.8658 -1.3070 -0.5944 38dop H65 5215 -0.819 2.469 2.400 -1.8688 1.2466 -0.9532 38dop C35 5216 -0.867 2.663 2.466 -0.1715 -0.0837 -0.3518 38dop H66 5217 -0.899 2.690 2.365 -0.8227 -1.3944 -0.5091 38dop C36 5218 -0.890 2.747 2.566 0.1945 0.6112 0.2969 38dop H67 5219 -0.953 2.834 2.552 -0.8910 0.4212 3.2005 38dop C37 5220 -0.830 2.733 2.704 -0.1376 -0.0838 0.2514 38dop H68 5221 -0.774 2.823 2.731 0.8798 -1.1272 1.8492 38dop H69 5222 -0.764 2.647 2.712 -0.3422 -0.3101 -0.4584 38dop C38 5223 -0.938 2.718 2.812 -0.1405 0.4380 -0.3381 38dop H70 5224 -1.004 2.634 2.790 -0.6858 1.4236 -2.9180 38dop H71 5225 -0.996 2.810 2.801 0.4956 0.5962 -3.1528 38dop C39 5226 -0.866 2.693 2.946 -0.1831 0.1607 -0.1155 38dop H72 5227 -0.788 2.769 2.958 0.2617 -0.0197 -1.6716 38dop H73 5228 -0.819 2.595 2.945 -1.9348 -0.7291 -0.8330 38dop C40 5229 -0.954 2.687 3.072 0.8669 -0.0060 0.0749 38dop H74 5230 -1.034 2.614 3.062 0.9891 -0.0046 -1.0375 38dop H75 5231 -1.014 2.777 3.087 -0.7160 -0.6738 -1.7612 38dop C41 5232 -0.869 2.666 3.202 -0.2395 0.1042 0.2315 38dop H76 5233 -0.828 2.762 3.231 -0.8841 0.3060 0.4857 38dop H77 5234 -0.788 2.600 3.171 -0.8986 -0.4182 -0.4388 38dop C42 5235 -0.955 2.598 3.316 0.2529 -0.3557 0.0472 38dop H78 5236 -0.960 2.489 3.308 0.7049 -0.3961 0.2404 38dop H79 5237 -1.055 2.641 3.317 0.3347 -0.1031 2.2424 38dop C43 5238 -0.899 2.646 3.450 0.1712 -0.5282 0.5081 38dop H80 5239 -0.907 2.754 3.468 -1.7188 -0.1965 -1.8073 38dop H81 5240 -0.793 2.619 3.446 0.2636 -0.0135 -1.2646 38dop C44 5241 -0.971 2.571 3.557 0.0004 -0.1051 0.2812 38dop H82 5242 -0.935 2.617 3.649 0.6913 -0.2546 0.0938 38dop H83 5243 -0.936 2.468 3.570 0.2651 0.1894 2.1631 38dop H84 5244 -1.080 2.576 3.565 -0.0903 -0.6169 -0.5773 39dop C18 5245 4.364 2.199 3.959 -0.1767 0.0755 0.1627 39dop H31 5246 4.377 2.269 4.042 -1.3068 -0.3502 0.7296 39dop H32 5247 4.378 2.102 4.006 2.7075 0.6770 0.7615 39dop H33 5248 4.259 2.194 3.928 0.5453 -0.1758 -2.4524 39dop C17 5249 4.448 2.224 3.829 -0.2916 -0.5453 -0.4249 39dop H29 5250 4.413 2.313 3.775 -1.0686 0.2515 1.3268 39dop H30 5251 4.550 2.256 3.849 -0.4981 1.1548 -1.8018 39dop C16 5252 4.468 2.095 3.743 0.0775 -0.1003 0.6121 39dop H27 5253 4.525 2.116 3.651 -1.6387 -1.7812 -0.9252 39dop H28 5254 4.518 2.014 3.796 1.1008 -0.7590 -1.2392 39dop C15 5255 4.327 2.045 3.712 -0.0975 -0.0139 0.1539 39dop H25 5256 4.274 2.005 3.799 -0.5512 -1.3554 -0.7132 39dop H26 5257 4.266 2.123 3.665 0.2468 -1.4625 -2.9709 39dop C14 5258 4.321 1.918 3.609 -0.6361 0.5038 -0.3593 39dop H23 5259 4.410 1.860 3.637 0.4649 2.4854 0.4195 39dop H24 5260 4.231 1.859 3.631 -1.4470 1.5066 -0.9065 39dop C13 5261 4.347 1.953 3.457 -0.3734 0.2441 0.2016 39dop H21 5262 4.261 2.013 3.428 -0.5605 0.4516 1.1315 39dop H22 5263 4.437 2.009 3.432 -1.0192 0.7004 -1.1883 39dop C12 5264 4.334 1.831 3.363 -0.4709 0.2607 0.5975 39dop H19 5265 4.420 1.765 3.377 -0.2878 0.1193 -0.9964 39dop H20 5266 4.244 1.770 3.373 -1.4942 1.6345 0.0993 39dop C11 5267 4.342 1.892 3.219 -0.7696 -0.1076 0.4278 39dop H17 5268 4.251 1.947 3.196 -0.3541 0.1455 -0.6813 39dop H18 5269 4.427 1.959 3.202 -0.8826 0.1470 0.8728 39dop C10 5270 4.352 1.775 3.120 -0.0720 -0.4678 -0.6499 39dop H16 5271 4.256 1.749 3.076 -1.3258 1.6457 0.6629 39dop C9 5272 4.463 1.735 3.061 0.1361 0.3459 -0.3234 39dop H15 5273 4.459 1.652 2.990 1.6448 -0.9382 0.9990 39dop C8 5274 4.602 1.776 3.090 0.3896 -0.5555 -0.2118 39dop H13 5275 4.613 1.880 3.059 1.4415 -0.6320 -0.1432 39dop H14 5276 4.634 1.753 3.193 -1.0836 0.3729 0.4743 39dop C7 5277 4.700 1.702 2.998 -0.0184 0.2276 0.1621 39dop H11 5278 4.801 1.704 3.041 0.4678 2.0381 -0.9730 39dop H12 5279 4.667 1.598 3.008 -1.5860 0.6977 0.1037 39dop C6 5280 4.703 1.741 2.852 -0.2117 -0.5723 0.3954 39dop H9 5281 4.614 1.709 2.798 -0.1924 -0.5236 0.3339 39dop H10 5282 4.722 1.848 2.848 0.1585 -0.6449 0.1845 39dop C5 5283 4.821 1.671 2.774 -0.1233 -0.1594 0.2261 39dop H7 5284 4.810 1.705 2.670 -1.1714 -2.1191 -0.3514 39dop H8 5285 4.916 1.719 2.800 0.3016 -0.9881 0.2233 39dop C4 5286 4.828 1.519 2.781 0.2727 0.3443 0.6421 39dop H5 5287 4.863 1.487 2.879 -2.1601 -1.3719 1.0636 39dop H6 5288 4.726 1.479 2.772 0.8237 -0.6694 -2.1746 39dop C3 5289 4.916 1.447 2.674 -0.6917 0.2771 0.5883 39dop H3 5290 4.868 1.470 2.578 0.9487 -0.4339 -0.4569 39dop H4 5291 5.017 1.487 2.672 -0.1168 -1.1238 -1.0557 39dop C2 5292 4.931 1.291 2.700 0.0544 0.2983 0.2100 39dop H1 5293 5.005 1.283 2.780 -0.0973 -0.3400 0.2943 39dop H2 5294 4.834 1.252 2.733 0.9358 -0.5800 1.8855 39dop C1 5295 4.982 1.222 2.576 -0.3562 0.0724 0.9869 39dop O1 5296 4.916 1.155 2.499 0.4599 0.0247 0.6899 39dop O7 5297 5.107 1.251 2.550 0.2971 0.1543 0.5732 39dop C26 5298 5.164 1.216 2.418 -0.1392 -0.4538 0.0328 39dop H50 5299 5.273 1.218 2.433 -0.3428 0.4021 1.5745 39dop H51 5300 5.138 1.111 2.404 -0.1755 -0.5245 0.5894 39dop C25 5301 5.108 1.308 2.305 -0.1736 -0.4788 0.4973 39dop C24 5302 5.095 1.221 2.176 -0.3290 0.6527 -0.3155 39dop O4 5303 5.029 1.309 2.084 -0.3722 0.2655 -0.0530 39dop P1 5304 4.959 1.249 1.954 -0.2832 0.2798 0.3411 39dop O2 5305 5.000 1.305 1.823 -0.8023 -0.2501 0.5764 39dop O3 5306 4.991 1.103 1.938 -0.0989 -0.6018 0.6454 39dop O5 5307 4.800 1.255 1.977 -0.1216 -0.2622 0.0533 39dop C23 5308 4.750 1.391 1.953 0.8063 -0.0823 0.4193 39dop C19 5309 4.611 1.380 1.883 -0.5972 -0.5139 0.4628 39dop N1 5310 4.542 1.508 1.851 0.0072 -0.6031 -0.1060 39dop C20 5311 4.406 1.468 1.802 0.2370 0.3397 -0.5422 39dop H36 5312 4.341 1.441 1.885 1.1446 1.7848 0.6934 39dop H37 5313 4.412 1.382 1.735 -0.9394 -0.7379 0.6704 39dop H38 5314 4.369 1.559 1.755 -3.3016 -0.5938 0.1545 39dop C21 5315 4.616 1.592 1.741 0.6134 -0.1394 -1.3116 39dop H39 5316 4.718 1.601 1.777 -0.0699 0.8324 0.5242 39dop H40 5317 4.570 1.690 1.733 1.3511 0.3536 0.1888 39dop H41 5318 4.604 1.551 1.641 -0.8192 -0.4671 -1.0316 39dop C22 5319 4.521 1.587 1.973 0.9928 0.2515 -0.1838 39dop H42 5320 4.474 1.536 2.057 1.2827 0.3814 0.0583 39dop H43 5321 4.447 1.659 1.938 1.4966 1.0726 0.4054 39dop H44 5322 4.615 1.627 2.011 0.6196 2.1164 -1.0978 39dop H34 5323 4.626 1.333 1.786 0.6886 0.6254 0.0615 39dop H35 5324 4.543 1.320 1.943 -1.2274 0.4829 0.7694 39dop H45 5325 4.727 1.433 2.051 -1.2453 0.7166 -0.3402 39dop H46 5326 4.819 1.465 1.912 -0.4497 0.6897 -0.3881 39dop H47 5327 5.191 1.191 2.134 -0.6113 2.4669 -2.4730 39dop H48 5328 5.025 1.140 2.199 -0.5622 1.1008 0.6282 39dop H49 5329 5.009 1.347 2.326 0.8013 1.3185 2.1108 39dop O6 5330 5.207 1.413 2.283 0.1912 0.1079 0.0167 39dop C27 5331 5.185 1.537 2.337 0.2964 0.5859 0.1079 39dop O8 5332 5.079 1.570 2.391 0.3021 0.1042 -0.8328 39dop C28 5333 5.308 1.624 2.330 0.0348 0.2493 0.5401 39dop H52 5334 5.288 1.694 2.248 -2.8734 -0.8468 0.1780 39dop H53 5335 5.393 1.571 2.286 -0.3889 0.7502 -0.9401 39dop C29 5336 5.356 1.702 2.456 0.3166 0.2339 -0.8218 39dop H54 5337 5.301 1.796 2.460 -2.0695 -1.0793 -0.5827 39dop H55 5338 5.459 1.731 2.432 0.9911 -1.9296 -0.7737 39dop C30 5339 5.342 1.615 2.585 0.0381 0.0900 0.9519 39dop H56 5340 5.397 1.523 2.566 1.4920 1.0613 0.2565 39dop H57 5341 5.240 1.586 2.611 -0.6037 -0.0107 -1.4584 39dop C31 5342 5.414 1.672 2.705 0.3929 -0.1227 -0.2304 39dop H58 5343 5.358 1.755 2.749 2.7552 2.1769 -1.2752 39dop H59 5344 5.503 1.725 2.669 0.9372 -0.3675 0.7361 39dop C32 5345 5.464 1.568 2.814 0.8178 -0.3244 0.4808 39dop H60 5346 5.548 1.513 2.770 0.6249 -0.8340 0.7387 39dop H61 5347 5.382 1.498 2.828 -1.1086 1.6987 -0.1955 39dop C33 5348 5.483 1.636 2.957 -0.7310 -0.7032 -0.1359 39dop H62 5349 5.386 1.677 2.986 -0.5748 -0.8795 0.6472 39dop H63 5350 5.549 1.720 2.933 -1.3042 -0.7854 -2.2765 39dop C34 5351 5.559 1.548 3.061 -0.4673 0.0646 -0.5693 39dop H64 5352 5.652 1.510 3.018 -1.4515 -0.2789 -2.4997 39dop H65 5353 5.498 1.464 3.094 -2.8770 1.6987 -0.5753 39dop C35 5354 5.593 1.628 3.189 -0.2995 -0.7725 0.4984 39dop H66 5355 5.509 1.618 3.258 -0.9818 -0.3642 -0.2556 39dop C36 5356 5.708 1.694 3.221 0.5255 0.5052 -0.6623 39dop H67 5357 5.718 1.735 3.322 -2.1796 -0.0784 -0.0818 39dop C37 5358 5.833 1.714 3.138 -0.0510 0.7582 0.9936 39dop H68 5359 5.836 1.645 3.054 -0.7508 0.7150 0.9950 39dop H69 5360 5.923 1.693 3.196 -0.9098 -2.4507 1.3187 39dop C38 5361 5.844 1.864 3.098 0.6738 0.2708 0.1384 39dop H70 5362 5.870 1.923 3.186 1.4408 0.7461 -0.4022 39dop H71 5363 5.747 1.892 3.056 -0.5875 1.0571 3.3026 39dop C39 5364 5.954 1.887 2.989 1.0517 -0.0980 -0.2370 39dop H72 5365 5.925 1.975 2.931 -1.0455 1.6667 3.1776 39dop H73 5366 5.951 1.813 2.909 -0.7663 2.0123 -2.2609 39dop C40 5367 6.095 1.901 3.047 0.6299 -0.6394 -0.3752 39dop H74 5368 6.128 1.805 3.088 -0.9935 -1.0318 0.1307 39dop H75 5369 6.092 1.956 3.142 3.5095 0.0951 -0.6162 39dop C41 5370 6.206 1.980 2.968 -0.3290 -0.0341 -0.3477 39dop H76 5371 6.300 1.971 3.024 -0.5755 -2.1673 -0.1950 39dop H77 5372 6.174 2.084 2.967 0.4718 0.2483 0.7331 39dop C42 5373 6.210 1.912 2.829 -0.1264 -0.3269 0.7371 39dop H78 5374 6.114 1.934 2.783 0.5455 0.4730 -0.3134 39dop H79 5375 6.220 1.807 2.861 -0.6082 -0.0594 1.8156 39dop C43 5376 6.327 1.957 2.745 -0.3335 -0.3620 0.2609 39dop H80 5377 6.355 1.877 2.676 -1.1916 0.6264 -1.3014 39dop H81 5378 6.411 1.984 2.809 -0.7060 3.0527 -0.4939 39dop C44 5379 6.292 2.087 2.662 0.4599 -0.3172 -0.0645 39dop H82 5380 6.279 2.166 2.737 -0.4473 -1.7810 1.3841 39dop H83 5381 6.200 2.065 2.608 0.0684 -0.5616 0.6843 39dop H84 5382 6.374 2.110 2.593 2.1708 -0.3490 1.8542 40dop C18 5383 2.318 3.032 3.185 0.7241 -0.0880 -0.9033 40dop H31 5384 2.220 3.034 3.137 -0.4721 -1.8286 1.2641 40dop H32 5385 2.387 2.993 3.110 0.5683 -1.1054 -0.5322 40dop H33 5386 2.342 3.131 3.223 1.3844 -0.2286 -0.9469 40dop C17 5387 2.306 2.941 3.303 0.0299 0.5471 -0.0492 40dop H29 5388 2.399 2.932 3.359 1.4802 0.5139 -2.3384 40dop H30 5389 2.242 2.990 3.378 1.6311 0.0372 1.7241 40dop C16 5390 2.236 2.809 3.260 0.1634 0.4172 -0.2389 40dop H27 5391 2.148 2.825 3.197 -0.1465 -0.6467 -0.1050 40dop H28 5392 2.308 2.745 3.210 -1.2056 -1.7958 0.4678 40dop C15 5393 2.195 2.735 3.390 0.2811 -0.2762 0.0526 40dop H25 5394 2.286 2.709 3.445 0.9990 1.7902 -0.0781 40dop H26 5395 2.149 2.804 3.460 0.8568 0.0457 0.1196 40dop C14 5396 2.102 2.612 3.365 -1.0525 0.5833 -0.0622 40dop H23 5397 2.016 2.655 3.312 -0.6194 3.0212 1.0505 40dop H24 5398 2.138 2.539 3.293 0.8917 -1.4502 2.7391 40dop C13 5399 2.076 2.535 3.497 -0.7683 -0.7523 -0.3551 40dop H21 5400 2.171 2.507 3.544 -0.7901 -2.2802 -1.1780 40dop H22 5401 2.025 2.605 3.563 1.2330 0.4461 0.0124 40dop C12 5402 1.996 2.403 3.480 0.1412 -0.2859 0.3819 40dop H19 5403 1.917 2.422 3.408 0.5782 -0.4236 -0.1407 40dop H20 5404 2.060 2.333 3.427 -2.8327 -1.8240 -1.4349 40dop C11 5405 1.954 2.335 3.613 -0.0010 0.2058 0.5648 40dop H17 5406 2.051 2.324 3.662 0.5831 1.3484 -0.2807 40dop H18 5407 1.889 2.396 3.676 0.2605 0.5887 0.4647 40dop C10 5408 1.896 2.196 3.594 -0.1924 -0.2718 0.6609 40dop H16 5409 1.952 2.115 3.639 -0.2499 -1.0790 -0.6667 40dop C9 5410 1.786 2.165 3.519 -0.0941 0.2289 0.1005 40dop H15 5411 1.768 2.058 3.508 -0.1943 0.0998 1.3109 40dop C8 5412 1.681 2.246 3.444 -0.3407 0.3284 0.4135 40dop H13 5413 1.583 2.204 3.467 0.1478 -0.8334 0.4064 40dop H14 5414 1.690 2.351 3.475 -0.8879 -0.2238 2.6673 40dop C7 5415 1.695 2.241 3.289 0.5842 0.1832 -0.1709 40dop H11 5416 1.792 2.285 3.265 0.2159 0.5971 -0.9278 40dop H12 5417 1.683 2.138 3.256 -1.9501 0.6381 -0.8851 40dop C6 5418 1.581 2.306 3.216 -0.3804 -0.0882 0.6753 40dop H9 5419 1.483 2.263 3.235 -0.2910 -0.0063 1.3127 40dop H10 5420 1.566 2.406 3.257 -1.2146 0.1284 -0.1105 40dop C5 5421 1.602 2.317 3.057 0.4066 0.4674 -0.1479 40dop H7 5422 1.511 2.365 3.020 1.5603 1.7772 -1.3778 40dop H8 5423 1.692 2.376 3.040 1.4144 -0.6441 1.0909 40dop C4 5424 1.605 2.187 2.988 0.0613 0.2660 0.3963 40dop H5 5425 1.697 2.134 3.013 0.5473 0.5420 -0.7292 40dop H6 5426 1.521 2.128 3.025 0.4730 -0.1870 0.6237 40dop C3 5427 1.578 2.186 2.829 1.3925 0.1832 -0.0329 40dop H3 5428 1.600 2.087 2.788 -1.7625 -1.4192 1.7382 40dop H4 5429 1.471 2.207 2.817 1.1124 -0.1136 1.7375 40dop C2 5430 1.647 2.311 2.757 -0.3327 0.7786 0.7825 40dop H1 5431 1.608 2.405 2.798 0.6171 1.0791 1.0315 40dop H2 5432 1.755 2.297 2.769 -0.4981 -2.2200 -0.3864 40dop C1 5433 1.634 2.302 2.606 0.4811 -0.2135 -0.1495 40dop O1 5434 1.530 2.278 2.555 0.5193 0.4867 0.3011 40dop O7 5435 1.744 2.320 2.533 0.5227 0.3099 -0.2152 40dop C26 5436 1.731 2.318 2.391 0.5126 -0.4011 0.3183 40dop H50 5437 1.833 2.310 2.351 0.4499 -2.1018 0.4277 40dop H51 5438 1.676 2.227 2.368 1.0810 -1.1880 1.9670 40dop C25 5439 1.665 2.434 2.321 0.5255 0.2211 0.0876 40dop C24 5440 1.633 2.409 2.174 0.3934 0.9414 0.4219 40dop O4 5441 1.732 2.325 2.108 -0.1425 -0.2694 -0.7914 40dop P1 5442 1.714 2.300 1.951 -0.0981 0.3653 0.2241 40dop O2 5443 1.637 2.176 1.927 0.3127 0.4693 0.0781 40dop O3 5444 1.635 2.394 1.870 -0.1105 -0.0765 -0.0011 40dop O5 5445 1.856 2.283 1.889 0.0544 0.3488 0.0521 40dop C23 5446 1.960 2.374 1.937 0.6012 0.1138 -0.0658 40dop C19 5447 2.081 2.354 1.841 0.4834 0.0687 0.4179 40dop N1 5448 2.206 2.417 1.884 0.0204 -0.1924 0.2182 40dop C20 5449 2.198 2.566 1.864 0.3786 0.3588 0.2531 40dop H36 5450 2.297 2.611 1.875 -0.4046 1.8430 1.5385 40dop H37 5451 2.128 2.611 1.934 2.1847 0.1993 2.2459 40dop H38 5452 2.162 2.582 1.762 0.4199 0.5901 0.2725 40dop C21 5453 2.314 2.369 1.795 0.1335 -0.1171 -0.1220 40dop H39 5454 2.292 2.377 1.689 1.0551 -1.0844 -0.4042 40dop H40 5455 2.322 2.266 1.830 1.6948 0.3022 0.8446 40dop H41 5456 2.402 2.423 1.830 0.6913 -0.0094 -1.6143 40dop C22 5457 2.234 2.385 2.031 -0.6462 -1.0504 -0.0149 40dop H42 5458 2.336 2.405 2.066 -0.8707 1.6879 -0.6962 40dop H43 5459 2.204 2.282 2.048 -1.5744 -0.1447 5.5081 40dop H44 5460 2.163 2.444 2.089 0.5413 -1.5217 2.0249 40dop H34 5461 2.096 2.249 1.818 -1.3703 -0.1118 -0.1637 40dop H35 5462 2.053 2.405 1.749 -2.8061 -2.0492 0.0898 40dop H45 5463 1.927 2.478 1.931 -1.0102 -0.4364 -1.2614 40dop H46 5464 1.997 2.346 2.036 3.6075 0.0027 -1.1030 40dop H47 5465 1.543 2.347 2.169 1.3955 -0.6469 1.3670 40dop H48 5466 1.616 2.504 2.124 0.0411 1.3146 1.2355 40dop H49 5467 1.571 2.461 2.370 0.3443 -1.0352 0.4762 40dop O6 5468 1.749 2.557 2.329 0.0725 0.0294 -0.9171 40dop C27 5469 1.867 2.576 2.263 0.1000 -0.7675 -0.2701 40dop O8 5470 1.930 2.483 2.220 0.3257 -0.7175 -0.1924 40dop C28 5471 1.908 2.717 2.247 -0.2018 -1.0108 -0.5186 40dop H52 5472 1.840 2.783 2.300 0.4364 0.9674 -2.0586 40dop H53 5473 1.909 2.751 2.144 0.7017 0.4566 -0.0581 40dop C29 5474 2.047 2.741 2.311 0.6732 0.2681 -0.5277 40dop H54 5475 2.132 2.689 2.268 1.7322 0.3353 1.3993 40dop H55 5476 2.045 2.704 2.413 0.8374 2.8561 0.5108 40dop C30 5477 2.083 2.884 2.329 -0.2300 -0.7516 -0.2936 40dop H56 5478 2.088 2.932 2.230 1.3545 2.1591 1.0580 40dop H57 5479 2.182 2.886 2.376 0.3324 0.6530 -1.4507 40dop C31 5480 1.987 2.975 2.419 -0.6226 0.1293 -0.0775 40dop H58 5481 1.992 2.939 2.522 -1.5905 0.0342 -0.0554 40dop H59 5482 1.884 2.973 2.383 -0.9337 0.0136 0.7987 40dop C32 5483 2.034 3.126 2.411 -0.2462 -0.4734 -0.1742 40dop H60 5484 2.041 3.152 2.305 0.7455 -1.3021 -0.3271 40dop H61 5485 2.138 3.137 2.444 0.5778 0.7817 -2.8831 40dop C33 5486 1.936 3.214 2.491 -0.6853 0.0241 -0.4473 40dop H62 5487 1.928 3.162 2.587 1.3520 0.2918 -0.0768 40dop H63 5488 1.839 3.216 2.442 -0.9131 -0.9737 -0.0588 40dop C34 5489 1.982 3.359 2.510 0.1795 0.6865 0.3027 40dop H64 5490 1.986 3.408 2.412 0.6423 -0.2165 -0.1428 40dop H65 5491 2.084 3.367 2.548 -0.9826 -0.3911 4.0984 40dop C35 5492 1.876 3.438 2.600 -0.0448 0.4743 -0.3432 40dop H66 5493 1.786 3.465 2.546 1.4278 3.0432 -1.7322 40dop C36 5494 1.899 3.485 2.723 0.4056 -0.0132 0.3682 40dop H67 5495 1.828 3.555 2.765 -0.2179 -1.4535 1.8198 40dop C37 5496 2.019 3.469 2.818 1.2785 0.3324 0.3972 40dop H68 5497 2.037 3.569 2.859 -2.0533 0.9533 0.6185 40dop H69 5498 2.108 3.436 2.763 -0.5436 -0.1220 -2.4713 40dop C38 5499 1.989 3.385 2.941 -0.1763 -0.6965 0.6095 40dop H70 5500 1.911 3.435 2.999 -0.3861 -0.0737 -0.1938 40dop H71 5501 2.084 3.376 2.994 0.6490 -0.1127 -0.7161 40dop C39 5502 1.939 3.239 2.914 0.8494 -0.8245 0.0659 40dop H72 5503 2.016 3.187 2.857 0.2528 0.1248 -1.6913 40dop H73 5504 1.842 3.241 2.863 0.4351 1.3226 0.8373 40dop C40 5505 1.918 3.163 3.047 -0.3779 -0.6411 -0.4644 40dop H74 5506 1.826 3.200 3.091 0.1193 1.3837 -1.0508 40dop H75 5507 2.004 3.192 3.107 0.0275 -0.4529 -1.1256 40dop C41 5508 1.908 3.011 3.038 -0.4625 0.2165 0.9017 40dop H76 5509 2.008 2.977 3.012 -0.9898 0.4723 -1.7409 40dop H77 5510 1.847 2.988 2.950 2.5018 1.3793 -1.6204 40dop C42 5511 1.862 2.937 3.165 -0.1345 -0.3197 -0.1408 40dop H78 5512 1.779 2.999 3.199 -0.5294 -0.3765 -0.9800 40dop H79 5513 1.943 2.941 3.239 0.3598 -0.1703 -0.6849 40dop C43 5514 1.811 2.789 3.145 -0.0402 0.2757 0.4483 40dop H80 5515 1.890 2.722 3.111 -0.8277 0.4925 -1.9903 40dop H81 5516 1.738 2.777 3.065 -0.4284 0.5143 0.7607 40dop C44 5517 1.753 2.746 3.283 0.4327 0.2431 0.2493 40dop H82 5518 1.725 2.640 3.280 0.8575 0.1370 0.0232 40dop H83 5519 1.662 2.803 3.301 1.1976 1.5684 -0.0105 40dop H84 5520 1.832 2.762 3.357 0.1737 0.4953 0.4748 41dop C18 5521 2.978 4.346 3.961 -0.0110 -0.0184 0.2263 41dop H31 5522 3.070 4.344 4.021 0.3110 -1.6820 -0.2620 41dop H32 5523 2.905 4.287 4.018 0.5915 0.2706 1.3368 41dop H33 5524 2.939 4.447 3.953 1.5579 0.4621 -2.8447 41dop C17 5525 3.000 4.285 3.823 -0.2257 -0.5839 -0.1534 41dop H29 5526 3.076 4.343 3.769 0.1609 -0.0710 0.9130 41dop H30 5527 3.037 4.184 3.841 -1.0310 -0.5035 2.2995 41dop C16 5528 2.866 4.269 3.751 -0.1720 0.4358 -0.3989 41dop H27 5529 2.809 4.206 3.820 4.5184 -2.0213 1.7222 41dop H28 5530 2.813 4.363 3.735 0.4921 0.7656 -0.6541 41dop C15 5531 2.876 4.190 3.617 0.6130 -0.7269 0.6666 41dop H25 5532 2.934 4.248 3.545 -0.3465 -1.1055 -0.4461 41dop H26 5533 2.926 4.094 3.631 0.3080 -1.3893 -2.1396 41dop C14 5534 2.741 4.171 3.546 0.2630 0.6657 -0.5085 41dop H23 5535 2.680 4.109 3.613 -2.9229 1.9126 -2.0267 41dop H24 5536 2.678 4.260 3.543 -0.7548 -0.0196 -0.1259 41dop C13 5537 2.741 4.096 3.406 -0.0105 0.4277 0.1678 41dop H21 5538 2.807 4.150 3.339 -0.4841 1.2920 0.3872 41dop H22 5539 2.789 4.001 3.432 -0.9015 0.2265 1.1504 41dop C12 5540 2.601 4.066 3.346 -0.0832 1.0023 -0.5716 41dop H19 5541 2.550 4.020 3.431 -0.1361 2.0006 -0.0482 41dop H20 5542 2.547 4.157 3.318 -1.3692 0.4020 -0.1211 41dop C11 5543 2.622 3.964 3.232 0.2388 -0.2760 -0.3856 41dop H17 5544 2.700 4.003 3.166 1.4582 -1.4629 0.3041 41dop H18 5545 2.659 3.865 3.261 -0.3554 -0.3859 0.0154 41dop C10 5546 2.495 3.946 3.148 -0.0961 0.4383 0.1088 41dop H16 5547 2.402 3.916 3.196 -0.2164 0.7993 0.1017 41dop C9 5548 2.489 3.967 3.017 -0.3133 -0.2766 -0.5236 41dop H15 5549 2.580 3.992 2.962 0.3058 0.4650 0.8004 41dop C8 5550 2.372 3.922 2.935 0.4318 -0.0987 -0.2042 41dop H13 5551 2.295 3.885 3.002 0.2375 -0.7702 -0.7870 41dop H14 5552 2.333 4.017 2.897 1.9255 0.8249 0.4584 41dop C7 5553 2.407 3.824 2.813 0.5511 0.2857 -0.5909 41dop H11 5554 2.489 3.860 2.749 0.6250 1.1729 -0.0131 41dop H12 5555 2.436 3.731 2.862 -0.5761 -0.8869 -2.0475 41dop C6 5556 2.284 3.791 2.729 -0.3467 0.2067 0.0287 41dop H9 5557 2.199 3.754 2.787 -1.6924 1.0669 -1.3299 41dop H10 5558 2.238 3.879 2.683 -1.0178 0.5109 1.2158 41dop C5 5559 2.332 3.689 2.625 0.7797 -0.9528 0.5856 41dop H7 5560 2.406 3.736 2.559 0.6044 -2.2945 -0.6235 41dop H8 5561 2.379 3.603 2.673 0.7980 -0.9643 0.5472 41dop C4 5562 2.215 3.645 2.542 -0.1973 0.0660 0.4387 41dop H5 5563 2.144 3.585 2.599 -0.7980 -0.2885 -0.6586 41dop H6 5564 2.147 3.724 2.510 -0.8377 -1.1840 -1.4113 41dop C3 5565 2.248 3.573 2.413 -0.3674 0.5540 0.3469 41dop H3 5566 2.162 3.539 2.356 -0.8700 2.3686 -0.0441 41dop H4 5567 2.295 3.651 2.351 -0.0657 1.0040 1.1204 41dop C2 5568 2.345 3.462 2.430 0.0052 -0.8895 -0.9569 41dop H1 5569 2.446 3.497 2.453 -1.4981 3.7888 -0.4005 41dop H2 5570 2.305 3.414 2.519 -1.7161 2.4694 0.2414 41dop C1 5571 2.363 3.372 2.309 0.1432 1.0999 -0.9142 41dop O1 5572 2.340 3.249 2.319 0.7286 0.0669 0.2193 41dop O7 5573 2.401 3.430 2.194 -0.1099 0.2619 -0.4064 41dop C26 5574 2.409 3.343 2.074 -0.4199 -0.3186 -0.4038 41dop H50 5575 2.450 3.397 1.988 0.4560 -0.2885 0.0265 41dop H51 5576 2.482 3.268 2.107 0.8513 2.2502 3.3240 41dop C25 5577 2.275 3.290 2.031 0.1295 -0.8528 -0.7446 41dop C24 5578 2.287 3.185 1.916 1.0825 0.3427 -0.0790 41dop O4 5579 2.403 3.199 1.834 -0.3285 0.2629 -0.2926 41dop P1 5580 2.431 3.112 1.708 0.3066 -0.0659 0.3781 41dop O2 5581 2.425 2.969 1.728 0.0416 0.2267 -0.0523 41dop O3 5582 2.348 3.132 1.588 0.1019 0.4889 0.1388 41dop O5 5583 2.585 3.152 1.690 0.5686 -0.0191 0.2435 41dop C23 5584 2.606 3.251 1.586 -0.0711 -0.3178 -0.1023 41dop C19 5585 2.761 3.279 1.576 -0.1439 -0.0836 -0.1434 41dop N1 5586 2.848 3.173 1.503 -0.3121 -0.2904 -0.4845 41dop C20 5587 2.819 3.179 1.361 -0.7108 -0.0328 0.3289 41dop H36 5588 2.892 3.111 1.315 0.5617 1.5663 -0.1002 41dop H37 5589 2.836 3.281 1.327 -3.6931 -0.0294 -1.4202 41dop H38 5590 2.717 3.141 1.356 0.0374 -2.1676 0.0359 41dop C21 5591 2.832 3.031 1.551 0.0049 0.5351 -0.2439 41dop H39 5592 2.727 3.010 1.569 -0.1621 1.6712 0.2005 41dop H40 5593 2.881 3.027 1.648 -0.6524 0.7703 0.1025 41dop H41 5594 2.878 2.964 1.478 2.4350 -0.2720 1.8765 41dop C22 5595 2.995 3.199 1.529 0.3911 -0.5177 -0.2239 41dop H42 5596 3.046 3.111 1.491 -1.3436 -0.1141 -3.9349 41dop H43 5597 3.009 3.221 1.635 -1.2825 -0.7128 0.0653 41dop H44 5598 3.030 3.288 1.478 -1.3644 0.3521 0.0076 41dop H34 5599 2.771 3.370 1.517 -0.1556 0.3600 0.5250 41dop H35 5600 2.801 3.295 1.677 1.3678 -0.2621 -0.6860 41dop H45 5601 2.589 3.202 1.489 0.0166 1.5155 -1.0911 41dop H46 5602 2.540 3.337 1.594 -1.7580 -1.4001 -1.5102 41dop H47 5603 2.285 3.081 1.950 -0.9820 -0.2141 -1.6845 41dop H48 5604 2.206 3.197 1.843 0.7166 3.3000 0.6595 41dop H49 5605 2.224 3.243 2.116 1.1662 2.2507 1.8284 41dop O6 5606 2.187 3.404 1.986 0.2940 0.2823 0.2126 41dop C27 5607 2.063 3.412 2.036 0.6478 -0.5832 0.4933 41dop O8 5608 2.019 3.347 2.122 -0.1982 -0.2426 -0.3480 41dop C28 5609 1.988 3.527 1.975 -0.0351 -0.1829 -0.1320 41dop H52 5610 1.893 3.488 1.937 0.9780 -0.7404 -2.2102 41dop H53 5611 2.036 3.582 1.894 -0.4406 1.4005 0.6594 41dop C29 5612 1.956 3.634 2.080 -0.4256 -0.0515 0.3237 41dop H54 5613 1.931 3.582 2.173 -2.1811 -0.4687 -0.3399 41dop H55 5614 1.871 3.694 2.047 -0.6405 -0.4593 0.1347 41dop C30 5615 2.078 3.731 2.102 -0.3673 -0.1315 0.1829 41dop H56 5616 2.126 3.747 2.006 -0.4457 -0.1109 0.1457 41dop H57 5617 2.153 3.676 2.159 0.3458 0.1472 -0.4710 41dop C31 5618 2.037 3.871 2.155 -0.5151 0.8440 -1.2645 41dop H58 5619 1.982 3.919 2.075 0.8847 2.0553 -1.5521 41dop H59 5620 2.127 3.933 2.166 -0.9244 1.4063 -1.0566 41dop C32 5621 1.957 3.862 2.287 0.0331 0.1280 -0.7597 41dop H60 5622 2.009 3.790 2.350 1.5795 0.6741 -1.3489 41dop H61 5623 1.856 3.823 2.271 -0.9234 -0.0192 4.0535 41dop C33 5624 1.933 3.994 2.364 -0.3980 -0.1434 -0.0988 41dop H62 5625 1.866 3.993 2.450 0.3949 0.3570 0.5385 41dop H63 5626 1.895 4.073 2.299 -0.9567 0.5591 1.0487 41dop C34 5627 2.073 4.045 2.419 -0.0385 -0.5856 -0.2215 41dop H64 5628 2.133 4.081 2.335 1.0285 -0.2463 0.6561 41dop H65 5629 2.134 3.967 2.464 0.7150 -0.9069 -1.7148 41dop C35 5630 2.054 4.158 2.514 0.5069 -0.0162 0.0551 41dop H66 5631 2.055 4.254 2.464 0.5679 -1.6890 -3.4348 41dop C36 5632 2.037 4.146 2.644 -0.2921 -0.1152 -0.4882 41dop H67 5633 2.020 4.227 2.714 -0.7765 0.3760 -1.1693 41dop C37 5634 2.018 4.017 2.716 -1.2546 0.0649 0.3200 41dop H68 5635 2.103 3.999 2.782 -1.0964 1.3001 0.4846 41dop H69 5636 2.023 3.930 2.650 1.2023 0.6224 -0.3574 41dop C38 5637 1.894 4.012 2.806 0.9558 0.2019 -0.3067 41dop H70 5638 1.815 4.037 2.735 0.9484 1.0555 -0.0098 41dop H71 5639 1.901 4.096 2.874 -1.0341 0.4933 -0.4050 41dop C39 5640 1.857 3.888 2.902 -0.1980 -0.1987 0.0182 41dop H72 5641 1.857 3.792 2.850 -0.4736 0.0843 -0.5068 41dop H73 5642 1.753 3.890 2.933 -0.0874 0.5864 0.3686 41dop C40 5643 1.931 3.877 3.033 -0.4171 0.0011 -0.1923 41dop H74 5644 1.923 3.979 3.073 0.3150 -0.0036 -0.0238 41dop H75 5645 2.031 3.851 2.999 -0.6803 -0.2925 -0.7453 41dop C41 5646 1.880 3.769 3.126 -0.1203 -0.7092 0.5242 41dop H76 5647 1.888 3.665 3.092 -3.1502 -1.0520 0.5674 41dop H77 5648 1.773 3.789 3.135 0.4221 2.3500 1.1998 41dop C42 5649 1.941 3.797 3.265 0.2914 0.1376 -0.0653 41dop H78 5650 1.908 3.899 3.286 1.2706 -0.0002 2.5067 41dop H79 5651 2.049 3.803 3.255 0.4133 3.7266 2.0148 41dop C43 5652 1.892 3.696 3.373 1.0493 -0.3198 -0.4292 41dop H80 5653 1.784 3.707 3.373 1.0600 -0.1497 -1.3660 41dop H81 5654 1.917 3.730 3.474 0.1127 -0.0677 -0.2763 41dop C44 5655 1.950 3.554 3.360 0.6541 0.1450 -0.3424 41dop H82 5656 1.889 3.492 3.295 -0.8513 -1.4415 2.4099 41dop H83 5657 1.957 3.514 3.461 -0.2509 1.5217 0.2940 41dop H84 5658 2.053 3.550 3.324 0.6112 2.1632 -0.8363 42dop C18 5659 2.352 4.693 3.748 0.0551 -0.2720 -0.5134 42dop H31 5660 2.250 4.656 3.755 -0.4741 0.8128 -1.9054 42dop H32 5661 2.356 4.795 3.788 -0.1100 -0.1631 -0.7734 42dop H33 5662 2.411 4.620 3.804 1.2412 1.0076 -0.0396 42dop C17 5663 2.384 4.689 3.595 -0.0916 -0.2408 -0.0103 42dop H29 5664 2.298 4.710 3.533 -0.6510 -1.5254 0.3004 42dop H30 5665 2.467 4.757 3.576 -0.5668 -0.0815 -1.6661 42dop C16 5666 2.419 4.546 3.556 -0.1751 -0.6025 -0.3390 42dop H27 5667 2.507 4.521 3.615 0.8007 1.4384 -0.8103 42dop H28 5668 2.336 4.478 3.579 -1.8200 1.8754 1.5923 42dop C15 5669 2.441 4.528 3.401 0.3996 -0.5255 0.8208 42dop H25 5670 2.442 4.423 3.370 0.6852 -0.9179 2.1042 42dop H26 5671 2.359 4.581 3.353 0.8814 0.8447 1.4706 42dop C14 5672 2.571 4.592 3.345 -0.0801 0.2987 0.0126 42dop H23 5673 2.598 4.685 3.394 1.5959 -0.6676 1.0151 42dop H24 5674 2.646 4.520 3.378 -0.2866 1.0834 2.4515 42dop C13 5675 2.572 4.606 3.190 0.1183 -0.2878 -0.0833 42dop H21 5676 2.490 4.673 3.166 -1.0756 -2.5635 -3.0293 42dop H22 5677 2.663 4.655 3.156 0.7540 -1.6229 -0.4101 42dop C12 5678 2.546 4.471 3.115 -0.3946 1.0693 0.2846 42dop H19 5679 2.599 4.389 3.165 0.3105 0.1335 -1.8759 42dop H20 5680 2.442 4.439 3.122 -0.4911 0.6108 -2.2527 42dop C11 5681 2.600 4.484 2.971 -0.6582 -0.2537 0.9928 42dop H17 5682 2.695 4.538 2.973 -0.0795 -1.0569 -1.5504 42dop H18 5683 2.636 4.391 2.928 1.2324 1.1013 -0.5330 42dop C10 5684 2.509 4.562 2.872 0.0474 -0.3781 -0.4553 42dop H16 5685 2.517 4.670 2.886 1.8772 -0.6108 0.5450 42dop C9 5686 2.428 4.516 2.782 -0.3736 -0.3080 0.0453 42dop H15 5687 2.353 4.577 2.733 -0.3574 0.1004 0.5240 42dop C8 5688 2.409 4.369 2.752 -0.0745 0.3309 -1.0453 42dop H13 5689 2.458 4.304 2.826 -2.3779 2.2533 2.4822 42dop H14 5690 2.304 4.347 2.773 0.2283 -0.9086 -0.7317 42dop C7 5691 2.449 4.341 2.606 -0.2115 -0.6659 -0.8335 42dop H11 5692 2.381 4.391 2.537 -1.6869 0.3879 1.2655 42dop H12 5693 2.546 4.386 2.581 -0.6647 0.6976 -0.2605 42dop C6 5694 2.453 4.184 2.596 -0.3790 -0.0670 0.3265 42dop H9 5695 2.538 4.151 2.656 -0.2733 -0.0634 0.1793 42dop H10 5696 2.356 4.137 2.616 -0.7997 -0.1757 -1.7201 42dop C5 5697 2.473 4.155 2.443 -0.5083 0.4344 -0.0905 42dop H7 5698 2.395 4.203 2.385 1.2535 0.9825 -2.1648 42dop H8 5699 2.560 4.208 2.402 -0.3537 1.5607 1.6054 42dop C4 5700 2.468 4.008 2.400 0.0265 -0.3970 0.2439 42dop H5 5701 2.538 3.950 2.459 1.2106 0.5549 -0.1816 42dop H6 5702 2.372 3.959 2.415 -0.3413 0.0627 -0.5634 42dop C3 5703 2.485 4.004 2.239 -0.0770 -0.0393 -0.4115 42dop H3 5704 2.421 4.079 2.192 1.5352 -0.3397 -3.3050 42dop H4 5705 2.588 4.033 2.217 0.1340 -0.8392 -0.5085 42dop C2 5706 2.468 3.863 2.196 0.6012 -0.5320 -0.6908 42dop H1 5707 2.541 3.804 2.252 0.4497 0.1531 0.2409 42dop H2 5708 2.367 3.826 2.215 0.5492 -0.1173 -0.1657 42dop C1 5709 2.482 3.840 2.050 0.2534 -0.3427 -0.6478 42dop O1 5710 2.497 3.931 1.973 -0.1080 0.2826 0.3886 42dop O7 5711 2.475 3.706 2.017 0.0885 -0.3066 0.4160 42dop C26 5712 2.443 3.663 1.884 0.3794 0.3672 -0.6451 42dop H50 5713 2.395 3.565 1.878 -0.8223 0.8075 0.9531 42dop H51 5714 2.367 3.734 1.849 0.1216 1.1662 1.4203 42dop C25 5715 2.577 3.666 1.797 0.7211 -0.3017 0.1621 42dop C24 5716 2.526 3.676 1.653 0.4227 -0.8942 0.8888 42dop O4 5717 2.435 3.571 1.631 -0.0457 0.1202 -0.0367 42dop P1 5718 2.324 3.594 1.522 -0.2793 -0.1831 -0.0837 42dop O2 5719 2.299 3.732 1.482 0.6998 -0.3377 0.0238 42dop O3 5720 2.367 3.521 1.402 0.1492 -0.0232 -0.1758 42dop O5 5721 2.210 3.507 1.591 0.2586 -0.7272 -0.3223 42dop C23 5722 2.072 3.547 1.580 -0.1897 -0.3240 0.0955 42dop C19 5723 2.042 3.541 1.432 0.2737 -0.2388 -0.0495 42dop N1 5724 1.910 3.486 1.405 0.4949 -0.1147 -0.2425 42dop C20 5725 1.800 3.553 1.479 0.2232 0.5417 0.2084 42dop H36 5726 1.811 3.661 1.463 1.0383 0.6589 1.4196 42dop H37 5727 1.799 3.523 1.584 -0.5275 -0.1222 0.0195 42dop H38 5728 1.706 3.516 1.438 0.9507 -0.9907 -0.1256 42dop C21 5729 1.901 3.334 1.431 0.7435 0.0950 -0.5353 42dop H39 5730 1.798 3.306 1.409 0.4895 1.3207 -0.9923 42dop H40 5731 1.912 3.320 1.538 0.0237 2.6404 -0.0499 42dop H41 5732 1.982 3.285 1.376 0.8298 1.1796 -1.4159 42dop C22 5733 1.874 3.509 1.259 -0.2466 0.0980 0.0846 42dop H42 5734 1.954 3.495 1.185 1.0599 -0.0467 1.4886 42dop H43 5735 1.836 3.610 1.248 1.0375 0.3769 -2.6904 42dop H44 5736 1.797 3.437 1.231 -1.4782 1.5312 -0.3012 42dop H34 5737 2.041 3.645 1.400 -2.2185 0.8972 3.1337 42dop H35 5738 2.120 3.477 1.391 1.7784 -0.1086 2.4171 42dop H45 5739 2.058 3.642 1.631 0.5517 -0.7313 1.1003 42dop H46 5740 2.014 3.472 1.634 1.3059 -1.3247 0.3883 42dop H47 5741 2.478 3.774 1.640 0.4480 -0.7547 1.7535 42dop H48 5742 2.604 3.674 1.578 -1.2976 0.0421 -1.0346 42dop H49 5743 2.633 3.757 1.819 -0.2278 1.8631 -4.8774 42dop O6 5744 2.646 3.543 1.818 0.2675 -0.2056 -0.0361 42dop C27 5745 2.754 3.544 1.896 0.3904 -0.0966 -0.2287 42dop O8 5746 2.819 3.637 1.928 0.4798 -0.4510 -0.3107 42dop C28 5747 2.785 3.408 1.957 -1.2103 -0.1736 0.0410 42dop H52 5748 2.888 3.381 1.936 -0.5970 0.5640 1.8707 42dop H53 5749 2.717 3.329 1.925 -0.0302 -0.9288 -0.6828 42dop C29 5750 2.781 3.402 2.110 -0.3010 -0.4268 0.0843 42dop H54 5751 2.685 3.437 2.148 0.7647 1.2066 1.4318 42dop H55 5752 2.858 3.469 2.150 -0.4683 1.4020 -2.4309 42dop C30 5753 2.781 3.256 2.150 0.2538 0.1990 -0.5008 42dop H56 5754 2.855 3.207 2.087 -0.5693 -0.0172 -1.3139 42dop H57 5755 2.692 3.197 2.131 1.3446 -1.5680 -0.3405 42dop C31 5756 2.812 3.237 2.301 0.4272 0.4671 -0.0767 42dop H58 5757 2.921 3.244 2.306 0.5517 -1.3278 0.6931 42dop H59 5758 2.784 3.134 2.326 0.3520 -0.0385 -2.0313 42dop C32 5759 2.749 3.341 2.398 -0.3475 -0.1442 0.3587 42dop H60 5760 2.644 3.337 2.370 -0.2189 -2.4786 0.0167 42dop H61 5761 2.782 3.443 2.374 -2.0251 0.2366 -0.4826 42dop C33 5762 2.770 3.312 2.546 -0.5875 0.6831 -0.3648 42dop H62 5763 2.731 3.399 2.601 3.4767 1.5043 1.6307 42dop H63 5764 2.876 3.301 2.566 -0.5549 3.0184 1.1955 42dop C34 5765 2.697 3.190 2.607 -0.4193 0.0162 0.2502 42dop H64 5766 2.706 3.188 2.716 0.8713 0.4085 0.1757 42dop H65 5767 2.752 3.106 2.564 -1.7936 -1.8102 1.9099 42dop C35 5768 2.560 3.162 2.564 0.9806 0.1519 0.0823 42dop H66 5769 2.544 3.151 2.457 -0.5167 -0.2496 0.3251 42dop C36 5770 2.456 3.156 2.650 -0.2469 0.0163 -0.2623 42dop H67 5771 2.358 3.148 2.604 -1.1026 1.7990 1.1108 42dop C37 5772 2.458 3.164 2.797 -0.1804 0.7879 -0.1704 42dop H68 5773 2.544 3.114 2.841 -1.4780 -0.0451 1.5644 42dop H69 5774 2.380 3.096 2.834 1.3483 -0.3430 1.1127 42dop C38 5775 2.456 3.311 2.844 0.2649 0.5088 -0.2751 42dop H70 5776 2.375 3.363 2.791 -1.8593 -1.6800 0.6477 42dop H71 5777 2.551 3.358 2.817 0.1805 0.5302 -0.5459 42dop C39 5778 2.432 3.331 2.995 -0.1491 0.0975 0.6765 42dop H72 5779 2.504 3.267 3.046 0.1577 -0.7074 -0.7091 42dop H73 5780 2.332 3.293 3.018 -0.8720 0.6282 -1.3689 42dop C40 5781 2.444 3.466 3.046 -0.1637 -0.2372 0.1678 42dop H74 5782 2.392 3.533 2.976 0.3638 -1.2778 -1.2622 42dop H75 5783 2.549 3.489 3.027 -0.0154 -0.8532 0.2182 42dop C41 5784 2.399 3.462 3.195 0.6084 -0.5702 -0.0725 42dop H76 5785 2.452 3.382 3.247 0.3004 -0.0976 0.9999 42dop H77 5786 2.293 3.436 3.189 0.2178 0.7521 0.7086 42dop C42 5787 2.426 3.592 3.267 0.3978 -0.2867 0.2336 42dop H78 5788 2.363 3.675 3.231 1.5510 2.0909 3.2334 42dop H79 5789 2.531 3.612 3.245 0.4711 0.0695 0.8780 42dop C43 5790 2.415 3.582 3.421 -0.5461 -0.0477 -0.5903 42dop H80 5791 2.494 3.511 3.445 0.0651 0.0082 -2.2643 42dop H81 5792 2.321 3.532 3.446 -1.6023 1.6524 -0.9869 42dop C44 5793 2.417 3.715 3.501 0.0938 0.0519 -0.6372 42dop H82 5794 2.339 3.783 3.466 -0.1470 -0.3995 -0.9807 42dop H83 5795 2.514 3.761 3.481 0.2969 -0.7251 -1.5202 42dop H84 5796 2.405 3.698 3.608 -1.1715 -2.3772 -1.1109 43dop C18 5797 4.435 3.486 3.665 -0.1133 -0.4895 0.3015 43dop H31 5798 4.435 3.541 3.759 1.0967 2.6745 -1.3980 43dop H32 5799 4.458 3.379 3.677 -0.6709 -0.7029 -0.4535 43dop H33 5800 4.336 3.484 3.619 0.5736 -3.3927 -1.3568 43dop C17 5801 4.540 3.551 3.569 -0.3059 -0.1264 -0.9964 43dop H29 5802 4.493 3.631 3.512 -2.0666 -2.2386 -2.6674 43dop H30 5803 4.623 3.593 3.627 0.0691 -2.0044 -0.0927 43dop C16 5804 4.591 3.442 3.471 0.9768 -0.1339 -0.1020 43dop H27 5805 4.636 3.364 3.532 -1.1740 -1.2012 0.2302 43dop H28 5806 4.498 3.399 3.432 0.3769 0.6340 0.4251 43dop C15 5807 4.695 3.498 3.370 1.0457 0.2429 0.0995 43dop H25 5808 4.658 3.593 3.330 -2.3403 -0.5844 0.9093 43dop H26 5809 4.780 3.512 3.437 2.1913 -0.5867 -1.1178 43dop C14 5810 4.699 3.396 3.255 -0.5591 -0.7088 -0.3302 43dop H23 5811 4.698 3.293 3.293 -2.9857 -0.5504 0.2495 43dop H24 5812 4.607 3.402 3.197 -0.7474 -1.4091 -0.1279 43dop C13 5813 4.811 3.423 3.157 0.4179 0.0403 -0.8307 43dop H21 5814 4.797 3.377 3.060 2.1236 -0.2694 -0.9559 43dop H22 5815 4.819 3.529 3.131 0.2587 0.0616 -0.7923 43dop C12 5816 4.958 3.389 3.219 -0.0613 -0.1059 1.2244 43dop H19 5817 4.992 3.460 3.295 1.8814 -1.1622 1.3963 43dop H20 5818 4.955 3.291 3.267 0.3927 -0.1224 1.2248 43dop C11 5819 5.066 3.363 3.105 0.8149 -0.0547 -0.8078 43dop H17 5820 5.074 3.446 3.034 -1.4846 1.4408 0.5333 43dop H18 5821 5.167 3.362 3.146 0.0732 -0.2630 1.0831 43dop C10 5822 5.042 3.229 3.044 0.2589 -0.0553 0.5372 43dop H16 5823 5.055 3.145 3.111 0.0138 -0.6721 -0.1853 43dop C9 5824 4.994 3.200 2.921 -0.2484 -0.4976 0.1795 43dop H15 5825 4.971 3.097 2.892 3.0453 -1.2225 -0.2680 43dop C8 5826 4.971 3.292 2.807 0.3164 0.2468 0.5015 43dop H13 5827 4.911 3.377 2.840 0.1695 0.5527 -0.5034 43dop H14 5828 5.065 3.339 2.776 -0.9336 1.4669 -1.7347 43dop C7 5829 4.883 3.230 2.690 -0.0401 -0.2619 0.4222 43dop H11 5830 4.786 3.208 2.734 -0.4249 -1.1277 -0.8140 43dop H12 5831 4.881 3.311 2.616 0.5229 -1.1524 -0.6093 43dop C6 5832 4.932 3.106 2.621 -0.5307 0.3325 0.2254 43dop H9 5833 5.028 3.131 2.576 -0.2315 2.4114 1.8322 43dop H10 5834 4.942 3.021 2.688 0.1693 2.0841 2.4731 43dop C5 5835 4.841 3.070 2.505 0.3281 0.4205 -0.8227 43dop H7 5836 4.743 3.047 2.548 1.2343 0.1827 1.2054 43dop H8 5837 4.842 3.154 2.435 1.7331 -0.5583 -2.0380 43dop C4 5838 4.904 2.944 2.435 -0.4025 0.1283 0.0538 43dop H5 5839 5.010 2.955 2.414 -0.4649 0.3535 -0.1462 43dop H6 5840 4.890 2.857 2.501 1.8527 0.7300 1.4498 43dop C3 5841 4.831 2.919 2.309 -0.4113 0.8668 -0.3449 43dop H3 5842 4.726 2.890 2.319 -0.5734 0.8274 -1.9068 43dop H4 5843 4.845 3.011 2.252 -0.5388 0.2915 -1.3373 43dop C2 5844 4.903 2.814 2.217 0.0458 0.4048 0.1525 43dop H1 5845 5.008 2.844 2.212 0.5331 -0.9301 1.4137 43dop H2 5846 4.908 2.714 2.262 0.2260 0.4776 0.2972 43dop C1 5847 4.855 2.818 2.070 -0.1590 -0.1638 0.1279 43dop O1 5848 4.891 2.899 1.987 -0.2098 -0.3294 0.5956 43dop O7 5849 4.754 2.737 2.053 -0.1318 -0.9848 0.0378 43dop C26 5850 4.712 2.713 1.919 -0.1767 0.4199 -0.4759 43dop H50 5851 4.686 2.808 1.872 0.8433 -0.8214 -3.7639 43dop H51 5852 4.796 2.676 1.860 0.7021 -1.2951 1.7011 43dop C25 5853 4.596 2.607 1.926 -0.3314 0.2486 0.5836 43dop C24 5854 4.556 2.570 1.774 -0.0937 0.7248 0.0826 43dop O4 5855 4.532 2.694 1.701 0.4144 -0.6363 0.1370 43dop P1 5856 4.498 2.701 1.550 -0.1102 -0.3821 -0.8695 43dop O2 5857 4.512 2.568 1.484 -0.1891 -0.4424 -0.3840 43dop O3 5858 4.359 2.746 1.534 -0.4709 0.1086 0.1073 43dop O5 5859 4.619 2.800 1.515 -0.4435 0.2053 -0.3575 43dop C23 5860 4.605 2.895 1.411 0.4401 -0.1456 0.1377 43dop C19 5861 4.738 2.952 1.380 0.1509 -0.4181 0.1957 43dop N1 5862 4.814 2.876 1.270 0.0651 0.2154 -0.5362 43dop C20 5863 4.949 2.930 1.256 -0.1044 -0.0271 0.5376 43dop H36 5864 4.990 2.898 1.160 -0.5090 1.3891 -0.1321 43dop H37 5865 5.014 2.893 1.336 0.5734 -1.2025 -0.5168 43dop H38 5866 4.938 3.038 1.255 0.7155 0.0839 -1.6435 43dop C21 5867 4.746 2.893 1.140 -0.1738 -0.4333 0.0762 43dop H39 5868 4.650 2.842 1.139 0.0353 -1.0511 -3.7214 43dop H40 5869 4.796 2.847 1.054 -0.2813 0.6664 -0.5915 43dop H41 5870 4.732 3.000 1.127 -0.4759 -0.5866 -1.0263 43dop C22 5871 4.822 2.723 1.303 -0.0508 -0.2171 -0.5259 43dop H42 5872 4.857 2.714 1.406 0.4621 1.2583 -0.5448 43dop H43 5873 4.903 2.682 1.241 -0.0150 -1.5299 0.3636 43dop H44 5874 4.729 2.670 1.284 -0.7207 0.2820 1.2342 43dop H34 5875 4.730 3.056 1.349 -1.5750 -0.9613 -1.3275 43dop H35 5876 4.795 2.948 1.473 -0.5059 0.8749 0.6842 43dop H45 5877 4.551 2.855 1.324 1.4501 -0.3201 -0.4232 43dop H46 5878 4.546 2.982 1.443 0.3812 0.2753 -1.0213 43dop H47 5879 4.631 2.510 1.723 -0.4115 0.2192 0.2026 43dop H48 5880 4.463 2.512 1.771 1.5023 -2.3118 2.7276 43dop H49 5881 4.629 2.520 1.984 -0.5779 -1.2068 -1.3418 43dop O6 5882 4.477 2.651 1.995 -0.4113 -0.0008 -0.7654 43dop C27 5883 4.377 2.567 2.018 0.2470 -0.1087 -0.3690 43dop O8 5884 4.401 2.448 2.022 -0.3505 -0.4549 -0.1458 43dop C28 5885 4.241 2.631 2.043 0.2439 0.6810 0.1425 43dop H52 5886 4.257 2.739 2.048 0.0808 0.6368 2.3059 43dop H53 5887 4.194 2.606 2.138 -1.8024 1.7117 -0.5536 43dop C29 5888 4.145 2.603 1.925 -0.6907 0.2431 0.1219 43dop H54 5889 4.156 2.501 1.890 -0.7498 0.4888 -0.6145 43dop H55 5890 4.173 2.671 1.845 -0.7217 -0.7393 -0.7392 43dop C30 5891 3.997 2.614 1.968 -0.0694 -0.1662 -0.5562 43dop H56 5892 3.937 2.641 1.881 -0.4193 1.7747 0.2219 43dop H57 5893 3.988 2.706 2.027 -0.5994 0.8018 -2.1068 43dop C31 5894 3.951 2.487 2.039 -0.5358 -0.9906 0.2824 43dop H58 5895 4.023 2.450 2.112 -0.5281 0.3297 0.9648 43dop H59 5896 3.937 2.420 1.954 -1.2490 0.6653 -0.9605 43dop C32 5897 3.821 2.502 2.127 0.6207 -0.6518 0.5170 43dop H60 5898 3.782 2.409 2.170 -2.0977 1.9926 4.4160 43dop H61 5899 3.744 2.543 2.062 2.0652 -1.5604 -1.8961 43dop C33 5900 3.855 2.598 2.250 -0.1694 0.9991 -0.1966 43dop H62 5901 3.882 2.691 2.199 -0.3263 0.1143 -1.9780 43dop H63 5902 3.934 2.561 2.314 -2.5125 -0.3841 2.0936 43dop C34 5903 3.726 2.638 2.336 0.0334 -0.0464 -0.7713 43dop H64 5904 3.713 2.547 2.394 0.1941 1.4381 1.7380 43dop H65 5905 3.646 2.664 2.266 0.2414 0.1129 -0.9511 43dop C35 5906 3.760 2.752 2.427 -0.0196 0.4650 -0.7204 43dop H66 5907 3.842 2.738 2.498 -0.7964 1.6526 0.4634 43dop C36 5908 3.704 2.872 2.425 0.5409 0.8034 -0.3026 43dop H67 5909 3.734 2.941 2.502 0.1831 1.0254 -0.3577 43dop C37 5910 3.605 2.925 2.325 -0.0092 0.1439 -0.2972 43dop H68 5911 3.548 2.842 2.283 -0.9433 -0.1299 1.3885 43dop H69 5912 3.665 2.980 2.253 -0.8556 0.9277 -0.4245 43dop C38 5913 3.509 3.026 2.397 0.5329 0.4687 -0.5559 43dop H70 5914 3.453 3.084 2.324 -0.8611 -1.3932 -1.0405 43dop H71 5915 3.563 3.091 2.466 -0.6704 1.4584 -0.5261 43dop C39 5916 3.401 2.951 2.478 0.3685 0.1003 -0.8982 43dop H72 5917 3.450 2.883 2.548 -0.9857 -1.0172 -0.9944 43dop H73 5918 3.348 2.874 2.423 1.4429 -1.1379 -0.2618 43dop C40 5919 3.290 3.046 2.543 -0.1854 -0.3594 0.4034 43dop H74 5920 3.224 3.094 2.471 -0.0043 -0.0422 0.4444 43dop H75 5921 3.329 3.138 2.587 0.5418 -0.3935 -0.1452 43dop C41 5922 3.209 2.969 2.654 0.2007 0.1535 0.2015 43dop H76 5923 3.277 2.925 2.728 1.5373 2.0930 0.2053 43dop H77 5924 3.176 2.875 2.609 0.1689 -0.1142 0.7766 43dop C42 5925 3.087 3.036 2.716 -0.2165 -0.4482 0.8450 43dop H78 5926 3.027 3.080 2.636 0.4423 -2.2159 -0.7008 43dop H79 5927 3.134 3.113 2.777 1.5837 -1.2422 0.5234 43dop C43 5928 3.009 2.933 2.801 0.6727 -0.3910 0.3631 43dop H80 5929 3.078 2.897 2.877 1.0307 1.0417 0.7496 43dop H81 5930 2.985 2.850 2.734 0.8891 0.1316 -0.3732 43dop C44 5931 2.882 2.996 2.860 -0.3170 0.8831 0.8960 43dop H82 5932 2.899 3.095 2.901 -0.1858 0.9122 0.7737 43dop H83 5933 2.860 2.928 2.942 0.6155 0.0869 0.5230 43dop H84 5934 2.801 2.997 2.787 -0.8570 -0.9392 1.4098 44dop C18 5935 1.367 2.773 3.026 -1.0121 -0.0304 0.2820 44dop H31 5936 1.381 2.865 3.083 -1.2810 0.0508 0.2179 44dop H32 5937 1.383 2.782 2.918 0.2199 -1.6884 0.2849 44dop H33 5938 1.445 2.698 3.045 0.6490 1.1106 -1.5607 44dop C17 5939 1.231 2.711 3.042 0.6986 -0.7005 -0.0036 44dop H29 5940 1.227 2.626 2.974 -3.4240 0.5077 -1.5398 44dop H30 5941 1.205 2.689 3.146 1.0468 1.4794 0.6081 44dop C16 5942 1.121 2.815 3.011 0.3418 -0.2956 -0.5584 44dop H27 5943 1.134 2.905 3.071 0.0718 0.6835 -1.9066 44dop H28 5944 1.133 2.848 2.907 0.8016 1.9786 0.1547 44dop C15 5945 0.981 2.755 3.017 -0.4327 -0.4829 -0.2030 44dop H25 5946 0.980 2.683 2.935 0.3786 -2.1886 1.2231 44dop H26 5947 0.968 2.704 3.113 2.4693 -0.2517 0.4020 44dop C14 5948 0.878 2.867 2.990 -0.2416 -0.0864 -0.5485 44dop H23 5949 0.880 2.949 3.062 -1.2160 0.7615 -1.4610 44dop H24 5950 0.905 2.912 2.895 3.4974 0.4840 0.6187 44dop C13 5951 0.743 2.803 2.978 0.4238 -0.2571 0.2074 44dop H21 5952 0.737 2.755 2.880 0.8363 0.8961 -0.4050 44dop H22 5953 0.731 2.738 3.065 -1.1262 -0.1950 0.0802 44dop C12 5954 0.636 2.909 2.995 0.5800 0.0424 0.0247 44dop H19 5955 0.539 2.864 3.014 0.0342 0.3290 -1.8927 44dop H20 5956 0.667 2.959 3.087 1.2482 -1.6861 0.7796 44dop C11 5957 0.627 3.017 2.889 -0.0136 0.5656 0.3768 44dop H17 5958 0.718 3.071 2.861 -1.9054 2.4048 -2.9947 44dop H18 5959 0.597 2.971 2.795 -1.7780 0.3855 0.9819 44dop C10 5960 0.522 3.114 2.928 -0.4197 -0.2285 0.1459 44dop H16 5961 0.558 3.197 2.989 -0.0253 -0.0008 -0.3874 44dop C9 5962 0.391 3.123 2.905 0.1480 -0.1110 0.0739 44dop H15 5963 0.337 3.209 2.944 -2.5879 -1.4577 -0.4878 44dop C8 5964 0.315 3.019 2.823 0.0575 -0.3948 0.1043 44dop H13 5965 0.367 2.926 2.800 -0.4572 -0.0130 -3.1428 44dop H14 5966 0.229 2.988 2.882 -0.5378 2.4211 0.8999 44dop C7 5967 0.279 3.071 2.680 0.0338 -0.8038 -0.3291 44dop H11 5968 0.204 3.009 2.631 -0.7789 0.1630 -0.3605 44dop H12 5969 0.236 3.169 2.700 0.5143 -0.6355 -0.0896 44dop C6 5970 0.399 3.109 2.590 -0.0508 -0.2054 -0.3079 44dop H9 5971 0.471 3.158 2.656 -3.0804 0.8239 2.4667 44dop H10 5972 0.448 3.017 2.556 0.9018 0.3576 -0.5183 44dop C5 5973 0.357 3.183 2.471 0.1489 0.0031 0.8094 44dop H7 5974 0.286 3.125 2.412 0.0566 -1.6855 2.4970 44dop H8 5975 0.309 3.278 2.499 1.6953 1.2165 -0.4779 44dop C4 5976 0.483 3.234 2.392 -0.2219 0.1770 -0.1576 44dop H5 5977 0.521 3.308 2.462 2.0084 -0.0460 -1.0334 44dop H6 5978 0.556 3.154 2.373 -0.2227 -0.1492 1.1343 44dop C3 5979 0.444 3.318 2.272 -0.1893 0.2791 -0.0684 44dop H3 5980 0.428 3.250 2.189 1.3683 -0.7623 0.4307 44dop H4 5981 0.359 3.382 2.296 -1.7869 -1.4114 -1.0126 44dop C2 5982 0.571 3.401 2.232 -0.3109 -0.2321 0.1147 44dop H1 5983 0.612 3.458 2.315 -1.4166 1.5068 -0.4789 44dop H2 5984 0.648 3.326 2.211 -1.3800 -2.6157 3.7042 44dop C1 5985 0.557 3.495 2.116 -0.5695 -0.2455 -0.5940 44dop O1 5986 0.498 3.601 2.126 -0.6484 0.1510 0.0621 44dop O7 5987 0.643 3.453 2.015 0.4190 -0.1945 -0.3597 44dop C26 5988 0.662 3.541 1.906 0.1910 -0.4643 0.1377 44dop H50 5989 0.713 3.494 1.822 -0.3231 1.4884 -1.3360 44dop H51 5990 0.564 3.572 1.869 0.5499 -0.2850 -0.6707 44dop C25 5991 0.749 3.665 1.947 -0.2846 -0.2857 0.0949 44dop C24 5992 0.767 3.766 1.829 0.0159 -0.3592 -0.1268 44dop O4 5993 0.649 3.851 1.813 -0.1365 0.3252 -0.5197 44dop P1 5994 0.626 3.932 1.679 -0.1734 0.2196 -0.1091 44dop O2 5995 0.752 4.001 1.637 -0.0632 -0.2680 -0.2226 44dop O3 5996 0.605 3.826 1.583 -0.4657 0.3693 0.9336 44dop O5 5997 0.492 4.016 1.710 0.6814 0.8297 0.3514 44dop C23 5998 0.377 3.961 1.643 0.0094 -0.1576 0.5348 44dop C19 5999 0.255 4.031 1.696 0.6206 0.0551 0.6807 44dop N1 6000 0.124 3.996 1.608 -0.3510 -0.2170 0.0926 44dop C20 6001 0.002 4.057 1.685 -0.3296 0.2725 0.1727 44dop H36 6002 0.017 4.165 1.686 -0.7124 0.3400 -0.7821 44dop H37 6003 -0.000 4.012 1.785 -1.4653 4.0586 2.0624 44dop H38 6004 -0.090 4.039 1.631 0.2871 3.5014 -2.3016 44dop C21 6005 0.093 3.851 1.582 0.2703 0.1204 0.1858 44dop H39 6006 0.053 3.810 1.675 -1.1705 3.2650 1.0888 44dop H40 6007 0.185 3.793 1.567 0.7406 0.9816 -0.3132 44dop H41 6008 0.021 3.827 1.504 0.7958 -0.6506 -0.0815 44dop C22 6009 0.146 4.068 1.480 -0.0581 0.5445 0.2409 44dop H42 6010 0.187 4.169 1.486 -1.4770 1.1196 0.6977 44dop H43 6011 0.049 4.072 1.431 -0.7344 -1.5504 1.3026 44dop H44 6012 0.216 4.011 1.418 -0.0561 -0.6425 1.3045 44dop H34 6013 0.229 3.990 1.794 -1.3832 -0.0166 0.1599 44dop H35 6014 0.269 4.139 1.692 0.2412 0.1235 1.1300 44dop H45 6015 0.380 3.989 1.538 -0.8591 1.3065 0.8686 44dop H46 6016 0.369 3.854 1.661 -2.7333 -0.1401 -0.1313 44dop H47 6017 0.847 3.832 1.863 -0.6903 0.4002 0.0914 44dop H48 6018 0.801 3.718 1.737 1.8282 1.7749 -0.6507 44dop H49 6019 0.705 3.733 2.021 2.9919 0.5369 1.5171 44dop O6 6020 0.874 3.611 2.010 0.2315 -0.0539 0.2584 44dop C27 6021 0.974 3.542 1.940 0.3615 0.6325 -0.0336 44dop O8 6022 0.965 3.493 1.830 -0.3035 1.0742 0.2099 44dop C28 6023 1.092 3.510 2.031 -0.1793 -0.6067 0.4318 44dop H52 6024 1.131 3.609 2.057 0.2810 -0.5629 -0.4008 44dop H53 6025 1.174 3.458 1.980 -1.1688 -1.2714 -0.5326 44dop C29 6026 1.067 3.446 2.173 0.6385 -0.0128 -0.0753 44dop H54 6027 1.005 3.517 2.229 -1.3719 -1.1493 -0.7550 44dop H55 6028 1.156 3.427 2.232 0.2448 1.6506 1.1315 44dop C30 6029 0.983 3.321 2.163 0.4631 -0.5559 -0.6539 44dop H56 6030 1.014 3.256 2.081 0.5742 -2.5958 0.9108 44dop H57 6031 0.879 3.346 2.142 -0.4117 -2.7208 0.7143 44dop C31 6032 0.990 3.242 2.300 0.6508 -0.2941 -0.0621 44dop H58 6033 0.981 3.315 2.381 -0.5415 -0.2062 -0.2517 44dop H59 6034 1.089 3.197 2.297 1.3435 0.9446 1.9441 44dop C32 6035 0.888 3.124 2.312 -0.1339 -0.6498 0.1892 44dop H60 6036 0.890 3.057 2.226 1.1149 -0.0222 -0.2989 44dop H61 6037 0.788 3.165 2.329 0.2875 0.7405 -0.4826 44dop C33 6038 0.924 3.040 2.440 -0.5350 -0.4122 -0.1225 44dop H62 6039 0.917 3.101 2.530 0.2444 -1.1610 0.4579 44dop H63 6040 1.030 3.016 2.440 -0.9038 -2.1158 0.2273 44dop C34 6041 0.839 2.916 2.458 -0.2677 0.1380 -0.5574 44dop H64 6042 0.845 2.843 2.377 1.7708 -2.4434 1.7014 44dop H65 6043 0.738 2.958 2.463 -0.0195 0.8379 -1.3076 44dop C35 6044 0.874 2.850 2.592 -0.2194 -0.1390 -0.1872 44dop H66 6045 0.831 2.904 2.675 1.3713 -0.1198 0.6633 44dop C36 6046 0.934 2.733 2.605 0.0800 0.1400 -0.3668 44dop H67 6047 0.953 2.686 2.701 0.4795 0.1479 -0.4419 44dop C37 6048 0.995 2.654 2.490 -0.8841 0.3870 0.1389 44dop H68 6049 0.999 2.715 2.399 -1.0742 -0.4711 -0.4586 44dop H69 6050 0.939 2.563 2.469 -0.1515 0.1479 -0.8460 44dop C38 6051 1.135 2.613 2.532 -0.3918 0.7033 -0.3662 44dop H70 6052 1.174 2.526 2.478 -0.3984 0.5020 -0.0544 44dop H71 6053 1.141 2.582 2.637 2.6166 0.9338 -0.3771 44dop C39 6054 1.233 2.731 2.526 0.2067 -0.1296 0.4678 44dop H72 6055 1.195 2.808 2.593 1.7835 2.0889 -1.0440 44dop H73 6056 1.247 2.772 2.426 0.2977 1.4966 1.1233 44dop C40 6057 1.378 2.673 2.569 0.2792 0.1450 -0.3506 44dop H74 6058 1.420 2.595 2.506 -1.1590 -1.0666 0.1343 44dop H75 6059 1.363 2.617 2.662 -0.3214 0.7383 -0.0772 44dop C41 6060 1.485 2.780 2.588 0.0190 0.4053 -0.2958 44dop H76 6061 1.447 2.858 2.654 -1.4793 -0.8776 0.4476 44dop H77 6062 1.505 2.816 2.488 2.0403 -0.1009 -0.1210 44dop C42 6063 1.614 2.725 2.657 -0.7025 0.6526 0.4127 44dop H78 6064 1.651 2.645 2.592 -0.0325 0.7869 0.6285 44dop H79 6065 1.582 2.677 2.750 -0.7605 0.1581 0.1478 44dop C43 6066 1.710 2.839 2.688 -0.2577 0.0243 0.1475 44dop H80 6067 1.660 2.901 2.763 -0.2331 1.1384 -0.7386 44dop H81 6068 1.713 2.899 2.597 -0.4830 -1.1804 -0.6872 44dop C44 6069 1.852 2.790 2.733 -0.2647 0.2612 0.7771 44dop H82 6070 1.923 2.871 2.748 0.1096 -0.3116 2.3096 44dop H83 6071 1.900 2.726 2.659 0.3035 -0.2407 1.5632 44dop H84 6072 1.848 2.736 2.828 1.2203 -0.8118 0.2613 45dop C18 6073 1.215 2.915 3.399 -0.6951 0.4746 0.3328 45dop H31 6074 1.220 2.830 3.331 1.0919 0.2606 0.6913 45dop H32 6075 1.301 2.913 3.465 -0.7539 0.5845 0.4157 45dop H33 6076 1.224 2.996 3.326 -0.8447 -1.1971 -1.6304 45dop C17 6077 1.088 2.939 3.471 0.0501 -0.6497 -0.0691 45dop H29 6078 1.095 2.882 3.564 -1.6476 -0.8187 0.0018 45dop H30 6079 1.073 3.044 3.495 -0.2354 -0.8714 0.7545 45dop C16 6080 0.971 2.893 3.377 -0.1246 -0.1134 -0.5947 45dop H27 6081 0.967 2.947 3.283 0.4814 -1.1822 -1.2553 45dop H28 6082 0.994 2.791 3.345 -1.7270 0.1283 -2.7001 45dop C15 6083 0.826 2.904 3.441 0.1245 0.1590 -0.7081 45dop H25 6084 0.842 2.900 3.548 -1.0158 0.9104 -0.4878 45dop H26 6085 0.792 3.006 3.420 2.6906 0.3176 -5.7796 45dop C14 6086 0.727 2.801 3.383 0.6737 -0.2261 -0.5678 45dop H23 6087 0.621 2.826 3.390 0.6064 -0.3771 -0.9874 45dop H24 6088 0.743 2.791 3.275 1.9507 -1.0315 -0.3322 45dop C13 6089 0.746 2.658 3.449 0.5925 -0.1163 -0.3955 45dop H21 6090 0.848 2.628 3.424 0.7161 0.0520 -0.0924 45dop H22 6091 0.725 2.662 3.556 -2.6868 -0.0137 -0.9344 45dop C12 6092 0.648 2.556 3.391 -0.4488 0.3599 0.1922 45dop H19 6093 0.653 2.562 3.282 0.6720 3.3009 0.3171 45dop H20 6094 0.679 2.456 3.422 1.5834 1.3292 1.4591 45dop C11 6095 0.502 2.578 3.433 0.1818 -0.7280 -0.4092 45dop H17 6096 0.497 2.554 3.540 -1.4270 0.5000 -0.1549 45dop H18 6097 0.480 2.685 3.432 1.0239 -0.4866 1.6520 45dop C10 6098 0.408 2.489 3.356 0.2034 -0.0446 0.0595 45dop H16 6099 0.376 2.402 3.412 -0.2606 -0.3290 -0.6375 45dop C9 6100 0.355 2.528 3.244 1.1085 -0.1166 -0.4503 45dop H15 6101 0.275 2.464 3.208 1.7601 0.9743 -4.2628 45dop C8 6102 0.406 2.639 3.148 -0.0471 0.6679 -0.5841 45dop H13 6103 0.317 2.699 3.126 0.0724 0.7997 -0.7056 45dop H14 6104 0.489 2.697 3.187 0.6619 -1.6105 1.5318 45dop C7 6105 0.459 2.577 3.023 0.4554 0.4088 0.5400 45dop H11 6106 0.506 2.653 2.960 -0.9204 -0.2300 -1.3720 45dop H12 6107 0.539 2.505 3.037 0.2687 0.0453 -0.1972 45dop C6 6108 0.341 2.513 2.942 -0.3823 0.1719 -0.3263 45dop H9 6109 0.290 2.435 2.999 -0.1338 0.0275 -0.3001 45dop H10 6110 0.263 2.584 2.915 -0.3522 0.7826 1.0993 45dop C5 6111 0.382 2.454 2.809 -0.3774 -0.2759 0.4895 45dop H7 6112 0.453 2.377 2.840 -1.2409 -0.3537 2.4129 45dop H8 6113 0.299 2.405 2.758 0.1174 0.2987 -0.9135 45dop C4 6114 0.463 2.547 2.715 -0.4032 -0.7753 -0.1576 45dop H5 6115 0.409 2.641 2.704 0.4671 -0.3453 -0.8822 45dop H6 6116 0.561 2.561 2.763 -0.2477 -1.4750 -0.2496 45dop C3 6117 0.494 2.494 2.579 -0.0784 0.2414 -0.1184 45dop H3 6118 0.532 2.391 2.586 -2.1776 -0.6491 -1.1202 45dop H4 6119 0.405 2.484 2.518 -0.1566 -0.5286 0.1068 45dop C2 6120 0.595 2.578 2.492 -0.4194 -0.7417 -0.1653 45dop H1 6121 0.552 2.677 2.472 0.0705 -0.4697 0.1007 45dop H2 6122 0.684 2.597 2.551 0.7693 1.0349 -2.3690 45dop C1 6123 0.648 2.516 2.367 0.1340 0.1396 0.4599 45dop O1 6124 0.709 2.412 2.366 -0.2211 -0.1860 0.3097 45dop O7 6125 0.630 2.604 2.269 -0.2430 -0.3177 0.8761 45dop C26 6126 0.669 2.565 2.135 0.2918 -0.8298 0.0522 45dop H50 6127 0.774 2.538 2.132 0.2651 -0.8675 -0.9460 45dop H51 6128 0.617 2.478 2.095 0.4091 -1.0066 0.2855 45dop C25 6129 0.638 2.685 2.043 -0.3852 0.4159 -0.0283 45dop C24 6130 0.748 2.792 2.062 0.4347 0.3481 0.9220 45dop O4 6131 0.868 2.749 1.987 0.4331 0.0577 0.0658 45dop P1 6132 0.889 2.758 1.832 -0.0682 -0.4327 0.4060 45dop O2 6133 0.765 2.770 1.752 -0.0268 0.2561 -0.6587 45dop O3 6134 0.978 2.866 1.797 -0.2320 -1.1406 -0.4373 45dop O5 6135 0.949 2.610 1.813 0.0204 -1.1375 0.4783 45dop C23 6136 0.989 2.576 1.674 -0.2331 0.0849 -0.0041 45dop C19 6137 0.977 2.421 1.655 0.5362 0.6024 0.3339 45dop N1 6138 1.094 2.334 1.682 -0.5164 0.0986 -0.1685 45dop C20 6139 1.057 2.193 1.653 0.8477 -0.3877 0.8771 45dop H36 6140 0.975 2.158 1.716 1.5279 -2.5629 0.6391 45dop H37 6141 1.145 2.131 1.667 0.2496 -2.0441 -1.8965 45dop H38 6142 1.027 2.173 1.550 1.3680 2.2404 0.1497 45dop C21 6143 1.124 2.342 1.828 -0.3583 0.4231 0.0113 45dop H39 6144 1.045 2.296 1.887 -1.1415 -0.8528 -1.9466 45dop H40 6145 1.151 2.441 1.867 -0.5508 1.1084 -1.4935 45dop H41 6146 1.203 2.274 1.858 -2.4478 -1.5639 1.3615 45dop C22 6147 1.215 2.366 1.598 -0.2880 0.1644 0.2012 45dop H42 6148 1.288 2.286 1.615 -2.4415 -2.1760 -1.0113 45dop H43 6149 1.255 2.459 1.638 -0.9510 0.4516 0.1965 45dop H44 6150 1.199 2.362 1.490 0.2554 -1.7246 0.1374 45dop H34 6151 0.886 2.381 1.701 0.8089 -0.9558 -0.4169 45dop H35 6152 0.967 2.405 1.547 2.6044 1.3670 -0.0200 45dop H45 6153 0.926 2.633 1.605 -0.9198 -2.0192 -1.1967 45dop H46 6154 1.090 2.617 1.661 -0.6247 1.1655 0.2316 45dop H47 6155 0.702 2.886 2.028 2.1269 1.3721 1.3555 45dop H48 6156 0.769 2.814 2.167 -1.6473 2.0609 1.0637 45dop H49 6157 0.635 2.658 1.937 -0.6218 -0.9493 0.3134 45dop O6 6158 0.511 2.753 2.074 -0.2496 0.0157 -0.3134 45dop C27 6159 0.400 2.691 2.038 0.4096 -1.0775 0.0331 45dop O8 6160 0.395 2.575 1.996 0.3100 0.0454 0.0353 45dop C28 6161 0.284 2.786 2.066 0.0295 -0.0442 0.5193 45dop H52 6162 0.198 2.736 2.021 -0.2138 1.2070 -0.4836 45dop H53 6163 0.302 2.877 2.008 1.9069 -1.6578 -1.6209 45dop C29 6164 0.259 2.814 2.217 0.6603 0.4781 1.5887 45dop H54 6165 0.182 2.891 2.225 -3.0306 -2.7337 -0.1447 45dop H55 6166 0.353 2.851 2.258 2.9436 -2.3723 -0.6292 45dop C30 6167 0.212 2.688 2.288 0.3726 0.1209 0.4472 45dop H56 6168 0.285 2.607 2.278 -0.6097 -0.8742 1.0865 45dop H57 6169 0.121 2.656 2.237 1.6319 0.0607 -1.9088 45dop C31 6170 0.189 2.721 2.440 0.5297 0.3612 0.2339 45dop H58 6171 0.141 2.818 2.454 -1.2250 -0.3321 -0.7159 45dop H59 6172 0.284 2.708 2.492 0.6586 -0.4855 -0.1956 45dop C32 6173 0.091 2.619 2.507 0.2441 -0.2354 -0.7553 45dop H60 6174 0.134 2.519 2.511 0.0003 -0.3855 -1.6661 45dop H61 6175 -0.002 2.623 2.450 -0.2435 1.9282 0.0821 45dop C33 6176 0.054 2.657 2.660 0.0694 0.2996 0.8198 45dop H62 6177 0.004 2.753 2.666 -0.9183 -0.2455 1.5069 45dop H63 6178 0.149 2.669 2.713 0.5588 -1.4038 0.4097 45dop C34 6179 -0.027 2.545 2.717 0.2089 -0.0476 0.3316 45dop H64 6180 -0.052 2.569 2.821 -0.6359 -1.9616 0.6183 45dop H65 6181 0.046 2.466 2.734 1.0289 0.1416 -1.9745 45dop C35 6182 -0.155 2.493 2.646 0.5341 -1.5247 -0.4445 45dop H66 6183 -0.145 2.419 2.567 1.1951 -1.0284 -0.8320 45dop C36 6184 -0.285 2.531 2.668 -0.0924 0.5906 0.0662 45dop H67 6185 -0.348 2.454 2.626 -0.4347 1.4375 -1.0062 45dop C37 6186 -0.339 2.618 2.772 -0.8310 -0.1632 1.1539 45dop H68 6187 -0.272 2.626 2.857 -1.6882 -3.6943 2.3190 45dop H69 6188 -0.434 2.573 2.802 -0.0419 -2.4509 0.3973 45dop C38 6189 -0.373 2.759 2.711 0.5992 0.1850 -0.2475 45dop H70 6190 -0.467 2.759 2.657 -0.1808 1.3117 1.0517 45dop H71 6191 -0.306 2.792 2.632 -0.8999 1.6451 -0.9612 45dop C39 6192 -0.380 2.864 2.824 0.0066 0.3657 0.4829 45dop H72 6193 -0.394 2.968 2.794 -0.8671 -0.3574 -1.8574 45dop H73 6194 -0.290 2.867 2.887 0.8060 0.3375 -0.6275 45dop C40 6195 -0.501 2.833 2.914 -0.5920 -0.5779 0.1971 45dop H74 6196 -0.495 2.729 2.949 -0.2184 -0.9203 -0.8506 45dop H75 6197 -0.595 2.826 2.858 -1.4097 -0.6088 1.5262 45dop C41 6198 -0.516 2.932 3.043 0.1476 0.3164 -0.0800 45dop H76 6199 -0.420 2.924 3.093 -0.2845 2.5970 1.2561 45dop H77 6200 -0.589 2.879 3.105 -1.9739 0.7300 -2.0801 45dop C42 6201 -0.560 3.078 3.014 -0.5949 -0.1100 0.0008 45dop H78 6202 -0.523 3.112 2.917 0.0969 -0.2606 0.2074 45dop H79 6203 -0.516 3.141 3.091 0.9885 -0.4323 -0.5996 45dop C43 6204 -0.713 3.093 3.006 -0.5554 0.2573 0.0318 45dop H80 6205 -0.753 3.031 3.087 -1.5988 -0.4247 -0.9748 45dop H81 6206 -0.748 3.038 2.919 -1.5908 1.7698 -0.5381 45dop C44 6207 -0.768 3.232 2.994 -0.8028 -0.4193 -0.1934 45dop H82 6208 -0.737 3.253 2.891 0.7394 0.8810 0.4948 45dop H83 6209 -0.730 3.302 3.068 -0.2484 -2.1136 1.2099 45dop H84 6210 -0.876 3.217 2.998 -0.9257 0.4299 -0.1366 46dop C18 6211 0.855 3.446 3.454 -0.3019 0.1037 -0.0248 46dop H31 6212 0.770 3.467 3.388 -1.9391 -1.3953 1.4855 46dop H32 6213 0.922 3.532 3.457 0.7173 -0.6989 0.5257 46dop H33 6214 0.823 3.431 3.557 0.5750 -1.7507 0.0318 46dop C17 6215 0.923 3.311 3.410 -0.2821 -0.0887 -0.2080 46dop H29 6216 0.999 3.272 3.478 -0.8877 -0.0497 0.4975 46dop H30 6217 0.844 3.237 3.420 0.1720 -0.5212 0.2395 46dop C16 6218 0.975 3.319 3.264 -0.3661 0.6613 0.2568 46dop H27 6219 0.999 3.215 3.239 0.1424 1.2431 -1.8219 46dop H28 6220 0.886 3.340 3.204 -1.7473 -2.8085 0.8533 46dop C15 6221 1.093 3.409 3.237 -0.0964 0.4123 0.1078 46dop H25 6222 1.122 3.403 3.132 1.2133 -0.8585 0.5115 46dop H26 6223 1.067 3.515 3.244 -0.3260 0.4684 -1.2611 46dop C14 6224 1.217 3.368 3.320 -0.4450 0.3570 0.2652 46dop H23 6225 1.193 3.376 3.426 -1.7003 1.3636 -0.0646 46dop H24 6226 1.243 3.265 3.297 1.1148 0.8961 -0.5276 46dop C13 6227 1.340 3.457 3.284 0.0593 -0.1727 -0.6814 46dop H21 6228 1.361 3.436 3.179 0.4349 0.0962 -0.6648 46dop H22 6229 1.330 3.566 3.290 -1.0423 -0.2309 -1.3112 46dop C12 6230 1.460 3.415 3.372 0.4143 -0.4110 0.2908 46dop H19 6231 1.476 3.479 3.459 3.4974 -0.3459 -0.2092 46dop H20 6232 1.447 3.313 3.410 -0.1841 -0.9662 -1.3374 46dop C11 6233 1.588 3.442 3.286 -0.8456 -0.1940 -0.1167 46dop H17 6234 1.607 3.545 3.254 3.3823 -0.6702 0.3264 46dop H18 6235 1.674 3.416 3.348 -0.5196 0.3389 -0.3388 46dop C10 6236 1.593 3.360 3.148 0.3564 -0.4067 -0.5200 46dop H16 6237 1.664 3.396 3.074 1.1302 -0.4004 0.2055 46dop C9 6238 1.517 3.257 3.112 -0.3045 0.0458 -0.7287 46dop H15 6239 1.452 3.214 3.188 2.6186 -0.0447 1.9118 46dop C8 6240 1.520 3.186 2.974 0.2121 -1.1014 0.7975 46dop H13 6241 1.590 3.102 2.981 1.5317 -0.0615 0.5212 46dop H14 6242 1.419 3.145 2.968 0.4345 -1.4398 -1.1685 46dop C7 6243 1.539 3.285 2.849 -0.6298 0.3097 -0.7142 46dop H11 6244 1.450 3.348 2.851 -0.3099 0.8162 -1.9299 46dop H12 6245 1.625 3.351 2.862 -2.7205 3.2809 -0.9930 46dop C6 6246 1.551 3.198 2.723 0.2969 1.0167 0.1886 46dop H9 6247 1.649 3.150 2.713 0.6627 1.5751 0.9845 46dop H10 6248 1.483 3.115 2.739 2.1200 0.0893 4.5127 46dop C5 6249 1.509 3.276 2.599 0.0656 -0.3368 -0.1152 46dop H7 6250 1.405 3.305 2.614 -0.0258 0.1035 -1.5153 46dop H8 6251 1.569 3.364 2.577 0.9361 -0.2934 2.1425 46dop C4 6252 1.501 3.180 2.482 0.0611 1.0626 -0.2493 46dop H5 6253 1.590 3.118 2.467 -0.0020 0.7724 0.5330 46dop H6 6254 1.415 3.119 2.510 -0.6092 1.9462 -0.3452 46dop C3 6255 1.461 3.253 2.346 -0.2673 -0.0085 -0.3158 46dop H3 6256 1.448 3.174 2.272 0.9876 -0.7290 0.2067 46dop H4 6257 1.366 3.309 2.350 -1.3069 -1.5942 -1.7937 46dop C2 6258 1.566 3.359 2.293 0.7465 0.9639 0.8650 46dop H1 6259 1.564 3.450 2.353 1.4473 2.5492 -1.3803 46dop H2 6260 1.665 3.314 2.301 0.3061 -0.0440 0.8194 46dop C1 6261 1.533 3.397 2.145 -0.1131 0.1420 -0.2718 46dop O1 6262 1.424 3.384 2.092 0.3657 -0.5752 0.4061 46dop O7 6263 1.637 3.454 2.084 -0.0382 0.2426 -0.2877 46dop C26 6264 1.612 3.517 1.954 -0.2962 -0.0263 -0.7100 46dop H50 6265 1.701 3.564 1.912 -0.4864 0.2493 -0.8065 46dop H51 6266 1.583 3.443 1.879 1.5014 -0.7707 -0.7137 46dop C25 6267 1.507 3.635 1.957 -0.1046 -1.2416 -0.3033 46dop C24 6268 1.459 3.687 1.821 0.3769 -0.4215 -0.2053 46dop O4 6269 1.574 3.721 1.729 -0.0553 0.0522 -0.0778 46dop P1 6270 1.545 3.793 1.588 -0.1917 0.0032 0.0905 46dop O2 6271 1.674 3.851 1.535 0.7456 -0.2621 -0.2043 46dop O3 6272 1.498 3.684 1.497 0.7919 -0.0435 0.5391 46dop O5 6273 1.446 3.916 1.623 -0.4005 0.5181 -0.4389 46dop C23 6274 1.312 3.914 1.569 0.3027 0.7691 0.3501 46dop C19 6275 1.327 3.920 1.415 0.3788 -0.0253 0.6263 46dop N1 6276 1.194 3.948 1.344 -0.1339 0.7007 0.6435 46dop C20 6277 1.216 3.899 1.201 0.1740 0.3551 0.3425 46dop H36 6278 1.201 3.792 1.196 -1.9898 0.5072 2.1853 46dop H37 6279 1.317 3.930 1.174 -1.2091 2.6528 -2.9112 46dop H38 6280 1.146 3.958 1.141 -0.9208 -1.3114 -0.0749 46dop C21 6281 1.170 4.099 1.349 -0.2442 -0.0947 -0.2103 46dop H39 6282 1.171 4.140 1.450 -2.3860 -0.0472 -0.1586 46dop H40 6283 1.072 4.128 1.311 1.2949 2.3732 -2.6342 46dop H41 6284 1.248 4.150 1.293 -1.9979 1.7095 -1.1380 46dop C22 6285 1.077 3.869 1.400 -0.0989 -0.2849 -0.4312 46dop H42 6286 1.071 3.856 1.508 -2.9090 -1.5227 -0.6595 46dop H43 6287 1.069 3.769 1.357 -2.6380 -0.1603 -0.3603 46dop H44 6288 0.982 3.908 1.364 0.0643 0.4554 -0.0723 46dop H34 6289 1.410 3.985 1.386 1.7003 -2.0748 -0.4722 46dop H35 6290 1.350 3.822 1.374 -0.9862 0.1706 -0.6686 46dop H45 6291 1.270 3.821 1.606 -0.5959 0.6179 -0.9932 46dop H46 6292 1.265 4.001 1.616 -0.1602 0.3464 0.6782 46dop H47 6293 1.385 3.622 1.774 -1.5003 -0.0154 2.0470 46dop H48 6294 1.411 3.783 1.841 -1.4172 -1.6798 2.0487 46dop H49 6295 1.418 3.597 2.007 0.2301 -0.1372 1.2115 46dop O6 6296 1.556 3.749 2.035 -0.0491 -0.1925 -0.7039 46dop C27 6297 1.463 3.840 2.083 0.5400 -0.2165 -0.0027 46dop O8 6298 1.344 3.825 2.084 -0.1549 -0.3979 0.0980 46dop C28 6299 1.526 3.955 2.166 -0.0889 0.4218 0.4791 46dop H52 6300 1.469 4.044 2.138 0.6321 1.0505 0.9451 46dop H53 6301 1.628 3.977 2.134 -0.2909 1.5692 0.5590 46dop C29 6302 1.521 3.927 2.319 0.3122 -0.1642 -0.0504 46dop H54 6303 1.422 3.954 2.356 0.0336 -0.2590 -0.7024 46dop H55 6304 1.590 3.996 2.367 1.0616 0.4742 -1.9499 46dop C30 6305 1.570 3.788 2.371 -0.4095 0.5268 0.2220 46dop H56 6306 1.662 3.757 2.322 0.5192 -1.1617 2.8417 46dop H57 6307 1.490 3.719 2.345 0.6711 -1.8190 2.6811 46dop C31 6308 1.601 3.783 2.523 -0.6135 -0.0657 0.3000 46dop H58 6309 1.632 3.883 2.555 1.1647 0.4245 -2.6593 46dop H59 6310 1.678 3.706 2.529 -0.3932 0.1115 -0.2650 46dop C32 6311 1.480 3.725 2.609 -0.0491 -0.2656 -0.2317 46dop H60 6312 1.452 3.624 2.580 1.1410 -0.1168 -2.0849 46dop H61 6313 1.397 3.793 2.590 -0.8107 -0.8280 0.9885 46dop C33 6314 1.520 3.743 2.755 0.3332 -0.3144 0.3760 46dop H62 6315 1.546 3.848 2.771 0.2341 -0.1967 -0.2347 46dop H63 6316 1.608 3.680 2.774 0.0603 -0.8519 -0.1377 46dop C34 6317 1.407 3.707 2.851 -0.8929 -0.1473 0.4394 46dop H64 6318 1.371 3.611 2.815 -1.6025 0.3196 -0.1131 46dop H65 6319 1.317 3.767 2.839 -0.2331 0.8543 0.3612 46dop C35 6320 1.449 3.694 2.993 -0.5499 0.3483 -0.7592 46dop H66 6321 1.530 3.622 3.004 -0.7556 -0.0081 -1.5422 46dop C36 6322 1.408 3.763 3.099 0.6562 -0.7595 -0.1490 46dop H67 6323 1.438 3.741 3.201 -2.2564 -0.9183 0.7679 46dop C37 6324 1.300 3.869 3.091 0.1217 -0.4234 -0.0539 46dop H68 6325 1.273 3.900 3.192 0.5957 1.3530 -0.4420 46dop H69 6326 1.217 3.833 3.030 -0.4578 -3.0950 2.1379 46dop C38 6327 1.366 3.999 3.029 -0.0882 0.2648 0.4969 46dop H70 6328 1.391 3.988 2.923 2.5144 1.9466 0.8384 46dop H71 6329 1.464 4.018 3.074 1.9162 -1.9062 -2.5452 46dop C39 6330 1.263 4.115 3.043 0.2252 0.0618 -0.4271 46dop H72 6331 1.257 4.137 3.150 0.8266 -2.3108 0.1441 46dop H73 6332 1.167 4.083 3.003 -0.0152 0.7091 -0.3856 46dop C40 6333 1.315 4.246 2.971 -0.5751 0.7746 -0.0442 46dop H74 6334 1.316 4.233 2.862 -2.5547 0.2286 -0.0331 46dop H75 6335 1.414 4.277 3.003 0.3722 -1.0955 -1.0009 46dop C41 6336 1.217 4.361 3.001 0.3184 0.1569 0.2218 46dop H76 6337 1.214 4.374 3.109 -2.6168 -1.3294 0.4197 46dop H77 6338 1.118 4.328 2.969 1.5030 -0.9582 -2.6932 46dop C42 6339 1.263 4.485 2.929 1.1224 -0.0703 -0.3698 46dop H78 6340 1.255 4.476 2.821 -0.3032 -1.7948 -0.1692 46dop H79 6341 1.370 4.503 2.943 0.9164 1.1601 -0.2816 46dop C43 6342 1.181 4.606 2.979 0.1548 0.4492 0.3704 46dop H80 6343 1.213 4.630 3.080 -2.7087 1.3723 1.1228 46dop H81 6344 1.074 4.588 2.977 -0.1050 1.9174 -0.2633 46dop C44 6345 1.209 4.738 2.909 0.5566 -0.1678 0.0224 46dop H82 6346 1.316 4.759 2.901 0.5626 -0.2441 -0.0893 46dop H83 6347 1.149 4.813 2.962 2.4258 0.5262 1.2685 46dop H84 6348 1.178 4.724 2.806 -1.9237 0.4370 0.6241 47dop C18 6349 2.944 4.927 3.609 -0.2059 0.0999 0.2258 47dop H31 6350 2.904 5.026 3.631 0.0226 0.7923 -2.2777 47dop H32 6351 2.980 4.939 3.507 -1.8319 -0.5777 -0.4610 47dop H33 6352 3.030 4.902 3.671 0.4935 -1.6973 -1.3772 47dop C17 6353 2.831 4.814 3.624 -0.3101 0.4253 -0.1161 47dop H29 6354 2.797 4.827 3.727 -0.4029 -1.9839 0.2090 47dop H30 6355 2.748 4.831 3.555 -0.5699 0.9489 0.3233 47dop C16 6356 2.897 4.670 3.599 -0.2600 0.1483 0.4520 47dop H27 6357 2.989 4.666 3.658 0.9134 -1.0812 -1.3738 47dop H28 6358 2.830 4.586 3.619 0.4108 -1.1067 -2.1539 47dop C15 6359 2.929 4.647 3.446 0.3381 0.1740 -0.3964 47dop H25 6360 2.847 4.671 3.379 0.0672 2.1093 0.5513 47dop H26 6361 3.006 4.723 3.425 -0.1719 0.7398 -0.2553 47dop C14 6362 2.979 4.506 3.421 0.3027 -1.0347 0.5538 47dop H23 6363 3.068 4.485 3.481 0.4814 -1.8566 0.0240 47dop H24 6364 2.902 4.432 3.441 -0.2490 -0.3517 1.0053 47dop C13 6365 3.035 4.489 3.280 -0.5343 -0.3777 -0.1588 47dop H21 6366 3.109 4.569 3.268 0.3037 -1.2639 -1.0519 47dop H22 6367 3.081 4.390 3.277 -0.4917 -0.3691 0.2063 47dop C12 6368 2.938 4.499 3.158 0.1680 -0.2460 -0.0895 47dop H19 6369 2.864 4.427 3.193 -0.4190 -0.0219 -0.8467 47dop H20 6370 2.892 4.598 3.160 0.4431 -0.1221 0.7204 47dop C11 6371 3.004 4.483 3.027 0.5171 0.0544 0.5103 47dop H17 6372 2.919 4.473 2.960 -0.5645 -1.6990 2.0478 47dop H18 6373 3.055 4.578 3.009 -1.1125 0.7217 -0.7380 47dop C10 6374 3.090 4.355 3.008 -0.0592 -0.7720 -0.5587 47dop H16 6375 3.196 4.365 3.027 -0.2724 0.9701 -0.1242 47dop C9 6376 3.049 4.230 2.986 -0.2294 0.4239 0.0269 47dop H15 6377 3.119 4.148 2.977 1.3417 1.6196 0.6572 47dop C8 6378 2.904 4.192 2.963 0.1162 0.2346 0.0796 47dop H13 6379 2.874 4.112 3.032 -0.7384 -0.8903 -1.5358 47dop H14 6380 2.836 4.273 2.989 0.0130 -0.1996 1.2715 47dop C7 6381 2.883 4.147 2.820 -0.4333 0.4311 0.9021 47dop H11 6382 2.958 4.075 2.786 -1.0921 0.1225 0.0753 47dop H12 6383 2.784 4.100 2.815 -1.3553 2.4126 -0.6462 47dop C6 6384 2.884 4.270 2.719 0.0119 0.2463 -0.0750 47dop H9 6385 2.804 4.332 2.760 -0.2000 0.3564 -0.6429 47dop H10 6386 2.979 4.319 2.740 0.2902 -0.0238 -0.6804 47dop C5 6387 2.878 4.245 2.565 -0.2258 -0.9520 -0.8537 47dop H7 6388 2.954 4.169 2.549 -0.3650 -1.6057 1.2908 47dop H8 6389 2.784 4.193 2.543 0.0594 -1.1747 -1.5591 47dop C4 6390 2.906 4.378 2.485 -0.0945 0.3278 -0.4870 47dop H5 6391 2.835 4.454 2.519 0.5252 1.3921 -1.5208 47dop H6 6392 3.009 4.411 2.503 -0.5252 1.3447 0.2451 47dop C3 6393 2.871 4.356 2.341 -0.6405 -0.1867 0.9705 47dop H3 6394 2.771 4.314 2.334 0.0490 -1.9965 1.1523 47dop H4 6395 2.868 4.452 2.290 0.4492 -1.0138 -0.7670 47dop C2 6396 2.971 4.263 2.274 -0.2211 0.3006 0.7743 47dop H1 6397 3.065 4.317 2.270 -0.3164 0.5116 1.3382 47dop H2 6398 2.970 4.166 2.324 -0.6830 -1.2302 -1.9811 47dop C1 6399 2.937 4.233 2.126 0.1442 -0.2348 0.1433 47dop O1 6400 3.010 4.249 2.028 0.4632 0.3526 0.0174 47dop O7 6401 2.815 4.189 2.109 -0.5732 -0.3734 0.3911 47dop C26 6402 2.766 4.163 1.971 0.0535 -0.3209 -0.5069 47dop H50 6403 2.658 4.151 1.983 0.1225 -4.1158 -2.1426 47dop H51 6404 2.788 4.248 1.907 2.7251 -0.6380 -0.1344 47dop C25 6405 2.834 4.036 1.916 0.3037 -0.3147 -0.0236 47dop C24 6406 2.772 4.010 1.784 0.2260 0.6053 0.7862 47dop O4 6407 2.863 3.924 1.697 0.4151 0.0114 -0.6249 47dop P1 6408 2.867 3.938 1.538 0.5172 0.1980 -0.1688 47dop O2 6409 2.936 4.057 1.492 -0.3002 -0.3285 0.3237 47dop O3 6410 2.940 3.838 1.460 0.3570 -0.1527 -0.8116 47dop O5 6411 2.719 3.901 1.503 -0.4345 -0.5107 -0.4317 47dop C23 6412 2.637 4.000 1.439 -0.1640 0.1249 1.4653 47dop C19 6413 2.499 3.938 1.403 -0.0002 0.7262 0.5032 47dop N1 6414 2.406 4.039 1.326 0.4468 -0.3002 0.5450 47dop C20 6415 2.366 4.151 1.422 0.4605 0.5209 -0.1804 47dop H36 6416 2.306 4.106 1.502 0.9943 -0.7000 -0.4492 47dop H37 6417 2.302 4.220 1.366 -2.0863 -1.0736 0.5857 47dop H38 6418 2.455 4.206 1.452 0.1235 1.8778 -1.5473 47dop C21 6419 2.271 3.979 1.282 -0.1073 -0.0439 -0.4135 47dop H39 6420 2.285 3.959 1.175 0.0442 -0.4848 -0.3123 47dop H40 6421 2.184 4.043 1.287 -0.5305 -0.6351 -0.1516 47dop H41 6422 2.258 3.881 1.328 -0.9013 -1.9199 -4.2093 47dop C22 6423 2.479 4.104 1.211 0.0502 -0.3476 0.1287 47dop H42 6424 2.418 4.191 1.186 -0.1498 -0.8605 -1.2746 47dop H43 6425 2.492 4.033 1.129 -0.0247 1.7266 -1.7725 47dop H44 6426 2.577 4.129 1.251 1.8734 -3.6502 -1.8414 47dop H34 6427 2.515 3.849 1.342 -3.0854 0.3006 0.1599 47dop H35 6428 2.442 3.913 1.493 -0.7147 -0.4021 -0.2334 47dop H45 6429 2.627 4.090 1.500 0.9040 1.5657 -0.3776 47dop H46 6430 2.686 4.039 1.349 -0.7627 1.3862 1.6695 47dop H47 6431 2.683 3.951 1.806 0.7950 -0.4277 0.4278 47dop H48 6432 2.751 4.099 1.725 -2.0735 0.9198 1.9785 47dop H49 6433 2.942 4.048 1.903 0.1750 -0.0355 -0.8807 47dop O6 6434 2.813 3.922 1.997 0.3456 0.1296 -0.3408 47dop C27 6435 2.910 3.879 2.081 0.6542 0.0898 -0.0386 47dop O8 6436 3.023 3.919 2.078 0.2075 0.1680 0.0391 47dop C28 6437 2.868 3.790 2.195 0.5217 -0.5387 0.2744 47dop H52 6438 2.931 3.701 2.192 -0.7970 -1.5323 0.8820 47dop H53 6439 2.764 3.761 2.181 -0.0789 1.4704 0.2830 47dop C29 6440 2.895 3.861 2.330 0.4088 -0.2385 -0.2688 47dop H54 6441 2.818 3.937 2.339 -0.6036 -0.8947 -2.6104 47dop H55 6442 2.994 3.908 2.324 0.2295 -0.0380 -2.3875 47dop C30 6443 2.885 3.760 2.441 0.2302 0.1916 0.0880 47dop H56 6444 2.975 3.697 2.446 -0.3511 -0.6171 0.5290 47dop H57 6445 2.806 3.691 2.413 1.0978 -1.0806 0.6777 47dop C31 6446 2.854 3.824 2.574 0.1570 0.3008 -0.3476 47dop H58 6447 2.755 3.871 2.574 1.0096 2.2597 -2.0024 47dop H59 6448 2.918 3.910 2.594 -2.2776 1.6776 2.1944 47dop C32 6449 2.862 3.722 2.704 0.7914 0.4903 0.0492 47dop H60 6450 2.970 3.712 2.718 0.8063 -0.7392 -0.8607 47dop H61 6451 2.834 3.620 2.679 1.4689 0.4762 -0.6672 47dop C33 6452 2.799 3.782 2.834 0.4960 -0.6695 -0.7807 47dop H62 6453 2.694 3.811 2.824 0.4116 0.8913 2.8645 47dop H63 6454 2.855 3.866 2.874 -0.2968 -0.3628 -0.2813 47dop C34 6455 2.790 3.676 2.948 -0.5845 -0.2308 0.1152 47dop H64 6456 2.758 3.588 2.892 0.3072 0.2984 -1.2734 47dop H65 6457 2.711 3.692 3.021 -0.1886 -3.6029 1.4631 47dop C35 6458 2.925 3.655 3.013 -0.2698 -0.1614 1.0087 47dop H66 6459 2.969 3.741 3.063 0.9135 0.4071 -0.9106 47dop C36 6460 2.980 3.531 3.038 0.3017 0.3634 0.6913 47dop H67 6461 3.068 3.529 3.102 -0.4125 2.0730 1.8057 47dop C37 6462 2.935 3.397 2.992 -0.1065 0.1612 0.1028 47dop H68 6463 3.022 3.330 2.991 1.7025 2.3530 1.4997 47dop H69 6464 2.901 3.401 2.888 -1.1450 2.0179 0.4873 47dop C38 6465 2.828 3.332 3.080 0.2534 -0.1243 -0.0607 47dop H70 6466 2.786 3.249 3.024 -0.3634 -0.3049 0.6483 47dop H71 6467 2.743 3.400 3.088 -0.9526 -1.7097 1.0816 47dop C39 6468 2.877 3.298 3.224 -0.3358 -1.0103 -0.5106 47dop H72 6469 2.928 3.387 3.259 -1.0223 -0.7490 -0.1494 47dop H73 6470 2.946 3.213 3.227 0.1447 -0.6126 2.0198 47dop C40 6471 2.761 3.262 3.325 0.5016 -0.0287 0.2847 47dop H74 6472 2.721 3.162 3.307 -2.1218 1.0121 -0.1369 47dop H75 6473 2.686 3.342 3.332 1.2846 0.7135 0.4308 47dop C41 6474 2.823 3.246 3.468 -0.4345 0.2947 1.0574 47dop H76 6475 2.866 3.344 3.492 -3.3485 2.3048 -1.2211 47dop H77 6476 2.887 3.158 3.459 -2.1256 -0.9130 0.3401 47dop C42 6477 2.721 3.218 3.578 0.6748 -0.2735 -0.5729 47dop H78 6478 2.665 3.126 3.561 0.2370 0.1538 -1.5144 47dop H79 6479 2.640 3.290 3.586 -0.0449 -1.2786 2.5325 47dop C43 6480 2.798 3.204 3.711 0.5264 0.5540 -0.9223 47dop H80 6481 2.832 3.300 3.750 -1.2715 1.2493 -0.9500 47dop H81 6482 2.887 3.141 3.708 0.2185 0.0241 0.5716 47dop C44 6483 2.710 3.148 3.829 0.5895 1.2362 0.3133 47dop H82 6484 2.686 3.045 3.802 2.1853 1.2020 -1.1996 47dop H83 6485 2.616 3.204 3.831 -0.1324 0.0525 0.8810 47dop H84 6486 2.766 3.144 3.922 0.2696 -0.0269 0.4791 48dop C18 6487 2.723 2.365 3.726 -0.1739 0.1206 -0.3468 48dop H31 6488 2.690 2.269 3.687 -1.4347 1.3318 -2.5030 48dop H32 6489 2.645 2.422 3.777 -0.1975 -0.1217 -0.1135 48dop H33 6490 2.797 2.350 3.805 -2.3017 0.8839 1.9077 48dop C17 6491 2.777 2.438 3.603 -0.0759 -0.4387 0.2087 48dop H29 6492 2.820 2.535 3.627 4.1656 -1.7841 -0.9509 48dop H30 6493 2.856 2.373 3.564 -0.4257 0.0345 -1.3696 48dop C16 6494 2.666 2.444 3.493 0.3941 -0.5102 -0.1678 48dop H27 6495 2.646 2.341 3.463 0.2094 -0.3417 -0.6500 48dop H28 6496 2.573 2.491 3.526 -0.0728 0.1433 -2.2569 48dop C15 6497 2.712 2.530 3.373 0.0658 0.0727 -0.1842 48dop H25 6498 2.736 2.629 3.413 0.3197 -0.5516 1.2842 48dop H26 6499 2.807 2.500 3.328 0.7654 -0.8510 1.7802 48dop C14 6500 2.607 2.538 3.260 0.7368 -0.2930 0.9724 48dop H23 6501 2.579 2.436 3.232 -0.7706 0.4333 -0.3353 48dop H24 6502 2.515 2.588 3.294 -0.5902 -1.3670 -0.8587 48dop C13 6503 2.657 2.629 3.143 -0.2780 0.6287 -0.3364 48dop H21 6504 2.692 2.726 3.181 1.2870 -0.3034 0.7265 48dop H22 6505 2.743 2.589 3.090 0.4131 -0.7013 1.6657 48dop C12 6506 2.548 2.656 3.032 0.5698 -0.8926 -0.9894 48dop H19 6507 2.521 2.563 2.980 0.5556 -0.2135 -2.2393 48dop H20 6508 2.460 2.696 3.082 2.2547 -1.0128 2.3617 48dop C11 6509 2.585 2.745 2.914 -0.4858 0.5800 -1.0813 48dop H17 6510 2.626 2.835 2.960 -0.5269 -0.4677 1.1322 48dop H18 6511 2.663 2.691 2.861 -1.3299 -2.8777 0.9257 48dop C10 6512 2.468 2.782 2.828 -0.6742 -0.2568 0.2754 48dop H16 6513 2.415 2.874 2.851 -0.1196 1.0698 -3.1573 48dop C9 6514 2.431 2.738 2.706 0.6291 0.1701 0.4882 48dop H15 6515 2.354 2.794 2.654 -0.6198 -0.1153 1.9358 48dop C8 6516 2.468 2.610 2.639 -0.1169 -0.6374 -0.1323 48dop H13 6517 2.540 2.549 2.694 1.9051 0.7335 -1.1281 48dop H14 6518 2.380 2.547 2.626 0.5577 -1.7078 0.3412 48dop C7 6519 2.515 2.645 2.504 -0.1657 0.4083 0.4313 48dop H11 6520 2.538 2.551 2.454 -1.3419 1.2673 -1.9274 48dop H12 6521 2.445 2.680 2.427 0.8466 2.9426 0.5512 48dop C6 6522 2.637 2.738 2.504 0.0634 0.2353 -0.2239 48dop H9 6523 2.604 2.830 2.552 -1.4393 0.2716 -1.2326 48dop H10 6524 2.709 2.688 2.568 0.1123 0.7067 0.0944 48dop C5 6525 2.701 2.769 2.372 0.4698 -0.9038 0.3300 48dop H7 6526 2.709 2.686 2.301 0.0157 1.7641 -3.1087 48dop H8 6527 2.636 2.839 2.319 -0.0685 -1.0687 0.7677 48dop C4 6528 2.833 2.835 2.403 -0.2097 -0.2942 -0.0507 48dop H5 6529 2.826 2.919 2.472 0.3680 0.1467 -0.5101 48dop H6 6530 2.895 2.762 2.455 -0.8295 0.3022 1.5848 48dop C3 6531 2.910 2.876 2.269 -0.2534 -0.5555 -0.2172 48dop H3 6532 2.937 2.790 2.208 0.5674 1.5458 -3.0038 48dop H4 6533 2.852 2.950 2.213 -0.6875 1.4675 2.7018 48dop C2 6534 3.044 2.939 2.303 -0.2666 0.4141 0.3153 48dop H1 6535 3.030 3.015 2.380 -1.7265 -0.9409 1.4553 48dop H2 6536 3.121 2.864 2.322 -1.9614 -1.7955 -1.0240 48dop C1 6537 3.099 3.008 2.181 -0.3269 -0.4549 0.1236 48dop O1 6538 3.048 2.989 2.071 0.2497 -0.2747 -0.1558 48dop O7 6539 3.211 3.080 2.201 0.3545 0.0565 0.0303 48dop C26 6540 3.264 3.154 2.089 -0.5257 -0.1688 -0.9937 48dop H50 6541 3.366 3.184 2.115 0.5434 -2.2970 -2.4836 48dop H51 6542 3.276 3.082 2.008 1.4497 0.2286 -1.1077 48dop C25 6543 3.163 3.270 2.044 -0.6269 0.1582 -0.1339 48dop C24 6544 3.225 3.330 1.912 0.0168 0.1819 1.1852 48dop O4 6545 3.118 3.386 1.828 0.2048 -0.0892 0.0743 48dop P1 6546 3.160 3.474 1.706 -0.3126 -0.0440 0.0609 48dop O2 6547 3.277 3.417 1.632 -0.5844 -0.2980 0.5195 48dop O3 6548 3.043 3.469 1.622 0.1351 0.0142 0.0623 48dop O5 6549 3.210 3.618 1.760 0.4207 -0.6495 0.2803 48dop C23 6550 3.179 3.733 1.679 -0.3715 -0.2702 0.8388 48dop C19 6551 3.151 3.865 1.757 -0.2551 -0.0503 0.5893 48dop N1 6552 3.266 3.922 1.833 -0.6208 -0.0918 -0.8376 48dop C20 6553 3.301 3.834 1.951 -0.0850 0.1925 -0.1246 48dop H36 6554 3.400 3.858 1.989 0.2499 -0.1861 -0.7520 48dop H37 6555 3.293 3.733 1.912 -0.9285 0.6555 -1.2048 48dop H38 6556 3.222 3.854 2.024 1.3689 0.4653 1.4330 48dop C21 6557 3.231 4.065 1.879 -0.3996 -0.2062 -0.8051 48dop H39 6558 3.320 4.097 1.934 0.7359 -1.2116 -1.9810 48dop H40 6559 3.200 4.130 1.797 -0.4951 -0.2863 -0.8333 48dop H41 6560 3.146 4.065 1.947 -1.0425 0.8037 -1.5732 48dop C22 6561 3.386 3.928 1.740 0.0085 0.4611 -0.2126 48dop H42 6562 3.423 3.829 1.714 2.5241 1.0736 0.7772 48dop H43 6563 3.472 3.981 1.782 0.3787 -0.4191 0.1618 48dop H44 6564 3.350 3.985 1.655 -2.4284 -0.0178 0.4206 48dop H34 6565 3.134 3.940 1.681 -1.0886 1.2351 1.9897 48dop H35 6566 3.064 3.858 1.823 0.0796 -1.6725 0.8985 48dop H45 6567 3.257 3.738 1.603 -0.1978 0.0865 1.0393 48dop H46 6568 3.087 3.704 1.626 0.2995 0.5993 -0.8714 48dop H47 6569 3.296 3.411 1.932 0.0005 1.0128 -1.6896 48dop H48 6570 3.272 3.248 1.857 -0.2941 0.8117 -0.0502 48dop H49 6571 3.067 3.224 2.020 -0.7370 0.6984 -0.7569 48dop O6 6572 3.137 3.373 2.137 -0.4112 0.3990 0.2601 48dop C27 6573 3.240 3.431 2.201 -0.0201 -0.7570 -0.1044 48dop O8 6574 3.358 3.423 2.167 0.3132 0.0210 0.0246 48dop C28 6575 3.201 3.509 2.331 0.3796 0.0309 0.5460 48dop H52 6576 3.092 3.508 2.330 0.1736 3.4069 -3.0098 48dop H53 6577 3.229 3.614 2.316 -1.8920 0.4512 -1.2273 48dop C29 6578 3.263 3.446 2.454 -0.1657 -0.3173 -0.2418 48dop H54 6579 3.370 3.453 2.439 0.4166 0.9825 3.4528 48dop H55 6580 3.236 3.340 2.464 0.2503 -0.6105 -1.9639 48dop C30 6581 3.222 3.530 2.571 0.7126 0.7929 -0.5331 48dop H56 6582 3.116 3.557 2.567 0.3598 -0.3699 0.3948 48dop H57 6583 3.272 3.626 2.561 -0.0688 1.1761 -0.8677 48dop C31 6584 3.261 3.463 2.704 1.4268 0.3185 0.5053 48dop H58 6585 3.209 3.368 2.717 0.6000 0.5891 -0.6911 48dop H59 6586 3.207 3.521 2.780 -0.5244 -0.8993 0.1154 48dop C32 6587 3.412 3.457 2.726 -0.1973 0.3184 -0.7468 48dop H60 6588 3.446 3.561 2.727 -1.9742 0.9401 -1.0918 48dop H61 6589 3.464 3.404 2.646 1.7347 0.6456 0.2327 48dop C33 6590 3.422 3.395 2.873 -0.1421 0.7950 0.8483 48dop H62 6591 3.385 3.293 2.882 -0.2676 1.0308 4.2976 48dop H63 6592 3.365 3.450 2.948 0.9700 1.0527 1.5367 48dop C34 6593 3.576 3.389 2.917 0.4537 0.3054 -0.1422 48dop H64 6594 3.618 3.485 2.948 0.5372 0.4036 -0.5645 48dop H65 6595 3.627 3.344 2.832 -0.2706 -0.9432 0.0585 48dop C35 6596 3.584 3.295 3.037 0.0411 0.4549 -0.5566 48dop H66 6597 3.586 3.190 3.007 2.1386 0.6932 -1.4174 48dop C36 6598 3.597 3.331 3.165 -0.6965 0.4045 0.2238 48dop H67 6599 3.606 3.250 3.238 -0.3165 -1.0041 -1.3291 48dop C37 6600 3.589 3.470 3.223 0.0496 -0.3033 -0.4778 48dop H68 6601 3.561 3.468 3.329 3.0100 -0.2599 0.4051 48dop H69 6602 3.511 3.527 3.172 -1.8156 -0.1187 2.3550 48dop C38 6603 3.723 3.553 3.209 -0.2322 0.2022 -0.0129 48dop H70 6604 3.706 3.654 3.246 2.0912 1.2337 -1.5267 48dop H71 6605 3.741 3.569 3.102 -0.7144 3.2644 0.2807 48dop C39 6606 3.851 3.481 3.271 0.2050 -0.7462 0.5151 48dop H72 6607 3.863 3.384 3.223 -3.5183 -0.5373 -1.1588 48dop H73 6608 3.844 3.461 3.378 1.3798 -2.3751 0.3245 48dop C40 6609 3.977 3.575 3.247 -0.5244 0.3043 0.6438 48dop H74 6610 3.970 3.657 3.318 -0.4425 -0.4973 1.6072 48dop H75 6611 3.988 3.614 3.146 -1.8704 0.5943 0.5940 48dop C41 6612 4.110 3.489 3.276 -0.3104 0.6578 -0.2264 48dop H76 6613 4.111 3.392 3.225 1.6370 0.1522 0.6553 48dop H77 6614 4.099 3.464 3.382 2.8527 0.3684 0.1435 48dop C42 6615 4.240 3.561 3.256 -0.0949 0.1413 0.0112 48dop H78 6616 4.320 3.490 3.276 -1.6363 -2.3444 -2.0639 48dop H79 6617 4.257 3.635 3.335 3.0847 -1.0983 0.6601 48dop C43 6618 4.254 3.619 3.110 -0.5274 -0.8109 0.2208 48dop H80 6619 4.180 3.698 3.098 -0.5362 -0.7626 0.5734 48dop H81 6620 4.238 3.540 3.037 -1.7407 1.0475 -1.6537 48dop C44 6621 4.391 3.683 3.085 -0.3896 0.8441 -0.1057 48dop H82 6622 4.401 3.714 2.981 1.1137 1.0245 0.0634 48dop H83 6623 4.465 3.611 3.121 -0.7684 0.4756 -0.0567 48dop H84 6624 4.406 3.776 3.140 1.2541 0.9596 -0.7013 49dop C18 6625 3.743 4.033 3.441 0.6380 0.6058 -1.1283 49dop H31 6626 3.758 3.928 3.464 0.3469 1.1287 1.9829 49dop H32 6627 3.688 4.040 3.347 -0.7771 -1.1036 -0.4745 49dop H33 6628 3.680 4.078 3.518 1.1655 -0.6928 0.1050 49dop C17 6629 3.872 4.110 3.433 -0.0861 -0.2332 -0.3672 49dop H29 6630 3.856 4.218 3.424 -0.7871 -0.4065 -1.3123 49dop H30 6631 3.934 4.098 3.522 -1.8694 -0.8936 0.8335 49dop C16 6632 3.962 4.057 3.320 0.0345 0.2000 -0.1357 49dop H27 6633 3.980 3.950 3.317 -0.0250 0.2041 -0.7521 49dop H28 6634 3.917 4.084 3.224 0.1740 2.2390 0.3153 49dop C15 6635 4.111 4.118 3.332 0.1643 0.2012 0.0870 49dop H25 6636 4.101 4.227 3.338 0.3593 0.3915 -2.1651 49dop H26 6637 4.165 4.084 3.421 -1.3108 -0.1497 0.8901 49dop C14 6638 4.209 4.067 3.225 0.3850 0.5786 -0.1855 49dop H23 6639 4.240 3.962 3.235 2.8942 1.2347 -0.2965 49dop H24 6640 4.157 4.084 3.131 0.1693 0.6382 -0.0573 49dop C13 6641 4.339 4.145 3.221 -0.0277 -0.0062 0.1347 49dop H21 6642 4.325 4.253 3.219 1.2836 0.1762 -1.7229 49dop H22 6643 4.390 4.132 3.317 1.1144 0.0501 -0.4435 49dop C12 6644 4.427 4.111 3.090 -0.3841 0.4866 0.4346 49dop H19 6645 4.531 4.133 3.115 0.1557 -1.5063 0.1528 49dop H20 6646 4.427 4.004 3.070 -2.2345 0.4551 0.4443 49dop C11 6647 4.383 4.190 2.970 -0.6909 -0.2174 -0.4251 49dop H17 6648 4.279 4.169 2.945 -0.8287 -1.4455 1.0457 49dop H18 6649 4.382 4.295 3.000 2.3904 -0.2708 0.2290 49dop C10 6650 4.482 4.177 2.854 -0.7844 0.4411 -0.1370 49dop H16 6651 4.573 4.236 2.858 0.0906 -0.8528 -0.3003 49dop C9 6652 4.467 4.099 2.748 -0.5474 -0.3037 -0.3337 49dop H15 6653 4.547 4.092 2.675 1.3387 -0.3631 1.6307 49dop C8 6654 4.364 3.994 2.732 -0.3624 0.3533 0.1211 49dop H13 6655 4.414 3.898 2.715 0.2179 0.6273 0.2393 49dop H14 6656 4.304 3.983 2.822 1.4260 -0.2577 1.3007 49dop C7 6657 4.279 4.033 2.607 0.0057 0.2465 0.5195 49dop H11 6658 4.206 3.953 2.591 1.3359 -0.9567 0.2898 49dop H12 6659 4.226 4.128 2.619 -1.1892 -0.0014 -2.0707 49dop C6 6660 4.353 4.037 2.470 -0.2563 -0.3307 0.9838 49dop H9 6661 4.279 4.054 2.391 -0.3893 -1.9119 0.7274 49dop H10 6662 4.417 4.125 2.471 -1.4379 0.5643 0.8382 49dop C5 6663 4.428 3.908 2.434 0.0818 0.5422 0.4853 49dop H7 6664 4.498 3.884 2.514 -0.0355 0.6508 0.6224 49dop H8 6665 4.358 3.824 2.429 -1.3542 1.6249 1.4633 49dop C4 6666 4.506 3.929 2.305 0.1793 -0.4460 0.1806 49dop H5 6667 4.597 3.987 2.319 1.1346 -1.7048 -0.6033 49dop H6 6668 4.547 3.828 2.292 -1.1451 -0.7778 -1.9562 49dop C3 6669 4.428 3.966 2.175 -0.9937 -0.2000 -0.0310 49dop H3 6670 4.382 4.065 2.177 1.6201 1.1070 -0.1603 49dop H4 6671 4.492 3.972 2.087 -0.6928 0.8763 0.2415 49dop C2 6672 4.322 3.857 2.155 -0.0134 0.5444 -0.4311 49dop H1 6673 4.374 3.761 2.163 0.3207 0.6297 -1.4799 49dop H2 6674 4.245 3.852 2.232 0.1264 2.1343 -0.1526 49dop C1 6675 4.248 3.862 2.023 -0.6588 -0.4730 0.1255 49dop O1 6676 4.312 3.887 1.919 -0.2506 0.5473 -0.2761 49dop O7 6677 4.113 3.847 2.036 0.2317 0.7731 -0.2301 49dop C26 6678 4.017 3.878 1.927 0.3030 0.0225 -0.0747 49dop H50 6679 3.924 3.833 1.961 1.0737 -1.6516 -0.0923 49dop H51 6680 4.005 3.986 1.914 -3.5691 -0.1963 0.4837 49dop C25 6681 4.048 3.798 1.796 -0.5291 -1.2747 -0.1837 49dop C24 6682 3.954 3.848 1.688 -0.5929 0.1901 -0.0983 49dop O4 6683 4.001 3.800 1.560 -0.0031 0.6074 -0.0611 49dop P1 6684 4.080 3.890 1.460 0.0045 0.4225 0.2030 49dop O2 6685 3.988 3.933 1.348 0.1748 0.3438 0.1494 49dop O3 6686 4.155 4.005 1.520 -0.2215 0.1655 -0.2729 49dop O5 6687 4.176 3.771 1.423 0.7162 -0.4816 0.2876 49dop C23 6688 4.270 3.783 1.313 -0.2050 -0.4194 -0.1878 49dop C19 6689 4.354 3.648 1.312 -0.1869 0.6865 0.7012 49dop N1 6690 4.466 3.635 1.415 -0.0608 0.1378 -0.1377 49dop C20 6691 4.421 3.605 1.557 -0.1814 0.2578 -0.0138 49dop H36 6692 4.396 3.499 1.561 -2.3088 0.5651 -2.2510 49dop H37 6693 4.325 3.657 1.565 -0.4945 -0.0223 -1.6091 49dop H38 6694 4.493 3.643 1.629 -0.4272 -1.8769 1.4549 49dop C21 6695 4.560 3.750 1.420 0.2487 0.0166 -0.1217 49dop H39 6696 4.597 3.790 1.325 0.4530 1.1210 0.4083 49dop H40 6697 4.644 3.722 1.484 0.3650 2.4575 0.9027 49dop H41 6698 4.511 3.828 1.478 0.5829 0.5465 -0.5398 49dop C22 6699 4.562 3.527 1.373 -0.2210 -0.5473 -0.9819 49dop H42 6700 4.594 3.554 1.272 -3.2907 -0.2277 -1.9991 49dop H43 6701 4.505 3.434 1.370 -1.2887 -0.0073 0.9826 49dop H44 6702 4.632 3.524 1.456 -1.8907 -0.4237 0.4737 49dop H34 6703 4.295 3.558 1.333 -0.4292 0.8608 0.7668 49dop H35 6704 4.411 3.624 1.222 0.5741 -1.0346 1.5835 49dop H45 6705 4.220 3.795 1.216 0.8736 -0.4815 -0.7617 49dop H46 6706 4.329 3.874 1.328 -0.5047 -0.4551 1.3354 49dop H47 6707 3.857 3.801 1.703 -0.7684 -0.3880 -2.5848 49dop H48 6708 3.944 3.956 1.674 -0.0733 0.3145 0.4434 49dop H49 6709 4.150 3.809 1.757 0.1206 -0.1717 1.7074 49dop O6 6710 4.029 3.660 1.820 0.0582 -0.6329 -0.2974 49dop C27 6711 4.135 3.576 1.849 -0.2234 -0.0781 -0.7893 49dop O8 6712 4.254 3.594 1.815 0.3154 0.2124 -0.1601 49dop C28 6713 4.095 3.450 1.927 -0.1795 0.5652 -0.8998 49dop H52 6714 4.142 3.362 1.882 -2.0015 -0.5137 -0.8142 49dop H53 6715 3.987 3.437 1.915 -0.0305 -1.9327 -0.2034 49dop C29 6716 4.117 3.469 2.083 -0.1805 0.2302 0.2429 49dop H54 6717 4.067 3.388 2.138 0.8707 -0.1197 0.7042 49dop H55 6718 4.063 3.559 2.113 0.7842 0.5498 1.0580 49dop C30 6719 4.267 3.467 2.131 0.2437 -0.0746 -0.3512 49dop H56 6720 4.325 3.546 2.082 0.5937 0.2513 0.5628 49dop H57 6721 4.317 3.375 2.100 -0.4020 -0.4877 -0.1708 49dop C31 6722 4.289 3.485 2.282 0.4921 0.9576 -0.3740 49dop H58 6723 4.232 3.411 2.337 1.6446 0.1022 -0.2892 49dop H59 6724 4.240 3.579 2.310 0.2487 0.7042 0.0547 49dop C32 6725 4.439 3.483 2.327 -0.5736 -0.0608 -0.1541 49dop H60 6726 4.492 3.565 2.279 -0.3338 0.0986 0.3808 49dop H61 6727 4.486 3.393 2.286 0.4568 -1.6991 4.0836 49dop C33 6728 4.440 3.471 2.475 -0.0744 -0.1577 0.0287 49dop H62 6729 4.370 3.393 2.507 -1.6332 0.8644 -0.7392 49dop H63 6730 4.392 3.565 2.504 -1.0173 -0.5587 -0.1631 49dop C34 6731 4.585 3.462 2.531 0.4539 0.2595 -0.0061 49dop H64 6732 4.651 3.545 2.508 -0.4919 0.7330 -1.0821 49dop H65 6733 4.621 3.369 2.486 0.4542 -0.3197 1.1597 49dop C35 6734 4.592 3.437 2.680 0.2131 0.1135 0.2472 49dop H66 6735 4.566 3.336 2.709 0.9105 -0.2731 -0.4587 49dop C36 6736 4.635 3.517 2.778 -0.4873 0.2041 0.5393 49dop H67 6737 4.631 3.473 2.877 -2.8663 -1.2524 -0.1358 49dop C37 6738 4.687 3.660 2.758 -0.9739 0.4908 -0.2108 49dop H68 6739 4.671 3.721 2.847 2.0409 1.5357 -0.2558 49dop H69 6740 4.632 3.707 2.676 -0.7534 1.3613 0.1227 49dop C38 6741 4.838 3.663 2.722 -0.3989 -0.0219 -0.0980 49dop H70 6742 4.846 3.593 2.639 -1.0183 0.6003 -0.7008 49dop H71 6743 4.897 3.635 2.810 0.7153 0.7329 -0.5840 49dop C39 6744 4.874 3.807 2.677 -0.0842 -0.1253 0.5610 49dop H72 6745 4.982 3.820 2.683 -0.3567 2.9843 0.2558 49dop H73 6746 4.849 3.873 2.760 -2.5256 0.7216 -0.7691 49dop C40 6747 4.803 3.874 2.547 -0.3018 0.0727 0.2047 49dop H74 6748 4.698 3.890 2.572 -0.5786 -2.7291 1.2103 49dop H75 6749 4.803 3.808 2.460 0.2499 0.7057 -0.2888 49dop C41 6750 4.862 4.014 2.513 -0.7868 -1.2908 0.1523 49dop H76 6751 4.814 4.091 2.574 0.1194 -2.3398 2.3061 49dop H77 6752 4.834 4.044 2.412 2.9685 -1.1213 -0.9873 49dop C42 6753 5.013 4.036 2.506 0.0806 0.1383 -0.7510 49dop H78 6754 5.043 4.097 2.421 0.0756 0.0982 -0.7823 49dop H79 6755 5.061 3.942 2.480 2.4657 0.3084 2.4248 49dop C43 6756 5.073 4.096 2.638 0.1588 -0.1271 0.0666 49dop H80 6757 5.086 4.026 2.721 1.2720 1.4763 1.3175 49dop H81 6758 5.008 4.174 2.679 -0.7925 -0.0470 -1.5409 49dop C44 6759 5.213 4.149 2.613 0.2298 0.1154 0.3396 49dop H82 6760 5.218 4.232 2.542 -2.8682 -0.7722 -1.0859 49dop H83 6761 5.276 4.069 2.574 -1.0190 -0.3293 -0.8343 49dop H84 6762 5.251 4.194 2.706 -1.5485 -1.4381 1.9040 50dop C18 6763 3.975 4.277 2.957 0.0989 -0.1009 -0.9594 50dop H31 6764 4.080 4.305 2.949 -0.4520 2.4292 -0.3256 50dop H32 6765 3.957 4.236 3.057 -2.0186 -2.3663 -2.1602 50dop H33 6766 3.909 4.363 2.944 2.6982 2.5153 1.4760 50dop C17 6767 3.921 4.161 2.871 0.1472 -0.4880 0.2669 50dop H29 6768 3.812 4.161 2.875 0.1544 -0.2885 0.4961 50dop H30 6769 3.937 4.179 2.764 -0.6137 -0.8044 0.0962 50dop C16 6770 3.968 4.021 2.917 -0.5945 0.0679 0.1905 50dop H27 6771 4.077 4.017 2.925 -0.6394 0.9656 1.7400 50dop H28 6772 3.933 4.008 3.019 2.7132 0.0949 1.4540 50dop C15 6773 3.913 3.911 2.831 -0.1557 -0.5095 0.3747 50dop H25 6774 3.804 3.903 2.831 -0.3029 1.2254 0.5317 50dop H26 6775 3.939 3.932 2.727 2.4587 -0.9019 0.8638 50dop C14 6776 3.984 3.783 2.871 -0.3833 -0.4915 0.5093 50dop H23 6777 4.092 3.791 2.881 -0.2406 -1.8980 0.2727 50dop H24 6778 3.942 3.749 2.966 -2.7895 -0.0300 -0.2989 50dop C13 6779 3.960 3.672 2.767 0.7806 0.2762 -0.0379 50dop H21 6780 3.853 3.671 2.744 0.4956 -1.9575 1.0955 50dop H22 6781 4.014 3.685 2.673 0.6530 2.1114 0.1134 50dop C12 6782 4.001 3.537 2.825 -0.4754 0.4679 -0.3057 50dop H19 6783 4.108 3.516 2.817 -1.0469 -4.4117 1.0977 50dop H20 6784 3.966 3.529 2.928 -0.3351 2.5382 -0.0578 50dop C11 6785 3.937 3.424 2.739 -0.1915 -0.8725 0.5733 50dop H17 6786 3.831 3.446 2.722 0.4606 1.9039 -0.4225 50dop H18 6787 3.980 3.418 2.639 0.5358 -0.4946 0.8546 50dop C10 6788 3.948 3.296 2.810 0.4669 -0.0515 -0.3988 50dop H16 6789 3.906 3.286 2.909 0.7071 -2.8833 -0.4959 50dop C9 6790 3.984 3.178 2.761 0.2611 -0.0392 -0.9460 50dop H15 6791 3.970 3.088 2.821 -0.3872 0.2278 -0.6827 50dop C8 6792 4.017 3.151 2.614 -0.4463 0.0861 0.6459 50dop H13 6793 3.975 3.055 2.584 -1.6267 0.1072 2.1143 50dop H14 6794 3.970 3.227 2.552 0.4015 1.5380 1.7141 50dop C7 6795 4.168 3.129 2.586 0.3412 0.0606 -1.2912 50dop H11 6796 4.219 3.223 2.612 0.8080 -0.9222 1.7021 50dop H12 6797 4.210 3.067 2.665 2.4924 0.4615 -2.0237 50dop C6 6798 4.210 3.086 2.450 -0.7069 -0.5522 -0.2176 50dop H9 6799 4.148 3.009 2.404 -1.3649 0.8172 -1.7591 50dop H10 6800 4.205 3.167 2.376 2.5234 -0.9395 -1.0363 50dop C5 6801 4.350 3.035 2.467 0.2503 -0.2409 -0.5035 50dop H7 6802 4.421 3.116 2.487 -2.3074 1.5829 2.0167 50dop H8 6803 4.350 2.974 2.558 0.9923 1.1058 0.4430 50dop C4 6804 4.394 2.947 2.353 -0.8020 -0.5373 -0.0619 50dop H5 6805 4.489 2.906 2.391 0.2763 1.4638 -0.4476 50dop H6 6806 4.320 2.869 2.335 -0.6218 -0.6155 -0.4663 50dop C3 6807 4.423 3.035 2.228 0.2251 0.6479 -0.3552 50dop H3 6808 4.326 3.069 2.191 -0.2203 -1.5466 -1.3711 50dop H4 6809 4.477 3.124 2.260 -0.7439 1.0175 0.2995 50dop C2 6810 4.498 2.958 2.114 -0.8712 0.1454 0.0322 50dop H1 6811 4.605 2.979 2.112 -0.9358 0.8738 1.8917 50dop H2 6812 4.497 2.851 2.132 0.5381 0.5094 2.7605 50dop C1 6813 4.443 2.988 1.980 -0.4709 -0.1560 0.0195 50dop O1 6814 4.333 2.954 1.942 -0.3545 0.1148 -0.2720 50dop O7 6815 4.545 3.045 1.907 0.8526 0.4804 -0.0739 50dop C26 6816 4.523 3.086 1.768 -0.4716 0.7615 0.5350 50dop H50 6817 4.609 3.128 1.715 -0.6144 -3.0404 -3.2493 50dop H51 6818 4.494 2.994 1.715 0.8740 1.2819 -1.1843 50dop C25 6819 4.412 3.189 1.756 0.0982 0.7186 -0.5773 50dop C24 6820 4.373 3.214 1.612 0.3510 -0.1116 0.4737 50dop O4 6821 4.269 3.314 1.613 -1.1969 -1.0918 -0.2964 50dop P1 6822 4.185 3.339 1.484 -0.0837 -0.2377 0.2583 50dop O2 6823 4.269 3.333 1.364 0.5789 -0.2787 0.2761 50dop O3 6824 4.101 3.219 1.459 -0.2589 0.2948 -0.0097 50dop O5 6825 4.089 3.467 1.503 0.3207 0.2880 -0.2012 50dop C23 6826 3.974 3.451 1.578 0.1388 0.6620 -0.0719 50dop C19 6827 3.856 3.387 1.507 -0.0335 0.3816 -0.1130 50dop N1 6828 3.813 3.458 1.380 0.7515 -0.7520 -0.0359 50dop C20 6829 3.675 3.422 1.346 -0.1912 0.1518 -0.8350 50dop H36 6830 3.667 3.315 1.325 -1.2130 0.0422 0.0326 50dop H37 6831 3.637 3.483 1.264 -2.1538 0.3076 0.1310 50dop H38 6832 3.610 3.452 1.428 1.0357 0.6740 -0.0316 50dop C21 6833 3.912 3.424 1.270 0.2170 -0.4877 -0.3603 50dop H39 6834 3.933 3.317 1.276 -0.2248 -0.5888 -0.5347 50dop H40 6835 3.993 3.493 1.293 -0.9884 0.5158 1.1157 50dop H41 6836 3.868 3.452 1.175 0.7321 -0.7579 -0.6802 50dop C22 6837 3.800 3.606 1.400 0.2456 -0.2511 -0.0140 50dop H42 6838 3.735 3.615 1.488 -0.2310 -0.2633 -0.3577 50dop H43 6839 3.769 3.662 1.312 0.4232 0.1290 0.1620 50dop H44 6840 3.897 3.646 1.429 -0.8047 1.4721 1.3544 50dop H34 6841 3.878 3.282 1.484 -1.4058 0.0836 -0.1321 50dop H35 6842 3.775 3.388 1.580 0.9645 3.0899 1.0788 50dop H45 6843 3.989 3.402 1.675 -1.6598 1.9048 0.8802 50dop H46 6844 3.947 3.553 1.607 0.5556 0.6686 0.3078 50dop H47 6845 4.457 3.245 1.550 0.5360 -0.0852 0.7310 50dop H48 6846 4.324 3.119 1.589 -0.2112 0.0452 0.9927 50dop H49 6847 4.322 3.150 1.803 -0.5755 1.4422 -1.2316 50dop O6 6848 4.450 3.320 1.824 -0.8707 -0.0017 0.4712 50dop C27 6849 4.555 3.395 1.779 -0.2999 0.1003 0.1289 50dop O8 6850 4.620 3.368 1.675 -0.2418 -0.6055 0.8792 50dop C28 6851 4.578 3.516 1.866 -0.7827 0.0231 -0.2472 50dop H52 6852 4.486 3.562 1.901 0.1562 2.1925 -0.4244 50dop H53 6853 4.625 3.595 1.805 -0.2739 -0.5826 -0.6596 50dop C29 6854 4.677 3.479 1.979 0.3481 -0.5763 -0.3147 50dop H54 6855 4.771 3.455 1.930 1.0409 -0.9209 1.1272 50dop H55 6856 4.632 3.399 2.038 -2.0344 1.0012 0.1475 50dop C30 6857 4.703 3.602 2.079 0.0241 -0.2532 0.2047 50dop H56 6858 4.763 3.567 2.162 2.6724 1.3332 -0.9183 50dop H57 6859 4.617 3.659 2.116 0.4370 1.5887 -1.4836 50dop C31 6860 4.781 3.716 2.009 -0.3865 0.6309 -0.4674 50dop H58 6861 4.712 3.769 1.944 -0.6042 1.1015 0.1363 50dop H59 6862 4.864 3.683 1.946 0.3149 0.1110 0.6982 50dop C32 6863 4.827 3.814 2.115 -0.6437 -0.0292 -0.2761 50dop H60 6864 4.902 3.767 2.180 -0.0238 -0.6739 -1.4151 50dop H61 6865 4.743 3.849 2.174 -0.6030 0.3935 -0.4632 50dop C33 6866 4.897 3.942 2.056 -0.0594 0.3952 -0.2780 50dop H62 6867 4.980 3.906 1.995 0.5722 1.1326 0.1486 50dop H63 6868 4.941 4.000 2.136 -0.5291 2.6459 -1.5657 50dop C34 6869 4.807 4.027 1.966 -0.0069 0.3824 -0.2370 50dop H64 6870 4.713 4.037 2.020 -0.5155 2.1002 -1.3642 50dop H65 6871 4.799 3.986 1.865 -3.6154 2.3098 -0.9028 50dop C35 6872 4.867 4.169 1.949 0.7386 0.4663 0.1146 50dop H66 6873 4.966 4.161 1.904 -0.2732 -2.2402 -1.8916 50dop C36 6874 4.815 4.286 1.979 0.4656 -0.1118 -0.4366 50dop H67 6875 4.880 4.372 1.961 2.4419 -1.2600 0.8696 50dop C37 6876 4.673 4.308 2.016 -0.1709 0.6289 -0.4029 50dop H68 6877 4.602 4.243 1.965 -0.1192 -0.6175 1.0533 50dop H69 6878 4.650 4.410 1.983 -1.9739 -0.3359 -2.3415 50dop C38 6879 4.662 4.287 2.172 -0.3600 0.4461 0.4842 50dop H70 6880 4.695 4.193 2.216 -1.0898 1.0953 2.5380 50dop H71 6881 4.553 4.288 2.180 -0.4208 -0.4566 -0.1262 50dop C39 6882 4.722 4.403 2.251 -0.1776 0.4923 -0.3499 50dop H72 6883 4.668 4.495 2.226 -1.0827 0.4632 1.3463 50dop H73 6884 4.827 4.402 2.219 -0.4179 0.8926 -1.1808 50dop C40 6885 4.704 4.373 2.404 0.4020 -0.1705 0.7688 50dop H74 6886 4.743 4.274 2.430 -1.8065 -1.4060 -0.3749 50dop H75 6887 4.600 4.369 2.434 -0.3436 0.5832 -1.5363 50dop C41 6888 4.772 4.479 2.494 0.5229 -0.4122 0.2455 50dop H76 6889 4.748 4.581 2.463 0.5379 0.6285 3.3375 50dop H77 6890 4.881 4.480 2.495 0.5336 1.6377 0.6399 50dop C42 6891 4.724 4.472 2.640 -0.2198 0.5891 -0.1287 50dop H78 6892 4.756 4.375 2.679 -3.1488 0.1376 1.4189 50dop H79 6893 4.616 4.468 2.652 -0.1171 1.8427 1.5329 50dop C43 6894 4.783 4.579 2.733 0.5286 0.5298 0.4380 50dop H80 6895 4.749 4.560 2.835 0.8843 2.1846 0.8970 50dop H81 6896 4.753 4.680 2.703 -0.2897 0.3936 0.7688 50dop C44 6897 4.938 4.593 2.732 0.8602 0.2644 -0.5376 50dop H82 6898 4.968 4.665 2.808 -1.6291 -1.5841 2.4329 50dop H83 6899 4.967 4.654 2.646 -1.3101 0.3498 -1.2636 50dop H84 6900 5.002 4.506 2.751 -1.4000 -1.2231 0.7964 51dop C18 6901 0.295 4.235 3.417 -0.0398 -0.0751 -0.3868 51dop H31 6902 0.321 4.326 3.471 -1.9497 0.5031 -0.3424 51dop H32 6903 0.287 4.149 3.484 -2.0698 -0.6971 -1.3349 51dop H33 6904 0.200 4.264 3.371 -0.2622 -0.1743 0.0021 51dop C17 6905 0.389 4.213 3.296 0.4252 -0.4785 -0.1575 51dop H29 6906 0.357 4.129 3.234 0.9775 0.6435 -2.0717 51dop H30 6907 0.365 4.304 3.241 -0.2154 -0.9904 -0.7427 51dop C16 6908 0.535 4.201 3.336 -0.1223 -0.6378 0.2526 51dop H27 6909 0.576 4.294 3.376 2.6769 -0.4766 -2.5319 51dop H28 6910 0.543 4.125 3.414 -4.3516 -0.1106 1.4344 51dop C15 6911 0.629 4.159 3.220 -0.0966 0.4280 0.2161 51dop H25 6912 0.728 4.143 3.265 -0.6284 1.0784 1.6583 51dop H26 6913 0.594 4.063 3.181 1.5786 -0.2398 0.2347 51dop C14 6914 0.659 4.267 3.112 0.1514 0.3953 -0.0824 51dop H23 6915 0.572 4.310 3.061 -0.0236 1.0972 0.7793 51dop H24 6916 0.706 4.354 3.158 2.5956 -1.3409 0.8738 51dop C13 6917 0.757 4.228 2.998 -0.2950 0.2193 0.3501 51dop H21 6918 0.850 4.186 3.039 -0.4979 -1.4081 -0.7665 51dop H22 6919 0.704 4.150 2.943 -1.6556 0.6635 0.9977 51dop C12 6920 0.795 4.354 2.919 0.4579 0.4110 -0.2309 51dop H19 6921 0.698 4.390 2.884 -0.1249 0.4809 1.3688 51dop H20 6922 0.860 4.424 2.973 4.7106 -2.4703 -1.1692 51dop C11 6923 0.872 4.315 2.791 -0.2861 1.4648 0.1690 51dop H17 6924 0.963 4.268 2.828 -0.9550 -0.6104 -0.6708 51dop H18 6925 0.807 4.251 2.730 -0.7552 2.2125 -0.1278 51dop C10 6926 0.916 4.444 2.725 1.3662 -0.4954 0.3548 51dop H16 6927 0.963 4.515 2.793 0.3964 -0.5004 1.0539 51dop C9 6928 0.904 4.462 2.593 0.3560 0.1628 -0.2620 51dop H15 6929 0.939 4.555 2.550 -0.2256 0.0787 -0.9315 51dop C8 6930 0.823 4.382 2.496 0.1155 -0.3383 0.0560 51dop H13 6931 0.865 4.407 2.398 1.1809 0.5074 0.7067 51dop H14 6932 0.830 4.273 2.508 0.8751 -0.2699 0.2185 51dop C7 6933 0.673 4.431 2.496 -0.4781 0.6742 0.2363 51dop H11 6934 0.633 4.410 2.595 0.1150 -1.0064 0.1494 51dop H12 6935 0.660 4.537 2.474 -0.0052 0.6487 -0.1771 51dop C6 6936 0.581 4.342 2.403 0.1484 -0.1364 0.3980 51dop H9 6937 0.638 4.335 2.310 0.7864 1.8229 0.5943 51dop H10 6938 0.566 4.245 2.450 2.2612 -1.2295 -1.0518 51dop C5 6939 0.441 4.409 2.388 -0.7326 0.5138 -0.1681 51dop H7 6940 0.390 4.422 2.483 -2.7308 -0.1163 -1.0859 51dop H8 6941 0.466 4.507 2.347 2.7091 0.1040 0.7129 51dop C4 6942 0.344 4.325 2.302 -0.0127 -0.0706 0.6518 51dop H5 6943 0.388 4.313 2.203 -0.4079 0.6797 0.3769 51dop H6 6944 0.326 4.229 2.350 -1.0111 -0.4368 -0.3991 51dop C3 6945 0.202 4.389 2.278 0.2786 -0.1006 -0.4362 51dop H3 6946 0.153 4.380 2.375 0.9022 0.8931 -0.0105 51dop H4 6947 0.204 4.491 2.239 -0.5035 -0.4833 -1.5407 51dop C2 6948 0.130 4.320 2.167 -0.1278 0.0863 -0.5902 51dop H1 6949 0.129 4.213 2.187 0.2013 0.1798 -0.0498 51dop H2 6950 0.029 4.361 2.162 0.0406 0.5207 -0.5409 51dop C1 6951 0.191 4.351 2.029 -0.5158 -0.3800 -0.2990 51dop O1 6952 0.251 4.264 1.964 -0.0444 -0.1504 0.1429 51dop O7 6953 0.176 4.481 1.994 -0.4550 0.4897 -0.0582 51dop C26 6954 0.234 4.530 1.872 -0.0134 -0.4418 0.0216 51dop H50 6955 0.211 4.458 1.793 -1.7310 0.7131 -0.5842 51dop H51 6956 0.190 4.629 1.857 0.6275 -0.2649 -0.8062 51dop C25 6957 0.388 4.571 1.892 0.7803 -0.9232 0.2929 51dop C24 6958 0.454 4.641 1.769 -0.2309 -0.2515 0.7799 51dop O4 6959 0.589 4.670 1.794 -0.7867 -0.8173 0.4637 51dop P1 6960 0.696 4.705 1.673 0.2753 -0.1566 0.2009 51dop O2 6961 0.626 4.699 1.547 0.2542 -0.1705 0.1085 51dop O3 6962 0.735 4.852 1.678 0.1274 0.5920 0.3373 51dop O5 6963 0.804 4.588 1.699 -0.5725 -0.2179 0.8628 51dop C23 6964 0.780 4.454 1.649 0.2668 -0.2027 0.1645 51dop C19 6965 0.752 4.441 1.495 1.3021 -0.4663 -0.3212 51dop N1 6966 0.736 4.299 1.445 -0.2909 -0.4768 -0.6092 51dop C20 6967 0.624 4.229 1.516 0.5998 -0.4668 0.2773 51dop H36 6968 0.538 4.288 1.485 -1.5143 -2.2855 2.3186 51dop H37 6969 0.634 4.243 1.624 -1.6252 1.4601 0.3106 51dop H38 6970 0.623 4.127 1.478 2.8860 -0.6833 0.6311 51dop C21 6971 0.858 4.221 1.484 -0.1079 0.0613 -0.0719 51dop H39 6972 0.941 4.290 1.466 0.9777 -1.2388 -0.2531 51dop H40 6973 0.872 4.138 1.414 -0.0783 0.3591 -0.4243 51dop H41 6974 0.858 4.186 1.587 1.3724 3.2065 1.1274 51dop C22 6975 0.724 4.308 1.293 -0.5009 0.0677 0.1947 51dop H42 6976 0.818 4.352 1.259 0.0000 -2.4168 -1.9631 51dop H43 6977 0.639 4.370 1.266 1.8587 2.9099 -1.3728 51dop H44 6978 0.718 4.204 1.261 0.0311 -0.6239 2.1824 51dop H34 6979 0.659 4.493 1.470 1.9742 1.7426 1.4518 51dop H35 6980 0.817 4.506 1.437 0.1002 1.1950 0.1256 51dop H45 6981 0.875 4.406 1.675 -1.0107 -1.4980 2.9027 51dop H46 6982 0.704 4.411 1.715 -0.1827 -1.8725 -1.3657 51dop H47 6983 0.440 4.583 1.677 0.1769 0.2708 0.3826 51dop H48 6984 0.405 4.736 1.749 1.6949 0.4826 -0.7292 51dop H49 6985 0.383 4.650 1.967 0.8662 -0.7951 0.1659 51dop O6 6986 0.469 4.472 1.950 0.3611 -0.2904 0.2057 51dop C27 6987 0.510 4.361 1.886 -0.8606 0.7689 -0.3039 51dop O8 6988 0.489 4.335 1.766 0.0627 -0.2851 -0.2046 51dop C28 6989 0.592 4.279 1.984 0.2267 -0.0405 -0.1512 51dop H52 6990 0.536 4.186 1.987 2.0249 -1.2014 -0.8605 51dop H53 6991 0.589 4.323 2.084 1.8130 -0.4354 0.0957 51dop C29 6992 0.741 4.241 1.951 0.2357 0.5009 0.5445 51dop H54 6993 0.780 4.333 1.907 0.4603 -1.5788 -4.2202 51dop H55 6994 0.750 4.166 1.872 1.6553 1.6644 -0.4468 51dop C30 6995 0.812 4.193 2.078 0.0706 0.0689 -0.2502 51dop H56 6996 0.741 4.120 2.118 -0.1441 1.3232 1.8091 51dop H57 6997 0.830 4.276 2.146 2.7078 0.0949 -0.8751 51dop C31 6998 0.946 4.127 2.034 0.2950 -0.5293 0.1339 51dop H58 6999 0.996 4.196 1.965 -1.2696 -0.3517 -0.8749 51dop H59 7000 0.933 4.036 1.976 -0.0924 -0.5753 0.2933 51dop C32 7001 1.043 4.108 2.150 0.6388 0.8113 -1.4588 51dop H60 7002 1.084 4.198 2.195 2.6827 -0.3674 -0.8281 51dop H61 7003 1.128 4.060 2.102 -0.6883 -1.4048 -1.7208 51dop C33 7004 0.989 4.011 2.258 -1.0142 -1.2031 0.0150 51dop H62 7005 0.902 4.052 2.309 -0.1785 0.2785 0.3009 51dop H63 7006 1.066 4.001 2.334 -0.3173 -2.5570 -0.8422 51dop C34 7007 0.963 3.872 2.207 -0.6736 -0.0312 0.0732 51dop H64 7008 1.059 3.820 2.205 -0.7935 -0.2766 0.4228 51dop H65 7009 0.922 3.861 2.107 -1.0234 -0.7310 0.2881 51dop C35 7010 0.873 3.785 2.293 -0.6729 -0.8084 0.0143 51dop H66 7011 0.772 3.789 2.253 -0.7868 -1.0430 0.2735 51dop C36 7012 0.892 3.707 2.398 -0.9960 -0.3163 0.3873 51dop H67 7013 0.816 3.644 2.443 -0.9502 1.0129 2.4625 51dop C37 7014 1.027 3.666 2.460 0.4928 0.1212 -0.0929 51dop H68 7015 1.104 3.674 2.383 0.7662 0.5169 0.2189 51dop H69 7016 1.026 3.565 2.500 1.0992 -0.5130 -1.6030 51dop C38 7017 1.065 3.764 2.569 0.0226 -0.7564 0.0358 51dop H70 7018 1.097 3.856 2.518 -0.0987 -0.6609 0.1303 51dop H71 7019 1.153 3.721 2.617 -0.2982 -1.0713 0.3445 51dop C39 7020 0.953 3.787 2.673 -0.0512 0.5351 0.3352 51dop H72 7021 0.911 3.689 2.698 0.9240 0.9249 4.0315 51dop H73 7022 0.868 3.851 2.648 -1.3931 -1.1922 0.3091 51dop C40 7023 1.008 3.861 2.798 0.3752 0.7628 -0.4725 51dop H74 7024 1.077 3.940 2.768 0.3245 0.7011 -0.7492 51dop H75 7025 1.067 3.787 2.852 -1.0496 -0.7715 -0.9061 51dop C41 7026 0.894 3.903 2.892 -0.8409 0.0193 0.3641 51dop H76 7027 0.827 3.978 2.850 -1.8401 -1.7651 -1.3825 51dop H77 7028 0.948 3.952 2.974 0.2381 -0.2453 -0.1663 51dop C42 7029 0.807 3.791 2.947 -0.1703 0.4210 -0.0114 51dop H78 7030 0.863 3.702 2.975 -0.2559 -0.1230 -1.5088 51dop H79 7031 0.746 3.755 2.864 0.9759 -0.7300 -0.3922 51dop C43 7032 0.717 3.841 3.056 -0.0790 1.2003 -0.1705 51dop H80 7033 0.639 3.765 3.062 1.6246 -0.7327 -1.2355 51dop H81 7034 0.687 3.942 3.028 0.1124 1.2264 -0.2798 51dop C44 7035 0.800 3.831 3.188 -0.2137 -0.1525 0.8547 51dop H82 7036 0.832 3.728 3.200 1.3527 0.4699 2.5445 51dop H83 7037 0.735 3.858 3.272 -0.2317 2.4240 0.1125 51dop H84 7038 0.892 3.891 3.185 -0.4415 0.3126 2.1342 52dop C18 7039 1.344 0.106 2.937 -0.1447 1.0604 -0.1978 52dop H31 7040 1.254 0.065 2.892 0.6018 0.3192 -1.0585 52dop H32 7041 1.352 0.212 2.910 1.3369 1.0976 0.3123 52dop H33 7042 1.335 0.098 3.046 0.0051 -0.1984 -0.2602 52dop C17 7043 1.473 0.043 2.885 0.1632 0.7353 -0.5664 52dop H29 7044 1.467 -0.064 2.905 -3.5454 0.6115 -1.5836 52dop H30 7045 1.487 0.046 2.776 2.2070 0.9186 -0.3486 52dop C16 7046 1.602 0.106 2.945 0.2601 0.2278 0.2795 52dop H27 7047 1.585 0.214 2.935 -3.6924 -0.3494 -0.9732 52dop H28 7048 1.602 0.089 3.053 -0.8013 -0.7285 0.1482 52dop C15 7049 1.734 0.070 2.886 0.3660 0.3936 0.4394 52dop H25 7050 1.750 0.108 2.785 -2.7061 -0.8319 -0.6119 52dop H26 7051 1.806 0.115 2.955 0.1434 1.3738 0.0601 52dop C14 7052 1.756 -0.086 2.885 0.3639 0.8116 -0.0874 52dop H23 7053 1.753 -0.124 2.987 -1.0306 1.9029 0.3227 52dop H24 7054 1.674 -0.136 2.834 1.3347 1.6378 -2.6225 52dop C13 7055 1.886 -0.136 2.829 -0.7002 -0.8410 0.1060 52dop H21 7056 1.897 -0.100 2.726 -1.2571 -0.6878 0.0961 52dop H22 7057 1.966 -0.090 2.888 1.2783 -1.5903 -1.8128 52dop C12 7058 1.906 -0.290 2.829 -0.5376 -0.9373 0.2333 52dop H19 7059 1.881 -0.328 2.928 0.9613 -0.2597 0.9083 52dop H20 7060 1.838 -0.339 2.759 -0.2090 -2.4948 0.9751 52dop C11 7061 2.048 -0.333 2.778 0.1160 0.3245 -0.2551 52dop H17 7062 2.088 -0.271 2.698 0.6821 -0.7748 -0.8626 52dop H18 7063 2.118 -0.331 2.861 -0.1131 0.3569 -0.0628 52dop C10 7064 2.053 -0.477 2.729 0.2302 1.0518 -0.3715 52dop H16 7065 2.015 -0.534 2.813 1.6301 0.4622 -0.1167 52dop C9 7066 2.092 -0.528 2.612 -0.0553 0.4246 0.1684 52dop H15 7067 2.096 -0.634 2.592 -2.4538 0.2728 0.2496 52dop C8 7068 2.153 -0.443 2.500 0.1432 0.8794 -0.0659 52dop H13 7069 2.179 -0.343 2.535 -0.0025 0.9559 -0.1743 52dop H14 7070 2.242 -0.495 2.464 -2.0169 -2.2322 -1.3862 52dop C7 7071 2.052 -0.449 2.379 -0.3091 0.1407 0.1681 52dop H11 7072 2.035 -0.552 2.344 1.8249 0.2722 -1.5198 52dop H12 7073 1.952 -0.429 2.415 -0.7262 0.2107 -0.9785 52dop C6 7074 2.102 -0.357 2.266 0.0783 0.2597 0.3846 52dop H9 7075 2.117 -0.262 2.319 -0.4324 -0.0736 1.1402 52dop H10 7076 2.196 -0.382 2.216 0.3839 0.8681 0.6436 52dop C5 7077 1.993 -0.333 2.162 0.2221 -0.1590 -0.0066 52dop H7 7078 1.995 -0.426 2.103 2.6702 0.4861 -1.0611 52dop H8 7079 1.894 -0.318 2.206 -0.1056 0.4622 -0.9213 52dop C4 7080 2.020 -0.215 2.068 -0.3353 0.0684 0.2278 52dop H5 7081 2.012 -0.118 2.119 1.7563 2.2804 -3.2759 52dop H6 7082 2.126 -0.208 2.043 -0.7745 1.7593 -1.3220 52dop C3 7083 1.922 -0.217 1.944 -0.1904 0.2512 -0.3269 52dop H3 7084 1.944 -0.122 1.895 -0.3665 0.2597 -0.3913 52dop H4 7085 1.942 -0.298 1.875 -2.0618 -1.2375 0.7768 52dop C2 7086 1.771 -0.229 1.985 0.0030 -0.7057 1.3943 52dop H1 7087 1.778 -0.321 2.045 1.5511 -1.5144 0.0657 52dop H2 7088 1.742 -0.146 2.050 -0.3693 0.0182 0.3203 52dop C1 7089 1.689 -0.238 1.854 -0.2420 -0.1985 -0.4301 52dop O1 7090 1.697 -0.154 1.767 -0.0538 0.6571 -0.2813 52dop O7 7091 1.624 -0.357 1.838 -0.3847 0.5631 0.5473 52dop C26 7092 1.550 -0.383 1.719 0.1384 0.3098 0.6832 52dop H50 7093 1.467 -0.312 1.724 -0.5417 -0.4609 0.5419 52dop H51 7094 1.604 -0.369 1.625 0.0251 -0.6544 0.4584 52dop C25 7095 1.490 -0.529 1.725 -0.3245 -0.8983 -0.5000 52dop C24 7096 1.408 -0.565 1.601 -0.0697 0.2049 -0.2908 52dop O4 7097 1.301 -0.469 1.594 -0.5062 -0.3504 0.0135 52dop P1 7098 1.192 -0.510 1.493 -0.1240 -0.3225 0.7027 52dop O2 7099 1.261 -0.557 1.369 0.1502 0.1183 -0.0829 52dop O3 7100 1.112 -0.624 1.541 -0.2904 -0.5751 -0.2531 52dop O5 7101 1.118 -0.375 1.465 0.7941 0.1251 -0.1162 52dop C23 7102 1.068 -0.295 1.574 0.9298 0.5725 0.0653 52dop C19 7103 1.012 -0.163 1.505 -0.5636 0.9392 -0.5024 52dop N1 7104 1.105 -0.091 1.408 -0.1376 0.1625 0.8628 52dop C20 7105 1.105 -0.157 1.273 -0.3897 0.5143 0.0958 52dop H36 7106 1.162 -0.250 1.274 2.3231 2.0459 -0.4640 52dop H37 7107 1.165 -0.087 1.214 -0.7442 3.3224 2.7973 52dop H38 7108 1.003 -0.166 1.237 -0.1515 0.2142 -0.5189 52dop C21 7109 1.238 -0.073 1.460 -0.5706 0.3388 -0.5832 52dop H39 7110 1.254 -0.145 1.540 -2.3628 2.3496 1.7179 52dop H40 7111 1.256 0.026 1.501 0.3118 -0.4457 0.9926 52dop H41 7112 1.298 -0.090 1.370 -0.2872 1.3537 -0.5909 52dop C22 7113 1.059 0.046 1.376 -0.2169 -0.0749 1.0086 52dop H42 7114 1.049 0.089 1.475 0.8707 0.6186 0.8309 52dop H43 7115 0.958 0.041 1.335 0.6481 1.1571 -1.4870 52dop H44 7116 1.118 0.099 1.301 0.1288 -0.1164 1.2460 52dop H34 7117 0.918 -0.181 1.453 -1.0602 0.4821 0.5181 52dop H35 7118 0.989 -0.090 1.582 0.1438 0.0863 0.5671 52dop H45 7119 0.995 -0.363 1.618 -0.2171 -1.3756 -4.3423 52dop H46 7120 1.147 -0.284 1.649 -0.6633 -0.1501 1.9345 52dop H47 7121 1.472 -0.569 1.513 -1.1274 -1.8980 -1.0170 52dop H48 7122 1.363 -0.664 1.611 -2.9114 1.5636 1.7678 52dop H49 7123 1.566 -0.607 1.732 -1.3154 -1.7805 1.6110 52dop O6 7124 1.413 -0.518 1.845 0.8473 -0.4192 0.2800 52dop C27 7125 1.344 -0.626 1.888 0.3969 0.5799 0.0057 52dop O8 7126 1.347 -0.737 1.836 0.3643 -0.0253 0.0671 52dop C28 7127 1.260 -0.596 2.007 -0.4420 0.2385 0.2531 52dop H52 7128 1.314 -0.526 2.072 -2.3156 0.3978 1.7228 52dop H53 7129 1.240 -0.690 2.060 -0.6807 0.8978 1.3601 52dop C29 7130 1.138 -0.531 1.948 0.6688 0.6500 -0.0536 52dop H54 7131 1.093 -0.606 1.882 -0.8444 1.7331 -0.3118 52dop H55 7132 1.162 -0.445 1.884 -0.4716 -0.0785 -1.5334 52dop C30 7133 1.039 -0.491 2.061 0.9832 0.0966 -0.4365 52dop H56 7134 1.078 -0.418 2.131 -2.1200 2.1991 -0.6994 52dop H57 7135 1.027 -0.581 2.123 -0.5000 -0.2343 -1.1635 52dop C31 7136 0.899 -0.445 2.024 -0.0189 0.5827 -0.3140 52dop H58 7137 0.850 -0.524 1.966 -2.3387 1.9006 -0.2806 52dop H59 7138 0.907 -0.356 1.962 -0.8228 -0.6509 -2.3178 52dop C32 7139 0.814 -0.412 2.155 -0.1204 0.1504 -0.0472 52dop H60 7140 0.871 -0.335 2.207 0.3357 0.3565 -0.8320 52dop H61 7141 0.804 -0.500 2.218 -2.0126 -1.7013 -2.7210 52dop C33 7142 0.669 -0.364 2.123 -0.7426 -0.0561 0.2713 52dop H62 7143 0.611 -0.446 2.080 0.0705 0.0797 -1.1624 52dop H63 7144 0.677 -0.281 2.052 2.8794 -0.5606 -0.0911 52dop C34 7145 0.601 -0.300 2.252 -0.1492 -0.4856 1.0589 52dop H64 7146 0.670 -0.222 2.286 -0.3754 -0.7687 2.2182 52dop H65 7147 0.591 -0.381 2.324 -0.1157 -0.3851 1.1777 52dop C35 7148 0.459 -0.248 2.228 -0.1260 -0.0742 0.5432 52dop H66 7149 0.384 -0.326 2.223 -1.0963 0.8333 0.5937 52dop C36 7150 0.424 -0.118 2.218 0.7758 -0.9625 1.4906 52dop H67 7151 0.320 -0.090 2.206 1.0155 -0.0652 1.4470 52dop C37 7152 0.523 0.001 2.231 0.0643 -1.0569 0.9307 52dop H68 7153 0.482 0.093 2.189 1.0945 -0.4136 1.3036 52dop H69 7154 0.615 -0.019 2.175 -1.1263 -1.4499 -0.9600 52dop C38 7155 0.557 0.015 2.381 -0.2910 -0.4439 -0.4801 52dop H70 7156 0.653 0.065 2.395 -0.5636 -0.3065 1.1214 52dop H71 7157 0.568 -0.080 2.434 -0.4985 0.1800 0.7218 52dop C39 7158 0.447 0.099 2.454 -0.0180 0.4065 0.2930 52dop H72 7159 0.354 0.042 2.460 -1.2021 1.7527 -2.7146 52dop H73 7160 0.432 0.190 2.395 2.1750 0.3252 -0.4791 52dop C40 7161 0.491 0.139 2.596 0.0371 -0.3533 0.1246 52dop H74 7162 0.577 0.206 2.595 -1.6134 1.9216 1.5396 52dop H75 7163 0.519 0.046 2.646 3.4369 -0.9137 -2.4683 52dop C41 7164 0.379 0.202 2.677 -0.4201 0.5878 1.0720 52dop H76 7165 0.288 0.144 2.663 -0.9583 1.1362 2.2218 52dop H77 7166 0.351 0.295 2.626 0.1947 -0.3738 -1.1706 52dop C42 7167 0.415 0.226 2.824 0.3600 0.7202 -0.4635 52dop H78 7168 0.487 0.305 2.846 0.7365 -0.1166 1.5224 52dop H79 7169 0.460 0.133 2.858 0.3517 0.8562 -0.0781 52dop C43 7170 0.296 0.249 2.918 -0.4622 -0.4529 -0.0961 52dop H80 7171 0.219 0.172 2.903 -1.2066 0.7786 -3.5363 52dop H81 7172 0.236 0.338 2.896 -1.1765 -0.7346 0.6578 52dop C44 7173 0.344 0.255 3.062 1.0115 0.0940 -1.2157 52dop H82 7174 0.257 0.284 3.121 0.2239 -0.8734 -1.8736 52dop H83 7175 0.425 0.325 3.082 0.7508 0.4088 -1.2600 52dop H84 7176 0.370 0.158 3.106 3.2729 1.4672 0.7180 53dop C18 7177 3.226 4.552 2.753 0.3097 -0.8950 0.8599 53dop H31 7178 3.286 4.492 2.821 0.4921 -2.6553 -0.7769 53dop H32 7179 3.205 4.501 2.659 -1.6278 -0.1340 0.8306 53dop H33 7180 3.130 4.572 2.802 -0.1862 2.6455 -1.1919 53dop C17 7181 3.294 4.688 2.721 -0.3852 -0.4718 -0.1487 53dop H29 7182 3.226 4.760 2.673 1.6968 1.9972 0.4336 53dop H30 7183 3.314 4.736 2.816 0.1534 -1.5652 0.3042 53dop C16 7184 3.420 4.675 2.638 0.1307 0.0441 -0.1683 53dop H27 7185 3.465 4.775 2.634 -0.2365 0.1664 -1.7892 53dop H28 7186 3.495 4.609 2.681 2.1638 1.7786 -0.8485 53dop C15 7187 3.400 4.633 2.486 0.1291 -0.4058 -0.6157 53dop H25 7188 3.487 4.652 2.423 -0.4541 -0.8588 -1.5953 53dop H26 7189 3.376 4.527 2.489 -3.0946 0.2160 1.0587 53dop C14 7190 3.292 4.722 2.417 0.1950 -0.0286 0.5988 53dop H23 7191 3.199 4.733 2.472 -0.1673 3.4170 -0.4874 53dop H24 7192 3.335 4.822 2.416 0.0784 0.0453 1.9780 53dop C13 7193 3.264 4.656 2.277 -0.3467 0.6533 0.7579 53dop H21 7194 3.356 4.631 2.224 0.3932 1.4219 1.6172 53dop H22 7195 3.210 4.563 2.292 -0.2402 0.4640 -0.0393 53dop C12 7196 3.177 4.750 2.195 -0.2617 -0.2775 0.0890 53dop H19 7197 3.083 4.784 2.238 -0.1928 0.9880 -0.7170 53dop H20 7198 3.239 4.838 2.176 0.0513 -0.5372 -0.1017 53dop C11 7199 3.148 4.682 2.060 -0.1658 0.5202 0.7015 53dop H17 7200 3.242 4.674 2.005 -0.0169 -0.1261 1.0387 53dop H18 7201 3.111 4.582 2.084 -0.9718 0.2859 -1.3338 53dop C10 7202 3.049 4.768 1.971 -0.0384 0.4838 -0.3124 53dop H16 7203 3.076 4.872 1.963 -2.4061 1.4458 2.3956 53dop C9 7204 2.939 4.727 1.913 -0.7283 -0.6173 0.4677 53dop H15 7205 2.878 4.799 1.858 1.9057 0.9789 -0.5779 53dop C8 7206 2.855 4.604 1.944 0.9539 0.2649 -0.6795 53dop H13 7207 2.843 4.536 1.859 -0.3916 -1.1270 0.5444 53dop H14 7208 2.897 4.543 2.024 2.1653 1.9145 -0.0013 53dop C7 7209 2.723 4.659 2.004 0.5354 0.4478 -0.0882 53dop H11 7210 2.735 4.719 2.094 1.2319 -1.4465 1.1401 53dop H12 7211 2.679 4.725 1.929 0.1396 -0.6039 -0.7941 53dop C6 7212 2.627 4.541 2.038 -0.3093 -0.3579 0.4778 53dop H9 7213 2.588 4.485 1.952 1.7085 0.5515 -1.0967 53dop H10 7214 2.674 4.455 2.086 -2.5849 -0.7303 2.2452 53dop C5 7215 2.511 4.597 2.129 -0.1693 0.5267 0.5056 53dop H7 7216 2.542 4.636 2.226 -2.4240 0.0894 1.4642 53dop H8 7217 2.453 4.672 2.075 -0.9424 -0.5820 -0.2508 53dop C4 7218 2.420 4.483 2.179 -0.5672 -0.2825 0.2321 53dop H5 7219 2.487 4.399 2.202 -0.2824 -0.4575 -1.1550 53dop H6 7220 2.361 4.518 2.264 0.2519 0.7377 0.4052 53dop C3 7221 2.326 4.422 2.075 -0.2666 -0.1760 0.2340 53dop H3 7222 2.281 4.503 2.017 0.1082 -1.5543 -2.1509 53dop H4 7223 2.373 4.359 1.999 -0.9713 -1.6189 0.9504 53dop C2 7224 2.220 4.328 2.146 -0.0452 -0.5023 0.4308 53dop H1 7225 2.258 4.249 2.211 -0.1971 -0.8893 0.0498 53dop H2 7226 2.156 4.381 2.218 -0.8124 1.4825 -1.5883 53dop C1 7227 2.127 4.261 2.048 -0.0616 0.4990 0.1074 53dop O1 7228 2.155 4.158 1.988 0.6372 0.5107 0.3608 53dop O7 7229 2.009 4.316 2.041 0.0857 0.3819 -0.1751 53dop C26 7230 1.907 4.259 1.956 0.1101 -0.3169 0.8156 53dop H50 7231 1.955 4.211 1.871 -2.0674 -2.2221 0.5668 53dop H51 7232 1.851 4.185 2.014 0.0750 -0.6268 0.3850 53dop C25 7233 1.817 4.374 1.898 -0.2070 -0.1163 0.1373 53dop C24 7234 1.901 4.467 1.805 -0.4798 0.5155 -0.4858 53dop O4 7235 1.814 4.517 1.706 0.0706 -0.2511 0.1034 53dop P1 7236 1.869 4.579 1.573 0.3323 -0.0875 -0.1229 53dop O2 7237 2.006 4.528 1.549 0.3880 -0.1867 -0.5894 53dop O3 7238 1.767 4.537 1.477 0.3998 0.3195 -0.5946 53dop O5 7239 1.884 4.732 1.602 0.2648 -1.1325 -0.2870 53dop C23 7240 1.959 4.814 1.505 -0.1242 0.2403 0.2088 53dop C19 7241 2.108 4.803 1.545 -0.6520 -0.6256 -0.1627 53dop N1 7242 2.194 4.896 1.457 0.0322 0.7892 -0.3648 53dop C20 7243 2.330 4.889 1.506 0.7106 -0.1419 0.6328 53dop H36 7244 2.392 4.950 1.441 1.4091 -2.0790 -0.5865 53dop H37 7245 2.382 4.796 1.484 1.3245 0.5364 -0.9252 53dop H38 7246 2.332 4.935 1.605 -0.2158 1.4472 -0.0343 53dop C21 7247 2.147 5.035 1.459 -0.0528 0.0236 0.5527 53dop H39 7248 2.212 5.109 1.412 -0.9595 0.5064 0.0318 53dop H40 7249 2.124 5.054 1.564 -1.8461 -1.0538 0.3947 53dop H41 7250 2.048 5.043 1.413 1.5585 -0.6185 -3.4023 53dop C22 7251 2.199 4.859 1.309 -0.5859 0.2394 -0.4992 53dop H42 7252 2.282 4.901 1.252 2.2606 -2.8191 1.0904 53dop H43 7253 2.105 4.889 1.263 -0.9308 -0.7458 -0.4656 53dop H44 7254 2.215 4.752 1.297 -0.4963 0.0672 1.0019 53dop H34 7255 2.127 4.833 1.649 -1.1083 -1.0860 0.0597 53dop H35 7256 2.151 4.704 1.529 -1.6289 -1.0507 -0.2542 53dop H45 7257 1.942 4.778 1.403 -0.7614 0.4108 0.2524 53dop H46 7258 1.914 4.914 1.509 -1.4641 -0.3860 1.5875 53dop H47 7259 1.955 4.548 1.857 2.0180 -1.5941 0.4260 53dop H48 7260 1.982 4.407 1.763 1.4755 0.8397 2.4570 53dop H49 7261 1.732 4.331 1.845 0.5272 -2.0587 0.4359 53dop O6 7262 1.771 4.469 2.002 -0.1246 0.3681 -0.0823 53dop C27 7263 1.667 4.444 2.080 0.7228 -0.2282 0.0448 53dop O8 7264 1.582 4.361 2.061 -0.3638 0.4456 -0.0536 53dop C28 7265 1.667 4.515 2.208 -0.3129 0.3245 0.2115 53dop H52 7266 1.593 4.593 2.189 -2.0262 -0.9451 1.3288 53dop H53 7267 1.759 4.571 2.229 -1.2962 1.2240 2.5256 53dop C29 7268 1.624 4.439 2.341 0.3070 0.8631 1.0520 53dop H54 7269 1.520 4.410 2.325 0.2546 0.5555 1.9140 53dop H55 7270 1.628 4.507 2.426 2.0230 -0.7591 2.3564 53dop C30 7271 1.713 4.315 2.381 0.2414 -0.7467 -0.2488 53dop H56 7272 1.816 4.352 2.384 -0.4925 1.3506 1.9776 53dop H57 7273 1.704 4.242 2.300 0.1621 0.3295 -1.2345 53dop C31 7274 1.685 4.257 2.520 -0.7166 0.3994 0.5022 53dop H58 7275 1.727 4.158 2.535 1.5066 1.3525 0.9021 53dop H59 7276 1.577 4.240 2.515 -0.6433 0.1514 -0.4766 53dop C32 7277 1.708 4.354 2.641 -0.5565 -0.4878 -0.3065 53dop H60 7278 1.664 4.451 2.620 -0.0827 -0.0277 0.7545 53dop H61 7279 1.815 4.371 2.648 -0.6769 0.3705 -0.4553 53dop C33 7280 1.659 4.298 2.775 -0.8946 1.0405 0.2638 53dop H62 7281 1.704 4.199 2.787 0.5248 1.5240 -0.8539 53dop H63 7282 1.551 4.288 2.790 -0.8045 -1.0505 -0.1282 53dop C34 7283 1.710 4.376 2.896 -0.0555 0.0405 -0.1227 53dop H64 7284 1.818 4.364 2.905 -0.1298 -0.6707 -0.1190 53dop H65 7285 1.671 4.335 2.989 1.2687 2.4555 1.5993 53dop C35 7286 1.664 4.522 2.895 0.2064 -0.5963 0.3685 53dop H66 7287 1.687 4.578 2.805 0.9477 0.9828 1.4836 53dop C36 7288 1.610 4.596 2.994 -0.2599 -0.3839 -0.1459 53dop H67 7289 1.584 4.699 2.968 -0.5124 -0.0846 1.2395 53dop C37 7290 1.567 4.538 3.129 -0.1810 0.3982 -0.1210 53dop H68 7291 1.540 4.433 3.116 -1.0197 0.5836 0.0631 53dop H69 7292 1.471 4.582 3.155 0.6397 1.6289 0.9569 53dop C38 7293 1.669 4.553 3.245 0.5521 0.1929 0.2005 53dop H70 7294 1.767 4.513 3.221 -0.1333 -2.5222 1.5229 53dop H71 7295 1.639 4.500 3.336 -1.7814 -2.3985 -1.8920 53dop C39 7296 1.681 4.703 3.281 0.7254 -0.4055 -0.0628 53dop H72 7297 1.579 4.741 3.292 -0.5232 -2.0401 -3.9855 53dop H73 7298 1.719 4.762 3.197 -0.9665 0.8285 -0.0254 53dop C40 7299 1.757 4.711 3.413 0.1962 0.0458 -0.3018 53dop H74 7300 1.864 4.686 3.405 0.7887 1.7922 1.4791 53dop H75 7301 1.717 4.638 3.484 1.5873 -0.5515 -0.0888 53dop C41 7302 1.736 4.852 3.474 0.0415 -0.2673 -0.4820 53dop H76 7303 1.638 4.856 3.521 0.0266 -0.3874 -0.5032 53dop H77 7304 1.729 4.924 3.392 1.3339 0.4153 -0.0274 53dop C42 7305 1.856 4.892 3.568 0.1789 0.3324 -0.2162 53dop H78 7306 1.870 5.000 3.573 1.9082 0.0706 1.3907 53dop H79 7307 1.944 4.842 3.527 0.5959 0.5851 0.3568 53dop C43 7308 1.816 4.827 3.700 -0.6382 -0.3757 -0.0861 53dop H80 7309 1.763 4.732 3.684 -1.1670 -0.4179 1.7768 53dop H81 7310 1.745 4.892 3.752 -0.4416 -0.3455 0.1466 53dop C44 7311 1.941 4.801 3.797 0.0786 -0.4783 -0.3072 53dop H82 7312 1.982 4.900 3.818 -1.4803 0.5853 -1.9296 53dop H83 7313 2.006 4.724 3.756 -0.2184 -0.7725 -0.2283 53dop H84 7314 1.903 4.752 3.886 0.9260 -2.0571 -0.7758 54dop C18 7315 3.959 3.009 2.121 -0.3744 0.0428 -0.2371 54dop H31 7316 4.062 3.032 2.148 0.2568 -1.2516 -1.4312 54dop H32 7317 3.965 2.950 2.030 2.9950 -0.9240 0.4561 54dop H33 7318 3.914 2.948 2.200 -1.7896 1.1271 -0.1575 54dop C17 7319 3.879 3.138 2.115 -0.1806 1.0675 -0.3934 54dop H29 7320 3.925 3.212 2.048 0.1613 0.7589 -0.4990 54dop H30 7321 3.783 3.125 2.064 0.0473 0.6911 -0.7268 54dop C16 7322 3.862 3.194 2.251 0.3355 -0.1169 -0.3008 54dop H27 7323 3.815 3.122 2.317 -0.6474 0.6235 -0.1724 54dop H28 7324 3.957 3.212 2.303 -0.2335 -1.8184 1.4534 54dop C15 7325 3.766 3.312 2.248 0.3713 -0.4736 1.0352 54dop H25 7326 3.788 3.378 2.164 -2.7479 -1.1805 -0.4847 54dop H26 7327 3.662 3.282 2.228 0.9104 -1.3566 -0.6880 54dop C14 7328 3.773 3.381 2.382 -0.4060 0.0440 0.2685 54dop H23 7329 3.732 3.319 2.462 -2.5933 1.3090 0.1881 54dop H24 7330 3.877 3.403 2.409 -0.0579 -0.7635 -0.3907 54dop C13 7331 3.704 3.517 2.385 0.3742 -0.1454 -0.5018 54dop H21 7332 3.598 3.502 2.362 -0.1652 -1.1624 2.1751 54dop H22 7333 3.708 3.560 2.486 1.9078 1.0213 -1.0320 54dop C12 7334 3.776 3.616 2.290 0.9756 -0.5120 -0.6032 54dop H19 7335 3.880 3.621 2.320 0.7319 -1.8114 0.5664 54dop H20 7336 3.767 3.582 2.187 -0.4723 0.7740 -0.9428 54dop C11 7337 3.703 3.756 2.297 -0.3319 -0.1270 0.4526 54dop H17 7338 3.724 3.809 2.204 0.8672 0.5107 1.0591 54dop H18 7339 3.594 3.742 2.301 -0.1683 -1.4256 0.9081 54dop C10 7340 3.724 3.830 2.437 0.8687 -0.2098 0.5357 54dop H16 7341 3.639 3.821 2.504 0.7335 -0.2334 0.3637 54dop C9 7342 3.817 3.923 2.461 0.8869 0.0590 0.2485 54dop H15 7343 3.804 3.992 2.544 -0.5089 3.2452 -2.3912 54dop C8 7344 3.934 3.952 2.372 0.1403 0.6866 0.1721 54dop H13 7345 4.025 3.969 2.429 1.7586 -0.5997 -1.8741 54dop H14 7346 3.964 3.877 2.298 -0.8712 -0.4126 0.8564 54dop C7 7347 3.899 4.083 2.297 -0.0708 0.3181 -1.3816 54dop H11 7348 3.826 4.053 2.222 0.9888 0.8814 -2.6822 54dop H12 7349 3.857 4.156 2.367 -1.6943 -1.6809 -0.1706 54dop C6 7350 4.013 4.140 2.225 -0.3483 0.8035 -0.0489 54dop H9 7351 4.103 4.115 2.282 -1.7636 -0.1910 1.8264 54dop H10 7352 4.034 4.089 2.130 0.4237 0.3316 0.3620 54dop C5 7353 3.990 4.289 2.211 -0.8268 -0.1221 -0.2103 54dop H7 7354 3.892 4.313 2.169 0.1799 3.5448 -0.8521 54dop H8 7355 4.002 4.330 2.312 2.2528 0.2759 -0.6160 54dop C4 7356 4.104 4.356 2.119 0.6075 -0.7350 0.2114 54dop H5 7357 4.203 4.314 2.135 1.0939 0.8402 1.6757 54dop H6 7358 4.074 4.344 2.014 1.1911 -1.5533 0.1312 54dop C3 7359 4.119 4.506 2.167 -0.3972 -0.2346 0.0694 54dop H3 7360 4.149 4.521 2.271 0.3705 0.6225 -0.2573 54dop H4 7361 4.197 4.551 2.104 -0.2739 -0.1235 0.2993 54dop C2 7362 3.991 4.589 2.145 0.0215 -1.1418 0.0217 54dop H1 7363 3.917 4.563 2.221 -2.4385 1.3072 -1.3640 54dop H2 7364 4.006 4.696 2.160 -0.9110 -0.8194 -1.1294 54dop C1 7365 3.913 4.579 2.016 -0.5593 0.0510 0.1022 54dop O1 7366 3.965 4.575 1.903 -0.2774 -0.0708 0.4283 54dop O7 7367 3.779 4.580 2.032 -0.6386 0.7107 0.3434 54dop C26 7368 3.686 4.560 1.920 0.0513 -0.1261 -0.3442 54dop H50 7369 3.614 4.642 1.919 0.4671 0.4110 2.9787 54dop H51 7370 3.743 4.563 1.826 -0.1279 -0.7715 -0.4779 54dop C25 7371 3.622 4.419 1.932 -0.3134 0.3917 0.0687 54dop C24 7372 3.534 4.391 1.808 -0.4641 -0.4454 0.8129 54dop O4 7373 3.437 4.490 1.788 -0.1553 -0.0150 -0.3989 54dop P1 7374 3.338 4.465 1.669 0.1796 -0.2365 0.4183 54dop O2 7375 3.405 4.447 1.539 0.1304 -0.5958 -0.0021 54dop O3 7376 3.258 4.341 1.689 -0.3029 0.3481 0.1514 54dop O5 7377 3.236 4.585 1.688 0.1528 -0.1407 0.4369 54dop C23 7378 3.257 4.703 1.602 -0.4992 0.5016 -0.4676 54dop C19 7379 3.121 4.779 1.586 -0.2866 0.8225 0.2739 54dop N1 7380 3.017 4.714 1.493 -0.1287 0.0629 -0.0172 54dop C20 7381 3.065 4.597 1.409 0.2533 0.4365 -0.2103 54dop H36 7382 3.146 4.633 1.346 0.9454 -0.1719 0.3150 54dop H37 7383 2.979 4.572 1.347 -0.0911 1.4515 -0.1641 54dop H38 7384 3.098 4.521 1.480 -0.8619 1.5612 1.6239 54dop C21 7385 2.960 4.811 1.396 -0.0615 -0.6168 -0.4390 54dop H39 7386 3.045 4.846 1.338 -0.1212 0.6349 0.1935 54dop H40 7387 2.923 4.899 1.449 1.6605 0.0181 -0.2422 54dop H41 7388 2.883 4.773 1.329 -0.9154 0.0052 0.1544 54dop C22 7389 2.923 4.658 1.591 -0.4284 -0.1812 0.1160 54dop H42 7390 2.840 4.601 1.547 0.6230 -2.0347 0.4290 54dop H43 7391 2.870 4.731 1.653 -0.7964 -0.5047 0.1932 54dop H44 7392 2.973 4.579 1.648 -3.0639 -1.1320 1.2934 54dop H34 7393 3.078 4.802 1.683 0.2907 -0.1433 0.7688 54dop H35 7394 3.149 4.872 1.535 0.7567 -0.6385 -2.0126 54dop H45 7395 3.336 4.767 1.642 0.2605 -0.5820 -0.1633 54dop H46 7396 3.291 4.660 1.508 -0.7387 -2.0061 0.4942 54dop H47 7397 3.597 4.372 1.721 -0.6920 1.6103 0.1510 54dop H48 7398 3.476 4.304 1.840 -1.8563 0.9618 2.3133 54dop H49 7399 3.690 4.336 1.952 -0.0104 1.0004 1.7114 54dop O6 7400 3.527 4.427 2.048 -0.3738 0.0060 -0.0213 54dop C27 7401 3.481 4.307 2.094 0.4905 -0.6440 -0.2238 54dop O8 7402 3.513 4.201 2.049 0.9582 0.6022 -0.4210 54dop C28 7403 3.388 4.320 2.211 0.0098 -0.6773 0.6187 54dop H52 7404 3.295 4.347 2.159 1.0725 -1.8923 -2.1280 54dop H53 7405 3.411 4.408 2.271 -3.8478 -1.3249 3.4890 54dop C29 7406 3.380 4.189 2.295 -0.0056 -0.1218 -0.4612 54dop H54 7407 3.478 4.142 2.294 -0.1029 -0.3240 -0.9460 54dop H55 7408 3.311 4.123 2.242 3.4002 -2.0282 -2.8648 54dop C30 7409 3.331 4.214 2.438 -0.3817 -0.4995 -0.9971 54dop H56 7410 3.236 4.266 2.439 -1.1482 -1.8489 -0.7082 54dop H57 7411 3.408 4.272 2.490 -1.1510 0.5109 -0.9755 54dop C31 7412 3.308 4.083 2.520 -0.0325 0.2213 0.9627 54dop H58 7413 3.393 4.016 2.507 -1.2413 -0.8154 -3.2569 54dop H59 7414 3.226 4.023 2.480 -1.0196 0.6580 2.2674 54dop C32 7415 3.283 4.104 2.675 0.0434 0.8676 0.2849 54dop H60 7416 3.178 4.134 2.683 -1.1820 -2.3954 -1.8333 54dop H61 7417 3.343 4.187 2.714 0.7682 0.5636 -0.1512 54dop C33 7418 3.301 3.974 2.753 0.1363 0.6951 -0.3200 54dop H62 7419 3.255 3.890 2.700 -1.0778 -0.6597 2.6472 54dop H63 7420 3.238 3.975 2.841 -1.0496 -0.4762 -1.1131 54dop C34 7421 3.446 3.939 2.793 -0.2434 -1.1445 0.0107 54dop H64 7422 3.485 4.024 2.850 -2.0498 -1.6248 2.0828 54dop H65 7423 3.510 3.924 2.706 -1.0833 0.6627 -0.9820 54dop C35 7424 3.455 3.832 2.897 -0.6320 -0.2052 0.8856 54dop H66 7425 3.461 3.734 2.849 0.4743 0.1158 0.3289 54dop C36 7426 3.458 3.849 3.027 0.0174 0.5547 -0.2161 54dop H67 7427 3.460 3.756 3.084 -0.2464 -0.9907 -2.5897 54dop C37 7428 3.454 3.983 3.098 0.3147 -0.4346 0.6173 54dop H68 7429 3.412 4.067 3.044 -0.7240 -0.6433 1.0871 54dop H69 7430 3.549 4.026 3.131 0.8981 -1.2629 0.0761 54dop C38 7431 3.368 3.962 3.215 0.0614 -0.1401 0.4512 54dop H70 7432 3.409 3.879 3.271 2.8509 0.3737 -0.6688 54dop H71 7433 3.267 3.942 3.178 0.9445 -0.2900 -2.0592 54dop C39 7434 3.372 4.084 3.306 -0.6092 -0.4799 0.1334 54dop H72 7435 3.337 4.180 3.266 1.2866 0.9403 1.6153 54dop H73 7436 3.477 4.100 3.332 -0.1564 1.1861 -2.2554 54dop C40 7437 3.279 4.061 3.428 -0.4723 0.2613 0.2935 54dop H74 7438 3.322 3.979 3.487 1.5875 -0.3948 -1.9293 54dop H75 7439 3.182 4.024 3.394 -0.8075 1.1897 0.2315 54dop C41 7440 3.251 4.191 3.510 -0.7052 -0.6144 0.1209 54dop H76 7441 3.183 4.164 3.592 0.2397 -2.4986 0.3250 54dop H77 7442 3.201 4.252 3.434 0.9861 -0.3407 -0.8034 54dop C42 7443 3.373 4.271 3.553 -0.1395 -0.1197 -0.6924 54dop H78 7444 3.328 4.369 3.570 0.6583 0.4649 -1.7523 54dop H79 7445 3.444 4.291 3.472 0.9062 -0.0806 0.2092 54dop C43 7446 3.442 4.226 3.686 -1.0017 -0.4821 0.2727 54dop H80 7447 3.474 4.122 3.677 0.3538 -0.0312 -0.4416 54dop H81 7448 3.370 4.229 3.768 1.0093 -1.3199 2.1803 54dop C44 7449 3.551 4.322 3.727 0.0591 -0.1686 -0.4110 54dop H82 7450 3.592 4.281 3.819 0.0241 -0.9515 -0.7329 54dop H83 7451 3.506 4.418 3.752 0.1005 -0.1779 -0.3029 54dop H84 7452 3.623 4.344 3.647 0.4179 3.2980 0.7033 55dop C18 7453 4.751 4.316 3.106 -0.6952 -0.1175 -0.3395 55dop H31 7454 4.674 4.273 3.171 -1.1222 -0.0896 -0.8138 55dop H32 7455 4.806 4.244 3.045 3.3522 -0.4115 3.2185 55dop H33 7456 4.704 4.396 3.048 -1.1370 0.1643 0.3910 55dop C17 7457 4.855 4.372 3.207 0.5975 -0.1168 -0.3846 55dop H29 7458 4.797 4.427 3.281 0.9258 -1.7943 1.1821 55dop H30 7459 4.909 4.293 3.260 -0.3309 -1.3704 -1.2701 55dop C16 7460 4.939 4.480 3.142 -0.4053 -0.7443 0.3653 55dop H27 7461 4.892 4.538 3.062 -0.1347 -0.9851 0.0300 55dop H28 7462 4.964 4.550 3.222 1.5252 -1.7588 0.6978 55dop C15 7463 5.075 4.411 3.081 0.0556 -0.4315 -0.4805 55dop H25 7464 5.133 4.361 3.159 -0.2911 -0.1168 -0.0162 55dop H26 7465 5.043 4.339 3.006 -0.7794 0.9093 -1.4479 55dop C14 7466 5.177 4.510 3.015 -0.0548 0.3266 0.1059 55dop H23 7467 5.130 4.576 2.942 0.5100 -0.9086 -1.4333 55dop H24 7468 5.222 4.574 3.091 -0.8833 -1.2143 1.9959 55dop C13 7469 5.291 4.416 2.950 -0.3991 0.5372 0.0386 55dop H21 7470 5.345 4.363 3.029 -1.5583 -0.7606 -0.0038 55dop H22 7471 5.248 4.348 2.876 -1.5793 2.2669 -0.9408 55dop C12 7472 5.395 4.500 2.874 0.2291 0.3631 -0.0463 55dop H19 7473 5.419 4.590 2.931 2.6677 0.2806 -0.8223 55dop H20 7474 5.494 4.456 2.867 -0.1860 -0.7935 0.9733 55dop C11 7475 5.338 4.551 2.745 0.0298 0.4706 -0.3797 55dop H17 7476 5.306 4.468 2.682 -0.7296 0.9186 -0.5945 55dop H18 7477 5.247 4.611 2.754 -0.2415 0.2589 -1.5644 55dop C10 7478 5.441 4.631 2.665 -0.1938 -0.2220 -0.5591 55dop H16 7479 5.544 4.623 2.698 -0.4015 0.5414 0.3231 55dop C9 7480 5.399 4.704 2.561 -0.1862 0.1605 -0.1277 55dop H15 7481 5.473 4.758 2.504 0.4728 -0.0517 0.5198 55dop C8 7482 5.260 4.723 2.498 -0.6378 -0.1283 -0.2475 55dop H13 7483 5.277 4.717 2.390 0.9758 -0.4799 -0.0016 55dop H14 7484 5.196 4.640 2.530 1.0169 -0.5040 2.4101 55dop C7 7485 5.204 4.864 2.531 0.1366 -0.0358 -0.6509 55dop H11 7486 5.163 4.844 2.631 3.5403 -1.9584 0.5387 55dop H12 7487 5.282 4.938 2.544 -1.2751 1.4110 -0.0484 55dop C6 7488 5.096 4.921 2.435 -0.0131 -0.0472 -0.4479 55dop H9 7489 5.078 5.025 2.464 2.8331 1.0784 -2.3910 55dop H10 7490 5.144 4.927 2.338 0.7858 -0.0601 -0.0657 55dop C5 7491 4.961 4.842 2.419 0.2420 -0.8099 -1.1030 55dop H7 7492 4.922 4.800 2.511 0.1581 -0.8905 -1.1745 55dop H8 7493 4.876 4.905 2.391 -0.5424 -1.9517 -1.3616 55dop C4 7494 4.967 4.724 2.320 -0.0055 -0.1500 0.1507 55dop H5 7495 5.057 4.672 2.354 1.2372 -0.1543 -2.9093 55dop H6 7496 4.886 4.650 2.329 -0.1190 0.0513 0.9029 55dop C3 7497 4.994 4.758 2.170 -0.9415 -0.0248 0.3169 55dop H3 7498 4.937 4.847 2.141 -4.3290 -2.4307 -0.9817 55dop H4 7499 5.101 4.773 2.159 -1.1199 0.0055 -1.6502 55dop C2 7500 4.943 4.658 2.065 0.1049 0.6094 0.4721 55dop H1 7501 5.003 4.568 2.053 3.5827 2.9757 -1.8080 55dop H2 7502 4.841 4.627 2.090 -0.1080 0.3350 -0.6677 55dop C1 7503 4.937 4.714 1.923 -0.3829 0.8533 -0.0545 55dop O1 7504 5.017 4.794 1.879 -0.5760 -0.4599 0.4222 55dop O7 7505 4.845 4.652 1.853 0.3979 0.4082 0.2221 55dop C26 7506 4.799 4.708 1.728 -0.0365 -0.1519 0.0352 55dop H50 7507 4.785 4.814 1.750 -0.3538 -0.2067 0.0939 55dop H51 7508 4.870 4.682 1.648 -3.3348 0.2389 -3.2913 55dop C25 7509 4.663 4.646 1.676 -0.3765 -0.2577 -0.5242 55dop C24 7510 4.639 4.664 1.524 0.3757 0.2067 -0.5675 55dop O4 7511 4.651 4.800 1.484 -0.6859 -0.1225 -0.0975 55dop P1 7512 4.665 4.832 1.333 -0.2387 -0.1180 -0.3157 55dop O2 7513 4.795 4.797 1.274 -0.5114 -0.3891 0.7133 55dop O3 7514 4.561 4.766 1.259 0.2296 0.4432 0.0122 55dop O5 7515 4.624 4.986 1.335 0.5140 -0.1380 0.0018 55dop C23 7516 4.487 5.023 1.369 -0.2294 0.6204 0.2713 55dop C19 7517 4.462 5.169 1.400 0.6361 -0.9711 0.0899 55dop N1 7518 4.489 5.268 1.280 0.3576 -0.4766 0.2763 55dop C20 7519 4.417 5.218 1.159 0.2692 0.4358 0.9102 55dop H36 7520 4.465 5.126 1.125 -0.4320 0.5262 -0.3815 55dop H37 7521 4.427 5.298 1.086 1.0974 -0.3564 0.1359 55dop H38 7522 4.312 5.201 1.183 0.2341 -2.4681 -0.8717 55dop C21 7523 4.634 5.286 1.257 0.3347 -0.3543 0.5341 55dop H39 7524 4.687 5.193 1.234 1.2832 0.2670 0.1599 55dop H40 7525 4.684 5.348 1.331 -0.5050 -0.9172 1.6096 55dop H41 7526 4.636 5.348 1.167 2.2936 -0.2360 0.6204 55dop C22 7527 4.435 5.396 1.329 -0.0341 -0.3014 -0.6742 55dop H42 7528 4.328 5.383 1.311 0.0031 -0.3209 -0.8760 55dop H43 7529 4.474 5.473 1.263 -1.0722 1.7641 0.9793 55dop H44 7530 4.458 5.413 1.435 0.8543 -0.1192 -0.8886 55dop H34 7531 4.355 5.178 1.414 0.5889 1.2388 -1.2695 55dop H35 7532 4.508 5.209 1.490 1.4465 -1.4043 -0.1168 55dop H45 7533 4.422 4.989 1.287 -1.9989 -1.3049 2.3160 55dop H46 7534 4.451 4.965 1.454 -2.2137 1.6735 0.2118 55dop H47 7535 4.704 4.602 1.462 0.8726 1.8375 -1.7440 55dop H48 7536 4.534 4.633 1.514 0.5987 -0.3600 -1.1673 55dop H49 7537 4.664 4.539 1.698 0.8414 -0.1626 -0.0222 55dop O6 7538 4.562 4.707 1.754 0.1962 -0.0374 -0.0411 55dop C27 7539 4.484 4.627 1.828 0.1178 -1.0295 0.4086 55dop O8 7540 4.471 4.510 1.816 0.8695 0.4029 0.1762 55dop C28 7541 4.401 4.700 1.940 -0.3891 0.2215 0.4449 55dop H52 7542 4.295 4.681 1.928 -0.2902 0.5212 -1.0372 55dop H53 7543 4.407 4.808 1.927 0.3743 0.3600 1.7151 55dop C29 7544 4.464 4.669 2.078 -0.3817 -0.6669 0.0964 55dop H54 7545 4.568 4.697 2.062 -1.0214 0.9680 -1.5615 55dop H55 7546 4.455 4.566 2.114 1.4429 -0.5529 0.9910 55dop C30 7547 4.409 4.763 2.192 -0.4020 -0.9010 0.7117 55dop H56 7548 4.310 4.731 2.223 -1.4405 0.6487 -0.8070 55dop H57 7549 4.397 4.867 2.162 0.3264 -0.4473 1.8944 55dop C31 7550 4.501 4.754 2.309 0.1185 0.6852 0.0962 55dop H58 7551 4.601 4.773 2.268 -0.9928 1.0993 -2.6304 55dop H59 7552 4.492 4.654 2.351 -0.6342 1.1919 1.1780 55dop C32 7553 4.466 4.841 2.425 -0.5291 -0.2601 -0.3494 55dop H60 7554 4.360 4.828 2.448 -0.7956 1.0796 -0.7471 55dop H61 7555 4.472 4.943 2.386 1.5752 -0.1867 0.0325 55dop C33 7556 4.552 4.829 2.545 -0.6387 0.3116 -0.0445 55dop H62 7557 4.654 4.839 2.509 -1.5881 0.8891 -2.8858 55dop H63 7558 4.542 4.736 2.601 0.6812 0.6325 0.7666 55dop C34 7559 4.529 4.940 2.643 0.0222 0.1853 -0.0495 55dop H64 7560 4.421 4.944 2.657 -0.0741 -0.7162 -0.4199 55dop H65 7561 4.563 5.038 2.610 1.5128 -0.2885 0.0113 55dop C35 7562 4.586 4.913 2.782 0.0083 -0.7548 -0.3289 55dop H66 7563 4.521 4.860 2.852 1.1551 0.2880 1.6322 55dop C36 7564 4.690 4.978 2.833 0.1614 -0.2968 -0.6163 55dop H67 7565 4.711 4.955 2.937 -0.2935 -0.5479 -0.5748 55dop C37 7566 4.791 5.077 2.766 0.1521 0.6645 -0.3185 55dop H68 7567 4.789 5.176 2.813 -3.7730 0.5100 0.1817 55dop H69 7568 4.765 5.087 2.661 -2.2929 -1.8637 -0.0823 55dop C38 7569 4.935 5.021 2.773 0.2046 0.0925 0.4299 55dop H70 7570 4.997 5.086 2.712 -0.2315 2.0394 1.9493 55dop H71 7571 4.929 4.927 2.718 -0.6521 0.7482 -0.6344 55dop C39 7572 4.992 5.001 2.913 0.1361 0.4447 0.1351 55dop H72 7573 4.935 4.931 2.975 1.9321 -0.9732 0.2763 55dop H73 7574 5.008 5.098 2.960 -1.3406 -0.4027 2.5616 55dop C40 7575 5.129 4.941 2.898 -0.9244 0.2317 -0.0347 55dop H74 7576 5.180 5.004 2.825 2.4321 -0.2751 1.7028 55dop H75 7577 5.113 4.839 2.862 -0.6080 0.8845 -2.1791 55dop C41 7578 5.212 4.952 3.028 0.1681 0.7617 0.4069 55dop H76 7579 5.159 4.901 3.108 -0.4232 1.4169 0.4394 55dop H77 7580 5.218 5.056 3.061 2.4283 0.5708 0.7381 55dop C42 7581 5.353 4.890 3.009 -0.4523 0.5143 0.2167 55dop H78 7582 5.413 4.942 2.934 0.5481 -0.1066 0.5811 55dop H79 7583 5.354 4.786 2.977 0.9823 0.8409 -0.9000 55dop C43 7584 5.424 4.892 3.152 0.2305 0.1190 0.9392 55dop H80 7585 5.350 4.875 3.231 -1.5538 1.5216 -0.3113 55dop H81 7586 5.456 4.994 3.175 -0.9406 0.9394 -0.8118 55dop C44 7587 5.551 4.809 3.170 -0.4363 -0.1788 -0.3254 55dop H82 7588 5.611 4.813 3.079 -0.5813 0.5600 -0.3958 55dop H83 7589 5.531 4.704 3.194 2.2349 -0.5493 0.6345 55dop H84 7590 5.616 4.850 3.248 0.9935 -1.7796 -0.6207 56dop C18 7591 4.737 3.902 3.077 -0.3126 -0.2052 0.1053 56dop H31 7592 4.685 3.811 3.108 -0.1535 -1.1116 -2.0952 56dop H32 7593 4.813 3.871 3.006 0.1075 -0.3347 0.6093 56dop H33 7594 4.667 3.971 3.028 1.7736 0