dop 17917 1dop C18 1 1.871 4.873 3.584 -0.2904 0.4039 -0.9698 1dop H31 2 1.973 4.890 3.549 1.1109 -1.3859 1.8442 1dop H32 3 1.802 4.837 3.508 0.1092 0.5143 -1.3880 1dop H33 4 1.884 4.796 3.661 -0.7586 1.8005 0.5609 1dop C17 5 1.828 5.007 3.653 -0.0187 0.3300 -0.0489 1dop H29 6 1.832 5.074 3.568 -0.2351 0.0973 -0.2463 1dop H30 7 1.726 4.996 3.689 0.3526 -1.4248 0.5838 1dop C16 8 1.922 5.066 3.763 0.2944 0.1967 -0.3439 1dop H27 9 2.024 5.090 3.731 1.4678 -0.2308 2.6890 1dop H28 10 1.876 5.157 3.802 3.4956 1.6634 0.3777 1dop C15 11 1.932 4.987 3.896 -0.7524 0.3097 -0.1315 1dop H25 12 1.833 4.949 3.921 -1.5032 2.5339 0.5112 1dop H26 13 2.009 4.915 3.867 0.6603 1.9858 -0.7224 1dop C14 14 1.987 5.081 4.006 -0.4084 -0.1073 -0.0358 1dop H23 15 2.085 5.126 3.989 -0.5940 0.5019 0.5052 1dop H24 16 1.915 5.161 4.024 0.1702 0.6833 -1.1556 1dop C13 17 2.014 5.007 4.146 0.2437 -0.5290 0.1140 1dop H21 18 2.092 4.932 4.129 0.6201 0.3457 -2.4958 1dop H22 19 2.036 5.078 4.226 -0.9397 -1.0648 0.9572 1dop C12 20 1.893 4.919 4.200 0.2526 -0.7327 0.2568 1dop H19 21 1.800 4.951 4.152 0.9254 1.0369 0.0353 1dop H20 22 1.906 4.816 4.167 -0.6526 -1.0037 0.7279 1dop C11 23 1.885 4.903 4.347 0.1079 0.2506 0.2608 1dop H17 24 1.814 4.826 4.377 1.3123 -0.5543 1.1439 1dop H18 25 1.980 4.868 4.387 -0.0846 -0.8101 -0.1636 1dop C10 26 1.846 5.029 4.414 0.5617 -0.0041 0.1180 1dop H16 27 1.929 5.085 4.457 -0.5683 1.7943 0.0725 1dop C9 28 1.718 5.061 4.441 -0.0033 -0.1681 0.6006 1dop H15 29 1.699 5.161 4.480 0.1553 -0.2050 0.7677 1dop C8 30 1.589 4.995 4.397 -0.4680 0.3760 0.7801 1dop H13 31 1.513 5.074 4.395 -0.9401 -0.0372 -1.7798 1dop H14 32 1.598 4.959 4.294 1.0713 1.2722 0.5617 1dop C7 33 1.535 4.874 4.480 0.4321 0.2644 -0.2484 1dop H11 34 1.591 4.780 4.467 -1.3854 -1.7128 4.1800 1dop H12 35 1.547 4.895 4.586 -0.2254 -1.9598 0.3331 1dop C6 36 1.385 4.851 4.462 -0.4914 -0.6068 0.7052 1dop H9 37 1.342 4.950 4.477 1.2950 0.0615 1.7433 1dop H10 38 1.360 4.801 4.368 -0.7187 0.2368 0.2983 1dop C5 39 1.338 4.769 4.584 -0.3382 -0.0372 -0.2394 1dop H7 40 1.368 4.664 4.585 -0.1301 0.0076 -1.2479 1dop H8 41 1.367 4.803 4.683 -1.7319 -2.6078 1.1914 1dop C4 42 1.185 4.752 4.587 0.2112 -0.4821 -0.2224 1dop H5 43 1.138 4.849 4.570 0.7945 -0.4287 -1.6522 1dop H6 44 1.168 4.680 4.507 3.2660 -0.2716 -1.1721 1dop C3 45 1.123 4.695 4.725 -0.1343 0.2971 1.1451 1dop H3 46 1.162 4.753 4.809 -0.3554 -0.3014 1.6718 1dop H4 47 1.014 4.692 4.719 -0.1090 1.8055 -1.1637 1dop C2 48 1.172 4.550 4.760 0.5347 -0.1254 0.3622 1dop H1 49 1.126 4.491 4.680 0.0581 -1.1914 1.3931 1dop H2 50 1.281 4.535 4.759 0.4810 -0.5150 -0.1459 1dop C1 51 1.116 4.499 4.894 -0.1672 -0.2758 0.2563 1dop O1 52 1.016 4.429 4.895 0.1632 -0.1473 -0.6814 1dop O7 53 1.174 4.557 5.003 0.7673 -0.2778 -0.3412 1dop C26 54 1.119 4.533 5.142 -0.9131 0.0181 0.5033 1dop H50 55 1.010 4.523 5.135 -0.7772 -3.4139 1.6980 1dop H51 56 1.153 4.435 5.173 -0.0272 0.1216 -0.1144 1dop C25 57 1.153 4.643 5.250 0.6885 -0.3591 0.0525 1dop C24 58 1.107 4.611 5.390 0.0948 -0.3674 -0.2890 1dop O4 59 0.974 4.563 5.376 0.4427 0.7801 0.1874 1dop P1 60 0.905 4.500 5.505 -0.0928 0.1266 -0.2019 1dop O2 61 1.004 4.408 5.562 0.1296 0.0420 0.0567 1dop O3 62 0.878 4.613 5.593 0.3531 0.3612 0.6285 1dop O5 63 0.771 4.439 5.448 0.0002 -0.0808 -0.0176 1dop C23 64 0.649 4.429 5.516 -0.3502 0.2005 -0.1214 1dop C19 65 0.548 4.352 5.437 0.1366 -0.1466 -0.0913 1dop N1 66 0.581 4.201 5.421 1.0330 0.1340 -0.3891 1dop C20 67 0.464 4.115 5.379 0.0555 0.4985 -0.1991 1dop H36 68 0.400 4.084 5.462 1.1588 1.7378 1.1830 1dop H37 69 0.511 4.027 5.335 -2.3643 -1.9748 1.7598 1dop H38 70 0.414 4.176 5.305 2.1935 1.1916 -1.1511 1dop C21 71 0.624 4.140 5.547 -0.0736 0.0994 -0.3037 1dop H39 72 0.647 4.036 5.526 1.5602 0.2863 0.4282 1dop H40 73 0.552 4.143 5.630 1.2434 -0.1452 0.8962 1dop H41 74 0.716 4.190 5.578 0.0583 -1.2205 1.6091 1dop C22 75 0.685 4.188 5.309 -0.5003 -0.2568 -0.1094 1dop H42 76 0.667 4.246 5.218 -2.5206 -0.1190 0.3235 1dop H43 77 0.712 4.085 5.285 2.0064 0.4668 -0.6905 1dop H44 78 0.777 4.221 5.356 -1.5247 0.0563 1.7889 1dop H34 79 0.449 4.351 5.483 -0.0027 0.6716 -0.3588 1dop H35 80 0.541 4.409 5.344 0.2955 2.0795 1.1969 1dop H45 81 0.612 4.532 5.521 -0.5814 0.1647 -0.9820 1dop H46 82 0.668 4.387 5.615 0.4991 -1.8103 -1.0681 1dop H47 83 1.172 4.532 5.428 0.2285 0.1047 0.4842 1dop H48 84 1.115 4.698 5.455 -1.0412 0.3030 -1.0026 1dop H49 85 1.262 4.657 5.252 1.0868 -2.8758 2.3818 1dop O6 86 1.074 4.754 5.201 -0.1535 0.1245 -0.0982 1dop C27 87 1.110 4.875 5.239 0.1193 -0.0863 -0.0720 1dop O8 88 1.197 4.902 5.322 0.0332 0.4466 -0.9925 1dop C28 89 1.024 4.983 5.179 -0.3479 0.4509 -0.0985 1dop H52 90 0.918 4.956 5.171 -0.2521 0.0906 -0.0904 1dop H53 91 1.035 5.054 5.262 -0.3793 1.0126 -0.5651 1dop C29 92 1.082 5.028 5.044 0.4222 -0.3965 -0.4625 1dop H54 93 1.084 4.945 4.974 1.8846 -0.5898 -0.2337 1dop H55 94 1.183 5.070 5.049 0.2973 0.0749 -1.7490 1dop C30 95 0.988 5.142 4.992 0.1675 0.6976 -0.1991 1dop H56 96 1.047 5.221 4.945 2.0152 -0.8357 -0.5691 1dop H57 97 0.951 5.188 5.084 2.3529 -2.5349 2.5680 1dop C31 98 0.874 5.089 4.897 -0.4809 0.1783 0.4258 1dop H58 99 0.779 5.134 4.928 0.1592 0.8054 1.5371 1dop H59 100 0.863 4.981 4.904 1.5322 -0.1252 -0.5875 1dop C32 101 0.919 5.136 4.760 -0.3385 -0.2499 -0.1524 1dop H60 102 1.028 5.132 4.746 -0.6163 0.3846 -3.1734 1dop H61 103 0.890 5.240 4.750 0.6839 -0.1104 -2.0282 1dop C33 104 0.853 5.058 4.648 0.0645 -0.3760 0.0048 1dop H62 105 0.749 5.046 4.678 -0.2628 2.4929 0.2537 1dop H63 106 0.896 4.958 4.638 0.0772 -0.3324 -0.3836 1dop C34 107 0.858 5.128 4.508 0.3456 0.2275 0.1211 1dop H64 108 0.965 5.142 4.490 -0.0336 2.0437 -0.9587 1dop H65 109 0.829 5.233 4.510 1.7516 0.6826 -1.4446 1dop C35 110 0.795 5.048 4.396 0.4135 0.6297 0.2956 1dop H66 111 0.686 5.045 4.400 0.3516 -0.8056 -1.3168 1dop C36 112 0.858 4.986 4.295 -0.0302 0.6893 0.9713 1dop H67 113 0.803 4.938 4.215 0.0201 -1.1373 1.9796 1dop C37 114 1.006 4.981 4.273 0.7669 0.9296 -0.3803 1dop H68 115 1.031 4.876 4.254 -2.6973 -0.1740 0.3593 1dop H69 116 1.058 5.016 4.362 0.2966 -0.7277 0.5877 1dop C38 117 1.049 5.063 4.153 0.0774 -0.4506 0.2959 1dop H70 118 1.157 5.070 4.168 -0.1214 2.7390 0.9253 1dop H71 119 1.015 5.166 4.156 1.2983 0.1662 -2.8238 1dop C39 120 1.005 5.004 4.016 -0.3932 -0.3839 0.5703 1dop H72 121 1.045 5.078 3.946 0.0477 -0.2503 0.9613 1dop H73 122 0.896 4.993 4.011 -0.4321 0.3171 -2.0053 1dop C40 123 1.071 4.878 3.959 -0.1793 -0.6914 0.0030 1dop H74 124 1.047 4.791 4.021 -1.0940 -0.5341 -0.1068 1dop H75 125 1.178 4.893 3.948 -0.4510 0.1044 -2.1005 1dop C41 126 1.011 4.854 3.818 -0.6196 0.0024 -0.1256 1dop H76 127 1.029 4.946 3.762 0.5317 1.3924 2.3957 1dop H77 128 0.903 4.845 3.833 -0.3839 1.4746 3.1850 1dop C42 129 1.074 4.734 3.747 0.2145 -0.0207 -0.5372 1dop H78 130 1.072 4.643 3.808 1.4008 1.1230 1.2699 1dop H79 131 1.180 4.747 3.724 0.5082 0.7417 1.1500 1dop C43 132 1.011 4.707 3.612 0.2161 -0.0737 -0.5867 1dop H80 133 1.035 4.789 3.544 0.3800 2.0683 1.8965 1dop H81 134 0.902 4.709 3.616 0.2512 1.6501 -0.1276 1dop C44 135 1.065 4.577 3.555 -0.1110 0.2627 -0.2836 1dop H82 136 1.173 4.576 3.539 -0.1615 1.2457 -0.7572 1dop H83 137 1.026 4.553 3.456 2.0272 -0.9606 -0.8887 1dop H84 138 1.040 4.496 3.624 -2.0105 -0.2627 -1.5051 2dop C18 139 2.806 1.445 4.692 -0.0492 0.3663 -0.2649 2dop H31 140 2.738 1.374 4.741 -0.2491 0.4084 -0.4821 2dop H32 141 2.787 1.545 4.730 1.1113 1.1926 -1.7538 2dop H33 142 2.904 1.416 4.731 -0.8634 -1.5348 0.4802 2dop C17 143 2.814 1.435 4.541 0.8559 -0.2779 -0.3450 2dop H29 144 2.794 1.335 4.503 -0.4331 0.1729 -0.9372 2dop H30 145 2.737 1.503 4.503 1.2314 0.1012 -0.4368 2dop C16 146 2.954 1.477 4.490 -0.1435 0.6840 0.2518 2dop H27 147 2.971 1.585 4.496 -1.0687 0.9345 -1.1644 2dop H28 148 3.029 1.412 4.536 0.7468 -1.8454 -4.2114 2dop C15 149 2.960 1.435 4.337 -0.0689 -0.2190 -0.2496 2dop H25 150 2.929 1.332 4.321 -0.0951 -0.1946 -0.3412 2dop H26 151 2.889 1.491 4.275 0.5493 0.9915 0.1042 2dop C14 152 3.103 1.446 4.287 -0.5118 -0.4556 0.5357 2dop H23 153 3.138 1.549 4.284 -1.9709 0.0895 -3.4049 2dop H24 154 3.172 1.400 4.359 -1.1249 0.1696 1.5464 2dop C13 155 3.130 1.394 4.147 0.7472 0.5836 -0.1390 2dop H21 156 3.093 1.291 4.138 2.0431 0.2874 -4.0600 2dop H22 157 3.072 1.449 4.073 0.2348 0.8842 0.4873 2dop C12 158 3.278 1.396 4.112 0.3192 0.8725 -0.0234 2dop H19 159 3.312 1.498 4.094 -0.1754 0.7016 -2.2273 2dop H20 160 3.341 1.354 4.190 0.3386 0.0079 -0.4880 2dop C11 161 3.309 1.323 3.977 -0.2505 -0.7718 -0.2604 2dop H17 162 3.309 1.217 4.004 -2.3686 -0.9910 -1.0006 2dop H18 163 3.233 1.343 3.902 -0.1615 -0.8513 -0.3741 2dop C10 164 3.445 1.360 3.925 -0.4232 0.1333 -1.0277 2dop H16 165 3.431 1.411 3.829 -0.7659 0.7432 -0.6632 2dop C9 166 3.562 1.334 3.979 0.6719 0.6210 -0.1935 2dop H15 167 3.648 1.370 3.923 1.0748 1.1787 0.7474 2dop C8 168 3.584 1.254 4.112 0.3902 0.0648 -0.2275 2dop H13 169 3.581 1.328 4.193 -0.8228 0.9576 -1.0421 2dop H14 170 3.503 1.186 4.139 0.8520 0.0744 1.2894 2dop C7 171 3.717 1.178 4.103 -0.3703 0.2304 0.2849 2dop H11 172 3.700 1.109 4.020 1.1764 -2.1165 1.8139 2dop H12 173 3.806 1.238 4.084 1.1756 -2.2183 -0.5355 2dop C6 174 3.731 1.079 4.227 -0.4572 -0.4694 0.0916 2dop H9 175 3.644 1.013 4.232 -2.8714 2.5495 1.6189 2dop H10 176 3.819 1.016 4.213 2.5533 3.2055 0.9687 2dop C5 177 3.749 1.153 4.363 -0.7123 0.3346 0.0496 2dop H7 178 3.822 1.233 4.380 -0.7834 0.2813 0.6115 2dop H8 179 3.651 1.191 4.391 0.1173 3.1759 -0.5641 2dop C4 180 3.775 1.035 4.462 -0.2160 0.3787 -0.2773 2dop H5 181 3.703 0.953 4.458 0.9478 -0.6227 -2.3959 2dop H6 182 3.870 0.985 4.440 -1.1890 -1.2091 -1.0190 2dop C3 183 3.777 1.103 4.607 -0.1479 0.0384 0.9515 2dop H3 184 3.852 1.182 4.596 0.9171 -1.1774 -1.3311 2dop H4 185 3.678 1.141 4.632 -0.0476 2.5069 -1.8337 2dop C2 186 3.823 1.001 4.713 0.0014 -0.2187 0.6118 2dop H1 187 3.781 0.901 4.696 3.8135 -2.0313 0.7997 2dop H2 188 3.927 0.967 4.714 -0.2768 -1.1010 1.1947 2dop C1 189 3.782 1.040 4.852 -0.4226 0.1176 -0.3204 2dop O1 190 3.675 1.011 4.904 -0.0155 0.5087 -0.8287 2dop O7 191 3.876 1.124 4.907 0.4389 -0.6379 -0.2973 2dop C26 192 3.862 1.157 5.048 -0.4042 0.1297 0.0238 2dop H50 193 3.777 1.222 5.072 0.5620 2.3006 -2.1126 2dop H51 194 3.852 1.066 5.109 -1.5609 1.5509 2.1107 2dop C25 195 3.992 1.224 5.098 -0.1466 -0.7121 -0.4735 2dop C24 196 4.012 1.234 5.244 -0.1347 0.3626 0.1237 2dop O4 197 3.901 1.172 5.315 -0.1913 -0.0131 0.3595 2dop P1 198 3.922 1.136 5.471 0.0699 0.4981 0.0846 2dop O2 199 3.953 1.257 5.549 -0.0191 -0.1140 0.2713 2dop O3 200 3.804 1.090 5.544 -0.2486 -0.2401 0.2298 2dop O5 201 4.031 1.026 5.465 -0.4644 0.2500 0.1807 2dop C23 202 4.028 0.930 5.565 -0.2930 1.0825 0.0746 2dop C19 203 4.158 0.847 5.554 0.1016 -0.1241 0.6895 2dop N1 204 4.284 0.927 5.601 0.3893 -0.5217 0.3009 2dop C20 205 4.377 0.832 5.676 0.5004 0.0627 -0.0353 2dop H36 206 4.317 0.777 5.749 -0.7663 0.8518 -0.4358 2dop H37 207 4.461 0.882 5.724 0.9873 -0.8250 0.0536 2dop H38 208 4.417 0.760 5.605 -1.8437 -1.3269 -0.0682 2dop C21 209 4.255 1.036 5.702 0.0608 -0.2880 0.4439 2dop H39 210 4.206 1.118 5.649 -1.7467 -2.4072 -1.3971 2dop H40 211 4.353 1.068 5.736 -0.7203 -0.1377 2.7652 2dop H41 212 4.195 0.995 5.783 -0.3431 -1.5712 -0.4678 2dop C22 213 4.371 0.972 5.485 0.0155 0.2303 -0.4196 2dop H42 214 4.307 0.964 5.396 -0.2804 -0.1436 -0.1779 2dop H43 215 4.456 0.904 5.475 0.9384 0.9442 2.0449 2dop H44 216 4.382 1.076 5.514 -2.8152 0.6344 -0.4935 2dop H34 217 4.149 0.752 5.606 0.4439 -0.3936 0.2651 2dop H35 218 4.169 0.826 5.447 -2.3546 -0.3957 0.4401 2dop H45 219 4.012 0.969 5.665 1.1814 0.2336 0.6726 2dop H46 220 3.934 0.876 5.550 1.0477 -1.4302 0.2282 2dop H47 221 4.109 1.192 5.273 -0.3195 1.6572 3.0158 2dop H48 222 4.006 1.339 5.271 0.2649 0.7038 -1.0524 2dop H49 223 4.073 1.169 5.048 0.3865 -0.9231 0.5913 2dop O6 224 3.988 1.360 5.037 -0.1431 0.2992 -0.3955 2dop C27 225 4.094 1.443 5.040 0.4256 0.1271 0.2043 2dop O8 226 4.200 1.422 5.088 0.4666 0.0076 0.1523 2dop C28 227 4.064 1.576 4.977 -0.1793 -0.3131 0.6511 2dop H52 228 4.066 1.647 5.060 -0.9334 0.2134 0.2389 2dop H53 229 3.962 1.582 4.937 -1.0116 -1.1429 2.5349 2dop C29 230 4.163 1.611 4.862 0.2275 0.5207 -0.1473 2dop H54 231 4.265 1.596 4.898 0.7432 1.1558 -1.2646 2dop H55 232 4.167 1.719 4.841 -0.5631 1.1007 2.4061 2dop C30 233 4.136 1.532 4.736 0.2899 0.6272 -0.1409 2dop H56 234 4.035 1.564 4.709 0.3283 1.1978 0.3827 2dop H57 235 4.127 1.425 4.756 -0.0536 0.7023 0.1047 2dop C31 236 4.237 1.577 4.623 -0.0122 0.5453 0.0091 2dop H58 237 4.196 1.551 4.525 1.0672 1.2283 -0.6380 2dop H59 238 4.328 1.517 4.634 1.0786 2.2507 0.5600 2dop C32 239 4.267 1.732 4.605 -0.0653 0.4492 -0.2065 2dop H60 240 4.342 1.745 4.527 2.4960 -2.2209 1.6024 2dop H61 241 4.321 1.773 4.691 -0.8006 0.2416 0.3715 2dop C33 242 4.142 1.819 4.583 0.1032 0.0179 0.6859 2dop H62 243 4.171 1.924 4.574 0.9060 -0.1935 0.7737 2dop H63 244 4.064 1.817 4.660 -0.2358 -1.3097 0.3281 2dop C34 245 4.079 1.792 4.447 0.5186 0.0257 -1.0462 2dop H64 246 4.025 1.698 4.460 0.1650 0.0761 -2.0752 2dop H65 247 4.154 1.759 4.375 1.2972 1.1636 -0.7682 2dop C35 248 3.998 1.903 4.387 0.8175 -0.0735 -0.2513 2dop H66 249 3.891 1.890 4.378 0.7683 1.2934 -2.0857 2dop C36 250 4.042 2.006 4.318 -0.4151 -0.3430 -0.3500 2dop H67 251 3.969 2.074 4.275 -0.1918 0.7285 0.8965 2dop C37 252 4.185 2.036 4.280 0.0200 0.1162 -0.4470 2dop H68 253 4.249 1.991 4.357 0.0432 -0.2466 -0.6773 2dop H69 254 4.207 2.143 4.281 1.8797 -0.2240 0.5128 2dop C38 255 4.228 1.965 4.150 0.2105 -0.4163 -0.3197 2dop H70 256 4.196 1.862 4.166 -0.0534 -0.0644 1.7297 2dop H71 257 4.337 1.964 4.147 0.1924 -1.9163 -1.3034 2dop C39 258 4.186 2.034 4.024 0.5996 -0.7457 0.3800 2dop H72 259 4.188 2.141 4.042 1.2214 -0.5023 -1.0412 2dop H73 260 4.080 2.011 4.012 0.8068 -0.8761 -1.6208 2dop C40 261 4.261 2.009 3.899 0.3383 -0.4047 0.3433 2dop H74 262 4.361 2.051 3.907 -0.3288 0.9861 2.3242 2dop H75 263 4.222 2.067 3.816 2.9733 -0.0520 -0.7291 2dop C41 264 4.266 1.857 3.852 0.2089 -0.4185 -0.1683 2dop H76 265 4.167 1.823 3.819 -0.3538 0.0517 0.9991 2dop H77 266 4.290 1.798 3.940 -0.3247 0.2390 0.4287 2dop C42 267 4.362 1.839 3.732 -0.3707 0.8773 0.2109 2dop H78 268 4.458 1.886 3.756 0.5431 -1.0917 0.6371 2dop H79 269 4.320 1.880 3.640 1.5702 -0.5817 -1.4162 2dop C43 270 4.388 1.692 3.717 -0.5465 0.4084 0.3750 2dop H80 271 4.450 1.659 3.800 -1.7278 -0.2190 1.0265 2dop H81 272 4.438 1.684 3.620 -1.0605 1.2307 0.0226 2dop C44 273 4.270 1.592 3.727 -0.2131 0.4140 0.7523 2dop H82 274 4.231 1.586 3.828 -0.3180 0.6288 0.7287 2dop H83 275 4.312 1.495 3.698 2.1780 1.6508 -0.1954 2dop H84 276 4.187 1.626 3.664 1.4145 1.6245 -0.8734 3dop C18 277 2.870 4.967 4.462 -0.0496 0.1285 0.7193 3dop H31 278 2.790 5.005 4.399 -0.8777 0.3302 1.8671 3dop H32 279 2.864 5.015 4.560 0.0129 0.2713 0.6573 3dop H33 280 2.851 4.860 4.471 2.6723 -0.3521 1.7467 3dop C17 281 3.013 4.979 4.396 0.2981 0.0153 -0.3035 3dop H29 282 3.081 4.924 4.461 0.2747 0.1194 -0.1910 3dop H30 283 2.998 4.930 4.300 0.3041 -1.0667 0.2301 3dop C16 284 3.073 5.123 4.389 0.1603 0.0832 0.3602 3dop H27 285 3.085 5.170 4.487 2.9042 -4.1020 2.2597 3dop H28 286 3.172 5.120 4.344 -0.4401 2.7173 -1.3862 3dop C15 287 2.988 5.232 4.322 -0.4179 -0.1585 0.4480 3dop H25 288 2.957 5.202 4.222 -0.0542 -1.8976 0.8087 3dop H26 289 2.899 5.253 4.382 -0.0772 2.4474 0.1390 3dop C14 290 3.063 5.367 4.301 -0.2795 0.3166 0.2639 3dop H23 291 3.085 5.405 4.401 -2.1958 2.3987 -0.0000 3dop H24 292 3.157 5.361 4.247 0.1967 -0.2499 1.1425 3dop C13 293 2.983 5.477 4.232 -0.1707 -0.2544 -0.1738 3dop H21 294 2.958 5.456 4.128 -1.1729 -0.0873 0.0141 3dop H22 295 2.891 5.499 4.287 0.0306 2.9216 -0.9441 3dop C12 296 3.051 5.623 4.243 -0.5119 0.5274 0.5383 3dop H19 297 3.090 5.627 4.345 1.7103 -4.3042 0.1316 3dop H20 298 3.140 5.624 4.180 -0.9623 -0.6549 -0.1373 3dop C11 299 2.941 5.720 4.210 0.1290 -0.0713 0.4749 3dop H17 300 2.915 5.717 4.103 1.9895 1.2472 -0.0651 3dop H18 301 2.850 5.695 4.265 -0.3917 0.1252 -0.2816 3dop C10 302 2.983 5.864 4.242 -0.4240 -0.3090 0.6750 3dop H16 303 3.048 5.904 4.165 -1.0029 -2.8672 -1.2786 3dop C9 304 2.944 5.937 4.346 -0.1264 -0.4885 0.6328 3dop H15 305 2.986 6.037 4.350 -0.5833 -0.2766 0.0677 3dop C8 306 2.845 5.900 4.458 -0.3282 -0.3219 0.5434 3dop H13 307 2.872 5.803 4.500 1.3500 1.1127 3.0553 3dop H14 308 2.858 5.979 4.533 2.9421 1.9257 -2.1107 3dop C7 309 2.698 5.904 4.412 -0.0613 0.2310 0.3982 3dop H11 310 2.664 6.008 4.415 0.0020 0.3181 -1.1182 3dop H12 311 2.693 5.878 4.306 1.4894 -0.0219 0.3576 3dop C6 312 2.600 5.826 4.502 -0.6213 -0.3114 -0.4990 3dop H9 313 2.509 5.818 4.442 -0.9031 -1.3397 0.0432 3dop H10 314 2.638 5.724 4.506 -2.8479 -1.1678 2.1789 3dop C5 315 2.582 5.889 4.650 -0.1409 -0.3824 0.1700 3dop H7 316 2.510 5.833 4.711 -1.4973 0.5593 -0.5009 3dop H8 317 2.678 5.890 4.701 -0.8706 0.9940 1.6003 3dop C4 318 2.534 6.038 4.646 -0.4596 0.7608 0.0098 3dop H5 319 2.612 6.103 4.607 -0.1423 -0.5617 -1.6794 3dop H6 320 2.439 6.042 4.591 -0.6772 1.3025 0.4172 3dop C3 321 2.489 6.082 4.783 0.0161 -0.9372 0.6437 3dop H3 322 2.417 6.006 4.814 0.1030 -0.5758 1.7514 3dop H4 323 2.580 6.083 4.844 3.1796 -1.6279 -3.5625 3dop C2 324 2.426 6.224 4.768 -0.0899 -0.1922 -0.8521 3dop H1 325 2.501 6.297 4.737 -0.6614 -0.2732 -2.5244 3dop H2 326 2.358 6.232 4.683 -0.0960 0.9787 -0.7627 3dop C1 327 2.377 6.264 4.902 0.5552 0.0060 -0.2449 3dop O1 328 2.432 6.245 5.014 0.0722 -0.3276 0.3510 3dop O7 329 2.273 6.344 4.888 -0.6582 -0.6263 -0.3088 3dop C26 330 2.204 6.404 4.998 -0.4115 -0.1698 0.6366 3dop H50 331 2.112 6.447 4.957 0.0663 -0.6933 -1.0495 3dop H51 332 2.192 6.315 5.061 -0.5778 0.4413 1.4770 3dop C25 333 2.278 6.515 5.078 -0.2340 0.6356 0.1988 3dop C24 334 2.217 6.545 5.218 -0.6968 -0.1771 0.5136 3dop O4 335 2.073 6.537 5.211 0.3784 -0.2418 -0.2251 3dop P1 336 2.006 6.560 5.350 0.1808 0.0324 -0.0227 3dop O2 337 1.919 6.447 5.387 -0.1777 -0.4530 -0.9151 3dop O3 338 2.095 6.589 5.465 -0.5225 -0.5364 -0.2382 3dop O5 339 1.920 6.687 5.318 -0.2423 0.3822 0.2727 3dop C23 340 1.852 6.746 5.435 0.5843 1.0302 -0.0744 3dop C19 341 1.758 6.858 5.393 -0.2236 -0.2842 -1.1575 3dop N1 342 1.624 6.807 5.341 0.0321 0.0284 -0.5758 3dop C20 343 1.634 6.749 5.202 -0.2558 0.1280 -0.1483 3dop H36 344 1.667 6.830 5.136 1.9153 0.1438 0.8790 3dop H37 345 1.544 6.695 5.173 0.5361 -0.9987 -0.6001 3dop H38 346 1.710 6.671 5.213 -0.3374 -0.4008 -2.6920 3dop C21 347 1.527 6.920 5.324 -0.8841 1.0498 -0.3154 3dop H39 348 1.568 6.984 5.246 0.1241 1.4865 0.5417 3dop H40 349 1.527 6.973 5.419 1.3397 -0.8156 0.8512 3dop H41 350 1.437 6.870 5.287 -1.3791 -0.0253 2.1260 3dop C22 351 1.551 6.706 5.431 0.3634 -0.2689 0.0195 3dop H42 352 1.625 6.628 5.449 0.4417 -0.1795 0.0787 3dop H43 353 1.464 6.668 5.378 0.4551 -2.7165 1.5004 3dop H44 354 1.521 6.753 5.525 1.0074 -1.8375 1.0459 3dop H34 355 1.745 6.925 5.478 -2.0927 -0.1662 -1.5070 3dop H35 356 1.802 6.922 5.316 -0.3769 0.2177 -0.8309 3dop H45 357 1.806 6.675 5.504 1.2264 -0.4511 -1.1141 3dop H46 358 1.929 6.796 5.494 -1.5571 1.3695 2.5997 3dop H47 359 2.258 6.471 5.287 -0.7262 -0.3512 0.3479 3dop H48 360 2.249 6.646 5.242 1.4919 -1.1761 2.1317 3dop H49 361 2.382 6.486 5.092 -0.2695 0.4168 0.0186 3dop O6 362 2.266 6.628 4.993 0.6107 -0.0334 -0.0548 3dop C27 363 2.352 6.644 4.889 0.1798 0.0787 -0.4134 3dop O8 364 2.443 6.573 4.867 -0.5964 0.1209 -0.4101 3dop C28 365 2.311 6.756 4.796 0.7168 0.2248 0.1247 3dop H52 366 2.307 6.853 4.847 0.0050 -0.3328 1.1690 3dop H53 367 2.206 6.735 4.774 1.0422 0.7586 -2.1949 3dop C29 368 2.399 6.762 4.676 -0.3756 0.2291 -0.0484 3dop H54 369 2.381 6.663 4.634 -2.5542 0.2625 0.6664 3dop H55 370 2.502 6.778 4.710 -0.2246 0.3648 -0.5696 3dop C30 371 2.349 6.866 4.584 0.3632 -0.1335 -0.2077 3dop H56 372 2.366 6.963 4.631 2.5636 0.5634 -2.2120 3dop H57 373 2.241 6.862 4.572 0.1451 0.0856 1.4679 3dop C31 374 2.402 6.874 4.440 -0.2619 0.3703 -0.5190 3dop H58 375 2.507 6.846 4.441 0.0563 1.5228 1.1420 3dop H59 376 2.389 6.971 4.392 1.1525 -0.2747 -2.2872 3dop C32 377 2.327 6.768 4.350 1.0520 -0.2892 0.0813 3dop H60 378 2.321 6.669 4.397 0.7744 -1.7192 -2.7981 3dop H61 379 2.383 6.749 4.259 1.0501 -3.3202 0.6146 3dop C33 380 2.179 6.810 4.321 -0.5156 0.1643 -0.9053 3dop H62 381 2.180 6.911 4.280 1.7974 -0.1535 -1.8032 3dop H63 382 2.124 6.813 4.415 1.4120 -0.4046 0.3121 3dop C34 383 2.094 6.718 4.239 0.0136 0.6597 0.2723 3dop H64 384 1.996 6.767 4.241 0.0345 0.6847 0.6399 3dop H65 385 2.092 6.616 4.278 1.5167 0.3893 -0.3273 3dop C35 386 2.155 6.703 4.097 0.0464 -0.2820 -0.6559 3dop H66 387 2.261 6.684 4.084 0.6598 0.5097 2.3179 3dop C36 388 2.077 6.690 3.990 -0.3327 0.2890 0.4306 3dop H67 389 2.123 6.691 3.892 -0.7819 -1.1654 0.1783 3dop C37 390 1.926 6.680 3.988 0.8628 -0.3786 -0.0514 3dop H68 391 1.890 6.689 3.886 1.2513 1.6475 -0.0533 3dop H69 392 1.875 6.755 4.050 -1.3372 1.3375 -3.6244 3dop C38 393 1.879 6.542 4.039 -0.1559 -0.6030 0.2367 3dop H70 394 1.770 6.551 4.042 0.0290 2.1822 1.4849 3dop H71 395 1.904 6.526 4.144 2.8509 -0.3476 -0.3374 3dop C39 396 1.909 6.430 3.938 0.1963 0.1605 -0.2104 3dop H72 397 2.017 6.413 3.931 0.1817 0.5810 -1.9041 3dop H73 398 1.868 6.445 3.838 0.8231 -1.5280 -0.7644 3dop C40 399 1.857 6.294 3.986 -0.1855 0.3352 -0.2720 3dop H74 400 1.903 6.276 4.083 -0.6794 2.3887 0.4003 3dop H75 401 1.894 6.220 3.915 2.0648 -0.0398 1.2102 3dop C41 402 1.702 6.281 4.009 0.0796 -0.1712 -0.7453 3dop H76 403 1.666 6.315 3.911 -1.2703 1.1086 0.1603 3dop H77 404 1.662 6.344 4.088 -0.6656 -1.6241 0.0851 3dop C42 405 1.645 6.147 4.036 -0.6200 0.4582 0.6824 3dop H78 406 1.656 6.084 3.948 -0.1000 0.8891 0.4375 3dop H79 407 1.538 6.149 4.058 -0.1687 0.4368 3.2022 3dop C43 408 1.716 6.074 4.149 0.0349 0.0918 0.1676 3dop H80 409 1.745 6.139 4.231 3.4510 0.2627 -0.9744 3dop H81 410 1.810 6.035 4.108 1.1426 1.4021 1.3952 3dop C44 411 1.639 5.957 4.208 -0.2021 0.3037 -0.0701 3dop H82 412 1.629 5.873 4.139 0.3361 0.0274 0.1791 3dop H83 413 1.538 5.984 4.238 0.3490 2.2736 0.1509 3dop H84 414 1.683 5.921 4.301 -0.5915 1.4169 0.5620 4dop C18 415 3.796 0.969 2.964 0.0012 0.4173 -0.2421 4dop H31 416 3.759 0.906 3.045 -2.1216 -1.2937 -2.3931 4dop H32 417 3.902 0.944 2.957 -0.3477 -1.0823 -0.4493 4dop H33 418 3.738 0.947 2.874 0.8100 0.9235 -0.9074 4dop C17 419 3.773 1.114 3.006 -0.1621 0.0224 -0.3948 4dop H29 420 3.827 1.187 2.945 -0.7765 2.3744 1.6627 4dop H30 421 3.669 1.147 2.999 -0.4876 -0.9661 -0.3417 4dop C16 422 3.840 1.154 3.139 0.1289 -0.2787 -0.5071 4dop H27 423 3.796 1.094 3.218 1.2854 -2.2529 -1.2761 4dop H28 424 3.946 1.130 3.137 0.5314 1.1855 1.3998 4dop C15 425 3.825 1.300 3.187 -0.1061 -0.1607 -0.2346 4dop H25 426 3.867 1.376 3.121 -1.6565 0.8925 -0.0715 4dop H26 427 3.718 1.322 3.180 0.1200 0.6732 -1.2407 4dop C14 428 3.868 1.319 3.336 0.6609 -0.2099 0.1538 4dop H23 429 3.807 1.255 3.400 -0.9003 2.7552 1.8615 4dop H24 430 3.972 1.285 3.330 1.4877 2.2619 -0.5273 4dop C13 431 3.872 1.471 3.380 0.6146 0.6385 -0.0819 4dop H21 432 3.930 1.529 3.307 1.0985 1.3781 0.8664 4dop H22 433 3.776 1.521 3.376 0.3179 0.1767 1.1815 4dop C12 434 3.939 1.494 3.521 1.0155 -0.2618 -0.5422 4dop H19 435 4.026 1.429 3.518 1.7626 0.7257 -1.6173 4dop H20 436 3.965 1.600 3.534 -0.7854 -0.0547 2.1884 4dop C11 437 3.849 1.467 3.644 0.1142 -0.0589 -0.1863 4dop H17 438 3.813 1.364 3.643 -1.6084 0.4028 2.6358 4dop H18 439 3.918 1.468 3.729 -1.3360 -1.1938 1.0504 4dop C10 440 3.731 1.565 3.659 -0.4921 0.0259 -0.1842 4dop H16 441 3.638 1.540 3.609 -1.2815 2.6756 -0.1917 4dop C9 442 3.733 1.676 3.739 -0.1276 -0.0958 -0.1390 4dop H15 443 3.639 1.728 3.755 -0.0826 -0.6476 2.4369 4dop C8 444 3.855 1.730 3.811 0.2834 -0.1113 -0.3953 4dop H13 445 3.949 1.694 3.768 0.5947 1.5343 -1.1734 4dop H14 446 3.851 1.838 3.795 -2.8796 0.0389 0.6037 4dop C7 447 3.846 1.694 3.959 0.1606 0.3166 0.4259 4dop H11 448 3.855 1.586 3.974 -0.8903 0.1208 -0.2602 4dop H12 449 3.940 1.729 4.001 -0.3670 0.3706 1.5836 4dop C6 450 3.725 1.741 4.033 -0.0808 -0.1184 -0.7527 4dop H9 451 3.712 1.848 4.017 -0.7197 -0.1408 -0.4056 4dop H10 452 3.634 1.686 4.009 -0.0111 -1.2466 1.3719 4dop C5 453 3.738 1.724 4.183 0.0371 -0.7759 0.3088 4dop H7 454 3.845 1.716 4.206 -0.2317 -0.5898 1.7369 4dop H8 455 3.709 1.814 4.239 -1.1672 -1.8430 1.4443 4dop C4 456 3.672 1.611 4.261 -0.6909 -0.0150 -0.1943 4dop H5 457 3.564 1.617 4.252 -0.7442 2.6996 1.3928 4dop H6 458 3.711 1.513 4.232 2.2389 0.6068 1.3149 4dop C3 459 3.695 1.630 4.410 0.4184 0.2604 -0.7751 4dop H3 460 3.800 1.609 4.431 -0.1882 -0.8156 1.6055 4dop H4 461 3.675 1.735 4.435 1.1286 -0.1584 1.8873 4dop C2 462 3.609 1.526 4.494 -0.2350 -0.0600 0.7355 4dop H1 463 3.502 1.519 4.473 0.0730 0.5586 -1.3030 4dop H2 464 3.643 1.431 4.452 2.2566 1.0669 0.0122 4dop C1 465 3.642 1.534 4.641 0.2896 0.9614 0.3870 4dop O1 466 3.680 1.635 4.696 -0.3192 0.0305 -0.0424 4dop O7 467 3.621 1.405 4.704 -0.1278 -0.2539 0.1068 4dop C26 468 3.647 1.391 4.852 -0.5033 0.4008 -0.6030 4dop H50 469 3.619 1.288 4.873 -0.4526 -0.1680 -3.0386 4dop H51 470 3.753 1.405 4.874 -0.0458 0.6788 -2.7695 4dop C25 471 3.563 1.490 4.937 -0.7424 -0.3639 0.4790 4dop C24 472 3.556 1.450 5.084 0.2724 -0.2509 -0.2737 4dop O4 473 3.512 1.317 5.099 0.7559 -0.5432 0.3004 4dop P1 474 3.495 1.259 5.242 0.9085 0.2272 0.4520 4dop O2 475 3.474 1.111 5.245 0.0540 -0.1500 0.8709 4dop O3 476 3.624 1.259 5.310 -0.0578 0.4920 0.2670 4dop O5 477 3.381 1.341 5.323 -0.1156 0.4092 0.1280 4dop C23 478 3.417 1.405 5.452 -0.1066 -0.2221 0.0138 4dop C19 479 3.431 1.289 5.553 0.4846 0.5712 -0.0138 4dop N1 480 3.456 1.327 5.697 0.1407 -0.2712 -0.3574 4dop C20 481 3.454 1.211 5.792 -0.5487 -0.2691 0.4075 4dop H36 482 3.483 1.245 5.892 0.4940 -0.2869 0.1228 4dop H37 483 3.520 1.137 5.747 -0.0889 -0.6703 1.7111 4dop H38 484 3.354 1.166 5.794 -1.2777 1.1671 -0.9553 4dop C21 485 3.356 1.428 5.735 0.0619 0.3564 0.2890 4dop H39 486 3.264 1.382 5.772 0.1534 1.7276 2.3794 4dop H40 487 3.325 1.492 5.652 1.5550 -0.5431 -0.9952 4dop H41 488 3.389 1.482 5.824 0.3225 -1.1958 1.1809 4dop C22 489 3.586 1.406 5.716 -0.0892 0.4776 0.1619 4dop H42 490 3.671 1.341 5.735 -0.7905 -0.4529 0.1500 4dop H43 491 3.572 1.462 5.808 -1.4803 0.8968 -0.2782 4dop H44 492 3.599 1.480 5.637 -0.0441 3.1658 2.5341 4dop H34 493 3.345 1.223 5.553 1.0480 -0.1764 -0.1497 4dop H35 494 3.504 1.219 5.511 0.8523 1.8939 -1.6842 4dop H45 495 3.510 1.459 5.436 -0.4473 0.8014 1.2631 4dop H46 496 3.340 1.477 5.482 1.2648 0.7803 1.2960 4dop H47 497 3.656 1.468 5.123 0.3184 0.5338 -0.7408 4dop H48 498 3.486 1.518 5.135 -0.8796 0.1080 -2.2366 4dop H49 499 3.602 1.592 4.929 -0.5043 -0.4223 0.9439 4dop O6 500 3.426 1.498 4.886 -0.1194 -0.0116 -0.7229 4dop C27 501 3.350 1.606 4.912 0.6776 -0.8347 -0.3257 4dop O8 502 3.387 1.706 4.975 0.3161 0.1698 -0.2289 4dop C28 503 3.211 1.595 4.852 0.2059 -0.5668 -0.7594 4dop H52 504 3.141 1.613 4.934 -1.0985 -0.5764 -1.8475 4dop H53 505 3.200 1.496 4.809 -0.0160 -1.3312 0.9806 4dop C29 506 3.208 1.695 4.735 -0.3479 -1.1499 -0.1671 4dop H54 507 3.222 1.799 4.767 0.0727 -1.1557 -0.3366 4dop H55 508 3.102 1.693 4.708 -0.5507 1.1095 0.2656 4dop C30 509 3.295 1.658 4.616 0.2831 1.1183 -0.5412 4dop H56 510 3.272 1.553 4.598 1.8705 0.5617 0.4415 4dop H57 511 3.400 1.679 4.640 0.4586 -0.0378 -0.2251 4dop C31 512 3.254 1.750 4.500 -0.1854 0.2681 -0.3788 4dop H58 513 3.242 1.850 4.542 3.0311 -0.7101 3.4306 4dop H59 514 3.156 1.721 4.462 -0.1301 -1.7879 0.9549 4dop C32 515 3.350 1.756 4.390 0.2308 -0.0671 -0.0098 4dop H60 516 3.348 1.660 4.339 0.6856 0.3518 -0.8421 4dop H61 517 3.452 1.770 4.427 1.0632 -1.4495 -1.6432 4dop C33 518 3.301 1.850 4.276 0.1075 0.0202 0.1287 4dop H62 519 3.292 1.950 4.320 -0.3011 -0.2602 0.6952 4dop H63 520 3.207 1.807 4.241 0.3033 1.1073 -1.8826 4dop C34 521 3.405 1.859 4.163 0.0516 -0.7421 0.3626 4dop H64 522 3.413 1.759 4.119 -2.7795 -2.3463 3.1233 4dop H65 523 3.492 1.894 4.219 0.6847 0.6400 -1.3855 4dop C35 524 3.365 1.964 4.060 0.1858 0.2744 0.3586 4dop H66 525 3.384 2.065 4.095 -1.7221 1.0132 -0.5627 4dop C36 526 3.314 1.936 3.941 0.1513 -0.0794 -0.2041 4dop H67 527 3.292 2.017 3.871 -3.2216 -1.4186 -0.8651 4dop C37 528 3.263 1.804 3.887 -0.0511 0.2376 -0.0359 4dop H68 529 3.155 1.797 3.894 0.1040 -0.3368 4.8048 4dop H69 530 3.307 1.717 3.937 -2.1626 -1.1466 -0.4821 4dop C38 531 3.311 1.785 3.744 0.4506 -0.1483 0.1799 4dop H70 532 3.420 1.797 3.745 0.6160 -1.2496 -1.3100 4dop H71 533 3.265 1.860 3.679 -0.5206 -0.4461 0.5134 4dop C39 534 3.274 1.652 3.677 -0.5805 0.1221 -0.0610 4dop H72 535 3.169 1.658 3.651 -0.7521 0.7726 0.7505 4dop H73 536 3.288 1.571 3.750 -3.2679 -0.0870 0.2959 4dop C40 537 3.353 1.640 3.548 -0.4317 0.3595 0.2694 4dop H74 538 3.457 1.615 3.571 -0.0905 -0.6180 -2.0438 4dop H75 539 3.354 1.738 3.499 -0.9810 -0.3158 -1.1368 4dop C41 540 3.293 1.534 3.460 -0.1738 -0.3011 -0.1853 4dop H76 541 3.186 1.553 3.453 -0.7213 -2.2399 1.6296 4dop H77 542 3.314 1.436 3.505 -0.3269 -0.4671 -0.4795 4dop C42 543 3.357 1.540 3.318 -0.5932 -0.0702 0.1605 4dop H78 544 3.461 1.513 3.336 -1.5538 -1.9997 3.7498 4dop H79 545 3.359 1.640 3.274 2.4408 0.5552 1.4869 4dop C43 546 3.302 1.424 3.225 -0.4171 -0.3563 -0.2913 4dop H80 547 3.193 1.421 3.233 -0.3897 -0.2947 0.1391 4dop H81 548 3.337 1.331 3.270 -2.3607 -0.5277 0.9658 4dop C44 549 3.344 1.451 3.079 -0.5935 -0.2465 0.0417 4dop H82 550 3.311 1.551 3.050 1.4024 0.5788 0.4629 4dop H83 551 3.287 1.383 3.015 -2.6206 0.3089 1.1626 4dop H84 552 3.451 1.438 3.061 -1.0798 -2.1734 -1.8398 5dop C18 553 0.387 0.797 3.505 0.2186 0.0668 0.2537 5dop H31 554 0.448 0.885 3.487 -0.3302 0.3235 -0.3606 5dop H32 555 0.380 0.780 3.613 0.8700 -0.6512 0.1973 5dop H33 556 0.285 0.816 3.472 -0.1524 -0.4711 1.0619 5dop C17 557 0.442 0.672 3.434 0.4595 -0.5997 -0.1922 5dop H29 558 0.356 0.608 3.415 0.4451 -0.2739 -1.2801 5dop H30 559 0.492 0.706 3.343 0.3971 1.5005 0.4978 5dop C16 560 0.547 0.602 3.523 -0.2624 -0.0873 0.5603 5dop H27 561 0.619 0.684 3.533 -1.0472 0.4021 2.8808 5dop H28 562 0.506 0.598 3.624 -0.4562 1.8155 0.6058 5dop C15 563 0.597 0.471 3.454 -0.5894 0.6026 -0.0898 5dop H25 564 0.508 0.410 3.440 0.9423 -1.2955 -2.1496 5dop H26 565 0.634 0.490 3.353 1.0032 -1.2014 0.0918 5dop C14 566 0.701 0.402 3.544 -1.2071 -0.5193 -0.2750 5dop H23 567 0.747 0.317 3.492 -0.5585 -0.0228 -0.5173 5dop H24 568 0.781 0.472 3.567 -1.1848 -0.7086 0.2410 5dop C13 569 0.640 0.348 3.676 -0.4032 0.1791 -0.3570 5dop H21 570 0.608 0.431 3.741 0.4676 -0.7076 1.2817 5dop H22 571 0.551 0.288 3.657 -0.3241 0.5864 -2.1107 5dop C12 572 0.738 0.271 3.762 -0.6469 0.1228 0.5916 5dop H19 573 0.803 0.209 3.700 -0.6172 -0.3095 1.0508 5dop H20 574 0.800 0.343 3.817 -0.5753 -1.2416 2.4182 5dop C11 575 0.661 0.178 3.859 -0.1411 -0.3168 0.5935 5dop H17 576 0.581 0.125 3.808 0.9664 0.5658 -2.2634 5dop H18 577 0.730 0.104 3.901 0.0252 -2.6376 -3.3273 5dop C10 578 0.594 0.250 3.980 0.1234 0.5626 -0.0016 5dop H16 579 0.486 0.244 3.980 0.1576 -1.8352 2.1719 5dop C9 580 0.657 0.329 4.072 0.8315 -0.6139 0.0482 5dop H15 581 0.602 0.392 4.141 1.2304 0.2518 -0.4189 5dop C8 582 0.806 0.349 4.090 -0.5812 0.0913 0.3617 5dop H13 583 0.829 0.303 4.186 -1.0883 0.0328 0.4580 5dop H14 584 0.875 0.299 4.021 1.5335 1.5910 1.2715 5dop C7 585 0.856 0.504 4.106 0.2269 -0.0622 -0.0546 5dop H11 586 0.961 0.485 4.131 -0.0759 -0.7670 0.7412 5dop H12 587 0.847 0.544 4.005 1.4115 -0.8160 -0.4923 5dop C6 588 0.775 0.590 4.205 0.6695 0.2241 0.8066 5dop H9 589 0.785 0.689 4.162 -1.5922 -0.8466 -2.6097 5dop H10 590 0.667 0.574 4.202 0.7927 -0.4348 -0.4778 5dop C5 591 0.833 0.581 4.353 -0.3450 -0.3156 0.4680 5dop H7 592 0.857 0.477 4.375 2.8542 0.3161 0.4082 5dop H8 593 0.936 0.618 4.351 -0.6786 0.5863 -1.4441 5dop C4 594 0.742 0.644 4.454 -0.0004 0.3915 0.9723 5dop H5 595 0.714 0.744 4.420 -0.9460 -0.3307 -0.4642 5dop H6 596 0.653 0.584 4.474 -0.2336 0.6610 0.7346 5dop C3 597 0.819 0.672 4.582 0.1691 -0.6668 -0.4268 5dop H3 598 0.855 0.582 4.631 -0.8752 -0.4838 0.7231 5dop H4 599 0.903 0.736 4.553 -1.0169 0.3351 -1.8120 5dop C2 600 0.720 0.731 4.682 -0.5686 -1.0881 0.3288 5dop H1 601 0.689 0.833 4.657 -0.0095 -0.4136 2.2819 5dop H2 602 0.630 0.670 4.691 -0.0329 -1.8431 0.6390 5dop C1 603 0.789 0.738 4.814 0.7842 0.1348 -0.1097 5dop O1 604 0.904 0.707 4.830 0.0198 -0.4350 -0.7718 5dop O7 605 0.707 0.781 4.916 0.7776 1.0838 0.6332 5dop C26 606 0.757 0.815 5.044 -0.5788 0.3071 0.5794 5dop H50 607 0.826 0.740 5.083 -1.1257 -0.4101 0.1769 5dop H51 608 0.812 0.907 5.025 0.3909 -0.3918 -0.0522 5dop C25 609 0.643 0.850 5.141 -0.3114 -0.4228 -0.1252 5dop C24 610 0.572 0.716 5.171 -0.5347 0.5091 -0.4337 5dop O4 611 0.466 0.738 5.261 -0.4345 0.2127 0.1674 5dop P1 612 0.377 0.616 5.293 -0.0917 -0.1015 -0.4158 5dop O2 613 0.455 0.493 5.322 -0.3794 -0.2874 -0.1605 5dop O3 614 0.299 0.626 5.422 -0.0206 0.3080 0.4857 5dop O5 615 0.297 0.600 5.152 -0.3370 0.3801 -0.1109 5dop C23 616 0.199 0.487 5.147 -0.3775 -0.3085 -0.1018 5dop C19 617 0.075 0.531 5.220 0.2121 0.0037 -0.6466 5dop N1 618 -0.043 0.437 5.217 -0.0242 -0.4201 -0.4816 5dop C20 619 -0.154 0.489 5.308 0.2392 -0.4030 -0.4852 5dop H36 620 -0.237 0.419 5.314 0.8825 -1.0782 1.1091 5dop H37 621 -0.175 0.594 5.289 0.9878 -0.1841 -0.1190 5dop H38 622 -0.115 0.486 5.410 -0.5136 2.6159 0.0002 5dop C21 623 -0.002 0.308 5.278 -0.2118 0.8831 0.8235 5dop H39 624 0.057 0.254 5.204 0.7325 -0.0544 2.2233 5dop H40 625 -0.091 0.252 5.304 0.3420 -0.6378 -0.4315 5dop H41 626 0.056 0.333 5.367 0.4800 0.0481 0.6163 5dop C22 627 -0.109 0.408 5.078 -0.3570 0.3363 -0.3409 5dop H42 628 -0.159 0.311 5.084 -1.1180 0.8347 3.3181 5dop H43 629 -0.026 0.401 5.007 -0.0875 1.5621 -0.1702 5dop H44 630 -0.198 0.468 5.058 -1.4565 -1.0491 0.2961 5dop H34 631 0.104 0.549 5.324 -0.0429 2.0206 -0.8802 5dop H35 632 0.037 0.627 5.184 0.4325 -0.5282 -2.3887 5dop H45 633 0.174 0.474 5.042 1.7484 2.1588 -1.0214 5dop H46 634 0.243 0.394 5.184 0.8840 -0.8385 -2.7015 5dop H47 635 0.532 0.676 5.077 -0.5833 -2.8314 0.8740 5dop H48 636 0.643 0.637 5.200 -0.5682 0.0610 -1.4923 5dop H49 637 0.678 0.895 5.234 0.0575 -1.1434 0.1023 5dop O6 638 0.559 0.947 5.077 0.4961 -0.1747 -0.0622 5dop C27 639 0.598 1.075 5.066 0.2351 -0.2976 0.0520 5dop O8 640 0.698 1.117 5.121 -0.4681 0.2698 -0.0179 5dop C28 641 0.505 1.179 5.002 -0.4005 0.6468 0.2406 5dop H52 642 0.513 1.278 5.047 1.3353 0.9531 -0.6552 5dop H53 643 0.408 1.136 5.027 -0.0099 -0.1444 0.4039 5dop C29 644 0.538 1.201 4.856 -0.0959 0.6083 -0.1538 5dop H54 645 0.544 1.107 4.801 -1.2161 -0.3160 1.2307 5dop H55 646 0.643 1.230 4.863 -0.1460 0.7333 0.0393 5dop C30 647 0.450 1.314 4.788 0.2429 0.4925 0.3474 5dop H56 648 0.488 1.320 4.686 0.8630 -0.5511 0.4964 5dop H57 649 0.461 1.410 4.840 -2.5778 2.6923 -2.6817 5dop C31 650 0.301 1.281 4.771 -0.6332 0.0449 -0.1485 5dop H58 651 0.255 1.272 4.869 0.6743 1.8917 0.6766 5dop H59 652 0.281 1.182 4.728 -0.1586 -0.6726 1.2474 5dop C32 653 0.226 1.384 4.699 -0.1650 -0.4057 0.1430 5dop H60 654 0.253 1.398 4.594 1.3078 -1.3353 0.3741 5dop H61 655 0.242 1.480 4.749 1.6115 -1.3223 1.4656 5dop C33 656 0.079 1.355 4.710 0.0799 0.0225 -0.4187 5dop H62 657 0.052 1.368 4.815 1.7707 -0.0679 0.0553 5dop H63 658 0.054 1.251 4.690 -0.2474 -0.2184 1.1847 5dop C34 659 -0.003 1.449 4.618 0.3479 0.2196 0.1416 5dop H64 660 0.043 1.455 4.519 -1.7983 -0.7628 -0.9794 5dop H65 661 0.002 1.551 4.657 2.7321 0.1096 0.2625 5dop C35 662 -0.150 1.407 4.600 -0.6081 0.1594 0.3324 5dop H66 663 -0.217 1.422 4.684 -1.7895 -3.9613 0.3319 5dop C36 664 -0.208 1.345 4.495 0.3718 -0.1599 0.1166 5dop H67 665 -0.313 1.319 4.498 0.4931 -0.7219 -0.3433 5dop C37 666 -0.137 1.331 4.359 0.3939 0.2539 0.4063 5dop H68 667 -0.067 1.248 4.367 -0.3213 -0.3135 0.9756 5dop H69 668 -0.084 1.424 4.342 -0.4123 1.5259 3.9830 5dop C38 669 -0.213 1.294 4.237 0.6858 -0.3599 -0.2732 5dop H70 670 -0.150 1.302 4.148 -0.5148 -0.4146 -1.1559 5dop H71 671 -0.295 1.366 4.235 0.7299 -0.2837 0.5832 5dop C39 672 -0.278 1.149 4.243 -0.5872 0.1463 -0.0005 5dop H72 673 -0.337 1.148 4.334 1.6561 3.7230 1.7428 5dop H73 674 -0.195 1.079 4.251 0.1516 0.9916 -0.0162 5dop C40 675 -0.376 1.126 4.126 -0.2418 -0.4973 0.4163 5dop H74 676 -0.442 1.213 4.132 -0.2851 -0.1127 -3.1018 5dop H75 677 -0.426 1.031 4.144 1.3827 -1.5982 -0.6757 5dop C41 678 -0.328 1.113 3.980 -0.2248 -0.5687 0.5381 5dop H76 679 -0.260 1.191 3.946 -3.2658 3.3970 2.7238 5dop H77 680 -0.411 1.131 3.912 -1.0063 -0.3250 1.5334 5dop C42 681 -0.268 0.968 3.961 1.0863 0.1076 -0.2681 5dop H78 682 -0.343 0.893 3.985 0.2435 1.0889 0.2326 5dop H79 683 -0.191 0.943 4.035 -1.1118 -3.0975 1.1542 5dop C43 684 -0.201 0.963 3.822 -0.0115 0.1240 -0.1296 5dop H80 685 -0.118 1.033 3.808 1.3264 -1.3234 0.1986 5dop H81 686 -0.279 0.971 3.747 0.2497 1.5944 -0.2745 5dop C44 687 -0.135 0.820 3.805 0.0542 0.6669 0.0393 5dop H82 688 -0.035 0.815 3.850 0.3172 1.1356 -0.4829 5dop H83 689 -0.120 0.801 3.699 -1.0420 1.5663 -0.2949 5dop H84 690 -0.198 0.742 3.848 0.1886 0.3161 -0.4029 6dop C18 691 0.650 2.237 3.301 0.3060 0.1357 0.3242 6dop H31 692 0.618 2.253 3.198 -2.7475 -1.3722 0.9154 6dop H32 693 0.684 2.134 3.313 0.0785 0.0763 0.4410 6dop H33 694 0.728 2.310 3.324 -2.2700 2.9402 0.7009 6dop C17 695 0.530 2.266 3.397 -0.8659 -0.2447 -0.2649 6dop H29 696 0.557 2.226 3.495 -2.1658 -1.0132 -0.2021 6dop H30 697 0.529 2.375 3.393 -0.5457 -0.2623 -1.1084 6dop C16 698 0.400 2.197 3.345 0.4090 -0.6353 -0.0495 6dop H27 699 0.388 2.242 3.246 -0.5597 -0.2261 0.2372 6dop H28 700 0.416 2.089 3.339 0.7470 -0.5571 -0.5898 6dop C15 701 0.277 2.222 3.442 0.2830 1.0742 -0.4344 6dop H25 702 0.269 2.324 3.481 0.1528 1.3136 -1.0895 6dop H26 703 0.187 2.186 3.392 0.9363 -3.1135 1.0357 6dop C14 704 0.279 2.123 3.564 -0.1044 -0.1199 0.5356 6dop H23 705 0.311 2.024 3.531 -0.0325 0.1377 -0.1736 6dop H24 706 0.347 2.164 3.639 -0.8582 0.3022 1.0054 6dop C13 707 0.134 2.110 3.630 -0.1349 0.5554 0.4259 6dop H21 708 0.092 2.205 3.662 0.6257 0.5820 1.3895 6dop H22 709 0.064 2.074 3.554 -0.4541 -2.2088 1.8873 6dop C12 710 0.118 2.006 3.746 -0.7442 -0.2414 0.2041 6dop H19 711 0.018 2.014 3.789 -0.0749 0.5873 1.6910 6dop H20 712 0.137 1.911 3.696 -1.3414 0.1198 -0.7271 6dop C11 713 0.216 2.015 3.865 0.1376 0.1848 0.8876 6dop H17 714 0.318 1.996 3.830 -0.3426 0.4101 -0.6942 6dop H18 715 0.207 2.115 3.908 -0.6500 -0.1392 1.4845 6dop C10 716 0.187 1.906 3.960 -0.6410 -0.5351 0.2047 6dop H16 717 0.230 1.809 3.935 0.3705 0.1142 -0.6888 6dop C9 718 0.096 1.910 4.056 0.3366 0.8137 -0.2019 6dop H15 719 0.085 1.820 4.116 2.8847 -0.6988 -1.8070 6dop C8 720 0.020 2.027 4.107 0.5121 -0.0018 0.4401 6dop H13 721 0.020 2.101 4.027 0.2992 -0.9189 -0.4175 6dop H14 722 -0.088 2.009 4.114 0.6785 -1.1020 0.2849 6dop C7 723 0.074 2.066 4.241 -0.6949 0.0300 -0.7348 6dop H11 724 0.059 1.978 4.304 -1.5306 -1.3351 -2.7268 6dop H12 725 0.180 2.086 4.224 -0.1791 0.0317 2.0354 6dop C6 726 0.015 2.204 4.281 -0.1132 -0.4585 -0.0999 6dop H9 727 0.025 2.279 4.202 3.7548 -0.3330 0.3116 6dop H10 728 -0.093 2.198 4.297 0.1770 -2.3990 1.5130 6dop C5 729 0.092 2.265 4.405 0.6842 0.4467 0.0496 6dop H7 730 0.200 2.251 4.394 0.3958 -2.5665 0.2670 6dop H8 731 0.073 2.372 4.409 -1.0443 0.1314 1.9810 6dop C4 732 0.048 2.196 4.535 -0.6097 -0.2544 -0.4475 6dop H5 733 -0.061 2.191 4.531 -0.6408 0.6421 -3.3791 6dop H6 734 0.081 2.093 4.549 0.1702 0.0784 0.1924 6dop C3 735 0.085 2.282 4.651 -0.0589 0.0416 0.4332 6dop H3 736 0.193 2.294 4.657 -0.0249 -0.1144 0.1373 6dop H4 737 0.044 2.382 4.634 -0.1369 0.1343 1.1623 6dop C2 738 0.030 2.217 4.780 0.2131 -0.3380 -0.4964 6dop H1 739 -0.079 2.222 4.784 0.1262 -1.1256 -1.5073 6dop H2 740 0.048 2.110 4.769 -0.5886 -0.5739 0.3688 6dop C1 741 0.086 2.268 4.906 -0.6348 -0.8414 -0.6135 6dop O1 742 0.113 2.389 4.924 0.8710 0.7308 0.3691 6dop O7 743 0.111 2.162 4.990 -0.1776 0.5038 -0.7451 6dop C26 744 0.175 2.190 5.120 0.0504 0.5920 0.5732 6dop H50 745 0.155 2.294 5.146 2.1632 1.0829 0.4137 6dop H51 746 0.122 2.131 5.195 0.7919 -2.8757 -1.4250 6dop C25 747 0.325 2.157 5.107 -0.7196 0.3921 -0.1071 6dop C24 748 0.402 2.161 5.244 0.2354 0.1756 -0.5841 6dop O4 749 0.398 2.294 5.309 0.2636 -0.6924 0.2305 6dop P1 750 0.465 2.331 5.449 -0.1899 0.1270 0.3369 6dop O2 751 0.594 2.254 5.459 0.0789 -1.1694 -0.4370 6dop O3 752 0.501 2.473 5.453 0.3369 -0.8339 -0.1612 6dop O5 753 0.361 2.295 5.566 0.0086 0.3616 0.4022 6dop C23 754 0.224 2.323 5.534 -0.5474 -0.0803 0.2120 6dop C19 755 0.124 2.279 5.647 0.4316 -0.5401 -0.2568 6dop N1 756 0.136 2.363 5.775 -0.5955 -0.2484 -0.5054 6dop C20 757 0.019 2.331 5.863 -0.4948 0.1365 -0.4284 6dop H36 758 0.015 2.402 5.946 1.3045 1.6547 -1.5261 6dop H37 759 0.045 2.231 5.898 -0.2652 0.6028 0.7873 6dop H38 760 -0.076 2.347 5.813 0.0964 1.4251 -1.1992 6dop C21 761 0.129 2.513 5.744 -0.3498 0.2688 -0.5412 6dop H39 762 0.094 2.561 5.835 -1.1953 2.4345 -1.9362 6dop H40 763 0.061 2.524 5.660 0.8219 -1.3285 -1.7693 6dop H41 764 0.229 2.546 5.714 -0.4413 1.8164 0.7415 6dop C22 765 0.261 2.324 5.847 -0.5782 -0.4748 0.7844 6dop H42 766 0.285 2.408 5.912 -2.9755 0.6986 0.2763 6dop H43 767 0.335 2.311 5.768 -1.2345 -0.3129 0.1357 6dop H44 768 0.235 2.241 5.914 -3.5934 1.6593 2.4984 6dop H34 769 0.028 2.301 5.601 -0.3585 -0.0758 1.5271 6dop H35 770 0.138 2.174 5.673 1.0038 -0.0761 1.4775 6dop H45 771 0.205 2.428 5.513 -1.1043 -0.6005 -2.1474 6dop H46 772 0.189 2.277 5.441 -1.4465 -0.7308 0.8414 6dop H47 773 0.376 2.078 5.310 0.9567 -0.9630 -1.6961 6dop H48 774 0.503 2.133 5.212 0.4458 0.6893 -0.3741 6dop H49 775 0.348 2.059 5.062 0.0601 0.9779 -1.0378 6dop O6 776 0.392 2.258 5.018 0.0115 -0.0365 -0.3860 6dop C27 777 0.508 2.236 4.964 -0.3573 -0.2289 0.5157 6dop O8 778 0.575 2.129 4.965 0.2359 0.5721 -0.2151 6dop C28 779 0.560 2.347 4.884 -0.5397 -0.3661 0.0801 6dop H52 780 0.669 2.344 4.891 -0.6195 -0.0881 1.8823 6dop H53 781 0.527 2.439 4.933 -1.7939 -1.0021 0.4621 6dop C29 782 0.534 2.336 4.739 -0.0341 0.0148 0.6959 6dop H54 783 0.599 2.413 4.697 0.9958 -0.4237 1.4505 6dop H55 784 0.429 2.356 4.718 -0.1360 0.2579 1.4029 6dop C30 785 0.574 2.210 4.673 0.5004 -0.8284 0.6864 6dop H56 786 0.497 2.139 4.706 2.2710 -2.5365 1.3206 6dop H57 787 0.676 2.176 4.690 0.5028 -2.1015 -1.4188 6dop C31 788 0.548 2.216 4.521 0.4076 0.2276 0.5217 6dop H58 789 0.621 2.286 4.480 0.8366 -0.8407 -0.6087 6dop H59 790 0.452 2.263 4.500 0.1339 -0.2825 0.6266 6dop C32 791 0.569 2.082 4.443 0.2228 0.1855 -0.2065 6dop H60 792 0.674 2.051 4.442 0.4644 0.9966 -0.1025 6dop H61 793 0.537 2.089 4.339 -2.5392 -0.7660 0.4883 6dop C33 794 0.495 1.959 4.501 -0.1361 -0.1496 -0.7234 6dop H62 795 0.534 1.965 4.603 -0.2196 -0.1807 -0.6859 6dop H63 796 0.532 1.869 4.453 -1.2148 1.0821 -4.1862 6dop C34 797 0.339 1.981 4.506 -0.7159 -0.0422 0.1640 6dop H64 798 0.300 1.986 4.405 0.2379 0.0134 -0.2122 6dop H65 799 0.310 2.058 4.578 -0.3886 0.6981 -0.4842 6dop C35 800 0.286 1.861 4.576 0.2774 -0.1415 -0.3235 6dop H66 801 0.254 1.880 4.678 1.8147 -0.6942 0.2885 6dop C36 802 0.256 1.740 4.525 0.0722 -0.4289 -1.0996 6dop H67 803 0.220 1.669 4.598 1.8887 -0.8383 -0.5369 6dop C37 804 0.263 1.698 4.377 -0.6440 -0.4479 -0.4931 6dop H68 805 0.269 1.781 4.307 0.6650 -0.3472 -0.2785 6dop H69 806 0.177 1.640 4.344 0.5752 -1.6084 -1.7495 6dop C38 807 0.391 1.619 4.350 0.8475 0.2637 0.5097 6dop H70 808 0.407 1.532 4.413 1.9363 1.5352 2.0854 6dop H71 809 0.479 1.680 4.372 1.6353 -1.3447 2.0852 6dop C39 810 0.390 1.566 4.205 -0.3331 -0.1459 0.5066 6dop H72 811 0.388 1.653 4.139 0.0512 -1.4874 -1.3676 6dop H73 812 0.303 1.508 4.172 -0.2816 0.1531 -0.1738 6dop C40 813 0.524 1.493 4.168 0.2668 0.6112 0.0348 6dop H74 814 0.522 1.390 4.203 -2.0145 1.0891 1.5557 6dop H75 815 0.611 1.539 4.215 0.7537 -0.0026 -0.2525 6dop C41 816 0.530 1.480 4.013 0.4962 -0.2884 -0.7608 6dop H76 817 0.533 1.582 3.974 -2.1468 0.5378 0.9471 6dop H77 818 0.440 1.430 3.974 -0.6563 -1.4925 2.9826 6dop C42 819 0.652 1.401 3.970 0.4653 0.6325 0.0327 6dop H78 820 0.669 1.412 3.862 1.0463 0.0699 0.0627 6dop H79 821 0.634 1.294 3.984 -0.6508 0.9425 1.1030 6dop C43 822 0.782 1.425 4.055 -0.1356 -0.5170 -0.3798 6dop H80 823 0.774 1.363 4.144 -0.1370 -1.0845 -0.7727 6dop H81 824 0.787 1.533 4.071 1.3070 -0.3766 -1.5788 6dop C44 825 0.905 1.378 3.981 0.2144 -0.0443 -0.1748 6dop H82 826 0.893 1.277 3.943 -1.2954 -0.2784 0.8186 6dop H83 827 1.000 1.381 4.035 -0.4238 2.8232 1.0188 6dop H84 828 0.924 1.448 3.899 -0.0469 0.8539 0.5014 7dop C18 829 2.998 1.314 3.668 0.2148 -0.6320 -0.2811 7dop H31 830 3.103 1.289 3.655 -0.3461 -1.8377 -3.4175 7dop H32 831 2.976 1.410 3.621 -1.2933 -1.8325 -2.1734 7dop H33 832 2.934 1.238 3.622 -1.2958 1.3388 -1.6239 7dop C17 833 2.965 1.329 3.810 0.2888 -0.0961 -0.0749 7dop H29 834 3.001 1.245 3.870 0.5183 1.4916 2.1663 7dop H30 835 3.015 1.417 3.851 -1.7500 1.4720 -0.7917 7dop C16 836 2.811 1.346 3.850 -0.3593 -0.6517 -0.2074 7dop H27 837 2.779 1.438 3.800 1.4777 0.1889 0.0726 7dop H28 838 2.756 1.268 3.798 0.1252 -0.9191 -0.3217 7dop C15 839 2.782 1.347 3.996 -0.6279 -0.3034 -0.2407 7dop H25 840 2.827 1.263 4.049 0.1642 -0.2688 -0.8478 7dop H26 841 2.811 1.444 4.039 0.4179 -1.0913 0.9141 7dop C14 842 2.630 1.333 4.027 -0.6596 -0.0637 0.3171 7dop H23 843 2.576 1.418 3.986 1.8656 0.4576 -2.2746 7dop H24 844 2.594 1.240 3.982 0.0705 -0.0580 -0.3064 7dop C13 845 2.599 1.308 4.175 -0.2791 0.2399 -0.0465 7dop H21 846 2.631 1.205 4.188 -0.7149 0.0303 -0.5879 7dop H22 847 2.656 1.374 4.240 1.2833 0.7501 -1.8408 7dop C12 848 2.452 1.333 4.212 1.2732 0.1428 0.7124 7dop H19 849 2.437 1.441 4.216 -0.6568 -0.0591 -0.2122 7dop H20 850 2.390 1.308 4.126 2.2973 -1.4369 0.3924 7dop C11 851 2.407 1.259 4.338 -0.0794 0.0217 -0.1149 7dop H17 852 2.393 1.151 4.324 1.1591 0.0373 -1.6742 7dop H18 853 2.479 1.280 4.418 0.6599 2.5092 -1.3542 7dop C10 854 2.283 1.325 4.395 0.1134 -0.1077 0.0355 7dop H16 855 2.285 1.433 4.405 0.4966 -0.2859 2.3518 7dop C9 856 2.165 1.265 4.408 0.0658 -0.1655 -0.1721 7dop H15 857 2.167 1.156 4.399 3.6334 -0.4014 1.7800 7dop C8 858 2.023 1.329 4.437 -0.2381 0.6074 -0.0899 7dop H13 859 2.005 1.392 4.350 -0.3049 0.2733 -0.3245 7dop H14 860 1.948 1.251 4.450 -0.3755 0.8021 0.2649 7dop C7 861 2.036 1.415 4.567 0.4011 0.0463 0.4644 7dop H11 862 2.066 1.352 4.652 -0.2977 -1.4280 -0.3366 7dop H12 863 2.105 1.496 4.546 0.3331 0.0497 0.2663 7dop C6 864 1.905 1.483 4.610 -0.4480 -0.4933 0.0880 7dop H9 865 1.850 1.520 4.523 0.7197 3.3330 0.7987 7dop H10 866 1.843 1.409 4.662 1.0205 -1.7596 0.0880 7dop C5 867 1.931 1.600 4.711 0.0954 0.9605 -0.6902 7dop H7 868 1.988 1.564 4.798 -3.3024 1.9301 2.1806 7dop H8 869 1.977 1.684 4.658 -1.5923 2.1929 -0.2921 7dop C4 870 1.808 1.666 4.772 0.1041 -0.0352 -0.7730 7dop H5 871 1.754 1.709 4.687 0.2109 0.3839 -0.6330 7dop H6 872 1.751 1.594 4.832 -0.1087 0.5206 -0.3006 7dop C3 873 1.844 1.772 4.879 0.1148 0.4491 -0.0174 7dop H3 874 1.884 1.858 4.825 1.2184 1.3273 2.0554 7dop H4 875 1.752 1.817 4.917 0.4649 0.0014 1.4310 7dop C2 876 1.931 1.732 5.001 0.0896 0.3308 -0.1643 7dop H1 877 1.897 1.649 5.063 -0.3334 0.3718 -0.3393 7dop H2 878 2.024 1.689 4.963 1.9677 1.1957 3.0637 7dop C1 879 1.971 1.848 5.081 0.1429 0.3080 -0.0572 7dop O1 880 1.894 1.940 5.106 0.0781 -0.3583 -0.6020 7dop O7 881 2.111 1.848 5.099 -0.2972 -0.3418 -0.5972 7dop C26 882 2.167 1.965 5.165 0.0786 0.3251 0.3841 7dop H50 883 2.145 2.063 5.121 -1.9248 0.8451 2.3379 7dop H51 884 2.137 1.961 5.270 0.8370 -0.2134 0.5951 7dop C25 885 2.317 1.944 5.156 -0.1553 0.1087 0.3705 7dop C24 886 2.384 1.987 5.288 0.9490 -0.0638 0.0970 7dop O4 887 2.337 2.119 5.332 0.1982 -0.3595 -0.2046 7dop P1 888 2.409 2.181 5.457 -0.3499 0.2865 0.3669 7dop O2 889 2.405 2.083 5.564 -0.5997 0.0069 0.0899 7dop O3 890 2.547 2.236 5.438 -0.3986 -0.2327 0.5143 7dop O5 891 2.307 2.297 5.490 0.5080 -0.0584 -0.0973 7dop C23 892 2.359 2.407 5.563 -0.4824 0.0482 0.0026 7dop C19 893 2.238 2.490 5.609 -0.2915 -0.3362 0.4535 7dop N1 894 2.146 2.445 5.719 -0.3357 0.4157 0.5167 7dop C20 895 2.070 2.323 5.677 0.2072 -0.3308 0.1194 7dop H36 896 2.137 2.240 5.653 0.5389 0.3884 -1.5774 7dop H37 897 2.018 2.347 5.585 1.2772 -0.1072 -0.4442 7dop H38 898 2.008 2.284 5.759 -0.5344 1.8183 0.6306 7dop C21 899 2.052 2.555 5.755 0.1427 0.9351 0.3960 7dop H39 900 1.971 2.514 5.815 2.3332 -0.6578 2.4424 7dop H40 901 2.021 2.615 5.669 -1.0124 0.6508 0.5898 7dop H41 902 2.118 2.615 5.818 0.9298 2.4043 -1.6899 7dop C22 903 2.227 2.410 5.844 0.6740 -0.2054 -0.5801 7dop H42 904 2.284 2.321 5.817 -0.1981 -0.6801 -0.8652 7dop H43 905 2.169 2.383 5.932 3.0512 -1.0836 0.8295 7dop H44 906 2.289 2.497 5.867 2.5015 -1.5228 -0.2863 7dop H34 907 2.277 2.587 5.639 -0.0397 -0.0305 -0.8094 7dop H35 908 2.180 2.502 5.518 0.4362 -0.4029 -0.0272 7dop H45 909 2.411 2.372 5.653 0.6193 -0.0447 -0.6547 7dop H46 910 2.429 2.452 5.492 -0.5801 -0.3874 -0.3734 7dop H47 911 2.353 1.917 5.365 -0.7612 0.8387 0.2794 7dop H48 912 2.492 1.987 5.269 1.4253 -1.0211 2.4669 7dop H49 913 2.336 1.837 5.143 -3.6075 -0.5570 -0.0756 7dop O6 914 2.352 2.023 5.035 -0.0737 -0.3126 0.1240 7dop C27 915 2.472 2.008 4.980 -0.1779 0.3325 -0.0138 7dop O8 916 2.558 1.935 5.027 -0.0650 -0.0106 0.0141 7dop C28 917 2.493 2.095 4.853 0.1616 -0.4964 0.0582 7dop H52 918 2.401 2.144 4.819 -2.0776 -3.0603 2.0115 7dop H53 919 2.531 2.031 4.774 0.0010 -0.2693 -0.2069 7dop C29 920 2.591 2.201 4.888 -0.8811 -0.2793 -0.9117 7dop H54 921 2.683 2.157 4.927 -0.9934 0.4687 0.2298 7dop H55 922 2.560 2.272 4.965 3.1103 1.9385 -1.0507 7dop C30 923 2.620 2.280 4.754 0.2346 0.3058 0.0491 7dop H56 924 2.525 2.328 4.731 -0.1661 -1.8497 -3.7167 7dop H57 925 2.640 2.207 4.674 -2.2905 0.3420 -0.6895 7dop C31 926 2.733 2.386 4.774 -0.0201 0.1886 -0.1833 7dop H58 927 2.768 2.428 4.679 1.7909 0.6481 0.6261 7dop H59 928 2.816 2.342 4.829 1.0512 0.0880 -1.8117 7dop C32 929 2.686 2.503 4.864 0.3030 0.1754 0.4930 7dop H60 930 2.772 2.568 4.881 0.8765 0.3254 -2.4805 7dop H61 931 2.661 2.459 4.961 1.6154 -1.3077 0.1938 7dop C33 932 2.560 2.580 4.821 0.2102 -0.0894 0.2704 7dop H62 933 2.569 2.671 4.881 1.1523 -0.4172 0.6409 7dop H63 934 2.468 2.526 4.842 -1.0707 0.0223 -4.0631 7dop C34 935 2.563 2.632 4.670 -0.3611 0.2842 -0.1874 7dop H64 936 2.569 2.551 4.596 1.8322 -0.7726 1.0462 7dop H65 937 2.648 2.699 4.657 -0.2811 -0.0010 -1.1685 7dop C35 938 2.433 2.705 4.644 -0.5466 -0.4731 -0.2699 7dop H66 939 2.443 2.809 4.673 -1.7878 0.3563 -2.6031 7dop C36 940 2.315 2.662 4.607 -0.3113 -0.4394 -0.1383 7dop H67 941 2.229 2.728 4.616 -0.6729 -0.9243 -0.0675 7dop C37 942 2.296 2.522 4.550 1.2140 -0.5256 -0.0408 7dop H68 943 2.390 2.477 4.517 2.1380 1.8078 -0.8242 7dop H69 944 2.231 2.545 4.466 -0.8246 1.3665 1.9042 7dop C38 945 2.212 2.435 4.653 -0.4903 0.0447 -0.2267 7dop H70 946 2.126 2.491 4.692 -0.2302 0.2909 -0.0069 7dop H71 947 2.280 2.417 4.737 0.8940 1.0333 -1.0860 7dop C39 948 2.147 2.314 4.582 0.0496 1.0289 -0.1152 7dop H72 949 2.229 2.248 4.552 0.7055 2.3221 -1.2620 7dop H73 950 2.099 2.360 4.495 -0.4232 -0.0838 -0.4637 7dop C40 951 2.037 2.241 4.665 -0.7259 -0.6230 -0.1099 7dop H74 952 1.955 2.312 4.669 1.2626 1.7959 0.2730 7dop H75 953 2.070 2.222 4.767 0.1614 -0.3827 -0.3340 7dop C41 954 1.976 2.112 4.607 0.3578 -0.1328 -0.7401 7dop H76 955 1.906 2.078 4.684 1.1578 2.1470 1.1141 7dop H77 956 2.050 2.033 4.596 0.0813 -0.8620 1.9233 7dop C42 957 1.895 2.120 4.470 -0.5444 -0.7604 -0.1967 7dop H78 958 1.964 2.148 4.390 2.8840 0.1774 2.8009 7dop H79 959 1.811 2.189 4.485 -0.4857 -0.3469 -1.6809 7dop C43 960 1.842 1.981 4.441 -0.2338 0.5181 -0.0474 7dop H80 961 1.769 1.964 4.521 -1.1639 1.0390 -0.7684 7dop H81 962 1.909 1.894 4.452 0.5847 1.1570 0.1163 7dop C44 963 1.798 1.961 4.294 -0.3324 -0.4194 -0.6742 7dop H82 964 1.735 1.874 4.274 -0.2273 -0.5569 -0.4053 7dop H83 965 1.881 1.954 4.224 1.9279 -1.4414 1.9429 7dop H84 966 1.727 2.042 4.274 0.0879 -0.0409 -0.6413 8dop C18 967 1.584 1.364 3.243 -0.0156 0.0030 -0.2403 8dop H31 968 1.682 1.317 3.252 -0.3642 -0.8883 -0.9972 8dop H32 969 1.589 1.455 3.183 -1.8482 1.8960 2.2570 8dop H33 970 1.516 1.296 3.191 -1.8407 2.2830 -1.0347 8dop C17 971 1.527 1.414 3.375 -0.2469 -0.0072 0.1203 8dop H29 972 1.472 1.506 3.354 -1.1287 -0.3655 0.7577 8dop H30 973 1.459 1.338 3.417 -1.4275 0.8516 -0.1805 8dop C16 974 1.641 1.442 3.476 -0.6240 0.8453 0.8699 8dop H27 975 1.689 1.349 3.507 -0.7261 0.8062 0.9073 8dop H28 976 1.718 1.499 3.425 -0.6304 -0.2280 -0.4158 8dop C15 977 1.600 1.519 3.600 0.8010 -0.1506 0.6673 8dop H25 978 1.685 1.564 3.652 0.7252 -0.3167 0.9389 8dop H26 979 1.540 1.606 3.573 -4.0150 -2.8682 1.5203 8dop C14 980 1.512 1.435 3.695 0.0248 -0.0860 0.4060 8dop H23 981 1.420 1.402 3.646 -1.1309 1.5326 1.3731 8dop H24 982 1.566 1.341 3.711 2.1861 0.6614 -1.8190 8dop C13 983 1.490 1.504 3.831 -0.1302 0.8569 -0.1528 8dop H21 984 1.585 1.528 3.880 -0.3835 1.9958 -0.1923 8dop H22 985 1.447 1.603 3.812 -1.9734 -0.2921 -2.3121 8dop C12 986 1.384 1.439 3.924 0.4027 0.3369 0.7087 8dop H19 987 1.301 1.425 3.855 0.2726 2.0813 0.4641 8dop H20 988 1.406 1.340 3.965 1.9191 -0.6227 -2.1279 8dop C11 989 1.355 1.528 4.047 0.1935 0.4967 0.4699 8dop H17 990 1.441 1.518 4.114 0.3586 1.9084 0.4976 8dop H18 991 1.359 1.634 4.019 0.4175 0.6098 0.9162 8dop C10 992 1.216 1.494 4.117 0.2336 0.5183 -0.8113 8dop H16 993 1.130 1.535 4.065 -1.3226 -2.8002 -1.1137 8dop C9 994 1.197 1.394 4.215 -0.2403 -1.2986 -0.4356 8dop H15 995 1.102 1.379 4.264 -0.8493 1.9755 -0.3614 8dop C8 996 1.311 1.313 4.275 -0.0401 -0.1904 0.7269 8dop H13 997 1.274 1.211 4.291 0.2257 -0.5063 -0.5174 8dop H14 998 1.398 1.306 4.209 -0.0346 -1.6527 0.8397 8dop C7 999 1.354 1.373 4.417 0.3994 0.1180 0.1085 8dop H11 1000 1.395 1.472 4.394 -2.1950 0.7668 -2.3091 8dop H12 1001 1.270 1.383 4.486 0.1652 -0.5299 -0.0722 8dop C6 1002 1.452 1.284 4.493 -0.6936 0.0451 -0.2453 8dop H9 1003 1.411 1.183 4.495 0.6123 -0.4946 0.6034 8dop H10 1004 1.538 1.289 4.426 -0.2416 0.8580 0.3648 8dop C5 1005 1.492 1.334 4.634 -0.0314 -0.1166 -0.0963 8dop H7 1006 1.562 1.418 4.625 1.0850 -0.7577 1.9886 8dop H8 1007 1.406 1.357 4.697 1.7212 -3.5187 3.9825 8dop C4 1008 1.569 1.204 4.698 -0.0715 -0.3687 -0.1786 8dop H5 1009 1.509 1.116 4.677 -0.2522 -0.2557 -0.1285 8dop H6 1010 1.661 1.195 4.640 0.7982 1.1575 0.8938 8dop C3 1011 1.603 1.220 4.844 0.0314 0.0243 -0.4604 8dop H3 1012 1.662 1.311 4.845 -1.5205 1.0788 -0.8678 8dop H4 1013 1.511 1.232 4.903 0.3324 1.1266 -0.1919 8dop C2 1014 1.678 1.103 4.899 0.5074 0.7887 0.0498 8dop H1 1015 1.615 1.014 4.897 0.4171 0.7724 1.8280 8dop H2 1016 1.762 1.094 4.829 -0.7985 -0.0606 -1.4744 8dop C1 1017 1.728 1.112 5.043 0.1320 -0.2891 -0.1543 8dop O1 1018 1.667 1.071 5.142 -0.2450 -0.7452 -0.2720 8dop O7 1019 1.849 1.174 5.047 0.0483 0.2866 -0.2158 8dop C26 1020 1.920 1.216 5.168 0.9804 0.6019 0.0544 8dop H50 1021 1.987 1.297 5.140 -0.4267 1.1616 -1.8764 8dop H51 1022 1.845 1.257 5.237 2.0462 -0.9527 2.2974 8dop C25 1023 1.984 1.092 5.225 -0.5200 0.4195 -1.0498 8dop C24 1024 2.068 1.116 5.356 -0.1714 -0.4328 -0.4063 8dop O4 1025 2.176 1.211 5.334 -0.6855 0.3809 0.2217 8dop P1 1026 2.288 1.220 5.455 -0.4202 -0.2496 -0.4442 8dop O2 1027 2.401 1.309 5.423 -0.2820 -0.6075 -0.5405 8dop O3 1028 2.239 1.271 5.581 0.5275 0.1489 0.3211 8dop O5 1029 2.352 1.072 5.458 -0.1212 -0.0723 0.4067 8dop C23 1030 2.326 0.978 5.564 0.0364 0.0812 0.0396 8dop C19 1031 2.393 0.838 5.544 0.1636 0.8436 -0.0691 8dop N1 1032 2.384 0.754 5.660 -0.2806 -0.1377 0.0839 8dop C20 1033 2.435 0.624 5.620 -0.5641 0.1898 0.4683 8dop H36 1034 2.382 0.585 5.534 -0.4842 -0.3410 0.6490 8dop H37 1035 2.420 0.554 5.703 0.3176 -1.9038 -1.0374 8dop H38 1036 2.541 0.633 5.597 -0.7915 -0.1354 -0.7274 8dop C21 1037 2.248 0.739 5.724 0.3902 0.6659 0.2139 8dop H39 1038 2.210 0.818 5.789 -1.6778 -0.3062 0.2556 8dop H40 1039 2.249 0.642 5.774 0.3959 0.5804 0.0458 8dop H41 1040 2.177 0.732 5.642 -0.4200 1.4544 0.8278 8dop C22 1041 2.478 0.804 5.767 -0.0421 0.0605 -0.1721 8dop H42 1042 2.469 0.731 5.848 -2.9315 1.2671 0.7079 8dop H43 1043 2.435 0.899 5.796 1.9937 0.2216 2.7885 8dop H44 1044 2.578 0.820 5.726 0.0862 -1.1692 -0.3872 8dop H34 1045 2.348 0.787 5.459 -1.0028 1.2175 0.2906 8dop H35 1046 2.499 0.845 5.522 0.2613 -0.6634 -0.1867 8dop H45 1047 2.362 1.021 5.657 -0.6737 0.9484 -0.0713 8dop H46 1048 2.218 0.967 5.564 0.0509 -0.1057 -0.4773 8dop H47 1049 2.000 1.143 5.437 -1.7136 0.2638 -1.8592 8dop H48 1050 2.097 1.015 5.386 -1.2624 -1.2373 -1.8899 8dop H49 1051 1.902 1.020 5.236 -1.0197 0.9907 -1.0066 8dop O6 1052 2.070 1.049 5.118 -0.3229 -0.4185 -0.2284 8dop C27 1053 2.044 0.942 5.038 0.4674 -0.2990 -0.4559 8dop O8 1054 1.954 0.857 5.059 0.0749 -0.3934 0.0217 8dop C28 1055 2.139 0.930 4.919 0.1088 0.2228 0.0005 8dop H52 1056 2.228 0.872 4.944 -0.8434 -0.8050 1.0962 8dop H53 1057 2.172 1.032 4.897 -0.0601 0.0447 -1.1029 8dop C29 1058 2.061 0.878 4.795 0.2264 -0.8207 -0.2806 8dop H54 1059 1.974 0.941 4.775 -0.0037 -1.0549 -0.0274 8dop H55 1060 2.017 0.781 4.820 0.2055 -0.4274 1.2984 8dop C30 1061 2.153 0.877 4.679 -0.1794 -0.3341 0.3934 8dop H56 1062 2.213 0.787 4.689 -0.1343 -0.4803 -1.0169 8dop H57 1063 2.215 0.966 4.677 -3.3337 2.0479 -1.0376 8dop C31 1064 2.078 0.877 4.546 0.6641 -0.5032 0.7744 8dop H58 1065 2.018 0.968 4.533 -0.5839 -1.2055 1.4119 8dop H59 1066 2.001 0.799 4.551 0.2395 -0.0543 1.3058 8dop C32 1067 2.178 0.847 4.434 0.1253 0.4932 0.9720 8dop H60 1068 2.240 0.761 4.460 -0.4834 0.2584 1.6892 8dop H61 1069 2.239 0.938 4.431 -0.1706 0.6559 -0.4592 8dop C33 1070 2.111 0.813 4.297 0.1897 -0.2838 0.4554 8dop H62 1071 2.056 0.899 4.256 1.3810 -0.9535 -2.8884 8dop H63 1072 2.038 0.732 4.307 -0.5126 0.4769 1.6952 8dop C34 1073 2.210 0.786 4.180 -0.5583 -0.5059 -0.6518 8dop H64 1074 2.163 0.747 4.089 1.3838 -0.6241 -1.6541 8dop H65 1075 2.268 0.699 4.212 -0.7998 -0.2062 0.6576 8dop C35 1076 2.304 0.903 4.172 0.3475 1.0288 -0.1855 8dop H66 1077 2.386 0.891 4.243 -1.0098 -0.0242 1.2720 8dop C36 1078 2.300 1.004 4.083 -0.4908 -0.2223 0.7412 8dop H67 1079 2.386 1.068 4.070 -0.7621 -0.1866 -1.2181 8dop C37 1080 2.183 1.031 3.985 -0.3066 -0.4830 0.6530 8dop H68 1081 2.165 1.139 3.978 1.5073 -0.0355 2.0591 8dop H69 1082 2.098 0.978 4.030 0.0652 0.2114 2.2573 8dop C38 1083 2.217 0.968 3.852 -0.0073 0.2835 0.7023 8dop H70 1084 2.250 0.863 3.858 -1.6351 -0.2914 -0.0395 8dop H71 1085 2.307 1.014 3.811 -0.4032 0.5437 0.1187 8dop C39 1086 2.106 0.983 3.752 0.3395 0.1920 -0.0035 8dop H72 1087 2.076 1.085 3.727 -0.2458 -0.4192 -1.9350 8dop H73 1088 2.017 0.937 3.796 -1.2126 0.2945 -2.8424 8dop C40 1089 2.135 0.914 3.614 -0.8622 -0.0506 -0.0793 8dop H74 1090 2.229 0.953 3.575 -1.1741 -0.2709 -1.0805 8dop H75 1091 2.057 0.950 3.546 1.7741 0.7378 -2.9058 8dop C41 1092 2.135 0.765 3.605 -0.4443 0.5150 0.9499 8dop H76 1093 2.039 0.728 3.642 -0.6672 1.6090 1.4873 8dop H77 1094 2.215 0.723 3.666 0.0221 1.8302 1.2765 8dop C42 1095 2.153 0.723 3.458 -0.6109 0.0351 -0.4036 8dop H78 1096 2.234 0.768 3.401 -1.5101 -1.3784 -2.9315 8dop H79 1097 2.064 0.739 3.397 -1.4009 -0.9876 0.4364 8dop C43 1098 2.166 0.563 3.444 0.4528 -0.2634 0.3177 8dop H80 1099 2.147 0.529 3.342 1.5622 -0.8017 0.2727 8dop H81 1100 2.096 0.518 3.515 1.4106 -2.0349 0.1744 8dop C44 1101 2.295 0.507 3.504 -0.2445 -0.0969 0.8934 8dop H82 1102 2.386 0.547 3.460 -0.3172 2.5934 2.9331 8dop H83 1103 2.292 0.397 3.501 0.2301 -0.0813 -0.6156 8dop H84 1104 2.296 0.538 3.609 0.3561 -2.7257 1.7505 9dop C18 1105 4.044 2.725 2.859 -0.0412 0.1255 0.3090 9dop H31 1106 4.082 2.649 2.791 -0.4432 0.1794 0.0230 9dop H32 1107 4.116 2.768 2.929 -0.7648 -0.8278 1.6701 9dop H33 1108 4.002 2.807 2.800 2.4199 1.8758 0.8161 9dop C17 1109 3.928 2.668 2.947 0.0798 0.0429 0.1216 9dop H29 1110 3.857 2.613 2.884 -1.4116 0.8736 1.0240 9dop H30 1111 3.988 2.601 3.007 3.6592 2.2229 -0.7290 9dop C16 1112 3.851 2.776 3.033 0.2309 0.4485 0.9139 9dop H27 1113 3.809 2.843 2.959 -0.1723 -0.5403 0.2296 9dop H28 1114 3.772 2.718 3.081 0.3256 -1.5091 -1.1425 9dop C15 1115 3.944 2.864 3.130 -0.2395 0.6647 0.1672 9dop H25 1116 4.017 2.800 3.181 0.3326 1.1134 -0.0772 9dop H26 1117 4.000 2.933 3.066 0.5468 -0.2658 -0.1822 9dop C14 1118 3.854 2.943 3.225 0.5094 0.2900 -0.9552 9dop H23 1119 3.798 3.017 3.168 -2.4197 -0.4802 0.7354 9dop H24 1120 3.778 2.875 3.263 0.6498 0.5559 -0.1842 9dop C13 1121 3.943 3.002 3.334 -0.0696 -0.5938 0.1528 9dop H21 1122 4.016 2.924 3.355 1.2603 0.0710 -1.7681 9dop H22 1123 3.991 3.095 3.304 0.7318 -0.9377 0.3560 9dop C12 1124 3.860 3.020 3.463 -0.5617 -1.0134 0.1740 9dop H19 1125 3.938 3.046 3.535 0.0204 -2.3102 0.0525 9dop H20 1126 3.788 3.101 3.455 0.3630 -0.0442 1.3162 9dop C11 1127 3.788 2.892 3.516 -0.2371 -0.3173 0.5343 9dop H17 1128 3.716 2.843 3.451 1.8198 -1.2097 -1.2037 9dop H18 1129 3.864 2.815 3.529 -1.3540 -1.5234 0.0827 9dop C10 1130 3.722 2.925 3.646 0.1748 -0.2153 -0.6764 9dop H16 1131 3.778 2.981 3.721 -1.5020 -0.7389 1.0592 9dop C9 1132 3.602 2.882 3.679 0.2804 -0.7038 0.0379 9dop H15 1133 3.550 2.821 3.606 -1.3812 -0.3276 0.8528 9dop C8 1134 3.520 2.914 3.804 -0.3508 0.5975 -0.0453 9dop H13 1135 3.506 3.021 3.818 -0.3034 0.5460 0.4073 9dop H14 1136 3.432 2.849 3.801 -0.6018 0.9335 0.0130 9dop C7 1137 3.602 2.869 3.923 -0.0930 0.2558 -0.0339 9dop H11 1138 3.678 2.793 3.902 0.1620 0.8097 -1.1626 9dop H12 1139 3.669 2.951 3.950 0.6953 -0.3537 -0.0796 9dop C6 1140 3.521 2.830 4.044 0.0726 0.0918 -0.4883 9dop H9 1141 3.460 2.917 4.069 0.4246 0.0547 0.5424 9dop H10 1142 3.460 2.739 4.038 -1.6550 1.2282 -0.7513 9dop C5 1143 3.609 2.809 4.167 -0.1094 -0.1470 0.6504 9dop H7 1144 3.690 2.737 4.157 0.2242 -0.2754 3.4919 9dop H8 1145 3.652 2.907 4.190 -2.3067 0.5717 2.0564 9dop C4 1146 3.530 2.758 4.292 -0.0027 -0.0210 0.4618 9dop H5 1147 3.449 2.827 4.315 0.1749 0.4898 -0.4303 9dop H6 1148 3.476 2.670 4.256 -3.5169 1.3969 1.7705 9dop C3 1149 3.610 2.714 4.416 -0.3057 0.1090 -0.4303 9dop H3 1150 3.672 2.628 4.392 0.0097 0.4951 -1.0228 9dop H4 1151 3.674 2.802 4.428 -1.6932 0.8523 2.6865 9dop C2 1152 3.520 2.691 4.538 -0.2550 0.3570 0.2677 9dop H1 1153 3.440 2.764 4.549 0.0397 0.7494 -0.1829 9dop H2 1154 3.473 2.594 4.520 0.4666 0.3273 -1.8306 9dop C1 1155 3.600 2.681 4.667 0.5815 -0.0902 0.3140 9dop O1 1156 3.680 2.767 4.696 -0.0188 0.0335 0.7956 9dop O7 1157 3.574 2.565 4.738 -0.0600 -0.2503 0.1185 9dop C26 1158 3.636 2.559 4.866 0.0036 0.5130 0.7575 9dop H50 1159 3.745 2.553 4.857 -0.0792 0.7461 -0.5572 9dop H51 1160 3.610 2.648 4.925 0.7230 0.7204 0.7727 9dop C25 1161 3.576 2.446 4.945 -0.3731 0.2114 -0.4830 9dop C24 1162 3.638 2.446 5.083 -0.0741 0.4294 -0.0060 9dop O4 1163 3.786 2.461 5.070 -0.3116 0.2501 0.7229 9dop P1 1164 3.871 2.493 5.195 0.2816 1.1081 0.3278 9dop O2 1165 4.005 2.542 5.160 -0.1266 -0.2364 -0.0398 9dop O3 1166 3.813 2.593 5.289 -0.1045 0.2531 0.2301 9dop O5 1167 3.869 2.352 5.261 0.4839 -0.6098 0.0424 9dop C23 1168 3.866 2.350 5.405 -0.0197 -0.6332 -0.1438 9dop C19 1169 3.856 2.204 5.453 0.0691 0.5441 -0.2680 9dop N1 1170 3.753 2.116 5.392 0.1118 -0.0315 0.2053 9dop C20 1171 3.760 1.989 5.479 0.0901 0.8486 0.3607 9dop H36 1172 3.860 1.961 5.511 0.9153 3.0003 -0.2186 9dop H37 1173 3.719 1.908 5.419 -0.3974 1.7003 -0.4826 9dop H38 1174 3.692 2.001 5.564 -1.9959 -0.9725 -0.8991 9dop C21 1175 3.787 2.072 5.255 0.2662 0.1172 0.3088 9dop H39 1176 3.752 2.156 5.194 -0.2977 1.3380 2.2278 9dop H40 1177 3.739 1.977 5.232 1.7464 -0.3952 -0.8256 9dop H41 1178 3.895 2.057 5.258 0.5814 2.2087 1.3950 9dop C22 1179 3.611 2.151 5.384 -0.7226 -0.4326 -0.3974 9dop H42 1180 3.575 2.185 5.481 0.3647 -2.5606 0.8242 9dop H43 1181 3.548 2.070 5.348 -0.4646 -1.1054 0.6318 9dop H44 1182 3.625 2.226 5.306 -1.2543 -0.0325 -0.1204 9dop H34 1183 3.952 2.152 5.454 -0.8742 -1.2814 1.2841 9dop H35 1184 3.829 2.211 5.559 0.4448 0.5296 -0.1676 9dop H45 1185 3.956 2.390 5.453 -0.2072 1.0790 -1.1811 9dop H46 1186 3.774 2.403 5.432 0.1080 0.9905 -2.6162 9dop H47 1187 3.588 2.523 5.143 0.0901 -0.0280 0.7312 9dop H48 1188 3.609 2.358 5.142 1.6174 0.3330 0.7219 9dop H49 1189 3.467 2.458 4.950 -0.4247 -0.6664 1.6189 9dop O6 1190 3.614 2.321 4.871 -0.9241 0.3483 0.4776 9dop C27 1191 3.546 2.205 4.898 0.3526 -0.1926 -0.5884 9dop O8 1192 3.454 2.197 4.975 -0.5310 0.9755 -0.6292 9dop C28 1193 3.599 2.087 4.821 -0.1184 0.1152 -0.4337 9dop H52 1194 3.634 2.012 4.892 -0.5133 -1.1117 -1.4873 9dop H53 1195 3.685 2.125 4.766 -0.8576 3.2034 0.3469 9dop C29 1196 3.497 2.032 4.722 0.1491 0.9611 -0.4399 9dop H54 1197 3.406 2.007 4.778 0.9254 0.0626 0.4539 9dop H55 1198 3.536 1.938 4.681 -0.1106 0.0595 1.3003 9dop C30 1199 3.466 2.129 4.608 0.1650 0.3587 -0.3643 9dop H56 1200 3.432 2.227 4.642 3.3642 1.4879 -0.0811 9dop H57 1201 3.387 2.081 4.549 -0.4950 1.9321 -0.8121 9dop C31 1202 3.581 2.163 4.509 -0.0485 0.8606 0.0622 9dop H58 1203 3.629 2.069 4.479 1.4549 1.8439 -0.7050 9dop H59 1204 3.655 2.228 4.554 0.8732 0.1030 -0.3214 9dop C32 1205 3.542 2.229 4.379 0.5878 -0.4796 0.3121 9dop H60 1206 3.518 2.335 4.393 -0.5113 -0.7061 0.2553 9dop H61 1207 3.460 2.179 4.326 0.8568 -1.3931 0.7329 9dop C33 1208 3.667 2.204 4.287 0.2905 -0.0483 -0.5565 9dop H62 1209 3.668 2.102 4.246 1.4168 -1.3487 2.4254 9dop H63 1210 3.757 2.220 4.345 -0.0738 0.7423 -0.2036 9dop C34 1211 3.685 2.298 4.168 -0.6016 0.1634 0.2670 9dop H64 1212 3.685 2.399 4.211 2.3861 -0.1802 1.3227 9dop H65 1213 3.595 2.290 4.106 -1.8528 0.9000 1.9011 9dop C35 1214 3.826 2.291 4.097 -0.2823 0.6125 -0.3197 9dop H66 1215 3.907 2.354 4.133 1.0185 -1.1427 0.0031 9dop C36 1216 3.855 2.208 3.990 0.1036 -0.6657 -0.3775 9dop H67 1217 3.955 2.207 3.948 -0.9851 -2.5777 -3.2458 9dop C37 1218 3.767 2.111 3.922 -0.4737 -0.0334 0.1852 9dop H68 1219 3.680 2.101 3.987 0.5838 -1.4113 1.4526 9dop H69 1220 3.821 2.016 3.921 -1.5310 -0.6498 0.2291 9dop C38 1221 3.732 2.166 3.785 0.2631 -0.1786 -0.2127 9dop H70 1222 3.825 2.174 3.729 0.0185 1.5104 -0.4104 9dop H71 1223 3.687 2.264 3.799 2.2069 0.6081 0.9569 9dop C39 1224 3.641 2.067 3.706 0.0843 0.8287 -0.4947 9dop H72 1225 3.554 2.046 3.768 1.0039 -2.4468 -0.0819 9dop H73 1226 3.692 1.970 3.702 -1.2792 0.0457 0.3703 9dop C40 1227 3.608 2.117 3.566 -0.0103 0.2362 -0.1754 9dop H74 1228 3.702 2.146 3.520 -0.4631 0.3710 -1.0355 9dop H75 1229 3.546 2.206 3.576 -1.2503 -0.4379 -1.5163 9dop C41 1230 3.530 2.009 3.487 0.1144 0.3490 -0.6088 9dop H76 1231 3.432 1.998 3.534 0.1493 0.4962 -0.5025 9dop H77 1232 3.580 1.912 3.493 -2.1763 -0.9396 -1.2347 9dop C42 1233 3.515 2.056 3.345 0.2226 -0.1409 -0.3802 9dop H78 1234 3.614 2.064 3.299 0.9323 -2.4362 0.6478 9dop H79 1235 3.472 2.157 3.348 1.8452 0.5791 1.2646 9dop C43 1236 3.427 1.962 3.262 0.4047 -0.7851 -0.3718 9dop H80 1237 3.336 1.938 3.316 -0.4295 2.7682 0.0424 9dop H81 1238 3.487 1.876 3.231 -0.1475 -1.1538 -0.4284 9dop C44 1239 3.383 2.039 3.134 0.2368 -0.2578 -0.2332 9dop H82 1240 3.340 2.136 3.157 -3.0775 -1.1344 -2.1143 9dop H83 1241 3.302 1.988 3.082 1.2598 -2.3012 0.0486 9dop H84 1242 3.477 2.044 3.078 1.1860 1.3312 1.3893 10dop C18 1243 0.295 1.618 3.014 -0.0138 -0.1830 0.2106 10dop H31 1244 0.390 1.671 3.022 0.3604 -0.7642 -0.3197 10dop H32 1245 0.215 1.693 3.012 2.8760 3.1459 0.9243 10dop H33 1246 0.288 1.568 2.917 1.5230 2.4100 -1.3561 10dop C17 1247 0.290 1.523 3.134 0.6744 -0.4485 -0.5207 10dop H29 1248 0.208 1.453 3.121 -1.2107 1.3338 1.0782 10dop H30 1249 0.383 1.467 3.151 1.2684 1.2668 2.7924 10dop C16 1250 0.239 1.602 3.259 -0.3954 0.2000 -0.9505 10dop H27 1251 0.297 1.694 3.273 1.6325 -1.0371 -0.8446 10dop H28 1252 0.135 1.634 3.252 -0.0878 2.4542 2.5032 10dop C15 1253 0.248 1.518 3.388 -0.5366 0.0669 -0.4351 10dop H25 1254 0.204 1.419 3.374 0.6169 -0.7077 1.1280 10dop H26 1255 0.352 1.498 3.414 -1.1897 -1.5810 1.2102 10dop C14 1256 0.177 1.583 3.509 -0.3087 0.0555 -0.0970 10dop H23 1257 0.203 1.689 3.516 1.2560 -0.3237 0.4708 10dop H24 1258 0.069 1.581 3.500 -0.4182 -1.1398 1.1193 10dop C13 1259 0.199 1.511 3.650 -0.0029 0.8412 0.4293 10dop H21 1260 0.145 1.416 3.645 -0.0542 0.9220 -1.2556 10dop H22 1261 0.305 1.494 3.670 0.4891 1.8960 -1.1078 10dop C12 1262 0.138 1.601 3.764 -0.5390 -0.0505 -0.3774 10dop H19 1263 0.220 1.662 3.802 -0.9934 -0.3565 1.1678 10dop H20 1264 0.061 1.675 3.740 -0.6339 0.3451 1.0564 10dop C11 1265 0.084 1.519 3.887 0.3799 -1.0530 -0.0515 10dop H17 1266 0.173 1.480 3.937 1.7648 2.9996 1.0618 10dop H18 1267 0.040 1.582 3.964 -0.2871 -0.8093 -0.6173 10dop C10 1268 -0.019 1.414 3.860 -0.2710 -0.4303 0.6044 10dop H16 1269 0.010 1.311 3.845 -1.3722 -0.5314 -1.1268 10dop C9 1270 -0.153 1.440 3.855 -0.0541 -0.0651 -0.0933 10dop H15 1271 -0.216 1.360 3.819 2.0355 -0.7871 -2.4591 10dop C8 1272 -0.215 1.575 3.879 -0.0143 -0.6214 -0.0935 10dop H13 1273 -0.150 1.656 3.845 1.0501 -0.1460 2.7660 10dop H14 1274 -0.309 1.583 3.824 -1.8990 2.8076 3.1390 10dop C7 1275 -0.251 1.595 4.029 0.0132 -0.2862 -0.5600 10dop H11 1276 -0.328 1.524 4.061 -0.6735 0.8323 0.3324 10dop H12 1277 -0.165 1.583 4.095 0.8884 -0.4517 -1.6947 10dop C6 1278 -0.307 1.737 4.066 -0.5709 -0.0406 -0.3388 10dop H9 1279 -0.244 1.815 4.022 -0.6030 -0.4247 -1.0915 10dop H10 1280 -0.405 1.747 4.018 0.6892 1.9881 -2.7030 10dop C5 1281 -0.325 1.751 4.217 -0.3203 0.3166 -0.0339 10dop H7 1282 -0.391 1.836 4.235 0.8794 1.4558 -0.9279 10dop H8 1283 -0.380 1.665 4.256 1.2397 -0.7042 0.0014 10dop C4 1284 -0.193 1.766 4.299 0.0378 0.4964 -0.0958 10dop H5 1285 -0.144 1.669 4.296 0.8232 0.9003 -0.7412 10dop H6 1286 -0.130 1.838 4.245 1.1398 -0.0954 0.3650 10dop C3 1287 -0.223 1.798 4.450 0.1396 0.0418 -0.1521 10dop H3 1288 -0.273 1.895 4.458 0.2995 0.2534 -1.5042 10dop H4 1289 -0.292 1.725 4.494 -2.0309 2.2555 0.3352 10dop C2 1290 -0.091 1.805 4.533 0.0966 -0.7402 0.0641 10dop H1 1291 -0.044 1.707 4.517 -1.2039 -1.0062 -2.9068 10dop H2 1292 -0.011 1.872 4.501 0.9525 -2.4590 -1.6005 10dop C1 1293 -0.103 1.850 4.678 0.3201 -0.3867 0.7985 10dop O1 1294 -0.195 1.926 4.710 -0.2316 -0.0767 -0.2418 10dop O7 1295 -0.010 1.814 4.768 0.3109 -0.2544 -0.4902 10dop C26 1296 -0.037 1.825 4.914 0.0640 -0.4243 -0.1035 10dop H50 1297 -0.047 1.929 4.947 0.1682 -0.3008 -0.4711 10dop H51 1298 -0.125 1.762 4.931 -1.4979 1.8710 0.8261 10dop C25 1299 0.087 1.756 4.978 0.9545 0.4068 -0.6261 10dop C24 1300 0.062 1.749 5.133 0.3324 -0.7995 0.5364 10dop O4 1301 0.016 1.882 5.180 -0.2527 0.7731 0.5422 10dop P1 1302 -0.001 1.903 5.337 -0.2005 0.3657 0.1807 10dop O2 1303 0.125 1.881 5.412 -0.0192 0.8614 -0.2036 10dop O3 1304 -0.049 2.038 5.363 -0.7262 -0.4036 0.6845 10dop O5 1305 -0.101 1.783 5.360 -0.0453 -0.0407 -0.4854 10dop C23 1306 -0.236 1.795 5.318 -0.0497 0.1028 0.1822 10dop C19 1307 -0.325 1.673 5.341 0.0801 -0.6540 0.2577 10dop N1 1308 -0.383 1.673 5.478 0.5630 -0.3289 0.5414 10dop C20 1309 -0.462 1.796 5.511 0.1353 -0.2534 0.5977 10dop H36 1310 -0.523 1.834 5.429 -0.9020 -1.5225 0.7451 10dop H37 1311 -0.388 1.866 5.549 0.9206 -0.8110 0.1078 10dop H38 1312 -0.513 1.756 5.599 0.7188 0.8951 1.4887 10dop C21 1313 -0.278 1.650 5.583 -0.0564 0.2884 -0.5281 10dop H39 1314 -0.223 1.559 5.560 0.0020 0.1512 0.1287 10dop H40 1315 -0.314 1.634 5.685 1.6819 2.6811 0.5529 10dop H41 1316 -0.214 1.739 5.580 -0.9498 0.9618 -0.0815 10dop C22 1317 -0.479 1.554 5.490 -0.3068 -0.6289 -0.0970 10dop H42 1318 -0.533 1.581 5.580 0.1801 -1.2676 0.4015 10dop H43 1319 -0.428 1.458 5.500 -0.6920 -1.0356 -1.6923 10dop H44 1320 -0.549 1.552 5.406 1.4619 -1.3050 -1.6396 10dop H34 1321 -0.403 1.676 5.265 1.7186 2.8644 -1.5316 10dop H35 1322 -0.252 1.594 5.323 0.5446 -0.7470 2.2390 10dop H45 1323 -0.285 1.888 5.347 1.4679 0.7597 0.7751 10dop H46 1324 -0.234 1.801 5.209 -1.6038 -0.3585 0.1006 10dop H47 1325 -0.013 1.674 5.161 0.1361 0.1407 2.7213 10dop H48 1326 0.160 1.725 5.176 1.3678 1.4269 -0.4127 10dop H49 1327 0.095 1.656 4.936 1.1783 1.2496 -2.6920 10dop O6 1328 0.218 1.818 4.941 0.4526 0.4320 -0.2258 10dop C27 1329 0.324 1.743 4.950 -0.3041 0.2393 -0.5636 10dop O8 1330 0.320 1.629 4.992 -0.4985 0.0618 0.0627 10dop C28 1331 0.453 1.808 4.916 0.1004 -0.2573 0.2439 10dop H52 1332 0.511 1.804 5.009 2.1344 -2.9687 -1.0076 10dop H53 1333 0.439 1.914 4.893 1.9011 -0.5308 -2.4672 10dop C29 1334 0.539 1.736 4.812 -0.3175 0.0165 -0.1366 10dop H54 1335 0.492 1.740 4.713 0.0443 0.4776 -0.2935 10dop H55 1336 0.553 1.632 4.842 0.9757 0.3238 0.3867 10dop C30 1337 0.677 1.809 4.804 -0.4994 -0.6751 0.4809 10dop H56 1338 0.738 1.795 4.893 0.8501 2.7617 0.2661 10dop H57 1339 0.652 1.914 4.784 2.3044 0.0286 0.2582 10dop C31 1340 0.764 1.764 4.677 0.1919 0.3694 -0.0327 10dop H58 1341 0.845 1.832 4.652 -0.2407 0.8872 -0.0207 10dop H59 1342 0.700 1.782 4.591 -0.8350 -1.8362 0.1936 10dop C32 1343 0.809 1.610 4.689 0.5545 0.6468 0.7017 10dop H60 1344 0.725 1.543 4.707 -0.4519 2.0344 1.3230 10dop H61 1345 0.880 1.602 4.771 -0.4877 0.5504 1.6217 10dop C33 1346 0.880 1.556 4.566 -0.1874 0.2024 -0.3991 10dop H62 1347 0.950 1.633 4.536 -1.3188 0.5959 -2.1830 10dop H63 1348 0.817 1.553 4.477 -1.0962 -0.2316 0.2360 10dop C34 1349 0.947 1.418 4.601 -0.3923 -1.2546 0.3664 10dop H64 1350 1.023 1.423 4.680 0.1464 -0.7914 -0.1705 10dop H65 1351 1.003 1.386 4.512 0.7660 -1.8700 1.2729 10dop C35 1352 0.845 1.318 4.642 -0.4280 0.0793 -0.0753 10dop H66 1353 0.839 1.312 4.751 -1.8362 0.1417 -0.1335 10dop C36 1354 0.765 1.246 4.570 0.3888 -0.0711 -0.3915 10dop H67 1355 0.700 1.171 4.614 0.3369 0.4292 0.3967 10dop C37 1356 0.744 1.276 4.424 0.5990 0.5497 0.1936 10dop H68 1357 0.814 1.345 4.377 0.0563 1.4931 0.7617 10dop H69 1358 0.638 1.297 4.411 -0.2515 -0.7645 3.7935 10dop C38 1359 0.760 1.146 4.344 0.6220 0.1832 -1.2167 10dop H70 1360 0.724 1.154 4.241 -0.1950 -3.4632 -1.3800 10dop H71 1361 0.695 1.066 4.381 -0.6489 1.4071 -0.7558 10dop C39 1362 0.905 1.096 4.345 -0.8293 0.6942 -0.6406 10dop H72 1363 0.931 1.054 4.443 0.2666 2.2379 -0.2258 10dop H73 1364 0.973 1.179 4.325 2.0526 -0.9334 1.6208 10dop C40 1365 0.930 0.988 4.247 -0.1920 -0.3029 0.5352 10dop H74 1366 0.892 1.015 4.148 1.1320 -1.4895 -0.3426 10dop H75 1367 0.883 0.899 4.288 1.7045 -0.5229 2.3863 10dop C41 1368 1.083 0.951 4.221 -0.4560 -0.3350 -0.0942 10dop H76 1369 1.138 0.932 4.313 -1.1374 -0.6350 0.2570 10dop H77 1370 1.126 1.044 4.184 0.7913 -0.5589 0.7303 10dop C42 1371 1.119 0.846 4.112 0.2213 -1.4859 -0.0176 10dop H78 1372 1.052 0.858 4.026 0.6270 1.6131 -0.0043 10dop H79 1373 1.108 0.747 4.158 1.3955 -0.9324 1.5254 10dop C43 1374 1.266 0.868 4.063 -0.4567 0.2359 0.6788 10dop H80 1375 1.334 0.891 4.145 -0.2170 0.5374 0.3996 10dop H81 1376 1.264 0.937 3.979 -0.7300 -1.5648 -0.8804 10dop C44 1377 1.318 0.731 4.008 -0.0414 -0.3915 -0.2136 10dop H82 1378 1.425 0.731 3.987 0.1036 1.5438 0.2891 10dop H83 1379 1.279 0.713 3.908 -1.7694 0.4618 0.2617 10dop H84 1380 1.305 0.648 4.078 -0.8176 -0.0841 0.0167 11dop C18 1381 0.597 1.934 3.122 -0.1125 0.2934 -0.5547 11dop H31 1382 0.636 2.007 3.052 0.1341 -1.2314 -2.0733 11dop H32 1383 0.549 1.993 3.200 -1.4976 0.9044 -1.8170 11dop H33 1384 0.519 1.874 3.074 -1.6681 2.1372 -0.4087 11dop C17 1385 0.699 1.833 3.184 0.0979 0.1779 -0.0011 11dop H29 1386 0.724 1.757 3.110 -2.7106 0.1017 -1.0133 11dop H30 1387 0.791 1.885 3.209 -0.0252 0.7324 -0.6995 11dop C16 1388 0.647 1.752 3.303 -0.1006 -0.5749 0.1887 11dop H27 1389 0.568 1.679 3.281 0.7454 -1.4428 -0.0379 11dop H28 1390 0.730 1.686 3.329 0.9448 0.2659 -0.8997 11dop C15 1391 0.611 1.841 3.426 0.0684 0.1895 0.7428 11dop H25 1392 0.682 1.924 3.433 2.5278 -1.6226 -0.9838 11dop H26 1393 0.516 1.892 3.408 -0.5783 0.3815 4.0605 11dop C14 1394 0.607 1.770 3.563 -0.1998 0.0385 0.8756 11dop H23 1395 0.504 1.737 3.581 0.1600 -1.7641 -0.1600 11dop H24 1396 0.672 1.682 3.565 -1.7983 -1.2286 -0.4292 11dop C13 1397 0.668 1.863 3.676 -0.3384 0.2585 -0.0843 11dop H21 1398 0.775 1.873 3.658 -0.2765 2.6443 1.0931 11dop H22 1399 0.616 1.959 3.668 -0.5384 0.4171 2.2688 11dop C12 1400 0.654 1.796 3.813 0.0558 0.0391 -0.4632 11dop H19 1401 0.549 1.771 3.824 -0.0841 0.9607 0.4978 11dop H20 1402 0.704 1.699 3.822 1.1360 0.7254 1.9671 11dop C11 1403 0.700 1.892 3.924 0.4434 0.0141 -0.2388 11dop H17 1404 0.806 1.912 3.907 0.3006 0.8030 -0.2487 11dop H18 1405 0.643 1.980 3.895 -0.8808 -1.8720 -4.0715 11dop C10 1406 0.656 1.846 4.064 -0.4278 -0.4669 0.3517 11dop H16 1407 0.547 1.846 4.065 -0.4595 1.2851 -0.3674 11dop C9 1408 0.733 1.817 4.166 0.0349 -0.0898 0.9620 11dop H15 1409 0.683 1.778 4.254 -1.8722 0.4769 0.1781 11dop C8 1410 0.881 1.849 4.173 0.0399 -0.2853 0.1643 11dop H13 1411 0.913 1.804 4.267 1.6452 -1.5169 -0.9081 11dop H14 1412 0.937 1.798 4.094 1.4141 2.0210 -0.4344 11dop C7 1413 0.908 2.001 4.164 0.2960 0.2235 0.3226 11dop H11 1414 0.960 2.016 4.069 -2.0644 -0.9335 -1.2398 11dop H12 1415 0.811 2.051 4.170 -1.0905 -2.2752 -0.0572 11dop C6 1416 1.014 2.049 4.270 0.0796 -0.2367 -0.0396 11dop H9 1417 0.989 2.022 4.372 1.8021 1.7638 1.0047 11dop H10 1418 1.116 2.014 4.249 1.3542 2.2578 1.4648 11dop C5 1419 1.018 2.204 4.281 1.0150 0.3518 0.2193 11dop H7 1420 1.025 2.239 4.178 -0.2074 -0.7000 -0.2487 11dop H8 1421 0.927 2.235 4.334 0.9819 -1.4564 1.2951 11dop C4 1422 1.142 2.252 4.364 0.1229 0.7513 -0.0308 11dop H5 1423 1.236 2.209 4.329 -0.5172 -0.7706 0.0432 11dop H6 1424 1.155 2.357 4.340 -0.6267 1.0116 0.6723 11dop C3 1425 1.118 2.235 4.517 -0.3427 -0.1519 -0.4070 11dop H3 1426 1.027 2.290 4.543 -0.8447 -1.0109 -0.3040 11dop H4 1427 1.109 2.129 4.545 1.9678 -0.0719 0.8073 11dop C2 1428 1.223 2.301 4.607 -0.5441 0.2410 -0.5205 11dop H1 1429 1.319 2.253 4.589 -0.6498 -1.5117 2.8915 11dop H2 1430 1.228 2.407 4.580 -0.3441 0.4256 0.2477 11dop C1 1431 1.197 2.262 4.750 1.4257 -0.9667 -0.3173 11dop O1 1432 1.182 2.160 4.808 0.2986 0.7387 0.2644 11dop O7 1433 1.168 2.379 4.808 0.3152 0.0910 0.2375 11dop C26 1434 1.128 2.382 4.945 -1.1818 -0.0999 -1.0533 11dop H50 1435 1.073 2.473 4.969 -1.2866 -0.6523 1.0200 11dop H51 1436 1.065 2.298 4.976 -0.2125 -0.3687 0.2828 11dop C25 1437 1.250 2.369 5.045 0.0829 -0.1758 0.3989 11dop C24 1438 1.209 2.362 5.192 -0.1178 0.0230 -0.7184 11dop O4 1439 1.108 2.466 5.216 -0.1155 0.4716 0.3576 11dop P1 1440 1.029 2.476 5.354 0.0078 -0.2302 0.3209 11dop O2 1441 0.880 2.487 5.346 0.1990 0.3144 0.9718 11dop O3 1442 1.019 2.342 5.417 -0.1397 -0.4287 0.3979 11dop O5 1443 1.101 2.586 5.451 0.3353 -0.4215 -0.5262 11dop C23 1444 1.091 2.553 5.589 -0.1748 -0.1861 -0.5307 11dop C19 1445 1.201 2.445 5.615 0.5894 0.1839 0.3560 11dop N1 1446 1.233 2.435 5.759 -0.6881 0.5616 -0.5317 11dop C20 1447 1.104 2.386 5.834 0.0558 -1.1138 -0.7856 11dop H36 1448 1.123 2.332 5.927 -0.1727 0.2325 0.0725 11dop H37 1449 1.058 2.324 5.756 1.2552 -2.3621 -0.5503 11dop H38 1450 1.038 2.471 5.849 0.1180 -1.2525 0.3290 11dop C21 1451 1.304 2.562 5.810 0.4271 0.4606 -0.0215 11dop H39 1452 1.352 2.536 5.904 -4.4222 -3.1834 1.8823 11dop H40 1453 1.223 2.631 5.835 0.6920 0.4289 0.9489 11dop H41 1454 1.362 2.603 5.727 1.0546 1.6632 0.9713 11dop C22 1455 1.343 2.331 5.776 0.4230 -0.7287 0.2799 11dop H42 1456 1.319 2.244 5.715 -2.5530 -1.1756 1.9257 11dop H43 1457 1.347 2.292 5.877 1.6496 0.0581 0.5689 11dop H44 1458 1.441 2.367 5.742 -0.1171 0.9801 0.4401 11dop H34 1459 1.160 2.352 5.575 1.8613 -0.7348 1.0836 11dop H35 1460 1.296 2.465 5.565 1.6158 -0.8060 1.7998 11dop H45 1461 1.117 2.641 5.648 -1.2217 -1.3274 1.7369 11dop H46 1462 0.988 2.522 5.611 0.4115 -0.1609 2.7621 11dop H47 1463 1.176 2.259 5.203 -2.4794 0.4069 -3.1903 11dop H48 1464 1.285 2.384 5.268 -1.6623 -1.6420 1.4248 11dop H49 1465 1.308 2.278 5.030 0.3491 -0.2564 1.7791 11dop O6 1466 1.332 2.491 5.017 -0.6804 -0.2211 -0.2232 11dop C27 1467 1.449 2.475 4.948 0.3288 0.2862 -0.2310 11dop O8 1468 1.491 2.366 4.913 -0.4031 -0.2079 0.4449 11dop C28 1469 1.519 2.609 4.918 -0.5038 0.5192 -0.0119 11dop H52 1470 1.628 2.609 4.922 -0.4236 1.1686 -1.7934 11dop H53 1471 1.497 2.679 4.999 0.0591 0.0676 0.5419 11dop C29 1472 1.477 2.655 4.776 1.1886 0.1245 0.3955 11dop H54 1473 1.501 2.569 4.713 2.4756 0.4053 0.4818 11dop H55 1474 1.543 2.738 4.751 0.5775 -0.0821 -2.0964 11dop C30 1475 1.328 2.702 4.773 0.1208 -0.0530 -0.1047 11dop H56 1476 1.328 2.779 4.850 0.9955 1.9280 -1.9782 11dop H57 1477 1.263 2.617 4.799 0.7358 -0.3983 0.3173 11dop C31 1478 1.285 2.769 4.648 1.2323 0.3836 -0.4048 11dop H58 1479 1.257 2.684 4.585 3.7529 -0.3076 -0.7260 11dop H59 1480 1.371 2.825 4.609 0.1590 1.8446 -0.7367 11dop C32 1481 1.157 2.857 4.677 -0.0941 -0.5467 -0.1254 11dop H60 1482 1.173 2.928 4.759 -1.0375 0.3134 -0.6616 11dop H61 1483 1.082 2.782 4.705 0.8655 -1.3829 0.2553 11dop C33 1484 1.120 2.939 4.547 -0.3177 -0.1140 -0.4334 11dop H62 1485 1.104 2.877 4.459 0.1535 -1.5014 0.4165 11dop H63 1486 1.205 3.003 4.520 -1.5472 2.6122 1.6701 11dop C34 1487 0.994 3.012 4.566 0.3582 0.2376 0.6092 11dop H64 1488 0.997 3.068 4.660 -1.9626 -0.3906 1.1253 11dop H65 1489 0.922 2.932 4.584 0.7223 0.0819 1.3764 11dop C35 1490 0.954 3.080 4.436 -0.8934 -0.8748 0.3593 11dop H66 1491 0.883 3.033 4.368 -0.5334 -0.9651 0.0424 11dop C36 1492 1.006 3.194 4.391 0.3468 0.5549 0.3281 11dop H67 1493 0.961 3.246 4.306 -1.1312 -0.3562 0.5295 11dop C37 1494 1.121 3.275 4.457 -0.0957 0.0085 0.2549 11dop H68 1495 1.170 3.336 4.380 -1.6389 0.4091 -0.4449 11dop H69 1496 1.194 3.203 4.494 -2.3435 -2.6684 -0.2241 11dop C38 1497 1.071 3.357 4.574 -0.0648 0.0782 0.4392 11dop H70 1498 1.151 3.399 4.635 0.3372 2.4883 -1.5805 11dop H71 1499 1.021 3.277 4.629 -0.0674 -0.8807 -0.9198 11dop C39 1500 0.986 3.475 4.531 0.2525 -0.5149 0.0861 11dop H72 1501 0.905 3.448 4.463 -0.3511 1.4030 -0.0038 11dop H73 1502 1.045 3.538 4.465 1.6456 -1.6173 0.2322 11dop C40 1503 0.927 3.541 4.651 0.1204 -0.3179 0.6797 11dop H74 1504 0.867 3.465 4.701 0.1326 -1.4204 -0.8934 11dop H75 1505 0.850 3.607 4.610 0.2492 -0.1032 0.7825 11dop C41 1506 1.018 3.632 4.738 0.1203 0.7187 -0.0029 11dop H76 1507 1.083 3.696 4.677 -1.2831 0.7256 -1.5671 11dop H77 1508 1.088 3.575 4.799 -0.2127 0.4932 0.1700 11dop C42 1509 0.932 3.731 4.830 -0.9372 0.5336 -0.2270 11dop H78 1510 0.855 3.681 4.890 -1.3381 2.1287 0.6573 11dop H79 1511 0.884 3.799 4.760 0.2276 1.3685 -0.2410 11dop C43 1512 1.020 3.806 4.936 0.5829 0.9458 0.4759 11dop H80 1513 1.116 3.849 4.905 2.1211 -2.1958 0.5176 11dop H81 1514 1.031 3.742 5.023 -1.5923 1.0531 0.8872 11dop C44 1515 0.937 3.923 4.980 0.0893 -0.9640 -0.2906 11dop H82 1516 0.836 3.899 5.014 0.8427 -2.5007 0.9997 11dop H83 1517 0.932 3.998 4.901 -4.3924 0.0280 0.6683 11dop H84 1518 0.987 3.978 5.060 1.2158 -0.4505 -1.3132 12dop C18 1519 2.458 2.986 3.869 -0.0752 -0.3322 0.6530 12dop H31 1520 2.532 2.908 3.889 -0.4297 -1.1086 -0.8940 12dop H32 1521 2.411 2.956 3.776 -1.9479 -0.4739 1.5872 12dop H33 1522 2.390 2.988 3.955 0.2785 1.1597 0.9246 12dop C17 1523 2.545 3.116 3.868 0.7368 0.6762 0.2213 12dop H29 1524 2.621 3.093 3.792 -0.4921 -5.4610 0.3469 12dop H30 1525 2.488 3.202 3.834 0.5639 1.1259 1.6110 12dop C16 1526 2.609 3.146 4.005 -0.2565 0.2638 -0.7262 12dop H27 1527 2.528 3.146 4.079 -0.5181 -2.8422 -0.9012 12dop H28 1528 2.684 3.068 4.017 -3.0532 -2.7980 -1.7674 12dop C15 1529 2.677 3.283 3.994 -0.2084 0.2303 -0.1848 12dop H25 1530 2.730 3.296 3.899 -0.1135 -0.8638 -0.2975 12dop H26 1531 2.602 3.362 4.004 0.3409 0.7638 -0.2370 12dop C14 1532 2.775 3.303 4.108 -0.1519 -0.2899 0.1988 12dop H23 1533 2.714 3.302 4.199 -1.2046 -1.9974 -0.4823 12dop H24 1534 2.854 3.228 4.116 -1.2276 -2.1784 -4.0705 12dop C13 1535 2.830 3.447 4.121 0.3129 0.5496 -0.2360 12dop H21 1536 2.899 3.467 4.039 3.9539 -1.8198 2.0034 12dop H22 1537 2.746 3.516 4.118 0.2376 0.5074 0.6838 12dop C12 1538 2.918 3.454 4.255 -0.1380 -0.4585 -0.9940 12dop H19 1539 2.886 3.377 4.325 1.0356 0.8105 1.0617 12dop H20 1540 3.023 3.433 4.232 0.2004 2.2793 -2.3532 12dop C11 1541 2.914 3.597 4.322 -0.5220 0.0292 0.1092 12dop H17 1542 2.807 3.612 4.336 -0.7637 -0.5836 -0.9301 12dop H18 1543 2.981 3.586 4.407 1.2678 -0.3152 -1.2712 12dop C10 1544 2.967 3.704 4.223 0.2074 0.1273 0.2129 12dop H16 1545 3.068 3.690 4.183 0.6021 0.1544 1.1778 12dop C9 1546 2.897 3.811 4.177 -0.1322 0.0900 0.5190 12dop H15 1547 2.952 3.882 4.116 1.5838 -1.4718 0.1750 12dop C8 1548 2.746 3.841 4.210 0.5405 -0.0718 -0.1924 12dop H13 1549 2.703 3.899 4.129 1.6998 0.9936 -0.0877 12dop H14 1550 2.686 3.750 4.209 -2.0198 1.5357 -2.1868 12dop C7 1551 2.730 3.917 4.339 -0.4508 -0.5617 0.0529 12dop H11 1552 2.628 3.951 4.360 0.3706 0.8587 2.1565 12dop H12 1553 2.735 3.842 4.418 -1.9000 -1.6038 -0.8028 12dop C6 1554 2.819 4.046 4.348 -0.0113 0.0091 -0.4516 12dop H9 1555 2.925 4.033 4.328 0.3574 2.0857 -0.0799 12dop H10 1556 2.789 4.114 4.268 3.7459 -0.5093 -2.4874 12dop C5 1557 2.801 4.112 4.487 -0.2646 0.3951 -0.7303 12dop H7 1558 2.836 4.051 4.570 3.2703 -1.3404 -3.2308 12dop H8 1559 2.876 4.191 4.485 0.3061 -0.1566 -1.7295 12dop C4 1560 2.659 4.160 4.510 -0.3295 0.0880 0.7682 12dop H5 1561 2.636 4.233 4.433 -1.1996 -2.4915 -1.5788 12dop H6 1562 2.585 4.080 4.500 0.1094 -0.2203 0.0036 12dop C3 1563 2.638 4.216 4.654 0.1750 0.5672 -0.3431 12dop H3 1564 2.675 4.156 4.738 -0.2068 2.2135 1.0614 12dop H4 1565 2.687 4.313 4.663 -2.1617 1.7684 0.2923 12dop C2 1566 2.486 4.231 4.687 -0.9683 0.5670 0.6144 12dop H1 1567 2.437 4.288 4.607 1.4710 -1.1597 -2.3475 12dop H2 1568 2.442 4.131 4.696 3.9347 -1.6839 3.5229 12dop C1 1569 2.481 4.308 4.818 0.0504 -0.2794 -0.3030 12dop O1 1570 2.472 4.255 4.929 0.0423 0.9861 0.5198 12dop O7 1571 2.501 4.441 4.803 0.3189 -0.7031 -0.4621 12dop C26 1572 2.529 4.522 4.924 0.4114 -0.3119 0.4592 12dop H50 1573 2.512 4.628 4.901 -1.4696 -0.2623 1.8477 12dop H51 1574 2.472 4.487 5.010 0.5422 -1.9877 -0.0992 12dop C25 1575 2.677 4.503 4.962 -0.4362 -0.5655 -0.4008 12dop C24 1576 2.713 4.555 5.110 1.4457 -0.7887 0.7603 12dop O4 1577 2.847 4.538 5.127 0.1855 -0.7784 0.3240 12dop P1 1578 2.901 4.532 5.274 -0.1950 -0.5369 0.1945 12dop O2 1579 2.857 4.414 5.347 -0.4865 0.6919 -0.1731 12dop O3 1580 3.047 4.520 5.273 0.0010 -0.2761 0.0877 12dop O5 1581 2.852 4.666 5.330 -0.2929 0.5217 -0.2604 12dop C23 1582 2.935 4.784 5.336 -0.5870 -0.8664 -0.3479 12dop C19 1583 2.857 4.899 5.388 -0.1255 0.1578 0.1166 12dop N1 1584 2.875 4.913 5.540 -0.0299 0.5603 0.7296 12dop C20 1585 2.842 4.792 5.623 0.5853 0.3893 -0.2983 12dop H36 1586 2.750 4.754 5.579 1.6727 1.5605 -3.8972 12dop H37 1587 2.849 4.801 5.732 0.2902 -2.1412 0.0072 12dop H38 1588 2.912 4.713 5.595 -0.0424 -0.1292 -0.4284 12dop C21 1589 2.791 5.020 5.594 -0.1180 0.6497 -0.0324 12dop H39 1590 2.828 5.042 5.694 1.7643 0.4087 -0.6242 12dop H40 1591 2.689 4.984 5.602 0.8146 -1.9205 1.5414 12dop H41 1592 2.786 5.101 5.521 1.4899 -1.9448 -3.3090 12dop C22 1593 3.013 4.955 5.576 0.3883 0.3455 -0.1502 12dop H42 1594 3.028 5.055 5.537 -1.4439 -0.0315 -1.9753 12dop H43 1595 3.077 4.884 5.523 -1.0841 -1.4958 0.4287 12dop H44 1596 3.030 4.954 5.684 0.7066 -0.1042 -0.1948 12dop H34 1597 2.883 4.992 5.336 -2.7579 0.7894 -0.2320 12dop H35 1598 2.753 4.877 5.362 -0.0437 -0.2782 0.1576 12dop H45 1599 2.975 4.822 5.241 -0.0986 0.2782 0.2985 12dop H46 1600 3.019 4.766 5.403 -1.3207 1.3690 1.2977 12dop H47 1601 2.685 4.660 5.112 3.9786 -0.0045 4.2286 12dop H48 1602 2.654 4.514 5.192 -0.0460 0.6235 0.4473 12dop H49 1603 2.721 4.404 4.954 -0.3887 -0.7937 1.9491 12dop O6 1604 2.758 4.594 4.878 0.4265 -0.0045 -0.5457 12dop C27 1605 2.866 4.543 4.812 -0.0281 -0.0257 -0.2458 12dop O8 1606 2.891 4.429 4.797 -0.0252 0.4957 -0.3922 12dop C28 1607 2.944 4.652 4.738 -0.3018 -1.2712 -0.1500 12dop H52 1608 2.877 4.725 4.693 -0.6336 -2.1651 -1.1568 12dop H53 1609 3.003 4.616 4.654 -1.1191 1.4429 -2.0068 12dop C29 1610 3.041 4.716 4.846 -0.3848 0.0596 -0.6433 12dop H54 1611 3.111 4.649 4.895 -0.3006 1.3764 1.1373 12dop H55 1612 2.987 4.753 4.934 -1.4851 -2.2850 -0.2494 12dop C30 1613 3.112 4.833 4.777 -0.1719 -0.9480 -0.4845 12dop H56 1614 3.140 4.905 4.854 -1.7049 -0.3397 -0.4594 12dop H57 1615 3.041 4.886 4.712 -1.4415 0.8914 2.2032 12dop C31 1616 3.233 4.811 4.685 -0.1596 0.0236 -0.3040 12dop H58 1617 3.201 4.773 4.587 -0.0643 2.3813 -1.3311 12dop H59 1618 3.307 4.752 4.738 -0.6695 -0.3736 -0.0207 12dop C32 1619 3.311 4.944 4.652 -0.9174 0.2604 0.3171 12dop H60 1620 3.360 4.997 4.734 0.5870 1.1942 -1.1144 12dop H61 1621 3.240 5.015 4.611 0.5456 2.0065 0.7031 12dop C33 1622 3.430 4.929 4.547 0.1581 0.3085 0.9229 12dop H62 1623 3.392 4.864 4.469 -1.7401 -0.4787 2.4292 12dop H63 1624 3.502 4.864 4.596 -0.7775 -1.7781 -0.3424 12dop C34 1625 3.487 5.058 4.485 0.3642 0.1016 0.3016 12dop H64 1626 3.413 5.102 4.418 0.1440 0.4601 0.7770 12dop H65 1627 3.567 5.035 4.414 -0.6617 -0.6189 -0.6466 12dop C35 1628 3.518 5.172 4.580 -0.1074 -0.3572 0.2909 12dop H66 1629 3.433 5.235 4.607 0.5363 0.6411 0.0308 12dop C36 1630 3.631 5.201 4.651 0.5248 0.8922 0.0646 12dop H67 1631 3.620 5.285 4.719 -1.9140 0.3240 0.4868 12dop C37 1632 3.760 5.132 4.638 -0.3480 -0.7839 0.1276 12dop H68 1633 3.756 5.044 4.574 -0.3633 -0.1073 -0.8268 12dop H69 1634 3.793 5.096 4.736 0.6375 1.7200 0.8156 12dop C38 1635 3.872 5.225 4.581 -0.4191 0.0119 0.5558 12dop H70 1636 3.964 5.166 4.579 -0.1932 0.3548 0.8306 12dop H71 1637 3.894 5.312 4.643 -1.1050 -0.4394 1.4615 12dop C39 1638 3.846 5.264 4.433 0.2471 0.1850 0.2227 12dop H72 1639 3.752 5.320 4.440 0.2382 0.1028 0.8211 12dop H73 1640 3.829 5.172 4.376 0.2501 -0.0868 0.6545 12dop C40 1641 3.969 5.348 4.373 -0.0545 0.1445 -0.6084 12dop H74 1642 4.058 5.286 4.390 -0.3338 -0.1805 -0.3450 12dop H75 1643 3.986 5.438 4.431 1.1296 0.4230 -1.3499 12dop C41 1644 3.972 5.368 4.223 0.0448 -0.0782 -0.1214 12dop H76 1645 3.962 5.267 4.183 0.2675 -0.9370 1.8687 12dop H77 1646 4.067 5.416 4.201 -0.6132 0.6962 -1.3392 12dop C42 1647 3.851 5.456 4.182 -0.2637 0.1185 -0.5529 12dop H78 1648 3.756 5.421 4.225 0.4311 -2.8803 -1.2636 12dop H79 1649 3.837 5.454 4.074 -2.5394 -1.5144 -0.3252 12dop C43 1650 3.877 5.594 4.224 0.4445 0.3920 -0.1180 12dop H80 1651 3.942 5.649 4.156 -1.7769 1.0176 -1.8501 12dop H81 1652 3.932 5.587 4.318 -3.1514 -1.1446 2.0869 12dop C44 1653 3.754 5.680 4.241 0.4413 -0.5360 -0.0205 12dop H82 1654 3.717 5.709 4.143 0.7764 0.6650 0.1836 12dop H83 1655 3.769 5.776 4.291 -1.9032 1.4968 -2.8822 12dop H84 1656 3.675 5.621 4.288 0.3958 -0.0758 0.4969 13dop C18 1657 0.664 3.054 3.573 0.5631 -0.5870 0.0348 13dop H31 1658 0.663 2.951 3.538 3.4661 -0.2245 -1.4220 13dop H32 1659 0.717 3.109 3.495 -2.4571 1.4631 -0.7286 13dop H33 1660 0.567 3.101 3.586 0.7122 0.0788 -1.1468 13dop C17 1661 0.750 3.061 3.700 -0.0552 0.5989 -0.2911 13dop H29 1662 0.746 2.979 3.772 -2.6408 0.6582 -0.2881 13dop H30 1663 0.855 3.072 3.671 -0.2711 0.0430 -1.3272 13dop C16 1664 0.719 3.185 3.788 0.2743 -0.1719 -0.0920 13dop H27 1665 0.716 3.277 3.730 0.3231 0.4450 0.8720 13dop H28 1666 0.616 3.165 3.819 -0.2271 2.2906 0.0408 13dop C15 1667 0.801 3.208 3.918 -0.0648 0.0682 0.1050 13dop H25 1668 0.751 3.272 3.991 1.2337 1.2344 0.0179 13dop H26 1669 0.803 3.114 3.973 2.2978 -0.4913 -0.8078 13dop C14 1670 0.940 3.254 3.889 -0.4386 0.2006 -0.1020 13dop H23 1671 0.984 3.169 3.837 0.8711 0.8771 -0.1221 13dop H24 1672 0.937 3.351 3.840 -0.3956 0.6924 0.8572 13dop C13 1673 1.022 3.270 4.020 -0.5826 0.2894 -0.9332 13dop H21 1674 0.974 3.328 4.098 0.2883 2.4527 -1.9162 13dop H22 1675 1.043 3.170 4.057 -0.0342 0.5002 -0.6764 13dop C12 1676 1.153 3.351 3.999 -0.6701 0.4100 -0.8466 13dop H19 1677 1.177 3.353 3.893 -0.0237 0.1949 -0.7145 13dop H20 1678 1.133 3.455 4.024 -1.7076 -0.3085 1.6470 13dop C11 1679 1.277 3.326 4.081 -0.3128 -0.0182 1.2391 13dop H17 1680 1.262 3.359 4.185 0.6794 3.8048 0.3495 13dop H18 1681 1.287 3.218 4.092 -1.8817 -0.5841 -1.8184 13dop C10 1682 1.399 3.386 4.016 -0.7682 0.6088 0.7570 13dop H16 1683 1.393 3.406 3.909 -2.2017 0.3055 0.7679 13dop C9 1684 1.510 3.410 4.089 -0.0391 -0.0936 -0.7296 13dop H15 1685 1.601 3.450 4.046 -0.3911 0.4485 -0.9658 13dop C8 1686 1.527 3.392 4.241 -0.2765 -0.3136 0.6404 13dop H13 1687 1.483 3.295 4.264 2.5586 -1.4029 1.9560 13dop H14 1688 1.632 3.379 4.270 -1.1629 -0.8303 3.9289 13dop C7 1689 1.469 3.509 4.332 0.2294 -0.2857 0.0021 13dop H11 1690 1.534 3.596 4.318 1.5622 -1.4609 -1.3766 13dop H12 1691 1.369 3.536 4.299 -0.0424 -0.1911 0.8807 13dop C6 1692 1.477 3.468 4.487 -0.9983 -0.3251 -0.0861 13dop H9 1693 1.412 3.381 4.503 0.3161 -1.3540 -0.1161 13dop H10 1694 1.574 3.423 4.510 -0.8606 0.3951 0.7999 13dop C5 1695 1.436 3.588 4.573 0.0865 -0.2389 -0.3235 13dop H7 1696 1.518 3.659 4.566 -0.7982 0.8103 -0.2742 13dop H8 1697 1.350 3.644 4.537 1.5643 1.3032 -1.6012 13dop C4 1698 1.415 3.563 4.728 0.2229 -0.5000 0.1948 13dop H5 1699 1.321 3.509 4.732 -1.0060 1.4284 -0.9735 13dop H6 1700 1.490 3.496 4.770 0.2624 -0.9723 -0.6108 13dop C3 1701 1.408 3.683 4.814 0.1820 -0.2285 -0.9534 13dop H3 1702 1.503 3.736 4.801 -1.7589 3.9960 0.3307 13dop H4 1703 1.330 3.754 4.786 -1.2941 -0.1986 2.6612 13dop C2 1704 1.389 3.658 4.966 -0.4344 0.2447 0.4935 13dop H1 1705 1.406 3.754 5.015 0.6117 -0.2847 1.1914 13dop H2 1706 1.291 3.627 5.003 -0.2874 0.0619 0.7281 13dop C1 1707 1.481 3.550 5.016 -0.6598 0.3047 0.8810 13dop O1 1708 1.452 3.431 5.007 -0.5590 -0.2055 -0.0622 13dop O7 1709 1.607 3.595 5.033 0.2485 0.7250 -0.3438 13dop C26 1710 1.705 3.489 5.064 -0.7948 -1.0563 0.2456 13dop H50 1711 1.699 3.478 5.173 0.8509 -2.0887 0.2599 13dop H51 1712 1.681 3.393 5.019 1.4970 -1.4619 -0.2272 13dop C25 1713 1.846 3.545 5.025 -0.2775 -0.3771 -0.0908 13dop C24 1714 1.895 3.674 5.090 -0.1802 0.8376 0.8628 13dop O4 1715 2.026 3.658 5.143 -1.0198 -0.3389 -0.3433 13dop P1 1716 2.084 3.743 5.275 -0.2031 0.4803 -0.0553 13dop O2 1717 2.058 3.883 5.255 0.6608 0.4493 -0.4625 13dop O3 1718 2.007 3.705 5.398 -0.5120 -0.0949 -0.1600 13dop O5 1719 2.231 3.685 5.281 -0.6343 0.3039 0.3099 13dop C23 1720 2.343 3.777 5.295 -0.2266 -0.3928 0.0617 13dop C19 1721 2.476 3.701 5.277 -0.8774 -0.1550 -0.2382 13dop N1 1722 2.601 3.784 5.296 -0.5175 -0.3097 -0.4718 13dop C20 1723 2.722 3.696 5.285 1.0707 -0.5479 -0.7360 13dop H36 1724 2.813 3.756 5.291 0.2493 0.5981 2.2371 13dop H37 1725 2.724 3.652 5.185 2.0264 -2.5285 0.1166 13dop H38 1726 2.729 3.630 5.371 4.3443 -0.2478 -0.6206 13dop C21 1727 2.604 3.834 5.434 -0.0678 -0.1837 -0.4103 13dop H39 1728 2.512 3.884 5.465 1.1567 2.2154 -0.4592 13dop H40 1729 2.687 3.904 5.437 1.2199 -1.6699 0.6824 13dop H41 1730 2.628 3.753 5.503 1.9726 0.7446 0.0310 13dop C22 1731 2.606 3.888 5.188 -0.2789 -0.6689 -0.3762 13dop H42 1732 2.602 3.831 5.095 -0.1539 -0.9137 -0.2356 13dop H43 1733 2.696 3.949 5.200 -0.0762 -0.8509 -0.9265 13dop H44 1734 2.528 3.962 5.207 0.2540 -0.2609 0.2687 13dop H34 1735 2.496 3.620 5.348 1.9548 0.8787 0.2882 13dop H35 1736 2.489 3.661 5.176 0.5516 0.5454 -0.3560 13dop H45 1737 2.337 3.851 5.214 4.0237 2.5195 2.0268 13dop H46 1738 2.334 3.824 5.393 0.7277 0.9167 -0.4430 13dop H47 1739 1.894 3.754 5.016 -2.5278 -0.0324 -0.1688 13dop H48 1740 1.824 3.690 5.171 -1.6443 1.1944 -0.4313 13dop H49 1741 1.918 3.468 5.054 -0.6276 -0.2475 1.1668 13dop O6 1742 1.856 3.571 4.879 -0.0610 -0.0733 -0.0346 13dop C27 1743 1.872 3.466 4.796 -0.3791 0.2782 -0.1199 13dop O8 1744 1.877 3.349 4.831 0.2387 0.2737 -0.3216 13dop C28 1745 1.869 3.517 4.652 -0.2759 0.2240 0.1855 13dop H52 1746 1.918 3.614 4.646 0.0091 0.1140 0.6609 13dop H53 1747 1.767 3.532 4.617 -0.3872 -0.9472 -0.0534 13dop C29 1748 1.945 3.426 4.554 -0.6812 0.3856 -0.5426 13dop H54 1749 1.918 3.322 4.572 0.8033 -0.2012 -1.5297 13dop H55 1750 2.052 3.448 4.556 -0.6052 -0.0552 1.0059 13dop C30 1751 1.904 3.447 4.412 -0.4490 0.1946 -0.1845 13dop H56 1752 1.913 3.552 4.383 1.2026 0.6635 1.8098 13dop H57 1753 1.802 3.409 4.405 -1.1892 1.9063 0.6423 13dop C31 1754 1.987 3.362 4.310 0.4011 -0.6475 -0.6773 13dop H58 1755 1.985 3.256 4.338 -1.0576 -0.1243 1.4629 13dop H59 1756 2.089 3.401 4.319 -0.2998 0.9085 1.2782 13dop C32 1757 1.949 3.390 4.163 -0.7519 0.6348 -0.9241 13dop H60 1758 1.917 3.493 4.150 -0.2053 0.6838 -1.9507 13dop H61 1759 1.853 3.341 4.142 0.0979 -0.8954 -1.3855 13dop C33 1760 2.058 3.352 4.057 -0.3756 -0.4237 0.5119 13dop H62 1761 2.079 3.245 4.058 1.7066 -0.3437 -4.7112 13dop H63 1762 2.152 3.402 4.079 0.7412 -2.8946 1.7998 13dop C34 1763 2.018 3.383 3.912 0.0198 -1.0083 0.5472 13dop H64 1764 1.977 3.483 3.895 0.3309 -0.7449 1.3013 13dop H65 1765 1.938 3.315 3.883 0.4822 -1.7413 0.9686 13dop C35 1766 2.137 3.357 3.826 0.0978 -0.0693 -0.1892 13dop H66 1767 2.206 3.440 3.813 -1.8127 1.4734 -1.0376 13dop C36 1768 2.182 3.237 3.789 -0.5480 -0.2484 0.8367 13dop H67 1769 2.273 3.232 3.730 -0.0364 -0.3283 1.6062 13dop C37 1770 2.108 3.107 3.808 -0.4845 -0.2604 0.1161 13dop H68 1771 2.095 3.099 3.916 -0.4702 -0.1193 0.1314 13dop H69 1772 2.170 3.017 3.799 -0.2801 -0.0609 -0.5167 13dop C38 1773 1.980 3.085 3.723 0.5862 0.0118 0.2187 13dop H70 1774 1.915 3.169 3.750 1.8068 1.0196 0.0774 13dop H71 1775 1.938 2.985 3.740 -0.0984 0.3121 0.3310 13dop C39 1776 2.005 3.081 3.572 -0.4647 -0.3003 -0.4295 13dop H72 1777 2.028 3.177 3.524 -1.4358 -0.6533 -1.6325 13dop H73 1778 1.913 3.057 3.519 -2.9543 2.4771 2.1886 13dop C40 1779 2.117 2.980 3.539 -0.1273 -0.1674 -0.2031 13dop H74 1780 2.096 2.886 3.589 -1.6454 0.7042 0.8864 13dop H75 1781 2.210 3.027 3.571 -0.5352 1.2115 -0.9340 13dop C41 1782 2.118 2.954 3.382 0.2000 0.1179 -0.0136 13dop H76 1783 2.118 3.050 3.329 1.1622 -0.5717 -1.3098 13dop H77 1784 2.030 2.894 3.358 0.5862 -0.1117 -0.8911 13dop C42 1785 2.239 2.883 3.324 -0.1341 0.1909 -0.2167 13dop H78 1786 2.322 2.951 3.348 1.1265 -1.2068 -0.4840 13dop H79 1787 2.237 2.875 3.215 -0.9233 -2.8067 -0.0484 13dop C43 1788 2.261 2.750 3.390 0.1707 -0.5436 -0.0162 13dop H80 1789 2.176 2.685 3.368 -1.2431 1.3545 -0.4169 13dop H81 1790 2.269 2.762 3.499 -0.1233 1.3022 -0.1634 13dop C44 1791 2.397 2.691 3.348 -0.3177 -0.3394 0.0252 13dop H82 1792 2.400 2.587 3.381 1.9799 -1.0426 -2.0624 13dop H83 1793 2.484 2.740 3.391 1.2649 -2.0846 -0.9898 13dop H84 1794 2.422 2.687 3.242 0.9266 -1.4154 0.3221 14dop C18 1795 3.308 2.408 2.931 0.0050 0.4238 0.1484 14dop H31 1796 3.289 2.301 2.944 1.5268 0.1978 0.6562 14dop H32 1797 3.414 2.431 2.944 -0.1278 0.2985 1.5590 14dop H33 1798 3.283 2.413 2.824 0.1155 -0.5741 0.0614 14dop C17 1799 3.212 2.500 3.019 -0.4642 0.0277 -0.6460 14dop H29 1800 3.220 2.601 2.978 -0.3101 -0.3233 -1.4812 14dop H30 1801 3.109 2.473 2.996 -1.1390 1.8187 0.0876 14dop C16 1802 3.246 2.481 3.166 0.1730 0.4263 -0.1594 14dop H27 1803 3.249 2.372 3.178 0.0753 0.3647 -0.6732 14dop H28 1804 3.341 2.532 3.183 -1.2215 2.8514 0.7752 14dop C15 1805 3.137 2.546 3.245 0.1806 0.0623 -0.5403 14dop H25 1806 3.141 2.653 3.222 1.5643 -0.0390 -0.8824 14dop H26 1807 3.040 2.503 3.221 0.2240 -1.2932 1.5327 14dop C14 1808 3.158 2.531 3.395 0.0588 -0.5804 -0.1618 14dop H23 1809 3.063 2.551 3.446 1.5593 1.3866 2.0894 14dop H24 1810 3.185 2.426 3.409 -2.5319 -1.2867 0.0687 14dop C13 1811 3.280 2.625 3.438 -0.5009 -0.5177 0.0361 14dop H21 1812 3.365 2.605 3.372 1.1472 -2.6399 2.6332 14dop H22 1813 3.247 2.726 3.412 -0.2117 -0.6084 -0.7020 14dop C12 1814 3.318 2.626 3.583 -0.0001 0.0551 0.2623 14dop H19 1815 3.339 2.728 3.616 0.0485 0.0827 0.1432 14dop H20 1816 3.237 2.596 3.649 0.4112 0.8786 1.1722 14dop C11 1817 3.441 2.529 3.618 -0.7240 0.3623 -0.3653 14dop H17 1818 3.423 2.425 3.590 -3.3759 0.6396 0.1034 14dop H18 1819 3.531 2.561 3.564 1.2428 -1.8448 1.3480 14dop C10 1820 3.485 2.543 3.758 0.0963 -0.2795 0.1974 14dop H16 1821 3.560 2.621 3.771 0.2693 -0.7451 2.3919 14dop C9 1822 3.457 2.461 3.856 0.1304 -0.0778 -0.4916 14dop H15 1823 3.497 2.479 3.956 0.6421 1.7567 -1.0037 14dop C8 1824 3.360 2.348 3.845 0.4097 0.1745 0.2209 14dop H13 1825 3.282 2.364 3.771 -0.3048 -0.1777 0.8800 14dop H14 1826 3.412 2.253 3.829 -0.5059 -0.0230 -1.8084 14dop C7 1827 3.287 2.334 3.979 0.6586 0.0536 0.1277 14dop H11 1828 3.219 2.249 3.974 0.5435 0.1217 0.5320 14dop H12 1829 3.360 2.327 4.061 1.3175 3.5787 0.0207 14dop C6 1830 3.205 2.459 4.028 1.0257 -0.2508 0.1285 14dop H9 1831 3.280 2.533 4.058 0.6431 -0.5066 1.8678 14dop H10 1832 3.147 2.490 3.942 0.2038 -0.4494 0.5968 14dop C5 1833 3.114 2.426 4.154 -0.6620 -0.5648 -0.0746 14dop H7 1834 3.022 2.372 4.131 0.3663 -3.2048 1.5576 14dop H8 1835 3.166 2.354 4.218 -0.4251 -1.8930 -1.6828 14dop C4 1836 3.082 2.554 4.232 0.2710 0.2177 -0.2530 14dop H5 1837 3.047 2.634 4.167 0.5189 0.3613 -0.2067 14dop H6 1838 2.992 2.536 4.292 0.9152 2.0601 1.3635 14dop C3 1839 3.193 2.599 4.333 1.1736 -0.1540 -0.8264 14dop H3 1840 3.225 2.516 4.396 -1.0732 -0.2114 0.3567 14dop H4 1841 3.285 2.627 4.283 0.4628 1.5320 -1.2593 14dop C2 1842 3.136 2.709 4.428 -0.1670 -0.1398 -0.0827 14dop H1 1843 3.214 2.776 4.464 -0.4213 0.2396 -0.2403 14dop H2 1844 3.066 2.775 4.377 -0.7746 -2.3856 -2.4016 14dop C1 1845 3.064 2.655 4.547 0.2252 0.0944 0.2499 14dop O1 1846 3.017 2.541 4.557 -0.0972 0.2017 0.3633 14dop O7 1847 3.040 2.752 4.636 -0.3413 -0.0496 0.6802 14dop C26 1848 3.017 2.726 4.775 -0.4116 -0.0807 -0.6266 14dop H50 1849 2.968 2.816 4.813 2.7374 1.0014 1.2536 14dop H51 1850 2.948 2.641 4.776 0.5324 -0.9321 2.8431 14dop C25 1851 3.152 2.697 4.841 0.7389 0.2047 0.0625 14dop C24 1852 3.247 2.804 4.827 -0.3141 0.8013 -0.3731 14dop O4 1853 3.367 2.765 4.906 0.5299 -0.1403 0.4084 14dop P1 1854 3.385 2.807 5.059 -0.5859 0.0452 0.4482 14dop O2 1855 3.522 2.832 5.096 -0.0335 0.7733 0.9656 14dop O3 1856 3.325 2.935 5.102 0.1272 -0.3228 0.3796 14dop O5 1857 3.345 2.679 5.136 -0.2733 -0.3468 0.5236 14dop C23 1858 3.303 2.698 5.270 0.6826 -0.2230 0.1955 14dop C19 1859 3.241 2.561 5.319 -0.3476 -0.2004 -0.6907 14dop N1 1860 3.188 2.566 5.461 0.4954 -0.0739 -0.6421 14dop C20 1861 3.062 2.644 5.480 -0.0767 0.3120 0.1543 14dop H36 1862 3.084 2.751 5.493 1.8297 0.3266 -2.5480 14dop H37 1863 3.003 2.609 5.565 -0.4381 0.6931 0.0665 14dop H38 1864 3.005 2.630 5.388 -2.8230 -0.3344 1.8408 14dop C21 1865 3.294 2.624 5.557 -0.3252 0.5623 -0.1500 14dop H39 1866 3.388 2.574 5.534 -1.0918 -1.6655 1.2462 14dop H40 1867 3.276 2.585 5.657 -0.6682 0.9131 -0.0715 14dop H41 1868 3.317 2.727 5.530 -1.9951 1.3994 1.4672 14dop C22 1869 3.146 2.425 5.504 -0.3741 0.2975 -0.4892 14dop H42 1870 3.048 2.405 5.460 -1.0726 1.2017 0.5913 14dop H43 1871 3.145 2.419 5.613 3.8408 -2.8733 -0.3622 14dop H44 1872 3.218 2.350 5.473 -1.3123 -1.3911 1.1828 14dop H34 1873 3.154 2.529 5.262 -1.6928 -0.8144 1.6093 14dop H35 1874 3.315 2.481 5.327 0.3363 0.3783 -1.0362 14dop H45 1875 3.387 2.738 5.326 2.0247 -3.8838 1.0560 14dop H46 1876 3.219 2.769 5.272 -0.0466 -1.0526 -0.1314 14dop H47 1877 3.275 2.807 4.722 0.8301 1.0654 -0.0823 14dop H48 1878 3.201 2.897 4.862 -0.0646 0.5633 0.6435 14dop H49 1879 3.135 2.683 4.948 -1.7366 1.4579 -0.0854 14dop O6 1880 3.206 2.574 4.796 -0.2969 0.1793 -0.2365 14dop C27 1881 3.142 2.462 4.841 -0.0050 -0.5268 -1.4303 14dop O8 1882 3.053 2.472 4.932 -0.0557 0.9499 0.4952 14dop C28 1883 3.195 2.345 4.757 0.0020 0.7089 -0.8254 14dop H52 1884 3.277 2.291 4.804 -0.1925 1.0051 -0.1273 14dop H53 1885 3.223 2.389 4.661 1.7585 1.3000 -0.0916 14dop C29 1886 3.074 2.247 4.724 -0.1433 1.1243 0.0622 14dop H54 1887 2.999 2.286 4.656 1.6886 0.4879 -2.4462 14dop H55 1888 3.019 2.220 4.814 -0.9190 0.4588 -0.5939 14dop C30 1889 3.119 2.117 4.660 -0.0089 -0.5865 0.0961 14dop H56 1890 3.202 2.073 4.717 0.7962 -0.5190 -0.9892 14dop H57 1891 3.154 2.135 4.558 -0.9425 1.8306 0.1552 14dop C31 1892 3.001 2.017 4.632 -0.0311 -0.1987 0.1721 14dop H58 1893 2.965 1.980 4.729 -3.1197 -0.9876 -1.1454 14dop H59 1894 3.046 1.931 4.583 0.9695 1.5556 -2.1997 14dop C32 1895 2.888 2.058 4.545 0.6028 -0.5177 0.2859 14dop H60 1896 2.929 2.111 4.458 -0.3573 1.0546 0.7465 14dop H61 1897 2.825 2.136 4.588 0.4741 1.0231 -2.4388 14dop C33 1898 2.792 1.949 4.493 0.4510 -0.5110 0.0670 14dop H62 1899 2.693 1.990 4.470 -0.9255 -2.5274 1.9147 14dop H63 1900 2.768 1.878 4.573 0.5796 -0.7709 -0.1211 14dop C34 1901 2.849 1.872 4.374 -0.2469 -0.0048 -0.0668 14dop H64 1902 2.933 1.811 4.407 -0.8674 -0.1099 1.3797 14dop H65 1903 2.893 1.945 4.306 -1.4465 -1.2475 -2.2767 14dop C35 1904 2.753 1.771 4.307 -0.2640 -0.2394 -0.1314 14dop H66 1905 2.690 1.710 4.371 -0.2375 -0.1051 0.0255 14dop C36 1906 2.762 1.742 4.176 -0.6235 0.5444 -0.0389 14dop H67 1907 2.699 1.666 4.129 -0.6512 0.6777 -0.2191 14dop C37 1908 2.862 1.801 4.078 0.8310 0.0981 -0.3836 14dop H68 1909 2.907 1.716 4.027 -0.3918 0.4994 -2.2252 14dop H69 1910 2.947 1.845 4.132 -0.6173 0.3886 1.7803 14dop C38 1911 2.804 1.917 3.991 0.4040 -0.0139 0.1069 14dop H70 1912 2.742 1.962 4.069 -0.3713 0.3878 -0.7267 14dop H71 1913 2.723 1.872 3.933 -1.9284 1.4849 2.0387 14dop C39 1914 2.899 2.008 3.918 0.9117 0.5089 -0.3542 14dop H72 1915 2.980 1.945 3.881 1.8885 0.6332 1.4492 14dop H73 1916 2.941 2.073 3.995 1.2071 -0.3920 0.2571 14dop C40 1917 2.823 2.089 3.816 -0.7420 -0.5842 -0.3510 14dop H74 1918 2.742 2.149 3.858 -2.3686 -1.9492 -1.4313 14dop H75 1919 2.774 2.025 3.743 -0.4888 -1.5150 0.2657 14dop C41 1920 2.922 2.189 3.747 -0.6798 0.6999 0.4290 14dop H76 1921 2.981 2.255 3.811 1.0113 0.1814 -0.5122 14dop H77 1922 2.861 2.252 3.683 -2.3227 -0.2331 1.0259 14dop C42 1923 3.006 2.100 3.642 -0.3660 0.3167 0.2903 14dop H78 1924 2.943 2.030 3.586 1.0263 -0.5884 -0.1963 14dop H79 1925 3.080 2.037 3.692 -0.2563 1.9276 2.2978 14dop C43 1926 3.089 2.196 3.551 -0.0190 -0.2415 0.3631 14dop H80 1927 3.171 2.243 3.605 1.3932 -0.3420 -1.6004 14dop H81 1928 3.022 2.279 3.527 1.8916 1.9970 2.2966 14dop C44 1929 3.132 2.116 3.420 -0.3284 -0.6212 -0.1044 14dop H82 1930 3.054 2.130 3.345 -0.1903 -0.6260 -0.2507 14dop H83 1931 3.138 2.010 3.448 -0.2440 -1.5120 -3.1241 14dop H84 1932 3.231 2.152 3.392 -0.6050 0.0267 -0.2488 15dop C18 1933 4.143 4.491 3.211 -0.2143 -0.2973 -0.2840 15dop H31 1934 4.110 4.553 3.127 -0.5867 1.3688 1.0262 15dop H32 1935 4.198 4.413 3.158 0.8111 1.1632 -1.4732 15dop H33 1936 4.208 4.550 3.275 1.0958 0.1521 -1.9413 15dop C17 1937 4.005 4.445 3.270 0.0448 -0.1192 -0.1441 15dop H29 1938 3.945 4.532 3.298 2.7384 0.8059 3.6294 15dop H30 1939 3.941 4.388 3.202 1.5723 -1.3065 -0.6413 15dop C16 1940 4.018 4.349 3.396 0.3226 -0.0589 0.7248 15dop H27 1941 3.923 4.305 3.427 0.4326 -2.9330 -2.4840 15dop H28 1942 4.076 4.258 3.377 2.9039 1.7288 -0.5174 15dop C15 1943 4.091 4.416 3.513 -0.5457 -0.8116 -0.3551 15dop H25 1944 4.197 4.434 3.490 -0.7784 -0.2680 -1.0246 15dop H26 1945 4.052 4.516 3.532 0.0079 -0.7930 0.7484 15dop C14 1946 4.083 4.339 3.648 0.1717 0.4368 0.1062 15dop H23 1947 4.118 4.390 3.738 0.4127 -1.5619 1.1990 15dop H24 1948 3.976 4.324 3.665 0.5587 -0.0043 2.4896 15dop C13 1949 4.159 4.205 3.645 0.5291 -0.0536 0.2499 15dop H21 1950 4.130 4.145 3.558 1.5841 -0.2704 0.0355 15dop H22 1951 4.265 4.227 3.631 0.7334 -0.0491 1.7177 15dop C12 1952 4.144 4.119 3.773 1.4148 0.3476 -0.1099 15dop H19 1953 4.206 4.165 3.850 1.9348 -0.6087 0.0707 15dop H20 1954 4.042 4.125 3.810 1.0390 1.0998 -1.2240 15dop C11 1955 4.182 3.972 3.774 0.0799 0.0130 -0.0825 15dop H17 1956 4.148 3.933 3.871 1.1034 1.5439 0.9290 15dop H18 1957 4.141 3.922 3.686 2.9299 -1.6115 -0.6267 15dop C10 1958 4.327 3.934 3.779 -0.6459 0.7339 -0.6626 15dop H16 1959 4.393 4.018 3.756 0.7167 -0.3178 -0.6584 15dop C9 1960 4.370 3.808 3.793 0.2716 -0.0958 -1.2438 15dop H15 1961 4.476 3.793 3.777 0.4637 1.5025 -1.6168 15dop C8 1962 4.289 3.683 3.819 0.4492 -0.0598 0.4867 15dop H13 1963 4.183 3.710 3.819 0.7761 1.3111 -0.0422 15dop H14 1964 4.314 3.612 3.740 -1.3514 0.8397 -0.9785 15dop C7 1965 4.331 3.617 3.952 0.8717 0.1818 0.2061 15dop H11 1966 4.436 3.587 3.946 1.2689 1.5731 -0.2222 15dop H12 1967 4.328 3.687 4.036 -1.4732 -3.2327 3.2535 15dop C6 1968 4.220 3.508 3.985 0.0348 0.1321 -0.1125 15dop H9 1969 4.114 3.536 3.980 0.2277 1.3208 1.7291 15dop H10 1970 4.232 3.433 3.907 2.6951 1.4359 -1.0738 15dop C5 1971 4.252 3.452 4.127 -0.3188 -0.3182 -0.4399 15dop H7 1972 4.319 3.367 4.114 -0.9513 -0.4587 -3.5138 15dop H8 1973 4.311 3.528 4.179 -2.2216 0.5672 0.5085 15dop C4 1974 4.128 3.417 4.218 -0.0582 0.0794 -0.4404 15dop H5 1975 4.058 3.500 4.229 -3.1750 -2.4478 -0.1481 15dop H6 1976 4.083 3.329 4.173 -1.4055 0.1382 0.7400 15dop C3 1977 4.163 3.380 4.360 -0.0820 -0.1528 -0.5310 15dop H3 1978 4.223 3.289 4.359 1.7521 1.0086 -1.2436 15dop H4 1979 4.210 3.463 4.413 -0.8011 0.2677 -0.5431 15dop C2 1980 4.039 3.350 4.439 0.0703 -0.0725 -0.5052 15dop H1 1981 3.960 3.422 4.421 0.7262 0.8600 0.2511 15dop H2 1982 3.999 3.253 4.408 0.4128 -0.6007 0.6356 15dop C1 1983 4.057 3.336 4.591 0.8636 -0.4110 0.4067 15dop O1 1984 4.020 3.418 4.667 0.3071 -0.6688 -0.7222 15dop O7 1985 4.122 3.223 4.627 0.1738 0.1094 0.4153 15dop C26 1986 4.155 3.194 4.763 0.7567 0.4480 -0.3138 15dop H50 1987 4.210 3.279 4.803 0.5713 0.8429 -0.8831 15dop H51 1988 4.059 3.174 4.811 1.2298 0.5857 0.7105 15dop C25 1989 4.235 3.064 4.771 0.3715 0.1904 0.5910 15dop C24 1990 4.237 3.002 4.913 0.1950 0.4619 0.0529 15dop O4 1991 4.285 3.093 5.021 0.1919 -0.1494 0.0658 15dop P1 1992 4.324 3.031 5.161 -0.0637 -0.1431 -0.4730 15dop O2 1993 4.338 3.143 5.261 -0.1042 -0.1312 -0.3743 15dop O3 1994 4.216 2.953 5.225 -0.9100 0.3192 -0.6239 15dop O5 1995 4.460 2.959 5.130 0.5589 0.1158 0.0854 15dop C23 1996 4.574 3.039 5.111 0.3736 0.1503 0.1049 15dop C19 1997 4.632 3.080 5.253 0.5112 0.0401 -0.2677 15dop N1 1998 4.669 2.968 5.351 -0.0203 0.6779 -0.1400 15dop C20 1999 4.740 3.041 5.456 0.3064 -0.7865 -0.1595 15dop H36 2000 4.793 3.127 5.415 -2.0750 0.0868 -1.5883 15dop H37 2001 4.817 2.979 5.502 1.1961 -0.3613 -1.0650 15dop H38 2002 4.672 3.081 5.532 -1.5373 -3.9976 0.0703 15dop C21 2003 4.767 2.879 5.283 0.3138 -0.4210 -0.1907 15dop H39 2004 4.723 2.812 5.210 -3.6051 0.0396 1.4834 15dop H40 2005 4.811 2.817 5.361 6.2747 -0.2174 -2.8243 15dop H41 2006 4.845 2.942 5.240 -0.9398 1.6199 0.3855 15dop C22 2007 4.556 2.889 5.412 -0.2644 -0.1427 -0.2794 15dop H42 2008 4.511 2.826 5.335 -1.5256 -0.0470 0.3569 15dop H43 2009 4.491 2.960 5.462 2.1071 1.5279 0.6011 15dop H44 2010 4.594 2.822 5.489 -0.0663 -1.2034 -1.2565 15dop H34 2011 4.718 3.146 5.244 1.3916 -1.1498 -0.7765 15dop H35 2012 4.555 3.129 5.312 -0.6011 -1.5388 -0.3226 15dop H45 2013 4.649 2.981 5.059 1.1404 2.0562 -1.0300 15dop H46 2014 4.541 3.121 5.046 -1.2436 -0.4878 0.0689 15dop H47 2015 4.140 2.959 4.938 0.2007 -0.6696 -1.7052 15dop H48 2016 4.296 2.910 4.910 1.4226 1.1240 1.9622 15dop H49 2017 4.196 2.989 4.701 -1.3294 1.9894 -0.4914 15dop O6 2018 4.375 3.096 4.740 -0.5348 -0.7678 -0.1054 15dop C27 2019 4.449 3.003 4.681 -0.1576 0.0145 -0.8862 15dop O8 2020 4.401 2.900 4.638 -0.3867 -0.0621 -0.2887 15dop C28 2021 4.594 3.023 4.680 -0.5660 0.2797 0.0181 15dop H52 2022 4.639 2.925 4.671 0.4992 0.8657 -1.3409 15dop H53 2023 4.632 3.081 4.765 -0.8886 -0.9567 1.0428 15dop C29 2024 4.635 3.111 4.555 -0.5124 0.0958 0.5515 15dop H54 2025 4.741 3.135 4.545 -0.7670 0.6192 -1.1458 15dop H55 2026 4.588 3.208 4.572 1.8847 1.4027 0.2067 15dop C30 2027 4.595 3.042 4.422 -0.3986 -0.2660 -0.7660 15dop H56 2028 4.486 3.046 4.421 -0.4480 -1.3701 -0.7236 15dop H57 2029 4.629 2.939 4.418 -1.1690 -0.6715 1.8194 15dop C31 2030 4.641 3.131 4.302 1.2052 -0.0997 -0.2282 15dop H58 2031 4.750 3.133 4.306 1.3342 0.8558 -2.5642 15dop H59 2032 4.611 3.236 4.306 0.7391 -0.0056 -3.7093 15dop C32 2033 4.588 3.073 4.171 -0.7656 -0.0948 -0.7868 15dop H60 2034 4.485 3.109 4.167 -0.7818 -0.2358 -2.5027 15dop H61 2035 4.579 2.965 4.184 -1.7967 -0.0256 -0.8643 15dop C33 2036 4.651 3.130 4.040 -0.1833 -0.8672 -0.4385 15dop H62 2037 4.759 3.120 4.036 0.2248 2.5361 -2.5902 15dop H63 2038 4.629 3.238 4.042 -1.2615 -1.0617 2.6264 15dop C34 2039 4.592 3.069 3.914 -0.2213 -0.9109 0.2229 15dop H64 2040 4.483 3.060 3.921 -0.3948 -1.0258 -1.9439 15dop H65 2041 4.629 2.966 3.903 -1.2126 -1.2161 -0.3878 15dop C35 2042 4.620 3.138 3.782 -0.1106 0.0169 0.2065 15dop H66 2043 4.561 3.228 3.767 -1.6294 -0.2767 3.6244 15dop C36 2044 4.715 3.111 3.696 -0.2656 0.1619 0.3635 15dop H67 2045 4.729 3.187 3.620 -1.0209 -0.8968 -0.8698 15dop C37 2046 4.803 2.989 3.691 -0.2005 0.3780 -0.2626 15dop H68 2047 4.839 2.967 3.792 0.3655 0.0030 -0.5342 15dop H69 2048 4.892 3.007 3.631 2.7702 2.1256 4.1355 15dop C38 2049 4.732 2.864 3.642 0.2513 -0.4616 -0.2135 15dop H70 2050 4.644 2.864 3.707 0.7036 0.3299 0.4358 15dop H71 2051 4.786 2.774 3.670 2.2707 0.5788 -0.5884 15dop C39 2052 4.695 2.866 3.495 0.0005 0.1532 -0.1658 15dop H72 2053 4.780 2.842 3.431 -0.2944 -0.2811 -0.4005 15dop H73 2054 4.672 2.969 3.467 2.2492 0.8789 0.4117 15dop C40 2055 4.574 2.776 3.454 -0.8032 0.2810 0.1895 15dop H74 2056 4.482 2.793 3.509 -1.2035 1.4633 -0.8012 15dop H75 2057 4.604 2.674 3.476 0.5157 0.5063 -0.4594 15dop C41 2058 4.545 2.788 3.302 0.6218 0.8501 0.0970 15dop H76 2059 4.635 2.767 3.245 -0.3254 0.5974 -1.3435 15dop H77 2060 4.496 2.884 3.281 -0.6185 0.3111 0.4134 15dop C42 2061 4.449 2.685 3.240 -0.5155 -0.0712 0.0286 15dop H78 2062 4.351 2.679 3.288 -1.1222 0.0505 -1.1516 15dop H79 2063 4.493 2.588 3.262 0.8574 -0.1887 -2.7208 15dop C43 2064 4.442 2.722 3.088 0.2012 0.0091 0.2824 15dop H80 2065 4.540 2.691 3.052 -0.1738 -1.1629 0.2129 15dop H81 2066 4.419 2.825 3.059 -2.4450 -0.1907 1.4093 15dop C44 2067 4.346 2.623 3.021 0.2987 -0.0803 0.1436 15dop H82 2068 4.256 2.614 3.082 -0.7958 1.2900 -1.1837 15dop H83 2069 4.399 2.527 3.019 0.0923 -0.2292 1.1543 15dop H84 2070 4.320 2.668 2.925 -0.6568 2.1353 1.3733 16dop C18 2071 4.241 3.001 3.491 -0.0076 0.5454 -0.0105 16dop H31 2072 4.167 3.074 3.461 0.2129 0.8501 0.1826 16dop H32 2073 4.176 2.922 3.530 -0.4854 0.4115 -1.0664 16dop H33 2074 4.295 2.964 3.403 0.5367 1.2363 0.0262 16dop C17 2075 4.337 3.057 3.602 -0.2770 0.0168 0.0643 16dop H29 2076 4.415 2.987 3.631 -1.4222 -0.4728 2.1913 16dop H30 2077 4.384 3.145 3.558 1.4081 -0.7623 0.2366 16dop C16 2078 4.258 3.119 3.713 -0.7615 0.4066 -0.6000 16dop H27 2079 4.330 3.163 3.782 -0.9830 -0.7423 0.4153 16dop H28 2080 4.186 3.198 3.691 -1.0345 0.1743 -0.5546 16dop C15 2081 4.186 3.010 3.803 -0.2601 0.3368 0.5777 16dop H25 2082 4.095 2.982 3.750 0.3645 2.2106 -1.6711 16dop H26 2083 4.251 2.923 3.811 -1.3134 -0.5251 -0.1361 16dop C14 2084 4.127 3.065 3.938 -0.0737 -0.4570 0.2108 16dop H23 2085 4.202 3.105 4.006 -0.2451 -0.0488 0.1619 16dop H24 2086 4.048 3.140 3.928 -0.2785 -0.4377 1.7463 16dop C13 2087 4.053 2.945 4.005 0.0439 0.2656 0.3502 16dop H21 2088 3.971 2.918 3.937 0.9261 -1.1812 -0.1740 16dop H22 2089 4.125 2.864 4.010 -0.9449 -0.5801 1.1492 16dop C12 2090 4.001 2.976 4.147 -0.6943 -0.8113 -0.2060 16dop H19 2091 3.939 3.066 4.141 1.7505 0.9958 -0.1133 16dop H20 2092 3.936 2.891 4.165 -0.7114 -0.6403 0.5510 16dop C11 2093 4.095 2.983 4.267 -0.2594 0.0893 -1.1010 16dop H17 2094 4.164 2.898 4.261 0.3443 0.3566 1.0166 16dop H18 2095 4.147 3.079 4.264 -1.1327 0.6505 0.6454 16dop C10 2096 4.012 2.985 4.405 0.1466 0.1270 -0.2749 16dop H16 2097 3.919 3.040 4.400 0.5032 0.7129 -0.4723 16dop C9 2098 4.022 2.894 4.504 -0.8960 -0.3272 -0.8347 16dop H15 2099 3.954 2.890 4.589 -1.4368 -1.7953 -1.2963 16dop C8 2100 4.138 2.799 4.514 0.3021 -0.6871 0.0110 16dop H13 2101 4.226 2.838 4.462 1.0271 -0.6609 1.2262 16dop H14 2102 4.160 2.793 4.621 -0.6902 -0.3291 0.2534 16dop C7 2103 4.102 2.663 4.448 0.3886 0.1949 0.8523 16dop H11 2104 4.039 2.607 4.518 -0.1869 -2.4610 -1.6017 16dop H12 2105 4.052 2.680 4.353 0.1841 -2.7047 0.3390 16dop C6 2106 4.218 2.565 4.423 0.3126 0.3753 -0.4511 16dop H9 2107 4.318 2.596 4.391 0.6204 -1.6108 -1.5492 16dop H10 2108 4.239 2.520 4.520 -2.2333 -0.9515 -0.4480 16dop C5 2109 4.165 2.451 4.337 0.5150 0.7133 -0.0019 16dop H7 2110 4.146 2.489 4.236 -0.4165 1.5078 0.4463 16dop H8 2111 4.241 2.374 4.322 -0.0250 -0.2493 1.9071 16dop C4 2112 4.040 2.368 4.385 0.0713 0.1119 0.0303 16dop H5 2113 3.954 2.436 4.391 1.4815 2.0037 -0.3736 16dop H6 2114 4.026 2.287 4.313 -0.1404 0.8982 -0.8357 16dop C3 2115 4.063 2.301 4.524 -0.4807 -0.1951 0.1206 16dop H3 2116 4.147 2.233 4.510 0.7393 1.5234 -1.4701 16dop H4 2117 4.103 2.376 4.593 -0.0398 -0.2767 -0.0389 16dop C2 2118 3.931 2.242 4.586 -0.3675 -0.7744 -0.1488 16dop H1 2119 3.865 2.326 4.607 -2.1237 -2.3781 1.0416 16dop H2 2120 3.888 2.171 4.515 -3.0915 1.1240 -0.5403 16dop C1 2121 3.954 2.175 4.723 0.1446 -0.4370 -0.4871 16dop O1 2122 3.937 2.056 4.731 -0.2078 -0.2515 0.3581 16dop O7 2123 3.995 2.267 4.810 0.0219 1.2013 -0.4478 16dop C26 2124 4.031 2.225 4.947 -0.0670 0.0116 -0.0782 16dop H50 2125 4.051 2.315 5.005 0.4661 0.4232 -0.8903 16dop H51 2126 3.947 2.174 4.994 -0.4554 -0.4479 -1.2364 16dop C25 2127 4.165 2.138 4.931 0.0982 0.2018 0.9885 16dop C24 2128 4.182 2.058 5.059 -0.6351 -0.8674 0.0625 16dop O4 2129 4.178 2.153 5.173 0.0370 -0.3314 0.8399 16dop P1 2130 4.201 2.104 5.320 -0.0978 0.1737 -0.5229 16dop O2 2131 4.110 1.993 5.357 0.3600 0.7082 -0.1204 16dop O3 2132 4.333 2.035 5.332 0.6983 -0.0763 0.4196 16dop O5 2133 4.168 2.219 5.419 -0.2789 0.8289 -0.4261 16dop C23 2134 4.286 2.298 5.457 -0.5763 0.9835 0.2797 16dop C19 2135 4.236 2.425 5.525 0.2427 -0.2317 -0.4354 16dop N1 2136 4.344 2.484 5.619 0.3469 1.0415 0.0136 16dop C20 2137 4.461 2.537 5.551 0.1214 -0.1614 -0.9336 16dop H36 2138 4.433 2.635 5.512 1.1227 0.8365 0.7343 16dop H37 2139 4.495 2.464 5.478 -1.8094 -0.7317 -1.3132 16dop H38 2140 4.533 2.547 5.632 0.2875 -1.1538 -0.9460 16dop C21 2141 4.384 2.372 5.721 -0.3433 -0.8402 -0.2673 16dop H39 2142 4.300 2.338 5.781 1.0369 1.7313 3.5176 16dop H40 2143 4.456 2.406 5.796 -2.4633 0.4135 1.2782 16dop H41 2144 4.435 2.286 5.676 0.1366 -0.9303 0.4146 16dop C22 2145 4.272 2.580 5.706 -0.1001 0.3054 -0.3622 16dop H42 2146 4.348 2.621 5.773 0.2663 -0.1100 -0.5262 16dop H43 2147 4.193 2.524 5.756 1.5442 0.0190 2.0766 16dop H44 2148 4.237 2.668 5.651 0.7720 0.5407 -0.5620 16dop H34 2149 4.202 2.499 5.453 2.3291 0.6529 -0.5922 16dop H35 2150 4.148 2.395 5.582 -0.4089 -1.8121 -2.1708 16dop H45 2151 4.342 2.237 5.528 -0.6747 2.4238 1.6472 16dop H46 2152 4.342 2.329 5.368 -1.2753 1.2887 -0.0668 16dop H47 2153 4.098 1.987 5.064 -0.8185 -0.8650 -1.9820 16dop H48 2154 4.280 2.009 5.059 -0.2582 -0.1085 0.1047 16dop H49 2155 4.170 2.075 4.842 -0.4077 0.6496 0.6323 16dop O6 2156 4.273 2.232 4.919 -0.6776 0.1136 0.0041 16dop C27 2157 4.380 2.199 4.841 -0.1068 -0.1831 -0.0110 16dop O8 2158 4.413 2.091 4.805 -0.2253 -0.4953 0.3464 16dop C28 2159 4.459 2.317 4.788 -0.3715 -0.4282 -0.1502 16dop H52 2160 4.543 2.343 4.853 -0.3471 -2.1546 0.5617 16dop H53 2161 4.395 2.403 4.809 0.3967 -0.4072 2.3086 16dop C29 2162 4.497 2.317 4.639 1.0297 0.2563 0.2897 16dop H54 2163 4.407 2.312 4.578 -0.5617 0.8245 2.4638 16dop H55 2164 4.545 2.221 4.619 0.0877 -0.4214 1.1861 16dop C30 2165 4.590 2.425 4.592 0.6421 0.3746 -0.0608 16dop H56 2166 4.682 2.394 4.642 -0.6185 0.4419 2.4779 16dop H57 2167 4.553 2.519 4.635 1.9641 0.6523 0.5102 16dop C31 2168 4.606 2.447 4.439 -1.3468 0.0726 0.3655 16dop H58 2169 4.711 2.467 4.417 -1.8837 3.4530 0.2639 16dop H59 2170 4.558 2.540 4.409 0.3459 0.6322 -0.7553 16dop C32 2171 4.552 2.330 4.353 -0.0434 0.4269 -0.2468 16dop H60 2172 4.454 2.293 4.383 -0.6726 -0.5898 -3.2663 16dop H61 2173 4.614 2.240 4.359 -0.2999 0.2617 -0.0882 16dop C33 2174 4.547 2.381 4.203 -0.3295 -0.8889 -0.6616 16dop H62 2175 4.646 2.421 4.179 -0.4489 -0.6763 -0.8020 16dop H63 2176 4.478 2.466 4.202 1.6370 0.7901 -0.1433 16dop C34 2177 4.508 2.267 4.111 -0.0205 0.7290 -0.0620 16dop H64 2178 4.472 2.303 4.014 -0.3550 1.0841 0.1898 16dop H65 2179 4.422 2.209 4.145 -0.2887 -1.5780 -3.9797 16dop C35 2180 4.620 2.166 4.085 0.2854 0.2373 0.1316 16dop H66 2181 4.612 2.079 4.150 -0.0942 1.0511 1.2104 16dop C36 2182 4.702 2.169 3.979 -0.2227 -0.4455 0.2513 16dop H67 2183 4.757 2.080 3.949 1.7090 1.2103 -1.4113 16dop C37 2184 4.716 2.289 3.879 0.4981 0.1596 0.0632 16dop H68 2185 4.795 2.360 3.903 -0.2837 0.1627 3.0054 16dop H69 2186 4.621 2.342 3.881 -0.3123 -1.2488 0.6752 16dop C38 2187 4.732 2.236 3.730 0.2322 0.1265 -0.5651 16dop H70 2188 4.642 2.184 3.698 0.6890 -1.1758 0.1981 16dop H71 2189 4.814 2.164 3.723 -1.0543 -1.5284 0.6946 16dop C39 2190 4.752 2.350 3.632 0.2120 1.4292 -0.0275 16dop H72 2191 4.845 2.401 3.656 2.1725 -1.2612 -1.3380 16dop H73 2192 4.673 2.421 3.658 -3.5255 -1.9399 -1.0585 16dop C40 2193 4.756 2.311 3.481 0.1528 -0.1849 0.1934 16dop H74 2194 4.672 2.242 3.466 -0.3579 0.8270 -2.0226 16dop H75 2195 4.841 2.244 3.469 -1.7173 -2.5679 -0.7379 16dop C41 2196 4.759 2.432 3.387 0.2582 0.6813 0.2853 16dop H76 2197 4.666 2.487 3.403 -0.4272 -0.6715 1.1265 16dop H77 2198 4.761 2.391 3.286 1.4534 1.3103 0.0342 16dop C42 2199 4.886 2.499 3.397 0.2601 0.1308 -1.0029 16dop H78 2200 4.962 2.422 3.407 0.7916 0.7496 -0.2955 16dop H79 2201 4.883 2.561 3.487 0.5248 -1.0217 -0.1740 16dop C43 2202 4.916 2.585 3.278 -0.0217 -0.5366 -0.1212 16dop H80 2203 4.835 2.652 3.247 0.5207 -0.5466 -1.6642 16dop H81 2204 4.937 2.515 3.197 0.9668 -0.7702 0.3259 16dop C44 2205 5.042 2.669 3.308 0.2191 -0.5107 0.4638 16dop H82 2206 5.083 2.709 3.214 0.4308 -3.6346 -0.9109 16dop H83 2207 5.119 2.602 3.348 1.3697 -0.2176 -1.1212 16dop H84 2208 5.019 2.750 3.377 -0.8538 -1.0725 0.7769 17dop C18 2209 4.810 4.186 3.160 -0.3638 -0.9923 0.1657 17dop H31 2210 4.807 4.197 3.051 -0.9146 1.0886 0.3387 17dop H32 2211 4.817 4.284 3.207 0.3867 -1.0414 0.1659 17dop H33 2212 4.719 4.148 3.206 -2.7738 2.6226 -1.2108 17dop C17 2213 4.926 4.089 3.199 0.8140 -0.7131 -0.7489 17dop H29 2214 4.903 3.993 3.153 -0.8011 -1.0529 0.6882 17dop H30 2215 5.025 4.110 3.156 0.7052 0.2723 -0.5395 17dop C16 2216 4.932 4.068 3.354 -0.5107 -0.2737 0.3397 17dop H27 2217 4.939 4.160 3.412 1.0557 -0.1283 -0.0258 17dop H28 2218 4.839 4.034 3.400 -0.9873 1.4246 0.7129 17dop C15 2219 5.041 3.965 3.395 -0.9234 -0.2856 0.2555 17dop H25 2220 4.997 3.867 3.374 -1.5643 -0.0914 0.6596 17dop H26 2221 5.124 3.983 3.326 -1.5812 1.5497 -0.1373 17dop C14 2222 5.086 3.981 3.540 -0.0846 0.2451 -0.1582 17dop H23 2223 5.107 4.088 3.551 -2.2202 0.8516 -1.4991 17dop H24 2224 5.001 3.952 3.602 -0.0598 1.1164 0.2900 17dop C13 2225 5.211 3.895 3.562 0.3760 0.6001 0.5386 17dop H21 2226 5.202 3.795 3.521 -0.5753 0.7809 0.2755 17dop H22 2227 5.285 3.939 3.495 0.8140 -0.9426 -0.0238 17dop C12 2228 5.263 3.893 3.710 0.4196 0.3725 0.4611 17dop H19 2229 5.367 3.859 3.713 0.8736 1.7604 2.7647 17dop H20 2230 5.259 3.991 3.758 -1.1392 0.5292 0.0532 17dop C11 2231 5.186 3.799 3.795 0.2565 -0.3835 -0.2449 17dop H17 2232 5.245 3.784 3.886 1.2076 -1.4118 -1.0039 17dop H18 2233 5.091 3.842 3.825 0.5083 -0.5810 0.8713 17dop C10 2234 5.138 3.665 3.732 0.1712 -0.4565 -0.2065 17dop H16 2235 5.051 3.671 3.667 -1.2355 -1.9512 1.4306 17dop C9 2236 5.192 3.545 3.749 0.2861 0.1043 0.0218 17dop H15 2237 5.155 3.463 3.688 -1.5473 2.1434 -1.7396 17dop C8 2238 5.316 3.508 3.833 0.5078 0.2912 0.2727 17dop H13 2239 5.382 3.438 3.781 2.4104 1.1504 1.4356 17dop H14 2240 5.375 3.600 3.841 -2.0602 1.9153 1.8829 17dop C7 2241 5.291 3.444 3.972 0.7401 0.4199 0.0107 17dop H11 2242 5.233 3.354 3.953 -1.4312 1.7451 0.1007 17dop H12 2243 5.388 3.413 4.013 -0.7026 -1.1029 2.5847 17dop C6 2244 5.208 3.533 4.071 0.0033 -0.0763 -0.0083 17dop H9 2245 5.269 3.612 4.116 -1.4038 0.3709 1.1928 17dop H10 2246 5.116 3.578 4.034 -0.2594 -1.6040 -1.3390 17dop C5 2247 5.165 3.457 4.193 -0.7155 0.5679 -0.2508 17dop H7 2248 5.092 3.384 4.156 -0.1295 0.8581 -2.0728 17dop H8 2249 5.250 3.400 4.231 -0.4010 0.7280 -0.7052 17dop C4 2250 5.103 3.552 4.303 0.1695 -0.0263 -0.9835 17dop H5 2251 5.158 3.646 4.301 1.4117 -0.7454 -1.5764 17dop H6 2252 5.004 3.577 4.265 0.4115 2.2439 -0.2630 17dop C3 2253 5.093 3.497 4.447 -0.1206 -0.6274 -0.3977 17dop H3 2254 5.193 3.469 4.481 0.7708 1.1861 -1.3714 17dop H4 2255 5.059 3.581 4.508 1.8475 -1.0728 1.4160 17dop C2 2256 5.004 3.371 4.452 0.1285 0.7011 -0.5276 17dop H1 2257 4.951 3.355 4.357 0.7904 -3.1277 -0.4067 17dop H2 2258 5.072 3.287 4.454 0.8941 1.3089 -0.6509 17dop C1 2259 4.924 3.349 4.577 1.0324 -0.1972 0.3145 17dop O1 2260 4.805 3.383 4.592 -0.3524 -0.1484 0.4246 17dop O7 2261 4.996 3.290 4.671 -0.1390 0.1901 -0.3548 17dop C26 2262 4.937 3.248 4.799 0.2377 -0.0843 0.6659 17dop H50 2263 4.882 3.336 4.834 -1.7738 -0.4235 -1.4215 17dop H51 2264 4.866 3.167 4.785 -0.4113 0.4191 0.9775 17dop C25 2265 5.047 3.215 4.899 0.4196 -0.0799 -0.0019 17dop C24 2266 5.177 3.288 4.865 -0.5252 0.0732 0.3235 17dop O4 2267 5.277 3.265 4.971 0.0384 0.3567 0.4408 17dop P1 2268 5.273 3.352 5.101 -0.2317 -0.0117 -0.2015 17dop O2 2269 5.186 3.471 5.092 -0.6051 -0.0534 -0.2117 17dop O3 2270 5.227 3.261 5.206 0.2389 -0.3757 -0.3250 17dop O5 2271 5.429 3.386 5.127 -0.4213 -0.1744 0.6411 17dop C23 2272 5.467 3.392 5.264 0.3033 0.4524 -0.3209 17dop C19 2273 5.613 3.435 5.279 0.1826 0.0321 0.1314 17dop N1 2274 5.645 3.581 5.249 0.4184 -0.5841 -0.2785 17dop C20 2275 5.598 3.622 5.111 0.1218 0.2830 0.4423 17dop H36 2276 5.658 3.563 5.042 -0.4845 -1.2962 1.2217 17dop H37 2277 5.613 3.729 5.094 -2.3909 0.6955 0.4699 17dop H38 2278 5.493 3.591 5.110 -0.1855 1.2928 -0.1175 17dop C21 2279 5.795 3.600 5.253 -0.1254 -0.6822 0.6099 17dop H39 2280 5.844 3.519 5.198 -0.5057 0.7861 -2.0280 17dop H40 2281 5.835 3.602 5.355 -1.7910 -2.7157 1.3690 17dop H41 2282 5.811 3.700 5.213 -0.9472 -1.0040 -0.5505 17dop C22 2283 5.598 3.677 5.353 0.2310 0.2456 0.2027 17dop H42 2284 5.490 3.675 5.365 0.0412 1.6067 -1.0350 17dop H43 2285 5.619 3.782 5.329 -0.1903 0.1175 -0.7415 17dop H44 2286 5.644 3.640 5.445 3.2837 1.2513 -0.8011 17dop H34 2287 5.642 3.435 5.384 -1.5042 1.0276 0.6561 17dop H35 2288 5.674 3.369 5.219 -0.3455 -0.5279 0.1996 17dop H45 2289 5.406 3.468 5.313 1.1158 1.4590 -0.8402 17dop H46 2290 5.440 3.300 5.315 0.0958 1.1792 0.9041 17dop H47 2291 5.214 3.250 4.769 1.6794 1.4198 0.5684 17dop H48 2292 5.164 3.395 4.850 0.1771 0.2391 0.8905 17dop H49 2293 5.024 3.256 4.998 0.4151 -0.6857 0.2558 17dop O6 2294 5.066 3.070 4.898 0.6449 0.0852 -0.3781 17dop C27 2295 4.977 3.003 4.974 0.1860 -0.2024 -0.1528 17dop O8 2296 4.887 3.052 5.041 -0.4103 0.3685 0.3421 17dop C28 2297 4.997 2.858 4.960 0.3793 1.2259 1.1175 17dop H52 2298 4.966 2.805 5.050 0.6983 -0.8959 0.0613 17dop H53 2299 5.104 2.834 4.955 0.2425 0.7732 0.1018 17dop C29 2300 4.913 2.806 4.833 -0.1884 -0.1433 -0.8514 17dop H54 2301 4.811 2.845 4.834 0.2782 1.1781 0.4761 17dop H55 2302 4.922 2.697 4.837 -0.7622 -0.2028 -1.2195 17dop C30 2303 4.968 2.863 4.703 0.0916 -0.0426 0.1512 17dop H56 2304 5.076 2.870 4.688 0.0157 1.8903 0.2182 17dop H57 2305 4.924 2.961 4.683 -0.1388 -0.1631 0.0765 17dop C31 2306 4.921 2.765 4.590 0.0002 0.1540 0.3853 17dop H58 2307 4.816 2.742 4.609 0.3641 0.1054 2.6560 17dop H59 2308 4.975 2.670 4.593 0.1163 0.2131 0.1581 17dop C32 2309 4.927 2.826 4.448 0.0129 0.0385 -0.2320 17dop H60 2310 5.029 2.838 4.414 -0.5403 -1.0946 -2.4924 17dop H61 2311 4.872 2.920 4.453 -0.1452 -0.0858 0.4690 17dop C33 2312 4.853 2.737 4.342 -0.6506 -0.0339 0.1698 17dop H62 2313 4.752 2.723 4.380 -0.4659 4.3334 2.9712 17dop H63 2314 4.901 2.640 4.327 -0.3679 0.1130 0.1316 17dop C34 2315 4.844 2.811 4.211 0.4327 -0.1695 -0.0765 17dop H64 2316 4.945 2.834 4.177 0.1149 -0.2812 -1.1156 17dop H65 2317 4.810 2.911 4.239 0.4172 -0.2302 0.1154 17dop C35 2318 4.752 2.734 4.114 -0.0408 0.2983 -0.1349 17dop H66 2319 4.651 2.773 4.109 0.1700 0.8570 -0.1669 17dop C36 2320 4.795 2.650 4.018 -0.7966 0.3356 -0.7367 17dop H67 2321 4.721 2.607 3.951 -0.4742 -1.6942 0.1199 17dop C37 2322 4.942 2.610 3.991 0.2902 0.6891 0.0932 17dop H68 2323 4.961 2.503 3.988 -0.7548 0.5125 -0.9474 17dop H69 2324 5.005 2.648 4.072 -0.6154 0.2537 1.0214 17dop C38 2325 4.988 2.656 3.856 -0.8247 0.3748 0.8231 17dop H70 2326 4.989 2.765 3.852 2.7447 0.4525 -2.8279 17dop H71 2327 4.922 2.613 3.781 -0.0191 0.5833 -0.0240 17dop C39 2328 5.134 2.623 3.821 -0.6766 -0.3788 -0.6396 17dop H72 2329 5.160 2.523 3.854 2.0902 0.0362 -1.2521 17dop H73 2330 5.202 2.692 3.872 -2.2078 -0.7561 2.0345 17dop C40 2331 5.177 2.636 3.668 0.7656 -0.2805 -0.0907 17dop H74 2332 5.147 2.733 3.629 1.5683 -1.2820 -3.5012 17dop H75 2333 5.115 2.560 3.621 0.1187 -0.0904 0.4370 17dop C41 2334 5.327 2.601 3.640 0.4160 -0.0584 0.0826 17dop H76 2335 5.334 2.492 3.648 -0.1166 -0.0049 1.6410 17dop H77 2336 5.393 2.646 3.715 1.5731 2.4949 -2.2787 17dop C42 2337 5.380 2.645 3.507 -0.8471 0.4134 0.5422 17dop H78 2338 5.345 2.749 3.497 2.2459 1.7194 2.1083 17dop H79 2339 5.337 2.586 3.426 -0.4749 -0.8386 1.2283 17dop C43 2340 5.538 2.637 3.504 -0.6578 0.2270 -0.2615 17dop H80 2341 5.565 2.538 3.540 0.2263 0.4467 -0.2904 17dop H81 2342 5.581 2.711 3.573 -1.2145 0.3630 -0.0591 17dop C44 2343 5.584 2.670 3.354 -0.4396 0.1507 -0.1116 17dop H82 2344 5.690 2.697 3.353 -0.4456 0.1594 -1.4149 17dop H83 2345 5.532 2.759 3.318 -0.0477 0.2313 -0.4799 17dop H84 2346 5.572 2.589 3.282 -1.1926 1.4393 -1.4739 18dop C18 2347 2.097 0.438 3.850 -1.1646 -0.3904 -0.1816 18dop H31 2348 2.080 0.330 3.849 -0.2687 -0.5361 -0.8913 18dop H32 2349 2.124 0.470 3.749 -0.0888 -1.3304 -0.2140 18dop H33 2350 2.004 0.492 3.870 -2.2269 -2.8638 2.1670 18dop C17 2351 2.207 0.477 3.945 0.7150 0.1223 0.2816 18dop H29 2352 2.300 0.439 3.901 0.8363 -0.8019 1.3019 18dop H30 2353 2.214 0.586 3.943 -1.8319 0.3832 1.0704 18dop C16 2354 2.192 0.435 4.092 0.2854 0.0976 0.6647 18dop H27 2355 2.212 0.328 4.103 0.0602 0.1892 2.1939 18dop H28 2356 2.268 0.489 4.148 1.0819 -0.3673 0.0427 18dop C15 2357 2.046 0.455 4.139 0.6722 -0.7727 0.2596 18dop H25 2358 2.024 0.558 4.113 1.4765 -0.8730 -0.9079 18dop H26 2359 1.976 0.389 4.087 -1.4448 0.9049 0.8395 18dop C14 2360 2.044 0.433 4.290 1.0122 0.6484 0.0660 18dop H23 2361 2.062 0.329 4.319 1.9635 0.8325 0.1621 18dop H24 2362 2.096 0.512 4.343 -1.5730 1.8522 0.9596 18dop C13 2363 1.894 0.446 4.332 -0.1969 -0.1926 0.3171 18dop H21 2364 1.865 0.547 4.305 -1.6171 -0.1798 1.7240 18dop H22 2365 1.839 0.377 4.268 -0.9754 0.7124 -0.0157 18dop C12 2366 1.858 0.410 4.477 -0.4770 0.0642 -0.0720 18dop H19 2367 1.753 0.380 4.484 -1.3627 2.9338 0.2315 18dop H20 2368 1.920 0.330 4.519 0.8754 1.4685 0.7272 18dop C11 2369 1.897 0.527 4.573 0.2578 0.6744 0.4244 18dop H17 2370 2.001 0.556 4.558 0.3119 0.4921 0.4632 18dop H18 2371 1.830 0.612 4.555 -2.5473 -1.1365 1.5624 18dop C10 2372 1.895 0.492 4.720 0.0371 -0.2116 -0.9000 18dop H16 2373 1.977 0.431 4.758 0.1739 -0.6815 -1.9307 18dop C9 2374 1.817 0.549 4.816 -0.6185 0.3605 0.8266 18dop H15 2375 1.838 0.527 4.921 0.1951 -2.6071 0.1361 18dop C8 2376 1.713 0.657 4.792 0.1435 0.4684 0.6042 18dop H13 2377 1.683 0.710 4.883 2.2772 -0.8838 2.1791 18dop H14 2378 1.764 0.730 4.728 0.6813 0.1308 0.6356 18dop C7 2379 1.574 0.612 4.732 -0.1838 -0.4790 0.0904 18dop H11 2380 1.596 0.564 4.636 2.6922 3.1805 -1.3068 18dop H12 2381 1.515 0.545 4.796 -1.9220 1.4490 0.6001 18dop C6 2382 1.489 0.734 4.713 -0.0485 0.8073 -0.0110 18dop H9 2383 1.464 0.782 4.808 0.9774 0.4541 0.4573 18dop H10 2384 1.550 0.805 4.656 1.1027 -0.6457 -0.6597 18dop C5 2385 1.365 0.694 4.624 -0.8426 0.1392 -0.2434 18dop H7 2386 1.407 0.646 4.535 2.5491 1.6094 0.3941 18dop H8 2387 1.310 0.617 4.677 1.9608 -2.4600 -0.8342 18dop C4 2388 1.276 0.815 4.586 0.8025 0.2274 -0.1488 18dop H5 2389 1.334 0.896 4.543 0.0599 0.9514 0.1864 18dop H6 2390 1.216 0.780 4.502 -1.3058 -0.6129 1.6053 18dop C3 2391 1.191 0.865 4.703 1.1583 0.6484 0.0050 18dop H3 2392 1.131 0.784 4.746 -0.5106 1.2421 -1.0691 18dop H4 2393 1.259 0.892 4.783 -0.2828 1.6587 0.9561 18dop C2 2394 1.100 0.985 4.660 0.4528 -0.0760 0.3929 18dop H1 2395 1.173 1.051 4.612 -0.4971 1.0931 0.5229 18dop H2 2396 1.031 0.940 4.589 -0.7981 2.2293 0.0296 18dop C1 2397 1.023 1.054 4.767 -0.2694 1.0247 -0.9034 18dop O1 2398 0.919 1.021 4.817 -0.7105 0.1145 0.4213 18dop O7 2399 1.095 1.158 4.813 0.3005 -0.3536 0.0005 18dop C26 2400 1.062 1.241 4.934 -0.6605 0.3579 -0.3006 18dop H50 2401 0.989 1.320 4.917 -0.7551 1.0728 2.9032 18dop H51 2402 1.027 1.161 5.000 -1.1052 -0.1266 -1.0972 18dop C25 2403 1.182 1.332 4.988 0.4261 0.3891 -0.2809 18dop C24 2404 1.156 1.366 5.136 0.4765 0.0996 -0.6483 18dop O4 2405 1.023 1.403 5.169 -0.3790 -0.6857 0.3302 18dop P1 2406 0.984 1.434 5.322 -0.2201 0.1814 -0.1583 18dop O2 2407 0.945 1.308 5.394 -0.3481 -0.1645 -0.0467 18dop O3 2408 1.095 1.507 5.394 -0.2848 -0.1588 0.4075 18dop O5 2409 0.851 1.520 5.323 -0.1756 -0.0327 -0.5925 18dop C23 2410 0.811 1.584 5.448 -0.3257 -0.6664 0.0873 18dop C19 2411 0.693 1.691 5.420 -0.8590 -0.2944 0.7532 18dop N1 2412 0.740 1.833 5.385 -0.3925 0.4039 -0.3934 18dop C20 2413 0.810 1.828 5.250 -0.5946 0.2197 -0.2875 18dop H36 2414 0.743 1.771 5.185 0.5489 -1.4333 -0.0587 18dop H37 2415 0.897 1.763 5.250 -0.7403 -0.0328 1.6961 18dop H38 2416 0.822 1.927 5.205 -1.9983 0.4555 -0.2131 18dop C21 2417 0.842 1.875 5.493 0.3237 -0.6862 -0.2427 18dop H39 2418 0.942 1.834 5.477 0.7541 0.6806 -1.2424 18dop H40 2419 0.798 1.850 5.589 -3.4036 1.3943 -1.2126 18dop H41 2420 0.850 1.984 5.495 0.5125 -0.6817 -1.0452 18dop C22 2421 0.630 1.925 5.398 -0.4938 0.0945 0.1688 18dop H42 2422 0.659 2.030 5.387 0.9179 -0.2929 0.1385 18dop H43 2423 0.573 1.898 5.487 0.3855 1.4602 1.1895 18dop H44 2424 0.569 1.908 5.309 -0.1862 -0.8169 0.1171 18dop H34 2425 0.640 1.671 5.327 0.1569 -1.0889 0.3114 18dop H35 2426 0.627 1.696 5.507 -3.2204 -0.6226 -0.9325 18dop H45 2427 0.771 1.497 5.500 -0.9423 -0.2818 0.2687 18dop H46 2428 0.903 1.623 5.492 0.3433 -0.5277 -1.3440 18dop H47 2429 1.172 1.272 5.190 -0.8514 1.7586 2.8894 18dop H48 2430 1.216 1.444 5.183 -2.3528 0.9950 1.7607 18dop H49 2431 1.273 1.270 4.989 1.2287 1.5218 -1.0958 18dop O6 2432 1.197 1.446 4.895 -0.0148 -0.2221 0.0722 18dop C27 2433 1.303 1.530 4.910 0.2554 0.0307 0.3283 18dop O8 2434 1.399 1.499 4.977 -0.2179 -0.3357 0.0842 18dop C28 2435 1.290 1.666 4.834 -0.1490 0.1166 -0.5214 18dop H52 2436 1.339 1.744 4.892 0.9225 0.2413 -1.5504 18dop H53 2437 1.183 1.689 4.836 -0.4106 -0.6731 -2.4946 18dop C29 2438 1.334 1.658 4.686 0.0290 0.2078 0.0265 18dop H54 2439 1.275 1.579 4.639 1.0709 -0.3950 -0.3219 18dop H55 2440 1.441 1.638 4.671 0.2508 0.4663 1.1466 18dop C30 2441 1.310 1.792 4.622 -0.2385 0.0480 -0.4721 18dop H56 2442 1.334 1.873 4.691 -0.6549 0.9272 -1.3380 18dop H57 2443 1.204 1.807 4.602 -1.1491 -0.2547 3.3894 18dop C31 2444 1.395 1.808 4.496 0.0266 -0.3122 -0.9081 18dop H58 2445 1.404 1.717 4.436 -0.7851 -2.0685 1.5130 18dop H59 2446 1.497 1.825 4.532 -0.6280 1.1179 0.3662 18dop C32 2447 1.334 1.931 4.420 0.3493 0.0260 1.0211 18dop H60 2448 1.347 2.020 4.482 2.4449 0.6572 -0.2415 18dop H61 2449 1.231 1.902 4.400 0.1352 0.4820 1.4405 18dop C33 2450 1.412 1.955 4.291 -1.1358 -0.0048 0.4473 18dop H62 2451 1.509 2.002 4.309 0.0108 -2.2342 0.4001 18dop H63 2452 1.359 2.037 4.243 0.3316 1.4172 1.1535 18dop C34 2453 1.409 1.841 4.187 -0.2758 -0.1258 -0.1142 18dop H64 2454 1.313 1.791 4.180 0.1585 -0.8998 -0.6115 18dop H65 2455 1.480 1.767 4.225 0.6310 0.8891 0.2115 18dop C35 2456 1.466 1.886 4.053 0.2031 0.8845 -0.1714 18dop H66 2457 1.573 1.903 4.057 0.4954 -0.9722 1.4572 18dop C36 2458 1.397 1.920 3.944 0.6831 0.0862 0.2662 18dop H67 2459 1.458 1.944 3.857 2.2671 -1.2010 0.9761 18dop C37 2460 1.246 1.915 3.921 0.3263 0.2804 0.1142 18dop H68 2461 1.216 2.010 3.877 1.6224 1.2610 1.2647 18dop H69 2462 1.192 1.918 4.016 1.8845 1.6484 1.0233 18dop C38 2463 1.185 1.803 3.839 0.5438 -0.5783 -0.4230 18dop H70 2464 1.083 1.842 3.841 0.9788 0.5488 1.3537 18dop H71 2465 1.200 1.706 3.887 -1.5525 -0.0105 1.5608 18dop C39 2466 1.243 1.805 3.695 0.2915 -0.0527 0.2991 18dop H72 2467 1.352 1.796 3.686 0.2263 0.1412 -0.9086 18dop H73 2468 1.218 1.904 3.656 1.2071 -0.1536 -0.5901 18dop C40 2469 1.181 1.684 3.621 -0.3830 -0.4375 0.6846 18dop H74 2470 1.073 1.700 3.616 -0.3830 -0.7431 -1.5827 18dop H75 2471 1.205 1.591 3.672 -0.3963 -0.6548 0.3000 18dop C41 2472 1.234 1.685 3.474 -0.3757 1.0001 -0.3246 18dop H76 2473 1.339 1.655 3.477 -0.6114 0.2151 0.3433 18dop H77 2474 1.229 1.786 3.434 0.8743 1.6132 0.9711 18dop C42 2475 1.159 1.597 3.378 -0.1316 0.3957 -0.1372 18dop H78 2476 1.053 1.625 3.374 -0.0288 0.6578 -1.5236 18dop H79 2477 1.167 1.492 3.409 -0.6353 1.1507 2.7673 18dop C43 2478 1.217 1.604 3.233 -0.4888 -0.2984 0.3458 18dop H80 2479 1.325 1.613 3.226 -0.6469 1.7119 -0.0222 18dop H81 2480 1.182 1.691 3.178 2.2741 -0.2109 -1.4480 18dop C44 2481 1.162 1.485 3.135 0.5233 0.0755 -0.1252 18dop H82 2482 1.059 1.516 3.118 1.1953 2.3020 -0.4295 18dop H83 2483 1.156 1.390 3.190 -0.6018 0.7017 0.8661 18dop H84 2484 1.213 1.477 3.038 0.3843 -1.5064 -0.1113 19dop C18 2485 1.653 2.270 3.259 -0.4126 0.3073 0.2999 19dop H31 2486 1.723 2.285 3.177 -1.6606 1.5807 -0.5854 19dop H32 2487 1.580 2.351 3.249 0.5018 1.6859 3.4533 19dop H33 2488 1.610 2.170 3.251 -0.2801 0.1285 1.5745 19dop C17 2489 1.736 2.291 3.395 0.4066 -0.4394 0.2047 19dop H29 2490 1.817 2.219 3.398 -1.0120 -2.0840 0.2655 19dop H30 2491 1.794 2.383 3.409 -0.2006 -0.0688 0.3074 19dop C16 2492 1.639 2.280 3.516 0.2462 0.1854 0.4884 19dop H27 2493 1.574 2.193 3.507 -2.1933 1.5960 2.8795 19dop H28 2494 1.683 2.263 3.614 -0.6203 -1.7616 0.5839 19dop C15 2495 1.548 2.399 3.534 0.5771 0.0749 -0.2893 19dop H25 2496 1.499 2.418 3.438 -1.2447 -0.4984 0.4804 19dop H26 2497 1.461 2.373 3.595 -1.0598 0.3295 -2.3741 19dop C14 2498 1.625 2.521 3.587 -0.4202 -0.2528 -0.9556 19dop H23 2499 1.719 2.534 3.533 1.0511 -2.1576 0.9890 19dop H24 2500 1.553 2.602 3.569 0.2743 0.4135 -0.7656 19dop C13 2501 1.649 2.519 3.742 -0.6493 0.3225 -0.2666 19dop H21 2502 1.556 2.521 3.800 -0.1975 -1.1179 0.5581 19dop H22 2503 1.685 2.418 3.763 -1.9247 0.3964 2.7118 19dop C12 2504 1.741 2.628 3.792 -0.2248 -0.1223 -0.0066 19dop H19 2505 1.686 2.718 3.765 0.4262 0.0048 -0.9319 19dop H20 2506 1.729 2.629 3.901 -2.8349 1.3760 -0.2232 19dop C11 2507 1.895 2.640 3.748 -0.0783 0.2755 -0.0377 19dop H17 2508 1.918 2.658 3.643 -1.1773 0.0390 -0.3347 19dop H18 2509 1.938 2.730 3.791 -0.0234 -0.1810 0.8751 19dop C10 2510 1.968 2.516 3.794 -0.3106 0.1153 0.6317 19dop H16 2511 1.944 2.421 3.746 -0.3776 0.2950 0.3086 19dop C9 2512 2.059 2.522 3.887 0.0812 0.0992 0.1466 19dop H15 2513 2.126 2.438 3.904 1.2330 0.7737 -0.8634 19dop C8 2514 2.103 2.644 3.963 -0.2323 0.7151 -0.2633 19dop H13 2515 2.175 2.701 3.903 -0.6363 2.5125 0.8728 19dop H14 2516 2.013 2.692 4.003 -1.6309 -1.7108 -0.3493 19dop C7 2517 2.190 2.604 4.082 -0.1523 -0.3817 -0.2379 19dop H11 2518 2.143 2.560 4.170 -0.7277 1.0639 0.2015 19dop H12 2519 2.260 2.526 4.049 -3.2988 -3.4199 -0.3111 19dop C6 2520 2.276 2.718 4.138 -0.4420 0.1383 -0.0017 19dop H9 2521 2.347 2.668 4.205 -0.7775 -0.0246 0.2382 19dop H10 2522 2.331 2.760 4.054 0.1590 -2.2726 -0.9022 19dop C5 2523 2.194 2.818 4.224 -0.0864 0.2201 0.6433 19dop H7 2524 2.127 2.876 4.160 -0.3313 1.3846 1.9090 19dop H8 2525 2.127 2.764 4.291 -0.6951 -2.8864 -2.2233 19dop C4 2526 2.274 2.909 4.317 0.4537 0.0712 -0.4480 19dop H5 2527 2.326 2.850 4.393 2.6778 -0.2501 -2.0988 19dop H6 2528 2.360 2.949 4.262 -1.1619 2.7933 -1.1544 19dop C3 2529 2.201 3.038 4.366 0.1892 0.4944 0.0083 19dop H3 2530 2.181 3.105 4.282 0.3581 -0.1647 -0.5772 19dop H4 2531 2.100 3.022 4.403 0.1769 -0.6213 -0.4637 19dop C2 2532 2.294 3.116 4.462 0.2720 -0.2317 0.9570 19dop H1 2533 2.397 3.085 4.442 0.4644 0.4179 0.9520 19dop H2 2534 2.299 3.220 4.431 -0.3306 0.0573 1.7996 19dop C1 2535 2.254 3.103 4.602 -1.2499 -0.6100 -0.3254 19dop O1 2536 2.200 3.008 4.647 0.1613 -0.2012 0.2625 19dop O7 2537 2.300 3.213 4.674 -0.2124 0.3164 -0.7920 19dop C26 2538 2.247 3.221 4.814 -0.7997 0.5945 -0.1228 19dop H50 2539 2.138 3.221 4.811 -0.9917 -4.0042 -1.9217 19dop H51 2540 2.281 3.131 4.866 1.4350 2.2830 1.4937 19dop C25 2541 2.297 3.349 4.895 0.1659 -0.3325 -0.7384 19dop C24 2542 2.262 3.331 5.045 0.6887 0.5118 0.2303 19dop O4 2543 2.118 3.299 5.056 0.0560 -0.1940 0.6142 19dop P1 2544 2.075 3.253 5.200 0.2197 -0.3704 -0.4787 19dop O2 2545 1.928 3.244 5.225 0.0720 0.1436 -0.1087 19dop O3 2546 2.126 3.120 5.227 0.2415 -0.4696 -0.0749 19dop O5 2547 2.140 3.367 5.292 -0.0983 0.3535 0.3862 19dop C23 2548 2.263 3.347 5.360 0.4087 -0.1017 -0.1204 19dop C19 2549 2.255 3.282 5.500 0.2857 0.7094 -0.3941 19dop N1 2550 2.184 3.348 5.612 0.7285 0.2264 0.1843 19dop C20 2551 2.251 3.481 5.651 0.3804 0.4278 -0.1996 19dop H36 2552 2.354 3.457 5.624 -0.2125 -0.9760 -1.3590 19dop H37 2553 2.242 3.490 5.760 2.3160 1.3996 -0.0823 19dop H38 2554 2.214 3.567 5.596 -0.8074 0.4525 0.5918 19dop C21 2555 2.161 3.243 5.725 -0.1177 -0.6334 0.9811 19dop H39 2556 2.256 3.220 5.774 1.5967 1.7697 -0.9599 19dop H40 2557 2.124 3.149 5.683 -0.3256 -0.6669 1.2364 19dop H41 2558 2.090 3.278 5.800 0.2848 0.6666 0.7684 19dop C22 2559 2.044 3.393 5.567 -0.6887 -0.2382 -0.4714 19dop H42 2560 2.005 3.311 5.507 -0.9991 -0.1240 -0.4239 19dop H43 2561 2.053 3.482 5.505 -0.2568 0.5198 0.6630 19dop H44 2562 1.973 3.408 5.648 1.2442 2.4906 0.8628 19dop H34 2563 2.203 3.187 5.483 -1.6998 1.0809 2.7058 19dop H35 2564 2.355 3.268 5.539 0.6115 -1.4751 -1.7996 19dop H45 2565 2.332 3.301 5.289 0.8017 -0.1425 0.2832 19dop H46 2566 2.300 3.448 5.377 -1.0120 0.5252 -0.6070 19dop H47 2567 2.319 3.244 5.079 -4.0940 -3.0347 0.3915 19dop H48 2568 2.295 3.418 5.101 1.8765 0.0654 0.2439 19dop H49 2569 2.403 3.375 4.882 0.4053 -0.6032 0.6092 19dop O6 2570 2.221 3.466 4.858 0.1482 0.2395 0.1938 19dop C27 2571 2.262 3.590 4.891 0.0201 0.0805 0.3667 19dop O8 2572 2.364 3.614 4.951 -0.4078 0.2025 -0.2568 19dop C28 2573 2.167 3.695 4.842 0.8023 0.7766 0.1228 19dop H52 2574 2.085 3.705 4.914 1.5774 2.0059 0.8750 19dop H53 2575 2.121 3.659 4.750 -1.1433 -0.2726 1.4222 19dop C29 2576 2.242 3.826 4.820 0.1267 -0.2470 -0.7372 19dop H54 2577 2.323 3.816 4.748 1.3394 0.1194 0.5198 19dop H55 2578 2.277 3.855 4.920 -1.0998 -0.8194 -0.1073 19dop C30 2579 2.154 3.947 4.773 -0.5114 -0.1004 -0.6325 19dop H56 2580 2.218 4.036 4.771 2.3754 -2.0435 -1.2996 19dop H57 2581 2.072 3.962 4.843 1.2568 -1.9608 1.9910 19dop C31 2582 2.096 3.925 4.637 0.1721 -0.6120 -0.1223 19dop H58 2583 2.017 3.999 4.620 0.2307 -0.9998 -2.4090 19dop H59 2584 2.048 3.828 4.627 1.4741 -1.2631 -0.1493 19dop C32 2585 2.200 3.953 4.527 0.3845 -0.0461 -0.2108 19dop H60 2586 2.294 3.898 4.529 0.8248 0.6460 -1.0958 19dop H61 2587 2.235 4.056 4.537 -1.2670 0.7577 -2.0566 19dop C33 2588 2.131 3.955 4.394 -0.4665 -0.5717 0.5767 19dop H62 2589 2.044 4.020 4.389 -1.1973 -1.6093 -1.8027 19dop H63 2590 2.098 3.851 4.384 1.5643 -1.6531 3.6185 19dop C34 2591 2.230 3.989 4.274 -0.4226 -0.1798 -0.7243 19dop H64 2592 2.327 3.941 4.286 -0.2968 -0.5373 -2.8110 19dop H65 2593 2.249 4.097 4.283 -1.4635 -0.1216 1.4908 19dop C35 2594 2.176 3.946 4.150 -0.2341 0.7412 0.0956 19dop H66 2595 2.198 3.841 4.132 -0.5378 0.9295 -1.4405 19dop C36 2596 2.124 4.013 4.054 -0.5687 -0.5317 0.0975 19dop H67 2597 2.099 3.962 3.962 -0.6481 1.0026 -0.7737 19dop C37 2598 2.117 4.164 4.055 0.4207 0.4561 -0.5014 19dop H68 2599 2.134 4.206 4.154 0.2506 -1.7817 0.5264 19dop H69 2600 2.016 4.198 4.029 0.8805 1.5028 -1.0111 19dop C38 2601 2.221 4.233 3.954 -0.3015 -0.0401 0.8459 19dop H70 2602 2.197 4.338 3.937 -1.2273 -0.3614 0.0788 19dop H71 2603 2.201 4.187 3.857 1.5658 0.3941 0.2017 19dop C39 2604 2.372 4.215 3.994 -0.2468 -0.0169 0.8728 19dop H72 2605 2.384 4.107 3.998 -0.0645 -0.1702 -1.8553 19dop H73 2606 2.393 4.269 4.086 -2.3955 1.3943 0.6087 19dop C40 2607 2.463 4.274 3.877 0.0869 0.3564 0.5903 19dop H74 2608 2.465 4.383 3.878 -2.4836 0.4702 0.5691 19dop H75 2609 2.428 4.241 3.778 -0.1253 0.8440 0.4940 19dop C41 2610 2.605 4.207 3.896 0.6354 0.8717 0.4649 19dop H76 2611 2.612 4.100 3.878 3.1579 0.8616 1.0618 19dop H77 2612 2.630 4.239 3.997 -2.0347 1.2507 1.0706 19dop C42 2613 2.696 4.270 3.794 -0.4249 -0.2313 -0.5904 19dop H78 2614 2.667 4.375 3.789 1.1548 0.2401 -0.3487 19dop H79 2615 2.679 4.227 3.695 -0.5461 1.1137 -1.1846 19dop C43 2616 2.847 4.258 3.837 0.3836 0.0911 -0.6775 19dop H80 2617 2.890 4.158 3.825 -0.6324 -0.3641 -0.6610 19dop H81 2618 2.854 4.272 3.945 0.9471 -2.5649 -0.2954 19dop C44 2619 2.936 4.357 3.769 0.0157 0.6568 0.0347 19dop H82 2620 2.931 4.342 3.661 0.4853 -0.4721 0.1562 19dop H83 2621 3.042 4.342 3.789 -0.3947 -0.3972 1.5829 19dop H84 2622 2.918 4.461 3.797 1.5202 1.0140 -0.2218 20dop C18 2623 2.115 2.237 3.426 -0.1172 0.3779 -0.2126 20dop H31 2624 2.117 2.190 3.327 1.0927 1.5202 -0.7623 20dop H32 2625 2.073 2.337 3.414 -0.0846 0.5187 0.7786 20dop H33 2626 2.046 2.179 3.488 -0.5032 0.3954 -0.6126 20dop C17 2627 2.259 2.250 3.485 -0.2192 0.2162 0.1203 20dop H29 2628 2.300 2.153 3.515 0.0186 0.9810 2.5228 20dop H30 2629 2.325 2.289 3.408 0.3759 -1.8994 -0.4985 20dop C16 2630 2.263 2.343 3.605 -0.2083 -0.0154 -0.1432 20dop H27 2631 2.217 2.436 3.572 -0.0620 0.0021 -0.2956 20dop H28 2632 2.203 2.297 3.684 -0.5525 -1.1090 -1.0278 20dop C15 2633 2.406 2.359 3.650 0.1413 0.0374 -0.3123 20dop H25 2634 2.443 2.263 3.688 -1.6910 -1.2205 -1.5512 20dop H26 2635 2.470 2.382 3.565 0.0149 -0.0259 -0.4261 20dop C14 2636 2.423 2.459 3.768 -0.1489 0.1476 0.2738 20dop H23 2637 2.406 2.557 3.725 -2.2548 0.6255 2.0422 20dop H24 2638 2.356 2.446 3.853 0.8888 -0.4469 1.0260 20dop C13 2639 2.566 2.449 3.819 -0.4414 0.5455 -0.4269 20dop H21 2640 2.587 2.511 3.906 0.6173 -0.8683 0.3662 20dop H22 2641 2.583 2.346 3.849 2.1855 0.9266 -0.3591 20dop C12 2642 2.677 2.505 3.732 -0.1010 -0.9767 -0.0912 20dop H19 2643 2.708 2.437 3.652 0.0803 0.2804 -1.1209 20dop H20 2644 2.655 2.602 3.688 -0.5296 -0.5295 1.0784 20dop C11 2645 2.811 2.529 3.812 0.3384 0.0860 0.0887 20dop H17 2646 2.797 2.603 3.890 -1.5006 -0.4427 0.3009 20dop H18 2647 2.838 2.439 3.867 3.0071 -1.1294 -2.8950 20dop C10 2648 2.921 2.590 3.720 -0.6695 0.6582 -0.2431 20dop H16 2649 2.964 2.512 3.656 -4.0234 -0.3855 -1.4497 20dop C9 2650 2.967 2.714 3.715 0.4538 -0.5939 -0.0552 20dop H15 2651 3.050 2.731 3.647 0.5894 3.3698 0.8786 20dop C8 2652 2.934 2.839 3.802 0.1429 0.2248 0.6646 20dop H13 2653 2.924 2.929 3.741 1.9566 1.3644 1.9488 20dop H14 2654 2.838 2.827 3.853 0.3519 -0.0571 0.9928 20dop C7 2655 3.051 2.853 3.895 -0.7801 -0.4486 -0.4685 20dop H11 2656 3.092 2.757 3.926 2.4855 0.7548 -0.6788 20dop H12 2657 3.131 2.902 3.840 -0.7043 1.4020 1.1847 20dop C6 2658 3.011 2.953 4.005 -0.0765 -0.7489 0.1557 20dop H9 2659 2.969 3.044 3.961 1.7234 -0.0043 -0.0924 20dop H10 2660 2.936 2.909 4.072 -0.7507 -0.8327 -0.6368 20dop C5 2661 3.136 2.987 4.087 0.1969 0.3035 0.2995 20dop H7 2662 3.172 2.892 4.128 -1.0827 -0.6161 -0.6433 20dop H8 2663 3.221 3.016 4.024 1.6544 -1.4153 1.3752 20dop C4 2664 3.108 3.091 4.196 0.2445 -0.3386 -0.8957 20dop H5 2665 3.107 3.193 4.158 2.5274 0.2236 0.4334 20dop H6 2666 3.009 3.078 4.241 -0.2941 0.8874 -1.6911 20dop C3 2667 3.207 3.083 4.313 -0.0753 -0.2228 -0.4261 20dop H3 2668 3.198 2.980 4.349 -0.1619 -0.5468 -1.3633 20dop H4 2669 3.304 3.102 4.268 -0.1773 0.1801 -0.4773 20dop C2 2670 3.175 3.181 4.426 -0.5344 0.0170 -0.3746 20dop H1 2671 3.209 3.282 4.400 -1.2699 0.4027 0.1562 20dop H2 2672 3.071 3.190 4.458 -0.3446 -0.1231 0.2792 20dop C1 2673 3.241 3.144 4.554 -0.9251 -0.2766 0.3054 20dop O1 2674 3.226 3.037 4.611 0.3995 -0.1549 -0.8943 20dop O7 2675 3.333 3.226 4.600 0.4019 -0.0617 0.4094 20dop C26 2676 3.402 3.196 4.723 -0.4268 -0.5201 -0.0429 20dop H50 2677 3.458 3.288 4.740 1.5229 -1.8523 1.2331 20dop H51 2678 3.333 3.179 4.805 0.4468 -1.9135 0.4561 20dop C25 2679 3.511 3.083 4.708 -0.4172 -0.4367 0.1838 20dop C24 2680 3.570 3.059 4.847 0.0534 -0.3350 -0.1094 20dop O4 2681 3.630 3.185 4.903 -0.0973 0.3572 -0.2999 20dop P1 2682 3.703 3.190 5.041 0.2019 0.2036 0.4458 20dop O2 2683 3.606 3.256 5.130 0.2290 -0.6225 -0.4013 20dop O3 2684 3.698 3.061 5.104 0.2187 0.8309 0.0362 20dop O5 2685 3.844 3.253 5.025 -0.0669 0.0044 0.1466 20dop C23 2686 3.961 3.182 5.079 -0.3941 0.3228 -0.7672 20dop C19 2687 3.960 3.177 5.240 0.2689 -0.2325 0.9253 20dop N1 2688 3.971 3.307 5.306 -0.3054 0.4412 0.2534 20dop C20 2689 4.113 3.358 5.297 -0.2160 -0.3682 0.5183 20dop H36 2690 4.182 3.275 5.311 0.8860 0.8343 2.7425 20dop H37 2691 4.135 3.427 5.378 1.1072 0.0988 -0.2069 20dop H38 2692 4.141 3.406 5.204 0.7768 -2.2651 -0.2191 20dop C21 2693 3.932 3.296 5.459 0.4772 -0.1892 -0.2446 20dop H39 2694 3.834 3.250 5.475 0.7876 -0.5510 0.7005 20dop H40 2695 3.903 3.393 5.499 -0.8773 0.5363 -2.7597 20dop H41 2696 4.011 3.248 5.517 0.1161 0.9499 1.2562 20dop C22 2697 3.887 3.417 5.246 0.1563 0.0675 -0.0193 20dop H42 2698 3.784 3.382 5.239 0.5947 -1.2116 -0.1996 20dop H43 2699 3.936 3.437 5.150 3.3462 -1.1901 1.2145 20dop H44 2700 3.897 3.505 5.309 0.2755 -0.6604 0.9942 20dop H34 2701 3.865 3.132 5.267 -0.1024 0.6686 1.1446 20dop H35 2702 4.040 3.112 5.276 1.6465 -0.7569 -2.5983 20dop H45 2703 3.957 3.076 5.051 -1.6540 0.2090 -0.2182 20dop H46 2704 4.050 3.231 5.040 -0.9415 1.4232 -0.6671 20dop H47 2705 3.482 3.029 4.905 0.8010 -1.9422 0.2449 20dop H48 2706 3.649 2.984 4.844 -0.6665 -1.1482 0.6642 20dop H49 2707 3.460 2.994 4.671 -0.4338 -0.7182 0.8771 20dop O6 2708 3.610 3.131 4.610 -0.0944 -0.0273 0.0324 20dop C27 2709 3.574 3.138 4.476 0.0361 0.0544 0.0286 20dop O8 2710 3.506 3.051 4.425 0.0300 0.0501 0.0520 20dop C28 2711 3.635 3.251 4.401 -0.3430 -0.9221 -0.2353 20dop H52 2712 3.724 3.291 4.451 1.4898 -0.6171 -3.4676 20dop H53 2713 3.560 3.329 4.389 0.3216 -0.3507 -0.7339 20dop C29 2714 3.690 3.207 4.258 -0.4390 -0.3266 -0.9832 20dop H54 2715 3.598 3.189 4.202 -1.4052 -1.5862 0.9079 20dop H55 2716 3.755 3.120 4.267 -0.5273 -0.2087 1.9617 20dop C30 2717 3.772 3.323 4.188 -0.6289 0.3940 0.1543 20dop H56 2718 3.877 3.313 4.219 -1.2258 1.9513 3.0797 20dop H57 2719 3.742 3.423 4.221 -0.8587 0.0224 1.1201 20dop C31 2720 3.752 3.301 4.038 -0.1973 -0.3729 0.0501 20dop H58 2721 3.645 3.310 4.014 0.0302 -1.6304 -1.6561 20dop H59 2722 3.778 3.200 4.005 0.6028 -0.6527 1.4772 20dop C32 2723 3.844 3.389 3.954 0.3870 0.9521 0.2192 20dop H60 2724 3.942 3.360 3.993 -0.5500 -1.3813 1.0475 20dop H61 2725 3.831 3.493 3.984 1.2597 1.2789 -0.4890 20dop C33 2726 3.844 3.375 3.806 -0.1742 -0.9094 -0.0620 20dop H62 2727 3.741 3.401 3.782 -0.1858 2.8452 3.1154 20dop H63 2728 3.867 3.279 3.758 -0.5310 -1.3043 0.5391 20dop C34 2729 3.939 3.477 3.729 -0.4913 1.1607 -0.2564 20dop H64 2730 3.961 3.426 3.635 -0.0807 0.1439 0.3631 20dop H65 2731 4.038 3.495 3.772 0.1633 -2.1471 -0.1109 20dop C35 2732 3.887 3.621 3.704 -0.7782 0.4143 -0.2613 20dop H66 2733 3.934 3.707 3.750 0.8377 -0.2480 -0.5996 20dop C36 2734 3.788 3.643 3.617 -0.7033 -0.4112 0.0770 20dop H67 2735 3.749 3.741 3.592 -2.5827 -1.5056 -1.6309 20dop C37 2736 3.712 3.532 3.532 -0.0187 -0.5069 0.1929 20dop H68 2737 3.769 3.438 3.538 0.7366 -0.2691 -2.2442 20dop H69 2738 3.709 3.563 3.427 0.2638 0.0751 0.3505 20dop C38 2739 3.571 3.520 3.585 0.2375 0.3128 0.3631 20dop H70 2740 3.532 3.621 3.594 -0.9446 -0.1883 1.2157 20dop H71 2741 3.564 3.476 3.685 0.0511 -1.6569 -0.4560 20dop C39 2742 3.477 3.430 3.496 0.0637 -0.3395 -0.6654 20dop H72 2743 3.465 3.483 3.401 -0.3475 -0.8320 -0.8980 20dop H73 2744 3.377 3.426 3.539 0.1595 -1.7956 -0.5484 20dop C40 2745 3.533 3.291 3.460 -0.3092 -0.0265 -0.4965 20dop H74 2746 3.573 3.238 3.547 -1.6111 1.6760 1.2268 20dop H75 2747 3.624 3.308 3.402 -0.9534 -2.0550 -2.2049 20dop C41 2748 3.434 3.188 3.401 0.1132 -0.0033 -0.3135 20dop H76 2749 3.389 3.232 3.312 -0.0148 -0.1452 -0.3240 20dop H77 2750 3.360 3.164 3.478 -0.8303 1.5775 -0.6962 20dop C42 2751 3.490 3.056 3.348 -0.1292 -0.1814 -0.9804 20dop H78 2752 3.526 2.997 3.432 1.2801 1.8231 -0.1055 20dop H79 2753 3.574 3.067 3.279 -1.4031 1.7874 -2.3170 20dop C43 2754 3.380 2.973 3.272 -0.3389 0.0522 -0.7976 20dop H80 2755 3.319 3.041 3.213 -0.1639 1.0368 0.1214 20dop H81 2756 3.315 2.920 3.342 1.6112 -1.3794 0.0501 20dop C44 2757 3.443 2.853 3.190 0.4114 -0.6971 -0.4960 20dop H82 2758 3.495 2.786 3.259 -1.0338 1.4919 3.0147 20dop H83 2759 3.521 2.873 3.117 1.1103 -2.4707 -0.2905 20dop H84 2760 3.372 2.786 3.143 -0.4662 -0.6120 0.6584 21dop C18 2761 4.091 3.894 3.207 0.3760 -0.9085 -0.1299 21dop H31 2762 4.079 3.996 3.169 0.2987 -1.2041 -0.9207 21dop H32 2763 4.029 3.889 3.297 -0.7143 -1.1818 -0.8668 21dop H33 2764 4.039 3.830 3.135 -3.2442 1.8231 -0.2426 21dop C17 2765 4.232 3.844 3.234 -0.0112 0.5987 0.2686 21dop H29 2766 4.237 3.736 3.249 0.5784 0.3930 -1.2565 21dop H30 2767 4.292 3.865 3.145 -2.1102 -1.0630 -1.6317 21dop C16 2768 4.280 3.918 3.362 -0.4103 0.5211 -0.1289 21dop H27 2769 4.254 4.024 3.352 0.6282 0.8492 0.4719 21dop H28 2770 4.228 3.884 3.451 -1.6139 0.5361 -0.8109 21dop C15 2771 4.438 3.902 3.389 0.1616 0.7753 0.0817 21dop H25 2772 4.499 3.923 3.301 -0.6201 0.6419 -0.4928 21dop H26 2773 4.472 3.973 3.466 0.9663 -0.3711 0.8160 21dop C14 2774 4.469 3.759 3.439 0.0141 0.3027 -0.1196 21dop H23 2775 4.412 3.735 3.529 0.8435 -2.4327 -0.2414 21dop H24 2776 4.443 3.683 3.365 -0.4790 1.8502 -1.6158 21dop C13 2777 4.616 3.741 3.471 -0.7284 0.6285 -0.1311 21dop H21 2778 4.677 3.748 3.381 -0.7308 1.5519 -0.0789 21dop H22 2779 4.643 3.828 3.532 1.0433 1.0000 -1.3726 21dop C12 2780 4.656 3.610 3.545 0.6311 -0.1519 -0.0967 21dop H19 2781 4.602 3.603 3.640 2.9416 1.0303 1.4257 21dop H20 2782 4.634 3.525 3.481 -3.1531 1.1042 -0.7570 21dop C11 2783 4.809 3.599 3.572 0.3505 0.5357 0.2924 21dop H17 2784 4.872 3.606 3.483 0.3219 -2.1969 -0.0161 21dop H18 2785 4.842 3.686 3.630 0.5722 0.8616 -0.3010 21dop C10 2786 4.848 3.469 3.635 -0.2842 0.2816 -0.2394 21dop H16 2787 4.875 3.390 3.566 -0.3040 -0.1726 0.2632 21dop C9 2788 4.862 3.452 3.765 0.1907 -0.5538 -0.1289 21dop H15 2789 4.895 3.355 3.802 0.8047 -0.5150 -0.5543 21dop C8 2790 4.834 3.558 3.874 -0.0322 0.3155 -0.1047 21dop H13 2791 4.923 3.593 3.927 -0.6983 2.1542 -0.1092 21dop H14 2792 4.785 3.647 3.833 -1.0614 -0.2090 -0.0517 21dop C7 2793 4.749 3.494 3.987 0.4120 0.5945 -0.4146 21dop H11 2794 4.661 3.444 3.946 2.0201 -1.6347 -1.3708 21dop H12 2795 4.796 3.405 4.029 -0.4175 -0.2049 -1.1325 21dop C6 2796 4.724 3.594 4.102 -0.0548 -0.2110 0.1042 21dop H9 2797 4.815 3.647 4.130 -0.8688 0.9786 0.5548 21dop H10 2798 4.662 3.671 4.057 1.2600 -0.0916 -1.6558 21dop C5 2799 4.654 3.515 4.218 -0.4668 0.2943 -0.3047 21dop H7 2800 4.555 3.484 4.184 0.3796 -0.4774 -2.2485 21dop H8 2801 4.710 3.428 4.252 0.9549 0.6938 -1.4665 21dop C4 2802 4.634 3.616 4.335 -0.1068 0.5621 0.4160 21dop H5 2803 4.735 3.637 4.371 -0.5980 2.8837 0.5732 21dop H6 2804 4.573 3.697 4.297 0.7019 1.1938 0.4334 21dop C3 2805 4.531 3.548 4.434 0.0358 0.0889 -0.2232 21dop H3 2806 4.451 3.487 4.392 -0.1185 -0.4938 0.8919 21dop H4 2807 4.598 3.486 4.494 2.0847 2.5878 0.2484 21dop C2 2808 4.480 3.651 4.537 -0.2806 -0.0970 -0.1669 21dop H1 2809 4.575 3.675 4.586 2.0518 -2.7543 -3.0141 21dop H2 2810 4.445 3.740 4.484 1.8389 1.1985 0.4601 21dop C1 2811 4.378 3.607 4.638 0.0863 0.0095 0.4051 21dop O1 2812 4.359 3.489 4.656 -0.4077 0.6579 0.1359 21dop O7 2813 4.322 3.707 4.704 -0.8049 0.7333 0.0081 21dop C26 2814 4.269 3.681 4.836 0.0079 0.0279 0.5064 21dop H50 2815 4.165 3.648 4.826 -0.2961 1.5508 -3.6252 21dop H51 2816 4.321 3.594 4.876 -1.2901 -2.1745 -2.2206 21dop C25 2817 4.282 3.817 4.906 0.3629 0.3294 1.0962 21dop C24 2818 4.199 3.927 4.818 0.1516 0.3936 0.2744 21dop O4 2819 4.179 4.042 4.903 -0.1457 0.1709 -0.3090 21dop P1 2820 4.063 4.040 5.011 -0.4551 -0.2575 0.0696 21dop O2 2821 3.996 3.912 5.011 -0.0217 0.5636 0.2422 21dop O3 2822 4.108 4.064 5.149 0.1891 -0.0753 -0.2427 21dop O5 2823 3.975 4.156 4.947 0.5900 -0.7679 0.5579 21dop C23 2824 4.006 4.292 4.987 -0.2737 0.0913 0.1464 21dop C19 2825 3.972 4.337 5.126 0.0736 0.2792 -0.1490 21dop N1 2826 3.833 4.326 5.169 -0.3914 0.4137 -0.0541 21dop C20 2827 3.734 4.385 5.077 -0.2090 -0.2339 -0.0155 21dop H36 2828 3.746 4.330 4.983 -2.5555 0.6013 -0.8879 21dop H37 2829 3.764 4.484 5.045 0.5140 -0.6537 -0.6733 21dop H38 2830 3.630 4.378 5.110 -0.9419 2.0597 -1.6029 21dop C21 2831 3.819 4.404 5.299 -0.1723 0.2060 -0.2954 21dop H39 2832 3.883 4.363 5.377 0.7038 -0.3088 -1.2648 21dop H40 2833 3.715 4.395 5.331 0.3766 -1.6978 1.1084 21dop H41 2834 3.834 4.510 5.278 1.8224 -0.8063 -5.3673 21dop C22 2835 3.811 4.176 5.198 -0.0793 -0.3531 -0.4270 21dop H42 2836 3.894 4.144 5.260 -2.1565 2.2426 4.1833 21dop H43 2837 3.805 4.123 5.103 -3.1801 -1.1566 0.1204 21dop H44 2838 3.714 4.170 5.247 -0.9915 0.2229 -2.0854 21dop H34 2839 4.025 4.272 5.195 -0.3450 -1.0200 -1.0207 21dop H35 2840 4.007 4.439 5.142 -2.0642 0.7782 1.7948 21dop H45 2841 4.114 4.290 5.000 -0.3543 -1.4276 0.7935 21dop H46 2842 3.967 4.367 4.917 0.1825 -0.9785 -1.3111 21dop H47 2843 4.254 3.953 4.727 -1.1473 1.4133 -0.2599 21dop H48 2844 4.102 3.883 4.794 -0.3970 0.8987 1.5376 21dop H49 2845 4.230 3.805 5.001 -2.0394 0.3080 -0.1552 21dop O6 2846 4.418 3.867 4.923 0.3300 -0.1539 0.0746 21dop C27 2847 4.517 3.801 4.980 0.4003 -0.6189 0.1988 21dop O8 2848 4.499 3.696 5.032 0.1724 0.0134 0.5860 21dop C28 2849 4.644 3.880 4.988 0.2239 0.4272 -0.5622 21dop H52 2850 4.685 3.860 5.087 -1.5914 -1.2560 -0.0894 21dop H53 2851 4.619 3.986 4.981 -0.4303 0.3068 -0.0415 21dop C29 2852 4.746 3.839 4.871 -0.4776 -0.3432 -0.4613 21dop H54 2853 4.762 3.731 4.862 -1.1728 -0.4191 -0.8283 21dop H55 2854 4.845 3.877 4.897 -0.0093 -1.1019 -1.0810 21dop C30 2855 4.698 3.899 4.736 -0.6542 -0.0095 -0.1142 21dop H56 2856 4.689 4.007 4.750 0.2038 -0.0231 0.6318 21dop H57 2857 4.597 3.869 4.707 -0.5517 0.3486 -0.8698 21dop C31 2858 4.797 3.873 4.630 -0.5155 0.2199 0.8478 21dop H58 2859 4.811 3.765 4.621 1.9767 0.5765 -0.6142 21dop H59 2860 4.892 3.910 4.669 0.2222 -1.8133 1.0817 21dop C32 2861 4.756 3.948 4.498 0.2151 -0.1822 -0.3316 21dop H60 2862 4.741 4.047 4.539 1.0197 -0.8967 1.8041 21dop H61 2863 4.664 3.895 4.471 -0.1516 0.5000 -0.4191 21dop C33 2864 4.852 3.932 4.380 -0.3030 0.4678 0.0231 21dop H62 2865 4.854 3.827 4.349 1.0328 0.2913 0.6533 21dop H63 2866 4.955 3.940 4.415 -0.5383 -2.9719 1.9140 21dop C34 2867 4.824 4.023 4.257 0.0141 -0.1445 -0.1085 21dop H64 2868 4.917 4.024 4.199 1.2305 -4.5495 1.3857 21dop H65 2869 4.818 4.129 4.278 2.3823 0.0174 0.0398 21dop C35 2870 4.704 3.972 4.173 -0.4323 -0.1464 0.7362 21dop H66 2871 4.620 3.951 4.239 -0.6151 1.3665 1.0366 21dop C36 2872 4.715 3.946 4.039 0.5491 0.4332 0.3748 21dop H67 2873 4.626 3.913 3.985 -0.2902 -1.1799 2.6113 21dop C37 2874 4.832 3.978 3.955 -0.2861 0.5617 -0.3339 21dop H68 2875 4.823 3.920 3.863 0.0212 0.1739 -0.1241 21dop H69 2876 4.930 3.947 3.991 -0.8221 -0.0625 0.6286 21dop C38 2877 4.839 4.125 3.935 0.1187 -0.8268 0.1019 21dop H70 2878 4.889 4.173 4.019 1.4362 -2.4230 0.2906 21dop H71 2879 4.738 4.165 3.935 0.6132 0.7167 -3.1378 21dop C39 2880 4.917 4.170 3.811 0.3121 0.3128 -0.0260 21dop H72 2881 4.878 4.114 3.726 0.1040 1.2562 -0.5608 21dop H73 2882 5.016 4.133 3.839 -0.4191 -2.8374 -1.2227 21dop C40 2883 4.918 4.315 3.796 -0.2577 1.0595 -0.5684 21dop H74 2884 4.945 4.357 3.894 -1.9963 -1.1158 0.9371 21dop H75 2885 4.811 4.328 3.778 -0.7651 -1.5211 0.2086 21dop C41 2886 5.012 4.356 3.679 0.6204 -0.1452 0.1218 21dop H76 2887 4.970 4.329 3.582 1.3740 0.0002 -0.2621 21dop H77 2888 5.106 4.302 3.692 -0.1080 -0.9587 2.3518 21dop C42 2889 5.046 4.511 3.665 0.4830 0.2608 0.2633 21dop H78 2890 5.093 4.532 3.762 -0.1636 -1.0579 0.8985 21dop H79 2891 4.949 4.559 3.652 0.8209 0.7730 -0.4195 21dop C43 2892 5.144 4.534 3.543 0.0477 -0.5581 0.1864 21dop H80 2893 5.106 4.499 3.447 -0.3738 0.6461 -0.1117 21dop H81 2894 5.235 4.476 3.558 0.1755 -0.5209 -0.4237 21dop C44 2895 5.189 4.678 3.532 0.7842 -0.6444 0.6629 21dop H82 2896 5.263 4.696 3.454 0.9744 1.4780 1.2878 21dop H83 2897 5.224 4.712 3.629 0.6158 1.5640 0.0123 21dop H84 2898 5.099 4.735 3.506 1.1160 -0.7026 -0.6905 22dop C18 2899 3.161 0.247 3.602 -0.5226 -0.4904 -0.6340 22dop H31 2900 3.214 0.151 3.601 -2.1127 -1.3945 -0.3560 22dop H32 2901 3.179 0.298 3.507 -4.0700 -0.8994 -1.6620 22dop H33 2902 3.053 0.232 3.606 -0.7130 1.0069 0.7678 22dop C17 2903 3.196 0.342 3.723 0.4162 0.4791 -0.1811 22dop H29 2904 3.301 0.370 3.721 0.5126 0.1578 0.3271 22dop H30 2905 3.149 0.440 3.716 1.3069 0.9711 0.5807 22dop C16 2906 3.157 0.284 3.863 -0.8315 0.8354 0.1410 22dop H27 2907 3.162 0.359 3.943 -0.8525 -0.8863 1.8260 22dop H28 2908 3.054 0.250 3.849 -0.9047 1.7802 -1.9047 22dop C15 2909 3.240 0.166 3.915 0.0122 -0.7276 0.9878 22dop H25 2910 3.229 0.091 3.837 -0.4469 0.0990 0.2471 22dop H26 2911 3.345 0.195 3.926 -0.6586 1.4953 2.1512 22dop C14 2912 3.190 0.088 4.034 -1.1983 0.2290 0.2868 22dop H23 2913 3.215 0.134 4.130 0.1633 -0.3248 0.2272 22dop H24 2914 3.081 0.079 4.027 -1.1709 -0.7721 0.9482 22dop C13 2915 3.248 -0.051 4.057 -0.3519 -0.1350 0.0954 22dop H21 2916 3.205 -0.077 4.153 -0.0516 1.5888 0.7298 22dop H22 2917 3.209 -0.123 3.984 1.8709 -1.7391 0.3637 22dop C12 2918 3.398 -0.059 4.049 -0.7507 -0.5437 -0.1814 22dop H19 2919 3.427 -0.038 3.945 -0.2062 -0.0835 0.0573 22dop H20 2920 3.440 0.010 4.122 -2.7367 -1.4049 1.8628 22dop C11 2921 3.451 -0.200 4.078 -0.2342 -0.2583 0.7212 22dop H17 2922 3.425 -0.213 4.184 1.4832 0.1109 1.2171 22dop H18 2923 3.397 -0.273 4.017 1.4720 -1.7878 0.9644 22dop C10 2924 3.603 -0.212 4.059 -1.2691 -0.4019 0.0966 22dop H16 2925 3.645 -0.141 3.988 1.3465 -0.3430 1.5671 22dop C9 2926 3.682 -0.302 4.115 -0.0820 0.6425 0.0477 22dop H15 2927 3.788 -0.313 4.093 0.1949 -0.6522 1.8201 22dop C8 2928 3.637 -0.416 4.203 0.1755 -0.1766 -0.2420 22dop H13 2929 3.535 -0.435 4.167 0.3634 1.1261 -1.5061 22dop H14 2930 3.699 -0.503 4.178 0.3362 0.1526 -0.9906 22dop C7 2931 3.645 -0.398 4.352 0.2310 0.0501 -0.5155 22dop H11 2932 3.587 -0.311 4.384 -1.3033 -0.9329 -0.5355 22dop H12 2933 3.610 -0.492 4.396 -0.5747 0.1349 -0.9489 22dop C6 2934 3.795 -0.378 4.391 0.0520 -0.0931 0.3123 22dop H9 2935 3.859 -0.443 4.330 -0.1113 0.6977 -0.7496 22dop H10 2936 3.818 -0.276 4.358 1.1597 -0.9870 -1.8742 22dop C5 2937 3.826 -0.386 4.537 -0.3734 -0.4359 0.5841 22dop H7 2938 3.775 -0.303 4.587 1.0306 0.7823 0.0865 22dop H8 2939 3.799 -0.482 4.581 -3.7826 -0.3512 -0.9999 22dop C4 2940 3.979 -0.377 4.546 -0.1640 0.4521 0.5484 22dop H5 2941 4.029 -0.452 4.484 2.7792 2.8504 -0.2403 22dop H6 2942 4.018 -0.278 4.521 2.0258 -0.6922 -0.9151 22dop C3 2943 4.022 -0.420 4.689 -0.4506 -0.2666 -0.0889 22dop H3 2944 3.951 -0.390 4.766 0.7039 -1.7046 1.6041 22dop H4 2945 4.041 -0.527 4.696 -0.6423 -0.2819 0.1686 22dop C2 2946 4.158 -0.353 4.720 0.7665 0.1373 0.0498 22dop H1 2947 4.225 -0.359 4.634 -0.5913 -0.4066 -0.9992 22dop H2 2948 4.145 -0.248 4.746 1.9977 0.3198 -0.0086 22dop C1 2949 4.229 -0.417 4.844 0.6385 -0.0661 -0.8030 22dop O1 2950 4.175 -0.437 4.955 -0.2999 0.7813 -0.4430 22dop O7 2951 4.368 -0.436 4.832 0.5510 -0.1195 0.0169 22dop C26 2952 4.436 -0.521 4.923 0.6719 0.2057 -0.0727 22dop H50 2953 4.544 -0.503 4.914 0.3157 2.4376 -0.2806 22dop H51 2954 4.405 -0.494 5.024 0.2959 -2.0772 0.4740 22dop C25 2955 4.408 -0.670 4.886 -0.7706 -0.0929 0.5298 22dop C24 2956 4.441 -0.769 4.998 0.1943 -0.5367 -0.5043 22dop O4 2957 4.533 -0.723 5.098 0.2751 -0.4631 -0.0238 22dop P1 2958 4.527 -0.796 5.235 0.3462 0.2173 -0.1993 22dop O2 2959 4.414 -0.745 5.320 -0.1702 0.4599 -0.3934 22dop O3 2960 4.487 -0.941 5.231 0.1047 -0.7623 0.0901 22dop O5 2961 4.680 -0.783 5.281 0.1080 -0.9825 -0.1647 22dop C23 2962 4.718 -0.656 5.339 0.5770 0.8662 -0.2284 22dop C19 2963 4.833 -0.692 5.435 -0.5732 0.0685 -0.0296 22dop N1 2964 4.887 -0.572 5.517 -0.4857 -0.1257 -0.1133 22dop C20 2965 4.965 -0.480 5.424 -0.2682 0.0407 -0.5143 22dop H36 2966 5.002 -0.551 5.350 -1.6053 -1.0142 -0.2148 22dop H37 2967 5.045 -0.429 5.478 -0.5686 -1.3880 1.4095 22dop H38 2968 4.912 -0.398 5.377 -0.6776 0.3869 0.5188 22dop C21 2969 4.990 -0.623 5.614 0.1249 0.5788 -0.3760 22dop H39 2970 5.058 -0.555 5.665 0.1662 -0.6450 1.2903 22dop H40 2971 5.050 -0.692 5.554 0.9558 2.6013 -2.0225 22dop H41 2972 4.937 -0.679 5.691 -1.4887 1.3222 -0.8981 22dop C22 2973 4.783 -0.499 5.590 0.1380 0.0880 -0.3824 22dop H42 2974 4.753 -0.564 5.672 2.0375 -1.8001 -1.0645 22dop H43 2975 4.708 -0.464 5.518 -0.6135 -1.8591 -0.6137 22dop H44 2976 4.830 -0.413 5.638 3.0375 -1.6188 0.0889 22dop H34 2977 4.794 -0.760 5.511 1.9646 -0.9781 0.4199 22dop H35 2978 4.914 -0.748 5.389 -0.4961 0.2878 -0.1633 22dop H45 2979 4.747 -0.591 5.256 -0.3667 0.9651 -0.4892 22dop H46 2980 4.627 -0.620 5.386 -0.6113 -0.7470 -1.1859 22dop H47 2981 4.349 -0.779 5.056 0.5927 0.2272 0.2727 22dop H48 2982 4.464 -0.869 4.960 -0.5422 0.1430 -2.8946 22dop H49 2983 4.305 -0.672 4.851 -0.2618 1.7173 -1.2870 22dop O6 2984 4.500 -0.699 4.776 -0.0937 -0.6849 -0.4447 22dop C27 2985 4.459 -0.672 4.651 -0.1330 -0.3698 0.1669 22dop O8 2986 4.352 -0.628 4.614 0.8266 0.5618 -0.4680 22dop C28 2987 4.566 -0.701 4.546 0.0319 0.3120 0.3867 22dop H52 2988 4.524 -0.750 4.458 -0.5200 1.5590 -0.0792 22dop H53 2989 4.650 -0.762 4.579 2.2161 3.1007 0.3843 22dop C29 2990 4.626 -0.572 4.485 0.2370 0.3370 -0.1459 22dop H54 2991 4.642 -0.493 4.559 2.6469 0.8155 -1.0767 22dop H55 2992 4.553 -0.537 4.412 0.2916 0.3384 -0.2003 22dop C30 2993 4.757 -0.603 4.414 -0.1106 -0.3671 -0.5922 22dop H56 2994 4.750 -0.677 4.335 2.2573 -1.8450 0.4680 22dop H57 2995 4.833 -0.638 4.484 0.1073 -0.7504 -1.0204 22dop C31 2996 4.814 -0.468 4.357 0.4070 0.2554 0.5338 22dop H58 2997 4.870 -0.412 4.432 0.8001 -1.7504 1.8082 22dop H59 2998 4.725 -0.407 4.337 -0.4082 -0.9944 0.2105 22dop C32 2999 4.914 -0.487 4.240 0.4408 0.0409 -0.0823 22dop H60 3000 4.877 -0.556 4.163 -1.8122 0.7007 0.3355 22dop H61 3001 5.003 -0.533 4.282 -0.5295 -1.7778 0.0892 22dop C33 3002 4.946 -0.354 4.171 0.3467 -0.0752 -0.1717 22dop H62 3003 5.037 -0.369 4.113 -0.5097 -0.8511 -1.3778 22dop H63 3004 4.966 -0.277 4.246 -0.3800 -0.1252 0.0901 22dop C34 3005 4.835 -0.308 4.068 -0.6692 -0.2793 -0.1452 22dop H64 3006 4.807 -0.402 4.020 -1.7102 1.2088 -2.6791 22dop H65 3007 4.886 -0.248 3.992 1.1837 0.0165 1.2864 22dop C35 3008 4.710 -0.236 4.130 -0.5255 -0.6918 0.6211 22dop H66 3009 4.618 -0.293 4.122 -1.2264 0.6167 -1.2388 22dop C36 3010 4.705 -0.121 4.197 -0.4120 0.3448 0.5081 22dop H67 3011 4.612 -0.090 4.244 0.8750 1.0050 2.7578 22dop C37 3012 4.820 -0.021 4.208 -0.5372 -0.0936 -0.6104 22dop H68 3013 4.796 0.076 4.164 -0.7102 -0.7925 -2.1265 22dop H69 3014 4.911 -0.059 4.162 -1.3165 -0.1164 -2.1825 22dop C38 3015 4.853 0.002 4.359 -0.1681 -0.3381 1.2009 22dop H70 3016 4.867 -0.096 4.405 2.0893 -1.1611 -1.0414 22dop H71 3017 4.772 0.053 4.413 0.1857 0.9487 0.5701 22dop C39 3018 4.981 0.083 4.382 -0.2365 -0.3769 0.0982 22dop H72 3019 4.976 0.186 4.349 0.5152 -0.3302 0.1154 22dop H73 3020 5.053 0.041 4.311 1.9188 0.6443 1.5769 22dop C40 3021 5.038 0.073 4.528 0.4070 0.2314 0.2892 22dop H74 3022 5.145 0.095 4.519 0.8368 -2.2538 -1.6682 22dop H75 3023 5.036 -0.033 4.554 0.6616 0.1927 0.1528 22dop C41 3024 4.960 0.146 4.636 0.1428 -0.8877 0.4106 22dop H76 3025 4.984 0.121 4.740 1.1668 -0.1976 0.3629 22dop H77 3026 4.855 0.119 4.625 -0.0765 0.0259 0.1640 22dop C42 3027 4.983 0.297 4.621 0.5615 -0.3853 -0.5612 22dop H78 3028 4.953 0.324 4.520 0.3550 -2.3368 -1.0679 22dop H79 3029 5.088 0.314 4.646 0.9151 -0.8629 -1.7016 22dop C43 3030 4.897 0.361 4.730 -0.4992 0.1732 0.1409 22dop H80 3031 4.915 0.314 4.826 0.8879 -0.7012 -0.5090 22dop H81 3032 4.793 0.354 4.698 -0.6406 -1.9826 0.9556 22dop C44 3033 4.938 0.509 4.737 0.8943 0.0766 -0.2258 22dop H82 3034 4.874 0.564 4.807 0.2813 -0.3949 -0.4032 22dop H83 3035 4.933 0.558 4.639 -0.0358 0.9113 0.2086 22dop H84 3036 5.036 0.515 4.785 0.1636 -1.2982 1.5240 23dop C18 3037 1.019 2.082 3.405 -0.5229 -0.3268 -0.8434 23dop H31 3038 0.959 2.008 3.350 -2.4970 -0.3232 1.1632 23dop H32 3039 1.123 2.052 3.391 0.1169 1.3684 0.0117 23dop H33 3040 1.023 2.182 3.363 0.3418 -0.7936 -1.9469 23dop C17 3041 0.987 2.083 3.558 -0.7066 -0.0172 0.1341 23dop H29 3042 0.975 1.983 3.599 0.1518 -0.6692 -1.1730 23dop H30 3043 1.071 2.128 3.612 -1.7250 0.8683 1.0316 23dop C16 3044 0.869 2.171 3.594 -0.3282 -0.3380 0.0421 23dop H27 3045 0.878 2.268 3.545 -0.3353 -0.0426 0.6126 23dop H28 3046 0.771 2.128 3.574 -0.4481 -0.9332 1.7399 23dop C15 3047 0.869 2.204 3.746 0.0268 -0.4625 -1.0917 23dop H25 3048 0.863 2.109 3.800 1.0443 0.3470 0.5156 23dop H26 3049 0.963 2.250 3.776 -1.1210 2.4803 -1.6520 23dop C14 3050 0.739 2.290 3.778 0.0528 -0.0265 -0.0012 23dop H23 3051 0.733 2.389 3.733 -0.8048 -0.3048 -0.5294 23dop H24 3052 0.652 2.237 3.738 0.3148 0.4766 -1.2964 23dop C13 3053 0.705 2.293 3.931 -0.0014 -0.8398 -0.3779 23dop H21 3054 0.699 2.187 3.956 1.5352 -0.8532 -0.0337 23dop H22 3055 0.774 2.347 3.995 -1.5512 0.6609 0.0873 23dop C12 3056 0.558 2.352 3.964 -0.5426 -0.1080 0.2410 23dop H19 3057 0.546 2.457 3.934 -1.5121 0.0696 1.2048 23dop H20 3058 0.485 2.299 3.903 -0.9398 0.9453 -0.2383 23dop C11 3059 0.525 2.354 4.115 0.0623 -0.5290 0.4711 23dop H17 3060 0.577 2.266 4.153 4.0826 1.1337 -0.5610 23dop H18 3061 0.576 2.433 4.172 0.2321 0.6214 -1.2174 23dop C10 3062 0.379 2.347 4.137 0.5329 -0.2195 0.0708 23dop H16 3063 0.322 2.262 4.101 -1.4203 1.5626 -1.2214 23dop C9 3064 0.302 2.441 4.181 -0.2523 -0.4798 -0.3696 23dop H15 3065 0.194 2.425 4.186 0.0385 -2.3953 0.3035 23dop C8 3066 0.335 2.571 4.252 -0.3775 -0.5767 -0.1504 23dop H13 3067 0.441 2.590 4.235 -0.7844 1.7442 -0.4833 23dop H14 3068 0.287 2.653 4.198 -0.7231 -0.2762 0.6051 23dop C7 3069 0.311 2.580 4.401 0.5932 0.4603 0.6373 23dop H11 3070 0.204 2.570 4.421 0.2297 2.9703 0.2451 23dop H12 3071 0.362 2.496 4.449 -2.4644 -1.1417 1.3189 23dop C6 3072 0.363 2.709 4.464 -0.4348 -0.6818 0.1361 23dop H9 3073 0.457 2.746 4.424 -1.1724 1.4542 0.1988 23dop H10 3074 0.301 2.797 4.441 -0.1871 -0.0322 1.8048 23dop C5 3075 0.366 2.705 4.621 -0.1997 -0.0896 -0.1326 23dop H7 3076 0.268 2.670 4.652 -0.9294 0.1946 -2.0099 23dop H8 3077 0.449 2.639 4.648 -1.5043 -1.2320 1.2557 23dop C4 3078 0.397 2.840 4.699 0.4322 0.2198 0.4539 23dop H5 3079 0.482 2.896 4.659 0.3010 0.7372 0.8941 23dop H6 3080 0.310 2.906 4.696 0.7558 0.6239 -0.3459 23dop C3 3081 0.431 2.810 4.848 -0.5851 1.3385 -0.2294 23dop H3 3082 0.349 2.742 4.871 -1.6404 1.8903 -2.1660 23dop H4 3083 0.529 2.760 4.845 0.1485 2.7270 0.1669 23dop C2 3084 0.433 2.946 4.932 0.1544 -0.1580 0.4640 23dop H1 3085 0.494 3.021 4.881 -1.6985 1.9633 1.2333 23dop H2 3086 0.334 2.991 4.934 0.6001 1.0091 -1.4284 23dop C1 3087 0.477 2.916 5.077 0.2863 -0.3747 -0.1922 23dop O1 3088 0.414 2.854 5.164 -0.3697 0.3672 -0.3026 23dop O7 3089 0.602 2.972 5.101 0.1651 -0.3741 -0.3901 23dop C26 3090 0.665 2.969 5.236 0.2769 1.0244 -0.0741 23dop H50 3091 0.752 3.034 5.245 -0.7983 2.3656 1.2531 23dop H51 3092 0.589 3.006 5.305 1.6181 3.0254 0.4108 23dop C25 3093 0.698 2.823 5.283 0.1382 0.5015 -0.1829 23dop C24 3094 0.787 2.793 5.415 0.8102 -0.6648 0.1762 23dop O4 3095 0.722 2.880 5.517 -0.0812 0.2501 1.0729 23dop P1 3096 0.771 2.860 5.666 0.3201 0.2832 0.0086 23dop O2 3097 0.668 2.881 5.773 -0.5973 -0.1032 -0.5114 23dop O3 3098 0.802 2.715 5.685 -0.0313 0.0815 0.3769 23dop O5 3099 0.894 2.951 5.659 -0.3785 0.2922 -0.0124 23dop C23 3100 0.905 3.051 5.761 0.0518 0.4057 -0.3734 23dop C19 3101 1.020 3.141 5.721 -0.6966 -0.2697 -0.0341 23dop N1 3102 1.069 3.240 5.825 -0.1003 0.0342 -0.2942 23dop C20 3103 1.144 3.173 5.939 0.1631 0.3928 0.4032 23dop H36 3104 1.089 3.084 5.969 0.7776 -0.2974 -0.4585 23dop H37 3105 1.176 3.244 6.015 1.3617 3.4337 -2.6805 23dop H38 3106 1.232 3.128 5.893 1.5747 0.7237 2.6309 23dop C21 3107 0.958 3.324 5.881 0.6195 0.3531 0.9181 23dop H39 3108 0.889 3.263 5.939 -2.2952 1.7884 -0.8426 23dop H40 3109 0.919 3.377 5.795 2.5230 0.3915 0.0315 23dop H41 3110 0.996 3.404 5.945 1.1590 -1.5620 3.1497 23dop C22 3111 1.152 3.334 5.748 0.2819 0.2038 0.7625 23dop H42 3112 1.248 3.286 5.729 1.0265 2.0115 -0.2368 23dop H43 3113 1.161 3.435 5.789 -0.6109 0.2733 0.8168 23dop H44 3114 1.103 3.343 5.651 -2.5477 -1.2959 1.9152 23dop H34 3115 1.102 3.073 5.697 -0.6434 0.1600 -1.1246 23dop H35 3116 0.998 3.193 5.628 -1.7873 -1.0614 -0.2413 23dop H45 3117 0.813 3.110 5.761 0.6219 1.3795 1.5163 23dop H46 3118 0.911 3.007 5.861 -0.0854 -1.2085 -1.0455 23dop H47 3119 0.770 2.690 5.447 0.2678 -1.2738 -1.9038 23dop H48 3120 0.890 2.821 5.392 0.7047 -0.5010 -0.0949 23dop H49 3121 0.607 2.767 5.305 -0.5656 2.3021 1.8065 23dop O6 3122 0.755 2.751 5.170 -0.2800 0.6360 0.1597 23dop C27 3123 0.863 2.793 5.102 0.0197 -0.1341 0.6549 23dop O8 3124 0.930 2.894 5.102 -0.0766 0.0560 0.1588 23dop C28 3125 0.906 2.678 5.014 -0.2752 0.0951 -0.2825 23dop H52 3126 0.898 2.584 5.069 0.4885 -0.0345 -0.3819 23dop H53 3127 1.009 2.687 4.980 -0.9587 -2.1421 -3.3731 23dop C29 3128 0.814 2.675 4.884 0.4731 -0.2420 0.5436 23dop H54 3129 0.808 2.775 4.840 -1.0344 -1.5405 -2.4462 23dop H55 3130 0.709 2.648 4.895 0.6184 -0.6528 0.9267 23dop C30 3131 0.872 2.591 4.769 -0.0743 -0.6355 -0.7336 23dop H56 3132 0.858 2.484 4.786 -0.5968 -0.1842 2.2495 23dop H57 3133 0.979 2.609 4.768 -0.2175 0.4585 0.7501 23dop C31 3134 0.813 2.632 4.632 0.4740 -0.3432 -0.7055 23dop H58 3135 0.823 2.740 4.624 -0.9680 -0.2006 -0.7880 23dop H59 3136 0.705 2.615 4.640 -0.0992 2.7056 -0.8318 23dop C32 3137 0.873 2.562 4.506 0.4381 -0.1369 -0.2399 23dop H60 3138 0.851 2.456 4.515 -0.6263 0.0913 -0.1073 23dop H61 3139 0.982 2.576 4.506 0.5333 -0.6865 1.4269 23dop C33 3140 0.823 2.611 4.374 -0.1539 0.3546 0.9239 23dop H62 3141 0.839 2.719 4.379 -1.0622 0.4686 1.5409 23dop H63 3142 0.716 2.597 4.360 -0.2003 1.1055 0.4895 23dop C34 3143 0.895 2.553 4.246 -0.3208 0.2203 0.1101 23dop H64 3144 0.877 2.447 4.229 1.0908 -0.1105 0.5190 23dop H65 3145 1.003 2.569 4.258 -0.0207 0.4152 -2.3127 23dop C35 3146 0.843 2.619 4.121 0.0786 -0.1291 0.4203 23dop H66 3147 0.760 2.568 4.073 -1.4571 1.8685 0.8500 23dop C36 3148 0.886 2.735 4.067 -0.3992 0.1107 -0.2041 23dop H67 3149 0.835 2.771 3.978 -1.7416 -1.5104 -0.1439 23dop C37 3150 1.000 2.822 4.120 -0.1488 0.8122 0.2947 23dop H68 3151 1.009 2.842 4.227 -1.8306 -1.1497 0.8581 23dop H69 3152 0.978 2.924 4.088 -1.0378 1.2366 2.1474 23dop C38 3153 1.141 2.782 4.058 -0.4044 0.5145 -0.1428 23dop H70 3154 1.127 2.754 3.954 -0.1593 -0.4098 0.0554 23dop H71 3155 1.175 2.691 4.108 -0.7843 0.8477 0.7584 23dop C39 3156 1.251 2.899 4.083 0.3590 0.1392 -0.6065 23dop H72 3157 1.261 2.916 4.191 -1.9280 -1.3192 -0.0863 23dop H73 3158 1.227 2.992 4.031 -1.6624 0.9676 1.6196 23dop C40 3159 1.391 2.849 4.043 -0.1919 0.4064 -0.2313 23dop H74 3160 1.394 2.824 3.937 2.6468 -1.0762 0.0919 23dop H75 3161 1.418 2.758 4.098 -1.2648 0.0618 -0.2513 23dop C41 3162 1.483 2.964 4.097 0.2455 -0.8802 0.3219 23dop H76 3163 1.471 2.972 4.205 0.0216 -1.9022 0.3891 23dop H77 3164 1.454 3.059 4.053 -1.4228 -1.2708 0.5021 23dop C42 3165 1.634 2.931 4.075 0.5116 0.0776 -0.1993 23dop H78 3166 1.657 2.894 3.975 1.5112 2.8492 -1.0756 23dop H79 3167 1.659 2.851 4.146 -0.9486 0.4061 0.7231 23dop C43 3168 1.719 3.051 4.101 0.0377 0.2819 -0.2470 23dop H80 3169 1.698 3.091 4.200 -1.9701 1.9107 -1.2336 23dop H81 3170 1.693 3.124 4.024 -0.3443 -0.3548 -0.7257 23dop C44 3171 1.869 3.007 4.096 0.3715 -0.7108 -0.0479 23dop H82 3172 1.934 3.088 4.130 1.0218 -0.8144 -1.0166 23dop H83 3173 1.898 2.978 3.995 -1.1043 -3.3052 0.1893 23dop H84 3174 1.899 2.911 4.138 2.1163 -0.5029 -0.7098 24dop C18 3175 1.114 2.416 3.932 0.4549 -0.1528 0.1111 24dop H31 3176 1.024 2.411 3.870 -0.8487 -1.2770 1.9697 24dop H32 3177 1.125 2.520 3.963 -2.4263 0.0392 0.7931 24dop H33 3178 1.102 2.345 4.015 0.8441 -0.1625 0.1609 24dop C17 3179 1.237 2.382 3.850 0.3260 0.3834 0.4054 24dop H29 3180 1.207 2.294 3.792 1.4166 -0.5660 1.2176 24dop H30 3181 1.257 2.466 3.784 -0.6124 -0.3761 -0.8966 24dop C16 3182 1.364 2.345 3.925 0.0440 -0.1508 0.4009 24dop H27 3183 1.350 2.246 3.970 0.0840 -0.4593 -0.2561 24dop H28 3184 1.442 2.319 3.854 -2.4215 -5.0688 -1.0297 24dop C15 3185 1.399 2.465 4.016 0.1096 -0.0353 0.1910 24dop H25 3186 1.393 2.563 3.968 1.1612 1.0550 2.2047 24dop H26 3187 1.326 2.472 4.097 -2.2738 -0.5372 -1.7538 24dop C14 3188 1.539 2.444 4.089 -0.5912 -0.2083 0.5729 24dop H23 3189 1.618 2.416 4.019 0.3979 -1.7314 2.2416 24dop H24 3190 1.564 2.541 4.132 -1.0725 0.3170 -0.3009 24dop C13 3191 1.529 2.321 4.184 -0.6070 0.7858 -0.3300 24dop H21 3192 1.431 2.308 4.230 0.3719 -0.3775 1.5657 24dop H22 3193 1.560 2.234 4.126 1.2496 0.7751 0.6003 24dop C12 3194 1.622 2.339 4.297 0.9406 -0.3080 0.1521 24dop H19 3195 1.645 2.244 4.346 1.7042 -0.2477 -0.0782 24dop H20 3196 1.715 2.378 4.256 1.1795 -0.0558 0.9155 24dop C11 3197 1.566 2.446 4.407 0.1006 -0.3189 0.0944 24dop H17 3198 1.558 2.537 4.347 0.9719 0.2464 0.7973 24dop H18 3199 1.472 2.409 4.449 0.4740 -2.1466 -0.6137 24dop C10 3200 1.679 2.459 4.508 0.2406 0.2375 0.2034 24dop H16 3201 1.679 2.384 4.588 1.0880 0.5212 0.4714 24dop C9 3202 1.778 2.545 4.503 -0.0976 -0.0268 -0.5224 24dop H15 3203 1.863 2.548 4.570 -0.9614 1.8107 0.5598 24dop C8 3204 1.792 2.645 4.395 0.1356 -0.8023 -0.5190 24dop H13 3205 1.898 2.660 4.373 -0.0955 0.0143 -1.1384 24dop H14 3206 1.751 2.604 4.302 2.4912 -2.4389 -0.9649 24dop C7 3207 1.729 2.780 4.425 -0.2274 -0.5856 -0.5167 24dop H11 3208 1.749 2.850 4.345 -1.8241 -0.4446 -0.8335 24dop H12 3209 1.621 2.768 4.432 -0.1902 -0.5898 0.0777 24dop C6 3210 1.790 2.836 4.558 -0.0681 0.0455 -0.3104 24dop H9 3211 1.736 2.814 4.650 1.4939 0.8727 0.8390 24dop H10 3212 1.893 2.801 4.560 -0.3573 -0.8667 -0.8883 24dop C5 3213 1.799 2.988 4.556 0.9226 1.0948 -0.2086 24dop H7 3214 1.856 3.028 4.641 0.7450 -0.9930 0.9627 24dop H8 3215 1.850 3.010 4.462 2.0448 -0.0466 0.0930 24dop C4 3216 1.661 3.059 4.560 -0.0395 -0.0346 0.7801 24dop H5 3217 1.666 3.166 4.541 -2.2703 0.3371 1.9596 24dop H6 3218 1.598 3.013 4.483 0.5168 0.4834 -0.0048 24dop C3 3219 1.609 3.055 4.705 0.3794 0.5488 0.0741 24dop H3 3220 1.602 2.950 4.735 0.8639 0.2291 -0.8724 24dop H4 3221 1.683 3.107 4.766 2.1532 -1.1628 -0.5116 24dop C2 3222 1.468 3.115 4.713 0.1014 -0.3337 0.0718 24dop H1 3223 1.469 3.223 4.693 2.5694 -0.5811 -1.5509 24dop H2 3224 1.404 3.063 4.641 -2.1010 -0.2803 1.8842 24dop C1 3225 1.389 3.089 4.835 0.6546 0.0535 -0.5393 24dop O1 3226 1.413 2.992 4.917 -0.2319 -0.1805 -0.0048 24dop O7 3227 1.295 3.183 4.856 -0.0362 0.0120 -0.5739 24dop C26 3228 1.202 3.166 4.965 -0.1147 0.1217 0.1991 24dop H50 3229 1.146 3.073 4.959 1.2314 -0.8425 1.7097 24dop H51 3230 1.267 3.165 5.052 1.4922 -1.6464 -0.9537 24dop C25 3231 1.112 3.290 4.972 -0.2965 0.1173 0.5193 24dop C24 3232 1.109 3.351 5.113 -0.2576 0.5565 0.2003 24dop O4 3233 1.043 3.259 5.198 -0.6691 0.0743 -0.1223 24dop P1 3234 1.059 3.268 5.359 -0.1217 -0.1897 -0.0308 24dop O2 3235 1.137 3.381 5.424 0.0739 -0.1860 0.3333 24dop O3 3236 0.928 3.250 5.421 0.0987 0.4070 -0.0973 24dop O5 3237 1.141 3.133 5.386 -0.5396 0.0292 0.4063 24dop C23 3238 1.073 3.011 5.383 0.6929 0.1789 0.6609 24dop C19 3239 1.168 2.890 5.415 -0.1200 -0.0155 0.1342 24dop N1 3240 1.286 2.874 5.315 0.6977 -0.2022 0.0768 24dop C20 3241 1.396 2.968 5.345 0.0119 0.7505 0.0110 24dop H36 3242 1.464 2.952 5.261 0.1186 -1.1055 0.3974 24dop H37 3243 1.437 2.938 5.441 -0.6917 0.4997 0.2446 24dop H38 3244 1.355 3.069 5.345 -1.1764 0.2960 0.8888 24dop C21 3245 1.244 2.888 5.172 -0.5918 -0.5424 -0.1292 24dop H39 3246 1.339 2.871 5.120 -0.1991 -2.4580 1.1067 24dop H40 3247 1.210 2.991 5.165 -2.9168 -1.3751 -3.5634 24dop H41 3248 1.164 2.821 5.140 -0.8250 0.1483 -1.0054 24dop C22 3249 1.339 2.734 5.335 0.6260 0.0734 0.2613 24dop H42 3250 1.447 2.735 5.318 0.5097 -1.7228 -0.8931 24dop H43 3251 1.297 2.663 5.263 3.9514 0.3874 -2.2414 24dop H44 3252 1.321 2.707 5.439 0.7078 0.9815 0.5233 24dop H34 3253 1.218 2.908 5.510 -1.0024 -1.9410 1.0276 24dop H35 3254 1.110 2.798 5.423 0.1748 -0.2040 0.1001 24dop H45 3255 1.000 3.019 5.464 1.0297 1.6422 0.8478 24dop H46 3256 1.019 3.010 5.289 1.6549 2.7118 -0.0064 24dop H47 3257 1.215 3.358 5.141 0.0775 -0.0486 -0.8545 24dop H48 3258 1.069 3.452 5.120 0.2757 0.7640 0.2799 24dop H49 3259 1.157 3.365 4.906 0.0887 -1.2244 -0.7963 24dop O6 3260 0.980 3.252 4.916 0.4377 -0.7129 -0.6692 24dop C27 3261 0.862 3.312 4.952 -0.9830 0.3474 -0.1833 24dop O8 3262 0.854 3.424 4.994 0.4599 -0.0170 -0.0393 24dop C28 3263 0.738 3.223 4.938 0.2121 -0.1831 -0.0722 24dop H52 3264 0.657 3.263 4.999 -1.1574 0.8190 -2.4147 24dop H53 3265 0.759 3.130 4.991 -0.7005 0.4560 1.4811 24dop C29 3266 0.701 3.193 4.794 1.1705 0.4339 0.3405 24dop H54 3267 0.658 3.093 4.784 -1.4437 1.5719 -0.5019 24dop H55 3268 0.785 3.190 4.723 0.6543 -1.5812 -0.2532 24dop C30 3269 0.601 3.300 4.745 0.8124 -0.2937 0.7443 24dop H56 3270 0.645 3.389 4.699 -0.9379 -0.4059 -1.2918 24dop H57 3271 0.549 3.331 4.835 0.0555 0.8458 -0.0589 24dop C31 3272 0.495 3.246 4.640 -0.7015 -0.5589 0.8697 24dop H58 3273 0.430 3.329 4.609 2.5124 1.4775 -0.9778 24dop H59 3274 0.414 3.180 4.673 -1.6218 0.8801 1.5910 24dop C32 3275 0.560 3.186 4.518 0.3257 -0.1599 0.1452 24dop H60 3276 0.599 3.086 4.538 -0.1253 -0.8749 -2.1439 24dop H61 3277 0.648 3.244 4.490 1.0733 -0.1155 2.4607 24dop C33 3278 0.459 3.177 4.397 0.2065 0.2341 0.2198 24dop H62 3279 0.421 3.277 4.379 -0.7323 -0.0077 0.8056 24dop H63 3280 0.374 3.108 4.403 0.4055 0.1160 1.9591 24dop C34 3281 0.544 3.128 4.273 -0.6771 0.7315 -0.0291 24dop H64 3282 0.641 3.177 4.281 0.2211 -0.8438 -0.7148 24dop H65 3283 0.502 3.164 4.179 -0.5667 3.0859 0.7489 24dop C35 3284 0.569 2.980 4.266 0.5786 0.0720 0.1523 24dop H66 3285 0.614 2.933 4.354 0.6042 1.0575 0.6809 24dop C36 3286 0.532 2.894 4.166 -0.2100 -0.3358 -0.1173 24dop H67 3287 0.554 2.789 4.188 -0.9077 -0.5412 -0.3967 24dop C37 3288 0.463 2.923 4.033 -0.1329 0.7378 -0.0081 24dop H68 3289 0.456 2.831 3.974 -0.9209 0.9830 -0.3115 24dop H69 3290 0.515 2.996 3.972 0.2461 2.1200 1.8883 24dop C38 3291 0.315 2.958 4.051 -0.0451 0.0207 0.1142 24dop H70 3292 0.307 3.007 4.148 -1.2013 0.2208 -0.0660 24dop H71 3293 0.250 2.871 4.052 0.6341 -0.4891 0.5455 24dop C39 3294 0.274 3.055 3.941 -0.0888 -0.2130 0.0458 24dop H72 3295 0.347 3.136 3.940 -1.3561 0.9389 -1.5311 24dop H73 3296 0.182 3.098 3.981 0.1865 0.4176 0.0048 24dop C40 3297 0.253 3.002 3.799 0.0278 -0.0532 0.0130 24dop H74 3298 0.188 2.914 3.799 2.6135 -2.1369 -0.7319 24dop H75 3299 0.349 2.966 3.760 -0.1572 -0.3521 -0.1693 24dop C41 3300 0.195 3.104 3.698 -0.3982 0.1816 0.2756 24dop H76 3301 0.255 3.194 3.712 -0.1577 0.4542 -2.0858 24dop H77 3302 0.097 3.127 3.740 -0.3765 -0.3141 0.6034 24dop C42 3303 0.201 3.057 3.552 -0.4422 0.2375 -0.3225 24dop H78 3304 0.149 2.961 3.546 0.3104 -0.2300 0.4356 24dop H79 3305 0.306 3.054 3.521 -0.4043 0.1793 -0.1848 24dop C43 3306 0.119 3.152 3.465 -0.4066 0.4610 0.5556 24dop H80 3307 0.161 3.251 3.449 2.0693 -0.5794 0.2022 24dop H81 3308 0.024 3.179 3.511 -0.5970 1.3427 -0.3424 24dop C44 3309 0.091 3.084 3.329 -0.3640 0.7496 0.0075 24dop H82 3310 0.063 2.980 3.345 0.8663 0.5335 0.9361 24dop H83 3311 0.180 3.085 3.265 -1.7014 2.6231 -1.9654 24dop H84 3312 0.011 3.136 3.276 -1.0516 0.7774 1.0546 25dop C18 3313 1.907 3.103 2.947 0.4141 0.0272 -0.7863 25dop H31 3314 1.818 3.057 2.903 0.6061 -1.5693 0.3960 25dop H32 3315 1.998 3.052 2.916 -0.3976 -2.9739 1.3255 25dop H33 3316 1.911 3.202 2.902 -2.7618 -0.2162 -1.9035 25dop C17 3317 1.895 3.123 3.094 -0.6392 -0.2221 0.1806 25dop H29 3318 1.866 3.027 3.138 -0.4233 -0.4419 -0.1535 25dop H30 3319 1.991 3.148 3.141 -1.1050 -0.1307 1.1199 25dop C16 3320 1.796 3.233 3.130 0.9874 -0.2754 -0.1652 25dop H27 3321 1.830 3.325 3.082 -0.5291 -0.0881 -0.9463 25dop H28 3322 1.697 3.206 3.093 -0.1402 0.4965 2.0641 25dop C15 3323 1.789 3.249 3.281 0.0046 0.2681 -0.9692 25dop H25 3324 1.738 3.169 3.335 0.3138 1.3686 1.0576 25dop H26 3325 1.891 3.245 3.319 -0.3427 -3.1556 -0.0451 25dop C14 3326 1.730 3.378 3.330 -0.2864 -1.0788 -0.6033 25dop H23 3327 1.796 3.458 3.295 -1.1294 0.4925 1.2288 25dop H24 3328 1.631 3.383 3.284 -0.8498 -1.0822 0.5662 25dop C13 3329 1.716 3.386 3.483 -0.3672 0.7634 0.7173 25dop H21 3330 1.649 3.305 3.515 -0.0218 1.0238 2.1683 25dop H22 3331 1.811 3.369 3.533 -0.0240 0.9246 0.1308 25dop C12 3332 1.654 3.521 3.532 -0.1376 -0.2874 -0.8914 25dop H19 3333 1.730 3.597 3.511 0.7349 -1.3150 -1.5588 25dop H20 3334 1.564 3.546 3.476 -0.8823 -1.5017 -0.2737 25dop C11 3335 1.616 3.524 3.677 -0.1610 -0.2538 -0.0047 25dop H17 3336 1.542 3.448 3.700 0.6741 -0.9438 0.4032 25dop H18 3337 1.708 3.484 3.720 1.6630 0.9472 -2.4937 25dop C10 3338 1.569 3.661 3.719 0.0917 -0.0681 0.1791 25dop H16 3339 1.462 3.676 3.721 -0.0471 -1.0283 0.6222 25dop C9 3340 1.641 3.754 3.784 -0.3425 -0.1236 -0.4252 25dop H15 3341 1.590 3.845 3.815 0.2586 -0.6912 2.5212 25dop C8 3342 1.791 3.760 3.822 -0.0492 0.1717 0.9109 25dop H13 3343 1.842 3.688 3.757 1.2339 1.7192 0.1250 25dop H14 3344 1.824 3.858 3.786 -2.6646 0.1504 -1.9832 25dop C7 3345 1.817 3.731 3.977 0.1159 0.1304 0.0581 25dop H11 3346 1.788 3.629 4.002 1.4338 -0.6496 -1.4608 25dop H12 3347 1.925 3.731 3.992 0.3131 -1.5637 -1.2138 25dop C6 3348 1.748 3.832 4.066 0.3188 -0.0117 -0.1972 25dop H9 3349 1.793 3.930 4.048 -1.2870 0.6330 -0.8328 25dop H10 3350 1.640 3.840 4.057 0.3983 -0.9205 -2.5609 25dop C5 3351 1.781 3.795 4.214 0.9694 0.1260 -0.5169 25dop H7 3352 1.728 3.703 4.238 0.8520 0.7045 1.6997 25dop H8 3353 1.884 3.762 4.224 1.1232 0.6599 -0.3397 25dop C4 3354 1.738 3.916 4.308 -0.8311 -0.5141 -0.1588 25dop H5 3355 1.810 3.998 4.299 -1.7130 0.4623 1.4772 25dop H6 3356 1.641 3.957 4.280 -0.8587 -0.2009 0.3884 25dop C3 3357 1.743 3.860 4.442 0.2622 -0.2645 0.0560 25dop H3 3358 1.675 3.776 4.461 -0.2382 0.7637 3.6273 25dop H4 3359 1.844 3.821 4.453 -0.5625 -2.0078 2.0030 25dop C2 3360 1.715 3.976 4.537 0.2973 0.3160 -0.9620 25dop H1 3361 1.773 4.061 4.500 0.5496 -0.0284 -1.3716 25dop H2 3362 1.611 4.008 4.528 0.1400 -0.1278 -0.7334 25dop C1 3363 1.754 3.940 4.680 -0.1928 -0.3811 0.5987 25dop O1 3364 1.789 3.832 4.713 -0.0095 0.1481 0.2992 25dop O7 3365 1.750 4.055 4.755 -0.0572 -0.1459 0.5393 25dop C26 3366 1.777 4.065 4.898 -0.1916 0.2246 0.2177 25dop H50 3367 1.880 4.036 4.923 0.5612 1.4734 -1.2288 25dop H51 3368 1.758 4.170 4.924 -1.9393 0.0660 -0.3331 25dop C25 3369 1.676 3.979 4.985 0.0364 -0.6102 -0.0567 25dop C24 3370 1.695 3.996 5.138 0.3989 -0.1625 0.0069 25dop O4 3371 1.608 3.901 5.208 0.0648 0.2007 0.3490 25dop P1 3372 1.617 3.867 5.358 -0.2654 0.2778 0.2582 25dop O2 3373 1.592 3.728 5.389 0.2240 -0.4194 -0.1919 25dop O3 3374 1.750 3.864 5.420 0.1379 -0.3651 0.6700 25dop O5 3375 1.502 3.957 5.431 -0.5284 0.4929 0.0913 25dop C23 3376 1.545 4.034 5.540 -0.6410 -0.0105 -0.4053 25dop C19 3377 1.413 4.095 5.619 0.1236 0.2439 -0.2196 25dop N1 3378 1.330 3.988 5.671 -0.1506 -0.4400 -0.2251 25dop C20 3379 1.202 4.049 5.735 0.6731 0.0207 0.2475 25dop H36 3380 1.138 4.098 5.661 -1.3548 -0.3049 1.6961 25dop H37 3381 1.228 4.109 5.822 -1.5123 1.6518 -0.1345 25dop H38 3382 1.154 3.959 5.775 1.4816 -1.1256 -1.2620 25dop C21 3383 1.410 3.917 5.770 0.1490 0.4244 -0.3755 25dop H39 3384 1.476 3.843 5.724 -0.6292 0.7495 -2.0845 25dop H40 3385 1.343 3.861 5.835 0.8634 0.1525 0.1352 25dop H41 3386 1.479 3.974 5.833 -2.8657 3.2789 0.6104 25dop C22 3387 1.273 3.882 5.573 -0.1937 -0.3259 0.3798 25dop H42 3388 1.206 3.934 5.504 0.2158 -1.4988 -0.9477 25dop H43 3389 1.222 3.806 5.632 0.0777 -0.9136 -0.1426 25dop H44 3390 1.351 3.829 5.518 0.1964 -0.7215 1.2937 25dop H34 3391 1.440 4.163 5.700 1.1451 -4.0460 3.4101 25dop H35 3392 1.356 4.142 5.539 -0.6896 -0.4704 -0.0730 25dop H45 3393 1.594 3.963 5.607 0.1976 1.7604 0.9444 25dop H46 3394 1.621 4.107 5.511 -0.8741 0.0505 -0.8657 25dop H47 3395 1.676 4.098 5.172 -0.5082 -0.0691 -0.7410 25dop H48 3396 1.795 3.973 5.176 -0.3824 -0.0976 2.2006 25dop H49 3397 1.696 3.875 4.961 0.7170 -0.6756 0.7508 25dop O6 3398 1.537 4.005 4.946 0.2335 -0.4585 0.8481 25dop C27 3399 1.471 4.121 4.962 -0.0885 -0.5507 -0.4439 25dop O8 3400 1.525 4.224 5.009 -0.0964 -0.5755 -0.1240 25dop C28 3401 1.334 4.113 4.901 0.0188 0.7203 -0.4141 25dop H52 3402 1.278 4.205 4.924 -0.3064 0.4883 -0.2756 25dop H53 3403 1.280 4.023 4.932 1.1879 0.3922 0.7391 25dop C29 3404 1.350 4.102 4.750 0.0871 0.4165 0.4468 25dop H54 3405 1.424 4.026 4.724 0.1399 -0.2537 2.3551 25dop H55 3406 1.398 4.195 4.723 0.0175 0.5488 0.7746 25dop C30 3407 1.223 4.073 4.666 -0.1107 -0.8225 -0.0701 25dop H56 3408 1.150 4.154 4.669 0.7437 -0.0443 0.2737 25dop H57 3409 1.177 3.984 4.709 0.3778 -0.2860 1.6470 25dop C31 3410 1.263 4.066 4.513 -0.2801 0.6053 0.2084 25dop H58 3411 1.340 4.133 4.476 -0.0729 -0.6113 -1.6761 25dop H59 3412 1.183 4.108 4.451 1.9192 1.4596 -2.2557 25dop C32 3413 1.302 3.923 4.475 -0.3811 0.4759 1.0200 25dop H60 3414 1.218 3.857 4.498 0.2772 -0.9757 -0.5317 25dop H61 3415 1.391 3.899 4.534 -1.1047 -1.3652 1.4317 25dop C33 3416 1.343 3.903 4.326 -0.9440 0.4336 0.1590 25dop H62 3417 1.376 3.800 4.317 -2.0673 0.1277 -0.7257 25dop H63 3418 1.428 3.967 4.304 -0.6851 -0.1128 -0.4318 25dop C34 3419 1.234 3.931 4.221 -0.2725 0.1409 0.7792 25dop H64 3420 1.278 3.923 4.121 -2.1084 1.1573 -0.1607 25dop H65 3421 1.203 4.033 4.240 -0.0314 0.2825 0.4108 25dop C35 3422 1.128 3.825 4.223 -0.4159 0.1714 0.2596 25dop H66 3423 1.160 3.727 4.191 -0.9098 -0.0129 0.3231 25dop C36 3424 0.997 3.834 4.253 -0.4745 -0.4647 -0.3512 25dop H67 3425 0.951 3.736 4.245 -1.8356 0.2240 -1.2646 25dop C37 3426 0.926 3.950 4.305 -0.0613 0.2215 0.5457 25dop H68 3427 0.840 3.962 4.240 1.9075 -1.0090 -2.5158 25dop H69 3428 0.994 4.033 4.286 -0.0337 0.3636 1.2369 25dop C38 3429 0.867 3.936 4.446 0.5691 -0.1504 0.1788 25dop H70 3430 0.945 3.923 4.521 1.6729 -1.1210 -1.1063 25dop H71 3431 0.802 3.848 4.438 2.5043 -1.6137 -0.2217 25dop C39 3432 0.786 4.068 4.480 -0.1009 -0.1037 0.2096 25dop H72 3433 0.690 4.049 4.432 -0.8441 -1.7385 2.1992 25dop H73 3434 0.846 4.157 4.458 1.1035 -0.7362 0.8383 25dop C40 3435 0.758 4.063 4.633 0.7759 0.5047 0.0477 25dop H74 3436 0.855 4.085 4.677 0.8566 -1.6541 1.0238 25dop H75 3437 0.716 3.966 4.658 -0.9385 1.4055 0.8278 25dop C41 3438 0.657 4.179 4.677 -0.4795 -0.3324 0.3650 25dop H76 3439 0.555 4.165 4.639 -0.9883 0.3726 1.4377 25dop H77 3440 0.704 4.268 4.635 -0.5336 -0.6132 -0.2995 25dop C42 3441 0.649 4.189 4.820 0.7135 -0.5908 -0.4396 25dop H78 3442 0.739 4.237 4.861 -0.6028 1.9362 -0.3545 25dop H79 3443 0.643 4.088 4.863 1.4584 -0.5627 -0.2487 25dop C43 3444 0.530 4.285 4.858 -0.3845 -0.7315 0.0229 25dop H80 3445 0.435 4.253 4.815 0.6575 -2.1510 -1.3464 25dop H81 3446 0.550 4.380 4.810 -3.6827 -0.9480 -2.0676 25dop C44 3447 0.532 4.298 5.012 0.4770 -0.2229 0.0873 25dop H82 3448 0.615 4.347 5.062 -0.6418 1.3812 0.4475 25dop H83 3449 0.518 4.203 5.065 0.4108 -0.2933 -0.0572 25dop H84 3450 0.443 4.354 5.042 0.8326 -0.6845 2.1536 26dop C18 3451 3.237 3.804 3.355 -0.2631 -0.0925 0.1843 26dop H31 3452 3.333 3.855 3.368 0.0108 -0.7317 0.7331 26dop H32 3453 3.191 3.847 3.266 0.4989 0.2134 -0.0756 26dop H33 3454 3.250 3.696 3.339 0.3442 0.3387 -3.0636 26dop C17 3455 3.158 3.831 3.487 -0.3650 -0.5187 0.2648 26dop H29 3456 3.144 3.937 3.512 -0.7181 -1.0859 2.7472 26dop H30 3457 3.060 3.783 3.492 -0.1146 -0.9161 1.5743 26dop C16 3458 3.233 3.767 3.606 -0.1030 -0.0701 -0.1972 26dop H27 3459 3.232 3.659 3.590 -1.7396 -0.4104 1.8014 26dop H28 3460 3.334 3.806 3.599 -0.4995 1.0427 0.1001 26dop C15 3461 3.175 3.805 3.747 -0.1800 0.0205 0.1907 26dop H25 3462 3.069 3.787 3.766 0.5082 -1.2389 3.6374 26dop H26 3463 3.228 3.752 3.827 0.6988 0.6559 0.0458 26dop C14 3464 3.202 3.960 3.776 0.3344 -0.9036 -0.3732 26dop H23 3465 3.305 3.985 3.751 0.5410 -1.1249 0.2421 26dop H24 3466 3.143 4.028 3.714 0.0415 -0.9813 -0.1850 26dop C13 3467 3.163 4.003 3.922 -0.6021 0.0048 0.7192 26dop H21 3468 3.054 4.001 3.933 -0.6750 1.2996 0.3662 26dop H22 3469 3.213 3.932 3.988 -2.5661 -0.6415 1.5991 26dop C12 3470 3.222 4.137 3.958 0.0381 -0.0548 -0.1181 26dop H19 3471 3.329 4.121 3.950 0.1930 0.5412 0.6331 26dop H20 3472 3.199 4.221 3.892 2.4587 -0.0386 -1.0442 26dop C11 3473 3.185 4.183 4.103 -0.2402 -0.2050 0.5054 26dop H17 3474 3.094 4.243 4.097 -0.1038 -0.0737 -0.3753 26dop H18 3475 3.163 4.090 4.156 -1.3155 -0.2322 0.0324 26dop C10 3476 3.291 4.263 4.175 -0.0461 -0.2403 0.2763 26dop H16 3477 3.286 4.370 4.158 1.3480 0.4418 3.4187 26dop C9 3478 3.389 4.225 4.258 -0.0762 -0.2825 -0.2692 26dop H15 3479 3.460 4.298 4.296 3.2722 -3.1583 -0.4950 26dop C8 3480 3.430 4.080 4.277 0.2376 0.6473 0.1469 26dop H13 3481 3.392 4.010 4.203 2.4240 -1.7736 1.1375 26dop H14 3482 3.538 4.064 4.268 -0.0505 -1.0195 -0.6859 26dop C7 3483 3.390 4.016 4.412 -0.0808 -0.0136 0.2580 26dop H11 3484 3.452 3.930 4.440 0.9836 -0.7384 -3.6612 26dop H12 3485 3.412 4.085 4.494 -0.4382 -0.5777 0.8433 26dop C6 3486 3.236 3.986 4.421 0.2127 -0.3687 -1.0459 26dop H9 3487 3.184 4.081 4.412 2.2097 0.9089 0.0832 26dop H10 3488 3.212 3.918 4.338 2.2396 -2.2181 -0.2413 26dop C5 3489 3.190 3.902 4.551 -0.4125 -0.4687 0.0968 26dop H7 3490 3.230 3.958 4.636 1.4219 1.3990 -1.8628 26dop H8 3491 3.082 3.915 4.558 -0.6531 -1.8030 -0.7710 26dop C4 3492 3.241 3.757 4.544 -0.6052 -0.2447 0.2511 26dop H5 3493 3.191 3.713 4.457 -0.4050 -1.1004 0.5629 26dop H6 3494 3.350 3.753 4.538 -0.6555 -0.4090 -0.6466 26dop C3 3495 3.195 3.680 4.668 0.5344 0.3598 -0.1512 26dop H3 3496 3.245 3.708 4.761 1.8541 -1.0482 -0.3862 26dop H4 3497 3.089 3.704 4.665 0.7086 1.0970 -0.7296 26dop C2 3498 3.207 3.527 4.641 0.6378 -0.9774 -0.1247 26dop H1 3499 3.153 3.496 4.551 -1.1560 -2.5882 1.4153 26dop H2 3500 3.313 3.514 4.618 1.5038 1.3340 2.1405 26dop C1 3501 3.164 3.442 4.761 -0.8668 -0.7038 0.2799 26dop O1 3502 3.244 3.412 4.853 -0.4426 -0.7161 -0.2580 26dop O7 3503 3.040 3.385 4.749 -0.1361 -0.3630 0.0455 26dop C26 3504 3.002 3.288 4.855 -1.1071 -0.0430 -0.6750 26dop H50 3505 3.063 3.198 4.849 0.8168 1.1424 0.1051 26dop H51 3506 3.029 3.338 4.948 2.1302 -2.6816 -0.0002 26dop C25 3507 2.855 3.257 4.827 -0.6936 -0.0771 -0.1619 26dop C24 3508 2.785 3.169 4.936 -0.0740 0.1824 0.2596 26dop O4 3509 2.652 3.115 4.904 0.6337 -0.0349 0.2453 26dop P1 3510 2.583 3.027 5.014 0.0141 -0.6355 -0.0494 26dop O2 3511 2.665 2.924 5.072 -0.7679 -0.3773 0.0067 26dop O3 3512 2.552 3.114 5.125 -0.1000 -0.0201 0.8848 26dop O5 3513 2.456 2.966 4.947 0.6707 0.2329 0.4306 26dop C23 3514 2.333 2.951 5.027 -1.1046 0.1221 0.1264 26dop C19 3515 2.222 2.903 4.931 -0.4477 0.2017 -0.3643 26dop N1 3516 2.140 2.793 4.983 -0.1730 -0.9581 0.1018 26dop C20 3517 2.022 2.781 4.893 -0.4404 -0.0242 0.0818 26dop H36 3518 2.050 2.764 4.789 -0.3755 1.1554 -0.1144 26dop H37 3519 1.974 2.879 4.888 0.9664 0.6551 -0.6313 26dop H38 3520 1.944 2.725 4.944 -3.0049 2.7360 -0.5560 26dop C21 3521 2.098 2.821 5.125 0.8113 -0.2431 0.2205 26dop H39 3522 2.046 2.916 5.133 0.5567 -0.5467 3.0935 26dop H40 3523 2.184 2.821 5.192 -0.0070 -2.2768 1.3649 26dop H41 3524 2.028 2.743 5.157 2.0928 -1.3312 0.4454 26dop C22 3525 2.206 2.662 4.968 -0.5031 -0.6510 0.5240 26dop H42 3526 2.157 2.587 5.030 -0.5441 -1.1975 -0.1555 26dop H43 3527 2.310 2.678 4.998 -0.4649 3.3108 -1.1394 26dop H44 3528 2.213 2.624 4.866 0.9613 -0.7875 0.6473 26dop H34 3529 2.171 2.994 4.901 0.7051 0.3608 -1.9479 26dop H35 3530 2.261 2.866 4.836 -1.1460 -1.3798 -0.0894 26dop H45 3531 2.347 2.869 5.097 0.2202 0.2208 -0.0012 26dop H46 3532 2.316 3.050 5.070 -0.9485 1.1272 -1.9915 26dop H47 3533 2.851 3.086 4.961 2.1297 1.4898 -0.9100 26dop H48 3534 2.773 3.240 5.019 1.8075 -0.6416 1.3039 26dop H49 3535 2.808 3.355 4.827 -0.3201 0.1183 1.1148 26dop O6 3536 2.855 3.184 4.704 -0.2064 0.0390 -0.2451 26dop C27 3537 2.739 3.185 4.629 -0.8286 -0.0683 -0.4687 26dop O8 3538 2.639 3.245 4.659 0.0886 0.5648 -0.1543 26dop C28 3539 2.752 3.104 4.503 -0.0981 -0.1752 -0.1023 26dop H52 3540 2.843 3.141 4.456 -1.2926 1.0947 -1.4877 26dop H53 3541 2.673 3.124 4.431 0.3771 2.6882 0.0839 26dop C29 3542 2.755 2.954 4.531 0.3573 -0.0044 0.2191 26dop H54 3543 2.659 2.928 4.574 0.5844 -1.0109 0.1307 26dop H55 3544 2.827 2.930 4.610 1.2151 -0.5208 -0.6921 26dop C30 3545 2.782 2.874 4.395 -0.5436 -0.1014 0.0186 26dop H56 3546 2.792 2.771 4.427 0.8227 0.2021 0.6373 26dop H57 3547 2.869 2.912 4.341 -0.9352 0.4671 -0.2284 26dop C31 3548 2.658 2.864 4.306 -0.1793 -0.3321 -0.3881 26dop H58 3549 2.634 2.959 4.259 0.3649 -0.7712 -1.6069 26dop H59 3550 2.580 2.820 4.369 -3.6143 1.1121 -3.2775 26dop C32 3551 2.671 2.752 4.206 0.2601 -0.4069 0.2568 26dop H60 3552 2.758 2.771 4.142 1.2807 0.1376 1.7383 26dop H61 3553 2.586 2.761 4.138 0.2996 -0.8913 0.1392 26dop C33 3554 2.667 2.609 4.272 0.4648 0.4342 1.5411 26dop H62 3555 2.579 2.586 4.333 -0.7513 -1.2093 -0.6914 26dop H63 3556 2.755 2.604 4.336 2.4409 0.5318 -0.9964 26dop C34 3557 2.677 2.504 4.160 -0.4028 -0.0191 0.2048 26dop H64 3558 2.762 2.531 4.098 -1.0588 -0.9874 -1.1714 26dop H65 3559 2.582 2.503 4.106 -1.2406 2.5548 1.4424 26dop C35 3560 2.705 2.363 4.212 1.0917 -0.5349 0.0424 26dop H66 3561 2.809 2.332 4.212 1.0628 -0.8498 -2.6011 26dop C36 3562 2.619 2.280 4.276 0.3735 0.1367 0.8318 26dop H67 3563 2.659 2.186 4.313 -0.0315 -0.0589 0.7813 26dop C37 3564 2.474 2.301 4.300 -0.5540 -0.4742 -0.3653 26dop H68 3565 2.446 2.404 4.277 0.2910 -0.2298 -0.3133 26dop H69 3566 2.435 2.282 4.400 -0.5417 -2.2331 -0.6640 26dop C38 3567 2.404 2.216 4.197 0.2403 -0.0080 0.3571 26dop H70 3568 2.430 2.111 4.212 -0.4965 -0.1940 0.3479 26dop H71 3569 2.443 2.246 4.099 2.3192 -0.8715 0.8736 26dop C39 3570 2.250 2.237 4.197 -0.0321 0.2100 0.0687 26dop H72 3571 2.221 2.343 4.194 -2.4459 -0.3628 0.6416 26dop H73 3572 2.204 2.188 4.283 -1.5210 -0.6403 -1.1549 26dop C40 3573 2.187 2.178 4.069 0.1177 -0.1233 -0.1853 26dop H74 3574 2.205 2.070 4.068 -2.4110 -0.6974 2.3017 26dop H75 3575 2.222 2.228 3.979 -2.1353 0.1405 -0.9831 26dop C41 3576 2.029 2.194 4.070 0.2490 -0.5120 0.0596 26dop H76 3577 2.005 2.300 4.062 -0.3020 -0.5548 1.0188 26dop H77 3578 1.973 2.154 4.155 0.8001 -2.7837 -0.5579 26dop C42 3579 1.969 2.128 3.948 0.1395 0.2838 0.1246 26dop H78 3580 2.003 2.024 3.949 -1.3624 -0.2232 0.3030 26dop H79 3581 2.005 2.177 3.857 0.1695 1.6882 0.8707 26dop C43 3582 1.821 2.130 3.952 0.7596 -0.0191 -0.1504 26dop H80 3583 1.799 2.236 3.968 0.4616 -0.0175 -0.5764 26dop H81 3584 1.777 2.082 4.040 0.6747 -0.0468 -0.2058 26dop C44 3585 1.764 2.078 3.823 -0.3662 0.4184 -0.7077 26dop H82 3586 1.790 1.973 3.807 -1.1608 -0.0728 1.0114 26dop H83 3587 1.792 2.130 3.731 -2.0244 -0.7799 -1.9538 26dop H84 3588 1.655 2.082 3.828 -0.5204 -0.1833 -2.8442 27dop C18 3589 4.581 4.421 4.019 -0.7393 0.5925 -0.5500 27dop H31 3590 4.595 4.489 4.103 0.1161 -2.6751 2.1369 27dop H32 3591 4.581 4.461 3.917 1.2727 -0.4482 -1.0030 27dop H33 3592 4.670 4.359 4.026 0.0057 1.6956 0.1016 27dop C17 3593 4.460 4.330 4.034 0.1082 0.6349 0.0727 27dop H29 3594 4.367 4.387 4.029 -0.8733 -0.8488 0.6869 27dop H30 3595 4.457 4.263 3.948 0.6502 1.0066 -0.2354 27dop C16 3596 4.475 4.249 4.162 -0.4210 -0.2234 0.3231 27dop H27 3597 4.570 4.197 4.174 -1.0810 -2.1882 -2.1541 27dop H28 3598 4.473 4.330 4.235 0.8497 1.8888 -1.8480 27dop C15 3599 4.357 4.145 4.178 -0.6530 -0.0615 -0.1583 27dop H25 3600 4.265 4.193 4.143 0.4652 0.8178 -2.0897 27dop H26 3601 4.376 4.070 4.100 0.0176 -2.4879 2.1820 27dop C14 3602 4.358 4.074 4.320 0.4165 0.6251 0.2851 27dop H23 3603 4.461 4.048 4.345 -0.0570 -2.0192 -0.2985 27dop H24 3604 4.320 4.139 4.399 -1.2238 -0.2949 0.2997 27dop C13 3605 4.283 3.940 4.328 -0.0165 -0.7788 -0.3276 27dop H21 3606 4.333 3.869 4.261 -0.1123 0.0998 -1.3540 27dop H22 3607 4.295 3.903 4.430 -1.2560 -1.0999 -0.2742 27dop C12 3608 4.127 3.944 4.292 0.9823 0.4169 -0.3886 27dop H19 3609 4.083 4.000 4.375 0.9665 0.3693 -0.3634 27dop H20 3610 4.094 4.002 4.205 0.2956 -1.2279 -1.2662 27dop C11 3611 4.072 3.799 4.286 0.1853 0.5744 -0.3777 27dop H17 3612 3.980 3.791 4.228 -0.5721 0.3797 0.8216 27dop H18 3613 4.137 3.731 4.231 0.4320 0.0843 0.5145 27dop C10 3614 4.061 3.740 4.426 0.3622 0.2372 0.3402 27dop H16 3615 4.154 3.697 4.461 1.1764 0.4325 -1.4932 27dop C9 3616 3.948 3.721 4.487 0.3937 0.3320 0.3161 27dop H15 3617 3.943 3.658 4.575 -3.4527 -1.3756 -0.9050 27dop C8 3618 3.815 3.770 4.433 0.2574 -0.0875 -0.0913 27dop H13 3619 3.826 3.879 4.437 1.0737 -0.1372 -0.5426 27dop H14 3620 3.789 3.739 4.331 -1.2592 -2.3655 0.9069 27dop C7 3621 3.691 3.741 4.524 -0.1861 0.5161 -0.3378 27dop H11 3622 3.727 3.766 4.624 1.6575 -0.1826 -0.7811 27dop H12 3623 3.602 3.802 4.507 -0.0703 1.0662 0.9508 27dop C6 3624 3.641 3.591 4.527 -0.2204 -0.3016 0.5419 27dop H9 3625 3.532 3.582 4.536 -0.3351 -0.2866 -0.7293 27dop H10 3626 3.660 3.543 4.431 0.7284 0.4079 0.3617 27dop C5 3627 3.695 3.498 4.635 -1.0656 0.1361 0.4058 27dop H7 3628 3.641 3.404 4.648 -1.5895 0.2687 -0.7710 27dop H8 3629 3.798 3.475 4.608 -1.5476 -0.1287 -1.2996 27dop C4 3630 3.696 3.547 4.779 0.5070 0.0169 -0.2639 27dop H5 3631 3.741 3.472 4.844 2.2595 -0.2934 -1.7390 27dop H6 3632 3.767 3.629 4.789 -1.2890 1.5092 0.9623 27dop C3 3633 3.559 3.593 4.826 -0.1663 0.0842 0.1686 27dop H3 3634 3.533 3.687 4.776 -1.3021 0.9379 2.2414 27dop H4 3635 3.480 3.522 4.802 1.3520 -1.3744 -0.7613 27dop C2 3636 3.556 3.623 4.974 0.6630 -0.6521 0.2086 27dop H1 3637 3.535 3.532 5.029 -2.1052 0.9042 1.9498 27dop H2 3638 3.655 3.658 5.004 0.3214 -1.5863 2.6274 27dop C1 3639 3.439 3.719 5.008 -0.5672 -0.7333 0.3550 27dop O1 3640 3.324 3.680 5.023 0.0051 0.0163 -0.9985 27dop O7 3641 3.474 3.850 5.006 0.4574 -0.1477 0.9613 27dop C26 3642 3.381 3.949 5.040 -0.4511 -0.1510 -0.5765 27dop H50 3643 3.322 3.974 4.951 -1.8338 -1.0427 0.0627 27dop H51 3644 3.323 3.916 5.126 -0.9401 -0.4249 -1.0023 27dop C25 3645 3.461 4.072 5.081 -0.3325 0.2289 0.3526 27dop C24 3646 3.390 4.163 5.180 0.2623 -0.7713 -0.6053 27dop O4 3647 3.478 4.236 5.270 0.1639 0.0458 -0.1149 27dop P1 3648 3.412 4.293 5.408 -0.1277 -0.2589 -0.2534 27dop O2 3649 3.516 4.387 5.476 -0.1109 -0.2682 0.4582 27dop O3 3650 3.290 4.373 5.384 0.6058 -0.4823 0.3555 27dop O5 3651 3.391 4.152 5.485 -0.1751 -0.3583 0.3383 27dop C23 3652 3.394 4.142 5.626 -1.0351 0.2368 -0.4165 27dop C19 3653 3.258 4.200 5.672 -0.2568 0.1986 -0.0973 27dop N1 3654 3.243 4.232 5.819 -0.3368 0.0663 -0.0384 27dop C20 3655 3.341 4.342 5.849 -0.1585 -0.6075 0.2451 27dop H36 3656 3.308 4.428 5.790 0.9599 1.1997 2.1441 27dop H37 3657 3.438 4.314 5.807 -0.5324 -0.0632 -1.0490 27dop H38 3658 3.345 4.363 5.956 1.8457 -0.8011 0.2527 27dop C21 3659 3.281 4.115 5.900 -0.0854 0.5608 -0.5777 27dop H39 3660 3.381 4.089 5.867 0.4216 -0.4158 1.5683 27dop H40 3661 3.208 4.034 5.888 -1.1152 1.7803 -3.3145 27dop H41 3662 3.281 4.151 6.003 -0.6288 1.8554 -1.0154 27dop C22 3663 3.102 4.280 5.844 0.1156 -0.1237 0.1190 27dop H42 3664 3.084 4.377 5.798 1.7886 -0.0048 -0.3581 27dop H43 3665 3.087 4.294 5.951 -0.2909 -1.3232 0.2327 27dop H44 3666 3.033 4.200 5.821 -0.6949 0.9151 -1.1852 27dop H34 3667 3.228 4.290 5.618 0.0505 1.4646 1.7493 27dop H35 3668 3.191 4.117 5.650 0.0284 -0.1688 0.3793 27dop H45 3669 3.417 4.041 5.661 -2.4751 0.4218 1.1966 27dop H46 3670 3.459 4.219 5.668 -0.8173 -0.5455 0.7346 27dop H47 3671 3.321 4.230 5.128 0.0031 0.3955 1.1487 27dop H48 3672 3.340 4.092 5.246 -1.2444 1.0748 0.3390 27dop H49 3673 3.552 4.035 5.128 -1.6052 -1.0228 1.9238 27dop O6 3674 3.492 4.153 4.964 -0.3462 -0.0606 -0.2241 27dop C27 3675 3.587 4.103 4.885 0.0705 -0.0496 0.0229 27dop O8 3676 3.669 4.019 4.919 -0.2356 -0.4923 0.3300 27dop C28 3677 3.593 4.183 4.751 -0.9326 0.2480 -0.0870 27dop H52 3678 3.567 4.285 4.780 2.1659 0.8430 1.0598 27dop H53 3679 3.530 4.131 4.678 2.9349 -2.3494 -1.9300 27dop C29 3680 3.743 4.193 4.693 -0.3945 -0.4401 0.1545 27dop H54 3681 3.798 4.099 4.695 1.6820 0.6819 2.9855 27dop H55 3682 3.795 4.263 4.759 0.8594 1.2412 -2.4469 27dop C30 3683 3.744 4.246 4.546 0.2460 -0.0970 -0.0215 27dop H56 3684 3.706 4.349 4.546 -1.0341 -0.5193 1.7574 27dop H57 3685 3.685 4.185 4.477 0.1779 0.7448 -0.7193 27dop C31 3686 3.882 4.237 4.480 0.5789 0.0558 -0.0563 27dop H58 3687 3.937 4.157 4.531 -1.0835 -1.0977 0.0072 27dop H59 3688 3.930 4.332 4.503 -1.6570 1.2195 0.0253 27dop C32 3689 3.876 4.222 4.327 -0.8260 0.0837 0.1776 27dop H60 3690 3.782 4.258 4.285 -0.0798 -0.4585 -2.0714 27dop H61 3691 3.883 4.116 4.303 -1.2125 -1.1079 4.3941 27dop C33 3692 3.995 4.293 4.265 0.5926 -0.6957 -0.3960 27dop H62 3693 4.092 4.265 4.307 1.1952 -1.2283 -2.0685 27dop H63 3694 3.988 4.399 4.294 1.2312 -0.3209 -1.5378 27dop C34 3695 4.003 4.287 4.111 -0.9520 0.0567 -0.6168 27dop H64 3696 4.014 4.180 4.094 -2.1338 -0.6855 2.5816 27dop H65 3697 4.096 4.339 4.091 -1.7493 0.5615 -3.4170 27dop C35 3698 3.889 4.354 4.027 0.2724 -0.1378 -0.4418 27dop H66 3699 3.878 4.461 4.043 -0.0095 -0.2391 0.0689 27dop C36 3700 3.802 4.286 3.952 0.3606 -0.2410 -0.1558 27dop H67 3701 3.722 4.350 3.916 -0.8854 -0.1190 2.5494 27dop C37 3702 3.793 4.137 3.927 1.0626 0.1221 0.0046 27dop H68 3703 3.884 4.087 3.962 1.6125 -1.6351 -3.5286 27dop H69 3704 3.797 4.127 3.818 4.3138 -0.7367 0.0955 27dop C38 3705 3.669 4.080 3.987 -0.1671 -0.0279 0.3541 27dop H70 3706 3.583 4.130 3.941 -0.4610 -1.1206 -0.3361 27dop H71 3707 3.667 4.091 4.095 -0.7781 -0.6146 0.4148 27dop C39 3708 3.657 3.927 3.951 0.2412 0.4731 0.5494 27dop H72 3709 3.750 3.875 3.977 -1.1281 -1.2919 2.2656 27dop H73 3710 3.643 3.906 3.845 2.0636 2.8420 -0.2621 27dop C40 3711 3.547 3.858 4.037 -0.1861 -0.4750 -0.0899 27dop H74 3712 3.455 3.916 4.026 0.4541 0.6002 0.0198 27dop H75 3713 3.585 3.864 4.140 -2.0689 2.7316 0.5677 27dop C41 3714 3.519 3.714 3.999 -0.4840 0.3796 0.8354 27dop H76 3715 3.615 3.668 3.975 -0.4405 1.8450 -2.3680 27dop H77 3716 3.454 3.701 3.912 -0.0838 -0.9241 0.7082 27dop C42 3717 3.449 3.637 4.114 -0.4984 -0.5373 -0.5729 27dop H78 3718 3.377 3.701 4.165 0.4890 0.8770 -0.9179 27dop H79 3719 3.518 3.600 4.189 -1.0521 -1.1877 -0.3693 27dop C43 3720 3.376 3.516 4.059 0.4389 -0.1781 -0.0119 27dop H80 3721 3.439 3.464 3.986 1.0599 0.2326 0.2241 27dop H81 3722 3.285 3.547 4.007 1.4098 -0.1092 -1.7440 27dop C44 3723 3.327 3.415 4.166 -0.1587 0.2255 0.0865 27dop H82 3724 3.407 3.346 4.193 2.0020 2.2904 -0.7160 27dop H83 3725 3.252 3.344 4.130 1.3787 -1.0859 -0.6163 27dop H84 3726 3.292 3.460 4.259 0.5610 -0.1700 0.5553 28dop C18 3727 2.443 4.673 3.740 -0.8214 -0.2561 -0.2000 28dop H31 3728 2.489 4.760 3.692 -0.8597 0.3617 0.8392 28dop H32 3729 2.432 4.585 3.677 -2.4493 0.2215 -0.6357 28dop H33 3730 2.504 4.642 3.825 0.1504 0.8714 -0.4570 28dop C17 3731 2.311 4.718 3.797 -0.2346 0.2847 -0.5543 28dop H29 3732 2.319 4.796 3.873 -3.1930 -1.1351 1.4658 28dop H30 3733 2.249 4.746 3.712 -0.8901 0.0017 -0.1900 28dop C16 3734 2.234 4.606 3.877 -0.0639 0.0925 -0.1758 28dop H27 3735 2.210 4.533 3.800 0.6011 -0.3762 0.0480 28dop H28 3736 2.298 4.554 3.949 -2.5758 -1.8146 0.8514 28dop C15 3737 2.109 4.663 3.952 -0.1322 0.3912 0.4486 28dop H25 3738 2.133 4.763 3.989 -0.0652 0.0386 1.3841 28dop H26 3739 2.020 4.670 3.890 -1.0787 -0.3805 1.6704 28dop C14 3740 2.067 4.578 4.077 0.5633 0.8707 0.4878 28dop H23 3741 1.977 4.625 4.118 -1.1889 -2.3513 0.6912 28dop H24 3742 2.033 4.479 4.044 1.6222 0.5548 0.2990 28dop C13 3743 2.168 4.551 4.188 -0.0014 -0.1988 -0.7663 28dop H21 3744 2.247 4.487 4.147 1.1942 0.3433 0.5941 28dop H22 3745 2.209 4.646 4.224 -0.6093 -1.0457 2.4157 28dop C12 3746 2.094 4.488 4.303 -0.4681 0.4797 -0.0670 28dop H19 3747 2.026 4.555 4.357 0.4970 -1.5063 3.9694 28dop H20 3748 2.035 4.408 4.257 0.2096 -1.9665 2.9614 28dop C11 3749 2.193 4.421 4.405 0.0577 0.1156 0.1008 28dop H17 3750 2.261 4.350 4.358 -1.4892 -2.8245 1.9903 28dop H18 3751 2.257 4.491 4.460 0.2487 0.3707 -0.4420 28dop C10 3752 2.119 4.331 4.498 -0.2422 0.5815 0.4952 28dop H16 3753 2.065 4.251 4.448 2.8769 -0.7989 -0.9327 28dop C9 3754 2.096 4.341 4.627 0.5519 0.2298 -0.2303 28dop H15 3755 2.025 4.271 4.670 2.2079 -1.4784 -0.1621 28dop C8 3756 2.157 4.441 4.718 0.4222 0.5949 -0.1605 28dop H13 3757 2.173 4.384 4.809 0.8500 -2.8336 -2.1827 28dop H14 3758 2.258 4.469 4.687 0.9429 0.7339 1.6065 28dop C7 3759 2.070 4.569 4.718 -0.6386 -0.0911 -0.5052 28dop H11 3760 2.066 4.607 4.616 1.9623 -0.7329 -0.9205 28dop H12 3761 1.967 4.543 4.740 -0.6467 -0.2739 -0.7594 28dop C6 3762 2.135 4.678 4.806 0.1302 -1.1642 0.0517 28dop H9 3763 2.147 4.634 4.906 -1.1182 0.9596 1.2245 28dop H10 3764 2.232 4.715 4.772 -0.0885 -0.8838 -0.2768 28dop C5 3765 2.036 4.797 4.800 0.0457 -0.5295 -0.2425 28dop H7 3766 2.029 4.838 4.699 -2.4732 -0.2866 -0.0141 28dop H8 3767 1.937 4.764 4.830 0.2275 -0.4265 0.4828 28dop C4 3768 2.102 4.898 4.899 -0.5069 -0.3974 -0.3462 28dop H5 3769 2.133 4.842 4.987 2.4261 -1.7018 -2.0516 28dop H6 3770 2.194 4.938 4.857 0.6150 -1.0893 1.3621 28dop C3 3771 2.004 5.018 4.935 0.8571 -0.1845 0.0644 28dop H3 3772 1.952 5.044 4.842 -0.7159 -1.2856 0.5875 28dop H4 3773 1.921 4.983 4.995 -0.3092 1.0939 -0.7253 28dop C2 3774 2.071 5.143 4.990 -0.4084 -0.1936 0.5548 28dop H1 3775 2.172 5.159 4.950 -0.3299 0.5202 1.0242 28dop H2 3776 2.017 5.235 4.967 0.4561 -0.0365 -1.0469 28dop C1 3777 2.102 5.150 5.138 -0.1523 -0.0656 -0.5269 28dop O1 3778 2.024 5.181 5.228 -0.3234 -0.4427 -0.0882 28dop O7 3779 2.227 5.096 5.164 0.0517 -0.5269 0.2320 28dop C26 3780 2.281 5.105 5.299 0.1202 -0.5755 -0.2248 28dop H50 3781 2.321 5.204 5.324 -0.3779 -0.2654 -0.6292 28dop H51 3782 2.201 5.072 5.366 -2.4934 -0.6516 -3.1352 28dop C25 3783 2.388 4.992 5.318 0.1127 0.3881 -0.3121 28dop C24 3784 2.442 4.980 5.461 -0.8196 -0.1447 -0.4554 28dop O4 3785 2.502 4.849 5.482 -0.0366 0.0186 -0.7286 28dop P1 3786 2.404 4.725 5.515 0.2571 0.4520 0.2112 28dop O2 3787 2.279 4.730 5.431 -0.4935 -0.1180 0.2756 28dop O3 3788 2.462 4.589 5.482 -0.5001 -0.3793 0.1287 28dop O5 3789 2.363 4.742 5.664 -0.1811 0.3793 0.1454 28dop C23 3790 2.449 4.684 5.762 -0.5823 -0.2704 -1.1764 28dop C19 3791 2.381 4.697 5.903 0.1538 -0.3474 -0.3746 28dop N1 3792 2.279 4.584 5.936 0.0724 -0.0033 -0.0460 28dop C20 3793 2.182 4.581 5.821 -1.1691 0.6065 0.1130 28dop H36 3794 2.116 4.498 5.846 0.4418 -0.4938 0.9642 28dop H37 3795 2.233 4.555 5.728 0.4625 2.8346 0.2964 28dop H38 3796 2.135 4.679 5.820 -1.0043 0.6816 -0.1111 28dop C21 3797 2.208 4.608 6.062 0.7918 0.1357 -0.0615 28dop H39 3798 2.168 4.710 6.058 -0.9539 -0.4706 1.0421 28dop H40 3799 2.276 4.606 6.148 1.9287 -0.7737 -0.9582 28dop H41 3800 2.125 4.538 6.076 -0.3036 1.9016 4.0355 28dop C22 3801 2.353 4.454 5.965 -0.3045 0.1280 -0.6461 28dop H42 3802 2.435 4.486 6.028 -0.7068 -1.1249 0.5558 28dop H43 3803 2.388 4.416 5.869 0.5733 -2.8791 0.7503 28dop H44 3804 2.286 4.382 6.012 1.4051 -1.0414 0.0622 28dop H34 3805 2.459 4.689 5.979 3.1310 0.0892 -3.1438 28dop H35 3806 2.339 4.797 5.915 -1.0868 -0.8566 -0.4287 28dop H45 3807 2.463 4.579 5.737 -1.4095 -0.5074 -0.6635 28dop H46 3808 2.542 4.742 5.759 0.0502 -1.2085 -4.6799 28dop H47 3809 2.507 5.067 5.473 -2.3030 1.5843 -3.6411 28dop H48 3810 2.353 4.990 5.524 -0.0690 1.2097 0.4320 28dop H49 3811 2.342 4.903 5.274 -1.2504 -0.4001 2.4917 28dop O6 3812 2.501 5.023 5.242 0.6875 -0.1376 -0.3855 28dop C27 3813 2.549 4.929 5.155 0.8661 0.1273 0.0412 28dop O8 3814 2.495 4.821 5.127 -0.6435 0.1953 -0.0694 28dop C28 3815 2.660 4.984 5.077 -0.9899 -0.1879 -0.2835 28dop H52 3816 2.750 4.925 5.097 -1.6775 -1.2960 -0.3486 28dop H53 3817 2.681 5.085 5.113 -4.6970 0.5975 0.1285 28dop C29 3818 2.643 4.994 4.924 0.6018 -0.3574 -0.3884 28dop H54 3819 2.550 5.051 4.916 -2.1496 -4.2341 0.8335 28dop H55 3820 2.616 4.900 4.875 1.4932 -0.6032 -0.4244 28dop C30 3821 2.757 5.054 4.847 -0.3182 -0.4525 -0.5054 28dop H56 3822 2.748 5.031 4.741 -1.4858 0.5231 -0.6399 28dop H57 3823 2.846 5.004 4.886 -0.3672 -0.6583 -0.6616 28dop C31 3824 2.776 5.211 4.858 -0.1799 0.4759 0.2964 28dop H58 3825 2.747 5.242 4.958 -0.2613 0.8273 0.1690 28dop H59 3826 2.695 5.254 4.799 1.0766 0.7405 -1.3194 28dop C32 3827 2.914 5.269 4.817 -0.2434 -0.3545 -0.5949 28dop H60 3828 2.944 5.251 4.714 2.1698 2.3687 -0.5023 28dop H61 3829 2.983 5.229 4.891 -0.9125 0.7617 0.6843 28dop C33 3830 2.906 5.423 4.822 -0.5757 -0.0849 -0.0358 28dop H62 3831 2.870 5.447 4.922 -1.4247 -1.2550 -0.0398 28dop H63 3832 2.835 5.467 4.751 0.1466 1.2565 0.0391 28dop C34 3833 3.047 5.487 4.798 -0.5164 -0.2692 -0.0718 28dop H64 3834 3.077 5.466 4.695 1.9717 1.4343 0.2246 28dop H65 3835 3.128 5.445 4.858 1.2915 -0.0696 -2.2264 28dop C35 3836 3.037 5.634 4.827 0.7970 0.3102 -0.2909 28dop H66 3837 2.971 5.664 4.908 1.5286 -1.4725 1.0240 28dop C36 3838 3.090 5.729 4.752 0.1056 -0.3419 0.6115 28dop H67 3839 3.060 5.834 4.754 0.0222 -0.1278 -3.3834 28dop C37 3840 3.173 5.706 4.635 0.7977 -0.2837 -0.1979 28dop H68 3841 3.180 5.794 4.571 0.1521 -0.8693 -1.0946 28dop H69 3842 3.136 5.624 4.573 -0.2091 0.6819 -0.9041 28dop C38 3843 3.316 5.668 4.684 -0.1130 0.1507 -0.6537 28dop H70 3844 3.313 5.596 4.766 0.9307 -0.1111 -0.8202 28dop H71 3845 3.373 5.754 4.722 -0.9470 0.5238 -0.2189 28dop C39 3846 3.386 5.589 4.572 0.4251 0.2210 0.0169 28dop H72 3847 3.382 5.650 4.481 1.7323 -0.2015 -0.3371 28dop H73 3848 3.332 5.495 4.559 0.2965 0.2754 0.1645 28dop C40 3849 3.540 5.565 4.595 -0.3155 0.3574 0.2892 28dop H74 3850 3.564 5.499 4.510 -1.7874 0.6862 -0.4203 28dop H75 3851 3.556 5.506 4.685 2.5672 0.6030 0.0355 28dop C41 3852 3.624 5.696 4.598 0.0101 -0.1633 0.3672 28dop H76 3853 3.600 5.756 4.687 -1.5124 0.7966 -0.6385 28dop H77 3854 3.603 5.746 4.503 -0.8020 -2.7456 -0.8945 28dop C42 3855 3.771 5.657 4.602 -0.8860 0.0734 -0.3829 28dop H78 3856 3.825 5.752 4.596 1.2921 -0.9170 1.7536 28dop H79 3857 3.794 5.577 4.532 -1.3634 -0.1957 -0.2353 28dop C43 3858 3.812 5.594 4.737 0.2280 -0.0176 -0.2303 28dop H80 3859 3.771 5.494 4.754 -2.4676 0.5724 -2.5353 28dop H81 3860 3.785 5.655 4.823 0.8681 0.3545 -0.2842 28dop C44 3861 3.962 5.573 4.741 -0.3580 0.0806 0.7989 28dop H82 3862 4.012 5.669 4.755 -1.3001 0.7494 -0.2925 28dop H83 3863 3.997 5.531 4.647 -2.8028 -1.7982 0.6163 28dop H84 3864 4.002 5.501 4.814 0.3555 -0.2718 0.0813 29dop C18 3865 4.943 0.623 3.452 -0.2365 0.2490 0.2633 29dop H31 3866 4.937 0.730 3.475 2.8732 0.6612 -0.4404 29dop H32 3867 4.847 0.589 3.414 -0.5493 0.0994 1.1659 29dop H33 3868 5.028 0.611 3.385 -0.3321 1.1974 -0.0469 29dop C17 3869 4.964 0.537 3.582 0.3433 0.2325 0.5195 29dop H29 3870 4.873 0.532 3.641 -0.4578 0.2945 -0.6684 29dop H30 3871 4.980 0.434 3.549 2.1741 1.3291 -2.4390 29dop C16 3872 5.084 0.584 3.669 0.3047 0.0970 -0.2049 29dop H27 3873 5.179 0.562 3.622 -0.7353 -2.0038 -1.4359 29dop H28 3874 5.069 0.691 3.687 0.6728 0.3011 -1.0781 29dop C15 3875 5.078 0.523 3.810 0.2742 0.1127 -0.5947 29dop H25 3876 4.991 0.560 3.865 -0.4160 -3.0033 0.5733 29dop H26 3877 5.067 0.415 3.799 1.0817 -0.2451 1.6675 29dop C14 3878 5.209 0.546 3.892 -0.2735 0.0681 -0.3264 29dop H23 3879 5.282 0.470 3.862 -3.6943 -2.4952 -2.9265 29dop H24 3880 5.246 0.647 3.872 -1.9014 0.8487 0.4164 29dop C13 3881 5.183 0.532 4.046 0.1254 -0.0301 -0.6490 29dop H21 3882 5.103 0.601 4.070 0.3574 0.4563 -1.2774 29dop H22 3883 5.145 0.431 4.065 0.0219 0.4823 2.3234 29dop C12 3884 5.300 0.570 4.136 0.5159 0.1955 0.1047 29dop H19 3885 5.391 0.519 4.101 -0.3331 0.0429 -2.0578 29dop H20 3886 5.319 0.677 4.125 1.6532 0.2796 2.4314 29dop C11 3887 5.272 0.552 4.288 0.7977 0.0978 -0.7608 29dop H17 3888 5.361 0.572 4.348 -0.4811 -0.9269 1.6377 29dop H18 3889 5.196 0.627 4.312 -0.0205 -0.1610 -2.3963 29dop C10 3890 5.223 0.403 4.321 -0.7410 -0.0077 -0.3896 29dop H16 3891 5.119 0.387 4.297 -1.1537 -0.7223 1.7037 29dop C9 3892 5.294 0.296 4.356 0.4900 0.0455 0.0033 29dop H15 3893 5.252 0.197 4.374 2.0792 -0.8430 -0.9363 29dop C8 3894 5.437 0.291 4.398 -0.0408 0.1237 0.0527 29dop H13 3895 5.493 0.226 4.330 -0.6840 0.1989 -0.5705 29dop H14 3896 5.484 0.389 4.383 -0.1168 -0.1027 -1.9517 29dop C7 3897 5.462 0.242 4.542 0.0076 -0.5442 0.5798 29dop H11 3898 5.414 0.146 4.559 -0.6886 0.2361 3.6976 29dop H12 3899 5.571 0.233 4.549 0.2389 1.4651 0.1359 29dop C6 3900 5.398 0.337 4.646 0.5729 -0.6242 -0.3359 29dop H9 3901 5.437 0.438 4.639 -1.6203 0.2684 -0.5338 29dop H10 3902 5.292 0.353 4.624 0.4115 -1.2935 -0.0746 29dop C5 3903 5.425 0.296 4.792 -0.8135 -0.9349 0.6781 29dop H7 3904 5.530 0.269 4.807 -0.6526 -1.7664 -1.6413 29dop H8 3905 5.401 0.376 4.862 1.4873 -0.6734 1.2662 29dop C4 3906 5.334 0.173 4.826 -0.2127 0.3191 -0.1745 29dop H5 3907 5.231 0.200 4.801 0.3178 2.5667 -0.1397 29dop H6 3908 5.358 0.088 4.761 -0.4780 -0.4437 0.7012 29dop C3 3909 5.351 0.122 4.973 0.1416 -0.1605 0.1991 29dop H3 3910 5.448 0.073 4.981 1.2190 1.7483 -0.3085 29dop H4 3911 5.349 0.208 5.041 1.6937 0.3965 -0.4148 29dop C2 3912 5.236 0.020 5.001 0.1957 0.1925 -0.4256 29dop H1 3913 5.236 -0.063 4.929 -0.2651 -1.3479 1.2839 29dop H2 3914 5.251 -0.037 5.092 -0.1378 0.6482 -0.0794 29dop C1 3915 5.097 0.077 5.004 -0.0870 -0.6298 -0.3390 29dop O1 3916 5.076 0.198 4.997 0.2778 -0.1351 0.7334 29dop O7 3917 5.003 -0.013 5.040 0.1912 -0.4351 -0.8812 29dop C26 3918 4.861 0.035 5.039 0.0901 0.0552 -0.3684 29dop H50 3919 4.838 0.112 5.113 -0.0982 0.8143 -1.2026 29dop H51 3920 4.840 0.077 4.940 -2.6793 1.9978 0.9282 29dop C25 3921 4.769 -0.092 5.063 0.6597 -0.5379 0.0038 29dop C24 3922 4.820 -0.206 5.160 0.0942 0.1397 -0.4947 29dop O4 3923 4.712 -0.300 5.191 0.8225 0.0761 -0.3269 29dop P1 3924 4.605 -0.263 5.308 -0.3991 -0.1465 0.1593 29dop O2 3925 4.551 -0.381 5.378 0.1931 -0.4169 0.0634 29dop O3 3926 4.681 -0.209 5.418 -0.1009 -0.0105 0.3982 29dop O5 3927 4.506 -0.161 5.230 0.3924 0.1826 0.2873 29dop C23 3928 4.366 -0.201 5.243 0.1819 0.0653 0.1979 29dop C19 3929 4.272 -0.093 5.192 -0.0124 -0.1753 -0.0644 29dop N1 3930 4.241 0.016 5.289 0.3631 -0.4936 -0.4654 29dop C20 3931 4.185 0.133 5.202 0.5543 0.5486 0.6595 29dop H36 3932 4.267 0.159 5.134 -0.1366 -1.1988 -0.9534 29dop H37 3933 4.160 0.221 5.260 -1.3275 0.4685 0.0367 29dop H38 3934 4.094 0.107 5.147 2.1470 -1.9302 -1.0293 29dop C21 3935 4.363 0.070 5.357 -0.2489 0.5579 -0.0482 29dop H39 3936 4.446 0.078 5.287 0.5767 0.4972 0.8914 29dop H40 3937 4.397 0.002 5.436 -0.2465 -0.3290 -0.7906 29dop H41 3938 4.346 0.168 5.401 2.0111 0.3960 1.3869 29dop C22 3939 4.133 -0.032 5.385 -0.7293 -0.1231 -0.3142 29dop H42 3940 4.118 0.045 5.461 3.4246 -0.2643 0.8628 29dop H43 3941 4.186 -0.114 5.434 -0.0370 0.7039 0.3560 29dop H44 3942 4.040 -0.065 5.337 -0.5720 -0.5913 -0.2995 29dop H34 3943 4.316 -0.048 5.103 -1.6284 0.0282 -0.8051 29dop H35 3944 4.176 -0.133 5.159 0.7334 -2.5609 0.4740 29dop H45 3945 4.351 -0.297 5.194 0.6416 0.5673 -0.9825 29dop H46 3946 4.346 -0.221 5.348 0.3588 1.3776 0.5088 29dop H47 3947 4.898 -0.263 5.108 -0.6621 0.7605 -2.3983 29dop H48 3948 4.859 -0.160 5.251 -0.6707 1.9017 -1.0147 29dop H49 3949 4.671 -0.061 5.102 -0.3831 -1.8821 -1.4243 29dop O6 3950 4.747 -0.151 4.937 -0.1168 0.5073 -0.1292 29dop C27 3951 4.652 -0.099 4.860 0.6659 0.4198 -0.2916 29dop O8 3952 4.586 0.004 4.889 -0.4857 0.2923 -0.7644 29dop C28 3953 4.625 -0.186 4.740 -0.9110 0.1410 -0.0494 29dop H52 3954 4.630 -0.289 4.774 1.9102 1.0635 2.7583 29dop H53 3955 4.712 -0.169 4.676 0.3183 -0.5512 1.3950 29dop C29 3956 4.492 -0.151 4.672 0.5233 -0.3652 -0.2377 29dop H54 3957 4.496 -0.045 4.644 0.6492 -0.5716 -1.0045 29dop H55 3958 4.408 -0.165 4.741 2.1358 0.7917 2.1029 29dop C30 3959 4.468 -0.235 4.550 -1.0622 0.3956 -0.0536 29dop H56 3960 4.444 -0.336 4.583 -1.3373 0.5944 0.3576 29dop H57 3961 4.558 -0.235 4.488 -0.2048 -0.9733 1.1134 29dop C31 3962 4.362 -0.184 4.451 0.0114 0.1231 0.6626 29dop H58 3963 4.404 -0.095 4.404 -0.3517 0.3398 0.7429 29dop H59 3964 4.264 -0.163 4.494 0.2232 0.7324 0.8576 29dop C32 3965 4.327 -0.300 4.354 -0.0834 0.0663 -0.2332 29dop H60 3966 4.313 -0.390 4.414 2.1460 0.4776 1.0006 29dop H61 3967 4.415 -0.333 4.298 -0.2880 -0.9086 -0.0007 29dop C33 3968 4.198 -0.274 4.273 0.4299 -0.4416 -0.4413 29dop H62 3969 4.111 -0.237 4.329 -0.0861 -0.1595 -1.4114 29dop H63 3970 4.164 -0.373 4.240 -0.4539 -0.3886 0.2587 29dop C34 3971 4.213 -0.183 4.150 -0.1855 -0.6594 0.4482 29dop H64 3972 4.281 -0.223 4.075 0.0184 -1.3880 1.0111 29dop H65 3973 4.254 -0.084 4.172 2.0502 -0.9738 -1.8768 29dop C35 3974 4.082 -0.164 4.086 0.8490 -0.1751 0.4268 29dop H66 3975 4.022 -0.085 4.131 -1.1904 -0.4161 -1.6792 29dop C36 3976 4.027 -0.228 3.977 -0.0787 -0.2716 0.4978 29dop H67 3977 3.929 -0.195 3.944 0.6646 -0.4221 -2.0219 29dop C37 3978 4.079 -0.343 3.888 -0.7982 -0.0497 0.3221 29dop H68 3979 3.988 -0.395 3.854 -0.6735 0.8279 -1.4533 29dop H69 3980 4.143 -0.416 3.938 2.5699 1.9658 -0.7887 29dop C38 3981 4.152 -0.291 3.767 -1.4329 -0.3485 0.1615 29dop H70 3982 4.085 -0.216 3.724 0.4311 -0.1516 -2.6829 29dop H71 3983 4.170 -0.374 3.698 -1.3590 -0.5245 0.3911 29dop C39 3984 4.288 -0.235 3.799 -0.1991 -0.2257 0.0582 29dop H72 3985 4.339 -0.302 3.868 0.0038 -0.7375 -0.5816 29dop H73 3986 4.271 -0.139 3.848 0.2465 -0.3950 0.5412 29dop C40 3987 4.369 -0.210 3.668 0.0782 -0.4363 -0.1447 29dop H74 3988 4.309 -0.141 3.609 -0.3598 0.6016 1.4528 29dop H75 3989 4.369 -0.302 3.609 0.5879 -0.1869 -0.5410 29dop C41 3990 4.514 -0.170 3.694 0.5789 0.4650 -0.4693 29dop H76 3991 4.516 -0.076 3.749 2.6894 -0.0591 0.4429 29dop H77 3992 4.564 -0.158 3.597 -0.5782 1.6529 -0.9569 29dop C42 3993 4.601 -0.281 3.761 -0.1152 -0.6536 0.3794 29dop H78 3994 4.588 -0.383 3.722 0.6261 -0.3794 -0.6249 29dop H79 3995 4.568 -0.276 3.865 -1.2541 -0.2009 0.0173 29dop C43 3996 4.756 -0.239 3.752 -0.1185 -0.6526 0.2078 29dop H80 3997 4.815 -0.314 3.805 2.2414 1.0327 0.1266 29dop H81 3998 4.772 -0.136 3.784 1.7040 -0.9383 0.3065 29dop C44 3999 4.809 -0.252 3.612 0.2472 -0.2793 0.9803 29dop H82 4000 4.915 -0.231 3.602 -0.0293 0.4782 -0.6593 29dop H83 4001 4.768 -0.173 3.549 -0.9959 -0.1329 1.9166 29dop H84 4002 4.794 -0.348 3.562 -0.2758 -0.1650 0.9129 30dop C18 4003 0.895 4.403 3.851 -0.8079 -0.3891 0.7248 30dop H31 4004 0.998 4.416 3.819 -2.0418 1.3034 -3.1208 30dop H32 4005 0.878 4.486 3.921 -0.8016 0.7668 -0.5925 30dop H33 4006 0.825 4.414 3.768 -0.0848 -0.3610 0.1050 30dop C17 4007 0.870 4.265 3.904 0.9489 0.0646 -0.1131 30dop H29 4008 0.948 4.242 3.977 -0.0761 0.3786 1.1095 30dop H30 4009 0.770 4.270 3.946 1.4987 0.6480 1.1748 30dop C16 4010 0.871 4.165 3.788 0.6251 -0.3548 -0.3921 30dop H27 4011 0.796 4.187 3.711 0.7550 -1.7252 -0.9445 30dop H28 4012 0.970 4.157 3.741 0.7450 0.7565 -0.3588 30dop C15 4013 0.845 4.024 3.854 -0.0942 -0.4787 0.4765 30dop H25 4014 0.857 3.952 3.773 0.4282 -0.2171 0.3158 30dop H26 4015 0.933 4.003 3.915 0.1994 -0.3953 0.0882 30dop C14 4016 0.709 3.993 3.930 -0.2023 0.6517 0.2208 30dop H23 4017 0.692 4.057 4.017 -1.0223 0.0408 0.5310 30dop H24 4018 0.625 4.019 3.864 -0.7809 -1.1296 0.1904 30dop C13 4019 0.710 3.848 3.994 0.2536 -0.2085 -0.5543 30dop H21 4020 0.801 3.828 4.051 -0.2226 -2.0454 -0.3545 30dop H22 4021 0.635 3.848 4.073 2.6686 0.5063 1.8895 30dop C12 4022 0.699 3.729 3.894 0.0125 0.3436 0.1786 30dop H19 4023 0.618 3.736 3.821 0.1434 1.1822 0.0981 30dop H20 4024 0.789 3.722 3.832 -0.4408 2.3723 -0.8043 30dop C11 4025 0.684 3.595 3.969 -0.1209 0.1825 -0.4190 30dop H17 4026 0.589 3.596 4.022 1.2391 -1.6942 2.2416 30dop H18 4027 0.665 3.517 3.895 -2.7334 1.7036 -1.4913 30dop C10 4028 0.808 3.563 4.061 0.1421 -0.0674 0.1249 30dop H16 4029 0.910 3.591 4.036 -0.6468 2.7434 -0.1788 30dop C9 4030 0.787 3.524 4.182 0.2801 0.2582 0.7534 30dop H15 4031 0.876 3.514 4.244 -0.6281 -0.6742 1.9529 30dop C8 4032 0.660 3.486 4.254 -0.5027 -0.8668 0.1678 30dop H13 4033 0.571 3.464 4.193 -0.8716 0.0334 0.3581 30dop H14 4034 0.684 3.394 4.306 0.6831 -1.1722 -0.8771 30dop C7 4035 0.646 3.607 4.352 -0.5507 -0.2389 -0.0832 30dop H11 4036 0.727 3.601 4.426 1.2472 2.0937 -1.6820 30dop H12 4037 0.665 3.705 4.308 0.1901 -0.0243 0.6914 30dop C6 4038 0.521 3.592 4.439 -0.5140 -0.0106 0.1109 30dop H9 4039 0.427 3.597 4.384 -1.0314 -2.0159 0.7193 30dop H10 4040 0.517 3.491 4.481 -3.2900 0.3848 0.9861 30dop C5 4041 0.515 3.693 4.558 -0.2642 0.3297 1.4207 30dop H7 4042 0.588 3.669 4.636 0.0882 -1.2906 0.6270 30dop H8 4043 0.523 3.792 4.511 -2.5964 0.3936 1.0314 30dop C4 4044 0.377 3.701 4.619 0.0371 1.2472 0.2170 30dop H5 4045 0.308 3.744 4.546 -0.3925 -0.5895 -0.5293 30dop H6 4046 0.343 3.600 4.644 -0.0684 1.7674 2.3339 30dop C3 4047 0.386 3.778 4.745 -0.5420 -0.5763 0.1237 30dop H3 4048 0.443 3.722 4.819 -0.8453 0.5418 1.2398 30dop H4 4049 0.439 3.869 4.714 1.5871 -1.3523 1.2755 30dop C2 4050 0.242 3.811 4.804 0.1162 -0.1916 0.6907 30dop H1 4051 0.178 3.865 4.734 1.1121 2.4914 1.7076 30dop H2 4052 0.192 3.722 4.842 1.7667 -1.5538 -0.1729 30dop C1 4053 0.260 3.912 4.912 -0.2217 -0.1189 0.0308 30dop O1 4054 0.365 3.974 4.933 0.6023 -0.3686 0.3149 30dop O7 4055 0.151 3.924 4.985 -0.3757 0.4035 -0.4563 30dop C26 4056 0.159 3.996 5.109 -0.3954 0.1397 -0.5507 30dop H50 4057 0.244 3.956 5.165 0.6951 1.5811 -1.1165 30dop H51 4058 0.194 4.099 5.094 0.4217 -0.1283 -0.5360 30dop C25 4059 0.023 3.996 5.184 1.1635 -0.1624 0.9925 30dop C24 4060 -0.021 3.853 5.211 0.3398 -0.1340 -0.3130 30dop O4 4061 -0.147 3.858 5.296 0.2721 -0.0970 0.1035 30dop P1 4062 -0.196 3.715 5.348 0.2274 -0.1233 -0.1729 30dop O2 4063 -0.315 3.655 5.280 0.0996 0.4354 -0.0486 30dop O3 4064 -0.096 3.606 5.330 -0.8770 0.0993 -0.3428 30dop O5 4065 -0.202 3.740 5.503 0.6424 -0.3669 -0.5007 30dop C23 4066 -0.078 3.749 5.578 -0.1750 1.1976 -0.4871 30dop C19 4067 -0.104 3.755 5.733 0.1856 -0.6108 0.0777 30dop N1 4068 0.022 3.748 5.817 0.4762 -0.3536 0.3352 30dop C20 4069 -0.015 3.768 5.957 -0.2248 -0.2596 0.0160 30dop H36 4070 -0.066 3.864 5.953 0.7854 0.3589 1.2066 30dop H37 4071 0.080 3.767 6.010 -0.3853 -0.8013 0.2985 30dop H38 4072 -0.085 3.690 5.986 1.6497 -2.3193 -0.6766 30dop C21 4073 0.124 3.852 5.772 -0.4164 -0.2707 0.3021 30dop H39 4074 0.156 3.835 5.669 -0.1118 0.7010 0.2220 30dop H40 4075 0.210 3.839 5.838 -0.5703 0.7551 0.7248 30dop H41 4076 0.080 3.950 5.792 -0.1278 -0.7515 3.7544 30dop C22 4077 0.085 3.612 5.805 0.0143 0.3803 0.8872 30dop H42 4078 0.015 3.528 5.811 -0.9330 0.9966 -0.7670 30dop H43 4079 0.167 3.593 5.874 1.0502 -0.1245 -0.4230 30dop H44 4080 0.129 3.602 5.705 -1.8693 -1.0581 0.1290 30dop H34 4081 -0.142 3.855 5.754 1.1074 -0.4541 1.0903 30dop H35 4082 -0.176 3.682 5.769 0.6743 -1.0929 0.0923 30dop H45 4083 -0.012 3.666 5.550 -1.0999 0.2007 0.2103 30dop H46 4084 -0.028 3.839 5.540 2.0851 -0.1020 -0.8101 30dop H47 4085 -0.050 3.811 5.115 -1.6376 2.2857 -0.8693 30dop H48 4086 0.064 3.810 5.265 0.2163 -0.2675 -0.2275 30dop H49 4087 0.036 4.035 5.285 0.0894 1.7438 0.4370 30dop O6 4088 -0.079 4.066 5.098 0.0672 -0.4227 0.7074 30dop C27 4089 -0.072 4.198 5.093 -0.5023 -0.6649 -0.0310 30dop O8 4090 -0.002 4.261 5.171 0.1452 0.4964 0.3808 30dop C28 4091 -0.153 4.266 4.985 0.1499 -0.0632 0.3343 30dop H52 4092 -0.198 4.353 5.033 -1.8117 0.1750 -1.7719 30dop H53 4093 -0.236 4.201 4.956 0.1984 -0.7443 1.6825 30dop C29 4094 -0.072 4.313 4.857 -0.0612 -0.1152 -0.3314 30dop H54 4095 -0.011 4.398 4.886 -1.8449 2.2092 -2.8837 30dop H55 4096 -0.144 4.343 4.781 -1.3901 -0.0210 0.9208 30dop C30 4097 0.019 4.203 4.787 0.8091 0.1309 0.2036 30dop H56 4098 -0.047 4.123 4.752 0.6635 -1.5585 3.8574 30dop H57 4099 0.082 4.145 4.855 0.8714 -1.0033 -0.7763 30dop C31 4100 0.106 4.259 4.673 -0.2385 0.1490 0.1974 30dop H58 4101 0.172 4.334 4.719 0.3933 -1.5776 2.2738 30dop H59 4102 0.055 4.322 4.600 -2.3578 -0.7839 0.7789 30dop C32 4103 0.190 4.149 4.606 -0.9447 -0.1669 0.2108 30dop H60 4104 0.131 4.066 4.567 -1.5450 0.9575 -1.3888 30dop H61 4105 0.257 4.102 4.679 0.4420 1.9708 0.4060 30dop C33 4106 0.272 4.209 4.484 0.0836 0.3207 0.4151 30dop H62 4107 0.330 4.296 4.518 0.9225 -0.9255 2.3582 30dop H63 4108 0.204 4.242 4.406 -0.2981 -1.3816 -0.0119 30dop C34 4109 0.358 4.102 4.397 0.1892 -0.4838 -0.0696 30dop H64 4110 0.438 4.056 4.455 0.5907 -0.6869 -0.7689 30dop H65 4111 0.419 4.168 4.334 0.9543 -0.5913 0.5443 30dop C35 4112 0.283 4.000 4.315 -0.2111 -0.1273 0.7274 30dop H66 4113 0.243 3.922 4.379 1.9862 -1.2305 0.8376 30dop C36 4114 0.264 3.998 4.180 0.2243 0.4120 -0.4442 30dop H67 4115 0.200 3.915 4.150 -0.6385 1.0639 -0.4504 30dop C37 4116 0.318 4.096 4.091 0.6293 0.2933 0.6244 30dop H68 4117 0.334 4.060 3.989 1.2367 2.2426 -0.0203 30dop H69 4118 0.416 4.129 4.125 1.0845 0.2222 -0.5705 30dop C38 4119 0.218 4.218 4.082 0.4282 0.1984 -0.0288 30dop H70 4120 0.196 4.261 4.180 -1.0140 2.3420 -1.2186 30dop H71 4121 0.122 4.177 4.051 0.5248 -0.3479 0.3903 30dop C39 4122 0.255 4.338 3.985 0.4102 0.2508 -0.2500 30dop H72 4123 0.177 4.414 3.981 -0.2636 -0.4089 0.2861 30dop H73 4124 0.266 4.308 3.881 0.4873 -1.6210 0.2482 30dop C40 4125 0.381 4.416 4.032 -0.0199 -0.2131 0.9146 30dop H74 4126 0.460 4.342 4.046 -0.8236 -0.9487 1.7977 30dop H75 4127 0.360 4.473 4.123 -1.4701 2.3491 -0.9046 30dop C41 4128 0.428 4.508 3.911 0.1278 0.3004 0.0100 30dop H76 4129 0.346 4.575 3.882 -1.2298 -0.3326 2.1509 30dop H77 4130 0.453 4.449 3.823 -0.0200 0.5114 -0.1775 30dop C42 4131 0.557 4.593 3.936 -0.2774 -0.7153 -0.8128 30dop H78 4132 0.637 4.520 3.935 -1.4552 -2.0421 -0.7396 30dop H79 4133 0.551 4.636 4.036 0.4694 -3.2134 0.3829 30dop C43 4134 0.582 4.701 3.833 0.3542 -0.0210 -0.0539 30dop H80 4135 0.679 4.740 3.865 2.5009 -3.5992 -1.5597 30dop H81 4136 0.501 4.773 3.841 0.4337 0.0889 -0.2638 30dop C44 4137 0.598 4.644 3.691 0.5344 0.2153 -0.7780 30dop H82 4138 0.631 4.717 3.617 -1.5753 0.1345 -1.8621 30dop H83 4139 0.501 4.609 3.656 -1.6520 2.9469 2.0361 30dop H84 4140 0.670 4.562 3.699 -0.4567 -0.5071 1.8737 31dop C18 4141 1.401 4.975 3.580 0.8143 -0.2723 -0.4393 31dop H31 4142 1.507 4.958 3.557 0.5673 -0.5646 -1.3942 31dop H32 4143 1.351 5.018 3.493 -1.9209 -1.1792 0.5723 31dop H33 4144 1.341 4.885 3.590 -3.1250 1.9732 -1.8618 31dop C17 4145 1.395 5.075 3.701 -0.5359 -0.9177 -0.9936 31dop H29 4146 1.436 5.174 3.680 -1.2620 -0.1142 1.1746 31dop H30 4147 1.289 5.098 3.713 0.1093 1.7729 0.2531 31dop C16 4148 1.452 5.021 3.828 -0.3322 -0.3059 -0.0880 31dop H27 4149 1.404 4.924 3.844 2.5306 -2.1420 -1.7964 31dop H28 4150 1.557 4.992 3.825 -0.2158 -0.3943 2.6960 31dop C15 4151 1.438 5.097 3.963 -0.4141 -0.7272 0.1081 31dop H25 4152 1.334 5.129 3.965 -0.4224 -0.7989 2.3365 31dop H26 4153 1.445 5.034 4.051 -0.7171 0.4303 0.9825 31dop C14 4154 1.549 5.213 3.962 1.0008 0.8926 -0.1746 31dop H23 4155 1.635 5.158 3.924 0.5591 -1.4696 1.9977 31dop H24 4156 1.509 5.291 3.897 -0.1631 0.9413 0.5640 31dop C13 4157 1.570 5.258 4.105 -1.3253 0.3526 -0.0818 31dop H21 4158 1.597 5.175 4.171 -2.7609 -0.2348 -0.1824 31dop H22 4159 1.666 5.307 4.090 -1.0130 -0.4756 -0.8488 31dop C12 4160 1.460 5.350 4.153 -0.2174 -0.5887 -0.6237 31dop H19 4161 1.471 5.445 4.100 0.2189 0.8733 1.9240 31dop H20 4162 1.360 5.310 4.134 -1.0985 0.9632 0.5274 31dop C11 4163 1.476 5.391 4.297 -0.2726 0.0989 1.0130 31dop H17 4164 1.457 5.298 4.351 -0.0903 -1.3599 -1.2934 31dop H18 4165 1.579 5.421 4.315 1.1303 -0.8352 -3.8822 31dop C10 4166 1.382 5.501 4.342 -0.0163 0.0608 0.4313 31dop H16 4167 1.415 5.602 4.317 -2.7007 0.5910 -1.3316 31dop C9 4168 1.257 5.485 4.390 0.4904 -0.5715 -0.0877 31dop H15 4169 1.197 5.573 4.414 2.1402 0.9184 -1.0967 31dop C8 4170 1.196 5.348 4.409 -0.2532 -0.1850 -0.4387 31dop H13 4171 1.095 5.347 4.367 -0.4742 2.1460 -0.1116 31dop H14 4172 1.257 5.266 4.369 0.8803 1.1773 -1.5895 31dop C7 4173 1.170 5.338 4.563 0.0121 -0.2437 0.7083 31dop H11 4174 1.111 5.423 4.598 0.3438 0.3161 -0.0563 31dop H12 4175 1.121 5.241 4.574 -1.0526 0.2153 0.1428 31dop C6 4176 1.307 5.324 4.635 -0.0179 0.4749 -0.2954 31dop H9 4177 1.356 5.241 4.583 -0.0240 -1.2641 2.3317 31dop H10 4178 1.366 5.416 4.629 2.9622 -1.1585 1.7700 31dop C5 4179 1.292 5.269 4.783 0.4658 -0.0362 -0.6611 31dop H7 4180 1.226 5.337 4.837 -1.0381 -1.9894 0.1092 31dop H8 4181 1.240 5.173 4.786 2.0234 -0.9186 1.9059 31dop C4 4182 1.420 5.249 4.864 0.2357 -0.1204 -0.4170 31dop H5 4183 1.487 5.334 4.879 1.8811 -1.6661 1.5829 31dop H6 4184 1.390 5.221 4.965 0.2441 -0.5963 -0.5419 31dop C3 4185 1.508 5.131 4.810 -0.5797 -0.6092 -0.2692 31dop H3 4186 1.471 5.034 4.844 -0.3144 -1.0252 -1.1311 31dop H4 4187 1.518 5.119 4.702 1.7117 0.4382 -0.2284 31dop C2 4188 1.657 5.142 4.862 0.3378 1.1113 -0.1037 31dop H1 4189 1.720 5.061 4.825 -1.1681 -1.7195 2.9330 31dop H2 4190 1.703 5.237 4.833 0.5293 0.8266 -0.7420 31dop C1 4191 1.656 5.137 5.013 0.6813 0.6609 0.0985 31dop O1 4192 1.688 5.228 5.081 0.1537 0.1183 -0.7029 31dop O7 4193 1.611 5.015 5.059 0.8606 -0.8390 0.2654 31dop C26 4194 1.621 4.989 5.201 0.0969 -0.4916 0.3219 31dop H50 4195 1.722 4.956 5.229 0.3387 -1.0073 -1.0788 31dop H51 4196 1.596 5.082 5.253 -0.7977 -0.0322 -0.8867 31dop C25 4197 1.518 4.879 5.235 0.0053 -0.9863 0.2773 31dop C24 4198 1.546 4.835 5.382 -0.0470 -0.0076 -0.2069 31dop O4 4199 1.438 4.747 5.422 0.2916 -0.3760 -0.6788 31dop P1 4200 1.442 4.668 5.562 0.1273 -0.1833 0.5784 31dop O2 4201 1.408 4.524 5.547 0.3360 -0.1769 -0.4735 31dop O3 4202 1.564 4.677 5.643 -0.3816 0.3831 0.2747 31dop O5 4203 1.322 4.760 5.626 -0.2323 -0.2143 0.2613 31dop C23 4204 1.294 4.761 5.763 -0.1228 0.0904 0.1440 31dop C19 4205 1.137 4.761 5.785 0.3390 0.2055 0.5369 31dop N1 4206 1.067 4.898 5.769 0.3444 0.1125 -0.1469 31dop C20 4207 1.130 5.009 5.844 -0.3150 0.2184 0.3633 31dop H36 4208 1.228 5.019 5.797 -1.8899 0.1290 -3.2749 31dop H37 4209 1.125 4.989 5.951 -2.3348 1.1017 0.4873 31dop H38 4210 1.073 5.101 5.832 -0.7886 0.0386 1.1399 31dop C21 4211 0.934 4.882 5.834 0.1408 -0.6282 0.1762 31dop H39 4212 0.945 4.882 5.942 -3.1272 0.1707 0.6285 31dop H40 4213 0.884 4.798 5.786 1.3811 -0.9427 -0.6065 31dop H41 4214 0.878 4.974 5.819 -0.3211 -1.0462 -0.7453 31dop C22 4215 1.046 4.932 5.624 0.1457 -0.2379 0.4752 31dop H42 4216 1.001 5.032 5.620 -2.1203 -1.1351 1.8947 31dop H43 4217 0.981 4.856 5.582 3.0410 -1.9035 -1.3547 31dop H44 4218 1.144 4.929 5.575 -0.3844 3.8445 -1.3194 31dop H34 4219 1.090 4.688 5.719 0.2582 1.4620 -0.8378 31dop H35 4220 1.116 4.720 5.884 1.4405 -1.2550 0.2117 31dop H45 4221 1.341 4.676 5.814 -1.3176 -0.5958 0.1519 31dop H46 4222 1.348 4.847 5.801 2.1286 -1.1101 -0.1812 31dop H47 4223 1.647 4.795 5.394 -0.3418 -0.9630 -0.8564 31dop H48 4224 1.538 4.928 5.439 2.5973 -1.3065 2.5623 31dop H49 4225 1.427 4.935 5.214 0.6858 0.0136 -0.0317 31dop O6 4226 1.529 4.766 5.155 -0.1907 0.0453 0.0808 31dop C27 4227 1.638 4.701 5.109 1.0903 0.3617 -0.1211 31dop O8 4228 1.753 4.730 5.139 0.0893 -0.2277 -0.8037 31dop C28 4229 1.598 4.591 5.013 -0.0268 0.3860 -0.6778 31dop H52 4230 1.494 4.606 4.984 -0.8762 1.4036 2.5361 31dop H53 4231 1.589 4.499 5.071 0.8176 0.8743 0.2639 31dop C29 4232 1.701 4.578 4.898 0.4749 -0.2198 0.5836 31dop H54 4233 1.805 4.564 4.928 1.1114 1.2167 -0.7942 31dop H55 4234 1.711 4.667 4.836 1.6505 -0.2515 0.7162 31dop C30 4235 1.652 4.466 4.798 -0.1608 0.4957 0.0935 31dop H56 4236 1.553 4.424 4.820 -0.1941 0.9332 0.7887 31dop H57 4237 1.724 4.384 4.805 0.1442 0.7808 0.2966 31dop C31 4238 1.665 4.511 4.646 -0.8329 0.3240 0.2038 31dop H58 4239 1.759 4.566 4.640 -0.2671 -0.7443 -1.2302 31dop H59 4240 1.580 4.569 4.609 -0.5286 -1.2002 -3.2330 31dop C32 4241 1.678 4.385 4.561 -0.3164 0.5121 0.4866 31dop H60 4242 1.582 4.334 4.573 -0.3093 0.4902 0.4315 31dop H61 4243 1.752 4.322 4.610 -1.2868 -0.6421 0.5229 31dop C33 4244 1.700 4.417 4.409 -0.7129 0.3409 0.5581 31dop H62 4245 1.783 4.487 4.396 -0.6728 0.3665 0.9673 31dop H63 4246 1.609 4.460 4.367 -0.8736 1.5798 2.1148 31dop C34 4247 1.731 4.286 4.330 -0.0114 -0.5705 -0.5536 31dop H64 4248 1.658 4.207 4.349 -1.2915 0.3293 -1.6005 31dop H65 4249 1.828 4.250 4.366 -0.8809 -2.6424 -0.1192 31dop C35 4250 1.739 4.317 4.183 0.9547 0.3176 -0.0746 31dop H66 4251 1.814 4.388 4.151 0.7302 1.2994 1.4672 31dop C36 4252 1.655 4.272 4.088 0.2128 0.2286 -0.0086 31dop H67 4253 1.674 4.312 3.989 2.7321 -3.1245 -1.1045 31dop C37 4254 1.540 4.181 4.108 0.6868 -0.4637 -0.4585 31dop H68 4255 1.467 4.224 4.177 -0.9564 -1.6110 -1.4143 31dop H69 4256 1.567 4.084 4.150 -1.5000 0.5338 3.8481 31dop C38 4257 1.481 4.142 3.965 -0.5618 -0.6769 -0.1831 31dop H70 4258 1.428 4.047 3.971 0.5571 -1.3454 -0.5394 31dop H71 4259 1.562 4.128 3.893 1.7723 -1.0273 2.3255 31dop C39 4260 1.381 4.250 3.914 0.0413 -0.1180 -0.9681 31dop H72 4261 1.448 4.334 3.892 0.2416 -0.2115 -0.7061 31dop H73 4262 1.305 4.280 3.987 3.3437 3.3057 1.4929 31dop C40 4263 1.308 4.197 3.792 -0.2654 -0.1736 0.1088 31dop H74 4264 1.230 4.270 3.769 -0.9108 -1.4729 -2.0639 31dop H75 4265 1.260 4.102 3.814 -0.5593 -0.3481 -1.2261 31dop C41 4266 1.398 4.186 3.665 0.5517 -0.3133 0.4082 31dop H76 4267 1.468 4.103 3.673 -1.5596 -2.2056 0.1862 31dop H77 4268 1.449 4.278 3.636 -2.5295 1.0536 -1.2187 31dop C42 4269 1.301 4.146 3.550 -0.6060 0.1106 -0.1305 31dop H78 4270 1.346 4.142 3.451 -1.1109 1.8165 -0.4635 31dop H79 4271 1.238 4.234 3.537 -2.2642 -0.8636 0.9257 31dop C43 4272 1.213 4.020 3.563 0.6745 0.5648 -0.5994 31dop H80 4273 1.144 4.020 3.648 -0.5252 0.1667 -1.5365 31dop H81 4274 1.272 3.932 3.587 -1.7762 -0.7316 1.0860 31dop C44 4275 1.130 3.995 3.431 -0.4860 0.4482 -0.4115 31dop H82 4276 1.057 4.074 3.413 0.3101 1.3616 0.2300 31dop H83 4277 1.091 3.894 3.437 -3.7253 1.6764 3.1353 31dop H84 4278 1.200 3.992 3.346 -0.0883 -1.6413 -0.0687 32dop C18 4279 3.176 4.698 3.748 -0.1981 -0.0987 0.5690 32dop H31 4280 3.161 4.673 3.643 -0.8801 0.4909 0.5172 32dop H32 4281 3.214 4.612 3.804 -1.1343 0.1776 1.6456 32dop H33 4282 3.255 4.770 3.768 -1.4904 1.7369 -0.6660 32dop C17 4283 3.047 4.746 3.796 0.1422 0.1874 -0.7036 32dop H29 4284 2.971 4.681 3.751 -2.1249 1.7660 0.6752 32dop H30 4285 3.050 4.749 3.905 0.3201 0.8030 -0.7240 32dop C16 4286 3.017 4.889 3.752 -1.0390 -0.2134 0.4721 32dop H27 4287 3.089 4.955 3.800 1.5992 -0.6361 -2.5419 32dop H28 4288 3.043 4.901 3.647 1.1587 1.7278 1.1455 32dop C15 4289 2.872 4.926 3.774 -0.0892 0.0086 -0.1317 32dop H25 4290 2.838 5.017 3.723 -1.9050 -0.8004 -0.4561 32dop H26 4291 2.809 4.848 3.732 -0.0705 -0.0386 -0.0689 32dop C14 4292 2.834 4.950 3.921 0.0573 0.3281 -0.2894 32dop H23 4293 2.847 4.866 3.989 -0.9538 0.8481 0.5707 32dop H24 4294 2.875 5.044 3.959 0.1854 -0.8082 2.6178 32dop C13 4295 2.684 4.973 3.926 0.7062 -0.1676 -0.6636 32dop H21 4296 2.659 5.070 3.882 -0.2991 0.8748 2.0027 32dop H22 4297 2.623 4.892 3.887 3.6845 -3.2039 0.5033 32dop C12 4298 2.645 4.974 4.080 -0.0200 -0.7024 0.1352 32dop H19 4299 2.644 4.869 4.110 0.7652 0.4518 5.0893 32dop H20 4300 2.718 5.018 4.147 -0.1600 0.8910 -0.7193 32dop C11 4301 2.505 5.045 4.106 -0.4785 -0.3061 -0.1969 32dop H17 4302 2.427 4.998 4.047 -0.2527 -1.0464 0.0770 32dop H18 4303 2.470 5.026 4.208 0.4197 2.2259 0.6740 32dop C10 4304 2.510 5.189 4.059 -0.4973 0.3023 -0.3228 32dop H16 4305 2.493 5.200 3.952 -1.8252 2.5802 0.0665 32dop C9 4306 2.536 5.295 4.135 -0.4122 -0.1152 0.4199 32dop H15 4307 2.564 5.390 4.090 0.7416 -1.1919 -1.2693 32dop C8 4308 2.561 5.296 4.284 1.1200 -0.0751 0.2069 32dop H13 4309 2.551 5.196 4.328 -0.9786 -0.3026 -0.6700 32dop H14 4310 2.664 5.324 4.305 0.1032 3.5625 1.0052 32dop C7 4311 2.478 5.410 4.350 -0.5828 0.4892 -0.8557 32dop H11 4312 2.501 5.506 4.303 -1.4780 1.8818 1.4038 32dop H12 4313 2.371 5.399 4.328 -0.7389 -0.3321 0.2112 32dop C6 4314 2.493 5.411 4.500 0.6032 0.4959 0.1118 32dop H9 4315 2.464 5.309 4.527 -1.6593 1.0409 -0.0188 32dop H10 4316 2.595 5.427 4.534 1.1220 -1.4198 -0.4399 32dop C5 4317 2.392 5.510 4.570 0.5226 0.0124 0.0412 32dop H7 4318 2.372 5.599 4.510 -1.1327 0.8249 1.6925 32dop H8 4319 2.294 5.463 4.579 1.3851 -2.0993 -0.8125 32dop C4 4320 2.429 5.561 4.708 -0.5298 0.2527 0.4778 32dop H5 4321 2.520 5.621 4.706 -0.4948 0.1907 -1.0984 32dop H6 4322 2.343 5.622 4.740 2.2289 3.5825 2.2547 32dop C3 4323 2.460 5.438 4.801 -0.3343 -0.2296 0.2966 32dop H3 4324 2.402 5.350 4.772 -0.0811 -0.3822 0.2642 32dop H4 4325 2.565 5.413 4.788 -0.1045 1.2999 -1.1814 32dop C2 4326 2.437 5.473 4.949 -0.7919 0.4807 0.2804 32dop H1 4327 2.483 5.400 5.016 1.6407 0.8671 -0.8416 32dop H2 4328 2.495 5.561 4.977 1.4871 -0.1550 -2.0418 32dop C1 4329 2.292 5.477 4.984 -0.3629 0.3231 -1.0722 32dop O1 4330 2.194 5.456 4.910 0.4711 -0.5672 0.5548 32dop O7 4331 2.276 5.523 5.118 0.8103 0.3591 0.0253 32dop C26 4332 2.144 5.555 5.166 -0.4542 -0.1116 -0.1395 32dop H50 4333 2.081 5.611 5.096 0.6493 0.5529 -0.6297 32dop H51 4334 2.090 5.467 5.201 0.5251 -1.5922 -2.1112 32dop C25 4335 2.175 5.662 5.276 0.9587 -0.1960 0.3107 32dop C24 4336 2.041 5.702 5.351 -1.2938 -0.7641 0.2158 32dop O4 4337 2.070 5.790 5.455 -0.2420 0.1798 0.2081 32dop P1 4338 1.947 5.834 5.543 -0.4154 0.5841 -0.1841 32dop O2 4339 1.897 5.709 5.603 -0.2556 -0.4060 0.3586 32dop O3 4340 1.973 5.906 5.669 0.6387 -0.8554 -0.1574 32dop O5 4341 1.847 5.917 5.449 -0.0978 0.5190 0.4058 32dop C23 4342 1.714 5.867 5.429 -0.0199 -0.2122 0.5498 32dop C19 4343 1.646 5.892 5.568 -0.1213 -0.0365 0.4706 32dop N1 4344 1.602 6.041 5.585 0.5359 0.0269 0.2503 32dop C20 4345 1.520 6.050 5.710 -0.0235 -0.3788 -0.4308 32dop H36 4346 1.573 6.012 5.797 0.2565 0.7067 -0.1040 32dop H37 4347 1.421 6.007 5.691 -0.5961 0.0424 1.3695 32dop H38 4348 1.513 6.158 5.730 2.5305 -0.1891 -0.3035 32dop C21 4349 1.520 6.090 5.467 0.4623 -0.0212 0.3345 32dop H39 4350 1.459 6.006 5.432 0.8796 -0.6702 1.1353 32dop H40 4351 1.588 6.131 5.392 -1.7589 4.2510 0.4005 32dop H41 4352 1.468 6.180 5.499 3.7165 1.5764 1.5242 32dop C22 4353 1.721 6.128 5.613 0.0200 -0.1798 -0.2666 32dop H42 4354 1.791 6.128 5.529 -0.0560 -0.6142 -0.3328 32dop H43 4355 1.773 6.097 5.704 -1.2931 0.0672 0.5989 32dop H44 4356 1.684 6.226 5.642 -1.1097 -0.7493 0.2620 32dop H34 4357 1.556 5.831 5.558 0.7244 -0.9818 -3.0463 32dop H35 4358 1.706 5.866 5.655 -2.1979 -0.3932 1.8756 32dop H45 4359 1.663 5.913 5.345 0.3315 0.8724 0.9179 32dop H46 4360 1.710 5.758 5.420 -0.7991 -0.1848 0.5021 32dop H47 4361 1.969 5.755 5.289 -1.4666 -0.1402 0.9286 32dop H48 4362 1.987 5.612 5.382 1.5193 -2.4273 0.6843 32dop H49 4363 2.232 5.614 5.355 0.2838 -0.3028 0.7474 32dop O6 4364 2.243 5.784 5.231 0.6803 -0.3388 -0.2458 32dop C27 4365 2.381 5.795 5.229 -0.2060 0.4597 0.0722 32dop O8 4366 2.454 5.715 5.276 0.3064 0.1621 0.0503 32dop C28 4367 2.422 5.912 5.145 -0.4524 -0.6051 -0.5720 32dop H52 4368 2.354 5.997 5.150 1.1286 0.7136 -0.9031 32dop H53 4369 2.417 5.875 5.042 -2.1250 -0.4740 -0.5710 32dop C29 4370 2.565 5.973 5.162 0.1634 -0.1638 0.2835 32dop H54 4371 2.579 6.002 5.266 1.9702 -3.0460 0.9606 32dop H55 4372 2.568 6.050 5.084 0.5586 -2.6031 -2.2790 32dop C30 4373 2.675 5.875 5.119 -0.2618 0.4032 -0.1276 32dop H56 4374 2.643 5.839 5.021 -0.7715 1.1027 -0.2308 32dop H57 4375 2.674 5.786 5.182 -2.1842 -0.1841 -0.8972 32dop C31 4376 2.812 5.941 5.114 -0.3011 0.8564 -0.1235 32dop H58 4377 2.888 5.864 5.133 0.3314 1.8671 1.5812 32dop H59 4378 2.834 6.010 5.195 2.4476 -1.3025 1.1597 32dop C32 4379 2.851 6.006 4.979 0.2061 0.2854 -0.4842 32dop H60 4380 2.787 6.092 4.962 -2.1986 -1.3683 -0.2868 32dop H61 4381 2.839 5.936 4.896 0.5808 1.1716 -1.2910 32dop C33 4382 2.995 6.052 4.990 -0.8874 0.0117 -0.1943 32dop H62 4383 3.056 5.965 5.019 0.5921 1.2612 0.6130 32dop H63 4384 2.997 6.123 5.073 -1.2063 0.1745 -0.3238 32dop C34 4385 3.039 6.124 4.857 0.3424 0.0448 -0.0274 32dop H64 4386 2.964 6.198 4.828 0.4359 -1.2703 -4.3526 32dop H65 4387 3.039 6.061 4.767 -0.3052 2.3608 -1.7459 32dop C35 4388 3.170 6.193 4.873 0.6549 0.9525 -0.3612 32dop H66 4389 3.195 6.247 4.963 1.7120 0.3283 -0.2611 32dop C36 4390 3.267 6.181 4.780 -0.4095 0.4394 -0.4344 32dop H67 4391 3.357 6.238 4.799 -0.0252 -0.5655 0.9019 32dop C37 4392 3.260 6.115 4.643 -0.5615 0.4423 0.4971 32dop H68 4393 3.164 6.095 4.595 -1.1610 2.9693 0.5438 32dop H69 4394 3.304 6.019 4.671 0.5052 1.2527 1.7238 32dop C38 4395 3.359 6.189 4.542 -0.3388 -0.6571 -1.1351 32dop H70 4396 3.460 6.171 4.580 -0.9361 -2.0728 -0.1428 32dop H71 4397 3.336 6.295 4.558 0.8761 -0.4930 -0.3841 32dop C39 4398 3.338 6.143 4.397 -0.0815 0.0296 -0.1428 32dop H72 4399 3.397 6.208 4.332 1.4029 0.7617 1.8213 32dop H73 4400 3.234 6.163 4.372 -0.1620 -0.6320 -0.3619 32dop C40 4401 3.373 5.992 4.372 -0.1547 0.1822 -0.3939 32dop H74 4402 3.304 5.932 4.432 -1.4397 2.4409 0.5124 32dop H75 4403 3.471 5.974 4.417 -0.1254 -0.2789 -0.6316 32dop C41 4404 3.352 5.958 4.221 0.3977 -0.0460 0.3166 32dop H76 4405 3.388 6.041 4.160 1.6615 -1.6906 -1.3375 32dop H77 4406 3.243 5.957 4.210 0.1099 -0.1690 2.7425 32dop C42 4407 3.406 5.819 4.170 0.5338 -0.5798 -0.3526 32dop H78 4408 3.367 5.742 4.236 2.6619 -1.0316 0.4568 32dop H79 4409 3.515 5.815 4.177 0.4010 -1.2572 2.1560 32dop C43 4410 3.373 5.794 4.020 -0.6466 0.3612 0.3722 32dop H80 4411 3.395 5.877 3.953 -0.5339 0.6256 0.7292 32dop H81 4412 3.265 5.785 4.008 -0.4528 -0.3965 -0.9282 32dop C44 4413 3.435 5.656 3.974 -0.4982 0.1435 0.0085 32dop H82 4414 3.416 5.580 4.050 -1.0252 1.2152 0.9763 32dop H83 4415 3.541 5.671 3.955 -0.8827 3.0983 -0.2401 32dop H84 4416 3.387 5.622 3.882 2.1428 -0.5925 -1.1889 33dop C18 4417 3.451 1.123 3.557 0.0746 -0.8030 0.4864 33dop H31 4418 3.372 1.049 3.548 0.5819 -1.2211 -0.8897 33dop H32 4419 3.500 1.113 3.459 0.5851 -0.4953 0.7032 33dop H33 4420 3.410 1.224 3.556 -0.1353 -0.8829 -0.8719 33dop C17 4421 3.552 1.093 3.667 0.6253 0.2800 0.3160 33dop H29 4422 3.632 1.167 3.670 -0.2148 1.3365 -1.6025 33dop H30 4423 3.499 1.105 3.762 0.6396 1.5453 0.1873 33dop C16 4424 3.619 0.952 3.642 -0.2249 0.0391 0.7405 33dop H27 4425 3.539 0.882 3.616 -0.5800 0.9705 -0.8245 33dop H28 4426 3.683 0.955 3.553 0.4886 -3.0079 1.0332 33dop C15 4427 3.705 0.918 3.770 0.7825 0.1564 0.1361 33dop H25 4428 3.788 0.990 3.771 0.9633 -0.0536 0.0885 33dop H26 4429 3.649 0.929 3.863 1.3735 2.0356 0.3165 33dop C14 4430 3.756 0.772 3.756 -0.0058 -0.0355 0.5254 33dop H23 4431 3.685 0.692 3.734 0.8802 -0.2297 -1.9817 33dop H24 4432 3.815 0.766 3.664 -1.1115 -0.2876 -0.1946 33dop C13 4433 3.853 0.729 3.872 -0.3719 0.3808 0.0024 33dop H21 4434 3.907 0.813 3.914 1.5548 0.4398 -2.3648 33dop H22 4435 3.800 0.678 3.953 1.2378 -0.4271 0.5802 33dop C12 4436 3.961 0.632 3.814 -0.3473 0.0982 0.1054 33dop H19 4437 4.004 0.572 3.894 -0.3614 -2.5851 -1.7602 33dop H20 4438 3.917 0.559 3.745 0.3235 0.4276 -0.6859 33dop C11 4439 4.085 0.698 3.749 -0.2465 0.3836 -0.2834 33dop H17 4440 4.042 0.723 3.651 -1.7490 0.4717 0.3649 33dop H18 4441 4.117 0.790 3.798 -0.6187 0.1227 0.4563 33dop C10 4442 4.208 0.617 3.725 -0.8345 1.0783 -0.0573 33dop H16 4443 4.194 0.546 3.644 1.4608 -0.6580 0.9609 33dop C9 4444 4.318 0.609 3.803 0.2830 -0.3099 0.4302 33dop H15 4445 4.392 0.534 3.774 0.7074 -0.0072 0.7212 33dop C8 4446 4.357 0.693 3.927 0.4022 0.0771 0.1074 33dop H13 4447 4.464 0.717 3.927 0.8237 -1.4848 2.3850 33dop H14 4448 4.308 0.791 3.924 -0.5174 -0.3797 0.3442 33dop C7 4449 4.335 0.626 4.063 0.7067 0.3016 0.2305 33dop H11 4450 4.244 0.565 4.064 0.5145 0.5942 0.7558 33dop H12 4451 4.422 0.562 4.074 1.3025 1.1525 0.5925 33dop C6 4452 4.319 0.725 4.179 0.0656 -0.0899 -0.0601 33dop H9 4453 4.411 0.783 4.194 0.1323 -0.7355 2.4471 33dop H10 4454 4.237 0.795 4.161 1.1909 1.4117 0.4010 33dop C5 4455 4.316 0.648 4.312 -0.1998 -0.3238 -0.3920 33dop H7 4456 4.238 0.575 4.290 -0.1478 0.0056 -1.7545 33dop H8 4457 4.412 0.597 4.324 0.5918 1.0436 -0.7677 33dop C4 4458 4.285 0.751 4.432 -0.8929 0.2759 -0.1838 33dop H5 4459 4.357 0.833 4.434 -1.4789 0.8104 -0.8299 33dop H6 4460 4.185 0.788 4.409 0.2341 3.1802 -0.8452 33dop C3 4461 4.287 0.667 4.565 0.7021 0.3902 -0.8180 33dop H3 4462 4.214 0.587 4.553 -0.2422 1.1468 -0.2720 33dop H4 4463 4.384 0.618 4.578 0.6115 0.8817 2.4414 33dop C2 4464 4.255 0.752 4.690 -0.2038 -0.2699 -0.0453 33dop H1 4465 4.311 0.846 4.689 -1.7717 0.7694 2.0652 33dop H2 4466 4.153 0.791 4.685 -0.0286 0.1276 -0.5708 33dop C1 4467 4.280 0.681 4.819 0.0498 -0.2232 0.0782 33dop O1 4468 4.353 0.586 4.847 0.3619 -0.1053 0.9422 33dop O7 4469 4.202 0.737 4.918 -0.6678 0.5512 -0.0608 33dop C26 4470 4.213 0.692 5.055 -1.1101 0.3405 0.0410 33dop H50 4471 4.172 0.591 5.070 -2.1119 0.6235 -0.7412 33dop H51 4472 4.320 0.692 5.078 -0.4067 3.1505 -2.6579 33dop C25 4473 4.143 0.795 5.145 0.2360 -0.0434 0.3264 33dop C24 4474 4.000 0.790 5.124 0.3598 0.4281 0.1111 33dop O4 4475 3.929 0.797 5.253 -0.0552 -0.8810 0.1416 33dop P1 4476 3.771 0.788 5.245 -0.0026 -0.0531 0.4358 33dop O2 4477 3.694 0.903 5.294 -0.1838 0.1554 -0.7329 33dop O3 4478 3.715 0.770 5.108 -0.4283 0.1728 0.0234 33dop O5 4479 3.740 0.653 5.332 -0.0223 0.1718 0.2222 33dop C23 4480 3.712 0.651 5.475 -0.4396 0.4426 -0.4067 33dop C19 4481 3.655 0.515 5.518 -0.4388 0.1677 0.3984 33dop N1 4482 3.520 0.472 5.454 -0.4302 0.5174 -0.1769 33dop C20 4483 3.526 0.428 5.307 -0.2452 0.0548 1.1411 33dop H36 4484 3.547 0.512 5.240 -4.0145 1.5330 1.5972 33dop H37 4485 3.431 0.380 5.286 0.4345 -0.9870 0.4215 33dop H38 4486 3.590 0.340 5.303 -2.1619 -1.3458 -1.4026 33dop C21 4487 3.421 0.576 5.468 0.5430 0.5580 -0.1006 33dop H39 4488 3.434 0.659 5.398 0.2972 1.2791 0.6876 33dop H40 4489 3.423 0.619 5.568 2.3959 1.4421 -0.4692 33dop H41 4490 3.324 0.532 5.447 1.2555 -1.6742 0.9644 33dop C22 4491 3.462 0.348 5.526 0.4336 -0.4360 0.2732 33dop H42 4492 3.526 0.261 5.515 0.4298 -0.7911 2.5942 33dop H43 4493 3.360 0.324 5.498 -0.9247 3.0721 1.6558 33dop H44 4494 3.456 0.380 5.631 -0.2316 -1.7882 0.6697 33dop H34 4495 3.724 0.435 5.490 1.0481 2.0315 -1.5726 33dop H35 4496 3.639 0.520 5.626 0.5292 0.3088 0.5462 33dop H45 4497 3.808 0.665 5.524 -0.5490 3.4356 -0.8755 33dop H46 4498 3.657 0.740 5.507 1.3489 1.2080 0.6547 33dop H47 4499 3.964 0.872 5.061 0.6360 0.9431 0.6154 33dop H48 4500 3.974 0.698 5.072 0.2635 0.0715 0.7827 33dop H49 4501 4.171 0.770 5.247 -1.3542 -2.4803 0.2418 33dop O6 4502 4.181 0.943 5.128 -0.3061 0.2571 -0.1009 33dop C27 4503 4.315 0.975 5.129 0.2196 0.0686 -0.3564 33dop O8 4504 4.400 0.904 5.176 -0.2873 0.0339 -0.1562 33dop C28 4505 4.345 1.103 5.053 0.2334 0.2170 0.3445 33dop H52 4506 4.439 1.146 5.087 -0.8354 2.1357 0.9673 33dop H53 4507 4.276 1.184 5.076 -1.0555 -0.8877 0.5202 33dop C29 4508 4.348 1.079 4.898 0.5744 -0.1189 -0.0920 33dop H54 4509 4.245 1.050 4.877 0.3757 1.0925 -0.9229 33dop H55 4510 4.423 1.004 4.873 1.8797 0.8332 0.8724 33dop C30 4511 4.374 1.214 4.824 -0.5007 -0.1257 -0.3157 33dop H56 4512 4.471 1.259 4.849 0.8051 -0.9584 -3.3233 33dop H57 4513 4.300 1.286 4.860 -1.1060 -2.1377 2.7921 33dop C31 4514 4.386 1.194 4.671 0.7863 0.7750 -0.0098 33dop H58 4515 4.454 1.114 4.638 0.0186 -0.5128 1.4453 33dop H59 4516 4.420 1.290 4.631 -3.3758 1.8187 -1.5190 33dop C32 4517 4.249 1.174 4.602 -0.1433 0.4509 -0.0515 33dop H60 4518 4.193 1.267 4.617 0.1402 0.7125 -0.5744 33dop H61 4519 4.193 1.098 4.656 0.2329 0.6686 0.6521 33dop C33 4520 4.251 1.157 4.452 -1.1597 0.3672 0.0794 33dop H62 4521 4.291 1.060 4.420 -1.1902 0.3539 0.0863 33dop H63 4522 4.327 1.227 4.416 -1.3270 0.5878 0.1526 33dop C34 4523 4.122 1.169 4.375 0.0808 -0.7454 0.3803 33dop H64 4524 4.041 1.135 4.440 -0.5188 -1.8207 -0.8829 33dop H65 4525 4.121 1.112 4.282 1.0359 0.7173 -0.5755 33dop C35 4526 4.107 1.319 4.346 -0.1707 -0.6840 -0.3483 33dop H66 4527 4.038 1.373 4.410 1.3347 -0.6316 1.2863 33dop C36 4528 4.161 1.387 4.245 -0.2699 -0.2578 0.1876 33dop H67 4529 4.132 1.491 4.233 1.4589 0.7406 3.4718 33dop C37 4530 4.255 1.330 4.133 0.2844 -0.4928 -0.1256 33dop H68 4531 4.293 1.233 4.165 -0.8097 -1.3760 -1.3647 33dop H69 4532 4.335 1.398 4.102 1.1351 -1.2380 0.3881 33dop C38 4533 4.172 1.311 4.004 -0.5715 0.3297 -0.0608 33dop H70 4534 4.122 1.405 3.980 -0.8972 0.7711 2.1822 33dop H71 4535 4.095 1.239 4.031 -2.0177 1.2097 -1.5972 33dop C39 4536 4.248 1.240 3.888 -0.0451 -0.3124 -0.5291 33dop H72 4537 4.279 1.147 3.937 -0.3698 -0.1175 0.0614 33dop H73 4538 4.336 1.295 3.855 -2.1996 2.3596 -2.2705 33dop C40 4539 4.157 1.203 3.770 0.7143 0.2206 0.1875 33dop H74 4540 4.125 1.294 3.719 0.0632 -0.0912 0.0414 33dop H75 4541 4.067 1.166 3.818 0.0694 1.3539 -0.1245 33dop C41 4542 4.213 1.106 3.664 0.9561 -0.0154 -0.9072 33dop H76 4543 4.237 1.014 3.717 -1.3175 0.4937 1.1898 33dop H77 4544 4.304 1.145 3.618 2.7306 -3.1564 -0.3122 33dop C42 4545 4.107 1.075 3.553 0.6597 0.9559 0.0803 33dop H78 4546 4.078 1.170 3.507 -2.7595 0.0350 0.0273 33dop H79 4547 4.015 1.027 3.590 0.4644 -0.0241 -1.5968 33dop C43 4548 4.174 0.979 3.453 0.1206 0.7807 -1.1855 33dop H80 4549 4.218 0.889 3.497 0.9973 0.6776 -2.2410 33dop H81 4550 4.248 1.035 3.397 -1.0841 -0.1785 -3.9216 33dop C44 4551 4.076 0.919 3.350 -0.3541 0.0475 -0.2511 33dop H82 4552 4.024 0.992 3.288 -0.9439 -0.6031 -0.5344 33dop H83 4553 4.001 0.871 3.413 0.3083 0.0612 0.5684 33dop H84 4554 4.130 0.848 3.287 -0.2074 -0.1620 0.1113 34dop C18 4555 4.149 0.010 4.790 -0.7362 0.5315 0.5882 34dop H31 4556 4.208 -0.008 4.700 1.1909 1.4091 1.6072 34dop H32 4557 4.044 -0.021 4.788 -0.3178 -0.8727 -0.3164 34dop H33 4558 4.202 -0.048 4.866 -1.5419 0.6460 1.2643 34dop C17 4559 4.160 0.153 4.827 0.0806 -0.0831 -0.4666 34dop H29 4560 4.068 0.205 4.798 0.3834 1.2827 0.9124 34dop H30 4561 4.156 0.157 4.936 -3.0601 0.7065 -0.5114 34dop C16 4562 4.302 0.223 4.787 -0.1307 0.1717 0.2906 34dop H27 4563 4.301 0.314 4.848 -2.3046 -0.2076 0.9005 34dop H28 4564 4.379 0.160 4.831 0.9637 1.6623 0.6068 34dop C15 4565 4.315 0.254 4.639 -0.2973 -0.6634 0.0267 34dop H25 4566 4.293 0.173 4.569 0.2260 -1.3574 0.6440 34dop H26 4567 4.237 0.328 4.620 -1.2808 -1.3205 1.3661 34dop C14 4568 4.459 0.303 4.612 -0.6752 -0.1676 0.3302 34dop H23 4569 4.476 0.407 4.639 -0.8042 0.4828 -1.8876 34dop H24 4570 4.541 0.244 4.653 0.1028 -0.5180 -1.6425 34dop C13 4571 4.484 0.294 4.460 0.0944 0.0320 0.5434 34dop H21 4572 4.478 0.190 4.427 0.1421 1.0645 -3.0246 34dop H22 4573 4.399 0.344 4.413 -2.9545 -3.8874 1.2996 34dop C12 4574 4.629 0.344 4.414 0.9904 0.0423 0.2682 34dop H19 4575 4.639 0.443 4.459 -1.3003 0.1236 0.7241 34dop H20 4576 4.706 0.280 4.457 0.0830 -1.4151 -0.2127 34dop C11 4577 4.635 0.355 4.259 -0.0606 -0.0310 0.2646 34dop H17 4578 4.610 0.256 4.221 -0.0122 0.7597 -2.0146 34dop H18 4579 4.552 0.418 4.225 -2.0802 -0.8347 3.2835 34dop C10 4580 4.776 0.404 4.220 0.0696 -0.0039 0.4034 34dop H16 4581 4.855 0.330 4.224 0.8011 0.7964 1.2493 34dop C9 4582 4.808 0.530 4.187 0.7524 -0.3003 0.1776 34dop H15 4583 4.909 0.563 4.166 0.7758 -1.4541 -1.7951 34dop C8 4584 4.703 0.642 4.172 0.6278 -0.1966 -0.2890 34dop H13 4585 4.693 0.673 4.067 0.2060 -0.0748 -0.2167 34dop H14 4586 4.607 0.604 4.207 1.4083 -2.8142 -0.7555 34dop C7 4587 4.747 0.765 4.257 -0.0360 -0.2027 0.6576 34dop H11 4588 4.852 0.793 4.240 -0.0036 0.5425 1.9357 34dop H12 4589 4.685 0.849 4.226 -0.0083 -0.4122 0.0324 34dop C6 4590 4.725 0.749 4.412 0.0598 0.0816 0.0920 34dop H9 4591 4.622 0.720 4.431 -0.5066 0.9594 -1.4966 34dop H10 4592 4.779 0.659 4.443 -0.4678 -0.5462 -0.8109 34dop C5 4593 4.776 0.877 4.478 -0.1807 -0.0618 -0.4649 34dop H7 4594 4.885 0.882 4.483 -0.1013 -1.4864 -0.1550 34dop H8 4595 4.737 0.957 4.414 0.4396 1.1279 0.6022 34dop C4 4596 4.710 0.886 4.618 -0.4642 0.8656 -0.0455 34dop H5 4597 4.609 0.928 4.616 -0.4926 0.8042 0.1721 34dop H6 4598 4.709 0.791 4.670 2.7318 -0.7154 -2.4848 34dop C3 4599 4.804 0.982 4.693 0.3932 -1.0656 0.1194 34dop H3 4600 4.904 0.941 4.710 0.8385 0.7289 2.2552 34dop H4 4601 4.806 1.073 4.632 0.3355 0.7702 2.7001 34dop C2 4602 4.734 1.012 4.834 -0.0486 -0.2999 -0.8273 34dop H1 4603 4.637 1.063 4.831 -0.7658 -1.3918 1.5440 34dop H2 4604 4.724 0.916 4.885 -0.3412 0.9800 1.6758 34dop C1 4605 4.818 1.084 4.929 -0.4165 0.3935 -0.6022 34dop O1 4606 4.803 1.203 4.947 -0.1485 0.0490 -0.1826 34dop O7 4607 4.920 1.018 4.997 -0.3111 0.3797 0.1390 34dop C26 4608 5.008 1.088 5.096 0.5116 -0.1817 -0.3247 34dop H50 4609 5.071 1.163 5.048 -0.4420 0.4793 -0.5682 34dop H51 4610 4.942 1.137 5.168 -0.5012 -0.1250 -1.2553 34dop C25 4611 5.094 0.984 5.174 -0.4287 0.0851 0.2925 34dop C24 4612 5.159 1.041 5.296 -0.6657 -0.0415 0.0331 34dop O4 4613 5.243 1.158 5.265 0.1509 0.0256 -0.1695 34dop P1 4614 5.331 1.230 5.380 0.0823 0.1119 -0.0036 34dop O2 4615 5.362 1.368 5.345 0.2398 0.0391 0.3729 34dop O3 4616 5.251 1.230 5.505 0.4947 0.0323 0.6065 34dop O5 4617 5.461 1.138 5.382 -0.1769 -0.0806 0.1144 34dop C23 4618 5.565 1.176 5.467 0.2134 -0.7790 -0.3591 34dop C19 4619 5.663 1.062 5.469 -0.0308 0.4477 0.1373 34dop N1 4620 5.636 0.951 5.564 0.2093 0.2184 -0.5636 34dop C20 4621 5.744 0.843 5.546 0.3908 0.2325 -1.0066 34dop H36 4622 5.731 0.762 5.617 -3.7520 2.0376 0.6185 34dop H37 4623 5.842 0.885 5.571 -0.8659 1.6145 2.2004 34dop H38 4624 5.741 0.821 5.439 -0.3877 -0.5089 -0.8411 34dop C21 4625 5.494 0.898 5.549 0.3655 0.0232 0.4952 34dop H39 4626 5.485 0.855 5.449 0.5832 -1.7764 1.2166 34dop H40 4627 5.415 0.969 5.572 -0.2732 -0.6600 0.4385 34dop H41 4628 5.479 0.819 5.622 -0.0181 1.2315 1.7798 34dop C22 4629 5.649 1.002 5.708 -0.9308 0.0436 0.7219 34dop H42 4630 5.627 0.925 5.782 -2.2688 0.4398 0.7672 34dop H43 4631 5.590 1.093 5.716 -1.3576 -0.0399 -1.0512 34dop H44 4632 5.753 1.031 5.726 -0.6998 1.1700 -1.9407 34dop H34 4633 5.674 1.021 5.369 -0.9363 0.4073 0.0427 34dop H35 4634 5.756 1.102 5.511 -1.8420 1.9405 3.0756 34dop H45 4635 5.614 1.264 5.424 0.5825 -1.1805 -0.7682 34dop H46 4636 5.540 1.197 5.571 1.2574 -0.1825 -0.2160 34dop H47 4637 5.086 1.067 5.374 -0.1955 2.9221 -0.4087 34dop H48 4638 5.227 0.977 5.353 -1.1902 -2.3740 -1.8103 34dop H49 4639 5.019 0.910 5.203 -0.2906 0.5355 1.8897 34dop O6 4640 5.195 0.932 5.084 0.3247 0.1554 0.9279 34dop C27 4641 5.163 0.832 4.999 0.8550 0.0748 0.9031 34dop O8 4642 5.058 0.770 4.995 0.0792 0.6469 0.2727 34dop C28 4643 5.262 0.832 4.887 -0.4148 0.2221 -0.5794 34dop H52 4644 5.349 0.778 4.926 -1.5206 -0.8857 0.3984 34dop H53 4645 5.298 0.928 4.849 0.2601 -0.1746 -0.9649 34dop C29 4646 5.211 0.741 4.775 -0.9208 0.1995 0.4046 34dop H54 4647 5.108 0.765 4.747 -0.9122 0.4404 0.5901 34dop H55 4648 5.215 0.643 4.823 -1.3626 0.1740 0.3927 34dop C30 4649 5.297 0.742 4.643 -0.8588 0.2562 -0.0241 34dop H56 4650 5.231 0.717 4.559 -1.0898 2.2133 -0.4635 34dop H57 4651 5.378 0.669 4.648 -1.3130 -0.6826 -3.5956 34dop C31 4652 5.349 0.882 4.605 0.8128 0.3146 0.5059 34dop H58 4653 5.436 0.905 4.666 0.6638 -1.1574 1.3039 34dop H59 4654 5.262 0.944 4.628 1.0011 1.0239 -0.5932 34dop C32 4655 5.388 0.909 4.456 -0.0417 -0.7412 0.4125 34dop H60 4656 5.314 0.858 4.395 -1.5917 0.1393 1.4746 34dop H61 4657 5.485 0.864 4.436 -0.0114 -1.0299 1.1716 34dop C33 4658 5.382 1.063 4.418 -0.0384 0.7553 1.0533 34dop H62 4659 5.423 1.057 4.317 -0.0329 -0.8530 1.1141 34dop H63 4660 5.452 1.118 4.481 1.6177 -1.3481 1.1458 34dop C34 4661 5.244 1.129 4.419 0.0136 0.2906 0.5560 34dop H64 4662 5.250 1.232 4.384 -0.0677 0.2607 0.4556 34dop H65 4663 5.193 1.126 4.515 0.0186 0.7120 0.5753 34dop C35 4664 5.155 1.051 4.323 -0.9603 -0.1549 0.3703 34dop H66 4665 5.123 0.956 4.364 2.8744 -1.4662 0.7141 34dop C36 4666 5.137 1.073 4.194 0.8228 -0.0539 -0.0713 34dop H67 4667 5.075 1.004 4.138 0.1118 1.8198 -1.6756 34dop C37 4668 5.193 1.180 4.102 0.6230 -0.0849 -0.3853 34dop H68 4669 5.259 1.240 4.165 2.0380 -0.2711 -1.6122 34dop H69 4670 5.107 1.239 4.068 1.3916 1.6494 0.5531 34dop C38 4671 5.267 1.120 3.978 -0.4776 0.5927 -1.3943 34dop H70 4672 5.285 1.203 3.909 -0.6561 1.7676 -0.0666 34dop H71 4673 5.197 1.054 3.927 -1.2507 0.3100 0.0024 34dop C39 4674 5.404 1.056 4.012 0.2596 0.1088 -0.3715 34dop H72 4675 5.392 0.975 4.083 1.2546 -0.0446 -0.3617 34dop H73 4676 5.470 1.129 4.059 0.4685 -1.0412 1.1911 34dop C40 4677 5.471 1.000 3.880 -1.2102 -0.2615 -0.5646 34dop H74 4678 5.489 1.083 3.811 -1.4207 0.1198 -0.1707 34dop H75 4679 5.413 0.917 3.838 0.3576 -1.5820 -0.1909 34dop C41 4680 5.612 0.952 3.912 -0.5038 -0.8050 -0.2444 34dop H76 4681 5.615 0.867 3.981 2.7797 -0.8334 -0.2531 34dop H77 4682 5.661 1.034 3.967 0.7703 -1.2225 -0.7207 34dop C42 4683 5.683 0.906 3.784 0.8171 -0.7256 -0.8131 34dop H78 4684 5.696 0.982 3.706 0.1874 0.7390 0.4646 34dop H79 4685 5.619 0.825 3.749 0.2902 -1.8398 2.3869 34dop C43 4686 5.830 0.852 3.813 -0.0353 -0.8950 -0.1181 34dop H80 4687 5.828 0.809 3.914 0.1216 0.8372 0.6641 34dop H81 4688 5.893 0.938 3.837 -0.7958 -0.1577 -0.7001 34dop C44 4689 5.888 0.758 3.707 0.0222 0.1574 -0.1034 34dop H82 4690 5.989 0.728 3.734 -0.1807 -1.3006 -0.8825 34dop H83 4691 5.886 0.806 3.610 -0.2289 1.6035 0.5953 34dop H84 4692 5.819 0.673 3.713 -0.5872 0.7011 0.7951 35dop C18 4693 4.644 0.338 3.873 0.2463 1.1549 0.1153 35dop H31 4694 4.547 0.358 3.829 -0.1714 1.5384 1.1741 35dop H32 4695 4.699 0.432 3.884 -1.5979 2.2581 0.1839 35dop H33 4696 4.610 0.313 3.974 0.8228 1.0704 0.2992 35dop C17 4697 4.717 0.227 3.806 -0.0677 0.0624 -0.1109 35dop H29 4698 4.665 0.132 3.822 1.7564 -1.0096 -0.3350 35dop H30 4699 4.713 0.243 3.698 0.2906 -3.1635 -0.7210 35dop C16 4700 4.857 0.213 3.863 0.0751 -0.1206 -0.4190 35dop H27 4701 4.905 0.311 3.874 -0.3815 -0.0075 0.6514 35dop H28 4702 4.851 0.175 3.965 1.1120 0.9029 0.0586 35dop C15 4703 4.943 0.126 3.779 -0.1190 0.2015 -0.0390 35dop H25 4704 4.876 0.057 3.727 -1.6849 -0.3306 2.5055 35dop H26 4705 4.997 0.183 3.704 -1.0486 4.3533 2.1462 35dop C14 4706 5.043 0.041 3.860 -0.0081 0.6304 -0.4201 35dop H23 4707 4.995 -0.026 3.931 0.8881 1.3132 0.8740 35dop H24 4708 5.098 -0.025 3.793 0.5267 -3.4061 3.4878 35dop C13 4709 5.144 0.127 3.934 -0.4191 -0.1674 -0.7045 35dop H21 4710 5.204 0.188 3.867 0.2799 -2.0335 -1.8744 35dop H22 4711 5.098 0.211 3.986 0.5741 -0.1498 0.1776 35dop C12 4712 5.225 0.060 4.045 -0.3641 -0.0955 0.3221 35dop H19 4713 5.278 0.138 4.101 0.4864 -0.2903 -0.1829 35dop H20 4714 5.157 0.012 4.115 0.2954 0.1770 1.1673 35dop C11 4715 5.320 -0.040 3.985 0.1774 -0.0141 0.2410 35dop H17 4716 5.280 -0.128 3.935 3.8595 -1.6616 -0.1061 35dop H18 4717 5.369 0.018 3.906 0.3726 1.1601 1.1880 35dop C10 4718 5.432 -0.093 4.072 -0.8645 0.2358 0.1314 35dop H16 4719 5.533 -0.063 4.045 -0.6053 -0.0633 0.7348 35dop C9 4720 5.417 -0.168 4.181 0.7696 -0.4321 -0.2007 35dop H15 4721 5.498 -0.190 4.250 1.1938 0.5386 -0.3829 35dop C8 4722 5.289 -0.224 4.229 -0.3712 -0.3981 -0.2007 35dop H13 4723 5.199 -0.186 4.180 0.0432 0.8934 -0.0014 35dop H14 4724 5.294 -0.332 4.213 1.4658 -0.1414 -1.6913 35dop C7 4725 5.272 -0.183 4.386 -0.5500 -0.0730 0.2527 35dop H11 4726 5.365 -0.214 4.433 0.1042 0.6273 -0.5460 35dop H12 4727 5.266 -0.074 4.389 3.1118 0.2737 -0.4027 35dop C6 4728 5.152 -0.253 4.450 0.0832 0.3397 -0.9894 35dop H9 4729 5.057 -0.201 4.431 0.5553 2.0961 0.9913 35dop H10 4730 5.132 -0.354 4.415 -0.9596 0.2620 -0.2258 35dop C5 4731 5.168 -0.260 4.607 0.2651 -0.0743 0.1168 35dop H7 4732 5.254 -0.321 4.637 0.3347 0.4735 1.0812 35dop H8 4733 5.177 -0.156 4.642 -0.1905 0.1692 -0.4823 35dop C4 4734 5.044 -0.322 4.681 0.9606 0.1763 0.0830 35dop H5 4735 4.953 -0.269 4.656 1.1446 3.1668 4.6272 35dop H6 4736 5.027 -0.426 4.652 -0.3238 1.0803 -2.7485 35dop C3 4737 5.036 -0.322 4.834 -0.0908 0.1826 -0.0949 35dop H3 4738 5.013 -0.225 4.879 1.4541 -0.7318 2.9435 35dop H4 4739 4.957 -0.394 4.857 0.9062 -0.6109 0.9603 35dop C2 4740 5.164 -0.382 4.898 -0.3033 -0.4791 -0.4864 35dop H1 4741 5.177 -0.483 4.859 1.6341 -0.5783 0.3269 35dop H2 4742 5.242 -0.309 4.874 0.0293 -0.7922 -0.3576 35dop C1 4743 5.154 -0.394 5.048 0.4380 -0.1263 0.3128 35dop O1 4744 5.090 -0.478 5.105 0.5794 -0.5111 0.2964 35dop O7 4745 5.221 -0.293 5.103 -0.1578 0.3975 -0.4308 35dop C26 4746 5.229 -0.263 5.249 0.2573 0.1732 0.5682 35dop H50 4747 5.260 -0.159 5.261 0.8409 0.4822 -2.7409 35dop H51 4748 5.126 -0.268 5.285 -0.6437 -1.2856 -1.9526 35dop C25 4749 5.303 -0.369 5.331 -0.4532 -0.1373 0.4263 35dop C24 4750 5.311 -0.338 5.481 0.1657 -0.1175 -0.0174 35dop O4 4751 5.313 -0.464 5.557 -0.9098 0.0981 0.2303 35dop P1 4752 5.314 -0.443 5.708 0.6592 0.1748 -0.1810 35dop O2 4753 5.328 -0.572 5.772 0.2308 -0.5188 -0.1664 35dop O3 4754 5.433 -0.374 5.752 0.1600 0.1086 0.0014 35dop O5 4755 5.169 -0.390 5.743 -0.3450 -1.0729 -0.0048 35dop C23 4756 5.162 -0.262 5.810 -0.3369 -0.4446 -0.2775 35dop C19 4757 5.012 -0.234 5.841 0.1931 0.0395 0.1984 35dop N1 4758 4.990 -0.111 5.925 0.1037 0.5204 0.3533 35dop C20 4759 5.034 -0.124 6.067 0.1431 0.2784 -0.6423 35dop H36 4760 4.995 -0.035 6.116 -1.0524 -1.0306 0.9103 35dop H37 4761 5.142 -0.142 6.068 0.2048 0.4762 -2.4064 35dop H38 4762 4.978 -0.204 6.116 -1.7102 2.1590 0.4528 35dop C21 4763 4.846 -0.067 5.930 0.2069 0.1431 -0.2189 35dop H39 4764 4.806 -0.037 5.833 1.3969 2.6636 0.0014 35dop H40 4765 4.830 0.012 6.003 -0.2074 -0.0767 -0.0682 35dop H41 4766 4.789 -0.157 5.955 -0.2654 0.1776 -1.1084 35dop C22 4767 5.068 0.013 5.865 -0.4773 0.4201 -0.3009 35dop H42 4768 5.078 0.086 5.946 1.9500 -1.6898 1.4336 35dop H43 4769 5.022 0.056 5.775 0.2599 0.1108 -0.8326 35dop H44 4770 5.168 -0.027 5.849 -1.3516 -1.9379 -0.2055 35dop H34 4771 4.958 -0.221 5.748 1.1718 -2.3223 -0.7806 35dop H35 4772 4.964 -0.315 5.896 1.0893 -0.4141 0.3424 35dop H45 4773 5.214 -0.266 5.906 -0.1786 1.2353 -0.2716 35dop H46 4774 5.202 -0.186 5.742 -0.2911 -2.1628 -2.2826 35dop H47 4775 5.396 -0.271 5.499 0.2515 0.4090 -2.1443 35dop H48 4776 5.217 -0.288 5.504 -1.8251 -3.9054 0.8326 35dop H49 4777 5.246 -0.462 5.327 2.2030 -1.8255 -0.8953 35dop O6 4778 5.426 -0.401 5.269 -0.1037 0.2369 -0.3302 35dop C27 4779 5.526 -0.310 5.256 0.5341 -0.1025 -0.3636 35dop O8 4780 5.525 -0.197 5.299 0.5026 -0.5407 0.2067 35dop C28 4781 5.643 -0.368 5.175 0.0594 -0.3825 -0.3932 35dop H52 4782 5.660 -0.468 5.215 -3.0489 -0.5969 0.6566 35dop H53 4783 5.725 -0.300 5.201 -0.5543 1.1956 -2.3565 35dop C29 4784 5.624 -0.378 5.024 0.9019 -0.0565 -0.9594 35dop H54 4785 5.530 -0.432 5.012 -0.1628 0.7666 2.4493 35dop H55 4786 5.707 -0.436 4.983 1.8051 1.6388 -1.6305 35dop C30 4787 5.600 -0.244 4.954 0.2091 0.2313 -0.3667 35dop H56 4788 5.693 -0.187 4.959 0.6142 -0.3696 -0.9599 35dop H57 4789 5.529 -0.182 5.008 -0.0052 0.4114 -0.8533 35dop C31 4790 5.551 -0.257 4.810 0.1104 -0.0392 -0.1476 35dop H58 4791 5.525 -0.158 4.772 -0.6087 -0.4589 -0.7718 35dop H59 4792 5.469 -0.329 4.803 1.1370 -1.4735 1.6627 35dop C32 4793 5.666 -0.307 4.731 -0.6547 -0.5990 0.6821 35dop H60 4794 5.698 -0.405 4.766 1.8270 0.0132 0.3271 35dop H61 4795 5.746 -0.234 4.743 0.2525 -1.3632 -0.5336 35dop C33 4796 5.632 -0.313 4.583 0.8805 0.6586 -0.4222 35dop H62 4797 5.598 -0.215 4.548 0.9184 0.4176 -1.1387 35dop H63 4798 5.570 -0.400 4.559 1.9281 -0.7835 1.7745 35dop C34 4799 5.758 -0.339 4.503 0.6413 -0.1454 0.2575 35dop H64 4800 5.809 -0.427 4.544 -0.0737 -0.8087 -0.2387 35dop H65 4801 5.842 -0.271 4.516 1.2689 -0.8929 0.1721 35dop C35 4802 5.725 -0.366 4.357 0.6015 -0.2704 0.1907 35dop H66 4803 5.692 -0.278 4.302 -0.7806 -0.0728 1.2841 35dop C36 4804 5.748 -0.476 4.281 -0.4592 -0.2394 0.0422 35dop H67 4805 5.717 -0.476 4.177 1.7257 0.2915 -0.6669 35dop C37 4806 5.816 -0.607 4.338 0.4425 -0.4676 -0.5932 35dop H68 4807 5.788 -0.685 4.266 0.2794 -1.5981 0.6464 35dop H69 4808 5.779 -0.629 4.439 2.4712 0.4710 0.4189 35dop C38 4809 5.971 -0.599 4.344 -0.9463 -0.3147 -0.7899 35dop H70 4810 6.007 -0.701 4.354 0.8004 0.1003 -2.2781 35dop H71 4811 6.007 -0.539 4.428 -1.4741 0.1058 -0.8564 35dop C39 4812 6.030 -0.534 4.216 0.0684 -0.1738 -0.1602 35dop H72 4813 6.009 -0.427 4.216 0.0668 -0.1742 0.3297 35dop H73 4814 5.990 -0.587 4.129 1.1201 1.4148 -1.6739 35dop C40 4815 6.178 -0.530 4.218 0.2351 -0.0605 -0.9174 35dop H74 4816 6.208 -0.634 4.212 -2.4645 -0.9954 0.3731 35dop H75 4817 6.200 -0.483 4.314 1.3409 2.3868 -2.2502 35dop C41 4818 6.241 -0.451 4.102 -0.0603 0.0200 -0.2520 35dop H76 4819 6.191 -0.354 4.094 0.3259 0.3934 1.4102 35dop H77 4820 6.222 -0.510 4.012 0.5503 -0.2007 -0.2491 35dop C42 4821 6.399 -0.431 4.115 0.4396 0.1494 -0.3192 35dop H78 4822 6.450 -0.527 4.130 0.4885 0.1796 -0.3090 35dop H79 4823 6.432 -0.371 4.199 1.2062 0.7768 -1.0552 35dop C43 4824 6.438 -0.364 3.992 1.1544 0.1956 0.3903 35dop H80 4825 6.392 -0.265 3.986 -2.8739 -1.5012 0.2866 35dop H81 4826 6.409 -0.416 3.901 -2.3301 1.8744 0.3859 35dop C44 4827 6.594 -0.361 3.982 0.9456 -0.3210 0.1907 35dop H82 4828 6.632 -0.463 3.968 2.5086 -0.3099 3.4548 35dop H83 4829 6.647 -0.311 4.063 -0.8013 1.2427 0.4315 35dop H84 4830 6.616 -0.303 3.892 0.4263 -1.5524 -0.7762 36dop C18 4831 2.195 0.133 4.631 -0.0577 -0.1126 -0.2074 36dop H31 4832 2.168 0.229 4.588 0.9633 0.8666 1.2476 36dop H32 4833 2.271 0.147 4.708 0.1448 -2.8163 0.2041 36dop H33 4834 2.106 0.081 4.668 0.4960 -0.1235 1.1795 36dop C17 4835 2.260 0.048 4.519 -0.3759 0.2961 -0.1094 36dop H29 4836 2.179 0.016 4.454 -0.6350 -0.6911 0.6719 36dop H30 4837 2.328 0.113 4.463 0.6528 1.7844 2.6522 36dop C16 4838 2.344 -0.077 4.569 -0.3382 0.2711 -0.1123 36dop H27 4839 2.443 -0.045 4.603 -0.2809 0.6199 -0.6120 36dop H28 4840 2.289 -0.128 4.648 -1.7946 1.1937 -0.4966 36dop C15 4841 2.368 -0.172 4.451 -0.6292 -1.0478 0.6678 36dop H25 4842 2.284 -0.236 4.423 -0.5740 -1.1804 0.8118 36dop H26 4843 2.377 -0.108 4.363 -0.0526 1.5839 2.5117 36dop C14 4844 2.496 -0.252 4.472 0.1339 -0.1264 0.2611 36dop H23 4845 2.584 -0.194 4.501 1.8913 -2.4252 -0.1445 36dop H24 4846 2.472 -0.317 4.557 -3.0879 0.2043 -0.2844 36dop C13 4847 2.517 -0.345 4.350 0.3865 0.1433 0.1779 36dop H21 4848 2.433 -0.415 4.362 0.2046 0.4286 0.5655 36dop H22 4849 2.523 -0.288 4.257 -0.1363 0.1543 0.1419 36dop C12 4850 2.640 -0.435 4.370 -0.6616 -0.0618 -0.6559 36dop H19 4851 2.735 -0.385 4.392 -1.4124 1.1154 -0.0303 36dop H20 4852 2.633 -0.489 4.464 0.5893 -0.2029 -0.6211 36dop C11 4853 2.655 -0.536 4.254 -0.2576 -0.2009 -0.2007 36dop H17 4854 2.742 -0.600 4.273 -1.8289 -2.3636 0.0193 36dop H18 4855 2.569 -0.603 4.253 1.2186 -2.2636 -2.6686 36dop C10 4856 2.665 -0.461 4.118 -0.0782 0.4558 -0.5727 36dop H16 4857 2.568 -0.432 4.078 -0.3932 -2.1954 -1.9174 36dop C9 4858 2.778 -0.433 4.053 0.5888 -0.1123 -0.6149 36dop H15 4859 2.770 -0.380 3.958 0.6566 1.5647 0.2712 36dop C8 4860 2.923 -0.465 4.099 0.9317 0.3203 0.0942 36dop H13 4861 2.919 -0.561 4.151 2.8613 -1.0562 -2.1310 36dop H14 4862 2.988 -0.481 4.013 0.5230 1.0172 -0.3681 36dop C7 4863 2.980 -0.353 4.189 0.3494 0.6265 0.6187 36dop H11 4864 2.970 -0.258 4.138 0.7806 1.1418 1.4741 36dop H12 4865 2.927 -0.345 4.285 -0.1743 -1.1855 0.5319 36dop C6 4866 3.119 -0.391 4.230 -0.2831 -1.2540 -0.4108 36dop H9 4867 3.176 -0.431 4.147 1.1983 -1.2917 0.5922 36dop H10 4868 3.158 -0.296 4.266 -0.3798 -0.9836 -1.0204 36dop C5 4869 3.129 -0.486 4.352 -0.3777 -0.0029 -0.3366 36dop H7 4870 3.053 -0.454 4.423 -0.9184 -2.5587 0.3026 36dop H8 4871 3.095 -0.588 4.334 0.4634 -0.4176 0.3712 36dop C4 4872 3.270 -0.486 4.411 0.5648 0.3207 0.1097 36dop H5 4873 3.338 -0.531 4.339 0.8945 -1.2032 1.3072 36dop H6 4874 3.301 -0.381 4.407 0.1111 0.4217 -3.4852 36dop C3 4875 3.267 -0.540 4.555 0.5001 0.0964 -0.4382 36dop H3 4876 3.372 -0.543 4.583 0.5448 1.6643 -0.3326 36dop H4 4877 3.211 -0.468 4.615 0.4095 2.5662 -3.2468 36dop C2 4878 3.190 -0.677 4.583 -0.1554 -0.2222 0.2193 36dop H1 4879 3.085 -0.666 4.556 0.0635 -0.6383 -0.8376 36dop H2 4880 3.230 -0.756 4.519 0.1222 -0.7678 1.0436 36dop C1 4881 3.191 -0.735 4.718 -0.3322 0.5667 -0.8123 36dop O1 4882 3.263 -0.694 4.808 -0.1056 -0.2365 -0.6692 36dop O7 4883 3.113 -0.843 4.725 0.2220 -0.1156 0.5491 36dop C26 4884 3.100 -0.921 4.850 0.3020 0.6301 -0.3126 36dop H50 4885 3.154 -1.016 4.845 -0.9210 -0.1081 0.1123 36dop H51 4886 3.142 -0.864 4.934 1.5937 1.0476 -1.2083 36dop C25 4887 2.951 -0.959 4.877 -0.1912 0.1979 -0.5157 36dop C24 4888 2.914 -0.955 5.028 -0.5957 -0.1597 -0.3121 36dop O4 4889 2.993 -1.054 5.101 -0.1850 -0.1739 -0.0696 36dop P1 4890 3.029 -1.047 5.257 0.1212 -0.2334 -0.0823 36dop O2 4891 3.093 -0.912 5.271 -0.0558 -0.2418 0.3071 36dop O3 4892 2.919 -1.059 5.353 0.1347 -0.5978 0.0939 36dop O5 4893 3.127 -1.164 5.286 0.4617 -0.5555 1.2219 36dop C23 4894 3.195 -1.169 5.407 0.1402 1.0601 0.2568 36dop C19 4895 3.291 -1.292 5.403 0.2844 -0.0668 0.5498 36dop N1 4896 3.226 -1.428 5.399 -0.0298 -0.0023 0.2933 36dop C20 4897 3.329 -1.527 5.352 0.0144 -0.2012 0.5629 36dop H36 4898 3.291 -1.603 5.284 0.9600 -0.5015 0.3498 36dop H37 4899 3.405 -1.466 5.302 -3.0626 2.8449 -0.7999 36dop H38 4900 3.368 -1.569 5.445 0.6566 -0.5184 0.1681 36dop C21 4901 3.103 -1.437 5.306 0.2329 0.2472 -0.4096 36dop H39 4902 3.141 -1.399 5.211 -1.4335 -1.9208 -2.0394 36dop H40 4903 3.029 -1.363 5.336 -1.3808 -0.4451 -2.4977 36dop H41 4904 3.064 -1.538 5.300 -2.1878 0.9360 1.8761 36dop C22 4905 3.191 -1.464 5.540 0.6397 0.0206 -0.5953 36dop H42 4906 3.105 -1.403 5.568 0.5854 -0.8209 1.2085 36dop H43 4907 3.274 -1.449 5.609 -2.7207 0.9642 3.6874 36dop H44 4908 3.159 -1.568 5.529 1.0304 0.0551 -2.2721 36dop H34 4909 3.351 -1.278 5.313 0.0960 -0.5294 0.3428 36dop H35 4910 3.350 -1.287 5.495 0.7536 1.5546 0.1979 36dop H45 4911 3.259 -1.083 5.428 0.1942 0.9292 0.6180 36dop H46 4912 3.117 -1.181 5.483 -0.3685 2.5963 0.0138 36dop H47 4913 2.948 -0.857 5.064 -2.1429 0.2455 0.1307 36dop H48 4914 2.807 -0.973 5.040 -0.3564 -2.0925 -0.8929 36dop H49 4915 2.887 -0.892 4.820 -0.3721 0.2864 -0.2060 36dop O6 4916 2.926 -1.094 4.825 -0.0409 -0.1875 0.0877 36dop C27 4917 2.797 -1.137 4.813 -0.8525 -0.5043 -1.2736 36dop O8 4918 2.708 -1.064 4.854 0.0305 0.2487 0.1347 36dop C28 4919 2.784 -1.270 4.743 -0.7975 0.5210 0.1180 36dop H52 4920 2.825 -1.346 4.809 0.9394 0.1806 -1.2860 36dop H53 4921 2.855 -1.255 4.661 1.0802 -1.4392 1.2887 36dop C29 4922 2.641 -1.300 4.696 0.1934 -0.0201 0.0877 36dop H54 4923 2.595 -1.220 4.636 -0.7863 -0.1675 0.6325 36dop H55 4924 2.574 -1.299 4.781 0.0592 0.1296 -0.0160 36dop C30 4925 2.634 -1.434 4.622 0.5360 -0.2523 0.3967 36dop H56 4926 2.674 -1.514 4.685 -0.7946 -0.1069 1.4682 36dop H57 4927 2.706 -1.429 4.540 0.2501 -0.3254 0.1416 36dop C31 4928 2.490 -1.468 4.580 0.4486 0.3040 -0.1552 36dop H58 4929 2.437 -1.375 4.559 1.6966 0.5574 -2.4998 36dop H59 4930 2.440 -1.515 4.665 0.6925 -1.8816 -1.1461 36dop C32 4931 2.464 -1.556 4.456 -0.3449 -0.2953 -0.1843 36dop H60 4932 2.361 -1.594 4.450 -0.8472 1.0179 -0.0603 36dop H61 4933 2.535 -1.638 4.467 -0.8110 -0.4812 1.9319 36dop C33 4934 2.490 -1.467 4.330 0.0006 -0.4281 -0.1664 36dop H62 4935 2.518 -1.536 4.250 -0.5423 0.0051 -0.7448 36dop H63 4936 2.563 -1.387 4.340 0.1438 -0.6129 0.2480 36dop C34 4937 2.357 -1.401 4.265 -0.6462 0.4374 -0.2167 36dop H64 4938 2.307 -1.317 4.313 -1.4789 0.5686 -1.2672 36dop H65 4939 2.279 -1.477 4.253 -2.1754 1.9614 -0.2556 36dop C35 4940 2.395 -1.343 4.126 -0.3098 0.1981 -1.1206 36dop H66 4941 2.442 -1.245 4.124 0.4292 -0.0138 1.7402 36dop C36 4942 2.355 -1.401 4.011 -0.1460 0.2821 -0.0458 36dop H67 4943 2.310 -1.500 4.008 -1.5086 0.7964 1.7047 36dop C37 4944 2.375 -1.352 3.868 -0.1299 -0.0575 0.1236 36dop H68 4945 2.281 -1.326 3.818 0.8156 1.7110 -0.8141 36dop H69 4946 2.402 -1.438 3.806 4.9920 -0.4403 2.3804 36dop C38 4947 2.491 -1.251 3.844 -0.1820 -0.1938 -0.2475 36dop H70 4948 2.470 -1.164 3.907 0.6260 0.8476 -1.3881 36dop H71 4949 2.496 -1.213 3.742 0.7827 4.1963 1.1939 36dop C39 4950 2.628 -1.319 3.883 0.4432 1.2690 0.0417 36dop H72 4951 2.636 -1.405 3.815 -3.4542 0.6323 0.1806 36dop H73 4952 2.626 -1.352 3.987 0.4896 -3.8527 -1.2872 36dop C40 4953 2.741 -1.223 3.861 -0.6957 0.2437 -0.3446 36dop H74 4954 2.837 -1.271 3.883 -0.8913 -0.8153 -1.7068 36dop H75 4955 2.741 -1.145 3.938 0.8969 0.5633 -0.6191 36dop C41 4956 2.737 -1.160 3.720 -0.5774 -0.4257 -0.4053 36dop H76 4957 2.803 -1.073 3.724 -0.4016 -0.6014 0.8157 36dop H77 4958 2.647 -1.102 3.698 0.6121 1.5660 -0.2202 36dop C42 4959 2.772 -1.251 3.603 -0.3021 0.0370 0.7300 36dop H78 4960 2.704 -1.336 3.595 -2.6712 1.9333 -0.3046 36dop H79 4961 2.873 -1.289 3.620 -0.0989 0.1911 -0.0885 36dop C43 4962 2.766 -1.179 3.465 -0.3256 0.0449 -0.0482 36dop H80 4963 2.809 -1.079 3.464 0.0050 -0.1045 -0.4630 36dop H81 4964 2.661 -1.151 3.452 -0.3045 1.5058 2.2824 36dop C44 4965 2.806 -1.264 3.337 -0.0226 -0.3139 0.1719 36dop H82 4966 2.915 -1.261 3.328 0.0391 -1.2960 0.5418 36dop H83 4967 2.764 -1.220 3.247 0.3873 0.8411 0.5242 36dop H84 4968 2.782 -1.370 3.341 -2.3178 0.1010 -0.9439 37dop C18 4969 4.661 0.885 3.416 -0.0021 0.0430 -0.2588 37dop H31 4970 4.666 0.781 3.382 -2.5163 0.5112 -2.3725 37dop H32 4971 4.582 0.890 3.491 -2.1017 -3.3377 -1.9532 37dop H33 4972 4.746 0.933 3.465 0.5200 1.5415 -2.4811 37dop C17 4973 4.615 0.975 3.302 -0.3586 -0.7961 0.2084 37dop H29 4974 4.606 1.070 3.354 -1.1098 -0.1739 -1.0239 37dop H30 4975 4.697 0.981 3.230 0.3662 -0.1169 1.0592 37dop C16 4976 4.484 0.932 3.240 -0.4852 -0.4378 -0.4227 37dop H27 4977 4.423 0.905 3.327 0.2031 -3.1613 -0.6999 37dop H28 4978 4.451 1.017 3.180 0.6216 0.0547 -0.3644 37dop C15 4979 4.494 0.795 3.166 0.1953 0.1038 0.4920 37dop H25 4980 4.583 0.791 3.102 -0.6530 1.7611 -0.8855 37dop H26 4981 4.496 0.717 3.242 -0.3264 0.9589 1.4018 37dop C14 4982 4.366 0.772 3.083 -0.6456 0.2960 0.4441 37dop H23 4983 4.377 0.669 3.049 0.4888 -0.0037 1.6470 37dop H24 4984 4.283 0.777 3.154 0.8905 -1.3880 2.4797 37dop C13 4985 4.358 0.867 2.960 0.4818 -0.1243 -0.5766 37dop H21 4986 4.358 0.968 3.003 -2.1443 0.1067 -0.9778 37dop H22 4987 4.448 0.850 2.901 0.8407 -0.2733 0.0099 37dop C12 4988 4.225 0.837 2.898 0.1035 0.6344 -0.1510 37dop H19 4989 4.232 0.741 2.847 0.3433 1.2237 -1.2703 37dop H20 4990 4.148 0.836 2.975 0.9925 0.3467 0.7582 37dop C11 4991 4.168 0.954 2.804 0.1671 0.5974 -0.5089 37dop H17 4992 4.110 1.032 2.856 -3.5968 -0.9990 -1.9387 37dop H18 4993 4.243 1.013 2.751 0.5379 0.1290 -0.5121 37dop C10 4994 4.072 0.904 2.699 0.0012 0.4980 -0.7665 37dop H16 4995 3.971 0.938 2.724 0.3648 -0.1203 1.8737 37dop C9 4996 4.097 0.842 2.587 0.0114 -0.3620 0.5819 37dop H15 4997 4.017 0.815 2.519 -0.1814 -1.0189 1.0563 37dop C8 4998 4.228 0.792 2.539 0.9344 0.6692 -0.2666 37dop H13 4999 4.289 0.760 2.624 -1.0278 -2.4638 0.1168 37dop H14 5000 4.217 0.706 2.473 -1.4977 1.1420 -0.5560 37dop C7 5001 4.303 0.902 2.459 -0.5231 -0.0322 0.2890 37dop H11 5002 4.238 0.954 2.388 0.8166 0.4297 -0.6334 37dop H12 5003 4.330 0.975 2.536 -1.9546 2.8224 -1.7183 37dop C6 5004 4.428 0.835 2.402 0.2079 0.1109 -0.0383 37dop H9 5005 4.503 0.812 2.478 0.3769 -4.1491 -1.2623 37dop H10 5006 4.404 0.740 2.355 1.7645 0.3141 -1.3256 37dop C5 5007 4.484 0.927 2.298 0.4904 -0.5088 -0.2278 37dop H7 5008 4.402 0.953 2.231 0.8340 0.6822 -0.2077 37dop H8 5009 4.525 1.021 2.335 0.1502 0.3105 -1.8371 37dop C4 5010 4.602 0.867 2.224 -0.0679 0.2559 0.0606 37dop H5 5011 4.682 0.846 2.295 1.2889 2.1001 -0.8255 37dop H6 5012 4.574 0.775 2.172 -1.3893 0.9439 -0.5051 37dop C3 5013 4.662 0.966 2.124 -0.2160 0.5314 -0.1503 37dop H3 5014 4.698 1.055 2.175 0.3004 0.4028 -0.2854 37dop H4 5015 4.744 0.910 2.080 -0.6332 0.3879 -0.7607 37dop C2 5016 4.570 1.023 2.012 -0.0331 -0.1338 0.6336 37dop H1 5017 4.544 0.940 1.945 -0.1895 -1.1513 1.9084 37dop H2 5018 4.476 1.058 2.054 0.4382 1.4799 0.3918 37dop C1 5019 4.645 1.126 1.923 0.1714 0.3521 0.7343 37dop O1 5020 4.742 1.186 1.952 0.9620 -0.4412 -0.0497 37dop O7 5021 4.591 1.133 1.798 0.3109 0.3842 -0.1981 37dop C26 5022 4.661 1.188 1.686 -0.0532 0.0675 -0.6915 37dop H50 5023 4.669 1.297 1.689 0.2139 0.0547 -0.9524 37dop H51 5024 4.757 1.136 1.698 -0.1347 0.3816 1.8111 37dop C25 5025 4.582 1.148 1.556 -0.4220 0.7082 -0.3488 37dop C24 5026 4.638 1.211 1.428 -0.1767 0.4445 -0.0304 37dop O4 5027 4.703 1.342 1.459 -0.0532 0.6248 0.6865 37dop P1 5028 4.765 1.430 1.343 -0.1142 0.2801 -0.1124 37dop O2 5029 4.680 1.445 1.226 -0.2956 0.0466 0.7718 37dop O3 5030 4.793 1.564 1.398 -0.1209 -0.2465 -0.1510 37dop O5 5031 4.907 1.353 1.317 -0.1745 0.4134 0.2541 37dop C23 5032 5.020 1.369 1.411 0.6120 0.5174 -0.2701 37dop C19 5033 5.132 1.292 1.335 0.2079 0.0225 -0.4765 37dop N1 5034 5.196 1.380 1.227 -0.3860 -0.2000 -0.0494 37dop C20 5035 5.254 1.500 1.292 -0.4456 -0.1236 0.4128 37dop H36 5036 5.300 1.479 1.389 0.4909 -0.1229 -0.0120 37dop H37 5037 5.176 1.576 1.289 -0.6115 -0.2887 -2.8991 37dop H38 5038 5.329 1.544 1.226 -0.2794 1.7980 1.7743 37dop C21 5039 5.098 1.421 1.120 0.3753 -0.2861 -0.2764 37dop H39 5040 5.161 1.448 1.034 3.0229 -0.2034 1.5446 37dop H40 5041 5.046 1.515 1.138 -0.6602 -0.4492 -2.1889 37dop H41 5042 5.026 1.343 1.096 0.2983 -0.3116 0.0410 37dop C22 5043 5.303 1.299 1.156 0.2980 -0.0843 0.0742 37dop H42 5044 5.334 1.358 1.070 0.4742 -0.9347 -0.4685 37dop H43 5045 5.263 1.203 1.121 0.0589 -0.8160 2.1934 37dop H44 5046 5.384 1.286 1.227 0.0451 -0.3178 0.3247 37dop H34 5047 5.217 1.260 1.397 -0.6471 -2.5405 -0.5001 37dop H35 5048 5.096 1.200 1.289 -1.9231 0.3954 0.3567 37dop H45 5049 5.048 1.474 1.418 0.0710 0.6684 -0.3088 37dop H46 5050 5.003 1.327 1.511 -0.3829 -0.0973 -0.6769 37dop H47 5051 4.702 1.143 1.370 -0.8898 0.5651 -0.9914 37dop H48 5052 4.549 1.237 1.369 0.9522 -1.3085 -2.6931 37dop H49 5053 4.582 1.040 1.541 0.0682 0.9681 -2.4710 37dop O6 5054 4.444 1.194 1.571 -0.2646 -0.2094 -0.2369 37dop C27 5055 4.355 1.111 1.637 1.0028 0.7712 -0.2498 37dop O8 5056 4.372 0.994 1.658 0.0150 0.0626 0.3750 37dop C28 5057 4.230 1.182 1.682 0.4780 -0.4898 0.3808 37dop H52 5058 4.198 1.240 1.595 -1.4935 -1.4534 0.4048 37dop H53 5059 4.254 1.257 1.757 0.0625 -1.1278 1.1657 37dop C29 5060 4.106 1.097 1.719 0.0484 0.8442 0.1718 37dop H54 5061 4.088 1.029 1.636 -1.6119 0.8751 0.4649 37dop H55 5062 4.016 1.160 1.713 -1.0431 -0.7705 -0.9792 37dop C30 5063 4.136 1.026 1.857 0.2368 -0.2526 -0.0497 37dop H56 5064 4.127 1.104 1.933 3.6755 1.1154 -0.8525 37dop H57 5065 4.238 0.985 1.860 -0.2306 -1.3996 1.5044 37dop C31 5066 4.041 0.905 1.882 -0.2036 -0.7915 0.7627 37dop H58 5067 4.059 0.820 1.815 -4.6563 -1.8032 0.5711 37dop H59 5068 3.940 0.944 1.874 0.7451 1.5385 -0.8380 37dop C32 5069 4.059 0.842 2.024 0.1769 -0.3642 -0.1344 37dop H60 5070 4.056 0.916 2.104 2.3103 -0.1034 -0.2389 37dop H61 5071 4.156 0.791 2.034 -0.0935 -1.5678 -2.7772 37dop C33 5072 3.956 0.731 2.053 0.2798 0.2407 -0.5878 37dop H62 5073 3.959 0.662 1.968 0.7045 0.4280 -0.7291 37dop H63 5074 3.853 0.767 2.061 0.2918 -0.1760 3.3580 37dop C34 5075 3.997 0.657 2.179 -0.2476 -0.7568 -0.0322 37dop H64 5076 3.998 0.727 2.263 -0.9624 -0.2407 -0.4379 37dop H65 5077 4.088 0.602 2.155 0.3054 -1.1900 2.7411 37dop C35 5078 3.906 0.541 2.215 -0.7246 -0.3019 -0.3092 37dop H66 5079 3.898 0.474 2.130 1.7395 1.7689 -2.3327 37dop C36 5080 3.837 0.510 2.325 0.1069 -0.2382 -0.3525 37dop H67 5081 3.778 0.419 2.317 0.5512 -0.4292 -1.8853 37dop C37 5082 3.814 0.589 2.451 -0.1483 0.0545 0.3449 37dop H68 5083 3.705 0.592 2.458 -0.4839 -0.3502 -3.0353 37dop H69 5084 3.833 0.695 2.431 3.0531 -1.1042 -4.2547 37dop C38 5085 3.889 0.536 2.576 -0.0191 -0.1923 -0.4109 37dop H70 5086 3.996 0.556 2.566 0.0998 -1.2974 -1.7793 37dop H71 5087 3.877 0.427 2.583 1.0160 -0.2289 1.1445 37dop C39 5088 3.841 0.601 2.707 0.1434 -0.0761 -0.2973 37dop H72 5089 3.733 0.609 2.692 0.3910 -0.0510 -2.3376 37dop H73 5090 3.881 0.700 2.726 0.5645 -0.1659 -0.7094 37dop C40 5091 3.893 0.524 2.828 -0.4901 0.3927 0.6069 37dop H74 5092 3.996 0.491 2.820 -0.7324 0.0627 -2.7553 37dop H75 5093 3.835 0.432 2.832 0.6433 -0.3903 -0.4413 37dop C41 5094 3.883 0.599 2.964 0.3103 0.0795 0.8261 37dop H76 5095 3.780 0.634 2.967 0.5547 0.8585 0.2893 37dop H77 5096 3.948 0.686 2.954 0.7699 -0.2770 0.7021 37dop C42 5097 3.918 0.506 3.078 0.1124 0.3639 -0.7912 37dop H78 5098 4.012 0.452 3.061 1.0886 2.1071 -1.1667 37dop H79 5099 3.841 0.431 3.097 0.0595 0.3825 -0.9395 37dop C43 5100 3.930 0.598 3.197 0.0100 -0.6984 0.2854 37dop H80 5101 3.835 0.644 3.227 1.6235 1.5626 2.2808 37dop H81 5102 4.003 0.677 3.177 -1.8303 1.2259 0.8125 37dop C44 5103 3.968 0.518 3.321 -0.7464 0.7263 -0.0517 37dop H82 5104 3.974 0.590 3.403 4.4606 0.2804 0.2751 37dop H83 5105 4.063 0.466 3.311 -0.3066 1.0971 1.8814 37dop H84 5106 3.892 0.441 3.337 -0.8479 0.1910 -2.6358 38dop C18 5107 0.006 0.525 2.252 0.0380 -0.6032 -0.1853 38dop H31 5108 0.067 0.466 2.320 -0.5653 -0.7531 0.2421 38dop H32 5109 0.069 0.596 2.199 -0.2800 -0.0125 0.2155 38dop H33 5110 -0.028 0.455 2.175 0.9930 0.2246 -1.3813 38dop C17 5111 -0.107 0.585 2.339 0.0039 0.3726 0.5229 38dop H29 5112 -0.063 0.657 2.408 0.7273 -2.6415 3.4996 38dop H30 5113 -0.187 0.616 2.272 -1.9601 1.2153 3.0704 38dop C16 5114 -0.169 0.482 2.431 0.1250 0.5698 -0.6647 38dop H27 5115 -0.206 0.393 2.379 -0.9626 1.3258 -1.2122 38dop H28 5116 -0.102 0.447 2.510 0.1930 0.1926 -0.8851 38dop C15 5117 -0.302 0.538 2.488 -0.2232 0.4901 0.0269 38dop H25 5118 -0.293 0.645 2.508 -0.8232 0.2542 1.8218 38dop H26 5119 -0.378 0.532 2.410 -0.6848 1.1276 0.4153 38dop C14 5120 -0.366 0.467 2.612 -0.3748 0.0584 -0.4863 38dop H23 5121 -0.470 0.499 2.613 -1.0560 -1.9944 -0.1321 38dop H24 5122 -0.360 0.360 2.592 -2.9710 -0.1491 -0.5133 38dop C13 5123 -0.286 0.500 2.737 0.5637 0.1899 0.4631 38dop H21 5124 -0.180 0.472 2.731 0.7189 0.2478 2.2932 38dop H22 5125 -0.296 0.608 2.748 0.4079 0.5308 -2.3218 38dop C12 5126 -0.353 0.438 2.865 0.2258 -0.6163 -0.4489 38dop H19 5127 -0.425 0.511 2.902 0.2825 -1.0484 0.5406 38dop H20 5128 -0.395 0.339 2.845 -1.4022 -0.4276 1.6670 38dop C11 5129 -0.248 0.388 2.971 0.2816 -0.5583 0.3352 38dop H17 5130 -0.296 0.315 3.037 -1.9539 0.1802 -0.3684 38dop H18 5131 -0.187 0.325 2.905 2.1912 0.8345 0.7126 38dop C10 5132 -0.177 0.497 3.048 0.6087 -0.2093 0.5079 38dop H16 5133 -0.238 0.580 3.082 -1.6352 -0.9135 -1.5531 38dop C9 5134 -0.049 0.485 3.085 0.5700 0.4126 0.4817 38dop H15 5135 -0.010 0.573 3.136 -0.4156 0.0168 1.9771 38dop C8 5136 0.043 0.368 3.046 0.3949 0.7363 0.9413 38dop H13 5137 0.106 0.348 3.133 0.5188 2.1509 1.1988 38dop H14 5138 -0.019 0.279 3.035 -3.4691 3.0438 1.8340 38dop C7 5139 0.110 0.390 2.912 0.1274 -0.3020 -0.0137 38dop H11 5140 0.152 0.296 2.875 -0.7243 -0.3456 -0.8807 38dop H12 5141 0.038 0.419 2.836 1.7459 -0.0135 -1.5159 38dop C6 5142 0.220 0.500 2.912 0.1675 -0.0944 0.5230 38dop H9 5143 0.174 0.597 2.935 0.6098 0.7677 -1.9593 38dop H10 5144 0.296 0.488 2.988 -0.9233 0.0073 1.6710 38dop C5 5145 0.278 0.505 2.769 0.8724 0.0051 -0.2670 38dop H7 5146 0.385 0.527 2.762 0.8783 -0.4494 -1.9238 38dop H8 5147 0.260 0.413 2.712 -1.5478 1.1523 -1.5081 38dop C4 5148 0.213 0.611 2.681 -0.5827 0.4848 0.4088 38dop H5 5149 0.106 0.609 2.700 -0.7854 0.0809 -0.6965 38dop H6 5150 0.242 0.706 2.726 -1.4910 -0.0147 2.1167 38dop C3 5151 0.258 0.593 2.535 0.0845 -0.6171 1.1002 38dop H3 5152 0.231 0.496 2.491 0.5291 -0.2932 0.0857 38dop H4 5153 0.208 0.660 2.464 1.8622 -1.9452 -1.5757 38dop C2 5154 0.407 0.615 2.511 0.2380 -0.1700 -0.1485 38dop H1 5155 0.437 0.713 2.548 -0.1161 0.4849 -1.5302 38dop H2 5156 0.465 0.539 2.565 0.6645 0.8519 0.8674 38dop C1 5157 0.453 0.614 2.365 -0.1735 0.3760 0.0597 38dop O1 5158 0.411 0.531 2.281 0.1730 -0.1193 -0.1577 38dop O7 5159 0.538 0.715 2.325 -0.2457 0.3850 0.1656 38dop C26 5160 0.597 0.727 2.195 -0.0233 0.2766 -0.2452 38dop H50 5161 0.674 0.804 2.203 -0.0012 0.3864 -1.3081 38dop H51 5162 0.643 0.629 2.179 -0.4525 -0.4713 2.6577 38dop C25 5163 0.498 0.758 2.088 0.5680 0.0611 0.4051 38dop C24 5164 0.570 0.746 1.953 -0.1645 -0.0087 0.2981 38dop O4 5165 0.481 0.716 1.846 -0.3015 -0.2124 -0.5814 38dop P1 5166 0.515 0.749 1.696 -0.2111 0.2244 0.6639 38dop O2 5167 0.401 0.756 1.606 0.9770 0.7217 -0.0101 38dop O3 5168 0.602 0.867 1.667 0.2350 0.1365 -0.5078 38dop O5 5169 0.602 0.618 1.667 0.7502 -0.0695 0.3935 38dop C23 5170 0.534 0.486 1.646 -0.5410 -0.3897 -0.0536 38dop C19 5171 0.625 0.385 1.574 0.2420 -0.7351 0.0212 38dop N1 5172 0.636 0.405 1.424 0.0049 -0.1054 -0.6374 38dop C20 5173 0.675 0.547 1.389 0.3846 0.1517 -0.3442 38dop H36 5174 0.701 0.553 1.283 1.4214 2.6768 -0.0045 38dop H37 5175 0.749 0.580 1.462 -0.4701 -1.9548 1.5916 38dop H38 5176 0.591 0.614 1.408 -0.4900 -0.4473 -1.8364 38dop C21 5177 0.517 0.369 1.342 -0.6194 0.9530 0.2581 38dop H39 5178 0.502 0.261 1.345 2.6131 0.4151 0.6322 38dop H40 5179 0.540 0.388 1.237 0.1150 0.6667 0.3586 38dop H41 5180 0.433 0.428 1.378 -0.4522 0.0796 2.1948 38dop C22 5181 0.750 0.315 1.380 0.8428 0.1889 -0.0062 38dop H42 5182 0.721 0.211 1.398 -0.3482 0.7404 1.5034 38dop H43 5183 0.843 0.331 1.434 0.3127 -0.9844 1.3239 38dop H44 5184 0.752 0.335 1.273 -0.8256 0.8633 0.0526 38dop H34 5185 0.726 0.379 1.616 0.6794 2.2791 -0.4181 38dop H35 5186 0.562 0.296 1.581 -0.8183 -0.0238 -0.2369 38dop H45 5187 0.518 0.441 1.744 0.8053 0.6173 0.6590 38dop H46 5188 0.437 0.496 1.596 0.1410 1.2932 -1.1502 38dop H47 5189 0.620 0.842 1.937 -0.1534 -0.3210 -1.8294 38dop H48 5190 0.649 0.670 1.959 -0.7413 -0.6367 0.0885 38dop H49 5191 0.427 0.675 2.082 2.2582 -1.5050 0.9921 38dop O6 5192 0.420 0.884 2.104 0.1070 -0.8002 -0.2157 38dop C27 5193 0.297 0.902 2.056 -0.1826 0.6867 -0.6073 38dop O8 5194 0.228 0.818 2.005 -0.1571 0.0885 -0.5115 38dop C28 5195 0.247 1.049 2.080 1.4338 -0.0266 -0.2569 38dop H52 5196 0.221 1.083 1.980 0.6647 0.0069 -0.0524 38dop H53 5197 0.321 1.116 2.125 -0.3572 1.5128 0.5313 38dop C29 5198 0.120 1.052 2.171 0.2022 0.1273 -0.4321 38dop H54 5199 0.040 0.993 2.126 1.6643 -0.2064 -2.7643 38dop H55 5200 0.077 1.152 2.177 0.0351 0.0422 -0.2272 38dop C30 5201 0.158 1.005 2.312 0.0656 0.2441 0.7071 38dop H56 5202 0.208 1.085 2.367 -1.0230 1.2097 0.3433 38dop H57 5203 0.212 0.911 2.324 -1.5277 -0.7854 0.0817 38dop C31 5204 0.016 0.974 2.375 -0.4150 -0.2650 0.3495 38dop H58 5205 -0.046 0.907 2.316 0.8735 -0.2101 -1.1230 38dop H59 5206 -0.032 1.072 2.377 2.5740 1.3202 0.9750 38dop C32 5207 0.017 0.922 2.521 0.3373 -0.2723 0.9242 38dop H60 5208 0.089 0.982 2.577 1.5411 -0.7284 -0.0780 38dop H61 5209 0.061 0.822 2.529 -2.6562 -1.5815 2.4852 38dop C33 5210 -0.126 0.932 2.575 0.0767 -0.8983 0.1056 38dop H62 5211 -0.200 0.883 2.511 -1.8464 2.0604 -0.1702 38dop H63 5212 -0.156 1.037 2.581 0.3974 -0.7382 -0.9632 38dop C34 5213 -0.133 0.856 2.714 -0.2191 -0.3232 0.1690 38dop H64 5214 -0.053 0.884 2.784 0.1026 -1.4418 0.2682 38dop H65 5215 -0.136 0.747 2.710 0.6693 -0.3094 -1.3113 38dop C35 5216 -0.263 0.903 2.775 -1.0270 0.4080 -0.5734 38dop H66 5217 -0.346 0.838 2.751 -1.2635 0.2531 0.6174 38dop C36 5218 -0.291 1.019 2.833 0.3281 0.6708 0.3047 38dop H67 5219 -0.392 1.027 2.872 -0.1401 -0.5670 -0.6034 38dop C37 5220 -0.189 1.121 2.873 -0.8892 -0.1042 0.3419 38dop H68 5221 -0.207 1.216 2.823 0.7546 -0.3490 -0.8149 38dop H69 5222 -0.087 1.101 2.838 -0.6415 -0.3779 1.1958 38dop C38 5223 -0.179 1.138 3.024 0.0337 -0.4615 0.4423 38dop H70 5224 -0.148 1.041 3.065 -0.3531 -1.2969 -1.1519 38dop H71 5225 -0.274 1.174 3.063 -0.1539 -0.0320 -0.3814 38dop C39 5226 -0.073 1.241 3.063 -0.1342 0.0995 -0.0552 38dop H72 5227 -0.095 1.335 3.011 -0.7719 0.1617 0.3237 38dop H73 5228 0.026 1.214 3.025 -0.9043 -0.6622 -1.6302 38dop C40 5229 -0.064 1.271 3.215 -0.1399 0.0608 0.6454 38dop H74 5230 -0.163 1.262 3.261 0.1864 -0.9261 1.1883 38dop H75 5231 -0.023 1.370 3.236 2.5299 -0.4162 -1.6779 38dop C41 5232 0.036 1.165 3.275 0.1726 -0.4405 -0.3040 38dop H76 5233 0.134 1.198 3.239 1.3246 -2.0049 1.2740 38dop H77 5234 0.019 1.061 3.246 0.1490 -0.6099 0.3266 38dop C42 5235 0.025 1.168 3.422 -0.0897 0.1439 -0.2179 38dop H78 5236 -0.077 1.142 3.453 0.0951 -1.4337 -0.8237 38dop H79 5237 0.037 1.267 3.465 1.7603 1.0393 -2.5961 38dop C43 5238 0.122 1.066 3.465 0.4240 0.6565 0.0234 38dop H80 5239 0.210 1.073 3.402 -0.4601 -0.0626 -1.3422 38dop H81 5240 0.081 0.966 3.445 0.9357 0.5097 -0.2928 38dop C44 5241 0.162 1.077 3.606 -0.2158 -0.1079 0.2267 38dop H82 5242 0.139 1.171 3.657 0.4089 -0.4302 1.1374 38dop H83 5243 0.267 1.058 3.630 -0.4876 0.1739 1.7370 38dop H84 5244 0.108 1.000 3.664 -2.1168 1.0201 0.0314 39dop C18 5245 0.487 1.222 3.496 0.5119 0.2091 -0.3705 39dop H31 5246 0.429 1.303 3.540 -1.8703 -1.7245 0.2530 39dop H32 5247 0.497 1.138 3.565 0.7443 2.3521 2.3569 39dop H33 5248 0.440 1.181 3.406 1.4840 -4.4863 0.9981 39dop C17 5249 0.618 1.275 3.456 0.2621 0.1881 -0.0811 39dop H29 5250 0.677 1.196 3.409 -4.3774 -2.3541 -2.2515 39dop H30 5251 0.614 1.357 3.384 0.7039 -1.4551 -2.0875 39dop C16 5252 0.691 1.318 3.585 0.5220 0.1205 -0.0395 39dop H27 5253 0.642 1.411 3.616 -2.0804 -0.9806 -0.6258 39dop H28 5254 0.687 1.244 3.666 -1.5205 -2.5952 -2.4325 39dop C15 5255 0.839 1.353 3.566 0.2274 0.9068 -0.3028 39dop H25 5256 0.844 1.406 3.470 2.5481 1.4684 0.0545 39dop H26 5257 0.870 1.433 3.634 -0.6680 0.7737 0.2682 39dop C14 5258 0.926 1.222 3.576 0.2095 0.3629 -0.0073 39dop H23 5259 0.939 1.183 3.677 1.1754 -2.3805 -1.0899 39dop H24 5260 0.869 1.145 3.524 -3.2892 3.1833 -0.7274 39dop C13 5261 1.067 1.248 3.527 -0.1394 -0.5422 0.3688 39dop H21 5262 1.069 1.289 3.426 -0.5654 -0.9158 0.2013 39dop H22 5263 1.102 1.327 3.593 -0.1284 0.0918 -0.3849 39dop C12 5264 1.154 1.117 3.522 0.2053 0.0851 -0.2750 39dop H19 5265 1.129 1.057 3.610 -1.6587 0.9633 -0.1445 39dop H20 5266 1.129 1.056 3.434 -0.4695 -1.4271 0.9105 39dop C11 5267 1.307 1.143 3.506 -0.4973 0.8445 0.0225 39dop H17 5268 1.330 1.193 3.412 0.7882 0.4448 0.1043 39dop H18 5269 1.344 1.200 3.591 -1.2078 2.2361 -0.5791 39dop C10 5270 1.379 1.002 3.502 0.0333 -0.2107 -0.1160 39dop H16 5271 1.417 0.961 3.595 -0.4163 -0.2828 0.0415 39dop C9 5272 1.418 0.941 3.388 0.4712 0.0766 -0.2449 39dop H15 5273 1.470 0.845 3.390 -0.0754 -0.2304 -0.5257 39dop C8 5274 1.368 0.981 3.251 0.0113 0.6134 0.2525 39dop H13 5275 1.262 0.955 3.241 0.2627 -1.0605 1.4541 39dop H14 5276 1.377 1.087 3.230 1.4772 0.0926 -2.1510 39dop C7 5277 1.445 0.916 3.137 -0.3619 0.0514 0.6324 39dop H11 5278 1.443 0.982 3.050 0.9105 -1.4099 -0.5716 39dop H12 5279 1.547 0.895 3.171 0.0420 0.2409 -0.4280 39dop C6 5280 1.369 0.787 3.092 0.2397 0.0045 0.1470 39dop H9 5281 1.357 0.711 3.169 -2.1636 0.1991 0.0414 39dop H10 5282 1.270 0.821 3.059 0.7479 0.4332 -0.9825 39dop C5 5283 1.456 0.724 2.982 -0.5702 0.1398 0.2086 39dop H7 5284 1.485 0.805 2.914 -0.4609 4.3061 4.7426 39dop H8 5285 1.549 0.681 3.019 -0.1060 1.1948 0.2940 39dop C4 5286 1.375 0.624 2.895 -0.3407 0.5133 -0.2476 39dop H5 5287 1.335 0.550 2.965 0.1094 0.6806 0.1945 39dop H6 5288 1.284 0.671 2.858 -0.7519 0.1053 0.2317 39dop C3 5289 1.451 0.564 2.778 0.7821 -0.1988 -0.1277 39dop H3 5290 1.474 0.644 2.707 -0.7843 -0.5532 -1.0817 39dop H4 5291 1.543 0.512 2.803 -0.1078 -1.4088 0.7117 39dop C2 5292 1.349 0.466 2.711 0.5218 -0.7155 0.4790 39dop H1 5293 1.322 0.380 2.773 0.4808 0.0743 1.5887 39dop H2 5294 1.258 0.517 2.680 0.1561 -0.1803 2.2892 39dop C1 5295 1.415 0.413 2.584 0.6927 0.0221 -0.5250 39dop O1 5296 1.535 0.407 2.574 -0.0869 -0.4313 -0.2438 39dop O7 5297 1.332 0.361 2.496 0.4593 0.5771 -0.1767 39dop C26 5298 1.391 0.277 2.390 -0.3091 -0.6635 -0.2085 39dop H50 5299 1.459 0.337 2.329 -0.3967 0.5002 0.7894 39dop H51 5300 1.454 0.200 2.435 2.4567 0.1050 -2.5029 39dop C25 5301 1.289 0.227 2.294 -0.8149 -0.2394 1.4898 39dop C24 5302 1.223 0.342 2.210 0.6953 0.3738 0.1374 39dop O4 5303 1.180 0.286 2.089 -0.2435 -0.0615 0.7788 39dop P1 5304 1.285 0.283 1.968 0.6345 -0.0054 -0.0387 39dop O2 5305 1.241 0.368 1.856 -0.4841 0.4060 0.1157 39dop O3 5306 1.422 0.310 1.999 0.0642 0.5783 -0.7252 39dop O5 5307 1.276 0.132 1.945 -0.2400 -0.3530 -0.0019 39dop C23 5308 1.171 0.072 1.859 0.1051 0.5074 -0.3201 39dop C19 5309 1.261 0.034 1.738 1.3896 -0.1572 -0.3066 39dop N1 5310 1.177 -0.020 1.627 -0.2487 0.5901 0.3533 39dop C20 5311 1.087 0.091 1.564 -0.2176 0.9779 0.0448 39dop H36 5312 1.063 0.158 1.647 -0.9277 0.0150 0.6436 39dop H37 5313 1.003 0.034 1.524 -0.8457 -1.2005 3.9382 39dop H38 5314 1.155 0.137 1.492 0.2836 1.3785 0.7574 39dop C21 5315 1.086 -0.143 1.663 -0.4256 -0.3504 -0.6052 39dop H39 5316 1.051 -0.197 1.575 -0.0888 -2.5245 0.5297 39dop H40 5317 1.008 -0.110 1.731 -0.6327 1.3655 -1.6321 39dop H41 5318 1.160 -0.205 1.713 1.7765 0.4418 -2.6686 39dop C22 5319 1.279 -0.069 1.527 -0.4268 -0.6700 -1.1364 39dop H42 5320 1.228 -0.111 1.440 -0.9859 0.6051 -1.4650 39dop H43 5321 1.352 -0.142 1.559 1.4181 1.4383 -0.3164 39dop H44 5322 1.327 0.019 1.483 -2.2416 0.8784 -0.1892 39dop H34 5323 1.309 0.123 1.696 -1.8870 1.7732 -0.3213 39dop H35 5324 1.325 -0.047 1.772 0.0088 0.3833 4.2457 39dop H45 5325 1.137 -0.018 1.912 -0.0671 0.6736 -0.1521 39dop H46 5326 1.088 0.139 1.838 -1.2746 -0.5010 1.6463 39dop H47 5327 1.141 0.383 2.270 -1.4089 -1.6503 -1.2078 39dop H48 5328 1.294 0.424 2.192 -0.1775 1.1394 0.0890 39dop H49 5329 1.334 0.156 2.225 -1.8976 -1.4713 1.9895 39dop O6 5330 1.194 0.153 2.366 -0.1336 0.0918 -0.0117 39dop C27 5331 1.221 0.043 2.435 0.1053 0.4797 -0.1900 39dop O8 5332 1.331 0.004 2.464 0.6223 -0.2276 -0.1013 39dop C28 5333 1.096 -0.027 2.482 -0.3710 -0.4351 -0.0173 39dop H52 5334 1.115 -0.128 2.517 -1.6826 -1.0128 -0.9130 39dop H53 5335 1.018 -0.035 2.405 -0.7510 -2.9256 0.5671 39dop C29 5336 1.033 0.065 2.583 0.3562 0.3560 -0.4585 39dop H54 5337 0.939 0.017 2.612 -0.0850 0.8594 -1.0544 39dop H55 5338 1.022 0.164 2.539 -1.2057 0.6162 0.4419 39dop C30 5339 1.121 0.078 2.709 0.0778 0.5512 -0.0002 39dop H56 5340 1.202 0.149 2.688 1.0311 -0.3800 0.4818 39dop H57 5341 1.161 -0.017 2.744 -0.9733 -0.6788 -2.0082 39dop C31 5342 1.034 0.127 2.831 -1.0124 -0.3424 -0.4535 39dop H58 5343 0.964 0.050 2.864 0.2738 -1.0718 0.6478 39dop H59 5344 0.962 0.206 2.806 -1.8252 -1.5395 -2.0558 39dop C32 5345 1.132 0.154 2.953 -0.7998 0.9359 0.0226 39dop H60 5346 1.195 0.238 2.921 1.4428 0.0386 1.7738 39dop H61 5347 1.188 0.063 2.976 -0.2233 1.8988 2.8882 39dop C33 5348 1.060 0.180 3.081 -0.0827 0.7520 0.0232 39dop H62 5349 0.978 0.113 3.104 1.4567 -0.4119 2.6696 39dop H63 5350 1.015 0.278 3.069 -3.5660 -0.8144 -0.7111 39dop C34 5351 1.155 0.187 3.206 -0.1134 0.6889 0.8409 39dop H64 5352 1.106 0.236 3.291 -0.4367 -0.1006 1.1199 39dop H65 5353 1.250 0.237 3.187 1.1529 -1.4011 1.4179 39dop C35 5354 1.193 0.046 3.243 0.6886 0.1123 -0.2935 39dop H66 5355 1.272 0.002 3.181 -0.4488 -0.8844 -1.0759 39dop C36 5356 1.129 -0.023 3.337 -0.5193 0.2309 0.3343 39dop H67 5357 1.154 -0.128 3.351 -0.0985 -0.0077 -1.8419 39dop C37 5358 1.021 0.025 3.425 -0.4294 1.0923 -0.9593 39dop H68 5359 1.014 0.133 3.438 -4.0616 0.7648 1.1781 39dop H69 5360 1.044 -0.002 3.529 0.6595 1.1432 -1.1680 39dop C38 5361 0.881 -0.030 3.373 0.2666 0.2931 0.1023 39dop H70 5362 0.891 -0.138 3.356 0.6479 0.3162 0.1889 39dop H71 5363 0.849 0.022 3.282 -0.3082 -0.2387 -0.0070 39dop C39 5364 0.761 0.004 3.464 0.4305 -0.5564 -0.3566 39dop H72 5365 0.746 0.112 3.451 1.4991 -0.4683 -0.8967 39dop H73 5366 0.790 -0.014 3.568 0.7760 0.4276 -0.2683 39dop C40 5367 0.642 -0.086 3.431 -0.3677 -0.0979 -0.6681 39dop H74 5368 0.672 -0.191 3.430 0.5982 0.1507 -2.2705 39dop H75 5369 0.610 -0.075 3.327 -0.2544 -1.2733 -0.8447 39dop C41 5370 0.517 -0.057 3.527 -0.0547 -0.1757 -0.2961 39dop H76 5371 0.541 -0.068 3.633 -1.3039 0.7960 0.1236 39dop H77 5372 0.433 -0.125 3.513 -1.4830 1.4361 0.1471 39dop C42 5373 0.448 0.075 3.496 -0.0644 0.2437 0.4083 39dop H78 5374 0.408 0.064 3.395 0.7873 -1.3667 0.1980 39dop H79 5375 0.524 0.154 3.494 -0.4466 0.6803 2.2124 39dop C43 5376 0.329 0.117 3.581 -0.6317 0.3991 0.5963 39dop H80 5377 0.360 0.115 3.686 1.9916 2.5988 -0.0143 39dop H81 5378 0.248 0.046 3.567 -0.0602 -0.3884 1.1994 39dop C44 5379 0.278 0.260 3.546 0.0735 -0.2435 0.4774 39dop H82 5380 0.189 0.292 3.600 -0.4414 0.3543 -0.6938 39dop H83 5381 0.253 0.274 3.441 -0.6862 0.5040 0.7548 39dop H84 5382 0.354 0.337 3.562 -2.2994 1.8717 2.1992 40dop C18 5383 3.199 4.247 3.489 0.1371 0.0761 -0.1924 40dop H31 5384 3.284 4.183 3.511 -1.1793 -1.4777 0.5308 40dop H32 5385 3.147 4.218 3.397 0.1903 1.1005 -0.5733 40dop H33 5386 3.133 4.229 3.573 0.5132 0.2449 0.1445 40dop C17 5387 3.223 4.397 3.479 -0.0308 -0.0408 -0.3545 40dop H29 5388 3.122 4.437 3.467 -0.0240 0.6690 1.6719 40dop H30 5389 3.261 4.441 3.571 -2.0958 0.7651 0.1738 40dop C16 5390 3.310 4.428 3.355 -0.3681 0.1109 -0.2285 40dop H27 5391 3.415 4.414 3.379 -0.3871 -0.1273 -0.2939 40dop H28 5392 3.291 4.369 3.265 -0.7662 3.0906 -2.2646 40dop C15 5393 3.284 4.567 3.297 0.0705 0.6382 0.1845 40dop H25 5394 3.185 4.561 3.253 0.6001 -1.9147 -0.8317 40dop H26 5395 3.281 4.645 3.374 1.4989 0.8483 0.0646 40dop C14 5396 3.378 4.606 3.185 0.4435 -0.8824 0.6255 40dop H23 5397 3.477 4.631 3.223 -0.1299 0.6077 1.1815 40dop H24 5398 3.384 4.525 3.111 0.2475 -0.8731 0.5978 40dop C13 5399 3.323 4.726 3.103 -0.5877 0.2909 -0.0728 40dop H21 5400 3.218 4.716 3.076 -0.6933 1.8332 -0.2818 40dop H22 5401 3.326 4.812 3.169 0.7898 -0.1104 0.4379 40dop C12 5402 3.401 4.756 2.974 -0.6595 0.3262 -0.7774 40dop H19 5403 3.498 4.792 3.009 -1.6772 1.7886 0.6627 40dop H20 5404 3.412 4.670 2.907 -0.3557 -0.0005 -0.3214 40dop C11 5405 3.336 4.874 2.905 -0.3771 -0.3042 -0.4456 40dop H17 5406 3.234 4.850 2.873 -0.0099 1.6780 -3.5833 40dop H18 5407 3.332 4.953 2.980 -2.3811 0.6578 -1.4659 40dop C10 5408 3.434 4.916 2.799 -0.5435 -0.0563 -0.8960 40dop H16 5409 3.537 4.924 2.834 -0.2693 -2.1696 -1.0514 40dop C9 5410 3.416 4.928 2.669 -0.0985 0.1636 0.4237 40dop H15 5411 3.503 4.935 2.604 -0.9948 2.9836 -0.6080 40dop C8 5412 3.289 4.909 2.587 -0.2929 -0.0179 -0.1837 40dop H13 5413 3.310 4.880 2.484 -0.6925 -2.3623 0.3246 40dop H14 5414 3.240 4.819 2.626 -2.3675 0.7710 -0.8571 40dop C7 5415 3.187 5.028 2.589 -0.4899 0.6335 -0.7421 40dop H11 5416 3.148 5.039 2.691 -1.8266 1.2631 -1.2958 40dop H12 5417 3.237 5.125 2.582 1.3176 0.0165 2.1228 40dop C6 5418 3.071 5.007 2.495 -0.4259 0.4215 -0.8878 40dop H9 5419 2.997 5.083 2.521 -1.6233 -1.1952 0.6803 40dop H10 5420 3.106 5.005 2.392 0.1760 1.2372 -0.7173 40dop C5 5421 2.989 4.877 2.527 0.6510 -0.6030 -0.2114 40dop H7 5422 3.050 4.787 2.515 0.8146 -0.4189 -0.8327 40dop H8 5423 2.947 4.878 2.627 -3.3118 -2.7142 -1.6340 40dop C4 5424 2.877 4.845 2.427 -0.0321 0.5779 0.2069 40dop H5 5425 2.799 4.921 2.433 -0.7281 -0.1669 0.8427 40dop H6 5426 2.919 4.849 2.326 -1.7661 0.9019 -0.5485 40dop C3 5427 2.822 4.698 2.449 0.6461 0.3359 -0.1349 40dop H3 5428 2.896 4.630 2.406 1.1607 1.3647 -0.9123 40dop H4 5429 2.822 4.667 2.554 0.7002 -0.7143 -0.4296 40dop C2 5430 2.691 4.662 2.388 0.2550 -0.4904 0.4487 40dop H1 5431 2.669 4.556 2.399 0.1844 -1.0519 -3.6665 40dop H2 5432 2.611 4.720 2.434 -0.8016 0.3333 -2.2538 40dop C1 5433 2.689 4.684 2.241 -0.0403 0.0234 0.3538 40dop O1 5434 2.787 4.669 2.166 -0.2450 0.5991 -0.1363 40dop O7 5435 2.564 4.699 2.192 0.0522 -0.0739 0.1702 40dop C26 5436 2.542 4.731 2.047 0.2558 -0.5236 0.7011 40dop H50 5437 2.613 4.680 1.981 0.1640 0.4160 -0.1499 40dop H51 5438 2.439 4.703 2.023 -0.9941 1.2434 3.5152 40dop C25 5439 2.558 4.879 2.014 0.2363 0.1423 -0.7755 40dop C24 5440 2.543 4.910 1.864 0.6652 0.3119 0.2209 40dop O4 5441 2.638 4.819 1.786 0.2105 -0.1810 -0.2468 40dop P1 5442 2.628 4.810 1.623 -0.0585 0.5286 -0.2895 40dop O2 5443 2.708 4.697 1.570 -0.3985 0.6409 -0.2195 40dop O3 5444 2.491 4.798 1.569 -0.1264 0.1099 -0.1230 40dop O5 5445 2.690 4.953 1.581 0.1699 0.0706 0.0277 40dop C23 5446 2.808 5.008 1.648 0.3060 -0.1733 -0.0471 40dop C19 5447 2.797 5.153 1.688 -0.0693 0.4988 0.7604 40dop N1 5448 2.745 5.251 1.589 0.5497 0.1025 -0.4242 40dop C20 5449 2.796 5.390 1.613 0.7516 -0.2701 -0.3990 40dop H36 5450 2.786 5.431 1.714 -0.4349 3.6120 -1.9071 40dop H37 5451 2.732 5.454 1.552 1.6348 -0.2329 -1.3005 40dop H38 5452 2.902 5.387 1.588 1.2137 2.1002 0.9800 40dop C21 5453 2.597 5.261 1.613 0.1017 0.3953 -0.0395 40dop H39 5454 2.545 5.166 1.626 -1.4329 1.3261 0.8673 40dop H40 5455 2.562 5.317 1.526 1.0990 3.6430 1.4907 40dop H41 5456 2.586 5.329 1.698 0.9433 3.2263 -2.0453 40dop C22 5457 2.763 5.211 1.442 -0.0085 0.7370 -0.1060 40dop H42 5458 2.720 5.111 1.440 -0.1976 0.8187 -0.0429 40dop H43 5459 2.867 5.199 1.412 -0.4318 -1.6315 -0.7806 40dop H44 5460 2.709 5.277 1.374 -0.8931 -0.8714 -1.0319 40dop H34 5461 2.737 5.159 1.779 -0.9408 1.1840 0.1587 40dop H35 5462 2.898 5.180 1.720 1.8804 -2.1167 -2.5662 40dop H45 5463 2.835 4.953 1.738 0.1065 0.2091 0.2506 40dop H46 5464 2.892 5.018 1.579 0.4100 2.1968 0.3180 40dop H47 5465 2.439 4.899 1.834 1.3897 0.2716 -2.5319 40dop H48 5466 2.560 5.016 1.842 -1.3432 0.5112 -0.5322 40dop H49 5467 2.477 4.932 2.067 1.2132 0.5567 0.3552 40dop O6 5468 2.682 4.939 2.067 0.5125 -0.5968 -0.3392 40dop C27 5469 2.676 5.076 2.094 -0.0619 -0.1624 0.2877 40dop O8 5470 2.575 5.145 2.088 0.0205 -0.1962 -0.5808 40dop C28 5471 2.816 5.125 2.125 -0.9295 -0.6180 -0.3093 40dop H52 5472 2.875 5.104 2.036 0.0288 1.8063 -0.3116 40dop H53 5473 2.861 5.070 2.208 -1.3381 1.2646 1.2503 40dop C29 5474 2.819 5.275 2.163 -0.4787 -0.1812 -0.0665 40dop H54 5475 2.755 5.292 2.250 -1.2910 -1.2059 -0.4320 40dop H55 5476 2.776 5.334 2.082 -0.5972 -0.0873 0.0652 40dop C30 5477 2.958 5.338 2.197 0.0761 -0.0823 -0.2496 40dop H56 5478 3.010 5.350 2.101 0.9761 2.9757 0.4896 40dop H57 5479 3.015 5.267 2.257 0.1935 -0.2863 -0.5986 40dop C31 5480 2.939 5.485 2.253 -0.0968 -0.0687 0.2110 40dop H58 5481 2.875 5.491 2.341 0.5207 0.0777 0.6635 40dop H59 5482 2.897 5.554 2.179 -1.4575 1.2529 2.1161 40dop C32 5483 3.076 5.544 2.294 -0.1876 0.2608 0.1069 40dop H60 5484 3.132 5.547 2.200 -0.4637 -1.1168 -0.1216 40dop H61 5485 3.122 5.482 2.371 -1.0345 0.9933 1.2330 40dop C33 5486 3.061 5.686 2.354 0.0079 0.1795 -0.1850 40dop H62 5487 2.996 5.681 2.442 -0.4387 0.0579 -0.5107 40dop H63 5488 3.006 5.750 2.284 -1.6414 -0.0536 0.8286 40dop C34 5489 3.194 5.753 2.370 -0.0242 -0.9055 -0.9822 40dop H64 5490 3.253 5.739 2.279 1.0033 -0.2458 -0.4376 40dop H65 5491 3.251 5.694 2.441 -0.3474 1.9722 1.9082 40dop C35 5492 3.181 5.892 2.430 0.7248 -0.9036 0.2388 40dop H66 5493 3.194 5.907 2.537 -0.8396 1.1184 0.2135 40dop C36 5494 3.152 5.994 2.353 0.4152 -0.7498 -0.6779 40dop H67 5495 3.142 6.083 2.415 0.0434 -0.8790 -0.5504 40dop C37 5496 3.125 6.004 2.203 -0.1980 0.5689 0.3630 40dop H68 5497 3.160 5.913 2.153 0.1751 0.6850 0.4065 40dop H69 5498 3.185 6.085 2.161 0.4392 0.2439 0.6380 40dop C38 5499 2.982 6.026 2.173 0.0068 0.0863 -0.4785 40dop H70 5500 2.940 5.945 2.233 1.0169 0.6094 0.9705 40dop H71 5501 2.947 6.003 2.072 0.3071 2.4247 -1.1754 40dop C39 5502 2.928 6.164 2.231 -0.0612 -0.5107 -0.3810 40dop H72 5503 2.982 6.239 2.173 -1.1530 1.3900 0.9770 40dop H73 5504 2.951 6.178 2.337 0.2272 -0.0801 -0.4957 40dop C40 5505 2.781 6.192 2.208 -0.2851 0.1431 0.2351 40dop H74 5506 2.734 6.136 2.127 -1.5099 -2.0890 2.3956 40dop H75 5507 2.768 6.297 2.177 -0.8112 -0.4075 -1.5328 40dop C41 5508 2.708 6.177 2.349 0.1272 -0.5438 0.4998 40dop H76 5509 2.758 6.230 2.431 0.0305 1.6637 -0.7834 40dop H77 5510 2.694 6.075 2.384 -4.0020 0.0939 1.2054 40dop C42 5511 2.566 6.238 2.332 -0.3755 -0.1643 0.3054 40dop H78 5512 2.518 6.194 2.244 -0.4797 -1.7104 1.1047 40dop H79 5513 2.576 6.342 2.301 -3.9818 0.3140 0.2377 40dop C43 5514 2.471 6.226 2.452 -0.2373 0.5724 -0.3351 40dop H80 5515 2.508 6.261 2.549 -0.4771 -2.1563 0.8227 40dop H81 5516 2.459 6.120 2.472 -0.2456 0.9432 1.8884 40dop C44 5517 2.331 6.284 2.416 0.4982 0.2532 -0.5950 40dop H82 5518 2.265 6.281 2.503 0.1502 -1.7335 -0.8773 40dop H83 5519 2.284 6.229 2.335 -1.0136 -1.0738 1.1178 40dop H84 5520 2.343 6.388 2.382 4.4250 0.4854 0.9433 41dop C18 5521 3.867 2.548 3.889 -0.3196 0.6359 -0.3648 41dop H31 5522 3.786 2.476 3.882 0.7864 -0.5518 -1.3124 41dop H32 5523 3.846 2.625 3.964 0.0095 -0.0834 0.4859 41dop H33 5524 3.946 2.486 3.930 -0.0781 0.1886 -1.4944 41dop C17 5525 3.921 2.611 3.759 -0.2252 0.3144 0.6691 41dop H29 5526 3.867 2.702 3.729 0.3479 0.5745 0.4266 41dop H30 5527 4.021 2.649 3.779 0.8702 -2.1663 0.2520 41dop C16 5528 3.946 2.514 3.646 -0.3387 -0.0813 0.7114 41dop H27 5529 4.017 2.547 3.571 -1.9672 1.2792 -0.2854 41dop H28 5530 3.984 2.415 3.674 0.1488 -0.0250 0.2395 41dop C15 5531 3.817 2.500 3.562 0.1341 0.4511 0.4188 41dop H25 5532 3.744 2.440 3.617 2.4861 -1.2801 1.8623 41dop H26 5533 3.773 2.599 3.547 0.2972 0.5034 0.2885 41dop C14 5534 3.834 2.449 3.417 -0.1445 0.5840 0.5113 41dop H23 5535 3.909 2.514 3.371 -0.9885 1.8753 0.9154 41dop H24 5536 3.879 2.351 3.435 0.5525 0.9321 0.6459 41dop C13 5537 3.711 2.433 3.327 0.4809 0.1994 -0.2912 41dop H21 5538 3.634 2.366 3.364 0.3654 0.5006 0.0184 41dop H22 5539 3.655 2.526 3.316 -1.1466 -0.1953 3.3207 41dop C12 5540 3.755 2.382 3.183 0.1426 0.3483 -0.4667 41dop H19 5541 3.807 2.465 3.137 1.1094 0.4642 0.7981 41dop H20 5542 3.823 2.297 3.192 -2.3829 -1.8755 -0.8461 41dop C11 5543 3.630 2.331 3.098 0.1756 0.0241 0.3411 41dop H17 5544 3.560 2.268 3.154 1.9581 -1.0276 1.5047 41dop H18 5545 3.574 2.420 3.069 -0.1173 -0.2993 -0.0933 41dop C10 5546 3.672 2.265 2.967 0.5747 -0.2583 -0.7499 41dop H16 5547 3.671 2.156 2.963 0.2708 -0.2286 -2.1024 41dop C9 5548 3.686 2.344 2.856 0.3264 0.0359 -0.2251 41dop H15 5549 3.679 2.451 2.873 -1.8523 -0.2187 0.9387 41dop C8 5550 3.732 2.305 2.722 0.0863 -0.3976 0.3690 41dop H13 5551 3.803 2.374 2.676 -0.3668 -1.0933 -1.4596 41dop H14 5552 3.789 2.213 2.731 0.8438 0.2568 3.0390 41dop C7 5553 3.614 2.287 2.630 0.0026 0.2879 -0.2379 41dop H11 5554 3.537 2.228 2.679 0.8630 -1.1353 -0.5410 41dop H12 5555 3.564 2.379 2.601 -2.3119 -1.3320 -1.6862 41dop C6 5556 3.661 2.223 2.500 -0.2961 0.1478 -1.1438 41dop H9 5557 3.743 2.285 2.464 -1.0332 1.3549 -0.7839 41dop H10 5558 3.699 2.122 2.517 -1.0644 -0.1913 -1.4211 41dop C5 5559 3.562 2.217 2.389 0.4358 -0.4443 0.1262 41dop H7 5560 3.520 2.316 2.370 -0.3972 -0.3794 2.1067 41dop H8 5561 3.615 2.170 2.305 0.4151 0.8228 -0.6228 41dop C4 5562 3.436 2.136 2.419 -0.2874 -0.0919 0.0134 41dop H5 5563 3.475 2.038 2.444 -2.7006 -0.3043 3.7308 41dop H6 5564 3.400 2.175 2.515 -1.0345 -1.5249 0.3450 41dop C3 5565 3.322 2.160 2.319 -0.0100 -0.5708 -0.1630 41dop H3 5566 3.230 2.116 2.357 -0.5982 -0.0528 -0.9542 41dop H4 5567 3.296 2.266 2.316 -2.2855 -0.9754 1.9860 41dop C2 5568 3.357 2.106 2.183 0.0451 0.1463 0.1646 41dop H1 5569 3.421 2.174 2.126 -0.1001 -0.1376 -0.3345 41dop H2 5570 3.410 2.012 2.197 -0.3314 -0.5615 -2.5809 41dop C1 5571 3.231 2.081 2.098 0.0383 -0.6900 0.0511 41dop O1 5572 3.185 1.974 2.067 0.3701 -0.6424 -0.5341 41dop O7 5573 3.191 2.196 2.038 0.1302 0.1130 0.3442 41dop C26 5574 3.116 2.195 1.912 0.3486 -0.6413 0.9491 41dop H50 5575 3.032 2.126 1.921 0.0557 -0.2972 0.8268 41dop H51 5576 3.076 2.295 1.895 -1.2895 -1.1765 1.4718 41dop C25 5577 3.215 2.166 1.795 0.1752 -0.4020 0.3463 41dop C24 5578 3.147 2.221 1.669 -0.3155 -0.6347 -0.1001 41dop O4 5579 3.136 2.358 1.662 0.4716 -0.0422 -0.2233 41dop P1 5580 3.091 2.438 1.534 0.5809 0.1857 0.1745 41dop O2 5581 3.199 2.464 1.434 -0.2003 -0.3096 0.3854 41dop O3 5582 2.996 2.358 1.444 -0.3617 -0.2516 0.3049 41dop O5 5583 3.045 2.577 1.592 0.1820 -0.3337 0.0120 41dop C23 5584 2.921 2.632 1.547 0.4100 -0.2553 -0.2209 41dop C19 5585 2.907 2.780 1.569 0.5867 0.7939 -0.0724 41dop N1 5586 3.013 2.867 1.503 -0.4477 -0.6963 -0.3127 41dop C20 5587 2.973 3.013 1.500 0.1407 0.0520 -0.4285 41dop H36 5588 3.062 3.075 1.490 -1.2801 2.1389 -0.7734 41dop H37 5589 2.922 3.036 1.595 0.4265 -0.4386 -0.1501 41dop H38 5590 2.891 3.037 1.432 -0.2242 1.4894 0.4725 41dop C21 5591 3.046 2.828 1.373 0.1765 0.1155 -0.3629 41dop H39 5592 3.100 2.908 1.321 0.3613 -0.7610 -1.5729 41dop H40 5593 2.949 2.807 1.326 -1.1309 2.0570 1.3048 41dop H41 5594 3.115 2.744 1.382 0.7584 0.7504 1.4777 41dop C22 5595 3.133 2.860 1.594 -0.1138 -0.2861 0.8915 41dop H42 5596 3.099 2.907 1.687 -1.8188 -1.5457 0.9708 41dop H43 5597 3.219 2.899 1.540 -0.5707 -1.0430 -0.4225 41dop H44 5598 3.153 2.757 1.624 -0.5258 -0.4278 0.6802 41dop H34 5599 2.819 2.817 1.515 1.1618 2.2001 -0.0712 41dop H35 5600 2.900 2.799 1.676 0.6921 0.1783 0.0509 41dop H45 5601 2.913 2.622 1.439 1.4290 -3.0270 -0.1247 41dop H46 5602 2.843 2.581 1.603 -0.6882 -1.0737 -2.3890 41dop H47 5603 3.202 2.185 1.581 -1.8716 -1.3782 -0.8088 41dop H48 5604 3.043 2.188 1.668 -0.9017 1.0383 1.4290 41dop H49 5605 3.314 2.208 1.814 0.5505 -1.4793 0.8354 41dop O6 5606 3.240 2.021 1.781 -1.1246 -0.0186 -0.0395 41dop C27 5607 3.354 1.972 1.723 0.0148 0.3757 -0.0352 41dop O8 5608 3.428 2.049 1.668 0.2456 -0.3741 -0.0882 41dop C28 5609 3.386 1.827 1.734 -0.0695 -0.1971 -0.8094 41dop H52 5610 3.386 1.786 1.632 -1.2338 -0.2366 -0.8072 41dop H53 5611 3.305 1.785 1.794 -0.7468 0.2339 -1.4052 41dop C29 5612 3.525 1.796 1.791 0.1231 -0.5306 0.2550 41dop H54 5613 3.606 1.818 1.720 0.2140 0.0141 0.5233 41dop H55 5614 3.538 1.689 1.808 1.6615 -0.4337 -0.1051 41dop C30 5615 3.547 1.867 1.924 0.1440 -1.3688 -0.1317 41dop H56 5616 3.464 1.828 1.984 0.1471 -1.4490 -0.1801 41dop H57 5617 3.541 1.976 1.924 1.6183 -1.2697 0.1327 41dop C31 5618 3.669 1.810 1.987 -0.3157 -0.0752 -0.2283 41dop H58 5619 3.755 1.838 1.925 -0.6791 -0.2971 -0.8320 41dop H59 5620 3.666 1.702 2.000 2.6689 -0.2803 -0.3814 41dop C32 5621 3.689 1.873 2.125 -0.1507 0.1309 0.1845 41dop H60 5622 3.618 1.819 2.188 -0.4170 -3.2411 -2.6726 41dop H61 5623 3.665 1.980 2.126 -0.3887 0.0982 2.4358 41dop C33 5624 3.839 1.856 2.174 0.8813 0.4524 0.3532 41dop H62 5625 3.895 1.918 2.103 -0.5567 0.9638 -0.3779 41dop H63 5626 3.868 1.751 2.165 -0.2377 -0.0434 2.0208 41dop C34 5627 3.862 1.909 2.317 0.1447 0.9515 0.3430 41dop H64 5628 3.825 2.011 2.331 0.0280 0.7823 1.2851 41dop H65 5629 3.965 1.926 2.349 0.0494 1.8972 0.1782 41dop C35 5630 3.798 1.816 2.422 -0.3128 -0.2673 0.8225 41dop H66 5631 3.697 1.849 2.446 0.2371 1.8083 0.5016 41dop C36 5632 3.858 1.711 2.471 -0.1197 -0.1496 -0.1445 41dop H67 5633 3.798 1.658 2.545 -0.8508 0.0429 -0.5835 41dop C37 5634 4.002 1.673 2.453 0.0448 -0.4224 0.0941 41dop H68 5635 4.044 1.669 2.353 0.2561 0.4319 0.1404 41dop H69 5636 3.997 1.568 2.483 -3.3212 -0.2943 0.3147 41dop C38 5637 4.107 1.750 2.541 -0.0961 0.1229 0.2314 41dop H70 5638 4.102 1.858 2.526 -3.8319 -0.1100 -1.2546 41dop H71 5639 4.209 1.717 2.521 -0.9155 -2.4216 -0.0436 41dop C39 5640 4.071 1.733 2.685 -0.2208 -0.1835 -0.1659 41dop H72 5641 4.049 1.627 2.699 1.0521 -0.6223 -1.2918 41dop H73 5642 3.986 1.798 2.708 0.2722 0.9544 -1.4286 41dop C40 5643 4.193 1.773 2.770 0.2856 0.2090 0.0467 41dop H74 5644 4.231 1.874 2.756 1.6129 -0.2742 0.0360 41dop H75 5645 4.273 1.705 2.742 -0.3774 -0.9044 0.7775 41dop C41 5646 4.171 1.746 2.920 0.0637 0.6140 0.1539 41dop H76 5647 4.142 1.642 2.933 -1.2329 1.0224 0.5982 41dop H77 5648 4.078 1.796 2.945 0.6964 1.6434 0.5199 41dop C42 5649 4.289 1.804 2.996 -0.4389 -0.0206 0.7055 41dop H78 5650 4.284 1.913 2.994 0.2418 0.0142 0.6447 41dop H79 5651 4.383 1.775 2.948 -0.6626 0.2029 0.1299 41dop C43 5652 4.301 1.775 3.149 0.2129 -0.6350 0.7352 41dop H80 5653 4.306 1.668 3.167 0.8283 -0.6033 0.7668 41dop H81 5654 4.220 1.821 3.207 -1.2083 -0.9153 -0.9426 41dop C44 5655 4.429 1.833 3.217 0.0975 -0.1400 0.4785 41dop H82 5656 4.400 1.935 3.244 -2.1989 -0.1367 -1.5812 41dop H83 5657 4.515 1.846 3.151 0.1979 0.5654 0.7398 41dop H84 5658 4.452 1.787 3.313 -1.6086 0.4663 1.2324 42dop C18 5659 0.483 1.165 2.637 -0.7395 0.2756 -0.1050 42dop H31 5660 0.541 1.222 2.710 -2.1155 1.5983 0.0118 42dop H32 5661 0.556 1.146 2.558 1.3813 -0.1358 1.8255 42dop H33 5662 0.446 1.075 2.687 -0.2149 0.1916 0.1382 42dop C17 5663 0.372 1.248 2.582 -0.1393 -1.2083 0.2059 42dop H29 5664 0.416 1.340 2.542 -1.3013 -1.1286 -0.9432 42dop H30 5665 0.326 1.194 2.500 0.8415 -2.0932 0.2221 42dop C16 5666 0.265 1.281 2.697 -0.0224 -0.7898 0.0728 42dop H27 5667 0.237 1.186 2.743 0.2828 -2.7906 -3.4947 42dop H28 5668 0.307 1.346 2.774 -2.2214 0.5952 0.2224 42dop C15 5669 0.135 1.349 2.640 -0.3537 0.0647 0.2086 42dop H25 5670 0.132 1.323 2.534 0.5708 -2.2514 0.6794 42dop H26 5671 0.047 1.310 2.690 -0.1217 0.7244 1.1564 42dop C14 5672 0.124 1.503 2.666 -0.1760 0.3423 0.1374 42dop H23 5673 0.119 1.525 2.773 -2.5949 0.8459 -0.0137 42dop H24 5674 0.211 1.540 2.613 0.1425 -0.5860 -0.0145 42dop C13 5675 0.003 1.562 2.597 0.2043 -0.1116 0.7113 42dop H21 5676 -0.009 1.540 2.491 -1.2409 0.5674 0.6974 42dop H22 5677 -0.085 1.504 2.628 -0.9865 -0.5504 -2.9796 42dop C12 5678 -0.003 1.720 2.618 -0.2227 -0.4802 -0.1713 42dop H19 5679 0.015 1.746 2.723 -1.7573 0.4039 -0.1020 42dop H20 5680 0.083 1.758 2.561 0.1048 -1.3591 -0.2817 42dop C11 5681 -0.130 1.787 2.576 0.5826 0.0183 0.1943 42dop H17 5682 -0.150 1.751 2.475 0.3668 -0.0703 0.2648 42dop H18 5683 -0.206 1.742 2.641 1.3328 -0.0489 1.0413 42dop C10 5684 -0.135 1.941 2.596 0.3691 0.6531 -0.4162 42dop H16 5685 -0.036 1.983 2.609 0.3032 0.5552 0.5174 42dop C9 5686 -0.244 2.015 2.607 0.1126 0.5051 -1.0405 42dop H15 5687 -0.240 2.122 2.622 0.6379 0.2797 0.6202 42dop C8 5688 -0.384 1.955 2.584 -0.1049 0.1299 0.2195 42dop H13 5689 -0.390 1.861 2.641 -2.4240 0.2266 0.1981 42dop H14 5690 -0.456 2.026 2.624 0.5753 0.9055 0.0818 42dop C7 5691 -0.408 1.933 2.435 0.0593 0.3178 0.1664 42dop H11 5692 -0.385 2.023 2.377 -0.0899 -0.1202 -0.5887 42dop H12 5693 -0.344 1.854 2.396 0.0136 1.3301 -2.1796 42dop C6 5694 -0.549 1.893 2.387 -0.3583 -0.2553 -0.4146 42dop H9 5695 -0.590 1.804 2.434 1.2880 0.0386 1.7179 42dop H10 5696 -0.617 1.973 2.417 0.8310 0.8772 -0.6039 42dop C5 5697 -0.554 1.876 2.229 0.6230 0.7465 -0.8789 42dop H7 5698 -0.545 1.972 2.176 0.2531 0.2813 -1.7964 42dop H8 5699 -0.470 1.816 2.194 0.5293 -0.1336 0.3352 42dop C4 5700 -0.686 1.811 2.193 0.7337 1.3249 -0.2021 42dop H5 5701 -0.703 1.719 2.250 0.3468 1.2522 -0.4295 42dop H6 5702 -0.776 1.869 2.216 -0.4902 -0.9195 1.0722 42dop C3 5703 -0.704 1.773 2.043 0.3591 0.1978 0.2809 42dop H3 5704 -0.688 1.862 1.983 0.6177 -1.2162 -1.8737 42dop H4 5705 -0.632 1.700 2.005 -1.3627 -0.3485 -2.1935 42dop C2 5706 -0.846 1.721 2.013 -0.1900 -0.1104 -0.1686 42dop H1 5707 -0.868 1.635 2.077 1.2105 -1.8907 -1.9557 42dop H2 5708 -0.909 1.806 2.038 -0.9989 -0.1450 -1.9596 42dop C1 5709 -0.882 1.703 1.866 0.3715 -0.2131 -0.4166 42dop O1 5710 -0.802 1.744 1.774 0.7780 -0.0179 0.4562 42dop O7 5711 -1.016 1.673 1.858 -0.5937 0.4559 -0.4018 42dop C26 5712 -1.074 1.664 1.727 0.4114 0.2137 0.2573 42dop H50 5713 -1.181 1.686 1.733 0.7446 1.7142 1.1175 42dop H51 5714 -1.036 1.743 1.662 1.0931 0.2909 0.7434 42dop C25 5715 -1.042 1.530 1.664 -0.1588 -0.1142 0.4551 42dop C24 5716 -1.094 1.530 1.517 0.0091 -0.2748 0.5517 42dop O4 5717 -1.080 1.398 1.455 0.5420 0.0240 0.6403 42dop P1 5718 -1.119 1.380 1.301 0.0000 -0.0792 -0.1405 42dop O2 5719 -1.072 1.488 1.214 0.6729 -0.0799 0.0635 42dop O3 5720 -1.040 1.279 1.232 -0.3945 0.2353 -0.1775 42dop O5 5721 -1.272 1.351 1.293 0.1560 0.0474 0.2927 42dop C23 5722 -1.306 1.211 1.287 -0.2686 0.4975 0.1298 42dop C19 5723 -1.455 1.181 1.278 0.0110 -0.7990 -0.3733 42dop N1 5724 -1.527 1.240 1.158 -0.4991 -0.6285 0.4305 42dop C20 5725 -1.435 1.228 1.040 -0.1347 -0.1789 -0.6091 42dop H36 5726 -1.491 1.281 0.963 -3.2342 2.0780 2.8580 42dop H37 5727 -1.429 1.123 1.011 0.6081 0.0755 -1.4154 42dop H38 5728 -1.339 1.277 1.057 -0.0266 -1.2500 2.5526 42dop C21 5729 -1.551 1.387 1.177 0.1096 0.2251 0.3014 42dop H39 5730 -1.477 1.450 1.127 0.5189 0.9817 1.7914 42dop H40 5731 -1.549 1.396 1.286 -1.5193 -2.3099 0.6217 42dop H41 5732 -1.648 1.402 1.130 -0.0171 -2.1014 -0.2860 42dop C22 5733 -1.660 1.180 1.152 0.4756 0.2216 -0.9016 42dop H42 5734 -1.721 1.213 1.068 -0.9706 -2.1270 -0.8541 42dop H43 5735 -1.706 1.214 1.245 -1.0743 -0.1680 -1.4895 42dop H44 5736 -1.663 1.072 1.142 0.7707 0.0379 0.7811 42dop H34 5737 -1.463 1.073 1.270 -1.4254 -0.6660 -1.0315 42dop H35 5738 -1.513 1.208 1.367 2.5435 -0.7457 1.3692 42dop H45 5739 -1.258 1.161 1.372 1.0793 0.6473 -0.5128 42dop H46 5740 -1.260 1.161 1.202 0.0994 0.1514 0.5233 42dop H47 5741 -1.196 1.564 1.534 1.1686 2.9934 1.8332 42dop H48 5742 -1.032 1.605 1.467 1.0911 -2.1910 -1.1698 42dop H49 5743 -0.935 1.512 1.657 -0.7290 -3.4429 -2.6730 42dop O6 5744 -1.098 1.424 1.745 -0.1292 -1.1700 -0.6483 42dop C27 5745 -1.045 1.387 1.864 -0.2540 -0.3644 -0.6915 42dop O8 5746 -0.927 1.407 1.895 -0.2811 -0.0101 -0.6449 42dop C28 5747 -1.129 1.288 1.949 0.5064 -0.3831 -0.2238 42dop H52 5748 -1.060 1.224 2.004 -0.2856 -0.6628 0.4519 42dop H53 5749 -1.183 1.235 1.870 -1.4975 0.4714 0.5246 42dop C29 5750 -1.233 1.364 2.040 -0.4839 0.5792 0.3587 42dop H54 5751 -1.306 1.286 2.062 -0.7912 1.4803 2.7634 42dop H55 5752 -1.266 1.448 1.979 -0.3785 0.2120 -0.2154 42dop C30 5753 -1.175 1.405 2.175 -0.4551 -0.7502 -0.4251 42dop H56 5754 -1.108 1.489 2.159 0.2034 -1.0995 0.4528 42dop H57 5755 -1.124 1.320 2.220 -3.1803 -1.0068 2.4898 42dop C31 5756 -1.289 1.463 2.270 -0.7892 -0.4417 0.9254 42dop H58 5757 -1.346 1.540 2.216 0.2452 0.9297 1.7178 42dop H59 5758 -1.236 1.528 2.340 1.2047 0.8886 -1.6292 42dop C32 5759 -1.372 1.348 2.326 0.1560 -0.2619 -0.0732 42dop H60 5760 -1.313 1.257 2.330 1.1453 0.3070 -1.1400 42dop H61 5761 -1.459 1.333 2.262 0.1892 -0.0671 -0.1650 42dop C33 5762 -1.418 1.381 2.472 0.0085 0.2860 -0.3195 42dop H62 5763 -1.457 1.482 2.485 0.1366 0.0572 2.2813 42dop H63 5764 -1.338 1.366 2.544 -0.2314 0.3808 -0.0314 42dop C34 5765 -1.520 1.281 2.526 0.1096 0.1546 -0.0407 42dop H64 5766 -1.541 1.311 2.629 -0.1763 1.0247 -0.3406 42dop H65 5767 -1.480 1.179 2.516 -0.1227 -0.0221 0.7465 42dop C35 5768 -1.652 1.290 2.451 -0.2455 -0.6413 1.1135 42dop H66 5769 -1.661 1.219 2.369 -1.3553 1.5455 -0.7845 42dop C36 5770 -1.755 1.372 2.477 0.5309 0.2858 0.3566 42dop H67 5771 -1.842 1.378 2.412 -1.1243 -1.0106 2.3247 42dop C37 5772 -1.770 1.450 2.611 -0.3365 0.0265 0.4528 42dop H68 5773 -1.846 1.527 2.596 -0.3423 0.1368 1.0414 42dop H69 5774 -1.674 1.498 2.627 0.0320 -0.3074 -0.6518 42dop C38 5775 -1.813 1.368 2.737 -0.0229 -0.5235 0.6376 42dop H70 5776 -1.826 1.427 2.828 -0.5103 0.7148 -0.2040 42dop H71 5777 -1.734 1.297 2.765 0.6276 0.5220 1.5612 42dop C39 5778 -1.940 1.286 2.698 0.4095 -0.5014 1.0698 42dop H72 5779 -1.911 1.217 2.618 0.5160 0.4945 0.2246 42dop H73 5780 -2.022 1.347 2.659 0.0764 -2.5324 -1.6861 42dop C40 5781 -1.984 1.206 2.830 -0.7355 -0.2692 -1.1512 42dop H74 5782 -2.021 1.282 2.899 0.0867 -0.0964 -0.8968 42dop H75 5783 -1.890 1.164 2.866 -1.0986 0.6984 1.0602 42dop C41 5784 -2.082 1.094 2.803 0.1346 -1.4387 -0.4325 42dop H76 5785 -2.077 1.031 2.892 2.3099 0.9134 1.2549 42dop H77 5786 -2.039 1.035 2.722 -0.7279 -2.7199 0.0119 42dop C42 5787 -2.228 1.146 2.764 0.3141 -0.3501 -0.7268 42dop H78 5788 -2.218 1.185 2.663 1.9190 1.2379 -0.0099 42dop H79 5789 -2.265 1.222 2.833 -1.1843 -3.3107 1.9804 42dop C43 5790 -2.351 1.052 2.775 -0.1481 -0.4951 0.1693 42dop H80 5791 -2.441 1.105 2.742 0.1323 -0.2448 -0.1951 42dop H81 5792 -2.369 1.020 2.878 -1.6167 4.0379 1.5643 42dop C44 5793 -2.318 0.930 2.682 0.3297 -1.4507 -0.9264 42dop H82 5794 -2.225 0.878 2.704 2.2193 2.0242 -0.0745 42dop H83 5795 -2.315 0.969 2.580 1.2169 2.1234 0.3233 42dop H84 5796 -2.398 0.855 2.687 1.2606 -2.4077 -0.0901 43dop C18 5797 0.717 4.542 3.333 0.2156 -0.2496 1.1510 43dop H31 5798 0.773 4.450 3.351 -0.4406 -1.0369 -0.4958 43dop H32 5799 0.629 4.555 3.397 -1.3936 1.2252 -1.1772 43dop H33 5800 0.782 4.626 3.356 1.3251 -0.4745 -0.9164 43dop C17 5801 0.687 4.550 3.185 0.6268 -0.9532 -0.1445 43dop H29 5802 0.776 4.531 3.125 2.7341 3.6466 1.0040 43dop H30 5803 0.604 4.483 3.160 -1.7117 0.9689 1.9163 43dop C16 5804 0.634 4.694 3.150 -0.3390 -0.1204 -0.0014 43dop H27 5805 0.563 4.716 3.230 2.2665 1.7214 1.9708 43dop H28 5806 0.708 4.774 3.156 0.3164 -0.6864 -0.4512 43dop C15 5807 0.570 4.705 3.015 -0.5150 0.0350 -0.1861 43dop H25 5808 0.633 4.652 2.943 0.0803 2.3117 -1.4684 43dop H26 5809 0.471 4.661 3.021 -0.6979 0.3216 -0.9710 43dop C14 5810 0.552 4.851 2.986 -0.3454 0.2217 -0.1477 43dop H23 5811 0.506 4.900 3.072 -0.9848 -0.1791 -0.2556 43dop H24 5812 0.650 4.897 2.968 -0.3164 0.3383 0.3002 43dop C13 5813 0.466 4.879 2.861 -0.0008 -0.2477 -0.3375 43dop H21 5814 0.510 4.822 2.779 1.9391 -0.7644 0.9793 43dop H22 5815 0.378 4.817 2.878 -0.4662 0.3746 -0.4549 43dop C12 5816 0.432 5.030 2.840 -0.0946 0.3483 0.2718 43dop H19 5817 0.382 5.065 2.931 0.0935 1.3509 0.0036 43dop H20 5818 0.525 5.087 2.835 -0.6607 1.4038 1.3704 43dop C11 5819 0.333 5.061 2.728 -0.4763 0.3874 -0.0598 43dop H17 5820 0.243 4.998 2.733 -0.3932 0.2804 0.0622 43dop H18 5821 0.293 5.162 2.733 -0.1383 0.6139 -1.5953 43dop C10 5822 0.382 5.022 2.588 -0.0130 0.4704 0.0383 43dop H16 5823 0.314 4.951 2.542 -0.4519 -0.7105 2.4085 43dop C9 5824 0.493 5.064 2.527 -0.2840 0.2646 -0.0625 43dop H15 5825 0.513 5.019 2.430 0.6357 1.0192 -0.2357 43dop C8 5826 0.585 5.168 2.568 0.1603 0.0930 -0.4567 43dop H13 5827 0.558 5.216 2.662 -1.9768 -3.1331 0.7336 43dop H14 5828 0.678 5.113 2.586 -1.2790 -2.7950 -1.2181 43dop C7 5829 0.616 5.265 2.454 0.4260 1.0762 0.0685 43dop H11 5830 0.635 5.208 2.363 -2.5313 -0.7491 0.4660 43dop H12 5831 0.528 5.328 2.439 0.5344 1.9286 2.5072 43dop C6 5832 0.738 5.358 2.490 -0.3874 0.0706 0.2100 43dop H9 5833 0.702 5.416 2.575 -0.0399 -2.7287 2.4414 43dop H10 5834 0.823 5.299 2.526 -0.5244 0.7625 1.7431 43dop C5 5835 0.793 5.432 2.366 0.0231 0.9065 0.0396 43dop H7 5836 0.855 5.357 2.315 -1.5343 0.1404 -0.8129 43dop H8 5837 0.705 5.461 2.309 0.8588 1.3113 -1.0697 43dop C4 5838 0.886 5.550 2.404 0.5413 -0.0741 -0.8947 43dop H5 5839 0.823 5.615 2.464 -0.6890 -1.2035 -0.9066 43dop H6 5840 0.968 5.514 2.466 -0.4615 2.3773 2.0918 43dop C3 5841 0.940 5.630 2.281 0.3477 0.3684 0.2565 43dop H3 5842 0.962 5.548 2.212 -0.2659 -1.3099 1.9524 43dop H4 5843 0.859 5.693 2.243 -1.8386 -2.1272 0.4922 43dop C2 5844 1.065 5.711 2.312 0.2112 -0.1323 0.5600 43dop H1 5845 1.045 5.783 2.391 0.5888 1.5519 -0.8049 43dop H2 5846 1.144 5.644 2.345 -0.3422 -0.9515 0.2470 43dop C1 5847 1.113 5.772 2.182 0.1066 0.3407 0.7058 43dop O1 5848 1.135 5.707 2.081 0.5343 -0.2024 -0.2186 43dop O7 5849 1.135 5.908 2.185 -0.9034 -0.0994 0.1458 43dop C26 5850 1.187 5.987 2.076 -0.0830 -0.8759 -0.8485 43dop H50 5851 1.200 6.092 2.103 -0.5209 -0.8056 -0.9186 43dop H51 5852 1.281 5.940 2.046 -0.7344 -2.0564 -1.0700 43dop C25 5853 1.085 5.993 1.965 0.7536 -0.1199 0.2122 43dop C24 5854 1.160 6.038 1.840 -0.7590 -0.2325 -0.0497 43dop O4 5855 1.177 6.179 1.842 0.2723 0.3977 0.9035 43dop P1 5856 1.255 6.254 1.720 -0.1908 0.1028 0.0309 43dop O2 5857 1.284 6.395 1.752 0.1169 0.1266 0.0335 43dop O3 5858 1.391 6.200 1.695 -0.1233 -0.1292 0.9034 43dop O5 5859 1.169 6.232 1.593 -0.4981 -0.1316 0.0632 43dop C23 5860 1.109 6.346 1.535 -0.0470 -0.4475 0.0483 43dop C19 5861 1.039 6.313 1.406 -0.1631 -0.0064 -0.1336 43dop N1 5862 0.912 6.228 1.421 0.4633 -0.2141 -0.3985 43dop C20 5863 0.796 6.306 1.479 0.2913 -0.1140 -0.3660 43dop H36 5864 0.826 6.349 1.575 1.5668 1.2758 -1.3354 43dop H37 5865 0.702 6.251 1.482 -0.8785 1.8482 1.5735 43dop H38 5866 0.787 6.395 1.416 3.7284 -0.0002 -0.9012 43dop C21 5867 0.927 6.091 1.491 -0.0591 -0.2465 0.1114 43dop H39 5868 0.942 6.113 1.597 0.0123 -0.8364 0.2316 43dop H40 5869 1.005 6.029 1.446 0.2959 -0.8473 1.4945 43dop H41 5870 0.831 6.043 1.475 -0.1002 -0.2615 0.4048 43dop C22 5871 0.865 6.185 1.289 -0.1582 -0.7920 -0.4825 43dop H42 5872 0.928 6.108 1.245 -1.0935 -0.5319 -2.3756 43dop H43 5873 0.865 6.277 1.229 1.2193 1.2906 2.4565 43dop H44 5874 0.762 6.150 1.288 0.2528 -2.0354 -0.6427 43dop H34 5875 1.016 6.405 1.352 0.2145 -0.7076 -1.5373 43dop H35 5876 1.101 6.247 1.344 0.4565 -0.2255 0.7008 43dop H45 5877 1.044 6.395 1.607 0.9086 1.4253 -0.2878 43dop H46 5878 1.198 6.408 1.516 -0.6415 1.3099 2.5243 43dop H47 5879 1.256 5.986 1.839 0.0235 0.9291 2.7817 43dop H48 5880 1.106 6.024 1.746 2.9204 1.2851 -2.6406 43dop H49 5881 1.042 5.895 1.944 0.0039 0.4578 -1.0690 43dop O6 5882 0.980 6.092 1.983 -0.0134 -0.4904 -0.4529 43dop C27 5883 0.880 6.061 2.069 -0.2618 0.6180 0.2027 43dop O8 5884 0.861 5.946 2.108 0.4899 -0.5651 -0.3022 43dop C28 5885 0.787 6.177 2.109 -0.9116 -0.2327 0.8730 43dop H52 5886 0.776 6.238 2.019 0.8790 -1.1294 -0.0112 43dop H53 5887 0.843 6.235 2.183 -0.1917 -2.3000 2.0193 43dop C29 5888 0.649 6.129 2.155 0.2011 0.2666 0.1544 43dop H54 5889 0.675 6.048 2.224 3.4980 1.2658 0.2367 43dop H55 5890 0.605 6.104 2.058 0.9348 -0.8790 0.0877 43dop C30 5891 0.577 6.245 2.229 0.0154 0.3316 -0.0482 43dop H56 5892 0.638 6.284 2.311 -0.3567 -1.2207 1.0042 43dop H57 5893 0.480 6.204 2.256 1.2061 -1.7574 1.3397 43dop C31 5894 0.550 6.362 2.131 -0.8003 -0.0181 -0.2859 43dop H58 5895 0.502 6.326 2.040 -0.3831 0.6759 -0.7936 43dop H59 5896 0.643 6.412 2.104 0.3934 -0.5875 2.4133 43dop C32 5897 0.461 6.468 2.208 -0.3669 -0.3664 0.1731 43dop H60 5898 0.518 6.502 2.295 -1.3165 1.2906 0.1849 43dop H61 5899 0.369 6.419 2.238 -0.5948 0.7329 1.3618 43dop C33 5900 0.422 6.593 2.125 0.3789 0.2844 0.7910 43dop H62 5901 0.375 6.551 2.036 0.4976 -2.0831 1.7695 43dop H63 5902 0.505 6.650 2.081 0.7684 -0.4370 0.5785 43dop C34 5903 0.313 6.672 2.204 -0.0119 -0.3722 -0.4487 43dop H64 5904 0.360 6.732 2.282 -1.7676 0.2818 0.1733 43dop H65 5905 0.246 6.603 2.255 1.7600 -0.9046 1.2633 43dop C35 5906 0.230 6.757 2.110 0.6491 -0.1683 -0.3368 43dop H66 5907 0.264 6.859 2.098 0.0742 -0.0422 -0.9068 43dop C36 5908 0.118 6.724 2.052 -0.0111 0.1850 -0.1605 43dop H67 5909 0.068 6.796 1.988 -0.1767 0.4678 0.2885 43dop C37 5910 0.050 6.592 2.058 0.6368 0.6270 0.1885 43dop H68 5911 0.114 6.509 2.086 1.0598 -0.0288 -2.5109 43dop H69 5912 0.020 6.558 1.959 1.8273 1.2724 -0.4148 43dop C38 5913 -0.067 6.602 2.161 0.0853 0.8109 -0.2191 43dop H70 5914 -0.145 6.662 2.113 0.0505 0.0238 -1.1706 43dop H71 5915 -0.044 6.654 2.254 -0.0950 0.6311 -0.0695 43dop C39 5916 -0.123 6.463 2.204 -0.1149 -0.5181 -0.3217 43dop H72 5917 -0.047 6.415 2.266 0.9183 -0.8471 -1.7891 43dop H73 5918 -0.138 6.400 2.117 -0.8979 -1.6921 0.6222 43dop C40 5919 -0.258 6.476 2.276 0.8054 -0.5908 0.5655 43dop H74 5920 -0.338 6.501 2.206 1.3143 -0.5467 -0.0093 43dop H75 5921 -0.248 6.560 2.345 -2.6428 0.3250 0.1684 43dop C41 5922 -0.304 6.349 2.336 1.2220 0.6080 -0.2556 43dop H76 5923 -0.220 6.301 2.387 0.4641 -0.3357 0.1507 43dop H77 5924 -0.340 6.281 2.258 -0.0727 3.1803 -2.0282 43dop C42 5925 -0.422 6.380 2.438 0.0318 0.7708 0.7269 43dop H78 5926 -0.460 6.287 2.483 1.0150 -1.0722 -1.9708 43dop H79 5927 -0.505 6.424 2.383 -0.0795 1.6825 1.5956 43dop C43 5928 -0.396 6.483 2.544 -0.2400 -0.3636 -0.2662 43dop H80 5929 -0.374 6.583 2.507 0.0339 -0.6700 -0.9401 43dop H81 5930 -0.312 6.454 2.608 -0.7298 -1.0617 0.0725 43dop C44 5931 -0.511 6.506 2.636 0.0306 -0.1206 -0.0442 43dop H82 5932 -0.479 6.577 2.713 1.6360 2.2829 -2.7370 43dop H83 5933 -0.559 6.415 2.675 -1.8347 0.6142 -0.4926 43dop H84 5934 -0.581 6.575 2.589 1.0869 1.0214 0.0362 44dop C18 5935 2.277 1.928 3.822 -0.7313 0.2229 -0.3715 44dop H31 5936 2.251 2.008 3.753 -1.9536 -0.3537 -0.6051 44dop H32 5937 2.329 1.970 3.908 -2.7012 -1.0006 1.5299 44dop H33 5938 2.182 1.903 3.870 -2.3104 -0.1537 -3.4149 44dop C17 5939 2.341 1.806 3.762 0.0639 -0.8249 -1.2817 44dop H29 5940 2.364 1.751 3.853 -2.9767 0.5679 0.4985 44dop H30 5941 2.272 1.752 3.697 -4.3855 1.2077 1.2945 44dop C16 5942 2.474 1.834 3.690 0.2638 0.2668 0.6436 44dop H27 5943 2.463 1.904 3.608 -0.8759 0.4840 0.9729 44dop H28 5944 2.550 1.882 3.753 -0.2229 2.3395 -0.2676 44dop C15 5945 2.547 1.711 3.625 0.0894 0.1626 0.0213 44dop H25 5946 2.564 1.635 3.702 0.4431 1.9214 1.7544 44dop H26 5947 2.481 1.663 3.553 1.7570 -0.2109 -1.3530 44dop C14 5948 2.680 1.746 3.551 -0.4717 0.0854 -0.2186 44dop H23 5949 2.644 1.800 3.463 2.4978 2.7095 0.0122 44dop H24 5950 2.740 1.808 3.618 -1.6657 0.3818 0.6262 44dop C13 5951 2.769 1.630 3.517 0.3676 0.7747 -0.5155 44dop H21 5952 2.798 1.581 3.610 -1.2401 -2.7459 -1.7165 44dop H22 5953 2.719 1.556 3.453 -1.0411 -0.2094 1.6066 44dop C12 5954 2.904 1.672 3.445 0.5052 0.3160 -0.3277 44dop H19 5955 2.985 1.681 3.517 0.6478 1.1660 -0.5872 44dop H20 5956 2.933 1.586 3.383 -0.6852 0.1470 -0.6951 44dop C11 5957 2.894 1.795 3.357 -0.2922 0.2051 -0.0556 44dop H17 5958 2.814 1.789 3.283 1.0238 -0.6977 -1.4756 44dop H18 5959 2.894 1.883 3.422 0.8667 -0.2502 0.5879 44dop C10 5960 3.029 1.805 3.284 0.0336 0.2203 -0.5028 44dop H16 5961 3.124 1.806 3.338 -0.0293 -0.2056 -0.3836 44dop C9 5962 3.042 1.812 3.153 0.0358 0.1965 -0.1842 44dop H15 5963 3.144 1.831 3.120 0.0134 -1.1946 -1.1083 44dop C8 5964 2.929 1.800 3.052 0.4617 0.2514 -0.8544 44dop H13 5965 2.835 1.844 3.087 -0.1529 -1.1253 -0.7275 44dop H14 5966 2.956 1.862 2.966 1.5285 0.7268 -0.2062 44dop C7 5967 2.909 1.649 3.011 0.1541 -0.1843 -0.5519 44dop H11 5968 2.994 1.605 2.959 0.0818 -1.4450 0.3469 44dop H12 5969 2.903 1.591 3.103 2.9622 0.2675 -0.0054 44dop C6 5970 2.778 1.621 2.929 -0.8085 -0.2447 0.2075 44dop H9 5971 2.766 1.512 2.922 -0.8154 -0.2980 0.9658 44dop H10 5972 2.683 1.648 2.974 -1.4766 -2.2759 0.1154 44dop C5 5973 2.780 1.668 2.782 0.0240 -0.3349 -0.1767 44dop H7 5974 2.724 1.762 2.779 -2.7001 -1.8688 -1.1230 44dop H8 5975 2.883 1.677 2.746 -0.0079 0.5108 -0.0837 44dop C4 5976 2.694 1.587 2.692 0.2745 0.1585 0.5198 44dop H5 5977 2.702 1.479 2.707 1.8132 0.3531 1.3175 44dop H6 5978 2.592 1.624 2.706 1.0022 2.5855 -0.1776 44dop C3 5979 2.718 1.606 2.537 0.2912 -0.5988 -0.3239 44dop H3 5980 2.630 1.573 2.482 0.9701 -1.5612 -0.8566 44dop H4 5981 2.725 1.714 2.527 1.9548 -0.4140 2.0109 44dop C2 5982 2.847 1.549 2.470 0.2586 -0.0775 0.3078 44dop H1 5983 2.936 1.594 2.514 2.2953 -2.0034 -1.5644 44dop H2 5984 2.857 1.442 2.488 -1.9360 -0.2902 0.4802 44dop C1 5985 2.837 1.577 2.326 -0.3031 0.4178 0.0520 44dop O1 5986 2.866 1.508 2.230 0.1538 0.3006 0.1553 44dop O7 5987 2.830 1.709 2.307 0.3306 -0.7413 -0.0476 44dop C26 5988 2.833 1.774 2.178 0.0263 -0.3187 0.5047 44dop H50 5989 2.857 1.879 2.197 3.2023 -0.6892 -0.8923 44dop H51 5990 2.913 1.731 2.116 1.1063 1.5985 0.4857 44dop C25 5991 2.696 1.764 2.111 0.1581 0.0998 0.7868 44dop C24 5992 2.698 1.795 1.961 0.2664 -0.1060 0.1193 44dop O4 5993 2.564 1.783 1.910 -0.0151 -0.0845 -0.1209 44dop P1 5994 2.533 1.789 1.753 0.3129 -0.0958 0.0358 44dop O2 5995 2.390 1.826 1.741 -0.6340 -0.0944 0.7331 44dop O3 5996 2.581 1.911 1.690 0.0671 0.2713 0.2091 44dop O5 5997 2.569 1.648 1.691 -0.2691 0.6566 0.0285 44dop C23 5998 2.640 1.638 1.553 -0.5558 0.4423 -0.3542 44dop C19 5999 2.789 1.675 1.571 0.5639 0.1333 -0.3595 44dop N1 6000 2.856 1.697 1.437 -0.2806 -0.2036 -0.2845 44dop C20 6001 2.866 1.577 1.347 -0.0001 0.4067 -0.6449 44dop H36 6002 2.766 1.538 1.327 0.8879 -2.3490 -0.0900 44dop H37 6003 2.922 1.501 1.401 -1.7620 -0.0586 0.6064 44dop H38 6004 2.913 1.594 1.250 -1.2623 0.2832 -1.3032 44dop C21 6005 2.992 1.735 1.474 -0.5136 -1.1304 0.5618 44dop H39 6006 2.979 1.804 1.558 -0.0319 -0.1919 -0.1032 44dop H40 6007 3.043 1.795 1.398 -3.0687 1.4045 0.6785 44dop H41 6008 3.043 1.639 1.485 1.3814 -0.4181 -1.1699 44dop C22 6009 2.795 1.813 1.363 0.2724 0.0119 -0.1120 44dop H42 6010 2.691 1.791 1.339 -0.6111 0.3235 2.9910 44dop H43 6011 2.856 1.826 1.273 1.3429 2.3146 0.8799 44dop H44 6012 2.807 1.903 1.422 1.3940 0.2834 -0.7147 44dop H34 6013 2.787 1.763 1.636 -0.5354 0.7945 -1.2572 44dop H35 6014 2.842 1.601 1.631 0.7626 0.4275 -0.1686 44dop H45 6015 2.626 1.533 1.527 0.9775 0.0232 0.4013 44dop H46 6016 2.582 1.703 1.488 -1.8208 -1.2068 -0.9508 44dop H47 6017 2.718 1.902 1.949 0.2726 -0.0653 0.4951 44dop H48 6018 2.769 1.731 1.909 -0.0128 -0.4221 0.1289 44dop H49 6019 2.659 1.662 2.120 -0.7110 0.3985 0.6237 44dop O6 6020 2.605 1.848 2.184 0.0551 0.6511 -0.4845 44dop C27 6021 2.493 1.798 2.244 -0.0449 0.4329 -0.7548 44dop O8 6022 2.464 1.683 2.232 -0.5593 0.0556 0.8961 44dop C28 6023 2.420 1.893 2.326 -1.3083 0.5526 0.4859 44dop H52 6024 2.315 1.866 2.333 -1.8772 2.1498 -1.0891 44dop H53 6025 2.427 1.995 2.287 -1.8084 0.6529 0.6574 44dop C29 6026 2.480 1.913 2.463 -0.0126 0.7285 0.4755 44dop H54 6027 2.576 1.965 2.462 0.9437 -0.9584 0.2637 44dop H55 6028 2.499 1.817 2.512 -0.4815 0.4720 0.1637 44dop C30 6029 2.376 1.991 2.540 -0.6297 0.2359 -0.1115 44dop H56 6030 2.282 1.935 2.540 -0.0098 -0.8549 1.2255 44dop H57 6031 2.347 2.082 2.486 -4.2139 -0.2400 0.7635 44dop C31 6032 2.409 2.019 2.693 -0.3034 -0.0445 -1.0465 44dop H58 6033 2.325 2.069 2.741 0.7526 0.8776 -0.0929 44dop H59 6034 2.485 2.098 2.693 -1.8190 1.4777 -0.6238 44dop C32 6035 2.445 1.887 2.774 -0.2818 0.0190 -0.3117 44dop H60 6036 2.528 1.835 2.726 -1.0185 -1.0957 -0.3860 44dop H61 6037 2.359 1.821 2.771 0.5800 -1.1085 -0.5292 44dop C33 6038 2.465 1.906 2.926 0.3031 -0.0859 -0.1746 44dop H62 6039 2.528 1.994 2.945 -1.2749 0.7282 1.6313 44dop H63 6040 2.510 1.812 2.960 -2.0692 -2.1729 -2.3762 44dop C34 6041 2.337 1.929 3.006 0.3728 -1.0087 -0.3483 44dop H64 6042 2.280 1.836 3.010 0.2137 -0.9083 -0.2949 44dop H65 6043 2.281 2.010 2.958 -0.2867 -2.0870 -1.4277 44dop C35 6044 2.366 1.971 3.151 -0.4740 0.2672 -0.2935 44dop H66 6045 2.392 2.076 3.152 -2.2415 0.7452 -0.9806 44dop C36 6046 2.350 1.904 3.265 0.5325 -0.2568 -0.4513 44dop H67 6047 2.359 1.956 3.360 2.2551 0.2928 -0.8804 44dop C37 6048 2.312 1.759 3.281 0.2130 0.5475 0.5914 44dop H68 6049 2.328 1.740 3.387 -1.2325 -1.1209 0.5654 44dop H69 6050 2.385 1.707 3.219 0.8025 0.7645 1.0945 44dop C38 6051 2.175 1.708 3.241 0.3201 -0.1920 0.2506 44dop H70 6052 2.167 1.602 3.217 -0.6404 -0.1949 0.5500 44dop H71 6053 2.152 1.764 3.150 0.0021 0.5940 0.8039 44dop C39 6054 2.066 1.724 3.353 0.2863 -0.0981 0.7906 44dop H72 6055 2.096 1.665 3.439 1.1115 -0.8267 0.0240 44dop H73 6056 1.975 1.683 3.309 0.5949 1.4774 -1.5121 44dop C40 6057 2.039 1.861 3.410 0.2854 -0.1029 0.0802 44dop H74 6058 2.012 1.929 3.329 0.0701 0.4845 0.6336 44dop H75 6059 2.131 1.887 3.464 -0.8596 1.3009 1.4435 44dop C41 6060 1.935 1.844 3.524 0.3304 0.2112 0.2422 44dop H76 6061 1.930 1.942 3.571 -2.2789 -0.1801 0.9861 44dop H77 6062 1.978 1.774 3.595 3.4536 0.3617 -1.3475 44dop C42 6063 1.791 1.802 3.483 0.1311 -0.0993 -0.2158 44dop H78 6064 1.726 1.791 3.570 -1.1283 -3.6700 -1.4452 44dop H79 6065 1.775 1.712 3.423 -1.5864 1.6403 -2.5264 44dop C43 6066 1.729 1.914 3.398 0.1801 0.4341 0.2946 44dop H80 6067 1.772 1.936 3.300 -1.0722 -0.9468 -0.6162 44dop H81 6068 1.743 2.011 3.448 -0.0158 0.6617 -0.0856 44dop C44 6069 1.575 1.889 3.377 -0.5661 0.0890 0.0061 44dop H82 6070 1.541 1.940 3.286 0.0620 -1.3052 -1.0587 44dop H83 6071 1.522 1.922 3.466 -0.1118 -2.2030 1.2130 44dop H84 6072 1.554 1.782 3.365 -0.5157 -0.2546 2.5766 45dop C18 6073 2.568 0.744 4.007 0.4122 -0.1830 -0.5453 45dop H31 6074 2.483 0.754 3.939 -0.8239 0.2140 1.0027 45dop H32 6075 2.536 0.716 4.108 2.1539 -2.7477 -0.6182 45dop H33 6076 2.627 0.660 3.972 1.2051 1.1191 -2.4735 45dop C17 6077 2.656 0.870 3.999 0.0206 0.5718 -0.8317 45dop H29 6078 2.600 0.963 4.007 2.9020 2.9068 -4.4653 45dop H30 6079 2.721 0.867 4.086 -1.3463 -2.0058 0.2193 45dop C16 6080 2.727 0.893 3.869 -0.9061 -0.7329 -0.2662 45dop H27 6081 2.804 0.966 3.897 -0.1614 -0.2141 -3.2766 45dop H28 6082 2.779 0.803 3.836 1.8306 0.6313 0.0303 45dop C15 6083 2.627 0.950 3.765 0.4342 -0.1502 0.1415 45dop H25 6084 2.521 0.930 3.781 -0.4867 2.8238 -1.5702 45dop H26 6085 2.628 1.059 3.769 -0.7932 -0.0623 -1.3258 45dop C14 6086 2.657 0.905 3.625 -0.5456 -0.7933 1.0735 45dop H23 6087 2.756 0.948 3.606 -1.1941 0.2408 -0.0438 45dop H24 6088 2.669 0.796 3.627 -0.1954 -0.8333 -1.0543 45dop C13 6089 2.554 0.951 3.518 -0.1614 0.2072 0.2882 45dop H21 6090 2.452 0.918 3.539 0.3998 -0.9577 1.3400 45dop H22 6091 2.546 1.059 3.506 0.1607 0.2149 0.1488 45dop C12 6092 2.598 0.885 3.383 -0.1408 -0.1281 0.8779 45dop H19 6093 2.706 0.890 3.368 -0.0832 -0.6613 1.0929 45dop H20 6094 2.574 0.778 3.376 -1.2578 0.1709 -0.0513 45dop C11 6095 2.511 0.959 3.271 -0.1545 -0.5535 -0.0068 45dop H17 6096 2.405 0.955 3.293 0.2230 0.0210 2.1051 45dop H18 6097 2.538 1.065 3.267 0.8512 -0.8188 -0.6813 45dop C10 6098 2.541 0.901 3.138 -0.4026 -0.5981 -0.0454 45dop H16 6099 2.645 0.916 3.108 -0.7576 0.4138 -0.8191 45dop C9 6100 2.458 0.839 3.053 -0.0517 -0.3596 -0.0801 45dop H15 6101 2.498 0.780 2.972 -0.6139 0.4309 -0.9544 45dop C8 6102 2.306 0.825 3.073 -0.6766 -0.5957 -0.0676 45dop H13 6103 2.281 0.730 3.025 -1.1109 0.4943 -2.1188 45dop H14 6104 2.289 0.821 3.181 2.2783 -0.8812 0.4849 45dop C7 6105 2.230 0.950 3.012 -0.0820 0.2312 0.0782 45dop H11 6106 2.125 0.938 3.042 -0.2393 0.0652 -0.5332 45dop H12 6107 2.267 1.037 3.067 -1.0350 -0.2395 1.5391 45dop C6 6108 2.256 0.966 2.862 -0.2931 -0.3866 0.4845 45dop H9 6109 2.236 1.069 2.829 0.7432 -1.1083 -2.8293 45dop H10 6110 2.363 0.955 2.843 -0.0846 -0.7047 1.7833 45dop C5 6111 2.169 0.870 2.777 -0.0608 -0.0393 0.8816 45dop H7 6112 2.202 0.767 2.792 -0.1043 -0.3778 -1.0930 45dop H8 6113 2.064 0.882 2.806 -0.7801 0.5400 -1.7005 45dop C4 6114 2.178 0.921 2.625 -0.3247 -0.1646 -0.2042 45dop H5 6115 2.159 1.028 2.630 1.2060 0.0873 2.5372 45dop H6 6116 2.282 0.909 2.593 0.1065 -1.1578 1.4168 45dop C3 6117 2.090 0.855 2.519 -0.0752 0.4813 1.1128 45dop H3 6118 2.130 0.898 2.427 2.0201 -2.8695 0.2531 45dop H4 6119 2.099 0.746 2.515 0.0155 0.5196 -0.0719 45dop C2 6120 1.930 0.874 2.542 -0.3415 -0.6690 0.5248 45dop H1 6121 1.906 0.818 2.633 -0.5656 -1.3424 0.0652 45dop H2 6122 1.917 0.981 2.558 -2.2391 -0.9510 1.1710 45dop C1 6123 1.848 0.828 2.420 -0.1203 -0.1853 -0.5147 45dop O1 6124 1.886 0.839 2.302 -0.4567 -0.9964 -0.0238 45dop O7 6125 1.742 0.757 2.469 -0.1661 0.0377 0.4414 45dop C26 6126 1.636 0.695 2.386 -0.2860 0.1327 -0.0056 45dop H50 6127 1.691 0.627 2.320 0.8982 1.6524 -0.6512 45dop H51 6128 1.576 0.640 2.458 1.0084 -0.1080 0.9245 45dop C25 6129 1.545 0.795 2.305 0.0792 -0.5371 0.5443 45dop C24 6130 1.619 0.857 2.184 0.0839 -0.3806 -0.1990 45dop O4 6131 1.530 0.929 2.095 0.0630 0.2062 0.3269 45dop P1 6132 1.593 0.996 1.963 0.4466 -0.1196 -0.5224 45dop O2 6133 1.559 1.136 1.948 -0.3589 0.4026 0.1332 45dop O3 6134 1.736 0.978 1.969 0.2175 -0.2519 0.5880 45dop O5 6135 1.523 0.899 1.866 0.2061 0.5534 -0.2811 45dop C23 6136 1.572 0.897 1.733 -0.6635 0.0231 -0.6641 45dop C19 6137 1.481 0.799 1.659 0.4037 0.2810 -0.7342 45dop N1 6138 1.518 0.651 1.678 -1.5903 0.1000 0.4250 45dop C20 6139 1.451 0.562 1.575 -0.5825 -0.3368 -0.4426 45dop H36 6140 1.343 0.574 1.567 -0.5036 -0.6357 -2.6979 45dop H37 6141 1.470 0.456 1.592 1.0889 -0.1601 -0.9906 45dop H38 6142 1.489 0.585 1.475 1.7267 -1.2839 0.1576 45dop C21 6143 1.500 0.602 1.817 0.6807 -0.0782 0.2130 45dop H39 6144 1.555 0.669 1.885 0.8907 -0.4987 0.4603 45dop H40 6145 1.545 0.504 1.831 2.0093 0.5860 0.7643 45dop H41 6146 1.400 0.598 1.860 -0.5930 -2.3808 -2.6270 45dop C22 6147 1.664 0.637 1.640 -0.5481 -0.1241 0.0174 45dop H42 6148 1.686 0.530 1.634 1.3540 0.0558 2.1676 45dop H43 6149 1.720 0.680 1.724 -0.9851 -0.7183 0.6229 45dop H44 6150 1.687 0.690 1.547 -1.7501 -0.9548 -0.7775 45dop H34 6151 1.379 0.822 1.690 0.2335 0.6025 -1.5270 45dop H35 6152 1.490 0.815 1.551 1.1287 3.0119 -0.3404 45dop H45 6153 1.572 0.993 1.682 -0.5179 1.6823 2.2524 45dop H46 6154 1.672 0.852 1.737 -0.0901 1.0389 -2.5298 45dop H47 6155 1.698 0.926 2.214 2.3129 -2.7241 -0.3834 45dop H48 6156 1.667 0.776 2.129 -1.5695 -1.3333 -0.3114 45dop H49 6157 1.459 0.748 2.257 0.9031 -0.6207 -0.8866 45dop O6 6158 1.492 0.903 2.381 -0.0252 -0.0533 -0.5509 45dop C27 6159 1.395 0.871 2.478 0.3721 0.0841 0.4659 45dop O8 6160 1.352 0.760 2.502 -0.0271 0.0885 -0.6992 45dop C28 6161 1.340 0.997 2.539 0.0243 -0.6691 0.6220 45dop H52 6162 1.268 1.049 2.475 2.5550 2.9870 0.4489 45dop H53 6163 1.423 1.067 2.549 -0.4603 0.5575 -2.6575 45dop C29 6164 1.291 0.969 2.677 -0.0733 -0.1507 0.4010 45dop H54 6165 1.377 0.939 2.736 -0.3448 0.8444 1.3298 45dop H55 6166 1.216 0.889 2.677 -0.8591 0.5657 -0.3836 45dop C30 6167 1.209 1.085 2.730 0.1935 -0.2089 0.4613 45dop H56 6168 1.116 1.095 2.673 -0.2320 -0.8414 1.0388 45dop H57 6169 1.270 1.176 2.723 2.1853 -1.5060 0.1315 45dop C31 6170 1.180 1.062 2.883 0.4509 0.0391 -0.3275 45dop H58 6171 1.273 1.035 2.934 -0.2538 0.3277 1.1826 45dop H59 6172 1.120 0.971 2.888 -0.6253 0.7226 -0.5349 45dop C32 6173 1.109 1.180 2.953 -0.1636 -0.1079 0.3984 45dop H60 6174 1.025 1.208 2.888 -0.0576 -0.7600 -0.0303 45dop H61 6175 1.175 1.267 2.955 -0.0051 -0.1551 -1.2430 45dop C33 6176 1.049 1.154 3.097 0.3917 -0.6087 0.1304 45dop H62 6177 0.978 1.233 3.122 1.0397 0.0616 -0.1302 45dop H63 6178 1.128 1.143 3.172 -0.5252 1.7005 1.5830 45dop C34 6179 0.965 1.029 3.103 0.8469 1.2578 -0.0480 45dop H64 6180 1.035 0.946 3.087 -2.6560 -2.1255 0.8208 45dop H65 6181 0.892 1.027 3.022 0.4212 0.4314 0.3453 45dop C35 6182 0.906 1.013 3.241 -0.6890 -0.1579 -0.3955 45dop H66 6183 0.910 1.099 3.307 -1.2767 -0.3776 -0.0620 45dop C36 6184 0.847 0.902 3.278 -0.1390 -0.5444 0.2717 45dop H67 6185 0.805 0.887 3.377 0.1797 -0.9595 0.3508 45dop C37 6186 0.831 0.778 3.195 0.1608 0.3373 0.7251 45dop H68 6187 0.816 0.815 3.094 -0.3529 1.7603 1.2870 45dop H69 6188 0.743 0.726 3.233 0.5617 0.2664 1.5864 45dop C38 6189 0.955 0.690 3.194 0.6965 -0.1360 -0.0428 45dop H70 6190 1.038 0.733 3.138 0.2199 -0.0550 -0.7031 45dop H71 6191 0.928 0.597 3.143 -0.2303 -0.4059 0.8951 45dop C39 6192 1.019 0.648 3.325 -0.1654 0.0975 0.4778 45dop H72 6193 0.939 0.591 3.374 0.8397 -1.8284 -0.0439 45dop H73 6194 1.057 0.734 3.380 2.9497 -0.4196 -0.6890 45dop C40 6195 1.124 0.540 3.305 0.3959 0.2774 0.2007 45dop H74 6196 1.201 0.563 3.231 -0.0276 -1.6901 -0.9187 45dop H75 6197 1.074 0.447 3.277 -1.7999 1.3119 0.4674 45dop C41 6198 1.204 0.512 3.436 0.0085 -0.0063 -0.1600 45dop H76 6199 1.256 0.605 3.459 -0.1703 0.2616 -0.8478 45dop H77 6200 1.287 0.443 3.419 0.3939 -0.3132 2.4525 45dop C42 6201 1.127 0.445 3.551 -0.6206 0.4468 -0.3533 45dop H78 6202 1.080 0.352 3.518 -2.3271 0.8428 0.8554 45dop H79 6203 1.038 0.506 3.571 -2.4582 -2.0412 -0.4264 45dop C43 6204 1.199 0.433 3.685 0.4286 0.2751 -0.1634 45dop H80 6205 1.209 0.530 3.734 -0.0275 -0.0499 0.5769 45dop H81 6206 1.294 0.378 3.691 0.4880 0.3497 -0.4338 45dop C44 6207 1.108 0.355 3.781 -0.0832 -0.2982 -0.0900 45dop H82 6208 1.179 0.335 3.862 1.8151 1.8784 -1.1134 45dop H83 6209 1.067 0.267 3.731 -0.0153 -1.1723 1.3276 45dop H84 6210 1.021 0.412 3.814 -0.4486 -0.0325 -1.4682 46dop C18 6211 2.300 1.366 3.755 -0.4623 0.7784 0.2311 46dop H31 6212 2.239 1.289 3.803 1.7552 -1.0197 0.2893 46dop H32 6213 2.304 1.459 3.813 0.0440 1.4693 -0.8748 46dop H33 6214 2.404 1.335 3.741 -1.5187 -1.9510 -2.7536 46dop C17 6215 2.235 1.406 3.621 0.1754 -0.1258 0.0367 46dop H29 6216 2.133 1.431 3.653 0.7452 1.0356 1.0291 46dop H30 6217 2.292 1.488 3.578 -0.1259 0.7015 1.1413 46dop C16 6218 2.215 1.294 3.511 -0.0784 0.0180 0.0464 46dop H27 6219 2.314 1.266 3.475 0.2151 -0.7878 1.4170 46dop H28 6220 2.167 1.205 3.551 1.1106 -0.1185 1.2562 46dop C15 6221 2.126 1.352 3.399 0.2755 -0.3276 -0.5271 46dop H25 6222 2.035 1.390 3.445 0.0576 -1.8941 0.4337 46dop H26 6223 2.182 1.436 3.358 0.2408 -1.6694 -3.5404 46dop C14 6224 2.092 1.255 3.282 0.2006 -0.1568 -0.3955 46dop H23 6225 2.087 1.310 3.187 -1.2425 -0.1371 -0.3277 46dop H24 6226 2.175 1.185 3.275 0.8036 0.4304 0.6441 46dop C13 6227 1.965 1.178 3.316 -1.2599 -0.3884 0.3971 46dop H21 6228 1.985 1.145 3.419 2.5061 1.6463 0.5165 46dop H22 6229 1.878 1.243 3.321 -0.2331 0.9704 2.3656 46dop C12 6230 1.941 1.068 3.220 -0.1584 -0.0489 -0.0242 46dop H19 6231 1.929 1.102 3.117 -1.2475 0.0542 0.1199 46dop H20 6232 2.032 1.009 3.231 0.1013 0.1597 -0.9745 46dop C11 6233 1.821 0.977 3.261 -0.3493 -0.1937 0.2108 46dop H17 6234 1.850 0.934 3.358 -0.0907 0.2510 0.3351 46dop H18 6235 1.724 1.028 3.266 -0.7653 -0.9001 -0.4284 46dop C10 6236 1.802 0.867 3.159 0.0991 0.6040 -0.1169 46dop H16 6237 1.743 0.884 3.069 1.0020 -0.3023 -0.9098 46dop C9 6238 1.856 0.747 3.175 -0.3662 -0.5817 -0.5209 46dop H15 6239 1.917 0.718 3.260 0.3660 -2.6351 -1.6699 46dop C8 6240 1.860 0.635 3.078 0.3332 0.1749 0.2347 46dop H13 6241 1.941 0.568 3.106 0.5409 0.3806 0.1192 46dop H14 6242 1.776 0.566 3.094 0.2727 0.2641 0.2913 46dop C7 6243 1.869 0.658 2.929 -0.2990 0.7488 -0.6448 46dop H11 6244 1.775 0.708 2.903 -0.9852 0.9145 1.8772 46dop H12 6245 1.952 0.725 2.908 0.3316 1.0012 2.2235 46dop C6 6246 1.888 0.521 2.857 0.1432 -0.1446 0.3970 46dop H9 6247 1.968 0.460 2.899 -2.5426 -3.8499 0.6827 46dop H10 6248 1.800 0.459 2.875 0.5950 -2.2621 -3.5235 46dop C5 6249 1.898 0.534 2.700 0.6136 0.2843 0.1664 46dop H7 6250 1.819 0.594 2.654 0.6197 1.7181 1.9428 46dop H8 6251 1.994 0.582 2.680 0.4364 1.2044 1.4271 46dop C4 6252 1.911 0.393 2.639 -0.2382 0.1729 0.6647 46dop H5 6253 1.996 0.331 2.669 -0.9497 -0.7511 0.7803 46dop H6 6254 1.821 0.336 2.660 -1.1246 0.7845 -1.2785 46dop C3 6255 1.917 0.404 2.479 -0.4450 0.3336 0.1165 46dop H3 6256 1.889 0.308 2.436 -2.8576 1.2415 -0.5132 46dop H4 6257 1.844 0.476 2.441 -1.8982 -0.2146 1.7165 46dop C2 6258 2.059 0.438 2.414 0.1593 0.1323 -0.0613 46dop H1 6259 2.095 0.533 2.455 -1.2736 0.1172 1.2935 46dop H2 6260 2.124 0.364 2.461 0.3455 -0.2246 -0.8777 46dop C1 6261 2.059 0.436 2.263 -0.8439 0.0266 -0.6169 46dop O1 6262 1.956 0.449 2.197 -0.6248 0.1531 -0.4150 46dop O7 6263 2.179 0.390 2.214 0.0924 -0.3418 0.7418 46dop C26 6264 2.207 0.392 2.069 0.3514 -0.5032 0.6682 46dop H50 6265 2.309 0.358 2.049 1.0912 1.2606 1.1799 46dop H51 6266 2.138 0.328 2.015 0.8141 0.3803 -1.0334 46dop C25 6267 2.196 0.539 2.011 0.3077 -0.3362 0.2568 46dop C24 6268 2.173 0.562 1.856 -0.1121 -0.3446 0.3362 46dop O4 6269 2.164 0.701 1.822 0.2334 -0.7344 0.0899 46dop P1 6270 2.033 0.796 1.844 -0.1584 0.5039 -0.4106 46dop O2 6271 1.956 0.765 1.964 0.4025 -0.0420 -0.2995 46dop O3 6272 2.081 0.937 1.878 0.4916 -0.7208 -0.0055 46dop O5 6273 1.957 0.785 1.710 -0.2053 -0.4294 0.5819 46dop C23 6274 2.027 0.805 1.587 -0.5983 -0.0251 -0.4433 46dop C19 6275 2.023 0.960 1.548 1.0122 -0.5995 0.2226 46dop N1 6276 2.106 0.978 1.422 0.1355 0.2233 0.1658 46dop C20 6277 2.069 0.877 1.314 -0.3582 -0.3293 -0.4749 46dop H36 6278 2.088 0.774 1.345 -2.8048 -0.8815 -0.6158 46dop H37 6279 2.136 0.890 1.229 -1.0839 -0.3491 -1.0579 46dop H38 6280 1.968 0.888 1.276 -0.0998 0.9885 -0.8129 46dop C21 6281 2.252 0.974 1.423 0.1148 -0.2878 0.4501 46dop H39 6282 2.292 0.891 1.483 1.5638 0.2391 0.2531 46dop H40 6283 2.281 1.067 1.473 -2.4115 1.7691 -1.6797 46dop H41 6284 2.300 0.970 1.325 2.1151 -0.4170 1.3645 46dop C22 6285 2.078 1.116 1.358 0.0458 -0.2654 0.3526 46dop H42 6286 1.972 1.123 1.332 0.2812 -1.3602 -0.9947 46dop H43 6287 2.149 1.146 1.281 -0.4687 1.5349 0.5298 46dop H44 6288 2.102 1.193 1.431 -1.4582 -0.0154 0.6210 46dop H34 6289 1.918 0.980 1.527 1.1577 -0.0111 0.0640 46dop H35 6290 2.064 1.034 1.617 -1.4030 0.8908 0.1515 46dop H45 6291 2.132 0.775 1.595 -0.2877 1.0240 -0.5405 46dop H46 6292 1.982 0.740 1.512 0.6931 2.6152 -3.7515 46dop H47 6293 2.264 0.524 1.808 0.4656 -0.3791 1.4045 46dop H48 6294 2.090 0.503 1.817 1.5527 -2.6148 0.0386 46dop H49 6295 2.118 0.589 2.067 -1.8246 -2.2721 -0.8090 46dop O6 6296 2.327 0.601 2.033 -0.4171 0.4100 0.9189 46dop C27 6297 2.349 0.654 2.156 -0.8752 -0.5858 0.2723 46dop O8 6298 2.262 0.688 2.236 0.3603 0.1354 -0.0287 46dop C28 6299 2.497 0.685 2.169 0.6562 -0.1535 -0.1084 46dop H52 6300 2.498 0.766 2.243 0.7491 -1.3525 1.2319 46dop H53 6301 2.537 0.722 2.074 0.3971 -1.5993 -0.8025 46dop C29 6302 2.582 0.571 2.222 -0.7416 0.1290 0.0257 46dop H54 6303 2.687 0.591 2.245 0.2052 -2.3506 -1.7662 46dop H55 6304 2.593 0.505 2.136 -1.0051 1.2927 -0.9354 46dop C30 6305 2.520 0.487 2.333 -0.5568 -0.4468 0.0483 46dop H56 6306 2.583 0.402 2.361 0.2207 -1.4900 -4.1020 46dop H57 6307 2.435 0.434 2.289 -1.6861 2.1715 -1.1048 46dop C31 6308 2.479 0.568 2.462 0.3070 -0.4248 -0.7759 46dop H58 6309 2.406 0.646 2.442 0.5006 0.1002 0.4355 46dop H59 6310 2.566 0.615 2.510 -0.6304 0.6006 -0.0212 46dop C32 6311 2.414 0.461 2.555 0.2626 0.0016 -0.4756 46dop H60 6312 2.476 0.372 2.573 3.9878 2.4390 -0.2486 46dop H61 6313 2.322 0.428 2.506 -0.7020 1.1897 0.4811 46dop C33 6314 2.380 0.525 2.692 -0.4975 0.6971 -0.1133 46dop H62 6315 2.311 0.610 2.681 0.0184 1.3899 1.6860 46dop H63 6316 2.471 0.565 2.737 0.7079 0.6338 -2.3407 46dop C34 6317 2.312 0.427 2.794 0.1456 0.1384 0.6037 46dop H64 6318 2.234 0.369 2.745 1.3616 -0.9624 -0.1136 46dop H65 6319 2.283 0.484 2.882 0.9420 2.5269 -0.5986 46dop C35 6320 2.408 0.318 2.835 -0.0069 0.3147 0.2898 46dop H66 6321 2.400 0.232 2.769 1.5918 0.1847 0.2422 46dop C36 6322 2.491 0.309 2.937 0.1092 -0.0913 0.0639 46dop H67 6323 2.552 0.220 2.944 -2.1653 -1.8731 -1.0861 46dop C37 6324 2.513 0.416 3.044 -0.0268 0.1043 0.1024 46dop H68 6325 2.459 0.509 3.027 -3.6873 -1.4664 2.0287 46dop H69 6326 2.620 0.438 3.051 0.5201 -2.3734 0.6062 46dop C38 6327 2.473 0.376 3.187 -0.0207 -0.1419 -0.2527 46dop H70 6328 2.367 0.346 3.189 -0.1886 0.4494 -0.3653 46dop H71 6329 2.488 0.462 3.251 -0.3341 -0.6866 0.5789 46dop C39 6330 2.554 0.258 3.241 0.6316 -0.7514 -0.0623 46dop H72 6331 2.659 0.286 3.247 0.1988 1.3066 -1.1494 46dop H73 6332 2.550 0.167 3.182 2.6058 -0.6019 -0.4903 46dop C40 6333 2.519 0.223 3.383 0.0720 -1.0817 -0.1926 46dop H74 6334 2.410 0.211 3.383 0.0129 -0.5422 0.1441 46dop H75 6335 2.547 0.307 3.446 -1.6773 0.1389 -0.9612 46dop C41 6336 2.592 0.097 3.426 0.0385 -0.2332 0.1262 46dop H76 6337 2.698 0.114 3.411 0.6986 -1.3372 2.8485 46dop H77 6338 2.568 0.018 3.354 -0.9795 1.3356 -1.3391 46dop C42 6339 2.573 0.048 3.575 1.3341 -0.2910 -0.2508 46dop H78 6340 2.629 0.108 3.647 0.9060 0.6594 -0.6909 46dop H79 6341 2.606 -0.055 3.590 -1.5060 -1.0069 2.1048 46dop C43 6342 2.431 0.055 3.634 -0.4857 0.8197 -0.0232 46dop H80 6343 2.396 0.158 3.647 1.0586 2.0384 -4.0443 46dop H81 6344 2.457 0.004 3.728 2.1685 -0.5710 -1.4049 46dop C44 6345 2.329 -0.023 3.540 0.5773 -0.3873 -0.5635 46dop H82 6346 2.344 -0.131 3.528 -2.2904 -0.6649 -3.1521 46dop H83 6347 2.333 0.015 3.438 -1.3723 3.6605 0.6266 46dop H84 6348 2.230 0.019 3.559 0.9220 -1.0280 3.7208 47dop C18 6349 4.401 3.333 3.315 0.9027 0.0325 0.7544 47dop H31 6350 4.318 3.269 3.285 -0.4170 0.6324 2.8803 47dop H32 6351 4.409 3.416 3.245 -2.7957 1.2565 1.5157 47dop H33 6352 4.392 3.366 3.419 -0.2904 0.5744 0.5012 47dop C17 6353 4.530 3.255 3.304 0.9632 0.4656 0.2823 47dop H29 6354 4.613 3.319 3.337 1.9519 -0.4772 -0.3054 47dop H30 6355 4.516 3.167 3.366 0.1137 0.6256 0.3272 47dop C16 6356 4.561 3.203 3.160 1.1125 -0.3178 -1.3382 47dop H27 6357 4.481 3.140 3.120 -0.8545 0.6162 0.9037 47dop H28 6358 4.565 3.297 3.106 0.4530 0.0736 -0.7253 47dop C15 6359 4.693 3.124 3.165 -0.9711 0.1746 -0.0159 47dop H25 6360 4.772 3.185 3.210 0.1345 -0.5114 -0.9713 47dop H26 6361 4.672 3.036 3.226 0.7212 -0.1675 0.1087 47dop C14 6362 4.725 3.090 3.021 -1.1239 0.3507 -0.7033 47dop H23 6363 4.640 3.043 2.969 -0.2573 -0.2706 -1.5872 47dop H24 6364 4.755 3.184 2.975 1.6747 0.3493 0.9607 47dop C13 6365 4.843 2.993 3.009 -1.1942 0.1013 -0.1683 47dop H21 6366 4.932 3.044 3.046 -0.3376 -1.9093 0.7254 47dop H22 6367 4.835 2.903 3.070 0.4234 -1.1563 -1.6661 47dop C12 6368 4.862 2.945 2.866 -0.4606 -0.3461 0.3438 47dop H19 6369 4.857 3.033 2.803 0.7703 0.8594 1.8488 47dop H20 6370 4.963 2.902 2.865 -0.3393 -0.1212 -1.4179 47dop C11 6371 4.753 2.839 2.823 0.1397 0.0122 0.7399 47dop H17 6372 4.761 2.748 2.883 -1.6267 -1.8196 -1.6503 47dop H18 6373 4.648 2.870 2.828 -1.0111 -2.9006 -2.2955 47dop C10 6374 4.778 2.794 2.681 0.4401 0.3598 0.4922 47dop H16 6375 4.781 2.685 2.678 -2.0604 0.1820 1.5193 47dop C9 6376 4.781 2.859 2.563 -0.4563 0.0875 0.4565 47dop H15 6377 4.791 2.796 2.475 -1.0114 0.7644 -0.1022 47dop C8 6378 4.761 3.002 2.537 -0.9234 0.3048 0.2391 47dop H13 6379 4.727 3.052 2.628 0.2582 0.4253 0.6326 47dop H14 6380 4.857 3.049 2.514 -1.2147 0.2352 -1.2316 47dop C7 6381 4.659 3.032 2.424 0.1295 0.3313 -0.7077 47dop H11 6382 4.594 2.944 2.413 0.2120 0.5401 -3.5831 47dop H12 6383 4.597 3.120 2.444 -0.8252 -0.5234 0.2475 47dop C6 6384 4.728 3.052 2.286 0.5283 -0.5223 0.3624 47dop H9 6385 4.799 3.135 2.295 -0.5221 0.2440 2.0468 47dop H10 6386 4.790 2.965 2.263 0.8442 -0.6329 1.5854 47dop C5 6387 4.627 3.074 2.167 -0.6375 -0.1580 0.2792 47dop H7 6388 4.679 3.078 2.072 0.6328 1.8697 0.9983 47dop H8 6389 4.559 2.988 2.171 0.6649 -1.1808 1.9399 47dop C4 6390 4.551 3.207 2.185 0.2825 0.2946 -0.4148 47dop H5 6391 4.458 3.182 2.237 0.0017 0.1374 -0.9860 47dop H6 6392 4.612 3.271 2.249 -0.2887 2.4805 -1.9107 47dop C3 6393 4.523 3.276 2.051 -0.5553 0.4398 -0.2954 47dop H3 6394 4.615 3.302 1.997 -0.1190 -1.7512 -0.6922 47dop H4 6395 4.460 3.210 1.992 -2.8491 1.9381 0.3344 47dop C2 6396 4.449 3.406 2.069 0.2098 0.1842 0.5062 47dop H1 6397 4.406 3.400 2.169 0.1206 -2.1734 0.3880 47dop H2 6398 4.519 3.489 2.064 -1.0362 1.2132 -1.0637 47dop C1 6399 4.341 3.420 1.947 -1.2572 -0.2667 0.0992 47dop O1 6400 4.369 3.379 1.835 0.2394 -0.0530 0.3672 47dop O7 6401 4.248 3.510 1.972 -0.0412 -0.3600 -0.7542 47dop C26 6402 4.161 3.561 1.859 -0.3831 -0.2364 0.7387 47dop H50 6403 4.122 3.658 1.892 0.2229 0.6478 -1.0382 47dop H51 6404 4.222 3.569 1.769 -0.0641 2.4745 1.1207 47dop C25 6405 4.060 3.454 1.829 -0.2952 -0.5754 -0.8862 47dop C24 6406 3.972 3.471 1.698 -0.2182 0.1570 0.0693 47dop O4 6407 3.868 3.573 1.715 -0.2276 -0.2528 -0.3334 47dop P1 6408 3.750 3.580 1.609 -0.1748 0.2495 0.1596 47dop O2 6409 3.681 3.454 1.588 -0.3680 -0.1886 -0.7484 47dop O3 6410 3.643 3.681 1.617 -0.2422 -0.1138 -0.0455 47dop O5 6411 3.843 3.619 1.480 -0.1546 0.4561 -0.2647 47dop C23 6412 3.802 3.582 1.350 0.5919 -0.0114 -0.0077 47dop C19 6413 3.889 3.663 1.247 -0.0479 -0.5187 0.4057 47dop N1 6414 3.867 3.815 1.242 -0.4127 -0.3047 -0.1841 47dop C20 6415 3.965 3.868 1.143 -0.3546 -0.6282 1.5749 47dop H36 6416 3.950 3.976 1.134 -1.2475 -0.7215 1.9089 47dop H37 6417 3.944 3.824 1.046 -1.9755 1.4560 0.8980 47dop H38 6418 4.064 3.851 1.187 0.1667 1.2630 1.2334 47dop C21 6419 3.906 3.881 1.371 0.6427 -0.3327 0.9413 47dop H39 6420 3.911 3.987 1.345 0.0011 -0.5727 -0.1870 47dop H40 6421 4.006 3.846 1.394 1.5438 -0.4655 -2.6785 47dop H41 6422 3.832 3.860 1.449 0.1426 -0.8841 0.3375 47dop C22 6423 3.723 3.849 1.198 -0.4545 0.3717 -0.4090 47dop H42 6424 3.707 3.957 1.199 0.3726 0.5289 1.8936 47dop H43 6425 3.657 3.818 1.279 0.1966 1.4180 0.5604 47dop H44 6426 3.699 3.795 1.107 0.0422 0.0647 -0.3596 47dop H34 6427 3.996 3.648 1.258 -0.1513 -2.1292 -0.5518 47dop H35 6428 3.861 3.627 1.148 1.0008 0.7710 -0.3991 47dop H45 6429 3.817 3.474 1.338 -1.8958 -0.1317 -3.3547 47dop H46 6430 3.695 3.601 1.338 0.6001 0.7855 1.0114 47dop H47 6431 4.035 3.501 1.614 -0.2370 0.9068 0.3089 47dop H48 6432 3.929 3.376 1.666 0.0690 0.3916 -1.0737 47dop H49 6433 4.118 3.362 1.817 0.9196 -0.1006 0.9620 47dop O6 6434 3.973 3.443 1.950 0.1476 0.1303 -0.4224 47dop C27 6435 3.886 3.340 1.954 0.4371 -0.2246 -0.1017 47dop O8 6436 3.880 3.239 1.884 -0.6967 0.3568 0.5968 47dop C28 6437 3.792 3.359 2.069 -0.3805 -0.6343 -0.5957 47dop H52 6438 3.844 3.406 2.153 0.2739 -2.9399 0.3808 47dop H53 6439 3.758 3.267 2.117 -0.4472 -0.7063 -0.7842 47dop C29 6440 3.672 3.453 2.034 -0.5379 -0.1010 -0.3932 47dop H54 6441 3.630 3.442 1.934 -0.6598 2.8496 -0.7523 47dop H55 6442 3.708 3.556 2.032 1.9286 -0.8248 1.4138 47dop C30 6443 3.549 3.440 2.124 -0.1782 0.8714 -1.1747 47dop H56 6444 3.577 3.465 2.227 2.1986 0.8752 -1.7538 47dop H57 6445 3.524 3.335 2.136 0.8066 0.8197 0.8404 47dop C31 6446 3.427 3.524 2.076 -0.3288 0.4283 -0.1085 47dop H58 6447 3.399 3.504 1.972 1.7706 -1.1330 -0.4184 47dop H59 6448 3.441 3.632 2.068 1.3570 0.3616 1.4182 47dop C32 6449 3.304 3.513 2.161 0.2563 -0.2601 0.1069 47dop H60 6450 3.227 3.582 2.126 0.0831 0.7049 2.2398 47dop H61 6451 3.317 3.547 2.264 -1.0774 -0.0098 0.2114 47dop C33 6452 3.246 3.370 2.154 -0.7093 0.2421 -0.0879 47dop H62 6453 3.305 3.306 2.221 1.2056 1.7370 -0.2698 47dop H63 6454 3.251 3.327 2.054 -2.5088 -0.2482 -0.0006 47dop C34 6455 3.101 3.354 2.197 0.2003 -0.2915 -0.4946 47dop H64 6456 3.068 3.254 2.169 -2.3837 0.6260 -0.9900 47dop H65 6457 3.039 3.424 2.141 -1.7098 -0.3171 1.4529 47dop C35 6458 3.082 3.377 2.350 0.5124 -1.1600 -0.7262 47dop H66 6459 3.057 3.480 2.373 -1.3741 -1.3386 -1.7713 47dop C36 6460 3.078 3.285 2.444 0.4122 0.3457 -0.1844 47dop H67 6461 3.053 3.303 2.548 -0.0309 1.3914 -0.4473 47dop C37 6462 3.098 3.142 2.421 0.0527 0.5208 0.2903 47dop H68 6463 3.125 3.102 2.519 -0.4833 0.4034 0.3937 47dop H69 6464 3.192 3.133 2.366 -0.3067 0.3630 -0.3078 47dop C38 6465 2.984 3.072 2.356 -0.4944 -0.1732 0.3426 47dop H70 6466 2.920 3.144 2.304 1.1058 1.7831 0.9453 47dop H71 6467 2.911 3.044 2.432 0.1081 0.0511 1.0160 47dop C39 6468 3.027 2.947 2.272 -0.2861 0.0151 0.0432 47dop H72 6469 3.047 2.863 2.340 -1.1684 -0.7519 -0.6154 47dop H73 6470 3.128 2.961 2.233 -0.8154 -0.7715 -1.7060 47dop C40 6471 2.923 2.912 2.162 -0.5325 -0.0471 0.2378 47dop H74 6472 2.900 2.995 2.094 -0.7397 0.0149 0.3823 47dop H75 6473 2.830 2.887 2.214 0.3947 0.8224 2.4658 47dop C41 6474 2.962 2.794 2.080 -0.2333 0.1438 -0.5060 47dop H76 6475 3.008 2.716 2.141 1.5345 0.1830 -1.7319 47dop H77 6476 3.041 2.825 2.011 -0.4045 0.0560 -0.7447 47dop C42 6477 2.847 2.720 2.003 -0.1290 0.3672 0.2131 47dop H78 6478 2.815 2.769 1.911 0.4349 -1.5486 -1.0597 47dop H79 6479 2.760 2.719 2.068 1.1389 -0.7772 1.9823 47dop C43 6480 2.890 2.578 1.962 -0.0381 0.5937 -0.6763 47dop H80 6481 2.915 2.523 2.053 -2.0866 1.2704 0.3740 47dop H81 6482 2.977 2.592 1.898 1.7538 -1.6429 1.0884 47dop C44 6483 2.783 2.496 1.884 0.7780 -0.4661 -0.7551 47dop H82 6484 2.751 2.546 1.793 1.8886 0.9550 -0.4057 47dop H83 6485 2.693 2.485 1.946 -0.1904 0.8726 -1.8618 47dop H84 6486 2.814 2.394 1.862 -1.4265 -0.8757 -2.2284 48dop C18 6487 4.582 1.349 3.599 -0.1729 -0.5356 0.0610 48dop H31 6488 4.579 1.242 3.618 1.5528 -0.8407 -1.1857 48dop H32 6489 4.505 1.403 3.656 -0.9723 1.1761 -2.4872 48dop H33 6490 4.680 1.392 3.619 -0.2120 1.2358 -2.9519 48dop C17 6491 4.556 1.373 3.445 -0.1440 -0.4783 -0.7037 48dop H29 6492 4.581 1.473 3.409 -1.3430 -0.6659 -2.1744 48dop H30 6493 4.628 1.311 3.391 0.0739 -3.2158 2.4006 48dop C16 6494 4.412 1.342 3.396 -0.3080 0.3507 0.6329 48dop H27 6495 4.406 1.235 3.412 2.5949 -0.2011 -1.2188 48dop H28 6496 4.337 1.405 3.445 -0.3283 0.5051 0.4028 48dop C15 6497 4.410 1.371 3.241 0.6926 -0.5701 -0.2596 48dop H25 6498 4.451 1.470 3.217 -0.0236 -0.2592 -0.2093 48dop H26 6499 4.475 1.297 3.193 2.1729 -0.8435 2.0255 48dop C14 6500 4.273 1.359 3.180 0.7539 0.3701 0.6165 48dop H23 6501 4.239 1.260 3.212 0.9089 0.5884 1.4769 48dop H24 6502 4.213 1.443 3.218 0.9437 0.8218 -0.0662 48dop C13 6503 4.278 1.357 3.027 0.3920 0.2663 0.2549 48dop H21 6504 4.322 1.452 2.998 0.4003 0.8270 1.9807 48dop H22 6505 4.352 1.282 2.996 0.1500 0.3562 -0.5710 48dop C12 6506 4.142 1.337 2.952 -0.3889 -0.2628 1.3758 48dop H19 6507 4.115 1.233 2.970 1.5543 -1.1878 -0.6381 48dop H20 6508 4.066 1.401 2.998 -0.0868 0.1647 1.2872 48dop C11 6509 4.147 1.357 2.796 -0.2341 0.5757 0.7129 48dop H17 6510 4.185 1.455 2.766 0.4966 0.2061 0.4119 48dop H18 6511 4.216 1.285 2.751 -0.3698 0.0922 1.2692 48dop C10 6512 4.008 1.333 2.736 -0.3257 -0.1105 -0.5455 48dop H16 6513 3.924 1.377 2.790 -0.0672 -0.7619 0.4116 48dop C9 6514 3.971 1.253 2.636 -0.2867 0.7694 0.9308 48dop H15 6515 3.871 1.264 2.595 0.2631 -2.2581 -1.5980 48dop C8 6516 4.066 1.194 2.541 -0.8900 0.0828 0.3369 48dop H13 6517 4.148 1.147 2.596 -1.0459 -0.0903 0.4207 48dop H14 6518 4.018 1.111 2.488 1.4389 -1.3032 0.2489 48dop C7 6519 4.120 1.302 2.440 0.2007 -0.0992 0.1622 48dop H11 6520 4.031 1.358 2.411 1.0934 0.6461 -1.2399 48dop H12 6521 4.190 1.374 2.482 0.4232 0.0356 -0.4295 48dop C6 6522 4.196 1.243 2.319 0.4117 0.5826 -0.5629 48dop H9 6523 4.286 1.196 2.360 -0.6058 -0.7493 0.2326 48dop H10 6524 4.135 1.166 2.271 -0.4835 0.7382 0.2867 48dop C5 6525 4.223 1.363 2.224 -0.2344 0.2993 0.7527 48dop H7 6526 4.134 1.399 2.172 0.8094 0.8404 -0.7164 48dop H8 6527 4.275 1.442 2.278 0.7083 1.2167 -1.4045 48dop C4 6528 4.313 1.315 2.100 -0.1385 -0.1779 -0.3732 48dop H5 6529 4.393 1.250 2.137 0.2818 0.2308 -0.5556 48dop H6 6530 4.258 1.253 2.028 -1.0138 0.6527 -0.4429 48dop C3 6531 4.371 1.429 2.023 -0.2012 -0.9382 0.0384 48dop H3 6532 4.292 1.477 1.965 0.5977 -0.2638 -0.5152 48dop H4 6533 4.403 1.508 2.092 -0.9022 -2.1049 1.7735 48dop C2 6534 4.484 1.393 1.929 -0.1976 0.0876 0.0315 48dop H1 6535 4.572 1.369 1.988 0.5341 -3.0728 -2.0610 48dop H2 6536 4.447 1.297 1.892 0.2425 -1.0234 2.3237 48dop C1 6537 4.507 1.496 1.821 -0.5143 0.0454 -0.8388 48dop O1 6538 4.428 1.523 1.735 0.0010 -0.0710 0.4513 48dop O7 6539 4.635 1.551 1.844 0.2213 0.0363 -0.5566 48dop C26 6540 4.657 1.675 1.773 0.1464 -0.1912 -0.3246 48dop H50 6541 4.763 1.690 1.795 0.1454 -1.6843 0.8948 48dop H51 6542 4.647 1.644 1.669 2.8272 -1.3704 -0.3125 48dop C25 6543 4.573 1.797 1.827 0.5541 0.4575 0.7827 48dop C24 6544 4.575 1.898 1.705 0.4356 -0.4576 -0.3478 48dop O4 6545 4.494 2.012 1.734 0.3877 0.2251 0.0685 48dop P1 6546 4.456 2.100 1.609 0.0989 0.1998 0.0947 48dop O2 6547 4.565 2.124 1.509 0.2148 -0.3721 0.2725 48dop O3 6548 4.338 2.051 1.535 0.2835 -0.1663 0.2087 48dop O5 6549 4.402 2.239 1.669 0.2036 0.3828 -0.6446 48dop C23 6550 4.332 2.328 1.582 0.0167 -0.4071 0.4709 48dop C19 6551 4.311 2.445 1.682 -0.3119 -0.8550 0.4256 48dop N1 6552 4.204 2.537 1.642 0.0484 -0.1394 0.1363 48dop C20 6553 4.200 2.654 1.731 -0.2222 -0.1068 0.0553 48dop H36 6554 4.132 2.726 1.686 -0.3610 -0.3545 -0.1221 48dop H37 6555 4.305 2.686 1.737 -0.7496 2.0536 -1.0877 48dop H38 6556 4.159 2.618 1.825 0.1261 1.5420 0.8852 48dop C21 6557 4.073 2.469 1.646 0.1223 0.5070 -0.4208 48dop H39 6558 4.040 2.469 1.750 -1.0045 4.5750 -0.6042 48dop H40 6559 4.003 2.532 1.590 -1.3902 0.2558 1.1177 48dop H41 6560 4.070 2.371 1.598 -1.4880 1.2469 -1.9366 48dop C22 6561 4.223 2.595 1.500 0.0393 -0.5940 -0.7036 48dop H42 6562 4.130 2.643 1.470 1.0633 1.3692 -0.9153 48dop H43 6563 4.254 2.512 1.436 -0.7288 -0.6416 -1.0188 48dop H44 6564 4.306 2.666 1.505 1.0502 -1.5569 -2.7795 48dop H34 6565 4.286 2.402 1.779 2.3069 -0.6554 1.2650 48dop H35 6566 4.396 2.512 1.695 -1.8520 1.1702 0.4684 48dop H45 6567 4.389 2.364 1.496 0.4292 0.0458 0.9226 48dop H46 6568 4.239 2.283 1.549 0.9043 -0.9211 -1.4853 48dop H47 6569 4.675 1.936 1.685 0.3591 0.4254 0.8618 48dop H48 6570 4.535 1.850 1.615 0.4699 0.4200 -0.8413 48dop H49 6571 4.467 1.775 1.837 0.3722 0.0966 -1.4570 48dop O6 6572 4.633 1.854 1.949 0.0000 0.4046 -0.1197 48dop C27 6573 4.760 1.902 1.967 0.9069 -0.6407 0.2665 48dop O8 6574 4.830 1.903 1.876 -0.3786 -0.6928 0.5592 48dop C28 6575 4.788 1.938 2.110 -0.1833 -0.0269 0.1494 48dop H52 6576 4.788 1.847 2.170 -3.5233 -0.2162 0.0328 48dop H53 6577 4.703 2.000 2.139 -0.0827 0.6644 -0.9707 48dop C29 6578 4.917 2.021 2.125 -0.4654 -0.3870 0.1364 48dop H54 6579 4.889 2.125 2.110 -0.3593 -0.3954 -0.1239 48dop H55 6580 4.990 2.002 2.046 0.4745 1.1730 0.5800 48dop C30 6581 4.982 2.015 2.260 -0.2673 -0.0453 -0.1352 48dop H56 6582 5.022 1.917 2.288 0.4561 0.4020 0.4518 48dop H57 6583 4.913 2.036 2.341 -0.6945 -0.4776 -0.3805 48dop C31 6584 5.090 2.118 2.266 -0.4265 -0.2193 0.1063 48dop H58 6585 5.057 2.217 2.233 1.1280 0.2964 0.0232 48dop H59 6586 5.175 2.085 2.206 1.3978 -0.1607 2.4879 48dop C32 6587 5.146 2.136 2.408 0.7308 -0.0761 0.1947 48dop H60 6588 5.065 2.137 2.482 0.7792 -0.6433 0.2639 48dop H61 6589 5.210 2.224 2.418 -0.3428 0.9905 -1.6801 48dop C33 6590 5.227 2.012 2.456 0.5357 -0.1528 0.0215 48dop H62 6591 5.301 1.975 2.384 0.9134 0.2342 0.2062 48dop H63 6592 5.154 1.934 2.478 0.2837 -0.3759 -1.4868 48dop C34 6593 5.302 2.031 2.585 -0.5729 -0.3270 -0.2723 48dop H64 6594 5.234 2.070 2.661 0.3915 1.3371 -0.2158 48dop H65 6595 5.378 2.109 2.581 -1.0264 0.1309 0.0252 48dop C35 6596 5.341 1.906 2.651 0.1502 -0.7483 0.1315 48dop H66 6597 5.262 1.877 2.719 -0.7224 1.0599 -0.0566 48dop C36 6598 5.449 1.834 2.643 0.0591 -0.0309 -0.1292 48dop H67 6599 5.449 1.745 2.705 0.5732 -0.3619 -0.6055 48dop C37 6600 5.566 1.871 2.556 0.2263 0.8627 0.5991 48dop H68 6601 5.538 1.908 2.457 1.8516 1.7259 0.4209 48dop H69 6602 5.621 1.779 2.535 0.8163 1.1888 0.7219 48dop C38 6603 5.656 1.974 2.624 -1.0102 -0.2741 1.2861 48dop H70 6604 5.615 2.074 2.634 1.4985 1.0068 -0.2270 48dop H71 6605 5.736 1.983 2.550 -2.5625 1.0266 -0.3244 48dop C39 6606 5.721 1.925 2.753 -0.1228 0.1641 -0.2980 48dop H72 6607 5.745 1.819 2.759 1.9732 0.5182 -1.4825 48dop H73 6608 5.648 1.934 2.834 0.4923 0.2793 0.2590 48dop C40 6609 5.845 2.008 2.779 -0.6950 0.6801 0.0734 48dop H74 6610 5.825 2.114 2.771 0.1857 0.7505 -1.6810 48dop H75 6611 5.916 1.991 2.697 0.7625 -0.5333 1.5140 48dop C41 6612 5.919 1.973 2.912 0.2973 0.2733 0.6356 48dop H76 6613 5.949 1.872 2.883 -0.9837 0.4035 -1.3579 48dop H77 6614 5.841 1.974 2.989 -2.0616 -3.7819 -1.3250 48dop C42 6615 6.037 2.068 2.942 -0.1550 0.3049 0.5732 48dop H78 6616 6.012 2.171 2.913 -2.1877 -0.8446 -2.2631 48dop H79 6617 6.121 2.048 2.875 0.7229 0.7842 1.5122 48dop C43 6618 6.088 2.068 3.085 -0.1085 0.2804 0.8056 48dop H80 6619 6.145 1.975 3.096 0.4301 0.1397 -2.3850 48dop H81 6620 6.003 2.070 3.153 1.0040 -0.5021 2.2870 48dop C44 6621 6.179 2.190 3.112 -0.5379 0.0777 0.0508 48dop H82 6622 6.259 2.209 3.040 -0.6123 0.6577 0.1148 48dop H83 6623 6.221 2.176 3.212 2.3196 -0.9748 -1.1791 48dop H84 6624 6.116 2.279 3.118 0.1988 0.5482 1.0704 49dop C18 6625 4.710 1.858 3.487 -0.4299 0.4223 -0.3042 49dop H31 6626 4.622 1.894 3.433 -1.2529 -1.1852 -0.1136 49dop H32 6627 4.720 1.917 3.578 1.1444 1.0786 -0.8745 49dop H33 6628 4.699 1.752 3.512 -0.0393 0.7644 1.4209 49dop C17 6629 4.829 1.885 3.399 -1.2679 -0.5377 0.7746 49dop H29 6630 4.835 1.992 3.381 0.5171 -1.1899 -4.0714 49dop H30 6631 4.918 1.856 3.455 0.4089 -0.2440 -1.6003 49dop C16 6632 4.830 1.812 3.263 0.0646 0.3260 -0.1370 49dop H27 6633 4.842 1.704 3.275 1.7428 0.5358 0.3176 49dop H28 6634 4.746 1.838 3.198 0.5598 3.6951 0.3755 49dop C15 6635 4.953 1.865 3.175 -0.1967 0.4888 0.1354 49dop H25 6636 5.045 1.866 3.233 0.5548 1.4490 -1.0160 49dop H26 6637 4.975 1.789 3.099 0.9549 -2.1026 2.8827 49dop C14 6638 4.923 2.009 3.114 0.3142 -0.1216 0.3383 49dop H23 6639 4.952 2.076 3.195 -0.6692 0.3454 0.3312 49dop H24 6640 4.987 2.031 3.028 -2.0521 -0.9865 -1.7836 49dop C13 6641 4.784 2.036 3.056 -0.2284 -0.9881 -0.4733 49dop H21 6642 4.758 1.955 2.988 -3.7472 -1.2122 0.9056 49dop H22 6643 4.702 2.037 3.128 -1.7707 -1.9742 -2.1247 49dop C12 6644 4.785 2.179 2.999 -0.1161 -0.2036 0.2264 49dop H19 6645 4.813 2.243 3.083 -0.9806 1.5048 -0.7346 49dop H20 6646 4.854 2.188 2.914 -1.2636 -0.8738 -0.8183 49dop C11 6647 4.646 2.221 2.954 0.2546 0.4385 0.8436 49dop H17 6648 4.618 2.167 2.863 -0.7584 0.9676 0.8221 49dop H18 6649 4.581 2.195 3.038 0.6516 2.1619 1.7401 49dop C10 6650 4.636 2.371 2.940 0.8965 0.9761 0.6324 49dop H16 6651 4.678 2.418 3.028 -2.0006 -0.7792 3.1562 49dop C9 6652 4.584 2.443 2.834 -0.3154 0.1764 -0.3778 49dop H15 6653 4.577 2.552 2.842 -1.9457 0.2731 -2.3295 49dop C8 6654 4.527 2.394 2.707 0.3657 0.3361 0.2917 49dop H13 6655 4.492 2.290 2.715 0.0746 0.4061 -0.0297 49dop H14 6656 4.437 2.452 2.685 -0.3390 -0.5194 0.8538 49dop C7 6657 4.622 2.423 2.590 -1.0579 -0.1315 -0.4114 49dop H11 6658 4.635 2.530 2.572 -2.0108 0.1079 0.2513 49dop H12 6659 4.716 2.373 2.612 -0.9289 1.3545 2.9011 49dop C6 6660 4.554 2.360 2.462 -0.4609 0.1888 -0.1956 49dop H9 6661 4.535 2.253 2.467 0.5226 0.0559 1.1681 49dop H10 6662 4.460 2.412 2.445 -0.7253 -0.8851 -2.4732 49dop C5 6663 4.636 2.386 2.334 0.0999 0.3279 0.0554 49dop H7 6664 4.642 2.494 2.316 -0.9365 0.3386 -0.2649 49dop H8 6665 4.737 2.347 2.345 -0.2403 -0.5575 0.0944 49dop C4 6666 4.581 2.325 2.200 0.0319 0.3802 0.3065 49dop H5 6667 4.569 2.220 2.226 0.9139 -0.7422 -3.2729 49dop H6 6668 4.482 2.357 2.169 0.4296 0.6362 -0.7230 49dop C3 6669 4.682 2.348 2.086 -0.5951 -0.0257 -0.4460 49dop H3 6670 4.703 2.453 2.062 -0.7894 -0.2487 -1.6508 49dop H4 6671 4.778 2.306 2.117 -0.4413 1.2707 0.9923 49dop C2 6672 4.625 2.295 1.950 -0.0088 -0.8384 -0.0551 49dop H1 6673 4.613 2.187 1.954 -1.2922 -0.6772 1.8058 49dop H2 6674 4.524 2.334 1.933 0.1228 -0.4467 0.0612 49dop C1 6675 4.718 2.334 1.844 -0.3698 -0.1627 0.0894 49dop O1 6676 4.684 2.380 1.743 0.0899 -0.0087 0.2235 49dop O7 6677 4.854 2.317 1.867 -0.4644 -0.2525 0.1557 49dop C26 6678 4.946 2.368 1.761 -0.3655 0.0625 0.5560 49dop H50 6679 4.923 2.324 1.664 -1.8818 -0.9565 1.3264 49dop H51 6680 4.952 2.477 1.758 1.7788 -0.0335 -1.0800 49dop C25 6681 5.086 2.312 1.791 0.0012 -0.0118 -0.0249 49dop C24 6682 5.076 2.158 1.801 0.2480 -0.0246 0.5701 49dop O4 6683 5.208 2.098 1.828 0.4516 -0.0626 0.0479 49dop P1 6684 5.303 2.065 1.706 0.2155 0.0309 -0.0327 49dop O2 6685 5.221 2.014 1.595 -0.2804 0.2186 0.2680 49dop O3 6686 5.375 2.177 1.646 0.3028 0.1962 0.3963 49dop O5 6687 5.413 1.960 1.765 0.0589 0.1435 0.4848 49dop C23 6688 5.439 1.841 1.694 0.1338 -0.9478 -0.4018 49dop C19 6689 5.565 1.771 1.748 -0.3371 -0.1909 0.1705 49dop N1 6690 5.607 1.632 1.699 0.1597 0.3466 -0.4773 49dop C20 6691 5.606 1.624 1.546 0.8087 0.1900 -0.4818 49dop H36 6692 5.643 1.526 1.514 -2.0213 -1.3573 0.6359 49dop H37 6693 5.677 1.693 1.502 -0.6156 2.0460 0.0163 49dop H38 6694 5.505 1.630 1.506 0.9990 -1.7136 -1.3698 49dop C21 6695 5.503 1.533 1.750 0.0529 -0.3212 -0.0771 49dop H39 6696 5.415 1.526 1.686 0.2856 -1.3478 -0.3005 49dop H40 6697 5.474 1.565 1.850 -0.1764 -1.7381 0.3401 49dop H41 6698 5.554 1.438 1.767 2.2473 0.8425 0.2912 49dop C22 6699 5.747 1.594 1.755 0.1600 -0.4950 0.1799 49dop H42 6700 5.790 1.501 1.715 -1.2109 -1.2328 0.3533 49dop H43 6701 5.735 1.570 1.861 -3.7448 -0.1565 -0.0286 49dop H44 6702 5.812 1.681 1.750 -0.9873 0.3461 -0.4606 49dop H34 6703 5.654 1.830 1.724 -0.6299 0.2892 0.2535 49dop H35 6704 5.553 1.761 1.856 -1.3094 -0.7643 0.0215 49dop H45 6705 5.350 1.777 1.686 0.4454 -1.1588 -2.6443 49dop H46 6706 5.452 1.868 1.589 0.3440 0.7364 0.0320 49dop H47 6707 5.009 2.130 1.882 -0.7343 1.7471 0.4237 49dop H48 6708 5.030 2.121 1.709 -1.0338 0.6374 0.9255 49dop H49 6709 5.146 2.336 1.703 0.7360 1.6475 0.8849 49dop O6 6710 5.133 2.359 1.917 -0.1755 -0.4321 0.4383 49dop C27 6711 5.262 2.391 1.919 -0.2697 -0.3215 0.4353 49dop O8 6712 5.332 2.402 1.816 0.0434 1.0115 -0.2325 49dop C28 6713 5.310 2.452 2.052 -0.3757 0.7045 0.2677 49dop H52 6714 5.236 2.514 2.102 -0.3133 1.9898 -1.1565 49dop H53 6715 5.381 2.528 2.018 0.8073 0.0756 1.2369 49dop C29 6716 5.377 2.343 2.141 -0.2985 -0.3835 -0.1366 49dop H54 6717 5.299 2.283 2.188 -2.1024 0.8127 -1.4797 49dop H55 6718 5.422 2.389 2.229 -0.1318 0.0118 -0.4246 49dop C30 6719 5.485 2.250 2.073 0.2115 0.0678 0.1373 49dop H56 6720 5.577 2.306 2.053 -0.1385 0.6194 0.0603 49dop H57 6721 5.460 2.203 1.978 0.7689 0.4150 -0.1920 49dop C31 6722 5.516 2.139 2.168 0.8314 0.5606 0.2791 49dop H58 6723 5.426 2.078 2.167 0.0789 1.6423 -0.2828 49dop H59 6724 5.535 2.163 2.273 -1.3778 -2.1684 1.4317 49dop C32 6725 5.630 2.049 2.109 0.6413 -0.0339 0.0803 49dop H60 6726 5.715 2.112 2.085 -0.2689 1.0998 -0.2270 49dop H61 6727 5.594 1.994 2.021 -2.2428 -0.0069 1.1154 49dop C33 6728 5.654 1.940 2.213 -0.4494 -0.5788 0.4774 49dop H62 6729 5.558 1.901 2.247 -0.4926 -0.1089 0.9022 49dop H63 6730 5.704 1.979 2.302 -0.1006 2.2846 -0.8369 49dop C34 6731 5.745 1.827 2.166 0.3476 1.0789 0.1398 49dop H64 6732 5.843 1.856 2.127 0.2074 2.0518 0.4784 49dop H65 6733 5.687 1.778 2.088 3.5748 -2.1533 -0.4759 49dop C35 6734 5.768 1.728 2.280 0.7861 0.0810 0.2449 49dop H66 6735 5.694 1.648 2.279 -1.5461 2.1015 0.6671 49dop C36 6736 5.857 1.732 2.374 0.1001 0.7269 -0.0788 49dop H67 6737 5.847 1.658 2.453 -0.9429 1.6189 0.6630 49dop C37 6738 5.961 1.839 2.402 -0.5991 0.2853 1.0906 49dop H68 6739 6.002 1.829 2.503 2.4679 -0.3606 -0.1072 49dop H69 6740 5.915 1.937 2.391 -0.1514 0.3016 -1.1932 49dop C38 6741 6.084 1.849 2.308 0.1411 0.0315 -1.0707 49dop H70 6742 6.060 1.871 2.204 -0.1841 -0.9197 -1.2145 49dop H71 6743 6.139 1.754 2.305 -0.8163 -0.6908 1.5963 49dop C39 6744 6.174 1.961 2.362 -0.5867 -0.1510 -0.2055 49dop H72 6745 6.204 1.943 2.465 1.1907 0.2415 -0.6214 49dop H73 6746 6.125 2.059 2.353 1.5216 0.9336 -0.4350 49dop C40 6747 6.308 1.971 2.294 0.2928 -1.1395 0.2012 49dop H74 6748 6.301 1.936 2.191 -0.4520 -2.2602 0.6096 49dop H75 6749 6.376 1.896 2.336 -0.2618 -2.0169 -0.4394 49dop C41 6750 6.374 2.115 2.300 -0.1893 0.1791 -0.4014 49dop H76 6751 6.479 2.100 2.274 0.8693 -0.0387 3.3989 49dop H77 6752 6.368 2.159 2.400 -3.5541 0.3392 -0.5548 49dop C42 6753 6.308 2.206 2.196 -0.7191 0.4671 -0.4339 49dop H78 6754 6.208 2.233 2.231 0.1731 2.2453 0.8943 49dop H79 6755 6.300 2.157 2.099 0.7432 1.0880 -0.9059 49dop C43 6756 6.383 2.344 2.181 -0.4711 -1.2432 -0.0955 49dop H80 6757 6.328 2.402 2.106 2.2838 -0.6430 -1.8004 49dop H81 6758 6.479 2.321 2.135 -0.8819 -0.2035 -1.5403 49dop C44 6759 6.409 2.428 2.310 -0.2284 -0.8173 -0.2197 49dop H82 6760 6.318 2.463 2.359 0.0725 2.1966 -1.5857 49dop H83 6761 6.464 2.520 2.289 0.8233 -0.8892 1.9271 49dop H84 6762 6.467 2.366 2.379 0.2484 -0.2524 -0.1080 50dop C18 6763 0.429 0.250 3.171 -0.0603 -0.9009 0.3213 50dop H31 6764 0.396 0.300 3.080 0.8747 -0.2357 0.3389 50dop H32 6765 0.379 0.306 3.250 1.7482 1.5161 -0.1616 50dop H33 6766 0.394 0.146 3.173 -0.1128 -0.8773 0.5052 50dop C17 6767 0.582 0.253 3.177 -0.1293 0.2804 -0.2038 50dop H29 6768 0.624 0.258 3.278 1.5156 0.7064 -0.8736 50dop H30 6769 0.613 0.155 3.140 -1.4516 -0.4808 0.6381 50dop C16 6770 0.642 0.365 3.097 -0.4195 0.0037 -0.3830 50dop H27 6771 0.594 0.461 3.114 0.0962 0.2934 -0.5370 50dop H28 6772 0.742 0.377 3.141 -0.8897 1.3189 0.3706 50dop C15 6773 0.652 0.324 2.946 0.2836 0.5769 -0.7931 50dop H25 6774 0.667 0.217 2.931 1.2565 0.4656 0.8142 50dop H26 6775 0.555 0.335 2.896 0.3228 -0.7105 -1.1835 50dop C14 6776 0.762 0.411 2.872 0.1820 0.1993 -0.3386 50dop H23 6777 0.855 0.412 2.929 -1.6286 1.4995 2.8747 50dop H24 6778 0.775 0.371 2.771 -0.0751 2.3775 -1.3042 50dop C13 6779 0.705 0.550 2.857 0.2806 -0.0460 -0.1552 50dop H21 6780 0.613 0.551 2.798 0.6701 0.8391 -0.7699 50dop H22 6781 0.674 0.597 2.951 -2.1858 1.3277 -1.5647 50dop C12 6782 0.797 0.648 2.784 0.0928 0.1896 -0.1538 50dop H19 6783 0.889 0.650 2.843 0.4730 1.2171 -0.7719 50dop H20 6784 0.819 0.633 2.678 -1.8606 -1.7055 -0.3684 50dop C11 6785 0.745 0.791 2.788 0.2077 -0.0525 0.0387 50dop H17 6786 0.690 0.807 2.881 0.6458 0.9087 0.1465 50dop H18 6787 0.826 0.864 2.780 0.9598 -0.8024 0.7094 50dop C10 6788 0.645 0.826 2.676 0.0228 0.4263 -0.5305 50dop H16 6789 0.546 0.799 2.714 0.6046 -1.5413 -0.2806 50dop C9 6790 0.674 0.878 2.560 0.1452 -0.1302 1.0197 50dop H15 6791 0.593 0.892 2.489 1.8427 -0.6071 -1.1222 50dop C8 6792 0.810 0.913 2.509 0.6557 -0.8094 -0.5051 50dop H13 6793 0.886 0.853 2.559 0.4765 -1.0567 -0.5293 50dop H14 6794 0.808 0.875 2.407 -0.8676 -0.7505 -0.5270 50dop C7 6795 0.835 1.071 2.514 -0.1452 0.1026 0.4349 50dop H11 6796 0.749 1.122 2.470 -1.9113 -2.2557 0.8957 50dop H12 6797 0.850 1.097 2.619 1.4239 1.0573 0.0043 50dop C6 6798 0.961 1.099 2.429 -0.4266 -0.9508 -0.0591 50dop H9 6799 1.036 1.035 2.476 -0.3523 -1.0517 -0.3173 50dop H10 6800 0.949 1.078 2.322 0.6666 1.4210 -0.7329 50dop C5 6801 0.994 1.250 2.440 0.7284 0.0501 0.6690 50dop H7 6802 0.902 1.305 2.419 0.7198 0.3664 1.5159 50dop H8 6803 1.018 1.283 2.542 0.2313 -2.8669 1.8121 50dop C4 6804 1.093 1.290 2.331 0.1779 -0.0259 -0.2912 50dop H5 6805 1.180 1.224 2.321 -1.1528 -1.7164 -1.4277 50dop H6 6806 1.042 1.297 2.234 -2.1481 1.1849 0.9353 50dop C3 6807 1.152 1.433 2.347 -0.0454 0.4250 -0.4883 50dop H3 6808 1.073 1.508 2.348 -0.1033 0.3641 0.4454 50dop H4 6809 1.209 1.453 2.439 1.1709 1.8381 -1.4938 50dop C2 6810 1.241 1.482 2.224 0.1929 -0.2600 0.5457 50dop H1 6811 1.174 1.506 2.142 1.7365 -1.4959 -1.1684 50dop H2 6812 1.291 1.578 2.242 1.7609 -1.0955 0.8514 50dop C1 6813 1.346 1.385 2.174 0.2957 0.0998 -0.2779 50dop O1 6814 1.338 1.321 2.071 0.1163 -0.8351 -0.0672 50dop O7 6815 1.445 1.372 2.264 0.0730 -0.3337 0.0389 50dop C26 6816 1.552 1.277 2.248 -0.3690 0.6088 -0.7573 50dop H50 6817 1.510 1.177 2.262 -0.8092 0.9890 0.8324 50dop H51 6818 1.595 1.284 2.148 0.2593 0.2106 -0.5298 50dop C25 6819 1.665 1.303 2.348 -0.1007 0.0919 0.9297 50dop C24 6820 1.770 1.189 2.338 -0.2685 -0.2064 0.1158 50dop O4 6821 1.908 1.250 2.338 -0.4446 0.0122 -0.2638 50dop P1 6822 2.006 1.206 2.222 -0.0553 0.0741 -0.3090 50dop O2 6823 2.070 1.068 2.236 0.1519 0.0060 0.4247 50dop O3 6824 1.944 1.177 2.092 0.1774 -0.1131 0.2989 50dop O5 6825 2.107 1.330 2.218 -0.0755 0.0909 -0.3554 50dop C23 6826 2.084 1.443 2.131 0.8240 -0.3734 0.5409 50dop C19 6827 2.214 1.508 2.090 0.7005 -0.2189 -0.2764 50dop N1 6828 2.281 1.446 1.970 0.1855 -0.1612 0.3682 50dop C20 6829 2.421 1.509 1.963 0.2468 0.3944 0.5885 50dop H36 6830 2.493 1.452 2.022 2.0016 -0.5026 -2.2190 50dop H37 6831 2.416 1.611 2.000 -1.5572 0.4460 0.3327 50dop H38 6832 2.447 1.517 1.857 -0.2707 1.3989 0.5219 50dop C21 6833 2.212 1.479 1.845 0.0056 0.3413 0.0937 50dop H39 6834 2.279 1.515 1.767 0.7527 -0.2952 0.4220 50dop H40 6835 2.145 1.564 1.857 -1.1753 -0.7263 1.3446 50dop H41 6836 2.157 1.392 1.808 -0.9465 1.1562 -0.4341 50dop C22 6837 2.289 1.295 1.975 0.4182 0.4380 -0.3582 50dop H42 6838 2.312 1.251 1.878 -0.4333 -0.1909 -0.2892 50dop H43 6839 2.192 1.254 2.002 1.1152 -0.7366 0.4250 50dop H44 6840 2.373 1.266 2.038 1.1221 2.1023 -0.4770 50dop H34 6841 2.218 1.616 2.081 0.5605 0.0941 2.4914 50dop H35 6842 2.285 1.492 2.172 -0.5703 0.7094 1.0512 50dop H45 6843 2.015 1.419 2.050 -0.4460 0.5249 1.3152 50dop H46 6844 2.035 1.519 2.193 0.2159 -0.2800 -0.0469 50dop H47 6845 1.761 1.119 2.421 -0.0123 -0.9720 -0.4865 50dop H48 6846 1.754 1.125 2.250 0.1559 -1.0934 0.6671 50dop H49 6847 1.715 1.397 2.324 1.1806 -0.4012 1.5458 50dop O6 6848 1.614 1.319 2.483 0.2005 0.0365 -0.3423 50dop C27 6849 1.596 1.438 2.541 0.2169 0.2414 -0.3155 50dop O8 6850 1.641 1.541 2.497 -0.1424 -0.0350 0.1181 50dop C28 6851 1.523 1.429 2.671 -0.7195 0.2325 -0.4952 50dop H52 6852 1.589 1.477 2.744 -0.7373 0.9979 -0.9785 50dop H53 6853 1.526 1.324 2.700 3.5764 0.5090 0.7857 50dop C29 6854 1.384 1.487 2.671 -0.3183 -0.1064 0.4061 50dop H54 6855 1.314 1.418 2.623 2.8356 -2.0162 -1.8244 50dop H55 6856 1.378 1.563 2.592 -0.5053 -0.9055 -0.3617 50dop C30 6857 1.340 1.543 2.805 0.0966 -0.0583 0.7627 50dop H56 6858 1.412 1.609 2.853 -0.0979 1.4735 -0.9406 50dop H57 6859 1.322 1.459 2.872 -0.6904 -0.2758 0.2873 50dop C31 6860 1.213 1.627 2.788 -0.2651 0.9315 0.1205 50dop H58 6861 1.220 1.708 2.715 -0.0569 2.2830 1.5690 50dop H59 6862 1.191 1.678 2.882 -2.3463 0.7154 -0.1842 50dop C32 6863 1.093 1.530 2.753 0.4969 0.1857 -0.0709 50dop H60 6864 1.099 1.436 2.808 1.2501 0.7131 0.7788 50dop H61 6865 1.105 1.499 2.649 -1.0526 -0.1803 -0.1670 50dop C33 6866 0.953 1.591 2.766 1.1044 -0.1811 0.6223 50dop H62 6867 0.940 1.678 2.700 0.4981 -0.1693 0.7532 50dop H63 6868 0.932 1.627 2.867 -0.9649 -0.1854 0.2507 50dop C34 6869 0.835 1.488 2.728 0.0561 -0.2055 0.1134 50dop H64 6870 0.863 1.396 2.780 -0.0249 -0.2435 0.0886 50dop H65 6871 0.828 1.456 2.624 0.2294 -0.5957 0.2135 50dop C35 6872 0.701 1.543 2.784 -0.0224 0.8680 0.7126 50dop H66 6873 0.643 1.591 2.706 -1.8170 0.6897 1.8629 50dop C36 6874 0.655 1.525 2.905 0.4072 -0.2809 0.4507 50dop H67 6875 0.556 1.562 2.928 0.8674 2.0729 -1.0518 50dop C37 6876 0.714 1.445 3.020 0.0288 0.6548 0.2190 50dop H68 6877 0.677 1.476 3.118 -0.3641 1.5799 -0.2140 50dop H69 6878 0.821 1.466 3.032 -0.0274 -0.1433 2.8429 50dop C38 6879 0.699 1.293 3.007 -0.3294 -0.0145 -0.2108 50dop H70 6880 0.757 1.235 3.079 -1.8456 -0.2882 0.8219 50dop H71 6881 0.732 1.262 2.907 -0.1649 1.2170 -0.5573 50dop C39 6882 0.551 1.237 3.033 0.4894 -0.0759 0.3854 50dop H72 6883 0.484 1.262 2.951 1.1652 -0.4008 -0.2850 50dop H73 6884 0.512 1.279 3.126 2.1133 1.6109 0.3707 50dop C40 6885 0.535 1.085 3.043 0.5048 0.4317 -0.3812 50dop H74 6886 0.607 1.050 3.118 0.1274 1.5470 0.5466 50dop H75 6887 0.566 1.039 2.949 -1.8972 0.9733 -1.5062 50dop C41 6888 0.396 1.041 3.086 0.1365 0.3100 -0.0848 50dop H76 6889 0.331 1.072 3.005 0.3766 0.0600 -0.3753 50dop H77 6890 0.359 1.087 3.178 -2.8135 -0.4328 -0.8012 50dop C42 6891 0.389 0.889 3.091 0.5214 -0.3148 0.2414 50dop H78 6892 0.453 0.857 3.173 0.4372 -0.4045 0.2737 50dop H79 6893 0.427 0.852 2.995 0.0393 1.2128 -0.5803 50dop C43 6894 0.239 0.843 3.120 -0.2245 0.3765 0.2270 50dop H80 6895 0.216 0.893 3.214 -1.8681 -1.2510 0.7437 50dop H81 6896 0.225 0.736 3.138 -0.4836 -0.1172 -2.4714 50dop C44 6897 0.123 0.883 3.020 -0.4676 -1.1354 0.1718 50dop H82 6898 0.031 0.836 3.054 -0.9600 -0.6053 -0.3959 50dop H83 6899 0.138 0.854 2.916 3.0566 1.1127 -0.1398 50dop H84 6900 0.111 0.992 3.013 -0.9673 -1.2771 -1.5756 51dop C18 6901 1.687 1.029 2.789 -0.4616 -0.1119 0.2277 51dop H31 6902 1.699 0.932 2.742 1.4048 1.4193 -2.7572 51dop H32 6903 1.644 1.096 2.715 0.4298 -0.5397 -0.6950 51dop H33 6904 1.623 1.023 2.878 0.0123 -0.8166 0.5338 51dop C17 6905 1.824 1.084 2.831 0.3043 -0.6590 0.0848 51dop H29 6906 1.867 1.005 2.894 -0.8070 -0.6008 0.9572 51dop H30 6907 1.890 1.091 2.745 -0.3038 -1.1237 -0.4272 51dop C16 6908 1.804 1.220 2.912 -0.2562 0.0150 0.4693 51dop H27 6909 1.723 1.285 2.876 1.9215 2.8648 0.3283 51dop H28 6910 1.757 1.198 3.008 1.7992 -0.0299 1.5233 51dop C15 6911 1.934 1.295 2.923 0.0251 -0.8762 1.0973 51dop H25 6912 2.013 1.247 2.981 -1.0420 -2.3831 1.3667 51dop H26 6913 1.968 1.317 2.822 1.3320 -0.0821 1.6887 51dop C14 6914 1.911 1.426 3.008 -0.4739 1.2238 -0.2140 51dop H23 6915 1.852 1.402 3.097 3.2259 1.1252 2.4480 51dop H24 6916 2.002 1.471 3.050 1.8332 -3.8843 1.0353 51dop C13 6917 1.838 1.539 2.939 -0.3455 0.2943 -0.0718 51dop H21 6918 1.865 1.535 2.834 -0.5739 1.5417 -0.1975 51dop H22 6919 1.731 1.515 2.945 0.0831 -1.5779 0.8954 51dop C12 6920 1.865 1.674 3.007 -0.7555 -0.0494 -0.2441 51dop H19 6921 1.853 1.665 3.115 -1.1438 0.6443 -0.2172 51dop H20 6922 1.968 1.703 2.986 -1.0216 1.2344 0.1663 51dop C11 6923 1.769 1.788 2.957 -0.6040 -0.1090 -0.0237 51dop H17 6924 1.675 1.778 3.011 -2.0013 1.9986 -1.8896 51dop H18 6925 1.823 1.878 2.988 -0.7333 -0.6545 1.8926 51dop C10 6926 1.744 1.795 2.809 0.1510 0.0898 0.0601 51dop H16 6927 1.816 1.752 2.739 1.4277 0.7043 0.9605 51dop C9 6928 1.626 1.829 2.755 -0.4260 0.3149 0.6163 51dop H15 6929 1.611 1.810 2.649 1.8203 -0.0765 0.3172 51dop C8 6930 1.502 1.887 2.823 -0.4742 -0.7828 0.5212 51dop H13 6931 1.418 1.821 2.802 -1.5567 0.1337 1.7830 51dop H14 6932 1.514 1.892 2.932 -0.2235 -2.9279 0.6361 51dop C7 6933 1.474 2.030 2.768 0.1279 -0.3041 0.5980 51dop H11 6934 1.448 2.022 2.662 2.5414 -0.4991 -0.0412 51dop H12 6935 1.386 2.062 2.823 0.8459 1.1168 0.9619 51dop C6 6936 1.580 2.131 2.798 -0.1575 0.6925 -0.3054 51dop H9 6937 1.618 2.139 2.900 -1.4293 -0.0976 0.2528 51dop H10 6938 1.669 2.105 2.740 -0.5986 -1.2212 -0.1905 51dop C5 6939 1.536 2.266 2.751 0.3709 -0.4556 0.1217 51dop H7 6940 1.489 2.261 2.652 -1.8071 -0.5428 1.1072 51dop H8 6941 1.457 2.308 2.812 -0.3507 0.8091 -1.5857 51dop C4 6942 1.652 2.366 2.762 -1.0618 -0.3713 -0.5254 51dop H5 6943 1.698 2.368 2.861 -1.6223 -1.6934 -0.2131 51dop H6 6944 1.727 2.325 2.693 -1.6420 -1.3984 -0.5758 51dop C3 6945 1.622 2.508 2.727 0.2387 -0.1941 0.8737 51dop H3 6946 1.543 2.508 2.651 0.7610 -0.3149 0.3269 51dop H4 6947 1.578 2.551 2.818 -1.1383 0.1571 0.0677 51dop C2 6948 1.747 2.587 2.673 0.2548 1.1454 0.2782 51dop H1 6949 1.738 2.693 2.697 -1.3511 0.4891 3.1215 51dop H2 6950 1.839 2.548 2.718 -0.8823 0.2413 1.9118 51dop C1 6951 1.744 2.582 2.519 0.1549 0.3657 -0.3593 51dop O1 6952 1.704 2.669 2.450 0.7856 -0.1585 -0.0200 51dop O7 6953 1.815 2.482 2.469 1.2081 0.3271 0.5389 51dop C26 6954 1.819 2.461 2.329 -0.0853 0.4402 0.7901 51dop H50 6955 1.817 2.355 2.305 -0.6334 0.1656 1.9995 51dop H51 6956 1.735 2.507 2.275 -0.6378 -1.6278 -0.1884 51dop C25 6957 1.953 2.513 2.263 -0.1543 0.4469 -0.0874 51dop C24 6958 1.942 2.506 2.112 0.9278 -0.1601 0.2084 51dop O4 6959 1.911 2.370 2.057 -0.3076 0.3920 0.0409 51dop P1 6960 1.965 2.337 1.912 0.2108 0.3356 0.0911 51dop O2 6961 1.930 2.197 1.871 -0.4042 0.1069 -0.2208 51dop O3 6962 1.917 2.425 1.810 -0.2087 -0.3368 0.4435 51dop O5 6963 2.122 2.340 1.940 -0.5971 0.2693 0.3144 51dop C23 6964 2.224 2.270 1.860 0.3338 -0.3192 0.6060 51dop C19 6965 2.249 2.361 1.733 -0.5267 0.5462 -0.3041 51dop N1 6966 2.300 2.501 1.757 0.4066 0.0993 -0.6205 51dop C20 6967 2.359 2.548 1.628 -0.1987 -0.4072 -0.4522 51dop H36 6968 2.405 2.647 1.637 2.1930 -1.5888 1.3832 51dop H37 6969 2.279 2.544 1.553 -0.6756 -0.5506 0.0559 51dop H38 6970 2.426 2.471 1.591 -2.5558 -1.4837 -2.8314 51dop C21 6971 2.408 2.506 1.869 -0.6657 -0.7373 -0.0775 51dop H39 6972 2.465 2.597 1.853 -0.0368 -1.2892 -1.1314 51dop H40 6973 2.476 2.422 1.859 -0.4252 -0.8966 2.3698 51dop H41 6974 2.357 2.514 1.965 0.0789 1.6758 0.1700 51dop C22 6975 2.191 2.594 1.799 -0.1656 0.3680 1.2569 51dop H42 6976 2.157 2.546 1.891 -2.9234 -1.0083 -0.3546 51dop H43 6977 2.109 2.585 1.728 2.4877 2.8205 -2.5113 51dop H44 6978 2.225 2.698 1.806 1.8069 0.0451 -1.9128 51dop H34 6979 2.309 2.312 1.656 -1.0855 1.3462 -1.2618 51dop H35 6980 2.151 2.373 1.687 0.4946 -0.3229 -2.9100 51dop H45 6981 2.317 2.268 1.917 0.7405 -0.1696 -0.0339 51dop H46 6982 2.184 2.172 1.832 0.0982 0.7509 -3.4722 51dop H47 6983 1.856 2.570 2.090 -0.3860 -1.4013 1.4637 51dop H48 6984 2.036 2.543 2.071 0.1124 2.5978 0.6579 51dop H49 6985 1.973 2.617 2.288 1.0942 -0.0594 1.1492 51dop O6 6986 2.070 2.431 2.309 -0.6050 0.4891 -0.1843 51dop C27 6987 2.193 2.484 2.285 -0.0324 0.0781 0.0430 51dop O8 6988 2.223 2.597 2.244 -0.0986 -0.1993 0.6264 51dop C28 6989 2.302 2.384 2.322 0.5667 0.0386 0.1818 51dop H52 6990 2.271 2.294 2.270 -1.6550 0.0550 1.3684 51dop H53 6991 2.304 2.366 2.430 -1.8471 -2.4651 -0.0608 51dop C29 6992 2.438 2.425 2.265 0.5382 -0.0101 -0.0870 51dop H54 6993 2.454 2.533 2.273 0.8867 -0.0776 0.1423 51dop H55 6994 2.438 2.404 2.158 0.8539 0.0374 -0.1031 51dop C30 6995 2.555 2.339 2.325 0.2418 0.0322 0.0515 51dop H56 6996 2.523 2.234 2.318 0.4952 0.0217 -0.9564 51dop H57 6997 2.581 2.358 2.430 -3.0596 1.4443 0.7504 51dop C31 6998 2.685 2.346 2.246 0.2078 0.0039 0.1116 51dop H58 6999 2.733 2.444 2.247 -0.4356 0.3139 0.9096 51dop H59 7000 2.665 2.331 2.139 0.0730 -0.3692 0.1856 51dop C32 7001 2.796 2.246 2.285 0.1696 -0.3151 0.3946 51dop H60 7002 2.871 2.265 2.207 0.0662 -0.2967 0.2979 51dop H61 7003 2.764 2.141 2.291 1.3716 -0.6815 0.6745 51dop C33 7004 2.853 2.293 2.423 0.2745 0.9391 0.2903 51dop H62 7005 2.779 2.278 2.502 -3.1699 -2.4322 -3.2048 51dop H63 7006 2.876 2.400 2.414 -1.0827 1.1296 -1.2330 51dop C34 7007 2.974 2.212 2.450 -0.1516 1.1165 0.0647 51dop H64 7008 3.018 2.259 2.539 1.7810 2.0888 -1.3181 51dop H65 7009 3.045 2.226 2.368 -1.1165 2.3258 -0.5953 51dop C35 7010 2.952 2.065 2.474 -0.7854 -0.3092 -0.1088 51dop H66 7011 2.991 1.996 2.400 -1.0148 1.9051 -2.4223 51dop C36 7012 2.869 2.003 2.549 0.5653 0.6485 0.0435 51dop H67 7013 2.858 1.896 2.534 1.1756 0.5344 0.3914 51dop C37 7014 2.791 2.053 2.664 0.0777 -0.2241 -0.5941 51dop H68 7015 2.731 1.968 2.698 -1.1626 0.5034 -0.8963 51dop H69 7016 2.723 2.135 2.642 0.6914 1.0670 1.9863 51dop C38 7017 2.891 2.096 2.771 0.2160 0.0873 -0.2619 51dop H70 7018 2.960 2.171 2.731 -0.6629 1.4505 0.7325 51dop H71 7019 2.957 2.011 2.789 -2.0279 -1.5018 0.8962 51dop C39 7020 2.821 2.157 2.891 0.0924 0.0534 0.4468 51dop H72 7021 2.767 2.079 2.943 1.4058 -0.8966 0.4443 51dop H73 7022 2.752 2.237 2.864 -2.1714 -2.5698 -2.1746 51dop C40 7023 2.920 2.202 3.005 -0.2136 -0.5252 -0.1181 51dop H74 7024 2.988 2.280 2.971 -1.8712 1.4521 0.8476 51dop H75 7025 2.965 2.103 3.018 0.7805 -0.4618 -2.5058 51dop C41 7026 2.843 2.257 3.131 -0.4027 0.2608 0.2366 51dop H76 7027 2.779 2.344 3.112 -0.0992 0.2921 -0.7144 51dop H77 7028 2.924 2.290 3.195 2.3371 -3.1930 -1.0884 51dop C42 7029 2.755 2.150 3.202 -0.3865 0.4480 0.3601 51dop H78 7030 2.818 2.065 3.227 0.2364 0.9339 0.4688 51dop H79 7031 2.666 2.113 3.151 0.9907 -1.4776 -0.7627 51dop C43 7032 2.705 2.211 3.334 -0.0215 0.5161 0.0632 51dop H80 7033 2.662 2.310 3.317 -0.8318 -0.3370 -3.9003 51dop H81 7034 2.787 2.213 3.406 0.7888 -0.3686 -0.8011 51dop C44 7035 2.586 2.122 3.386 0.9013 -0.2898 0.3535 51dop H82 7036 2.560 2.153 3.487 1.5192 -2.4276 1.2257 51dop H83 7037 2.611 2.016 3.387 0.7739 -0.3258 -0.1400 51dop H84 7038 2.502 2.135 3.318 0.1355 -1.4896 1.0408 52dop C18 7039 3.604 4.135 2.553 0.2050 -0.4256 0.3675 52dop H31 7040 3.617 4.233 2.600 -1.4751 -0.4833 1.0577 52dop H32 7041 3.555 4.063 2.619 -0.4899 2.0990 2.8110 52dop H33 7042 3.545 4.146 2.461 0.6213 -0.2995 0.1116 52dop C17 7043 3.742 4.092 2.501 1.0003 0.3061 -0.6855 52dop H29 7044 3.797 4.176 2.457 1.9667 -0.6232 -1.3161 52dop H30 7045 3.801 4.063 2.588 0.7288 1.4637 -0.1007 52dop C16 7046 3.730 3.984 2.388 0.0083 0.4915 -0.1382 52dop H27 7047 3.675 3.900 2.431 1.1290 -1.2017 -1.8594 52dop H28 7048 3.679 4.024 2.300 -1.2610 -2.2259 -0.7381 52dop C15 7049 3.870 3.925 2.349 0.8570 -0.1314 0.4704 52dop H25 7050 3.926 4.001 2.296 -0.1682 0.0100 -0.4565 52dop H26 7051 3.921 3.896 2.441 0.9789 0.1369 0.4885 52dop C14 7052 3.849 3.794 2.257 -0.2967 -0.4475 -0.7097 52dop H23 7053 3.801 3.718 2.319 0.7801 -1.2639 -0.8572 52dop H24 7054 3.775 3.822 2.181 0.3921 -0.3475 -1.3498 52dop C13 7055 3.985 3.732 2.203 0.5225 0.7912 -0.1111 52dop H21 7056 3.958 3.652 2.134 -1.7101 0.7137 0.7734 52dop H22 7057 4.044 3.806 2.149 2.6104 0.0744 1.0393 52dop C12 7058 4.069 3.681 2.323 0.0656 0.3872 0.2111 52dop H19 7059 4.114 3.757 2.388 2.1069 0.7705 -1.5509 52dop H20 7060 4.009 3.615 2.386 0.1144 1.0105 0.9266 52dop C11 7061 4.180 3.592 2.271 -0.1323 0.0950 -0.4948 52dop H17 7062 4.143 3.502 2.223 -2.4800 1.5062 -1.5049 52dop H18 7063 4.238 3.643 2.194 0.5388 -1.2215 -0.8934 52dop C10 7064 4.269 3.545 2.385 0.7396 -0.5077 0.3184 52dop H16 7065 4.335 3.627 2.413 -1.5368 2.1067 -1.3872 52dop C9 7066 4.252 3.438 2.459 0.1569 -0.2711 -0.5442 52dop H15 7067 4.323 3.414 2.537 -0.5901 0.4166 0.3885 52dop C8 7068 4.139 3.335 2.440 0.1597 -0.2154 0.0079 52dop H13 7069 4.124 3.277 2.531 -1.4951 -2.5762 -1.6589 52dop H14 7070 4.045 3.386 2.419 1.1423 1.0008 -1.7840 52dop C7 7071 4.176 3.239 2.320 -0.2711 0.3423 -0.0024 52dop H11 7072 4.208 3.295 2.232 -1.5380 1.8482 0.4543 52dop H12 7073 4.263 3.179 2.350 -1.1854 -0.5445 0.9645 52dop C6 7074 4.049 3.163 2.281 -0.2501 -0.5441 0.1073 52dop H9 7075 3.993 3.118 2.363 -2.2116 -0.2025 -0.9741 52dop H10 7076 3.969 3.231 2.249 -1.5434 -1.8102 0.5666 52dop C5 7077 4.090 3.053 2.179 -0.7634 0.1614 0.0029 52dop H7 7078 4.128 3.098 2.087 -0.7987 0.5109 0.1552 52dop H8 7079 4.150 2.970 2.218 -1.1966 -0.8794 -1.4269 52dop C4 7080 3.964 2.987 2.130 0.1893 -0.1613 -0.4096 52dop H5 7081 3.916 2.938 2.215 0.6180 -0.4240 -0.3161 52dop H6 7082 3.887 3.062 2.107 0.3175 -0.0465 -0.4545 52dop C3 7083 3.988 2.899 2.007 -0.3709 -0.4380 -0.1323 52dop H3 7084 4.032 2.951 1.922 -0.8872 -1.5079 -1.0731 52dop H4 7085 4.050 2.816 2.042 -0.7734 -0.8650 -0.4393 52dop C2 7086 3.847 2.854 1.965 0.6607 -0.6317 0.5921 52dop H1 7087 3.807 2.784 2.040 -1.4548 -0.6405 -0.4615 52dop H2 7088 3.780 2.937 1.940 0.1371 -1.3506 -0.4807 52dop C1 7089 3.842 2.760 1.849 -0.3104 0.4978 -0.7306 52dop O1 7090 3.923 2.671 1.835 -0.1321 -0.2009 -0.1935 52dop O7 7091 3.732 2.770 1.774 0.5172 -0.2351 -0.6079 52dop C26 7092 3.710 2.679 1.662 0.5147 -0.1419 0.7033 52dop H50 7093 3.793 2.707 1.596 -0.5459 1.7781 0.0851 52dop H51 7094 3.715 2.576 1.696 0.2029 0.1401 1.6235 52dop C25 7095 3.580 2.719 1.593 0.5538 -0.5877 -0.0774 52dop C24 7096 3.584 2.856 1.529 0.6461 0.3796 -0.6303 52dop O4 7097 3.468 2.872 1.442 -0.0013 -0.1879 0.2359 52dop P1 7098 3.442 3.014 1.360 0.3338 -0.5482 -0.3741 52dop O2 7099 3.300 3.035 1.315 -0.6673 0.0521 -0.1420 52dop O3 7100 3.480 3.128 1.447 -0.3221 0.0206 0.0578 52dop O5 7101 3.539 3.004 1.234 0.1494 -0.1444 -0.2015 52dop C23 7102 3.577 3.129 1.173 0.7209 0.1611 -0.1389 52dop C19 7103 3.659 3.084 1.051 -0.4359 -0.0647 0.4662 52dop N1 7104 3.597 3.002 0.944 0.1665 0.5413 0.1273 52dop C20 7105 3.572 2.862 0.985 0.0415 0.0964 -0.6982 52dop H36 7106 3.662 2.819 1.029 -0.5819 -3.5193 -2.5440 52dop H37 7107 3.550 2.810 0.892 0.1332 -0.1204 -0.6014 52dop H38 7108 3.496 2.860 1.063 2.5661 1.4414 1.9764 52dop C21 7109 3.686 3.003 0.823 -0.5562 -0.1518 -0.0481 52dop H39 7110 3.691 3.106 0.789 0.5412 0.0838 0.7628 52dop H40 7111 3.642 2.927 0.759 -0.3313 -0.1072 -0.2601 52dop H41 7112 3.785 2.966 0.852 -0.6225 0.2836 0.7433 52dop C22 7113 3.454 3.053 0.905 -0.3569 0.4222 -0.2840 52dop H42 7114 3.416 2.973 0.841 -0.1450 -0.3659 0.5620 52dop H43 7115 3.465 3.150 0.855 0.5904 1.3024 1.5129 52dop H44 7116 3.403 3.070 0.999 -3.7175 0.7210 -2.0149 52dop H34 7117 3.698 3.169 0.994 -0.2134 -0.4879 -0.0126 52dop H35 7118 3.742 3.021 1.083 -3.2322 -5.2408 -1.2956 52dop H45 7119 3.491 3.187 1.139 0.0693 -0.0106 1.1542 52dop H46 7120 3.636 3.181 1.249 -1.8619 1.9282 0.8308 52dop H47 7121 3.582 2.935 1.604 -1.0002 0.8689 -1.1499 52dop H48 7122 3.670 2.864 1.461 1.3202 -2.3392 -0.2174 52dop H49 7123 3.569 2.647 1.511 -2.3472 -0.0892 -0.2266 52dop O6 7124 3.468 2.708 1.692 0.2768 -0.5510 0.2913 52dop C27 7125 3.419 2.590 1.739 -0.2646 0.2784 -0.2442 52dop O8 7126 3.452 2.480 1.698 0.2239 0.3958 0.2553 52dop C28 7127 3.316 2.615 1.844 -1.1564 -0.1440 0.3561 52dop H52 7128 3.231 2.558 1.807 -0.7021 0.6782 -2.1684 52dop H53 7129 3.281 2.718 1.847 0.8448 0.5729 0.4258 52dop C29 7130 3.372 2.573 1.985 -0.1281 0.0254 -0.0198 52dop H54 7131 3.464 2.626 2.006 -1.4433 2.3850 0.1246 52dop H55 7132 3.395 2.467 1.976 -1.9076 -0.2993 -1.4800 52dop C30 7133 3.271 2.594 2.097 0.2903 0.0582 -0.4627 52dop H56 7134 3.186 2.526 2.087 -0.6728 0.6028 2.6432 52dop H57 7135 3.237 2.697 2.086 1.5166 0.2716 -2.6602 52dop C31 7136 3.326 2.572 2.238 0.4671 -0.0479 0.3979 52dop H58 7137 3.419 2.626 2.254 -0.6682 1.9381 0.6515 52dop H59 7138 3.356 2.468 2.248 2.8732 0.5295 -0.2679 52dop C32 7139 3.237 2.633 2.347 0.5566 0.5699 -0.3347 52dop H60 7140 3.135 2.594 2.341 0.8098 -0.2811 0.6121 52dop H61 7141 3.231 2.741 2.336 0.2328 0.6760 0.7455 52dop C33 7142 3.286 2.597 2.488 -0.3207 0.1137 -0.2017 52dop H62 7143 3.338 2.501 2.492 0.5680 0.5630 -0.8580 52dop H63 7144 3.205 2.600 2.561 0.0107 0.2166 0.1682 52dop C34 7145 3.375 2.710 2.539 -0.0349 -0.3191 -0.4009 52dop H64 7146 3.318 2.803 2.543 -2.1734 -1.5773 -0.1544 52dop H65 7147 3.448 2.731 2.460 0.6304 -3.4305 -0.7620 52dop C35 7148 3.452 2.675 2.670 0.5623 1.3342 0.3490 52dop H66 7149 3.532 2.602 2.660 2.7101 3.1316 2.8135 52dop C36 7150 3.434 2.737 2.788 0.0777 -0.8007 0.1743 52dop H67 7151 3.492 2.708 2.875 1.7343 -0.5963 -0.7982 52dop C37 7152 3.335 2.843 2.833 -0.0579 0.0685 -0.3394 52dop H68 7153 3.295 2.826 2.933 -0.2158 -0.3110 -0.4631 52dop H69 7154 3.242 2.844 2.776 -0.4758 -0.3737 0.3213 52dop C38 7155 3.395 2.981 2.822 0.3358 0.6137 -0.1904 52dop H70 7156 3.436 2.998 2.722 3.3122 -0.6543 0.7025 52dop H71 7157 3.479 2.985 2.892 1.2008 -3.0960 -0.8204 52dop C39 7158 3.292 3.088 2.865 -0.5847 -0.3252 0.8037 52dop H72 7159 3.239 3.070 2.958 -0.9154 0.4292 0.7762 52dop H73 7160 3.216 3.094 2.786 2.4681 1.7465 -2.2924 52dop C40 7161 3.352 3.230 2.868 -0.0862 -0.4132 0.2294 52dop H74 7162 3.278 3.307 2.851 0.9524 0.8236 1.1311 52dop H75 7163 3.423 3.251 2.788 -0.7157 3.5044 0.5120 52dop C41 7164 3.429 3.259 3.002 0.1711 0.4268 0.2645 52dop H76 7165 3.490 3.171 3.025 0.5583 0.6052 -0.0833 52dop H77 7166 3.363 3.274 3.088 -0.6651 1.0239 -0.4628 52dop C42 7167 3.511 3.386 2.977 -0.1117 0.1099 0.7007 52dop H78 7168 3.452 3.473 2.948 -2.0784 -1.0838 0.9327 52dop H79 7169 3.588 3.375 2.900 -2.2408 3.5850 -2.2445 52dop C43 7170 3.573 3.429 3.110 -0.3588 0.0532 -1.2916 52dop H80 7171 3.605 3.339 3.162 4.0478 1.8382 -0.4736 52dop H81 7172 3.502 3.485 3.171 3.3730 2.1966 1.5554 52dop C44 7173 3.697 3.516 3.093 -0.4289 0.0142 -0.0101 52dop H82 7174 3.785 3.456 3.067 -0.0038 1.0278 -1.0030 52dop H83 7175 3.736 3.557 3.186 2.5551 -3.8381 0.7054 52dop H84 7176 3.681 3.595 3.019 0.8081 -0.1996 -0.5339 53dop C18 7177 4.398 2.545 3.871 -0.5300 0.3731 -0.6920 53dop H31 7178 4.344 2.623 3.926 -2.1446 -1.3503 0.2880 53dop H32 7179 4.498 2.513 3.902 -0.9580 -2.0820 -1.6431 53dop H33 7180 4.333 2.464 3.903 0.2410 -1.2120 -2.9264 53dop C17 7181 4.368 2.575 3.720 -0.2728 1.1308 0.0453 53dop H29 7182 4.284 2.645 3.726 0.3452 1.8076 1.0592 53dop H30 7183 4.448 2.637 3.678 0.2956 0.0266 -0.5628 53dop C16 7184 4.345 2.440 3.643 0.0553 0.3473 -0.1884 53dop H27 7185 4.411 2.356 3.665 -0.3359 0.3359 0.9795 53dop H28 7186 4.250 2.403 3.684 -0.1159 1.6693 0.6651 53dop C15 7187 4.330 2.460 3.492 -0.2389 0.4991 0.0652 53dop H25 7188 4.274 2.551 3.469 -0.4206 0.5205 0.5784 53dop H26 7189 4.431 2.485 3.459 0.0155 0.0843 0.5167 53dop C14 7190 4.267 2.330 3.432 -0.0157 -0.4667 0.6723 53dop H23 7191 4.331 2.247 3.460 -0.1791 -0.1230 2.1999 53dop H24 7192 4.166 2.321 3.473 -0.2429 0.4556 0.3486 53dop C13 7193 4.245 2.341 3.277 0.4110 0.0867 -0.4890 53dop H21 7194 4.203 2.439 3.254 0.0205 0.3610 1.1975 53dop H22 7195 4.345 2.333 3.236 -0.3963 -3.8199 -2.1803 53dop C12 7196 4.158 2.227 3.218 0.9887 0.0598 0.1161 53dop H19 7197 4.195 2.125 3.234 -3.0289 -1.7893 -0.9606 53dop H20 7198 4.071 2.226 3.284 1.6592 0.0148 1.0024 53dop C11 7199 4.124 2.248 3.071 -0.6161 -0.2635 0.5130 53dop H17 7200 4.034 2.190 3.046 0.1371 -1.1946 -0.0973 53dop H18 7201 4.088 2.349 3.052 -2.0425 -1.1971 -2.4325 53dop C10 7202 4.239 2.209 2.979 -0.7250 0.6905 0.0896 53dop H16 7203 4.336 2.222 3.027 -0.1559 -0.7223 -0.6098 53dop C9 7204 4.214 2.149 2.859 0.1996 -0.3935 -0.5260 53dop H15 7205 4.288 2.104 2.793 0.3121 0.8334 -1.2763 53dop C8 7206 4.081 2.154 2.789 -0.0296 0.0867 0.2021 53dop H13 7207 4.027 2.060 2.801 -0.4442 -0.1336 -2.6658 53dop H14 7208 4.016 2.230 2.832 1.3747 1.5370 -0.1776 53dop C7 7209 4.080 2.174 2.633 -0.5538 0.0998 0.3792 53dop H11 7210 4.137 2.083 2.610 3.4852 2.4511 0.1072 53dop H12 7211 3.978 2.173 2.594 -0.8824 -0.7172 1.2127 53dop C6 7212 4.154 2.297 2.589 -0.4735 0.2508 -0.1422 53dop H9 7213 4.136 2.386 2.650 2.2976 1.8537 -1.4454 53dop H10 7214 4.263 2.281 2.589 -0.3023 1.2286 -1.7463 53dop C5 7215 4.120 2.330 2.439 -0.0179 0.1552 0.3630 53dop H7 7216 4.011 2.335 2.426 -0.1519 0.1342 1.3616 53dop H8 7217 4.157 2.431 2.421 -1.0176 0.7495 1.4902 53dop C4 7218 4.184 2.243 2.337 -0.1292 0.6335 -0.0612 53dop H5 7219 4.293 2.249 2.344 -0.0360 -0.1460 -0.8588 53dop H6 7220 4.152 2.140 2.351 -1.0254 0.9670 0.4917 53dop C3 7221 4.152 2.280 2.192 0.6156 -0.3562 0.0947 53dop H3 7222 4.044 2.297 2.187 0.5791 -0.4954 0.4610 53dop H4 7223 4.203 2.374 2.168 0.5121 -0.0279 1.1466 53dop C2 7224 4.184 2.171 2.095 0.2053 0.5854 -0.7999 53dop H1 7225 4.288 2.139 2.107 -0.2339 -0.6402 -0.0893 53dop H2 7226 4.120 2.086 2.121 -0.4425 1.7196 1.6065 53dop C1 7227 4.160 2.205 1.956 -0.4408 -0.8106 0.8033 53dop O1 7228 4.130 2.320 1.918 0.5565 0.1215 0.3870 53dop O7 7229 4.151 2.093 1.889 -0.1361 -0.2955 0.6698 53dop C26 7230 4.120 2.086 1.751 -0.1221 -0.1872 -0.7656 53dop H50 7231 4.151 2.178 1.700 1.3995 -1.3714 -2.0942 53dop H51 7232 4.178 2.000 1.716 0.1826 -1.0946 1.7908 53dop C25 7233 3.973 2.063 1.719 0.5646 -0.0788 0.4828 53dop C24 7234 3.956 2.024 1.570 -0.1488 -0.4311 0.0708 53dop O4 7235 3.827 1.984 1.529 -0.1241 -0.9586 -0.6149 53dop P1 7236 3.816 1.948 1.373 -0.3887 0.1202 -0.2427 53dop O2 7237 3.894 1.825 1.345 -0.2699 -0.3320 0.2378 53dop O3 7238 3.680 1.920 1.340 0.0160 0.0722 0.2570 53dop O5 7239 3.877 2.081 1.305 -0.3371 0.3957 -0.1189 53dop C23 7240 3.873 2.077 1.165 -0.1843 0.2065 -0.3518 53dop C19 7241 3.919 2.216 1.121 0.4613 0.1953 -0.0477 53dop N1 7242 3.876 2.250 0.981 0.3052 -0.5727 -0.3873 53dop C20 7243 3.722 2.273 0.964 0.4385 0.3911 0.2975 53dop H36 7244 3.689 2.363 1.016 -0.2809 0.2002 0.1797 53dop H37 7245 3.661 2.199 1.015 -1.9517 3.0813 1.6835 53dop H38 7246 3.690 2.273 0.859 0.5977 0.5686 0.2442 53dop C21 7247 3.933 2.156 0.881 0.7868 0.3111 -0.1488 53dop H39 7248 4.041 2.157 0.895 0.9153 2.7220 -0.9118 53dop H40 7249 3.906 2.181 0.778 0.0713 -0.3837 -0.1448 53dop H41 7250 3.896 2.059 0.914 -0.2798 1.4113 2.1394 53dop C22 7251 3.936 2.387 0.959 -0.0787 -0.0683 0.6269 53dop H42 7252 4.035 2.363 0.921 -1.6906 -1.9212 -2.8392 53dop H43 7253 3.940 2.449 1.049 -3.2717 0.1619 0.7347 53dop H44 7254 3.875 2.441 0.887 0.6088 -3.3659 -2.7671 53dop H34 7255 3.888 2.290 1.195 3.4225 1.5078 0.0374 53dop H35 7256 4.028 2.214 1.119 0.4513 0.0706 -0.4712 53dop H45 7257 3.933 1.993 1.128 1.2656 1.9051 -2.0592 53dop H46 7258 3.772 2.060 1.126 0.4976 1.3832 -2.8079 53dop H47 7259 3.987 2.112 1.513 -0.8197 -1.6327 -2.2901 53dop H48 7260 4.025 1.944 1.543 0.4933 0.2759 -0.3894 53dop H49 7261 3.928 1.982 1.777 0.5305 -0.7676 -0.4685 53dop O6 7262 3.906 2.184 1.740 -0.0559 0.3269 0.3121 53dop C27 7263 3.825 2.197 1.843 -0.1441 -0.6992 -0.4076 53dop O8 7264 3.798 2.121 1.936 -0.1007 -0.5558 0.5800 53dop C28 7265 3.769 2.336 1.827 -0.2352 -0.1507 0.1233 53dop H52 7266 3.697 2.325 1.745 0.2027 0.8805 -0.4131 53dop H53 7267 3.851 2.402 1.796 1.2219 -0.6703 2.6103 53dop C29 7268 3.699 2.392 1.951 0.3643 0.1066 0.3364 53dop H54 7269 3.618 2.324 1.977 0.1196 -0.0546 -0.8144 53dop H55 7270 3.648 2.485 1.927 0.3301 0.0499 0.1962 53dop C30 7271 3.796 2.419 2.067 -0.0993 0.2663 -0.0981 53dop H56 7272 3.889 2.456 2.024 -0.0554 0.0029 -0.2280 53dop H57 7273 3.816 2.319 2.106 -1.0833 -0.0896 -0.4829 53dop C31 7274 3.742 2.511 2.179 -0.3191 0.1301 0.4437 53dop H58 7275 3.665 2.454 2.232 -0.9085 -0.3059 -0.8310 53dop H59 7276 3.690 2.590 2.125 -0.0286 -0.8011 -1.2509 53dop C32 7277 3.854 2.560 2.274 -0.4308 0.7046 0.2391 53dop H60 7278 3.906 2.637 2.217 0.9406 -1.5922 -1.8215 53dop H61 7279 3.923 2.478 2.297 -2.2886 -0.8998 0.3345 53dop C33 7280 3.781 2.623 2.398 -0.0271 -0.6658 0.5049 53dop H62 7281 3.717 2.546 2.442 2.6081 -2.0363 2.1956 53dop H63 7282 3.714 2.702 2.363 -0.7944 -1.4951 0.0602 53dop C34 7283 3.875 2.664 2.506 0.3158 0.7018 -0.0192 53dop H64 7284 3.952 2.729 2.462 0.9177 -0.6851 -1.1027 53dop H65 7285 3.940 2.581 2.533 0.8106 0.9068 -0.5431 53dop C35 7286 3.789 2.716 2.619 -0.7727 -1.0381 0.0424 53dop H66 7287 3.756 2.648 2.696 0.1011 -2.8752 -1.1243 53dop C36 7288 3.768 2.846 2.639 -0.2990 -0.3467 -0.2180 53dop H67 7289 3.730 2.876 2.736 3.1630 -0.8627 1.4105 53dop C37 7290 3.827 2.966 2.552 0.3195 0.6831 0.3904 53dop H68 7291 3.866 2.932 2.456 0.3865 0.4140 0.5101 53dop H69 7292 3.916 2.996 2.608 0.0540 -1.5436 2.1700 53dop C38 7293 3.721 3.082 2.545 0.1882 0.4096 -0.3406 53dop H70 7294 3.763 3.166 2.490 0.9460 -0.1307 -0.5952 53dop H71 7295 3.684 3.118 2.641 -0.7693 2.6741 -1.4850 53dop C39 7296 3.590 3.040 2.471 -0.8166 1.0000 -0.3253 53dop H72 7297 3.524 3.127 2.471 -1.8365 0.3141 -2.9318 53dop H73 7298 3.544 2.955 2.522 1.7073 0.3214 1.0240 53dop C40 7299 3.608 3.007 2.320 0.2595 0.1569 0.7316 53dop H74 7300 3.679 2.925 2.311 1.3530 0.9971 1.3889 53dop H75 7301 3.661 3.093 2.278 0.5982 -0.3202 0.1727 53dop C41 7302 3.478 2.992 2.240 0.3012 0.1494 -0.4758 53dop H76 7303 3.413 3.078 2.261 0.3743 -0.5327 3.2303 53dop H77 7304 3.425 2.904 2.276 -3.3411 1.4818 -2.0529 53dop C42 7305 3.504 2.972 2.089 -0.0198 -0.8647 -0.0248 53dop H78 7306 3.555 2.878 2.071 -0.0906 -1.3502 2.0807 53dop H79 7307 3.576 3.050 2.063 1.3468 -0.9044 3.2970 53dop C43 7308 3.376 2.979 2.000 -0.7638 0.0663 -0.3892 53dop H80 7309 3.322 3.072 2.023 0.7626 0.5424 1.5695 53dop H81 7310 3.308 2.894 2.011 -0.2009 -0.1849 1.6520 53dop C44 7311 3.428 2.990 1.855 -0.1061 -0.0352 0.2382 53dop H82 7312 3.344 2.990 1.785 -2.2233 0.1621 2.6548 53dop H83 7313 3.503 2.914 1.830 0.2816 -0.3581 2.2116 53dop H84 7314 3.471 3.088 1.833 0.8268 -0.7713 -1.4638 54dop C18 7315 4.033 3.509 3.313 -0.0532 -0.4803 -0.4033 54dop H31 7316 3.978 3.463 3.395 -0.0243 1.0282 0.4946 54dop H32 7317 3.979 3.593 3.270 2.7667 0.5121 -2.3131 54dop H33 7318 4.128 3.541 3.355 0.6094 -0.8664 -1.5568 54dop C17 7319 4.057 3.408 3.198 0.3347 0.1754 -0.1638 54dop H29 7320 4.114 3.320 3.228 -1.2076 -1.4038 -1.6299 54dop H30 7321 3.957 3.377 3.166 0.8652 -0.7060 -1.0163 54dop C16 7322 4.121 3.470 3.064 -0.6909 0.6151 0.0160 54dop H27 7323 4.072 3.559 3.025 0.2718 2.0370 1.9307 54dop H28 7324 4.220 3.511 3.085 -1.0355 1.0701 0.7660 54dop C15 7325 4.134 3.371 2.948 -0.2687 0.3754 0.2956 54dop H25 7326 4.039 3.331 2.911 0.5493 -2.1678 0.7364 54dop H26 7327 4.171 3.427 2.862 1.8818 -0.9127 0.3052 54dop C14 7328 4.235 3.261 2.969 0.0951 -0.2882 -0.0142 54dop H23 7329 4.333 3.295 3.003 -0.2584 0.6351 0.0793 54dop H24 7330 4.208 3.187 3.045 1.2591 -0.6804 0.0474 54dop C13 7331 4.255 3.189 2.829 0.8984 -0.2308 -0.0037 54dop H21 7332 4.161 3.165 2.778 2.1613 -0.2559 -2.5026 54dop H22 7333 4.305 3.267 2.771 -1.8632 0.8639 -1.0659 54dop C12 7334 4.345 3.061 2.828 -0.0558 -0.6878 0.1088 54dop H19 7335 4.436 3.086 2.883 -0.1574 -1.5213 0.6691 54dop H20 7336 4.300 2.979 2.883 0.6101 -0.4833 0.9854 54dop C11 7337 4.371 3.002 2.688 -0.8109 0.3588 0.0970 54dop H17 7338 4.413 3.084 2.629 -2.2845 1.9138 1.1011 54dop H18 7339 4.437 2.916 2.694 0.6721 1.4786 0.3557 54dop C10 7340 4.240 2.969 2.605 -0.2689 -0.2947 -0.2148 54dop H16 7341 4.167 3.049 2.592 -2.3706 -2.1402 -0.3692 54dop C9 7342 4.203 2.855 2.545 -0.3119 -0.2985 -0.1422 54dop H15 7343 4.107 2.860 2.494 -0.6537 1.7475 0.6278 54dop C8 7344 4.280 2.725 2.542 -0.3152 -0.2182 -0.3184 54dop H13 7345 4.330 2.709 2.637 -1.8964 1.1289 0.7900 54dop H14 7346 4.202 2.651 2.519 -0.1185 -0.2384 -0.9385 54dop C7 7347 4.390 2.712 2.428 0.0474 0.3842 -0.9414 54dop H11 7348 4.475 2.771 2.463 0.0932 0.8290 -1.7896 54dop H12 7349 4.432 2.611 2.423 2.1520 1.2394 -1.9155 54dop C6 7350 4.345 2.748 2.283 0.0393 -0.2643 0.2184 54dop H9 7351 4.253 2.696 2.256 0.8490 -0.0412 -3.3847 54dop H10 7352 4.314 2.853 2.290 -2.3806 -0.9737 0.9910 54dop C5 7353 4.451 2.711 2.180 -0.2186 0.0908 -0.2502 54dop H7 7354 4.553 2.738 2.209 0.7696 -3.4605 0.0926 54dop H8 7355 4.446 2.602 2.172 -0.8645 0.1477 -0.7116 54dop C4 7356 4.424 2.762 2.038 -0.0241 -0.3065 -0.0148 54dop H5 7357 4.340 2.706 1.996 0.4432 -1.2772 0.2999 54dop H6 7358 4.404 2.869 2.042 1.1117 0.0254 -1.7443 54dop C3 7359 4.537 2.734 1.942 -0.7524 0.0985 0.2998 54dop H3 7360 4.630 2.740 1.999 -1.9522 -1.6993 2.6296 54dop H4 7361 4.526 2.629 1.914 0.1273 -0.1335 0.8215 54dop C2 7362 4.548 2.835 1.830 -0.8140 0.4183 0.5820 54dop H1 7363 4.453 2.851 1.779 -0.1171 -3.3790 -2.3384 54dop H2 7364 4.587 2.928 1.873 0.8745 0.3822 -0.7484 54dop C1 7365 4.643 2.774 1.732 -0.7269 0.2673 -0.1647 54dop O1 7366 4.612 2.696 1.639 0.0021 0.1543 0.3622 54dop O7 7367 4.773 2.800 1.766 -0.3498 0.2151 0.3122 54dop C26 7368 4.877 2.745 1.683 -0.7846 0.2677 -0.8281 54dop H50 7369 4.856 2.643 1.647 -1.8489 -0.4650 1.6616 54dop H51 7370 4.871 2.797 1.587 -0.5615 0.4067 -0.7684 54dop C25 7371 5.007 2.759 1.755 -0.3238 0.3601 -0.5726 54dop C24 7372 5.135 2.712 1.674 0.1628 -0.3532 0.9379 54dop O4 7373 5.121 2.586 1.607 -0.2062 0.1897 -0.4842 54dop P1 7374 5.235 2.542 1.502 0.1543 0.0107 0.1311 54dop O2 7375 5.372 2.589 1.514 0.2930 0.6367 0.3717 54dop O3 7376 5.268 2.397 1.493 -0.8323 -0.1605 -0.1395 54dop O5 7377 5.152 2.591 1.371 -0.4051 0.1818 -0.0252 54dop C23 7378 5.218 2.574 1.243 -0.5243 -0.1796 0.0456 54dop C19 7379 5.121 2.614 1.133 -0.0553 0.2588 0.2505 54dop N1 7380 5.134 2.750 1.068 -0.1056 0.1525 -0.0640 54dop C20 7381 5.136 2.865 1.166 0.1113 1.0132 1.0059 54dop H36 7382 5.141 2.822 1.266 0.1013 -0.5177 0.3673 54dop H37 7383 5.051 2.930 1.146 -1.4272 -1.3913 -0.7601 54dop H38 7384 5.228 2.924 1.155 -0.0098 1.3345 1.7048 54dop C21 7385 5.017 2.769 0.978 0.2499 0.4119 -0.3518 54dop H39 7386 4.927 2.762 1.038 0.3593 0.8457 -0.1390 54dop H40 7387 5.032 2.695 0.899 0.2718 0.1220 -0.0817 54dop H41 7388 5.024 2.870 0.937 -3.3782 0.7679 -0.3561 54dop C22 7389 5.260 2.741 0.986 -0.0153 -0.5996 0.8351 54dop H42 7390 5.337 2.694 1.048 0.2837 -0.9779 0.1793 54dop H43 7391 5.305 2.837 0.962 1.0700 -0.6613 2.4754 54dop H44 7392 5.244 2.671 0.904 2.7862 -0.7281 0.2809 54dop H34 7393 5.115 2.538 1.055 -6.0771 1.7464 -1.2762 54dop H35 7394 5.024 2.616 1.184 1.7526 0.1049 4.0811 54dop H45 7395 5.312 2.629 1.240 -0.7870 0.3277 0.8478 54dop H46 7396 5.248 2.470 1.226 -1.9021 -0.9265 1.8154 54dop H47 7397 5.154 2.784 1.594 -1.8380 -0.3691 0.3739 54dop H48 7398 5.223 2.698 1.736 1.8375 0.3399 -1.1566 54dop H49 7399 5.030 2.861 1.788 -0.3817 -0.5176 2.4905 54dop O6 7400 5.002 2.673 1.876 0.2153 -0.2679 -0.0414 54dop C27 7401 4.977 2.743 1.985 0.0799 0.1541 -0.0938 54dop O8 7402 4.987 2.864 2.003 0.0267 -0.2261 -0.5169 54dop C28 7403 4.935 2.646 2.093 -0.2944 -0.2234 -0.7740 54dop H52 7404 4.971 2.548 2.062 0.3319 -1.0793 2.2767 54dop H53 7405 4.828 2.639 2.114 -0.2770 0.6338 -0.3521 54dop C29 7406 5.015 2.674 2.224 -0.1700 0.5639 0.1611 54dop H54 7407 4.975 2.768 2.266 -0.7229 0.7153 -0.6880 54dop H55 7408 5.122 2.681 2.206 -0.2306 -0.3377 -0.5949 54dop C30 7409 4.986 2.554 2.321 -0.3548 -0.4082 -0.3082 54dop H56 7410 5.034 2.464 2.283 -0.4637 -0.4318 -0.3845 54dop H57 7411 4.882 2.521 2.322 -0.5438 0.1800 -0.2399 54dop C31 7412 5.046 2.575 2.464 -0.1140 0.6555 0.0011 54dop H58 7413 5.032 2.677 2.499 1.6189 0.8607 0.1811 54dop H59 7414 5.154 2.559 2.465 -0.2637 -0.4220 0.0482 54dop C32 7415 4.995 2.471 2.572 0.1879 -0.0973 -0.1478 54dop H60 7416 5.015 2.365 2.554 0.5164 -0.1432 0.4804 54dop H61 7417 4.888 2.495 2.572 0.1407 -0.0099 -2.6237 54dop C33 7418 5.051 2.509 2.708 0.2854 0.2205 0.3788 54dop H62 7419 5.019 2.608 2.742 -0.4239 0.3099 -0.5409 54dop H63 7420 5.160 2.513 2.708 0.3183 -0.4146 -0.8488 54dop C34 7421 5.006 2.396 2.815 -1.5180 0.3871 -0.4908 54dop H64 7422 5.034 2.296 2.781 1.5287 0.6642 0.8920 54dop H65 7423 4.897 2.395 2.819 -1.5907 -0.7052 -2.0417 54dop C35 7424 5.061 2.429 2.956 -0.7420 -1.0285 -0.3409 54dop H66 7425 5.023 2.519 3.003 1.4145 -0.4702 0.4388 54dop C36 7426 5.157 2.357 3.019 0.3917 -0.0235 0.1812 54dop H67 7427 5.177 2.370 3.125 -0.3140 -2.7558 0.7293 54dop C37 7428 5.224 2.230 2.966 -0.9513 0.0378 -0.2610 54dop H68 7429 5.155 2.156 2.925 -0.9034 0.1156 -0.4827 54dop H69 7430 5.282 2.179 3.043 0.1140 1.4696 -0.0643 54dop C38 7431 5.328 2.266 2.855 -0.1252 0.3616 0.5257 54dop H70 7432 5.286 2.326 2.774 -0.4940 0.3715 0.7223 54dop H71 7433 5.367 2.173 2.812 0.2475 0.9121 -0.3620 54dop C39 7434 5.462 2.334 2.909 -0.0017 -0.0625 0.4973 54dop H72 7435 5.505 2.274 2.990 0.9918 0.8438 0.6725 54dop H73 7436 5.438 2.431 2.953 0.7362 0.2867 0.1521 54dop C40 7437 5.561 2.363 2.798 -0.1926 0.7498 -0.0051 54dop H74 7438 5.519 2.437 2.730 -2.3937 -1.6687 -1.4865 54dop H75 7439 5.562 2.270 2.740 -0.2384 -0.2606 1.5527 54dop C41 7440 5.695 2.402 2.852 0.1197 1.0203 0.9298 54dop H76 7441 5.766 2.383 2.771 -0.4332 1.6493 0.2741 54dop H77 7442 5.713 2.331 2.933 2.5222 -0.0547 -0.4379 54dop C42 7443 5.698 2.551 2.899 0.7977 0.3066 0.4342 54dop H78 7444 5.624 2.567 2.978 -0.6371 1.4226 -1.0818 54dop H79 7445 5.682 2.619 2.815 2.0175 -0.0128 -0.0770 54dop C43 7446 5.840 2.586 2.948 1.3068 0.6025 -0.2424 54dop H80 7447 5.913 2.593 2.867 1.5929 -0.6382 -0.1149 54dop H81 7448 5.882 2.506 3.009 0.3266 1.0599 1.0900 54dop C44 7449 5.849 2.716 3.030 0.1192 0.2778 0.2112 54dop H82 7450 5.809 2.804 2.979 0.7200 0.1009 -0.5889 54dop H83 7451 5.947 2.748 3.067 -0.8321 1.5332 1.7699 54dop H84 7452 5.793 2.696 3.121 -0.6881 2.2247 0.1897 55dop C18 7453 1.107 3.680 3.745 0.0868 0.0262 -0.1876 55dop H31 7454 1.116 3.614 3.831 -0.2795 -1.7555 -1.4615 55dop H32 7455 1.028 3.752 3.768 1.5203 2.0200 -1.2208 55dop H33 7456 1.197 3.739 3.726 0.3399 -0.8465 -1.8789 55dop C17 7457 1.081 3.587 3.618 -0.5115 0.3077 -0.2624 55dop H29 7458 1.024 3.498 3.648 0.4018 -0.6126 -1.1585 55dop H30 7459 1.021 3.635 3.540 -0.5596 -1.9964 -1.7630 55dop C16 7460 1.216 3.552 3.545 1.0166 0.0132 0.3666 55dop H27 7461 1.268 3.645 3.523 1.4796 -0.4079 -0.3827 55dop H28 7462 1.281 3.498 3.614 2.2429 -0.7232 -1.2950 55dop C15 7463 1.178 3.471 3.412 -0.0419 -0.1713 0.2711 55dop H25 7464 1.106 3.393 3.441 -0.7647 0.1907 -0.4920 55dop H26 7465 1.122 3.534 3.342 0.7226 0.3358 0.1018 55dop C14 7466 1.296 3.395 3.346 0.0805 -0.4312 0.1348 55dop H23 7467 1.369 3.467 3.311 -0.3964 0.0100 0.0445 55dop H24 7468 1.349 3.342 3.426 -1.6693 -2.2783 0.1627 55dop C13 7469 1.235 3.300 3.239 0.0119 0.2399 -0.1855 55dop H21 7470 1.158 3.236 3.282 -0.6344 -1.3367 -3.3834 55dop H22 7471 1.190 3.363 3.162 -0.7193 0.2058 0.2077 55dop C12 7472 1.356 3.226 3.186 0.1174 -0.1875 -0.6940 55dop H19 7473 1.415 3.296 3.127 0.1485 0.8395 0.5379 55dop H20 7474 1.419 3.196 3.270 -2.1571 1.8433 1.9195 55dop C11 7475 1.319 3.099 3.112 -0.4801 1.1762 0.0660 55dop H17 7476 1.269 3.033 3.183 -2.4046 1.3961 -0.9980 55dop H18 7477 1.247 3.119 3.032 -0.1612 -1.9979 -1.1922 55dop C10 7478 1.438 3.033 3.038 -0.0492 0.3719 0.3270 55dop H16 7479 1.477 2.946 3.089 -1.4896 0.9291 2.5213 55dop C9 7480 1.495 3.063 2.924 0.1580 0.4249 -0.4661 55dop H15 7481 1.579 3.003 2.887 0.6787 1.1209 -0.4336 55dop C8 7482 1.447 3.174 2.832 0.0525 0.2007 -0.0896 55dop H13 7483 1.399 3.254 2.888 1.3614 0.1795 1.0880 55dop H14 7484 1.536 3.223 2.792 -0.7153 1.0645 -0.7908 55dop C7 7485 1.366 3.116 2.712 -0.2787 0.3427 0.4469 55dop H11 7486 1.286 3.055 2.755 -0.9287 1.1274 0.3705 55dop H12 7487 1.316 3.198 2.662 -0.8942 0.2291 0.8715 55dop C6 7488 1.457 3.041 2.613 -0.0389 -0.9080 0.4072 55dop H9 7489 1.529 3.111 2.569 -0.9174 -1.7184 -2.5884 55dop H10 7490 1.509 2.957 2.657 0.2567 -0.1136 1.6085 55dop C5 7491 1.357 2.986 2.508 0.3681 0.1179 1.0383 55dop H7 7492 1.286 2.928 2.567 -0.2219 2.3112 2.6040 55dop H8 7493 1.295 3.062 2.462 1.1437 0.2306 0.1574 55dop C4 7494 1.428 2.896 2.401 -0.6512 0.4518 -0.4030 55dop H5 7495 1.507 2.958 2.358 0.6239 -0.0374 1.1553 55dop H6 7496 1.476 2.807 2.443 0.4318 1.2294 0.0502 55dop C3 7497 1.345 2.872 2.275 0.3820 -0.0771 -0.3232 55dop H3 7498 1.305 2.969 2.246 -0.6590 0.8990 3.7293 55dop H4 7499 1.391 2.839 2.182 -0.4401 -0.5959 -0.5625 55dop C2 7500 1.223 2.780 2.308 0.0237 -0.6489 -0.4231 55dop H1 7501 1.253 2.691 2.365 0.2461 0.4673 1.2989 55dop H2 7502 1.144 2.834 2.361 -0.2600 -1.6781 0.2267 55dop C1 7503 1.152 2.758 2.179 0.4163 -0.0862 1.2532 55dop O1 7504 1.098 2.843 2.110 -0.9125 -0.3998 -0.9403 55dop O7 7505 1.128 2.627 2.156 0.1619 0.9248 -0.5265 55dop C26 7506 1.023 2.595 2.049 0.2298 0.0864 -0.2890 55dop H50 7507 0.931 2.650 2.068 -0.2961 -0.8200 -0.1851 55dop H51 7508 1.069 2.633 1.957 0.3262 0.6632 -0.0095 55dop C25 7509 0.994 2.445 2.044 0.4854 0.1853 -0.4474 55dop C24 7510 0.907 2.403 1.920 -0.3447 0.0752 -0.4628 55dop O4 7511 0.798 2.496 1.886 0.4675 0.0149 0.2308 55dop P1 7512 0.749 2.492 1.731 0.1633 0.3862 -0.6693 55dop O2 7513 0.708 2.363 1.662 0.6603 0.1937 0.5735 55dop O3 7514 0.621 2.561 1.715 -0.0751 -0.5771 -0.4973 55dop O5 7515 0.875 2.551 1.661 -0.3610 0.0693 -0.1680 55dop C23 7516 0.918 2.516 1.530 -0.0558 0.4456 0.9450 55dop C19 7517 0.968 2.367 1.529 -0.5075 0.1087 -0.2370 55dop N1 7518 0.980 2.313 1.385 -0.4225 0.9228 -0.3067 55dop C20 7519 1.021 2.172 1.394 0.2995 0.5116 0.1806 55dop H36 7520 1.119 2.158 1.439 0.5147 -0.1867 -0.5004 55dop H37 7521 1.002 2.130 1.295 0.7252 1.5434 -0.3650 55dop H38 7522 0.960 2.121 1.469 -0.8538 -0.3583 -1.2877 55dop C21 7523 1.083 2.390 1.305 0.9248 -0.4679 -0.4014 55dop H39 7524 1.046 2.491 1.286 -0.7365 -1.0591 -0.4943 55dop H40 7525 1.100 2.348 1.206 0.2126 0.1971 -0.8206 55dop H41 7526 1.183 2.398 1.349 0.4093 1.6123 0.5150 55dop C22 7527 0.853 2.308 1.314 -0.3370 0.4897 0.0093 55dop H42 7528 0.818 2.406 1.280 0.0599 -0.0142 -1.9781 55dop H43 7529 0.776 2.271 1.382 -0.9463 1.5635 -0.0626 55dop H44 7530 0.866 2.243 1.228 -1.1966 0.6493 -0.2579 55dop H34 7531 1.069 2.357 1.568 -0.5719 -0.7219 -0.2772 55dop H35 7532 0.903 2.309 1.595 0.9230 2.0442 3.1738 55dop H45 7533 0.827 2.525 1.469 0.2789 -1.0322 0.1883 55dop H46 7534 0.996 2.587 1.501 1.3834 -0.8850 1.4414 55dop H47 7535 0.976 2.407 1.836 0.6630 0.6545 0.3676 55dop H48 7536 0.861 2.303 1.923 -1.7085 0.6148 -2.0190 55dop H49 7537 1.084 2.384 2.033 0.0092 -0.5375 -0.4203 55dop O6 7538 0.916 2.420 2.168 0.7905 -0.3060 0.4938 55dop C27 7539 0.915 2.297 2.216 -0.3374 0.4318 -0.0252 55dop O8 7540 0.988 2.210 2.161 0.4306 -0.6481 -0.4164 55dop C28 7541 0.822 2.287 2.333 0.1979 -0.0920 0.4998 55dop H52 7542 0.806 2.179 2.333 -0.0093 -0.1781 -2.8836 55dop H53 7543 0.726 2.334 2.313 -0.3636 -0.7775 1.5050 55dop C29 7544 0.897 2.347 2.452 0.5124 -0.3477 0.7293 55dop H54 7545 0.826 2.355 2.534 1.5811 -0.0430 1.6564 55dop H55 7546 0.914 2.453 2.431 -1.9869 -0.1152 -0.5027 55dop C30 7547 1.027 2.273 2.499 0.3591 -0.0941 -0.2313 55dop H56 7548 1.099 2.286 2.418 -0.9574 2.0204 -1.1381 55dop H57 7549 1.005 2.167 2.509 -1.8128 0.3181 -0.1172 55dop C31 7550 1.076 2.327 2.635 -1.0653 -0.1457 -0.5207 55dop H58 7551 1.161 2.266 2.668 0.0491 0.6689 -1.8107 55dop H59 7552 1.003 2.322 2.716 0.3899 -1.3810 0.7924 55dop C32 7553 1.117 2.480 2.623 0.3084 -0.2044 -0.8206 55dop H60 7554 1.027 2.542 2.623 0.3200 -0.1932 -0.5866 55dop H61 7555 1.164 2.502 2.526 1.4144 0.6812 -0.1071 55dop C33 7556 1.208 2.529 2.737 -0.0062 0.1447 0.2607 55dop H62 7557 1.304 2.478 2.723 0.5386 1.6025 -1.8594 55dop H63 7558 1.171 2.492 2.832 -1.5633 2.7624 0.7715 55dop C34 7559 1.220 2.686 2.722 -0.0154 -0.3923 0.0364 55dop H64 7560 1.134 2.741 2.763 0.4242 0.9354 -0.7851 55dop H65 7561 1.221 2.715 2.617 -0.4654 1.7238 0.5620 55dop C35 7562 1.349 2.728 2.791 -0.9297 -0.2546 0.4110 55dop H66 7563 1.430 2.764 2.727 -0.1119 0.6328 1.8847 55dop C36 7564 1.375 2.726 2.924 0.2055 -0.1670 -0.3848 55dop H67 7565 1.478 2.741 2.957 0.0816 -1.4901 0.6820 55dop C37 7566 1.282 2.683 3.036 -0.3809 -0.4146 0.2832 55dop H68 7567 1.184 2.652 3.000 -0.6339 0.2210 0.4328 55dop H69 7568 1.270 2.767 3.104 -2.2191 0.2712 -0.8236 55dop C38 7569 1.334 2.569 3.122 0.1477 0.1314 0.3066 55dop H70 7570 1.434 2.592 3.159 -0.9149 1.7644 2.3705 55dop H71 7571 1.348 2.479 3.062 -1.7419 1.2052 -1.8997 55dop C39 7572 1.244 2.534 3.243 0.0534 -0.0479 0.3172 55dop H72 7573 1.285 2.443 3.287 0.3821 -0.6336 -1.1648 55dop H73 7574 1.144 2.510 3.206 0.8319 -1.1169 -1.1621 55dop C40 7575 1.233 2.641 3.355 0.0839 -0.1562 0.3206 55dop H74 7576 1.236 2.744 3.321 -0.7959 0.3349 1.6479 55dop H75 7577 1.326 2.629 3.411 1.3666 -0.5181 -1.7774 55dop C41 7578 1.120 2.615 3.452 0.2056 -0.9402 -0.1442 55dop H76 7579 1.140 2.515 3.491 5.4108 -0.0098 0.2110 55dop H77 7580 1.024 2.622 3.399 0.5705 0.3896 -0.6634 55dop C42 7581 1.123 2.715 3.576 0.1164 0.1153 0.2947 55dop H78 7582 1.213 2.702 3.637 -1.6878 -1.1189 2.8855 55dop H79 7583 1.045 2.693 3.649 1.1494 0.4529 1.5429 55dop C43 7584 1.099 2.868 3.535 -0.2128 0.8811 0.2275 55dop H80 7585 1.171 2.903 3.461 0.2574 -2.6084 -1.1224 55dop H81 7586 1.117 2.936 3.619 1.3449 2.1191 -1.0499 55dop C44 7587 0.962 2.899 3.468 -0.4494 -0.0505 -0.1853 55dop H82 7588 0.958 2.865 3.364 0.8934 0.6381 -0.4798 55dop H83 7589 0.944 3.005 3.449 0.1642 -0.2474 -2.1368 55dop H84 7590 0.890 2.859 3.539 1.4456 1.3186 2.6551 56dop C18 7591 1.485 3.136 3.717 0.0038 -0.2941 0.3543 56dop H31 7592 1.536 3.229 3.689 1.4955 -0.7918 1.2820 56dop H32 7593 1.502 3.118 3.823 -0.3160 -2.2292 0.1158 56dop H33 7594 1.378 3.154 3.705 0.2224 1