dop 17917 1dop C18 1 1.346 4.780 3.125 -0.0944 -0.2236 -0.5754 1dop H31 2 1.252 4.760 3.074 -1.6538 -0.8614 2.3270 1dop H32 3 1.440 4.764 3.072 -0.0863 -0.8216 -0.3808 1dop H33 4 1.337 4.888 3.141 -1.2314 -0.4373 0.3216 1dop C17 5 1.352 4.713 3.267 0.1185 -0.6852 0.1509 1dop H29 6 1.253 4.707 3.311 -0.7885 -1.6906 -1.8686 1dop H30 7 1.374 4.610 3.238 1.5699 -0.7217 1.2921 1dop C16 8 1.454 4.769 3.361 -0.4635 0.4361 -0.1103 1dop H27 9 1.533 4.695 3.371 -1.4986 -0.8626 -1.0309 1dop H28 10 1.505 4.851 3.310 -0.3591 0.6883 0.4027 1dop C15 11 1.408 4.804 3.500 0.4205 -0.4346 0.3207 1dop H25 12 1.497 4.830 3.557 0.5596 -0.2265 0.0117 1dop H26 13 1.349 4.897 3.500 -0.3479 -0.9041 1.0983 1dop C14 14 1.331 4.693 3.582 -0.2623 -0.4845 0.5351 1dop H23 15 1.231 4.679 3.542 0.1414 -1.6396 -0.1403 1dop H24 16 1.391 4.603 3.564 1.2501 0.3345 1.2703 1dop C13 17 1.331 4.712 3.736 0.2723 -0.2654 0.3952 1dop H21 18 1.430 4.722 3.781 -0.4762 -0.2749 2.1521 1dop H22 19 1.280 4.802 3.770 2.0304 0.2446 1.8723 1dop C12 20 1.271 4.591 3.807 -0.0759 -0.5002 -0.5431 1dop H19 21 1.168 4.579 3.773 -0.9357 -0.3469 1.8083 1dop H20 22 1.313 4.497 3.770 -3.7826 -1.7176 -2.1423 1dop C11 23 1.280 4.588 3.963 -0.0302 0.3433 0.3400 1dop H17 24 1.384 4.581 3.996 -0.3436 -1.8420 1.0477 1dop H18 25 1.240 4.679 4.007 -1.4411 -0.4540 0.7758 1dop C10 26 1.214 4.466 4.016 0.5902 -0.1621 -0.5374 1dop H16 27 1.111 4.488 4.042 0.0330 0.2198 -2.8610 1dop C9 28 1.267 4.347 4.040 0.8006 -0.1125 -0.5975 1dop H15 29 1.205 4.279 4.097 0.0675 1.3361 0.3996 1dop C8 30 1.410 4.304 4.018 -0.2670 0.2501 0.0224 1dop H13 31 1.421 4.213 3.959 -0.8985 -1.3959 2.3346 1dop H14 32 1.462 4.383 3.963 0.8157 -0.5763 -0.1783 1dop C7 33 1.484 4.277 4.145 0.0868 0.6850 -0.0787 1dop H11 34 1.475 4.365 4.208 3.4325 0.5887 0.7207 1dop H12 35 1.429 4.198 4.196 1.1340 -0.4246 -0.6201 1dop C6 36 1.636 4.240 4.133 -0.8196 0.7570 -0.2778 1dop H9 37 1.634 4.169 4.051 -1.3058 1.1306 -0.5960 1dop H10 38 1.694 4.328 4.105 -2.6198 2.1965 0.2205 1dop C5 39 1.689 4.177 4.262 -0.1965 -0.5188 -0.7453 1dop H7 40 1.639 4.081 4.271 -1.6960 0.4203 2.0542 1dop H8 41 1.796 4.154 4.259 -0.3495 -1.3690 -0.2089 1dop C4 42 1.663 4.258 4.397 -0.5107 0.4716 0.7458 1dop H5 43 1.716 4.353 4.390 0.3849 -0.1688 -2.0151 1dop H6 44 1.556 4.277 4.415 -0.8343 0.7126 -1.2426 1dop C3 45 1.697 4.169 4.521 -0.3889 -0.1411 1.0030 1dop H3 46 1.636 4.079 4.534 -1.4360 0.5951 1.3840 1dop H4 47 1.803 4.145 4.516 -0.5518 -0.6170 -1.6510 1dop C2 48 1.676 4.244 4.648 -0.2920 -0.6282 -0.2003 1dop H1 49 1.732 4.336 4.633 1.2394 -1.7025 -1.4944 1dop H2 50 1.574 4.280 4.665 1.3528 3.4611 2.6529 1dop C1 51 1.737 4.177 4.762 -0.4886 -0.3157 -0.0935 1dop O1 52 1.808 4.231 4.842 0.5586 0.3726 -0.6480 1dop O7 53 1.696 4.047 4.781 0.2912 -0.0145 -0.3598 1dop C26 54 1.719 3.983 4.915 0.1912 -0.2246 -0.0091 1dop H50 55 1.698 3.876 4.902 0.3423 -0.7232 3.0322 1dop H51 56 1.823 3.987 4.949 0.1761 0.9863 -0.0744 1dop C25 57 1.621 4.044 5.018 -1.0877 -0.8891 0.2427 1dop C24 58 1.612 3.969 5.157 0.2229 -0.1421 -0.2296 1dop O4 59 1.532 4.045 5.256 0.1997 -0.2246 0.0153 1dop P1 60 1.497 3.983 5.395 -0.4476 0.0834 0.2127 1dop O2 61 1.353 3.949 5.403 -0.2292 0.0695 0.1132 1dop O3 62 1.578 3.862 5.425 -0.1113 -0.0370 -0.1450 1dop O5 63 1.536 4.107 5.491 0.0511 0.1035 -0.1118 1dop C23 64 1.651 4.189 5.462 0.2286 -0.3669 -0.2804 1dop C19 65 1.692 4.267 5.590 0.3682 0.5002 -0.1619 1dop N1 66 1.801 4.204 5.676 -0.0797 -0.0913 0.1683 1dop C20 67 1.921 4.180 5.596 -0.9925 0.4215 -0.2012 1dop H36 68 1.915 4.085 5.543 -0.0805 -0.2456 0.8299 1dop H37 69 2.008 4.172 5.662 -1.7196 -0.0782 0.7272 1dop H38 70 1.932 4.259 5.522 -0.0302 -1.2665 -1.9429 1dop C21 71 1.746 4.079 5.738 0.1904 -0.3974 -0.0105 1dop H39 72 1.703 4.022 5.655 0.1531 0.4663 -0.5977 1dop H40 73 1.666 4.112 5.804 0.6839 -1.7383 1.3235 1dop H41 74 1.823 4.022 5.791 -0.3462 -0.2606 0.9394 1dop C22 75 1.825 4.295 5.794 -0.6244 0.0238 -0.0339 1dop H42 76 1.732 4.293 5.851 -0.2477 1.1697 0.6459 1dop H43 77 1.858 4.394 5.761 -1.0728 0.5898 1.1799 1dop H44 78 1.912 4.258 5.849 0.4809 -0.6821 -2.1434 1dop H34 79 1.732 4.365 5.565 -0.5580 1.1175 0.7083 1dop H35 80 1.606 4.287 5.653 0.2949 -1.0970 0.2797 1dop H45 81 1.615 4.252 5.381 -1.5765 0.2677 0.9708 1dop H46 82 1.730 4.121 5.426 1.2389 -0.0873 1.3018 1dop H47 83 1.559 3.874 5.146 -0.9383 0.3265 1.0195 1dop H48 84 1.710 3.948 5.200 -0.7131 0.1235 2.1896 1dop H49 85 1.650 4.147 5.035 -0.8413 -0.9813 0.3824 1dop O6 86 1.484 4.060 4.968 -0.4166 0.5782 0.5326 1dop C27 87 1.410 3.948 4.938 0.4184 0.1930 0.0658 1dop O8 88 1.457 3.837 4.931 0.0725 -0.8470 0.2708 1dop C28 89 1.268 3.986 4.885 0.4446 0.3973 0.0470 1dop H52 90 1.208 3.895 4.883 0.4244 0.4134 -0.2618 1dop H53 91 1.216 4.048 4.958 -1.2635 -1.1897 0.2432 1dop C29 92 1.279 4.058 4.746 0.4475 -0.0796 -0.5381 1dop H54 93 1.373 4.021 4.704 0.4457 -0.8454 0.1006 1dop H55 94 1.270 4.167 4.752 -1.7908 -0.2217 -0.3486 1dop C30 95 1.160 4.016 4.657 -0.5682 -0.2372 -0.0882 1dop H56 96 1.075 4.027 4.725 0.8724 -1.1251 1.9367 1dop H57 97 1.178 3.910 4.636 -1.5957 -0.3238 -0.5970 1dop C31 98 1.137 4.092 4.529 -0.2587 0.0606 -0.8309 1dop H58 99 1.117 4.198 4.546 0.2351 0.0050 0.1850 1dop H59 100 1.041 4.053 4.497 0.1048 0.0706 -2.0001 1dop C32 101 1.244 4.085 4.419 0.1785 -0.0691 -0.7417 1dop H60 102 1.340 4.105 4.468 -0.0827 1.5709 -0.8616 1dop H61 103 1.223 4.162 4.345 0.3782 -0.3741 -1.1215 1dop C33 104 1.251 3.950 4.346 0.4538 0.4243 -0.1583 1dop H62 105 1.271 3.874 4.423 0.9533 0.9744 0.2580 1dop H63 106 1.338 3.950 4.281 0.1090 -0.0614 -0.6297 1dop C34 107 1.124 3.928 4.263 0.4744 0.2413 -0.6788 1dop H64 108 1.106 4.022 4.211 1.0079 0.9902 0.4466 1dop H65 109 1.040 3.908 4.329 0.7214 -1.9193 -0.9456 1dop C35 110 1.124 3.809 4.167 -0.1393 -0.2421 -0.1020 1dop H66 111 1.063 3.727 4.206 -0.3794 -0.3147 -0.6244 1dop C36 112 1.165 3.806 4.042 0.2065 0.5221 -0.6175 1dop H67 113 1.165 3.710 3.992 -0.3628 1.6501 -2.9552 1dop C37 114 1.245 3.913 3.975 0.5800 0.6075 0.0023 1dop H68 115 1.327 3.871 3.917 -0.2159 -0.9818 -0.0075 1dop H69 116 1.287 3.982 4.049 0.1984 0.9602 -0.1030 1dop C38 117 1.144 4.000 3.889 -0.1445 -0.0997 -0.0830 1dop H70 118 1.200 4.081 3.844 -2.5285 2.6813 1.6143 1dop H71 119 1.066 4.037 3.956 -1.3272 1.1845 -2.0784 1dop C39 120 1.076 3.921 3.772 0.0672 0.0899 -0.2292 1dop H72 121 1.049 3.825 3.815 2.5722 -1.3300 -1.6223 1dop H73 122 1.147 3.906 3.690 -1.4479 -0.5994 -1.4678 1dop C40 123 0.962 4.001 3.708 -0.3611 0.0010 -0.0528 1dop H74 124 1.001 4.096 3.671 -0.0902 -0.2277 -0.3532 1dop H75 125 0.872 4.013 3.769 -0.4621 1.3752 -0.4400 1dop C41 126 0.914 3.932 3.575 0.0183 -0.2577 -0.1880 1dop H76 127 0.993 3.925 3.500 -0.5003 2.0505 -1.0120 1dop H77 128 0.846 4.007 3.535 0.8965 0.5035 -0.2800 1dop C42 129 0.855 3.795 3.586 -0.1889 -0.5318 -0.3766 1dop H78 130 0.774 3.803 3.659 -0.0168 -3.4181 0.2453 1dop H79 131 0.914 3.711 3.622 -2.0303 -1.9792 -0.5786 1dop C43 132 0.795 3.736 3.456 0.4261 -0.2207 -0.0963 1dop H80 133 0.876 3.715 3.386 0.0901 -0.1475 -0.5145 1dop H81 134 0.722 3.803 3.410 -0.5386 -1.0383 0.2097 1dop C44 135 0.723 3.596 3.484 0.4760 -0.5765 0.1297 1dop H82 136 0.782 3.519 3.535 1.1463 0.3999 0.8729 1dop H83 137 0.680 3.555 3.393 2.6768 -0.6669 -0.9326 1dop H84 138 0.635 3.614 3.545 -0.3624 -0.2562 -1.1425 2dop C18 139 3.262 3.458 3.872 -0.3080 -0.0136 0.1671 2dop H31 140 3.325 3.512 3.802 1.4842 -2.3124 -0.0921 2dop H32 141 3.158 3.490 3.859 -0.0966 0.6239 0.0470 2dop H33 142 3.273 3.353 3.842 -0.6487 0.5631 -2.0993 2dop C17 143 3.305 3.488 4.016 0.2722 -0.2089 -0.1781 2dop H29 144 3.413 3.484 4.003 0.0339 -2.1335 -2.2924 2dop H30 145 3.267 3.587 4.042 0.0073 0.2041 -1.9786 2dop C16 146 3.268 3.373 4.118 0.7603 -0.0496 -0.0236 2dop H27 147 3.161 3.351 4.123 0.6263 0.8035 1.0262 2dop H28 148 3.312 3.279 4.083 0.4550 -1.4217 2.9910 2dop C15 149 3.327 3.402 4.260 0.1396 -0.6932 -0.3951 2dop H25 150 3.284 3.494 4.300 -0.4696 -0.4590 -1.5571 2dop H26 151 3.278 3.321 4.315 -0.5021 -1.8436 -2.5313 2dop C14 152 3.482 3.395 4.277 0.2322 -0.3159 -0.5035 2dop H23 153 3.529 3.355 4.187 1.7647 0.4287 -0.0846 2dop H24 154 3.521 3.497 4.282 0.3693 -0.4215 2.6896 2dop C13 155 3.523 3.314 4.405 0.1678 0.0676 0.1440 2dop H21 156 3.450 3.312 4.486 1.8855 -2.7310 1.7996 2dop H22 157 3.527 3.210 4.371 1.9352 0.1465 -0.0083 2dop C12 158 3.658 3.360 4.456 0.9674 0.1184 0.9389 2dop H19 159 3.739 3.340 4.386 -0.2820 -2.2969 0.0830 2dop H20 160 3.658 3.469 4.465 -0.1187 0.0275 2.6679 2dop C11 161 3.680 3.286 4.595 0.2042 0.1569 -0.4804 2dop H17 162 3.592 3.306 4.656 0.8224 0.4644 0.3386 2dop H18 163 3.681 3.178 4.581 -1.3467 -0.1200 1.1454 2dop C10 164 3.801 3.340 4.660 -0.5616 0.1030 -0.2258 2dop H16 165 3.784 3.429 4.720 1.8809 1.1165 -0.9301 2dop C9 166 3.922 3.290 4.655 -0.3593 -0.5639 -0.1473 2dop H15 167 4.007 3.341 4.699 -1.5004 1.2925 -0.0143 2dop C8 168 3.964 3.177 4.556 -0.1364 -0.4948 0.3262 2dop H13 169 3.879 3.132 4.503 0.3974 -1.1673 0.0334 2dop H14 170 4.039 3.210 4.485 1.0567 0.9726 2.1744 2dop C7 171 4.027 3.061 4.640 -0.0932 -0.1942 0.4797 2dop H11 172 3.947 3.023 4.703 -0.1051 -0.4026 0.3407 2dop H12 173 4.050 2.985 4.564 -1.9922 -1.0984 0.7617 2dop C6 174 4.152 3.101 4.716 0.1018 -0.6188 0.1442 2dop H9 175 4.207 3.166 4.648 -0.5233 1.2858 1.3843 2dop H10 176 4.109 3.157 4.799 1.9526 0.9642 0.0920 2dop C5 177 4.232 2.987 4.773 -0.4175 0.9691 0.0210 2dop H7 178 4.161 2.941 4.843 -0.3109 -0.1096 -0.5498 2dop H8 179 4.261 2.905 4.707 -1.9658 -1.1449 1.8096 2dop C4 180 4.353 3.035 4.848 0.2811 -0.0258 -0.3684 2dop H5 181 4.405 3.107 4.784 0.0081 0.7013 0.2110 2dop H6 182 4.311 3.080 4.938 0.9651 -0.4753 0.1819 2dop C3 183 4.443 2.922 4.904 0.0818 -0.3188 0.4103 2dop H3 184 4.380 2.835 4.923 -0.0072 -0.6334 -1.1928 2dop H4 185 4.490 2.871 4.819 -2.0349 -0.4834 -0.7324 2dop C2 186 4.545 2.963 5.012 -0.1564 -0.0730 0.0103 2dop H1 187 4.495 2.998 5.102 -0.4406 -0.9533 0.1988 2dop H2 188 4.592 2.870 5.045 1.0450 0.6865 0.4990 2dop C1 189 4.651 3.062 4.963 -0.1597 -0.0491 -0.7510 2dop O1 190 4.743 3.023 4.890 -0.9818 -0.3673 -0.2840 2dop O7 191 4.635 3.187 5.005 0.5276 -0.4140 -1.0617 2dop C26 192 4.733 3.284 4.967 -0.6015 -0.0112 0.5245 2dop H50 193 4.833 3.250 4.994 -0.1540 -1.1363 -2.1935 2dop H51 194 4.723 3.304 4.860 -0.8109 0.8607 0.6974 2dop C25 195 4.724 3.410 5.044 0.5355 0.2295 -0.4077 2dop C24 196 4.748 3.396 5.197 0.1647 0.1589 -0.0277 2dop O4 197 4.760 3.530 5.248 0.0608 -0.0346 -0.2990 2dop P1 198 4.688 3.589 5.379 0.2365 0.2298 0.0193 2dop O2 199 4.541 3.619 5.373 0.2089 0.3529 -0.3040 2dop O3 200 4.703 3.485 5.483 -0.1745 -0.0674 0.1647 2dop O5 201 4.770 3.718 5.414 0.3200 0.3331 0.3004 2dop C23 202 4.750 3.838 5.320 0.2444 0.0265 -0.0610 2dop C19 203 4.836 3.961 5.364 -0.4194 0.2313 -0.2511 2dop N1 204 4.790 4.028 5.489 -0.0935 -0.3920 0.1121 2dop C20 205 4.661 4.091 5.480 -0.4063 0.2625 -0.6177 2dop H36 206 4.589 4.009 5.475 -0.0544 -0.1237 0.4618 2dop H37 207 4.650 4.157 5.394 -3.3164 -0.9637 -1.3065 2dop H38 208 4.637 4.149 5.569 -0.6185 1.5438 -1.4725 2dop C21 209 4.891 4.140 5.525 -0.0162 -0.4706 -0.2720 2dop H39 210 4.882 4.227 5.460 -1.1621 1.2035 1.9858 2dop H40 211 4.983 4.081 5.524 0.8104 0.7777 -0.1078 2dop H41 212 4.865 4.174 5.625 2.1255 -3.3257 1.4305 2dop C22 213 4.797 3.924 5.604 -0.1566 -0.2697 0.8559 2dop H42 214 4.726 3.842 5.599 -0.3691 -0.0209 -1.0493 2dop H43 215 4.774 3.982 5.693 -1.1175 0.6191 0.0491 2dop H44 216 4.894 3.873 5.605 -1.3807 -2.7369 3.0813 2dop H34 217 4.940 3.928 5.367 -0.0453 0.9969 -2.5640 2dop H35 218 4.835 4.036 5.284 -2.1420 -0.9367 -1.3952 2dop H45 219 4.782 3.793 5.226 0.0925 -0.6868 0.2213 2dop H46 220 4.642 3.857 5.326 0.1175 -0.9952 1.3721 2dop H47 221 4.658 3.350 5.239 0.1535 0.6694 0.5150 2dop H48 222 4.840 3.336 5.193 0.9801 1.4340 -1.1966 2dop H49 223 4.801 3.482 5.016 0.3815 0.0805 -1.2207 2dop O6 224 4.590 3.460 5.023 0.0927 0.0117 0.2460 2dop C27 225 4.570 3.526 4.914 -0.1702 -0.4183 0.4001 2dop O8 226 4.648 3.539 4.821 -0.1321 0.6605 -0.0124 2dop C28 227 4.424 3.578 4.904 -0.1740 0.1335 -0.1509 2dop H52 228 4.424 3.676 4.951 -2.1079 0.6249 -1.0874 2dop H53 229 4.357 3.511 4.958 0.4456 -0.9037 -0.6263 2dop C29 230 4.375 3.563 4.761 -0.0160 0.2465 -0.8450 2dop H54 231 4.381 3.457 4.734 0.7915 -0.3952 1.6167 2dop H55 232 4.429 3.627 4.691 -0.7815 0.9745 -0.7997 2dop C30 233 4.225 3.600 4.756 0.0882 0.2398 0.1347 2dop H56 234 4.209 3.703 4.786 -5.1334 -0.5021 0.6919 2dop H57 235 4.174 3.534 4.826 0.2842 1.0028 1.0095 2dop C31 236 4.189 3.580 4.609 -0.2134 0.1044 -0.3757 2dop H58 237 4.190 3.475 4.580 1.0245 0.1992 -0.6981 2dop H59 238 4.261 3.632 4.546 0.7060 1.2996 1.5748 2dop C32 239 4.045 3.631 4.584 -0.3421 0.1645 0.6320 2dop H60 240 4.059 3.740 4.590 -0.5140 0.3082 -1.1756 2dop H61 241 3.976 3.599 4.662 -0.1940 1.9475 1.5550 2dop C33 242 3.982 3.590 4.450 0.3177 0.3957 -0.0856 2dop H62 243 3.882 3.633 4.440 0.1386 -0.0997 -0.4776 2dop H63 244 3.972 3.482 4.437 -3.4652 0.7032 -1.1597 2dop C34 245 4.074 3.638 4.337 1.0364 0.5894 -0.3142 2dop H64 246 4.173 3.593 4.342 0.3288 -1.0198 -0.0808 2dop H65 247 4.081 3.747 4.339 -3.0801 1.0475 2.4774 2dop C35 248 4.000 3.609 4.212 0.0238 -0.0521 -0.3643 2dop H66 249 3.926 3.686 4.191 -1.0697 -0.9424 0.1376 2dop C36 250 4.016 3.509 4.124 0.0012 0.0739 -0.3943 2dop H67 251 3.964 3.517 4.029 0.6891 0.9505 -0.7093 2dop C37 252 4.112 3.397 4.135 -0.5531 0.6970 -0.3438 2dop H68 253 4.192 3.420 4.205 -0.3083 -0.1359 -0.3309 2dop H69 254 4.163 3.368 4.043 -1.5271 0.4929 -0.8318 2dop C38 255 4.049 3.268 4.190 0.2096 0.3698 0.2210 2dop H70 256 3.978 3.296 4.267 -0.6027 -0.3304 -0.2632 2dop H71 257 4.129 3.201 4.222 -0.2916 -1.0283 -1.3371 2dop C39 258 3.974 3.200 4.074 -0.2977 0.1689 0.6378 2dop H72 259 4.047 3.168 3.999 0.0756 -1.7616 1.7825 2dop H73 260 3.902 3.260 4.017 -1.2516 -0.8340 0.7565 2dop C40 261 3.898 3.076 4.122 0.2878 -0.5723 0.1450 2dop H74 262 3.818 3.111 4.188 -1.5646 -0.7449 -1.8935 2dop H75 263 3.966 3.008 4.173 0.4311 -1.1482 -0.7942 2dop C41 264 3.835 3.011 3.998 -0.6679 -0.2340 0.9547 2dop H76 265 3.921 2.958 3.958 -0.0359 0.5287 1.2497 2dop H77 266 3.795 3.090 3.933 1.2468 -1.8338 -2.3919 2dop C42 267 3.738 2.894 4.016 0.1119 0.5318 0.5481 2dop H78 268 3.793 2.821 4.076 -2.9253 0.0507 3.0143 2dop H79 269 3.712 2.859 3.916 -0.7522 2.4737 0.0502 2dop C43 270 3.613 2.938 4.082 -0.3831 -0.5578 0.3524 2dop H80 271 3.629 2.957 4.188 1.1611 2.5127 -0.3121 2dop H81 272 3.543 2.854 4.083 -1.6792 0.4872 0.0985 2dop C44 273 3.530 3.053 4.013 -0.1862 0.3399 -0.7341 2dop H82 274 3.459 3.089 4.087 1.7028 0.6108 1.0426 2dop H83 275 3.496 3.015 3.917 -0.2116 -0.2178 -0.5050 2dop H84 276 3.586 3.144 3.989 0.1354 0.5190 0.6090 3dop C18 277 4.235 4.274 3.257 -0.3457 -0.1638 0.3531 3dop H31 278 4.335 4.242 3.285 -0.8736 -0.5457 1.9090 3dop H32 279 4.255 4.367 3.204 1.9329 -1.8661 -2.0123 3dop H33 280 4.196 4.208 3.180 -2.2163 -0.5417 1.5762 3dop C17 281 4.127 4.298 3.367 -0.0522 -0.4852 -0.9024 3dop H29 282 4.153 4.370 3.444 -0.1261 -1.1976 -0.1968 3dop H30 283 4.034 4.332 3.320 -0.2954 -0.0830 -0.1525 3dop C16 284 4.082 4.163 3.438 0.4041 -0.4160 0.2006 3dop H27 285 4.002 4.193 3.505 -1.2996 -2.2192 -0.9463 3dop H28 286 4.045 4.103 3.355 -2.1963 0.4179 0.6756 3dop C15 287 4.191 4.089 3.521 -0.0925 -0.3476 0.0969 3dop H25 288 4.172 3.981 3.523 -0.7973 -0.2601 -1.2318 3dop H26 289 4.279 4.096 3.456 1.2014 0.9947 1.8895 3dop C14 290 4.219 4.147 3.669 -1.2059 0.0730 0.7068 3dop H23 291 4.271 4.242 3.658 0.5488 -0.7837 1.1816 3dop H24 292 4.123 4.151 3.721 -1.1349 0.2186 0.8250 3dop C13 293 4.313 4.055 3.745 -0.4282 0.2902 -0.1736 3dop H21 294 4.273 3.953 3.745 -0.0150 0.0929 1.4038 3dop H22 295 4.410 4.059 3.696 -0.1605 1.3425 0.4021 3dop C12 296 4.346 4.112 3.885 0.0038 0.3276 0.0069 3dop H19 297 4.392 4.211 3.887 -0.3009 0.5431 4.0593 3dop H20 298 4.246 4.113 3.928 -0.1919 -3.8240 0.0706 3dop C11 299 4.444 4.026 3.976 0.1373 0.4590 -0.3110 3dop H17 300 4.540 4.009 3.926 0.5236 0.4148 0.4330 3dop H18 301 4.465 4.069 4.074 0.8137 -1.9958 0.7007 3dop C10 302 4.377 3.897 3.994 0.0193 0.7797 -0.8960 3dop H16 303 4.357 3.844 3.901 -0.1931 -1.8871 0.5852 3dop C9 304 4.336 3.838 4.104 0.0887 -0.2414 0.6826 3dop H15 305 4.288 3.741 4.097 1.5285 -1.0613 1.5624 3dop C8 306 4.361 3.884 4.251 -0.6902 0.2528 0.2420 3dop H13 307 4.353 3.798 4.318 0.6349 0.9851 1.3862 3dop H14 308 4.464 3.917 4.265 -1.2109 1.4859 1.3685 3dop C7 309 4.264 3.994 4.296 -0.6847 0.0805 0.1991 3dop H11 310 4.251 4.067 4.216 -0.7172 0.5677 0.6354 3dop H12 311 4.162 3.960 4.312 -0.6485 -0.7175 -1.1969 3dop C6 312 4.307 4.070 4.423 0.1605 -0.4780 0.1817 3dop H9 313 4.406 4.114 4.409 -1.0965 2.8121 0.5794 3dop H10 314 4.249 4.160 4.446 -0.7293 -1.3225 1.3969 3dop C5 315 4.324 3.991 4.553 -0.4163 0.3595 0.2236 3dop H7 316 4.223 3.954 4.574 0.3417 -1.0189 1.6336 3dop H8 317 4.386 3.903 4.533 0.4354 1.4534 -2.3165 3dop C4 318 4.384 4.063 4.673 -0.6993 -0.0937 0.7386 3dop H5 319 4.488 4.094 4.658 -0.7117 0.1950 1.2383 3dop H6 320 4.326 4.155 4.688 1.4091 1.4682 -0.1352 3dop C3 321 4.383 3.983 4.800 -0.4640 0.2934 0.0005 3dop H3 322 4.280 3.972 4.835 -0.3233 1.8111 0.9546 3dop H4 323 4.420 3.882 4.778 -2.0943 -0.1742 -0.7615 3dop C2 324 4.460 4.058 4.910 -0.4771 0.3879 -0.0618 3dop H1 325 4.565 4.071 4.881 0.4196 -1.9732 1.7917 3dop H2 326 4.413 4.154 4.930 -0.5238 0.6466 -1.2980 3dop C1 327 4.470 3.976 5.035 0.3591 0.7118 -0.5136 3dop O1 328 4.569 3.922 5.079 -0.0002 -0.4767 0.7608 3dop O7 329 4.351 3.965 5.094 0.5834 0.2296 -0.2239 3dop C26 330 4.332 3.914 5.226 0.0923 0.3933 0.2086 3dop H50 331 4.379 3.816 5.238 0.6039 0.8063 1.7989 3dop H51 332 4.377 3.982 5.298 -1.3683 1.4708 0.1483 3dop C25 333 4.176 3.916 5.250 0.7515 -0.0383 -0.0505 3dop C24 334 4.148 3.870 5.390 0.8068 -0.3965 -0.0665 3dop O4 335 4.005 3.873 5.423 0.4063 -0.4745 0.1500 3dop P1 336 3.941 3.828 5.560 0.2004 0.5742 0.3316 3dop O2 337 4.040 3.794 5.657 0.6058 -0.0627 -0.6807 3dop O3 338 3.839 3.908 5.634 -0.3517 0.2303 0.8349 3dop O5 339 3.882 3.691 5.506 -0.2899 -0.0293 -0.0045 3dop C23 340 3.778 3.631 5.571 0.6007 0.5707 -0.1087 3dop C19 341 3.791 3.475 5.554 0.4479 0.5201 -0.4992 3dop N1 342 3.898 3.405 5.635 1.1576 0.5654 -0.0489 3dop C20 343 3.893 3.434 5.781 -0.0708 -0.3734 -0.0069 3dop H36 344 3.960 3.364 5.831 -1.1035 -0.9254 0.6378 3dop H37 345 3.792 3.416 5.820 0.4821 -0.4118 1.4846 3dop H38 346 3.933 3.532 5.807 1.4654 -1.2512 1.1005 3dop C21 347 4.034 3.443 5.585 0.4051 -0.2215 0.0389 3dop H39 348 4.107 3.383 5.640 0.7555 -3.0264 -3.1083 3dop H40 349 4.058 3.549 5.595 -1.7064 0.1123 2.2829 3dop H41 350 4.041 3.406 5.482 -0.2704 0.3151 -0.2012 3dop C22 351 3.881 3.256 5.630 0.3265 -0.6324 -0.4392 3dop H42 352 3.869 3.225 5.526 -1.6339 -0.9398 -0.1614 3dop H43 353 3.785 3.244 5.680 -0.6909 0.5977 -1.9920 3dop H44 354 3.965 3.202 5.673 0.0679 -0.9391 -0.3166 3dop H34 355 3.702 3.426 5.593 0.9072 1.0844 1.3602 3dop H35 356 3.803 3.453 5.448 0.2913 2.0438 -0.8593 3dop H45 357 3.771 3.662 5.676 0.9394 -1.1412 0.4520 3dop H46 358 3.685 3.667 5.527 0.0031 -0.0377 0.6263 3dop H47 359 4.192 3.771 5.398 2.6612 0.4588 0.8645 3dop H48 360 4.202 3.932 5.462 -0.9449 0.6405 0.4113 3dop H49 361 4.136 4.017 5.257 -0.9630 -0.8183 4.3807 3dop O6 362 4.109 3.832 5.149 -0.2489 0.7378 -0.2294 3dop C27 363 3.984 3.868 5.100 0.0701 0.4121 -0.1798 3dop O8 364 3.920 3.968 5.134 -0.2164 0.2128 0.3355 3dop C28 365 3.942 3.770 4.992 0.0495 0.6592 0.0477 3dop H52 366 4.002 3.679 5.001 -0.4454 0.0885 -1.9453 3dop H53 367 3.975 3.813 4.898 -0.1893 -0.9832 -0.8254 3dop C29 368 3.789 3.740 4.992 0.2481 0.1242 -0.2713 3dop H54 369 3.751 3.738 5.094 0.0259 1.1405 -0.3273 3dop H55 370 3.777 3.639 4.951 1.5237 0.1256 -0.6728 3dop C30 371 3.710 3.847 4.907 0.0888 -0.3591 0.7086 3dop H56 372 3.776 3.881 4.827 -0.9652 -2.1019 -0.9892 3dop H57 373 3.681 3.933 4.968 -2.1636 0.7507 -1.6968 3dop C31 374 3.571 3.807 4.849 1.3106 -0.4058 -0.2608 3dop H58 375 3.521 3.883 4.790 -3.2846 -0.5398 2.9781 3dop H59 376 3.501 3.792 4.931 2.3955 -0.5462 0.6716 3dop C32 377 3.585 3.683 4.756 0.6059 0.6124 -0.4740 3dop H60 378 3.612 3.595 4.814 -1.5200 0.9297 1.1425 3dop H61 379 3.662 3.718 4.688 0.2164 4.2889 0.7300 3dop C33 380 3.451 3.637 4.683 -0.1832 0.3240 -0.2615 3dop H62 381 3.376 3.624 4.762 -0.7001 -2.2692 -1.0815 3dop H63 382 3.463 3.539 4.638 0.8662 0.2385 0.1817 3dop C34 383 3.396 3.736 4.577 -0.5101 0.2261 -0.0887 3dop H64 384 3.472 3.759 4.503 -0.5801 2.0684 0.3800 3dop H65 385 3.396 3.834 4.625 0.9315 1.9569 -3.3166 3dop C35 386 3.280 3.687 4.504 0.2404 -0.8491 -0.0107 3dop H66 387 3.291 3.583 4.475 0.4463 -0.8682 0.1347 3dop C36 388 3.167 3.751 4.480 -0.5741 -0.2544 0.0522 3dop H67 389 3.083 3.696 4.438 -0.9775 -1.3466 2.1636 3dop C37 390 3.125 3.886 4.531 -0.1905 0.3653 -0.4292 3dop H68 391 3.047 3.931 4.470 -0.9154 -1.1655 -0.6938 3dop H69 392 3.214 3.949 4.538 0.3850 -0.4653 -0.0784 3dop C38 393 3.065 3.878 4.674 0.2189 0.5233 0.0885 3dop H70 394 3.042 3.978 4.710 1.8599 0.6607 0.8657 3dop H71 395 3.146 3.852 4.742 -1.9790 -1.6125 2.0854 3dop C39 396 2.947 3.785 4.699 -0.1358 -0.1189 0.4351 3dop H72 397 2.972 3.678 4.700 -1.6903 -0.5072 0.2615 3dop H73 398 2.879 3.795 4.614 0.3061 1.1547 0.2122 3dop C40 399 2.883 3.816 4.834 -0.2655 0.7657 -0.0193 3dop H74 400 2.852 3.920 4.848 -2.8763 -0.1801 1.9360 3dop H75 401 2.964 3.799 4.905 -1.3062 -0.9497 0.8118 3dop C41 402 2.766 3.725 4.867 0.4525 -0.2544 -0.2069 3dop H76 403 2.726 3.756 4.963 0.1553 -1.2515 0.0067 3dop H77 404 2.812 3.629 4.890 0.5654 0.5267 3.4146 3dop C42 405 2.659 3.713 4.748 0.6512 -0.3585 0.2060 3dop H78 406 2.700 3.682 4.651 -0.7417 -1.2811 -0.1171 3dop H79 407 2.610 3.809 4.732 0.4523 -0.4880 0.0298 3dop C43 408 2.541 3.620 4.789 0.4749 -0.7088 0.0067 3dop H80 409 2.481 3.656 4.873 -1.1445 -0.3712 -1.2615 3dop H81 410 2.590 3.529 4.825 -3.0557 -2.9385 -0.3347 3dop C44 411 2.446 3.587 4.673 0.7156 0.1101 0.3355 3dop H82 412 2.509 3.543 4.595 0.6639 -0.0910 0.4065 3dop H83 413 2.401 3.680 4.638 0.1978 0.3290 1.5516 3dop H84 414 2.372 3.510 4.695 1.0133 0.0508 1.1492 4dop C18 415 0.451 4.601 4.412 -0.1318 -0.1967 -0.5293 4dop H31 416 0.352 4.642 4.435 0.1799 0.0982 0.3371 4dop H32 417 0.475 4.645 4.315 0.4832 0.4182 -0.1101 4dop H33 418 0.528 4.638 4.480 0.5991 -3.1118 0.4082 4dop C17 419 0.463 4.448 4.421 0.1058 0.0391 -0.5162 4dop H29 420 0.553 4.409 4.372 1.2550 -1.5843 2.6314 4dop H30 421 0.480 4.408 4.521 1.2884 1.3425 -0.1640 4dop C16 422 0.337 4.374 4.359 0.0015 0.1130 -0.4811 4dop H27 423 0.341 4.265 4.364 -1.4516 0.0021 -1.1358 4dop H28 424 0.251 4.412 4.414 0.9805 0.2727 0.9937 4dop C15 425 0.299 4.414 4.216 -0.2876 0.7138 -0.1316 4dop H25 426 0.264 4.518 4.220 1.4220 1.3018 1.3366 4dop H26 427 0.385 4.427 4.150 -1.0509 -1.2596 -1.6184 4dop C14 428 0.190 4.325 4.147 0.0072 0.7074 0.2284 4dop H23 429 0.211 4.223 4.180 0.6333 0.1972 -1.6100 4dop H24 430 0.097 4.360 4.193 -0.2780 0.2201 0.0224 4dop C13 431 0.198 4.338 3.990 0.5252 -0.3545 0.2983 4dop H21 432 0.175 4.437 3.949 -0.0165 -0.3405 0.6247 4dop H22 433 0.301 4.324 3.958 0.2658 1.4083 -1.4699 4dop C12 434 0.101 4.233 3.922 0.6507 0.9127 0.0944 4dop H19 435 0.127 4.234 3.816 1.2518 -0.4799 0.2167 4dop H20 436 0.115 4.133 3.962 3.7118 1.3864 0.3999 4dop C11 437 -0.049 4.275 3.940 -0.2905 -0.6049 -0.0633 4dop H17 438 -0.059 4.336 4.030 1.8250 -0.9687 0.4568 4dop H18 439 -0.078 4.340 3.856 1.3087 -0.9863 -0.9586 4dop C10 440 -0.148 4.165 3.959 0.0601 0.3180 0.2563 4dop H16 441 -0.190 4.120 3.870 -0.9806 -0.1059 0.9457 4dop C9 442 -0.177 4.106 4.073 0.5831 -0.3798 -1.4865 4dop H15 443 -0.247 4.022 4.078 0.6810 -0.4697 3.8300 4dop C8 444 -0.120 4.145 4.208 -0.3878 0.6921 -0.0999 4dop H13 445 -0.109 4.048 4.257 -2.2518 0.9072 0.8225 4dop H14 446 -0.014 4.169 4.199 -0.0296 -0.4709 0.8075 4dop C7 447 -0.200 4.244 4.294 -0.7483 0.7582 -0.2632 4dop H11 448 -0.197 4.342 4.247 -2.5393 0.3443 -1.3340 4dop H12 449 -0.304 4.208 4.296 -0.1721 -1.3478 4.2186 4dop C6 450 -0.142 4.250 4.439 -0.1962 0.1843 -0.0663 4dop H9 451 -0.125 4.152 4.483 -0.3705 -0.0057 -0.4203 4dop H10 452 -0.042 4.296 4.439 0.8456 -1.8992 1.6193 4dop C5 453 -0.244 4.322 4.524 0.4437 0.0441 -0.3784 4dop H7 454 -0.257 4.423 4.486 -2.3843 0.1168 0.5758 4dop H8 455 -0.343 4.278 4.514 1.1425 -2.0072 1.0080 4dop C4 456 -0.201 4.324 4.671 -0.1039 0.2966 -0.4351 4dop H5 457 -0.181 4.219 4.696 -1.2968 0.3860 1.0259 4dop H6 458 -0.108 4.379 4.682 -0.3114 0.7074 -0.7176 4dop C3 459 -0.304 4.393 4.762 0.2910 0.9043 -0.3297 4dop H3 460 -0.307 4.496 4.727 1.5604 0.6292 -1.3165 4dop H4 461 -0.402 4.347 4.749 0.4145 0.5152 0.0947 4dop C2 462 -0.260 4.391 4.913 0.5028 0.4354 -0.1640 4dop H1 463 -0.249 4.291 4.955 2.2936 0.4535 -0.5300 4dop H2 464 -0.162 4.439 4.919 1.3278 -1.0786 -0.8361 4dop C1 465 -0.361 4.468 5.002 -0.7075 -0.0639 0.6692 4dop O1 466 -0.345 4.584 5.032 -0.1579 -0.4203 -0.0916 4dop O7 467 -0.471 4.391 5.030 0.0036 -0.0291 -0.2468 4dop C26 468 -0.590 4.450 5.090 0.5301 0.0222 -0.3400 4dop H50 469 -0.561 4.531 5.158 -0.9596 -0.6673 1.1849 4dop H51 470 -0.662 4.482 5.014 0.2691 -1.7307 -0.8636 4dop C25 471 -0.671 4.345 5.174 -0.5051 -0.4716 0.3030 4dop C24 472 -0.566 4.270 5.264 -0.1014 -0.0572 0.5212 4dop O4 473 -0.636 4.198 5.360 0.1123 0.5779 0.6068 4dop P1 474 -0.709 4.272 5.478 0.1775 0.1638 0.2947 4dop O2 475 -0.706 4.190 5.600 -0.4965 -0.0260 0.4423 4dop O3 476 -0.643 4.390 5.512 -0.1637 -0.1059 0.4759 4dop O5 477 -0.851 4.304 5.406 0.0240 -0.1006 -0.4647 4dop C23 478 -0.965 4.224 5.440 -0.2001 -1.2195 -0.1802 4dop C19 479 -1.087 4.272 5.351 0.4067 -0.1054 -0.4606 4dop N1 480 -1.222 4.200 5.378 -0.4076 0.0069 0.5727 4dop C20 481 -1.331 4.260 5.302 0.6192 -0.0043 -0.2375 4dop H36 482 -1.322 4.256 5.193 -1.6659 -0.6073 -0.4501 4dop H37 483 -1.354 4.361 5.338 2.0483 0.6256 -1.0190 4dop H38 484 -1.416 4.193 5.315 -0.6269 1.0293 -2.4667 4dop C21 485 -1.246 4.202 5.522 -0.1597 -0.3328 -0.1059 4dop H39 486 -1.178 4.131 5.571 0.2968 0.7038 0.8168 4dop H40 487 -1.348 4.175 5.547 -0.2896 0.4287 0.2186 4dop H41 488 -1.224 4.303 5.558 -0.3502 -0.1805 -0.4115 4dop C22 489 -1.217 4.059 5.332 0.3424 -0.2983 -0.2923 4dop H42 490 -1.119 4.012 5.338 1.6199 2.1243 -0.8590 4dop H43 491 -1.250 4.060 5.228 0.0474 2.7153 -0.2637 4dop H44 492 -1.293 4.004 5.389 0.8250 0.2246 0.9007 4dop H34 493 -1.121 4.372 5.379 -0.6706 -0.6449 0.2363 4dop H35 494 -1.064 4.251 5.246 1.0512 -0.5944 -0.2282 4dop H45 495 -0.952 4.118 5.415 -2.0187 -1.4570 -0.2303 4dop H46 496 -0.990 4.224 5.547 -4.2272 -0.3760 -0.9797 4dop H47 497 -0.515 4.195 5.203 -0.8873 0.7675 -1.2050 4dop H48 498 -0.497 4.343 5.307 -2.4996 2.5904 0.1862 4dop H49 499 -0.737 4.404 5.238 -0.5538 -1.6530 1.3945 4dop O6 500 -0.752 4.255 5.094 -0.3636 -0.3767 0.4628 4dop C27 501 -0.871 4.301 5.048 0.2809 -0.6692 -0.1750 4dop O8 502 -0.895 4.423 5.060 -0.1850 0.2296 -0.0694 4dop C28 503 -0.947 4.202 4.967 0.3580 -0.0191 -0.1464 4dop H52 504 -1.051 4.191 4.998 0.8991 -1.1776 1.3971 4dop H53 505 -0.894 4.107 4.980 0.0846 -0.4015 -1.6100 4dop C29 506 -0.940 4.242 4.819 -0.3690 0.3245 -0.0954 4dop H54 507 -0.836 4.238 4.786 -0.6219 -1.6692 -0.7663 4dop H55 508 -0.981 4.342 4.801 -0.3988 0.7486 2.0452 4dop C30 509 -1.008 4.133 4.733 0.2861 0.1738 -1.0977 4dop H56 510 -1.106 4.115 4.777 0.2979 -1.1847 -1.5841 4dop H57 511 -0.948 4.042 4.745 -1.6713 -0.8786 1.8473 4dop C31 512 -1.021 4.165 4.583 -0.3936 0.9558 -0.0949 4dop H58 513 -0.922 4.195 4.547 0.1661 1.9407 2.0885 4dop H59 514 -1.103 4.236 4.572 -1.6398 -0.5434 -0.8149 4dop C32 515 -1.053 4.042 4.497 -0.4146 0.3915 0.1431 4dop H60 516 -1.139 3.991 4.541 -0.4970 -0.1706 -0.6530 4dop H61 517 -0.963 3.979 4.490 -0.7595 0.0480 -1.4954 4dop C33 518 -1.112 4.091 4.360 0.5691 0.0057 0.3490 4dop H62 519 -1.053 4.170 4.313 -2.3949 3.0751 1.3769 4dop H63 520 -1.200 4.153 4.381 1.7720 1.7421 0.4580 4dop C34 521 -1.159 3.980 4.263 -0.5465 -0.6478 -1.0114 4dop H64 522 -1.236 3.923 4.315 -0.0840 2.1309 3.1433 4dop H65 523 -1.069 3.920 4.246 -0.6805 -1.5234 1.1294 4dop C35 524 -1.212 4.049 4.139 0.2355 0.5577 0.3743 4dop H66 525 -1.316 4.081 4.151 0.0286 -0.0496 0.2260 4dop C36 526 -1.149 4.078 4.022 0.0038 -0.6757 -0.3567 4dop H67 527 -1.198 4.138 3.947 2.6918 1.1175 -0.8298 4dop C37 528 -1.020 4.008 3.983 -0.4769 0.3602 -0.2140 4dop H68 529 -0.962 3.973 4.069 -0.8628 -3.1469 -1.2264 4dop H69 530 -0.945 4.069 3.934 0.6981 -0.3817 0.5889 4dop C38 531 -1.050 3.881 3.897 0.4903 0.8293 -0.9737 4dop H70 532 -1.124 3.817 3.945 2.4972 -1.4966 -0.7901 4dop H71 533 -0.956 3.825 3.898 -0.7439 -1.3486 -0.1415 4dop C39 534 -1.082 3.917 3.748 0.2536 0.6723 -0.2835 4dop H72 535 -1.002 3.977 3.704 0.0156 0.3012 -1.2491 4dop H73 536 -1.173 3.977 3.736 -0.1127 -0.4573 -4.8119 4dop C40 537 -1.094 3.791 3.661 0.5596 0.3339 -1.0941 4dop H74 538 -1.188 3.737 3.680 1.6133 -1.9859 -2.0529 4dop H75 539 -1.010 3.723 3.675 0.9764 1.2401 1.3816 4dop C41 540 -1.097 3.826 3.512 0.1482 0.3365 -0.1801 4dop H76 541 -1.121 3.730 3.465 0.1520 0.2296 0.0352 4dop H77 542 -0.997 3.861 3.483 -0.4047 -0.6000 -3.7960 4dop C42 543 -1.194 3.932 3.468 -0.7105 -0.2054 -0.6598 4dop H78 544 -1.167 4.029 3.509 0.0209 -0.3846 -0.6976 4dop H79 545 -1.293 3.901 3.503 0.1068 -0.5580 1.5483 4dop C43 546 -1.195 3.949 3.323 -0.0625 -0.0963 0.0639 4dop H80 547 -1.214 3.862 3.261 -0.7019 0.1487 -0.0935 4dop H81 548 -1.092 3.976 3.296 0.6146 -3.2511 -0.9083 4dop C44 549 -1.291 4.069 3.285 -0.0830 0.1781 -0.4616 4dop H82 550 -1.276 4.163 3.338 1.8042 -0.8943 1.0358 4dop H83 551 -1.395 4.037 3.300 0.0337 0.4959 1.2608 4dop H84 552 -1.280 4.088 3.178 -0.1828 -1.3852 -0.7763 5dop C18 553 2.049 3.536 3.955 -0.0298 -0.6919 0.9388 5dop H31 554 2.034 3.644 3.961 1.1417 -0.5085 0.8937 5dop H32 555 2.033 3.519 3.848 -2.9253 -0.2279 1.2387 5dop H33 556 2.151 3.511 3.987 0.8461 -0.7616 -1.6350 5dop C17 557 1.935 3.479 4.031 0.0892 0.1888 0.1388 5dop H29 558 1.932 3.507 4.137 -3.1764 1.1295 -0.1142 5dop H30 559 1.842 3.520 3.992 -0.4696 -1.1324 0.0498 5dop C16 560 1.935 3.321 4.022 0.0750 0.2364 0.0234 5dop H27 561 1.914 3.297 3.918 -0.2276 -0.8091 0.3130 5dop H28 562 2.027 3.280 4.065 0.5773 1.3462 0.0348 5dop C15 563 1.812 3.276 4.104 0.0935 0.5987 0.0153 5dop H25 564 1.790 3.343 4.188 0.3604 0.8211 -0.0913 5dop H26 565 1.718 3.280 4.049 -1.1010 0.3021 1.9715 5dop C14 566 1.830 3.129 4.152 0.7178 -0.4253 -0.2182 5dop H23 567 1.859 3.069 4.066 -3.2262 -0.1630 -1.9374 5dop H24 568 1.914 3.136 4.222 0.3315 0.7055 0.1621 5dop C13 569 1.706 3.070 4.223 -0.5180 0.0584 -0.6015 5dop H21 570 1.620 3.086 4.158 -1.1732 -0.0819 0.2122 5dop H22 571 1.726 2.966 4.248 1.1747 0.4190 -0.3512 5dop C12 572 1.669 3.147 4.351 0.8429 0.3104 0.7925 5dop H19 573 1.758 3.133 4.413 0.4598 -2.1361 0.8969 5dop H20 574 1.645 3.250 4.322 0.0177 -0.6228 -2.2774 5dop C11 575 1.542 3.088 4.415 0.2894 -0.5955 -0.3343 5dop H17 576 1.519 3.157 4.496 -0.6393 -1.4613 0.1550 5dop H18 577 1.454 3.090 4.350 -1.0637 0.7734 1.4360 5dop C10 578 1.557 2.949 4.461 -0.8372 0.0613 0.1950 5dop H16 579 1.535 2.880 4.380 -0.3147 -0.4798 0.5121 5dop C9 580 1.593 2.909 4.585 0.7921 0.0319 0.5646 5dop H15 581 1.593 2.800 4.593 0.3201 -0.0350 -0.1981 5dop C8 582 1.618 2.995 4.713 0.3127 -0.0569 -0.3376 5dop H13 583 1.721 2.981 4.747 0.3967 0.0917 -0.5224 5dop H14 584 1.605 3.101 4.691 -1.2163 -0.4511 -1.5037 5dop C7 585 1.518 2.963 4.824 -1.1117 -0.0155 0.3846 5dop H11 586 1.517 2.855 4.839 -2.0292 -0.1032 -0.1795 5dop H12 587 1.561 3.004 4.916 -0.2297 -0.3012 0.1135 5dop C6 588 1.376 3.006 4.788 0.5718 -0.2786 0.0939 5dop H9 589 1.381 3.115 4.790 0.0867 -0.2571 0.4048 5dop H10 590 1.350 2.969 4.689 0.2054 -1.3258 0.5765 5dop C5 591 1.279 2.957 4.892 0.4494 0.3213 -0.0498 5dop H7 592 1.262 2.849 4.882 1.6648 -0.0641 1.5292 5dop H8 593 1.315 2.963 4.995 -0.3724 2.8827 0.1554 5dop C4 594 1.131 3.003 4.874 0.9471 -0.0427 -0.3011 5dop H5 595 1.092 2.982 4.774 -0.3656 2.6841 -0.4497 5dop H6 596 1.063 2.945 4.936 0.2835 0.0713 -0.9072 5dop C3 597 1.100 3.146 4.912 -0.2672 0.1250 0.0424 5dop H3 598 1.166 3.212 4.855 2.0062 -1.8687 0.2289 5dop H4 599 0.996 3.177 4.899 -0.0130 2.2142 2.1863 5dop C2 600 1.132 3.169 5.060 -0.1095 -0.4507 0.8030 5dop H1 601 1.063 3.099 5.108 -1.4476 1.1581 1.3287 5dop H2 602 1.236 3.148 5.086 -0.0245 -1.0505 0.0024 5dop C1 603 1.083 3.303 5.117 0.8060 -0.2337 -0.0172 5dop O1 604 1.151 3.396 5.157 -0.2042 0.1513 0.1423 5dop O7 605 0.944 3.312 5.111 -0.1049 -0.0625 -0.2005 5dop C26 606 0.877 3.426 5.166 -0.2623 0.1214 -0.3090 5dop H50 607 0.913 3.461 5.263 -1.6876 -0.5745 0.4966 5dop H51 608 0.881 3.509 5.095 -0.5976 1.0587 0.7377 5dop C25 609 0.735 3.369 5.186 -0.4262 -0.5194 0.1187 5dop C24 610 0.726 3.265 5.294 -0.7457 1.0366 -0.3800 5dop O4 611 0.596 3.208 5.305 0.1916 -0.2389 -0.0713 5dop P1 612 0.492 3.295 5.386 0.0597 0.3722 -0.2775 5dop O2 613 0.545 3.417 5.446 0.0727 -0.3235 0.6235 5dop O3 614 0.375 3.331 5.302 0.7981 -0.0579 -0.3095 5dop O5 615 0.458 3.199 5.502 0.5318 -0.2860 -0.6909 5dop C23 616 0.430 3.065 5.469 0.7917 -0.5273 0.3219 5dop C19 617 0.386 2.999 5.598 0.7375 0.5270 0.5147 5dop N1 618 0.334 2.850 5.571 -0.0038 -0.2552 -0.5760 5dop C20 619 0.222 2.848 5.473 -0.1839 0.2010 -0.0346 5dop H36 620 0.195 2.743 5.464 1.3682 -0.4121 1.5988 5dop H37 621 0.256 2.885 5.377 -1.5393 -1.7769 -1.3528 5dop H38 622 0.144 2.912 5.514 -1.9602 -0.7434 -1.7691 5dop C21 623 0.286 2.783 5.706 0.1547 0.6840 0.0339 5dop H39 624 0.188 2.821 5.734 -0.1119 1.6099 -1.9956 5dop H40 625 0.363 2.789 5.783 2.9022 -0.2896 -2.4352 5dop H41 626 0.274 2.677 5.683 0.5042 0.8225 -0.8435 5dop C22 627 0.442 2.760 5.504 -0.7654 -0.3972 0.7083 5dop H42 628 0.408 2.661 5.472 0.3042 0.5169 -3.8583 5dop H43 629 0.517 2.753 5.583 -0.5560 1.0401 0.6661 5dop H44 630 0.473 2.811 5.413 -2.6218 0.8537 0.7105 5dop H34 631 0.471 2.996 5.666 -0.1537 2.1883 1.7836 5dop H35 632 0.299 3.051 5.637 0.8168 3.4496 -2.6491 5dop H45 633 0.354 3.054 5.391 0.7991 -0.6197 0.3281 5dop H46 634 0.527 3.022 5.443 -0.0996 -2.1237 -0.4678 5dop H47 635 0.796 3.181 5.282 0.4150 2.1260 -1.7216 5dop H48 636 0.760 3.321 5.382 -0.4325 0.6311 -0.2420 5dop H49 637 0.669 3.454 5.208 -2.4802 -1.7049 -1.1299 5dop O6 638 0.684 3.309 5.068 -0.2028 -0.5969 0.0677 5dop C27 639 0.648 3.382 4.961 0.0179 0.4204 -0.6876 5dop O8 640 0.626 3.500 4.960 0.3300 -0.1855 0.0310 5dop C28 641 0.607 3.295 4.845 -0.5945 0.6690 -0.2470 5dop H52 642 0.558 3.361 4.773 0.1289 3.1224 1.3742 5dop H53 643 0.536 3.215 4.864 -0.3425 0.7399 1.0824 5dop C29 644 0.734 3.245 4.779 0.6375 0.0124 -0.1118 5dop H54 645 0.782 3.165 4.836 -0.3800 -0.6056 -0.1101 5dop H55 646 0.806 3.328 4.779 0.1810 0.5211 2.8632 5dop C30 647 0.696 3.201 4.634 -0.1498 0.1405 -0.3314 5dop H56 648 0.622 3.121 4.645 -0.5847 0.8379 3.0844 5dop H57 649 0.789 3.149 4.612 -0.5358 -1.0866 0.7527 5dop C31 650 0.660 3.305 4.524 0.0342 -0.6301 0.2828 5dop H58 651 0.745 3.365 4.490 -2.8717 2.9025 -1.4081 5dop H59 652 0.578 3.367 4.562 -0.8136 -0.8498 -1.1325 5dop C32 653 0.607 3.236 4.394 0.4179 0.9394 0.1481 5dop H60 654 0.547 3.146 4.405 0.4992 0.9258 0.4942 5dop H61 655 0.694 3.201 4.338 -0.3082 0.3744 -0.6502 5dop C33 656 0.522 3.344 4.315 -0.0783 0.1229 -0.1686 5dop H62 657 0.575 3.434 4.284 -0.5701 0.7761 0.8588 5dop H63 658 0.438 3.385 4.371 1.3845 3.6420 -0.3068 5dop C34 659 0.471 3.296 4.177 -0.6390 -0.2052 -0.6061 5dop H64 660 0.554 3.233 4.144 0.0734 -1.3186 2.9495 5dop H65 661 0.450 3.375 4.105 -0.6322 -0.3937 -0.8194 5dop C35 662 0.345 3.208 4.189 -0.1058 -0.5937 0.0207 5dop H66 663 0.365 3.107 4.223 0.7098 -0.7390 -0.8247 5dop C36 664 0.221 3.240 4.158 0.1506 0.1734 0.4683 5dop H67 665 0.151 3.159 4.175 0.3671 -0.3319 -0.8657 5dop C37 666 0.161 3.365 4.094 -0.3353 -0.0833 -1.0564 5dop H68 667 0.229 3.450 4.098 -1.1025 0.5264 -0.5188 5dop H69 668 0.069 3.401 4.141 1.2280 0.9952 1.4188 5dop C38 669 0.131 3.329 3.948 0.0897 -0.1024 -0.0781 5dop H70 670 0.221 3.311 3.888 0.0409 2.4544 -1.0763 5dop H71 671 0.090 3.421 3.904 -0.7018 -0.2120 0.4194 5dop C39 672 0.019 3.223 3.935 -0.5974 -0.4952 -0.6270 5dop H72 673 -0.063 3.248 4.002 -1.8862 -0.4206 -2.1458 5dop H73 674 0.063 3.128 3.967 1.6800 0.2751 -1.2640 5dop C40 675 -0.029 3.214 3.791 0.2485 -0.1788 -0.0931 5dop H74 676 -0.047 3.310 3.742 1.4684 0.0404 -0.1619 5dop H75 677 -0.125 3.164 3.784 -0.4695 1.1106 0.1169 5dop C41 678 0.060 3.128 3.700 0.1683 -0.1107 -0.0719 5dop H76 679 0.057 3.028 3.743 2.2756 1.1132 3.3008 5dop H77 680 0.164 3.157 3.717 0.6557 -1.5074 -0.5475 5dop C42 681 0.006 3.122 3.557 0.2496 0.1469 -0.4455 5dop H78 682 0.017 3.217 3.505 2.3006 0.2276 0.0509 5dop H79 683 -0.093 3.077 3.567 0.3352 0.2788 1.2892 5dop C43 684 0.088 3.019 3.474 -0.5262 -0.4592 -0.1142 5dop H80 685 0.089 2.925 3.529 1.4890 1.1559 2.9271 5dop H81 686 0.190 3.056 3.467 -0.2973 -0.6812 1.6201 5dop C44 687 0.047 3.012 3.330 0.6728 0.4938 -0.5161 5dop H82 688 0.048 3.113 3.291 0.8143 1.0037 0.7418 5dop H83 689 -0.050 2.962 3.325 -0.4588 2.5995 -0.6287 5dop H84 690 0.125 2.956 3.278 -0.6743 -1.9294 -0.0851 6dop C18 691 0.877 0.055 3.466 -0.5178 -0.8424 -0.1293 6dop H31 692 0.907 -0.011 3.384 -1.5305 -1.5313 0.0477 6dop H32 693 0.872 0.160 3.436 1.5454 -0.6467 0.0311 6dop H33 694 0.787 0.019 3.516 0.5348 -1.1827 1.5893 6dop C17 695 0.995 0.054 3.569 -0.9313 0.3236 -0.2743 6dop H29 696 0.992 -0.046 3.613 -0.9419 0.8082 0.8649 6dop H30 697 1.092 0.075 3.522 -0.5602 -0.6431 0.0306 6dop C16 698 0.969 0.153 3.683 0.5950 0.7178 0.7557 6dop H27 699 1.002 0.253 3.652 0.2574 0.5638 -0.1451 6dop H28 700 0.862 0.167 3.701 0.0874 -1.6991 -0.0333 6dop C15 701 1.031 0.107 3.818 -0.1986 -0.1584 0.0916 6dop H25 702 0.986 0.176 3.889 0.8302 -0.1634 0.7676 6dop H26 703 0.993 0.009 3.848 0.4351 0.0289 1.6236 6dop C14 704 1.183 0.099 3.827 -0.3546 -0.2772 -0.6850 6dop H23 705 1.237 0.045 3.749 -0.1286 -0.5007 -0.3778 6dop H24 706 1.223 0.200 3.815 -2.4854 0.6438 -0.4929 6dop C13 707 1.231 0.056 3.971 0.4045 -0.0155 0.8292 6dop H21 708 1.167 0.101 4.047 0.0818 1.3999 -0.2267 6dop H22 709 1.234 -0.052 3.983 -0.1758 -0.0545 0.6673 6dop C12 710 1.368 0.109 3.998 1.0045 -0.4773 0.4293 6dop H19 711 1.432 0.081 3.914 0.9713 0.5385 0.0402 6dop H20 712 1.353 0.217 4.005 0.6809 -0.4086 -0.8590 6dop C11 713 1.422 0.058 4.127 -0.4458 0.5055 0.1833 6dop H17 714 1.524 0.095 4.136 -0.6337 1.2975 -0.7715 6dop H18 715 1.376 0.105 4.214 2.9239 0.7374 2.0096 6dop C10 716 1.428 -0.098 4.132 0.1615 -0.5972 -0.5603 6dop H16 717 1.466 -0.146 4.042 -3.4387 -1.9136 -1.5559 6dop C9 718 1.370 -0.181 4.220 0.0286 -0.4192 -0.1328 6dop H15 719 1.389 -0.287 4.208 -0.2187 -0.3149 -1.6866 6dop C8 720 1.304 -0.136 4.347 -0.3060 0.3212 -0.1209 6dop H13 721 1.224 -0.066 4.323 -0.8903 -0.4494 -0.4752 6dop H14 722 1.258 -0.223 4.394 1.2399 0.8085 2.5275 6dop C7 723 1.407 -0.076 4.446 0.4266 0.4977 0.4790 6dop H11 724 1.435 -0.163 4.505 1.2441 1.0067 0.8631 6dop H12 725 1.500 -0.031 4.410 -0.6185 1.6285 -0.9470 6dop C6 726 1.337 0.030 4.533 -0.0603 -0.0295 0.2668 6dop H9 727 1.321 0.122 4.476 -0.5996 -0.0315 0.4103 6dop H10 728 1.241 -0.015 4.561 0.0648 0.7552 2.1050 6dop C5 729 1.392 0.054 4.673 0.2603 -0.2798 0.2561 6dop H7 730 1.323 0.111 4.735 -0.8541 -0.9249 -0.3474 6dop H8 731 1.413 -0.042 4.721 1.5476 -0.0816 0.1228 6dop C4 732 1.520 0.129 4.680 -1.0802 -0.5173 0.8607 6dop H5 733 1.593 0.109 4.602 1.9906 -0.8359 3.5791 6dop H6 734 1.489 0.233 4.671 -0.2187 -0.3528 -0.4508 6dop C3 735 1.597 0.097 4.813 -0.7324 -0.4372 -0.4945 6dop H3 736 1.532 0.099 4.901 1.5255 -0.1479 1.2548 6dop H4 737 1.625 -0.008 4.810 -0.9486 -0.7813 3.8559 6dop C2 738 1.727 0.172 4.833 0.1670 -0.2977 0.3395 6dop H1 739 1.798 0.146 4.754 -0.4061 -1.1748 0.0949 6dop H2 740 1.706 0.279 4.821 3.4917 0.6390 1.7474 6dop C1 741 1.817 0.135 4.950 1.1163 0.1002 -0.0246 6dop O1 742 1.858 0.214 5.031 0.2878 0.0166 0.1495 6dop O7 743 1.840 0.002 4.974 -0.2483 -0.1626 -0.8624 6dop C26 744 1.916 -0.033 5.093 -0.6572 1.0175 -0.2644 6dop H50 745 2.013 0.017 5.101 -1.0250 1.4634 2.2020 6dop H51 746 1.856 -0.015 5.183 -2.1405 -0.0915 -0.9890 6dop C25 747 1.947 -0.183 5.082 -0.0989 0.6832 0.1974 6dop C24 748 1.939 -0.248 5.223 -0.2205 0.6007 -0.3607 6dop O4 749 2.020 -0.170 5.316 0.2367 0.1934 -0.0110 6dop P1 750 2.000 -0.186 5.477 -0.3214 0.1978 0.7093 6dop O2 751 1.868 -0.136 5.519 0.8649 0.3425 -0.4635 6dop O3 752 2.027 -0.324 5.522 0.2142 -0.2544 -0.2997 6dop O5 753 2.118 -0.101 5.533 -0.6907 -0.1903 0.7133 6dop C23 754 2.114 0.042 5.512 0.7790 0.1026 0.3953 6dop C19 755 2.255 0.092 5.538 0.8315 -0.0938 0.2956 6dop N1 756 2.264 0.221 5.616 0.4132 0.2772 -0.1636 6dop C20 757 2.407 0.242 5.658 -0.5879 0.4745 0.5364 6dop H36 758 2.471 0.249 5.569 1.0670 -2.1514 1.3826 6dop H37 759 2.441 0.156 5.715 -0.5301 -1.6152 -2.3904 6dop H38 760 2.417 0.334 5.715 0.9567 -0.5240 1.9813 6dop C21 761 2.182 0.218 5.741 0.0209 0.0102 1.0340 6dop H39 762 2.234 0.152 5.812 0.9954 -2.0356 -1.4436 6dop H40 763 2.080 0.187 5.715 -0.4141 1.5474 0.8109 6dop H41 764 2.184 0.319 5.782 -2.3502 1.3374 -1.8194 6dop C22 765 2.223 0.333 5.525 -0.5049 -0.9761 -0.1807 6dop H42 766 2.233 0.422 5.587 0.7844 -0.9848 -0.3462 6dop H43 767 2.121 0.318 5.489 -0.0758 -0.6264 -1.5934 6dop H44 768 2.299 0.337 5.447 0.4956 -0.2339 0.8073 6dop H34 769 2.311 0.017 5.594 2.0560 0.9131 0.4575 6dop H35 770 2.302 0.104 5.440 -1.2661 -0.3524 -0.8128 6dop H45 771 2.087 0.066 5.409 0.6830 -1.0903 0.1352 6dop H46 772 2.032 0.084 5.570 0.4634 -0.9894 0.7663 6dop H47 773 1.836 -0.264 5.256 -0.1851 1.2023 0.0572 6dop H48 774 1.986 -0.347 5.215 0.6266 0.9245 0.4704 6dop H49 775 1.870 -0.230 5.020 -1.5805 2.9475 0.1845 6dop O6 776 2.066 -0.204 5.012 0.4445 -0.4806 0.1285 6dop C27 777 2.101 -0.324 4.962 -0.9646 0.4247 0.5703 6dop O8 778 2.036 -0.426 4.986 -0.3620 0.1895 -0.5357 6dop C28 779 2.225 -0.326 4.880 0.0882 1.0383 0.0129 6dop H52 780 2.294 -0.403 4.915 0.3742 1.9704 1.6046 6dop H53 781 2.278 -0.235 4.909 1.6494 0.1133 0.1535 6dop C29 782 2.200 -0.342 4.731 0.8564 -0.3764 0.2077 6dop H54 783 2.293 -0.319 4.678 0.4703 0.1446 -0.2522 6dop H55 784 2.138 -0.257 4.703 3.3115 2.0806 1.7607 6dop C30 785 2.113 -0.467 4.699 -0.1030 -0.3981 0.6936 6dop H56 786 2.007 -0.459 4.723 -0.2491 -0.3824 0.0749 6dop H57 787 2.158 -0.549 4.754 0.4125 -0.4683 0.1769 6dop C31 788 2.120 -0.517 4.552 0.5523 -0.8941 -0.0761 6dop H58 789 2.080 -0.434 4.494 -3.4773 -2.7555 -0.3490 6dop H59 790 2.045 -0.597 4.547 0.0589 -0.6678 2.2802 6dop C32 791 2.267 -0.553 4.516 -0.2245 0.9198 0.4768 6dop H60 792 2.302 -0.630 4.585 1.7046 0.0606 -1.3316 6dop H61 793 2.324 -0.460 4.510 -0.2381 0.8501 -1.3824 6dop C33 794 2.277 -0.609 4.368 0.4903 -0.5286 0.2143 6dop H62 795 2.215 -0.544 4.306 1.0238 1.3861 1.6017 6dop H63 796 2.226 -0.705 4.357 -2.5133 0.9987 -0.0360 6dop C34 797 2.426 -0.636 4.318 -0.0666 -0.1173 -0.2544 6dop H64 798 2.473 -0.711 4.382 0.6595 -0.7366 -1.4768 6dop H65 799 2.479 -0.541 4.331 -0.4479 0.1403 -0.5555 6dop C35 800 2.430 -0.679 4.171 -0.3760 -0.1818 -0.2496 6dop H66 801 2.435 -0.592 4.106 -0.4489 0.3259 0.4127 6dop C36 802 2.419 -0.805 4.124 0.2896 0.0578 0.3223 6dop H67 803 2.432 -0.807 4.016 1.4468 1.3723 0.4096 6dop C37 804 2.402 -0.934 4.192 -0.9658 0.2178 0.7737 6dop H68 805 2.360 -0.907 4.289 -1.0930 -1.9604 1.3702 6dop H69 806 2.497 -0.987 4.205 -0.5584 0.6259 -0.3893 6dop C38 807 2.305 -1.025 4.113 0.5425 0.5210 -0.0095 6dop H70 808 2.353 -1.047 4.018 -1.4141 -0.5806 -0.8066 6dop H71 809 2.215 -0.964 4.096 0.8301 1.2622 1.0300 6dop C39 810 2.259 -1.153 4.187 0.1788 -0.2997 0.2320 6dop H72 811 2.190 -1.207 4.123 -0.7602 -0.6523 1.4882 6dop H73 812 2.212 -1.118 4.280 0.3325 2.4424 -0.6294 6dop C40 813 2.385 -1.245 4.214 0.4604 -0.6042 0.3479 6dop H74 814 2.447 -1.203 4.293 0.4084 1.6330 -0.7038 6dop H75 815 2.446 -1.248 4.123 -2.7083 -1.8755 -1.9205 6dop C41 816 2.338 -1.388 4.254 0.3062 0.3843 0.2871 6dop H76 817 2.271 -1.433 4.181 -0.0893 -0.4585 1.1685 6dop H77 818 2.287 -1.383 4.350 -0.7911 -2.1369 -0.1035 6dop C42 819 2.462 -1.485 4.270 -0.4479 -1.3392 0.3412 6dop H78 820 2.513 -1.458 4.363 -0.4741 3.3171 -0.7501 6dop H79 821 2.535 -1.470 4.191 0.8137 1.3673 1.8597 6dop C43 822 2.420 -1.635 4.270 -0.2019 -1.2059 -0.3021 6dop H80 823 2.505 -1.701 4.288 -0.1508 -1.1920 -0.4930 6dop H81 824 2.383 -1.662 4.171 -0.1079 -0.4534 -0.5453 6dop C44 825 2.318 -1.664 4.383 0.2353 -0.4120 -0.3304 6dop H82 826 2.250 -1.579 4.387 1.7030 0.7353 1.4257 6dop H83 827 2.375 -1.681 4.474 0.8651 -0.5744 -0.7420 6dop H84 828 2.252 -1.750 4.369 -0.4616 0.2063 -0.9680 7dop C18 829 3.427 0.262 4.436 -0.0939 -0.3606 -0.3221 7dop H31 830 3.377 0.346 4.485 0.0322 -0.9020 0.7701 7dop H32 831 3.368 0.171 4.448 -1.1476 0.3640 0.1011 7dop H33 832 3.434 0.283 4.329 -0.5660 -1.0886 -0.4995 7dop C17 833 3.569 0.240 4.504 -0.0457 -0.4074 0.3805 7dop H29 834 3.616 0.338 4.506 1.8144 -1.2649 0.8802 7dop H30 835 3.550 0.202 4.605 1.4138 0.7244 1.1096 7dop C16 836 3.653 0.131 4.441 -0.2613 -0.6098 -0.5410 7dop H27 837 3.601 0.035 4.445 0.2527 -0.9017 -0.7501 7dop H28 838 3.654 0.152 4.334 1.4011 -2.0621 -0.8411 7dop C15 839 3.792 0.114 4.501 -0.3172 -0.2282 -0.4554 7dop H25 840 3.831 0.216 4.504 0.8900 -0.6645 2.7931 7dop H26 841 3.783 0.081 4.604 2.2007 -1.6445 -0.6177 7dop C14 842 3.900 0.020 4.436 -0.1643 0.2838 0.3774 7dop H23 843 3.911 0.061 4.335 -0.7173 -1.3654 -0.4063 7dop H24 844 3.998 0.023 4.483 0.4601 0.6075 -0.8938 7dop C13 845 3.860 -0.129 4.438 -0.3505 0.1094 0.1073 7dop H21 846 3.879 -0.158 4.541 0.6500 -0.5406 -0.2475 7dop H22 847 3.757 -0.141 4.403 -0.0262 0.7886 -1.1432 7dop C12 848 3.953 -0.196 4.339 -1.0242 -0.2320 -0.4706 7dop H19 849 3.941 -0.146 4.242 0.4846 -1.4266 -1.3239 7dop H20 850 4.055 -0.177 4.372 -0.7119 -2.7090 0.2298 7dop C11 851 3.948 -0.347 4.325 0.3476 -0.3310 -0.3266 7dop H17 852 4.046 -0.383 4.293 0.0992 0.8539 -2.5613 7dop H18 853 3.916 -0.382 4.424 -0.1584 2.6008 0.6433 7dop C10 854 3.836 -0.388 4.230 -0.2534 0.5160 0.2275 7dop H16 855 3.801 -0.486 4.260 -1.6557 0.6060 -1.0271 7dop C9 856 3.776 -0.318 4.129 0.1439 0.0990 0.1998 7dop H15 857 3.803 -0.214 4.113 -0.3866 0.4259 1.2803 7dop C8 858 3.653 -0.369 4.058 -0.0817 -0.0625 0.0651 7dop H13 859 3.633 -0.328 3.959 0.6077 -0.7071 -0.3442 7dop H14 860 3.659 -0.478 4.060 -1.4610 -0.2497 -2.2721 7dop C7 861 3.528 -0.339 4.145 -0.5652 0.6438 0.1645 7dop H11 862 3.445 -0.377 4.086 1.3573 -1.0306 -1.6177 7dop H12 863 3.540 -0.407 4.229 1.6180 -0.9308 -1.2970 7dop C6 864 3.510 -0.187 4.185 -0.0262 0.7251 -0.4263 7dop H9 865 3.577 -0.149 4.263 0.5621 0.9475 -1.0376 7dop H10 866 3.544 -0.120 4.106 -1.7420 -0.0723 -1.8857 7dop C5 867 3.364 -0.152 4.235 -0.3399 0.0929 0.3417 7dop H7 868 3.356 -0.047 4.260 -0.5274 0.1292 0.1335 7dop H8 869 3.316 -0.179 4.141 1.1984 0.0651 -0.4718 7dop C4 870 3.326 -0.247 4.348 0.0535 0.1736 -0.7741 7dop H5 871 3.217 -0.244 4.351 0.0221 -0.3160 -1.2405 7dop H6 872 3.338 -0.352 4.319 -3.1029 -0.0265 -1.6634 7dop C3 873 3.396 -0.213 4.480 -0.0080 0.6970 -0.0420 7dop H3 874 3.502 -0.197 4.460 -0.3060 1.6283 -1.0335 7dop H4 875 3.357 -0.120 4.522 -2.1243 -0.4431 0.6707 7dop C2 876 3.376 -0.314 4.583 0.3413 -0.0478 -0.7775 7dop H1 877 3.269 -0.337 4.588 0.5680 -1.4954 -2.0938 7dop H2 878 3.401 -0.419 4.566 -0.5989 -0.6669 1.2920 7dop C1 879 3.428 -0.263 4.715 -0.3916 -0.6103 1.1988 7dop O1 880 3.544 -0.257 4.745 0.0950 -0.1820 -0.0136 7dop O7 881 3.320 -0.229 4.798 0.6945 0.0321 0.3033 7dop C26 882 3.349 -0.173 4.926 -0.5958 -0.3323 -0.0405 7dop H50 883 3.266 -0.193 4.994 -0.4303 -1.1653 -0.0696 7dop H51 884 3.424 -0.229 4.982 -2.2429 -0.4923 2.1143 7dop C25 885 3.391 -0.023 4.922 -0.2959 0.3968 0.3910 7dop C24 886 3.436 0.022 5.060 0.2809 -0.0942 0.3607 7dop O4 887 3.319 0.010 5.149 0.7420 -0.0268 0.7849 7dop P1 888 3.323 0.085 5.285 -0.2269 0.3390 0.3145 7dop O2 889 3.216 0.043 5.372 0.1997 -0.0705 0.1166 7dop O3 890 3.450 0.038 5.352 0.5342 -0.1347 -0.7718 7dop O5 891 3.321 0.234 5.235 -0.1258 0.0102 0.0093 7dop C23 892 3.369 0.335 5.329 -0.4168 -0.8155 0.9258 7dop C19 893 3.389 0.478 5.257 -0.0113 -0.6028 -0.1259 7dop N1 894 3.492 0.479 5.152 -0.3790 -0.1831 0.4945 7dop C20 895 3.518 0.623 5.110 0.2156 0.5172 -0.2193 7dop H36 896 3.564 0.677 5.192 -0.5773 3.3577 -1.5206 7dop H37 897 3.419 0.664 5.089 0.0716 -0.1623 -0.9429 7dop H38 898 3.578 0.620 5.019 0.5146 0.3691 -0.0186 7dop C21 899 3.443 0.405 5.031 0.1749 -0.3472 0.1595 7dop H39 900 3.434 0.301 5.064 -0.5490 0.0510 1.2906 7dop H40 901 3.528 0.409 4.963 0.5972 0.3032 0.7119 7dop H41 902 3.350 0.450 4.995 -0.9303 -2.3870 0.3345 7dop C22 903 3.628 0.429 5.202 -0.3124 0.5557 -0.1748 7dop H42 904 3.655 0.485 5.291 -0.8702 -2.0557 1.7767 7dop H43 905 3.709 0.443 5.131 -0.2626 0.8002 -0.0696 7dop H44 906 3.622 0.324 5.232 0.1972 0.4421 -0.4592 7dop H34 907 3.300 0.523 5.214 -0.7815 -2.2140 -0.3037 7dop H35 908 3.424 0.550 5.331 -0.6355 -0.2880 -0.1318 7dop H45 909 3.294 0.346 5.408 0.7290 -0.7580 2.0416 7dop H46 910 3.458 0.300 5.383 -0.6421 -1.4507 0.9003 7dop H47 911 3.521 -0.042 5.088 0.2450 -0.9250 -1.3294 7dop H48 912 3.456 0.129 5.052 0.4205 -0.1914 -0.6144 7dop H49 913 3.471 -0.005 4.850 -1.4658 -0.0694 -1.0674 7dop O6 914 3.276 0.054 4.892 -0.1285 -0.8148 0.4566 7dop C27 915 3.295 0.176 4.846 -0.4281 -1.2176 -0.4375 7dop O8 916 3.406 0.222 4.824 0.5250 0.0580 0.6320 7dop C28 917 3.165 0.260 4.839 -0.2218 -0.1589 0.1426 7dop H52 918 3.174 0.350 4.899 -2.3671 -0.6811 1.3218 7dop H53 919 3.079 0.210 4.882 -0.7521 -0.4368 -1.1866 7dop C29 920 3.128 0.295 4.696 -0.3470 0.4553 -1.1487 7dop H54 921 3.206 0.357 4.653 -2.1034 2.8885 -1.0612 7dop H55 922 3.039 0.359 4.702 -0.8057 -0.1031 -1.8036 7dop C30 923 3.109 0.171 4.605 -0.3171 0.2300 -0.5147 7dop H56 924 3.031 0.105 4.644 1.4611 -1.0113 1.1206 7dop H57 925 3.200 0.111 4.614 0.0173 1.0124 1.9495 7dop C31 926 3.086 0.204 4.461 -0.2024 -0.4257 -0.1073 7dop H58 927 3.165 0.274 4.431 -0.5093 0.6172 1.4310 7dop H59 928 2.993 0.259 4.446 -0.2915 -1.0269 -2.1946 7dop C32 929 3.083 0.086 4.371 -0.7521 0.0497 0.3040 7dop H60 930 3.029 0.009 4.425 2.8117 0.1753 4.6270 7dop H61 931 3.183 0.044 4.354 -0.7896 0.4461 -1.0586 7dop C33 932 3.029 0.118 4.227 -0.3070 0.1119 -0.4671 7dop H62 933 2.941 0.183 4.238 -0.1146 0.4860 -1.1013 7dop H63 934 3.003 0.024 4.178 -2.1955 1.3841 -2.0847 7dop C34 935 3.128 0.200 4.143 -0.0887 -0.1857 -0.1314 7dop H64 936 3.220 0.141 4.132 -0.6733 -1.0281 -0.5910 7dop H65 937 3.151 0.290 4.201 -1.5980 0.3965 -0.4129 7dop C35 938 3.066 0.245 4.014 -0.2372 -0.3889 0.7777 7dop H66 939 2.994 0.323 4.036 -0.2110 0.1490 -0.8945 7dop C36 940 3.088 0.198 3.894 -0.2505 -0.4806 0.2871 7dop H67 941 3.035 0.246 3.812 0.0584 -1.6783 -0.6342 7dop C37 942 3.180 0.088 3.858 -0.4569 0.5632 0.1980 7dop H68 943 3.151 0.043 3.763 1.8101 0.8435 -0.7006 7dop H69 944 3.162 -0.002 3.917 -1.5652 -0.1271 -1.1219 7dop C38 945 3.335 0.116 3.855 -0.5674 -0.6718 -0.0448 7dop H70 946 3.370 0.150 3.953 1.6959 -3.2673 0.1826 7dop H71 947 3.359 0.200 3.790 -0.9668 1.2915 2.2062 7dop C39 948 3.424 -0.005 3.811 -0.0910 1.1593 0.1503 7dop H72 949 3.387 -0.035 3.713 -1.2653 1.3191 0.5243 7dop H73 950 3.431 -0.092 3.877 -0.3427 0.6384 -0.5043 7dop C40 951 3.568 0.047 3.773 0.6082 0.3620 0.2997 7dop H74 952 3.555 0.129 3.702 -3.2402 -0.3957 -0.0670 7dop H75 953 3.633 -0.030 3.731 -0.5785 -0.4681 -0.0526 7dop C41 954 3.651 0.090 3.894 -0.3167 -0.7105 -0.5006 7dop H76 955 3.640 0.011 3.968 -0.2444 -1.0351 -0.8335 7dop H77 956 3.602 0.178 3.938 0.3802 -2.1326 3.5597 7dop C42 957 3.803 0.104 3.877 0.3672 -0.0200 -0.4373 7dop H78 958 3.820 0.169 3.791 0.9412 -1.4442 -1.4507 7dop H79 959 3.843 0.006 3.851 -0.6715 -0.2988 -1.0768 7dop C43 960 3.874 0.156 4.003 -0.1359 -0.2292 -0.4692 7dop H80 961 3.856 0.072 4.070 1.2606 -1.6451 -1.7853 7dop H81 962 3.817 0.236 4.051 -2.8038 -0.6881 -2.5814 7dop C44 963 4.022 0.187 3.982 -0.1907 -0.5988 -0.0430 7dop H82 964 4.075 0.174 4.076 -0.9303 0.6476 0.5794 7dop H83 965 4.024 0.293 3.954 1.1070 -0.8451 -0.9761 7dop H84 966 4.058 0.129 3.897 -1.5962 -1.5697 0.0020 8dop C18 967 2.787 3.819 3.425 0.2612 0.4091 0.5928 8dop H31 968 2.765 3.764 3.516 0.0823 -1.1808 -0.3693 8dop H32 969 2.856 3.759 3.365 -0.6424 -1.1065 1.0096 8dop H33 970 2.689 3.819 3.377 -1.0467 -1.6297 3.0371 8dop C17 971 2.845 3.956 3.448 -0.0064 0.2065 -0.9713 8dop H29 972 2.891 4.008 3.364 1.4489 0.3366 -0.1276 8dop H30 973 2.763 4.018 3.483 0.0461 0.1514 -0.7440 8dop C16 974 2.958 3.955 3.558 0.1092 0.3917 0.3667 8dop H27 975 2.931 3.902 3.649 0.4944 -1.6756 -0.6617 8dop H28 976 3.045 3.903 3.516 -0.9904 -0.2564 -1.2093 8dop C15 977 3.009 4.096 3.584 -0.4016 -0.0327 -0.6025 8dop H25 978 3.095 4.104 3.651 1.9655 1.9155 -3.6312 8dop H26 979 3.053 4.132 3.491 0.2337 0.9689 0.0746 8dop C14 980 2.910 4.202 3.650 -0.0571 -0.4461 -0.3825 8dop H23 981 2.860 4.242 3.562 1.4707 1.4338 -0.4754 8dop H24 982 2.843 4.149 3.718 0.0153 0.7918 0.7046 8dop C13 983 2.983 4.320 3.728 0.0348 -0.0644 -0.7880 8dop H21 984 3.022 4.278 3.821 -2.4753 1.1721 0.9118 8dop H22 985 3.070 4.363 3.677 -0.5591 3.9830 1.2152 8dop C12 986 2.892 4.442 3.759 -0.4750 -0.2596 0.3182 8dop H19 987 2.945 4.511 3.825 0.4088 -1.2450 0.6874 8dop H20 988 2.886 4.499 3.667 0.5233 -0.5953 0.0267 8dop C11 989 2.754 4.404 3.821 -0.1754 -0.6781 -0.1317 8dop H17 990 2.691 4.344 3.755 -1.8543 0.4551 0.3743 8dop H18 991 2.757 4.343 3.912 -1.7660 0.5865 0.8292 8dop C10 992 2.680 4.531 3.854 0.0124 0.2949 -0.1911 8dop H16 993 2.635 4.586 3.772 0.6088 1.2925 0.1333 8dop C9 994 2.670 4.580 3.978 0.2110 -0.1183 0.0788 8dop H15 995 2.614 4.673 3.981 1.3753 0.6027 0.3605 8dop C8 996 2.721 4.529 4.108 -0.0997 0.7603 0.1559 8dop H13 997 2.636 4.545 4.175 1.4236 -1.0841 2.7044 8dop H14 998 2.738 4.421 4.120 -0.4809 0.4024 -2.0394 8dop C7 999 2.845 4.598 4.155 0.0756 0.3419 0.0520 8dop H11 1000 2.897 4.638 4.067 -0.7901 -1.7598 -1.5194 8dop H12 1001 2.818 4.680 4.221 1.3735 -0.8779 2.2390 8dop C6 1002 2.943 4.513 4.235 -0.2882 1.0266 -0.4342 8dop H9 1003 2.965 4.413 4.196 0.2064 0.1552 1.8830 8dop H10 1004 3.045 4.551 4.220 1.9412 -3.4087 1.5161 8dop C5 1005 2.911 4.504 4.389 -0.0504 0.0505 0.1235 8dop H7 1006 2.910 4.604 4.434 2.4978 1.2424 -2.0823 8dop H8 1007 2.812 4.464 4.408 0.1202 0.4179 1.9927 8dop C4 1008 3.016 4.422 4.466 0.2997 -0.0143 -0.0913 8dop H5 1009 2.987 4.317 4.457 -0.3848 0.1831 -0.2785 8dop H6 1010 3.114 4.432 4.419 -0.5864 0.7863 -1.8377 8dop C3 1011 3.030 4.464 4.615 0.7590 -0.0610 0.6211 8dop H3 1012 3.068 4.566 4.624 -0.4739 0.3355 1.6506 8dop H4 1013 2.928 4.484 4.647 0.6756 1.6811 -0.5734 8dop C2 1014 3.104 4.372 4.710 -0.3139 -0.4549 -0.0100 8dop H1 1015 3.068 4.270 4.722 0.3124 -0.4690 2.2683 8dop H2 1016 3.209 4.374 4.680 0.2511 -1.6527 1.7331 8dop C1 1017 3.111 4.434 4.851 0.5429 -0.0010 -0.6180 8dop O1 1018 3.020 4.437 4.933 -0.5639 -1.0180 -0.2491 8dop O7 1019 3.236 4.467 4.879 -0.1106 0.0648 0.0691 8dop C26 1020 3.282 4.483 5.017 -0.1855 -0.1509 -0.5372 8dop H50 1021 3.380 4.534 5.018 0.1354 -0.7422 0.6437 8dop H51 1022 3.211 4.545 5.072 1.2860 0.0265 1.2782 8dop C25 1023 3.292 4.350 5.097 0.4138 0.2320 -0.2429 8dop C24 1024 3.291 4.369 5.245 -0.0668 -0.1380 0.7758 8dop O4 1025 3.356 4.489 5.283 0.1945 0.1242 0.2739 8dop P1 1026 3.383 4.513 5.434 -0.0583 -0.2525 0.1853 8dop O2 1027 3.393 4.384 5.513 -0.4526 -0.6402 0.0811 8dop O3 1028 3.499 4.608 5.459 1.1528 -0.1726 1.2081 8dop O5 1029 3.254 4.595 5.486 -0.4951 0.1397 0.0010 8dop C23 1030 3.222 4.723 5.423 0.0905 -0.7985 1.0011 8dop C19 1031 3.097 4.785 5.482 -0.6410 0.2415 0.8106 8dop N1 1032 3.089 4.786 5.630 0.1230 -0.5493 0.2737 8dop C20 1033 3.059 4.647 5.672 -0.4302 0.1013 -0.2713 8dop H36 1034 2.984 4.659 5.750 -0.0985 4.3001 -0.3524 8dop H37 1035 3.148 4.603 5.717 0.7347 0.8957 -1.6863 8dop H38 1036 3.027 4.584 5.590 -2.7406 2.2521 -1.1537 8dop C21 1037 2.975 4.874 5.682 -1.0930 -0.4308 0.4108 8dop H39 1038 2.887 4.832 5.633 -0.3535 0.0138 -1.3840 8dop H40 1039 2.989 4.978 5.650 0.4177 -1.0114 -0.9723 8dop H41 1040 2.970 4.869 5.791 -1.2013 -0.7451 0.3893 8dop C22 1041 3.217 4.840 5.696 0.7848 -0.1071 -0.3812 8dop H42 1042 3.207 4.841 5.805 0.7486 0.8068 -0.3905 8dop H43 1043 3.237 4.941 5.660 1.4678 0.0715 0.4473 8dop H44 1044 3.300 4.774 5.668 0.9787 -0.0808 0.1209 8dop H34 1045 3.091 4.891 5.461 -1.5851 0.3836 1.7111 8dop H35 1046 3.014 4.736 5.430 -1.7769 3.0901 -0.2346 8dop H45 1047 3.309 4.790 5.424 -0.1341 -0.5107 1.3032 8dop H46 1048 3.204 4.693 5.320 -0.4712 -1.2939 1.2426 8dop H47 1049 3.183 4.376 5.264 -0.5825 -1.1914 -1.4031 8dop H48 1050 3.338 4.283 5.293 3.7984 1.4937 0.2432 8dop H49 1051 3.212 4.279 5.073 0.5269 0.6223 -1.9112 8dop O6 1052 3.417 4.295 5.062 -0.2232 -0.2713 -0.3078 8dop C27 1053 3.423 4.226 4.950 0.2382 0.4544 -0.4597 8dop O8 1054 3.318 4.179 4.898 -0.4992 -0.2899 0.5493 8dop C28 1055 3.561 4.203 4.895 0.5251 -0.2339 0.2413 8dop H52 1056 3.589 4.098 4.888 0.2115 -0.3777 0.9546 8dop H53 1057 3.627 4.259 4.962 -0.2306 1.4415 -0.3567 8dop C29 1058 3.567 4.275 4.754 0.8538 1.0340 0.3648 8dop H54 1059 3.672 4.293 4.729 0.0453 1.1928 -3.5887 8dop H55 1060 3.516 4.372 4.765 1.8091 1.5926 -0.0176 8dop C30 1061 3.504 4.201 4.638 0.2276 -0.0961 0.2136 8dop H56 1062 3.407 4.162 4.668 -1.1797 3.6535 1.1184 8dop H57 1063 3.574 4.120 4.615 1.1762 0.8736 -0.4413 8dop C31 1064 3.496 4.292 4.514 1.0430 -0.3188 -0.0627 8dop H58 1065 3.596 4.329 4.490 2.0518 -0.7889 2.9762 8dop H59 1066 3.413 4.361 4.530 0.0756 -1.7998 1.7715 8dop C32 1067 3.450 4.209 4.391 -0.0333 0.2208 0.1702 8dop H60 1068 3.364 4.148 4.422 -1.3059 1.3814 -0.9258 8dop H61 1069 3.526 4.140 4.354 -0.0397 0.3924 -0.1662 8dop C33 1070 3.408 4.309 4.283 -0.2683 -0.2902 0.7248 8dop H62 1071 3.498 4.367 4.262 1.0735 -2.1210 1.1899 8dop H63 1072 3.333 4.380 4.320 -1.0855 0.4168 -2.0568 8dop C34 1073 3.354 4.240 4.153 0.0235 -0.4401 0.1874 8dop H64 1074 3.287 4.161 4.188 1.2332 -2.8677 -2.5544 8dop H65 1075 3.434 4.193 4.095 1.1145 0.0648 1.2341 8dop C35 1076 3.283 4.341 4.062 0.7524 -0.8430 -0.1950 8dop H66 1077 3.179 4.363 4.083 0.3144 -3.3801 0.7536 8dop C36 1078 3.337 4.403 3.958 -0.5361 1.0345 0.7050 8dop H67 1079 3.268 4.463 3.899 -1.1207 1.2863 1.6190 8dop C37 1080 3.478 4.377 3.903 0.1535 0.2918 0.1122 8dop H68 1081 3.552 4.335 3.972 -0.0954 -0.6080 -0.1469 8dop H69 1082 3.524 4.466 3.860 2.3189 0.0632 1.7979 8dop C38 1083 3.474 4.276 3.781 -0.3340 -0.0012 0.0578 8dop H70 1084 3.410 4.189 3.794 0.0091 -0.2859 -0.1585 8dop H71 1085 3.574 4.234 3.774 0.4041 0.4387 4.6362 8dop C39 1086 3.423 4.339 3.647 -0.7054 -0.6988 -0.2180 8dop H72 1087 3.488 4.417 3.606 0.4282 -0.7894 1.3232 8dop H73 1088 3.328 4.385 3.676 0.8309 1.2674 2.0607 8dop C40 1089 3.406 4.237 3.535 -0.0626 -0.5386 0.4519 8dop H74 1090 3.330 4.164 3.563 0.5125 -1.0767 0.6443 8dop H75 1091 3.496 4.193 3.491 0.1882 -0.2246 0.6478 8dop C41 1092 3.352 4.323 3.415 -0.6312 0.0927 -0.1773 8dop H76 1093 3.421 4.391 3.364 -0.4991 0.7775 0.8757 8dop H77 1094 3.279 4.394 3.456 0.6320 2.2542 -1.4755 8dop C42 1095 3.300 4.234 3.302 0.2116 0.1433 -0.3821 8dop H78 1096 3.221 4.173 3.344 0.3492 0.3316 0.1566 8dop H79 1097 3.383 4.172 3.266 0.7809 1.2548 -1.0685 8dop C43 1098 3.256 4.321 3.183 -0.7185 0.1755 0.2308 8dop H80 1099 3.208 4.250 3.116 2.3941 -0.4864 -1.4474 8dop H81 1100 3.343 4.364 3.133 -0.6250 0.2425 0.4481 8dop C44 1101 3.160 4.435 3.219 0.4420 0.3173 -0.1045 8dop H82 1102 3.069 4.392 3.262 2.2030 -3.8116 -0.1057 8dop H83 1103 3.133 4.498 3.134 1.8119 0.0019 -0.8032 8dop H84 1104 3.201 4.504 3.293 0.7640 0.4251 -0.3803 9dop C18 1105 0.593 4.920 3.357 -0.7664 -0.2959 -0.1608 9dop H31 1106 0.655 4.864 3.427 0.8212 0.4072 -0.9546 9dop H32 1107 0.655 4.965 3.279 -0.5974 0.7641 0.5689 9dop H33 1108 0.528 4.844 3.313 0.9839 -0.1733 -3.2614 9dop C17 1109 0.515 5.036 3.415 -0.2259 -0.2697 -0.5957 9dop H29 1110 0.577 5.123 3.438 -2.8504 1.6987 -0.4941 9dop H30 1111 0.438 5.079 3.351 0.6446 2.3303 -0.0350 9dop C16 1112 0.446 4.983 3.547 -0.1690 -0.8562 0.0792 9dop H27 1113 0.368 4.918 3.508 -1.0862 0.3464 -0.1246 9dop H28 1114 0.510 4.918 3.607 0.4220 -1.2898 -0.9890 9dop C15 1115 0.401 5.102 3.637 0.3189 -0.5095 -0.8063 9dop H25 1116 0.397 5.070 3.741 0.1576 1.0424 -0.3045 9dop H26 1117 0.487 5.168 3.648 -0.9106 0.7024 3.2451 9dop C14 1118 0.277 5.190 3.602 0.8687 -0.3965 0.1552 9dop H23 1119 0.261 5.276 3.667 -1.3251 1.2023 -2.2546 9dop H24 1120 0.294 5.246 3.509 1.2859 -2.3506 -0.9893 9dop C13 1121 0.144 5.110 3.589 -0.5904 0.3626 0.0929 9dop H21 1122 0.076 5.179 3.539 0.7789 1.3750 -0.4534 9dop H22 1123 0.159 5.029 3.517 1.8904 -1.3676 2.3409 9dop C12 1124 0.094 5.070 3.729 0.8043 0.4199 -0.1748 9dop H19 1125 0.154 4.988 3.768 -0.4146 -1.1425 -1.4451 9dop H20 1126 0.096 5.157 3.795 0.1821 -0.1616 0.6354 9dop C11 1127 -0.050 5.021 3.716 0.9696 0.5620 0.2155 9dop H17 1128 -0.113 5.105 3.685 1.0248 0.2408 -0.8050 9dop H18 1129 -0.062 4.953 3.631 0.9717 1.7226 -0.7471 9dop C10 1130 -0.103 4.939 3.836 0.4966 -0.0238 -0.5276 9dop H16 1131 -0.143 5.002 3.916 2.6437 -0.4425 0.9688 9dop C9 1132 -0.124 4.805 3.835 -0.7228 -0.3557 0.2240 9dop H15 1133 -0.100 4.742 3.749 0.6653 2.5966 -1.7020 9dop C8 1134 -0.187 4.730 3.952 0.2873 -0.3972 -0.3513 9dop H13 1135 -0.280 4.783 3.974 1.4068 0.9065 1.4999 9dop H14 1136 -0.213 4.627 3.924 0.1383 -0.6707 0.7426 9dop C7 1137 -0.095 4.728 4.073 -0.3236 -0.2143 0.1061 9dop H11 1138 -0.001 4.692 4.030 -0.1153 1.7085 -1.1444 9dop H12 1139 -0.077 4.822 4.125 1.4946 -0.8931 0.8011 9dop C6 1140 -0.138 4.626 4.177 0.1215 0.3588 0.0491 9dop H9 1141 -0.238 4.649 4.212 0.9454 2.4748 1.2124 9dop H10 1142 -0.143 4.530 4.125 -1.8744 -0.6247 1.9081 9dop C5 1143 -0.053 4.605 4.303 0.0056 -0.1323 0.1359 9dop H7 1144 -0.094 4.521 4.360 1.3564 0.0923 1.5144 9dop H8 1145 0.049 4.575 4.274 0.2240 0.9329 -0.2525 9dop C4 1146 -0.057 4.735 4.390 0.8413 0.2112 0.0806 9dop H5 1147 -0.015 4.808 4.321 2.2818 0.8819 1.6067 9dop H6 1148 -0.153 4.776 4.422 1.7591 2.0578 0.6456 9dop C3 1149 0.040 4.736 4.512 0.3999 0.2723 -0.0291 9dop H3 1150 0.145 4.743 4.482 -0.3451 -0.9959 -3.3655 9dop H4 1151 0.020 4.818 4.581 -1.1007 -1.2956 1.4956 9dop C2 1152 0.011 4.613 4.600 0.6037 0.4663 0.3130 9dop H1 1153 -0.096 4.607 4.623 0.4528 0.7415 -0.2854 9dop H2 1154 0.041 4.522 4.547 0.7575 1.0569 -0.6530 9dop C1 1155 0.087 4.605 4.728 -0.1482 -0.1967 0.4060 9dop O1 1156 0.051 4.625 4.839 -0.8493 -0.6530 0.0851 9dop O7 1157 0.218 4.562 4.705 -0.6625 0.4740 -0.0150 9dop C26 1158 0.300 4.528 4.815 0.0457 -0.1755 0.1116 9dop H50 1159 0.401 4.528 4.775 -0.2608 0.9973 -0.7074 9dop H51 1160 0.289 4.619 4.875 -0.1985 -0.6285 0.7746 9dop C25 1161 0.261 4.394 4.881 0.1923 0.8099 0.9248 9dop C24 1162 0.356 4.368 4.994 -0.2631 0.3374 0.1254 9dop O4 1163 0.326 4.463 5.095 0.6361 0.0014 0.8619 9dop P1 1164 0.395 4.465 5.239 0.0893 -0.0994 -0.2635 9dop O2 1165 0.317 4.557 5.317 0.7753 -0.0064 -0.4735 9dop O3 1166 0.387 4.342 5.321 0.3018 0.2289 0.1495 9dop O5 1167 0.534 4.518 5.202 0.2208 -0.0312 -0.0074 9dop C23 1168 0.580 4.641 5.258 -0.0580 -0.1061 -0.5946 9dop C19 1169 0.735 4.650 5.244 0.6062 0.1380 0.8783 9dop N1 1170 0.813 4.562 5.338 0.1197 -0.2558 0.2697 9dop C20 1171 0.956 4.587 5.308 -0.4238 -0.3316 0.1473 9dop H36 1172 0.973 4.548 5.207 0.6644 2.2342 -0.7341 9dop H37 1173 1.025 4.544 5.380 1.4024 1.1783 -0.6378 9dop H38 1174 0.973 4.694 5.318 -3.8709 0.2840 0.7153 9dop C21 1175 0.796 4.413 5.315 0.1580 -0.0734 0.4005 9dop H39 1176 0.690 4.390 5.317 0.3434 -0.9630 2.1567 9dop H40 1177 0.839 4.363 5.402 -0.2191 1.0247 1.2314 9dop H41 1178 0.843 4.377 5.223 -0.1318 0.8559 -0.1197 9dop C22 1179 0.779 4.600 5.481 -0.2707 -0.1290 -0.3357 9dop H42 1180 0.673 4.582 5.499 -0.1602 0.1001 0.6533 9dop H43 1181 0.805 4.705 5.498 2.4775 -0.7665 -0.1211 9dop H44 1182 0.846 4.539 5.542 -2.3084 -3.3848 -1.1158 9dop H34 1183 0.763 4.625 5.142 0.7568 0.6547 0.7937 9dop H35 1184 0.758 4.750 5.282 2.7125 -0.8473 2.3999 9dop H45 1185 0.539 4.727 5.205 0.2049 0.0489 -0.5515 9dop H46 1186 0.556 4.642 5.365 -1.2319 0.4141 -0.8507 9dop H47 1187 0.337 4.262 5.017 -2.9534 0.5119 -0.8967 9dop H48 1188 0.458 4.384 4.959 0.3567 0.9770 2.1367 9dop H49 1189 0.158 4.397 4.919 0.1873 0.8183 0.9124 9dop O6 1190 0.290 4.285 4.785 -0.2073 0.1206 0.4239 9dop C27 1191 0.219 4.171 4.786 0.1257 0.6213 0.0458 9dop O8 1192 0.118 4.157 4.850 0.4092 -0.1473 0.4594 9dop C28 1193 0.290 4.061 4.698 0.7260 0.6795 -0.3498 9dop H52 1194 0.387 4.032 4.739 -0.7170 -1.3320 1.9188 9dop H53 1195 0.299 4.121 4.607 -1.4013 3.0289 0.8545 9dop C29 1196 0.209 3.934 4.669 -0.1375 -0.3749 0.6306 9dop H54 1197 0.105 3.953 4.644 -0.4549 -2.8653 -0.1910 9dop H55 1198 0.220 3.863 4.751 -2.5729 -2.5792 -0.8245 9dop C30 1199 0.255 3.867 4.538 0.2339 -0.5119 -0.7162 9dop H56 1200 0.208 3.769 4.527 -0.7488 -0.2469 0.7513 9dop H57 1201 0.360 3.842 4.557 0.0718 -0.3345 0.5248 9dop C31 1202 0.218 3.950 4.407 -0.0041 -0.7147 -0.0947 9dop H58 1203 0.287 4.029 4.378 1.6304 -2.4529 -1.2276 9dop H59 1204 0.117 3.992 4.411 0.4495 0.3992 -0.1123 9dop C32 1205 0.226 3.856 4.284 -0.1276 0.7420 0.3099 9dop H60 1206 0.146 3.781 4.294 1.5145 -1.0999 0.2279 9dop H61 1207 0.318 3.798 4.280 -1.0274 -0.6979 -0.7944 9dop C33 1208 0.204 3.929 4.150 0.8461 0.2775 -1.0464 9dop H62 1209 0.296 3.987 4.136 -0.1390 1.6782 -1.9577 9dop H63 1210 0.117 3.995 4.154 0.9768 0.4430 -0.8087 9dop C34 1211 0.179 3.843 4.024 0.6322 -0.3873 -0.0155 9dop H64 1212 0.126 3.904 3.951 0.5415 1.0823 1.2358 9dop H65 1213 0.101 3.771 4.052 -0.6991 1.2088 0.5610 9dop C35 1214 0.298 3.773 3.963 -0.7344 -0.8196 -0.2753 9dop H66 1215 0.348 3.700 4.026 1.9890 -0.8327 -2.2812 9dop C36 1216 0.346 3.793 3.837 -0.3434 0.5562 -0.4764 9dop H67 1217 0.429 3.727 3.815 0.8391 0.8411 2.6418 9dop C37 1218 0.301 3.902 3.740 -0.9039 0.7765 -0.8546 9dop H68 1219 0.211 3.956 3.770 -0.1907 1.2957 0.4337 9dop H69 1220 0.282 3.864 3.640 1.5041 1.2287 -1.5401 9dop C38 1221 0.416 4.006 3.716 0.2906 -0.2055 -0.2407 9dop H70 1222 0.505 3.947 3.693 0.0528 -0.6971 0.0770 9dop H71 1223 0.444 4.055 3.810 1.6418 0.2849 -0.8665 9dop C39 1224 0.382 4.111 3.617 0.5991 -0.2971 0.2322 9dop H72 1225 0.290 4.169 3.632 1.5693 1.1437 0.8563 9dop H73 1226 0.369 4.059 3.522 -0.6801 -0.9465 0.7485 9dop C40 1227 0.498 4.221 3.610 0.2957 0.4320 -0.2667 9dop H74 1228 0.585 4.176 3.561 2.3775 2.3959 1.4633 9dop H75 1229 0.534 4.264 3.703 -1.1111 0.1521 0.4275 9dop C41 1230 0.442 4.336 3.523 0.3825 0.2043 0.3350 9dop H76 1231 0.378 4.306 3.440 1.4286 -1.8120 0.1954 9dop H77 1232 0.533 4.383 3.485 0.2196 1.7948 1.7757 9dop C42 1233 0.379 4.444 3.613 0.5204 -0.3319 0.2699 9dop H78 1234 0.447 4.504 3.673 1.6639 -1.3330 0.0135 9dop H79 1235 0.306 4.398 3.681 0.0700 1.4973 1.0998 9dop C43 1236 0.300 4.545 3.522 -0.1553 -0.2649 -0.7206 9dop H80 1237 0.251 4.492 3.441 0.5220 -0.7021 -0.8475 9dop H81 1238 0.364 4.626 3.485 0.8899 -0.0722 1.3584 9dop C44 1239 0.199 4.624 3.606 -0.1282 -0.1040 -0.2741 9dop H82 1240 0.148 4.697 3.542 1.6191 1.4932 0.0818 9dop H83 1241 0.237 4.669 3.698 -2.2540 -1.2155 1.2572 9dop H84 1242 0.119 4.560 3.643 -0.2490 -0.4747 -1.1435 10dop C18 1243 0.943 4.668 3.508 0.7956 -0.2596 0.3109 10dop H31 1244 0.929 4.697 3.612 1.3677 -2.6646 1.1261 10dop H32 1245 0.853 4.693 3.451 2.2255 -0.4873 -2.2137 10dop H33 1246 1.016 4.736 3.463 0.2651 1.4451 1.9240 10dop C17 1247 0.959 4.519 3.496 -0.5173 -0.0105 0.5471 10dop H29 1248 0.961 4.480 3.394 -0.9198 0.0591 0.5101 10dop H30 1249 1.061 4.499 3.529 0.0436 -2.0247 -2.0889 10dop C16 1250 0.858 4.439 3.575 -0.4380 0.5655 -0.3852 10dop H27 1251 0.760 4.488 3.577 -0.0676 1.4539 -2.2062 10dop H28 1252 0.853 4.337 3.539 -0.1887 -0.0339 1.1982 10dop C15 1253 0.908 4.432 3.725 0.1103 0.5982 -0.3051 10dop H25 1254 1.000 4.374 3.740 0.0914 0.9215 1.1960 10dop H26 1255 0.936 4.525 3.774 1.9994 0.3138 -0.7492 10dop C14 1256 0.796 4.355 3.807 -0.2581 -0.1929 0.0420 10dop H23 1257 0.709 4.420 3.823 -0.0456 -0.5045 3.0491 10dop H24 1258 0.759 4.275 3.743 -3.6343 2.1417 -1.2430 10dop C13 1259 0.851 4.322 3.945 0.2264 0.4218 -0.2602 10dop H21 1260 0.937 4.256 3.940 0.3967 0.4048 1.8743 10dop H22 1261 0.887 4.413 3.994 0.4947 -0.2084 0.7448 10dop C12 1262 0.737 4.270 4.042 0.4566 -0.0517 0.1161 10dop H19 1263 0.774 4.254 4.143 1.1970 -1.1182 -0.3021 10dop H20 1264 0.660 4.347 4.041 -1.6792 -2.0456 -0.0677 10dop C11 1265 0.680 4.135 4.001 -0.6667 -0.1192 -0.2303 10dop H17 1266 0.649 4.143 3.896 -1.4809 -1.1089 -0.0801 10dop H18 1267 0.753 4.054 3.995 0.1014 0.6642 -2.2374 10dop C10 1268 0.573 4.083 4.093 0.4462 -0.7634 0.1824 10dop H16 1269 0.472 4.106 4.060 0.3668 0.2751 1.0726 10dop C9 1270 0.591 4.015 4.205 -0.7300 -0.1938 0.6647 10dop H15 1271 0.501 3.986 4.259 -0.7482 -0.1003 0.6866 10dop C8 1272 0.724 3.989 4.277 0.4059 0.9547 -0.8259 10dop H13 1273 0.734 3.881 4.261 0.8430 0.9066 -0.2866 10dop H14 1274 0.806 4.043 4.229 0.0968 1.4782 -0.7644 10dop C7 1275 0.715 4.013 4.431 -0.0721 0.3211 -0.0942 10dop H11 1276 0.651 3.937 4.476 1.6863 -0.8354 0.5760 10dop H12 1277 0.814 3.994 4.474 -0.1926 1.0823 0.5410 10dop C6 1278 0.666 4.159 4.458 0.8991 0.1907 -0.1752 10dop H9 1279 0.724 4.224 4.393 2.5345 -0.1447 0.8836 10dop H10 1280 0.560 4.167 4.431 0.7794 1.6916 0.6521 10dop C5 1281 0.686 4.203 4.602 -0.0041 0.0970 0.1416 10dop H7 1282 0.644 4.301 4.626 0.7942 0.0315 1.9450 10dop H8 1283 0.636 4.134 4.670 2.7948 -0.6716 1.5700 10dop C4 1284 0.830 4.214 4.644 0.1616 -0.0741 -0.1266 10dop H5 1285 0.873 4.114 4.642 0.5263 0.0575 0.7286 10dop H6 1286 0.879 4.271 4.564 -0.1575 1.0176 0.4306 10dop C3 1287 0.854 4.288 4.773 0.8522 -0.0021 -0.3366 10dop H3 1288 0.822 4.392 4.758 -1.2927 -0.3293 1.3602 10dop H4 1289 0.790 4.262 4.858 0.7370 0.8450 -0.1523 10dop C2 1290 0.997 4.285 4.814 -1.0227 0.2353 0.2775 10dop H1 1291 1.026 4.185 4.845 -1.6140 -0.0389 -0.0246 10dop H2 1292 1.059 4.323 4.732 -2.6678 2.9528 0.1674 10dop C1 1293 1.026 4.370 4.938 -0.7100 0.7009 -0.2961 10dop O1 1294 0.973 4.471 4.976 -0.1018 0.2990 -0.2007 10dop O7 1295 1.132 4.319 4.999 -0.4575 0.3209 0.1819 10dop C26 1296 1.155 4.373 5.128 0.1649 0.5109 -0.8056 10dop H50 1297 1.155 4.482 5.126 -0.0536 0.5336 0.1574 10dop H51 1298 1.092 4.334 5.208 1.3874 2.7876 1.3993 10dop C25 1299 1.305 4.353 5.167 -0.1991 -1.2262 0.5982 10dop C24 1300 1.328 4.347 5.318 -0.0227 0.4346 -0.5786 10dop O4 1301 1.260 4.464 5.381 0.4677 0.0865 0.1876 10dop P1 1302 1.268 4.491 5.536 -0.1176 0.1347 -0.2940 10dop O2 1303 1.394 4.471 5.610 0.3346 0.1008 -0.3607 10dop O3 1304 1.222 4.630 5.579 -0.1296 0.3467 0.2842 10dop O5 1305 1.153 4.389 5.584 0.3827 -0.2792 0.5844 10dop C23 1306 1.177 4.314 5.700 0.0743 -0.1550 -0.6225 10dop C19 1307 1.262 4.188 5.662 0.2466 -0.2050 0.6218 10dop N1 1308 1.290 4.101 5.786 -1.0028 0.5436 0.8612 10dop C20 1309 1.372 3.991 5.727 0.8301 0.2416 -0.5169 10dop H36 1310 1.467 4.026 5.686 1.9864 -0.8137 1.0989 10dop H37 1311 1.311 3.937 5.654 1.5372 -0.6554 -0.4759 10dop H38 1312 1.392 3.922 5.809 1.3455 1.0260 0.0319 10dop C21 1313 1.173 4.032 5.846 0.5650 0.0694 -0.2861 10dop H39 1314 1.107 4.096 5.904 0.1813 -0.6566 0.0768 10dop H40 1315 1.203 3.949 5.909 0.1563 -0.3806 -0.6759 10dop H41 1316 1.118 3.986 5.764 0.7437 -2.2360 0.8118 10dop C22 1317 1.373 4.171 5.897 -0.0383 0.2339 0.5491 10dop H42 1318 1.457 4.224 5.852 -0.2363 1.1954 1.2562 10dop H43 1319 1.418 4.093 5.958 1.5607 -1.0250 -2.0959 10dop H44 1320 1.324 4.243 5.963 -0.5277 1.3249 -0.9603 10dop H34 1321 1.204 4.139 5.584 1.7160 -0.2923 -0.4592 10dop H35 1322 1.356 4.227 5.623 -0.3487 0.5810 -0.0479 10dop H45 1323 1.231 4.381 5.767 1.6553 -1.9453 -0.0384 10dop H46 1324 1.079 4.286 5.740 0.5664 -2.4159 -0.8886 10dop H47 1325 1.279 4.253 5.343 -0.4095 1.1089 1.4117 10dop H48 1326 1.432 4.343 5.350 0.0091 -1.0145 -0.7856 10dop H49 1327 1.330 4.257 5.121 -0.0120 -0.3538 -1.2202 10dop O6 1328 1.389 4.460 5.107 -0.1723 -0.5510 -0.1712 10dop C27 1329 1.518 4.435 5.109 -0.4900 -0.2418 0.2239 10dop O8 1330 1.570 4.337 5.156 0.0554 0.2475 -0.2694 10dop C28 1331 1.604 4.550 5.058 -0.6146 -0.3533 -0.1314 10dop H52 1332 1.705 4.544 5.097 -0.4698 2.7292 0.2484 10dop H53 1333 1.554 4.637 5.102 -1.0199 -0.9117 0.5202 10dop C29 1334 1.590 4.556 4.905 0.4305 0.0429 -0.5577 10dop H54 1335 1.488 4.588 4.884 -0.0088 -0.9949 -0.1023 10dop H55 1336 1.608 4.454 4.871 -1.8745 -0.7417 0.3724 10dop C30 1337 1.698 4.647 4.842 0.6015 -0.2480 -0.1082 10dop H56 1338 1.793 4.596 4.828 0.2218 -0.9639 -0.1416 10dop H57 1339 1.716 4.736 4.902 1.2686 -1.2877 1.2922 10dop C31 1340 1.653 4.689 4.702 -0.6115 -0.1612 -0.5417 10dop H58 1341 1.565 4.754 4.706 -0.6767 -0.1028 -2.4033 10dop H59 1342 1.616 4.605 4.643 0.4682 -1.1971 0.2062 10dop C32 1343 1.776 4.761 4.646 0.6436 0.3636 0.8762 10dop H60 1344 1.863 4.696 4.652 0.1444 -0.3891 0.1795 10dop H61 1345 1.796 4.848 4.710 -2.1735 -0.5007 3.2060 10dop C33 1346 1.759 4.809 4.494 -0.0175 0.2098 0.0441 10dop H62 1347 1.851 4.854 4.458 -0.4230 -0.7861 -2.4931 10dop H63 1348 1.691 4.894 4.487 -0.1553 0.2398 1.4205 10dop C34 1349 1.720 4.701 4.396 0.3042 -0.0224 -0.2313 10dop H64 1350 1.614 4.686 4.418 -0.2105 -0.1681 -2.5964 10dop H65 1351 1.772 4.609 4.423 1.3357 0.1261 -1.5988 10dop C35 1352 1.732 4.734 4.255 0.3039 -0.4525 0.0205 10dop H66 1353 1.657 4.796 4.206 -1.1644 -2.0816 0.1044 10dop C36 1354 1.834 4.703 4.180 0.1380 0.0296 -0.5739 10dop H67 1355 1.821 4.731 4.075 0.5925 -0.4742 -0.7668 10dop C37 1356 1.956 4.620 4.211 -0.2025 -0.2430 -0.5066 10dop H68 1357 1.971 4.605 4.319 -0.7124 -0.9849 -0.5329 10dop H69 1358 2.046 4.660 4.164 0.3347 -2.0745 -1.1230 10dop C38 1359 1.935 4.481 4.160 -0.5310 0.1149 0.3300 10dop H70 1360 1.841 4.452 4.207 -1.3670 3.3712 0.8891 10dop H71 1361 2.013 4.418 4.204 1.7176 0.9706 -2.1276 10dop C39 1362 1.926 4.463 4.010 0.3636 -0.1025 0.0398 10dop H72 1363 1.822 4.488 3.990 0.5171 0.9255 0.4956 10dop H73 1364 1.930 4.356 3.986 -1.6981 0.2205 -2.0516 10dop C40 1365 2.030 4.541 3.925 0.4174 -0.5224 0.9073 10dop H74 1366 2.052 4.641 3.962 -0.3783 -0.4718 1.2611 10dop H75 1367 1.986 4.558 3.826 0.1853 1.1582 1.2639 10dop C41 1368 2.172 4.483 3.899 0.0935 -0.1297 0.1190 10dop H76 1369 2.208 4.440 3.993 -1.8172 0.4117 1.1635 10dop H77 1370 2.250 4.550 3.862 0.1293 -0.1621 0.1335 10dop C42 1371 2.163 4.362 3.798 -0.3209 0.3881 -0.2642 10dop H78 1372 2.110 4.395 3.708 -2.9086 -0.5131 0.8467 10dop H79 1373 2.102 4.277 3.829 -0.3012 -0.2127 -1.7825 10dop C43 1374 2.300 4.307 3.761 -0.5933 0.4721 -0.0037 10dop H80 1375 2.368 4.308 3.846 -2.1964 -2.5935 1.4650 10dop H81 1376 2.340 4.369 3.680 -2.1389 0.0041 -1.1694 10dop C44 1377 2.287 4.169 3.696 -0.2220 -0.5274 -0.8153 10dop H82 1378 2.388 4.134 3.671 -0.2010 -1.6150 0.6336 10dop H83 1379 2.223 4.177 3.608 -0.1771 0.7792 -0.7370 10dop H84 1380 2.251 4.103 3.776 -1.3771 1.5633 0.4830 11dop C18 1381 3.584 0.874 4.053 -0.4543 0.0479 -0.3068 11dop H31 1382 3.577 0.823 3.956 -1.7656 0.6497 -0.5587 11dop H32 1383 3.689 0.889 4.077 0.1951 -3.4590 -0.4544 11dop H33 1384 3.520 0.961 4.038 -1.3717 -0.7175 -1.0016 11dop C17 1385 3.522 0.788 4.159 -0.0114 0.0969 0.7539 11dop H29 1386 3.578 0.695 4.150 -0.6047 -0.3467 1.4756 11dop H30 1387 3.528 0.837 4.257 1.3108 0.6201 0.4334 11dop C16 1388 3.370 0.756 4.133 -0.6253 -0.4461 -0.4036 11dop H27 1389 3.337 0.832 4.061 -0.5403 -0.7233 -0.7358 11dop H28 1390 3.369 0.671 4.064 -0.4710 -0.4174 -0.4427 11dop C15 1391 3.286 0.731 4.260 -0.1777 0.4938 0.2468 11dop H25 1392 3.333 0.642 4.302 0.5574 0.6020 -0.3307 11dop H26 1393 3.288 0.818 4.325 -0.0030 -1.1138 2.5275 11dop C14 1394 3.138 0.702 4.220 0.0873 0.4624 -0.5214 11dop H23 1395 3.125 0.609 4.165 0.9202 -0.0536 0.1225 11dop H24 1396 3.083 0.686 4.313 0.9873 0.4097 0.0122 11dop C13 1397 3.072 0.821 4.149 0.1589 -0.5605 0.4182 11dop H21 1398 3.085 0.914 4.204 1.0046 0.7601 -1.8573 11dop H22 1399 3.115 0.845 4.052 1.2661 3.9963 1.8072 11dop C12 1400 2.921 0.797 4.125 -0.5226 0.9812 0.9854 11dop H19 1401 2.905 0.697 4.085 3.0116 0.0588 1.5476 11dop H20 1402 2.869 0.797 4.221 -0.6651 0.2308 0.9086 11dop C11 1403 2.854 0.899 4.029 -0.5686 -0.9014 0.4413 11dop H17 1404 2.868 1.001 4.067 -1.7459 0.7151 -3.0644 11dop H18 1405 2.916 0.882 3.941 0.6831 -3.1279 1.6541 11dop C10 1406 2.715 0.858 3.996 0.6840 0.3438 -0.1547 11dop H16 1407 2.703 0.796 3.908 -1.4313 -1.1303 1.0641 11dop C9 1408 2.614 0.873 4.088 -0.1047 -0.5471 -0.0167 11dop H15 1409 2.516 0.831 4.068 -0.9112 1.2897 -0.0565 11dop C8 1410 2.618 0.903 4.237 -0.4069 -0.5992 -0.7293 11dop H13 1411 2.700 0.965 4.272 -0.0404 -0.1056 -2.3928 11dop H14 1412 2.534 0.972 4.243 1.4193 1.6674 0.1643 11dop C7 1413 2.581 0.769 4.321 -0.3930 0.3419 -0.2136 11dop H11 1414 2.498 0.717 4.273 0.6553 -0.5450 -1.1353 11dop H12 1415 2.665 0.701 4.306 -0.3194 0.4631 -0.3643 11dop C6 1416 2.569 0.796 4.474 0.3499 -0.3756 0.1926 11dop H9 1417 2.588 0.698 4.520 0.6371 0.2146 1.3769 11dop H10 1418 2.644 0.869 4.505 -0.7629 1.5094 -1.3866 11dop C5 1419 2.426 0.854 4.493 -0.4506 0.2932 0.2463 11dop H7 1420 2.423 0.948 4.437 1.9485 1.2223 1.5125 11dop H8 1421 2.352 0.780 4.460 -0.6543 0.3388 0.5960 11dop C4 1422 2.398 0.888 4.638 -0.1875 -0.0217 0.0956 11dop H5 1423 2.292 0.911 4.650 -0.0693 0.0399 1.0898 11dop H6 1424 2.431 0.803 4.698 1.4877 -0.7985 -1.8196 11dop C3 1425 2.478 1.008 4.688 0.1386 -0.2763 -0.0403 11dop H3 1426 2.586 0.992 4.691 0.5471 2.0795 -0.0982 11dop H4 1427 2.451 1.095 4.627 -1.8103 -0.3206 0.6762 11dop C2 1428 2.449 1.060 4.829 -0.1544 -0.2602 -0.6473 11dop H1 1429 2.507 1.151 4.845 -0.4852 -0.0147 -0.8090 11dop H2 1430 2.350 1.106 4.836 -0.2491 -0.1354 -2.3830 11dop C1 1431 2.492 0.965 4.937 -0.3422 0.2258 -0.4947 11dop O1 1432 2.597 0.901 4.946 0.0938 0.2565 -0.1175 11dop O7 1433 2.395 0.944 5.028 -0.3599 -0.0056 0.8619 11dop C26 1434 2.411 0.847 5.132 0.7355 0.4796 0.7112 11dop H50 1435 2.467 0.763 5.089 2.3097 0.9817 1.6751 11dop H51 1436 2.463 0.892 5.217 0.0563 -2.3259 2.7676 11dop C25 1437 2.269 0.809 5.177 0.0812 0.0312 -0.6604 11dop C24 1438 2.263 0.784 5.327 -0.4760 0.1924 -0.1445 11dop O4 1439 2.336 0.666 5.360 0.0744 -0.1571 -0.8588 11dop P1 1440 2.397 0.649 5.510 -0.0035 -0.1589 -0.1538 11dop O2 1441 2.459 0.512 5.517 0.0721 0.5232 -0.3383 11dop O3 1442 2.506 0.748 5.522 -0.0479 -0.0494 0.2511 11dop O5 1443 2.278 0.674 5.611 -0.0159 0.1863 0.0443 11dop C23 1444 2.317 0.662 5.751 0.1158 -0.3045 0.2694 11dop C19 1445 2.196 0.628 5.831 0.3579 0.9320 0.0980 11dop N1 1446 2.111 0.740 5.876 0.7802 0.0002 -0.3340 11dop C20 1447 1.982 0.678 5.940 -0.2895 0.4081 -0.0372 11dop H36 1448 1.930 0.762 5.987 0.5112 -0.0360 1.7066 11dop H37 1449 2.009 0.624 6.030 -1.7699 0.7187 0.6146 11dop H38 1450 1.920 0.624 5.869 0.8320 0.1866 -0.8798 11dop C21 1451 2.071 0.827 5.763 -0.9099 -0.5737 0.1867 11dop H39 1452 2.015 0.760 5.698 2.2688 -3.5010 0.1717 11dop H40 1453 2.156 0.868 5.709 -0.4237 -0.4775 1.0061 11dop H41 1454 2.004 0.902 5.806 -0.5341 -1.2873 2.1181 11dop C22 1455 2.177 0.821 5.990 0.0739 -0.2761 0.0141 11dop H42 1456 2.115 0.910 6.006 -1.9208 -1.2972 -1.5886 11dop H43 1457 2.277 0.851 5.958 -0.8758 1.1549 -1.8094 11dop H44 1458 2.182 0.763 6.082 -3.2085 -1.0654 -0.1671 11dop H34 1459 2.133 0.561 5.772 0.4543 0.2439 0.7527 11dop H35 1460 2.237 0.578 5.919 1.7010 -0.8363 -1.4532 11dop H45 1461 2.397 0.589 5.770 1.3195 1.1370 0.8929 11dop H46 1462 2.367 0.754 5.780 -0.0935 0.0158 -0.3524 11dop H47 1463 2.309 0.865 5.384 -0.7844 1.0166 -1.0421 11dop H48 1464 2.157 0.766 5.348 -0.3414 -1.1587 -0.5388 11dop H49 1465 2.208 0.896 5.153 0.1150 0.5273 0.9403 11dop O6 1466 2.226 0.687 5.108 -0.0945 -0.0740 0.2034 11dop C27 1467 2.103 0.680 5.049 0.7117 0.0248 -0.1299 11dop O8 1468 2.007 0.743 5.085 0.0508 -0.0547 -0.5920 11dop C28 1469 2.090 0.580 4.932 0.0654 -0.0554 0.1309 11dop H52 1470 1.984 0.569 4.908 -0.4607 0.4486 2.0516 11dop H53 1471 2.136 0.487 4.967 1.7004 0.9029 0.6211 11dop C29 1472 2.177 0.618 4.812 0.5231 -0.3124 -0.8626 11dop H54 1473 2.276 0.654 4.841 0.7268 -1.4972 -0.0176 11dop H55 1474 2.118 0.699 4.768 -0.9985 0.0879 1.6961 11dop C30 1475 2.188 0.500 4.708 -0.3477 0.1439 -1.0915 11dop H56 1476 2.252 0.425 4.755 1.5981 0.8330 -2.5184 11dop H57 1477 2.243 0.535 4.620 -0.8026 0.2319 -1.3409 11dop C31 1478 2.054 0.436 4.667 0.2383 0.1952 1.2271 11dop H58 1479 2.011 0.361 4.734 -1.0123 1.5779 2.0282 11dop H59 1480 2.083 0.376 4.580 -0.1794 0.7533 0.6943 11dop C32 1481 1.946 0.535 4.615 0.4173 0.7441 0.7160 11dop H60 1482 1.982 0.586 4.526 1.0040 -1.8144 -0.6108 11dop H61 1483 1.925 0.606 4.695 -3.4445 -0.3137 0.8104 11dop C33 1484 1.821 0.459 4.587 -0.4917 0.3239 0.1254 11dop H62 1485 1.789 0.416 4.682 2.7978 -0.5754 0.9217 11dop H63 1486 1.845 0.376 4.520 -0.2545 0.7264 -0.2944 11dop C34 1487 1.729 0.546 4.499 0.5693 0.1826 -0.1919 11dop H64 1488 1.775 0.580 4.406 1.2869 -0.4703 -0.0873 11dop H65 1489 1.708 0.637 4.556 0.0482 0.4964 -0.8657 11dop C35 1490 1.598 0.478 4.476 0.9443 0.4060 0.1054 11dop H66 1491 1.540 0.445 4.561 -1.1022 1.3959 -0.8209 11dop C36 1492 1.555 0.436 4.356 -0.1601 -0.1325 0.4327 11dop H67 1493 1.468 0.371 4.356 -0.5370 0.3601 0.2654 11dop C37 1494 1.617 0.473 4.218 0.2858 0.3559 0.4735 11dop H68 1495 1.557 0.413 4.149 3.1261 0.7195 -2.5518 11dop H69 1496 1.723 0.454 4.203 0.1586 0.3626 -0.4747 11dop C38 1497 1.599 0.614 4.181 0.9987 -0.3382 -0.5891 11dop H70 1498 1.660 0.674 4.249 -1.7447 1.3546 0.5572 11dop H71 1499 1.496 0.647 4.203 1.7964 0.5581 2.2638 11dop C39 1500 1.633 0.657 4.034 -0.0346 -0.6490 -0.1137 11dop H72 1501 1.551 0.623 3.970 -0.9798 0.3016 0.5765 11dop H73 1502 1.725 0.612 3.996 -0.0459 -1.0422 0.3250 11dop C40 1503 1.630 0.812 4.017 0.3097 0.0330 0.3202 11dop H74 1504 1.696 0.861 4.089 0.3132 -1.6337 1.4837 11dop H75 1505 1.527 0.845 4.032 0.2985 0.7423 -1.1222 11dop C41 1506 1.669 0.857 3.877 -0.8143 0.2352 -0.0131 11dop H76 1507 1.613 0.809 3.796 0.5484 0.3033 -1.0339 11dop H77 1508 1.772 0.828 3.855 -1.6412 -1.5108 -1.9985 11dop C42 1509 1.652 1.010 3.862 -0.5866 0.6658 -0.2155 11dop H78 1510 1.710 1.062 3.938 1.4795 -0.4090 -0.9793 11dop H79 1511 1.549 1.047 3.864 -1.7763 -1.9171 -3.5505 11dop C43 1512 1.720 1.054 3.735 1.0536 0.0841 0.3828 11dop H80 1513 1.670 1.025 3.641 -1.4924 4.7291 0.0041 11dop H81 1514 1.822 1.017 3.724 0.5800 -0.6464 -2.4705 11dop C44 1515 1.716 1.206 3.723 -0.5875 -0.0085 0.0920 11dop H82 1516 1.794 1.251 3.660 -2.1378 2.4956 -0.1966 11dop H83 1517 1.722 1.250 3.823 -1.1764 -1.5767 0.8353 11dop H84 1518 1.616 1.224 3.683 -2.0788 -1.2671 2.9883 12dop C18 1519 1.795 0.587 3.348 -0.0475 -0.4418 0.2600 12dop H31 1520 1.773 0.639 3.441 -2.2064 0.2355 -0.5714 12dop H32 1521 1.706 0.586 3.284 1.6264 -2.3654 -2.2370 12dop H33 1522 1.864 0.657 3.300 2.0095 -2.6678 -0.2489 12dop C17 1523 1.863 0.446 3.372 -0.3125 -0.1593 0.0653 12dop H29 1524 1.925 0.431 3.284 -0.3252 0.3228 -0.0268 12dop H30 1525 1.935 0.459 3.453 -2.6907 -0.6188 2.4115 12dop C16 1526 1.766 0.329 3.413 0.5039 -0.1771 0.1450 12dop H27 1527 1.701 0.367 3.491 0.5352 2.5099 -0.9918 12dop H28 1528 1.703 0.312 3.325 1.0031 -2.2460 0.1518 12dop C15 1529 1.832 0.190 3.461 0.0185 -0.1636 0.0702 12dop H25 1530 1.758 0.112 3.483 1.0510 -0.6540 2.1064 12dop H26 1531 1.893 0.153 3.378 -0.2112 -0.7961 0.1737 12dop C14 1532 1.923 0.203 3.586 0.1538 0.3380 -1.2689 12dop H23 1533 1.959 0.101 3.602 1.3840 0.8072 -0.9458 12dop H24 1534 2.008 0.266 3.560 0.1960 0.6873 -0.3134 12dop C13 1535 1.856 0.267 3.707 -0.0013 0.6174 0.5664 12dop H21 1536 1.817 0.366 3.681 -2.1450 -0.3009 0.0316 12dop H22 1537 1.764 0.210 3.723 1.5004 -1.7520 1.1466 12dop C12 1538 1.942 0.269 3.842 0.2573 0.3386 0.0218 12dop H19 1539 1.978 0.167 3.857 -2.1057 -0.6940 -0.7794 12dop H20 1540 2.032 0.330 3.839 0.5170 0.2833 3.2048 12dop C11 1541 1.868 0.302 3.976 0.6040 -0.3604 -0.0002 12dop H17 1542 1.941 0.314 4.056 -0.5769 0.6313 0.9794 12dop H18 1543 1.812 0.396 3.979 0.2382 -0.5317 4.1388 12dop C10 1544 1.766 0.193 4.003 0.1382 -0.6031 -0.5908 12dop H16 1545 1.670 0.207 3.954 0.5336 4.4387 -0.4292 12dop C9 1546 1.795 0.080 4.063 -0.0425 -0.3232 0.5898 12dop H15 1547 1.723 -0.001 4.057 1.2820 -1.4201 -3.1137 12dop C8 1548 1.931 0.049 4.123 -0.4675 -0.5614 0.1321 12dop H13 1549 1.950 -0.057 4.108 -2.0950 -1.3866 3.0923 12dop H14 1550 2.020 0.101 4.086 0.7533 -1.7410 1.3158 12dop C7 1551 1.926 0.062 4.272 -0.3315 -0.0287 -0.3643 12dop H11 1552 1.892 0.164 4.288 0.3281 0.1417 0.0007 12dop H12 1553 1.862 -0.012 4.320 1.3135 -1.6445 -0.5238 12dop C6 1554 2.067 0.043 4.331 0.2600 0.4571 0.0114 12dop H9 1555 2.099 -0.062 4.333 0.1363 0.4253 0.5336 12dop H10 1556 2.131 0.113 4.278 -2.3571 1.1537 -2.4915 12dop C5 1557 2.063 0.078 4.481 0.9497 -0.3545 -0.3996 12dop H7 1558 2.044 0.186 4.481 1.3378 -0.2836 -0.6607 12dop H8 1559 1.988 0.019 4.534 -0.2950 0.1133 -1.5712 12dop C4 1560 2.202 0.051 4.544 -0.3101 -0.6465 -0.0851 12dop H5 1561 2.213 -0.056 4.526 1.0152 -0.3464 -1.2357 12dop H6 1562 2.282 0.094 4.483 -1.0377 -1.9929 -2.1176 12dop C3 1563 2.203 0.075 4.699 -0.0744 -0.0258 0.3335 12dop H3 1564 2.182 0.178 4.730 1.2103 0.0232 1.1418 12dop H4 1565 2.130 0.012 4.748 -0.4435 1.7250 2.1467 12dop C2 1566 2.344 0.039 4.743 0.7460 0.4101 0.2730 12dop H1 1567 2.375 -0.062 4.715 0.2151 0.1025 0.7777 12dop H2 1568 2.404 0.111 4.686 -1.5111 2.5665 0.4401 12dop C1 1569 2.371 0.053 4.895 0.2174 -0.7011 0.0520 12dop O1 1570 2.287 0.069 4.980 0.2501 -0.1582 0.1872 12dop O7 1571 2.504 0.033 4.929 -0.1681 0.3506 0.3836 12dop C26 1572 2.549 0.060 5.066 0.2642 -0.1500 -0.5040 12dop H50 1573 2.655 0.084 5.078 0.0490 0.6107 -0.0830 12dop H51 1574 2.493 0.150 5.091 -1.2158 -0.4677 -2.3861 12dop C25 1575 2.514 -0.047 5.178 0.4052 0.1246 0.0741 12dop C24 1576 2.563 -0.007 5.322 0.1736 0.2273 -0.1435 12dop O4 1577 2.515 -0.114 5.411 -0.0982 -0.0075 1.1582 12dop P1 1578 2.581 -0.135 5.552 0.5232 -0.2081 -0.5083 12dop O2 1579 2.667 -0.258 5.569 -0.1264 0.0039 -0.8063 12dop O3 1580 2.667 -0.036 5.615 -0.9984 0.1386 0.7098 12dop O5 1581 2.448 -0.154 5.632 0.5156 -0.1155 0.2401 12dop C23 1582 2.398 -0.284 5.649 0.6799 0.7037 0.4644 12dop C19 1583 2.339 -0.340 5.519 -0.6680 0.1315 -0.3693 12dop N1 1584 2.334 -0.488 5.512 0.0447 0.7987 -0.0737 12dop C20 1585 2.240 -0.522 5.388 0.2282 -0.3662 -0.2887 12dop H36 1586 2.141 -0.477 5.401 1.0122 1.6286 -0.8647 12dop H37 1587 2.227 -0.629 5.371 -2.4528 -0.2429 0.4344 12dop H38 1588 2.283 -0.479 5.298 2.0978 -1.1937 0.1702 12dop C21 1589 2.275 -0.559 5.636 -0.1019 -0.1954 0.4220 12dop H39 1590 2.255 -0.662 5.605 -0.2558 0.2128 -0.9131 12dop H40 1591 2.181 -0.506 5.653 0.3273 1.9891 -3.0367 12dop H41 1592 2.342 -0.556 5.721 -0.2682 0.2294 0.5398 12dop C22 1593 2.470 -0.542 5.474 0.2496 -0.1356 0.0966 12dop H42 1594 2.467 -0.647 5.503 -2.5382 -0.4641 -1.0512 12dop H43 1595 2.549 -0.491 5.528 -0.5003 0.2267 0.8719 12dop H44 1596 2.482 -0.526 5.366 -0.4824 0.2353 0.0622 12dop H34 1597 2.232 -0.319 5.518 -0.7784 -0.3165 0.6022 12dop H35 1598 2.393 -0.295 5.437 -3.2130 2.2816 -1.0099 12dop H45 1599 2.317 -0.284 5.723 0.5882 0.4883 0.3657 12dop H46 1600 2.473 -0.351 5.691 0.9419 -0.7584 -2.1789 12dop H47 1601 2.671 0.004 5.332 0.2995 -0.1191 -0.9723 12dop H48 1602 2.514 0.086 5.351 0.3529 0.5757 -0.9301 12dop H49 1603 2.405 -0.060 5.174 0.5028 -0.8333 0.3471 12dop O6 1604 2.579 -0.169 5.134 -0.3736 -0.4026 0.6619 12dop C27 1605 2.515 -0.291 5.135 0.1961 0.0565 -0.5701 12dop O8 1606 2.395 -0.305 5.165 0.4523 0.0488 0.0858 12dop C28 1607 2.595 -0.406 5.081 -0.1243 -0.9785 -0.4189 12dop H52 1608 2.555 -0.490 5.138 -1.2567 -1.5937 -2.0332 12dop H53 1609 2.699 -0.382 5.106 -0.1904 -0.9945 -0.1230 12dop C29 1610 2.572 -0.435 4.930 0.0747 0.2258 -0.3593 12dop H54 1611 2.589 -0.346 4.870 -0.7383 -0.5931 -1.8783 12dop H55 1612 2.470 -0.471 4.919 0.8090 -1.5128 -2.1439 12dop C30 1613 2.665 -0.553 4.892 -0.5728 0.5610 -0.6340 12dop H56 1614 2.660 -0.623 4.976 -0.5704 -1.3205 -2.1470 12dop H57 1615 2.768 -0.519 4.884 -0.7066 0.4957 -3.5028 12dop C31 1616 2.622 -0.620 4.762 0.1864 0.4732 0.2284 12dop H58 1617 2.638 -0.536 4.694 -0.8290 0.4410 -0.0565 12dop H59 1618 2.516 -0.642 4.771 0.0614 1.7174 2.3906 12dop C32 1619 2.703 -0.752 4.741 0.4193 0.2811 0.5546 12dop H60 1620 2.693 -0.828 4.819 1.5239 1.8895 2.3606 12dop H61 1621 2.808 -0.725 4.749 0.5029 -0.0523 0.5791 12dop C33 1622 2.667 -0.814 4.605 0.2098 0.6277 0.4261 12dop H62 1623 2.657 -0.737 4.528 -0.0055 -1.4498 -1.7552 12dop H63 1624 2.567 -0.858 4.602 -0.1181 1.4087 -1.2918 12dop C34 1625 2.771 -0.914 4.557 0.3369 0.1310 0.6788 12dop H64 1626 2.814 -0.970 4.641 0.3111 -0.1340 0.5147 12dop H65 1627 2.846 -0.858 4.501 -0.2137 1.4654 1.2290 12dop C35 1628 2.707 -1.021 4.454 -0.4543 -0.2896 -0.2258 12dop H66 1629 2.676 -1.113 4.503 -2.0586 -0.0334 -0.6938 12dop C36 1630 2.716 -1.020 4.321 -0.0669 -0.0535 0.4082 12dop H67 1631 2.680 -1.106 4.265 0.5378 0.8910 -1.5392 12dop C37 1632 2.768 -0.901 4.239 0.1521 -0.1432 0.0689 12dop H68 1633 2.736 -0.808 4.289 -2.5179 -0.9406 -0.0062 12dop H69 1634 2.720 -0.911 4.142 0.1128 -0.6483 0.1431 12dop C38 1635 2.917 -0.900 4.212 -0.5590 0.1623 -0.4599 12dop H70 1636 2.973 -0.922 4.303 1.3680 1.2250 -1.3282 12dop H71 1637 2.958 -0.810 4.165 -2.8263 -0.5387 -4.2484 12dop C39 1638 2.945 -1.012 4.105 -0.8466 -0.6049 0.6609 12dop H72 1639 2.895 -1.003 4.008 1.9294 -0.6424 -0.8729 12dop H73 1640 2.930 -1.113 4.145 -1.0504 -1.2169 -0.8686 12dop C40 1641 3.093 -1.022 4.068 -0.0865 -0.3944 -0.5639 12dop H74 1642 3.139 -1.061 4.159 -0.2087 -1.8376 -1.0986 12dop H75 1643 3.141 -0.926 4.051 -0.9965 0.4610 1.3347 12dop C41 1644 3.116 -1.128 3.957 -0.2158 -0.1494 -1.0153 12dop H76 1645 3.039 -1.099 3.885 -0.2517 1.7269 -0.3004 12dop H77 1646 3.094 -1.229 3.992 0.0535 0.1419 0.0409 12dop C42 1647 3.255 -1.116 3.899 -0.5785 0.1482 -0.7036 12dop H78 1648 3.263 -1.015 3.857 -3.1922 0.3693 -0.8014 12dop H79 1649 3.258 -1.188 3.816 0.4871 -2.5682 1.5208 12dop C43 1650 3.368 -1.135 4.000 -0.4528 0.4637 0.2803 12dop H80 1651 3.358 -1.225 4.060 0.4340 -0.4705 -0.9024 12dop H81 1652 3.372 -1.049 4.067 0.1864 0.1612 0.6316 12dop C44 1653 3.502 -1.138 3.926 0.0730 0.4758 0.5759 12dop H82 1654 3.516 -1.042 3.875 0.0619 0.5250 0.6641 12dop H83 1655 3.500 -1.218 3.851 0.7848 1.1643 -0.2036 12dop H84 1656 3.575 -1.150 4.005 -2.3051 -0.1622 2.8167 13dop C18 1657 3.737 0.733 4.506 -0.1745 0.0423 0.8898 13dop H31 1658 3.710 0.830 4.466 2.4230 1.1361 1.5564 13dop H32 1659 3.713 0.647 4.443 0.3749 -0.8899 1.9090 13dop H33 1660 3.846 0.743 4.514 -0.2764 0.4464 1.8461 13dop C17 1661 3.677 0.707 4.651 0.3195 0.9645 1.1394 13dop H29 1662 3.743 0.640 4.706 1.0326 1.3067 0.7169 13dop H30 1663 3.682 0.797 4.712 -2.1753 -0.2128 3.2294 13dop C16 1664 3.538 0.634 4.642 -0.8292 -0.1638 -0.3469 13dop H27 1665 3.539 0.549 4.574 -1.5205 -0.0499 -0.5057 13dop H28 1666 3.517 0.596 4.742 -1.3052 1.6692 0.2944 13dop C15 1667 3.424 0.723 4.597 -0.1415 -0.0729 0.0131 13dop H25 1668 3.404 0.796 4.675 1.5683 -0.3329 0.7286 13dop H26 1669 3.437 0.773 4.500 1.3258 -0.9987 -0.2964 13dop C14 1670 3.295 0.639 4.603 -0.2805 -0.1244 0.3934 13dop H23 1671 3.280 0.575 4.516 2.3295 -2.9433 1.8082 13dop H24 1672 3.281 0.574 4.689 1.1134 -2.5419 -1.0657 13dop C13 1673 3.174 0.740 4.611 0.4512 0.2094 -0.2348 13dop H21 1674 3.192 0.810 4.693 -0.8998 0.9087 -0.5116 13dop H22 1675 3.168 0.796 4.518 1.2845 -0.2105 -0.5553 13dop C12 1676 3.044 0.670 4.638 0.2042 -0.3110 0.6917 13dop H19 1677 3.017 0.599 4.560 -0.6348 -2.0795 2.4936 13dop H20 1678 3.056 0.608 4.728 -1.0482 -0.9191 0.4539 13dop C11 1679 2.929 0.760 4.660 0.5614 -0.3842 0.2565 13dop H17 1680 2.840 0.699 4.674 -2.1760 2.8088 -1.7717 13dop H18 1681 2.951 0.813 4.753 0.8774 -0.0371 -0.0119 13dop C10 1682 2.910 0.867 4.556 0.4536 -0.7018 0.0799 13dop H16 1683 2.873 0.837 4.458 0.4631 1.1294 -0.5157 13dop C9 1684 2.948 0.996 4.554 0.2813 -0.3108 0.0956 13dop H15 1685 2.938 1.062 4.468 -3.3106 -1.0545 -0.1900 13dop C8 1686 3.003 1.071 4.672 -0.7449 0.0864 -0.1864 13dop H13 1687 3.078 1.014 4.728 0.3624 1.4340 -0.2336 13dop H14 1688 3.051 1.159 4.627 -1.2181 0.1495 -0.5760 13dop C7 1689 2.889 1.127 4.754 0.2620 -0.0884 0.4036 13dop H11 1690 2.832 1.205 4.703 0.6126 -0.0238 0.1054 13dop H12 1691 2.827 1.040 4.777 0.5140 -0.3776 0.0033 13dop C6 1692 2.943 1.190 4.883 0.4474 0.1751 -0.2124 13dop H9 1693 2.997 1.118 4.946 1.5959 0.2142 -1.1168 13dop H10 1694 3.011 1.273 4.863 0.3855 -0.0426 -1.4381 13dop C5 1695 2.819 1.249 4.961 -0.2207 0.5545 0.4451 13dop H7 1696 2.757 1.304 4.889 -0.4373 0.0864 0.2730 13dop H8 1697 2.756 1.166 4.993 1.0145 -0.7260 -0.3452 13dop C4 1698 2.858 1.352 5.071 0.7302 0.4928 -0.0260 13dop H5 1699 2.779 1.354 5.146 1.1029 -1.0478 0.4292 13dop H6 1700 2.950 1.314 5.116 0.0370 -1.4194 -0.1421 13dop C3 1701 2.875 1.494 5.006 -0.3849 0.4299 -0.6995 13dop H3 1702 2.922 1.491 4.907 1.8513 0.9458 0.2871 13dop H4 1703 2.770 1.524 5.005 -0.4900 0.0722 -1.0459 13dop C2 1704 2.951 1.587 5.109 -0.4724 -0.2720 0.2110 13dop H1 1705 2.898 1.595 5.204 -1.1368 0.0742 -0.1755 13dop H2 1706 3.048 1.551 5.143 -0.2022 0.3137 0.0744 13dop C1 1707 2.959 1.736 5.063 -0.2704 0.0432 -0.0904 13dop O1 1708 2.950 1.779 4.947 -0.1432 -0.4923 0.1760 13dop O7 1709 2.993 1.814 5.170 -0.3117 -0.4970 0.4101 13dop C26 1710 2.988 1.959 5.152 -0.4004 -0.0486 0.1750 13dop H50 1711 3.058 2.005 5.222 2.5023 -1.4927 -1.5628 13dop H51 1712 3.032 1.992 5.058 -1.5708 0.8737 -0.0699 13dop C25 1713 2.851 2.006 5.172 1.1920 0.4462 -0.0339 13dop C24 1714 2.783 1.962 5.303 -0.9863 0.3225 0.3552 13dop O4 1715 2.683 2.057 5.339 0.9651 0.5269 -0.4625 13dop P1 1716 2.595 2.018 5.473 0.1191 -0.6723 0.4776 13dop O2 1717 2.509 2.127 5.515 0.4643 0.0801 0.0951 13dop O3 1718 2.499 1.905 5.460 0.0904 -0.2533 0.0944 13dop O5 1719 2.716 1.991 5.574 0.5279 0.2650 -0.3214 13dop C23 1720 2.686 1.962 5.713 -0.4411 -0.5050 0.5970 13dop C19 1721 2.821 1.903 5.766 -0.0792 -0.0069 0.6986 13dop N1 1722 2.894 1.980 5.872 -0.2006 0.3682 0.5212 13dop C20 1723 2.951 2.087 5.797 0.8693 -0.1769 -0.4618 13dop H36 1724 3.027 2.049 5.729 1.3893 -1.8470 0.9899 13dop H37 1725 3.001 2.161 5.859 2.5921 -1.4490 -0.2563 13dop H38 1726 2.874 2.138 5.739 1.1517 -0.1605 -0.8280 13dop C21 1727 3.019 1.909 5.928 -0.1202 0.1428 -0.3612 13dop H39 1728 3.076 1.960 6.007 -1.2885 -2.8279 2.6393 13dop H40 1729 3.083 1.896 5.841 -0.4489 0.0669 -0.5915 13dop H41 1730 2.991 1.810 5.963 -0.8907 0.1084 -1.0502 13dop C22 1731 2.810 2.025 5.994 0.1289 -0.1757 0.2825 13dop H42 1732 2.865 2.109 6.036 1.3992 -2.6270 4.0970 13dop H43 1733 2.813 1.942 6.065 -0.7805 0.3703 0.9792 13dop H44 1734 2.708 2.046 5.962 -0.3037 1.5089 2.5001 13dop H34 1735 2.807 1.808 5.817 -0.5209 -0.3031 0.0365 13dop H35 1736 2.886 1.895 5.678 -1.7716 -2.0133 -0.4439 13dop H45 1737 2.654 2.053 5.764 -0.3957 0.6549 -1.3552 13dop H46 1738 2.605 1.889 5.706 -2.4679 1.5922 1.1115 13dop H47 1739 2.720 1.874 5.287 1.1760 -0.8536 -2.7900 13dop H48 1740 2.864 1.959 5.376 1.3376 2.3923 -1.9026 13dop H49 1741 2.846 2.116 5.175 1.0514 0.4611 -0.7567 13dop O6 1742 2.767 1.967 5.059 0.1539 0.3118 -0.0625 13dop C27 1743 2.783 2.021 4.940 0.1240 -0.8732 0.4280 13dop O8 1744 2.858 2.110 4.914 0.1469 -0.2655 -0.4749 13dop C28 1745 2.702 1.942 4.843 0.1676 0.2353 0.3264 13dop H52 1746 2.647 1.861 4.891 -0.3529 0.1748 -0.3505 13dop H53 1747 2.766 1.881 4.779 -2.1904 -2.8762 0.7052 13dop C29 1748 2.601 2.025 4.759 0.2441 -0.4474 1.0517 13dop H54 1749 2.527 2.081 4.817 -0.1916 0.1891 -0.0684 13dop H55 1750 2.532 1.958 4.707 -0.3580 0.6154 0.4377 13dop C30 1751 2.661 2.133 4.668 0.0869 1.0191 -0.3729 13dop H56 1752 2.715 2.212 4.721 2.1023 0.9283 -2.1548 13dop H57 1753 2.569 2.169 4.621 -1.6991 1.2186 2.9812 13dop C31 1754 2.758 2.072 4.565 -0.0806 0.7063 0.4761 13dop H58 1755 2.832 2.022 4.628 -2.1960 -1.4739 1.3714 13dop H59 1756 2.799 2.158 4.512 -1.3148 1.8473 1.2813 13dop C32 1757 2.694 1.967 4.469 -0.2701 0.7165 0.4628 13dop H60 1758 2.611 2.016 4.417 -0.9701 -0.8478 0.0675 13dop H61 1759 2.665 1.872 4.513 0.9172 -1.0442 -2.3341 13dop C33 1760 2.801 1.929 4.358 0.8558 -0.0044 -0.1073 13dop H62 1761 2.892 1.891 4.404 0.6338 -0.8785 -0.3829 13dop H63 1762 2.833 2.021 4.308 1.6180 0.2153 0.7401 13dop C34 1763 2.747 1.821 4.267 0.2042 -0.0357 0.1709 13dop H64 1764 2.672 1.866 4.202 0.3897 -0.5144 -0.3929 13dop H65 1765 2.704 1.733 4.316 -0.1030 -0.5456 -0.9730 13dop C35 1766 2.863 1.782 4.171 0.3787 0.7599 -0.0527 13dop H66 1767 2.925 1.704 4.213 -2.1405 -1.0387 0.5548 13dop C36 1768 2.889 1.827 4.052 -0.5484 0.5940 0.0100 13dop H67 1769 2.965 1.778 3.992 0.5815 1.9838 0.2648 13dop C37 1770 2.823 1.950 3.987 -0.2636 0.1229 0.2578 13dop H68 1771 2.899 1.991 3.921 1.9697 -0.4377 2.3643 13dop H69 1772 2.792 2.026 4.059 1.0918 1.1154 -0.1864 13dop C38 1773 2.698 1.904 3.912 0.0613 0.6089 0.0253 13dop H70 1774 2.625 1.866 3.984 2.2556 -2.3355 0.9233 13dop H71 1775 2.725 1.822 3.845 0.0879 0.6208 0.0216 13dop C39 1776 2.629 2.021 3.850 -0.3766 -1.1051 -0.0607 13dop H72 1777 2.639 2.110 3.913 -2.2726 -2.2666 1.9809 13dop H73 1778 2.522 2.001 3.847 -1.0046 1.8545 -0.8639 13dop C40 1779 2.670 2.051 3.702 -0.2884 0.6666 0.4689 13dop H74 1780 2.626 1.974 3.638 0.1440 -1.0493 2.1471 13dop H75 1781 2.773 2.021 3.681 -0.7114 -2.2074 2.0095 13dop C41 1782 2.630 2.193 3.648 0.3721 0.4610 0.1625 13dop H76 1783 2.684 2.268 3.705 1.4117 1.7811 -2.3887 13dop H77 1784 2.523 2.208 3.663 0.4189 0.0266 1.0114 13dop C42 1785 2.667 2.210 3.502 -0.8312 0.1190 -0.0887 13dop H78 1786 2.594 2.160 3.437 -0.1167 -0.1310 -0.7213 13dop H79 1787 2.762 2.160 3.482 0.0446 1.4952 0.5106 13dop C43 1788 2.689 2.355 3.462 -0.4537 0.3312 -0.6413 13dop H80 1789 2.771 2.399 3.520 -1.8432 1.2771 0.6642 13dop H81 1790 2.594 2.408 3.474 0.7334 2.9674 -1.9754 13dop C44 1791 2.719 2.355 3.314 -0.6913 0.1861 -0.0420 13dop H82 1792 2.708 2.461 3.290 0.8014 0.6701 1.2141 13dop H83 1793 2.655 2.289 3.256 -0.5786 0.7581 -0.8249 13dop H84 1794 2.823 2.331 3.290 -0.2882 0.1847 1.5281 14dop C18 1795 0.075 0.650 3.292 0.7387 -0.2077 0.1316 14dop H31 1796 -0.008 0.600 3.241 0.0294 1.2870 -0.2215 14dop H32 1797 0.135 0.691 3.210 0.4857 0.2487 0.1707 14dop H33 1798 0.045 0.739 3.347 1.7377 0.9624 -1.1575 14dop C17 1799 0.158 0.567 3.393 0.1007 -0.2758 -0.0525 14dop H29 1800 0.194 0.478 3.342 2.8868 0.5887 0.2531 14dop H30 1801 0.250 0.618 3.423 1.5607 -0.3808 -3.8149 14dop C16 1802 0.072 0.529 3.520 -0.1016 0.2108 0.8599 14dop H27 1803 -0.016 0.475 3.484 -0.4112 1.5537 -0.4802 14dop H28 1804 0.128 0.459 3.583 -1.2061 -0.8889 0.6539 14dop C15 1805 0.044 0.644 3.612 -0.2299 0.2648 0.2420 14dop H25 1806 -0.031 0.712 3.571 -0.2285 0.7116 0.9638 14dop H26 1807 -0.002 0.592 3.697 -2.2119 0.8216 -0.4245 14dop C14 1808 0.166 0.716 3.669 -0.7999 -0.0309 -0.3829 14dop H23 1809 0.233 0.649 3.725 0.7431 2.0948 0.4442 14dop H24 1810 0.232 0.765 3.597 0.4180 0.3867 0.9617 14dop C13 1811 0.115 0.834 3.757 0.0468 -0.5423 -0.0674 14dop H21 1812 0.054 0.904 3.700 -0.8338 -0.9550 0.3604 14dop H22 1813 0.048 0.793 3.833 -0.2456 0.3231 0.1574 14dop C12 1814 0.236 0.906 3.819 0.2330 -0.0573 0.1514 14dop H19 1815 0.287 0.823 3.868 -1.1530 -0.9375 0.1580 14dop H20 1816 0.296 0.949 3.738 -2.1552 0.1140 -1.6154 14dop C11 1817 0.199 1.018 3.924 0.7441 0.6173 -0.3860 14dop H17 1818 0.126 1.090 3.885 2.3070 1.5873 -1.6152 14dop H18 1819 0.145 0.962 4.001 0.5446 1.0557 -0.2058 14dop C10 1820 0.318 1.082 3.984 -0.6428 0.2526 0.3285 14dop H16 1821 0.361 1.155 3.917 -1.5543 1.1998 0.7527 14dop C9 1822 0.379 1.045 4.096 -0.3261 0.4053 0.2296 14dop H15 1823 0.464 1.108 4.123 -0.1394 0.0711 0.4208 14dop C8 1824 0.338 0.939 4.192 -0.0875 -0.2611 -0.7448 14dop H13 1825 0.297 0.861 4.127 -0.7902 0.6080 -1.3859 14dop H14 1826 0.421 0.898 4.249 -1.2488 -1.5991 0.0210 14dop C7 1827 0.238 0.995 4.299 0.0366 0.3032 0.9696 14dop H11 1828 0.261 1.094 4.340 1.5951 -1.0124 3.5543 14dop H12 1829 0.138 1.002 4.256 -0.8732 -1.8263 2.5501 14dop C6 1830 0.229 0.909 4.430 0.6459 0.6717 0.7865 14dop H9 1831 0.328 0.872 4.460 -0.0749 -0.6977 1.5593 14dop H10 1832 0.184 0.965 4.512 -1.4288 -0.6827 0.6471 14dop C5 1833 0.136 0.785 4.429 0.4417 0.5660 -0.2174 14dop H7 1834 0.035 0.825 4.415 -0.0417 -0.6903 -0.3862 14dop H8 1835 0.148 0.719 4.343 -0.3905 -2.1258 1.6155 14dop C4 1836 0.138 0.710 4.564 -0.3584 0.0724 0.2520 14dop H5 1837 0.078 0.620 4.550 -0.4835 0.1021 0.5937 14dop H6 1838 0.237 0.663 4.566 -0.6457 -0.6171 -0.9151 14dop C3 1839 0.097 0.797 4.690 0.0650 -0.8638 0.4804 14dop H3 1840 0.167 0.877 4.715 1.2944 -1.6951 -0.1557 14dop H4 1841 -0.003 0.838 4.678 0.6339 0.1237 -1.3466 14dop C2 1842 0.074 0.701 4.804 0.5501 -0.5502 0.1395 14dop H1 1843 0.010 0.618 4.775 -0.8202 0.6869 -0.4909 14dop H2 1844 0.168 0.655 4.836 0.8629 -0.8525 -1.1489 14dop C1 1845 0.024 0.772 4.931 0.0922 0.7124 0.5426 14dop O1 1846 0.052 0.880 4.970 -0.4706 0.7842 0.4563 14dop O7 1847 -0.053 0.679 5.000 0.4993 -0.6821 0.2422 14dop C26 1848 -0.108 0.720 5.129 0.0185 -0.4220 0.0708 14dop H50 1849 -0.137 0.634 5.189 2.5983 -0.3408 1.5748 14dop H51 1850 -0.029 0.772 5.184 -0.5632 1.6223 -0.9270 14dop C25 1851 -0.225 0.805 5.102 -0.0763 -0.5323 -0.1073 14dop C24 1852 -0.282 0.890 5.223 -0.4183 -0.1725 -0.8938 14dop O4 1853 -0.267 0.808 5.339 0.5522 -0.1513 0.5679 14dop P1 1854 -0.337 0.857 5.472 -0.7027 -0.0767 0.0739 14dop O2 1855 -0.278 0.979 5.520 -0.6658 -0.2422 -0.0906 14dop O3 1856 -0.483 0.852 5.468 -0.5139 -0.7040 0.1211 14dop O5 1857 -0.275 0.756 5.572 0.8089 0.8152 -0.4842 14dop C23 1858 -0.315 0.753 5.712 -0.0337 -0.2706 0.2668 14dop C19 1859 -0.279 0.622 5.782 0.9658 0.8489 -0.2921 14dop N1 1860 -0.376 0.510 5.744 0.1581 0.1955 -0.2518 14dop C20 1861 -0.370 0.411 5.853 0.3262 0.3317 0.2532 14dop H36 1862 -0.435 0.330 5.818 -2.2660 1.7039 1.5748 14dop H37 1863 -0.416 0.450 5.944 -1.7822 -2.3837 0.4842 14dop H38 1864 -0.268 0.383 5.878 -0.1788 -0.5999 1.3616 14dop C21 1865 -0.327 0.448 5.617 0.3438 -1.1129 1.1854 14dop H39 1866 -0.218 0.446 5.618 0.4435 0.5128 -0.5794 14dop H40 1867 -0.352 0.513 5.533 -1.8013 0.3939 2.9013 14dop H41 1868 -0.375 0.352 5.594 0.3004 -0.5826 -1.2538 14dop C22 1869 -0.522 0.555 5.738 -0.3135 0.3993 -0.0808 14dop H42 1870 -0.579 0.463 5.727 0.9182 -0.5521 1.1737 14dop H43 1871 -0.542 0.623 5.654 1.8553 2.5694 1.0176 14dop H44 1872 -0.539 0.597 5.837 -0.5989 0.1979 -0.0448 14dop H34 1873 -0.178 0.587 5.762 0.1461 -0.0306 -3.4513 14dop H35 1874 -0.286 0.626 5.891 -1.6575 -1.7542 -0.2589 14dop H45 1875 -0.252 0.833 5.751 1.2304 -0.2489 -1.6673 14dop H46 1876 -0.419 0.788 5.720 -0.0311 -0.0860 -0.4680 14dop H47 1877 -0.213 0.974 5.235 1.4441 -1.8626 1.3251 14dop H48 1878 -0.386 0.924 5.217 -0.8111 -1.1926 -0.1218 14dop H49 1879 -0.189 0.881 5.033 2.5703 -1.4532 0.1264 14dop O6 1880 -0.327 0.713 5.051 -0.2005 -0.6505 0.4084 14dop C27 1881 -0.435 0.771 4.990 0.0029 -0.8278 -0.8316 14dop O8 1882 -0.455 0.891 4.976 0.4082 0.2209 0.3874 14dop C28 1883 -0.545 0.664 4.954 -0.1192 -0.4140 0.2658 14dop H52 1884 -0.615 0.720 4.892 0.3768 -1.6394 -1.4486 14dop H53 1885 -0.603 0.625 5.038 0.9198 -0.6701 0.8855 14dop C29 1886 -0.491 0.547 4.865 -0.1654 -0.5808 0.8745 14dop H54 1887 -0.577 0.481 4.856 -0.0754 -0.4131 -2.0075 14dop H55 1888 -0.406 0.503 4.916 1.7858 1.8372 -0.1018 14dop C30 1889 -0.444 0.589 4.720 0.0700 0.2321 0.1118 14dop H56 1890 -0.376 0.674 4.727 -1.0129 1.1041 0.2320 14dop H57 1891 -0.534 0.636 4.682 -0.8790 -0.2636 1.6305 14dop C31 1892 -0.386 0.465 4.639 0.5343 0.2266 0.2456 14dop H58 1893 -0.452 0.380 4.659 1.0865 -0.9865 -2.5983 14dop H59 1894 -0.287 0.436 4.676 -0.0448 -0.4470 1.3227 14dop C32 1895 -0.372 0.502 4.492 0.1313 -0.5439 0.0331 14dop H60 1896 -0.286 0.568 4.485 -0.0959 -0.3438 -1.1303 14dop H61 1897 -0.457 0.560 4.453 -0.2345 1.0043 2.8481 14dop C33 1898 -0.352 0.384 4.396 -0.7316 -0.1359 0.2303 14dop H62 1899 -0.332 0.427 4.298 0.5702 -1.8599 -0.3297 14dop H63 1900 -0.440 0.321 4.381 -1.2366 0.0812 2.0344 14dop C34 1901 -0.219 0.297 4.421 0.0972 0.1670 0.1023 14dop H64 1902 -0.227 0.252 4.520 1.9674 0.7687 0.5653 14dop H65 1903 -0.134 0.365 4.421 -1.1038 1.7851 -1.8947 14dop C35 1904 -0.201 0.189 4.315 -0.1342 0.5456 0.5031 14dop H66 1905 -0.285 0.168 4.250 0.6843 0.4578 -0.5367 14dop C36 1906 -0.094 0.112 4.313 -0.2419 0.3727 0.7644 14dop H67 1907 -0.079 0.041 4.232 1.0873 -1.6026 2.6286 14dop C37 1908 0.033 0.130 4.392 -0.2717 -0.2746 0.2990 14dop H68 1909 0.031 0.057 4.473 2.3846 -1.3703 -0.5095 14dop H69 1910 0.032 0.229 4.439 -1.2480 -0.6286 1.0765 14dop C38 1911 0.163 0.112 4.314 -0.0517 -0.6075 -0.2658 14dop H70 1912 0.248 0.146 4.374 0.3041 -0.5032 -0.8268 14dop H71 1913 0.161 0.181 4.230 1.8105 -0.3138 -0.1178 14dop C39 1914 0.189 -0.028 4.256 -0.3298 -0.3508 -0.0353 14dop H72 1915 0.115 -0.053 4.180 1.4596 -1.7985 -1.4124 14dop H73 1916 0.191 -0.100 4.338 1.3232 -1.0277 -0.6087 14dop C40 1917 0.333 -0.032 4.186 -0.2052 0.2609 -0.4356 14dop H74 1918 0.414 -0.031 4.259 0.1620 2.0067 -0.8118 14dop H75 1919 0.349 0.062 4.132 -2.2537 0.6131 -0.5231 14dop C41 1920 0.353 -0.153 4.096 0.1904 0.2582 0.2029 14dop H76 1921 0.277 -0.155 4.017 -0.8100 -0.2181 1.1549 14dop H77 1922 0.342 -0.240 4.161 0.9446 0.0328 0.0474 14dop C42 1923 0.487 -0.152 4.037 0.1419 -0.2689 -0.3486 14dop H78 1924 0.559 -0.179 4.115 -1.8740 -2.2223 0.9496 14dop H79 1925 0.505 -0.053 3.993 -1.0782 -0.4282 -1.2568 14dop C43 1926 0.494 -0.269 3.940 -0.4907 -0.4839 0.4045 14dop H80 1927 0.434 -0.249 3.851 -0.1872 -1.3888 -0.0149 14dop H81 1928 0.463 -0.364 3.983 -0.5049 -0.8122 -0.3244 14dop C44 1929 0.640 -0.302 3.904 0.5195 -0.1411 0.1261 14dop H82 1930 0.635 -0.376 3.824 -2.1014 0.9626 -0.8231 14dop H83 1931 0.694 -0.340 3.991 -2.2878 -2.8577 0.8410 14dop H84 1932 0.689 -0.210 3.871 -2.0049 2.1358 2.3276 15dop C18 1933 3.733 1.414 4.797 -0.5034 0.3682 -0.5343 15dop H31 1934 3.733 1.380 4.901 0.0944 -2.4264 -1.3576 15dop H32 1935 3.634 1.459 4.791 0.3043 2.6840 1.4772 15dop H33 1936 3.807 1.485 4.760 -0.0024 0.3872 0.4418 15dop C17 1937 3.751 1.308 4.689 -0.2038 -0.0789 0.2949 15dop H29 1938 3.856 1.279 4.692 0.7656 3.0415 1.1117 15dop H30 1939 3.690 1.221 4.715 -0.2925 0.2195 1.1346 15dop C16 1940 3.712 1.373 4.552 -0.0228 0.1188 -0.1249 15dop H27 1941 3.609 1.409 4.559 -0.5012 -0.7320 -2.0792 15dop H28 1942 3.771 1.462 4.533 -2.1329 1.6985 0.3066 15dop C15 1943 3.726 1.274 4.430 -0.1106 -0.1569 -0.3710 15dop H25 1944 3.661 1.187 4.436 -1.0204 0.6112 1.9898 15dop H26 1945 3.700 1.322 4.335 1.2522 0.4414 -0.4654 15dop C14 1946 3.870 1.214 4.412 -0.0787 0.5462 1.0056 15dop H23 1947 3.950 1.287 4.397 -0.0459 0.0817 -1.6725 15dop H24 1948 3.901 1.156 4.500 -0.3814 1.6834 1.8804 15dop C13 1949 3.876 1.132 4.278 0.0379 -0.0477 0.1645 15dop H21 1950 3.795 1.060 4.262 -0.0211 0.2838 -1.1885 15dop H22 1951 3.859 1.190 4.187 0.7703 0.6366 0.4630 15dop C12 1952 4.001 1.040 4.280 -0.3264 0.6793 0.0484 15dop H19 1953 4.080 1.088 4.339 1.1237 -1.0570 -0.3753 15dop H20 1954 3.980 0.947 4.334 4.8528 0.4460 2.2023 15dop C11 1955 4.049 1.006 4.135 -0.0520 -0.0959 -0.3428 15dop H17 1956 4.065 1.093 4.072 -0.3529 0.4586 0.3364 15dop H18 1957 4.148 0.958 4.130 -0.4299 -0.8473 -0.9825 15dop C10 1958 3.953 0.918 4.053 -0.5409 -0.2432 0.2465 15dop H16 1959 3.881 0.967 3.988 -0.7030 -0.4621 0.2593 15dop C9 1960 3.965 0.785 4.042 -0.1330 -0.3838 -0.4103 15dop H15 1961 3.905 0.732 3.969 -1.2133 0.8733 -0.4559 15dop C8 1962 4.063 0.691 4.118 -0.4065 0.1113 0.8316 15dop H13 1963 4.091 0.611 4.049 -2.4245 1.2478 -1.4336 15dop H14 1964 4.162 0.731 4.142 0.0803 -1.3139 1.2724 15dop C7 1965 4.003 0.629 4.249 0.3908 -0.8232 -0.5147 15dop H11 1966 4.009 0.703 4.329 -3.3259 -2.4969 1.5326 15dop H12 1967 3.896 0.612 4.243 0.1519 -2.8394 4.5073 15dop C6 1968 4.079 0.498 4.282 -0.3583 0.1227 0.0312 15dop H9 1969 4.043 0.419 4.216 0.3595 0.3731 -0.6652 15dop H10 1970 4.182 0.527 4.262 -1.4758 2.0919 -3.6232 15dop C5 1971 4.068 0.443 4.426 0.0293 -0.1543 0.2816 15dop H7 1972 4.100 0.520 4.497 -1.6632 1.1948 -0.3664 15dop H8 1973 3.970 0.419 4.468 -0.5112 0.3778 -0.6480 15dop C4 1974 4.158 0.317 4.442 0.2947 -0.6999 0.0875 15dop H5 1975 4.109 0.231 4.395 -0.8116 -0.0123 -0.0596 15dop H6 1976 4.258 0.331 4.399 0.8090 0.3188 1.5569 15dop C3 1977 4.186 0.279 4.588 0.5972 0.0813 -0.1671 15dop H3 1978 4.231 0.366 4.636 -1.2655 1.1797 -0.3073 15dop H4 1979 4.092 0.256 4.640 1.3018 1.3342 1.7505 15dop C2 1980 4.293 0.161 4.590 -0.1040 0.4920 -0.5364 15dop H1 1981 4.257 0.084 4.522 1.7047 -0.5870 -0.3417 15dop H2 1982 4.394 0.194 4.564 -0.1507 -0.7925 -2.5008 15dop C1 1983 4.294 0.109 4.734 0.1729 0.1630 -0.2103 15dop O1 1984 4.371 0.157 4.812 0.2341 -0.3102 -0.1616 15dop O7 1985 4.209 0.008 4.768 -0.3874 0.0738 0.2425 15dop C26 1986 4.188 -0.033 4.903 0.1516 0.0574 -0.0572 15dop H50 1987 4.286 -0.035 4.951 -0.6235 0.9864 1.6472 15dop H51 1988 4.123 0.036 4.957 -0.3219 -0.1965 -0.2947 15dop C25 1989 4.119 -0.169 4.907 0.5593 -0.1134 0.3214 15dop C24 1990 4.075 -0.211 5.047 -0.0620 -0.2360 0.5023 15dop O4 1991 4.184 -0.211 5.136 0.7486 0.0238 0.3374 15dop P1 1992 4.136 -0.189 5.282 -0.0210 -0.1095 -0.0415 15dop O2 1993 4.054 -0.301 5.340 0.0894 -0.2091 0.1101 15dop O3 1994 4.257 -0.195 5.375 0.1063 -0.2279 -0.2854 15dop O5 1995 4.073 -0.040 5.291 0.3722 -0.2348 0.1860 15dop C23 1996 4.144 0.070 5.337 -0.0424 0.2151 0.7966 15dop C19 1997 4.047 0.186 5.355 -0.0463 0.4937 0.7324 15dop N1 1998 3.985 0.176 5.486 0.0523 0.0710 -0.5026 15dop C20 1999 3.864 0.265 5.480 -0.9062 1.2620 0.1814 15dop H36 2000 3.809 0.234 5.391 0.5318 -0.5213 -0.1428 15dop H37 2001 3.896 0.369 5.483 1.5124 0.5594 2.0642 15dop H38 2002 3.806 0.250 5.571 2.5821 -0.5207 2.3446 15dop C21 2003 4.069 0.236 5.595 -0.4008 -0.2986 0.2091 15dop H39 2004 4.155 0.175 5.624 1.3988 1.1531 -1.7757 15dop H40 2005 4.011 0.255 5.686 0.6263 -1.2000 1.0788 15dop H41 2006 4.106 0.333 5.561 1.0345 0.6454 4.0164 15dop C22 2007 3.942 0.035 5.527 0.0777 -0.0273 0.4001 15dop H42 2008 3.897 0.035 5.626 -0.5862 -0.8099 0.1106 15dop H43 2009 4.031 -0.025 5.509 1.1449 1.7053 -0.3452 15dop H44 2010 3.867 -0.005 5.459 0.4759 0.9459 -0.6504 15dop H34 2011 4.094 0.285 5.346 2.2583 -0.6344 -0.6831 15dop H35 2012 3.969 0.174 5.279 1.4131 -1.6795 -0.5417 15dop H45 2013 4.214 0.049 5.418 -0.8800 0.1073 1.5163 15dop H46 2014 4.218 0.095 5.261 -0.3753 -2.1148 -0.3788 15dop H47 2015 4.005 -0.134 5.082 2.6405 2.1253 1.0967 15dop H48 2016 4.041 -0.314 5.030 -0.2990 0.1167 -1.3726 15dop H49 2017 4.030 -0.156 4.845 1.0736 -0.3581 -0.4888 15dop O6 2018 4.209 -0.268 4.847 -1.1709 -0.5682 0.1383 15dop C27 2019 4.146 -0.373 4.798 0.3805 -0.4142 -0.8109 15dop O8 2020 4.021 -0.384 4.784 -0.3183 -0.1058 -0.6452 15dop C28 2021 4.243 -0.474 4.737 -0.6254 -0.8659 -0.7198 15dop H52 2022 4.230 -0.572 4.781 -0.9830 0.2690 1.8985 15dop H53 2023 4.346 -0.439 4.742 -0.7272 -0.5167 -0.9308 15dop C29 2024 4.215 -0.493 4.581 0.2692 -0.1468 -0.2334 15dop H54 2025 4.206 -0.391 4.543 1.6267 -0.0426 -0.3290 15dop H55 2026 4.123 -0.548 4.566 -0.1914 0.4933 0.1919 15dop C30 2027 4.333 -0.555 4.506 -0.6721 0.1894 -0.2763 15dop H56 2028 4.350 -0.657 4.538 0.4785 1.5707 4.2808 15dop H57 2029 4.424 -0.495 4.519 -0.4368 0.0280 -1.1098 15dop C31 2030 4.314 -0.569 4.355 0.3099 0.2745 -0.0801 15dop H58 2031 4.264 -0.479 4.319 -0.6423 0.4772 1.6704 15dop H59 2032 4.247 -0.652 4.333 -1.1492 1.7626 -1.5552 15dop C32 2033 4.442 -0.584 4.270 -0.2294 1.0442 -0.3650 15dop H60 2034 4.479 -0.685 4.292 1.0931 1.4776 -0.5374 15dop H61 2035 4.518 -0.508 4.292 0.4127 0.4460 -0.4725 15dop C33 2036 4.419 -0.572 4.122 0.1576 0.0088 0.5300 15dop H62 2037 4.324 -0.621 4.099 -0.7086 2.2320 -0.9618 15dop H63 2038 4.501 -0.620 4.068 0.7334 0.7311 0.7429 15dop C34 2039 4.416 -0.419 4.081 0.8104 0.7402 -0.3207 15dop H64 2040 4.499 -0.360 4.120 -0.3631 1.9488 0.4432 15dop H65 2041 4.330 -0.368 4.126 1.5357 2.2595 -0.5717 15dop C35 2042 4.412 -0.413 3.929 -0.6180 -0.7844 -0.3861 15dop H66 2043 4.501 -0.458 3.886 0.4573 -0.7283 1.6519 15dop C36 2044 4.318 -0.366 3.852 -0.1826 0.1235 0.3097 15dop H67 2045 4.345 -0.371 3.747 -2.6062 -0.9804 -0.3254 15dop C37 2046 4.190 -0.313 3.893 -0.0186 -0.3091 0.2850 15dop H68 2047 4.148 -0.267 3.803 0.6106 -1.0005 -0.3715 15dop H69 2048 4.208 -0.229 3.962 0.3624 -0.4836 0.3983 15dop C38 2049 4.095 -0.412 3.951 -0.3140 0.6632 -0.4047 15dop H70 2050 3.998 -0.363 3.966 -1.3506 -1.3963 0.0228 15dop H71 2051 4.124 -0.451 4.049 0.3710 -1.9899 -1.5726 15dop C39 2052 4.064 -0.539 3.869 0.4447 0.2978 0.0572 15dop H72 2053 4.001 -0.609 3.925 -1.9710 2.2864 -0.0124 15dop H73 2054 4.154 -0.597 3.849 -0.6735 -1.2291 -0.7770 15dop C40 2055 4.005 -0.523 3.727 0.4480 0.0744 0.3521 15dop H74 2056 3.991 -0.621 3.681 0.7133 0.0832 0.2450 15dop H75 2057 4.086 -0.493 3.660 0.0379 -0.0834 -0.2232 15dop C41 2058 3.875 -0.429 3.731 -0.5690 -0.3732 -0.1395 15dop H76 2059 3.906 -0.326 3.713 -0.6968 -0.0560 1.3499 15dop H77 2060 3.828 -0.437 3.829 0.9573 -1.3714 0.5598 15dop C42 2061 3.771 -0.467 3.621 0.2316 -0.7778 -0.3575 15dop H78 2062 3.688 -0.400 3.647 1.2423 -0.1747 1.5074 15dop H79 2063 3.739 -0.569 3.646 -3.3457 0.6035 1.3880 15dop C43 2064 3.826 -0.446 3.486 0.2221 -0.1994 -0.1019 15dop H80 2065 3.923 -0.496 3.475 -0.6292 -1.4431 -2.9923 15dop H81 2066 3.838 -0.340 3.463 -0.1059 -0.2486 -0.5056 15dop C44 2067 3.729 -0.494 3.375 -0.0122 0.3675 0.8398 15dop H82 2068 3.783 -0.554 3.301 -2.6093 -0.7418 -0.2540 15dop H83 2069 3.682 -0.407 3.329 0.4793 1.0373 1.5620 15dop H84 2070 3.655 -0.564 3.413 -0.2687 -1.4465 -2.6219 16dop C18 2071 0.795 4.751 4.875 0.4860 0.6640 -0.0770 16dop H31 2072 0.856 4.834 4.839 0.8264 -0.3061 -1.8289 16dop H32 2073 0.856 4.663 4.857 0.0176 0.4592 -0.7043 16dop H33 2074 0.782 4.759 4.984 -3.9799 -0.5925 -0.3371 16dop C17 2075 0.660 4.729 4.799 -0.6922 -0.5629 -0.7024 16dop H29 2076 0.683 4.705 4.695 1.2593 -0.1924 -0.3896 16dop H30 2077 0.604 4.648 4.847 1.7330 -0.8717 1.8511 16dop C16 2078 0.564 4.846 4.815 0.5021 0.2184 0.2983 16dop H27 2079 0.526 4.833 4.916 0.1273 0.4590 0.1898 16dop H28 2080 0.618 4.939 4.793 -0.3015 1.1857 2.2466 16dop C15 2081 0.440 4.838 4.713 -0.1846 0.4623 -0.4275 16dop H25 2082 0.462 4.865 4.610 -1.0439 -0.6540 -0.9136 16dop H26 2083 0.410 4.733 4.720 -0.5051 0.6387 1.8592 16dop C14 2084 0.322 4.930 4.758 0.2565 0.8242 0.1311 16dop H23 2085 0.229 4.896 4.712 -0.6784 1.0529 1.7965 16dop H24 2086 0.312 4.909 4.864 -0.0285 -0.9356 -0.2110 16dop C13 2087 0.354 5.074 4.735 0.2483 -0.2649 -0.2885 16dop H21 2088 0.445 5.104 4.788 1.7251 -1.0996 -2.2197 16dop H22 2089 0.379 5.092 4.630 -1.8314 2.2342 -0.4551 16dop C12 2090 0.238 5.173 4.774 -0.4774 0.0894 0.1364 16dop H19 2091 0.154 5.146 4.710 -0.6849 1.5080 -0.2370 16dop H20 2092 0.214 5.165 4.880 1.7651 -0.5631 0.6359 16dop C11 2093 0.271 5.326 4.739 0.6758 0.3574 0.1371 16dop H17 2094 0.176 5.379 4.749 -0.2364 -0.6094 -2.6195 16dop H18 2095 0.333 5.359 4.823 -0.1940 -0.4611 1.1344 16dop C10 2096 0.317 5.358 4.599 -0.8707 1.0014 -0.4337 16dop H16 2097 0.240 5.369 4.524 2.2157 2.0263 -3.7267 16dop C9 2098 0.440 5.400 4.564 0.2745 -0.3295 -0.2885 16dop H15 2099 0.440 5.446 4.466 0.9929 1.9271 0.7045 16dop C8 2100 0.564 5.410 4.647 0.1015 0.3178 -0.4997 16dop H13 2101 0.608 5.510 4.638 0.1425 0.2496 -1.0900 16dop H14 2102 0.545 5.392 4.753 0.3841 0.7360 -0.3757 16dop C7 2103 0.665 5.301 4.598 -0.2750 -0.0114 0.4611 16dop H11 2104 0.630 5.198 4.607 0.7770 -0.8907 -3.7057 16dop H12 2105 0.684 5.323 4.493 -1.5552 -0.0801 0.2131 16dop C6 2106 0.797 5.326 4.668 -1.0471 -0.0687 0.2813 16dop H9 2107 0.828 5.414 4.612 -3.1631 0.0794 -0.7651 16dop H10 2108 0.780 5.354 4.772 1.9673 0.7832 0.6344 16dop C5 2109 0.893 5.202 4.660 0.5113 0.2115 -0.3529 16dop H7 2110 0.868 5.139 4.575 -1.3499 0.2444 0.1235 16dop H8 2111 0.998 5.232 4.649 1.1744 -1.6234 0.6232 16dop C4 2112 0.889 5.102 4.776 0.0463 0.0188 -0.0880 16dop H5 2113 0.789 5.065 4.801 0.3431 0.0782 1.2834 16dop H6 2114 0.948 5.015 4.748 -1.9131 -0.9947 -1.2879 16dop C3 2115 0.934 5.162 4.915 -0.1028 0.8461 0.2792 16dop H3 2116 0.867 5.244 4.939 -0.6477 0.6266 -0.4508 16dop H4 2117 0.942 5.080 4.987 2.4418 -0.6907 -1.5771 16dop C2 2118 1.083 5.216 4.926 -0.5856 -0.6254 -0.0350 16dop H1 2119 1.156 5.144 4.888 -1.8136 -0.6497 -2.6157 16dop H2 2120 1.098 5.306 4.866 0.0781 -1.5640 -1.3258 16dop C1 2121 1.110 5.261 5.062 -0.0614 0.4201 0.1802 16dop O1 2122 1.022 5.306 5.135 0.2357 -0.5682 -0.6125 16dop O7 2123 1.234 5.233 5.102 0.4761 -0.0081 -0.2675 16dop C26 2124 1.291 5.265 5.233 0.0387 -0.1109 0.5190 16dop H50 2125 1.400 5.261 5.225 -0.0108 -0.1655 -0.3138 16dop H51 2126 1.273 5.369 5.261 1.0472 0.5531 -1.0779 16dop C25 2127 1.231 5.167 5.329 -0.2967 0.5681 -0.2470 16dop C24 2128 1.296 5.179 5.475 0.3414 0.0377 0.3848 16dop O4 2129 1.217 5.100 5.573 0.1064 -0.4189 -0.2360 16dop P1 2130 1.254 5.105 5.730 -0.1729 -0.2735 0.0055 16dop O2 2131 1.397 5.076 5.769 0.0504 -0.3436 0.5891 16dop O3 2132 1.237 5.244 5.781 0.1507 -0.8106 0.1969 16dop O5 2133 1.140 5.008 5.779 -0.0513 -0.2313 0.2046 16dop C23 2134 1.140 4.983 5.920 -0.4083 0.5581 0.1092 16dop C19 2135 1.035 4.868 5.946 -0.1554 -0.4652 0.0181 16dop N1 2136 1.031 4.832 6.102 0.1768 0.7775 -0.3200 16dop C20 2137 1.007 4.949 6.189 -0.3894 -0.3006 0.3657 16dop H36 2138 1.027 4.926 6.294 1.3494 1.3082 0.4306 16dop H37 2139 0.907 4.987 6.166 0.5485 3.0842 1.3609 16dop H38 2140 1.084 5.023 6.166 -1.4282 0.2449 -1.5783 16dop C21 2141 1.160 4.776 6.158 0.4561 -0.4017 -0.3183 16dop H39 2142 1.243 4.847 6.154 -0.0100 0.1061 -1.9462 16dop H40 2143 1.186 4.704 6.080 1.6983 2.5146 -2.8172 16dop H41 2144 1.144 4.732 6.256 1.9678 -0.8070 -0.2348 16dop C22 2145 0.923 4.738 6.116 0.0732 0.3152 0.1831 16dop H42 2146 0.914 4.719 6.223 0.0266 -2.7175 -0.2742 16dop H43 2147 0.945 4.645 6.065 0.7515 -0.0741 1.1425 16dop H44 2148 0.828 4.773 6.075 -0.2277 -0.7961 -0.0877 16dop H34 2149 0.937 4.908 5.919 -0.1245 -0.9897 -0.9096 16dop H35 2150 1.069 4.783 5.887 3.4734 -0.5896 2.0297 16dop H45 2151 1.238 4.953 5.956 -0.3817 -1.3576 -1.4002 16dop H46 2152 1.110 5.078 5.965 -0.2964 1.0581 -0.8247 16dop H47 2153 1.395 5.133 5.478 -0.4838 -1.8399 0.2878 16dop H48 2154 1.281 5.286 5.496 2.1964 0.3049 0.4718 16dop H49 2155 1.123 5.174 5.344 -0.1537 0.8302 0.7198 16dop O6 2156 1.263 5.035 5.283 -0.6327 0.6294 0.8116 16dop C27 2157 1.198 4.922 5.306 0.2958 -0.0088 0.2739 16dop O8 2158 1.083 4.917 5.354 -0.0458 -0.1328 -0.1013 16dop C28 2159 1.272 4.804 5.259 0.1158 0.0811 -0.0479 16dop H52 2160 1.215 4.712 5.277 -0.0485 -0.0966 -1.3826 16dop H53 2161 1.365 4.785 5.313 0.6593 -0.9325 -1.2741 16dop C29 2162 1.306 4.800 5.108 -0.4899 0.7148 -0.3083 16dop H54 2163 1.342 4.699 5.087 -0.8719 0.3271 0.8214 16dop H55 2164 1.374 4.878 5.071 0.1636 -0.4892 -1.7650 16dop C30 2165 1.178 4.826 5.028 -0.2135 0.6180 -0.0315 16dop H56 2166 1.136 4.925 5.046 0.5777 1.0583 -0.5620 16dop H57 2167 1.118 4.746 5.073 1.4853 1.1134 3.4471 16dop C31 2168 1.194 4.813 4.873 0.3378 -0.2351 -0.3021 16dop H58 2169 1.282 4.873 4.851 0.7814 -1.5862 -2.4273 16dop H59 2170 1.120 4.877 4.824 1.3333 1.9793 0.9592 16dop C32 2171 1.180 4.668 4.830 -0.5029 -0.0811 -0.1214 16dop H60 2172 1.074 4.644 4.818 -1.1572 3.1092 -1.6809 16dop H61 2173 1.236 4.607 4.901 1.3356 2.6584 0.9427 16dop C33 2174 1.245 4.658 4.685 0.2105 -0.3438 0.3042 16dop H62 2175 1.354 4.670 4.691 -0.0007 2.6572 -0.2885 16dop H63 2176 1.212 4.740 4.621 -0.9009 -1.3874 -0.5047 16dop C34 2177 1.223 4.529 4.607 0.2602 0.9458 0.1957 16dop H64 2178 1.119 4.497 4.605 -0.0094 1.5991 1.9634 16dop H65 2179 1.270 4.449 4.664 0.9952 0.9367 -0.4108 16dop C35 2180 1.299 4.503 4.478 -0.2052 0.1194 -0.3889 16dop H66 2181 1.407 4.493 4.480 -0.1423 0.7627 1.7247 16dop C36 2182 1.232 4.461 4.368 -0.4864 0.3865 0.3285 16dop H67 2183 1.295 4.434 4.284 -0.8194 2.8152 -0.7627 16dop C37 2184 1.080 4.451 4.352 -0.7114 0.2201 0.3829 16dop H68 2185 1.029 4.392 4.428 -1.0536 -0.2720 -0.2246 16dop H69 2186 1.072 4.403 4.254 -0.5859 1.9169 -0.5069 16dop C38 2187 1.026 4.596 4.326 -0.6269 -0.3419 -0.2918 16dop H70 2188 1.088 4.635 4.245 0.5628 -2.0449 -0.2506 16dop H71 2189 1.037 4.656 4.416 -4.0432 -1.6162 1.1530 16dop C39 2190 0.878 4.597 4.277 0.5007 0.0160 -0.1209 16dop H72 2191 0.824 4.536 4.350 2.2314 -0.1307 1.1125 16dop H73 2192 0.873 4.555 4.177 1.9302 -1.3354 0.3440 16dop C40 2193 0.813 4.734 4.267 0.0851 -0.0725 -0.5357 16dop H74 2194 0.815 4.780 4.366 -0.1851 -0.2091 -0.4673 16dop H75 2195 0.709 4.723 4.237 -0.1697 -3.5265 1.1017 16dop C41 2196 0.882 4.841 4.172 -0.3533 1.0135 0.7014 16dop H76 2197 0.820 4.884 4.093 -0.3259 1.1473 0.7517 16dop H77 2198 0.964 4.793 4.118 -2.2406 -0.1199 -1.3154 16dop C42 2199 0.922 4.975 4.241 0.0037 0.2613 -0.1500 16dop H78 2200 0.995 5.024 4.175 -0.4193 0.0646 -0.7727 16dop H79 2201 0.987 4.954 4.326 -0.4562 -0.1833 0.0911 16dop C43 2202 0.817 5.071 4.290 0.0386 -1.0164 0.3941 16dop H80 2203 0.863 5.152 4.347 -2.6439 0.3991 0.7114 16dop H81 2204 0.745 5.022 4.355 -0.7409 -1.5440 -0.8373 16dop C44 2205 0.740 5.137 4.185 0.0939 0.5743 0.9036 16dop H82 2206 0.813 5.184 4.119 0.0660 -1.4868 -0.6640 16dop H83 2207 0.660 5.200 4.226 -0.3706 -0.0670 0.9997 16dop H84 2208 0.689 5.059 4.129 2.2531 -0.1640 -0.1173 17dop C18 2209 0.190 2.072 3.763 -0.0094 -0.2843 0.5925 17dop H31 2210 0.143 2.000 3.696 -1.2429 1.2622 -0.2846 17dop H32 2211 0.225 2.147 3.691 -0.4435 -2.0653 -1.6141 17dop H33 2212 0.120 2.116 3.834 -2.4210 1.0930 -2.3899 17dop C17 2213 0.305 2.000 3.825 0.1141 -0.2327 0.1491 17dop H29 2214 0.383 2.074 3.845 -0.3926 0.0178 1.3057 17dop H30 2215 0.274 1.951 3.917 -0.3949 -0.4579 -0.1380 17dop C16 2216 0.370 1.904 3.724 -0.0815 -0.1526 0.3567 17dop H27 2217 0.299 1.836 3.676 0.5113 -1.2451 0.9917 17dop H28 2218 0.417 1.960 3.643 1.1398 -2.6627 -0.8023 17dop C15 2219 0.491 1.822 3.785 0.3161 0.5106 0.5146 17dop H25 2220 0.457 1.728 3.829 0.2196 -0.1134 -0.8258 17dop H26 2221 0.561 1.806 3.702 -0.4066 0.1774 -0.0399 17dop C14 2222 0.571 1.890 3.908 0.4478 -0.4153 1.2311 17dop H23 2223 0.614 1.987 3.881 1.2903 -1.4207 -1.2923 17dop H24 2224 0.503 1.905 3.992 -0.7711 -1.4689 0.4554 17dop C13 2225 0.692 1.810 3.960 0.1611 0.2004 0.0906 17dop H21 2226 0.670 1.705 3.980 0.0703 0.1907 -0.0504 17dop H22 2227 0.777 1.813 3.891 1.1237 -2.0386 1.0943 17dop C12 2228 0.740 1.864 4.098 -0.2514 0.3031 0.2167 17dop H19 2229 0.751 1.973 4.092 2.5402 0.0056 -1.2457 17dop H20 2230 0.654 1.856 4.166 -0.0211 0.7550 0.5670 17dop C11 2231 0.872 1.803 4.151 -0.0781 0.4548 -0.1366 17dop H17 2232 0.849 1.698 4.167 -1.5764 0.6440 -0.8738 17dop H18 2233 0.939 1.811 4.066 -1.9661 -0.9598 -1.8313 17dop C10 2234 0.934 1.876 4.272 -0.0032 -0.6178 -0.2632 17dop H16 2235 1.031 1.922 4.259 0.1975 -1.3284 -1.5042 17dop C9 2236 0.878 1.880 4.392 0.1919 0.6319 0.0594 17dop H15 2237 0.930 1.931 4.472 2.1950 -1.0398 -0.0815 17dop C8 2238 0.747 1.813 4.438 0.1622 0.5966 -0.1361 17dop H13 2239 0.659 1.867 4.407 -0.4715 -1.4060 -2.0924 17dop H14 2240 0.745 1.714 4.390 -0.3820 0.0218 1.0238 17dop C7 2241 0.738 1.801 4.590 0.0550 -0.1447 -0.6058 17dop H11 2242 0.831 1.756 4.625 -1.0101 -0.7784 1.5638 17dop H12 2243 0.726 1.898 4.639 -1.0251 -1.6679 2.3415 17dop C6 2244 0.633 1.700 4.642 0.2621 -0.0603 -0.0536 17dop H9 2245 0.537 1.720 4.595 -1.6448 -2.9106 2.2995 17dop H10 2246 0.672 1.601 4.618 -1.4432 -0.7941 0.0770 17dop C5 2247 0.608 1.722 4.791 -0.1774 0.4670 -0.2484 17dop H7 2248 0.699 1.705 4.848 -0.8281 -0.7709 0.4685 17dop H8 2249 0.569 1.822 4.809 -0.8869 0.1373 0.0758 17dop C4 2250 0.503 1.613 4.833 -0.0939 -0.4433 0.2754 17dop H5 2251 0.417 1.600 4.766 1.0684 -2.7241 -0.8893 17dop H6 2252 0.548 1.514 4.827 -0.2953 -0.6225 1.4322 17dop C3 2253 0.459 1.631 4.975 -0.2409 -0.9087 -0.0398 17dop H3 2254 0.552 1.647 5.030 -1.5193 -1.0018 2.2960 17dop H4 2255 0.409 1.725 5.001 0.8943 -0.1763 -0.3819 17dop C2 2256 0.403 1.504 5.036 -0.0425 0.3478 -0.8307 17dop H1 2257 0.358 1.525 5.134 -0.2291 1.6326 -1.1690 17dop H2 2258 0.325 1.461 4.972 -0.7102 0.4688 -0.1221 17dop C1 2259 0.507 1.392 5.053 -0.7800 0.3179 0.2022 17dop O1 2260 0.489 1.281 5.023 0.7223 -0.1549 -0.1040 17dop O7 2261 0.633 1.439 5.084 -0.3258 0.3102 -0.6921 17dop C26 2262 0.756 1.361 5.066 0.2803 -0.5106 0.4570 17dop H50 2263 0.774 1.282 5.140 -0.7773 1.2369 2.7258 17dop H51 2264 0.750 1.316 4.967 0.7193 1.4785 -0.5043 17dop C25 2265 0.878 1.457 5.084 0.2882 -0.0868 -0.1192 17dop C24 2266 0.848 1.554 5.203 -0.5267 -0.1549 -0.0353 17dop O4 2267 0.973 1.607 5.258 0.3989 -0.1113 -0.2308 17dop P1 2268 0.971 1.712 5.380 0.4599 -0.4871 0.3006 17dop O2 2269 0.865 1.811 5.345 0.1699 0.1451 0.1373 17dop O3 2270 0.931 1.646 5.502 -0.3851 0.6289 0.4435 17dop O5 2271 1.124 1.770 5.387 0.6323 0.0353 0.0277 17dop C23 2272 1.230 1.693 5.443 0.1487 -0.5308 0.3800 17dop C19 2273 1.239 1.565 5.361 -0.8867 0.1162 -0.2213 17dop N1 2274 1.371 1.489 5.366 0.5434 -0.2516 -1.0278 17dop C20 2275 1.489 1.572 5.319 -0.1858 -0.0654 0.4368 17dop H36 2276 1.488 1.661 5.382 1.5730 -0.6989 1.4198 17dop H37 2277 1.468 1.595 5.214 1.7232 -1.9587 -0.4187 17dop H38 2278 1.581 1.516 5.335 -1.1139 -1.3353 1.5466 17dop C21 2279 1.350 1.383 5.261 -0.2789 0.3185 -0.8149 17dop H39 2280 1.442 1.330 5.237 0.8076 0.3074 2.8355 17dop H40 2281 1.317 1.441 5.174 -3.9541 -0.7593 -0.3107 17dop H41 2282 1.274 1.308 5.283 1.8653 -1.6674 0.2391 17dop C22 2283 1.404 1.436 5.502 0.3251 0.4325 0.8719 17dop H42 2284 1.436 1.521 5.562 -0.5186 1.0284 0.5124 17dop H43 2285 1.487 1.365 5.505 0.1487 0.2557 1.9436 17dop H44 2286 1.321 1.379 5.545 -0.0104 -1.3599 -1.9193 17dop H34 2287 1.163 1.496 5.397 -0.1627 -0.0384 1.0874 17dop H35 2288 1.235 1.587 5.254 0.9707 -0.5147 -0.4621 17dop H45 2289 1.323 1.750 5.439 -0.7865 1.0403 -0.0110 17dop H46 2290 1.217 1.663 5.547 -2.3975 0.6958 0.5081 17dop H47 2291 0.780 1.634 5.174 -1.3774 -0.5822 0.7219 17dop H48 2292 0.792 1.500 5.280 -0.8751 0.8917 0.4566 17dop H49 2293 0.970 1.401 5.103 0.4955 0.5966 1.0204 17dop O6 2294 0.897 1.536 4.970 0.3607 0.0808 -0.2451 17dop C27 2295 1.018 1.587 4.946 -0.2459 0.4442 0.7339 17dop O8 2296 1.118 1.566 5.010 0.1392 0.4509 -1.1265 17dop C28 2297 1.007 1.647 4.814 -0.2254 0.0217 0.4134 17dop H52 2298 0.971 1.748 4.831 2.1740 0.4697 3.9725 17dop H53 2299 0.928 1.594 4.761 1.4186 -0.8190 -1.3328 17dop C29 2300 1.138 1.644 4.738 -0.4172 -0.8621 0.3042 17dop H54 2301 1.173 1.542 4.723 0.2869 -0.8224 1.5488 17dop H55 2302 1.205 1.708 4.795 -0.6611 -0.9033 0.6421 17dop C30 2303 1.122 1.697 4.595 -0.0150 -0.1383 0.0751 17dop H56 2304 1.081 1.797 4.611 -1.7306 -0.8289 0.2546 17dop H57 2305 1.051 1.629 4.547 0.0623 1.4045 -2.4312 17dop C31 2306 1.248 1.702 4.510 0.0020 -0.2320 0.1113 17dop H58 2307 1.282 1.599 4.503 0.4844 -0.0773 0.0985 17dop H59 2308 1.327 1.761 4.557 -2.8308 3.1599 1.0383 17dop C32 2309 1.233 1.748 4.360 -0.3514 0.1971 0.7472 17dop H60 2310 1.201 1.851 4.343 3.1024 1.0283 -1.9517 17dop H61 2311 1.152 1.680 4.331 -1.0256 1.3753 -0.2818 17dop C33 2312 1.344 1.729 4.264 -0.1925 -0.1340 0.5443 17dop H62 2313 1.390 1.630 4.271 0.3081 0.0980 0.5605 17dop H63 2314 1.425 1.798 4.289 -0.5346 0.7575 -0.7048 17dop C34 2315 1.297 1.752 4.117 -0.4386 -0.6330 -0.0391 17dop H64 2316 1.249 1.850 4.110 -0.1290 -0.3426 1.6274 17dop H65 2317 1.225 1.676 4.083 0.0287 -0.3114 -1.8420 17dop C35 2318 1.418 1.752 4.024 0.0198 0.7061 0.1144 17dop H66 2319 1.461 1.851 4.013 -2.5271 1.9889 0.7725 17dop C36 2320 1.477 1.639 3.974 0.6408 -0.7827 -0.5701 17dop H67 2321 1.574 1.653 3.926 0.5879 2.1782 -0.0128 17dop C37 2322 1.428 1.493 4.001 -0.5296 -0.8885 -0.2811 17dop H68 2323 1.352 1.486 4.079 -1.1672 -0.7769 -0.8888 17dop H69 2324 1.505 1.427 4.042 -1.7210 -2.2923 -0.2460 17dop C38 2325 1.380 1.431 3.870 0.1495 -0.8473 -0.2831 17dop H70 2326 1.455 1.414 3.792 -0.6111 0.6966 -1.4082 17dop H71 2327 1.300 1.495 3.833 -0.1973 -1.2141 -0.1811 17dop C39 2328 1.314 1.294 3.893 0.3864 -0.0294 0.5603 17dop H72 2329 1.244 1.293 3.977 0.7569 0.5630 0.8804 17dop H73 2330 1.389 1.216 3.911 1.1066 0.2447 -1.0178 17dop C40 2331 1.246 1.253 3.761 0.2850 0.6176 0.5913 17dop H74 2332 1.307 1.276 3.673 0.9182 -0.4929 0.7210 17dop H75 2333 1.153 1.310 3.763 0.0151 0.1706 1.0760 17dop C41 2334 1.222 1.104 3.738 0.0197 0.3829 -0.7093 17dop H76 2335 1.162 1.067 3.820 0.2580 1.5435 0.0060 17dop H77 2336 1.326 1.069 3.739 -0.0721 -0.0312 -2.5103 17dop C42 2337 1.155 1.076 3.603 -0.4331 0.3376 -0.1210 17dop H78 2338 1.206 1.135 3.526 0.9854 -1.0488 -0.2959 17dop H79 2339 1.049 1.100 3.610 -0.1362 1.7585 -0.2134 17dop C43 2340 1.153 0.923 3.559 -0.5679 -0.3525 -0.2220 17dop H80 2341 1.098 0.911 3.466 -1.7686 1.3044 0.2381 17dop H81 2342 1.113 0.858 3.638 -0.4895 -0.8492 -0.5854 17dop C44 2343 1.297 0.889 3.518 -0.8619 0.7472 0.7900 17dop H82 2344 1.360 0.868 3.605 -0.3319 0.9651 0.4638 17dop H83 2345 1.345 0.972 3.467 -0.3747 0.0252 0.0396 17dop H84 2346 1.289 0.798 3.458 -0.3272 0.7924 0.6467 18dop C18 2347 2.263 4.583 3.378 0.5203 0.1714 -0.2970 18dop H31 2348 2.312 4.526 3.298 1.2325 1.8153 -1.0790 18dop H32 2349 2.190 4.652 3.336 1.1520 -0.0856 -1.8700 18dop H33 2350 2.204 4.508 3.432 -2.4241 2.2244 -0.4827 18dop C17 2351 2.350 4.650 3.489 -0.3084 0.0761 0.0129 18dop H29 2352 2.386 4.578 3.563 0.2590 1.7431 1.4223 18dop H30 2353 2.438 4.689 3.438 -0.7684 0.2298 -0.6727 18dop C16 2354 2.265 4.752 3.561 -0.0569 -0.0355 0.5147 18dop H27 2355 2.254 4.843 3.502 -1.4088 -0.6213 -0.1795 18dop H28 2356 2.165 4.710 3.572 0.3483 -1.4606 -0.7420 18dop C15 2357 2.331 4.796 3.693 0.4828 -0.0548 -0.4864 18dop H25 2358 2.370 4.714 3.753 -0.8326 -0.8707 -0.6979 18dop H26 2359 2.422 4.852 3.671 0.8346 0.7668 2.5436 18dop C14 2360 2.250 4.893 3.781 0.1302 -0.8676 -0.8571 18dop H23 2361 2.226 4.982 3.722 -1.2698 1.1902 2.4972 18dop H24 2362 2.151 4.858 3.809 0.5227 -2.2278 -1.0891 18dop C13 2363 2.333 4.951 3.898 0.3302 -0.4110 0.8953 18dop H21 2364 2.435 4.978 3.869 0.3864 0.1714 1.6029 18dop H22 2365 2.297 5.050 3.927 0.7067 -0.2108 0.6950 18dop C12 2366 2.323 4.857 4.020 -0.8067 -0.3440 0.2820 18dop H19 2367 2.227 4.811 4.044 -0.8221 -0.6309 -0.3052 18dop H20 2368 2.385 4.768 4.006 -0.7968 -0.2711 -0.1490 18dop C11 2369 2.379 4.924 4.145 -0.6179 -0.4900 -0.3531 18dop H17 2370 2.466 4.986 4.125 -0.3831 -0.8817 -0.5813 18dop H18 2371 2.312 5.001 4.182 0.5029 1.4429 -2.1088 18dop C10 2372 2.408 4.825 4.254 -0.0591 0.6881 -0.2649 18dop H16 2373 2.353 4.732 4.242 -0.3514 0.8602 -0.2716 18dop C9 2374 2.496 4.838 4.351 -0.3577 -0.3886 -1.0111 18dop H15 2375 2.516 4.753 4.416 0.6622 1.2231 0.9003 18dop C8 2376 2.569 4.967 4.389 0.6337 -0.4997 -0.0789 18dop H13 2377 2.536 5.050 4.327 0.6646 0.2179 0.8349 18dop H14 2378 2.551 4.983 4.496 -1.7918 0.4659 -0.5698 18dop C7 2379 2.717 4.957 4.360 -0.8571 -0.7784 -0.2089 18dop H11 2380 2.725 4.915 4.260 -0.3258 -3.6376 0.9561 18dop H12 2381 2.756 5.059 4.355 -1.2420 -0.5097 1.4381 18dop C6 2382 2.792 4.874 4.464 -0.6227 0.2859 -0.8876 18dop H9 2383 2.747 4.774 4.467 -1.0363 0.4971 0.1793 18dop H10 2384 2.898 4.858 4.442 0.1215 1.1818 1.7309 18dop C5 2385 2.796 4.938 4.604 0.1318 -0.1609 -0.0348 18dop H7 2386 2.825 5.043 4.591 -0.3762 0.5541 3.5386 18dop H8 2387 2.695 4.932 4.643 0.2309 1.2512 0.4985 18dop C4 2388 2.892 4.869 4.698 -0.0509 1.1082 -0.1693 18dop H5 2389 2.884 4.760 4.702 -2.9006 1.1423 -1.5941 18dop H6 2390 2.990 4.897 4.659 -1.0659 2.2695 -2.0998 18dop C3 2391 2.864 4.918 4.836 0.3219 -0.1080 -0.2861 18dop H3 2392 2.874 5.026 4.840 1.1364 -0.1917 0.2897 18dop H4 2393 2.761 4.890 4.860 -0.2127 2.0709 0.1512 18dop C2 2394 2.966 4.859 4.938 0.0116 0.0665 0.6075 18dop H1 2395 2.960 4.751 4.949 1.4005 -0.0234 0.6816 18dop H2 2396 3.066 4.865 4.894 -0.7352 0.0184 -1.1888 18dop C1 2397 2.945 4.923 5.075 0.0881 0.1862 -0.8340 18dop O1 2398 2.908 4.861 5.170 0.2756 -0.1752 0.3531 18dop O7 2399 2.979 5.054 5.076 0.3123 -0.6881 -0.0656 18dop C26 2400 2.941 5.126 5.192 -0.0690 -0.3297 -0.0825 18dop H50 2401 2.833 5.130 5.202 0.0631 0.6664 1.2419 18dop H51 2402 2.998 5.098 5.281 1.8661 1.2977 -0.7253 18dop C25 2403 2.994 5.265 5.166 0.1235 0.6280 -0.0517 18dop C24 2404 3.013 5.333 5.309 0.5043 -0.1261 -0.0193 18dop O4 2405 3.034 5.472 5.283 1.2380 -0.1614 -0.4649 18dop P1 2406 3.020 5.572 5.409 -0.2248 0.7179 -0.0277 18dop O2 2407 3.070 5.708 5.381 -0.4671 0.0913 -0.8752 18dop O3 2408 2.885 5.599 5.447 -0.5350 -0.1369 0.3481 18dop O5 2409 3.116 5.506 5.512 -0.2222 0.4120 0.5167 18dop C23 2410 3.068 5.527 5.650 0.1771 -0.2859 0.1531 18dop C19 2411 3.200 5.544 5.736 0.4617 0.2260 -0.2453 18dop N1 2412 3.254 5.678 5.738 -0.6713 -0.6852 -0.4985 18dop C20 2413 3.298 5.721 5.595 0.1996 -0.4847 0.0978 18dop H36 2414 3.204 5.743 5.545 1.0552 -0.2475 -1.4567 18dop H37 2415 3.348 5.640 5.542 -0.1987 -1.1585 0.7288 18dop H38 2416 3.361 5.809 5.600 1.4466 -1.1995 -1.9171 18dop C21 2417 3.376 5.678 5.830 0.0398 -0.1156 -0.1898 18dop H39 2418 3.421 5.778 5.832 -0.7091 0.3331 -2.6376 18dop H40 2419 3.455 5.612 5.795 1.2965 1.5807 -0.6747 18dop H41 2420 3.362 5.643 5.933 2.1981 -2.9783 -0.7377 18dop C22 2421 3.154 5.779 5.797 -0.1146 -0.5295 0.3831 18dop H42 2422 3.067 5.790 5.732 0.5027 1.9345 -0.1550 18dop H43 2423 3.193 5.881 5.807 -0.2072 -0.2978 -1.2202 18dop H44 2424 3.121 5.730 5.888 0.4110 0.1345 0.9453 18dop H34 2425 3.185 5.507 5.837 0.2363 1.3878 0.1576 18dop H35 2426 3.279 5.487 5.688 -0.2313 -0.7634 -0.2561 18dop H45 2427 3.008 5.618 5.663 -1.0548 -0.9236 -0.8256 18dop H46 2428 3.005 5.443 5.678 2.4562 -2.8427 -1.8401 18dop H47 2429 2.915 5.325 5.356 0.0274 0.6893 -0.8523 18dop H48 2430 3.096 5.292 5.368 0.1225 -2.8508 -1.2364 18dop H49 2431 3.095 5.244 5.130 -0.1730 -1.7462 0.3381 18dop O6 2432 2.923 5.341 5.063 0.2717 0.6490 0.8981 18dop C27 2433 2.805 5.392 5.092 0.2451 0.3040 0.3905 18dop O8 2434 2.734 5.344 5.177 -0.0253 -0.4265 -0.2139 18dop C28 2435 2.764 5.493 4.995 0.3059 -0.2856 0.4361 18dop H52 2436 2.849 5.542 4.947 -1.2828 1.5614 -0.5896 18dop H53 2437 2.696 5.559 5.049 -0.3527 -0.7799 0.2227 18dop C29 2438 2.675 5.433 4.885 -0.1272 -0.1743 0.3662 18dop H54 2439 2.620 5.513 4.835 0.0995 -1.4660 -2.0819 18dop H55 2440 2.606 5.359 4.925 -1.4874 1.5781 1.3673 18dop C30 2441 2.764 5.375 4.775 0.3244 -0.8700 0.1607 18dop H56 2442 2.831 5.300 4.820 -0.5034 -2.5616 -1.2784 18dop H57 2443 2.824 5.457 4.736 1.2852 -1.1194 1.0691 18dop C31 2444 2.679 5.307 4.667 0.0098 0.3376 -0.1802 18dop H58 2445 2.620 5.225 4.710 0.0697 0.1316 -0.4852 18dop H59 2446 2.753 5.256 4.604 -3.2659 -4.0772 -0.9890 18dop C32 2447 2.596 5.399 4.574 0.0073 -0.3374 0.1540 18dop H60 2448 2.665 5.474 4.535 -0.8113 1.1888 1.5357 18dop H61 2449 2.520 5.442 4.639 0.5313 0.0234 0.5274 18dop C33 2450 2.535 5.329 4.455 -0.1472 -0.0448 -0.7234 18dop H62 2451 2.456 5.262 4.488 -0.0890 0.7236 1.0653 18dop H63 2452 2.617 5.270 4.415 -0.5337 0.3707 -2.2340 18dop C34 2453 2.497 5.427 4.344 0.2540 0.5531 0.4785 18dop H64 2454 2.583 5.486 4.309 0.2785 -0.3612 -1.1015 18dop H65 2455 2.437 5.506 4.389 1.6717 3.8123 -2.7909 18dop C35 2456 2.421 5.357 4.237 -0.8022 0.6638 -0.3028 18dop H66 2457 2.351 5.283 4.278 -0.5891 0.4406 -0.3364 18dop C36 2458 2.435 5.366 4.105 0.5372 0.3569 -0.0858 18dop H67 2459 2.362 5.322 4.037 -0.4963 0.8593 0.6785 18dop C37 2460 2.527 5.460 4.029 0.0120 -0.2306 -0.5271 18dop H68 2461 2.552 5.551 4.084 2.7739 -1.2002 0.0384 18dop H69 2462 2.470 5.484 3.940 1.0037 0.4132 -1.0060 18dop C38 2463 2.653 5.377 3.998 -0.7994 -0.7489 -1.0455 18dop H70 2464 2.623 5.289 3.941 0.6188 -0.4873 -2.2466 18dop H71 2465 2.714 5.351 4.085 -0.4282 0.8302 -0.7942 18dop C39 2466 2.761 5.458 3.913 0.0626 0.6502 -0.3741 18dop H72 2467 2.831 5.378 3.885 -2.3013 -2.4979 1.8785 18dop H73 2468 2.809 5.531 3.978 0.0992 -1.3828 2.0791 18dop C40 2469 2.707 5.517 3.789 0.2987 -0.2282 -0.2457 18dop H74 2470 2.626 5.584 3.817 -0.9930 -2.4347 1.6073 18dop H75 2471 2.679 5.428 3.732 -1.3019 -2.0130 3.0733 18dop C41 2472 2.815 5.597 3.716 0.1030 1.0896 0.2971 18dop H76 2473 2.907 5.538 3.706 -0.6865 -0.4406 1.6502 18dop H77 2474 2.847 5.683 3.776 -0.6313 0.7565 1.1759 18dop C42 2475 2.778 5.651 3.574 0.1390 -0.0420 -0.3703 18dop H78 2476 2.695 5.720 3.588 0.0625 -0.4277 1.3893 18dop H79 2477 2.743 5.581 3.498 -1.1663 1.2114 -0.9730 18dop C43 2478 2.892 5.737 3.509 0.4432 0.1581 0.3470 18dop H80 2479 2.987 5.684 3.505 -0.0733 -0.8028 0.3656 18dop H81 2480 2.906 5.816 3.582 -2.9845 2.6815 -1.4423 18dop C44 2481 2.847 5.796 3.374 0.2140 0.1595 0.4978 18dop H82 2482 2.758 5.859 3.384 -0.7564 -0.9055 -1.0685 18dop H83 2483 2.824 5.720 3.299 -0.2706 1.9865 -1.3088 18dop H84 2484 2.923 5.865 3.335 0.4787 1.7905 3.5888 19dop C18 2485 2.289 1.412 3.548 0.0068 0.2105 0.1174 19dop H31 2486 2.257 1.498 3.489 2.3583 0.7345 -0.4653 19dop H32 2487 2.197 1.373 3.593 -0.5467 -0.8103 -1.7912 19dop H33 2488 2.329 1.334 3.483 -1.9672 -1.4149 0.7482 19dop C17 2489 2.390 1.447 3.656 0.3809 -0.4860 0.1941 19dop H29 2490 2.340 1.513 3.727 -0.1829 -0.8897 0.1861 19dop H30 2491 2.413 1.355 3.712 -1.3547 -1.2438 -0.2613 19dop C16 2492 2.518 1.504 3.591 0.3663 -0.1061 -0.4197 19dop H27 2493 2.563 1.422 3.535 -1.1951 -2.3302 1.3813 19dop H28 2494 2.489 1.589 3.529 -2.0628 0.0352 0.7806 19dop C15 2495 2.623 1.559 3.690 -0.2621 0.2099 -0.6552 19dop H25 2496 2.704 1.607 3.634 0.5983 -1.1300 -0.6248 19dop H26 2497 2.574 1.633 3.753 0.3631 -0.0625 0.1729 19dop C14 2498 2.699 1.451 3.779 0.1808 0.5444 -0.2621 19dop H23 2499 2.626 1.374 3.803 -1.3832 1.6962 -1.0893 19dop H24 2500 2.775 1.407 3.715 -1.8133 0.5166 -2.8123 19dop C13 2501 2.775 1.503 3.899 0.3701 -0.1107 0.1080 19dop H21 2502 2.864 1.560 3.873 0.1162 0.6925 0.9532 19dop H22 2503 2.706 1.570 3.951 -0.3215 0.4035 -1.4150 19dop C12 2504 2.825 1.383 3.976 0.2445 0.0583 0.2161 19dop H19 2505 2.747 1.313 4.007 0.1967 -0.8100 -1.7161 19dop H20 2506 2.895 1.334 3.908 1.6992 4.1633 -1.5249 19dop C11 2507 2.911 1.423 4.097 0.6338 -0.4243 -0.3777 19dop H17 2508 2.998 1.473 4.054 -0.9018 1.2699 -1.6561 19dop H18 2509 2.856 1.498 4.154 1.0506 2.7032 -3.7420 19dop C10 2510 2.953 1.303 4.186 -0.4656 0.3516 0.1168 19dop H16 2511 2.914 1.299 4.288 -1.3151 -1.1625 -0.2489 19dop C9 2512 3.035 1.207 4.150 0.5516 -0.1274 -0.0093 19dop H15 2513 3.059 1.126 4.219 0.6573 0.4762 0.6716 19dop C8 2514 3.108 1.197 4.024 -0.1034 -0.1288 0.1712 19dop H13 2515 3.053 1.125 3.963 0.2003 -1.1837 1.1058 19dop H14 2516 3.131 1.289 3.971 -0.3208 0.1931 0.6329 19dop C7 2517 3.244 1.125 4.044 0.5695 0.2342 -0.3133 19dop H11 2518 3.240 1.046 4.119 1.5219 0.2885 -0.2031 19dop H12 2519 3.270 1.099 3.941 1.8225 1.2300 -0.2646 19dop C6 2520 3.354 1.217 4.090 -0.1166 -0.0906 -0.3083 19dop H9 2521 3.446 1.161 4.075 1.2915 1.4111 2.0075 19dop H10 2522 3.371 1.298 4.019 0.1990 -0.3593 -0.5398 19dop C5 2523 3.350 1.278 4.233 0.4364 -0.5701 0.3672 19dop H7 2524 3.430 1.352 4.245 -1.4594 1.5591 0.4697 19dop H8 2525 3.265 1.344 4.251 0.3849 -0.7232 0.6995 19dop C4 2526 3.344 1.160 4.336 -0.0845 0.0407 -0.9947 19dop H5 2527 3.263 1.087 4.326 -0.9273 0.7670 0.1884 19dop H6 2528 3.441 1.113 4.323 -0.2773 -0.3997 -0.8669 19dop C3 2529 3.353 1.218 4.479 0.4195 0.2187 -0.4606 19dop H3 2530 3.441 1.281 4.496 -0.7967 1.2696 2.7571 19dop H4 2531 3.266 1.278 4.508 2.2690 1.3419 3.4559 19dop C2 2532 3.345 1.114 4.585 0.0721 -0.2853 -0.2768 19dop H1 2533 3.258 1.048 4.577 0.1658 -0.5502 0.7133 19dop H2 2534 3.433 1.050 4.575 -1.2189 -1.8874 -2.0514 19dop C1 2535 3.359 1.178 4.724 -0.0510 0.4173 -0.4184 19dop O1 2536 3.292 1.279 4.761 -0.0173 -0.2719 -0.0165 19dop O7 2537 3.444 1.111 4.800 -0.1783 0.1447 -0.1342 19dop C26 2538 3.467 1.160 4.933 -0.8600 0.6970 0.4425 19dop H50 2539 3.517 1.256 4.922 0.3126 -0.0098 -0.6251 19dop H51 2540 3.371 1.176 4.983 -1.8927 -1.1584 -0.7944 19dop C25 2541 3.565 1.063 5.006 0.1729 -0.1627 0.0491 19dop C24 2542 3.555 1.079 5.157 -0.6217 -0.1085 0.2382 19dop O4 2543 3.601 1.213 5.182 0.4791 -0.3453 0.0339 19dop P1 2544 3.662 1.259 5.317 -0.4524 -0.4004 0.2275 19dop O2 2545 3.578 1.212 5.425 0.1104 -0.0008 -0.0224 19dop O3 2546 3.806 1.219 5.322 0.1539 0.6330 -0.1271 19dop O5 2547 3.645 1.415 5.281 -0.5020 0.2062 0.2396 19dop C23 2548 3.555 1.492 5.355 -0.0188 -0.3245 0.0999 19dop C19 2549 3.509 1.614 5.259 0.3093 -0.6295 -1.2820 19dop N1 2550 3.395 1.703 5.317 -0.4432 0.7402 0.4621 19dop C20 2551 3.420 1.727 5.465 0.1124 0.5773 -0.6893 19dop H36 2552 3.527 1.747 5.469 0.1271 0.5037 -0.6850 19dop H37 2553 3.387 1.644 5.528 0.6880 0.6503 -0.2851 19dop H38 2554 3.363 1.814 5.496 0.9264 1.0459 -0.4697 19dop C21 2555 3.261 1.643 5.293 -0.1776 -0.6664 0.0107 19dop H39 2556 3.192 1.719 5.330 0.4443 1.6031 -3.0692 19dop H40 2557 3.261 1.549 5.349 -0.5314 -0.4646 0.3588 19dop H41 2558 3.251 1.635 5.185 -1.4753 1.8941 -0.1228 19dop C22 2559 3.395 1.836 5.242 -0.4561 -0.3151 -0.1621 19dop H42 2560 3.400 1.814 5.136 -0.8689 -2.1212 0.1528 19dop H43 2561 3.484 1.890 5.275 0.3581 -2.4699 1.4369 19dop H44 2562 3.303 1.890 5.266 -0.7867 -1.3486 1.0545 19dop H34 2563 3.589 1.684 5.237 0.0995 0.4715 1.0812 19dop H35 2564 3.468 1.570 5.168 -0.9274 -1.8569 -0.1907 19dop H45 2565 3.461 1.439 5.367 -1.2794 1.8780 0.4230 19dop H46 2566 3.597 1.520 5.452 -2.0140 -0.5814 1.0884 19dop H47 2567 3.451 1.083 5.190 -0.3026 2.9981 1.1888 19dop H48 2568 3.612 1.003 5.211 0.8156 -0.5031 -1.7097 19dop H49 2569 3.521 0.968 4.975 -0.8714 0.0001 0.9556 19dop O6 2570 3.699 1.081 4.953 0.3840 0.2550 -0.4122 19dop C27 2571 3.789 0.987 4.970 0.1856 0.1262 0.0603 19dop O8 2572 3.763 0.882 5.028 0.0999 0.2617 -0.3662 19dop C28 2573 3.937 1.025 4.934 0.3537 -0.4848 -0.2592 19dop H52 2574 3.999 1.005 5.022 0.8130 -0.2880 -0.5343 19dop H53 2575 3.949 1.131 4.910 -0.6368 -0.6267 -1.5295 19dop C29 2576 3.982 0.934 4.817 -0.2474 -0.1031 -0.6003 19dop H54 2577 3.905 0.948 4.741 1.0837 -0.0084 -1.9798 19dop H55 2578 3.978 0.827 4.841 -0.4674 0.2411 0.9580 19dop C30 2579 4.115 0.968 4.756 -0.0746 0.0900 -0.0598 19dop H56 2580 4.194 0.968 4.832 -0.5813 -0.7832 0.4904 19dop H57 2581 4.115 1.068 4.714 0.3619 -0.3959 -1.2705 19dop C31 2582 4.153 0.867 4.647 0.3924 -0.3188 -0.3712 19dop H58 2583 4.066 0.843 4.586 -1.6758 -0.0940 2.3060 19dop H59 2584 4.196 0.782 4.702 0.5844 0.7352 1.1902 19dop C32 2585 4.265 0.924 4.556 0.5322 -0.0870 -1.1218 19dop H60 2586 4.355 0.939 4.615 -0.8607 -0.5277 1.2972 19dop H61 2587 4.237 1.020 4.514 0.0737 -0.0960 -0.8514 19dop C33 2588 4.292 0.827 4.439 -0.0899 -0.5994 -0.9036 19dop H62 2589 4.213 0.831 4.364 1.1144 -0.2121 -2.1975 19dop H63 2590 4.303 0.724 4.472 -3.1490 -1.0459 -1.0357 19dop C34 2591 4.424 0.867 4.373 0.8624 -0.2216 0.2668 19dop H64 2592 4.429 0.972 4.345 1.0152 -0.5406 -0.9351 19dop H65 2593 4.430 0.813 4.279 0.9065 0.9383 -0.4153 19dop C35 2594 4.541 0.829 4.451 -0.4156 -0.0263 0.0975 19dop H66 2595 4.518 0.797 4.552 0.9434 2.0768 1.1537 19dop C36 2596 4.669 0.843 4.418 0.0350 0.3898 0.5479 19dop H67 2597 4.752 0.815 4.483 -0.2584 0.8640 1.1330 19dop C37 2598 4.717 0.883 4.278 0.5672 -0.9547 0.8955 19dop H68 2599 4.815 0.931 4.277 -0.3958 1.1775 -1.1723 19dop H69 2600 4.649 0.950 4.224 2.8455 0.6657 -0.1283 19dop C38 2601 4.712 0.755 4.189 0.1731 -0.3551 0.0713 19dop H70 2602 4.608 0.724 4.175 0.2458 -0.9084 0.7088 19dop H71 2603 4.754 0.674 4.249 -0.2170 -1.2402 -0.8194 19dop C39 2604 4.788 0.772 4.055 -0.2072 0.8064 -0.0620 19dop H72 2605 4.893 0.780 4.081 0.1824 -1.0594 -0.9387 19dop H73 2606 4.761 0.860 3.996 -4.0042 0.0702 0.3209 19dop C40 2607 4.767 0.653 3.953 0.1113 -0.1824 -0.1818 19dop H74 2608 4.821 0.682 3.863 0.2744 -2.1737 -0.7868 19dop H75 2609 4.662 0.646 3.923 0.0024 1.3514 -0.2424 19dop C41 2610 4.830 0.517 4.009 1.4236 0.0446 1.0927 19dop H76 2611 4.801 0.437 3.941 1.5426 0.1038 0.9730 19dop H77 2612 4.796 0.481 4.107 -1.6336 -0.7673 -0.1543 19dop C42 2613 4.984 0.530 4.024 -0.6595 0.1897 0.0978 19dop H78 2614 5.003 0.600 4.106 1.1258 -0.2938 0.1490 19dop H79 2615 5.024 0.558 3.926 -1.4470 2.2024 0.2908 19dop C43 2616 5.045 0.399 4.049 -0.2370 -0.2114 -0.2508 19dop H80 2617 5.026 0.332 3.965 0.3939 -0.6944 -0.0203 19dop H81 2618 5.001 0.352 4.137 -1.1024 0.1082 -0.5054 19dop C44 2619 5.198 0.415 4.067 -0.1094 0.3112 -1.0779 19dop H82 2620 5.249 0.319 4.077 -0.8790 -0.1208 -1.2043 19dop H83 2621 5.219 0.464 4.162 2.9976 -0.5755 -1.1988 19dop H84 2622 5.244 0.466 3.982 0.7420 1.1640 -0.1284 20dop C18 2623 3.779 2.249 3.140 0.4582 0.5337 -0.3268 20dop H31 2624 3.848 2.188 3.081 -0.8178 -0.4571 -0.8570 20dop H32 2625 3.824 2.345 3.165 -0.2874 0.7466 0.2291 20dop H33 2626 3.690 2.252 3.076 -0.3974 -2.0453 0.5878 20dop C17 2627 3.741 2.176 3.267 -0.3924 0.0408 -0.4492 20dop H29 2628 3.685 2.084 3.247 -0.2997 0.3400 -2.2463 20dop H30 2629 3.836 2.152 3.315 0.3535 1.4957 -1.1362 20dop C16 2630 3.655 2.258 3.363 -0.9193 0.0948 -0.0337 20dop H27 2631 3.699 2.358 3.366 -1.2327 0.2501 -0.5054 20dop H28 2632 3.564 2.264 3.303 -0.6613 -1.1708 -0.5811 20dop C15 2633 3.646 2.189 3.501 -0.1049 -1.1299 0.9648 20dop H25 2634 3.605 2.089 3.490 0.6022 -1.2060 -1.3874 20dop H26 2635 3.750 2.185 3.534 0.1713 0.0112 0.2829 20dop C14 2636 3.576 2.276 3.609 0.5765 -0.4052 0.3709 20dop H23 2637 3.643 2.359 3.633 1.1917 -1.4100 2.3686 20dop H24 2638 3.494 2.330 3.562 1.6258 2.8079 1.9258 20dop C13 2639 3.534 2.203 3.735 0.3066 -0.6460 -0.3536 20dop H21 2640 3.492 2.275 3.806 1.3281 -0.0407 -0.3535 20dop H22 2641 3.453 2.133 3.713 0.2880 -1.5446 2.2225 20dop C12 2642 3.653 2.130 3.801 -0.4339 -0.5733 0.0491 20dop H19 2643 3.696 2.050 3.740 1.9979 1.6483 -1.3248 20dop H20 2644 3.733 2.200 3.825 0.1358 -1.6048 1.2960 20dop C11 2645 3.610 2.058 3.934 -0.6537 -0.1085 -0.0075 20dop H17 2646 3.555 2.125 4.002 1.2194 0.0142 1.4594 20dop H18 2647 3.546 1.971 3.918 1.2753 -1.8396 1.1336 20dop C10 2648 3.738 2.016 4.007 -0.0901 -0.5866 0.3920 20dop H16 2649 3.821 2.004 3.938 0.3819 2.0987 0.3811 20dop C9 2650 3.764 2.013 4.138 -0.0155 -0.0819 1.0021 20dop H15 2651 3.866 1.986 4.164 0.6340 -1.5034 -2.5194 20dop C8 2652 3.666 2.038 4.250 -0.2413 -0.7195 -0.2987 20dop H13 2653 3.702 2.130 4.295 1.3862 -0.5934 -1.7636 20dop H14 2654 3.568 2.054 4.204 -0.0907 -0.1341 -0.4232 20dop C7 2655 3.667 1.915 4.336 0.1656 -0.3135 -0.5126 20dop H11 2656 3.656 1.824 4.277 0.9176 -0.3416 -0.6142 20dop H12 2657 3.760 1.925 4.393 0.8824 1.5429 -1.8959 20dop C6 2658 3.551 1.913 4.441 -0.4219 0.2055 -0.1092 20dop H9 2659 3.547 2.011 4.489 0.4294 -0.2126 0.8755 20dop H10 2660 3.461 1.900 4.381 1.2357 -0.5484 -2.5916 20dop C5 2661 3.560 1.789 4.534 -0.1920 0.5558 -0.1390 20dop H7 2662 3.469 1.775 4.592 0.6927 -0.1470 1.1394 20dop H8 2663 3.562 1.707 4.462 -1.4560 -0.7274 1.2093 20dop C4 2664 3.672 1.796 4.637 -0.0684 0.9766 -0.0844 20dop H5 2665 3.697 1.695 4.668 -0.1321 1.0381 0.1717 20dop H6 2666 3.765 1.837 4.597 0.3181 1.2689 1.0567 20dop C3 2667 3.619 1.891 4.751 0.1351 0.0190 -0.5102 20dop H3 2668 3.620 1.995 4.718 -0.4261 1.4875 3.6187 20dop H4 2669 3.517 1.875 4.787 -0.6804 1.4959 -2.0158 20dop C2 2670 3.707 1.891 4.882 -0.2147 0.7320 -0.2792 20dop H1 2671 3.810 1.921 4.863 -0.4733 0.7424 -1.7605 20dop H2 2672 3.662 1.959 4.955 -0.0577 -0.9043 1.4248 20dop C1 2673 3.710 1.757 4.955 0.4966 -0.5270 -0.2186 20dop O1 2674 3.611 1.690 4.980 -0.1100 0.5173 0.4034 20dop O7 2675 3.831 1.722 4.993 0.1688 0.4478 -0.6282 20dop C26 2676 3.860 1.612 5.081 -0.3248 0.3498 -0.6337 20dop H50 2677 3.801 1.621 5.173 1.0294 0.2918 0.2756 20dop H51 2678 3.832 1.516 5.038 1.1122 -0.5416 0.3283 20dop C25 2679 4.017 1.620 5.112 -0.1235 0.7338 0.5898 20dop C24 2680 4.052 1.764 5.159 1.0865 0.0682 0.3259 20dop O4 2681 4.185 1.774 5.209 -0.5403 -0.4625 0.0956 20dop P1 2682 4.225 1.739 5.361 0.3612 -0.0243 -0.0129 20dop O2 2683 4.346 1.821 5.390 0.0026 0.1435 0.6733 20dop O3 2684 4.120 1.801 5.442 -0.3419 -0.0119 -0.0355 20dop O5 2685 4.251 1.588 5.368 -0.3500 0.4312 -0.0095 20dop C23 2686 4.265 1.514 5.486 -0.3979 0.2152 0.2046 20dop C19 2687 4.260 1.364 5.445 0.3717 -0.8626 0.3517 20dop N1 2688 4.378 1.319 5.363 0.7308 -0.0740 -1.0002 20dop C20 2689 4.507 1.345 5.427 0.1719 0.3582 -0.3009 20dop H36 2690 4.583 1.299 5.364 1.2214 2.3031 -0.5093 20dop H37 2691 4.512 1.306 5.529 1.3001 0.5043 -0.2897 20dop H38 2692 4.515 1.453 5.420 -0.3283 0.4345 0.1936 20dop C21 2693 4.382 1.371 5.227 -0.7157 -0.4730 -0.1235 20dop H39 2694 4.473 1.329 5.183 -1.4303 -1.0105 -1.1373 20dop H40 2695 4.380 1.479 5.236 -0.4072 -0.5423 0.8371 20dop H41 2696 4.292 1.349 5.168 -0.2556 0.0527 -1.0474 20dop C22 2697 4.361 1.165 5.363 0.1419 0.1320 0.9089 20dop H42 2698 4.265 1.156 5.415 -0.9582 -0.3102 -1.0705 20dop H43 2699 4.454 1.129 5.407 -1.3778 -1.1140 3.3162 20dop H44 2700 4.344 1.138 5.259 0.8414 1.2200 0.4973 20dop H34 2701 4.263 1.302 5.535 -0.8943 -3.0294 -1.0211 20dop H35 2702 4.165 1.339 5.398 0.4184 -0.0122 -0.2134 20dop H45 2703 4.360 1.539 5.535 -0.2100 0.3129 -0.2034 20dop H46 2704 4.184 1.531 5.556 0.1340 0.7434 0.7000 20dop H47 2705 4.040 1.835 5.076 -0.4489 0.0527 0.4930 20dop H48 2706 3.987 1.794 5.242 -0.0062 0.3776 -0.6046 20dop H49 2707 4.045 1.548 5.189 -0.5877 -0.3865 -0.2649 20dop O6 2708 4.085 1.586 4.988 -0.3352 -0.0122 0.3414 20dop C27 2709 4.097 1.453 4.952 0.0577 -0.3328 0.6464 20dop O8 2710 4.085 1.357 5.025 0.0985 -0.1028 -0.5424 20dop C28 2711 4.156 1.440 4.815 -0.3681 0.0162 0.3321 20dop H52 2712 4.159 1.537 4.766 0.1998 0.3586 1.0304 20dop H53 2713 4.087 1.379 4.757 0.6914 -0.6204 -0.3099 20dop C29 2714 4.284 1.364 4.817 -0.0198 -0.3940 -0.5143 20dop H54 2715 4.265 1.256 4.822 0.1628 -0.3734 1.0357 20dop H55 2716 4.346 1.395 4.902 0.7322 2.2737 -1.9317 20dop C30 2717 4.373 1.395 4.683 0.1602 0.2075 -0.5183 20dop H56 2718 4.479 1.369 4.688 0.7472 2.4981 0.6363 20dop H57 2719 4.391 1.503 4.682 0.8335 0.1791 1.9748 20dop C31 2720 4.300 1.344 4.552 0.0608 -0.7928 0.0715 20dop H58 2721 4.206 1.398 4.540 0.2742 -0.5637 -0.6578 20dop H59 2722 4.260 1.245 4.571 0.2840 -1.2401 -1.6012 20dop C32 2723 4.392 1.347 4.435 -0.5269 0.9711 -0.1390 20dop H60 2724 4.462 1.264 4.444 -0.0963 1.1744 -1.4608 20dop H61 2725 4.443 1.443 4.421 -0.3378 0.4888 -3.5970 20dop C33 2726 4.305 1.317 4.306 0.3006 -0.0607 -0.0520 20dop H62 2727 4.228 1.395 4.301 1.1673 0.8665 0.6089 20dop H63 2728 4.259 1.221 4.330 2.7628 -1.7529 -1.6229 20dop C34 2729 4.386 1.323 4.169 -0.0534 -0.7488 0.0837 20dop H64 2730 4.456 1.406 4.174 -0.3633 -0.5222 0.6890 20dop H65 2731 4.303 1.348 4.102 -0.6268 1.0867 1.4071 20dop C35 2732 4.461 1.191 4.134 0.0050 -0.5130 0.0269 20dop H66 2733 4.508 1.143 4.220 -1.3082 1.5801 2.0523 20dop C36 2734 4.457 1.131 4.018 0.5181 -0.1835 0.2928 20dop H67 2735 4.496 1.030 4.003 0.9513 0.1819 -1.1528 20dop C37 2736 4.401 1.193 3.893 -0.4439 0.9016 0.4373 20dop H68 2737 4.478 1.171 3.818 -0.8163 -0.0293 0.3103 20dop H69 2738 4.386 1.301 3.897 -0.9067 0.8179 1.4434 20dop C38 2739 4.256 1.135 3.854 0.4172 -0.3389 0.0738 20dop H70 2740 4.182 1.209 3.881 0.9480 -0.1672 1.1246 20dop H71 2741 4.232 1.041 3.904 1.0312 -1.3359 -1.4294 20dop C39 2742 4.247 1.107 3.700 -0.7043 -0.4482 -0.9277 20dop H72 2743 4.332 1.044 3.671 0.8891 1.1722 0.0429 20dop H73 2744 4.251 1.196 3.637 1.8110 -0.7654 -1.3481 20dop C40 2745 4.119 1.038 3.669 0.3657 0.1271 0.4597 20dop H74 2746 4.041 1.112 3.686 -0.3033 -0.6856 0.9935 20dop H75 2747 4.100 0.957 3.739 0.8655 0.9057 1.5264 20dop C41 2748 4.121 0.977 3.531 -0.0305 0.0013 0.0331 20dop H76 2749 4.192 0.894 3.523 0.6120 0.7118 -4.2081 20dop H77 2750 4.147 1.052 3.457 -0.9482 -0.2911 -0.5972 20dop C42 2751 3.984 0.922 3.486 -0.4026 0.6423 0.2024 20dop H78 2752 3.945 0.845 3.552 -1.2959 0.7376 -0.1963 20dop H79 2753 3.997 0.865 3.393 0.2815 -2.2745 1.9755 20dop C43 2754 3.882 1.036 3.459 0.1509 -0.5146 0.1333 20dop H80 2755 3.908 1.094 3.371 -1.6934 -0.9580 -0.7502 20dop H81 2756 3.872 1.102 3.545 -0.2810 1.2067 -1.1913 20dop C44 2757 3.739 0.978 3.433 -0.0226 -0.1759 0.7299 20dop H82 2758 3.743 0.909 3.349 0.2354 0.6005 0.0904 20dop H83 2759 3.667 1.057 3.413 0.5300 0.6193 1.7399 20dop H84 2760 3.696 0.921 3.516 -0.9805 -0.3551 0.1198 21dop C18 2761 0.179 2.222 4.146 -0.5320 -0.1078 0.4745 21dop H31 2762 0.229 2.314 4.117 -1.4201 0.5585 1.0092 21dop H32 2763 0.093 2.254 4.204 0.3831 -0.4373 2.0893 21dop H33 2764 0.144 2.168 4.058 -1.9147 0.3808 0.7067 21dop C17 2765 0.284 2.143 4.235 0.4059 0.0737 0.9530 21dop H29 2766 0.370 2.120 4.172 -0.3608 0.7654 -0.3996 21dop H30 2767 0.313 2.209 4.317 -1.0544 0.5766 1.0951 21dop C16 2768 0.224 2.006 4.278 -0.1128 0.6450 1.2858 21dop H27 2769 0.118 2.014 4.300 -1.1228 -4.5508 -0.2272 21dop H28 2770 0.227 1.943 4.189 -2.7430 -0.2117 1.7412 21dop C15 2771 0.291 1.944 4.403 -0.0308 -0.3734 -0.0329 21dop H25 2772 0.397 1.930 4.383 0.2975 0.5590 0.9558 21dop H26 2773 0.273 2.012 4.486 1.0061 0.5785 -0.5622 21dop C14 2774 0.218 1.809 4.434 -0.5217 0.0155 0.3877 21dop H23 2775 0.242 1.775 4.535 -1.5274 2.5135 1.5497 21dop H24 2776 0.110 1.811 4.424 -0.6999 -0.6672 1.8640 21dop C13 2777 0.272 1.700 4.324 -0.0834 -0.6333 -0.2923 21dop H21 2778 0.227 1.720 4.226 -2.6885 1.7269 1.2345 21dop H22 2779 0.381 1.707 4.312 -0.2902 2.9249 -1.3895 21dop C12 2780 0.226 1.560 4.373 -0.7797 0.1156 -0.7939 21dop H19 2781 0.253 1.550 4.478 -0.5989 1.2150 -0.7312 21dop H20 2782 0.117 1.564 4.371 -0.8894 -1.5609 -0.1671 21dop C11 2783 0.285 1.435 4.302 0.1174 0.0849 -0.1457 21dop H17 2784 0.243 1.352 4.359 0.6601 -2.2467 -2.9407 21dop H18 2785 0.241 1.425 4.202 -0.5044 -0.4265 0.1760 21dop C10 2786 0.436 1.434 4.300 0.7237 0.4216 -0.3428 21dop H16 2787 0.486 1.457 4.206 1.1742 -1.5408 -0.6261 21dop C9 2788 0.521 1.408 4.400 0.0144 -0.4493 -0.1395 21dop H15 2789 0.627 1.416 4.382 0.2401 0.2454 1.3402 21dop C8 2790 0.489 1.367 4.539 1.2966 0.4619 0.0780 21dop H13 2791 0.549 1.417 4.614 -0.1333 -1.3549 2.5980 21dop H14 2792 0.383 1.389 4.556 1.6753 1.2144 1.6077 21dop C7 2793 0.508 1.216 4.560 0.8410 -0.3901 -0.0811 21dop H11 2794 0.440 1.147 4.508 -0.6203 0.0475 1.1642 21dop H12 2795 0.607 1.203 4.516 0.5239 2.2542 -1.8268 21dop C6 2796 0.512 1.172 4.707 0.0195 0.2980 -0.2022 21dop H9 2797 0.593 1.221 4.761 1.4493 0.7732 -2.6474 21dop H10 2798 0.419 1.206 4.753 1.0455 1.9557 0.7117 21dop C5 2799 0.509 1.018 4.727 0.0485 0.3654 -0.1369 21dop H7 2800 0.425 0.979 4.669 -0.2461 -1.6545 1.5359 21dop H8 2801 0.610 0.985 4.698 1.1881 1.2674 2.5401 21dop C4 2802 0.487 0.977 4.876 0.8206 0.6287 0.1979 21dop H5 2803 0.572 0.994 4.942 1.4584 1.3991 -0.7832 21dop H6 2804 0.414 1.043 4.924 1.5158 0.0367 2.1577 21dop C3 2805 0.449 0.832 4.882 -0.7138 0.2831 -0.2549 21dop H3 2806 0.369 0.808 4.813 -1.0270 -0.2019 0.2704 21dop H4 2807 0.536 0.776 4.847 0.4268 1.8077 -0.0017 21dop C2 2808 0.407 0.786 5.024 -0.2663 0.3177 -1.1740 21dop H1 2809 0.478 0.820 5.099 -1.1792 1.2743 -0.7164 21dop H2 2810 0.314 0.835 5.055 0.6923 1.5161 -0.0730 21dop C1 2811 0.394 0.636 5.032 -0.4341 1.8964 0.4203 21dop O1 2812 0.492 0.562 5.021 0.1474 0.0499 -0.0501 21dop O7 2813 0.273 0.588 5.071 0.2850 -0.3299 0.5801 21dop C26 2814 0.269 0.448 5.120 -0.2584 -0.2313 0.5879 21dop H50 2815 0.312 0.380 5.046 3.8591 1.0893 1.4784 21dop H51 2816 0.345 0.443 5.199 -0.1495 1.8192 0.6557 21dop C25 2817 0.133 0.404 5.175 -0.5731 0.5799 -0.1912 21dop C24 2818 0.158 0.282 5.271 -0.0869 0.0486 0.0317 21dop O4 2819 0.226 0.174 5.204 0.7398 0.0224 0.3481 21dop P1 2820 0.348 0.105 5.267 -0.2471 0.3785 -0.2162 21dop O2 2821 0.469 0.175 5.222 -0.1020 -0.2398 0.1893 21dop O3 2822 0.362 0.103 5.412 -0.1338 -0.1516 0.6108 21dop O5 2823 0.308 -0.033 5.194 -0.1369 0.0924 0.2267 21dop C23 2824 0.210 -0.119 5.256 -0.4185 -0.0950 -0.4275 21dop C19 2825 0.179 -0.243 5.168 0.5684 -0.7607 -0.2997 21dop N1 2826 0.044 -0.299 5.200 0.4578 0.2427 0.5193 21dop C20 2827 0.018 -0.295 5.355 0.7618 0.3056 0.4179 21dop H36 2828 0.104 -0.341 5.403 0.1517 0.4501 1.6949 21dop H37 2829 -0.069 -0.355 5.382 -0.7027 1.6535 -1.0772 21dop H38 2830 -0.013 -0.195 5.384 1.2657 0.1494 1.5202 21dop C21 2831 0.029 -0.436 5.141 -0.9495 0.8129 0.2697 21dop H39 2832 0.112 -0.507 5.149 -0.0468 1.8875 0.6635 21dop H40 2833 0.013 -0.433 5.033 1.0058 0.1933 -0.0818 21dop H41 2834 -0.057 -0.490 5.182 0.2304 -1.4984 -0.1376 21dop C22 2835 -0.071 -0.225 5.137 0.6346 -0.4269 0.6697 21dop H42 2836 -0.163 -0.255 5.188 0.2558 -2.8822 -1.3032 21dop H43 2837 -0.071 -0.243 5.030 2.9927 3.3171 -0.1538 21dop H44 2838 -0.048 -0.119 5.151 -0.7275 0.1694 -1.1370 21dop H34 2839 0.183 -0.216 5.062 2.1548 1.3309 0.2255 21dop H35 2840 0.253 -0.324 5.178 -1.2879 -2.3757 1.0927 21dop H45 2841 0.245 -0.163 5.350 0.7236 -0.8148 -1.1547 21dop H46 2842 0.119 -0.059 5.264 0.1414 0.7541 -0.2861 21dop H47 2843 0.212 0.314 5.361 -0.1441 -1.3070 0.5603 21dop H48 2844 0.062 0.236 5.294 -0.0749 0.0432 0.0758 21dop H49 2845 0.087 0.484 5.234 0.0857 0.9249 -0.1290 21dop O6 2846 0.050 0.372 5.061 -0.1046 0.2050 0.3374 21dop C27 2847 -0.085 0.361 5.067 0.0503 0.0292 0.0956 21dop O8 2848 -0.158 0.386 5.164 -0.4197 -0.0819 -0.3369 21dop C28 2849 -0.140 0.313 4.934 -0.2602 0.6949 -0.3123 21dop H52 2850 -0.078 0.346 4.851 1.6897 -1.3547 0.2327 21dop H53 2851 -0.243 0.351 4.931 -1.2567 -1.2793 3.0358 21dop C29 2852 -0.143 0.162 4.926 -0.2265 -0.4280 -0.1335 21dop H54 2853 -0.202 0.119 5.007 -0.0838 0.5821 0.5288 21dop H55 2854 -0.038 0.134 4.940 -0.1572 -1.5956 -2.4221 21dop C30 2855 -0.195 0.107 4.789 0.4144 0.3222 0.2215 21dop H56 2856 -0.124 0.122 4.706 0.4232 -0.4793 0.0734 21dop H57 2857 -0.286 0.157 4.756 0.8973 0.1885 -1.4508 21dop C31 2858 -0.219 -0.049 4.797 -0.7266 0.2675 0.2794 21dop H58 2859 -0.296 -0.071 4.872 -1.2477 -0.8429 -0.5460 21dop H59 2860 -0.122 -0.082 4.834 -0.8565 0.9778 1.2815 21dop C32 2861 -0.254 -0.108 4.654 0.2566 -0.6144 0.0544 21dop H60 2862 -0.241 -0.216 4.660 -0.3510 -0.7476 -0.8240 21dop H61 2863 -0.186 -0.067 4.579 -0.7846 -0.0092 -0.5844 21dop C33 2864 -0.397 -0.091 4.606 0.7061 0.3989 0.9427 21dop H62 2865 -0.408 0.018 4.600 1.4745 0.4404 0.0992 21dop H63 2866 -0.463 -0.139 4.679 1.4810 -1.9922 0.1626 21dop C34 2867 -0.416 -0.153 4.466 0.2918 0.5259 0.0627 21dop H64 2868 -0.398 -0.261 4.470 -1.0703 0.1890 -1.6544 21dop H65 2869 -0.345 -0.105 4.397 -0.9768 3.2576 0.5274 21dop C35 2870 -0.564 -0.140 4.421 -0.6263 -0.5125 -0.5162 21dop H66 2871 -0.639 -0.191 4.481 -1.1717 1.0242 0.1879 21dop C36 2872 -0.607 -0.075 4.311 -0.5379 -0.5926 -0.3452 21dop H67 2873 -0.715 -0.063 4.302 -0.4708 1.3234 0.7498 21dop C37 2874 -0.520 0.001 4.216 0.0234 0.4735 -0.3090 21dop H68 2875 -0.424 -0.044 4.189 0.7154 1.2609 0.7803 21dop H69 2876 -0.502 0.103 4.250 -1.4531 1.3075 -1.8110 21dop C38 2877 -0.598 0.013 4.087 0.6252 -0.4516 -0.1836 21dop H70 2878 -0.703 0.035 4.109 1.1186 1.1831 0.7293 21dop H71 2879 -0.597 -0.083 4.036 0.2235 -1.6509 1.9579 21dop C39 2880 -0.529 0.119 3.992 -0.1724 -0.9202 0.5075 21dop H72 2881 -0.580 0.105 3.896 -0.4587 1.4450 0.2582 21dop H73 2882 -0.422 0.101 3.981 0.0019 0.1045 0.3505 21dop C40 2883 -0.564 0.261 4.045 0.0831 0.1647 0.1850 21dop H74 2884 -0.484 0.288 4.113 -1.3192 -1.1881 2.5320 21dop H75 2885 -0.655 0.260 4.105 0.5957 1.5441 1.0040 21dop C41 2886 -0.570 0.361 3.927 -0.3426 0.0389 0.0110 21dop H76 2887 -0.656 0.337 3.865 -0.1929 2.3980 -1.2249 21dop H77 2888 -0.477 0.365 3.871 -0.4077 -0.5580 -0.1396 21dop C42 2889 -0.588 0.506 3.979 -0.1470 0.1292 0.0465 21dop H78 2890 -0.494 0.536 4.025 1.0159 -0.5173 -1.7946 21dop H79 2891 -0.672 0.513 4.049 -1.9304 0.1993 -1.9965 21dop C43 2892 -0.612 0.603 3.858 0.2368 -0.4023 -0.0806 21dop H80 2893 -0.714 0.591 3.823 0.6239 -0.0141 -1.3794 21dop H81 2894 -0.554 0.574 3.771 0.2967 -0.9368 0.1316 21dop C44 2895 -0.594 0.751 3.902 -0.1510 0.0463 -0.0824 21dop H82 2896 -0.654 0.815 3.836 0.8000 0.5735 -0.4499 21dop H83 2897 -0.488 0.777 3.891 -0.4108 1.3101 0.1520 21dop H84 2898 -0.628 0.771 4.004 1.7204 -0.8505 0.7691 22dop C18 2899 0.513 0.686 3.266 -0.0723 -0.0827 -0.0513 22dop H31 2900 0.442 0.719 3.343 -1.0610 1.6203 -1.6043 22dop H32 2901 0.457 0.610 3.212 -0.8248 -0.0518 0.6646 22dop H33 2902 0.536 0.768 3.197 0.7930 0.3358 0.6987 22dop C17 2903 0.638 0.609 3.312 -0.0162 -0.7547 -0.2048 22dop H29 2904 0.675 0.543 3.234 -0.0738 -0.3362 -0.5879 22dop H30 2905 0.709 0.684 3.348 1.1277 -1.7512 -0.2952 22dop C16 2906 0.582 0.516 3.421 -0.1605 0.3344 -0.2097 22dop H27 2907 0.484 0.479 3.393 -0.7700 1.0315 0.9235 22dop H28 2908 0.648 0.429 3.428 0.0327 0.2355 -2.5343 22dop C15 2909 0.564 0.578 3.561 -0.1537 0.0506 -0.3346 22dop H25 2910 0.641 0.652 3.580 -0.8565 0.8310 -0.4833 22dop H26 2911 0.469 0.631 3.567 0.8090 1.9274 -1.1265 22dop C14 2912 0.564 0.479 3.684 0.2320 1.0991 0.2437 22dop H23 2913 0.492 0.402 3.656 0.5049 -0.0380 2.4768 22dop H24 2914 0.659 0.425 3.690 0.1870 0.9999 0.0881 22dop C13 2915 0.522 0.539 3.815 0.5754 -0.0105 0.0248 22dop H21 2916 0.416 0.564 3.828 0.7221 -0.8869 4.6970 22dop H22 2917 0.524 0.459 3.890 -1.2930 0.2764 0.4443 22dop C12 2918 0.618 0.643 3.871 0.1571 -0.4583 -0.4818 22dop H19 2919 0.720 0.606 3.858 -0.6603 -2.6669 -1.2282 22dop H20 2920 0.623 0.731 3.807 0.8853 0.8088 1.2350 22dop C11 2921 0.585 0.697 4.014 -0.5810 0.3153 -0.4766 22dop H17 2922 0.481 0.731 4.008 -0.0851 1.7773 -1.0238 22dop H18 2923 0.607 0.618 4.087 0.3290 0.2397 -0.8166 22dop C10 2924 0.663 0.824 4.046 0.0030 0.4563 -0.0892 22dop H16 2925 0.668 0.903 3.971 -1.0374 2.2879 1.6617 22dop C9 2926 0.747 0.840 4.156 -0.4116 -0.4730 0.5474 22dop H15 2927 0.798 0.934 4.173 -0.2675 -0.3345 -0.5846 22dop C8 2928 0.765 0.736 4.266 -0.1125 -0.5802 -0.4046 22dop H13 2929 0.671 0.688 4.292 -1.1350 2.6094 2.6379 22dop H14 2930 0.841 0.665 4.233 0.9982 0.1594 0.4549 22dop C7 2931 0.818 0.793 4.392 0.3609 -0.2484 0.3135 22dop H11 2932 0.922 0.822 4.372 0.7156 -0.8054 1.2558 22dop H12 2933 0.752 0.875 4.420 -1.1914 -1.4559 0.3288 22dop C6 2934 0.813 0.683 4.502 -0.1909 -0.6619 -0.7446 22dop H9 2935 0.711 0.645 4.514 -0.9902 1.6907 0.5281 22dop H10 2936 0.887 0.603 4.494 1.0187 0.4188 -0.5405 22dop C5 2937 0.841 0.752 4.639 0.5135 0.3297 0.3300 22dop H7 2938 0.938 0.803 4.636 1.8483 -1.9449 1.5781 22dop H8 2939 0.768 0.833 4.648 0.7958 0.8709 -1.6773 22dop C4 2940 0.837 0.649 4.758 1.0321 -1.3073 0.4959 22dop H5 2941 0.736 0.606 4.761 0.2651 0.4433 1.2960 22dop H6 2942 0.903 0.565 4.738 -0.7698 -2.4216 -1.2553 22dop C3 2943 0.875 0.709 4.894 -0.4137 0.1592 -0.1144 22dop H3 2944 0.980 0.737 4.895 -0.2073 -0.5831 -0.3629 22dop H4 2945 0.812 0.796 4.914 -1.4987 -0.1767 -1.8389 22dop C2 2946 0.855 0.617 5.016 -0.3980 0.3325 0.7021 22dop H1 2947 0.753 0.581 4.999 1.3034 -3.3331 -4.0648 22dop H2 2948 0.925 0.533 5.017 0.8360 1.3338 1.3013 22dop C1 2949 0.877 0.689 5.148 -0.0728 0.8841 0.5925 22dop O1 2950 0.847 0.805 5.162 0.2475 -0.0471 -0.6781 22dop O7 2951 0.929 0.610 5.244 -0.3902 0.0002 0.1290 22dop C26 2952 0.972 0.661 5.370 -0.7600 0.3516 0.4904 22dop H50 2953 0.906 0.736 5.414 0.8005 2.2136 -0.2227 22dop H51 2954 0.974 0.573 5.435 -1.8491 -0.9291 -1.1172 22dop C25 2955 1.118 0.706 5.348 0.1518 -0.0775 -0.8991 22dop C24 2956 1.195 0.704 5.486 0.3076 -0.1500 0.0708 22dop O4 2957 1.126 0.802 5.576 -0.3601 -0.0215 0.3834 22dop P1 2958 1.213 0.855 5.698 -0.4772 -0.0973 -0.0870 22dop O2 2959 1.249 0.750 5.798 0.2160 -0.7179 0.2220 22dop O3 2960 1.345 0.907 5.661 0.4319 0.6525 0.3879 22dop O5 2961 1.106 0.963 5.738 -0.1107 -0.7781 -0.4883 22dop C23 2962 1.124 1.031 5.861 -0.8389 0.0704 -0.0200 22dop C19 2963 1.009 1.133 5.867 0.3694 -0.2725 -0.0687 22dop N1 2964 1.059 1.280 5.876 0.0610 0.1820 -0.1667 22dop C20 2965 1.116 1.291 6.015 -0.3570 0.1791 0.1423 22dop H36 2966 1.030 1.290 6.082 -0.0309 1.2462 0.5918 22dop H37 2967 1.158 1.390 6.034 1.0036 -0.8657 3.0482 22dop H38 2968 1.182 1.209 6.042 0.8765 1.2380 0.3872 22dop C21 2969 0.943 1.375 5.865 0.5135 -0.4432 -0.2165 22dop H39 2970 0.913 1.367 5.761 2.0435 0.7817 -0.7758 22dop H40 2971 0.964 1.476 5.899 -1.3310 -0.2764 0.5882 22dop H41 2972 0.863 1.345 5.933 -0.0716 -0.5978 -0.9568 22dop C22 2973 1.160 1.317 5.782 0.4116 -0.1885 0.9444 22dop H42 2974 1.165 1.426 5.792 -2.5921 0.0707 0.5755 22dop H43 2975 1.124 1.288 5.683 -2.4199 -0.5822 1.9803 22dop H44 2976 1.261 1.283 5.803 -0.0274 -1.7615 0.6509 22dop H34 2977 0.957 1.124 5.771 0.2451 2.6726 -0.3552 22dop H35 2978 0.933 1.123 5.944 -0.3068 0.7076 -0.5848 22dop H45 2979 1.097 0.961 5.940 0.4287 0.5769 0.8886 22dop H46 2980 1.223 1.074 5.879 -0.9103 -0.8075 2.8930 22dop H47 2981 1.197 0.603 5.529 -0.5968 0.1214 0.7670 22dop H48 2982 1.300 0.729 5.467 0.1413 -1.5340 -3.4168 22dop H49 2983 1.160 0.632 5.279 -1.2208 -1.4086 -0.3703 22dop O6 2984 1.114 0.841 5.294 -0.5727 -0.1094 1.1764 22dop C27 2985 1.227 0.903 5.244 0.4096 0.6075 -0.0896 22dop O8 2986 1.334 0.850 5.240 -0.2819 0.0260 -0.8111 22dop C28 2987 1.194 1.029 5.158 0.5763 0.0695 0.3400 22dop H52 2988 1.291 1.073 5.133 1.1173 -1.5201 -0.4811 22dop H53 2989 1.143 1.104 5.219 0.5419 -0.0521 0.4609 22dop C29 2990 1.119 0.993 5.028 0.2964 -0.2105 -0.0284 22dop H54 2991 1.030 0.936 5.054 -1.0575 1.9066 0.1936 22dop H55 2992 1.195 0.937 4.974 0.9439 -1.8449 2.4190 22dop C30 2993 1.074 1.123 4.943 0.9791 0.0079 -0.3612 22dop H56 2994 1.161 1.187 4.928 1.4998 -0.4224 0.7565 22dop H57 2995 1.000 1.180 5.000 1.2006 -1.6049 1.6339 22dop C31 2996 1.008 1.079 4.803 0.1546 0.9670 -0.1090 22dop H58 2997 0.909 1.034 4.812 1.0141 -1.4177 -1.8187 22dop H59 2998 1.074 1.016 4.744 0.2623 0.6143 0.3822 22dop C32 2999 0.989 1.200 4.715 0.1701 0.0862 0.0467 22dop H60 3000 1.083 1.254 4.700 0.0858 0.4437 0.7544 22dop H61 3001 0.920 1.269 4.764 -0.1424 0.2669 -0.6309 22dop C33 3002 0.923 1.160 4.576 -0.1555 0.7012 -0.1438 22dop H62 3003 0.825 1.113 4.584 -0.0350 0.5042 0.2015 22dop H63 3004 0.987 1.098 4.515 0.6556 0.3023 1.0753 22dop C34 3005 0.892 1.289 4.494 0.5603 -0.2406 -0.4499 22dop H64 3006 0.842 1.357 4.563 4.0911 0.0997 2.0542 22dop H65 3007 0.828 1.270 4.407 0.3518 0.7203 -0.5126 22dop C35 3008 1.023 1.347 4.453 -0.2387 0.2019 -0.6444 22dop H66 3009 1.072 1.397 4.537 1.8534 0.3104 -1.8620 22dop C36 3010 1.087 1.340 4.337 -0.0489 -0.4491 -0.3319 22dop H67 3011 1.178 1.396 4.320 -1.2310 1.8356 0.3991 22dop C37 3012 1.034 1.272 4.212 0.7868 -0.6346 0.2151 22dop H68 3013 0.949 1.217 4.253 -0.0413 1.0818 0.9091 22dop H69 3014 1.104 1.215 4.150 0.6762 0.1973 -0.6976 22dop C38 3015 0.984 1.394 4.125 0.0749 0.0261 0.2275 22dop H70 3016 1.064 1.461 4.095 -0.8894 1.0936 -0.0284 22dop H71 3017 0.918 1.455 4.188 1.6468 0.9492 1.0500 22dop C39 3018 0.911 1.334 3.999 -0.6322 -0.2125 0.2929 22dop H72 3019 0.838 1.261 4.037 1.0557 -1.7226 0.7629 22dop H73 3020 0.987 1.278 3.944 -0.0658 -1.9773 2.6842 22dop C40 3021 0.842 1.443 3.913 0.5103 -0.1481 -0.2996 22dop H74 3022 0.904 1.533 3.905 1.0448 -0.4439 0.3493 22dop H75 3023 0.753 1.482 3.963 0.7650 -0.4275 0.3887 22dop C41 3024 0.796 1.395 3.783 0.9274 0.0140 0.4722 22dop H76 3025 0.729 1.311 3.799 1.7411 -1.2141 -2.0205 22dop H77 3026 0.884 1.349 3.737 1.8145 -0.3474 2.4565 22dop C42 3027 0.736 1.511 3.694 0.1240 -0.2038 0.3964 22dop H78 3028 0.818 1.580 3.681 1.5595 -1.9860 -0.5105 22dop H79 3029 0.654 1.552 3.755 0.4838 -0.6343 1.1904 22dop C43 3030 0.677 1.466 3.557 0.2905 -0.3463 -0.5152 22dop H80 3031 0.597 1.393 3.575 0.1185 0.5252 2.8456 22dop H81 3032 0.754 1.409 3.505 0.4189 0.3457 -1.1017 22dop C44 3033 0.634 1.587 3.476 -0.5099 0.2152 -0.2280 22dop H82 3034 0.546 1.636 3.518 0.6287 0.0968 2.4583 22dop H83 3035 0.615 1.554 3.373 1.3113 -0.6965 -0.3237 22dop H84 3036 0.721 1.653 3.470 -0.5523 0.3563 0.5932 23dop C18 3037 1.053 0.353 4.227 0.0670 -0.2463 0.0222 23dop H31 3038 1.090 0.251 4.241 3.7275 0.6729 -1.6561 23dop H32 3039 1.060 0.382 4.122 2.3361 1.2334 0.5190 23dop H33 3040 0.945 0.356 4.238 0.2879 1.1028 2.6531 23dop C17 3041 1.122 0.464 4.305 0.1357 -0.1622 0.2816 23dop H29 3042 1.217 0.476 4.252 0.3587 0.0642 0.7203 23dop H30 3043 1.067 0.557 4.288 -1.9739 -1.1668 1.2748 23dop C16 3044 1.137 0.452 4.464 0.0516 0.3289 0.1273 23dop H27 3045 1.038 0.437 4.509 -0.4768 1.2328 -0.7112 23dop H28 3046 1.174 0.351 4.483 -2.3864 -0.2383 2.4729 23dop C15 3047 1.214 0.563 4.532 -0.0215 0.7299 -0.2074 23dop H25 3048 1.303 0.579 4.472 0.0681 0.5113 -0.1352 23dop H26 3049 1.164 0.659 4.539 -0.9530 0.1746 1.6284 23dop C14 3050 1.251 0.520 4.672 -0.0936 0.6612 0.0851 23dop H23 3051 1.159 0.495 4.726 0.4922 0.7310 1.1535 23dop H24 3052 1.311 0.430 4.678 0.3395 0.8466 -1.2641 23dop C13 3053 1.337 0.619 4.759 0.5374 -0.0766 -0.6368 23dop H21 3054 1.420 0.649 4.696 -0.2836 -1.6917 -2.6271 23dop H22 3055 1.286 0.713 4.780 2.1015 1.1102 -1.9679 23dop C12 3056 1.380 0.549 4.890 -0.7228 0.0741 0.3898 23dop H19 3057 1.291 0.522 4.947 -0.8919 1.9503 1.0965 23dop H20 3058 1.445 0.464 4.869 -0.2892 0.6728 -0.7555 23dop C11 3059 1.462 0.638 4.987 0.5573 -0.3844 0.0758 23dop H17 3060 1.404 0.730 4.994 0.6460 -0.1780 -1.5481 23dop H18 3061 1.458 0.585 5.083 -0.3619 2.4525 1.7281 23dop C10 3062 1.604 0.661 4.944 0.6807 0.8298 0.1488 23dop H16 3063 1.665 0.571 4.936 2.9851 2.1401 1.6749 23dop C9 3064 1.664 0.778 4.916 0.1140 -0.0379 0.3052 23dop H15 3065 1.770 0.774 4.893 0.2913 1.4865 0.7236 23dop C8 3066 1.593 0.918 4.918 0.0406 -0.7806 -0.6473 23dop H13 3067 1.501 0.922 4.976 0.9893 2.5425 0.8831 23dop H14 3068 1.662 0.989 4.964 1.9525 -0.7055 -3.3610 23dop C7 3069 1.565 0.972 4.777 -0.4961 -0.4157 0.5832 23dop H11 3070 1.646 0.939 4.712 0.0694 -0.6006 1.3778 23dop H12 3071 1.474 0.921 4.742 0.1158 -0.0014 -1.7734 23dop C6 3072 1.551 1.126 4.773 0.7429 -0.3909 -0.3703 23dop H9 3073 1.647 1.167 4.806 0.0591 1.9246 -1.0977 23dop H10 3074 1.536 1.144 4.667 -2.4606 -1.8678 -0.3080 23dop C5 3075 1.435 1.179 4.859 0.5812 -0.5319 0.1011 23dop H7 3076 1.348 1.114 4.847 0.4227 -0.5556 1.2703 23dop H8 3077 1.462 1.172 4.964 0.6365 1.5504 0.2592 23dop C4 3078 1.406 1.332 4.824 -0.8466 -0.3136 -0.1619 23dop H5 3079 1.393 1.354 4.718 0.0885 -0.2628 -0.2768 23dop H6 3080 1.311 1.364 4.868 0.3955 -0.0468 2.5411 23dop C3 3081 1.513 1.426 4.866 -0.3355 0.3095 -0.0308 23dop H3 3082 1.515 1.417 4.975 2.1717 -0.9609 -0.0944 23dop H4 3083 1.615 1.396 4.840 -0.9521 -1.8945 -0.1462 23dop C2 3084 1.489 1.567 4.820 0.2652 -0.1703 -0.0508 23dop H1 3085 1.505 1.578 4.712 -0.3008 -2.4586 -0.4189 23dop H2 3086 1.389 1.594 4.854 -0.0095 -2.0080 0.7164 23dop C1 3087 1.587 1.650 4.897 -0.3156 -0.1481 -0.4001 23dop O1 3088 1.575 1.676 5.010 -0.7910 -0.0429 -0.4361 23dop O7 3089 1.699 1.680 4.833 -0.2074 0.2954 0.9427 23dop C26 3090 1.812 1.742 4.900 -0.2843 -0.1248 0.1547 23dop H50 3091 1.881 1.781 4.825 -1.2249 1.5365 0.1144 23dop H51 3092 1.771 1.828 4.953 -2.5581 -1.1150 0.1123 23dop C25 3093 1.889 1.646 4.995 -0.0605 -0.2866 -0.5829 23dop C24 3094 1.977 1.728 5.087 -0.6490 -0.1577 -0.5307 23dop O4 3095 2.036 1.642 5.190 0.1247 -0.0956 -0.3040 23dop P1 3096 2.165 1.695 5.258 -0.0566 -0.4939 -0.1092 23dop O2 3097 2.266 1.757 5.175 -0.5381 -0.1827 0.2248 23dop O3 3098 2.117 1.795 5.357 -0.2995 0.0036 -0.2618 23dop O5 3099 2.219 1.559 5.313 -0.0347 0.4098 -0.2327 23dop C23 3100 2.244 1.545 5.456 -0.3242 -0.3222 -0.5159 23dop C19 3101 2.358 1.447 5.484 -0.2518 0.1327 -0.2370 23dop N1 3102 2.405 1.446 5.635 -0.1465 0.5180 0.2115 23dop C20 3103 2.477 1.577 5.677 0.1261 0.4460 -0.3219 23dop H36 3104 2.546 1.611 5.600 0.9974 0.0459 0.2751 23dop H37 3105 2.531 1.558 5.770 1.0531 -0.9878 -1.1182 23dop H38 3106 2.400 1.654 5.690 -1.3393 -1.3378 2.5361 23dop C21 3107 2.501 1.338 5.661 -0.5735 0.3405 0.5181 23dop H39 3108 2.573 1.335 5.580 -1.8665 -0.2558 -0.6552 23dop H40 3109 2.445 1.244 5.652 0.6102 -0.3113 -0.1872 23dop H41 3110 2.563 1.349 5.750 0.2331 -3.5343 0.6120 23dop C22 3111 2.285 1.413 5.720 -0.8014 -0.1346 0.3107 23dop H42 3112 2.227 1.336 5.669 2.5319 -4.0234 1.8094 23dop H43 3113 2.224 1.503 5.732 0.9539 1.3549 -1.2894 23dop H44 3114 2.312 1.384 5.822 0.2632 -0.4043 -0.0436 23dop H34 3115 2.342 1.345 5.447 -1.5981 1.0248 -2.3360 23dop H35 3116 2.445 1.483 5.429 0.3430 0.4988 0.9112 23dop H45 3117 2.277 1.644 5.490 -1.4919 -0.3570 0.8523 23dop H46 3118 2.153 1.529 5.515 0.9893 -1.7387 1.2233 23dop H47 3119 2.065 1.757 5.030 0.0504 -2.7709 -0.9129 23dop H48 3120 1.920 1.810 5.133 0.5694 0.7354 -0.5591 23dop H49 3121 1.808 1.599 5.052 1.3891 -1.2958 0.7420 23dop O6 3122 1.953 1.529 4.935 -0.2434 0.1460 0.2639 23dop C27 3123 2.045 1.555 4.841 0.4823 -0.1735 -0.0975 23dop O8 3124 2.105 1.659 4.820 0.2214 0.8435 -0.0556 23dop C28 3125 2.066 1.431 4.756 -0.7540 -0.3074 -0.0074 23dop H52 3126 2.043 1.346 4.820 -2.2662 0.6682 0.7958 23dop H53 3127 2.171 1.426 4.724 -0.1881 1.6015 1.3685 23dop C29 3128 1.975 1.426 4.633 -0.5376 -0.7571 -0.2759 23dop H54 3129 2.006 1.350 4.560 0.5457 -1.0413 0.4690 23dop H55 3130 1.989 1.517 4.574 -0.1247 -0.1180 0.7777 23dop C30 3131 1.824 1.415 4.674 0.2530 -0.0380 -0.0262 23dop H56 3132 1.806 1.498 4.742 0.7458 -1.7157 2.2519 23dop H57 3133 1.792 1.324 4.725 -2.4201 1.1923 0.6578 23dop C31 3134 1.719 1.416 4.556 -0.0439 -0.2236 0.2308 23dop H58 3135 1.744 1.488 4.478 -1.2837 0.0462 0.0513 23dop H59 3136 1.617 1.437 4.590 1.1727 1.6663 3.1426 23dop C32 3137 1.737 1.285 4.473 0.4895 0.1628 0.0582 23dop H60 3138 1.751 1.205 4.546 -1.3843 0.0495 0.3531 23dop H61 3139 1.825 1.307 4.412 -2.7110 1.0951 -4.7474 23dop C33 3140 1.612 1.269 4.372 -0.0310 0.4351 -0.5405 23dop H62 3141 1.620 1.355 4.304 0.4082 0.3059 -0.6547 23dop H63 3142 1.524 1.293 4.432 1.0743 1.3471 0.7808 23dop C34 3143 1.612 1.133 4.293 -0.2055 -0.4510 0.1745 23dop H64 3144 1.704 1.127 4.234 0.3446 -1.8376 1.1196 23dop H65 3145 1.533 1.136 4.217 1.6263 -1.7263 -1.9183 23dop C35 3146 1.601 1.009 4.381 0.3186 -0.5839 0.5183 23dop H66 3147 1.689 0.946 4.394 0.0039 -0.9474 0.9592 23dop C36 3148 1.488 0.970 4.435 0.3129 -0.0239 0.0708 23dop H67 3149 1.483 0.879 4.494 0.9363 -0.5695 -0.7114 23dop C37 3150 1.359 1.041 4.433 -0.4039 0.4843 0.5078 23dop H68 3151 1.358 1.145 4.397 -0.2331 0.5534 0.7033 23dop H69 3152 1.329 1.057 4.536 2.0003 0.6673 1.2441 23dop C38 3153 1.251 0.962 4.367 -0.3092 -0.0168 -0.2770 23dop H70 3154 1.159 1.020 4.358 -1.2742 -1.2718 0.9952 23dop H71 3155 1.225 0.876 4.430 0.3246 0.3848 0.5448 23dop C39 3156 1.291 0.902 4.230 0.4162 -0.1248 -0.3479 23dop H72 3157 1.353 0.814 4.247 -2.7907 -2.7500 -1.2612 23dop H73 3158 1.345 0.980 4.176 3.7640 -0.7947 1.6930 23dop C40 3159 1.163 0.865 4.144 -0.2061 -0.3358 -0.2313 23dop H74 3160 1.098 0.952 4.136 -1.1042 -1.0842 -1.5340 23dop H75 3161 1.112 0.785 4.198 -1.4306 1.1435 0.8712 23dop C41 3162 1.202 0.796 4.013 0.2850 -0.1034 0.5081 23dop H76 3163 1.269 0.714 4.040 2.4052 1.3409 -0.1006 23dop H77 3164 1.263 0.857 3.946 0.0897 -1.6424 -1.1368 23dop C42 3165 1.080 0.733 3.940 0.2154 -0.1848 -0.0310 23dop H78 3166 1.029 0.816 3.891 -0.8367 -1.4872 -1.2116 23dop H79 3167 1.008 0.697 4.014 1.0607 2.3302 2.2132 23dop C43 3168 1.128 0.638 3.822 0.2771 -0.2572 -0.2674 23dop H80 3169 1.221 0.679 3.780 0.3809 1.2541 1.3245 23dop H81 3170 1.056 0.630 3.741 0.2611 -1.2772 -0.1644 23dop C44 3171 1.161 0.490 3.882 -0.1228 0.1201 0.5370 23dop H82 3172 1.070 0.440 3.915 -0.6325 0.0777 -0.8487 23dop H83 3173 1.237 0.499 3.961 -0.9487 -1.9084 1.6408 23dop H84 3174 1.213 0.427 3.809 -1.6478 -1.1544 0.5187 24dop C18 3175 3.709 1.737 3.683 -0.3704 -0.9700 -0.3060 24dop H31 3176 3.772 1.648 3.686 -0.2937 -0.8966 0.2348 24dop H32 3177 3.758 1.811 3.746 1.8524 -2.0723 -0.6702 24dop H33 3178 3.718 1.764 3.577 -1.7190 0.0640 -0.1874 24dop C17 3179 3.562 1.708 3.722 -0.2595 -0.3291 0.2847 24dop H29 3180 3.503 1.799 3.708 -1.5850 -1.1213 0.5065 24dop H30 3181 3.522 1.632 3.654 0.5218 -0.9311 0.4814 24dop C16 3182 3.543 1.670 3.870 -0.2717 0.4036 0.2353 24dop H27 3183 3.604 1.580 3.870 1.6443 1.6186 -1.2937 24dop H28 3184 3.602 1.741 3.928 0.6882 -0.6030 0.5101 24dop C15 3185 3.396 1.670 3.917 -0.3648 0.7332 0.2713 24dop H25 3186 3.346 1.764 3.891 -2.7272 0.2235 2.5691 24dop H26 3187 3.336 1.593 3.868 2.0412 -0.3486 -1.1922 24dop C14 3188 3.402 1.646 4.069 0.5180 0.6347 0.7226 24dop H23 3189 3.465 1.558 4.087 1.9996 2.0026 2.6774 24dop H24 3190 3.462 1.726 4.112 -0.0918 2.2080 -1.2188 24dop C13 3191 3.271 1.633 4.139 -0.6360 -0.2629 0.6835 24dop H21 3192 3.214 1.720 4.104 1.2399 1.2045 1.0703 24dop H22 3193 3.217 1.540 4.120 1.1255 -1.6197 1.9860 24dop C12 3194 3.293 1.645 4.292 -0.0819 0.1169 0.5827 24dop H19 3195 3.371 1.572 4.314 -0.0483 0.3262 1.1864 24dop H20 3196 3.335 1.744 4.310 -0.6722 0.8733 -1.8661 24dop C11 3197 3.161 1.623 4.368 0.3022 0.1643 0.1779 24dop H17 3198 3.091 1.704 4.348 -0.9046 -0.8329 0.2232 24dop H18 3199 3.121 1.530 4.327 -0.2602 -0.0121 1.1046 24dop C10 3200 3.190 1.622 4.511 -0.1279 -0.0541 -0.4139 24dop H16 3201 3.276 1.677 4.548 0.2625 -0.3870 -0.8085 24dop C9 3202 3.118 1.559 4.599 -0.4195 0.1112 -0.5996 24dop H15 3203 3.154 1.575 4.701 -1.1410 2.2709 -0.6428 24dop C8 3204 2.992 1.473 4.586 0.1590 -0.2062 0.4210 24dop H13 3205 2.981 1.420 4.491 -0.5531 0.1714 0.2906 24dop H14 3206 2.986 1.395 4.662 -0.8872 -0.9041 -0.3572 24dop C7 3207 2.876 1.578 4.590 -0.1562 0.1739 0.3335 24dop H11 3208 2.908 1.653 4.663 -0.4458 0.3711 0.2635 24dop H12 3209 2.870 1.633 4.496 0.8571 0.6680 0.5414 24dop C6 3210 2.746 1.513 4.632 0.7710 -0.0919 0.0317 24dop H9 3211 2.705 1.457 4.548 -0.8751 0.9907 0.0706 24dop H10 3212 2.747 1.456 4.725 -1.9758 -0.0697 0.1600 24dop C5 3213 2.631 1.608 4.652 -0.3967 -0.9503 0.0165 24dop H7 3214 2.643 1.678 4.735 -4.9725 0.2536 -0.0851 24dop H8 3215 2.616 1.668 4.563 -0.4085 -1.1725 -0.1318 24dop C4 3216 2.500 1.527 4.666 0.6076 -0.2973 -0.0358 24dop H5 3217 2.415 1.593 4.653 0.9021 1.3815 4.7367 24dop H6 3218 2.500 1.461 4.578 1.3446 0.1393 -0.3769 24dop C3 3219 2.477 1.435 4.784 0.0088 -0.1614 -0.4668 24dop H3 3220 2.393 1.366 4.770 -0.9985 1.3230 -2.2211 24dop H4 3221 2.564 1.370 4.797 0.4152 0.4600 -0.0525 24dop C2 3222 2.441 1.504 4.921 -0.0229 0.2094 -1.0104 24dop H1 3223 2.520 1.574 4.949 0.8541 -1.9302 2.5792 24dop H2 3224 2.346 1.557 4.910 -0.1965 -0.0839 -0.9446 24dop C1 3225 2.422 1.398 5.033 -0.2692 -0.7150 0.7844 24dop O1 3226 2.516 1.341 5.088 0.5209 -0.6982 -0.2985 24dop O7 3227 2.293 1.365 5.049 -0.4694 -0.0094 0.0453 24dop C26 3228 2.251 1.277 5.156 0.6307 0.4581 -0.0215 24dop H50 3229 2.306 1.183 5.152 -0.3308 -0.1318 0.1986 24dop H51 3230 2.278 1.324 5.251 3.5746 0.4942 -0.7746 24dop C25 3231 2.104 1.237 5.131 0.1813 -0.0235 -0.6316 24dop C24 3232 2.038 1.205 5.262 0.9345 -0.0957 0.2844 24dop O4 3233 2.119 1.104 5.331 -0.2557 -0.4885 0.7474 24dop P1 3234 2.090 1.075 5.484 -0.4687 0.2199 0.3905 24dop O2 3235 2.221 1.053 5.549 0.0535 0.7187 -0.3908 24dop O3 3236 2.023 1.179 5.568 0.1410 -0.6399 0.1445 24dop O5 3237 2.002 0.940 5.478 -0.4556 0.3253 -0.5205 24dop C23 3238 1.911 0.918 5.369 0.5558 0.3129 -0.0105 24dop C19 3239 1.835 0.791 5.405 -0.6317 -0.3558 -0.2160 24dop N1 3240 1.692 0.798 5.358 -0.7729 -0.1293 0.4768 24dop C20 3241 1.611 0.878 5.451 -0.6692 0.1056 0.2813 24dop H36 3242 1.631 0.848 5.554 0.2539 1.1922 0.4487 24dop H37 3243 1.507 0.865 5.421 -0.9203 3.3371 -0.6964 24dop H38 3244 1.639 0.984 5.441 1.4826 -0.5429 -1.5883 24dop C21 3245 1.645 0.657 5.357 0.0725 -0.1543 0.5262 24dop H39 3246 1.716 0.605 5.293 1.0386 0.5272 1.0185 24dop H40 3247 1.544 0.646 5.317 0.8434 1.2321 -1.9755 24dop H41 3248 1.652 0.607 5.454 1.0397 -3.1813 -0.9890 24dop C22 3249 1.683 0.847 5.220 -0.1563 0.5960 -0.4210 24dop H42 3250 1.581 0.877 5.197 -0.7038 0.6633 1.9007 24dop H43 3251 1.725 0.761 5.167 0.5181 0.8602 -0.3254 24dop H44 3252 1.744 0.932 5.190 -0.3569 0.9723 0.2227 24dop H34 3253 1.886 0.707 5.358 -2.6760 -1.0474 -1.3039 24dop H35 3254 1.842 0.784 5.514 0.5818 1.6581 -0.1051 24dop H45 3255 1.842 1.002 5.358 1.6195 0.9810 -2.1205 24dop H46 3256 1.973 0.907 5.280 0.9268 0.9463 0.1645 24dop H47 3257 2.040 1.293 5.327 1.7632 0.8473 -0.9651 24dop H48 3258 1.934 1.174 5.250 0.1124 2.9230 -1.6155 24dop H49 3259 2.063 1.324 5.079 -1.9611 0.1819 1.2529 24dop O6 3260 2.083 1.124 5.042 -0.0349 -0.0944 0.3378 24dop C27 3261 1.967 1.107 4.972 0.0588 -0.3328 -0.2615 24dop O8 3262 1.881 1.188 4.968 -0.3501 0.3647 -0.7191 24dop C28 3263 1.977 0.990 4.879 0.1592 -0.7394 -0.4406 24dop H52 3264 1.901 0.915 4.900 0.5107 -1.7860 -2.6479 24dop H53 3265 2.077 0.946 4.883 0.9751 0.9417 -1.1485 24dop C29 3266 1.969 1.040 4.735 -0.3472 -0.1501 -0.2224 24dop H54 3267 2.060 1.093 4.706 -0.6111 0.8984 0.8047 24dop H55 3268 1.884 1.107 4.718 -1.3462 -1.3936 -0.2830 24dop C30 3269 1.965 0.928 4.629 0.7486 0.5966 -0.5443 24dop H56 3270 1.876 0.866 4.643 0.4254 1.2448 0.3078 24dop H57 3271 2.041 0.852 4.651 -0.5231 -1.3375 -2.3561 24dop C31 3272 1.987 0.967 4.480 0.3467 -0.8706 0.1214 24dop H58 3273 2.083 1.019 4.478 0.2868 -0.7660 -1.5526 24dop H59 3274 1.900 1.029 4.457 1.6690 -0.0224 -3.1824 24dop C32 3275 1.990 0.839 4.394 -0.7815 -0.3110 0.2260 24dop H60 3276 1.909 0.776 4.430 -0.9922 -1.4333 -2.0185 24dop H61 3277 2.089 0.794 4.410 1.3540 3.1989 -1.7161 24dop C33 3278 1.972 0.860 4.240 -0.2927 -0.3130 -0.0494 24dop H62 3279 2.056 0.924 4.211 0.3166 -1.0389 0.0834 24dop H63 3280 1.872 0.901 4.224 -0.8644 -0.6225 2.3818 24dop C34 3281 1.992 0.732 4.158 -0.4114 -0.9763 -0.3474 24dop H64 3282 1.975 0.766 4.056 -1.3378 -1.2671 -0.2971 24dop H65 3283 1.914 0.657 4.175 -2.4117 0.5446 -2.2564 24dop C35 3284 2.130 0.667 4.174 0.2898 -0.1271 -0.3386 24dop H66 3285 2.142 0.608 4.265 -0.2686 -0.6322 -0.5910 24dop C36 3286 2.231 0.663 4.083 0.6367 -0.5240 0.5336 24dop H67 3287 2.318 0.604 4.110 1.0244 -0.4316 -0.4914 24dop C37 3288 2.229 0.716 3.941 0.7024 -0.1027 0.0095 24dop H68 3289 2.330 0.712 3.901 0.1401 -0.4547 -1.4204 24dop H69 3290 2.191 0.818 3.937 1.4995 0.1910 -0.2966 24dop C38 3291 2.158 0.611 3.854 0.0035 -0.5322 0.0523 24dop H70 3292 2.052 0.599 3.877 -0.3957 -0.2368 -1.5377 24dop H71 3293 2.215 0.519 3.871 2.9296 0.8950 -1.2623 24dop C39 3294 2.153 0.644 3.707 0.1031 0.0421 0.2286 24dop H72 3295 2.103 0.562 3.654 1.0991 -1.1151 1.0148 24dop H73 3296 2.256 0.644 3.668 0.4631 -3.6980 0.7510 24dop C40 3297 2.090 0.779 3.676 0.1982 -0.2275 0.0143 24dop H74 3298 2.166 0.853 3.701 -0.8531 0.4435 1.3937 24dop H75 3299 2.001 0.802 3.736 -0.3250 2.4099 -1.6402 24dop C41 3300 2.064 0.794 3.527 0.1119 0.2638 -0.4039 24dop H76 3301 1.976 0.737 3.498 -0.3055 1.2720 -1.1606 24dop H77 3302 2.151 0.757 3.472 0.3939 -0.4876 0.5255 24dop C42 3303 2.039 0.950 3.499 -0.4079 -0.3253 -0.0249 24dop H78 3304 2.125 1.012 3.523 -0.7437 0.9304 -1.8896 24dop H79 3305 1.960 0.987 3.565 1.5031 2.1193 1.0659 24dop C43 3306 2.014 0.961 3.344 0.0581 -0.4543 0.3881 24dop H80 3307 1.933 0.892 3.321 -0.5847 0.2326 0.5701 24dop H81 3308 2.097 0.913 3.291 1.4788 1.1002 1.1195 24dop C44 3309 1.982 1.099 3.293 -0.4380 0.1844 -0.3623 24dop H82 3310 1.998 1.100 3.185 -4.1836 -0.3770 -1.0651 24dop H83 3311 2.043 1.181 3.331 -1.4838 0.4618 0.7762 24dop H84 3312 1.878 1.121 3.320 -0.1540 -2.0776 3.1276 25dop C18 3313 1.723 2.489 3.799 -0.2356 0.5726 0.1463 25dop H31 3314 1.699 2.475 3.904 0.7528 -0.8118 0.2165 25dop H32 3315 1.689 2.401 3.744 0.3583 1.8204 -2.3906 25dop H33 3316 1.675 2.578 3.756 -0.0613 0.4621 -0.2865 25dop C17 3317 1.875 2.498 3.789 0.3454 0.4135 0.4818 25dop H29 3318 1.920 2.571 3.856 1.6627 1.3294 -1.2896 25dop H30 3319 1.921 2.402 3.811 -0.1187 -0.2667 -1.3067 25dop C16 3320 1.922 2.534 3.641 0.3021 -0.9614 -0.0663 25dop H27 3321 1.872 2.456 3.584 -0.0786 -1.9622 1.5786 25dop H28 3322 1.884 2.634 3.619 -0.7082 -1.1209 0.8631 25dop C15 3323 2.073 2.518 3.619 -0.5780 0.0044 0.1800 25dop H25 3324 2.095 2.413 3.638 0.9021 0.3993 0.7619 25dop H26 3325 2.089 2.548 3.515 0.1042 -1.1703 -0.0600 25dop C14 3326 2.172 2.606 3.700 -0.5075 0.3350 0.3339 25dop H23 3327 2.127 2.706 3.705 0.6585 0.8641 0.7671 25dop H24 3328 2.182 2.567 3.802 2.4652 -0.6429 -0.2260 25dop C13 3329 2.305 2.603 3.628 -0.6829 -0.3055 0.7389 25dop H21 3330 2.351 2.504 3.619 1.0457 0.6710 -2.9159 25dop H22 3331 2.294 2.644 3.527 1.0821 0.4463 0.8073 25dop C12 3332 2.401 2.695 3.705 0.0308 -0.5934 -0.6492 25dop H19 3333 2.369 2.799 3.710 0.9887 -0.3198 0.2420 25dop H20 3334 2.400 2.674 3.812 -0.8799 0.6733 -0.3960 25dop C11 3335 2.549 2.683 3.650 -0.4616 -0.1919 0.1175 25dop H17 3336 2.584 2.581 3.635 -0.4814 0.1463 -2.7957 25dop H18 3337 2.558 2.719 3.547 1.1497 0.8965 0.5931 25dop C10 3338 2.636 2.761 3.743 -0.3721 0.6351 0.8932 25dop H16 3339 2.621 2.868 3.727 -0.7390 0.6968 1.5973 25dop C9 3340 2.713 2.714 3.842 0.0126 -0.5549 -0.4474 25dop H15 3341 2.773 2.785 3.899 0.7316 -0.6073 -1.1144 25dop C8 3342 2.711 2.566 3.888 -1.1276 0.2186 -0.5147 25dop H13 3343 2.626 2.507 3.853 -0.2769 -1.4564 0.1211 25dop H14 3344 2.800 2.513 3.853 -1.0018 -0.5424 0.8768 25dop C7 3345 2.708 2.539 4.040 -0.1919 -0.3691 0.0384 25dop H11 3346 2.636 2.614 4.076 -0.4112 -0.8036 0.5212 25dop H12 3347 2.665 2.444 4.070 -1.0440 0.6833 2.5074 25dop C6 3348 2.849 2.555 4.104 0.0268 -0.0910 0.4108 25dop H9 3349 2.907 2.479 4.052 0.6181 -0.5004 1.6241 25dop H10 3350 2.889 2.657 4.103 -2.1135 0.8575 2.1467 25dop C5 3351 2.849 2.504 4.246 0.1992 -0.1278 0.5174 25dop H7 3352 2.801 2.407 4.254 -1.4219 0.6466 0.6757 25dop H8 3353 2.953 2.499 4.281 -0.5927 0.0796 3.1295 25dop C4 3354 2.771 2.604 4.333 0.0513 -0.2432 0.3250 25dop H5 3355 2.809 2.706 4.333 -0.6517 0.2676 -4.5059 25dop H6 3356 2.675 2.602 4.281 0.3271 1.4274 -0.3042 25dop C3 3357 2.759 2.558 4.480 -0.0544 -0.1397 -1.0042 25dop H3 3358 2.709 2.462 4.481 -0.2064 -0.0603 -0.8647 25dop H4 3359 2.847 2.538 4.541 -1.2028 -3.3847 -0.2525 25dop C2 3360 2.670 2.656 4.560 0.0187 -0.1277 0.4573 25dop H1 3361 2.704 2.759 4.563 1.7228 -0.6208 -0.4566 25dop H2 3362 2.568 2.672 4.524 -0.2493 2.3837 2.0940 25dop C1 3363 2.639 2.613 4.701 -0.8234 0.0665 -0.7780 25dop O1 3364 2.684 2.512 4.752 0.3086 -0.7139 -0.4165 25dop O7 3365 2.557 2.699 4.760 0.3456 0.4311 0.0465 25dop C26 3366 2.533 2.693 4.905 -0.0410 0.4603 -0.3960 25dop H50 3367 2.490 2.595 4.929 -0.2137 0.3101 -1.2767 25dop H51 3368 2.624 2.709 4.964 -0.8557 -2.0423 1.7235 25dop C25 3369 2.422 2.789 4.944 -0.2295 -0.1943 -0.6332 25dop C24 3370 2.427 2.809 5.095 1.0092 -0.2893 -0.3290 25dop O4 3371 2.314 2.884 5.142 0.0149 0.1777 0.0012 25dop P1 3372 2.291 2.907 5.297 -0.5673 -0.1054 -0.1626 25dop O2 3373 2.173 2.985 5.337 -0.7101 -0.0824 -0.2851 25dop O3 3374 2.275 2.769 5.346 0.4451 0.3571 0.5651 25dop O5 3375 2.428 2.982 5.339 -0.2558 0.0074 0.6404 25dop C23 3376 2.477 2.954 5.464 0.5515 -0.7873 0.8862 25dop C19 3377 2.594 3.050 5.494 0.3737 -0.0335 -0.3681 25dop N1 3378 2.647 3.042 5.642 -0.1785 -0.8104 0.2778 25dop C20 3379 2.720 3.172 5.666 -0.2301 -0.5610 -0.0346 25dop H36 3380 2.644 3.249 5.657 -1.3069 -1.7006 -0.9379 25dop H37 3381 2.793 3.173 5.584 1.2372 -0.3949 1.2190 25dop H38 3382 2.772 3.160 5.761 3.2753 2.2027 -1.3371 25dop C21 3383 2.748 2.932 5.648 -0.0234 0.5479 -0.6931 25dop H39 3384 2.828 2.956 5.578 -1.0180 -2.6747 -3.1939 25dop H40 3385 2.707 2.839 5.607 0.5366 0.4998 -1.1520 25dop H41 3386 2.784 2.911 5.748 -1.1491 -1.6831 -0.6962 25dop C22 3387 2.534 3.038 5.746 0.7660 0.0299 -0.0300 25dop H42 3388 2.467 3.120 5.722 2.0753 1.1592 0.0410 25dop H43 3389 2.565 3.038 5.851 -1.8376 1.3863 0.8104 25dop H44 3390 2.484 2.941 5.751 -0.0653 0.4790 0.4718 25dop H34 3391 2.679 3.025 5.431 1.7616 -0.7305 1.6930 25dop H35 3392 2.558 3.150 5.471 -1.0148 -0.7761 -1.6997 25dop H45 3393 2.394 2.965 5.535 -0.9332 -0.5356 -0.8135 25dop H46 3394 2.521 2.854 5.465 0.2825 -0.9215 0.1016 25dop H47 3395 2.515 2.861 5.136 1.2127 -0.3933 -0.6311 25dop H48 3396 2.419 2.711 5.143 -0.9236 0.5547 1.2555 25dop H49 3397 2.328 2.743 4.913 -0.2933 -0.6444 0.2000 25dop O6 3398 2.427 2.913 4.866 -0.0165 0.1464 -0.0660 25dop C27 3399 2.535 2.995 4.869 -0.0690 -0.3829 0.3018 25dop O8 3400 2.638 2.974 4.922 0.4200 -0.0055 0.2029 25dop C28 3401 2.506 3.120 4.781 0.3750 -0.4097 -0.2615 25dop H52 3402 2.537 3.204 4.843 -0.2545 0.1832 -0.7353 25dop H53 3403 2.397 3.121 4.771 0.2632 -0.2880 0.8893 25dop C29 3404 2.587 3.125 4.652 -0.1918 0.1898 0.1140 25dop H54 3405 2.695 3.119 4.668 -0.3915 -2.2372 1.0753 25dop H55 3406 2.565 3.219 4.600 0.4886 -0.9224 -2.3615 25dop C30 3407 2.541 3.013 4.554 0.9078 -0.3412 0.2649 25dop H56 3408 2.438 3.038 4.530 1.3679 -0.2086 -1.8153 25dop H57 3409 2.530 2.912 4.594 -2.0763 0.1416 0.8731 25dop C31 3410 2.619 3.002 4.422 0.2294 -0.2133 0.5476 25dop H58 3411 2.711 2.944 4.428 2.3447 2.6807 -1.5318 25dop H59 3412 2.651 3.100 4.385 -1.8744 0.2455 -0.2594 25dop C32 3413 2.528 2.944 4.313 0.0982 -0.4194 -0.5112 25dop H60 3414 2.436 3.004 4.314 0.8415 0.7679 -0.8497 25dop H61 3415 2.517 2.838 4.336 2.3856 -0.3150 1.5128 25dop C33 3416 2.590 2.960 4.172 0.2639 0.2385 0.4737 25dop H62 3417 2.664 2.880 4.171 1.0177 0.9146 0.7830 25dop H63 3418 2.640 3.057 4.163 0.4252 0.0374 -1.0664 25dop C34 3419 2.491 2.934 4.054 1.4113 0.5419 0.7081 25dop H64 3420 2.439 2.840 4.073 2.2926 -0.0616 0.2086 25dop H65 3421 2.545 2.938 3.959 0.3115 -0.2892 0.0274 25dop C35 3422 2.399 3.057 4.050 -0.2635 -0.0072 -0.6249 25dop H66 3423 2.455 3.149 4.062 1.9515 -1.3793 0.3505 25dop C36 3424 2.268 3.049 4.025 -0.1363 0.1855 -0.3722 25dop H67 3425 2.216 3.142 4.000 -0.3498 0.1520 -0.0639 25dop C37 3426 2.190 2.930 4.010 -0.4209 0.9149 -0.1125 25dop H68 3427 2.251 2.856 3.958 -2.0556 -0.8090 0.3239 25dop H69 3428 2.110 2.946 3.937 1.1035 4.1492 -1.2640 25dop C38 3429 2.119 2.873 4.140 -0.0932 0.1577 0.0772 25dop H70 3430 2.085 2.955 4.204 0.9571 -0.6071 1.6837 25dop H71 3431 2.184 2.812 4.203 -1.4316 1.2045 2.6519 25dop C39 3432 1.999 2.781 4.100 -0.0235 -0.7094 0.0129 25dop H72 3433 2.045 2.697 4.047 2.0429 -0.7343 1.7018 25dop H73 3434 1.922 2.829 4.041 -0.0153 -0.4830 0.1857 25dop C40 3435 1.923 2.731 4.231 -0.3585 -0.1435 0.0582 25dop H74 3436 1.907 2.826 4.281 -0.6682 1.1779 -2.3773 25dop H75 3437 1.986 2.658 4.282 0.0483 0.8577 1.0338 25dop C41 3438 1.791 2.666 4.198 -0.0181 -0.1755 -0.4020 25dop H76 3439 1.803 2.581 4.130 1.6115 0.3926 -0.8810 25dop H77 3440 1.729 2.741 4.148 -2.8094 -1.1023 1.4589 25dop C42 3441 1.707 2.634 4.325 0.5640 -0.0312 0.2604 25dop H78 3442 1.607 2.618 4.284 -0.3914 -0.3157 2.5444 25dop H79 3443 1.715 2.720 4.391 0.7004 0.3588 -0.2577 25dop C43 3444 1.757 2.509 4.399 0.3899 0.0188 -0.1962 25dop H80 3445 1.859 2.542 4.425 0.1971 2.6798 -2.3372 25dop H81 3446 1.770 2.415 4.345 0.0095 0.3278 -0.8295 25dop C44 3447 1.664 2.483 4.521 -0.2112 -0.3488 0.1745 25dop H82 3448 1.644 2.558 4.598 -0.3515 -0.8409 0.6254 25dop H83 3449 1.701 2.392 4.571 -1.4818 -1.1870 -0.3603 25dop H84 3450 1.562 2.459 4.492 -0.4777 -0.8665 1.4470 26dop C18 3451 3.155 1.365 3.606 -0.0308 0.0345 -0.1955 26dop H31 3452 3.261 1.357 3.633 -0.5304 -0.6789 1.7724 26dop H32 3453 3.146 1.351 3.499 1.9051 0.5543 -0.4703 26dop H33 3454 3.101 1.288 3.662 -0.6243 2.0071 2.1352 26dop C17 3455 3.087 1.505 3.639 0.4801 0.1927 -0.3002 26dop H29 3456 2.981 1.491 3.616 0.2279 -2.9889 2.1824 26dop H30 3457 3.086 1.525 3.746 -1.7744 0.7343 -0.3796 26dop C16 3458 3.177 1.612 3.578 -0.2587 0.7637 0.4305 26dop H27 3459 3.279 1.608 3.618 0.7992 1.5267 -1.9970 26dop H28 3460 3.194 1.605 3.470 3.2668 0.4275 0.8789 26dop C15 3461 3.118 1.753 3.602 0.1498 0.0624 -0.0764 26dop H25 3462 3.032 1.779 3.541 -0.0174 -0.6335 -0.1462 26dop H26 3463 3.083 1.760 3.705 0.2079 0.8796 -0.1087 26dop C14 3464 3.225 1.867 3.576 0.1466 0.3164 0.3051 26dop H23 3465 3.309 1.843 3.642 -0.7743 0.7080 1.6713 26dop H24 3466 3.251 1.856 3.470 1.8229 1.0672 0.6145 26dop C13 3467 3.177 2.014 3.600 -0.1286 0.3613 0.5028 26dop H21 3468 3.248 2.091 3.568 -2.4955 2.8682 0.8378 26dop H22 3469 3.085 2.039 3.546 -0.3194 1.2171 1.1907 26dop C12 3470 3.166 2.042 3.747 -0.4921 0.5760 0.1130 26dop H19 3471 3.100 1.966 3.790 0.4901 -0.4638 -0.1658 26dop H20 3472 3.259 2.044 3.804 -1.9886 2.6400 2.7177 26dop C11 3473 3.117 2.184 3.780 -0.1274 0.1414 -0.4681 26dop H17 3474 3.205 2.248 3.773 2.4761 -2.6033 2.9930 26dop H18 3475 3.048 2.216 3.702 -0.1969 1.3933 0.0836 26dop C10 3476 3.050 2.207 3.914 -0.0858 -0.7480 -0.5580 26dop H16 3477 2.945 2.230 3.896 0.4779 1.8569 -0.9301 26dop C9 3478 3.094 2.213 4.038 -0.2584 -0.0684 0.0722 26dop H15 3479 3.035 2.248 4.122 1.8718 0.8205 1.2844 26dop C8 3480 3.243 2.175 4.072 -0.0235 0.0421 0.4051 26dop H13 3481 3.304 2.194 3.984 -0.4575 0.2220 0.1422 26dop H14 3482 3.282 2.242 4.149 -1.2131 -0.4078 1.4434 26dop C7 3483 3.263 2.028 4.108 0.8020 -0.0628 0.3536 26dop H11 3484 3.226 1.959 4.031 -0.4513 0.0988 0.7818 26dop H12 3485 3.367 2.011 4.136 1.6189 2.7693 -0.5732 26dop C6 3486 3.178 1.992 4.235 0.1488 -0.1116 0.4733 26dop H9 3487 3.073 1.995 4.206 -0.3737 -1.5912 2.0299 26dop H10 3488 3.200 1.889 4.264 -1.4074 -0.4131 0.6766 26dop C5 3489 3.206 2.074 4.365 0.0484 0.1992 0.9823 26dop H7 3490 3.315 2.084 4.369 -0.0244 0.7088 2.2933 26dop H8 3491 3.156 2.168 4.341 -2.6046 -1.5049 -0.6013 26dop C4 3492 3.143 2.017 4.494 0.3387 -0.3904 -1.1032 26dop H5 3493 3.036 2.039 4.501 0.2149 -1.3989 0.6845 26dop H6 3494 3.152 1.908 4.488 1.3593 -0.5572 1.8563 26dop C3 3495 3.208 2.067 4.618 0.1758 0.1767 0.0873 26dop H3 3496 3.306 2.018 4.624 0.0873 -0.2600 -1.6072 26dop H4 3497 3.230 2.173 4.611 0.2378 0.2619 1.2858 26dop C2 3498 3.120 2.027 4.739 0.1680 -1.4014 -0.0012 26dop H1 3499 3.040 2.101 4.737 0.2971 -1.2571 0.1292 26dop H2 3500 3.077 1.928 4.721 -2.1942 -0.2525 -1.1120 26dop C1 3501 3.204 2.050 4.870 -0.3521 -0.3215 0.0854 26dop O1 3502 3.241 1.953 4.933 -0.2946 0.2263 -0.1588 26dop O7 3503 3.235 2.177 4.902 -0.4393 -0.7690 -0.3595 26dop C26 3504 3.319 2.214 5.018 -0.4569 -0.0961 -0.2153 26dop H50 3505 3.324 2.323 5.018 -2.1092 0.0018 0.4873 26dop H51 3506 3.265 2.201 5.112 -1.3648 -0.3234 -0.7565 26dop C25 3507 3.462 2.160 5.021 -0.4842 -0.0945 0.1395 26dop C24 3508 3.542 2.216 5.136 0.0302 0.1438 -0.8318 26dop O4 3509 3.678 2.166 5.125 -0.3254 0.4951 0.3881 26dop P1 3510 3.782 2.219 5.239 0.0175 0.2775 0.5319 26dop O2 3511 3.721 2.310 5.337 -0.0840 0.1845 0.6926 26dop O3 3512 3.848 2.113 5.317 0.3123 -0.1534 0.0503 26dop O5 3513 3.883 2.288 5.132 0.4797 -0.0161 0.1042 26dop C23 3514 3.972 2.205 5.057 -0.6199 -0.5051 -0.1867 26dop C19 3515 4.085 2.140 5.139 0.5078 -0.2471 0.6435 26dop N1 3516 4.170 2.229 5.221 1.0874 -0.1713 1.0538 26dop C20 3517 4.110 2.269 5.359 0.6731 0.2431 -0.2811 26dop H36 3518 4.022 2.332 5.347 0.0627 -0.4276 0.4480 26dop H37 3519 4.183 2.334 5.408 1.3933 -0.1367 -0.8304 26dop H38 3520 4.088 2.183 5.423 -0.5774 0.8541 0.1533 26dop C21 3521 4.216 2.346 5.139 0.3200 -1.0048 -0.3300 26dop H39 3522 4.255 2.306 5.045 0.6611 -1.5702 0.0463 26dop H40 3523 4.294 2.403 5.188 -2.8601 1.8959 1.8520 26dop H41 3524 4.135 2.417 5.119 -0.0696 -1.2757 0.2480 26dop C22 3525 4.284 2.139 5.256 0.0401 -1.2845 -0.1473 26dop H42 3526 4.338 2.195 5.333 -1.7843 -0.6269 0.7038 26dop H43 3527 4.340 2.129 5.163 -3.4888 0.7110 -2.7094 26dop H44 3528 4.244 2.042 5.285 0.1333 -0.7594 1.8597 26dop H34 3529 4.039 2.066 5.205 -0.7906 -0.7799 -0.8078 26dop H35 3530 4.154 2.097 5.067 0.5884 1.0524 -0.0887 26dop H45 3531 3.914 2.137 4.994 -1.8711 -1.5662 2.0154 26dop H46 3532 4.018 2.257 4.972 -0.8183 -1.4510 -0.8922 26dop H47 3533 3.544 2.325 5.127 -0.0429 0.1476 -0.8094 26dop H48 3534 3.498 2.185 5.231 0.0800 -2.2115 -1.5249 26dop H49 3535 3.460 2.054 5.047 0.3650 0.0600 0.9289 26dop O6 3536 3.538 2.184 4.894 0.9363 1.1630 0.2768 26dop C27 3537 3.571 2.303 4.852 -0.0405 -1.0949 0.2899 26dop O8 3538 3.548 2.407 4.921 -0.0802 0.1596 0.0370 26dop C28 3539 3.642 2.309 4.715 0.2342 0.3836 -0.3057 26dop H52 3540 3.657 2.414 4.689 -1.1427 0.8590 0.6807 26dop H53 3541 3.571 2.272 4.640 -2.2072 1.1257 1.5187 26dop C29 3542 3.777 2.240 4.711 0.3438 0.1966 0.3664 26dop H54 3543 3.756 2.134 4.697 0.5794 0.4517 -2.6684 26dop H55 3544 3.831 2.263 4.802 1.4192 1.7959 -0.6168 26dop C30 3545 3.856 2.279 4.586 -0.4673 0.9016 -0.4930 26dop H56 3546 3.909 2.374 4.597 1.1307 -0.0856 0.8714 26dop H57 3547 3.790 2.273 4.500 0.0774 -3.1203 -0.8194 26dop C31 3548 3.973 2.186 4.557 0.1974 -0.1974 -0.6366 26dop H58 3549 3.938 2.082 4.565 -0.1706 -0.1879 -1.8451 26dop H59 3550 4.047 2.188 4.637 -0.8471 0.4488 0.3550 26dop C32 3551 4.047 2.215 4.423 -0.5424 -0.0880 -0.2737 26dop H60 3552 4.093 2.314 4.430 -0.1113 -0.3639 1.2147 26dop H61 3553 3.973 2.233 4.344 0.0142 2.3079 -0.3386 26dop C33 3554 4.150 2.109 4.389 0.0534 0.5604 -0.8359 26dop H62 3555 4.090 2.034 4.336 -0.5696 -1.6922 2.7540 26dop H63 3556 4.205 2.069 4.473 -1.7309 -0.0966 0.0649 26dop C34 3557 4.243 2.156 4.279 -0.7234 -0.2098 -0.2422 26dop H64 3558 4.297 2.075 4.229 -0.1068 0.5282 -0.8035 26dop H65 3559 4.319 2.222 4.321 -0.1769 -0.4286 -0.8628 26dop C35 3560 4.157 2.225 4.167 -0.5629 0.1283 -0.3784 26dop H66 3561 4.071 2.165 4.138 -2.5816 1.2007 2.8822 26dop C36 3562 4.180 2.348 4.125 0.8321 0.1373 -0.3107 26dop H67 3563 4.108 2.379 4.050 0.0000 -1.4131 -0.1895 26dop C37 3564 4.299 2.440 4.147 0.1912 0.4233 0.4687 26dop H68 3565 4.300 2.463 4.253 0.9604 0.2203 0.5078 26dop H69 3566 4.271 2.535 4.102 -1.2920 0.9934 2.4588 26dop C38 3567 4.430 2.382 4.081 0.4251 -0.4240 0.8881 26dop H70 3568 4.410 2.386 3.973 0.6840 0.5000 0.8739 26dop H71 3569 4.443 2.282 4.123 1.1563 -0.1683 1.2817 26dop C39 3570 4.556 2.473 4.110 0.8593 -0.1471 0.1960 26dop H72 3571 4.573 2.466 4.218 2.1217 -0.6402 -0.0122 26dop H73 3572 4.543 2.574 4.072 -2.1501 -0.5189 0.0010 26dop C40 3573 4.679 2.394 4.054 -0.0689 -0.2809 0.1476 26dop H74 3574 4.660 2.366 3.950 -1.7655 -0.4522 0.4650 26dop H75 3575 4.700 2.303 4.110 2.2578 0.4640 0.5820 26dop C41 3576 4.812 2.477 4.070 -0.1762 0.0126 -1.0059 26dop H76 3577 4.892 2.411 4.035 -0.1063 -0.0322 -0.7689 26dop H77 3578 4.824 2.497 4.177 -0.7665 1.4214 -1.1961 26dop C42 3579 4.828 2.607 3.993 0.5114 0.4730 0.9887 26dop H78 3580 4.928 2.648 4.005 0.8259 0.3141 -0.8016 26dop H79 3581 4.759 2.682 4.031 -2.2488 -0.0936 -2.3968 26dop C43 3582 4.808 2.600 3.837 -0.0648 -0.3617 -0.1132 26dop H80 3583 4.716 2.545 3.817 -1.3013 0.8597 1.8656 26dop H81 3584 4.891 2.545 3.792 -0.3874 -0.5151 -0.5227 26dop C44 3585 4.794 2.749 3.787 -0.1764 -0.3059 0.3433 26dop H82 3586 4.847 2.758 3.692 -0.2584 1.9159 0.4573 26dop H83 3587 4.842 2.825 3.849 1.7776 0.3384 -1.7834 26dop H84 3588 4.688 2.771 3.774 -0.2642 -1.3483 -0.9384 27dop C18 3589 3.217 0.871 3.631 0.3031 0.6537 0.1997 27dop H31 3590 3.283 0.795 3.588 -0.3538 -0.3723 0.9689 27dop H32 3591 3.118 0.871 3.585 -0.2582 2.0284 1.3380 27dop H33 3592 3.205 0.835 3.733 1.9418 1.9959 0.9170 27dop C17 3593 3.275 1.012 3.626 0.0948 -0.1726 1.4366 27dop H29 3594 3.274 1.049 3.523 -0.4369 0.3697 1.6333 27dop H30 3595 3.224 1.085 3.688 -0.7830 -0.3281 0.9130 27dop C16 3596 3.418 1.010 3.678 0.2915 -0.0997 -0.3749 27dop H27 3597 3.433 0.996 3.785 -0.0849 2.1063 0.0057 27dop H28 3598 3.487 0.941 3.628 -0.0039 -2.2089 1.9194 27dop C15 3599 3.482 1.144 3.665 -0.5126 -0.0948 -0.3150 27dop H25 3600 3.489 1.171 3.560 -1.6631 -1.5855 -0.8111 27dop H26 3601 3.413 1.211 3.716 0.6998 -0.1098 1.4517 27dop C14 3602 3.622 1.167 3.733 0.5063 -0.5288 0.4201 27dop H23 3603 3.626 1.135 3.837 -2.9019 1.8857 1.4664 27dop H24 3604 3.697 1.103 3.687 2.1743 0.5046 1.5609 27dop C13 3605 3.682 1.308 3.710 0.2856 -0.5533 -0.2807 27dop H21 3606 3.672 1.331 3.603 -1.8522 0.7077 0.1283 27dop H22 3607 3.608 1.378 3.750 -0.9086 -1.3320 -1.0592 27dop C12 3608 3.827 1.337 3.755 0.4286 0.0102 -0.3959 27dop H19 3609 3.901 1.283 3.696 -0.3623 0.1676 -1.5582 27dop H20 3610 3.842 1.445 3.753 -3.7928 0.7449 -0.6341 27dop C11 3611 3.847 1.294 3.903 -0.2118 0.0092 -0.0037 27dop H17 3612 3.841 1.185 3.912 -0.8248 0.0350 -0.0486 27dop H18 3613 3.946 1.311 3.947 -1.6717 -0.6814 3.9432 27dop C10 3614 3.743 1.354 4.003 0.3114 0.4581 -0.2580 27dop H16 3615 3.657 1.290 4.019 1.5397 -1.5610 -1.3115 27dop C9 3616 3.760 1.459 4.083 -0.4836 0.1945 -0.2704 27dop H15 3617 3.694 1.480 4.166 1.0546 2.7347 0.4230 27dop C8 3618 3.876 1.556 4.073 0.3806 0.1783 -0.3512 27dop H13 3619 3.951 1.533 3.996 1.9674 1.4966 0.7333 27dop H14 3620 3.832 1.649 4.035 0.1856 0.3129 0.1981 27dop C7 3621 3.952 1.573 4.207 -0.7479 -0.5133 0.2425 27dop H11 3622 3.886 1.589 4.292 0.7678 0.7355 1.2310 27dop H12 3623 4.019 1.490 4.230 3.1028 2.2655 -0.0572 27dop C6 3624 4.050 1.691 4.203 0.0172 0.1627 0.3951 27dop H9 3625 4.111 1.676 4.114 0.7720 0.4966 0.8478 27dop H10 3626 3.999 1.787 4.196 1.2451 1.0479 2.5737 27dop C5 3627 4.148 1.708 4.324 0.0105 -0.3327 -0.3414 27dop H7 3628 4.198 1.616 4.355 1.2712 0.3575 -0.2394 27dop H8 3629 4.233 1.774 4.305 0.2601 0.7140 3.4881 27dop C4 3630 4.070 1.759 4.443 -0.2625 -0.6546 -0.7925 27dop H5 3631 3.999 1.836 4.412 0.4997 0.1362 -0.6149 27dop H6 3632 4.008 1.672 4.468 -0.0510 -1.1500 -1.9126 27dop C3 3633 4.166 1.793 4.561 0.0916 -0.3656 -0.0687 27dop H3 3634 4.220 1.704 4.596 1.0927 -0.1271 -0.9687 27dop H4 3635 4.235 1.873 4.537 -0.1750 0.3346 1.3926 27dop C2 3636 4.077 1.831 4.682 -0.6657 -0.7949 0.2613 27dop H1 3637 3.994 1.894 4.651 -0.9233 -1.2444 0.0322 27dop H2 3638 4.023 1.741 4.715 0.1111 -0.2989 3.2227 27dop C1 3639 4.154 1.903 4.791 -0.2601 -0.0309 -0.4361 27dop O1 3640 4.119 2.009 4.837 -0.3810 -0.0653 0.1857 27dop O7 3641 4.267 1.831 4.822 0.5379 -0.6948 -0.1285 27dop C26 3642 4.344 1.878 4.935 0.4752 -0.4262 -0.6537 27dop H50 3643 4.376 1.982 4.920 0.5388 -0.6570 -2.3484 27dop H51 3644 4.278 1.874 5.022 0.9210 2.0773 -0.1094 27dop C25 3645 4.475 1.795 4.948 0.1588 0.2522 -0.6752 27dop C24 3646 4.559 1.829 5.070 0.5250 -0.0525 0.3350 27dop O4 3647 4.569 1.966 5.090 -1.0030 -0.0047 -0.3314 27dop P1 3648 4.670 2.020 5.201 -0.1941 0.0784 -0.3252 27dop O2 3649 4.597 2.115 5.290 -0.0207 0.6506 -0.5317 27dop O3 3650 4.733 1.922 5.289 -0.0441 0.5752 -0.5372 27dop O5 3651 4.773 2.102 5.110 0.1276 -0.0623 -0.0975 27dop C23 3652 4.737 2.228 5.065 0.2596 -0.3454 0.0288 27dop C19 3653 4.853 2.289 4.977 0.2034 -0.3357 -0.0360 27dop N1 3654 4.841 2.441 4.954 0.1149 0.0446 -0.2713 27dop C20 3655 4.966 2.477 4.886 -0.7205 0.2600 -0.5074 27dop H36 3656 4.988 2.403 4.809 1.0507 -0.4972 0.6585 27dop H37 3657 5.049 2.468 4.956 0.8194 -0.8345 -2.3894 27dop H38 3658 4.970 2.578 4.844 -1.6785 -0.4869 -2.5351 27dop C21 3659 4.843 2.503 5.087 -0.0732 -0.0284 -0.0398 27dop H39 3660 4.938 2.476 5.132 -0.9699 -3.3457 0.1502 27dop H40 3661 4.776 2.451 5.156 0.3159 -0.0912 0.2916 27dop H41 3662 4.823 2.610 5.086 0.6990 0.1231 -1.2496 27dop C22 3663 4.716 2.480 4.879 0.2773 -0.3219 0.2146 27dop H42 3664 4.719 2.455 4.773 -0.7064 -2.0069 0.5469 27dop H43 3665 4.709 2.589 4.880 1.0335 -0.1698 -2.5244 27dop H44 3666 4.632 2.431 4.927 -1.0958 0.7404 -1.0111 27dop H34 3667 4.944 2.259 5.028 0.2801 0.0422 0.0536 27dop H35 3668 4.862 2.240 4.880 1.7040 1.7886 -1.0412 27dop H45 3669 4.651 2.200 5.004 1.6255 -2.3723 -1.0743 27dop H46 3670 4.707 2.298 5.143 -2.4734 -0.8640 -0.4737 27dop H47 3671 4.508 1.782 5.154 -1.8582 1.6963 -0.0410 27dop H48 3672 4.656 1.780 5.053 -0.1612 -1.2602 -0.2608 27dop H49 3673 4.429 1.696 4.952 -0.2666 0.2525 -3.5996 27dop O6 3674 4.551 1.814 4.824 0.5555 -0.0461 -0.1905 27dop C27 3675 4.616 1.707 4.767 -0.5212 -0.2153 0.4077 27dop O8 3676 4.621 1.610 4.832 -0.4184 0.4558 -0.0625 27dop C28 3677 4.685 1.733 4.639 -0.4857 0.2541 0.0322 27dop H52 3678 4.760 1.656 4.621 -0.4272 0.0738 0.9749 27dop H53 3679 4.730 1.832 4.651 0.4835 -0.4094 2.5172 27dop C29 3680 4.592 1.734 4.519 0.4773 0.1077 -0.4013 27dop H54 3681 4.551 1.835 4.514 -1.3137 -0.5456 0.1659 27dop H55 3682 4.509 1.665 4.531 -1.0707 1.7178 -1.3163 27dop C30 3683 4.667 1.700 4.392 -0.1214 0.0006 -0.0694 27dop H56 3684 4.703 1.598 4.405 0.8042 0.5156 1.7123 27dop H57 3685 4.754 1.765 4.386 -0.9453 1.1020 -0.6146 27dop C31 3686 4.584 1.716 4.262 -0.4311 -0.1753 -0.7205 27dop H58 3687 4.539 1.815 4.255 -0.0730 -0.0364 -1.1029 27dop H59 3688 4.507 1.640 4.274 -0.5832 0.1764 0.7613 27dop C32 3689 4.662 1.698 4.136 0.1764 -0.4941 -0.0331 27dop H60 3690 4.594 1.678 4.053 0.3116 -0.2303 -0.2093 27dop H61 3691 4.739 1.622 4.146 1.6153 0.9617 0.5138 27dop C33 3692 4.721 1.841 4.103 -0.0610 0.0897 -0.0217 27dop H62 3693 4.780 1.874 4.189 0.0081 0.1723 -0.1025 27dop H63 3694 4.646 1.920 4.111 2.0862 2.1920 0.6073 27dop C34 3695 4.802 1.853 3.972 -0.2892 0.4808 0.1771 27dop H64 3696 4.865 1.765 3.960 0.1762 0.7684 0.4661 27dop H65 3697 4.862 1.944 3.983 0.1566 0.3890 -1.2254 27dop C35 3698 4.715 1.860 3.849 0.2830 0.7966 -0.6355 27dop H66 3699 4.687 1.761 3.814 1.0514 0.4091 -0.1873 27dop C36 3700 4.689 1.965 3.769 0.6688 -0.0972 -0.5568 27dop H67 3701 4.632 1.957 3.676 -0.0021 -0.1619 -0.1445 27dop C37 3702 4.751 2.104 3.781 -0.0403 0.0887 -0.2013 27dop H68 3703 4.824 2.100 3.862 0.6225 -1.0358 -0.8368 27dop H69 3704 4.678 2.182 3.804 -0.9022 -0.8420 0.2915 27dop C38 3705 4.809 2.146 3.645 -0.6123 -0.5047 0.6151 27dop H70 3706 4.730 2.140 3.570 -0.0782 -0.2322 0.0175 27dop H71 3707 4.887 2.073 3.623 0.5391 0.9466 -0.3761 27dop C39 3708 4.876 2.290 3.639 -0.6196 0.5494 -0.7823 27dop H72 3709 4.956 2.299 3.713 -1.1511 -0.3585 -0.0881 27dop H73 3710 4.804 2.361 3.680 1.6196 1.8544 1.1772 27dop C40 3711 4.916 2.315 3.492 0.3009 0.1279 0.5052 27dop H74 3712 4.820 2.321 3.440 -0.3970 -0.0584 1.7272 27dop H75 3713 4.967 2.224 3.458 -1.3058 -0.9412 0.8038 27dop C41 3714 4.991 2.442 3.452 0.1867 -0.3345 -0.3374 27dop H76 3715 4.937 2.531 3.486 -1.4348 -1.1570 -0.6658 27dop H77 3716 4.994 2.445 3.343 1.3182 0.1513 -0.3026 27dop C42 3717 5.143 2.436 3.493 0.6244 -0.4457 0.0019 27dop H78 3718 5.146 2.433 3.602 -2.5728 1.6532 0.2843 27dop H79 3719 5.185 2.534 3.469 0.8817 -0.1521 1.5273 27dop C43 3720 5.238 2.331 3.431 -0.2909 0.3891 -0.2059 27dop H80 3721 5.215 2.310 3.326 -4.0803 -0.2970 0.6050 27dop H81 3722 5.226 2.234 3.479 1.2891 -0.4587 -1.4247 27dop C44 3723 5.384 2.371 3.453 -0.3116 -0.4274 -0.2679 27dop H82 3724 5.411 2.444 3.529 1.6212 -2.2112 0.8593 27dop H83 3725 5.419 2.418 3.360 -0.7901 -0.2625 -0.3668 27dop H84 3726 5.444 2.281 3.467 -1.3146 -1.0612 0.0304 28dop C18 3727 1.178 3.609 3.488 0.6254 -0.1906 -0.1833 28dop H31 3728 1.138 3.657 3.577 1.9414 1.6652 -0.5375 28dop H32 3729 1.176 3.674 3.400 1.0141 -0.5078 -0.4342 28dop H33 3730 1.285 3.602 3.508 0.7219 1.4056 -0.0556 28dop C17 3731 1.115 3.471 3.470 -0.3149 0.0914 -0.0026 28dop H29 3732 1.010 3.490 3.492 -0.3388 0.7318 -0.6655 28dop H30 3733 1.120 3.435 3.367 -2.2245 -1.4716 0.3833 28dop C16 3734 1.158 3.366 3.570 0.9696 -0.4258 0.8528 28dop H27 3735 1.260 3.335 3.547 0.1404 -2.2929 -0.6697 28dop H28 3736 1.136 3.397 3.672 -0.6316 -2.1435 1.1059 28dop C15 3737 1.072 3.243 3.534 0.2219 0.1702 0.4141 28dop H25 3738 0.964 3.253 3.548 0.3668 0.0654 1.8340 28dop H26 3739 1.090 3.219 3.429 2.1500 1.9420 0.2816 28dop C14 3740 1.117 3.114 3.613 0.5780 -1.1859 -0.1209 28dop H23 3741 1.225 3.110 3.631 0.8959 0.6690 -1.2674 28dop H24 3742 1.067 3.113 3.710 -1.3440 -1.9228 -1.0717 28dop C13 3743 1.075 2.981 3.551 0.6647 -0.2340 -0.6449 28dop H21 3744 0.970 2.967 3.522 0.1271 -0.7526 1.3858 28dop H22 3745 1.137 2.961 3.464 3.2650 2.1402 0.5263 28dop C12 3746 1.102 2.868 3.650 0.3176 -0.0383 0.3921 28dop H19 3747 1.200 2.887 3.695 1.4105 -1.0502 -1.4297 28dop H20 3748 1.020 2.861 3.722 0.8363 0.7925 1.0935 28dop C11 3749 1.113 2.731 3.587 -0.1649 0.3855 -0.2555 28dop H17 3750 1.183 2.734 3.503 -0.5130 1.3927 -0.5217 28dop H18 3751 1.146 2.655 3.658 0.0736 0.2544 -0.5032 28dop C10 3752 0.979 2.693 3.536 0.6559 -0.5512 -0.5032 28dop H16 3753 0.944 2.743 3.446 0.3476 -0.1177 -0.1436 28dop C9 3754 0.895 2.610 3.596 0.1308 -0.0206 0.4933 28dop H15 3755 0.795 2.605 3.554 -0.6593 -0.1966 2.3388 28dop C8 3756 0.917 2.525 3.717 0.2330 0.0517 0.4601 28dop H13 3757 0.977 2.436 3.695 1.3610 0.9608 -0.2302 28dop H14 3758 0.953 2.584 3.802 -0.6976 2.1044 -0.5186 28dop C7 3759 0.782 2.477 3.768 0.4585 -0.1444 -0.3327 28dop H11 3760 0.713 2.561 3.762 -0.3943 -0.8134 -0.1174 28dop H12 3761 0.739 2.404 3.699 -2.6255 -0.0142 1.2761 28dop C6 3762 0.781 2.410 3.906 0.4442 0.7610 0.1303 28dop H9 3763 0.843 2.320 3.906 -2.2503 -1.2366 -0.8206 28dop H10 3764 0.841 2.471 3.973 2.5997 -1.4586 0.3585 28dop C5 3765 0.637 2.378 3.958 -0.0076 -0.2611 -0.2844 28dop H7 3766 0.585 2.465 3.998 1.5418 0.4791 0.2060 28dop H8 3767 0.580 2.338 3.875 -1.9682 -1.3043 1.4724 28dop C4 3768 0.656 2.266 4.062 -0.0619 0.2935 -0.2007 28dop H5 3769 0.560 2.213 4.067 0.0825 0.0753 0.2427 28dop H6 3770 0.727 2.190 4.029 -1.5343 -2.4201 2.4149 28dop C3 3771 0.697 2.327 4.195 -0.2018 0.4600 -0.3440 28dop H3 3772 0.789 2.383 4.174 -0.3281 0.7669 -0.1035 28dop H4 3773 0.612 2.387 4.227 -0.7105 -0.1415 -0.5703 28dop C2 3774 0.747 2.221 4.300 0.2937 0.6033 -0.5295 28dop H1 3775 0.670 2.149 4.327 1.5694 -0.2080 1.1473 28dop H2 3776 0.836 2.173 4.259 -0.3112 0.0285 -1.2102 28dop C1 3777 0.796 2.282 4.431 -0.1139 0.2455 -0.7982 28dop O1 3778 0.859 2.386 4.424 0.3476 0.4563 -0.4911 28dop O7 3779 0.770 2.212 4.545 0.0771 0.1065 -0.2394 28dop C26 3780 0.832 2.249 4.672 -0.1496 -0.2943 0.0963 28dop H50 3781 0.851 2.356 4.683 -0.5769 -0.3228 1.2200 28dop H51 3782 0.772 2.198 4.747 -0.6779 -1.9734 -1.3776 28dop C25 3783 0.971 2.186 4.692 0.3799 -0.2326 0.2074 28dop C24 3784 1.022 2.172 4.838 -0.1984 0.0085 -0.4718 28dop O4 3785 0.999 2.295 4.919 0.4549 0.4691 0.1433 28dop P1 3786 1.013 2.285 5.084 0.3185 0.3917 0.2930 28dop O2 3787 0.879 2.273 5.143 0.6941 -0.1682 0.4117 28dop O3 3788 1.091 2.171 5.135 0.6897 1.0078 -0.0827 28dop O5 3789 1.077 2.420 5.117 -0.7359 -0.2642 -0.1481 28dop C23 3790 1.158 2.426 5.240 -0.4981 -0.0716 -0.0045 28dop C19 3791 1.187 2.574 5.282 -0.5763 -1.1399 -0.5007 28dop N1 3792 1.269 2.581 5.416 -0.2366 -0.0417 -0.1168 28dop C20 3793 1.195 2.505 5.518 -0.1281 -0.1308 0.1459 28dop H36 3794 1.259 2.504 5.607 0.2345 -2.3268 -0.0880 28dop H37 3795 1.188 2.401 5.487 -0.9534 -0.6514 1.9236 28dop H38 3796 1.099 2.546 5.551 -0.4607 0.3489 -1.3640 28dop C21 3797 1.275 2.722 5.464 -0.4392 0.1928 -0.7672 28dop H39 3798 1.351 2.724 5.542 1.0043 -0.1609 -2.0931 28dop H40 3799 1.176 2.747 5.502 -0.5811 -1.2106 -0.1490 28dop H41 3800 1.314 2.785 5.384 1.0111 0.0937 -0.1609 28dop C22 3801 1.403 2.516 5.410 -0.0036 -0.2745 0.3681 28dop H42 3802 1.387 2.410 5.425 -2.3832 0.0280 0.3107 28dop H43 3803 1.466 2.562 5.487 0.4305 1.3493 -0.8841 28dop H44 3804 1.443 2.548 5.313 -0.5417 -1.0668 -0.1295 28dop H34 3805 1.235 2.644 5.213 0.0038 1.2013 2.1236 28dop H35 3806 1.096 2.630 5.303 0.2399 1.0600 -2.3670 28dop H45 3807 1.101 2.381 5.322 -0.2095 -0.1791 0.1347 28dop H46 3808 1.247 2.369 5.215 -0.6962 -0.0993 -0.6769 28dop H47 3809 0.968 2.086 4.878 3.6537 -4.1015 -3.0837 28dop H48 3810 1.127 2.144 4.847 -0.6655 -1.5167 0.6397 28dop H49 3811 0.955 2.082 4.661 1.4268 0.1711 -1.8680 28dop O6 3812 1.074 2.242 4.607 0.6778 0.6173 -0.1116 28dop C27 3813 1.179 2.167 4.567 0.0426 0.1774 -0.1988 28dop O8 3814 1.202 2.060 4.613 0.2196 0.1683 0.5832 28dop C28 3815 1.248 2.234 4.455 -0.1690 0.4295 -0.1631 28dop H52 3816 1.278 2.334 4.487 -1.6854 0.7460 0.3326 28dop H53 3817 1.174 2.259 4.379 -0.4004 1.4160 0.3645 28dop C29 3818 1.371 2.153 4.399 -0.6762 -0.2126 -0.0508 28dop H54 3819 1.339 2.057 4.360 0.5944 0.1036 -2.0368 28dop H55 3820 1.442 2.136 4.480 -0.3470 -2.2844 -0.7312 28dop C30 3821 1.442 2.216 4.275 -0.0705 -0.2610 -0.2182 28dop H56 3822 1.479 2.317 4.299 -0.4377 0.0558 -0.9463 28dop H57 3823 1.361 2.222 4.202 -1.2168 -0.2224 1.0362 28dop C31 3824 1.556 2.128 4.212 0.6931 -0.4028 -0.1202 28dop H58 3825 1.522 2.028 4.182 2.2045 -1.4842 1.5531 28dop H59 3826 1.627 2.111 4.293 1.2572 0.5848 -0.4001 28dop C32 3827 1.632 2.197 4.095 -0.7198 0.3846 0.8633 28dop H60 3828 1.660 2.301 4.113 -0.3439 0.7893 -1.6232 28dop H61 3829 1.564 2.188 4.009 -1.7996 -0.0752 1.7371 28dop C33 3830 1.765 2.118 4.070 0.0261 -0.2126 0.6726 28dop H62 3831 1.823 2.112 4.162 1.5312 1.4982 -0.0875 28dop H63 3832 1.837 2.180 4.016 1.4576 0.3021 2.9979 28dop C34 3833 1.748 1.980 4.016 0.6875 0.6080 0.3459 28dop H64 3834 1.649 1.984 3.969 1.2218 1.9246 -0.7353 28dop H65 3835 1.736 1.901 4.090 -0.5791 -1.6339 -2.1102 28dop C35 3836 1.854 1.943 3.911 0.2383 -0.6855 -0.3294 28dop H66 3837 1.928 1.872 3.946 2.3317 2.0859 1.3173 28dop C36 3838 1.861 1.999 3.795 0.2244 0.8303 0.3965 28dop H67 3839 1.938 1.965 3.727 0.0108 0.1690 0.4811 28dop C37 3840 1.750 2.087 3.734 -0.4572 0.0383 0.3055 28dop H68 3841 1.802 2.168 3.682 1.8877 -1.8281 -0.4590 28dop H69 3842 1.684 2.125 3.811 -0.1395 -0.8616 1.0389 28dop C38 3843 1.667 2.012 3.625 -0.1088 0.7454 -0.3412 28dop H70 3844 1.731 1.950 3.563 0.9512 1.6497 -0.1758 28dop H71 3845 1.629 2.085 3.552 0.3894 -0.2449 -1.6180 28dop C39 3846 1.553 1.918 3.667 0.2503 -0.3060 -0.2451 28dop H72 3847 1.494 1.989 3.726 1.7431 -0.6924 1.8189 28dop H73 3848 1.595 1.849 3.740 2.0920 -0.2121 -1.1460 28dop C40 3849 1.478 1.854 3.554 0.3014 0.0508 0.1243 28dop H74 3850 1.546 1.788 3.498 -1.8626 0.3673 -3.1170 28dop H75 3851 1.464 1.931 3.478 4.8321 -0.4767 -1.5903 28dop C41 3852 1.353 1.776 3.598 0.8139 0.5227 -0.4593 28dop H76 3853 1.278 1.844 3.639 0.4632 0.1292 -0.4475 28dop H77 3854 1.377 1.695 3.667 0.1279 2.2956 2.0354 28dop C42 3855 1.297 1.729 3.456 -0.2882 -0.2638 0.2725 28dop H78 3856 1.373 1.661 3.417 -0.5663 -2.1864 2.8113 28dop H79 3857 1.286 1.809 3.383 -0.3348 0.3819 0.9696 28dop C43 3858 1.159 1.662 3.475 -0.6757 0.2770 -0.4575 28dop H80 3859 1.145 1.623 3.576 -0.1683 -0.6758 -0.7442 28dop H81 3860 1.155 1.574 3.411 0.4545 -0.1433 0.0366 28dop C44 3861 1.049 1.761 3.437 -0.5999 -0.1986 -0.4295 28dop H82 3862 1.051 1.845 3.507 -0.5909 -1.9941 1.8554 28dop H83 3863 0.950 1.715 3.448 0.3134 -2.8535 -2.1737 28dop H84 3864 1.069 1.784 3.332 -1.5784 1.9435 -0.1858 29dop C18 3865 1.365 3.497 3.902 0.2499 -0.2699 -0.2606 29dop H31 3866 1.405 3.519 4.001 -0.9395 4.0194 -0.5622 29dop H32 3867 1.256 3.488 3.904 0.2688 -0.7675 -0.9369 29dop H33 3868 1.399 3.572 3.831 -1.1544 0.4832 -0.1593 29dop C17 3869 1.416 3.361 3.848 0.6283 0.1802 0.1863 29dop H29 3870 1.397 3.352 3.741 -1.8502 1.9846 0.3992 29dop H30 3871 1.522 3.356 3.874 -0.0391 0.4134 3.3352 29dop C16 3872 1.342 3.242 3.919 -0.1191 0.4070 0.2050 29dop H27 3873 1.347 3.268 4.025 1.7543 0.8579 0.0401 29dop H28 3874 1.236 3.248 3.893 0.1549 2.3581 -0.6188 29dop C15 3875 1.410 3.112 3.885 -0.2810 0.2460 -0.1433 29dop H25 3876 1.435 3.109 3.779 0.9478 -0.0184 0.1427 29dop H26 3877 1.504 3.110 3.941 -1.9056 1.1615 2.8650 29dop C14 3878 1.322 2.999 3.933 -0.0085 0.4351 -0.4655 29dop H23 3879 1.304 3.016 4.040 1.9077 1.1431 -0.2286 29dop H24 3880 1.223 2.994 3.887 0.3391 -3.2727 -1.1472 29dop C13 3881 1.386 2.859 3.925 0.1387 0.1452 0.8428 29dop H21 3882 1.433 2.846 3.827 -0.1366 -0.1636 0.7474 29dop H22 3883 1.462 2.857 4.003 -0.7960 -0.4908 1.7716 29dop C12 3884 1.280 2.750 3.954 0.7353 -0.3754 0.4971 29dop H19 3885 1.256 2.770 4.059 1.7609 1.6679 0.3948 29dop H20 3886 1.193 2.768 3.889 1.7367 -1.4951 -1.2257 29dop C11 3887 1.333 2.604 3.942 -0.0614 -0.6549 0.7945 29dop H17 3888 1.358 2.585 3.837 2.8887 -1.2697 1.5117 29dop H18 3889 1.415 2.582 4.011 -0.0218 -0.4430 0.8147 29dop C10 3890 1.223 2.501 3.971 0.1697 -0.1162 -0.4336 29dop H16 3891 1.187 2.454 3.880 -1.3546 -2.0542 1.0580 29dop C9 3892 1.183 2.466 4.096 0.1466 -0.1041 0.0055 29dop H15 3893 1.105 2.392 4.111 0.8437 -0.4852 2.0463 29dop C8 3894 1.233 2.538 4.225 0.1251 0.2495 -0.0875 29dop H13 3895 1.275 2.470 4.300 1.8355 3.2155 1.8249 29dop H14 3896 1.323 2.593 4.197 0.9967 -0.1864 1.7424 29dop C7 3897 1.127 2.628 4.291 -0.2296 0.2626 0.1917 29dop H11 3898 1.071 2.685 4.216 0.1802 -0.0119 -0.3297 29dop H12 3899 1.067 2.562 4.354 2.9316 -2.8023 0.3049 29dop C6 3900 1.199 2.736 4.382 -0.1798 0.1249 -0.3161 29dop H9 3901 1.266 2.795 4.319 -1.1430 1.0108 -0.5319 29dop H10 3902 1.132 2.811 4.423 0.5617 0.0397 1.1039 29dop C5 3903 1.291 2.683 4.499 0.5256 -0.4207 0.5794 29dop H7 3904 1.351 2.605 4.452 -2.4182 -3.2325 1.1110 29dop H8 3905 1.362 2.760 4.529 2.0782 -1.3188 -0.6526 29dop C4 3906 1.214 2.636 4.624 0.2835 0.6301 0.0613 29dop H5 3907 1.154 2.720 4.659 -0.9859 0.0210 -0.5965 29dop H6 3908 1.141 2.558 4.604 1.3260 -0.8758 1.8907 29dop C3 3909 1.313 2.580 4.739 -0.2218 0.0899 -0.2923 29dop H3 3910 1.376 2.503 4.695 -2.7990 -1.0924 -2.1541 29dop H4 3911 1.378 2.666 4.758 -1.1104 0.5672 0.7362 29dop C2 3912 1.236 2.522 4.862 0.0235 0.9186 -0.4523 29dop H1 3913 1.173 2.596 4.912 -1.1408 -0.1645 -0.2606 29dop H2 3914 1.163 2.444 4.838 1.0234 -0.7750 1.7779 29dop C1 3915 1.337 2.461 4.953 -0.3185 1.1320 0.0432 29dop O1 3916 1.387 2.523 5.043 0.0483 -0.2677 0.6673 29dop O7 3917 1.368 2.334 4.915 0.0821 0.3293 0.0269 29dop C26 3918 1.473 2.280 4.983 -0.4871 -0.4855 -0.6740 29dop H50 3919 1.557 2.349 4.967 -0.4060 -0.0807 1.3053 29dop H51 3920 1.457 2.289 5.091 -0.8241 -2.0286 -0.5732 29dop C25 3921 1.502 2.133 4.940 0.5958 -0.5249 -0.0157 29dop C24 3922 1.603 2.071 5.043 -0.1692 0.3737 0.2835 29dop O4 3923 1.706 2.169 5.086 0.1494 -0.0235 0.2999 29dop P1 3924 1.812 2.106 5.180 -0.0763 -0.3263 0.0286 29dop O2 3925 1.849 2.206 5.282 -0.0245 -0.1918 0.2561 29dop O3 3926 1.771 1.981 5.245 -0.0073 0.2223 0.1581 29dop O5 3927 1.938 2.081 5.083 0.3219 -0.6130 -0.1924 29dop C23 3928 2.059 2.160 5.098 0.2596 -0.4661 0.0310 29dop C19 3929 2.168 2.056 5.138 -0.0864 0.3434 -0.4773 29dop N1 3930 2.300 2.137 5.160 -0.5132 0.2520 -0.2291 29dop C20 3931 2.302 2.218 5.287 0.2649 -0.1271 -0.0751 29dop H36 3932 2.223 2.290 5.269 -1.5298 -2.1774 -0.8943 29dop H37 3933 2.403 2.259 5.289 0.0042 0.5484 -0.5450 29dop H38 3934 2.291 2.148 5.370 -0.0045 -1.9841 -1.6050 29dop C21 3935 2.344 2.218 5.043 0.1000 0.1326 0.3879 29dop H39 3936 2.277 2.303 5.031 1.3180 1.3839 1.9033 29dop H40 3937 2.343 2.152 4.956 -0.5199 0.2792 0.2806 29dop H41 3938 2.443 2.255 5.072 0.4864 -0.5885 0.0007 29dop C22 3939 2.402 2.027 5.171 -0.3749 -0.4779 -0.6387 29dop H42 3940 2.497 2.067 5.206 -0.7498 -0.3855 0.3035 29dop H43 3941 2.407 1.968 5.080 0.9604 -0.8853 -0.3257 29dop H44 3942 2.379 1.966 5.259 0.4021 0.4851 0.2601 29dop H34 3943 2.152 2.013 5.237 0.0793 1.9617 0.2766 29dop H35 3944 2.185 1.979 5.062 0.7424 -1.6187 1.5693 29dop H45 3945 2.077 2.196 4.996 2.9292 1.5150 1.0765 29dop H46 3946 2.041 2.248 5.160 -2.3410 1.0520 -2.6252 29dop H47 3947 1.559 2.034 5.136 0.9785 -0.4662 0.5212 29dop H48 3948 1.644 1.977 5.005 0.9834 0.7859 0.4373 29dop H49 3949 1.410 2.074 4.940 2.2472 -3.2913 0.6995 29dop O6 3950 1.567 2.132 4.808 0.4162 -0.0639 -0.2186 29dop C27 3951 1.567 2.017 4.745 0.4324 1.2665 0.4733 29dop O8 3952 1.494 1.925 4.778 -0.1411 0.5686 0.2320 29dop C28 3953 1.675 2.008 4.639 -0.1830 -0.1912 -1.0445 29dop H52 3954 1.755 1.969 4.701 -0.4990 -2.0586 -1.7519 29dop H53 3955 1.709 2.104 4.598 -1.4387 -0.1960 -2.1827 29dop C29 3956 1.640 1.910 4.522 0.9311 -0.2402 0.5484 29dop H54 3957 1.584 1.956 4.439 -0.0124 -1.0917 0.7002 29dop H55 3958 1.583 1.823 4.555 -2.4078 1.7058 0.3476 29dop C30 3959 1.767 1.849 4.458 -0.7262 -0.9171 -0.3192 29dop H56 3960 1.836 1.820 4.537 0.1997 -0.8005 -1.0645 29dop H57 3961 1.817 1.931 4.405 -0.9344 -1.3465 -1.2102 29dop C31 3962 1.727 1.740 4.360 -0.9246 0.1073 1.2879 29dop H58 3963 1.664 1.777 4.278 1.1972 -3.2432 -2.2192 29dop H59 3964 1.667 1.654 4.388 -0.7958 -0.8482 -1.1427 29dop C32 3965 1.863 1.685 4.304 0.3446 0.2749 0.2310 29dop H60 3966 1.924 1.645 4.385 1.2242 0.7182 -0.2017 29dop H61 3967 1.912 1.770 4.255 -1.8861 0.8938 -1.0927 29dop C33 3968 1.847 1.576 4.195 0.0761 -0.3057 -0.2360 29dop H62 3969 1.784 1.613 4.115 0.1376 -1.4717 -0.8502 29dop H63 3970 1.799 1.485 4.232 2.3416 -1.4827 0.0458 29dop C34 3971 1.980 1.533 4.129 -0.3108 -0.3456 0.0291 29dop H64 3972 2.051 1.616 4.123 -0.5118 -0.1088 0.8237 29dop H65 3973 1.956 1.499 4.029 1.2697 -0.1715 -0.4418 29dop C35 3974 2.054 1.421 4.208 0.1699 0.4374 0.1071 29dop H66 3975 2.115 1.463 4.288 -2.2753 1.4858 1.5135 29dop C36 3976 2.049 1.289 4.188 0.5904 0.8886 0.5181 29dop H67 3977 2.100 1.224 4.258 -0.5146 0.2477 0.7601 29dop C37 3978 1.968 1.218 4.079 0.2021 -0.3696 -0.4921 29dop H68 3979 1.864 1.241 4.102 1.1955 0.9952 3.5281 29dop H69 3980 1.958 1.112 4.106 0.3244 -0.2479 0.0598 29dop C38 3981 2.011 1.240 3.933 -0.0221 0.1690 -0.0918 29dop H70 3982 1.970 1.336 3.903 0.2978 0.2217 -0.3657 29dop H71 3983 1.960 1.168 3.869 -0.0916 -1.5302 1.7734 29dop C39 3984 2.160 1.239 3.897 0.4004 0.1844 0.0932 29dop H72 3985 2.208 1.327 3.940 1.7164 0.5896 -2.0466 29dop H73 3986 2.172 1.239 3.788 2.0980 -2.5024 0.1861 29dop C40 3987 2.230 1.110 3.952 -0.2543 0.3929 0.4880 29dop H74 3988 2.165 1.029 3.917 -0.4259 1.0458 -0.7533 29dop H75 3989 2.232 1.122 4.061 1.9453 3.7900 0.2043 29dop C41 3990 2.373 1.090 3.901 0.1187 -0.3024 0.4238 29dop H76 3991 2.426 1.026 3.973 -2.0297 0.7467 3.1314 29dop H77 3992 2.422 1.187 3.912 0.9128 -0.5600 -0.6146 29dop C42 3993 2.387 1.029 3.761 -0.2843 -0.5593 -0.4451 29dop H78 3994 2.317 1.080 3.694 0.0397 -0.2477 -0.5450 29dop H79 3995 2.365 0.923 3.770 1.4342 -0.8124 1.6589 29dop C43 3996 2.532 1.051 3.721 -0.0721 -0.4158 -0.0207 29dop H80 3997 2.592 1.012 3.803 1.0267 3.0124 0.9806 29dop H81 3998 2.559 1.156 3.716 -0.6695 -0.1851 1.3040 29dop C44 3999 2.573 0.992 3.588 -0.9285 0.7102 -1.1045 29dop H82 4000 2.506 1.029 3.511 -1.8719 0.2894 -0.5062 29dop H83 4001 2.555 0.884 3.591 -1.0757 0.7032 3.0074 29dop H84 4002 2.679 1.011 3.571 0.0666 -1.6166 1.6019 30dop C18 4003 2.482 1.266 4.360 0.4486 0.0690 -0.2570 30dop H31 4004 2.441 1.347 4.421 -0.8860 -1.0331 0.3784 30dop H32 4005 2.550 1.216 4.429 1.0786 -0.1411 -1.0190 30dop H33 4006 2.400 1.208 4.318 0.9315 0.1977 -1.4286 30dop C17 4007 2.568 1.336 4.252 -0.4332 0.5334 1.3692 30dop H29 4008 2.627 1.421 4.286 2.0740 -0.6402 0.1688 30dop H30 4009 2.646 1.270 4.215 -0.2879 0.9781 0.8602 30dop C16 4010 2.480 1.383 4.131 0.4061 -0.5481 0.4971 30dop H27 4011 2.544 1.431 4.056 0.5829 -0.2118 0.8631 30dop H28 4012 2.423 1.297 4.094 -1.3463 0.0325 1.7085 30dop C15 4013 2.369 1.483 4.181 -0.7071 0.0072 0.0451 30dop H25 4014 2.292 1.503 4.106 -1.3939 2.4766 1.3270 30dop H26 4015 2.314 1.439 4.264 -0.9369 0.4054 0.1044 30dop C14 4016 2.425 1.615 4.238 0.5207 -0.5472 0.0477 30dop H23 4017 2.486 1.599 4.327 0.5909 0.8057 0.2608 30dop H24 4018 2.488 1.663 4.163 -1.1301 0.2652 -0.8910 30dop C13 4019 2.308 1.709 4.271 -0.9965 0.2857 0.3505 30dop H21 4020 2.249 1.730 4.181 -1.6271 0.1337 0.7210 30dop H22 4021 2.251 1.660 4.350 -0.2420 -2.0053 -0.4325 30dop C12 4022 2.356 1.848 4.313 -0.4147 -0.4337 -0.1667 30dop H19 4023 2.420 1.858 4.401 0.8124 -0.9838 -0.9603 30dop H20 4024 2.413 1.894 4.231 -0.1942 -2.2014 -1.0431 30dop C11 4025 2.239 1.940 4.329 0.2238 0.0180 -0.4635 30dop H17 4026 2.191 1.980 4.239 -2.0033 -0.6283 0.3603 30dop H18 4027 2.158 1.889 4.382 0.9563 -2.3137 -1.4570 30dop C10 4028 2.285 2.054 4.412 -0.7607 -0.4699 0.1817 30dop H16 4029 2.370 2.104 4.367 -0.0800 -1.7390 0.0060 30dop C9 4030 2.274 2.070 4.546 -0.0036 0.1757 -1.0371 30dop H15 4031 2.319 2.156 4.595 0.3928 -0.0325 -1.0278 30dop C8 4032 2.182 2.007 4.644 0.2759 -0.6213 0.1678 30dop H13 4033 2.163 1.904 4.611 -1.0694 -0.3250 -0.0465 30dop H14 4034 2.228 2.014 4.742 -0.4774 1.4296 0.4148 30dop C7 4035 2.049 2.092 4.644 -0.2604 0.3557 0.6974 30dop H11 4036 2.009 2.091 4.543 0.4067 -1.7664 0.3972 30dop H12 4037 1.974 2.033 4.697 -1.2880 -0.7414 -1.8551 30dop C6 4038 2.064 2.238 4.688 0.7514 0.5082 0.2973 30dop H9 4039 2.141 2.255 4.764 2.1635 0.1575 -1.0045 30dop H10 4040 2.084 2.294 4.596 -0.6177 -0.3235 -0.5383 30dop C5 4041 1.934 2.289 4.751 -0.0201 0.1253 0.3240 30dop H7 4042 1.847 2.283 4.684 -1.6350 0.7431 2.2740 30dop H8 4043 1.913 2.227 4.838 0.8026 -0.8485 -0.1533 30dop C4 4044 1.953 2.432 4.804 0.4478 -0.0781 -0.4468 30dop H5 4045 2.031 2.430 4.880 2.5523 0.9385 -2.4605 30dop H6 4046 1.980 2.500 4.723 2.2107 -1.5754 -1.1687 30dop C3 4047 1.832 2.487 4.874 0.4863 -0.7799 -0.0858 30dop H3 4048 1.744 2.464 4.814 0.8937 -0.2794 -0.9029 30dop H4 4049 1.822 2.439 4.971 0.0035 -2.9805 -1.1573 30dop C2 4050 1.828 2.640 4.891 0.1634 -0.1067 -0.1547 30dop H1 4051 1.816 2.683 4.792 -0.8729 -1.3126 -0.5784 30dop H2 4052 1.734 2.666 4.940 0.5040 0.8255 0.0248 30dop C1 4053 1.936 2.703 4.972 0.1289 -0.2942 0.7129 30dop O1 4054 2.032 2.639 5.010 0.2129 0.0430 -0.1793 30dop O7 4055 1.912 2.830 4.985 0.9457 -0.3145 -0.0942 30dop C26 4056 2.018 2.920 5.024 0.4767 -0.0024 0.4942 30dop H50 4057 2.051 2.880 5.120 -1.5917 0.3828 1.4036 30dop H51 4058 2.099 2.923 4.950 0.0465 1.3428 0.0577 30dop C25 4059 1.947 3.056 5.048 0.2782 -0.1256 -0.0002 30dop C24 4060 1.832 3.046 5.150 0.5340 0.6801 -0.0145 30dop O4 4061 1.811 3.173 5.212 -0.4639 0.2880 0.5541 30dop P1 4062 1.729 3.185 5.351 -0.0646 0.3384 -0.0870 30dop O2 4063 1.656 3.058 5.383 -0.1694 0.2235 0.1767 30dop O3 4064 1.820 3.219 5.465 -0.0166 0.2112 -0.1571 30dop O5 4065 1.651 3.316 5.327 0.3609 0.1259 -0.3192 30dop C23 4066 1.522 3.316 5.261 -0.6484 0.0474 -0.0789 30dop C19 4067 1.462 3.458 5.290 -0.6080 -0.3208 0.1512 30dop N1 4068 1.397 3.476 5.430 0.0504 -1.1358 1.0216 30dop C20 4069 1.295 3.371 5.463 0.2162 -0.1404 -0.0219 30dop H36 4070 1.206 3.415 5.508 -0.7799 -0.5454 -1.5230 30dop H37 4071 1.350 3.302 5.527 0.7061 0.5802 0.3483 30dop H38 4072 1.266 3.319 5.371 1.4796 0.9458 -1.0777 30dop C21 4073 1.339 3.610 5.420 -0.1382 -0.1211 0.0625 30dop H39 4074 1.287 3.637 5.512 -1.7781 -0.7318 -0.6413 30dop H40 4075 1.261 3.603 5.344 -0.0743 -0.8581 0.0556 30dop H41 4076 1.412 3.686 5.393 0.6112 -0.5413 0.8783 30dop C22 4077 1.500 3.461 5.540 0.1090 -0.2309 0.6340 30dop H42 4078 1.592 3.515 5.516 -0.8784 0.5596 -1.5857 30dop H43 4079 1.529 3.357 5.554 0.1230 -0.1726 1.0641 30dop H44 4080 1.445 3.502 5.625 -1.0522 1.3732 -0.8149 30dop H34 4081 1.537 3.536 5.280 1.0099 -2.0300 -1.8222 30dop H35 4082 1.385 3.481 5.217 0.1005 -0.7353 -0.7424 30dop H45 4083 1.542 3.294 5.156 -1.8837 0.5475 -0.4394 30dop H46 4084 1.452 3.240 5.295 -1.4182 1.4623 1.7071 30dop H47 4085 1.742 3.007 5.101 0.8177 -1.2877 0.9193 30dop H48 4086 1.864 2.981 5.232 -1.9446 0.3939 0.8092 30dop H49 4087 2.022 3.115 5.100 -0.1256 -1.1662 1.8430 30dop O6 4088 1.909 3.116 4.917 -0.4345 -0.0138 -0.1428 30dop C27 4089 2.003 3.166 4.831 0.0391 0.5726 -0.6790 30dop O8 4090 2.120 3.184 4.866 0.6288 0.0306 -0.7045 30dop C28 4091 1.952 3.195 4.689 0.2109 0.2048 0.3297 30dop H52 4092 1.970 3.298 4.658 1.2960 0.0585 0.4330 30dop H53 4093 1.845 3.187 4.674 -0.1537 3.8363 0.1032 30dop C29 4094 2.027 3.104 4.589 -0.1014 0.0280 -0.2856 30dop H54 4095 2.129 3.142 4.586 0.4097 -1.2050 0.4880 30dop H55 4096 1.989 3.109 4.487 2.3150 -0.0662 -1.2352 30dop C30 4097 2.045 2.954 4.629 0.2280 0.4008 0.7191 30dop H56 4098 1.947 2.906 4.641 0.3610 -0.0556 0.0494 30dop H57 4099 2.104 2.959 4.720 0.8056 2.1481 0.2823 30dop C31 4100 2.129 2.884 4.514 -0.3438 -0.5412 0.4063 30dop H58 4101 2.226 2.932 4.500 0.4739 -2.2202 0.0427 30dop H59 4102 2.068 2.906 4.426 0.8837 -0.5720 -0.4673 30dop C32 4103 2.136 2.734 4.540 -0.4715 -0.6664 0.0231 30dop H60 4104 2.049 2.678 4.506 -1.2031 -0.1569 1.0152 30dop H61 4105 2.151 2.722 4.647 0.4996 0.9323 0.1073 30dop C33 4106 2.261 2.675 4.476 -0.1476 -0.0280 -0.1605 30dop H62 4107 2.346 2.743 4.486 -0.5169 0.4023 0.1156 30dop H63 4108 2.237 2.668 4.370 -1.6196 -3.0596 0.2639 30dop C34 4109 2.290 2.544 4.545 0.1473 0.1041 0.1638 30dop H64 4110 2.193 2.495 4.557 -0.0885 0.8175 1.2596 30dop H65 4111 2.329 2.547 4.646 -2.0914 -0.6067 1.1082 30dop C35 4112 2.368 2.446 4.463 -0.8072 -0.4559 -0.9801 30dop H66 4113 2.474 2.448 4.486 -0.5894 -1.0786 -1.8587 30dop C36 4114 2.319 2.371 4.364 -0.4561 0.4489 0.2754 30dop H67 4115 2.385 2.312 4.300 -1.1038 2.3191 -2.2776 30dop C37 4116 2.180 2.359 4.318 -0.4373 0.8013 -0.1543 30dop H68 4117 2.098 2.415 4.363 -0.0237 2.2603 -1.1678 30dop H69 4118 2.157 2.252 4.315 1.1786 0.3202 2.0928 30dop C38 4119 2.167 2.414 4.173 0.2493 -0.1578 0.5322 30dop H70 4120 2.205 2.516 4.178 2.0832 -0.6955 -1.4298 30dop H71 4121 2.062 2.425 4.143 0.2937 -0.6410 0.1879 30dop C39 4122 2.239 2.346 4.057 0.6880 -0.2580 -0.0081 30dop H72 4123 2.346 2.362 4.066 0.2487 2.4812 1.5271 30dop H73 4124 2.189 2.390 3.970 1.0052 -0.5739 -0.3496 30dop C40 4125 2.216 2.190 4.053 -0.1087 -0.2661 0.4048 30dop H74 4126 2.115 2.156 4.077 -0.3282 -1.0077 -1.4052 30dop H75 4127 2.287 2.150 4.125 0.7452 0.4483 -0.0241 30dop C41 4128 2.253 2.125 3.916 -0.3843 -0.3340 0.1087 30dop H76 4129 2.345 2.169 3.876 -1.2748 -0.6859 -2.5156 30dop H77 4130 2.172 2.166 3.855 1.3874 2.7882 -0.3170 30dop C42 4131 2.236 1.967 3.911 -0.4086 -0.9631 -0.5239 30dop H78 4132 2.136 1.938 3.944 -0.8473 0.3834 -0.5951 30dop H79 4133 2.312 1.925 3.977 -1.0792 0.1435 1.0196 30dop C43 4134 2.273 1.934 3.768 0.5165 1.1198 0.3109 30dop H80 4135 2.337 2.007 3.717 0.3645 2.4213 1.8897 30dop H81 4136 2.181 1.930 3.710 0.3703 -0.4445 0.6168 30dop C44 4137 2.345 1.799 3.745 0.2462 0.4368 0.1018 30dop H82 4138 2.304 1.715 3.800 -1.1009 -0.7768 -2.5920 30dop H83 4139 2.453 1.806 3.758 0.2853 1.1253 -0.5560 30dop H84 4140 2.337 1.762 3.643 -0.5203 -0.5501 0.5119 31dop C18 4141 2.048 3.908 3.656 0.3411 -0.1595 -0.2189 31dop H31 4142 2.140 3.898 3.714 0.9252 -2.9490 -1.4566 31dop H32 4143 1.970 3.915 3.732 -0.6437 0.9047 -1.2980 31dop H33 4144 2.059 4.005 3.606 -1.1356 -0.0005 -0.2707 31dop C17 4145 2.033 3.783 3.576 -0.3270 -0.4307 -1.0141 31dop H29 4146 2.032 3.695 3.640 0.4005 1.2404 1.4840 31dop H30 4147 1.942 3.787 3.517 -1.9925 -0.7490 1.3881 31dop C16 4148 2.141 3.769 3.470 -0.3127 -0.1823 -0.5571 31dop H27 4149 2.123 3.685 3.403 -2.1851 1.2927 -2.0087 31dop H28 4150 2.139 3.858 3.407 -0.6404 0.8948 0.9059 31dop C15 4151 2.280 3.772 3.520 0.5519 -0.1627 0.4476 31dop H25 4152 2.343 3.749 3.433 -0.5275 1.7174 -0.9198 31dop H26 4153 2.305 3.871 3.558 -0.4929 0.2867 0.0124 31dop C14 4154 2.317 3.671 3.635 -0.0498 -0.1639 0.3005 31dop H23 4155 2.249 3.671 3.720 2.3522 2.1683 2.3741 31dop H24 4156 2.328 3.568 3.599 2.4433 0.4810 -0.9909 31dop C13 4157 2.450 3.718 3.702 0.7215 0.1646 0.2698 31dop H21 4158 2.532 3.717 3.630 2.6325 -0.5602 2.3328 31dop H22 4159 2.436 3.822 3.731 0.6560 0.8302 -1.9580 31dop C12 4160 2.484 3.626 3.822 0.1698 -0.1094 0.5002 31dop H19 4161 2.395 3.617 3.883 0.4421 2.3593 1.4100 31dop H20 4162 2.518 3.532 3.778 -0.8398 -0.0741 -0.3841 31dop C11 4163 2.604 3.697 3.897 -0.7204 -0.5025 -0.8399 31dop H17 4164 2.584 3.804 3.899 0.6120 -0.2203 -1.5293 31dop H18 4165 2.600 3.662 4.000 0.2986 1.7961 0.0468 31dop C10 4166 2.742 3.657 3.842 0.3040 0.1850 -0.3142 31dop H16 4167 2.780 3.715 3.758 0.3819 -0.1606 -0.5182 31dop C9 4168 2.814 3.555 3.884 -0.7223 -0.3707 0.5815 31dop H15 4169 2.910 3.533 3.837 -0.7470 2.4385 -1.0628 31dop C8 4170 2.780 3.453 3.993 0.0837 -0.1123 0.3245 31dop H13 4171 2.679 3.463 4.032 -0.4401 -0.6434 -0.8476 31dop H14 4172 2.794 3.351 3.958 1.1156 0.3319 -0.6335 31dop C7 4173 2.869 3.464 4.118 -0.3195 0.1553 -0.7789 31dop H11 4174 2.973 3.443 4.091 -0.3912 2.3861 -3.2327 31dop H12 4175 2.868 3.571 4.141 -1.0633 0.2396 -1.1771 31dop C6 4176 2.807 3.395 4.250 0.0334 -0.0862 -0.9668 31dop H9 4177 2.705 3.425 4.271 -1.0188 -3.3658 -0.7243 31dop H10 4178 2.793 3.286 4.246 0.1794 -0.1757 0.4592 31dop C5 4179 2.905 3.421 4.374 0.3873 -0.3080 -0.6573 31dop H7 4180 3.011 3.407 4.351 0.0989 1.0091 -3.1559 31dop H8 4181 2.896 3.519 4.421 0.7296 -1.5779 2.2693 31dop C4 4182 2.856 3.333 4.493 -0.1268 -0.2234 1.2560 31dop H5 4183 2.747 3.341 4.491 -0.0316 1.8985 1.6906 31dop H6 4184 2.882 3.229 4.473 -1.4229 -0.4029 0.3774 31dop C3 4185 2.897 3.379 4.637 -0.0536 0.2823 0.8094 31dop H3 4186 2.861 3.482 4.646 0.5442 0.7949 -1.8051 31dop H4 4187 2.847 3.316 4.710 1.1214 -1.5142 0.1216 31dop C2 4188 3.049 3.371 4.651 1.0201 0.3878 -0.6216 31dop H1 4189 3.091 3.276 4.617 -0.5188 -0.5581 0.0095 31dop H2 4190 3.094 3.446 4.585 1.8085 -0.1909 -0.7610 31dop C1 4191 3.088 3.392 4.790 0.4175 -0.4424 -0.1335 31dop O1 4192 3.105 3.502 4.837 0.1261 0.3588 -0.2377 31dop O7 4193 3.122 3.274 4.853 -0.2515 0.3687 -0.4528 31dop C26 4194 3.161 3.285 4.993 -0.0458 0.5466 -0.3412 31dop H50 4195 3.253 3.344 5.001 1.3713 -1.5091 -0.4878 31dop H51 4196 3.083 3.343 5.043 1.0607 3.3532 -1.6880 31dop C25 4197 3.184 3.155 5.073 -0.6219 -0.1010 -0.0091 31dop C24 4198 3.247 3.178 5.211 -0.2421 -0.2016 -0.0536 31dop O4 4199 3.144 3.233 5.291 0.7052 -0.0218 -0.3657 31dop P1 4200 3.145 3.222 5.447 -0.0625 0.0274 -0.2091 31dop O2 4201 3.074 3.108 5.493 0.2689 0.0062 -0.3574 31dop O3 4202 3.283 3.225 5.497 0.4529 0.4848 0.1767 31dop O5 4203 3.072 3.365 5.483 -0.2245 -0.2385 -0.4556 31dop C23 4204 2.943 3.392 5.435 -0.7545 0.3004 0.4201 31dop C19 4205 2.920 3.542 5.427 -0.0273 -0.3252 0.2587 31dop N1 4206 2.999 3.617 5.319 -0.0447 0.5006 -0.0534 31dop C20 4207 2.950 3.758 5.327 0.0556 0.6150 0.8068 31dop H36 4208 2.983 3.806 5.419 0.4337 2.3477 -0.1893 31dop H37 4209 2.843 3.770 5.314 -0.0091 1.7529 2.1491 31dop H38 4210 2.996 3.815 5.246 -1.5293 -0.9116 -1.2863 31dop C21 4211 2.984 3.563 5.175 -0.1400 -0.3123 -0.1786 31dop H39 4212 3.031 3.639 5.112 0.1799 0.2890 0.7594 31dop H40 4213 2.882 3.544 5.141 0.1843 -1.9996 -0.2961 31dop H41 4214 3.039 3.470 5.171 -0.9420 -0.8481 0.8483 31dop C22 4215 3.145 3.620 5.354 0.4783 0.1847 -0.1295 31dop H42 4216 3.192 3.703 5.302 -0.3222 2.0685 1.9958 31dop H43 4217 3.195 3.524 5.335 2.4838 1.3741 -1.2183 31dop H44 4218 3.145 3.636 5.462 -1.2113 0.1430 -0.1037 31dop H34 4219 2.812 3.557 5.417 -0.1620 -1.0291 0.5889 31dop H35 4220 2.934 3.586 5.525 3.3802 -0.3432 -0.1047 31dop H45 4221 2.932 3.344 5.337 2.0294 -2.5653 1.3535 31dop H46 4222 2.874 3.351 5.509 0.3703 -0.8171 0.8872 31dop H47 4223 3.280 3.080 5.246 -4.2346 -1.4985 0.6483 31dop H48 4224 3.335 3.243 5.214 -0.7421 0.4721 0.3107 31dop H49 4225 3.081 3.122 5.087 -1.1843 0.5701 -2.1245 31dop O6 4226 3.263 3.065 4.996 0.0204 0.4158 0.3471 31dop C27 4227 3.381 3.090 4.945 -0.3765 -0.2060 0.3068 31dop O8 4228 3.435 3.195 4.923 0.0420 0.5630 -0.2923 31dop C28 4229 3.447 2.958 4.899 -0.2363 -0.7373 -0.2639 31dop H52 4230 3.400 2.872 4.947 -0.2813 -0.4586 0.2015 31dop H53 4231 3.546 2.954 4.944 -0.3752 -1.9552 -0.0415 31dop C29 4232 3.457 2.947 4.750 0.3564 0.4846 0.2389 31dop H54 4233 3.506 3.034 4.705 -0.4891 1.5911 1.3852 31dop H55 4234 3.359 2.936 4.703 1.1505 -1.9041 -1.0447 31dop C30 4235 3.518 2.810 4.711 -0.4909 1.2041 0.8342 31dop H56 4236 3.447 2.728 4.721 1.0186 -0.6679 -2.1398 31dop H57 4237 3.602 2.793 4.779 0.7738 -0.5510 -1.0095 31dop C31 4238 3.583 2.814 4.567 0.0483 0.0427 0.3171 31dop H58 4239 3.653 2.897 4.554 -1.2034 1.2112 0.7582 31dop H59 4240 3.509 2.838 4.491 -0.8283 -1.6769 0.5801 31dop C32 4241 3.643 2.677 4.521 0.3805 -0.5068 0.3018 31dop H60 4242 3.571 2.595 4.529 -0.9011 0.4519 -0.9153 31dop H61 4243 3.735 2.653 4.573 1.6180 -2.0006 -2.3794 31dop C33 4244 3.695 2.681 4.381 -0.3445 0.2879 0.0465 31dop H62 4245 3.763 2.766 4.378 0.6642 -0.4603 0.8547 31dop H63 4246 3.620 2.702 4.304 -0.6173 2.0121 0.7269 31dop C34 4247 3.768 2.554 4.331 -0.3335 0.3326 -0.1416 31dop H64 4248 3.829 2.506 4.408 -0.3932 -1.5677 -1.2093 31dop H65 4249 3.832 2.597 4.254 1.5519 -2.2070 -0.1435 31dop C35 4250 3.666 2.453 4.274 0.1389 -0.1274 0.3548 31dop H66 4251 3.567 2.448 4.318 1.0749 3.2933 3.3739 31dop C36 4252 3.686 2.381 4.165 -0.4324 0.0831 0.1118 31dop H67 4253 3.611 2.309 4.132 0.1882 -0.9127 0.8371 31dop C37 4254 3.807 2.398 4.076 -0.2800 -1.1151 -1.2558 31dop H68 4255 3.830 2.299 4.036 -1.0000 -2.0012 0.4292 31dop H69 4256 3.903 2.430 4.117 -1.7762 -0.0188 1.7202 31dop C38 4257 3.771 2.496 3.963 0.3535 -0.6204 0.2906 31dop H70 4258 3.729 2.591 3.998 -0.3359 -1.4892 1.9653 31dop H71 4259 3.685 2.460 3.906 -0.7668 2.6549 -0.3046 31dop C39 4260 3.889 2.522 3.866 -0.9922 0.0514 -0.5717 31dop H72 4261 3.930 2.431 3.822 1.1622 1.1305 -0.9240 31dop H73 4262 3.966 2.573 3.923 -0.7199 1.6009 -2.2484 31dop C40 4263 3.837 2.610 3.751 0.5149 0.6642 -0.4424 31dop H74 4264 3.831 2.716 3.779 0.5540 0.8057 -0.9539 31dop H75 4265 3.746 2.558 3.723 0.4424 0.1546 0.7161 31dop C41 4266 3.930 2.618 3.626 -0.1931 0.5534 0.1248 31dop H76 4267 3.932 2.529 3.563 -0.0262 1.7433 -1.6316 31dop H77 4268 4.031 2.635 3.666 -0.5121 1.2463 0.6505 31dop C42 4269 3.905 2.720 3.520 0.6467 -0.4107 -0.3053 31dop H78 4270 3.903 2.821 3.562 -2.5955 -0.2427 -0.6164 31dop H79 4271 3.808 2.700 3.475 1.2494 -1.0920 -1.3356 31dop C43 4272 4.016 2.717 3.409 0.1881 -0.7554 0.2977 31dop H80 4273 4.046 2.613 3.394 1.6339 -0.3599 0.2850 31dop H81 4274 4.101 2.768 3.454 1.3893 -0.6771 -1.9132 31dop C44 4275 3.969 2.793 3.280 0.1981 0.5207 -0.5370 31dop H82 4276 3.871 2.750 3.255 1.0395 -0.8577 -1.6091 31dop H83 4277 4.029 2.778 3.191 -0.9472 0.3016 -1.2956 31dop H84 4278 3.962 2.898 3.310 -4.1631 -0.2676 2.3234 32dop C18 4279 3.906 2.723 4.827 0.0187 0.4724 -0.3028 32dop H31 4280 3.957 2.787 4.755 1.6397 0.8022 1.0841 32dop H32 4281 3.919 2.772 4.924 -1.6186 0.0255 0.1712 32dop H33 4282 3.799 2.724 4.803 -0.2511 2.3849 0.7501 32dop C17 4283 3.958 2.581 4.821 -0.4076 -0.5893 0.1526 32dop H29 4284 3.933 2.525 4.911 -3.5392 2.0430 1.0951 32dop H30 4285 3.919 2.539 4.729 -0.0004 1.5858 -1.0881 32dop C16 4286 4.112 2.592 4.811 -0.3901 0.4880 0.4437 32dop H27 4287 4.133 2.650 4.721 0.9587 -2.1695 -1.0777 32dop H28 4288 4.161 2.628 4.902 1.0314 -0.6374 0.1709 32dop C15 4289 4.176 2.456 4.771 0.0525 0.2471 -0.2587 32dop H25 4290 4.141 2.387 4.848 -0.5391 0.0190 -0.7210 32dop H26 4291 4.134 2.429 4.674 1.4656 -0.3713 -0.7093 32dop C14 4292 4.326 2.459 4.758 -0.2000 -0.0980 -0.4039 32dop H23 4293 4.370 2.545 4.707 -0.4914 0.2201 -0.1225 32dop H24 4294 4.350 2.479 4.863 0.3803 -0.8918 -0.3769 32dop C13 4295 4.398 2.318 4.729 -0.3350 -0.2847 -0.3216 32dop H21 4296 4.481 2.297 4.797 -3.1269 -2.6193 2.7137 32dop H22 4297 4.324 2.242 4.755 0.3107 -0.6846 0.3955 32dop C12 4298 4.435 2.291 4.587 0.2952 -0.6365 0.5171 32dop H19 4299 4.351 2.298 4.519 0.3226 -0.2096 0.5295 32dop H20 4300 4.520 2.354 4.560 -0.2573 -0.4227 -0.7970 32dop C11 4301 4.477 2.142 4.574 0.2351 -0.2841 -0.8955 32dop H17 4302 4.396 2.071 4.590 -0.7231 1.3990 3.0465 32dop H18 4303 4.503 2.128 4.469 -0.7987 -0.6175 -1.1106 32dop C10 4304 4.598 2.114 4.661 -0.3197 -0.4958 0.3986 32dop H16 4305 4.572 2.098 4.765 0.6571 -1.3731 0.5260 32dop C9 4306 4.726 2.122 4.638 0.1788 -0.2683 0.4101 32dop H15 4307 4.797 2.111 4.720 -0.1547 -2.5952 0.4451 32dop C8 4308 4.785 2.146 4.501 0.4230 1.1209 0.5908 32dop H13 4309 4.890 2.116 4.504 1.0495 2.4661 -2.9035 32dop H14 4310 4.735 2.084 4.427 1.8916 -0.0999 0.5810 32dop C7 4311 4.791 2.293 4.452 -0.1702 -0.0803 -0.0405 32dop H11 4312 4.820 2.297 4.347 0.0751 2.1801 0.0663 32dop H12 4313 4.701 2.351 4.469 0.2296 0.8068 -0.8643 32dop C6 4314 4.894 2.381 4.529 -0.5031 -0.0471 -0.3216 32dop H9 4315 4.871 2.487 4.519 -0.9878 -0.1770 -0.6042 32dop H10 4316 4.898 2.351 4.635 -2.7196 -1.8675 -0.6711 32dop C5 4317 5.036 2.366 4.462 -0.3097 1.0842 -0.4461 32dop H7 4318 5.056 2.258 4.458 -1.2736 0.8528 0.5629 32dop H8 4319 5.038 2.393 4.357 -2.0871 -1.3726 -1.2062 32dop C4 4320 5.143 2.451 4.538 -0.7548 -0.0649 0.2818 32dop H5 4321 5.116 2.557 4.540 2.3763 0.9968 -2.5978 32dop H6 4322 5.138 2.411 4.640 1.0900 -0.3662 0.2811 32dop C3 4323 5.281 2.441 4.484 -0.5653 -0.2176 -0.3998 32dop H3 4324 5.304 2.334 4.492 -0.5062 -0.3432 -1.9405 32dop H4 4325 5.276 2.481 4.383 -0.8841 0.9202 0.0520 32dop C2 4326 5.388 2.516 4.561 -0.3920 0.4110 -0.4997 32dop H1 4327 5.481 2.511 4.504 1.6127 -2.0324 2.6398 32dop H2 4328 5.357 2.620 4.569 0.7637 0.8618 -1.4186 32dop C1 4329 5.405 2.460 4.705 0.2215 -0.4238 0.5627 32dop O1 4330 5.405 2.538 4.798 -0.2933 -0.1717 0.0117 32dop O7 4331 5.422 2.323 4.724 -0.5782 0.1461 -0.0901 32dop C26 4332 5.432 2.285 4.868 0.0865 0.5651 0.0255 32dop H50 4333 5.485 2.190 4.864 -0.0541 0.5273 -1.9360 32dop H51 4334 5.488 2.356 4.929 -0.0436 -0.3692 1.2612 32dop C25 4335 5.290 2.250 4.914 -0.5608 0.4891 -0.1366 32dop C24 4336 5.288 2.262 5.069 0.4411 -1.0766 1.1377 32dop O4 4337 5.150 2.248 5.113 0.2007 -0.3618 0.1843 32dop P1 4338 5.126 2.233 5.271 -0.3886 -0.2092 0.7763 32dop O2 4339 5.124 2.088 5.322 -1.0321 0.4336 0.5858 32dop O3 4340 5.215 2.309 5.360 0.1283 0.0570 -0.0794 32dop O5 4341 4.981 2.301 5.290 0.0744 -0.6114 -0.2260 32dop C23 4342 4.931 2.308 5.428 -0.1035 -0.3099 -0.3648 32dop C19 4343 4.889 2.163 5.472 0.4649 1.0171 -0.4587 32dop N1 4344 4.813 2.177 5.612 -0.9499 -0.1419 -0.5867 32dop C20 4345 4.745 2.035 5.637 0.0265 -0.5227 -0.4017 32dop H36 4346 4.815 1.977 5.697 0.2375 1.4514 1.3924 32dop H37 4347 4.731 1.982 5.543 0.4523 1.3425 -1.5616 32dop H38 4348 4.662 2.052 5.706 0.8693 -1.1321 0.7927 32dop C21 4349 4.706 2.287 5.604 -0.3362 -0.0962 0.2229 32dop H39 4350 4.630 2.256 5.532 0.0794 1.3443 -0.8931 32dop H40 4351 4.755 2.383 5.586 -0.0801 -0.2658 -0.0002 32dop H41 4352 4.663 2.299 5.703 -2.5527 0.3633 -0.7381 32dop C22 4353 4.909 2.206 5.721 -0.2594 -0.4171 -0.6034 32dop H42 4354 4.850 2.202 5.813 -0.8142 0.5316 -0.9058 32dop H43 4355 4.954 2.303 5.697 0.9913 -0.6750 0.5236 32dop H44 4356 4.984 2.127 5.712 0.4175 0.2841 -1.3287 32dop H34 4357 4.820 2.125 5.397 0.5145 1.2718 -0.6363 32dop H35 4358 4.973 2.095 5.481 0.9439 1.7364 0.7589 32dop H45 4359 5.011 2.348 5.490 1.6153 -1.1729 -1.9257 32dop H46 4360 4.847 2.378 5.430 0.1035 -0.0751 1.0827 32dop H47 4361 5.348 2.182 5.112 1.4021 -1.8893 -1.5094 32dop H48 4362 5.324 2.360 5.103 -0.8869 -0.6951 1.5061 32dop H49 4363 5.222 2.316 4.860 -0.2768 0.4271 -0.5753 32dop O6 4364 5.267 2.109 4.870 -0.0665 -0.2043 -0.0322 32dop C27 4365 5.141 2.073 4.840 0.9084 0.8999 -0.3781 32dop O8 4366 5.048 2.148 4.819 0.0012 -0.2618 -0.7370 32dop C28 4367 5.126 1.920 4.843 0.2034 0.2930 0.6366 32dop H52 4368 5.208 1.884 4.904 -0.5829 -0.4805 1.2636 32dop H53 4369 5.138 1.887 4.739 -1.0731 1.2820 0.1471 32dop C29 4370 4.989 1.879 4.900 -0.1533 0.0180 0.9801 32dop H54 4371 4.904 1.919 4.845 -0.7896 -2.4718 0.0453 32dop H55 4372 4.983 1.919 5.002 -2.4269 0.8735 0.5538 32dop C30 4373 4.981 1.729 4.916 0.1256 -0.5999 -0.0684 32dop H56 4374 4.879 1.701 4.942 0.2241 -0.8963 0.0079 32dop H57 4375 5.052 1.706 4.996 -0.3457 0.0848 0.5600 32dop C31 4376 5.026 1.654 4.798 -0.4001 -0.2360 -0.0358 32dop H58 4377 5.131 1.671 4.775 -0.3655 -0.2993 0.0703 32dop H59 4378 4.969 1.692 4.713 -0.9091 -1.5324 -0.3037 32dop C32 4379 4.991 1.498 4.815 -0.3490 0.1828 0.5665 32dop H60 4380 4.886 1.471 4.818 0.0396 -1.8585 -1.6627 32dop H61 4381 5.021 1.473 4.917 1.9801 0.5010 0.0291 32dop C33 4382 5.054 1.403 4.707 -0.0155 -0.6714 0.0889 32dop H62 4383 5.159 1.428 4.691 0.2964 -1.0219 1.4381 32dop H63 4384 5.001 1.414 4.612 -0.5438 1.5613 0.5891 32dop C34 4385 5.053 1.258 4.757 -0.3042 -0.5321 0.7861 32dop H64 4386 5.075 1.247 4.863 -0.7012 1.0499 1.0629 32dop H65 4387 5.126 1.205 4.696 -0.7570 -0.2325 -0.0331 32dop C35 4388 4.913 1.198 4.738 0.0381 1.3101 0.3569 32dop H66 4389 4.871 1.159 4.831 0.6728 1.7002 0.8183 32dop C36 4390 4.852 1.152 4.625 0.2019 -0.3271 -0.2611 32dop H67 4391 4.761 1.093 4.629 0.6227 -1.0268 -0.7010 32dop C37 4392 4.903 1.164 4.482 0.0055 -0.3883 0.2246 32dop H68 4393 4.907 1.073 4.423 2.2376 0.6182 -1.3175 32dop H69 4394 4.997 1.219 4.475 0.5078 -1.0601 1.4269 32dop C38 4395 4.811 1.256 4.401 0.2234 -0.2424 -0.0913 32dop H70 4396 4.783 1.344 4.459 -0.3564 -0.9584 0.7410 32dop H71 4397 4.718 1.200 4.387 -0.7017 0.3998 2.7599 32dop C39 4398 4.877 1.303 4.269 0.3831 0.2542 -0.4425 32dop H72 4399 4.954 1.229 4.247 -0.0198 -0.3014 -0.0317 32dop H73 4400 4.928 1.399 4.277 1.5759 -0.4978 1.8296 32dop C40 4401 4.776 1.305 4.147 0.4084 -0.3486 0.0160 32dop H74 4402 4.695 1.372 4.176 0.5150 0.5414 -1.5841 32dop H75 4403 4.739 1.205 4.122 0.5574 -0.1367 -1.1053 32dop C41 4404 4.839 1.364 4.022 0.6299 0.2735 -0.1042 32dop H76 4405 4.912 1.287 3.995 0.2341 0.0156 -0.4516 32dop H77 4406 4.885 1.463 4.024 -2.1594 1.6549 0.5052 32dop C42 4407 4.730 1.351 3.918 0.1869 -0.7089 0.0894 32dop H78 4408 4.637 1.400 3.946 -0.0312 0.3588 -2.2480 32dop H79 4409 4.707 1.245 3.915 0.4156 -0.7708 0.4625 32dop C43 4410 4.769 1.399 3.775 0.3204 0.4433 -1.0242 32dop H80 4411 4.855 1.339 3.744 0.5577 -0.6413 1.4368 32dop H81 4412 4.796 1.505 3.777 0.5074 0.3914 -0.6107 32dop C44 4413 4.654 1.379 3.671 0.1640 -0.5766 -0.1695 32dop H82 4414 4.674 1.424 3.574 1.2279 -0.5615 0.0478 32dop H83 4415 4.560 1.413 3.716 0.6561 -0.9308 1.1629 32dop H84 4416 4.633 1.273 3.654 0.6347 -0.8193 0.6882 33dop C18 4417 0.759 3.746 3.976 0.0106 0.5032 -0.2227 33dop H31 4418 0.791 3.807 4.061 -1.2448 0.4981 0.2856 33dop H32 4419 0.653 3.724 3.994 -0.3776 0.4634 -2.3658 33dop H33 4420 0.771 3.806 3.886 0.2418 -0.4147 -0.8113 33dop C17 4421 0.840 3.620 3.946 0.2310 0.3319 0.5170 33dop H29 4422 0.814 3.577 3.849 0.3782 1.3069 0.0325 33dop H30 4423 0.947 3.641 3.943 0.2540 0.2178 -1.5160 33dop C16 4424 0.824 3.498 4.043 0.0624 0.5500 0.2813 33dop H27 4425 0.844 3.537 4.143 0.6532 1.6264 -0.2391 33dop H28 4426 0.720 3.478 4.017 0.4461 -0.2310 -0.7608 33dop C15 4427 0.914 3.381 3.991 -0.2753 0.2432 -0.3359 33dop H25 4428 0.918 3.373 3.883 0.6083 -0.7775 -0.2422 33dop H26 4429 1.016 3.400 4.025 -0.1100 -2.0845 0.6187 33dop C14 4430 0.864 3.247 4.049 -0.2051 -0.1633 -0.0546 33dop H23 4431 0.863 3.253 4.158 1.1600 -1.9443 0.1025 33dop H24 4432 0.761 3.228 4.017 0.3759 -0.9872 -1.5697 33dop C13 4433 0.964 3.141 4.001 0.3752 -0.6735 -0.0539 33dop H21 4434 0.975 3.126 3.893 0.2450 -1.0557 -0.0151 33dop H22 4435 1.054 3.183 4.045 0.9238 -1.1575 -0.6931 33dop C12 4436 0.942 3.002 4.060 -0.1003 0.3470 0.9530 33dop H19 4437 1.045 2.967 4.066 0.1120 0.0924 -2.4452 33dop H20 4438 0.901 3.004 4.161 -0.3683 -0.1732 0.8576 33dop C11 4439 0.838 2.919 3.975 0.0497 0.3638 0.5834 33dop H17 4440 0.739 2.964 3.985 1.0867 2.5417 1.6150 33dop H18 4441 0.857 2.930 3.868 -1.0566 0.6809 0.4156 33dop C10 4442 0.841 2.775 4.034 -0.7790 0.0883 -0.8514 33dop H16 4443 0.904 2.707 3.978 0.0193 -0.7603 0.9972 33dop C9 4444 0.777 2.730 4.140 -0.3065 0.5589 0.4051 33dop H15 4445 0.796 2.627 4.171 1.1861 0.8031 0.3998 33dop C8 4446 0.684 2.813 4.226 0.0139 -0.2252 0.5279 33dop H13 4447 0.650 2.900 4.169 -0.0825 0.8012 2.0754 33dop H14 4448 0.594 2.756 4.248 -0.7853 1.3589 1.5495 33dop C7 4449 0.759 2.851 4.352 0.8615 -0.1191 -0.0033 33dop H11 4450 0.862 2.879 4.330 0.8273 0.8498 0.9465 33dop H12 4451 0.697 2.933 4.390 1.3166 1.7219 -2.9440 33dop C6 4452 0.740 2.740 4.456 0.1594 0.4740 -0.0048 33dop H9 4453 0.633 2.724 4.469 0.2378 -0.0603 0.0029 33dop H10 4454 0.789 2.655 4.408 0.2268 0.0819 0.7498 33dop C5 4455 0.809 2.783 4.585 0.4650 -0.4245 0.3817 33dop H7 4456 0.915 2.786 4.560 0.4489 -2.4446 -0.1407 33dop H8 4457 0.776 2.879 4.624 -0.7637 -0.4972 -0.4132 33dop C4 4458 0.798 2.678 4.697 -0.3046 0.0713 -0.8373 33dop H5 4459 0.697 2.661 4.733 0.9591 1.3571 4.0827 33dop H6 4460 0.824 2.578 4.661 -0.5489 0.1783 -1.3144 33dop C3 4461 0.876 2.724 4.825 -0.0837 -0.5158 -0.2248 33dop H3 4462 0.982 2.737 4.800 -0.4378 2.2786 -0.6220 33dop H4 4463 0.841 2.824 4.854 0.0823 -0.3840 -0.4752 33dop C2 4464 0.869 2.625 4.943 -0.7552 0.5208 -0.1023 33dop H1 4465 0.766 2.589 4.948 -0.6202 0.1944 0.4423 33dop H2 4466 0.939 2.546 4.915 0.6512 1.4003 0.7718 33dop C1 4467 0.912 2.686 5.075 -0.1502 0.0958 -0.4075 33dop O1 4468 1.018 2.739 5.110 0.3580 0.3678 -0.5119 33dop O7 4469 0.804 2.684 5.162 0.3484 -0.4364 -0.0353 33dop C26 4470 0.824 2.739 5.299 0.1220 0.0398 0.0858 33dop H50 4471 0.747 2.692 5.360 0.7522 -2.1219 -0.6883 33dop H51 4472 0.921 2.702 5.334 -0.3473 -0.9468 0.3901 33dop C25 4473 0.819 2.895 5.312 -0.5450 -0.0012 -0.4117 33dop C24 4474 0.851 2.950 5.453 -0.7024 -0.0129 0.0930 33dop O4 4475 0.747 2.902 5.541 0.1397 -0.1408 0.2401 33dop P1 4476 0.742 2.951 5.688 0.2508 -0.0857 -0.3669 33dop O2 4477 0.632 2.882 5.760 -0.4841 0.0226 0.3209 33dop O3 4478 0.871 2.920 5.755 0.1816 -0.5193 0.3450 33dop O5 4479 0.730 3.110 5.662 -0.3325 -0.6682 -0.4573 33dop C23 4480 0.713 3.191 5.781 0.4383 0.6603 -0.4632 33dop C19 4481 0.721 3.344 5.754 -0.0054 -0.0296 0.6895 33dop N1 4482 0.658 3.431 5.857 0.6501 -0.2192 -0.7672 33dop C20 4483 0.685 3.569 5.816 -0.0575 -0.0616 -0.0517 33dop H36 4484 0.640 3.579 5.717 -1.7645 -1.7918 0.4821 33dop H37 4485 0.793 3.582 5.809 0.2730 -2.1855 0.2587 33dop H38 4486 0.640 3.636 5.889 -1.1466 0.1324 -0.8793 33dop C21 4487 0.702 3.388 5.996 -0.0646 0.2019 0.2816 33dop H39 4488 0.657 3.290 6.016 1.3005 -0.3279 0.9317 33dop H40 4489 0.658 3.455 6.070 1.4615 1.1790 0.3448 33dop H41 4490 0.810 3.397 6.013 -0.4151 3.5570 1.3731 33dop C22 4491 0.504 3.412 5.858 -0.5479 -0.4476 0.0134 33dop H42 4492 0.457 3.453 5.768 -4.6087 -2.9722 0.7515 33dop H43 4493 0.459 3.470 5.939 0.2941 0.3819 -0.0927 33dop H44 4494 0.482 3.306 5.870 0.2609 -0.5120 1.1616 33dop H34 4495 0.826 3.370 5.741 -0.0769 -0.1175 -0.1016 33dop H35 4496 0.668 3.364 5.661 -3.0123 -1.6385 1.8964 33dop H45 4497 0.614 3.166 5.820 -0.0706 0.4953 -1.8284 33dop H46 4498 0.786 3.159 5.856 0.7366 0.0033 -1.0350 33dop H47 4499 0.954 2.929 5.482 -1.1594 -4.3889 -0.7751 33dop H48 4500 0.842 3.059 5.450 -2.0641 -0.1125 -0.5822 33dop H49 4501 0.898 2.937 5.249 -1.4431 -0.3390 -1.8115 33dop O6 4502 0.690 2.948 5.271 0.0710 0.1949 -0.1245 33dop C27 4503 0.670 2.966 5.143 0.6762 -0.6114 -0.1955 33dop O8 4504 0.748 2.955 5.054 0.0246 0.1526 0.4125 33dop C28 4505 0.523 2.987 5.117 -0.1985 0.5255 -0.1254 33dop H52 4506 0.495 3.091 5.132 -1.4565 0.3715 -1.2207 33dop H53 4507 0.465 2.938 5.196 1.7454 -1.8666 -0.0517 33dop C29 4508 0.476 2.945 4.976 0.7597 -0.4921 0.8166 33dop H54 4509 0.470 2.837 4.963 2.0385 -0.6177 1.1430 33dop H55 4510 0.551 2.980 4.905 0.4426 -3.0694 -0.9017 33dop C30 4511 0.339 3.009 4.956 -0.9313 0.2798 -0.0391 33dop H56 4512 0.346 3.118 4.965 0.9649 0.0664 1.9155 33dop H57 4513 0.270 2.979 5.035 1.5982 0.0801 2.2547 33dop C31 4514 0.274 2.974 4.823 -0.7126 -0.1202 0.4327 33dop H58 4515 0.166 2.982 4.833 -0.8168 -0.7889 -0.1123 33dop H59 4516 0.288 2.868 4.801 2.6939 -0.2636 2.5675 33dop C32 4517 0.328 3.041 4.706 0.5438 -0.4151 0.1843 33dop H60 4518 0.435 3.022 4.703 0.4601 -0.8086 -1.1857 33dop H61 4519 0.328 3.150 4.721 -1.7398 -0.4778 0.9449 33dop C33 4520 0.269 3.009 4.563 -0.3618 -0.0319 -0.5918 33dop H62 4521 0.301 3.090 4.498 -1.1237 1.9867 1.4443 33dop H63 4522 0.160 3.013 4.559 -0.4053 1.0039 0.9415 33dop C34 4523 0.300 2.872 4.500 0.4198 0.4141 0.0613 33dop H64 4524 0.264 2.788 4.559 3.4969 -1.3678 -0.3960 33dop H65 4525 0.410 2.868 4.503 0.6058 3.4991 1.8003 33dop C35 4526 0.262 2.856 4.351 -0.2216 -0.2798 -0.7906 33dop H66 4527 0.341 2.876 4.279 -1.0811 0.0247 -1.6851 33dop C36 4528 0.149 2.805 4.309 0.1789 0.0322 0.1810 33dop H67 4529 0.129 2.800 4.202 -1.8288 -0.7511 0.5472 33dop C37 4530 0.029 2.782 4.401 -0.2757 -0.1055 1.3430 33dop H68 4531 0.046 2.833 4.496 0.2597 0.9991 0.6776 33dop H69 4532 0.019 2.678 4.433 -0.8851 -0.3389 0.4244 33dop C38 4533 -0.101 2.825 4.335 0.1533 -0.0981 0.3824 33dop H70 4534 -0.105 2.806 4.227 1.8657 0.8343 0.1223 33dop H71 4535 -0.107 2.934 4.327 0.2855 -0.0887 0.3998 33dop C39 4536 -0.213 2.743 4.397 0.3418 0.6584 -0.6588 33dop H72 4537 -0.229 2.772 4.501 0.5667 -0.3901 -0.3250 33dop H73 4538 -0.205 2.635 4.381 2.6213 0.7371 -0.3440 33dop C40 4539 -0.347 2.776 4.321 -0.1949 0.0991 0.3233 33dop H74 4540 -0.342 2.742 4.218 -0.6199 1.6073 -0.2344 33dop H75 4541 -0.352 2.884 4.304 -0.0433 -0.1104 -1.1857 33dop C41 4542 -0.477 2.732 4.395 -0.7298 -0.3850 0.0520 33dop H76 4543 -0.468 2.749 4.503 1.1468 -1.2121 0.0587 33dop H77 4544 -0.478 2.625 4.374 1.1587 -0.2934 -0.7174 33dop C42 4545 -0.605 2.794 4.345 0.6408 -0.6177 0.2463 33dop H78 4546 -0.614 2.785 4.237 -1.0116 -1.5332 0.4339 33dop H79 4547 -0.609 2.900 4.371 -0.4413 -0.3948 -0.7544 33dop C43 4548 -0.722 2.718 4.413 0.2045 -0.2897 0.8323 33dop H80 4549 -0.722 2.722 4.522 0.0376 1.4787 0.8085 33dop H81 4550 -0.719 2.612 4.386 -0.5372 -0.0405 -0.3026 33dop C44 4551 -0.860 2.773 4.362 -0.4284 -0.4473 0.4632 33dop H82 4552 -0.938 2.767 4.437 1.0783 -1.8770 2.0013 33dop H83 4553 -0.898 2.714 4.278 1.7040 -0.0651 -0.8616 33dop H84 4554 -0.845 2.875 4.326 -0.3874 -0.5856 0.0734 34dop C18 4555 4.878 3.311 2.915 0.1194 0.2801 0.0014 34dop H31 4556 4.884 3.230 2.842 -2.2540 0.1467 -0.1482 34dop H32 4557 4.961 3.293 2.984 0.0892 3.3629 0.9955 34dop H33 4558 4.902 3.404 2.863 2.8641 1.1283 2.5172 34dop C17 4559 4.740 3.305 2.989 0.3047 -0.0833 -0.1602 34dop H29 4560 4.657 3.314 2.918 -1.7698 -0.1110 2.1232 34dop H30 4561 4.735 3.209 3.042 -1.3719 0.0581 -0.0219 34dop C16 4562 4.723 3.415 3.091 -0.3178 -0.8978 -0.0554 34dop H27 4563 4.743 3.511 3.043 3.2110 -0.7507 1.3913 34dop H28 4564 4.620 3.418 3.126 -0.8154 1.5720 -1.5016 34dop C15 4565 4.825 3.415 3.209 -0.5434 -0.0545 -0.1999 34dop H25 4566 4.822 3.316 3.255 -0.6170 -0.0979 -0.2952 34dop H26 4567 4.927 3.414 3.168 -0.4075 2.8236 -0.1043 34dop C14 4568 4.792 3.525 3.313 -0.4494 0.0249 0.6754 34dop H23 4569 4.805 3.618 3.256 -3.4535 0.7769 1.0352 34dop H24 4570 4.683 3.519 3.323 -0.5183 0.2336 0.1253 34dop C13 4571 4.860 3.527 3.449 -0.1726 0.8614 -0.1382 34dop H21 4572 4.873 3.427 3.491 1.2157 0.1675 -2.0525 34dop H22 4573 4.965 3.555 3.435 0.0417 0.0857 -0.1302 34dop C12 4574 4.792 3.621 3.544 -0.1125 -0.4449 -0.2663 34dop H19 4575 4.810 3.725 3.516 0.4079 -0.3555 0.3585 34dop H20 4576 4.683 3.613 3.539 -0.3114 1.6764 -0.4460 34dop C11 4577 4.834 3.590 3.693 -0.8404 0.3721 -0.4739 34dop H17 4578 4.796 3.491 3.719 -4.0641 1.6018 -0.0575 34dop H18 4579 4.943 3.574 3.693 -0.7491 0.1508 3.1483 34dop C10 4580 4.799 3.707 3.791 -0.3073 -0.4667 -0.0716 34dop H16 4581 4.849 3.800 3.765 -1.0314 -0.5269 -1.8246 34dop C9 4582 4.718 3.706 3.893 -1.0033 0.6441 -0.4207 34dop H15 4583 4.699 3.802 3.942 -0.2708 0.4129 0.3493 34dop C8 4584 4.641 3.593 3.950 0.0510 -0.2713 -0.3483 34dop H13 4585 4.540 3.604 3.909 -0.1948 3.4114 0.8845 34dop H14 4586 4.680 3.495 3.923 -2.9826 -1.1251 -2.2701 34dop C7 4587 4.628 3.603 4.104 -0.1523 0.0383 0.5062 34dop H11 4588 4.596 3.704 4.128 0.5455 0.1188 1.1299 34dop H12 4589 4.544 3.539 4.131 -2.4436 2.0063 -1.4527 34dop C6 4590 4.763 3.569 4.178 -0.1845 0.6498 -0.3555 34dop H9 4591 4.793 3.465 4.163 -1.2395 0.3595 -0.5553 34dop H10 4592 4.845 3.622 4.129 -0.0548 0.4367 -0.3703 34dop C5 4593 4.734 3.611 4.322 0.4516 0.1127 0.4940 34dop H7 4594 4.640 3.568 4.358 0.7634 0.5978 1.9310 34dop H8 4595 4.816 3.566 4.378 -0.2246 -0.4665 1.0405 34dop C4 4596 4.742 3.765 4.339 0.7010 0.0242 0.7949 34dop H5 4597 4.847 3.790 4.323 0.1049 1.7298 -0.7758 34dop H6 4598 4.696 3.826 4.262 2.3649 -1.3771 -1.4541 34dop C3 4599 4.702 3.811 4.482 -0.5126 0.2284 -0.3955 34dop H3 4600 4.701 3.920 4.489 0.1493 0.2367 -0.3755 34dop H4 4601 4.599 3.779 4.502 -1.3375 2.6978 -0.2234 34dop C2 4602 4.794 3.753 4.595 -0.1235 0.7638 0.1462 34dop H1 4603 4.762 3.653 4.624 -0.7632 0.1855 -2.3258 34dop H2 4604 4.893 3.734 4.554 -0.7732 -1.2020 -0.6661 34dop C1 4605 4.818 3.834 4.724 0.2189 -0.5478 -0.2229 34dop O1 4606 4.768 3.946 4.735 -0.1440 -0.2291 0.8354 34dop O7 4607 4.893 3.779 4.815 -0.0570 -0.0951 -0.6213 34dop C26 4608 4.931 3.858 4.934 -0.5639 -0.0725 -0.0427 34dop H50 4609 4.991 3.945 4.904 0.0844 -0.3250 0.5000 34dop H51 4610 4.848 3.899 4.992 -0.7203 0.2381 -0.4778 34dop C25 4611 5.022 3.768 5.019 -0.8247 -0.9043 -1.1170 34dop C24 4612 5.101 3.853 5.130 0.0803 -0.8460 -0.0701 34dop O4 4613 5.104 3.772 5.250 -0.1841 0.8174 0.0496 34dop P1 4614 5.184 3.818 5.385 0.0079 -0.1048 -0.3433 34dop O2 4615 5.320 3.770 5.388 0.0272 -0.0606 0.4556 34dop O3 4616 5.196 3.961 5.392 -0.5348 -0.0378 0.4332 34dop O5 4617 5.084 3.749 5.489 0.2863 -0.2211 0.2034 34dop C23 4618 5.073 3.603 5.473 0.9704 -0.2383 0.5476 34dop C19 4619 5.002 3.559 5.602 0.2577 1.1383 0.0355 34dop N1 4620 5.025 3.411 5.614 -0.1431 0.0279 -0.1020 34dop C20 4621 4.997 3.327 5.488 -0.0319 -0.4580 -0.6163 34dop H36 4622 4.894 3.352 5.461 -0.2379 0.5921 0.9832 34dop H37 4623 5.018 3.222 5.509 3.3276 0.5879 2.2333 34dop H38 4624 5.070 3.357 5.413 1.4026 -1.0228 0.4981 34dop C21 4625 4.947 3.361 5.731 0.4892 1.3074 0.7286 34dop H39 4626 4.970 3.256 5.749 1.1024 1.7021 2.4142 34dop H40 4627 4.842 3.365 5.699 0.5944 -0.6875 -0.0131 34dop H41 4628 4.957 3.417 5.824 0.8957 -1.2909 2.3410 34dop C22 4629 5.169 3.387 5.648 -0.1638 0.1163 -0.4287 34dop H42 4630 5.187 3.286 5.687 4.2131 1.1734 0.7994 34dop H43 4631 5.203 3.468 5.713 0.1986 0.3226 -0.8700 34dop H44 4632 5.233 3.398 5.560 -0.2985 0.4687 -0.4835 34dop H34 4633 5.042 3.614 5.687 -0.5000 2.3549 -0.3648 34dop H35 4634 4.894 3.573 5.594 0.2172 1.1891 0.6363 34dop H45 4635 5.004 3.577 5.392 2.3842 -0.4004 -0.6413 34dop H46 4636 5.167 3.553 5.449 0.2444 -0.4023 -2.3370 34dop H47 4637 5.202 3.861 5.091 0.8309 -1.9659 1.5478 34dop H48 4638 5.057 3.950 5.152 1.8604 -0.0659 0.1411 34dop H49 4639 4.958 3.702 5.078 -0.8569 1.3248 1.5838 34dop O6 4640 5.126 3.702 4.940 0.5288 -0.4383 0.7010 34dop C27 4641 5.139 3.568 4.938 0.5355 0.3859 0.2210 34dop O8 4642 5.063 3.494 5.003 -0.2599 -0.5174 -0.4127 34dop C28 4643 5.255 3.518 4.860 0.0577 -0.5063 -0.1190 34dop H52 4644 5.327 3.469 4.927 0.0827 1.1358 1.1065 34dop H53 4645 5.314 3.604 4.826 -0.3946 -0.3285 -0.4590 34dop C29 4646 5.211 3.418 4.752 0.4873 -0.8662 0.7410 34dop H54 4647 5.148 3.340 4.796 -2.6734 0.9446 -0.2499 34dop H55 4648 5.301 3.377 4.706 1.5519 2.0328 -0.0291 34dop C30 4649 5.124 3.487 4.639 0.7019 -0.6892 -0.4587 34dop H56 4650 5.183 3.558 4.581 1.7490 -0.4760 0.8154 34dop H57 4651 5.031 3.533 4.675 1.9786 -1.0604 4.0336 34dop C31 4652 5.077 3.381 4.540 -0.0970 -0.3635 0.0522 34dop H58 4653 5.157 3.308 4.522 -0.7935 -1.5751 1.5876 34dop H59 4654 5.046 3.433 4.449 -0.5832 -0.4995 0.1423 34dop C32 4655 4.955 3.302 4.587 -0.8073 0.0793 0.2027 34dop H60 4656 4.894 3.356 4.659 0.0536 1.7712 -0.2942 34dop H61 4657 4.991 3.219 4.648 -1.7972 0.3961 1.2615 34dop C33 4658 4.878 3.238 4.463 0.4311 0.0043 -0.3574 34dop H62 4659 4.930 3.155 4.417 -2.7089 -0.6574 -3.0658 34dop H63 4660 4.863 3.302 4.376 -2.8038 0.2301 0.2375 34dop C34 4661 4.743 3.190 4.512 0.7827 0.5174 -0.9727 34dop H64 4662 4.752 3.149 4.612 1.7843 0.7318 -0.9663 34dop H65 4663 4.720 3.112 4.439 -0.1838 0.0529 -0.1941 34dop C35 4664 4.646 3.306 4.518 0.0646 -0.2260 -0.0622 34dop H66 4665 4.684 3.385 4.582 -0.7777 0.8938 -0.9050 34dop C36 4666 4.534 3.306 4.446 -0.1373 0.0528 -0.6871 34dop H67 4667 4.478 3.400 4.451 0.7434 0.7142 -2.3689 34dop C37 4668 4.465 3.204 4.361 0.3705 0.3680 0.5071 34dop H68 4669 4.358 3.216 4.378 0.7861 1.5124 2.7742 34dop H69 4670 4.488 3.104 4.396 1.7321 1.5160 3.2184 34dop C38 4671 4.497 3.222 4.216 -0.3681 -0.3294 0.9229 34dop H70 4672 4.605 3.232 4.206 -0.5546 -0.3421 -1.6556 34dop H71 4673 4.444 3.309 4.177 0.6447 -0.7244 -1.5111 34dop C39 4674 4.452 3.100 4.127 -0.4652 -0.0741 0.2635 34dop H72 4675 4.344 3.088 4.129 -0.3059 -2.2646 -1.0376 34dop H73 4676 4.486 3.002 4.162 0.4873 -0.7373 -2.3217 34dop C40 4677 4.514 3.112 3.985 -0.2553 -0.1117 -0.0678 34dop H74 4678 4.618 3.145 3.994 -0.2422 0.5281 -1.9816 34dop H75 4679 4.463 3.192 3.930 0.2954 -1.0510 -2.0475 34dop C41 4680 4.507 2.986 3.905 -0.7365 0.3272 0.0049 34dop H76 4681 4.565 2.923 3.973 -0.0160 2.3457 1.3423 34dop H77 4682 4.564 2.993 3.812 -1.3175 -0.7005 -0.4438 34dop C42 4683 4.363 2.949 3.875 -0.2475 0.3632 0.4930 34dop H78 4684 4.320 3.043 3.838 1.6270 1.2332 0.4338 34dop H79 4685 4.307 2.928 3.967 0.9692 1.2715 1.4585 34dop C43 4686 4.342 2.838 3.768 -0.3054 -0.3043 -0.3637 34dop H80 4687 4.390 2.858 3.672 -0.6835 -2.1946 -0.9964 34dop H81 4688 4.235 2.830 3.748 -0.9952 -0.8951 3.0075 34dop C44 4689 4.393 2.704 3.821 -0.5405 -0.9810 0.0992 34dop H82 4690 4.330 2.623 3.784 -1.0352 -2.0534 2.9911 34dop H83 4691 4.388 2.702 3.930 -0.4988 2.6367 0.2604 34dop H84 4692 4.497 2.679 3.800 -0.9768 -2.6503 -0.2964 35dop C18 4693 1.117 3.186 4.526 -0.0471 -0.4846 -0.3049 35dop H31 4694 1.094 3.260 4.603 -2.3383 0.8205 -2.1205 35dop H32 4695 1.222 3.154 4.530 0.1886 0.3948 1.3590 35dop H33 4696 1.059 3.098 4.555 2.1568 -2.0900 -0.4361 35dop C17 4697 1.073 3.236 4.387 0.5410 0.5102 0.1278 35dop H29 4698 1.029 3.159 4.324 0.7535 0.6474 -0.1926 35dop H30 4699 0.988 3.301 4.405 1.5623 2.4985 -1.7240 35dop C16 4700 1.182 3.311 4.312 0.4336 -0.1463 -0.1781 35dop H27 4701 1.260 3.239 4.288 0.0874 -0.2137 -1.1394 35dop H28 4702 1.138 3.343 4.218 -1.5458 0.7794 0.9856 35dop C15 4703 1.248 3.425 4.390 0.4979 -0.4832 -0.2697 35dop H25 4704 1.172 3.501 4.411 0.1391 -0.8500 -0.2348 35dop H26 4705 1.286 3.391 4.486 -1.9427 -1.3118 0.4549 35dop C14 4706 1.363 3.493 4.311 -0.0359 0.7840 -0.7639 35dop H23 4707 1.418 3.412 4.262 -1.4070 0.2893 -1.5380 35dop H24 4708 1.328 3.557 4.229 0.0649 -0.8743 -2.1429 35dop C13 4709 1.458 3.583 4.395 0.1786 -0.0802 0.2711 35dop H21 4710 1.393 3.662 4.433 0.0378 1.1935 -2.4204 35dop H22 4711 1.494 3.516 4.474 -0.0250 -0.2928 0.1812 35dop C12 4712 1.570 3.645 4.315 0.5973 -0.1168 0.3500 35dop H19 4713 1.636 3.564 4.284 -0.9000 -1.7899 1.3521 35dop H20 4714 1.534 3.689 4.222 -0.7284 1.3008 1.4708 35dop C11 4715 1.643 3.764 4.396 0.4246 -0.2849 0.1388 35dop H17 4716 1.731 3.813 4.352 1.0561 -2.0195 -0.6289 35dop H18 4717 1.573 3.845 4.415 -0.6295 -0.9465 -0.8309 35dop C10 4718 1.665 3.719 4.541 -0.7758 0.7756 -0.2768 35dop H16 4719 1.586 3.737 4.614 0.2297 -0.4265 1.1921 35dop C9 4720 1.780 3.664 4.577 -0.2291 0.3926 -0.1345 35dop H15 4721 1.780 3.633 4.681 -0.1081 0.7690 -0.0210 35dop C8 4722 1.914 3.657 4.506 0.5433 0.6965 0.3681 35dop H13 4723 1.932 3.553 4.478 -3.5453 -0.8994 2.8605 35dop H14 4724 1.902 3.718 4.416 0.1184 1.2577 0.8025 35dop C7 4725 2.023 3.720 4.592 0.6694 0.0993 -0.6828 35dop H11 4726 2.015 3.677 4.692 2.9305 1.0964 0.0005 35dop H12 4727 2.118 3.684 4.551 0.7902 -0.1744 -0.1740 35dop C6 4728 2.016 3.868 4.605 -0.0201 -0.1206 0.2179 35dop H9 4729 2.039 3.909 4.507 0.3396 -0.4671 0.1578 35dop H10 4730 1.912 3.895 4.625 0.6366 2.8323 0.0820 35dop C5 4731 2.110 3.925 4.710 -0.8545 0.3575 -0.3600 35dop H7 4732 2.075 3.923 4.813 0.0423 -2.1980 -0.0412 35dop H8 4733 2.205 3.871 4.710 -0.0846 1.6435 -1.1508 35dop C4 4734 2.162 4.065 4.687 0.1038 -0.7741 0.5600 35dop H5 4735 2.213 4.070 4.591 -2.4395 0.0031 -0.8385 35dop H6 4736 2.072 4.126 4.688 1.4954 1.4355 -0.3655 35dop C3 4737 2.248 4.135 4.798 0.3128 -0.6373 -0.2406 35dop H3 4738 2.284 4.232 4.764 -0.2395 -0.1743 0.4706 35dop H4 4739 2.190 4.145 4.889 -1.2455 -0.5560 -1.2035 35dop C2 4740 2.370 4.050 4.837 -0.7601 0.2825 0.1316 35dop H1 4741 2.346 3.945 4.857 -1.3978 -0.3020 -3.1095 35dop H2 4742 2.432 4.031 4.749 0.7098 -0.4745 1.2834 35dop C1 4743 2.444 4.110 4.952 -0.6444 0.9680 0.4520 35dop O1 4744 2.412 4.212 5.010 0.5463 1.0493 -0.4587 35dop O7 4745 2.548 4.032 4.995 0.1998 0.4137 0.4342 35dop C26 4746 2.646 4.070 5.102 -0.6192 0.0284 -0.2863 35dop H50 4747 2.716 3.987 5.118 -1.0618 -0.4616 -0.7949 35dop H51 4748 2.708 4.149 5.058 1.4070 -0.8039 0.9384 35dop C25 4749 2.583 4.099 5.236 0.4246 -0.0784 -0.1233 35dop C24 4750 2.676 4.078 5.353 0.3216 -0.2975 -0.1712 35dop O4 4751 2.657 4.190 5.447 0.0238 -0.1538 0.7744 35dop P1 4752 2.766 4.200 5.559 -0.2834 -0.4320 0.3846 35dop O2 4753 2.872 4.095 5.566 -0.0912 -0.1764 -0.5574 35dop O3 4754 2.851 4.321 5.557 0.1020 0.3550 0.1438 35dop O5 4755 2.662 4.194 5.676 0.5692 0.3741 0.7927 35dop C23 4756 2.691 4.160 5.810 -0.4420 -0.6866 -0.3970 35dop C19 4757 2.573 4.209 5.894 0.3473 0.7603 -0.0765 35dop N1 4758 2.544 4.119 6.019 -0.1405 -0.3283 0.5646 35dop C20 4759 2.480 3.986 5.980 0.2058 0.5499 0.6347 35dop H36 4760 2.467 3.921 6.067 -0.0185 -1.3812 -0.7839 35dop H37 4761 2.544 3.948 5.902 -0.1727 0.0505 0.5653 35dop H38 4762 2.385 4.017 5.935 0.9470 0.5982 -0.9537 35dop C21 4763 2.461 4.194 6.121 -0.2424 0.6106 0.9668 35dop H39 4764 2.369 4.228 6.074 0.4947 2.1028 0.5450 35dop H40 4765 2.524 4.277 6.155 0.7402 0.4339 -0.3793 35dop H41 4766 2.433 4.119 6.195 -1.6824 1.5573 1.4393 35dop C22 4767 2.677 4.085 6.089 -0.0938 -0.3462 -0.7741 35dop H42 4768 2.733 4.178 6.106 -2.9684 1.3490 0.2031 35dop H43 4769 2.735 4.016 6.029 1.3977 1.4701 -1.5440 35dop H44 4770 2.662 4.040 6.188 -2.1093 -0.6356 -1.1816 35dop H34 4771 2.586 4.313 5.927 -0.7389 1.3003 -1.2636 35dop H35 4772 2.487 4.214 5.828 0.7206 0.6821 -0.5789 35dop H45 4773 2.703 4.053 5.828 1.4207 -0.2997 0.9861 35dop H46 4774 2.779 4.220 5.835 -0.5345 -0.4904 -0.5329 35dop H47 4775 2.655 3.984 5.403 0.5856 0.2052 0.9270 35dop H48 4776 2.781 4.074 5.322 1.0237 1.2813 1.7352 35dop H49 4777 2.544 4.201 5.231 0.9074 0.2065 1.4319 35dop O6 4778 2.470 4.015 5.263 -0.7696 0.3338 0.0181 35dop C27 4779 2.453 3.882 5.277 0.0657 -0.1084 0.4911 35dop O8 4780 2.547 3.803 5.270 -0.0353 0.5646 0.0494 35dop C28 4781 2.309 3.845 5.276 -0.0209 0.5150 -0.2666 35dop H52 4782 2.263 3.921 5.213 -1.6809 -0.4956 -0.3188 35dop H53 4783 2.270 3.852 5.378 -0.1147 -1.4114 -0.1197 35dop C29 4784 2.278 3.701 5.214 -0.0423 -0.1926 0.0720 35dop H54 4785 2.303 3.619 5.281 0.6151 0.3135 0.4604 35dop H55 4786 2.343 3.681 5.128 -0.3247 2.5283 -0.8829 35dop C30 4787 2.128 3.683 5.165 -0.5064 0.3448 -0.8764 35dop H56 4788 2.112 3.764 5.093 0.5230 1.3970 0.0355 35dop H57 4789 2.060 3.700 5.248 1.1482 0.2514 0.5479 35dop C31 4790 2.118 3.534 5.110 -0.0734 -0.2850 -0.6855 35dop H58 4791 2.185 3.476 5.174 0.8612 1.8588 0.3729 35dop H59 4792 2.155 3.529 5.008 1.2711 -1.9674 -0.1786 35dop C32 4793 1.972 3.490 5.102 -0.0141 -0.2229 0.5944 35dop H60 4794 1.926 3.487 5.202 0.2053 -0.6827 0.6809 35dop H61 4795 1.971 3.386 5.069 -0.2571 -0.5146 1.4870 35dop C33 4796 1.893 3.564 4.996 -0.0798 -0.6540 -0.1416 35dop H62 4797 1.930 3.545 4.895 -0.5557 0.8111 -0.6237 35dop H63 4798 1.909 3.671 5.012 -0.1562 -0.9707 2.5609 35dop C34 4799 1.742 3.546 4.996 -0.0887 0.4418 0.1271 35dop H64 4800 1.694 3.623 4.936 0.7343 -0.5891 -1.9352 35dop H65 4801 1.715 3.556 5.102 -1.6295 -2.2235 0.0613 35dop C35 4802 1.703 3.407 4.946 -0.4650 -0.6608 -0.1183 35dop H66 4803 1.756 3.320 4.985 -0.7853 0.4575 3.1116 35dop C36 4804 1.611 3.382 4.858 -0.7060 0.3524 -0.0193 35dop H67 4805 1.588 3.281 4.825 0.1193 -0.6260 2.2492 35dop C37 4806 1.513 3.481 4.798 -0.2787 0.2689 -0.4969 35dop H68 4807 1.528 3.477 4.689 0.5172 -1.2233 -0.3622 35dop H69 4808 1.530 3.586 4.818 -4.0020 0.7306 0.9055 35dop C38 4809 1.371 3.449 4.837 -0.3366 -0.0457 0.1609 35dop H70 4810 1.367 3.438 4.945 -2.8692 -0.0922 0.1285 35dop H71 4811 1.340 3.357 4.786 0.3232 -1.5372 2.3067 35dop C39 4812 1.268 3.553 4.783 -0.3259 0.8929 -0.2627 35dop H72 4813 1.293 3.572 4.679 -0.0406 -0.6758 -0.5131 35dop H73 4814 1.285 3.647 4.835 1.3128 1.1208 -1.1568 35dop C40 4815 1.119 3.514 4.800 -0.1830 -0.1280 -0.0262 35dop H74 4816 1.103 3.491 4.906 0.2013 -0.3101 -0.0107 35dop H75 4817 1.096 3.423 4.744 3.7751 -1.8181 0.7498 35dop C41 4818 1.032 3.633 4.758 0.5528 0.4114 0.0274 35dop H76 4819 1.074 3.693 4.677 -1.8223 0.3422 -1.3425 35dop H77 4820 1.031 3.702 4.843 -1.9772 -1.2555 1.4787 35dop C42 4821 0.878 3.601 4.741 -0.0287 0.4377 0.5581 35dop H78 4822 0.850 3.575 4.844 -0.2794 -0.3511 0.2997 35dop H79 4823 0.878 3.515 4.673 1.1283 1.9712 -1.4927 35dop C43 4824 0.806 3.718 4.679 0.0259 0.4691 -0.8528 35dop H80 4825 0.849 3.735 4.581 -1.5049 -0.0021 -1.6375 35dop H81 4826 0.825 3.808 4.737 -2.3354 -0.6038 1.8299 35dop C44 4827 0.655 3.697 4.673 0.0291 0.0886 0.0403 35dop H82 4828 0.623 3.622 4.601 0.9663 -1.9792 1.6363 35dop H83 4829 0.610 3.793 4.649 1.0810 0.8286 0.8886 35dop H84 4830 0.621 3.676 4.775 -1.4073 1.0469 -0.2148 36dop C18 4831 2.600 3.157 3.165 -0.8765 -0.1591 -0.4522 36dop H31 4832 2.622 3.080 3.091 -1.0502 -0.6276 -0.0237 36dop H32 4833 2.664 3.243 3.146 0.1786 -0.3587 1.7947 36dop H33 4834 2.497 3.190 3.154 -0.6887 0.9190 0.7671 36dop C17 4835 2.625 3.107 3.310 0.3815 -0.4754 -0.1564 36dop H29 4836 2.608 3.193 3.376 -2.9427 0.2737 -1.7505 36dop H30 4837 2.555 3.028 3.335 0.6381 -0.3153 1.1181 36dop C16 4838 2.768 3.055 3.314 0.6261 -0.1072 0.3330 36dop H27 4839 2.785 2.987 3.230 -2.1654 -1.1562 0.5040 36dop H28 4840 2.843 3.133 3.301 2.2978 -1.4892 1.0914 36dop C15 4841 2.791 2.974 3.445 0.0824 0.7759 -0.2657 36dop H25 4842 2.827 3.034 3.528 -0.0172 -2.5933 2.4359 36dop H26 4843 2.701 2.930 3.490 -0.8405 2.4573 -0.3883 36dop C14 4844 2.896 2.864 3.422 -0.5354 0.5370 0.4609 36dop H23 4845 2.848 2.803 3.345 0.3402 1.0065 -0.4779 36dop H24 4846 2.995 2.896 3.390 0.0728 -1.1437 0.5187 36dop C13 4847 2.906 2.781 3.547 -0.4969 0.8066 -0.5482 36dop H21 4848 2.924 2.834 3.640 0.6562 0.1209 -0.3592 36dop H22 4849 2.816 2.720 3.553 -1.3989 2.2962 2.3409 36dop C12 4850 3.036 2.689 3.546 0.5436 -0.2612 0.0345 36dop H19 4851 3.052 2.642 3.449 3.4537 -1.5688 1.0304 36dop H20 4852 3.125 2.751 3.552 0.6144 -0.1280 -1.9196 36dop C11 4853 3.048 2.588 3.659 -0.8717 -0.0519 0.3514 36dop H17 4854 3.027 2.632 3.757 -1.5264 -2.3813 1.3126 36dop H18 4855 2.963 2.520 3.651 -0.9912 0.2049 -0.6950 36dop C10 4856 3.184 2.511 3.666 0.2538 -0.5018 0.1169 36dop H16 4857 3.184 2.426 3.600 -0.8501 -0.7440 0.4097 36dop C9 4858 3.288 2.537 3.753 -0.0111 -0.1329 0.4162 36dop H15 4859 3.375 2.472 3.744 0.2007 0.2959 -0.8892 36dop C8 4860 3.306 2.650 3.844 0.4071 0.2738 0.5958 36dop H13 4861 3.387 2.710 3.800 -0.0542 0.7974 0.4470 36dop H14 4862 3.222 2.720 3.842 0.9112 0.8906 0.5910 36dop C7 4863 3.335 2.626 3.995 -0.6053 0.5282 0.5095 36dop H11 4864 3.427 2.568 4.009 -0.2748 1.1184 0.8438 36dop H12 4865 3.354 2.718 4.051 0.8185 0.2601 0.5226 36dop C6 4866 3.223 2.539 4.059 -0.6144 -0.1884 0.7205 36dop H9 4867 3.125 2.586 4.048 0.1465 1.0202 -2.0187 36dop H10 4868 3.214 2.452 3.994 0.5953 0.8583 -0.9646 36dop C5 4869 3.255 2.500 4.196 -1.0010 1.2043 0.1733 36dop H7 4870 3.179 2.427 4.225 0.6094 -1.0875 -1.0405 36dop H8 4871 3.346 2.440 4.209 -1.2274 0.9152 0.4439 36dop C4 4872 3.266 2.608 4.299 0.2487 0.5571 -0.6814 36dop H5 4873 3.356 2.664 4.276 1.2646 -0.6772 0.1366 36dop H6 4874 3.179 2.674 4.294 -1.0040 -1.0107 -0.7317 36dop C3 4875 3.287 2.555 4.449 -0.4954 0.7853 0.3667 36dop H3 4876 3.353 2.471 4.466 -0.2435 1.0660 0.8149 36dop H4 4877 3.335 2.635 4.506 2.9122 0.5965 -1.9484 36dop C2 4878 3.151 2.507 4.506 -0.0373 -0.1417 0.1397 36dop H1 4879 3.099 2.601 4.521 -1.8034 -0.9272 -0.8099 36dop H2 4880 3.089 2.442 4.444 1.1451 -1.2499 0.0784 36dop C1 4881 3.158 2.458 4.638 0.5573 0.2652 -0.2365 36dop O1 4882 3.256 2.406 4.693 0.0275 0.1032 -0.0868 36dop O7 4883 3.040 2.468 4.700 -0.1355 -0.1277 -0.1388 36dop C26 4884 3.012 2.416 4.828 -0.2381 0.0031 -0.3121 36dop H50 4885 2.904 2.423 4.841 -0.5260 -0.6075 -2.0890 36dop H51 4886 3.042 2.311 4.829 0.9372 0.2810 -1.9896 36dop C25 4887 3.086 2.491 4.936 -0.0726 -0.1607 0.0329 36dop C24 4888 3.039 2.441 5.079 -0.6325 -0.3568 -0.0510 36dop O4 4889 3.131 2.500 5.175 -0.4058 -0.2393 0.0572 36dop P1 4890 3.129 2.439 5.323 -0.3395 -0.1340 0.1738 36dop O2 4891 3.008 2.469 5.405 0.1464 -0.0443 0.4458 36dop O3 4892 3.167 2.296 5.325 -0.3513 0.4034 -0.6466 36dop O5 4893 3.243 2.534 5.370 -0.1585 -0.2235 0.0322 36dop C23 4894 3.375 2.497 5.343 0.2729 -0.0930 0.5658 36dop C19 4895 3.469 2.583 5.420 -1.3278 0.1326 -0.5922 36dop N1 4896 3.445 2.596 5.565 -0.1258 0.0464 -0.1955 36dop C20 4897 3.464 2.462 5.623 -0.2085 1.0896 0.1478 36dop H36 4898 3.409 2.380 5.577 -1.5379 0.9760 1.8284 36dop H37 4899 3.570 2.447 5.601 -0.5786 -0.6520 -0.6175 36dop H38 4900 3.444 2.476 5.730 1.6953 2.9579 0.3343 36dop C21 4901 3.317 2.655 5.604 -0.5927 -0.1953 0.1676 36dop H39 4902 3.294 2.736 5.534 2.3388 -1.9162 -3.1459 36dop H40 4903 3.329 2.703 5.701 0.6393 1.6991 -0.8590 36dop H41 4904 3.238 2.580 5.608 -3.6180 2.6414 -1.2865 36dop C22 4905 3.547 2.687 5.627 0.1376 0.0551 -0.0513 36dop H42 4906 3.651 2.655 5.613 0.3784 0.2516 1.1911 36dop H43 4907 3.530 2.685 5.735 1.2788 -2.3160 0.1423 36dop H44 4908 3.527 2.793 5.608 2.3355 0.2303 -1.7714 36dop H34 4909 3.568 2.538 5.419 -0.6558 1.4733 0.8345 36dop H35 4910 3.463 2.686 5.386 1.6210 0.5850 -0.0296 36dop H45 4911 3.391 2.390 5.360 0.1760 -0.3448 -0.8333 36dop H46 4912 3.393 2.528 5.240 1.5186 2.5746 1.4858 36dop H47 4913 2.937 2.467 5.110 -0.4836 1.9885 -1.2619 36dop H48 4914 3.045 2.332 5.075 -4.6492 -0.7294 -1.0464 36dop H49 4915 3.194 2.475 4.930 -0.0980 0.0632 -1.6096 36dop O6 4916 3.056 2.634 4.923 0.3996 -0.5507 0.3188 36dop C27 4917 2.940 2.698 4.951 0.0782 -0.6360 0.1810 36dop O8 4918 2.846 2.656 5.011 -0.0913 0.7335 -0.2787 36dop C28 4919 2.945 2.846 4.921 -0.1311 0.1446 0.2401 36dop H52 4920 3.037 2.898 4.947 -1.1446 1.8142 0.6292 36dop H53 4921 2.865 2.898 4.975 -0.7942 -0.8390 0.2334 36dop C29 4922 2.928 2.850 4.771 0.1101 -0.8117 0.3827 36dop H54 4923 2.871 2.941 4.749 -3.1613 -1.7566 3.9628 36dop H55 4924 2.862 2.774 4.730 1.8866 -0.8802 -2.6202 36dop C30 4925 3.052 2.879 4.686 0.4830 -0.3413 -0.0229 36dop H56 4926 3.111 2.790 4.666 0.2249 0.0043 -2.5864 36dop H57 4927 3.117 2.959 4.724 -0.5329 1.5082 -1.9584 36dop C31 4928 3.003 2.917 4.548 -0.2227 -0.6158 -0.2179 36dop H58 4929 2.947 3.011 4.555 0.7650 -0.1210 1.7688 36dop H59 4930 2.936 2.839 4.510 -0.2567 -0.7941 0.1943 36dop C32 4931 3.116 2.938 4.446 -0.2337 -0.2778 -0.8187 36dop H60 4932 3.190 2.857 4.445 -0.6210 -0.6347 -0.7000 36dop H61 4933 3.165 3.027 4.485 1.4296 -0.8193 -1.5752 36dop C33 4934 3.066 2.973 4.305 0.7390 0.3548 -1.0641 36dop H62 4935 3.020 3.072 4.307 0.6608 0.3136 0.4063 36dop H63 4936 2.994 2.898 4.270 0.0440 0.4802 0.0198 36dop C34 4937 3.178 2.972 4.199 0.2017 -0.2629 -0.3104 36dop H64 4938 3.216 2.869 4.191 6.0906 1.4126 1.2715 36dop H65 4939 3.261 3.039 4.221 -1.1916 2.7095 -3.2330 36dop C35 4940 3.126 3.020 4.062 0.2912 -0.0145 -0.6065 36dop H66 4941 3.163 3.120 4.040 1.1693 -0.3613 -0.7775 36dop C36 4942 3.058 2.949 3.974 -0.0511 0.2564 -0.1910 36dop H67 4943 3.034 2.845 3.992 0.6400 0.1162 -0.0266 36dop C37 4944 3.018 3.000 3.835 -0.5947 0.9009 0.6560 36dop H68 4945 2.917 2.966 3.815 -0.0260 -0.5119 0.0329 36dop H69 4946 3.082 2.952 3.761 0.5221 0.2699 1.9827 36dop C38 4947 3.048 3.151 3.810 0.1150 0.4545 -0.3496 36dop H70 4948 3.156 3.162 3.817 0.2009 0.3129 -1.3771 36dop H71 4949 3.003 3.210 3.890 -0.5200 -2.3431 1.4941 36dop C39 4950 3.011 3.187 3.661 0.5690 -0.4882 -0.0478 36dop H72 4951 2.905 3.171 3.643 0.7586 -1.6577 -0.2335 36dop H73 4952 3.060 3.115 3.595 1.2507 -0.3070 0.2517 36dop C40 4953 3.067 3.326 3.617 0.1919 0.0327 0.9062 36dop H74 4954 3.173 3.311 3.599 -0.1020 -1.6305 0.2974 36dop H75 4955 3.036 3.402 3.688 -0.6683 0.5509 0.0143 36dop C41 4956 3.011 3.353 3.478 -0.0238 -0.9362 -1.0568 36dop H76 4957 2.909 3.391 3.491 1.1005 2.1028 -0.2830 36dop H77 4958 3.012 3.261 3.419 -0.5832 -2.0243 0.5656 36dop C42 4959 3.090 3.466 3.408 -0.4523 0.0454 -0.1891 36dop H78 4960 3.190 3.424 3.395 -0.5591 0.0715 -1.1246 36dop H79 4961 3.095 3.558 3.466 0.3977 -0.7733 1.1091 36dop C43 4962 3.039 3.517 3.275 0.3117 0.7205 -0.7135 36dop H80 4963 3.091 3.611 3.254 2.5207 -0.2068 0.3663 36dop H81 4964 2.932 3.543 3.280 -0.5236 -1.6310 -3.7141 36dop C44 4965 3.067 3.414 3.164 -0.1171 0.0641 0.5133 36dop H82 4966 2.996 3.332 3.176 0.5537 -0.5269 0.5860 36dop H83 4967 3.168 3.375 3.180 -0.2774 -1.0799 -1.0769 36dop H84 4968 3.043 3.465 3.071 1.0302 -2.3013 -1.2053 37dop C18 4969 2.872 4.244 2.886 -0.7684 0.4222 -0.2649 37dop H31 4970 2.949 4.199 2.949 0.1379 -0.6187 -2.0361 37dop H32 4971 2.859 4.348 2.914 0.5456 0.4778 0.2273 37dop H33 4972 2.914 4.247 2.785 1.9912 3.8466 0.8068 37dop C17 4973 2.734 4.176 2.894 -0.2463 0.5457 0.8639 37dop H29 4974 2.738 4.075 2.851 0.0242 0.0381 2.0489 37dop H30 4975 2.715 4.156 3.000 0.3730 0.3548 0.9371 37dop C16 4976 2.620 4.246 2.816 -0.7963 -0.4833 0.5307 37dop H27 4977 2.616 4.354 2.831 1.0829 -0.0150 -1.5827 37dop H28 4978 2.634 4.233 2.708 0.3190 0.9539 0.4750 37dop C15 4979 2.491 4.186 2.862 0.5984 0.4086 0.2962 37dop H25 4980 2.482 4.089 2.813 -1.9810 0.1156 1.1885 37dop H26 4981 2.488 4.170 2.970 -0.8367 -0.7770 0.1076 37dop C14 4982 2.367 4.289 2.850 -0.4692 -0.4334 -0.1746 37dop H23 4983 2.282 4.233 2.889 -1.8104 1.1129 -0.7913 37dop H24 4984 2.381 4.370 2.922 -2.0484 -0.1938 -0.1105 37dop C13 4985 2.338 4.336 2.709 0.3082 0.0825 0.5450 37dop H21 4986 2.423 4.387 2.665 1.0293 -0.9568 0.6962 37dop H22 4987 2.320 4.256 2.637 0.5300 -0.4013 1.0167 37dop C12 4988 2.220 4.440 2.704 -0.6853 0.1369 -0.7938 37dop H19 4989 2.132 4.383 2.735 -0.3492 0.7389 1.5221 37dop H20 4990 2.252 4.518 2.773 1.9326 -0.9954 -0.6107 37dop C11 4991 2.197 4.501 2.565 -0.0722 0.4663 1.1407 37dop H17 4992 2.106 4.561 2.567 0.8764 2.5871 -3.9371 37dop H18 4993 2.275 4.574 2.541 0.8541 -0.8183 0.0563 37dop C10 4994 2.193 4.401 2.450 0.3878 -0.2501 -0.0703 37dop H16 4995 2.293 4.362 2.432 0.1180 -0.5903 -0.9199 37dop C9 4996 2.097 4.372 2.366 -0.2489 -0.0286 -0.5393 37dop H15 4997 2.125 4.295 2.294 0.5658 -0.1118 -0.1395 37dop C8 4998 1.956 4.421 2.380 1.2040 -0.0565 -0.5398 37dop H13 4999 1.940 4.467 2.478 5.9966 -0.1597 0.5401 37dop H14 5000 1.924 4.495 2.305 -0.1990 1.8914 1.8151 37dop C7 5001 1.842 4.312 2.382 -0.3067 -0.5467 -0.4021 37dop H11 5002 1.875 4.240 2.457 -1.3065 -0.1168 0.4761 37dop H12 5003 1.749 4.353 2.422 0.3207 0.5169 0.0075 37dop C6 5004 1.828 4.254 2.241 0.3099 -0.2875 -0.2306 37dop H9 5005 1.822 4.334 2.167 2.4406 1.2977 1.1940 37dop H10 5006 1.915 4.193 2.217 -0.8183 -1.3094 -1.9377 37dop C5 5007 1.699 4.165 2.224 0.4205 0.5624 -0.3996 37dop H7 5008 1.688 4.087 2.299 -0.4303 -1.8091 -2.8248 37dop H8 5009 1.613 4.232 2.229 1.0133 1.3506 -0.5157 37dop C4 5010 1.701 4.098 2.086 0.1082 0.3026 -0.4088 37dop H5 5011 1.708 4.173 2.008 -0.9571 1.0219 0.1602 37dop H6 5012 1.778 4.021 2.085 -1.4676 -1.3571 -0.7771 37dop C3 5013 1.574 4.019 2.067 -0.5943 0.2210 -0.7011 37dop H3 5014 1.593 3.944 1.990 -0.8481 1.2360 -1.7789 37dop H4 5015 1.543 3.971 2.160 -0.9344 0.2295 -0.8067 37dop C2 5016 1.451 4.107 2.012 -0.2398 0.7765 -0.4938 37dop H1 5017 1.373 4.031 2.011 0.8613 -0.5128 2.3100 37dop H2 5018 1.424 4.184 2.084 0.3359 0.0288 0.5504 37dop C1 5019 1.480 4.161 1.875 -1.1138 -0.1376 -0.1963 37dop O1 5020 1.530 4.100 1.782 -0.0787 -0.0808 0.0361 37dop O7 5021 1.463 4.297 1.867 0.6254 0.2637 0.3423 37dop C26 5022 1.515 4.362 1.750 0.4779 -0.0882 0.0580 37dop H50 5023 1.623 4.345 1.740 0.8667 0.3042 2.7322 37dop H51 5024 1.468 4.335 1.656 0.6965 1.4276 -0.5183 37dop C25 5025 1.481 4.511 1.753 -0.3266 0.4981 0.6461 37dop C24 5026 1.547 4.583 1.631 0.5404 0.5147 -0.1242 37dop O4 5027 1.517 4.721 1.636 0.6010 -0.3054 -0.1087 37dop P1 5028 1.600 4.817 1.540 -0.0750 -0.0539 -0.3092 37dop O2 5029 1.740 4.777 1.536 -0.1737 -0.5317 0.7185 37dop O3 5030 1.562 4.799 1.396 0.2521 -0.5012 0.2233 37dop O5 5031 1.556 4.965 1.602 -0.6871 -0.2537 -0.1137 37dop C23 5032 1.420 5.010 1.600 -0.7836 -0.4680 0.1416 37dop C19 5033 1.406 5.140 1.679 -0.9770 -0.2787 -0.5730 37dop N1 5034 1.492 5.250 1.633 -0.1456 -0.0720 0.2381 37dop C20 5035 1.456 5.383 1.693 0.4312 -0.1023 0.6807 37dop H36 5036 1.352 5.403 1.666 0.9273 0.0377 -1.3368 37dop H37 5037 1.516 5.458 1.641 -1.3434 0.7296 -0.2784 37dop H38 5038 1.475 5.376 1.800 -1.1228 0.1264 0.9927 37dop C21 5039 1.490 5.271 1.486 0.2294 -0.2949 0.3981 37dop H39 5040 1.389 5.302 1.462 -0.6913 -1.8549 2.0524 37dop H40 5041 1.527 5.182 1.435 2.3102 0.4573 0.4770 37dop H41 5042 1.566 5.348 1.468 0.9453 -0.6654 1.6713 37dop C22 5043 1.631 5.241 1.684 -0.3018 -0.3877 0.4203 37dop H42 5044 1.680 5.153 1.642 -0.4233 -0.9704 1.4670 37dop H43 5045 1.633 5.230 1.793 -2.5365 1.1523 0.6967 37dop H44 5046 1.675 5.335 1.652 -0.4101 -0.6111 -0.4112 37dop H34 5047 1.307 5.183 1.661 -0.9583 -0.0174 -0.0858 37dop H35 5048 1.425 5.129 1.785 0.2177 -1.0977 -0.8556 37dop H45 5049 1.383 5.017 1.497 0.0303 -2.6181 -0.3352 37dop H46 5050 1.357 4.931 1.641 1.2389 -2.9080 -1.2078 37dop H47 5051 1.653 4.560 1.638 0.4260 -1.0967 -2.4590 37dop H48 5052 1.504 4.547 1.537 0.7102 -0.3479 0.1189 37dop H49 5053 1.373 4.508 1.742 -0.2038 -2.3098 -0.7706 37dop O6 5054 1.508 4.582 1.874 -0.5584 0.3533 -0.8288 37dop C27 5055 1.615 4.569 1.952 -0.3216 0.2706 -0.1454 37dop O8 5056 1.703 4.489 1.926 -0.1625 -1.1840 0.2483 37dop C28 5057 1.612 4.645 2.084 0.2956 -0.2699 -0.5679 37dop H52 5058 1.517 4.694 2.062 0.6788 -0.4876 -2.9455 37dop H53 5059 1.693 4.718 2.090 -0.7212 1.0478 -2.0908 37dop C29 5060 1.596 4.550 2.203 -0.0552 -0.3970 0.0936 37dop H54 5061 1.673 4.578 2.276 -1.8893 -0.7219 2.2845 37dop H55 5062 1.617 4.445 2.183 1.6248 -0.7675 3.1273 37dop C30 5063 1.453 4.558 2.277 0.1760 -0.4535 0.2229 37dop H56 5064 1.453 4.503 2.371 -2.1557 -1.9369 -0.5598 37dop H57 5065 1.382 4.508 2.211 0.3744 -0.5181 0.0553 37dop C31 5066 1.411 4.707 2.306 0.0352 -0.6113 -0.1618 37dop H58 5067 1.367 4.747 2.215 1.5084 -1.4801 -1.3009 37dop H59 5068 1.501 4.759 2.338 0.3393 -0.7424 -0.7894 37dop C32 5069 1.310 4.711 2.424 -0.1525 -0.0718 -0.0339 37dop H60 5070 1.358 4.661 2.508 -0.0268 -0.6781 -0.4678 37dop H61 5071 1.230 4.646 2.388 -0.7645 0.2148 0.7815 37dop C33 5072 1.254 4.854 2.461 -0.3864 -0.1700 -0.1686 37dop H62 5073 1.192 4.882 2.375 -0.3371 1.1520 0.2071 37dop H63 5074 1.325 4.937 2.464 -0.3259 -0.1872 -0.9093 37dop C34 5075 1.160 4.850 2.587 1.3644 0.2398 -0.2317 37dop H64 5076 1.082 4.774 2.581 0.7213 0.7632 1.0852 37dop H65 5077 1.100 4.940 2.604 2.1331 0.7815 -0.3128 37dop C35 5078 1.243 4.819 2.710 -0.0896 -0.1714 -0.0019 37dop H66 5079 1.231 4.715 2.743 2.1906 -0.2458 0.7693 37dop C36 5080 1.313 4.900 2.787 0.1343 0.6034 0.7441 37dop H67 5081 1.366 4.860 2.872 1.8619 1.4844 0.1390 37dop C37 5082 1.323 5.052 2.759 -0.4889 -0.4427 0.9182 37dop H68 5083 1.265 5.106 2.834 -1.1699 0.4497 -0.2044 37dop H69 5084 1.288 5.084 2.660 -0.7753 -0.4396 1.0210 37dop C38 5085 1.467 5.102 2.765 -0.4630 -0.4909 0.0126 37dop H70 5086 1.525 5.044 2.693 -2.4311 -1.6353 -0.7108 37dop H71 5087 1.511 5.091 2.865 -1.3217 0.2494 0.4864 37dop C39 5088 1.468 5.248 2.726 0.5987 -0.6826 -0.0379 37dop H72 5089 1.404 5.271 2.641 0.7386 -0.8562 -0.1910 37dop H73 5090 1.568 5.265 2.686 -0.3433 0.1216 -2.2244 37dop C40 5091 1.429 5.337 2.844 0.2233 -1.0674 -0.8460 37dop H74 5092 1.480 5.295 2.931 2.3991 -0.0622 -1.5846 37dop H75 5093 1.321 5.325 2.858 0.3999 -1.0924 0.6611 37dop C41 5094 1.468 5.488 2.839 -0.2165 1.0290 -0.2803 37dop H76 5095 1.400 5.532 2.766 -0.5435 1.1294 0.0832 37dop H77 5096 1.569 5.507 2.802 0.1007 -0.1926 -0.0918 37dop C42 5097 1.460 5.561 2.978 0.7163 0.2294 -0.6121 37dop H78 5098 1.507 5.509 3.062 2.2641 -0.2894 -1.7521 37dop H79 5099 1.355 5.566 3.008 0.5133 -0.4594 -1.1796 37dop C43 5100 1.521 5.699 2.958 0.4001 0.2220 0.1639 37dop H80 5101 1.470 5.733 2.868 2.4211 3.0560 -0.0581 37dop H81 5102 1.624 5.687 2.924 0.0070 -1.6282 -0.4973 37dop C44 5103 1.498 5.801 3.078 0.5940 -0.4048 0.1659 37dop H82 5104 1.521 5.758 3.175 0.2996 -0.8433 0.0405 37dop H83 5105 1.395 5.834 3.088 0.9558 0.6809 0.4784 37dop H84 5106 1.556 5.892 3.064 1.4860 -0.9499 0.2252 38dop C18 5107 2.371 0.339 3.638 0.4376 -0.2447 0.2152 38dop H31 5108 2.434 0.258 3.676 0.5394 0.3763 1.3982 38dop H32 5109 2.279 0.335 3.696 -0.2286 1.0183 -0.7160 38dop H33 5110 2.427 0.432 3.648 -1.3622 0.6604 2.8483 38dop C17 5111 2.320 0.310 3.490 0.0939 0.8067 -0.3878 38dop H29 5112 2.403 0.263 3.437 -1.8486 0.0450 -2.9842 38dop H30 5113 2.241 0.235 3.490 -0.0076 0.9076 -1.0915 38dop C16 5114 2.270 0.430 3.403 -0.0708 0.4893 0.5841 38dop H27 5115 2.177 0.468 3.448 -1.8961 0.6265 -2.9608 38dop H28 5116 2.347 0.507 3.402 -0.9582 1.4051 0.8307 38dop C15 5117 2.235 0.384 3.251 -0.0210 -0.5007 -0.6702 38dop H25 5118 2.320 0.353 3.191 -0.4194 -0.4479 -1.2789 38dop H26 5119 2.163 0.301 3.246 0.3176 -0.7695 -1.2413 38dop C14 5120 2.173 0.516 3.187 -0.4684 0.3004 -0.9167 38dop H23 5121 2.089 0.558 3.242 0.8317 0.9440 0.6698 38dop H24 5122 2.253 0.589 3.176 -0.3860 0.2072 -0.9539 38dop C13 5123 2.129 0.476 3.041 -0.2372 0.5129 0.1438 38dop H21 5124 2.221 0.451 2.989 0.5530 -0.7308 2.0417 38dop H22 5125 2.074 0.382 3.049 -0.2029 0.5642 1.0751 38dop C12 5126 2.044 0.590 2.978 0.5635 0.9899 -0.1266 38dop H19 5127 1.961 0.630 3.036 -1.7272 -0.1230 -2.4382 38dop H20 5128 2.107 0.675 2.949 0.2285 0.8934 -1.1765 38dop C11 5129 1.982 0.536 2.849 -0.3392 0.8836 0.3549 38dop H17 5130 1.942 0.623 2.797 -0.3018 0.7342 0.0800 38dop H18 5131 2.054 0.482 2.788 -0.6914 -1.0132 1.5352 38dop C10 5132 1.876 0.443 2.879 -0.6694 0.0051 0.0304 38dop H16 5133 1.805 0.502 2.937 -0.4542 -1.4724 1.8915 38dop C9 5134 1.857 0.316 2.849 0.6546 -0.8423 0.6354 38dop H15 5135 1.762 0.276 2.881 -0.4320 0.7755 -0.4063 38dop C8 5136 1.948 0.217 2.776 -0.3638 -0.6672 -0.6499 38dop H13 5137 2.049 0.258 2.766 -0.4269 -0.3732 -0.1179 38dop H14 5138 1.947 0.128 2.840 0.1281 0.6428 1.2861 38dop C7 5139 1.891 0.178 2.637 -0.3443 -0.2767 0.0684 38dop H11 5140 1.969 0.115 2.593 -1.8305 -2.4270 0.3630 38dop H12 5141 1.803 0.115 2.653 -0.3777 0.3149 2.7635 38dop C6 5142 1.864 0.303 2.548 0.3584 0.6287 -0.4476 38dop H9 5143 1.782 0.365 2.585 0.7193 0.6662 0.3064 38dop H10 5144 1.952 0.367 2.553 1.4073 -0.8299 0.5153 38dop C5 5145 1.830 0.272 2.401 0.2064 0.2007 0.3183 38dop H7 5146 1.838 0.368 2.348 -0.9266 0.0669 -0.1098 38dop H8 5147 1.905 0.202 2.363 -1.5005 -1.1526 -0.6815 38dop C4 5148 1.690 0.203 2.387 0.6979 -0.4628 -0.2148 38dop H5 5149 1.687 0.108 2.440 -1.3415 -1.0154 -1.2025 38dop H6 5150 1.609 0.262 2.429 -0.2276 -1.9267 0.1308 38dop C3 5151 1.656 0.156 2.246 0.0987 -0.1048 -0.2506 38dop H3 5152 1.644 0.241 2.180 -1.2394 -1.2467 -1.5551 38dop H4 5153 1.741 0.098 2.210 0.6182 1.6423 -1.9817 38dop C2 5154 1.534 0.062 2.225 -0.1037 -0.0397 -0.5105 38dop H1 5155 1.558 -0.038 2.262 0.9272 0.1340 -0.6781 38dop H2 5156 1.445 0.098 2.277 -0.2028 1.5751 -1.7228 38dop C1 5157 1.496 0.053 2.076 -0.1857 -0.1177 0.0273 38dop O1 5158 1.507 0.143 2.000 0.1349 -0.2508 0.6465 38dop O7 5159 1.416 -0.052 2.058 0.1677 0.4521 0.1862 38dop C26 5160 1.343 -0.073 1.928 -0.2746 -0.4690 -0.6195 38dop H50 5161 1.294 0.018 1.892 1.3302 0.3835 -0.7254 38dop H51 5162 1.418 -0.109 1.858 -1.3067 -0.4001 -1.8061 38dop C25 5163 1.238 -0.191 1.949 -0.1203 0.7051 0.5488 38dop C24 5164 1.189 -0.246 1.811 0.1788 -0.3951 -1.1869 38dop O4 5165 1.130 -0.146 1.728 0.8550 -0.3550 0.1498 38dop P1 5166 1.047 -0.194 1.599 -0.3400 -0.0115 0.7799 38dop O2 5167 0.953 -0.299 1.639 -0.1849 0.8170 -0.9889 38dop O3 5168 0.982 -0.084 1.527 0.5590 -0.2664 0.2599 38dop O5 5169 1.163 -0.267 1.519 -0.3237 -0.6301 0.7946 38dop C23 5170 1.143 -0.309 1.385 -0.3111 -0.0987 0.8747 38dop C19 5171 1.282 -0.375 1.336 -0.1407 -0.5054 0.0425 38dop N1 5172 1.291 -0.400 1.189 0.2836 -0.0773 -0.1625 38dop C20 5173 1.435 -0.435 1.152 -0.1653 0.3728 -0.3549 38dop H36 5174 1.491 -0.355 1.200 -1.6452 1.4877 -0.3909 38dop H37 5175 1.458 -0.418 1.047 2.2041 -2.5877 -0.4390 38dop H38 5176 1.454 -0.536 1.189 -0.6918 0.5037 0.3101 38dop C21 5177 1.251 -0.278 1.116 0.2756 -0.2400 -0.5276 38dop H39 5178 1.260 -0.303 1.010 -2.4398 0.5182 -0.9978 38dop H40 5179 1.316 -0.193 1.142 1.0572 -0.5297 -1.4845 38dop H41 5180 1.146 -0.253 1.132 0.2151 -1.0856 0.5078 38dop C22 5181 1.199 -0.516 1.159 0.5478 -0.1048 -0.3817 38dop H42 5182 1.208 -0.537 1.053 -0.9688 -3.0979 -0.0303 38dop H43 5183 1.097 -0.487 1.187 0.4793 0.1815 -0.9174 38dop H44 5184 1.229 -0.605 1.216 -0.5168 1.2446 2.5121 38dop H34 5185 1.369 -0.317 1.368 -0.7173 -0.1878 1.0427 38dop H35 5186 1.297 -0.466 1.395 0.1104 0.6142 1.7495 38dop H45 5187 1.060 -0.375 1.361 0.0870 -0.3398 0.1342 38dop H46 5188 1.125 -0.218 1.328 3.5595 0.0727 -0.4100 38dop H47 5189 1.282 -0.282 1.768 0.9742 0.8690 -0.5902 38dop H48 5190 1.120 -0.328 1.832 -1.2033 1.3107 1.5683 38dop H49 5191 1.297 -0.263 2.006 -0.2350 0.6455 0.5929 38dop O6 5192 1.136 -0.148 2.033 -0.3492 0.1443 -0.4376 38dop C27 5193 1.056 -0.246 2.081 0.8943 -0.3839 0.3074 38dop O8 5194 1.059 -0.363 2.046 -0.2873 -0.1057 0.1968 38dop C28 5195 0.946 -0.186 2.170 -0.6737 -0.5734 -0.3479 38dop H52 5196 0.871 -0.146 2.100 -2.2430 -0.6422 1.2200 38dop H53 5197 0.991 -0.098 2.217 -0.9502 -0.2326 -0.7170 38dop C29 5198 0.884 -0.292 2.267 0.6644 0.7920 -0.6628 38dop H54 5199 0.959 -0.358 2.309 -1.1745 0.9945 3.3975 38dop H55 5200 0.808 -0.351 2.215 -1.2793 -0.1513 2.9061 38dop C30 5201 0.812 -0.221 2.385 0.0130 0.0210 -0.2686 38dop H56 5202 0.732 -0.153 2.357 -0.8386 -1.0228 -0.4374 38dop H57 5203 0.883 -0.162 2.443 -0.9639 -1.6473 2.8189 38dop C31 5204 0.761 -0.324 2.491 0.2086 -0.3994 -0.0938 38dop H58 5205 0.735 -0.275 2.585 -0.4135 -0.3755 -0.2689 38dop H59 5206 0.840 -0.398 2.503 -0.3875 -1.1094 -0.4495 38dop C32 5207 0.630 -0.393 2.449 -0.0822 0.6500 0.3945 38dop H60 5208 0.660 -0.463 2.370 1.0472 0.4380 0.9896 38dop H61 5209 0.556 -0.324 2.408 -2.9321 0.6514 4.8789 38dop C33 5210 0.565 -0.475 2.564 -0.5592 0.6577 -0.4077 38dop H62 5211 0.495 -0.549 2.522 1.8677 -1.4389 -1.0145 38dop H63 5212 0.510 -0.409 2.632 2.0230 1.7419 0.7385 38dop C34 5213 0.666 -0.543 2.652 0.1021 0.7659 0.3097 38dop H64 5214 0.620 -0.610 2.724 -0.7551 0.4468 -0.5153 38dop H65 5215 0.723 -0.466 2.705 0.9864 1.0748 -1.0266 38dop C35 5216 0.750 -0.643 2.574 -0.2162 -0.7053 -0.3141 38dop H66 5217 0.720 -0.664 2.472 0.7952 -0.8330 -0.5920 38dop C36 5218 0.861 -0.700 2.617 0.2660 -0.0268 0.1178 38dop H67 5219 0.917 -0.768 2.553 -0.1875 0.2041 -0.5356 38dop C37 5220 0.926 -0.672 2.753 0.4873 0.1836 -0.3113 38dop H68 5221 0.986 -0.757 2.784 1.1533 0.8041 0.1526 38dop H69 5222 0.859 -0.666 2.840 1.1874 -2.4946 0.4967 38dop C38 5223 1.018 -0.545 2.755 0.4264 -0.2621 0.1394 38dop H70 5224 0.950 -0.461 2.766 -0.5525 -0.9979 -0.1936 38dop H71 5225 1.082 -0.534 2.668 0.0581 -2.0613 -0.4016 38dop C39 5226 1.106 -0.528 2.883 0.5366 -0.5266 0.5391 38dop H72 5227 1.040 -0.541 2.969 -1.0926 -0.3065 -0.6468 38dop H73 5228 1.141 -0.424 2.884 1.6603 -0.7261 -3.4060 38dop C40 5229 1.229 -0.616 2.871 0.4982 -0.5545 -0.6841 38dop H74 5230 1.286 -0.578 2.786 -0.2369 -0.6422 -1.2268 38dop H75 5231 1.210 -0.723 2.857 0.6334 -0.8340 1.0747 38dop C41 5232 1.316 -0.607 2.997 0.2604 -0.4801 -0.2970 38dop H76 5233 1.277 -0.676 3.072 0.8747 -0.3878 0.1143 38dop H77 5234 1.312 -0.503 3.030 1.8978 -0.3482 -0.4650 38dop C42 5235 1.465 -0.642 2.972 0.0511 0.3345 -0.4337 38dop H78 5236 1.523 -0.567 2.919 1.1720 -0.8982 -0.9876 38dop H79 5237 1.465 -0.737 2.919 1.4281 -0.8103 1.5191 38dop C43 5238 1.530 -0.669 3.107 0.2877 0.9214 -0.0539 38dop H80 5239 1.501 -0.604 3.190 1.7651 -1.5395 2.5561 38dop H81 5240 1.636 -0.649 3.093 -0.2620 3.7159 -0.8534 38dop C44 5241 1.514 -0.821 3.148 1.0691 0.1721 -0.1904 38dop H82 5242 1.556 -0.838 3.248 1.5101 -1.0408 -0.5716 38dop H83 5243 1.557 -0.888 3.074 1.5426 0.8663 -0.5493 38dop H84 5244 1.407 -0.845 3.148 0.8795 0.8422 -1.9548 39dop C18 5245 3.171 4.755 3.713 -0.2354 -0.5267 -0.3200 39dop H31 5246 3.094 4.824 3.750 1.8314 2.5570 -1.3016 39dop H32 5247 3.258 4.765 3.778 -2.1365 -1.4858 2.5287 39dop H33 5248 3.139 4.651 3.722 -1.4637 -0.1223 0.2328 39dop C17 5249 3.199 4.802 3.573 0.7344 -0.0489 0.0671 39dop H29 5250 3.239 4.903 3.574 -2.7902 1.4999 0.3531 39dop H30 5251 3.270 4.734 3.525 1.1266 -0.3176 0.9966 39dop C16 5252 3.063 4.817 3.488 -0.1949 0.5953 -0.6577 39dop H27 5253 3.000 4.736 3.527 2.7308 -0.8533 1.5079 39dop H28 5254 3.019 4.907 3.532 2.0994 1.2782 0.4362 39dop C15 5255 3.097 4.844 3.342 0.3912 -0.4094 -1.0099 39dop H25 5256 3.165 4.930 3.337 -0.5006 0.3886 -0.0470 39dop H26 5257 3.159 4.765 3.301 1.7207 -1.3011 2.4227 39dop C14 5258 2.975 4.889 3.250 0.5316 0.3626 0.3688 39dop H23 5259 2.904 4.808 3.233 0.8519 0.0653 0.4599 39dop H24 5260 2.920 4.969 3.301 0.8523 3.0012 -3.0255 39dop C13 5261 3.024 4.945 3.114 -0.4181 -0.0179 0.2497 39dop H21 5262 3.098 5.025 3.124 -1.2763 0.8447 -0.1371 39dop H22 5263 3.079 4.867 3.060 1.1370 2.5964 -2.2779 39dop C12 5264 2.905 4.993 3.026 0.2031 0.5288 0.1316 39dop H19 5265 2.825 4.919 3.027 3.1139 -2.9514 -0.9670 39dop H20 5266 2.854 5.082 3.061 -1.8880 0.0236 -1.4051 39dop C11 5267 2.940 5.030 2.876 0.3427 0.2091 -0.2078 39dop H17 5268 2.969 4.941 2.820 0.0025 1.0655 -1.8166 39dop H18 5269 2.852 5.064 2.820 1.2028 0.3638 -1.5128 39dop C10 5270 3.052 5.137 2.866 -0.1497 -0.0610 -0.1447 39dop H16 5271 3.154 5.108 2.892 0.2072 1.9398 0.8478 39dop C9 5272 3.034 5.267 2.831 0.3345 -0.2213 0.3438 39dop H15 5273 3.121 5.330 2.815 1.1764 -1.5252 -0.4498 39dop C8 5274 2.898 5.328 2.792 0.2629 -0.5157 -0.4007 39dop H13 5275 2.811 5.274 2.830 -0.0272 0.6881 0.7051 39dop H14 5276 2.887 5.428 2.834 -2.1274 -0.0997 -1.8667 39dop C7 5277 2.901 5.337 2.637 0.0405 -1.4310 0.3995 39dop H11 5278 3.003 5.331 2.600 -0.3493 -3.8123 -0.4511 39dop H12 5279 2.851 5.247 2.601 1.0458 -1.6630 -0.4548 39dop C6 5280 2.836 5.476 2.588 -0.1805 0.2298 -0.2570 39dop H9 5281 2.740 5.469 2.641 1.6701 -0.8445 3.2660 39dop H10 5282 2.877 5.563 2.640 -0.3711 0.9985 -1.3623 39dop C5 5283 2.826 5.498 2.436 -0.1423 0.8974 0.4522 39dop H7 5284 2.923 5.500 2.386 0.2979 1.2548 1.3062 39dop H8 5285 2.764 5.423 2.385 -1.8629 2.5320 -0.0007 39dop C4 5286 2.760 5.632 2.405 0.9352 -0.3700 -0.2086 39dop H5 5287 2.662 5.626 2.453 0.7150 0.1333 -0.5841 39dop H6 5288 2.816 5.714 2.450 0.5659 0.2079 -0.7778 39dop C3 5289 2.752 5.660 2.256 0.2503 -0.1225 -0.0924 39dop H3 5290 2.853 5.657 2.215 0.2885 -0.9072 0.0451 39dop H4 5291 2.688 5.586 2.207 -0.5991 0.4318 0.1695 39dop C2 5292 2.677 5.793 2.233 -0.4748 -0.4692 0.3811 39dop H1 5293 2.590 5.787 2.298 -0.1668 -0.5193 0.7979 39dop H2 5294 2.736 5.873 2.278 -1.3751 0.3281 0.1745 39dop C1 5295 2.637 5.829 2.090 -0.3581 0.5801 -0.0044 39dop O1 5296 2.672 5.762 1.993 0.0211 -0.4106 -0.0363 39dop O7 5297 2.582 5.950 2.079 -0.1668 -0.0255 0.2823 39dop C26 5298 2.586 6.017 1.946 0.3685 0.6001 0.9525 39dop H50 5299 2.685 6.049 1.912 -0.5950 1.0271 -1.7412 39dop H51 5300 2.546 5.950 1.870 1.0772 2.8384 -1.5627 39dop C25 5301 2.494 6.142 1.942 -0.9279 -0.4516 -0.0010 39dop C24 5302 2.488 6.197 1.799 0.1765 -0.1409 0.1801 39dop O4 5303 2.621 6.213 1.744 0.2416 -0.4098 0.7539 39dop P1 5304 2.635 6.285 1.604 -0.7960 0.7596 0.0827 39dop O2 5305 2.678 6.167 1.522 0.1284 0.1209 0.3174 39dop O3 5306 2.526 6.362 1.548 0.1005 0.3791 0.1361 39dop O5 5307 2.761 6.376 1.635 -0.1380 -0.1006 -0.1011 39dop C23 5308 2.805 6.469 1.535 0.0051 -0.1171 -0.6648 39dop C19 5309 2.952 6.501 1.549 -0.5280 -0.4058 -0.1495 39dop N1 5310 2.987 6.564 1.679 -0.4236 0.2670 -0.6328 39dop C20 5311 2.985 6.455 1.784 0.3449 -0.1915 0.6071 39dop H36 5312 3.029 6.361 1.751 0.8479 0.0715 0.5170 39dop H37 5313 2.881 6.428 1.800 -0.2801 1.1580 -0.9043 39dop H38 5314 3.043 6.494 1.867 3.3113 -0.7358 -1.0529 39dop C21 5315 2.894 6.679 1.724 0.9904 0.4981 -0.4424 39dop H39 5316 2.886 6.753 1.644 0.9121 2.1706 1.0529 39dop H40 5317 2.928 6.723 1.818 1.9952 -1.8721 0.3833 39dop H41 5318 2.798 6.633 1.747 1.3382 -0.0720 -0.0844 39dop C22 5319 3.124 6.628 1.672 -0.5413 0.2053 0.0239 39dop H42 5320 3.191 6.553 1.631 -1.8494 -0.6950 -0.5065 39dop H43 5321 3.156 6.651 1.774 1.7204 0.0041 -0.5796 39dop H44 5322 3.110 6.715 1.607 2.7462 -1.8334 -3.8235 39dop H34 5323 3.024 6.419 1.542 0.3597 0.4373 -1.3309 39dop H35 5324 2.976 6.573 1.471 -0.7426 -0.2551 -0.0763 39dop H45 5325 2.788 6.415 1.442 0.5060 -1.3242 -0.0811 39dop H46 5326 2.738 6.554 1.543 0.0365 -0.2439 1.5047 39dop H47 5327 2.429 6.139 1.728 0.5007 -0.6225 0.2970 39dop H48 5328 2.437 6.293 1.802 -1.1770 -0.8330 0.2576 39dop H49 5329 2.393 6.105 1.963 -0.3743 -1.8227 0.3568 39dop O6 5330 2.550 6.252 2.026 -1.4539 0.1485 0.1557 39dop C27 5331 2.472 6.358 2.051 0.3365 0.0982 0.7408 39dop O8 5332 2.351 6.362 2.039 0.3242 0.1109 0.2519 39dop C28 5333 2.551 6.475 2.107 0.5895 0.2036 0.0980 39dop H52 5334 2.498 6.565 2.076 0.7391 1.1430 2.3611 39dop H53 5335 2.650 6.482 2.061 -0.8271 1.3156 -2.9992 39dop C29 5336 2.557 6.483 2.266 -0.4679 -0.0851 0.1391 39dop H54 5337 2.605 6.578 2.287 -2.6267 0.8028 1.3765 39dop H55 5338 2.630 6.409 2.300 1.7141 1.6954 -0.4469 39dop C30 5339 2.414 6.474 2.335 0.1888 -0.7460 -0.3151 39dop H56 5340 2.368 6.376 2.327 -0.0510 -0.6723 0.1427 39dop H57 5341 2.349 6.540 2.277 0.9909 0.4778 0.1264 39dop C31 5342 2.427 6.544 2.479 0.4166 -0.1178 -0.3959 39dop H58 5343 2.439 6.652 2.468 3.5210 -0.3011 0.2489 39dop H59 5344 2.515 6.501 2.526 2.0168 -1.2620 -4.0524 39dop C32 5345 2.308 6.503 2.562 0.7982 -0.1950 -0.3911 39dop H60 5346 2.307 6.395 2.576 -2.0077 -0.4587 -1.9082 39dop H61 5347 2.216 6.517 2.504 0.6357 0.6897 0.0639 39dop C33 5348 2.295 6.573 2.694 -0.0108 -0.5355 0.2187 39dop H62 5349 2.313 6.680 2.691 0.9513 -0.6897 -2.5647 39dop H63 5350 2.380 6.532 2.749 -0.6539 -1.2281 0.7336 39dop C34 5351 2.164 6.556 2.768 -0.2787 -0.8295 -0.4072 39dop H64 5352 2.119 6.459 2.747 -1.5918 -0.3088 -0.0710 39dop H65 5353 2.098 6.634 2.729 1.4895 0.0730 -1.7190 39dop C35 5354 2.184 6.575 2.918 -0.2245 -0.2260 -0.7905 39dop H66 5355 2.231 6.492 2.970 2.4955 1.1506 -0.8519 39dop C36 5356 2.148 6.681 2.992 0.2204 -0.5484 0.3287 39dop H67 5357 2.166 6.680 3.100 0.0559 1.2064 0.4017 39dop C37 5358 2.094 6.810 2.941 0.4450 0.5858 0.3246 39dop H68 5359 2.008 6.845 2.999 0.4922 2.1989 -0.5579 39dop H69 5360 2.066 6.801 2.836 -0.4601 -0.2067 0.6151 39dop C38 5361 2.204 6.918 2.956 -0.7150 -0.1297 0.2271 39dop H70 5362 2.302 6.877 2.929 0.4907 0.8409 2.7879 39dop H71 5363 2.227 6.943 3.060 2.2488 -1.9634 0.1472 39dop C39 5364 2.179 7.045 2.869 -0.2525 0.1674 0.1051 39dop H72 5365 2.141 7.009 2.773 -2.1871 1.3344 0.3686 39dop H73 5366 2.274 7.097 2.858 0.3476 -0.4752 2.0549 39dop C40 5367 2.065 7.138 2.933 -0.2310 0.2089 0.0236 39dop H74 5368 2.097 7.165 3.033 0.6115 1.4646 -0.5655 39dop H75 5369 1.974 7.079 2.948 0.1668 -0.5229 -0.3349 39dop C41 5370 2.028 7.249 2.826 0.6326 0.4773 0.2112 39dop H76 5371 1.988 7.196 2.739 1.6980 -2.4197 1.3633 39dop H77 5372 2.126 7.294 2.806 1.8215 -1.1241 2.0660 39dop C42 5373 1.928 7.360 2.883 -0.2208 -0.0315 -0.1019 39dop H78 5374 1.962 7.395 2.981 -1.5360 -0.8049 0.6702 39dop H79 5375 1.838 7.306 2.914 0.5409 -2.4030 -1.7253 39dop C43 5376 1.903 7.484 2.798 0.6454 0.1161 -0.4805 39dop H80 5377 1.848 7.453 2.709 0.3704 1.0071 -0.6298 39dop H81 5378 1.995 7.528 2.762 1.2419 -1.2999 -0.7610 39dop C44 5379 1.802 7.578 2.874 0.2766 0.4723 -0.3798 39dop H82 5380 1.844 7.641 2.954 -1.0590 0.0031 0.7229 39dop H83 5381 1.720 7.526 2.924 0.3909 0.4172 -0.2459 39dop H84 5382 1.754 7.638 2.797 0.3616 -1.1933 -1.7796 40dop C18 5383 3.302 0.464 2.362 0.5751 0.9398 0.6129 40dop H31 5384 3.333 0.477 2.258 0.0197 -4.0085 -0.4162 40dop H32 5385 3.205 0.414 2.372 -1.1096 3.1893 -2.5395 40dop H33 5386 3.379 0.404 2.409 -0.3846 -1.1701 -0.3841 40dop C17 5387 3.292 0.606 2.429 -0.1976 0.8943 -0.1611 40dop H29 5388 3.328 0.595 2.532 0.1127 -0.4969 -0.3943 40dop H30 5389 3.363 0.666 2.372 1.2164 -0.3440 0.2553 40dop C16 5390 3.146 0.659 2.432 -0.6089 -0.4121 -0.4203 40dop H27 5391 3.100 0.661 2.333 -1.1036 -1.6280 -0.2297 40dop H28 5392 3.093 0.583 2.488 -2.0955 0.8929 0.0226 40dop C15 5393 3.139 0.799 2.501 0.7547 -0.0046 -0.1129 40dop H25 5394 3.203 0.866 2.443 -0.7284 -0.5600 -2.5979 40dop H26 5395 3.041 0.845 2.486 -0.2309 -1.5648 1.1605 40dop C14 5396 3.172 0.795 2.651 -0.4992 0.3174 -0.4230 40dop H23 5397 3.097 0.749 2.716 1.1585 -0.3302 1.1032 40dop H24 5398 3.268 0.748 2.673 -1.1616 -0.6360 0.5358 40dop C13 5399 3.170 0.939 2.709 0.3998 0.7773 0.3039 40dop H21 5400 3.072 0.981 2.686 -1.3754 -1.9903 2.1262 40dop H22 5401 3.169 0.924 2.817 -0.6847 0.1131 0.2193 40dop C12 5402 3.297 1.019 2.669 1.0606 -0.3364 0.9102 40dop H19 5403 3.386 0.955 2.665 1.9474 0.8794 0.2670 40dop H20 5404 3.277 1.053 2.567 1.2115 -0.4995 0.8276 40dop C11 5405 3.323 1.145 2.753 0.6188 0.5798 -0.5013 40dop H17 5406 3.237 1.212 2.757 -0.9220 -1.2627 4.7948 40dop H18 5407 3.327 1.123 2.860 -0.0983 3.1720 0.1307 40dop C10 5408 3.440 1.227 2.709 0.0944 -0.3621 -0.4479 40dop H16 5409 3.540 1.185 2.707 0.2447 -0.0067 -0.4953 40dop C9 5410 3.431 1.356 2.673 0.3071 -0.2579 0.0855 40dop H15 5411 3.520 1.410 2.644 -0.3380 0.9135 0.2239 40dop C8 5412 3.311 1.447 2.670 0.1203 0.1546 -1.0623 40dop H13 5413 3.228 1.410 2.731 0.6952 -0.9242 -0.9136 40dop H14 5414 3.348 1.542 2.709 3.3721 -1.7791 1.0698 40dop C7 5415 3.253 1.464 2.530 -0.6604 -0.0901 0.0311 40dop H11 5416 3.177 1.542 2.541 -2.5308 -1.8246 -0.1249 40dop H12 5417 3.330 1.492 2.458 -2.3133 1.0177 -1.3981 40dop C6 5418 3.178 1.350 2.468 -0.1560 -0.4761 -0.3786 40dop H9 5419 3.238 1.259 2.458 -0.7476 -1.0015 0.6896 40dop H10 5420 3.097 1.312 2.531 -1.8443 -0.0846 -2.2296 40dop C5 5421 3.113 1.396 2.341 -0.2838 0.0324 0.0111 40dop H7 5422 3.036 1.468 2.369 -1.3129 -0.4102 -1.5185 40dop H8 5423 3.169 1.442 2.259 -0.4196 -0.0752 -0.1411 40dop C4 5424 3.042 1.279 2.265 0.3124 -0.8580 0.5794 40dop H5 5425 3.117 1.210 2.227 -1.4012 -2.3726 -0.1909 40dop H6 5426 2.986 1.219 2.337 -3.5007 1.5441 -0.1422 40dop C3 5427 2.963 1.320 2.139 -0.9544 0.0707 -0.0496 40dop H3 5428 2.898 1.406 2.157 0.4479 0.8900 1.4025 40dop H4 5429 3.040 1.350 2.068 0.2147 -1.1323 0.6588 40dop C2 5430 2.883 1.204 2.079 -0.4650 0.0401 0.0641 40dop H1 5431 2.800 1.182 2.146 -0.2431 0.5647 0.5128 40dop H2 5432 2.833 1.242 1.989 0.3613 -0.1271 -0.4817 40dop C1 5433 2.971 1.091 2.026 0.2996 0.4276 -0.2186 40dop O1 5434 3.040 1.100 1.928 0.0329 0.1442 0.3977 40dop O7 5435 2.976 0.982 2.098 0.0719 0.2349 0.5889 40dop C26 5436 3.033 0.859 2.049 -0.1475 0.6678 0.1485 40dop H50 5437 3.012 0.776 2.118 -1.1110 0.1222 -0.7747 40dop H51 5438 2.971 0.824 1.966 2.0057 -1.3747 -0.7359 40dop C25 5439 3.190 0.866 2.034 -0.3347 0.6145 0.2842 40dop C24 5440 3.247 0.724 2.000 -0.1854 -0.9292 -0.0789 40dop O4 5441 3.383 0.741 1.955 -0.1423 0.5685 -0.1829 40dop P1 5442 3.402 0.767 1.801 -0.0740 0.3596 -0.0137 40dop O2 5443 3.291 0.835 1.732 0.4306 0.0167 -0.0939 40dop O3 5444 3.519 0.848 1.761 -0.0412 -0.2581 -0.5447 40dop O5 5445 3.417 0.615 1.749 -0.6653 0.0244 -0.1879 40dop C23 5446 3.303 0.539 1.729 -0.3366 0.0795 0.0131 40dop C19 5447 3.335 0.405 1.658 -0.5606 0.0240 -1.2737 40dop N1 5448 3.344 0.411 1.507 0.2600 -0.2011 -0.0543 40dop C20 5449 3.369 0.276 1.451 -0.6568 0.0643 0.1444 40dop H36 5450 3.346 0.286 1.345 0.3386 -1.1620 -0.2193 40dop H37 5451 3.302 0.202 1.495 2.1752 -0.6509 3.8010 40dop H38 5452 3.473 0.248 1.471 -1.1767 -1.8640 0.4067 40dop C21 5453 3.460 0.485 1.455 -0.6341 0.5052 -0.4510 40dop H39 5454 3.472 0.585 1.495 2.4725 -0.2790 0.8717 40dop H40 5455 3.439 0.492 1.348 -3.7010 2.0987 0.1674 40dop H41 5456 3.550 0.432 1.487 -1.9399 -0.4701 1.7953 40dop C22 5457 3.218 0.470 1.447 0.1293 -0.2988 0.4018 40dop H42 5458 3.215 0.576 1.472 0.2463 -0.2756 0.3152 40dop H43 5459 3.149 0.410 1.507 -0.3607 -1.3397 -1.1469 40dop H44 5460 3.207 0.456 1.340 -2.6451 -0.7768 0.6729 40dop H34 5461 3.425 0.357 1.698 -1.2815 -2.5817 -2.5387 40dop H35 5462 3.247 0.346 1.684 -2.3144 2.6270 -0.9670 40dop H45 5463 3.261 0.527 1.829 0.1988 2.3257 0.5461 40dop H46 5464 3.231 0.594 1.668 1.5796 2.2626 -0.3880 40dop H47 5465 3.254 0.664 2.091 1.0293 -2.5322 -1.1522 40dop H48 5466 3.175 0.673 1.936 -1.6901 0.3661 0.5192 40dop H49 5467 3.205 0.930 1.946 1.0315 2.7246 1.9568 40dop O6 5468 3.262 0.911 2.157 0.5405 0.4176 -0.3725 40dop C27 5469 3.360 0.999 2.143 -0.0180 -0.0094 0.6028 40dop O8 5470 3.377 1.065 2.039 0.0836 -0.0410 0.2168 40dop C28 5471 3.446 1.011 2.264 0.9844 -0.5457 0.5912 40dop H52 5472 3.510 0.922 2.267 2.9362 0.7931 0.2681 40dop H53 5473 3.379 1.010 2.351 -0.9881 0.8792 -0.8411 40dop C29 5474 3.534 1.140 2.274 -0.0110 0.3319 0.3915 40dop H54 5475 3.463 1.219 2.301 -1.3258 -0.4484 -0.6524 40dop H55 5476 3.580 1.170 2.180 -2.2012 1.5116 -0.3822 40dop C30 5477 3.647 1.119 2.374 -0.3260 -0.4384 0.0811 40dop H56 5478 3.720 1.043 2.348 -1.0737 -0.8641 -0.8494 40dop H57 5479 3.600 1.089 2.468 0.1149 -0.0934 0.4193 40dop C31 5480 3.704 1.259 2.404 0.0414 -0.5118 -0.3155 40dop H58 5481 3.626 1.326 2.440 1.9276 2.2024 -0.9644 40dop H59 5482 3.730 1.305 2.308 1.1950 0.2390 0.3314 40dop C32 5483 3.823 1.270 2.507 -0.1395 0.6570 -0.2017 40dop H60 5484 3.903 1.200 2.482 -0.5685 0.5625 -1.3849 40dop H61 5485 3.782 1.247 2.605 -1.1704 1.0266 -0.5302 40dop C33 5486 3.893 1.408 2.499 0.7575 0.2568 -0.1271 40dop H62 5487 3.821 1.488 2.515 0.5248 0.7786 -3.0789 40dop H63 5488 3.931 1.432 2.399 -1.4216 -0.2592 -1.1363 40dop C34 5489 4.007 1.410 2.599 -0.2608 -0.3783 0.7232 40dop H64 5490 4.078 1.330 2.575 -0.4935 -0.6779 1.0427 40dop H65 5491 3.979 1.384 2.701 0.5603 -1.8941 0.5858 40dop C35 5492 4.088 1.545 2.604 -0.4663 0.6345 -0.8839 40dop H66 5493 4.024 1.631 2.590 -1.7328 -0.2981 -0.9909 40dop C36 5494 4.221 1.560 2.616 -0.2928 0.3063 0.3074 40dop H67 5495 4.264 1.660 2.608 -0.2413 0.4001 1.5677 40dop C37 5496 4.316 1.451 2.656 0.0255 -0.2242 -0.2347 40dop H68 5497 4.303 1.355 2.606 2.1896 -0.7402 0.1050 40dop H69 5498 4.309 1.445 2.765 -1.4820 -0.4643 -0.3202 40dop C38 5499 4.459 1.482 2.628 -0.2577 -0.0039 0.6455 40dop H70 5500 4.520 1.416 2.690 0.4430 1.5990 1.7548 40dop H71 5501 4.483 1.578 2.675 1.5063 -0.3921 0.5941 40dop C39 5502 4.493 1.507 2.480 -0.2573 0.1284 -0.1473 40dop H72 5503 4.440 1.593 2.439 0.4594 -0.0839 -1.5799 40dop H73 5504 4.479 1.422 2.413 -0.3161 -2.6889 3.1679 40dop C40 5505 4.644 1.537 2.471 0.0508 0.3812 -0.3990 40dop H74 5506 4.669 1.633 2.518 -1.4305 0.1460 0.9691 40dop H75 5507 4.680 1.547 2.368 -0.1600 0.5535 -0.4550 40dop C41 5508 4.737 1.427 2.524 0.6309 0.1365 -0.4036 40dop H76 5509 4.701 1.333 2.483 0.6158 0.0627 -0.2210 40dop H77 5510 4.725 1.423 2.632 -0.1128 0.6853 -0.4560 40dop C42 5511 4.880 1.469 2.500 0.5929 -0.3948 -0.0160 40dop H78 5512 4.891 1.575 2.521 1.0617 -0.0625 -1.8094 40dop H79 5513 4.897 1.450 2.394 -0.4816 -1.7663 0.0194 40dop C43 5514 4.977 1.379 2.584 0.6919 0.3248 0.5366 40dop H80 5515 4.952 1.274 2.573 1.2803 0.2208 0.1343 40dop H81 5516 4.962 1.416 2.686 0.3488 2.3837 -0.1992 40dop C44 5517 5.118 1.386 2.530 -0.1059 -0.1608 -0.1525 40dop H82 5518 5.137 1.339 2.434 -1.9073 2.1872 -1.7637 40dop H83 5519 5.184 1.339 2.604 -0.5660 0.1433 0.4623 40dop H84 5520 5.148 1.490 2.517 0.7310 -0.6449 -2.5574 41dop C18 5521 2.407 2.152 2.614 -0.4609 0.4840 0.6361 41dop H31 5522 2.298 2.156 2.616 -0.9657 -4.7975 -0.5487 41dop H32 5523 2.447 2.211 2.532 2.9258 -2.6202 -0.2151 41dop H33 5524 2.450 2.198 2.703 3.8142 -1.9388 0.0662 41dop C17 5525 2.447 2.004 2.585 0.4129 0.3581 0.6914 41dop H29 5526 2.420 1.940 2.670 -0.2095 0.9388 0.9325 41dop H30 5527 2.395 1.951 2.505 0.6268 0.0800 0.7335 41dop C16 5528 2.602 2.009 2.564 -0.8208 -0.5626 -0.1802 41dop H27 5529 2.634 2.104 2.523 -3.5343 0.4709 -0.0836 41dop H28 5530 2.654 2.004 2.660 0.0858 -1.7430 -0.6973 41dop C15 5531 2.648 1.893 2.477 0.0395 -0.4845 -0.9048 41dop H25 5532 2.609 1.799 2.516 -0.9042 0.6163 0.9393 41dop H26 5533 2.596 1.912 2.383 -0.3453 -0.1086 -0.6179 41dop C14 5534 2.809 1.890 2.449 0.2955 -0.6393 -0.5277 41dop H23 5535 2.833 1.990 2.414 1.2306 -1.2645 -1.7277 41dop H24 5536 2.862 1.863 2.541 -0.7690 -2.2321 -0.3362 41dop C13 5537 2.843 1.783 2.344 0.5403 -0.0587 -0.1163 41dop H21 5538 2.949 1.760 2.336 0.1100 -1.6615 -1.8654 41dop H22 5539 2.791 1.693 2.377 0.0186 0.0467 -0.6430 41dop C12 5540 2.787 1.821 2.206 -0.4786 -0.2078 -0.0651 41dop H19 5541 2.678 1.827 2.209 -0.5320 -1.0424 2.4445 41dop H20 5542 2.830 1.916 2.172 -0.8600 -0.3870 -1.0608 41dop C11 5543 2.822 1.712 2.099 0.6789 0.5080 -0.6510 41dop H17 5544 2.803 1.612 2.137 1.5159 1.1134 1.5348 41dop H18 5545 2.760 1.708 2.009 1.2456 0.5920 -1.0508 41dop C10 5546 2.967 1.710 2.067 0.2301 -0.3968 0.3704 41dop H16 5547 2.999 1.606 2.072 -1.6624 -1.0840 -0.7069 41dop C9 5548 3.042 1.813 2.029 -0.0215 -0.2537 0.6857 41dop H15 5549 3.004 1.914 2.025 1.5414 0.4197 1.6297 41dop C8 5550 3.190 1.808 2.002 -0.8628 -0.6735 -0.2867 41dop H13 5551 3.215 1.767 1.904 -2.9333 0.8549 -1.5408 41dop H14 5552 3.219 1.913 1.998 -0.5476 -0.7584 -0.2661 41dop C7 5553 3.252 1.720 2.120 0.4191 -0.3176 0.8079 41dop H11 5554 3.201 1.730 2.216 1.3996 -1.3282 1.4682 41dop H12 5555 3.248 1.613 2.095 -0.3772 -0.3128 0.8699 41dop C6 5556 3.395 1.761 2.153 -0.0643 0.5983 0.2105 41dop H9 5557 3.449 1.752 2.059 1.7229 1.7205 1.0864 41dop H10 5558 3.403 1.865 2.185 -0.3839 0.5664 0.4057 41dop C5 5559 3.458 1.661 2.254 -0.2131 -0.3235 0.2590 41dop H7 5560 3.418 1.685 2.353 -0.6120 1.1463 -0.2322 41dop H8 5561 3.433 1.560 2.221 1.3825 -0.3720 -0.9296 41dop C4 5562 3.606 1.661 2.258 -0.2193 -0.0567 0.1447 41dop H5 5563 3.640 1.584 2.327 0.7398 2.0180 2.1088 41dop H6 5564 3.649 1.650 2.158 1.2306 2.0996 0.4870 41dop C3 5565 3.645 1.798 2.313 -0.0294 0.8268 -0.7395 41dop H3 5566 3.608 1.878 2.248 -1.6165 -0.5714 -1.6493 41dop H4 5567 3.611 1.811 2.416 -0.4934 1.4172 -0.9590 41dop C2 5568 3.791 1.825 2.331 -0.2789 1.0719 0.5469 41dop H1 5569 3.804 1.927 2.368 0.3953 1.5398 -0.8951 41dop H2 5570 3.846 1.755 2.395 -0.0328 -0.0396 -0.8128 41dop C1 5571 3.864 1.819 2.195 -0.0480 -0.3778 -0.2028 41dop O1 5572 3.839 1.901 2.111 0.0067 0.2231 0.5207 41dop O7 5573 3.931 1.708 2.184 -0.2741 0.3744 0.3890 41dop C26 5574 3.976 1.669 2.056 -0.2797 0.2696 -0.2693 41dop H50 5575 3.963 1.561 2.044 1.3818 -0.2634 2.0524 41dop H51 5576 3.916 1.728 1.986 0.8055 -0.0572 -1.5268 41dop C25 5577 4.133 1.703 2.041 -0.4053 0.0306 0.6944 41dop C24 5578 4.184 1.706 1.892 0.7515 -0.1354 0.1478 41dop O4 5579 4.309 1.776 1.895 1.0667 0.5304 0.3598 41dop P1 5580 4.409 1.766 1.769 -0.0372 -0.2012 0.0319 41dop O2 5581 4.500 1.656 1.762 -0.4275 -0.7958 -0.9660 41dop O3 5582 4.338 1.742 1.641 0.3321 0.0109 0.0151 41dop O5 5583 4.474 1.909 1.780 0.0494 0.2841 -0.3495 41dop C23 5584 4.615 1.924 1.773 -0.7193 -0.1060 -0.6823 41dop C19 5585 4.659 2.071 1.792 0.0737 -0.1767 0.0461 41dop N1 5586 4.802 2.096 1.832 0.1535 0.4064 -0.1890 41dop C20 5587 4.905 2.028 1.738 0.1495 -0.1584 0.4629 41dop H36 5588 4.887 2.060 1.636 1.3840 0.0509 0.3019 41dop H37 5589 4.899 1.920 1.756 -1.4572 0.0609 1.3846 41dop H38 5590 5.001 2.070 1.768 -0.3204 0.9098 0.5026 41dop C21 5591 4.808 2.033 1.977 0.1128 0.3365 -0.2091 41dop H39 5592 4.716 2.064 2.026 -0.0150 -0.7241 0.2568 41dop H40 5593 4.896 2.064 2.034 0.6518 -0.2590 -0.6957 41dop H41 5594 4.809 1.924 1.963 0.3107 0.4920 -1.6157 41dop C22 5595 4.832 2.236 1.832 -0.3426 0.0552 -0.4013 41dop H42 5596 4.927 2.262 1.879 -1.1108 0.2004 1.1151 41dop H43 5597 4.745 2.275 1.885 -0.2575 1.0498 -0.9531 41dop H44 5598 4.829 2.265 1.726 -0.1304 1.2177 -0.1060 41dop H34 5599 4.648 2.109 1.690 0.3076 0.1978 0.1577 41dop H35 5600 4.594 2.125 1.860 -0.9570 -0.5145 -0.6449 41dop H45 5601 4.654 1.853 1.846 -0.3009 1.3623 0.5710 41dop H46 5602 4.646 1.888 1.674 -0.2174 -2.0800 0.1563 41dop H47 5603 4.189 1.604 1.854 -1.0233 -0.3146 0.2897 41dop H48 5604 4.116 1.767 1.832 -0.7610 -2.0896 -0.2337 41dop H49 5605 4.140 1.803 2.085 -1.2472 0.5433 -0.2893 41dop O6 5606 4.216 1.612 2.117 0.0010 0.1782 -0.1189 41dop C27 5607 4.232 1.478 2.093 0.4601 -0.1572 0.7176 41dop O8 5608 4.171 1.419 2.002 0.0465 -0.4381 -0.1706 41dop C28 5609 4.306 1.402 2.203 -0.1540 0.0902 0.7316 41dop H52 5610 4.278 1.429 2.305 -3.9032 -0.7978 0.0911 41dop H53 5611 4.412 1.426 2.191 -1.0300 4.1370 -0.4785 41dop C29 5612 4.282 1.252 2.205 0.3715 0.2666 0.4632 41dop H54 5613 4.356 1.211 2.274 2.3394 0.8743 -1.2078 41dop H55 5614 4.279 1.196 2.111 1.4498 1.4007 -0.2762 41dop C30 5615 4.142 1.218 2.261 0.1245 -0.2391 -0.2974 41dop H56 5616 4.065 1.265 2.199 0.1483 -0.5378 -0.5525 41dop H57 5617 4.141 1.263 2.361 -1.3909 0.9875 -0.8259 41dop C31 5618 4.113 1.068 2.258 0.3943 0.3161 0.4785 41dop H58 5619 4.152 1.036 2.161 -0.8154 1.5633 -0.4541 41dop H59 5620 4.008 1.038 2.249 0.4754 0.6713 -3.5132 41dop C32 5621 4.179 0.998 2.375 -0.3457 0.8061 0.8978 41dop H60 5622 4.149 1.044 2.469 -1.5435 -1.3598 1.6477 41dop H61 5623 4.287 1.005 2.357 -0.5341 1.1203 -0.1470 41dop C33 5624 4.139 0.849 2.391 -0.2618 0.1897 0.0415 41dop H62 5625 4.164 0.784 2.307 -1.2505 0.2806 -0.3344 41dop H63 5626 4.031 0.833 2.395 -0.6545 1.5466 -2.6182 41dop C34 5627 4.196 0.788 2.518 -0.8364 0.1238 0.6369 41dop H64 5628 4.164 0.848 2.603 -3.6201 0.3752 -0.4838 41dop H65 5629 4.304 0.781 2.501 -0.3605 1.7325 2.6001 41dop C35 5630 4.141 0.644 2.538 -0.3502 -0.3585 0.6047 41dop H66 5631 4.154 0.584 2.449 1.0378 -1.0979 1.2708 41dop C36 5632 4.078 0.590 2.635 -1.2398 0.5987 -1.1415 41dop H67 5633 4.067 0.482 2.626 1.7831 0.2524 -1.8698 41dop C37 5634 4.055 0.650 2.776 0.0386 0.1222 -0.2019 41dop H68 5635 3.959 0.604 2.803 0.3884 -0.2935 0.3622 41dop H69 5636 4.049 0.759 2.783 0.0467 0.4484 -3.6418 41dop C38 5637 4.172 0.616 2.871 -0.1600 -0.5567 -1.1982 41dop H70 5638 4.271 0.615 2.826 0.2346 -1.0715 -0.3473 41dop H71 5639 4.160 0.510 2.895 1.4169 -0.8523 -1.6056 41dop C39 5640 4.182 0.705 3.000 -0.5949 0.0023 0.9815 41dop H72 5641 4.094 0.694 3.065 0.0131 0.4021 1.9004 41dop H73 5642 4.175 0.808 2.965 -0.3417 -0.0039 0.9086 41dop C40 5643 4.311 0.670 3.082 -0.3116 -0.1279 -0.8037 41dop H74 5644 4.339 0.757 3.143 1.0843 -0.9102 -0.2849 41dop H75 5645 4.395 0.664 3.013 -0.1390 0.9420 -0.7168 41dop C41 5646 4.314 0.544 3.171 -0.4320 0.2409 0.1299 41dop H76 5647 4.416 0.531 3.207 0.4337 3.1040 -0.9556 41dop H77 5648 4.281 0.450 3.127 -0.0887 -0.1535 0.7049 41dop C42 5649 4.228 0.573 3.294 -0.3595 0.0660 -0.7552 41dop H78 5650 4.131 0.604 3.255 -0.2775 -0.2336 -1.2147 41dop H79 5651 4.276 0.662 3.334 1.2064 -0.6220 -1.0240 41dop C43 5652 4.219 0.455 3.393 0.7513 -0.8111 -0.5736 41dop H80 5653 4.319 0.438 3.432 0.8295 2.3167 0.9292 41dop H81 5654 4.178 0.363 3.351 -0.5455 -0.5648 0.0867 41dop C44 5655 4.132 0.501 3.520 0.3054 0.4165 0.4687 41dop H82 5656 4.029 0.527 3.493 -0.4752 -3.9122 -1.6028 41dop H83 5657 4.184 0.584 3.568 -1.0993 2.6237 -1.5765 41dop H84 5658 4.106 0.410 3.574 -1.9376 0.7824 0.0888 42dop C18 5659 4.224 0.019 2.989 -0.2918 0.8225 -0.4568 42dop H31 5660 4.117 -0.003 2.994 -0.0722 -0.2574 -0.2688 42dop H32 5661 4.276 0.058 3.077 0.9890 -1.1301 -0.2787 42dop H33 5662 4.278 -0.072 2.962 0.2878 0.4386 1.7819 42dop C17 5663 4.248 0.117 2.875 0.5167 0.2426 0.9962 42dop H29 5664 4.225 0.073 2.777 1.5721 1.7862 0.0018 42dop H30 5665 4.186 0.206 2.887 -0.9494 -0.3898 -1.1501 42dop C16 5666 4.394 0.161 2.858 -0.5682 0.1724 -0.2953 42dop H27 5667 4.429 0.182 2.959 -1.9586 -0.0631 0.2497 42dop H28 5668 4.443 0.072 2.817 -0.4187 -0.5987 1.5039 42dop C15 5669 4.398 0.281 2.762 -0.0639 0.0526 0.0964 42dop H25 5670 4.328 0.362 2.784 0.5462 1.0660 -1.4893 42dop H26 5671 4.502 0.316 2.760 0.5987 -1.8322 -0.6520 42dop C14 5672 4.368 0.237 2.621 -0.4203 0.1710 0.0019 42dop H23 5673 4.376 0.128 2.614 1.0445 0.1668 1.3007 42dop H24 5674 4.270 0.271 2.586 0.3965 0.3914 -2.2200 42dop C13 5675 4.468 0.291 2.518 -0.3960 -0.1764 0.0072 42dop H21 5676 4.562 0.242 2.545 -0.0207 0.7514 0.4090 42dop H22 5677 4.441 0.241 2.424 3.9637 -0.8703 -1.1451 42dop C12 5678 4.475 0.443 2.492 0.3560 -0.3046 0.4847 42dop H19 5679 4.376 0.479 2.463 0.8314 0.3803 -0.3197 42dop H20 5680 4.498 0.496 2.584 0.8135 -0.6545 0.5709 42dop C11 5681 4.579 0.477 2.391 -0.3786 0.0304 0.3119 42dop H17 5682 4.574 0.586 2.384 0.8769 0.1490 1.0262 42dop H18 5683 4.680 0.448 2.417 -0.0248 -0.0167 -1.0500 42dop C10 5684 4.542 0.419 2.252 -0.0069 0.4057 0.0693 42dop H16 5685 4.438 0.436 2.226 -0.0985 -1.3297 -0.8342 42dop C9 5686 4.620 0.338 2.181 0.6406 0.3997 -0.5120 42dop H15 5687 4.577 0.284 2.097 -1.9729 -1.6639 1.9610 42dop C8 5688 4.761 0.292 2.209 -0.1507 0.1403 -0.7406 42dop H13 5689 4.822 0.286 2.119 -0.1626 -0.9558 -0.6784 42dop H14 5690 4.818 0.368 2.263 -2.2116 1.2282 0.0417 42dop C7 5691 4.757 0.158 2.288 0.5639 -0.2938 -0.0658 42dop H11 5692 4.692 0.170 2.375 -0.0837 -0.3225 -0.5374 42dop H12 5693 4.712 0.079 2.227 0.5498 -1.7050 1.7102 42dop C6 5694 4.899 0.093 2.330 0.1035 -0.0700 0.6493 42dop H9 5695 4.939 0.160 2.407 0.7186 -0.4544 0.6690 42dop H10 5696 4.886 0.003 2.390 0.8039 -0.8335 -0.3184 42dop C5 5697 4.999 0.063 2.214 0.4258 0.2402 -0.5759 42dop H7 5698 4.951 -0.013 2.151 -0.2470 2.2024 -2.5929 42dop H8 5699 5.012 0.150 2.149 -1.4496 0.4452 -0.7225 42dop C4 5700 5.130 0.013 2.268 -0.0348 -0.5491 0.3384 42dop H5 5701 5.196 0.097 2.292 0.1454 -0.5247 -0.2344 42dop H6 5702 5.113 -0.058 2.350 0.1171 -0.5076 0.4069 42dop C3 5703 5.201 -0.065 2.156 0.2334 0.1699 -0.9956 42dop H3 5704 5.139 -0.142 2.108 -0.4952 1.0128 -1.4278 42dop H4 5705 5.224 0.012 2.082 -0.2198 -0.1031 -1.4325 42dop C2 5706 5.337 -0.113 2.215 0.4447 -0.6956 -0.0077 42dop H1 5707 5.390 -0.026 2.255 0.9971 0.2079 -2.5105 42dop H2 5708 5.335 -0.179 2.301 -0.7892 0.1847 0.6723 42dop C1 5709 5.421 -0.195 2.115 0.5574 -0.0632 0.5609 42dop O1 5710 5.536 -0.166 2.099 -0.2882 -0.0509 -0.2010 42dop O7 5711 5.352 -0.298 2.057 0.0780 -0.0770 0.1035 42dop C26 5712 5.423 -0.381 1.968 -0.2003 0.4303 1.0829 42dop H50 5713 5.473 -0.317 1.895 -1.8883 1.7084 0.9826 42dop H51 5714 5.506 -0.431 2.017 -0.0038 -1.8997 -1.4169 42dop C25 5715 5.329 -0.482 1.898 0.9511 -0.5181 0.5585 42dop C24 5716 5.207 -0.420 1.837 0.7055 -0.1339 0.3668 42dop O4 5717 5.134 -0.515 1.759 -0.4082 0.3315 0.3413 42dop P1 5718 5.003 -0.484 1.667 0.1616 -0.4154 0.1605 42dop O2 5719 4.931 -0.359 1.700 -0.2851 -0.4700 -0.1839 42dop O3 5720 5.038 -0.486 1.520 0.3209 0.8771 -0.3237 42dop O5 5721 4.914 -0.608 1.706 0.1667 0.6182 1.2013 42dop C23 5722 4.926 -0.720 1.614 0.2425 0.9894 -0.2097 42dop C19 5723 5.058 -0.811 1.625 0.7596 0.0869 0.5523 42dop N1 5724 5.090 -0.878 1.491 0.4249 0.8556 -0.2915 42dop C20 5725 4.974 -0.970 1.448 0.0322 0.3875 -0.2580 42dop H36 5726 4.980 -1.052 1.521 1.5171 0.8503 0.1779 42dop H37 5727 4.994 -1.005 1.347 2.0783 -0.4376 0.3614 42dop H38 5728 4.877 -0.920 1.453 -0.2122 -0.0655 -0.3780 42dop C21 5729 5.218 -0.962 1.514 -0.0973 -0.0118 0.2491 42dop H39 5730 5.257 -0.999 1.419 0.3920 2.6078 -0.6702 42dop H40 5731 5.191 -1.042 1.583 0.1166 -0.0670 0.2669 42dop H41 5732 5.286 -0.897 1.568 -2.8567 1.9689 1.6304 42dop C22 5733 5.107 -0.775 1.383 -0.6120 0.1889 0.4029 42dop H42 5734 5.005 -0.743 1.363 -0.2186 2.6857 1.9031 42dop H43 5735 5.162 -0.819 1.299 -0.4668 -0.8003 1.0019 42dop H44 5736 5.162 -0.688 1.421 0.6583 -0.1189 -0.6440 42dop H34 5737 5.143 -0.749 1.654 0.6826 1.2701 -1.4876 42dop H35 5738 5.041 -0.888 1.700 -1.5821 -0.2364 -0.2317 42dop H45 5739 4.927 -0.684 1.511 0.7527 -1.8098 -1.2658 42dop H46 5740 4.833 -0.776 1.625 -0.0336 1.2281 -1.2540 42dop H47 5741 5.142 -0.381 1.916 0.1774 0.0172 -0.1342 42dop H48 5742 5.231 -0.338 1.768 0.3114 1.3770 1.9657 42dop H49 5743 5.383 -0.531 1.817 -0.8879 -0.3521 -0.8324 42dop O6 5744 5.288 -0.574 2.001 -0.1805 0.8686 -0.0964 42dop C27 5745 5.374 -0.672 2.031 -0.1490 0.0842 -0.0296 42dop O8 5746 5.489 -0.684 1.998 -0.0939 -0.0438 -0.7327 42dop C28 5747 5.313 -0.773 2.127 -0.0062 -0.0135 -0.2729 42dop H52 5748 5.364 -0.861 2.086 0.6700 0.5640 -0.7151 42dop H53 5749 5.205 -0.781 2.118 -0.4706 0.9966 3.1210 42dop C29 5750 5.350 -0.750 2.276 0.2909 -0.3720 0.3116 42dop H54 5751 5.277 -0.679 2.314 2.4109 0.8232 2.4613 42dop H55 5752 5.453 -0.712 2.277 -0.0181 0.5562 -0.5300 42dop C30 5753 5.334 -0.882 2.358 0.5653 0.0823 -0.1938 42dop H56 5754 5.393 -0.961 2.311 0.1674 -0.7583 0.6846 42dop H57 5755 5.232 -0.921 2.351 -0.5860 2.9533 -0.9313 42dop C31 5756 5.388 -0.858 2.503 0.0575 -0.1470 0.2474 42dop H58 5757 5.317 -0.791 2.553 -2.8358 -2.4928 -0.3978 42dop H59 5758 5.485 -0.811 2.490 0.1361 0.3746 2.3342 42dop C32 5759 5.386 -0.983 2.586 -0.4632 -0.2099 -0.3350 42dop H60 5760 5.443 -1.063 2.537 -0.6680 -0.5133 -0.0888 42dop H61 5761 5.285 -1.024 2.581 -0.3817 -0.8715 2.1871 42dop C33 5762 5.442 -0.969 2.734 -0.1440 0.1387 -0.2525 42dop H62 5763 5.424 -1.068 2.777 3.2930 0.8486 3.2891 42dop H63 5764 5.379 -0.897 2.786 1.6408 2.2437 -0.8330 42dop C34 5765 5.583 -0.925 2.749 0.4227 -0.1172 0.6808 42dop H64 5766 5.594 -0.875 2.845 -0.6421 -0.8553 1.1979 42dop H65 5767 5.609 -0.853 2.671 -0.2272 0.4683 0.9966 42dop C35 5768 5.687 -1.043 2.744 -0.0765 -0.4253 0.8427 42dop H66 5769 5.729 -1.059 2.645 -0.6330 0.8789 0.3656 42dop C36 5770 5.731 -1.114 2.841 0.3138 -0.4887 -0.1132 42dop H67 5771 5.801 -1.193 2.815 -0.4687 -0.7711 -1.4971 42dop C37 5772 5.665 -1.123 2.980 0.1261 -0.1881 0.2047 42dop H68 5773 5.654 -1.228 3.005 1.5593 -0.0347 1.6785 42dop H69 5774 5.563 -1.085 2.983 -0.4704 -1.6312 -0.9391 42dop C38 5775 5.757 -1.060 3.087 0.1171 -0.8000 0.2724 42dop H70 5776 5.842 -1.127 3.096 -0.0858 -0.8114 2.4887 42dop H71 5777 5.703 -1.054 3.182 -1.9569 1.1523 -0.9320 42dop C39 5778 5.820 -0.919 3.048 0.4344 0.2629 0.3469 42dop H72 5779 5.754 -0.849 2.995 0.8640 0.5967 0.2531 42dop H73 5780 5.894 -0.943 2.972 0.1848 -1.8963 0.7104 42dop C40 5781 5.890 -0.842 3.163 0.2308 -0.1949 -0.4385 42dop H74 5782 5.816 -0.838 3.243 2.0211 -0.1798 1.2939 42dop H75 5783 5.909 -0.742 3.125 -0.2179 -0.3763 -1.1480 42dop C41 5784 6.018 -0.907 3.222 -0.6602 0.2290 -0.2631 42dop H76 5785 6.105 -0.908 3.155 -0.0741 -0.3806 0.4808 42dop H77 5786 6.002 -1.009 3.259 -0.2544 -0.2251 -1.2845 42dop C42 5787 6.064 -0.819 3.341 -0.6921 0.1863 0.1664 42dop H78 5788 5.983 -0.802 3.413 0.7017 -0.0247 1.8710 42dop H79 5789 6.099 -0.724 3.300 -0.2286 0.9129 2.1211 42dop C43 5790 6.178 -0.883 3.420 0.5777 -0.5253 0.3090 42dop H80 5791 6.253 -0.949 3.376 -0.9186 -2.8673 1.0711 42dop H81 5792 6.139 -0.953 3.494 0.7644 -1.9554 -0.8930 42dop C44 5793 6.254 -0.784 3.498 -0.5965 0.0205 -0.1109 42dop H82 5794 6.314 -0.721 3.432 0.6111 -0.2132 0.7199 42dop H83 5795 6.311 -0.839 3.574 -3.3748 -3.7531 -0.4364 42dop H84 5796 6.190 -0.721 3.559 -0.3507 -0.9069 1.1535 43dop C18 5797 3.282 0.331 3.480 0.2527 0.1790 0.1134 43dop H31 5798 3.262 0.226 3.458 0.0409 0.3857 -0.6919 43dop H32 5799 3.232 0.349 3.576 0.9546 -0.4190 0.6044 43dop H33 5800 3.390 0.334 3.498 0.2322 -1.2876 0.6292 43dop C17 5801 3.221 0.436 3.389 -0.1322 0.1979 0.0949 43dop H29 5802 3.248 0.525 3.446 1.5315 -1.7662 2.6215 43dop H30 5803 3.267 0.441 3.291 -2.5185 -0.3125 -1.1324 43dop C16 5804 3.068 0.419 3.372 0.3084 0.8979 0.6601 43dop H27 5805 3.024 0.416 3.472 3.0122 -0.1053 1.8936 43dop H28 5806 3.036 0.512 3.326 2.0180 1.4719 0.5682 43dop C15 5807 3.031 0.305 3.272 0.1175 0.5746 -0.0294 43dop H25 5808 3.066 0.337 3.174 0.4792 2.4825 0.6737 43dop H26 5809 3.086 0.216 3.302 0.6409 1.7144 2.6597 43dop C14 5810 2.880 0.273 3.280 0.4761 -0.0782 0.8744 43dop H23 5811 2.848 0.179 3.234 -3.4887 2.1145 -1.4292 43dop H24 5812 2.834 0.275 3.379 -0.7650 1.9953 0.3116 43dop C13 5813 2.809 0.375 3.187 -0.4783 -0.9542 -0.7608 43dop H21 5814 2.826 0.472 3.235 0.0482 -1.4370 0.0652 43dop H22 5815 2.862 0.366 3.092 0.6437 -3.6995 0.0429 43dop C12 5816 2.666 0.340 3.152 0.0439 -0.3631 0.2620 43dop H19 5817 2.670 0.243 3.103 0.5342 -0.6061 0.7752 43dop H20 5818 2.604 0.341 3.242 1.2164 0.1144 1.0788 43dop C11 5819 2.597 0.447 3.067 0.0899 -0.0534 0.3608 43dop H17 5820 2.636 0.458 2.966 0.2861 -0.0820 0.4348 43dop H18 5821 2.490 0.428 3.061 0.2927 -1.3826 0.6495 43dop C10 5822 2.597 0.584 3.131 -0.3926 -0.3901 0.2846 43dop H16 5823 2.595 0.587 3.240 1.0028 0.5784 0.2992 43dop C9 5824 2.595 0.697 3.054 0.6460 -0.3504 -0.6014 43dop H15 5825 2.594 0.794 3.103 2.4705 -1.0706 1.0116 43dop C8 5826 2.601 0.711 2.903 0.1493 0.6471 -0.0073 43dop H13 5827 2.612 0.816 2.876 -0.2296 0.5893 -0.3958 43dop H14 5828 2.681 0.646 2.866 0.4587 0.9860 0.0552 43dop C7 5829 2.467 0.660 2.853 -0.3999 -0.1292 0.1786 43dop H11 5830 2.443 0.558 2.883 -2.6411 0.1225 -0.5243 43dop H12 5831 2.386 0.722 2.891 -2.1952 -1.9310 -0.4834 43dop C6 5832 2.461 0.663 2.704 -0.0699 -0.7152 0.4380 43dop H9 5833 2.448 0.768 2.678 1.1456 -0.3268 1.3061 43dop H10 5834 2.557 0.635 2.660 0.3253 -2.0032 2.0497 43dop C5 5835 2.339 0.592 2.648 0.2606 0.1971 -0.1104 43dop H7 5836 2.346 0.483 2.655 -0.6027 -0.0002 -1.9190 43dop H8 5837 2.260 0.622 2.717 0.3623 1.0335 -0.3419 43dop C4 5838 2.313 0.629 2.506 -0.4193 -0.1848 0.5894 43dop H5 5839 2.325 0.737 2.494 -2.0505 0.2996 2.7503 43dop H6 5840 2.387 0.573 2.449 -0.3242 2.5736 -2.2877 43dop C3 5841 2.167 0.596 2.462 -0.4070 0.0415 -0.0026 43dop H3 5842 2.163 0.491 2.433 1.3078 -0.2534 0.6949 43dop H4 5843 2.090 0.612 2.538 -0.9950 -0.1557 -0.5450 43dop C2 5844 2.115 0.668 2.341 1.3787 -0.5959 0.1744 43dop H1 5845 2.008 0.647 2.336 0.7300 2.5282 -1.1866 43dop H2 5846 2.122 0.777 2.353 1.8220 -0.7542 1.5599 43dop C1 5847 2.172 0.628 2.207 0.8483 0.2443 0.0943 43dop O1 5848 2.285 0.662 2.171 0.9863 0.3351 0.6105 43dop O7 5849 2.091 0.558 2.123 -0.2005 -0.6313 -0.3349 43dop C26 5850 2.117 0.559 1.974 -0.2041 -0.2808 -0.2013 43dop H50 5851 2.118 0.663 1.942 -1.4725 0.7051 2.6672 43dop H51 5852 2.211 0.512 1.944 0.8982 0.5799 1.7270 43dop C25 5853 2.002 0.486 1.905 0.3437 -0.3824 0.1463 43dop C24 5854 2.001 0.484 1.746 -1.0182 0.0309 -0.2134 43dop O4 5855 2.003 0.620 1.695 -0.5103 -0.5135 -0.0596 43dop P1 5856 1.966 0.635 1.540 -0.0355 0.4588 -0.1761 43dop O2 5857 1.844 0.571 1.501 -0.6452 0.3198 0.8999 43dop O3 5858 1.940 0.775 1.503 -0.4233 -0.2752 0.0764 43dop O5 5859 2.099 0.563 1.475 0.3877 0.1153 -0.5330 43dop C23 5860 2.088 0.519 1.339 0.1088 1.0203 0.0802 43dop C19 5861 2.227 0.485 1.299 -0.0054 0.2149 -0.1863 43dop N1 5862 2.228 0.416 1.168 -0.0645 0.2746 1.1095 43dop C20 5863 2.186 0.500 1.050 0.5493 0.1347 0.9055 43dop H36 5864 2.081 0.521 1.071 0.2632 0.3614 -0.6876 43dop H37 5865 2.172 0.437 0.962 1.6294 -0.2568 1.0001 43dop H38 5866 2.234 0.597 1.034 0.9897 0.6341 4.3395 43dop C21 5867 2.153 0.289 1.157 -0.0051 0.2307 -0.2168 43dop H39 5868 2.156 0.232 1.250 -0.1374 -1.9902 -1.5101 43dop H40 5869 2.194 0.228 1.076 -2.2961 0.5185 -1.6961 43dop H41 5870 2.049 0.308 1.129 0.0550 -1.5750 -1.8997 43dop C22 5871 2.376 0.376 1.143 0.1727 -0.6286 0.0356 43dop H42 5872 2.403 0.300 1.217 -1.7046 -0.9040 0.4890 43dop H43 5873 2.434 0.468 1.150 -1.6315 0.7759 -2.0998 43dop H44 5874 2.383 0.323 1.048 0.0031 -0.7546 0.0928 43dop H34 5875 2.296 0.570 1.297 -1.2239 1.4322 3.0505 43dop H35 5876 2.265 0.408 1.366 -0.2975 0.5893 0.4136 43dop H45 5877 2.023 0.432 1.330 -0.1653 1.0228 1.8106 43dop H46 5878 2.052 0.596 1.270 2.1151 1.6166 -0.3768 43dop H47 5879 2.085 0.421 1.716 -1.3585 -1.3728 1.6419 43dop H48 5880 1.907 0.440 1.711 -1.1282 -0.2790 0.4566 43dop H49 5881 1.990 0.385 1.945 1.3415 0.3357 2.4586 43dop O6 5882 1.877 0.557 1.943 -0.6169 0.3524 0.2180 43dop C27 5883 1.758 0.495 1.946 -0.0346 0.0616 -0.0411 43dop O8 5884 1.743 0.376 1.918 -0.1755 -0.5832 -0.3960 43dop C28 5885 1.652 0.578 2.021 0.7004 -0.1182 -0.4183 43dop H52 5886 1.556 0.536 1.989 -0.2487 1.1172 0.6757 43dop H53 5887 1.664 0.684 1.998 1.4269 -0.3907 -1.3896 43dop C29 5888 1.658 0.570 2.171 0.0056 -0.7572 -0.2829 43dop H54 5889 1.758 0.602 2.200 1.0792 -1.5300 -2.8732 43dop H55 5890 1.653 0.463 2.195 0.9224 -0.7207 0.1191 43dop C30 5891 1.546 0.653 2.238 0.3230 -0.3374 0.0614 43dop H56 5892 1.455 0.633 2.182 -0.3366 -0.9669 1.3036 43dop H57 5893 1.571 0.759 2.231 1.5663 -0.6742 -1.0500 43dop C31 5894 1.521 0.599 2.385 0.0573 0.4368 0.0449 43dop H58 5895 1.504 0.491 2.377 -0.8944 0.5146 0.8574 43dop H59 5896 1.427 0.640 2.422 0.2418 1.1098 -0.2092 43dop C32 5897 1.637 0.612 2.487 -0.3380 -0.1082 -0.1303 43dop H60 5898 1.730 0.569 2.450 -0.6171 -1.8204 1.0359 43dop H61 5899 1.620 0.547 2.573 2.3845 0.2849 0.7918 43dop C33 5900 1.661 0.756 2.530 0.0910 0.0596 0.2437 43dop H62 5901 1.563 0.803 2.544 -1.0545 -2.0213 -0.3599 43dop H63 5902 1.700 0.816 2.447 -1.8331 1.4974 0.2903 43dop C34 5903 1.750 0.754 2.656 -0.2366 -0.3468 0.4010 43dop H64 5904 1.849 0.724 2.619 -0.0575 -0.2751 0.8104 43dop H65 5905 1.725 0.680 2.733 -2.0232 0.5270 0.7000 43dop C35 5906 1.745 0.894 2.724 0.7183 0.8511 -0.0155 43dop H66 5907 1.659 0.902 2.790 0.9519 -1.5329 0.6759 43dop C36 5908 1.830 0.993 2.707 0.4397 -0.0322 0.4416 43dop H67 5909 1.825 1.075 2.778 0.7108 0.2564 0.1284 43dop C37 5910 1.943 0.997 2.603 -0.4995 0.3293 0.6070 43dop H68 5911 1.946 1.100 2.567 -2.3966 0.8526 1.7880 43dop H69 5912 1.917 0.925 2.525 -0.0353 -0.5165 1.2199 43dop C38 5913 2.090 0.949 2.653 0.5605 -0.6596 -0.2078 43dop H70 5914 2.162 0.956 2.572 -0.5113 -1.4693 -1.2672 43dop H71 5915 2.108 0.849 2.693 3.0255 -0.7754 -1.4446 43dop C39 5916 2.141 1.060 2.749 -0.2763 0.1139 -0.3308 43dop H72 5917 2.079 1.065 2.839 -1.3738 1.1222 -1.1126 43dop H73 5918 2.132 1.154 2.694 0.3086 0.3124 -0.0944 43dop C40 5919 2.286 1.033 2.797 -1.4768 0.8359 -0.2447 43dop H74 5920 2.346 1.045 2.707 0.0336 0.3178 0.6714 43dop H75 5921 2.296 0.933 2.839 2.1710 2.1245 2.4778 43dop C41 5922 2.327 1.131 2.910 0.2017 0.2884 0.5864 43dop H76 5923 2.254 1.131 2.992 -1.6879 1.9072 -1.0072 43dop H77 5924 2.339 1.232 2.870 0.3984 -0.0142 -0.1411 43dop C42 5925 2.455 1.076 2.970 -0.3388 0.2292 0.2177 43dop H78 5926 2.545 1.069 2.907 0.9705 -0.7524 2.0976 43dop H79 5927 2.453 0.970 2.997 -1.6193 -0.2573 -1.5633 43dop C43 5928 2.495 1.139 3.101 0.6629 1.4359 -0.4059 43dop H80 5929 2.509 1.247 3.105 2.3019 1.2204 1.1299 43dop H81 5930 2.592 1.091 3.116 -1.6012 -4.1704 -1.3427 43dop C44 5931 2.421 1.100 3.228 0.4530 0.5801 0.2420 43dop H82 5932 2.318 1.135 3.235 0.0823 0.2285 -2.3751 43dop H83 5933 2.477 1.151 3.306 1.3045 3.2858 -1.9633 43dop H84 5934 2.422 0.993 3.249 1.9346 0.5614 0.1873 44dop C18 5935 0.931 2.076 2.965 0.2178 -0.1978 -0.9612 44dop H31 5936 0.900 2.040 3.063 -1.9083 -0.3532 -1.6363 44dop H32 5937 0.919 1.990 2.899 0.5970 -0.4073 -0.7579 44dop H33 5938 0.867 2.158 2.931 -1.3959 -1.6708 -1.6568 44dop C17 5939 1.082 2.119 2.974 0.2971 0.1429 0.0904 44dop H29 5940 1.117 2.139 2.872 -0.5849 -1.3351 -0.5203 44dop H30 5941 1.084 2.215 3.027 0.2376 -0.0387 0.4245 44dop C16 5942 1.165 2.012 3.052 0.0031 -0.4429 0.2162 44dop H27 5943 1.114 2.001 3.148 -0.2518 1.2767 0.3065 44dop H28 5944 1.151 1.919 2.996 -0.0829 0.8637 -2.0529 44dop C15 5945 1.309 2.044 3.071 -0.2039 -0.6418 0.0240 44dop H25 5946 1.345 2.087 2.977 -1.5880 0.8832 0.1568 44dop H26 5947 1.325 2.120 3.147 -3.2158 1.3137 -1.1300 44dop C14 5948 1.402 1.925 3.098 -0.7369 0.0313 -0.2402 44dop H23 5949 1.364 1.872 3.185 2.8977 0.7619 1.9798 44dop H24 5950 1.384 1.853 3.018 -1.3250 -1.5341 1.2468 44dop C13 5951 1.551 1.960 3.115 0.4843 -0.3781 0.1701 44dop H21 5952 1.592 1.997 3.021 2.7175 -0.9941 0.8426 44dop H22 5953 1.561 2.034 3.195 -1.7018 2.2025 -1.7349 44dop C12 5954 1.633 1.835 3.156 -0.1669 -0.4745 -0.2857 44dop H19 5955 1.699 1.866 3.238 0.3270 -0.0950 -0.8272 44dop H20 5956 1.561 1.762 3.193 1.3084 -0.5515 2.8379 44dop C11 5957 1.720 1.777 3.038 -0.0467 -0.0116 -0.0945 44dop H17 5958 1.661 1.770 2.947 -1.5382 0.9418 0.7651 44dop H18 5959 1.793 1.854 3.012 0.0440 1.0770 2.9784 44dop C10 5960 1.788 1.647 3.089 0.6747 -0.6173 -0.5215 44dop H16 5961 1.883 1.651 3.142 -0.7387 -1.2804 2.2554 44dop C9 5962 1.756 1.524 3.059 0.5438 -0.2939 0.2563 44dop H15 5963 1.826 1.450 3.097 1.1174 0.4948 0.7594 44dop C8 5964 1.648 1.480 2.966 -0.6141 0.0977 0.1034 44dop H13 5965 1.619 1.375 2.975 -1.3139 0.0468 -2.0624 44dop H14 5966 1.558 1.540 2.983 1.2677 2.6960 1.6551 44dop C7 5967 1.698 1.510 2.819 -0.0616 0.2462 -0.3546 44dop H11 5968 1.611 1.504 2.752 -0.2189 0.8445 -0.2118 44dop H12 5969 1.749 1.605 2.803 -1.1584 0.8202 -0.5245 44dop C6 5970 1.809 1.407 2.792 0.2745 0.3520 0.0640 44dop H9 5971 1.897 1.418 2.856 -0.9735 0.6988 1.7809 44dop H10 5972 1.775 1.306 2.818 1.8562 -0.1979 0.1568 44dop C5 5973 1.856 1.411 2.645 -0.2325 -0.8833 -0.1140 44dop H7 5974 1.899 1.509 2.624 -1.7859 -0.3020 -0.7352 44dop H8 5975 1.944 1.347 2.641 0.1302 -0.4720 0.8756 44dop C4 5976 1.747 1.370 2.548 -0.5816 -0.4205 0.5233 44dop H5 5977 1.700 1.276 2.576 1.6501 -1.8607 -0.3412 44dop H6 5978 1.676 1.453 2.539 -0.4180 -0.2767 0.5423 44dop C3 5979 1.809 1.358 2.411 0.2754 -0.2236 -0.3760 44dop H3 5980 1.876 1.272 2.408 1.9450 1.0596 -1.0817 44dop H4 5981 1.720 1.353 2.348 -0.9357 0.1214 1.2355 44dop C2 5982 1.909 1.477 2.367 0.5952 -0.2728 -0.6363 44dop H1 5983 1.864 1.574 2.391 -1.1648 -1.4194 1.0221 44dop H2 5984 1.996 1.472 2.432 0.5063 -2.0393 -0.6082 44dop C1 5985 1.941 1.485 2.221 -0.4336 -0.0063 -0.6697 44dop O1 5986 1.878 1.442 2.125 0.0606 -0.1322 0.5322 44dop O7 5987 2.057 1.546 2.208 -0.0147 -0.4504 0.1594 44dop C26 5988 2.126 1.547 2.079 0.8270 0.2874 -0.2582 44dop H50 5989 2.232 1.564 2.098 1.1938 -0.9308 -1.1232 44dop H51 5990 2.107 1.454 2.024 4.4382 -0.6790 -0.1575 44dop C25 5991 2.085 1.664 1.995 0.4376 -0.0562 -0.9081 44dop C24 5992 2.152 1.661 1.858 0.1198 0.1196 0.1292 44dop O4 5993 2.104 1.778 1.797 0.2817 0.0619 -0.3164 44dop P1 5994 2.176 1.820 1.665 0.5141 -0.6742 0.2233 44dop O2 5995 2.238 1.718 1.583 0.3023 0.3288 0.2406 44dop O3 5996 2.081 1.893 1.579 0.3111 0.0497 0.3958 44dop O5 5997 2.281 1.929 1.724 0.4467 -0.3852 -0.1068 44dop C23 5998 2.341 2.026 1.633 -0.0151 0.3628 0.3256 44dop C19 5999 2.425 2.126 1.710 -0.0242 -0.0830 -0.5493 44dop N1 6000 2.507 2.224 1.631 0.2099 -0.1428 -0.9422 44dop C20 6001 2.424 2.324 1.557 -0.2259 -0.1137 0.2964 44dop H36 6002 2.501 2.365 1.491 0.6045 -2.3394 -0.1947 44dop H37 6003 2.387 2.392 1.634 -0.6362 1.2459 -1.0486 44dop H38 6004 2.345 2.271 1.504 -1.0844 -0.2151 1.6184 44dop C21 6005 2.596 2.152 1.533 -0.2385 0.1733 0.5308 44dop H39 6006 2.661 2.227 1.488 -0.8159 0.1494 -0.3762 44dop H40 6007 2.532 2.118 1.451 -1.1419 0.5087 1.0862 44dop H41 6008 2.656 2.075 1.581 -2.4143 -2.2769 -0.4057 44dop C22 6009 2.591 2.297 1.730 -0.4430 0.6794 0.7879 44dop H42 6010 2.529 2.342 1.808 0.4076 0.5839 1.5227 44dop H43 6011 2.651 2.371 1.677 0.9490 0.3837 1.9136 44dop H44 6012 2.655 2.227 1.783 -1.0569 1.2135 2.2858 44dop H34 6013 2.365 2.176 1.785 0.5972 1.5780 -1.1108 44dop H35 6014 2.500 2.069 1.764 -0.4714 -1.4031 -1.2659 44dop H45 6015 2.408 1.972 1.564 -2.5362 -2.0469 -0.4179 44dop H46 6016 2.262 2.079 1.579 -0.1651 3.0752 2.9305 44dop H47 6017 2.260 1.660 1.873 0.2040 -1.2607 -0.3768 44dop H48 6018 2.127 1.573 1.798 1.6521 -2.6093 3.1995 44dop H49 6019 1.977 1.671 1.980 0.1960 2.1147 1.0960 44dop O6 6020 2.123 1.789 2.057 -0.4373 -0.7026 -0.8136 44dop C27 6021 2.247 1.845 2.069 -0.0331 0.0749 -0.1754 44dop O8 6022 2.352 1.781 2.062 0.4281 -0.4792 0.2581 44dop C28 6023 2.244 1.990 2.102 0.6046 0.4027 -0.6318 44dop H52 6024 2.221 1.996 2.209 -0.2950 1.1625 -0.8578 44dop H53 6025 2.160 2.027 2.043 -0.9511 -0.0248 1.2276 44dop C29 6026 2.380 2.052 2.063 -0.2104 0.1858 0.1943 44dop H54 6027 2.383 2.058 1.954 -0.3259 -0.2431 0.1670 44dop H55 6028 2.459 1.990 2.105 0.1465 2.6354 3.5222 44dop C30 6029 2.394 2.199 2.110 -0.0992 0.5674 -0.0701 44dop H56 6030 2.370 2.206 2.217 1.3452 -1.0445 0.4092 44dop H57 6031 2.331 2.258 2.044 1.6669 0.6291 -1.8100 44dop C31 6032 2.538 2.256 2.098 -0.6003 0.3903 -0.2073 44dop H58 6033 2.539 2.364 2.116 0.9555 0.6181 -1.4369 44dop H59 6034 2.579 2.235 1.999 -0.6081 0.1701 -0.1629 44dop C32 6035 2.622 2.193 2.211 -0.6429 0.0615 -0.0124 44dop H60 6036 2.644 2.089 2.188 -2.1530 -0.4544 0.7561 44dop H61 6037 2.557 2.177 2.298 0.8701 0.4070 1.2259 44dop C33 6038 2.752 2.271 2.252 -0.3538 -0.1227 -0.2180 44dop H62 6039 2.808 2.318 2.171 -0.2826 -0.0936 -0.1521 44dop H63 6040 2.818 2.203 2.307 1.0452 0.7063 -0.7941 44dop C34 6041 2.715 2.391 2.343 -0.8076 -0.0360 0.1098 44dop H64 6042 2.662 2.344 2.427 -1.6040 -0.7203 -0.7566 44dop H65 6043 2.652 2.468 2.299 -1.7581 -1.3709 -0.9522 44dop C35 6044 2.849 2.466 2.379 0.0365 -1.0971 -0.0467 44dop H66 6045 2.892 2.518 2.294 -0.2037 -0.7811 0.0246 44dop C36 6046 2.914 2.453 2.494 0.2649 0.3474 0.3674 44dop H67 6047 3.007 2.508 2.498 0.6171 -0.2534 0.5606 44dop C37 6048 2.875 2.397 2.629 -0.9156 -0.0855 0.0798 44dop H68 6049 2.766 2.395 2.637 -0.8399 0.1581 1.2454 44dop H69 6050 2.901 2.461 2.714 1.8033 -1.3198 0.2933 44dop C38 6051 2.923 2.248 2.646 0.4150 -0.4659 0.7421 44dop H70 6052 3.028 2.247 2.616 0.1010 2.0066 -0.7291 44dop H71 6053 2.870 2.188 2.572 -1.0062 -0.7008 1.8965 44dop C39 6054 2.883 2.199 2.781 -0.2829 -0.2379 -0.2022 44dop H72 6055 2.877 2.090 2.772 0.9362 -0.3389 0.0321 44dop H73 6056 2.785 2.239 2.808 -0.5746 -0.4715 -0.8827 44dop C40 6057 2.985 2.237 2.885 0.2109 -0.2764 -0.1440 44dop H74 6058 2.998 2.346 2.883 2.1931 -0.4803 -0.7010 44dop H75 6059 3.078 2.186 2.859 -0.6939 -1.2994 -1.5017 44dop C41 6060 2.938 2.206 3.033 -0.3216 0.0079 -0.2877 44dop H76 6061 2.878 2.116 3.045 -2.1608 1.4027 1.7580 44dop H77 6062 2.865 2.279 3.068 0.6397 0.9059 -0.0880 44dop C42 6063 3.063 2.212 3.135 0.4523 0.7410 -0.1146 44dop H78 6064 3.110 2.114 3.133 -1.9825 -0.5651 1.3788 44dop H79 6065 3.027 2.218 3.238 -1.3051 1.0046 -0.7116 44dop C43 6066 3.153 2.332 3.114 -0.2507 -0.1063 -0.4561 44dop H80 6067 3.096 2.421 3.141 -0.7317 -0.4975 -0.1457 44dop H81 6068 3.185 2.328 3.010 -0.3835 -1.2766 -0.4681 44dop C44 6069 3.272 2.331 3.215 -0.0169 -0.0905 -0.1720 44dop H82 6070 3.315 2.232 3.234 -1.7754 -0.5654 1.7340 44dop H83 6071 3.229 2.349 3.314 -1.4539 1.3101 -1.0108 44dop H84 6072 3.343 2.407 3.181 -0.9042 0.6120 -0.4774 45dop C18 6073 2.895 0.927 3.017 0.3608 0.6571 0.0329 45dop H31 6074 2.899 0.868 2.926 -0.2024 0.3861 0.1843 45dop H32 6075 2.798 0.904 3.061 0.4103 -1.9034 -1.0198 45dop H33 6076 2.974 0.902 3.088 -1.2035 -0.1621 1.5596 45dop C17 6077 2.909 1.073 2.984 0.1298 0.7713 -0.0790 45dop H29 6078 3.004 1.096 2.935 -0.4612 1.0484 -1.1301 45dop H30 6079 2.829 1.118 2.925 -2.0494 -0.1811 1.9566 45dop C16 6080 2.913 1.166 3.106 0.4801 0.6698 0.0588 45dop H27 6081 2.820 1.171 3.164 -0.1441 0.1386 -0.8827 45dop H28 6082 2.995 1.134 3.170 -2.8992 -0.7893 4.1333 45dop C15 6083 2.951 1.318 3.082 0.6185 -0.1482 0.3228 45dop H25 6084 3.052 1.323 3.040 0.0160 -0.9674 -1.3158 45dop H26 6085 2.887 1.364 3.006 -1.2896 -1.1256 1.2591 45dop C14 6086 2.956 1.401 3.211 -0.9714 -0.0089 1.3320 45dop H23 6087 2.869 1.384 3.276 -0.5479 -0.9872 1.6772 45dop H24 6088 3.050 1.376 3.261 0.6477 3.3849 0.2247 45dop C13 6089 2.962 1.550 3.169 -0.4982 0.0588 -0.0441 45dop H21 6090 3.058 1.564 3.118 0.8612 -0.5279 2.2171 45dop H22 6091 2.873 1.570 3.110 -1.4607 0.8394 1.6000 45dop C12 6092 2.959 1.648 3.278 -0.1870 0.3633 0.3747 45dop H19 6093 2.860 1.658 3.324 -0.3842 1.5787 -0.2555 45dop H20 6094 3.025 1.615 3.358 -1.0884 -3.4028 -0.2384 45dop C11 6095 2.998 1.796 3.235 0.1787 -0.3099 0.4736 45dop H17 6096 2.989 1.874 3.311 3.1395 -1.0655 1.7331 45dop H18 6097 3.105 1.797 3.214 0.3695 1.5200 1.3566 45dop C10 6098 2.916 1.843 3.115 0.2491 0.2341 -0.4586 45dop H16 6099 2.813 1.868 3.139 -0.1364 0.0695 -1.8132 45dop C9 6100 2.939 1.836 2.986 -0.0876 0.1147 0.2369 45dop H15 6101 2.863 1.873 2.917 -1.3676 -2.6223 0.0154 45dop C8 6102 3.061 1.778 2.915 -0.0422 0.4616 -0.5099 45dop H13 6103 3.132 1.740 2.988 -1.5142 -0.1711 0.6400 45dop H14 6104 3.017 1.698 2.855 -2.3688 0.9261 0.4635 45dop C7 6105 3.115 1.881 2.813 0.3718 -0.3188 -1.0669 45dop H11 6106 3.035 1.926 2.754 0.3117 1.5962 0.3533 45dop H12 6107 3.151 1.974 2.858 -1.1127 0.9155 -2.3433 45dop C6 6108 3.222 1.818 2.723 -0.1509 0.3403 -0.4998 45dop H9 6109 3.303 1.775 2.781 -0.1619 -1.8446 -1.9875 45dop H10 6110 3.184 1.735 2.665 -1.4693 2.2327 -2.5092 45dop C5 6111 3.277 1.916 2.619 0.2086 -0.5891 0.8017 45dop H7 6112 3.320 2.008 2.659 -0.8504 1.0419 -1.5595 45dop H8 6113 3.360 1.870 2.566 -0.1205 -0.4474 0.1473 45dop C4 6114 3.167 1.955 2.512 0.4325 -0.7538 0.1715 45dop H5 6115 3.128 1.863 2.467 1.4362 -1.0539 -0.1320 45dop H6 6116 3.081 1.997 2.563 0.0322 -1.0034 -0.2836 45dop C3 6117 3.223 2.040 2.401 1.1326 -0.0209 0.2917 45dop H3 6118 3.298 2.104 2.447 1.8419 0.0192 -0.8690 45dop H4 6119 3.274 1.973 2.331 -1.2176 -1.5606 -0.1036 45dop C2 6120 3.119 2.113 2.318 -0.0020 0.3020 1.5483 45dop H1 6121 3.041 2.045 2.281 0.0811 0.4015 1.1840 45dop H2 6122 3.062 2.195 2.363 0.2288 0.7521 1.0470 45dop C1 6123 3.172 2.172 2.184 0.3515 0.2267 0.7888 45dop O1 6124 3.273 2.145 2.122 -0.4797 0.0848 -0.0433 45dop O7 6125 3.087 2.253 2.121 0.1734 -0.0982 0.0358 45dop C26 6126 3.098 2.302 1.986 0.4358 -0.2842 0.2260 45dop H50 6127 3.192 2.357 1.973 0.3351 0.2183 1.4845 45dop H51 6128 3.099 2.219 1.914 0.9012 2.6292 -3.4611 45dop C25 6129 2.973 2.377 1.943 -0.0449 -0.2915 0.0413 45dop C24 6130 2.940 2.363 1.789 -0.1619 -0.3002 -0.0914 45dop O4 6131 3.047 2.434 1.716 0.2748 -0.3277 -0.5799 45dop P1 6132 3.054 2.440 1.559 0.5908 -0.2805 -0.1565 45dop O2 6133 3.188 2.405 1.514 -0.0304 -0.0793 0.5217 45dop O3 6134 2.960 2.344 1.498 -0.3111 -0.1432 0.1870 45dop O5 6135 3.002 2.580 1.525 0.1626 0.0337 0.0835 45dop C23 6136 3.100 2.681 1.490 0.1869 -0.7454 -1.2560 45dop C19 6137 3.027 2.816 1.468 -0.2062 -0.4191 -0.2098 45dop N1 6138 2.961 2.842 1.335 0.5621 -0.2433 -0.6088 45dop C20 6139 2.900 2.975 1.355 -0.1180 0.0966 -0.7221 45dop H36 6140 2.820 2.978 1.430 -0.5088 2.2669 -1.1815 45dop H37 6141 2.857 3.013 1.262 -0.3304 0.1051 -0.6217 45dop H38 6142 2.981 3.038 1.391 0.0615 -0.9400 0.7852 45dop C21 6143 2.859 2.739 1.294 -0.4048 -0.5759 0.5018 45dop H39 6144 2.909 2.652 1.251 1.9572 0.2618 1.4074 45dop H40 6145 2.798 2.783 1.215 -0.2619 -1.2143 0.0298 45dop H41 6146 2.800 2.709 1.381 -1.4756 -1.3868 -0.4840 45dop C22 6147 3.069 2.849 1.228 0.2294 -0.0422 -0.0252 45dop H42 6148 3.112 2.748 1.228 1.0352 0.2807 -0.8625 45dop H43 6149 3.143 2.922 1.262 -0.1200 -0.3021 1.3745 45dop H44 6150 3.028 2.870 1.129 0.2787 -1.2997 -0.3253 45dop H34 6151 2.951 2.827 1.546 0.6342 -2.1783 0.9103 45dop H35 6152 3.101 2.895 1.486 0.4339 -0.8786 -0.7746 45dop H45 6153 3.170 2.688 1.574 -1.8393 0.1819 0.4627 45dop H46 6154 3.152 2.656 1.397 -1.1690 -0.2810 -2.1636 45dop H47 6155 2.932 2.261 1.750 -0.3715 0.3960 -1.9774 45dop H48 6156 2.845 2.415 1.774 -0.0021 -0.0871 -0.3822 45dop H49 6157 2.885 2.328 1.986 -0.7236 -0.2044 -1.1898 45dop O6 6158 2.989 2.515 1.988 -0.0722 -0.2531 -0.2264 45dop C27 6159 2.869 2.589 1.994 -0.0916 -0.6300 -0.5253 45dop O8 6160 2.756 2.537 2.005 -0.1299 0.3093 0.1744 45dop C28 6161 2.896 2.735 1.989 -0.1998 -0.3520 0.1295 45dop H52 6162 2.802 2.773 1.950 -1.1103 -1.7853 0.8385 45dop H53 6163 2.972 2.762 1.915 -0.7862 2.2136 0.3795 45dop C29 6164 2.948 2.793 2.121 0.3436 0.1497 -0.2645 45dop H54 6165 2.981 2.895 2.101 -0.4389 0.5404 0.3915 45dop H55 6166 3.036 2.741 2.159 1.0538 2.0545 0.8503 45dop C30 6167 2.825 2.798 2.226 -0.4147 -0.2656 0.3581 45dop H56 6168 2.781 2.698 2.227 0.4606 -0.6634 1.6091 45dop H57 6169 2.749 2.868 2.190 -0.6471 -0.7545 -0.1099 45dop C31 6170 2.860 2.841 2.369 -0.8067 -0.8013 0.5606 45dop H58 6171 2.854 2.949 2.355 0.2370 -0.9809 -1.6843 45dop H59 6172 2.962 2.816 2.400 0.1936 0.5437 -1.4294 45dop C32 6173 2.756 2.783 2.470 0.8030 0.5690 -0.4262 45dop H60 6174 2.784 2.680 2.494 -0.1671 -0.4028 -3.1153 45dop H61 6175 2.658 2.791 2.422 1.0176 1.5159 -0.7300 45dop C33 6176 2.765 2.867 2.603 -0.5422 0.5505 0.4411 45dop H62 6177 2.672 2.840 2.655 -1.4266 1.8035 -0.4113 45dop H63 6178 2.760 2.974 2.582 1.1612 0.5770 0.0905 45dop C34 6179 2.887 2.843 2.686 -0.7979 0.1252 0.2344 45dop H64 6180 2.979 2.880 2.639 1.7136 -4.4854 0.8273 45dop H65 6181 2.902 2.735 2.695 -1.2877 -0.0305 -0.6514 45dop C35 6182 2.863 2.920 2.815 0.0923 -0.2878 -0.4964 45dop H66 6183 2.866 3.029 2.814 -1.5665 -0.1135 2.1871 45dop C36 6184 2.833 2.861 2.931 0.4908 0.0451 -0.4725 45dop H67 6185 2.791 2.921 3.011 -0.7540 -0.7601 -0.4952 45dop C37 6186 2.823 2.709 2.951 -0.0678 -0.4540 0.4630 45dop H68 6187 2.858 2.643 2.870 -0.5618 0.2174 -0.3135 45dop H69 6188 2.716 2.693 2.965 -0.4818 1.5280 -0.1165 45dop C38 6189 2.902 2.658 3.071 -0.5282 -0.0486 -0.3611 45dop H70 6190 2.907 2.549 3.073 1.2866 0.0215 0.2173 45dop H71 6191 2.855 2.681 3.166 -1.5100 -1.4800 -0.4709 45dop C39 6192 3.046 2.704 3.081 0.0370 -0.1797 -0.2222 45dop H72 6193 3.072 2.659 3.177 -4.2855 0.0674 1.2828 45dop H73 6194 3.038 2.811 3.101 -0.2165 -0.3278 0.4874 45dop C40 6195 3.141 2.661 2.974 0.2769 -0.0223 0.7029 45dop H74 6196 3.096 2.701 2.883 0.1550 3.1872 2.0571 45dop H75 6197 3.156 2.554 2.956 0.6251 0.1714 -0.2213 45dop C41 6198 3.276 2.723 2.988 -0.0514 -0.6555 0.4866 45dop H76 6199 3.306 2.713 3.093 0.1200 0.0406 0.5082 45dop H77 6200 3.278 2.832 2.973 3.1829 -0.6509 0.2419 45dop C42 6201 3.383 2.669 2.891 -0.0623 0.5733 0.3734 45dop H78 6202 3.356 2.701 2.790 -0.7744 -1.0684 0.0094 45dop H79 6203 3.379 2.560 2.903 1.3126 0.4103 -0.4764 45dop C43 6204 3.524 2.723 2.919 1.0020 -0.7156 0.0399 45dop H80 6205 3.522 2.826 2.883 1.8110 -1.1905 -1.4076 45dop H81 6206 3.587 2.667 2.850 -2.2591 -1.0545 -2.9812 45dop C44 6207 3.581 2.700 3.066 0.5083 -1.2190 0.3064 45dop H82 6208 3.549 2.599 3.094 1.0663 -1.3458 0.5046 45dop H83 6209 3.532 2.772 3.130 0.0193 -0.5554 -0.7856 45dop H84 6210 3.687 2.724 3.061 0.0646 0.6495 -3.1831 46dop C18 6211 4.613 0.778 3.588 0.0236 0.1343 -0.5552 46dop H31 6212 4.628 0.673 3.615 0.6156 -0.5781 -3.3339 46dop H32 6213 4.524 0.818 3.636 -0.1490 -0.7642 -0.0954 46dop H33 6214 4.697 0.843 3.611 1.1470 -0.7456 -1.9493 46dop C17 6215 4.598 0.782 3.432 -0.0892 0.3837 0.2210 46dop H29 6216 4.676 0.719 3.390 -0.1078 1.0618 -0.8646 46dop H30 6217 4.497 0.749 3.408 -0.8264 2.6250 -0.0080 46dop C16 6218 4.608 0.919 3.356 -0.2475 0.1656 -0.6267 46dop H27 6219 4.708 0.949 3.325 -1.3223 3.7918 -1.0024 46dop H28 6220 4.554 0.900 3.263 1.2500 -0.4598 -1.4055 46dop C15 6221 4.536 1.034 3.429 -0.5553 0.3387 -0.0392 46dop H25 6222 4.436 0.994 3.448 -0.4268 -0.9368 -1.8045 46dop H26 6223 4.592 1.057 3.520 -1.3719 0.6708 0.3852 46dop C14 6224 4.529 1.163 3.339 -0.0854 0.2042 0.6378 46dop H23 6225 4.627 1.210 3.336 0.4418 -0.9131 -0.3614 46dop H24 6226 4.512 1.119 3.241 -0.5195 0.0579 0.7759 46dop C13 6227 4.423 1.266 3.380 -0.0825 0.4849 -0.2590 46dop H21 6228 4.323 1.221 3.378 -0.6821 1.6448 1.2499 46dop H22 6229 4.433 1.291 3.486 1.3602 -0.5411 -0.1334 46dop C12 6230 4.417 1.399 3.299 -0.6289 -0.2314 -0.4069 46dop H19 6231 4.330 1.454 3.335 -0.1359 -0.6170 1.4559 46dop H20 6232 4.507 1.458 3.319 1.4582 -3.1797 -0.4218 46dop C11 6233 4.418 1.360 3.151 0.1841 -0.2943 -0.6191 46dop H17 6234 4.517 1.323 3.124 0.2677 0.3851 -1.2656 46dop H18 6235 4.341 1.283 3.139 -1.9729 1.9352 -2.0472 46dop C10 6236 4.374 1.457 3.053 0.5987 0.4786 0.1022 46dop H16 6237 4.329 1.413 2.964 -1.7662 0.6245 1.1549 46dop C9 6238 4.385 1.589 3.065 -0.2308 -0.6288 0.1752 46dop H15 6239 4.456 1.621 3.140 1.1783 1.4881 -1.9295 46dop C8 6240 4.335 1.707 2.977 0.3533 0.1771 0.3258 46dop H13 6241 4.396 1.797 2.994 -0.9978 1.2190 -0.1324 46dop H14 6242 4.352 1.681 2.873 0.9489 -1.1451 0.7375 46dop C7 6243 4.187 1.729 2.997 0.4404 0.1866 0.4605 46dop H11 6244 4.124 1.650 2.956 0.1235 1.2655 -1.2485 46dop H12 6245 4.180 1.732 3.106 -0.8414 -1.3052 0.4507 46dop C6 6246 4.135 1.870 2.949 0.7370 0.8446 -1.1131 46dop H9 6247 4.032 1.877 2.984 1.2114 -4.6679 2.5678 46dop H10 6248 4.198 1.947 2.994 0.0193 -0.2868 2.0951 46dop C5 6249 4.124 1.904 2.806 -0.2418 0.0460 -0.0170 46dop H7 6250 4.220 1.882 2.759 0.7727 3.7239 0.0126 46dop H8 6251 4.058 1.835 2.754 2.4676 -2.0174 -0.9732 46dop C4 6252 4.085 2.048 2.776 -0.4747 0.4550 0.1878 46dop H5 6253 3.983 2.068 2.810 -0.7268 2.6559 -1.6524 46dop H6 6254 4.154 2.115 2.828 0.2017 -0.4672 0.5207 46dop C3 6255 4.097 2.067 2.623 0.0248 -0.2404 -0.1711 46dop H3 6256 4.199 2.081 2.589 -0.6549 2.7225 -1.3059 46dop H4 6257 4.060 1.975 2.576 -0.4861 -0.7375 1.1412 46dop C2 6258 4.013 2.184 2.573 0.3073 0.0970 0.0566 46dop H1 6259 3.922 2.197 2.632 -0.6473 1.5476 -1.6617 46dop H2 6260 4.078 2.272 2.587 0.9711 -0.0728 -1.7421 46dop C1 6261 3.977 2.163 2.425 -0.0743 0.1075 -0.4554 46dop O1 6262 3.858 2.146 2.389 -0.4477 0.2761 -0.3318 46dop O7 6263 4.088 2.160 2.345 -0.5169 -0.2915 -0.2366 46dop C26 6264 4.075 2.151 2.204 0.1571 -0.4013 1.0995 46dop H50 6265 4.000 2.075 2.183 -0.4736 0.3946 0.4255 46dop H51 6266 4.029 2.242 2.164 1.0128 -1.3235 -2.3762 46dop C25 6267 4.211 2.125 2.134 -0.3791 0.7256 -0.1457 46dop C24 6268 4.196 2.136 1.982 0.1273 -0.3842 0.1525 46dop O4 6269 4.089 2.045 1.936 0.4694 -0.0105 0.1345 46dop P1 6270 3.990 2.086 1.825 -0.1290 0.3735 0.3582 46dop O2 6271 3.876 2.183 1.855 -0.2536 0.4836 -0.2726 46dop O3 6272 4.057 2.142 1.709 -0.0052 -0.2856 0.4594 46dop O5 6273 3.939 1.938 1.773 0.0829 0.1160 0.4366 46dop C23 6274 3.806 1.906 1.770 0.1624 -0.1569 0.2865 46dop C19 6275 3.790 1.749 1.745 0.9322 -0.3003 0.2419 46dop N1 6276 3.782 1.706 1.599 -0.2136 -0.1821 0.3523 46dop C20 6277 3.900 1.760 1.514 0.9931 0.0544 -0.2461 46dop H36 6278 3.886 1.864 1.487 -0.3695 -0.5998 -2.2441 46dop H37 6279 3.911 1.691 1.430 1.0347 0.5681 -0.6638 46dop H38 6280 3.985 1.753 1.583 0.0527 -0.7835 0.8665 46dop C21 6281 3.659 1.767 1.538 0.1237 -0.1492 -0.2214 46dop H39 6282 3.577 1.763 1.609 -1.2271 -0.8147 -1.7594 46dop H40 6283 3.625 1.699 1.460 0.5925 -2.0744 1.1656 46dop H41 6284 3.688 1.863 1.494 -0.0949 0.8199 1.6243 46dop C22 6285 3.771 1.554 1.595 -0.0838 -0.5415 0.2963 46dop H42 6286 3.694 1.526 1.667 -1.9931 0.6939 -1.1823 46dop H43 6287 3.869 1.507 1.605 0.3785 0.6607 1.9144 46dop H44 6288 3.731 1.531 1.496 -0.1647 1.5213 -0.1823 46dop H34 6289 3.878 1.694 1.778 0.9395 -1.4309 -1.5075 46dop H35 6290 3.697 1.707 1.783 1.5943 -0.9152 1.2115 46dop H45 6291 3.765 1.927 1.869 -0.2148 0.0846 0.0802 46dop H46 6292 3.753 1.971 1.699 -0.6033 -2.8934 -1.8482 46dop H47 6293 4.171 2.239 1.956 -1.1516 -0.5380 0.7224 46dop H48 6294 4.294 2.110 1.942 1.4911 1.8742 1.7478 46dop H49 6295 4.279 2.202 2.171 0.2124 0.5047 -0.7633 46dop O6 6296 4.258 1.990 2.173 -0.3817 -0.0940 -0.1861 46dop C27 6297 4.393 1.963 2.154 -0.2081 -0.2108 -0.1011 46dop O8 6298 4.471 2.044 2.102 -0.4911 0.1419 -0.1758 46dop C28 6299 4.437 1.847 2.233 -0.0408 0.2107 1.1768 46dop H52 6300 4.485 1.785 2.158 0.5596 1.0850 0.8230 46dop H53 6301 4.344 1.805 2.272 -0.2296 2.6113 3.6331 46dop C29 6302 4.539 1.885 2.343 0.5479 -0.3518 0.0539 46dop H54 6303 4.629 1.933 2.304 0.9718 -3.0369 -2.5796 46dop H55 6304 4.563 1.796 2.401 -0.3445 0.2623 1.3939 46dop C30 6305 4.485 1.987 2.439 -0.5136 0.3209 0.5212 46dop H56 6306 4.384 1.962 2.474 0.2136 -1.2354 1.5951 46dop H57 6307 4.469 2.083 2.388 -0.9308 -0.3122 -0.5735 46dop C31 6308 4.576 2.014 2.558 0.3936 0.0890 -0.4196 46dop H58 6309 4.655 2.076 2.516 -1.1110 1.9084 -0.7230 46dop H59 6310 4.612 1.921 2.601 -3.3143 -1.7076 -0.8223 46dop C32 6311 4.506 2.095 2.662 -0.1233 -0.3482 -0.1451 46dop H60 6312 4.410 2.048 2.686 -0.2463 -0.0421 -0.0191 46dop H61 6313 4.478 2.188 2.612 -1.2569 -0.8975 -0.5672 46dop C33 6314 4.589 2.126 2.783 -0.3874 0.2726 -0.1054 46dop H62 6315 4.672 2.189 2.749 0.7548 -1.7813 -1.3129 46dop H63 6316 4.628 2.030 2.815 -2.6834 -1.1282 -1.2547 46dop C34 6317 4.519 2.196 2.891 -0.1559 0.1883 -0.0676 46dop H64 6318 4.438 2.129 2.920 -0.0854 0.0540 -0.1740 46dop H65 6319 4.471 2.286 2.853 0.1941 -0.0463 -1.1095 46dop C35 6320 4.615 2.225 3.008 0.1884 -0.4522 0.5009 46dop H66 6321 4.686 2.306 2.992 -0.6711 0.2208 0.0682 46dop C36 6322 4.625 2.162 3.126 -0.4082 1.4781 -0.6896 46dop H67 6323 4.697 2.201 3.198 -1.3144 -0.6412 1.5090 46dop C37 6324 4.551 2.037 3.165 0.0086 0.0445 0.1198 46dop H68 6325 4.585 1.953 3.103 0.4137 -0.5598 1.1232 46dop H69 6326 4.446 2.060 3.146 -0.1128 -0.0038 0.7193 46dop C38 6327 4.549 2.005 3.315 -0.3014 -0.1438 0.4227 46dop H70 6328 4.497 2.086 3.366 -2.0986 -0.8152 -0.2693 46dop H71 6329 4.649 1.985 3.354 -0.1514 1.1297 0.7437 46dop C39 6330 4.460 1.872 3.337 -0.0861 -0.2610 0.1410 46dop H72 6331 4.515 1.782 3.308 1.2808 1.2009 -2.0587 46dop H73 6332 4.378 1.870 3.265 -0.8297 -0.7773 0.9805 46dop C40 6333 4.406 1.862 3.484 -0.4382 0.1631 0.7681 46dop H74 6334 4.336 1.945 3.494 -0.5796 0.2235 -0.5894 46dop H75 6335 4.487 1.872 3.557 0.1423 -3.9774 0.9068 46dop C41 6336 4.350 1.725 3.510 -0.0083 0.4842 -0.8384 46dop H76 6337 4.439 1.662 3.513 -0.3557 0.0073 -0.2695 46dop H77 6338 4.287 1.684 3.431 0.9904 -2.7151 -0.1005 46dop C42 6339 4.280 1.712 3.645 0.0649 0.2913 -1.2919 46dop H78 6340 4.205 1.787 3.672 -0.0145 -0.5263 1.0334 46dop H79 6341 4.353 1.718 3.726 -1.1213 -4.2312 0.4104 46dop C43 6342 4.229 1.564 3.671 0.4404 -0.8400 -0.1323 46dop H80 6343 4.306 1.487 3.662 0.8013 -0.2539 -2.9405 46dop H81 6344 4.139 1.538 3.616 -0.1507 -0.5079 0.6573 46dop C44 6345 4.187 1.551 3.823 0.2513 0.7043 -0.9574 46dop H82 6346 4.264 1.577 3.896 -0.0420 -0.7790 -0.0747 46dop H83 6347 4.153 1.448 3.841 -0.1440 0.9691 -0.1042 46dop H84 6348 4.101 1.616 3.839 0.2344 0.6983 -1.0191 47dop C18 6349 3.872 1.858 3.249 -0.6146 -0.5688 -0.6742 47dop H31 6350 3.840 1.894 3.347 0.2337 -0.7222 -0.3321 47dop H32 6351 3.804 1.900 3.175 0.0941 2.3485 0.2199 47dop H33 6352 3.972 1.899 3.233 -1.9009 2.5527 -1.4275 47dop C17 6353 3.867 1.706 3.255 0.0368 0.1706 0.1699 47dop H29 6354 3.770 1.667 3.287 0.0536 -0.6412 -0.7097 47dop H30 6355 3.880 1.665 3.154 -1.1106 0.4276 -0.0985 47dop C16 6356 3.972 1.641 3.346 -0.2513 -0.0804 -0.1703 47dop H27 6357 4.060 1.641 3.282 -0.6337 -0.0722 -0.7051 47dop H28 6358 3.988 1.697 3.438 -0.3802 0.1147 -0.2673 47dop C15 6359 3.937 1.494 3.369 -0.2464 0.4272 0.7367 47dop H25 6360 4.011 1.449 3.435 0.4337 -0.4316 -0.5652 47dop H26 6361 3.849 1.483 3.432 1.3568 -3.2789 2.6138 47dop C14 6362 3.936 1.389 3.250 0.2255 -0.6741 -0.4396 47dop H23 6363 3.918 1.287 3.285 1.0194 -0.8749 -0.6012 47dop H24 6364 3.852 1.418 3.186 0.0718 1.7566 0.7800 47dop C13 6365 4.060 1.393 3.158 0.9797 -1.0435 0.1322 47dop H21 6366 4.060 1.499 3.132 -0.7648 -1.2896 -0.9893 47dop H22 6367 4.154 1.378 3.212 0.3488 -1.5298 1.1302 47dop C12 6368 4.041 1.314 3.025 -0.1442 -0.9798 0.5214 47dop H19 6369 3.941 1.328 2.983 -1.0980 -1.3619 2.5581 47dop H20 6370 4.111 1.345 2.947 -2.5294 0.3973 -1.2411 47dop C11 6371 4.044 1.164 3.057 -0.1886 0.4731 -0.0217 47dop H17 6372 4.136 1.128 3.102 -0.0701 -1.5503 -1.7096 47dop H18 6373 3.972 1.137 3.134 -1.6220 -1.7010 -2.0027 47dop C10 6374 4.033 1.084 2.927 0.4718 0.1274 -0.4396 47dop H16 6375 3.937 1.035 2.914 0.5261 -0.7119 1.7542 47dop C9 6376 4.121 1.067 2.830 0.1194 0.3223 0.0044 47dop H15 6377 4.092 0.997 2.752 2.3611 -0.6922 0.0206 47dop C8 6378 4.251 1.133 2.802 0.5879 -0.1580 -0.1060 47dop H13 6379 4.228 1.170 2.702 -2.0287 -0.6763 0.2438 47dop H14 6380 4.279 1.204 2.880 0.0479 -0.0682 0.0068 47dop C7 6381 4.352 1.026 2.799 -0.1178 0.1373 -0.3148 47dop H11 6382 4.354 0.991 2.903 0.0591 0.5072 -0.1941 47dop H12 6383 4.316 0.937 2.748 0.0918 -0.8368 1.1541 47dop C6 6384 4.486 1.079 2.742 -0.2923 0.5760 0.3884 47dop H9 6385 4.468 1.117 2.641 -2.9838 2.7202 1.5657 47dop H10 6386 4.520 1.169 2.793 1.4071 -0.6978 1.6321 47dop C5 6387 4.599 0.979 2.756 -0.6609 -0.9206 0.7572 47dop H7 6388 4.638 0.993 2.857 -0.9253 -0.0518 0.7453 47dop H8 6389 4.579 0.872 2.743 0.2079 -1.3806 2.7051 47dop C4 6390 4.710 1.008 2.654 -0.3595 0.1557 0.1988 47dop H5 6391 4.739 1.113 2.653 1.5342 -0.3175 -0.3606 47dop H6 6392 4.799 0.961 2.698 0.0193 0.7896 0.1278 47dop C3 6393 4.689 0.952 2.509 0.0098 0.0859 0.1156 47dop H3 6394 4.628 0.862 2.513 -0.5560 0.4281 -0.5256 47dop H4 6395 4.627 1.030 2.464 1.6696 2.2970 1.4662 47dop C2 6396 4.819 0.935 2.436 0.5851 -0.1479 0.7057 47dop H1 6397 4.873 1.030 2.441 -0.3059 0.3272 1.6316 47dop H2 6398 4.874 0.855 2.486 2.5024 1.4457 1.2637 47dop C1 6399 4.783 0.897 2.294 -0.9007 -0.2496 -0.9447 47dop O1 6400 4.765 0.972 2.204 0.2015 -0.6321 -0.3967 47dop O7 6401 4.776 0.760 2.283 0.2649 -0.3847 -0.0176 47dop C26 6402 4.726 0.710 2.149 0.5629 0.9702 0.0734 47dop H50 6403 4.706 0.603 2.164 1.7164 0.7285 0.0323 47dop H51 6404 4.640 0.760 2.104 0.4432 1.5800 0.9649 47dop C25 6405 4.848 0.712 2.062 1.3013 0.3534 0.4226 47dop C24 6406 4.808 0.666 1.920 -0.2542 -0.0438 0.1215 47dop O4 6407 4.910 0.691 1.826 -0.2167 -0.0698 -0.8304 47dop P1 6408 4.885 0.653 1.670 -0.2937 -0.2225 0.0643 47dop O2 6409 4.763 0.709 1.614 0.1328 0.1921 0.3758 47dop O3 6410 5.002 0.710 1.598 -0.2630 -0.4115 0.2437 47dop O5 6411 4.883 0.493 1.674 -0.3736 -0.4966 -0.3037 47dop C23 6412 4.921 0.432 1.550 0.1490 0.7958 0.1166 47dop C19 6413 4.993 0.303 1.584 0.1247 -0.3000 -0.1876 47dop N1 6414 5.009 0.208 1.465 -0.2751 -0.3708 -0.2809 47dop C20 6415 4.880 0.167 1.402 -0.8163 -0.2607 0.1615 47dop H36 6416 4.870 0.214 1.304 0.9928 1.7166 0.8569 47dop H37 6417 4.801 0.195 1.471 -0.4199 0.5316 0.3049 47dop H38 6418 4.892 0.060 1.390 -0.1900 -0.1502 -0.2459 47dop C21 6419 5.068 0.088 1.518 -0.2851 -0.4462 0.3246 47dop H39 6420 5.138 0.122 1.595 -1.8561 -0.5977 1.8680 47dop H40 6421 5.108 0.040 1.429 -0.4272 1.2229 -0.6770 47dop H41 6422 5.002 0.025 1.577 -1.4982 0.1794 -0.3334 47dop C22 6423 5.102 0.273 1.373 -0.1028 -0.0757 -0.3919 47dop H42 6424 5.056 0.356 1.319 0.1655 -0.5588 -1.3804 47dop H43 6425 5.136 0.197 1.303 2.7480 -0.7657 1.5823 47dop H44 6426 5.184 0.316 1.431 -0.1717 -1.3988 0.7516 47dop H34 6427 5.088 0.312 1.638 1.4834 -4.5120 -1.4535 47dop H35 6428 4.928 0.245 1.650 0.3912 -0.7107 -0.2784 47dop H45 6429 4.830 0.408 1.494 -0.1171 -0.3257 0.9856 47dop H46 6430 4.990 0.482 1.482 -1.2288 0.4844 -1.5604 47dop H47 6431 4.791 0.558 1.928 0.9124 -0.2737 -0.4339 47dop H48 6432 4.716 0.717 1.889 0.6981 2.2868 0.9606 47dop H49 6433 4.868 0.819 2.058 -2.4834 1.1959 -2.2691 47dop O6 6434 4.943 0.612 2.122 -0.3667 -0.1557 -0.1750 47dop C27 6435 5.045 0.656 2.204 -0.8256 0.2793 -0.8230 47dop O8 6436 5.079 0.775 2.219 -0.3641 0.1285 0.1847 47dop C28 6437 5.123 0.538 2.274 0.2515 -0.2379 0.1618 47dop H52 6438 5.225 0.536 2.235 0.1736 1.0451 -0.1420 47dop H53 6439 5.089 0.439 2.240 -1.4019 0.8168 -1.4939 47dop C29 6440 5.106 0.533 2.427 0.0708 -0.5592 0.8075 47dop H54 6441 5.169 0.606 2.477 -0.6955 0.0400 0.9123 47dop H55 6442 5.137 0.432 2.458 -0.6909 -0.5950 1.4875 47dop C30 6443 4.964 0.558 2.482 -0.2663 0.5836 0.1683 47dop H56 6444 4.891 0.489 2.440 -2.3377 2.3304 0.7161 47dop H57 6445 4.931 0.654 2.443 -1.3371 -0.4099 -1.4775 47dop C31 6446 4.961 0.540 2.635 -0.1369 -0.7001 0.3070 47dop H58 6447 5.036 0.610 2.672 -0.9317 0.1208 0.3772 47dop H59 6448 5.013 0.448 2.663 0.9770 0.1705 1.2243 47dop C32 6449 4.822 0.566 2.700 0.1466 0.3229 -0.1094 47dop H60 6450 4.756 0.485 2.672 -0.1762 0.2802 0.7347 47dop H61 6451 4.789 0.661 2.657 0.9205 -1.1147 -4.2934 47dop C33 6452 4.831 0.580 2.853 0.3481 0.6770 0.3097 47dop H62 6453 4.884 0.672 2.878 0.5302 0.0716 2.3223 47dop H63 6454 4.895 0.499 2.889 -0.2670 -0.0601 -0.2114 47dop C34 6455 4.699 0.574 2.934 -0.3655 0.0827 -0.2581 47dop H64 6456 4.645 0.483 2.907 -0.1323 -0.0778 -0.1831 47dop H65 6457 4.641 0.659 2.897 -0.4022 0.8804 1.5600 47dop C35 6458 4.723 0.587 3.084 0.3576 0.3046 -0.4245 47dop H66 6459 4.751 0.683 3.126 0.4888 0.7258 -1.4327 47dop C36 6460 4.717 0.482 3.168 0.7317 -0.8116 1.0765 47dop H67 6461 4.744 0.498 3.272 -0.4082 0.1276 1.2406 47dop C37 6462 4.666 0.339 3.133 0.2160 -0.2241 -0.2700 47dop H68 6463 4.699 0.325 3.030 0.5229 -0.9765 -0.0781 47dop H69 6464 4.558 0.329 3.135 0.0608 1.1643 -0.7226 47dop C38 6465 4.740 0.232 3.226 0.2928 -0.6083 0.1242 47dop H70 6466 4.710 0.253 3.329 -0.7143 2.5687 -0.7031 47dop H71 6467 4.847 0.254 3.224 -0.0935 1.8743 1.7300 47dop C39 6468 4.702 0.097 3.177 0.6759 -0.1203 -0.0298 47dop H72 6469 4.756 0.074 3.085 2.3084 -0.9859 1.0958 47dop H73 6470 4.595 0.086 3.163 0.4110 -0.3553 1.8350 47dop C40 6471 4.750 -0.011 3.282 -0.0060 -0.0972 -0.2584 47dop H74 6472 4.723 0.014 3.385 -1.4536 -2.4170 0.0025 47dop H75 6473 4.859 -0.015 3.278 0.0856 0.1460 1.3853 47dop C41 6474 4.689 -0.153 3.244 -0.6254 -0.5820 0.2257 47dop H76 6475 4.739 -0.192 3.155 -2.3370 -0.4815 -0.8311 47dop H77 6476 4.583 -0.135 3.223 -0.8271 1.4556 2.6090 47dop C42 6477 4.694 -0.247 3.362 -0.2675 -0.2410 -0.4895 47dop H78 6478 4.602 -0.234 3.418 1.2236 1.8373 1.6834 47dop H79 6479 4.780 -0.223 3.424 -1.6022 0.4124 1.1721 47dop C43 6480 4.709 -0.392 3.313 -0.3827 0.2246 0.2992 47dop H80 6481 4.790 -0.402 3.240 0.0920 0.3174 0.8087 47dop H81 6482 4.613 -0.417 3.269 -0.8519 0.1903 1.3154 47dop C44 6483 4.764 -0.483 3.424 0.3400 -0.3967 0.2009 47dop H82 6484 4.872 -0.483 3.442 0.2658 -1.1644 0.6969 47dop H83 6485 4.739 -0.584 3.390 0.4599 0.3741 -2.4332 47dop H84 6486 4.713 -0.470 3.520 2.2883 0.2794 1.1914 48dop C18 6487 4.751 4.694 2.037 0.1650 -0.4816 0.0767 48dop H31 6488 4.722 4.713 2.141 0.0017 -0.5369 0.0410 48dop H32 6489 4.658 4.662 1.988 0.3729 -3.4544 1.3576 48dop H33 6490 4.780 4.790 1.995 -0.8314 0.5820 1.6824 48dop C17 6491 4.856 4.581 2.039 0.0186 -0.2797 -0.3324 48dop H29 6492 4.805 4.486 2.057 0.5076 -0.7331 -1.3196 48dop H30 6493 4.894 4.578 1.937 0.7486 0.1354 -0.0795 48dop C16 6494 4.973 4.597 2.137 0.3617 -0.5758 0.3842 48dop H27 6495 5.038 4.511 2.117 -0.3023 -0.7777 -1.0910 48dop H28 6496 5.029 4.684 2.102 1.7755 -2.2910 -1.9183 48dop C15 6497 4.935 4.611 2.287 -0.1464 0.8929 0.7803 48dop H25 6498 4.881 4.704 2.304 1.1392 1.8764 -0.2326 48dop H26 6499 4.867 4.527 2.302 -0.6049 0.4189 -2.9963 48dop C14 6500 5.053 4.605 2.373 -0.6487 0.8235 -0.2322 48dop H23 6501 5.091 4.503 2.372 -1.7219 0.4003 0.6180 48dop H24 6502 5.131 4.670 2.332 -0.2646 0.0858 -0.6912 48dop C13 6503 5.028 4.653 2.516 -0.5012 0.1969 -1.1333 48dop H21 6504 4.983 4.752 2.503 -1.4269 -0.4230 -3.0519 48dop H22 6505 4.956 4.581 2.555 -0.6740 -0.5329 -2.7133 48dop C12 6506 5.166 4.655 2.596 -0.1001 -0.7384 -0.5835 48dop H19 6507 5.221 4.561 2.594 3.3693 1.1251 0.1373 48dop H20 6508 5.229 4.733 2.552 0.4783 -1.2643 -0.6971 48dop C11 6509 5.143 4.701 2.742 0.5805 0.1574 -0.2301 48dop H17 6510 5.091 4.796 2.751 -2.5587 -1.3719 -0.7610 48dop H18 6511 5.073 4.623 2.774 -1.5764 0.0930 -4.4593 48dop C10 6512 5.270 4.701 2.819 -0.0472 0.6993 0.7436 48dop H16 6513 5.290 4.609 2.873 -1.7750 0.7658 1.5457 48dop C9 6514 5.361 4.796 2.839 -0.0768 0.0555 1.1525 48dop H15 6515 5.455 4.770 2.887 2.0230 1.3092 -1.9614 48dop C8 6516 5.360 4.928 2.773 -0.9580 -0.8152 -0.1438 48dop H13 6517 5.264 4.942 2.721 -1.6723 -0.5026 1.2167 48dop H14 6518 5.365 5.012 2.843 1.2448 1.0231 -2.3109 48dop C7 6519 5.475 4.943 2.671 0.1512 -0.4077 -0.2439 48dop H11 6520 5.568 4.951 2.728 -0.0312 1.4582 -0.1308 48dop H12 6521 5.479 4.864 2.596 -1.5275 -0.2458 -0.5529 48dop C6 6522 5.449 5.082 2.595 0.2916 0.1078 0.0944 48dop H9 6523 5.353 5.075 2.544 0.2258 -1.7879 0.3915 48dop H10 6524 5.440 5.169 2.660 1.0953 -0.8943 1.5965 48dop C5 6525 5.543 5.115 2.471 0.1624 0.0060 -0.1583 48dop H7 6526 5.553 5.031 2.402 2.6546 1.3688 -1.5923 48dop H8 6527 5.500 5.196 2.412 0.0942 -1.1127 -1.6987 48dop C4 6528 5.686 5.157 2.531 0.3202 -0.3154 0.2900 48dop H5 6529 5.672 5.248 2.589 -1.7474 -0.1671 -0.3561 48dop H6 6530 5.721 5.074 2.591 0.3557 -1.1401 -0.8314 48dop C3 6531 5.788 5.185 2.420 -0.2193 -0.4065 0.7796 48dop H3 6532 5.795 5.092 2.363 -2.1284 0.1643 -0.4728 48dop H4 6533 5.756 5.264 2.352 0.3021 -1.3053 -0.5668 48dop C2 6534 5.931 5.217 2.471 0.1779 -0.2990 0.5064 48dop H1 6535 5.918 5.300 2.540 -0.1311 0.0367 0.0581 48dop H2 6536 5.975 5.139 2.533 -1.0612 -0.7806 0.8128 48dop C1 6537 6.032 5.231 2.360 0.1786 0.0081 0.1420 48dop O1 6538 6.082 5.128 2.317 0.3326 0.2837 0.2295 48dop O7 6539 6.047 5.354 2.313 -0.4544 -0.5157 0.3526 48dop C26 6540 6.136 5.374 2.200 -0.4399 -0.2003 -0.5609 48dop H50 6541 6.182 5.473 2.208 0.4041 -0.6998 1.3337 48dop H51 6542 6.227 5.316 2.214 0.3018 0.4241 -2.3797 48dop C25 6543 6.067 5.327 2.073 0.3548 0.1867 0.2682 48dop C24 6544 6.165 5.348 1.956 -0.2074 -0.2201 0.4759 48dop O4 6545 6.121 5.270 1.841 0.2346 0.5252 -0.3948 48dop P1 6546 6.007 5.324 1.750 0.1669 -0.2203 0.2786 48dop O2 6547 5.977 5.470 1.755 -0.0582 -0.5903 0.2377 48dop O3 6548 6.045 5.312 1.611 0.0734 -0.0207 -0.8506 48dop O5 6549 5.872 5.250 1.797 -0.0267 0.3376 -0.5406 48dop C23 6550 5.879 5.107 1.817 -0.0014 0.2804 -0.2341 48dop C19 6551 5.751 5.047 1.867 -0.2637 -1.0831 0.1243 48dop N1 6552 5.631 5.056 1.773 0.3340 0.7577 0.2853 48dop C20 6553 5.525 4.977 1.839 -0.6039 -0.4008 0.1755 48dop H36 6554 5.533 4.993 1.947 -2.0528 -0.8652 0.3757 48dop H37 6555 5.532 4.870 1.819 1.3492 -0.3080 0.1672 48dop H38 6556 5.439 5.012 1.782 1.3902 1.3046 -1.9581 48dop C21 6557 5.655 5.010 1.632 -0.3734 0.0234 -0.5971 48dop H39 6558 5.573 5.055 1.576 -1.8220 2.0750 2.8575 48dop H40 6559 5.746 5.063 1.604 -1.8818 2.9199 -0.4277 48dop H41 6560 5.651 4.902 1.620 -2.8293 0.1001 -0.9775 48dop C22 6561 5.588 5.197 1.768 1.1833 -0.3870 0.0072 48dop H42 6562 5.603 5.252 1.861 2.7251 -0.6464 -0.0661 48dop H43 6563 5.481 5.194 1.744 0.8557 -1.2033 1.3984 48dop H44 6564 5.649 5.249 1.694 2.1682 1.5378 2.0706 48dop H34 6565 5.762 4.945 1.902 -0.9024 -0.5605 1.9950 48dop H35 6566 5.724 5.099 1.960 -2.5446 -1.7495 -0.1090 48dop H45 6567 5.891 5.072 1.714 0.4432 -0.2909 0.0075 48dop H46 6568 5.966 5.069 1.872 -1.6184 -0.3147 2.0283 48dop H47 6569 6.169 5.454 1.928 1.4784 0.3533 2.5828 48dop H48 6570 6.268 5.324 1.983 -1.0924 -1.1303 3.4830 48dop H49 6571 6.050 5.219 2.079 3.6874 -0.3726 2.5463 48dop O6 6572 5.937 5.394 2.059 0.1652 -0.8967 0.2280 48dop C27 6573 5.928 5.531 2.048 0.1929 -0.2737 -1.1846 48dop O8 6574 6.023 5.607 2.069 -0.4313 -0.2255 0.1613 48dop C28 6575 5.787 5.578 2.027 -0.6607 -0.4208 -0.4599 48dop H52 6576 5.726 5.492 1.999 0.8521 -2.1193 1.1923 48dop H53 6577 5.788 5.654 1.948 -0.7169 1.2462 1.0954 48dop C29 6578 5.744 5.645 2.152 0.9098 -0.4680 -0.6835 48dop H54 6579 5.649 5.698 2.137 1.2758 0.0842 -1.0977 48dop H55 6580 5.804 5.732 2.178 0.3383 -0.4282 0.5730 48dop C30 6581 5.735 5.555 2.281 0.2396 0.3712 0.5291 48dop H56 6582 5.822 5.492 2.300 0.0920 -1.3521 -3.4939 48dop H57 6583 5.670 5.470 2.257 2.6824 -0.9537 -2.0103 48dop C31 6584 5.680 5.622 2.405 0.3288 -0.5040 -0.2499 48dop H58 6585 5.585 5.674 2.391 -0.6466 -1.8647 1.0602 48dop H59 6586 5.755 5.693 2.440 -0.5174 0.3464 -0.1051 48dop C32 6587 5.658 5.527 2.526 -0.0117 0.0856 -0.4632 48dop H60 6588 5.757 5.486 2.550 -0.5620 -0.0689 1.7030 48dop H61 6589 5.600 5.435 2.511 -0.7381 0.3448 0.6738 48dop C33 6590 5.593 5.607 2.641 0.7350 0.0172 0.1410 48dop H62 6591 5.500 5.650 2.604 1.6663 2.6226 0.6346 48dop H63 6592 5.660 5.690 2.662 0.9124 0.4942 -2.1062 48dop C34 6593 5.573 5.537 2.770 -0.1755 -0.2327 -0.1050 48dop H64 6594 5.670 5.503 2.809 -0.2153 -0.0043 0.1998 48dop H65 6595 5.516 5.444 2.761 -1.7073 0.6065 0.5318 48dop C35 6596 5.516 5.637 2.870 0.1335 0.7672 -0.2542 48dop H66 6597 5.581 5.723 2.883 1.5771 -0.4423 0.9245 48dop C36 6598 5.389 5.626 2.921 -0.0646 -0.8588 -0.7099 48dop H67 6599 5.336 5.709 2.967 -0.1371 0.5987 -3.2251 48dop C37 6600 5.297 5.505 2.901 -0.3798 0.0508 -0.2025 48dop H68 6601 5.323 5.454 2.808 1.9507 2.3415 -0.9495 48dop H69 6602 5.197 5.547 2.891 -0.5798 -0.7510 -2.0465 48dop C38 6603 5.308 5.406 3.021 -0.4489 -0.5522 -0.0644 48dop H70 6604 5.294 5.451 3.119 2.1527 2.4853 -0.9148 48dop H71 6605 5.414 5.379 3.032 0.0296 0.4644 -1.7426 48dop C39 6606 5.214 5.285 2.997 0.7513 -0.2754 -0.6387 48dop H72 6607 5.221 5.246 2.896 3.1781 -1.8833 0.0612 48dop H73 6608 5.111 5.316 3.019 0.3688 -1.3492 -0.8843 48dop C40 6609 5.237 5.164 3.091 0.2680 -0.8979 0.9617 48dop H74 6610 5.227 5.177 3.199 1.2014 -1.1947 1.0948 48dop H75 6611 5.342 5.139 3.074 -0.0226 -0.1307 -2.8843 48dop C41 6612 5.151 5.039 3.065 0.3455 -0.1605 0.0221 48dop H76 6613 5.181 5.013 2.964 -0.1669 0.1793 -0.2208 48dop H77 6614 5.045 5.067 3.057 0.9148 2.1393 -0.1899 48dop C42 6615 5.173 4.921 3.161 -0.4232 -0.0615 0.0831 48dop H78 6616 5.143 4.958 3.259 -1.3185 1.0588 -0.6026 48dop H79 6617 5.279 4.891 3.160 -0.7181 -1.1497 -0.8461 48dop C43 6618 5.090 4.805 3.116 0.1020 -0.1535 -0.4717 48dop H80 6619 5.120 4.779 3.014 0.1404 -2.4459 0.0683 48dop H81 6620 4.982 4.825 3.114 -0.3700 -2.2869 0.1972 48dop C44 6621 5.109 4.683 3.208 0.3042 -0.0210 0.8538 48dop H82 6622 5.216 4.664 3.214 0.5498 1.0629 0.2834 48dop H83 6623 5.050 4.595 3.181 2.0130 -1.0500 0.3103 48dop H84 6624 5.078 4.708 3.310 -1.4243 -1.7684 0.8166 49dop C18 6625 1.675 3.176 2.982 -0.6205 -0.4717 0.0235 49dop H31 6626 1.761 3.243 2.983 1.2312 -2.7102 1.2889 49dop H32 6627 1.607 3.207 3.062 -0.0164 -0.8261 0.6822 49dop H33 6628 1.623 3.184 2.886 -3.4881 -0.7739 1.4331 49dop C17 6629 1.726 3.036 3.005 -0.2620 0.0288 0.1895 49dop H29 6630 1.754 3.030 3.111 -0.4222 -1.9894 0.1485 49dop H30 6631 1.648 2.962 2.988 0.9639 -1.6220 1.3658 49dop C16 6632 1.840 2.982 2.914 0.0496 0.4740 0.3788 49dop H27 6633 1.932 3.041 2.909 -0.2904 0.9326 -1.4957 49dop H28 6634 1.867 2.886 2.959 -0.9007 0.6253 1.2978 49dop C15 6635 1.785 2.961 2.773 0.1606 0.1239 0.9840 49dop H25 6636 1.693 2.902 2.768 0.5201 -0.3800 0.0708 49dop H26 6637 1.771 3.065 2.744 4.0230 1.7900 4.2260 49dop C14 6638 1.908 2.902 2.686 0.6608 -0.1675 0.4878 49dop H23 6639 1.990 2.974 2.681 1.5748 -1.1727 0.5835 49dop H24 6640 1.935 2.813 2.743 1.6097 0.6332 1.3340 49dop C13 6641 1.853 2.878 2.541 0.1091 0.2226 -0.7784 49dop H21 6642 1.775 2.801 2.537 1.4444 -1.2298 0.0728 49dop H22 6643 1.812 2.975 2.512 0.8547 1.0078 0.6639 49dop C12 6644 1.966 2.836 2.438 0.5256 0.2302 0.5463 49dop H19 6645 2.031 2.921 2.414 0.3791 -0.0112 -0.8230 49dop H20 6646 2.031 2.768 2.494 -1.8226 -2.8132 -0.1324 49dop C11 6647 1.911 2.760 2.315 0.5683 0.3399 0.6636 49dop H17 6648 1.991 2.740 2.243 0.1798 2.4114 -0.4406 49dop H18 6649 1.884 2.658 2.339 0.8697 0.7576 3.0581 49dop C10 6650 1.797 2.828 2.244 0.7034 0.6447 -0.4604 49dop H16 6651 1.823 2.926 2.203 0.5743 0.4506 -1.0246 49dop C9 6652 1.673 2.786 2.239 -0.9989 0.3550 0.1810 49dop H15 6653 1.604 2.851 2.185 0.7528 0.8020 -1.6518 49dop C8 6654 1.619 2.652 2.295 0.0321 -0.9087 -0.1636 49dop H13 6655 1.688 2.601 2.363 -1.6235 -0.3515 2.0843 49dop H14 6656 1.526 2.669 2.351 1.0819 0.6175 1.2041 49dop C7 6657 1.591 2.558 2.179 -0.1750 0.2184 0.7962 49dop H11 6658 1.528 2.600 2.100 2.8678 2.4065 -0.6444 49dop H12 6659 1.681 2.531 2.124 -1.4132 -0.8094 -0.8148 49dop C6 6660 1.537 2.421 2.235 -0.0829 0.5435 -0.0376 49dop H9 6661 1.624 2.371 2.277 -0.2394 -1.7592 -2.1760 49dop H10 6662 1.474 2.433 2.323 0.2694 -0.7893 0.4070 49dop C5 6663 1.462 2.335 2.122 -0.1922 -0.0832 -0.7327 49dop H7 6664 1.390 2.401 2.072 0.6417 1.8834 0.5593 49dop H8 6665 1.533 2.294 2.050 -1.7451 -2.2064 -1.1693 49dop C4 6666 1.386 2.216 2.181 -0.1947 0.0280 -0.0715 49dop H5 6667 1.444 2.136 2.227 -3.1504 -1.9077 0.5934 49dop H6 6668 1.308 2.253 2.248 0.3533 -0.6808 0.9768 49dop C3 6669 1.314 2.134 2.074 0.2317 0.3512 0.0439 49dop H3 6670 1.246 2.196 2.015 -1.8177 -1.4112 0.4281 49dop H4 6671 1.392 2.083 2.016 0.0817 0.1993 -0.0238 49dop C2 6672 1.228 2.022 2.140 0.6236 -0.1295 0.4445 49dop H1 6673 1.289 1.943 2.183 0.4229 -1.1517 -1.0875 49dop H2 6674 1.169 2.075 2.215 0.3542 1.0949 -0.5810 49dop C1 6675 1.131 1.942 2.050 -0.1300 -0.7284 -0.3101 49dop O1 6676 1.106 1.965 1.932 0.1758 0.4566 0.5072 49dop O7 6677 1.061 1.848 2.118 0.1921 -0.5228 -0.1446 49dop C26 6678 0.958 1.771 2.060 0.4895 0.0658 0.2685 49dop H50 6679 0.912 1.716 2.142 2.0273 2.3094 2.7928 49dop H51 6680 0.877 1.835 2.026 0.4435 -0.7191 -1.2096 49dop C25 6681 1.021 1.670 1.959 -0.0669 -0.7220 -0.1520 49dop C24 6682 0.912 1.600 1.872 -0.8513 -0.3653 0.4517 49dop O4 6683 0.991 1.519 1.788 0.5559 0.4938 -0.4933 49dop P1 6684 0.912 1.449 1.669 0.2273 -0.4900 -0.4263 49dop O2 6685 0.786 1.372 1.705 0.3847 -0.3253 -0.0784 49dop O3 6686 0.852 1.543 1.566 0.2306 0.2386 0.6068 49dop O5 6687 1.034 1.368 1.597 -0.5066 0.0378 -0.1646 49dop C23 6688 1.101 1.272 1.681 0.2686 -0.3704 -0.1491 49dop C19 6689 1.226 1.229 1.613 0.1622 0.1932 -0.1541 49dop N1 6690 1.255 1.081 1.608 -0.0877 -0.5534 -0.1320 49dop C20 6691 1.391 1.056 1.544 -0.7209 0.6034 -0.5679 49dop H36 6692 1.415 0.950 1.545 0.7231 0.9110 -0.5587 49dop H37 6693 1.471 1.100 1.604 -1.1427 0.8807 -0.2044 49dop H38 6694 1.377 1.089 1.441 -1.2605 0.3958 -0.5608 49dop C21 6695 1.158 0.992 1.526 -0.5032 -0.1874 0.3631 49dop H39 6696 1.064 0.991 1.581 -1.1824 -0.7858 -0.7553 49dop H40 6697 1.200 0.891 1.517 2.0015 0.9487 -3.0338 49dop H41 6698 1.142 1.033 1.426 -0.4488 -2.1231 -0.5038 49dop C22 6699 1.262 1.032 1.747 -0.0699 0.3069 -0.0186 49dop H42 6700 1.338 1.096 1.792 0.1395 -0.5278 0.8409 49dop H43 6701 1.283 0.925 1.744 -1.0287 0.1170 -0.6254 49dop H44 6702 1.159 1.045 1.780 -0.4499 1.5803 -1.5963 49dop H34 6703 1.218 1.268 1.512 -2.2980 -0.3477 -0.2316 49dop H35 6704 1.312 1.276 1.661 1.5308 -0.1200 -2.1752 49dop H45 6705 1.136 1.316 1.775 -0.8008 0.4159 -0.0977 49dop H46 6706 1.034 1.189 1.707 -1.7360 1.1012 -0.3601 49dop H47 6707 0.833 1.546 1.926 -1.5184 -2.0968 -2.0295 49dop H48 6708 0.862 1.671 1.805 -0.9853 -0.3892 0.5257 49dop H49 6709 1.098 1.706 1.891 0.7434 -2.3677 -0.1721 49dop O6 6710 1.089 1.568 2.034 0.8071 0.3685 -0.6137 49dop C27 6711 1.215 1.583 2.079 -0.0056 0.0596 -0.1128 49dop O8 6712 1.287 1.676 2.058 -0.1220 -0.3071 0.2209 49dop C28 6713 1.258 1.464 2.159 0.0726 -0.4280 0.2939 49dop H52 6714 1.366 1.467 2.167 -0.0080 0.1560 1.4983 49dop H53 6715 1.234 1.369 2.111 0.5912 -0.1475 -0.5265 49dop C29 6716 1.199 1.461 2.300 0.6529 -0.5463 -0.5460 49dop H54 6717 1.187 1.556 2.351 -3.5627 -1.4819 0.5695 49dop H55 6718 1.253 1.391 2.364 -0.3993 -1.0307 -0.1650 49dop C30 6719 1.064 1.388 2.308 0.7791 -0.2418 0.2153 49dop H56 6720 1.081 1.288 2.269 1.8150 0.7857 -2.1383 49dop H57 6721 0.990 1.435 2.243 -1.0255 0.0685 2.3346 49dop C31 6722 1.005 1.381 2.455 -0.6256 -0.4181 -0.1694 49dop H58 6723 0.980 1.482 2.487 0.5314 -0.1287 -0.1296 49dop H59 6724 1.089 1.347 2.516 -1.5469 0.4339 1.6656 49dop C32 6725 0.891 1.284 2.468 -0.2691 -0.0098 0.0811 49dop H60 6726 0.925 1.181 2.454 0.0572 0.3098 -1.7711 49dop H61 6727 0.821 1.307 2.387 0.8663 -2.1986 -1.6341 49dop C33 6728 0.820 1.299 2.607 0.2015 0.4224 0.1371 49dop H62 6729 0.797 1.403 2.630 1.1974 0.3359 1.6905 49dop H63 6730 0.887 1.267 2.687 -0.6466 0.8722 1.0490 49dop C34 6731 0.695 1.210 2.614 0.5960 0.3214 0.2723 49dop H64 6732 0.655 1.220 2.513 -0.8053 -0.7198 0.7000 49dop H65 6733 0.621 1.243 2.688 -0.0828 -1.7850 0.5945 49dop C35 6734 0.727 1.067 2.634 -0.2647 -0.1138 0.5100 49dop H66 6735 0.748 1.011 2.543 0.9761 0.5870 0.3440 49dop C36 6736 0.748 1.012 2.752 0.2265 -0.3492 -0.1645 49dop H67 6737 0.787 0.911 2.763 1.4503 0.3483 2.9906 49dop C37 6738 0.748 1.086 2.887 -0.0245 -0.0772 -0.1222 49dop H68 6739 0.700 1.184 2.883 -1.4997 -0.6683 1.7476 49dop H69 6740 0.845 1.106 2.933 -0.0666 0.0318 -0.0794 49dop C38 6741 0.667 1.002 2.992 -0.7032 0.4383 0.5586 49dop H70 6742 0.721 0.910 3.017 0.6975 1.1301 0.1961 49dop H71 6743 0.572 0.976 2.944 0.1523 -0.1132 -0.9190 49dop C39 6744 0.645 1.074 3.120 0.6639 0.1119 -0.3699 49dop H72 6745 0.571 1.018 3.178 -0.4970 3.4600 1.6354 49dop H73 6746 0.584 1.161 3.097 -1.2780 -1.5715 -2.0561 49dop C40 6747 0.781 1.106 3.193 0.2493 -0.0083 -0.5021 49dop H74 6748 0.824 1.197 3.151 1.0862 1.7136 3.6478 49dop H75 6749 0.854 1.027 3.173 -0.4814 -0.3790 -1.8331 49dop C41 6750 0.741 1.121 3.345 -0.4687 0.2733 -0.4283 49dop H76 6751 0.649 1.179 3.344 -1.3906 -1.1011 -2.3288 49dop H77 6752 0.815 1.183 3.397 0.0891 -1.6485 1.1942 49dop C42 6753 0.736 0.992 3.419 -0.3337 0.5742 -0.0443 49dop H78 6754 0.826 0.931 3.405 0.7329 1.7586 1.3644 49dop H79 6755 0.663 0.925 3.373 1.5498 -0.4287 -1.7089 49dop C43 6756 0.699 0.996 3.572 -0.7189 0.0977 0.1481 49dop H80 6757 0.768 1.054 3.634 -1.9259 -0.4556 2.1209 49dop H81 6758 0.711 0.893 3.606 0.0605 0.1557 0.0868 49dop C44 6759 0.557 1.036 3.605 0.1268 0.1293 -0.4019 49dop H82 6760 0.516 1.014 3.703 0.1952 -2.7739 -0.9134 49dop H83 6761 0.491 0.984 3.534 -0.1999 -1.7398 1.1766 49dop H84 6762 0.546 1.143 3.590 -2.7002 0.1566 1.1644 50dop C18 6763 1.990 1.642 3.655 0.2616 0.2067 -0.5159 50dop H31 6764 2.096 1.640 3.682 0.4573 0.0074 -1.2971 50dop H32 6765 1.926 1.660 3.743 -0.0587 1.7900 -1.0474 50dop H33 6766 1.967 1.736 3.606 1.7602 0.5192 -0.6520 50dop C17 6767 1.946 1.521 3.573 -0.1301 -0.0028 0.1835 50dop H29 6768 2.005 1.506 3.482 0.1656 -1.3456 0.5814 50dop H30 6769 1.951 1.426 3.626 -2.7634 -0.4200 -0.2023 50dop C16 6770 1.797 1.534 3.534 -0.2014 -0.7747 0.4169 50dop H27 6771 1.739 1.519 3.626 -0.7003 -0.9982 0.0736 50dop H28 6772 1.776 1.633 3.495 1.6205 -0.5060 0.0310 50dop C15 6773 1.755 1.436 3.425 0.1232 -0.0438 -0.3823 50dop H25 6774 1.814 1.449 3.333 2.0301 -0.3090 0.7470 50dop H26 6775 1.776 1.334 3.459 -0.5066 -0.1352 -0.2627 50dop C14 6776 1.603 1.442 3.390 -0.3550 -0.0005 -0.3860 50dop H23 6777 1.548 1.484 3.474 0.4441 -2.2692 1.3919 50dop H24 6778 1.602 1.502 3.299 3.3628 -2.2155 -2.1397 50dop C13 6779 1.555 1.302 3.351 0.6808 0.0665 -0.0557 50dop H21 6780 1.594 1.267 3.255 0.8113 0.7940 -0.2801 50dop H22 6781 1.586 1.233 3.429 -1.4625 0.8513 1.5819 50dop C12 6782 1.399 1.296 3.345 -0.4440 -0.0497 -0.0795 50dop H19 6783 1.375 1.189 3.341 -2.3657 0.3159 0.6816 50dop H20 6784 1.367 1.340 3.440 -0.7697 1.4549 -0.8684 50dop C11 6785 1.334 1.357 3.222 0.0273 -0.1304 0.1007 50dop H17 6786 1.347 1.465 3.228 0.5552 0.0322 -2.5898 50dop H18 6787 1.400 1.323 3.141 -1.4307 2.4995 -2.3836 50dop C10 6788 1.188 1.318 3.201 -0.5243 -0.5097 -0.0584 50dop H16 6789 1.129 1.354 3.285 0.6084 1.8138 -0.1768 50dop C9 6790 1.139 1.234 3.108 -0.5016 0.4733 -0.2859 50dop H15 6791 1.034 1.207 3.121 -0.2304 -0.6216 -0.2581 50dop C8 6792 1.227 1.150 3.010 0.3460 -0.4877 0.2737 50dop H13 6793 1.322 1.136 3.062 -0.0418 1.5231 1.6170 50dop H14 6794 1.176 1.053 3.004 0.5988 -0.7013 1.4807 50dop C7 6795 1.256 1.213 2.876 -0.3102 0.1788 -0.2661 50dop H11 6796 1.173 1.250 2.815 -0.2866 -0.4189 -0.6704 50dop H12 6797 1.321 1.300 2.886 -0.2241 0.2462 -1.3481 50dop C6 6798 1.344 1.120 2.788 0.3340 0.1493 -0.2970 50dop H9 6799 1.441 1.100 2.832 0.4505 -0.7683 -0.9385 50dop H10 6800 1.288 1.029 2.766 -0.4123 0.7115 -0.7961 50dop C5 6801 1.371 1.189 2.653 0.4793 0.3186 -1.2014 50dop H7 6802 1.274 1.203 2.605 -0.4445 1.5592 0.8827 50dop H8 6803 1.410 1.288 2.678 0.6682 0.1760 -0.9197 50dop C4 6804 1.457 1.106 2.559 -0.4413 -0.3229 0.8794 50dop H5 6805 1.558 1.107 2.601 -0.6126 0.9266 1.2987 50dop H6 6806 1.421 1.003 2.549 -1.0611 0.1242 -4.7157 50dop C3 6807 1.455 1.156 2.408 -0.1040 -0.4711 -0.3818 50dop H3 6808 1.350 1.151 2.379 -0.4840 0.3879 0.7662 50dop H4 6809 1.500 1.255 2.403 3.9884 -2.0168 1.2364 50dop C2 6810 1.542 1.059 2.326 0.2959 -0.1863 -0.4511 50dop H1 6811 1.645 1.075 2.361 0.7184 0.6961 -2.0183 50dop H2 6812 1.522 0.953 2.343 -0.7342 0.2026 0.9502 50dop C1 6813 1.545 1.104 2.186 -0.7695 0.0179 0.0849 50dop O1 6814 1.482 1.199 2.146 -0.1692 -0.2009 0.2286 50dop O7 6815 1.625 1.026 2.108 0.4047 0.5721 0.0027 50dop C26 6816 1.660 1.067 1.975 -0.0571 -0.2942 0.1217 50dop H50 6817 1.706 0.986 1.917 1.7726 -0.1746 1.3395 50dop H51 6818 1.571 1.101 1.921 0.7388 1.0782 -0.3799 50dop C25 6819 1.755 1.192 1.981 0.7338 -0.4571 -0.2016 50dop C24 6820 1.737 1.280 1.853 0.5321 0.0826 -0.2263 50dop O4 6821 1.731 1.201 1.735 -0.7392 -0.2761 0.2800 50dop P1 6822 1.731 1.271 1.592 0.3899 -0.1671 0.2182 50dop O2 6823 1.615 1.227 1.516 -0.0403 -0.2826 0.0349 50dop O3 6824 1.733 1.420 1.599 0.2272 -0.4026 -0.2464 50dop O5 6825 1.869 1.224 1.526 -0.3327 -0.0371 0.3463 50dop C23 6826 1.989 1.265 1.607 0.9830 0.1726 0.1665 50dop C19 6827 2.116 1.211 1.549 0.3198 -0.9433 -0.0589 50dop N1 6828 2.155 1.258 1.411 -0.1142 0.8925 0.9825 50dop C20 6829 2.060 1.200 1.305 -0.6787 -0.2912 0.2719 50dop H36 6830 1.963 1.249 1.314 -0.5074 0.4554 -1.4359 50dop H37 6831 2.050 1.094 1.327 1.5242 -0.4347 0.8124 50dop H38 6832 2.099 1.201 1.202 -2.0007 -1.2720 -0.2679 50dop C21 6833 2.286 1.201 1.375 -0.2253 0.7783 0.4920 50dop H39 6834 2.332 1.266 1.301 0.9010 0.5593 0.9845 50dop H40 6835 2.271 1.099 1.339 -0.8111 0.6449 1.1073 50dop H41 6836 2.344 1.207 1.467 -0.8763 0.5599 0.9254 50dop C22 6837 2.159 1.412 1.408 0.7434 0.1706 0.0812 50dop H42 6838 2.165 1.445 1.304 -2.3434 2.6957 0.5651 50dop H43 6839 2.247 1.450 1.460 -0.6193 0.1914 2.4804 50dop H44 6840 2.064 1.448 1.447 0.2372 -2.4414 1.4974 50dop H34 6841 2.201 1.254 1.603 0.1717 2.0782 -1.9663 50dop H35 6842 2.125 1.103 1.544 -1.1929 -1.0960 -0.0864 50dop H45 6843 1.981 1.373 1.620 0.2169 0.2541 -0.8906 50dop H46 6844 1.971 1.224 1.706 1.2954 -1.7709 -0.5459 50dop H47 6845 1.644 1.337 1.856 -0.0057 -0.8034 2.2046 50dop H48 6846 1.815 1.357 1.861 -2.2633 3.0074 0.9671 50dop H49 6847 1.732 1.253 2.069 -1.1745 -2.6611 0.9360 50dop O6 6848 1.897 1.142 1.987 0.6843 -0.1658 -0.5127 50dop C27 6849 1.948 1.125 2.113 0.0840 0.0983 0.2506 50dop O8 6850 1.881 1.137 2.212 0.7360 0.0045 -0.4388 50dop C28 6851 2.100 1.092 2.125 0.4287 0.3520 0.1467 50dop H52 6852 2.149 1.151 2.048 -1.2082 1.2569 -0.2632 50dop H53 6853 2.121 0.987 2.102 -1.0176 0.3418 -1.3871 50dop C29 6854 2.160 1.127 2.260 -0.2724 0.1383 -0.5144 50dop H54 6855 2.113 1.063 2.336 2.1343 1.5016 2.3224 50dop H55 6856 2.155 1.232 2.290 2.3410 0.7593 -1.9709 50dop C30 6857 2.307 1.089 2.253 -0.1312 -0.7135 0.7553 50dop H56 6858 2.352 1.164 2.187 -0.9122 -0.3228 0.6487 50dop H57 6859 2.322 0.994 2.203 1.9400 -0.1297 0.1678 50dop C31 6860 2.373 1.086 2.394 0.2128 -0.4369 -0.3359 50dop H58 6861 2.334 0.999 2.447 0.5338 -0.2815 0.1572 50dop H59 6862 2.341 1.178 2.442 -0.6469 -0.0988 -1.4949 50dop C32 6863 2.527 1.101 2.388 0.0112 0.1755 1.2426 50dop H60 6864 2.566 1.181 2.324 -1.1673 -0.4075 -0.2795 50dop H61 6865 2.560 1.016 2.326 1.4220 0.1979 1.9263 50dop C33 6866 2.593 1.112 2.521 0.4203 -0.2722 -0.4640 50dop H62 6867 2.566 1.036 2.594 2.2954 0.3412 0.9537 50dop H63 6868 2.574 1.204 2.578 0.0873 0.2280 -1.3614 50dop C34 6869 2.747 1.104 2.494 -0.3422 0.0868 0.0849 50dop H64 6870 2.784 1.168 2.414 -0.0560 1.3988 1.2336 50dop H65 6871 2.769 0.998 2.477 -3.9449 -1.4004 3.2451 50dop C35 6872 2.824 1.141 2.622 -0.3617 -0.0854 -0.0286 50dop H66 6873 2.878 1.060 2.670 -0.0447 -0.1417 -0.4647 50dop C36 6874 2.856 1.266 2.659 -0.1020 -0.1043 1.0523 50dop H67 6875 2.924 1.289 2.740 1.5737 0.3809 -0.4238 50dop C37 6876 2.807 1.393 2.590 -0.4284 -0.6604 -0.4294 50dop H68 6877 2.709 1.383 2.543 -0.4724 -1.0628 -0.2532 50dop H69 6878 2.878 1.424 2.514 0.2420 -0.8568 0.1017 50dop C38 6879 2.797 1.512 2.690 0.1183 -0.2881 -0.2321 50dop H70 6880 2.770 1.604 2.637 -1.7790 -1.8600 -2.1709 50dop H71 6881 2.892 1.538 2.736 -0.5162 -0.0926 1.0037 50dop C39 6882 2.704 1.483 2.805 0.5834 0.6238 0.0055 50dop H72 6883 2.735 1.396 2.864 -3.3684 -1.4780 -0.6607 50dop H73 6884 2.610 1.443 2.764 -0.0712 2.3645 -0.2520 50dop C40 6885 2.681 1.595 2.909 -0.0541 -0.2666 0.1391 50dop H74 6886 2.615 1.665 2.857 0.7625 2.4213 2.4949 50dop H75 6887 2.772 1.648 2.938 0.4573 -0.6039 -0.7980 50dop C41 6888 2.605 1.541 3.023 -0.3088 0.2308 -0.3768 50dop H76 6889 2.669 1.470 3.077 -1.2929 -0.1422 0.3207 50dop H77 6890 2.523 1.475 2.994 1.5291 -0.7893 -3.9445 50dop C42 6891 2.551 1.654 3.112 0.5795 -0.1643 -0.9085 50dop H78 6892 2.482 1.721 3.061 -1.6264 -0.0793 1.9410 50dop H79 6893 2.643 1.703 3.143 -0.0696 1.0028 -0.7772 50dop C43 6894 2.471 1.620 3.242 -0.5050 0.3216 0.1880 50dop H80 6895 2.540 1.551 3.290 1.3114 1.4005 -0.7726 50dop H81 6896 2.385 1.555 3.221 0.2176 -1.1659 1.5843 50dop C44 6897 2.440 1.749 3.310 -0.0134 -0.1928 -0.3556 50dop H82 6898 2.373 1.726 3.393 0.3427 -2.4620 -0.6334 50dop H83 6899 2.384 1.819 3.246 -0.2061 1.2102 1.2841 50dop H84 6900 2.537 1.785 3.345 -0.8003 -1.6275 3.7782 51dop C18 6901 4.575 3.368 3.592 -0.1025 0.3844 -0.5516 51dop H31 6902 4.545 3.456 3.535 1.9352 1.3813 -0.1822 51dop H32 6903 4.685 3.365 3.591 -0.1051 0.3610 -2.1652 51dop H33 6904 4.542 3.394 3.693 1.4565 2.5310 -0.5126 51dop C17 6905 4.503 3.243 3.553 -0.0401 0.1088 0.0247 51dop H29 6906 4.512 3.165 3.629 -3.7267 -0.8800 -0.3405 51dop H30 6907 4.397 3.269 3.547 0.1450 0.6888 -0.9924 51dop C16 6908 4.547 3.187 3.411 -0.0308 -0.6493 0.1770 51dop H27 6909 4.556 3.274 3.346 1.6749 1.5063 3.0214 51dop H28 6910 4.644 3.139 3.421 0.3421 0.3344 1.6577 51dop C15 6911 4.432 3.082 3.367 0.1624 -0.6155 -0.8768 51dop H25 6912 4.426 3.002 3.442 -0.6094 -0.3401 -0.6340 51dop H26 6913 4.336 3.134 3.362 0.2041 -0.0961 1.8864 51dop C14 6914 4.470 3.014 3.239 0.4179 -0.4039 0.4932 51dop H23 6915 4.477 3.094 3.166 -1.6329 -0.5968 0.0044 51dop H24 6916 4.570 2.972 3.247 -0.2978 -2.3406 -0.0819 51dop C13 6917 4.359 2.913 3.196 -0.0694 0.1287 0.0093 51dop H21 6918 4.353 2.841 3.278 1.3568 1.1090 1.0165 51dop H22 6919 4.262 2.963 3.188 -0.4768 -0.5090 0.7253 51dop C12 6920 4.399 2.843 3.065 0.1271 -0.0889 0.1183 51dop H19 6921 4.505 2.814 3.069 -0.8416 -4.3651 4.1323 51dop H20 6922 4.340 2.753 3.044 2.1224 -1.1539 -1.3286 51dop C11 6923 4.387 2.938 2.940 -0.3700 0.0824 0.6549 51dop H17 6924 4.284 2.974 2.938 -1.1070 -1.9543 0.2089 51dop H18 6925 4.446 3.028 2.958 -0.2952 0.3799 -0.9315 51dop C10 6926 4.418 2.866 2.802 -0.3343 -0.5989 0.6295 51dop H16 6927 4.468 2.771 2.815 2.8861 0.6875 -1.1199 51dop C9 6928 4.378 2.910 2.684 -0.8459 0.3104 0.1014 51dop H15 6929 4.401 2.856 2.593 1.1532 -0.6802 1.1320 51dop C8 6930 4.301 3.040 2.656 -0.3929 -0.3544 0.4689 51dop H13 6931 4.214 3.045 2.721 0.7825 0.8620 2.0170 51dop H14 6932 4.364 3.126 2.680 0.3173 -1.3521 2.4065 51dop C7 6933 4.259 3.059 2.509 0.1638 0.7546 0.5224 51dop H11 6934 4.218 3.160 2.504 0.3669 0.8043 -0.2756 51dop H12 6935 4.349 3.062 2.448 -0.6626 2.6789 -0.7212 51dop C6 6936 4.148 2.955 2.464 -0.4339 0.2611 0.0931 51dop H9 6937 4.186 2.853 2.471 -3.2001 -0.9094 -0.2584 51dop H10 6938 4.062 2.965 2.532 0.2942 1.9878 0.8258 51dop C5 6939 4.106 2.991 2.317 -0.8070 0.2011 0.0873 51dop H7 6940 4.083 3.096 2.331 0.0775 0.5662 -1.0099 51dop H8 6941 4.190 2.975 2.249 -0.8290 -0.2452 0.1601 51dop C4 6942 3.975 2.922 2.278 -0.4394 -0.4213 -0.1589 51dop H5 6943 3.982 2.813 2.281 1.1648 -0.3403 1.0105 51dop H6 6944 3.902 2.957 2.352 1.2581 2.1127 0.4610 51dop C3 6945 3.936 2.974 2.137 1.2162 0.1476 -0.3818 51dop H3 6946 3.922 3.082 2.147 0.0474 0.0904 -1.2283 51dop H4 6947 4.025 2.956 2.077 1.4231 1.8165 -0.6300 51dop C2 6948 3.806 2.905 2.087 0.1268 0.2114 0.5450 51dop H1 6949 3.815 2.798 2.064 1.0431 0.2791 0.5294 51dop H2 6950 3.719 2.919 2.151 -0.9079 0.4042 -0.8687 51dop C1 6951 3.760 2.962 1.955 -0.5780 -0.1447 -0.4448 51dop O1 6952 3.834 3.022 1.878 0.0155 0.1978 0.0540 51dop O7 6953 3.630 2.935 1.934 0.7411 -0.1735 0.1718 51dop C26 6954 3.571 2.990 1.813 -0.2012 -0.2855 0.1866 51dop H50 6955 3.479 3.040 1.843 -2.3550 -3.9493 0.3558 51dop H51 6956 3.638 3.057 1.759 -0.4520 0.2673 0.5510 51dop C25 6957 3.541 2.864 1.724 -0.8814 0.3374 0.1333 51dop C24 6958 3.488 2.920 1.589 0.0483 0.7192 0.1838 51dop O4 6959 3.479 2.811 1.494 0.1191 -0.0089 -0.0129 51dop P1 6960 3.461 2.841 1.346 0.5182 -0.2627 0.1460 51dop O2 6961 3.381 2.750 1.254 -0.4486 0.4206 -0.1943 51dop O3 6962 3.396 2.969 1.301 0.1042 0.1696 -0.2091 51dop O5 6963 3.617 2.859 1.311 -0.0877 -0.6274 -0.0921 51dop C23 6964 3.709 2.748 1.320 0.1255 -0.4073 -0.3282 51dop C19 6965 3.857 2.785 1.274 0.4466 -0.4213 0.7239 51dop N1 6966 3.870 2.798 1.124 -0.6073 -0.2925 0.0077 51dop C20 6967 3.777 2.905 1.063 -0.2277 -0.0858 -0.5797 51dop H36 6968 3.678 2.860 1.060 0.5555 -2.0456 0.7392 51dop H37 6969 3.813 2.927 0.962 -0.1272 0.5935 -0.4002 51dop H38 6970 3.792 2.991 1.129 1.7654 -1.9106 1.5340 51dop C21 6971 3.860 2.664 1.058 -0.4779 0.0118 -0.7455 51dop H39 6972 3.941 2.593 1.074 -1.7920 -1.0448 2.0186 51dop H40 6973 3.861 2.686 0.951 1.4676 -2.3944 -1.3270 51dop H41 6974 3.769 2.614 1.091 -1.3167 1.0509 -1.4216 51dop C22 6975 4.008 2.843 1.090 -0.8533 -0.5785 0.7364 51dop H42 6976 4.027 2.936 1.144 0.1719 -0.0135 -0.5439 51dop H43 6977 4.031 2.846 0.984 1.4615 0.3871 1.1956 51dop H44 6978 4.081 2.771 1.127 -0.5786 -0.2824 0.7751 51dop H34 6979 3.876 2.882 1.319 -1.0504 1.4230 -2.2699 51dop H35 6980 3.928 2.709 1.307 0.1090 -1.2556 -0.3788 51dop H45 6981 3.709 2.730 1.428 1.0647 0.8956 -0.0784 51dop H46 6982 3.678 2.653 1.275 2.2001 -1.5296 0.4353 51dop H47 6983 3.388 2.964 1.599 -0.4365 -0.5196 0.9947 51dop H48 6984 3.558 2.994 1.550 0.9823 -0.1236 0.2199 51dop H49 6985 3.635 2.812 1.705 -2.0658 -1.6540 -0.5022 51dop O6 6986 3.451 2.772 1.780 0.0073 -0.0809 0.3572 51dop C27 6987 3.327 2.795 1.829 -0.3430 -0.7002 -0.0911 51dop O8 6988 3.262 2.890 1.809 -0.2390 0.2149 -0.2693 51dop C28 6989 3.286 2.684 1.922 1.2382 -0.0323 0.5344 51dop H52 6990 3.335 2.591 1.892 2.0645 0.4628 0.3086 51dop H53 6991 3.178 2.669 1.917 1.1199 0.9350 -0.2636 51dop C29 6992 3.327 2.717 2.061 -0.1006 -0.2588 -0.0811 51dop H54 6993 3.270 2.800 2.105 -1.1989 -1.9364 1.8345 51dop H55 6994 3.434 2.736 2.068 0.3519 -3.0649 3.1301 51dop C30 6995 3.307 2.595 2.152 0.3690 0.3074 -0.1394 51dop H56 6996 3.364 2.508 2.119 -1.1042 -0.5219 -0.6107 51dop H57 6997 3.203 2.564 2.139 0.3241 0.2222 0.3736 51dop C31 6998 3.336 2.615 2.303 0.0091 0.9485 0.1554 51dop H58 6999 3.264 2.679 2.354 -0.4903 0.2466 0.3273 51dop H59 7000 3.431 2.669 2.311 1.0933 -0.6125 -1.3034 51dop C32 7001 3.326 2.487 2.385 0.1804 -0.4603 0.0144 51dop H60 7002 3.387 2.409 2.339 2.9349 -0.0436 2.6059 51dop H61 7003 3.224 2.450 2.374 0.2215 -0.0851 -1.9034 51dop C33 7004 3.365 2.505 2.530 -0.1388 0.0333 -0.0656 51dop H62 7005 3.311 2.583 2.584 1.2275 0.8755 0.1249 51dop H63 7006 3.468 2.540 2.538 -0.3711 0.9844 -0.9530 51dop C34 7007 3.363 2.363 2.587 0.2066 0.1397 -0.0496 51dop H64 7008 3.450 2.320 2.535 -0.1032 -0.9496 0.3172 51dop H65 7009 3.279 2.302 2.556 -0.8426 0.8817 1.2420 51dop C35 7010 3.371 2.355 2.739 0.7313 0.2723 -0.1005 51dop H66 7011 3.282 2.374 2.799 -0.2166 1.0934 -1.7229 51dop C36 7012 3.485 2.331 2.801 0.3855 -0.0170 -0.7212 51dop H67 7013 3.476 2.318 2.909 0.6919 -0.5556 -0.7592 51dop C37 7014 3.619 2.301 2.743 0.0290 -0.5642 0.0923 51dop H68 7015 3.702 2.298 2.814 -0.0283 3.5124 0.5424 51dop H69 7016 3.636 2.379 2.668 1.1960 0.2882 1.1952 51dop C38 7017 3.616 2.163 2.672 0.1785 0.5386 -0.6460 51dop H70 7018 3.688 2.152 2.591 -0.7430 -0.7950 -1.3191 51dop H71 7019 3.522 2.146 2.619 0.8188 -1.6757 -1.2028 51dop C39 7020 3.634 2.056 2.785 -0.0323 0.2688 -0.3630 51dop H72 7021 3.554 2.065 2.860 -1.3329 -0.6638 -1.6006 51dop H73 7022 3.729 2.064 2.839 0.8967 -0.1218 -1.8827 51dop C40 7023 3.625 1.909 2.723 0.7910 0.5634 0.3101 51dop H74 7024 3.682 1.905 2.630 0.7149 -2.5069 0.3096 51dop H75 7025 3.522 1.881 2.701 0.6979 1.7500 -0.9079 51dop C41 7026 3.689 1.810 2.828 0.0494 0.1891 -0.1047 51dop H76 7027 3.670 1.847 2.929 2.6020 2.3043 -0.2996 51dop H77 7028 3.798 1.811 2.822 0.2391 -0.8727 2.1516 51dop C42 7029 3.642 1.666 2.812 0.5420 0.7015 -0.3371 51dop H78 7030 3.676 1.626 2.716 -0.9993 -1.4123 -0.0606 51dop H79 7031 3.533 1.676 2.809 0.6661 2.2633 -1.3448 51dop C43 7032 3.690 1.577 2.927 0.1098 0.2261 -0.0025 51dop H80 7033 3.662 1.622 3.023 -2.1102 -0.3058 -0.3438 51dop H81 7034 3.799 1.584 2.927 0.0682 2.5273 1.8770 51dop C44 7035 3.649 1.429 2.920 -0.0229 -0.6152 0.2156 51dop H82 7036 3.681 1.383 2.827 -2.3122 -0.2908 -0.8062 51dop H83 7037 3.540 1.420 2.920 0.0201 -1.2632 0.9592 51dop H84 7038 3.683 1.379 3.011 1.7408 -1.2993 -0.7725 52dop C18 7039 4.368 1.942 3.970 -0.2930 0.1885 0.3181 52dop H31 7040 4.355 1.870 4.050 -0.6263 -1.7700 -1.4255 52dop H32 7041 4.437 2.021 4.000 0.8655 -2.0040 3.9971 52dop H33 7042 4.414 1.880 3.892 -1.7488 -1.2493 0.5636 52dop C17 7043 4.235 1.983 3.920 0.2081 0.7427 -0.0207 52dop H29 7044 4.179 1.896 3.887 0.4106 1.4026 -2.2864 52dop H30 7045 4.182 2.024 4.007 0.9844 0.0491 0.8056 52dop C16 7046 4.239 2.079 3.808 -0.9732 -0.7063 0.1069 52dop H27 7047 4.297 2.168 3.834 0.4478 -1.5051 -0.2156 52dop H28 7048 4.291 2.034 3.723 0.6726 0.5900 0.3852 52dop C15 7049 4.098 2.120 3.763 -0.3560 0.0169 -0.1597 52dop H25 7050 4.064 2.025 3.720 1.0674 -0.8494 0.5373 52dop H26 7051 4.027 2.142 3.843 -0.4942 0.7108 -0.4669 52dop C14 7052 4.098 2.245 3.670 -0.2029 0.2848 -0.2246 52dop H23 7053 3.993 2.272 3.678 -0.3462 -0.6264 1.7458 52dop H24 7054 4.155 2.327 3.715 -2.0003 0.9187 0.9949 52dop C13 7055 4.131 2.210 3.527 -0.9878 0.2060 -0.0552 52dop H21 7056 4.240 2.197 3.527 -1.0145 -0.1847 1.4436 52dop H22 7057 4.076 2.117 3.509 -0.7963 0.1811 -0.5394 52dop C12 7058 4.089 2.318 3.421 0.2162 0.8707 0.1955 52dop H19 7059 3.983 2.343 3.430 -0.2555 -1.3992 1.9600 52dop H20 7060 4.149 2.408 3.432 -2.5477 2.7004 1.5184 52dop C11 7061 4.114 2.273 3.274 0.2685 0.7173 -0.0410 52dop H17 7062 4.105 2.165 3.261 -1.3435 0.9100 -0.7910 52dop H18 7063 4.032 2.312 3.213 1.8287 2.7920 -0.9447 52dop C10 7064 4.252 2.311 3.223 -0.3400 0.0035 -1.1532 52dop H16 7065 4.332 2.243 3.250 -0.6921 0.6404 1.7887 52dop C9 7066 4.277 2.402 3.131 -0.3295 0.3505 0.0863 52dop H15 7067 4.380 2.419 3.103 -0.7341 1.5535 -0.7457 52dop C8 7068 4.175 2.493 3.063 0.0033 0.4216 -0.8386 52dop H13 7069 4.082 2.485 3.120 0.0498 -4.4755 -1.0619 52dop H14 7070 4.211 2.595 3.076 -0.3893 0.3027 1.7850 52dop C7 7071 4.158 2.471 2.917 -0.4759 0.2729 0.5990 52dop H11 7072 4.153 2.363 2.899 -0.4425 0.4792 -0.7811 52dop H12 7073 4.060 2.513 2.896 0.2537 1.0091 -1.6907 52dop C6 7074 4.273 2.530 2.837 -0.1695 -0.3902 -0.2536 52dop H9 7075 4.268 2.639 2.827 1.0538 -0.2204 0.6466 52dop H10 7076 4.366 2.499 2.885 0.7908 2.0558 -0.3366 52dop C5 7077 4.265 2.467 2.691 0.1338 -0.5496 -0.8396 52dop H7 7078 4.300 2.364 2.684 1.4098 -0.0906 -1.5492 52dop H8 7079 4.161 2.471 2.657 -0.0188 2.4375 -0.2881 52dop C4 7080 4.356 2.541 2.589 0.3531 -0.5587 0.1416 52dop H5 7081 4.344 2.649 2.601 0.3498 -0.3837 -1.2435 52dop H6 7082 4.458 2.501 2.593 0.2253 -0.8110 1.9969 52dop C3 7083 4.302 2.500 2.450 0.0153 -0.5920 -0.3288 52dop H3 7084 4.296 2.391 2.442 1.3571 -0.5829 -2.3336 52dop H4 7085 4.199 2.537 2.448 0.0420 -0.4149 0.7240 52dop C2 7086 4.363 2.578 2.335 -0.1764 -0.3283 0.6773 52dop H1 7087 4.351 2.685 2.353 1.1370 0.0737 -0.5599 52dop H2 7088 4.469 2.555 2.319 -0.3405 0.2823 -1.5812 52dop C1 7089 4.281 2.546 2.209 0.2751 -0.1839 0.3241 52dop O1 7090 4.280 2.433 2.168 -0.1090 -0.2421 0.3695 52dop O7 7091 4.215 2.649 2.157 0.2928 0.3338 -0.2099 52dop C26 7092 4.142 2.634 2.034 0.1316 -0.3042 -0.5349 52dop H50 7093 4.116 2.733 1.995 0.1578 -0.6837 -1.5570 52dop H51 7094 4.215 2.604 1.958 -0.0534 0.5203 -1.0462 52dop C25 7095 4.027 2.523 2.035 0.2215 -0.2880 0.0089 52dop C24 7096 3.971 2.501 1.892 -0.0088 -0.2006 0.6652 52dop O4 7097 3.937 2.622 1.817 -0.3366 0.5466 -0.2096 52dop P1 7098 3.902 2.615 1.658 0.5965 0.3586 -0.4201 52dop O2 7099 3.943 2.745 1.602 -0.2351 -0.0130 0.5740 52dop O3 7100 3.984 2.518 1.579 0.2247 0.1179 -0.0447 52dop O5 7101 3.748 2.584 1.645 -0.2145 -0.2885 -0.4284 52dop C23 7102 3.712 2.467 1.579 -0.1718 -0.3250 -0.0258 52dop C19 7103 3.564 2.443 1.601 0.7703 -0.3923 -0.7925 52dop N1 7104 3.539 2.362 1.724 0.0007 0.8618 0.6249 52dop C20 7105 3.616 2.231 1.713 0.2055 0.2946 0.1891 52dop H36 7106 3.723 2.243 1.694 0.2229 -0.4922 -0.2563 52dop H37 7107 3.581 2.164 1.634 2.3006 -1.2848 0.5122 52dop H38 7108 3.620 2.186 1.812 -0.5807 1.0413 0.5728 52dop C21 7109 3.390 2.338 1.741 0.3486 0.1883 -0.2468 52dop H39 7110 3.329 2.429 1.745 -1.6953 -1.1411 1.0756 52dop H40 7111 3.363 2.273 1.825 0.4948 -0.8317 -0.9680 52dop H41 7112 3.357 2.281 1.654 -3.0853 1.6963 -0.0942 52dop C22 7113 3.587 2.436 1.839 -0.7809 -1.1363 -0.3151 52dop H42 7114 3.695 2.425 1.846 -0.7259 -0.4408 0.0874 52dop H43 7115 3.532 2.409 1.930 -1.6835 2.1243 0.2447 52dop H44 7116 3.563 2.539 1.810 -1.0345 -0.5671 1.7220 52dop H34 7117 3.516 2.540 1.614 2.0841 0.1280 0.3620 52dop H35 7118 3.511 2.401 1.515 -0.8988 -1.1446 0.5296 52dop H45 7119 3.747 2.486 1.478 0.8256 -0.7657 0.2198 52dop H46 7120 3.775 2.384 1.614 0.3271 -1.0631 -2.4782 52dop H47 7121 4.046 2.447 1.833 -0.8926 1.5569 -2.2631 52dop H48 7122 3.874 2.453 1.906 -0.7972 0.1892 -2.6257 52dop H49 7123 4.067 2.425 2.060 -0.9615 -1.2159 -1.5304 52dop O6 7124 3.918 2.570 2.112 -0.2890 -0.2666 -0.0101 52dop C27 7125 3.919 2.537 2.243 -0.5912 0.8550 -0.0151 52dop O8 7126 4.004 2.474 2.303 -0.0987 -0.3247 -0.1013 52dop C28 7127 3.799 2.582 2.325 -0.1932 0.3269 0.3048 52dop H52 7128 3.710 2.533 2.285 0.1428 -0.9176 1.0526 52dop H53 7129 3.780 2.684 2.292 0.2558 0.5264 0.6505 52dop C29 7130 3.802 2.563 2.475 -0.8183 -0.0224 -0.4066 52dop H54 7131 3.823 2.458 2.500 1.3359 0.3562 -0.3712 52dop H55 7132 3.699 2.584 2.503 -0.3841 1.9000 -0.1574 52dop C30 7133 3.906 2.658 2.541 -0.7337 -0.7454 -0.3161 52dop H56 7134 3.891 2.756 2.494 0.2631 -0.9350 -1.0544 52dop H57 7135 4.011 2.631 2.527 -1.1446 -2.5007 -0.2453 52dop C31 7136 3.887 2.673 2.695 -0.3605 -0.8432 0.0718 52dop H58 7137 3.941 2.587 2.734 -0.2241 -1.0005 -0.4585 52dop H59 7138 3.783 2.669 2.728 0.1638 2.3209 2.5355 52dop C32 7139 3.954 2.802 2.737 -0.0151 -0.9360 0.1855 52dop H60 7140 3.938 2.889 2.673 3.2810 1.0759 1.8154 52dop H61 7141 4.062 2.786 2.729 0.0243 -0.3119 -0.7578 52dop C33 7142 3.914 2.843 2.880 0.5341 -0.6995 -0.6111 52dop H62 7143 3.927 2.764 2.954 0.0087 -0.6384 -0.4499 52dop H63 7144 3.806 2.859 2.875 0.4267 -0.3295 1.7420 52dop C34 7145 3.980 2.975 2.937 -0.4292 -0.0861 -0.0134 52dop H64 7146 4.088 2.970 2.921 -0.3216 0.8819 0.3010 52dop H65 7147 3.971 2.991 3.044 1.5224 -1.1429 0.3437 52dop C35 7148 3.928 3.104 2.878 -0.4909 -0.0993 0.0105 52dop H66 7149 3.981 3.145 2.792 -1.5197 0.2738 -0.4596 52dop C36 7150 3.820 3.169 2.922 -0.1490 0.0830 0.8022 52dop H67 7151 3.801 3.265 2.876 -0.6534 -0.8761 -1.1023 52dop C37 7152 3.737 3.137 3.034 0.4538 0.6531 -1.0433 52dop H68 7153 3.753 3.037 3.075 -0.2548 1.0588 0.2850 52dop H69 7154 3.631 3.143 3.006 -0.1172 -2.6007 -0.0032 52dop C38 7155 3.754 3.234 3.151 -0.3024 -0.2346 0.9265 52dop H70 7156 3.673 3.205 3.218 -0.6882 -3.3078 -0.6940 52dop H71 7157 3.747 3.338 3.119 0.2469 0.2943 2.4217 52dop C39 7158 3.887 3.219 3.231 1.0642 -0.1806 0.1651 52dop H72 7159 3.956 3.275 3.167 0.3749 0.2217 -0.2406 52dop H73 7160 3.915 3.114 3.242 2.2534 0.1429 0.4044 52dop C40 7161 3.881 3.275 3.370 -0.9384 -0.3994 -0.1291 52dop H74 7162 3.839 3.203 3.441 2.6423 -1.1204 1.4720 52dop H75 7163 3.819 3.365 3.362 -0.3991 -0.1283 -1.6936 52dop C41 7164 4.024 3.309 3.434 0.0398 -0.0640 0.4001 52dop H76 7165 4.072 3.367 3.354 -0.2840 0.7712 0.8057 52dop H77 7166 4.078 3.214 3.436 -2.1996 -1.4029 0.9100 52dop C42 7167 4.010 3.388 3.566 0.2587 -0.2639 -0.2131 52dop H78 7168 3.935 3.344 3.633 -0.0576 -0.0426 -0.4210 52dop H79 7169 3.976 3.488 3.539 -1.9683 -0.7896 0.4450 52dop C43 7170 4.150 3.395 3.640 -0.4151 0.1997 -0.7902 52dop H80 7171 4.218 3.431 3.563 2.0790 0.8792 1.5554 52dop H81 7172 4.190 3.304 3.686 0.1578 1.3462 1.1046 52dop C44 7173 4.144 3.504 3.754 0.8371 0.2190 1.0742 52dop H82 7174 4.111 3.599 3.712 -2.7750 -1.0234 0.7374 52dop H83 7175 4.245 3.508 3.795 1.4901 -2.2448 -0.0955 52dop H84 7176 4.068 3.474 3.827 -1.2209 -1.2263 -1.5067 53dop C18 7177 4.707 1.642 2.845 0.3955 -0.0464 0.5838 53dop H31 7178 4.746 1.744 2.851 -1.8675 1.0406 -1.4279 53dop H32 7179 4.603 1.651 2.875 -0.2155 -1.8833 -0.7863 53dop H33 7180 4.715 1.620 2.738 0.9351 2.8460 -0.0522 53dop C17 7181 4.774 1.539 2.940 -0.1490 0.1883 0.2937 53dop H29 7182 4.741 1.439 2.912 -0.7658 1.0329 -2.2219 53dop H30 7183 4.883 1.549 2.931 -0.3684 2.2358 -0.8690 53dop C16 7184 4.756 1.577 3.086 -0.1669 0.8650 -0.1969 53dop H27 7185 4.764 1.685 3.101 -0.3676 1.0214 -1.1289 53dop H28 7186 4.653 1.554 3.112 -0.2456 0.6100 -0.7154 53dop C15 7187 4.855 1.495 3.179 0.2229 0.0579 0.4205 53dop H25 7188 4.841 1.388 3.162 -2.0852 0.3117 0.3986 53dop H26 7189 4.958 1.523 3.158 -0.5176 1.3729 -1.8378 53dop C14 7190 4.821 1.521 3.331 -0.5569 -0.3350 -0.2052 53dop H23 7191 4.720 1.480 3.343 -0.7780 0.4807 0.9197 53dop H24 7192 4.881 1.451 3.389 1.6882 0.7275 -1.1232 53dop C13 7193 4.829 1.663 3.381 0.4034 -0.2154 -0.1459 53dop H21 7194 4.739 1.698 3.329 -0.1848 -0.5835 0.6058 53dop H22 7195 4.801 1.670 3.486 2.8915 1.0805 0.5021 53dop C12 7196 4.958 1.742 3.350 -0.0913 -0.4190 -0.6932 53dop H19 7197 5.046 1.707 3.404 0.1338 1.3735 0.1754 53dop H20 7198 4.989 1.719 3.248 3.1283 0.1737 0.0516 53dop C11 7199 4.933 1.889 3.372 -0.5388 -0.4156 0.0796 53dop H17 7200 4.860 1.913 3.294 -1.0209 -4.5950 -0.9619 53dop H18 7201 4.889 1.908 3.470 1.7214 -2.2889 1.5666 53dop C10 7202 5.064 1.965 3.375 -0.3252 -0.4736 0.2475 53dop H16 7203 5.131 1.933 3.454 -1.3926 -0.3229 1.2513 53dop C9 7204 5.107 2.058 3.289 -0.1187 0.7087 0.4587 53dop H15 7205 5.212 2.086 3.289 -0.0043 0.3644 -1.4631 53dop C8 7206 5.030 2.097 3.169 -0.1991 -0.1175 0.3660 53dop H13 7207 4.923 2.113 3.181 -0.5617 1.2652 -3.3001 53dop H14 7208 5.063 2.200 3.151 1.7028 -0.8092 -0.4202 53dop C7 7209 5.063 2.006 3.049 0.1159 0.2818 0.0668 53dop H11 7210 5.166 2.031 3.023 0.0837 -0.6837 -1.0598 53dop H12 7211 5.065 1.904 3.088 0.3171 0.0620 -0.5187 53dop C6 7212 4.967 2.025 2.926 0.6020 0.4793 0.2762 53dop H9 7213 4.868 2.001 2.966 0.1011 -1.0340 -1.6718 53dop H10 7214 4.974 2.130 2.898 -1.8430 0.5208 -0.5087 53dop C5 7215 4.996 1.920 2.812 -0.5984 -0.1102 -0.0765 53dop H7 7216 5.105 1.915 2.803 -0.4904 -0.7635 1.4098 53dop H8 7217 4.960 1.819 2.830 0.4001 -0.7184 -1.3298 53dop C4 7218 4.935 1.958 2.673 0.1860 -0.0345 -0.2751 53dop H5 7219 4.826 1.952 2.672 0.1099 1.1226 0.1292 53dop H6 7220 4.966 2.060 2.653 1.2021 -0.1857 0.4168 53dop C3 7221 4.989 1.871 2.560 0.6769 0.3195 -0.3850 53dop H3 7222 5.098 1.861 2.570 0.6895 -0.1517 -0.9153 53dop H4 7223 4.946 1.773 2.577 -2.2461 1.5663 -0.1091 53dop C2 7224 4.951 1.912 2.410 0.6537 1.2241 -0.3887 53dop H1 7225 4.845 1.940 2.404 0.7710 1.4645 -1.6809 53dop H2 7226 4.994 2.008 2.380 -0.4210 1.5331 -1.0234 53dop C1 7227 4.974 1.799 2.307 -0.5136 0.3184 -0.1506 53dop O1 7228 4.882 1.729 2.269 0.8943 0.0809 0.1415 53dop O7 7229 5.106 1.777 2.290 -0.5276 -0.3070 -0.4697 53dop C26 7230 5.148 1.663 2.214 -0.4036 -0.0354 0.0601 53dop H50 7231 5.147 1.573 2.276 0.6459 -1.0042 -1.2758 53dop H51 7232 5.075 1.662 2.133 -2.5911 2.1320 1.8333 53dop C25 7233 5.290 1.683 2.173 0.4790 -0.0976 0.0385 53dop C24 7234 5.323 1.607 2.042 0.6387 -0.4441 -0.7926 53dop O4 7235 5.309 1.467 2.069 0.0956 0.4789 -0.4658 53dop P1 7236 5.283 1.379 1.938 0.2394 -0.0144 0.3779 53dop O2 7237 5.150 1.395 1.873 -0.0472 -1.1171 0.3675 53dop O3 7238 5.376 1.405 1.829 -0.8519 0.0771 -0.2280 53dop O5 7239 5.302 1.228 1.998 -0.2956 -0.2879 0.2758 53dop C23 7240 5.335 1.128 1.900 -0.1860 -0.5127 0.6620 53dop C19 7241 5.219 1.079 1.817 0.7064 0.2675 0.0917 53dop N1 7242 5.096 1.030 1.890 0.3436 0.7467 0.5063 53dop C20 7243 5.029 1.127 1.984 -0.5364 -0.0236 0.5258 53dop H36 7244 5.094 1.163 2.064 -0.0951 0.4217 -0.0205 53dop H37 7245 4.931 1.087 2.013 -0.6778 -1.1596 -1.3838 53dop H38 7246 5.025 1.219 1.926 0.6745 0.0861 0.5900 53dop C21 7247 5.115 0.899 1.956 -0.3011 -0.3868 -0.6970 53dop H39 7248 5.016 0.867 1.989 0.2584 -0.9152 0.5405 53dop H40 7249 5.172 0.909 2.048 1.2026 -1.6189 -1.4483 53dop H41 7250 5.156 0.826 1.887 1.7414 -2.1777 2.1923 53dop C22 7251 5.001 0.994 1.779 -0.5732 -0.1694 0.2156 53dop H42 7252 4.918 0.945 1.830 -0.0498 0.2314 1.4760 53dop H43 7253 5.042 0.929 1.702 2.1691 0.8857 0.6624 53dop H44 7254 4.966 1.091 1.742 1.0557 2.4216 4.6893 53dop H34 7255 5.187 1.151 1.742 -0.5572 -0.6877 -0.3163 53dop H35 7256 5.267 0.996 1.765 2.3427 1.7588 -0.9027 53dop H45 7257 5.402 1.165 1.822 -0.6611 -0.0765 0.4561 53dop H46 7258 5.380 1.044 1.954 -0.0193 -0.8112 0.0728 53dop H47 7259 5.255 1.645 1.966 0.4060 -2.3531 -1.6020 53dop H48 7260 5.421 1.629 1.998 1.2453 -0.2535 0.6055 53dop H49 7261 5.297 1.791 2.159 -0.6030 0.2128 1.6079 53dop O6 7262 5.374 1.638 2.281 0.1950 0.5136 0.3617 53dop C27 7263 5.513 1.632 2.277 0.4866 -0.7510 1.0288 53dop O8 7264 5.578 1.680 2.181 -0.2337 -0.0207 -0.4702 53dop C28 7265 5.579 1.577 2.397 0.1147 0.2289 0.1483 53dop H52 7266 5.658 1.513 2.357 0.2449 0.5652 -0.1498 53dop H53 7267 5.503 1.510 2.436 0.3033 -0.7679 -1.1227 53dop C29 7268 5.644 1.673 2.487 -0.6912 0.4041 0.1847 53dop H54 7269 5.684 1.617 2.572 -2.3565 -0.8401 0.2009 53dop H55 7270 5.571 1.742 2.529 -0.1259 1.1765 -0.0790 53dop C30 7271 5.768 1.743 2.433 0.5774 -0.0809 0.3480 53dop H56 7272 5.740 1.813 2.354 0.5670 0.5479 0.9009 53dop H57 7273 5.841 1.678 2.385 2.0142 2.1080 -0.6034 53dop C31 7274 5.828 1.830 2.548 -0.6137 0.4066 0.3768 53dop H58 7275 5.887 1.770 2.619 -0.2589 -0.4823 -0.6404 53dop H59 7276 5.756 1.881 2.612 -1.5535 -0.8666 0.3753 53dop C32 7277 5.935 1.923 2.491 -0.4244 0.5053 -0.0736 53dop H60 7278 5.899 1.974 2.401 1.9090 0.6199 -1.0118 53dop H61 7279 6.024 1.865 2.466 -0.9418 -0.8475 1.0486 53dop C33 7280 5.973 2.038 2.588 -0.0253 0.4514 0.2359 53dop H62 7281 6.042 2.002 2.664 0.3028 1.9611 0.6913 53dop H63 7282 5.881 2.078 2.631 -1.9746 -0.6698 -2.5778 53dop C34 7283 6.039 2.151 2.499 -0.0083 -0.6993 0.1813 53dop H64 7284 5.964 2.191 2.430 -0.3610 -1.2496 0.2393 53dop H65 7285 6.103 2.111 2.420 -2.5694 -1.4529 -1.6317 53dop C35 7286 6.101 2.262 2.578 0.2096 -0.1056 0.0994 53dop H66 7287 6.033 2.342 2.604 -1.3175 -0.9253 -1.1644 53dop C36 7288 6.229 2.277 2.607 0.0939 0.1465 0.4630 53dop H67 7289 6.253 2.365 2.666 -1.2434 0.9471 -0.1453 53dop C37 7290 6.342 2.181 2.564 -0.3324 -0.5772 0.6549 53dop H68 7291 6.398 2.237 2.489 0.7789 -1.5852 0.7031 53dop H69 7292 6.299 2.086 2.531 2.9240 -2.1143 0.4159 53dop C38 7293 6.437 2.148 2.678 0.4365 -0.6311 -0.1444 53dop H70 7294 6.377 2.090 2.748 -0.0908 -1.4465 -1.2635 53dop H71 7295 6.470 2.243 2.722 0.5052 0.5314 -2.5556 53dop C39 7296 6.562 2.076 2.628 -0.0656 0.3809 0.1488 53dop H72 7297 6.617 2.145 2.563 0.1774 -1.1251 -1.3148 53dop H73 7298 6.535 1.990 2.565 -1.2791 1.0285 -0.2573 53dop C40 7299 6.657 2.041 2.743 -0.1047 1.4520 -0.1503 53dop H74 7300 6.600 1.991 2.822 -0.4268 0.3494 -1.0475 53dop H75 7301 6.706 2.133 2.776 2.0704 -0.2114 1.5190 53dop C41 7302 6.767 1.932 2.704 0.2553 -0.5841 -0.2819 53dop H76 7303 6.713 1.837 2.711 0.0966 -0.5647 -1.0784 53dop H77 7304 6.848 1.928 2.776 2.0289 1.7500 -1.9957 53dop C42 7305 6.826 1.936 2.561 -0.4768 -0.0337 0.2118 53dop H78 7306 6.848 2.041 2.542 0.6521 0.2354 2.5710 53dop H79 7307 6.750 1.907 2.488 0.5517 -4.2816 0.5157 53dop C43 7308 6.945 1.834 2.558 -0.0520 -0.3859 0.2847 53dop H80 7309 6.916 1.737 2.599 -1.2450 0.1335 0.7392 53dop H81 7310 7.028 1.867 2.622 0.1061 1.0096 -0.5888 53dop C44 7311 7.004 1.807 2.418 -0.4499 0.7818 0.0062 53dop H82 7312 7.073 1.722 2.419 -1.8117 -0.4270 -2.0224 53dop H83 7313 7.048 1.897 2.375 -0.2763 0.5711 -0.2638 53dop H84 7314 6.927 1.784 2.345 -0.4055 0.0305 0.1829 54dop C18 7315 0.206 1.520 3.887 0.0755 -0.0983 -0.1531 54dop H31 7316 0.187 1.621 3.923 -0.4614 0.3338 -1.5587 54dop H32 7317 0.286 1.477 3.946 -0.6344 0.4731 1.2670 54dop H33 7318 0.117 1.467 3.922 0.1107 0.6919 1.2069 54dop C17 7319 0.208 1.517 3.738 0.0232 -0.5572 -0.2297 54dop H29 7320 0.117 1.564 3.699 0.9072 -1.0818 -3.2587 54dop H30 7321 0.293 1.578 3.708 -0.4114 1.0114 1.5922 54dop C16 7322 0.209 1.370 3.691 -0.2050 -0.3071 0.0396 54dop H27 7323 0.315 1.345 3.701 0.5987 2.1848 -1.2107 54dop H28 7324 0.149 1.303 3.752 0.7921 -1.7492 -0.5038 54dop C15 7325 0.174 1.357 3.540 -0.3726 -0.2074 -0.5399 54dop H25 7326 0.066 1.378 3.539 -0.3896 -0.2213 0.4370 54dop H26 7327 0.231 1.431 3.484 0.4616 -0.6832 -0.3351 54dop C14 7328 0.212 1.219 3.491 0.1618 0.7223 0.3830 54dop H23 7329 0.312 1.197 3.527 0.1745 0.3812 0.1527 54dop H24 7330 0.147 1.148 3.543 0.1723 1.2691 1.1551 54dop C13 7331 0.207 1.194 3.334 0.0406 0.4364 -0.4293 54dop H21 7332 0.101 1.203 3.307 0.4081 -0.1354 -2.1746 54dop H22 7333 0.270 1.266 3.283 1.5168 -0.3536 0.2052 54dop C12 7334 0.246 1.046 3.306 0.1899 0.1013 -0.2671 54dop H19 7335 0.347 1.017 3.336 -0.0292 0.1002 0.4774 54dop H20 7336 0.173 0.992 3.367 -0.1447 2.1858 1.2819 54dop C11 7337 0.228 1.019 3.157 0.3394 0.1724 -0.3394 54dop H17 7338 0.261 1.107 3.101 -1.7702 1.8172 0.8879 54dop H18 7339 0.289 0.932 3.131 -0.8697 -0.4358 -1.2776 54dop C10 7340 0.085 0.987 3.119 -0.2506 0.4412 0.0824 54dop H16 7341 0.028 0.935 3.196 -0.0817 -2.7649 -1.7707 54dop C9 7342 0.028 1.003 3.001 0.4102 0.0606 0.1019 54dop H15 7343 -0.074 0.967 2.990 0.9050 -1.0117 -1.2201 54dop C8 7344 0.095 1.072 2.880 -0.6758 0.3120 -0.1652 54dop H13 7345 0.024 1.106 2.804 -2.2815 -1.1491 0.6294 54dop H14 7346 0.164 1.154 2.904 0.5181 -0.3805 -1.1232 54dop C7 7347 0.177 0.962 2.812 -0.0690 -0.1284 0.1516 54dop H11 7348 0.262 0.945 2.878 0.2626 -0.1686 -0.2811 54dop H12 7349 0.113 0.874 2.811 0.9092 -0.8678 0.6692 54dop C6 7350 0.212 1.010 2.670 -0.0445 -0.2735 -0.3724 54dop H9 7351 0.118 1.024 2.615 -1.1010 0.3145 1.4997 54dop H10 7352 0.257 1.109 2.672 -2.8376 1.1148 -1.0130 54dop C5 7353 0.303 0.911 2.600 0.2454 0.3564 0.4274 54dop H7 7354 0.402 0.927 2.644 0.8574 -0.2791 -0.6914 54dop H8 7355 0.279 0.805 2.610 -0.2239 0.3257 -0.8301 54dop C4 7356 0.326 0.934 2.449 -0.7513 -0.3022 0.7048 54dop H5 7357 0.387 0.850 2.415 0.5177 -0.0524 2.1899 54dop H6 7358 0.234 0.929 2.391 0.3544 2.2632 -1.4633 54dop C3 7359 0.388 1.073 2.426 0.2573 -0.2141 0.1650 54dop H3 7360 0.313 1.145 2.460 -1.3294 -1.0228 -1.4380 54dop H4 7361 0.476 1.086 2.490 0.1273 -2.8351 0.9655 54dop C2 7362 0.426 1.075 2.279 -0.4274 -0.0269 -0.5847 54dop H1 7363 0.483 0.985 2.252 -2.0788 -0.2053 -4.1041 54dop H2 7364 0.336 1.065 2.219 -0.5563 -0.6859 -0.2912 54dop C1 7365 0.512 1.191 2.240 -0.9321 0.2600 0.1407 54dop O1 7366 0.516 1.296 2.301 -0.0109 -0.4913 0.0679 54dop O7 7367 0.609 1.155 2.156 0.5585 0.2536 0.0097 54dop C26 7368 0.714 1.241 2.121 -0.8378 -1.0689 0.2606 54dop H50 7369 0.668 1.322 2.065 -0.1847 -1.0679 -0.2829 54dop H51 7370 0.777 1.276 2.203 -1.9553 -1.1337 1.1685 54dop C25 7371 0.811 1.165 2.030 -0.1125 0.5515 -0.2431 54dop C24 7372 0.753 1.076 1.919 0.8078 1.2459 -0.6437 54dop O4 7373 0.858 1.039 1.828 0.0520 0.8197 -0.1590 54dop P1 7374 0.803 0.983 1.688 -0.1172 -0.2728 -0.0672 54dop O2 7375 0.871 0.852 1.663 0.5763 0.0224 0.3319 54dop O3 7376 0.665 0.935 1.696 0.0809 0.2511 0.0136 54dop O5 7377 0.845 1.095 1.579 -0.1290 0.1383 -0.3446 54dop C23 7378 0.811 1.079 1.444 0.0807 0.3024 -0.0038 54dop C19 7379 0.680 1.147 1.414 0.2345 -0.1180 0.2698 54dop N1 7380 0.638 1.122 1.266 0.2424 0.3811 -0.4319 54dop C20 7381 0.543 1.221 1.219 -0.1086 -0.3452 -0.4494 54dop H36 7382 0.598 1.314 1.226 -0.2510 -0.2625 -0.4160 54dop H37 7383 0.460 1.229 1.289 1.1996 -1.4553 1.3075 54dop H38 7384 0.513 1.188 1.119 -1.4795 1.6426 -0.7537 54dop C21 7385 0.580 0.981 1.241 0.4959 -0.1875 -0.2221 54dop H39 7386 0.551 0.985 1.136 -1.7304 -2.3489 0.2419 54dop H40 7387 0.503 0.957 1.314 1.9951 1.3184 2.0335 54dop H41 7388 0.660 0.911 1.265 -0.1954 -0.9859 -0.2261 54dop C22 7389 0.752 1.138 1.172 -0.2498 -0.9427 0.3017 54dop H42 7390 0.701 1.155 1.077 2.5944 0.8619 -1.0304 54dop H43 7391 0.820 1.053 1.172 1.0925 0.1001 0.4341 54dop H44 7392 0.803 1.228 1.207 -0.9264 -0.7716 0.8621 54dop H34 7393 0.606 1.118 1.489 -1.4094 -0.3198 -1.3615 54dop H35 7394 0.692 1.254 1.429 0.7825 -0.3166 1.3659 54dop H45 7395 0.884 1.123 1.375 -1.2257 0.5364 -1.2903 54dop H46 7396 0.803 0.972 1.423 -0.8199 -0.2038 2.6287 54dop H47 7397 0.711 0.984 1.960 3.2640 -0.0049 -0.7216 54dop H48 7398 0.669 1.129 1.873 -0.1953 -1.4492 -2.1137 54dop H49 7399 0.867 1.239 1.973 -0.2258 0.5458 -0.3650 54dop O6 7400 0.903 1.084 2.107 -0.2224 0.3366 0.0808 54dop C27 7401 1.034 1.074 2.085 -0.5595 0.4517 0.6641 54dop O8 7402 1.104 1.156 2.023 -0.1742 0.5107 1.3567 54dop C28 7403 1.096 0.955 2.165 -0.0645 -0.4302 0.1367 54dop H52 7404 1.205 0.943 2.166 0.3235 1.3762 -3.6612 54dop H53 7405 1.046 0.862 2.137 0.1395 0.0011 -1.8135 54dop C29 7406 1.053 0.976 2.311 0.5327 0.2621 0.0508 54dop H54 7407 0.946 0.992 2.328 0.8318 0.7031 1.6516 54dop H55 7408 1.099 1.067 2.349 -0.0956 -0.3976 2.5522 54dop C30 7409 1.104 0.865 2.396 0.0504 0.3210 -0.4023 54dop H56 7410 1.212 0.868 2.383 0.3595 3.5161 1.7534 54dop H57 7411 1.081 0.768 2.350 -1.3269 -0.0501 0.9813 54dop C31 7412 1.065 0.883 2.552 0.9655 -0.0753 0.4281 54dop H58 7413 0.957 0.888 2.541 1.0608 -0.7874 -0.9964 54dop H59 7414 1.096 0.973 2.606 -0.0268 -1.2806 3.2527 54dop C32 7415 1.118 0.767 2.635 -0.0843 0.5433 0.7321 54dop H60 7416 1.225 0.784 2.649 -0.0558 1.4305 -0.4236 54dop H61 7417 1.120 0.670 2.584 1.5345 1.1588 -0.4476 54dop C33 7418 1.046 0.750 2.766 -0.1781 -0.2283 0.4038 54dop H62 7419 0.942 0.721 2.749 -0.1572 -0.7795 1.1271 54dop H63 7420 1.064 0.841 2.824 0.0703 -0.1479 0.2011 54dop C34 7421 1.120 0.638 2.849 -0.1675 0.1070 -0.3062 54dop H64 7422 1.082 0.645 2.951 0.6040 -0.2271 0.0169 54dop H65 7423 1.227 0.659 2.857 -0.5074 2.5199 -1.2306 54dop C35 7424 1.102 0.502 2.793 0.2691 -0.2410 -0.2100 54dop H66 7425 1.157 0.487 2.701 1.1254 0.8565 0.0960 54dop C36 7426 1.034 0.407 2.856 0.8940 0.5691 0.0336 54dop H67 7427 1.030 0.310 2.807 0.6877 0.8257 -0.4698 54dop C37 7428 0.950 0.413 2.982 0.5447 -0.9521 0.3557 54dop H68 7429 0.866 0.343 2.985 -2.1462 2.0487 0.0924 54dop H69 7430 0.912 0.515 2.987 -0.7870 -1.3659 -0.7288 54dop C38 7431 1.035 0.390 3.106 0.1789 0.7278 -0.4596 54dop H70 7432 0.979 0.420 3.195 0.1633 -2.5068 0.7755 54dop H71 7433 1.127 0.448 3.114 -0.7423 2.0798 1.0011 54dop C39 7434 1.067 0.243 3.114 -0.2683 -0.1240 -0.4723 54dop H72 7435 1.116 0.214 3.021 -1.5330 -1.5050 -0.7428 54dop H73 7436 0.977 0.181 3.117 -0.9807 0.3658 -5.2351 54dop C40 7437 1.152 0.202 3.238 -0.0434 -0.7948 -0.3519 54dop H74 7438 1.153 0.095 3.260 -1.7369 -0.7987 -0.1694 54dop H75 7439 1.111 0.249 3.327 -1.4244 1.6420 -2.1546 54dop C41 7440 1.302 0.245 3.234 -0.8860 0.1432 -0.0110 54dop H76 7441 1.313 0.354 3.231 -1.2009 0.1695 -0.2730 54dop H77 7442 1.356 0.201 3.150 -0.0106 -1.8638 1.5111 54dop C42 7443 1.380 0.195 3.353 0.3019 -0.5277 -0.2433 54dop H78 7444 1.484 0.218 3.327 0.1498 -0.6070 -0.9251 54dop H79 7445 1.375 0.087 3.368 -0.9605 -1.0178 -3.4913 54dop C43 7446 1.356 0.282 3.480 -0.4997 0.2402 0.0407 54dop H80 7447 1.252 0.304 3.506 -0.4764 -1.0810 1.3779 54dop H81 7448 1.404 0.379 3.467 -0.4135 -0.0209 -1.9168 54dop C44 7449 1.434 0.218 3.598 0.4950 0.0740 -0.4866 54dop H82 7450 1.442 0.279 3.688 0.9137 -2.7951 1.5328 54dop H83 7451 1.536 0.207 3.561 1.3351 -0.1671 1.7353 54dop H84 7452 1.391 0.121 3.626 1.9193 -0.4805 -0.1485 55dop C18 7453 1.951 1.925 3.364 -0.0699 0.0703 0.0464 55dop H31 7454 1.938 1.817 3.376 0.0962 -0.1753 -1.7536 55dop H32 7455 1.909 1.942 3.264 -4.1567 -3.6615 0.8041 55dop H33 7456 1.890 1.983 3.434 0.6906 1.5489 -0.4606 55dop C17 7457 2.101 1.960 3.381 -0.0772 -0.4504 0.0426 55dop H29 7458 2.141 1.914 3.472 -0.0292 1.7759 1.2233 55dop H30 7459 2.161 1.923 3.298 1.8942 -1.4016 1.8064 55dop C16 7460 2.117 2.114 3.396 0.1756 0.1352 -0.1998 55dop H27 7461 2.072 2.168 3.313 -0.6438 -0.9432 -0.4766 55dop H28 7462 2.070 2.143 3.490 0.3508 -1.9735 0.6070 55dop C15 7463 2.269 2.147 3.392 0.3920 0.0784 0.1413 55dop H25 7464 2.323 2.104 3.477 2.8129 2.4106 -0.0999 55dop H26 7465 2.311 2.103 3.301 -0.4872 0.0458 -0.2550 55dop C14 7466 2.292 2.302 3.404 0.2592 0.0459 -0.4734 55dop H23 7467 2.221 2.350 3.473 0.7093 2.1312 -1.3725 55dop H24 7468 2.392 2.325 3.441 -0.4851 -0.6404 2.1961 55dop C13 7469 2.280 2.372 3.261 0.1881 0.5800 0.1659 55dop H21 7470 2.177 2.352 3.229 -0.0918 0.2186 1.2410 55dop H22 7471 2.290 2.476 3.293 1.8108 0.6531 -0.4914 55dop C12 7472 2.393 2.346 3.166 -0.0304 0.0156 0.9328 55dop H19 7473 2.487 2.380 3.211 -1.0437 -0.5819 3.7065 55dop H20 7474 2.397 2.238 3.148 -0.4063 0.1826 -0.2414 55dop C11 7475 2.374 2.431 3.035 -0.6801 -0.0622 -0.0753 55dop H17 7476 2.283 2.404 2.982 -0.7222 1.9505 -1.1228 55dop H18 7477 2.372 2.535 3.069 -1.9819 -0.3428 0.7781 55dop C10 7478 2.494 2.402 2.949 -0.2573 0.6840 0.1687 55dop H16 7479 2.539 2.304 2.962 0.7796 0.6108 -3.1179 55dop C9 7480 2.541 2.478 2.850 -0.3533 0.7112 -0.8534 55dop H15 7481 2.636 2.450 2.805 0.2576 2.2435 -0.5822 55dop C8 7482 2.485 2.614 2.806 -0.1608 0.2925 0.6480 55dop H13 7483 2.461 2.672 2.895 -1.3268 1.5609 -0.4520 55dop H14 7484 2.564 2.666 2.751 -1.2021 0.2680 -0.9528 55dop C7 7485 2.357 2.608 2.723 -0.4681 0.1440 -0.3355 55dop H11 7486 2.294 2.545 2.786 -1.0915 1.7494 0.7323 55dop H12 7487 2.303 2.702 2.706 -4.4860 -1.7811 0.5248 55dop C6 7488 2.387 2.524 2.598 -0.1878 0.6337 0.2080 55dop H9 7489 2.474 2.565 2.547 -0.8582 0.6267 -0.9792 55dop H10 7490 2.419 2.426 2.633 0.6477 1.2084 1.0813 55dop C5 7491 2.262 2.517 2.513 0.1247 0.0550 0.4613 55dop H7 7492 2.191 2.459 2.572 -0.9694 1.1063 0.2204 55dop H8 7493 2.225 2.619 2.495 -1.6137 -0.1305 2.5115 55dop C4 7494 2.289 2.432 2.389 0.0775 -0.6677 -0.4679 55dop H5 7495 2.377 2.467 2.335 0.7223 -0.0473 0.9379 55dop H6 7496 2.312 2.328 2.413 2.1871 -0.5696 -1.8032 55dop C3 7497 2.163 2.429 2.298 0.3346 -0.3594 -0.3341 55dop H3 7498 2.135 2.534 2.286 -0.4351 -0.2944 1.5684 55dop H4 7499 2.208 2.385 2.209 3.0074 1.5674 -0.0466 55dop C2 7500 2.050 2.346 2.351 -1.3889 -0.9552 0.4913 55dop H1 7501 2.104 2.260 2.391 0.4511 0.7731 1.9193 55dop H2 7502 1.993 2.401 2.425 0.3193 -0.2797 1.3661 55dop C1 7503 1.947 2.309 2.245 -0.5339 -0.2352 0.5190 55dop O1 7504 1.913 2.381 2.152 0.0708 -0.1785 -0.5113 55dop O7 7505 1.922 2.176 2.255 0.4255 0.0148 -0.4936 55dop C26 7506 1.847 2.131 2.143 -0.1914 -0.1384 -0.0472 55dop H50 7507 1.758 2.194 2.141 1.2150 1.9933 0.4271 55dop H51 7508 1.910 2.143 2.055 -1.5568 -2.8901 -1.5160 55dop C25 7509 1.808 1.981 2.140 0.2168 -0.0359 0.1742 55dop C24 7510 1.790 1.941 1.990 0.6973 -0.0580 -0.1156 55dop O4 7511 1.677 2.013 1.933 -0.1871 0.0435 0.0598 55dop P1 7512 1.659 2.031 1.779 -0.2668 0.1243 -0.1596 55dop O2 7513 1.591 2.151 1.726 0.5517 0.1395 0.4601 55dop O3 7514 1.789 2.028 1.704 -0.2745 -0.3315 -0.0376 55dop O5 7515 1.585 1.897 1.732 -0.0718 0.3532 -0.5761 55dop C23 7516 1.480 1.845 1.821 -0.5978 -0.5953 0.3390 55dop C19 7517 1.425 1.707 1.772 0.0442 0.3185 0.4289 55dop N1 7518 1.374 1.695 1.627 -0.5375 -1.1730 -0.8198 55dop C20 7519 1.307 1.567 1.614 -0.1016 0.5255 -0.2230 55dop H36 7520 1.223 1.570 1.683 1.5466 0.3445 1.9206 55dop H37 7521 1.384 1.495 1.645 -1.3299 -0.9366 -0.4439 55dop H38 7522 1.278 1.542 1.512 -0.8302 -1.1024 0.3566 55dop C21 7523 1.487 1.703 1.519 -0.0538 -0.3155 0.4002 55dop H39 7524 1.558 1.781 1.548 0.6607 -0.4103 -1.0126 55dop H40 7525 1.442 1.726 1.423 -1.6769 1.3140 1.4732 55dop H41 7526 1.535 1.605 1.518 1.5996 0.4557 -0.2968 55dop C22 7527 1.275 1.806 1.607 -0.5307 -0.0708 -0.5708 55dop H42 7528 1.201 1.795 1.686 2.5783 0.7687 2.7226 55dop H43 7529 1.225 1.808 1.510 -0.6325 -0.9510 -0.5457 55dop H44 7530 1.323 1.901 1.631 -0.4844 -0.6511 1.9313 55dop H34 7531 1.499 1.626 1.771 1.2932 1.4353 -0.4184 55dop H35 7532 1.344 1.683 1.841 -0.0142 0.1963 0.3182 55dop H45 7533 1.526 1.826 1.918 -0.4576 -4.1337 -0.2800 55dop H46 7534 1.396 1.915 1.830 -1.7927 -1.3505 -3.2542 55dop H47 7535 1.881 1.956 1.932 1.8840 -2.5408 0.9454 55dop H48 7536 1.773 1.833 1.978 3.3380 -0.5087 -0.2635 55dop H49 7537 1.890 1.929 2.191 -0.8664 -1.7087 0.2674 55dop O6 7538 1.688 1.950 2.211 -0.0215 0.0955 0.1913 55dop C27 7539 1.644 1.819 2.220 -0.1303 -0.5792 0.7193 55dop O8 7540 1.704 1.718 2.182 -0.0855 -0.1077 -0.4508 55dop C28 7541 1.512 1.812 2.296 -0.9272 0.7044 0.4039 55dop H52 7542 1.430 1.789 2.227 -0.0037 -1.7187 0.0266 55dop H53 7543 1.497 1.909 2.343 -2.5158 0.2816 0.8180 55dop C29 7544 1.503 1.708 2.414 0.1123 -0.4621 0.6744 55dop H54 7545 1.590 1.721 2.479 -0.8915 0.8754 1.8076 55dop H55 7546 1.495 1.605 2.381 -0.2620 -0.0003 -0.7254 55dop C30 7547 1.381 1.734 2.501 0.9098 0.0554 -0.0315 55dop H56 7548 1.294 1.727 2.436 0.9112 0.0542 -0.0331 55dop H57 7549 1.385 1.835 2.544 -2.1389 0.5593 -0.7504 55dop C31 7550 1.370 1.641 2.618 -0.1166 0.5601 0.2637 55dop H58 7551 1.455 1.656 2.686 0.6279 2.2894 -0.9785 55dop H59 7552 1.377 1.541 2.576 0.2700 0.8693 -0.4162 55dop C32 7553 1.237 1.659 2.695 0.2726 -0.0489 -0.3880 55dop H60 7554 1.158 1.651 2.620 -1.2633 -0.5062 1.2132 55dop H61 7555 1.231 1.748 2.759 -0.0424 0.0368 -0.5338 55dop C33 7556 1.213 1.549 2.792 -0.1209 0.7941 -0.2278 55dop H62 7557 1.284 1.567 2.872 -0.0389 -0.4308 -0.0036 55dop H63 7558 1.235 1.452 2.747 -1.1445 0.7208 -0.5996 55dop C34 7559 1.067 1.542 2.847 -0.1576 0.2002 -0.5323 55dop H64 7560 1.059 1.466 2.926 -1.8163 0.3136 -0.5581 55dop H65 7561 0.999 1.509 2.768 -0.6343 -1.6300 0.5814 55dop C35 7562 1.008 1.666 2.900 0.4767 -0.1571 0.2028 55dop H66 7563 1.000 1.745 2.826 -0.5395 -1.1418 -0.7703 55dop C36 7564 0.953 1.681 3.018 0.2700 0.3311 -0.1277 55dop H67 7565 0.898 1.772 3.037 -0.2917 0.1526 -0.8734 55dop C37 7566 0.933 1.579 3.127 0.3064 -0.2880 0.4579 55dop H68 7567 0.903 1.636 3.215 2.4630 1.7992 -0.0762 55dop H69 7568 1.028 1.530 3.147 0.4441 -1.0305 -1.7455 55dop C38 7569 0.825 1.485 3.089 0.6741 0.4319 -0.5420 55dop H70 7570 0.802 1.425 3.177 -0.4925 -0.0012 -1.1097 55dop H71 7571 0.862 1.415 3.014 2.8256 0.5859 0.3202 55dop C39 7572 0.693 1.550 3.051 0.4302 0.8904 0.5435 55dop H72 7573 0.707 1.602 2.956 2.7158 -0.3473 0.1136 55dop H73 7574 0.660 1.631 3.115 -2.8247 0.0696 0.0643 55dop C40 7575 0.582 1.450 3.027 -0.0159 0.3117 0.2556 55dop H74 7576 0.578 1.387 3.115 -2.4587 1.2386 0.8751 55dop H75 7577 0.602 1.390 2.938 -2.2970 0.0280 -0.1181 55dop C41 7578 0.446 1.524 3.018 -0.3126 -0.3175 0.6800 55dop H76 7579 0.467 1.620 2.969 3.1189 -0.8483 0.8744 55dop H77 7580 0.401 1.544 3.115 -0.4100 -1.2931 0.8458 55dop C42 7581 0.336 1.451 2.927 -0.5273 -0.2118 -0.2761 55dop H78 7582 0.292 1.375 2.992 0.9412 0.1748 1.2368 55dop H79 7583 0.385 1.399 2.844 1.3139 2.6281 -1.0802 55dop C43 7584 0.234 1.551 2.873 -0.1560 0.1240 -0.5538 55dop H80 7585 0.211 1.616 2.957 0.2047 -1.7520 1.0591 55dop H81 7586 0.139 1.506 2.841 -0.9366 1.0841 0.3810 55dop C44 7587 0.293 1.650 2.769 0.3080 0.1443 -0.3669 55dop H82 7588 0.333 1.739 2.818 1.8361 -0.9148 0.3796 55dop H83 7589 0.210 1.684 2.707 -1.8449 -2.5523 0.7800 55dop H84 7590 0.366 1.590 2.715 0.7885 -2.1499 2.5383 56dop C18 7591 2.625 3.660 2.064 0.2220 1.0757 -0.3479 56dop H31 7592 2.541 3.699 2.006 -0.7086 0.0204 0.2582 56dop H32 7593 2.696 3.606 2.001 0.0056 -2.7808 2.3501 56dop H33 7594 2.680 3.745 2.105 -0.6104 1.7984 -0.6840 56dop C17 7595 2.58