dop 17917 1dop C18 1 0.891 3.636 3.264 0.3886 0.0955 0.4085 1dop H31 2 0.983 3.605 3.213 -1.6228 -2.6582 -1.8334 1dop H32 3 0.882 3.745 3.257 0.8022 0.3437 2.7747 1dop H33 4 0.807 3.595 3.209 1.3942 -2.9880 1.0098 1dop C17 5 0.897 3.598 3.416 -0.2003 -0.3765 0.1330 1dop H29 6 0.877 3.491 3.424 -1.1847 -0.0844 4.6762 1dop H30 7 0.986 3.636 3.466 -2.1730 3.3317 1.1947 1dop C16 8 0.781 3.672 3.487 0.3731 0.1615 0.3865 1dop H27 9 0.789 3.777 3.457 0.1912 0.4613 1.3640 1dop H28 10 0.683 3.640 3.453 0.8554 -1.7024 0.6279 1dop C15 11 0.782 3.670 3.639 -0.2165 -0.2838 -0.4277 1dop H25 12 0.678 3.668 3.674 -0.6809 -1.4269 -1.7899 1dop H26 13 0.821 3.574 3.674 -1.4522 -0.9400 -0.7813 1dop C14 14 0.857 3.786 3.704 -0.5272 -0.7313 0.0797 1dop H23 15 0.959 3.771 3.667 -1.1543 -2.0350 -1.2333 1dop H24 16 0.840 3.885 3.662 0.8925 -1.0459 -1.3515 1dop C13 17 0.847 3.785 3.855 0.0496 -0.2627 0.3586 1dop H21 18 0.743 3.787 3.888 -0.2416 -0.1607 -0.5349 1dop H22 19 0.893 3.695 3.895 -2.9885 -1.5968 1.1086 1dop C12 20 0.925 3.906 3.910 0.0815 -0.0409 0.1380 1dop H19 21 1.032 3.891 3.897 0.2099 1.8188 -1.4943 1dop H20 22 0.906 3.999 3.856 -0.0562 -1.1380 -1.7833 1dop C11 23 0.902 3.919 4.063 -0.4928 -0.6933 -0.8328 1dop H17 24 0.795 3.917 4.083 -0.1811 1.0136 1.3812 1dop H18 25 0.942 3.825 4.104 -2.7178 -0.1355 3.1047 1dop C10 26 0.976 4.037 4.123 -0.1322 0.4730 -0.1123 1dop H16 27 1.082 4.034 4.102 -0.5363 0.5450 -2.4745 1dop C9 28 0.926 4.143 4.182 -0.1741 -0.1745 -0.4776 1dop H15 29 1.002 4.217 4.206 -1.3759 1.0791 -0.3843 1dop C8 30 0.784 4.155 4.237 0.0545 0.4802 -0.5147 1dop H13 31 0.739 4.249 4.205 -1.7574 -0.4859 -0.9472 1dop H14 32 0.730 4.068 4.198 -1.3496 1.1971 -0.2346 1dop C7 33 0.774 4.135 4.390 0.2678 0.7064 -0.6702 1dop H11 34 0.782 4.028 4.408 -1.7482 0.1628 -2.5775 1dop H12 35 0.848 4.187 4.451 1.2063 -1.1594 -0.1483 1dop C6 36 0.646 4.186 4.450 -0.5579 -0.2224 -0.6435 1dop H9 37 0.645 4.295 4.438 -1.4879 0.0770 1.6959 1dop H10 38 0.557 4.148 4.399 1.1335 -1.5411 -2.8028 1dop C5 39 0.637 4.167 4.604 -0.5103 0.0529 -0.3543 1dop H7 40 0.643 4.059 4.622 1.2127 0.0005 -1.1249 1dop H8 41 0.719 4.215 4.657 0.6033 -0.0985 -1.8814 1dop C4 42 0.504 4.226 4.670 -0.0321 1.1282 -0.0529 1dop H5 43 0.485 4.321 4.620 0.0533 0.9670 -0.3939 1dop H6 44 0.423 4.154 4.654 -1.1992 1.7757 2.4235 1dop C3 45 0.525 4.250 4.814 -0.8481 -0.0942 -0.9148 1dop H3 46 0.517 4.156 4.869 -2.7292 -0.6232 -2.0103 1dop H4 47 0.629 4.285 4.818 -0.6370 -0.2439 -3.6304 1dop C2 48 0.436 4.353 4.876 0.0618 -0.0634 0.0360 1dop H1 49 0.456 4.444 4.820 1.0781 -0.0582 0.3824 1dop H2 50 0.329 4.332 4.879 0.1952 -0.7267 0.2949 1dop C1 51 0.469 4.384 5.020 0.2788 0.5243 -0.0353 1dop O1 52 0.556 4.329 5.084 -0.1347 0.0682 0.2050 1dop O7 53 0.385 4.469 5.079 0.4164 0.2463 -0.7250 1dop C26 54 0.403 4.515 5.216 0.1596 -0.4508 0.4437 1dop H50 55 0.315 4.578 5.233 0.6678 0.2937 0.3576 1dop H51 56 0.404 4.434 5.289 -0.3712 -0.2723 0.6542 1dop C25 57 0.533 4.592 5.228 0.0079 -0.8013 0.1409 1dop C24 58 0.527 4.649 5.372 0.4424 0.0923 0.4644 1dop O4 59 0.642 4.737 5.395 -0.1599 0.5851 -1.1530 1dop P1 60 0.660 4.807 5.537 0.1380 0.0551 -0.0608 1dop O2 61 0.569 4.923 5.545 -0.0371 -0.0846 0.3347 1dop O3 62 0.638 4.734 5.662 0.6447 -0.3359 -0.3505 1dop O5 63 0.803 4.863 5.519 -0.2013 -0.4802 0.6876 1dop C23 64 0.907 4.788 5.466 0.1710 0.0746 0.6244 1dop C19 65 1.041 4.860 5.477 0.0033 -0.4172 0.8101 1dop N1 66 1.104 4.847 5.617 -0.0657 -0.0212 -0.1960 1dop C20 67 1.243 4.909 5.621 1.0195 0.2289 1.0357 1dop H36 68 1.242 5.017 5.614 0.6000 0.5655 4.5300 1dop H37 69 1.304 4.858 5.545 -1.0909 -2.1305 0.7784 1dop H38 70 1.281 4.893 5.722 1.0681 0.8371 1.1170 1dop C21 71 1.126 4.703 5.649 0.5978 0.7181 0.5927 1dop H39 72 1.141 4.651 5.554 -2.1633 1.9083 -0.6108 1dop H40 73 1.027 4.670 5.681 0.3323 2.0025 1.1570 1dop H41 74 1.199 4.683 5.728 1.0511 1.0197 0.2565 1dop C22 75 1.018 4.907 5.730 0.5226 -0.2244 -0.2513 1dop H42 76 0.915 4.870 5.721 0.2176 0.3736 0.6700 1dop H43 77 1.013 5.015 5.718 1.7391 -0.0570 0.5825 1dop H44 78 1.045 4.877 5.831 -2.4956 -0.4289 0.5953 1dop H34 79 1.115 4.814 5.411 0.5910 -1.4665 2.1515 1dop H35 80 1.041 4.966 5.452 1.1582 -0.6473 -0.2463 1dop H45 81 0.887 4.779 5.359 0.2913 1.9572 0.4022 1dop H46 82 0.914 4.690 5.512 0.0608 -0.3572 -0.2606 1dop H47 83 0.436 4.708 5.389 0.9323 1.3294 -0.9773 1dop H48 84 0.532 4.570 5.447 -0.6220 -2.3453 -1.8630 1dop H49 85 0.620 4.526 5.220 -2.1361 -3.9825 0.8371 1dop O6 86 0.539 4.705 5.128 -0.6695 0.4952 0.1216 1dop C27 87 0.451 4.805 5.117 -0.3050 -0.0803 0.4053 1dop O8 88 0.354 4.802 5.196 0.2555 -0.5796 0.6599 1dop C28 89 0.465 4.902 5.000 -0.4047 0.5269 0.3321 1dop H52 90 0.483 5.001 5.043 1.6415 -1.0042 3.2775 1dop H53 91 0.554 4.879 4.941 -0.7574 0.2708 -0.1056 1dop C29 92 0.351 4.897 4.895 -0.4855 -0.2711 -0.1805 1dop H54 93 0.386 4.949 4.806 -0.9692 2.5156 1.1389 1dop H55 94 0.268 4.960 4.926 0.0668 0.5157 -0.2873 1dop C30 95 0.291 4.754 4.857 0.3317 0.1526 -0.1686 1dop H56 96 0.240 4.715 4.946 1.2077 -0.1819 0.1981 1dop H57 97 0.373 4.687 4.834 1.2777 1.1199 0.2630 1dop C31 98 0.187 4.762 4.751 0.2466 0.3171 -0.3419 1dop H58 99 0.171 4.663 4.709 -0.1700 -0.1698 0.9179 1dop H59 100 0.238 4.814 4.670 0.3278 -0.7577 -1.0009 1dop C32 101 0.052 4.830 4.796 0.4414 0.1862 0.0505 1dop H60 102 0.051 4.938 4.810 0.6114 0.4940 -2.0480 1dop H61 103 0.017 4.797 4.894 1.6365 1.5731 0.9902 1dop C33 104 -0.054 4.789 4.687 -0.3566 -0.3569 0.1779 1dop H62 105 -0.042 4.683 4.661 1.8061 0.0131 -0.5271 1dop H63 106 -0.035 4.862 4.608 2.6081 0.8855 1.8866 1dop C34 107 -0.198 4.811 4.731 0.1576 0.0238 0.2868 1dop H64 108 -0.217 4.917 4.748 0.0684 0.2649 -1.1737 1dop H65 109 -0.213 4.762 4.827 1.2439 1.1096 1.0507 1dop C35 110 -0.296 4.760 4.625 0.1719 0.3965 0.1669 1dop H66 111 -0.278 4.659 4.587 -0.1902 0.3462 0.1297 1dop C36 112 -0.402 4.817 4.573 0.0739 -0.4690 -0.1931 1dop H67 113 -0.464 4.762 4.502 -1.4409 -1.4076 1.7672 1dop C37 114 -0.458 4.956 4.614 -0.3612 -0.4487 -0.3214 1dop H68 115 -0.401 5.000 4.696 -1.3515 2.0812 -0.8700 1dop H69 116 -0.561 4.957 4.652 -0.7742 -1.1742 -1.3890 1dop C38 117 -0.446 5.057 4.499 0.3244 0.2890 0.2780 1dop H70 118 -0.343 5.091 4.491 -0.4181 3.3333 2.0368 1dop H71 119 -0.493 5.149 4.534 0.5379 0.3812 0.3178 1dop C39 120 -0.501 4.992 4.363 0.1185 0.1421 0.4094 1dop H72 121 -0.607 4.970 4.369 0.5113 -1.5368 2.1644 1dop H73 122 -0.447 4.897 4.354 -0.7699 -0.2794 -0.6588 1dop C40 123 -0.469 5.080 4.242 0.3262 0.6719 -0.1042 1dop H74 124 -0.361 5.085 4.222 0.2594 -0.2465 -0.7370 1dop H75 125 -0.520 5.174 4.264 -1.3743 -0.7937 2.7535 1dop C41 126 -0.535 5.024 4.112 -0.2134 -0.5960 0.5801 1dop H76 127 -0.643 5.040 4.118 -0.1938 1.6506 -2.5444 1dop H77 128 -0.503 4.920 4.103 -0.6196 -0.6263 -0.6988 1dop C42 129 -0.473 5.094 3.993 0.7156 -0.3829 0.1458 1dop H78 130 -0.368 5.063 3.994 1.0351 0.5102 -1.9103 1dop H79 131 -0.489 5.201 4.011 -1.1561 -0.7341 0.7138 1dop C43 132 -0.545 5.047 3.869 -0.1521 -0.1183 0.4054 1dop H80 133 -0.654 5.047 3.872 -0.1946 0.7353 -0.7018 1dop H81 134 -0.522 4.940 3.865 0.9978 0.1464 -0.7430 1dop C44 135 -0.501 5.112 3.738 0.4962 -0.4668 -0.1466 1dop H82 136 -0.393 5.120 3.740 0.3965 1.1768 1.8824 1dop H83 137 -0.543 5.210 3.715 0.4168 -0.2840 0.7657 1dop H84 138 -0.530 5.047 3.655 -0.4877 0.7641 -0.8210 2dop C18 139 0.383 4.426 3.429 -0.3653 0.2513 0.7864 2dop H31 140 0.305 4.481 3.481 -1.3942 -1.0099 0.6381 2dop H32 141 0.437 4.361 3.499 1.0312 0.6559 0.1359 2dop H33 142 0.338 4.373 3.345 -3.1028 0.4013 2.0493 2dop C17 143 0.501 4.517 3.385 0.5256 -0.1435 0.7217 2dop H29 144 0.581 4.447 3.358 1.1854 0.7699 0.2477 2dop H30 145 0.474 4.586 3.304 -1.0167 0.0544 1.3678 2dop C16 146 0.559 4.603 3.504 0.5880 -0.4349 -0.7459 2dop H27 147 0.607 4.695 3.469 -1.3030 0.3073 -1.5188 2dop H28 148 0.476 4.646 3.562 2.3215 2.7118 -0.3583 2dop C15 149 0.639 4.523 3.606 -0.1000 0.3650 -0.0041 2dop H25 150 0.564 4.466 3.661 -0.8611 -0.4675 -1.8284 2dop H26 151 0.701 4.457 3.546 -1.3358 -0.4241 -0.4576 2dop C14 152 0.705 4.608 3.708 -0.8345 -0.4909 -0.2621 2dop H23 153 0.789 4.659 3.660 -1.5086 -0.0076 -0.9518 2dop H24 154 0.648 4.686 3.759 2.4946 -0.5875 4.2627 2dop C13 155 0.766 4.520 3.827 -0.2437 -0.0696 0.2358 2dop H21 156 0.684 4.454 3.854 1.0037 -1.4036 0.8416 2dop H22 157 0.839 4.445 3.796 -0.8495 -0.0923 -1.2281 2dop C12 158 0.817 4.599 3.947 0.2703 0.2000 -0.3704 2dop H19 159 0.747 4.676 3.981 -2.2708 -2.1286 -0.0448 2dop H20 160 0.820 4.530 4.031 -0.8950 1.4026 0.7155 2dop C11 161 0.961 4.657 3.932 -0.2942 0.6030 -0.3129 2dop H17 162 0.962 4.706 3.834 0.3610 -1.4250 -1.3740 2dop H18 163 0.979 4.728 4.013 -2.6805 0.6769 0.2124 2dop C10 164 1.064 4.544 3.917 -0.4576 -0.0064 0.0527 2dop H16 165 1.102 4.522 3.818 -1.3167 1.0970 -0.5604 2dop C9 166 1.129 4.494 4.016 -0.0264 0.1078 -0.1764 2dop H15 167 1.219 4.437 3.994 -0.1063 -0.4611 0.9012 2dop C8 168 1.113 4.506 4.166 0.8962 0.4220 -0.2468 2dop H13 169 1.061 4.600 4.185 0.0258 0.1273 -1.1132 2dop H14 170 1.048 4.432 4.212 0.1290 0.9089 -0.5374 2dop C7 171 1.251 4.505 4.233 -0.4477 0.3257 0.7720 2dop H11 172 1.306 4.416 4.202 -1.1077 -0.8581 2.8329 2dop H12 173 1.309 4.588 4.193 -0.8584 0.3974 0.3073 2dop C6 174 1.244 4.531 4.387 0.6806 -0.0329 -0.3722 2dop H9 175 1.343 4.557 4.426 -0.2107 0.9272 1.3373 2dop H10 176 1.181 4.618 4.406 0.2270 -0.3216 -0.5503 2dop C5 177 1.194 4.408 4.455 0.1419 -0.3223 -0.4818 2dop H7 178 1.088 4.390 4.437 -0.3534 2.0466 -0.3734 2dop H8 179 1.259 4.323 4.433 -0.8199 -0.7651 -1.6820 2dop C4 180 1.215 4.418 4.615 -0.3585 0.0143 0.3498 2dop H5 181 1.191 4.515 4.659 -0.0083 0.4098 -0.3295 2dop H6 182 1.142 4.353 4.664 -0.0457 0.0110 0.8240 2dop C3 183 1.355 4.367 4.653 -0.2263 -0.7579 0.0658 2dop H3 184 1.370 4.259 4.646 3.1891 -0.3757 -0.4361 2dop H4 185 1.426 4.414 4.585 -2.3697 2.2926 -0.2611 2dop C2 186 1.376 4.388 4.807 0.3357 -0.6363 0.4835 2dop H1 187 1.388 4.493 4.831 2.3910 -1.1880 2.1877 2dop H2 188 1.291 4.349 4.863 1.3953 -0.0861 2.5797 2dop C1 189 1.508 4.318 4.850 0.3819 0.1285 -0.1287 2dop O1 190 1.618 4.329 4.792 0.3607 -0.5524 0.0720 2dop O7 191 1.498 4.250 4.963 -0.1284 0.0794 0.2162 2dop C26 192 1.628 4.192 5.015 0.5866 0.9334 0.6044 2dop H50 193 1.667 4.118 4.944 -0.1472 -0.1240 1.2662 2dop H51 194 1.705 4.267 5.033 -0.0089 1.7462 -0.1721 2dop C25 195 1.601 4.117 5.146 0.8070 0.0942 0.2055 2dop C24 196 1.723 4.050 5.207 -0.0805 -0.3064 -0.7374 2dop O4 197 1.697 3.989 5.339 -0.1873 -0.4265 -0.0141 2dop P1 198 1.665 4.084 5.459 0.1224 0.1810 0.0768 2dop O2 199 1.727 4.035 5.582 -0.1373 -0.0148 0.3822 2dop O3 200 1.715 4.220 5.451 -0.2555 -0.7532 0.3505 2dop O5 201 1.505 4.091 5.440 0.3472 -0.5243 0.0641 2dop C23 202 1.424 4.027 5.540 -0.0420 0.4368 0.0186 2dop C19 203 1.275 4.036 5.509 0.1808 0.1373 0.6189 2dop N1 204 1.190 3.949 5.601 -0.0793 -0.1771 -0.2151 2dop C20 205 1.227 3.962 5.748 0.0185 -0.0632 -0.2680 2dop H36 206 1.141 3.929 5.806 0.6168 -0.2722 0.5186 2dop H37 207 1.256 4.065 5.769 -0.2974 -0.4280 2.2342 2dop H38 208 1.315 3.899 5.761 0.4536 0.4354 -0.7865 2dop C21 209 1.196 3.806 5.564 -0.7512 -0.0906 -0.0942 2dop H39 210 1.121 3.745 5.614 -0.1273 1.3688 2.8710 2dop H40 211 1.293 3.767 5.595 -1.0321 -0.1402 0.7482 2dop H41 212 1.188 3.796 5.456 0.2130 -1.1914 -0.0825 2dop C22 213 1.048 4.002 5.582 -0.8696 -0.1431 -0.4575 2dop H42 214 0.995 3.978 5.674 1.4517 1.5107 1.4465 2dop H43 215 0.997 3.956 5.497 -0.4213 2.2243 -2.1031 2dop H44 216 1.052 4.110 5.568 2.4377 -0.2036 -0.6826 2dop H34 217 1.242 4.139 5.516 -0.5828 -0.0319 -0.2556 2dop H35 218 1.250 4.008 5.406 -1.7638 2.6128 0.3190 2dop H45 219 1.457 3.923 5.534 -0.3238 0.3659 -0.2966 2dop H46 220 1.446 4.066 5.640 2.3248 1.0540 -0.6766 2dop H47 221 1.769 3.968 5.152 0.5043 -1.6142 1.5566 2dop H48 222 1.796 4.132 5.212 1.6197 -1.8191 0.2205 2dop H49 223 1.561 4.183 5.223 0.8292 -0.8972 1.0970 2dop O6 224 1.512 4.003 5.130 0.2609 1.0858 -0.5393 2dop C27 225 1.381 4.024 5.135 -0.2959 0.2499 0.2160 2dop O8 226 1.331 4.118 5.186 0.4697 -0.2165 0.0894 2dop C28 227 1.305 3.912 5.063 0.1449 -0.9680 0.0651 2dop H52 228 1.230 3.879 5.136 0.4875 0.9501 1.3435 2dop H53 229 1.376 3.835 5.031 1.5120 0.6269 -0.8767 2dop C29 230 1.240 3.964 4.939 -0.2916 -0.8799 0.1533 2dop H54 231 1.315 3.968 4.860 -1.1017 -3.6042 -0.8619 2dop H55 232 1.194 4.061 4.954 2.1274 0.3870 -0.1030 2dop C30 233 1.138 3.863 4.884 -0.3946 -0.1583 0.1690 2dop H56 234 1.044 3.861 4.940 -0.8495 -0.7349 -0.5960 2dop H57 235 1.181 3.763 4.892 -1.0635 -0.4600 0.0134 2dop C31 236 1.100 3.900 4.736 0.6742 0.3176 0.2038 2dop H58 237 1.181 3.921 4.667 -0.3398 -0.7240 -1.3690 2dop H59 238 1.033 3.987 4.733 -1.5746 -1.2946 0.4952 2dop C32 239 1.015 3.789 4.663 -1.3826 -1.0211 0.3090 2dop H60 240 1.068 3.694 4.666 -1.2071 -0.8982 1.4725 2dop H61 241 1.012 3.831 4.562 -0.4950 -0.9480 0.2987 2dop C33 242 0.874 3.783 4.717 -0.5814 0.3508 -0.5393 2dop H62 243 0.826 3.880 4.729 -0.3827 0.3645 0.1693 2dop H63 244 0.873 3.742 4.818 -3.5670 0.9531 -0.2329 2dop C34 245 0.779 3.695 4.635 -0.2494 0.0640 -0.8154 2dop H64 246 0.695 3.668 4.698 -0.4162 -0.6696 -1.3239 2dop H65 247 0.819 3.595 4.614 -1.6576 -0.2471 -2.2032 2dop C35 248 0.734 3.755 4.504 0.3064 -0.4706 0.3772 2dop H66 249 0.648 3.821 4.517 -0.8883 -2.2368 1.8761 2dop C36 250 0.790 3.755 4.386 -0.1442 -0.0134 -0.0858 2dop H67 251 0.749 3.818 4.308 -0.5959 -0.0131 0.1476 2dop C37 252 0.912 3.673 4.351 -0.0250 0.0645 0.1793 2dop H68 253 0.945 3.605 4.430 -0.4298 -3.5299 -2.5129 2dop H69 254 0.999 3.736 4.330 0.6523 -0.8744 0.1292 2dop C38 255 0.887 3.572 4.227 -0.1221 0.0788 0.0408 2dop H70 256 0.852 3.623 4.136 -2.2236 0.8674 1.2145 2dop H71 257 0.807 3.503 4.254 0.3720 -1.9114 -3.0956 2dop C39 258 1.008 3.478 4.205 0.5745 -0.1979 -0.0398 2dop H72 259 1.015 3.408 4.288 0.1841 0.3041 0.4251 2dop H73 260 1.097 3.542 4.201 0.7041 -0.3541 -3.6018 2dop C40 261 0.995 3.395 4.071 -0.3541 -0.8630 0.1740 2dop H74 262 0.988 3.460 3.983 -2.4587 -0.4306 0.5971 2dop H75 263 0.908 3.329 4.075 -0.2962 -1.1184 -1.8482 2dop C41 264 1.117 3.299 4.055 -0.2817 -0.3837 -0.1709 2dop H76 265 1.144 3.253 4.150 4.5132 3.6000 0.8209 2dop H77 266 1.203 3.360 4.028 0.8017 -2.3568 -1.3838 2dop C42 267 1.071 3.197 3.949 -0.2429 0.3074 0.6359 2dop H78 268 0.995 3.237 3.882 -0.5659 -0.0986 0.7591 2dop H79 269 1.022 3.120 4.008 -0.3686 1.2586 1.8182 2dop C43 270 1.191 3.143 3.870 -0.0187 0.2637 -0.0808 2dop H80 271 1.279 3.114 3.927 -0.5431 -3.0671 -0.7598 2dop H81 272 1.218 3.227 3.807 -0.3971 2.6013 2.6581 2dop C44 273 1.151 3.014 3.794 -0.2345 0.2102 0.6268 2dop H82 274 1.239 2.980 3.738 -0.1202 0.0461 0.9092 2dop H83 275 1.075 3.045 3.722 0.0035 -0.3058 0.1448 2dop H84 276 1.120 2.926 3.851 2.8973 -1.3330 0.1712 3dop C18 277 1.340 0.201 5.249 0.2114 0.4855 0.3991 3dop H31 278 1.343 0.308 5.272 1.2736 0.4625 0.4072 3dop H32 279 1.384 0.145 5.332 1.4290 -0.1811 -0.6468 3dop H33 280 1.237 0.169 5.233 0.8498 -1.2377 -0.4127 3dop C17 281 1.420 0.177 5.119 -0.1305 -0.5238 0.4027 3dop H29 282 1.524 0.209 5.133 0.0805 -0.3322 -1.3819 3dop H30 283 1.420 0.069 5.102 1.9053 -0.8810 2.1467 3dop C16 284 1.360 0.260 5.001 -0.1598 -0.1375 -0.1900 3dop H27 285 1.258 0.225 4.985 0.6931 -3.1709 0.3068 3dop H28 286 1.361 0.365 5.028 1.4950 -0.1562 -0.0875 3dop C15 287 1.425 0.237 4.863 -0.4093 0.3059 -0.0381 3dop H25 288 1.527 0.270 4.884 -1.5410 3.6665 0.7553 3dop H26 289 1.419 0.132 4.833 0.3186 -0.0984 1.1582 3dop C14 290 1.373 0.328 4.757 -0.9654 0.5279 0.3414 3dop H23 291 1.266 0.311 4.743 -0.8444 -1.4537 1.5247 3dop H24 292 1.391 0.428 4.798 -0.1104 1.1636 -1.5204 3dop C13 293 1.447 0.315 4.622 -0.5138 -0.1994 0.1566 3dop H21 294 1.426 0.407 4.567 -0.5772 2.6110 4.3502 3dop H22 295 1.556 0.312 4.630 -0.5311 0.2040 0.6328 3dop C12 296 1.393 0.196 4.536 -0.7077 -0.2142 -0.1864 3dop H19 297 1.470 0.173 4.462 1.8833 1.4559 1.8096 3dop H20 298 1.381 0.127 4.619 -1.7182 2.1134 1.7376 3dop C11 299 1.257 0.223 4.472 -0.5730 -0.6211 -0.6866 3dop H17 300 1.186 0.240 4.554 1.6892 -0.7197 1.4060 3dop H18 301 1.255 0.314 4.412 -1.5463 0.0582 0.3464 3dop C10 302 1.215 0.096 4.391 0.4743 -0.5226 0.1712 3dop H16 303 1.243 0.102 4.287 2.2874 0.8250 0.6740 3dop C9 304 1.165 -0.015 4.441 -0.0741 -0.0400 -0.1547 3dop H15 305 1.157 -0.101 4.374 2.4455 -1.4993 1.2572 3dop C8 306 1.119 -0.033 4.585 0.3957 0.2177 0.0887 3dop H13 307 1.167 0.040 4.650 4.5429 -1.5107 -0.6635 3dop H14 308 1.011 -0.024 4.591 0.2083 -1.3113 -0.5193 3dop C7 309 1.160 -0.163 4.651 0.2980 0.5705 -0.0606 3dop H11 310 1.118 -0.163 4.752 2.1830 -1.3045 0.8042 3dop H12 311 1.119 -0.254 4.606 1.3570 -0.1826 0.4632 3dop C6 312 1.311 -0.181 4.686 0.1894 -0.5794 0.2441 3dop H9 313 1.335 -0.090 4.740 -0.9575 0.1875 -0.4988 3dop H10 314 1.329 -0.275 4.740 1.0750 -0.7697 -0.3572 3dop C5 315 1.404 -0.180 4.567 -0.1638 0.5369 0.0813 3dop H7 316 1.352 -0.251 4.503 -0.4638 0.0205 0.8910 3dop H8 317 1.407 -0.084 4.515 1.2167 0.4138 -0.0987 3dop C4 318 1.546 -0.229 4.610 0.2161 0.7573 0.3886 3dop H5 319 1.543 -0.334 4.638 -1.6830 0.7212 0.1943 3dop H6 320 1.610 -0.223 4.521 -0.6109 0.2972 -0.2487 3dop C3 321 1.611 -0.150 4.720 0.3856 -0.6898 0.4921 3dop H3 322 1.585 -0.048 4.690 -3.9549 -1.8417 -0.3021 3dop H4 323 1.562 -0.165 4.816 -1.9608 4.4153 0.4222 3dop C2 324 1.762 -0.181 4.738 0.1365 -0.3185 0.3660 3dop H1 325 1.764 -0.287 4.767 -1.9795 -0.1583 1.2209 3dop H2 326 1.822 -0.161 4.649 -0.7160 -0.0956 -0.1681 3dop C1 327 1.826 -0.098 4.845 -0.0257 0.0463 0.1693 3dop O1 328 1.767 -0.046 4.943 -0.0105 0.4801 0.2539 3dop O7 329 1.959 -0.101 4.837 0.2579 0.0597 -0.0129 3dop C26 330 2.042 -0.033 4.940 0.3525 -0.1441 -0.2210 3dop H50 331 2.142 -0.019 4.897 0.5015 2.1691 0.7386 3dop H51 332 1.992 0.061 4.963 -0.1884 -0.0867 -1.5392 3dop C25 333 2.050 -0.110 5.075 -1.3000 0.3493 -0.0880 3dop C24 334 1.998 -0.030 5.203 0.0648 -0.2659 -0.0472 3dop O4 335 2.095 0.077 5.228 0.1308 -0.2562 0.1805 3dop P1 336 2.093 0.144 5.375 0.3572 -0.3628 -0.0019 3dop O2 337 2.083 0.293 5.388 0.9630 0.1293 0.1092 3dop O3 338 1.975 0.112 5.465 -0.1811 -0.2770 -0.2184 3dop O5 339 2.231 0.088 5.433 -0.2471 0.2433 0.0772 3dop C23 340 2.324 0.176 5.498 -0.3574 -0.1962 -0.4432 3dop C19 341 2.392 0.097 5.604 -0.5354 -0.0371 -0.6344 3dop N1 342 2.304 0.029 5.708 0.6675 -0.4084 -0.8783 3dop C20 343 2.262 -0.105 5.663 0.1951 -0.1282 0.7961 3dop H36 344 2.243 -0.161 5.754 0.9667 -1.8518 -0.0596 3dop H37 345 2.343 -0.148 5.603 1.6172 -0.5274 2.8946 3dop H38 346 2.167 -0.098 5.609 -0.2341 -1.0950 1.4100 3dop C21 347 2.181 0.111 5.748 -0.1345 -0.1220 0.4816 3dop H39 348 2.210 0.215 5.760 -1.0799 0.4304 -1.6186 3dop H40 349 2.124 0.061 5.826 0.1674 -2.3554 -0.6502 3dop H41 350 2.111 0.107 5.665 0.9422 -0.5316 -0.4485 3dop C22 351 2.389 0.025 5.831 0.0243 -0.0778 -0.3965 3dop H42 352 2.391 0.124 5.876 1.5340 -0.4208 0.3443 3dop H43 353 2.491 -0.002 5.805 0.9707 2.0798 0.8545 3dop H44 354 2.337 -0.042 5.900 -2.0157 1.7476 -0.0291 3dop H34 355 2.451 0.015 5.561 1.2805 1.6356 -1.5264 3dop H35 356 2.451 0.165 5.665 -2.2416 1.9633 -1.0946 3dop H45 357 2.398 0.221 5.432 -1.0304 2.3703 0.4487 3dop H46 358 2.269 0.260 5.540 -0.8429 -0.1687 -1.1208 3dop H47 359 1.905 0.023 5.183 0.3246 1.4347 2.6894 3dop H48 360 1.991 -0.096 5.290 -0.2978 0.0783 0.1924 3dop H49 361 2.002 -0.207 5.074 0.2646 -0.4648 0.4823 3dop O6 362 2.189 -0.155 5.095 -0.0985 -0.5548 0.5629 3dop C27 363 2.224 -0.235 5.192 0.3451 -0.5673 0.5548 3dop O8 364 2.150 -0.269 5.280 -0.7306 0.1971 0.0937 3dop C28 365 2.377 -0.266 5.187 -0.5362 -0.4520 -0.8905 3dop H52 366 2.429 -0.208 5.111 -0.3537 -0.4865 -0.7937 3dop H53 367 2.403 -0.367 5.157 -0.7570 -0.6178 -0.5252 3dop C29 368 2.435 -0.240 5.321 -0.3732 -0.1702 0.2313 3dop H54 369 2.414 -0.320 5.391 0.1770 -1.7932 -1.3769 3dop H55 370 2.392 -0.143 5.346 0.7235 0.4622 -0.2353 3dop C30 371 2.593 -0.225 5.314 0.7541 -0.9008 0.0551 3dop H56 372 2.639 -0.288 5.238 1.5292 -0.7835 0.4098 3dop H57 373 2.634 -0.248 5.413 -0.9929 0.6055 1.2009 3dop C31 374 2.628 -0.078 5.270 0.0845 0.6133 -0.5164 3dop H58 375 2.596 -0.011 5.351 0.9195 0.0929 0.2694 3dop H59 376 2.567 -0.056 5.182 -2.6042 -2.0135 0.5321 3dop C32 377 2.774 -0.048 5.226 -0.4216 0.6543 -1.0831 3dop H60 378 2.791 -0.116 5.142 -0.9640 0.9873 -1.4663 3dop H61 379 2.836 -0.078 5.311 1.4400 0.5363 -2.4097 3dop C33 380 2.801 0.097 5.191 0.0432 0.0191 0.0467 3dop H62 381 2.798 0.164 5.278 -0.8770 1.6501 -1.1737 3dop H63 382 2.721 0.136 5.128 -0.5673 -0.0740 0.7558 3dop C34 383 2.936 0.118 5.120 -0.1689 -0.6131 0.1080 3dop H64 384 2.939 0.037 5.046 0.1919 -0.6380 0.1469 3dop H65 385 3.011 0.103 5.197 -0.2074 0.2835 0.3302 3dop C35 386 2.953 0.252 5.059 0.0547 0.3730 -0.7839 3dop H66 387 3.023 0.313 5.115 0.1385 0.0916 -0.5784 3dop C36 388 2.905 0.302 4.946 0.0002 0.1032 0.8762 3dop H67 389 2.938 0.400 4.912 -1.3348 0.3452 0.2096 3dop C37 390 2.807 0.229 4.854 0.3626 0.3301 0.0222 3dop H68 391 2.720 0.291 4.833 -0.9316 -1.7261 -0.9959 3dop H69 392 2.758 0.140 4.896 -2.3322 0.7896 -1.9093 3dop C38 393 2.871 0.189 4.718 -0.0514 -0.5282 -0.5550 3dop H70 394 2.966 0.141 4.743 -0.1792 -0.6590 -0.3250 3dop H71 395 2.879 0.285 4.666 -1.1823 -1.0762 -1.8003 3dop C39 396 2.781 0.095 4.642 -0.0439 0.0646 0.7770 3dop H72 397 2.686 0.141 4.613 -0.3004 -1.0276 -0.2143 3dop H73 398 2.759 0.007 4.702 1.0307 0.9769 2.5876 3dop C40 399 2.836 0.069 4.502 0.5753 -0.2532 -0.2244 3dop H74 400 2.761 0.006 4.454 1.1228 0.2658 -1.8573 3dop H75 401 2.932 0.017 4.513 0.0794 -1.0912 0.1876 3dop C41 402 2.859 0.196 4.419 -0.0668 -0.0291 -0.1488 3dop H76 403 2.926 0.268 4.466 0.1470 1.3213 -2.4042 3dop H77 404 2.765 0.249 4.400 0.5850 1.1850 -0.1044 3dop C42 405 2.930 0.160 4.278 0.2009 0.2154 -0.7801 3dop H78 406 2.876 0.076 4.234 0.0420 0.4109 -0.9632 3dop H79 407 3.032 0.130 4.302 -0.5152 -1.0207 0.9501 3dop C43 408 2.926 0.290 4.189 -0.0014 0.3233 -0.8779 3dop H80 409 2.982 0.369 4.238 -0.8311 1.5755 -1.8697 3dop H81 410 2.826 0.335 4.195 -1.0140 -1.8135 -0.8318 3dop C44 411 2.973 0.273 4.043 -0.1407 1.0413 0.5760 3dop H82 412 2.920 0.186 4.005 0.8974 1.6541 -2.5928 3dop H83 413 3.081 0.254 4.036 0.5867 4.9427 -1.5833 3dop H84 414 2.952 0.356 3.975 0.6425 -0.0997 -1.1584 4dop C18 415 0.235 0.312 4.131 0.1771 -0.8422 -0.0567 4dop H31 416 0.265 0.211 4.160 -2.0636 -1.6147 -0.2508 4dop H32 417 0.243 0.316 4.022 0.3299 -0.0773 -0.0274 4dop H33 418 0.126 0.320 4.136 0.2962 0.8902 0.4578 4dop C17 419 0.308 0.428 4.193 0.4663 -0.5919 0.3116 4dop H29 420 0.289 0.519 4.135 -2.1544 -2.0933 -1.3931 4dop H30 421 0.277 0.438 4.297 0.7367 -1.7023 0.5169 4dop C16 422 0.462 0.411 4.209 0.1340 -0.0971 0.3858 4dop H27 423 0.487 0.310 4.246 0.5738 -0.0062 0.3443 4dop H28 424 0.507 0.411 4.110 2.2736 -1.2209 1.2834 4dop C15 425 0.540 0.518 4.288 -0.1042 0.1063 -0.2391 4dop H25 426 0.490 0.543 4.382 -1.1988 3.1698 -1.5063 4dop H26 427 0.637 0.484 4.326 -0.5816 0.7233 1.6491 4dop C14 428 0.566 0.645 4.206 -0.4653 -0.2015 0.4368 4dop H23 429 0.613 0.615 4.112 -0.0140 0.6374 0.3858 4dop H24 430 0.471 0.695 4.183 -1.1518 -1.0868 1.2422 4dop C13 431 0.673 0.736 4.281 0.3292 -0.6737 -0.2232 4dop H21 432 0.634 0.755 4.381 0.5158 -0.8273 -0.1163 4dop H22 433 0.765 0.679 4.296 0.9705 0.5798 0.8247 4dop C12 434 0.691 0.876 4.206 0.0815 0.1474 0.0300 4dop H19 435 0.709 0.854 4.100 -1.8224 -2.1412 0.0939 4dop H20 436 0.593 0.924 4.216 -0.4495 -0.7596 -0.6285 4dop C11 437 0.809 0.953 4.280 0.0760 0.4867 0.3955 4dop H17 438 0.810 1.047 4.225 -2.4744 -0.5459 -1.6756 4dop H18 439 0.803 0.973 4.387 3.8602 -1.3125 1.1020 4dop C10 440 0.949 0.906 4.252 0.9763 -0.1146 -0.3836 4dop H16 441 0.993 0.943 4.160 -2.1901 -0.5902 -2.2709 4dop C9 442 1.020 0.822 4.323 -0.0089 0.5655 -0.0353 4dop H15 443 1.119 0.789 4.293 -0.2323 0.6221 -0.8545 4dop C8 444 0.968 0.760 4.457 -0.3212 0.0806 0.6144 4dop H13 445 1.015 0.814 4.539 0.5512 -0.7394 0.6621 4dop H14 446 0.861 0.776 4.474 -0.5634 -2.0446 1.3401 4dop C7 447 1.016 0.610 4.466 0.3228 0.4013 0.3321 4dop H11 448 0.959 0.546 4.398 -0.8291 0.8849 0.8242 4dop H12 449 1.122 0.603 4.437 0.2905 2.9454 -0.6499 4dop C6 450 0.980 0.545 4.598 0.3549 -0.6097 -0.4790 4dop H9 451 0.873 0.560 4.613 -0.0273 -2.1742 -1.4200 4dop H10 452 0.990 0.437 4.589 -0.0772 -0.6967 0.0634 4dop C5 453 1.061 0.597 4.720 -0.0299 0.4052 -0.1609 4dop H7 454 1.168 0.581 4.702 -0.5723 -1.4330 -2.1951 4dop H8 455 1.055 0.704 4.741 -0.8932 0.6866 -1.6954 4dop C4 456 1.022 0.515 4.844 0.0356 0.5006 0.2606 4dop H5 457 0.915 0.535 4.843 -0.2458 -0.8751 -1.2181 4dop H6 458 1.043 0.413 4.811 1.3368 1.2362 -1.3754 4dop C3 459 1.099 0.574 4.968 -0.3406 -0.0299 -0.4106 4dop H3 460 1.206 0.562 4.951 -0.1422 1.1757 -0.0927 4dop H4 461 1.076 0.680 4.979 0.4553 0.0574 0.5536 4dop C2 462 1.065 0.502 5.092 -0.5594 -0.1875 0.5155 4dop H1 463 0.957 0.490 5.100 -0.9862 2.7951 0.4749 4dop H2 464 1.114 0.404 5.089 -1.0555 -0.4001 -1.9267 4dop C1 465 1.101 0.578 5.218 -0.1893 -0.5018 0.4735 4dop O1 466 1.028 0.646 5.280 0.3462 0.2092 0.0594 4dop O7 467 1.222 0.552 5.259 -0.0695 0.2352 0.3543 4dop C26 468 1.281 0.623 5.376 1.0164 -0.2618 0.6173 4dop H50 469 1.277 0.730 5.356 1.1451 -0.3360 0.2022 4dop H51 470 1.209 0.618 5.459 0.5506 0.6031 0.2863 4dop C25 471 1.412 0.551 5.422 -0.1115 -0.1915 -0.2949 4dop C24 472 1.480 0.621 5.538 -0.2880 -0.6067 -0.2637 4dop O4 473 1.455 0.761 5.543 -0.7106 0.2307 -0.0303 4dop P1 474 1.506 0.847 5.675 -0.0435 -0.0700 0.1321 4dop O2 475 1.391 0.871 5.768 0.5754 -0.1199 -0.0002 4dop O3 476 1.606 0.769 5.757 0.2135 0.1338 -0.1993 4dop O5 477 1.567 0.977 5.614 0.2862 -0.3287 0.2723 4dop C23 478 1.471 1.080 5.573 -0.4760 0.8095 -0.0317 4dop C19 479 1.544 1.215 5.582 0.9702 -0.5352 0.2398 4dop N1 480 1.557 1.268 5.721 0.3650 -0.2095 -0.2172 4dop C20 481 1.613 1.397 5.714 0.1094 0.1464 -0.1237 4dop H36 482 1.712 1.390 5.668 1.0250 2.9083 1.2033 4dop H37 483 1.627 1.439 5.814 1.3507 0.0758 -0.2477 4dop H38 484 1.551 1.465 5.656 0.9053 2.1230 1.2329 4dop C21 485 1.645 1.181 5.810 -0.0221 0.0514 0.2136 4dop H39 486 1.750 1.183 5.781 0.0158 0.2194 0.3674 4dop H40 487 1.594 1.085 5.815 -2.7781 1.4154 0.0870 4dop H41 488 1.635 1.227 5.908 -0.3462 -0.7327 0.5586 4dop C22 489 1.433 1.280 5.799 1.0222 -0.0447 0.3872 4dop H42 490 1.449 1.325 5.898 -0.1479 1.6647 -0.1338 4dop H43 491 1.378 1.186 5.799 -1.0274 1.0483 -1.5211 4dop H44 492 1.369 1.347 5.740 -0.4560 -0.8457 1.0138 4dop H34 493 1.641 1.205 5.532 -0.3223 -0.8355 -2.3997 4dop H35 494 1.490 1.288 5.521 0.1405 -0.1490 1.4124 4dop H45 495 1.450 1.059 5.468 -0.9621 -0.4649 0.2980 4dop H46 496 1.383 1.087 5.638 -2.4228 -1.7638 -2.1682 4dop H47 497 1.434 0.590 5.632 -2.1345 0.2339 -0.8407 4dop H48 498 1.585 0.592 5.548 -0.4781 -1.2714 -0.1411 4dop H49 499 1.383 0.453 5.462 -0.9933 -1.1481 -2.9893 4dop O6 500 1.512 0.541 5.321 0.1132 0.0052 -0.3979 4dop C27 501 1.610 0.460 5.324 -0.1029 0.5018 0.1037 4dop O8 502 1.630 0.392 5.421 0.0551 0.3145 -0.0696 4dop C28 503 1.691 0.453 5.194 0.0321 -0.2387 1.0624 4dop H52 504 1.745 0.547 5.181 -2.9691 1.3436 -1.0443 4dop H53 505 1.611 0.445 5.121 -1.0368 -0.6601 2.2345 4dop C29 506 1.783 0.330 5.188 -0.2747 -0.3000 -0.1695 4dop H54 507 1.737 0.231 5.188 -0.4901 -0.2659 2.7931 4dop H55 508 1.843 0.327 5.279 2.3015 -1.5933 -1.7793 4dop C30 509 1.871 0.340 5.057 -0.3001 -0.1029 -0.4022 4dop H56 510 1.904 0.238 5.039 -0.3357 -0.1128 -0.4029 4dop H57 511 1.963 0.392 5.084 -0.4222 -0.5876 0.9718 4dop C31 512 1.806 0.404 4.933 0.2902 -0.1473 0.5503 4dop H58 513 1.785 0.508 4.956 -0.9097 -0.3305 0.3366 4dop H59 514 1.709 0.353 4.927 -0.3408 1.0394 0.4752 4dop C32 515 1.885 0.405 4.798 0.9503 0.3150 0.4113 4dop H60 516 1.974 0.469 4.803 0.8652 0.4081 0.7040 4dop H61 517 1.821 0.456 4.726 0.2441 0.3244 1.0288 4dop C33 518 1.921 0.260 4.748 0.1888 0.2058 -0.6182 4dop H62 519 1.839 0.192 4.772 0.4107 -0.0475 -0.5822 4dop H63 520 2.011 0.219 4.794 -0.3271 -0.4197 -0.1397 4dop C34 521 1.949 0.260 4.601 -0.2924 0.7127 -0.2372 4dop H64 522 2.042 0.316 4.594 0.8037 -0.4793 3.1383 4dop H65 523 1.876 0.314 4.540 -0.2179 -2.3833 -3.3677 4dop C35 524 1.969 0.118 4.555 0.2525 -0.0903 -0.0272 4dop H66 525 2.059 0.071 4.595 0.1328 -0.0856 0.2513 4dop C36 526 1.894 0.037 4.479 -0.0758 0.1960 0.3216 4dop H67 527 1.934 -0.059 4.446 -0.1238 -0.0409 0.9434 4dop C37 528 1.761 0.075 4.418 -0.5504 0.0078 -0.5012 4dop H68 529 1.719 0.139 4.496 -0.4966 -1.2714 0.6225 4dop H69 530 1.699 -0.015 4.421 -2.0282 1.0112 2.2495 4dop C38 531 1.761 0.129 4.271 -0.5622 -0.3519 -0.2718 4dop H70 532 1.826 0.217 4.261 -0.0920 -0.7014 -0.3254 4dop H71 533 1.661 0.158 4.237 0.7312 3.2472 -1.5297 4dop C39 534 1.807 0.016 4.178 -0.0439 0.1511 0.4160 4dop H72 535 1.739 -0.069 4.188 3.3128 -2.6327 1.4656 4dop H73 536 1.903 -0.024 4.212 -0.6197 0.1822 2.1548 4dop C40 537 1.817 0.058 4.029 0.7733 -0.0791 -0.5176 4dop H74 538 1.724 0.106 3.999 -0.9383 -1.4849 2.0732 4dop H75 539 1.822 -0.029 3.963 0.6207 -1.3009 0.9969 4dop C41 540 1.925 0.163 4.007 0.1768 -0.2762 -0.5004 4dop H76 541 1.992 0.173 4.093 0.4572 -2.0371 -0.4697 4dop H77 542 1.872 0.256 3.985 0.4963 -0.5904 -2.8279 4dop C42 543 2.001 0.147 3.868 0.5360 0.2692 0.0275 4dop H78 544 2.057 0.053 3.872 1.4309 0.8308 1.2391 4dop H79 545 2.085 0.216 3.866 0.2319 0.6402 -0.0426 4dop C43 546 1.904 0.158 3.740 0.3026 0.3278 0.2589 4dop H80 547 1.844 0.249 3.747 0.3189 0.3328 0.3159 4dop H81 548 1.837 0.072 3.732 1.3450 -0.5482 0.7434 4dop C44 549 1.988 0.158 3.610 0.6433 0.0454 -0.0888 4dop H82 550 2.055 0.071 3.607 0.6527 0.0680 -0.5076 4dop H83 551 2.045 0.251 3.602 2.3289 -1.0553 -2.0732 4dop H84 552 1.921 0.142 3.525 0.3896 -3.2178 0.5828 5dop C18 553 2.700 3.940 3.624 0.1832 0.1612 0.0714 5dop H31 554 2.634 3.872 3.570 0.6305 -0.9815 0.9272 5dop H32 555 2.725 4.020 3.554 -0.0767 1.6193 1.5552 5dop H33 556 2.651 3.966 3.719 0.6729 0.3554 0.2785 5dop C17 557 2.824 3.856 3.663 0.3040 -0.4369 0.3715 5dop H29 558 2.785 3.767 3.714 0.6105 -0.7749 0.0292 5dop H30 559 2.865 3.826 3.566 -2.4192 -1.5723 -0.5223 5dop C16 560 2.919 3.947 3.743 0.1433 -0.2139 -0.4203 5dop H27 561 2.949 4.035 3.685 0.8081 0.7896 1.3423 5dop H28 562 2.871 3.974 3.837 1.1023 -3.7930 1.2802 5dop C15 563 3.036 3.866 3.787 0.2773 -0.1554 -0.0032 5dop H25 564 2.989 3.785 3.844 -2.8905 0.9269 -0.8841 5dop H26 565 3.099 3.831 3.705 -2.4797 0.4320 -2.5195 5dop C14 566 3.138 3.935 3.883 0.2804 -0.1346 0.2170 5dop H23 567 3.168 4.031 3.842 1.1275 -0.9418 -1.1245 5dop H24 568 3.099 3.940 3.985 1.2916 -1.7258 0.7310 5dop C13 569 3.272 3.861 3.897 0.1029 0.1415 0.3396 5dop H21 570 3.253 3.757 3.925 0.9521 0.0756 0.6887 5dop H22 571 3.319 3.863 3.798 0.4182 -0.7653 0.4545 5dop C12 572 3.370 3.929 4.003 -0.4393 0.4416 0.1464 5dop H19 573 3.384 4.036 3.991 2.5818 0.5591 3.1232 5dop H20 574 3.333 3.913 4.105 0.5745 -0.7627 0.3626 5dop C11 575 3.505 3.862 3.997 -0.6714 -0.2140 -0.1892 5dop H17 576 3.500 3.759 4.033 -2.1294 0.3322 1.2817 5dop H18 577 3.532 3.862 3.892 -0.8436 -0.4767 -0.2384 5dop C10 578 3.609 3.939 4.082 -0.4160 0.0346 -0.1426 5dop H16 579 3.649 4.026 4.030 0.8340 0.2003 1.0259 5dop C9 580 3.657 3.907 4.206 0.8138 0.3444 -0.3300 5dop H15 581 3.724 3.973 4.260 -0.6496 0.1107 1.9104 5dop C8 582 3.619 3.787 4.296 0.4280 -0.3870 -0.2441 5dop H13 583 3.593 3.703 4.232 -2.8810 1.8314 -2.0947 5dop H14 584 3.701 3.757 4.361 -0.5660 -2.2584 0.1972 5dop C7 585 3.508 3.830 4.392 -0.0372 -0.0267 -0.3443 5dop H11 586 3.426 3.877 4.338 -2.2151 -2.3493 0.7277 5dop H12 587 3.477 3.739 4.445 0.0045 -0.6255 -1.3163 5dop C6 588 3.558 3.931 4.494 -0.3004 -0.2965 -0.1724 5dop H9 589 3.656 3.894 4.524 -0.8011 -0.1225 1.7753 5dop H10 590 3.575 4.032 4.456 -1.3593 1.2450 3.1102 5dop C5 591 3.464 3.925 4.611 0.2311 -1.0498 -0.6626 5dop H7 592 3.374 3.977 4.577 0.6701 2.0151 2.3592 5dop H8 593 3.452 3.820 4.641 1.3108 -0.7445 0.9680 5dop C4 594 3.516 4.021 4.728 -0.2575 -0.4847 -0.3347 5dop H5 595 3.539 4.121 4.689 -3.2855 0.6826 0.5000 5dop H6 596 3.436 4.048 4.798 0.7061 2.6371 -0.2537 5dop C3 597 3.634 3.953 4.795 -0.4221 -0.4135 0.0300 5dop H3 598 3.622 3.848 4.823 1.2406 -0.6173 0.0517 5dop H4 599 3.722 3.966 4.731 1.3179 -0.5090 2.2762 5dop C2 600 3.664 4.009 4.936 0.4296 0.0362 0.1066 5dop H1 601 3.754 3.960 4.972 0.3361 -1.3392 -1.4255 5dop H2 602 3.691 4.114 4.925 0.4395 0.1395 1.0295 5dop C1 603 3.555 4.003 5.046 -0.4543 0.2751 -0.0501 5dop O1 604 3.512 3.897 5.101 0.0572 -0.1460 -0.0482 5dop O7 605 3.515 4.131 5.082 0.0440 -0.4241 -0.4222 5dop C26 606 3.428 4.146 5.199 -0.6495 0.0832 0.1886 5dop H50 607 3.339 4.084 5.207 -1.4756 1.4596 2.6250 5dop H51 608 3.498 4.115 5.277 1.5628 2.9447 -0.4795 5dop C25 609 3.393 4.290 5.199 0.4972 -0.0436 -0.4013 5dop C24 610 3.375 4.352 5.341 -0.4271 -0.2558 -0.7234 5dop O4 611 3.276 4.280 5.423 0.2301 -0.0277 0.0927 5dop P1 612 3.232 4.340 5.566 0.1627 0.1528 -0.3595 5dop O2 613 3.345 4.305 5.659 0.1462 -0.0162 -0.4540 5dop O3 614 3.233 4.486 5.575 -0.4389 -0.7067 0.1917 5dop O5 615 3.091 4.274 5.598 0.7459 0.5677 0.3388 5dop C23 616 2.968 4.342 5.555 -0.2160 0.1419 0.3574 5dop C19 617 2.850 4.258 5.621 -0.2908 -0.5128 0.3798 5dop N1 618 2.825 4.280 5.766 -0.0925 -0.1917 0.0541 5dop C20 619 2.711 4.197 5.812 -0.7106 -0.2189 0.3488 5dop H36 620 2.622 4.223 5.753 -0.7863 -0.2773 0.4370 5dop H37 621 2.703 4.226 5.916 1.2256 0.2601 0.4070 5dop H38 622 2.732 4.090 5.800 0.7271 0.1175 -0.2596 5dop C21 623 2.807 4.427 5.784 -0.3277 -0.3421 0.1805 5dop H39 624 2.739 4.473 5.712 -1.5366 -2.7876 -0.3402 5dop H40 625 2.902 4.479 5.789 0.1093 -1.2081 1.9207 5dop H41 626 2.747 4.436 5.875 -1.0314 1.8041 -0.4439 5dop C22 627 2.946 4.246 5.848 0.0542 0.6001 -0.8681 5dop H42 628 3.022 4.319 5.820 1.2304 0.5550 1.8456 5dop H43 629 2.964 4.142 5.823 0.4250 0.4101 0.1628 5dop H44 630 2.919 4.255 5.954 2.9546 0.0007 0.0191 5dop H34 631 2.761 4.280 5.563 -1.1935 -3.3371 0.5586 5dop H35 632 2.882 4.156 5.597 -1.4664 -1.0436 0.9813 5dop H45 633 2.971 4.447 5.585 1.3301 0.4897 -0.8392 5dop H46 634 2.957 4.336 5.446 -0.1706 0.3624 0.3359 5dop H47 635 3.472 4.354 5.390 -0.8329 1.2090 0.0684 5dop H48 636 3.334 4.453 5.335 1.7228 0.6332 -1.2221 5dop H49 637 3.478 4.342 5.153 0.4935 0.2677 -0.0637 5dop O6 638 3.265 4.296 5.131 0.4036 0.0131 -0.1247 5dop C27 639 3.217 4.410 5.084 0.2372 -0.3345 1.2562 5dop O8 640 3.278 4.518 5.089 0.0507 0.3731 -0.0014 5dop C28 641 3.082 4.397 5.014 -0.4228 -0.0083 -0.3643 5dop H52 642 3.027 4.340 5.088 -0.2878 1.2331 0.7310 5dop H53 643 3.100 4.353 4.915 -0.0334 -0.4306 -0.1087 5dop C29 644 3.009 4.539 4.999 0.0443 0.7639 -0.8972 5dop H54 645 3.062 4.603 4.928 0.2527 0.3641 -1.1086 5dop H55 646 2.990 4.584 5.097 -2.3450 -2.3866 0.2708 5dop C30 647 2.869 4.519 4.941 -0.2949 -0.0498 -0.3467 5dop H56 648 2.820 4.435 4.991 -0.9236 -0.1147 -1.0576 5dop H57 649 2.880 4.489 4.836 0.5751 -0.8867 -0.0286 5dop C31 650 2.791 4.649 4.950 -0.0174 -0.4814 0.2069 5dop H58 651 2.859 4.732 4.929 2.3588 -1.2565 3.8416 5dop H59 652 2.781 4.651 5.059 1.3272 -2.1198 0.4070 5dop C32 653 2.648 4.640 4.888 -0.3314 -0.0463 0.2375 5dop H60 654 2.578 4.578 4.946 -2.2473 0.0148 -1.8704 5dop H61 655 2.650 4.577 4.799 2.4089 -3.3886 2.4171 5dop C33 656 2.597 4.783 4.857 -0.2100 0.0410 -0.5140 5dop H62 657 2.666 4.831 4.788 -0.6121 -0.5322 -1.3297 5dop H63 658 2.590 4.849 4.944 -0.4313 0.7408 -1.0462 5dop C34 659 2.458 4.783 4.786 -0.0112 0.0861 -0.1900 5dop H64 660 2.421 4.885 4.796 1.8299 0.8297 -0.5658 5dop H65 661 2.386 4.716 4.834 -0.8568 0.9868 -0.1833 5dop C35 662 2.469 4.746 4.641 -0.3027 0.3242 -0.1874 5dop H66 663 2.489 4.641 4.623 -1.7830 -0.0894 0.3846 5dop C36 664 2.445 4.817 4.534 0.4852 0.1400 -0.1836 5dop H67 665 2.454 4.777 4.434 0.4588 2.3947 -1.1671 5dop C37 666 2.402 4.963 4.537 -0.1935 -0.0882 0.3412 5dop H68 667 2.484 5.035 4.536 -0.8832 0.7422 -2.1174 5dop H69 668 2.337 4.990 4.621 -0.7704 -0.7217 0.1125 5dop C38 669 2.336 4.982 4.407 0.0792 0.0784 0.1781 5dop H70 670 2.244 4.922 4.409 0.7695 -0.9918 0.4034 5dop H71 671 2.395 4.950 4.322 0.0970 1.2636 -0.2794 5dop C39 672 2.307 5.133 4.383 -0.6794 0.6096 -1.1749 5dop H72 673 2.403 5.183 4.368 0.3392 -1.2770 -1.2751 5dop H73 674 2.265 5.160 4.480 -1.3648 -0.5622 -1.1241 5dop C40 675 2.208 5.161 4.275 -0.1599 -0.8731 -0.3891 5dop H74 676 2.110 5.116 4.291 -1.9010 2.3029 -1.2777 5dop H75 677 2.234 5.128 4.175 0.6754 -0.3405 -0.3569 5dop C41 678 2.191 5.319 4.281 0.1776 0.3908 -0.0682 5dop H76 679 2.180 5.357 4.383 0.4139 -0.7491 0.4070 5dop H77 680 2.096 5.352 4.238 0.9205 0.8297 -1.4377 5dop C42 681 2.307 5.392 4.204 -0.0522 0.2415 0.0510 5dop H78 682 2.401 5.381 4.259 -1.1331 0.7260 2.1090 5dop H79 683 2.287 5.499 4.210 2.3911 0.7014 1.5125 5dop C43 684 2.326 5.340 4.058 -0.2673 0.4864 -0.6096 5dop H80 685 2.230 5.304 4.020 0.3648 -1.8401 -0.1628 5dop H81 686 2.391 5.252 4.057 -3.9096 -2.4397 -0.6175 5dop C44 687 2.385 5.453 3.980 0.4172 0.1619 0.1191 5dop H82 688 2.484 5.492 4.001 1.3733 -1.1587 -1.6596 5dop H83 689 2.307 5.529 3.993 1.2474 0.7668 1.8713 5dop H84 690 2.381 5.421 3.876 -1.5045 0.9942 -0.1080 6dop C18 691 4.304 1.008 3.505 0.6678 0.1503 0.5443 6dop H31 692 4.289 1.070 3.417 -1.7586 0.5214 1.1642 6dop H32 693 4.213 0.953 3.530 -2.2204 3.4342 -1.8342 6dop H33 694 4.380 0.936 3.474 -1.6327 -2.5547 0.7775 6dop C17 695 4.345 1.096 3.622 -0.6247 0.1277 -0.2128 6dop H29 696 4.339 1.033 3.711 1.4343 -2.3140 -1.6778 6dop H30 697 4.450 1.124 3.617 -0.0823 -1.6840 0.2522 6dop C16 698 4.260 1.229 3.635 0.1791 0.8239 0.1622 6dop H27 699 4.309 1.296 3.706 1.3483 0.0570 0.1140 6dop H28 700 4.268 1.284 3.540 1.0288 -0.4334 -0.5236 6dop C15 701 4.120 1.201 3.683 0.2334 0.4071 -0.0440 6dop H25 702 4.068 1.137 3.612 0.2792 -1.5505 1.6161 6dop H26 703 4.116 1.140 3.774 -0.4082 0.7727 0.1820 6dop C14 704 4.032 1.330 3.697 -0.3965 -0.0508 -0.4685 6dop H23 705 4.067 1.399 3.775 -2.6422 1.3880 -0.6315 6dop H24 706 4.025 1.379 3.600 0.5500 1.0707 -0.0095 6dop C13 707 3.884 1.301 3.739 -0.1883 -0.3389 -0.3827 6dop H21 708 3.891 1.222 3.814 -0.2977 -0.1014 -0.1210 6dop H22 709 3.830 1.386 3.782 0.4262 -0.1193 -0.0329 6dop C12 710 3.801 1.255 3.623 -0.2214 0.3512 -0.1313 6dop H19 711 3.785 1.348 3.567 -0.5764 1.2870 1.4708 6dop H20 712 3.856 1.187 3.558 2.1771 2.4384 -0.4261 6dop C11 713 3.660 1.206 3.657 0.8355 -0.7945 0.2183 6dop H17 714 3.595 1.181 3.573 0.0619 -1.8684 1.0862 6dop H18 715 3.672 1.114 3.715 0.0348 -0.6438 0.6365 6dop C10 716 3.577 1.317 3.725 -0.1082 -0.5355 -0.1351 6dop H16 717 3.565 1.407 3.666 -0.9503 -2.8122 -3.7432 6dop C9 718 3.511 1.299 3.838 0.1984 0.0392 -0.0600 6dop H15 719 3.442 1.375 3.874 -1.3567 -1.7406 0.9229 6dop C8 720 3.507 1.170 3.921 0.4376 0.7212 0.4117 6dop H13 721 3.406 1.131 3.933 0.9217 -0.1554 1.7191 6dop H14 722 3.564 1.089 3.874 0.3667 -0.4488 2.2635 6dop C7 723 3.562 1.186 4.060 0.0703 -0.5011 0.0916 6dop H11 724 3.606 1.089 4.085 -1.4025 -1.6785 -1.7192 6dop H12 725 3.642 1.258 4.045 0.7731 -1.4828 -1.0285 6dop C6 726 3.443 1.235 4.145 -0.7420 -0.5644 0.5200 6dop H9 727 3.404 1.333 4.118 0.4717 -0.1768 0.1178 6dop H10 728 3.358 1.167 4.136 -3.1021 2.0525 1.7135 6dop C5 729 3.492 1.245 4.290 -0.6652 -0.2642 0.1788 6dop H7 730 3.533 1.147 4.315 -0.6229 -0.5235 -0.8662 6dop H8 731 3.561 1.327 4.308 0.9732 -1.7815 1.1301 6dop C4 732 3.366 1.284 4.378 0.9410 -0.0233 -0.1054 6dop H5 733 3.348 1.391 4.366 -0.6251 -0.3348 -0.8256 6dop H6 734 3.278 1.229 4.344 1.5805 -0.7184 -0.6840 6dop C3 735 3.394 1.245 4.523 0.6398 0.5329 -0.2909 6dop H3 736 3.416 1.139 4.541 0.8571 0.5504 -0.4499 6dop H4 737 3.487 1.295 4.549 0.6557 -0.3582 1.5025 6dop C2 738 3.273 1.274 4.612 0.0783 -0.3686 -0.2291 6dop H1 739 3.257 1.380 4.632 -1.1209 -0.5808 -0.0162 6dop H2 740 3.180 1.244 4.563 -0.8929 0.5479 1.0138 6dop C1 741 3.267 1.201 4.742 -0.7023 0.2408 -1.3001 6dop O1 742 3.342 1.112 4.771 0.1162 -0.5358 0.0918 6dop O7 743 3.165 1.242 4.819 0.2544 -0.0654 -0.1266 6dop C26 744 3.143 1.192 4.950 -0.2182 0.1002 -0.7749 6dop H50 745 3.036 1.200 4.973 -0.5753 -1.6784 -1.6382 6dop H51 746 3.163 1.086 4.963 -0.1351 0.2929 0.8876 6dop C25 747 3.233 1.266 5.049 0.1576 0.3108 0.1991 6dop C24 748 3.261 1.190 5.183 0.5316 -0.6923 -0.1855 6dop O4 749 3.374 1.256 5.247 -0.2756 -0.1251 0.3061 6dop P1 750 3.434 1.188 5.380 -0.1993 0.0681 0.2489 6dop O2 751 3.464 1.266 5.500 1.0338 -0.6910 -1.1070 6dop O3 752 3.333 1.108 5.440 0.3493 0.4260 -1.0018 6dop O5 753 3.554 1.095 5.336 -0.2421 -0.3618 0.0837 6dop C23 754 3.545 0.954 5.336 -0.0786 0.2292 0.1447 6dop C19 755 3.682 0.893 5.357 0.2328 0.3922 1.3802 6dop N1 756 3.717 0.862 5.501 -0.2779 0.4374 -0.0839 6dop C20 757 3.863 0.836 5.491 0.6813 -0.1228 -0.8848 6dop H36 758 3.871 0.737 5.446 -0.4302 -1.1309 1.0362 6dop H37 759 3.900 0.821 5.592 -1.4279 0.1509 -0.0143 6dop H38 760 3.909 0.923 5.442 -2.6388 3.2256 1.3945 6dop C21 761 3.663 0.736 5.555 -1.0302 0.2660 0.1965 6dop H39 762 3.722 0.690 5.635 0.2611 -0.6587 -1.2467 6dop H40 763 3.660 0.671 5.468 -0.4591 1.9857 -1.1501 6dop H41 764 3.560 0.752 5.588 -1.0546 -0.4709 0.5138 6dop C22 765 3.693 0.974 5.599 -0.6863 0.1822 0.1774 6dop H42 766 3.751 1.061 5.569 -1.5136 1.0312 1.0245 6dop H43 767 3.723 0.941 5.699 0.2695 -1.7000 -0.6554 6dop H44 768 3.586 0.992 5.590 -0.7079 -0.9801 -3.6333 6dop H34 769 3.693 0.801 5.300 1.9479 1.1181 0.4816 6dop H35 770 3.754 0.964 5.316 0.1886 -0.5337 -0.3772 6dop H45 771 3.479 0.920 5.416 -0.3507 -1.7966 -0.8574 6dop H46 772 3.498 0.902 5.253 1.3191 -1.5406 0.3917 6dop H47 773 3.176 1.191 5.252 -0.1416 0.9615 -0.9930 6dop H48 774 3.297 1.091 5.152 1.8911 0.5277 -2.7926 6dop H49 775 3.335 1.273 5.010 -0.1531 1.1316 -0.4959 6dop O6 776 3.189 1.396 5.078 0.4832 0.4646 0.5112 6dop C27 777 3.240 1.494 5.005 0.2102 0.2432 0.3989 6dop O8 778 3.344 1.484 4.942 0.0813 -0.4580 0.6628 6dop C28 779 3.150 1.618 5.020 0.7509 -0.2525 0.3445 6dop H52 780 3.212 1.706 5.041 1.1733 -0.6113 0.6082 6dop H53 781 3.082 1.597 5.102 1.0639 0.3269 0.7637 6dop C29 782 3.061 1.646 4.899 -0.3835 0.2639 -0.2410 6dop H54 783 2.979 1.710 4.934 -0.5425 0.3852 -0.8097 6dop H55 784 3.018 1.552 4.864 -3.1850 2.0186 -1.9648 6dop C30 785 3.147 1.711 4.792 -0.6802 0.2880 0.1385 6dop H56 786 3.220 1.640 4.753 -2.4587 -0.9690 -1.0123 6dop H57 787 3.199 1.792 4.844 2.6641 -2.3076 1.2424 6dop C31 788 3.064 1.770 4.675 -0.2470 -0.4967 -0.0439 6dop H58 789 3.117 1.854 4.630 -0.5833 -0.0446 0.3901 6dop H59 790 2.971 1.815 4.712 0.0068 -1.1266 1.4417 6dop C32 791 3.032 1.660 4.572 0.1162 -0.0120 -0.2711 6dop H60 792 2.976 1.579 4.621 0.7284 -0.5514 -0.4454 6dop H61 793 3.128 1.619 4.538 0.9249 1.9566 -0.4647 6dop C33 794 2.956 1.725 4.454 0.3705 0.4205 1.1621 6dop H62 795 3.004 1.814 4.412 0.4393 -0.0913 0.1478 6dop H63 796 2.858 1.759 4.487 0.2663 3.1433 -1.5178 6dop C34 797 2.936 1.623 4.339 0.2401 0.0664 0.2966 6dop H64 798 2.881 1.672 4.259 -0.9537 0.1215 1.1191 6dop H65 799 2.878 1.535 4.369 0.0404 1.1185 3.4285 6dop C35 800 3.075 1.568 4.297 0.4067 0.3582 1.2648 6dop H66 801 3.119 1.489 4.357 1.9571 -0.0678 -0.3405 6dop C36 802 3.155 1.625 4.206 1.1935 0.2389 0.0503 6dop H67 803 3.262 1.606 4.200 2.0313 3.3582 2.5926 6dop C37 804 3.118 1.750 4.120 0.2038 0.6145 0.8018 6dop H68 805 3.211 1.806 4.108 1.2985 -1.4638 -0.9458 6dop H69 806 3.050 1.822 4.166 0.4866 1.1410 0.4060 6dop C38 807 3.063 1.720 3.972 -0.5627 -0.3445 -0.3902 6dop H70 808 3.122 1.638 3.931 -0.3030 0.2595 -1.2646 6dop H71 809 3.070 1.809 3.909 -1.0710 0.4402 0.6272 6dop C39 810 2.919 1.673 3.982 -0.1754 -0.3534 0.0929 6dop H72 811 2.855 1.749 4.029 -1.8808 -1.7000 0.0415 6dop H73 812 2.920 1.590 4.053 -4.4802 -0.7482 -0.0505 6dop C40 813 2.847 1.623 3.850 0.8663 0.0744 -0.0638 6dop H74 814 2.751 1.576 3.873 -0.1252 1.0654 -1.9257 6dop H75 815 2.909 1.554 3.793 0.2865 -2.3565 2.0665 6dop C41 816 2.813 1.743 3.756 -0.3401 0.1615 0.1870 6dop H76 817 2.901 1.779 3.701 -0.3051 -1.7850 -1.1102 6dop H77 818 2.779 1.828 3.816 0.2542 -0.6575 1.7370 6dop C42 819 2.707 1.704 3.655 -0.0409 -0.4261 0.7935 6dop H78 820 2.612 1.689 3.706 0.3629 2.2460 2.5384 6dop H79 821 2.747 1.614 3.606 2.5713 0.9770 0.1481 6dop C43 822 2.689 1.818 3.544 0.5212 0.6600 0.6618 6dop H80 823 2.786 1.838 3.498 -0.4200 0.0755 -1.6909 6dop H81 824 2.659 1.906 3.601 -1.8058 -0.0942 0.7273 6dop C44 825 2.586 1.781 3.437 0.4942 0.5120 0.0440 6dop H82 826 2.496 1.733 3.477 1.3652 0.8226 2.5240 6dop H83 827 2.631 1.707 3.370 4.7584 -0.1963 3.2629 6dop H84 828 2.543 1.868 3.387 -1.3580 -0.2216 0.2801 7dop C18 829 3.884 0.235 3.401 0.1196 -0.9126 0.1380 7dop H31 830 3.783 0.222 3.442 -0.4495 2.9113 0.2993 7dop H32 831 3.907 0.187 3.306 -0.9547 0.9476 -1.1287 7dop H33 832 3.898 0.343 3.390 0.8268 -1.0807 -0.6354 7dop C17 833 3.987 0.200 3.510 -0.3422 -0.0643 0.4570 7dop H29 834 3.983 0.091 3.500 -0.2685 0.1243 -2.4289 7dop H30 835 4.086 0.246 3.498 -2.1389 4.2850 0.2995 7dop C16 836 3.931 0.237 3.646 0.2464 -0.9265 0.3592 7dop H27 837 3.901 0.342 3.641 3.0723 -0.0920 -1.2295 7dop H28 838 3.850 0.167 3.669 0.8423 -1.6806 0.2176 7dop C15 839 4.029 0.223 3.763 0.0887 -0.0827 0.6527 7dop H25 840 4.099 0.141 3.749 -0.8600 -1.0331 1.2776 7dop H26 841 4.084 0.317 3.769 -2.9938 1.9712 -0.8026 7dop C14 842 3.953 0.203 3.893 -0.0590 -0.2566 -0.3552 7dop H23 843 3.876 0.281 3.901 0.2975 -0.0011 0.6552 7dop H24 844 3.895 0.111 3.899 0.5611 -0.5964 0.4938 7dop C13 845 4.037 0.190 4.020 -0.5162 -0.1857 -0.0343 7dop H21 846 4.083 0.091 4.027 2.3282 0.8921 -1.7083 7dop H22 847 4.121 0.260 4.016 0.1042 -0.8314 1.2071 7dop C12 848 3.968 0.204 4.157 -0.6102 -0.1451 0.5641 7dop H19 849 3.938 0.309 4.157 1.6838 0.5668 1.3037 7dop H20 850 3.885 0.138 4.182 0.8972 -2.1904 0.4332 7dop C11 851 4.068 0.192 4.272 -0.1173 -1.1184 0.1280 7dop H17 852 4.103 0.089 4.277 1.8542 -0.4886 0.3281 7dop H18 853 4.158 0.251 4.255 -1.9841 1.3616 -1.9648 7dop C10 854 4.010 0.228 4.409 0.5500 0.0135 -0.0079 7dop H16 855 4.030 0.150 4.482 0.4199 0.5217 0.5836 7dop C9 856 3.940 0.334 4.448 0.1330 -0.1863 0.9179 7dop H15 857 3.904 0.412 4.382 1.2922 0.2332 0.7558 7dop C8 858 3.884 0.355 4.590 0.2748 0.0168 -0.7024 7dop H13 859 3.775 0.346 4.587 -0.0343 0.4244 3.6268 7dop H14 860 3.916 0.276 4.657 1.3909 0.2357 -0.9630 7dop C7 861 3.911 0.488 4.663 0.1512 0.5525 -0.2904 7dop H11 862 3.870 0.575 4.611 -0.1490 -0.1021 -1.1787 7dop H12 863 3.865 0.481 4.761 1.0532 -1.0421 0.0591 7dop C6 864 4.065 0.512 4.676 0.7339 -0.4264 -0.0236 7dop H9 865 4.111 0.416 4.700 -0.1016 -1.7165 -3.1383 7dop H10 866 4.101 0.549 4.579 -0.3264 -1.9521 -1.0424 7dop C5 867 4.096 0.623 4.776 -0.4096 0.4761 -0.9224 7dop H7 868 4.028 0.708 4.772 0.8733 1.5990 0.2320 7dop H8 869 4.065 0.583 4.872 -1.3506 0.4917 -1.2085 7dop C4 870 4.241 0.680 4.760 -0.2778 -0.4915 -0.4089 7dop H5 871 4.264 0.703 4.656 -0.0091 0.9476 -0.0539 7dop H6 872 4.237 0.777 4.810 0.1984 0.8980 -2.8832 7dop C3 873 4.363 0.591 4.813 0.2041 0.7753 -0.0556 7dop H3 874 4.367 0.506 4.744 -0.4027 1.4138 -0.9112 7dop H4 875 4.460 0.640 4.800 1.0087 -0.9959 -1.1489 7dop C2 876 4.344 0.542 4.967 -0.0603 0.4591 -0.1652 7dop H1 877 4.245 0.496 4.977 -0.7942 2.2819 1.5297 7dop H2 878 4.423 0.469 4.987 1.2395 2.2606 1.7450 7dop C1 879 4.355 0.659 5.066 -0.2093 0.5773 -0.2894 7dop O1 880 4.266 0.745 5.080 0.3233 0.6297 -0.4795 7dop O7 881 4.473 0.656 5.129 0.3414 -0.1245 0.1092 7dop C26 882 4.496 0.739 5.249 -0.2742 0.0857 -0.0296 7dop H50 883 4.488 0.846 5.227 -2.0053 0.0283 0.1886 7dop H51 884 4.431 0.709 5.332 1.9987 -1.1965 1.3826 7dop C25 885 4.644 0.704 5.296 -0.5031 0.1000 0.0951 7dop C24 886 4.691 0.803 5.406 -0.7901 -1.3662 -0.8452 7dop O4 887 4.583 0.826 5.501 -0.2148 -0.4038 0.3185 7dop P1 888 4.560 0.728 5.626 -0.2873 -0.0951 0.1202 7dop O2 889 4.548 0.586 5.575 -0.0334 -0.4807 -0.0675 7dop O3 890 4.666 0.734 5.729 -0.4745 -0.4788 0.6165 7dop O5 891 4.423 0.786 5.687 -0.1054 0.4758 0.4587 7dop C23 892 4.436 0.910 5.749 -0.3974 0.2786 0.5119 7dop C19 893 4.323 0.935 5.848 -0.1023 0.0584 0.2406 7dop N1 894 4.309 0.825 5.945 0.1612 0.9308 0.4425 7dop C20 895 4.436 0.786 6.015 -0.1006 0.3166 -0.1607 7dop H36 896 4.418 0.711 6.093 1.1046 -0.9311 -1.0319 7dop H37 897 4.483 0.874 6.060 2.4180 -1.1855 0.3889 7dop H38 898 4.504 0.741 5.943 -0.0885 -0.3789 0.2708 7dop C21 899 4.233 0.710 5.888 0.2470 0.7883 0.1075 7dop H39 900 4.308 0.664 5.822 0.2999 -2.5443 2.2311 7dop H40 901 4.139 0.736 5.839 -0.8512 -4.3341 -1.1451 7dop H41 902 4.207 0.630 5.958 0.8779 -0.8407 -1.4188 7dop C22 903 4.219 0.883 6.054 -0.6025 0.2935 -0.1931 7dop H42 904 4.127 0.920 6.010 -0.3545 1.4160 0.1996 7dop H43 905 4.277 0.964 6.099 -1.5681 0.6497 0.4449 7dop H44 906 4.200 0.812 6.135 0.4172 0.6147 0.3533 7dop H34 907 4.339 1.033 5.894 1.9982 0.1658 -0.6197 7dop H35 908 4.228 0.942 5.795 0.9298 1.5227 -1.5206 7dop H45 909 4.533 0.901 5.798 1.7855 -1.8559 -3.6976 7dop H46 910 4.442 0.991 5.676 1.3115 0.5543 0.9003 7dop H47 911 4.775 0.764 5.464 -0.5462 -0.1353 -0.3362 7dop H48 912 4.707 0.903 5.365 -1.7793 -2.2347 -3.5396 7dop H49 913 4.650 0.604 5.339 0.3340 0.0084 -0.2162 7dop O6 914 4.731 0.707 5.180 -0.0865 0.0350 0.0508 7dop C27 915 4.756 0.812 5.110 -0.2451 0.2657 -0.2999 7dop O8 916 4.701 0.916 5.129 -0.1843 -0.5924 -0.8006 7dop C28 917 4.866 0.789 5.009 -0.3250 -0.5193 -0.1068 7dop H52 918 4.862 0.683 4.984 -1.3597 -0.3962 -0.5147 7dop H53 919 4.959 0.813 5.061 -0.6165 -0.3613 0.3467 7dop C29 920 4.840 0.863 4.873 -0.1326 -0.6742 0.6013 7dop H54 921 4.934 0.886 4.823 -0.6714 -1.4429 -0.8397 7dop H55 922 4.790 0.957 4.900 -2.2306 -0.8441 -2.2388 7dop C30 923 4.749 0.785 4.781 0.3715 0.4269 -0.4816 7dop H56 924 4.678 0.732 4.844 1.3406 1.1253 1.2536 7dop H57 925 4.810 0.706 4.736 0.7045 -0.6573 1.7724 7dop C31 926 4.684 0.869 4.663 0.1087 -0.3752 -0.0231 7dop H58 927 4.613 0.936 4.712 -0.1543 -0.1286 -0.7155 7dop H59 928 4.625 0.813 4.590 -1.1370 0.6361 0.1752 7dop C32 929 4.794 0.953 4.592 0.8428 -0.7719 0.6707 7dop H60 930 4.874 0.887 4.560 0.4447 -1.2586 0.6607 7dop H61 931 4.836 1.025 4.662 -1.6530 1.1781 0.3347 7dop C33 932 4.739 1.032 4.469 0.5991 0.2517 0.5329 7dop H62 933 4.683 1.121 4.499 0.0093 0.4182 -1.0059 7dop H63 934 4.666 0.966 4.422 -0.9117 -0.0939 3.1736 7dop C34 935 4.844 1.066 4.356 0.2775 -0.2222 -0.4547 7dop H64 936 4.812 1.102 4.258 1.7707 1.5374 -0.3676 7dop H65 937 4.898 0.972 4.344 2.2540 0.6000 1.3108 7dop C35 938 4.949 1.169 4.405 0.7308 0.3041 0.0999 7dop H66 939 5.029 1.133 4.469 2.4347 2.8739 -0.4354 7dop C36 940 4.955 1.298 4.373 0.3614 -0.1281 0.0975 7dop H67 941 5.028 1.367 4.416 1.7197 0.0048 -2.2299 7dop C37 942 4.862 1.364 4.273 -0.3490 0.4402 -0.4990 7dop H68 943 4.855 1.472 4.291 -1.6308 0.1495 0.9289 7dop H69 944 4.760 1.328 4.287 -0.3722 1.3047 2.0556 7dop C38 945 4.900 1.331 4.123 0.4983 0.6641 -0.5319 7dop H70 946 4.824 1.361 4.049 0.3533 -1.4223 -1.2836 7dop H71 947 4.911 1.223 4.116 1.8756 0.6501 1.3058 7dop C39 948 5.040 1.375 4.085 0.2322 -0.1777 -0.0479 7dop H72 949 5.066 1.338 3.986 -0.5488 2.1520 -1.1799 7dop H73 950 5.119 1.344 4.154 1.0846 -1.3063 -1.4589 7dop C40 951 5.055 1.531 4.072 0.1385 0.1654 0.2263 7dop H74 952 5.080 1.563 4.174 -3.0169 0.3844 1.0507 7dop H75 953 4.966 1.578 4.029 -0.0913 0.0669 0.5848 7dop C41 954 5.163 1.574 3.983 -1.0273 -0.6321 0.4789 7dop H76 955 5.159 1.544 3.878 -1.4215 -0.8874 0.5615 7dop H77 956 5.257 1.532 4.018 0.0949 1.8259 0.6251 7dop C42 957 5.189 1.724 3.986 -0.1862 -0.4031 -0.0077 7dop H78 958 5.192 1.762 4.088 -4.7805 -0.6493 0.4385 7dop H79 959 5.111 1.778 3.932 0.8199 0.0075 -1.1061 7dop C43 960 5.323 1.751 3.912 0.0784 0.3631 -0.4619 7dop H80 961 5.303 1.738 3.806 1.1163 1.3693 -0.7986 7dop H81 962 5.396 1.680 3.952 -0.6287 0.2715 0.7271 7dop C44 963 5.372 1.891 3.946 -0.5388 -0.7186 0.0271 7dop H82 964 5.470 1.925 3.911 1.1232 -1.9815 3.0246 7dop H83 965 5.374 1.898 4.055 0.7000 0.7249 -0.0513 7dop H84 966 5.311 1.968 3.899 1.3902 0.0492 -1.3746 8dop C18 967 0.863 1.228 3.668 -0.2016 0.4542 -0.7993 8dop H31 968 0.893 1.332 3.679 2.4472 -0.3264 0.1566 8dop H32 969 0.892 1.192 3.569 0.2650 0.8796 -0.8208 8dop H33 970 0.922 1.178 3.745 1.5491 0.6778 -1.9610 8dop C17 971 0.714 1.204 3.695 -0.3937 -0.0659 -0.0440 8dop H29 972 0.657 1.242 3.609 -0.6609 2.0161 0.9875 8dop H30 973 0.697 1.098 3.710 2.3381 -0.5738 -0.0408 8dop C16 974 0.675 1.288 3.823 0.3875 -0.5732 0.4014 8dop H27 975 0.737 1.269 3.910 -0.1448 -0.8650 0.7265 8dop H28 976 0.695 1.391 3.792 -0.2756 -0.2763 0.9375 8dop C15 977 0.523 1.272 3.859 0.7231 -0.0268 -0.2457 8dop H25 978 0.498 1.347 3.935 0.5777 0.5287 -0.8357 8dop H26 979 0.459 1.282 3.771 -0.1104 0.6520 0.4110 8dop C14 980 0.493 1.126 3.920 -0.2345 0.1489 0.1832 8dop H23 981 0.488 1.055 3.838 1.5112 -0.6325 0.7181 8dop H24 982 0.577 1.094 3.983 -1.4685 -1.1246 1.2722 8dop C13 983 0.366 1.124 4.008 -0.1427 0.4002 -0.8507 8dop H21 984 0.390 1.174 4.102 0.1388 0.2788 -0.8526 8dop H22 985 0.286 1.174 3.954 -0.8064 -2.0501 -2.2925 8dop C12 986 0.326 0.977 4.055 0.9937 -0.5297 -0.7758 8dop H19 987 0.299 0.912 3.972 -2.2116 -0.8955 0.3872 8dop H20 988 0.409 0.927 4.104 -1.0689 -1.5475 1.9853 8dop C11 989 0.192 0.989 4.140 0.3953 0.9901 -0.5746 8dop H17 990 0.207 1.041 4.235 0.7159 -0.1653 0.0319 8dop H18 991 0.120 1.054 4.089 0.4143 2.8898 1.6463 8dop C10 992 0.134 0.842 4.161 0.2801 -0.3060 -0.1454 8dop H16 993 0.063 0.812 4.084 -0.1832 3.1360 -1.2407 8dop C9 994 0.185 0.764 4.261 -0.8910 0.0825 0.2522 8dop H15 995 0.130 0.672 4.276 -2.8569 0.6272 -2.6994 8dop C8 996 0.265 0.804 4.380 -0.2486 -0.2696 -0.1738 8dop H13 997 0.367 0.814 4.340 -1.2186 -1.5988 -3.2971 8dop H14 998 0.237 0.905 4.409 1.8475 0.8701 -1.8220 8dop C7 999 0.274 0.710 4.501 -0.6306 0.2991 0.1628 8dop H11 1000 0.284 0.609 4.461 0.2940 -0.2111 1.6167 8dop H12 1001 0.365 0.737 4.555 0.0663 1.3859 -1.4813 8dop C6 1002 0.147 0.710 4.590 -0.5571 -0.2859 -0.2611 8dop H9 1003 0.130 0.814 4.618 1.4755 0.0334 -0.0265 8dop H10 1004 0.058 0.662 4.550 -0.2144 -0.4576 -0.8390 8dop C5 1005 0.183 0.642 4.718 0.0196 -0.5807 -0.0122 8dop H7 1006 0.279 0.671 4.761 0.4525 -2.6157 0.4899 8dop H8 1007 0.119 0.679 4.799 -2.0729 -0.6084 -1.5707 8dop C4 1008 0.185 0.490 4.709 -0.3641 0.0918 -0.6728 8dop H5 1009 0.098 0.446 4.660 -0.0965 -1.2909 0.0613 8dop H6 1010 0.273 0.454 4.656 0.2299 -0.9186 0.9325 8dop C3 1011 0.186 0.437 4.865 -0.2477 -0.5085 -0.5486 8dop H3 1012 0.273 0.480 4.915 1.5375 -3.3252 -1.0088 8dop H4 1013 0.093 0.469 4.911 1.6450 0.7823 2.6932 8dop C2 1014 0.194 0.281 4.868 -0.0951 -0.6060 0.0250 8dop H1 1015 0.111 0.245 4.806 0.5259 1.2884 -2.0559 8dop H2 1016 0.283 0.244 4.817 0.5187 -1.1944 1.4718 8dop C1 1017 0.198 0.228 5.008 0.4179 -0.0355 0.7298 8dop O1 1018 0.293 0.242 5.087 -0.2351 -0.0959 -0.1512 8dop O7 1019 0.082 0.149 5.038 0.8248 -0.3338 -0.1280 8dop C26 1020 0.073 0.098 5.178 0.2534 0.0331 0.0980 8dop H50 1021 -0.012 0.029 5.179 0.5326 -0.3199 1.5204 8dop H51 1022 0.162 0.042 5.210 -0.9613 -1.1103 1.6785 8dop C25 1023 0.043 0.203 5.285 -0.5763 0.3238 0.6607 8dop C24 1024 0.037 0.137 5.425 0.1221 -0.4776 0.0572 8dop O4 1025 0.014 0.242 5.521 -0.6953 0.1396 0.4246 8dop P1 1026 -0.060 0.190 5.648 -0.4362 0.2412 -0.0522 8dop O2 1027 -0.060 0.279 5.765 -0.3909 -1.1965 -0.1433 8dop O3 1028 -0.202 0.171 5.627 -0.3447 -0.2858 -0.3009 8dop O5 1029 0.030 0.068 5.700 1.1173 0.2488 0.1218 8dop C23 1030 -0.044 -0.047 5.753 0.0388 0.0482 0.0226 8dop C19 1031 0.046 -0.107 5.857 0.0972 -0.1990 -0.1543 8dop N1 1032 0.175 -0.183 5.813 0.1714 0.2995 1.0188 8dop C20 1033 0.148 -0.283 5.702 0.8484 0.7607 -0.5147 8dop H36 1034 0.065 -0.349 5.732 2.8463 -1.5051 0.3707 8dop H37 1035 0.236 -0.348 5.701 1.9643 2.1993 0.3977 8dop H38 1036 0.133 -0.227 5.610 0.1837 -0.0561 -0.9332 8dop C21 1037 0.230 -0.249 5.933 -0.0154 0.2374 0.0932 8dop H39 1038 0.312 -0.311 5.897 -0.2470 0.8671 -1.6413 8dop H40 1039 0.161 -0.302 5.998 0.1078 0.1029 0.1147 8dop H41 1040 0.272 -0.166 5.990 -0.7373 0.0307 0.9398 8dop C22 1041 0.273 -0.092 5.757 -0.3136 -0.0451 0.1245 8dop H42 1042 0.348 -0.152 5.705 -0.2127 -2.3332 2.6724 8dop H43 1043 0.311 -0.038 5.844 0.8073 -0.6368 0.0200 8dop H44 1044 0.228 -0.007 5.705 -1.9950 -0.6644 0.4916 8dop H34 1045 0.076 -0.022 5.919 1.1848 0.5411 -1.6563 8dop H35 1046 -0.008 -0.171 5.928 1.8569 -0.7458 0.7420 8dop H45 1047 -0.136 -0.016 5.803 -0.9118 -2.0061 -0.3779 8dop H46 1048 -0.066 -0.114 5.670 -2.1672 0.9718 -0.2055 8dop H47 1049 -0.051 0.071 5.421 0.6966 -1.5341 2.5938 8dop H48 1050 0.128 0.085 5.454 -0.0495 -0.5051 0.5639 8dop H49 1051 0.121 0.280 5.282 1.0561 -1.3103 -0.9274 8dop O6 1052 -0.097 0.241 5.253 -0.2332 0.2500 -0.3695 8dop C27 1053 -0.106 0.350 5.169 -0.8733 0.7270 -0.1171 8dop O8 1054 -0.011 0.417 5.141 0.8345 -0.0179 0.5548 8dop C28 1055 -0.236 0.363 5.094 0.3389 -0.1975 0.3018 8dop H52 1056 -0.252 0.470 5.105 -0.0923 -0.3511 1.3435 8dop H53 1057 -0.321 0.322 5.149 -1.4052 0.7354 -1.5845 8dop C29 1058 -0.234 0.303 4.953 -0.7585 0.3108 0.3257 8dop H54 1059 -0.327 0.249 4.936 -1.1666 1.5315 -1.6556 8dop H55 1060 -0.150 0.234 4.945 0.1238 1.2150 1.4727 8dop C30 1061 -0.216 0.410 4.843 0.2764 0.2719 0.3479 8dop H56 1062 -0.113 0.447 4.841 0.5946 -0.5756 0.3693 8dop H57 1063 -0.286 0.490 4.866 0.4107 0.5682 -0.2723 8dop C31 1064 -0.251 0.359 4.700 0.1282 0.6132 -0.1130 8dop H58 1065 -0.354 0.322 4.703 0.5712 -0.8608 -1.4272 8dop H59 1066 -0.199 0.269 4.665 0.4934 -0.0857 2.0757 8dop C32 1067 -0.227 0.469 4.590 0.0784 0.5766 -0.9422 8dop H60 1068 -0.122 0.499 4.593 -0.2710 2.1635 -2.6433 8dop H61 1069 -0.284 0.555 4.625 -1.8718 -1.0051 -0.0229 8dop C33 1070 -0.282 0.419 4.457 0.1215 -0.3753 -0.1085 8dop H62 1071 -0.389 0.405 4.474 0.6529 -2.1447 2.2798 8dop H63 1072 -0.236 0.322 4.439 -0.4572 -1.2668 2.7311 8dop C34 1073 -0.250 0.512 4.345 0.1305 -0.1173 0.6418 8dop H64 1074 -0.237 0.455 4.253 -0.0646 0.4394 0.2615 8dop H65 1075 -0.152 0.559 4.363 0.7095 -1.2808 0.6132 8dop C35 1076 -0.347 0.628 4.326 -0.2154 0.0155 0.0818 8dop H66 1077 -0.309 0.724 4.361 1.1411 -0.5465 0.2313 8dop C36 1078 -0.456 0.632 4.247 -0.4731 0.3389 0.6526 8dop H67 1079 -0.510 0.722 4.218 -2.1371 -1.0567 -0.8276 8dop C37 1080 -0.513 0.501 4.187 0.2457 -0.3859 0.2193 8dop H68 1081 -0.618 0.494 4.213 0.6617 -1.5426 1.6637 8dop H69 1082 -0.473 0.405 4.221 1.3399 0.0550 0.2301 8dop C38 1083 -0.502 0.503 4.023 -0.3595 0.0376 0.2918 8dop H70 1084 -0.506 0.400 3.988 3.1295 -0.0311 -0.2682 8dop H71 1085 -0.406 0.545 3.993 0.0534 -0.7790 0.4718 8dop C39 1086 -0.623 0.578 3.950 -0.3520 0.1976 0.8367 8dop H72 1087 -0.615 0.685 3.971 -1.4243 1.0033 -2.3443 8dop H73 1088 -0.721 0.542 3.984 -1.5249 1.9622 -0.5138 8dop C40 1089 -0.615 0.550 3.794 0.2248 0.0890 -0.9546 8dop H74 1090 -0.650 0.447 3.781 -0.3155 -0.1066 1.5924 8dop H75 1091 -0.512 0.559 3.759 1.3543 2.1169 2.4893 8dop C41 1092 -0.711 0.636 3.706 0.3071 0.0667 0.0640 8dop H76 1093 -0.657 0.647 3.612 -0.8938 3.0692 -0.3906 8dop H77 1094 -0.707 0.738 3.744 -0.5275 -0.6087 2.0725 8dop C42 1095 -0.861 0.596 3.683 -0.1363 -0.1440 -0.6448 8dop H78 1096 -0.920 0.568 3.770 -0.3614 -0.4028 -0.8764 8dop H79 1097 -0.868 0.509 3.618 0.5016 -2.0306 1.6963 8dop C43 1098 -0.928 0.716 3.603 -0.1039 0.6547 -0.2096 8dop H80 1099 -1.023 0.668 3.578 1.6441 -3.7859 0.6934 8dop H81 1100 -0.881 0.752 3.512 -2.2762 -0.3417 -1.8141 8dop C44 1101 -0.952 0.845 3.689 0.1501 0.3317 -0.2744 8dop H82 1102 -1.003 0.812 3.780 3.0095 -1.8361 0.6574 8dop H83 1103 -1.024 0.912 3.641 -0.1189 -0.8141 -1.5075 8dop H84 1104 -0.867 0.894 3.736 -0.9739 -2.3445 5.3372 9dop C18 1105 2.269 1.054 3.768 0.3375 -0.5081 0.9265 9dop H31 1106 2.292 1.030 3.664 -3.3510 -0.6326 0.0203 9dop H32 1107 2.307 1.155 3.784 -0.0898 -0.1214 -0.3808 9dop H33 1108 2.160 1.063 3.770 0.2509 -0.5982 -1.3468 9dop C17 1109 2.324 0.953 3.868 -0.5800 -0.1431 -0.5596 9dop H29 1110 2.289 0.850 3.855 0.0538 -0.8072 2.2514 9dop H30 1111 2.434 0.950 3.867 -0.5029 0.2604 1.4167 9dop C16 1112 2.279 0.990 4.008 -0.3880 0.1162 0.9212 9dop H27 1113 2.308 1.093 4.025 0.5331 0.4676 -2.1310 9dop H28 1114 2.170 0.998 4.015 -0.7383 -2.5548 0.0029 9dop C15 1115 2.330 0.890 4.113 -0.5182 0.2111 0.0122 9dop H25 1116 2.309 0.785 4.091 -1.6786 -0.1529 2.5408 9dop H26 1117 2.439 0.879 4.115 -0.5395 0.0997 0.4427 9dop C14 1118 2.270 0.919 4.245 -0.5603 0.4168 0.1109 9dop H23 1119 2.335 0.874 4.322 -0.1152 0.6917 -0.0989 9dop H24 1120 2.260 1.025 4.268 1.5457 0.5128 0.8373 9dop C13 1121 2.124 0.866 4.246 -0.1960 0.8657 0.1652 9dop H21 1122 2.071 0.879 4.152 2.1743 0.3936 -1.3077 9dop H22 1123 2.117 0.757 4.250 1.4266 0.2775 -5.4746 9dop C12 1124 2.065 0.925 4.376 -0.2116 -0.6762 -0.1295 9dop H19 1125 2.127 0.896 4.461 -2.7100 0.3497 2.1768 9dop H20 1126 2.067 1.034 4.378 2.1609 -0.6627 -0.2072 9dop C11 1127 1.921 0.879 4.413 0.5139 0.2998 0.5903 9dop H17 1128 1.841 0.923 4.354 -0.4005 0.8050 2.1572 9dop H18 1129 1.900 0.773 4.398 0.7290 0.4039 -0.5941 9dop C10 1130 1.890 0.915 4.558 -0.0858 0.8361 0.1185 9dop H16 1131 1.879 1.021 4.581 0.9873 0.7374 1.1873 9dop C9 1132 1.898 0.829 4.663 0.4543 0.0101 0.1280 9dop H15 1133 1.929 0.727 4.638 0.9557 0.1746 0.0758 9dop C8 1134 1.869 0.872 4.805 -0.5589 0.0190 -0.3159 9dop H13 1135 1.802 0.958 4.803 0.2218 0.6638 0.5040 9dop H14 1136 1.820 0.794 4.864 0.1954 1.4573 2.3816 9dop C7 1137 2.008 0.922 4.868 0.1664 -0.1384 0.0882 9dop H11 1138 2.029 1.016 4.815 -1.8332 1.0279 1.2364 9dop H12 1139 1.984 0.953 4.970 -0.5031 1.3150 -0.4764 9dop C6 1140 2.122 0.825 4.875 -0.3624 -0.1063 0.3116 9dop H9 1141 2.089 0.736 4.929 0.9445 -0.5243 0.4344 9dop H10 1142 2.143 0.803 4.770 -0.4950 2.0399 -0.2186 9dop C5 1143 2.252 0.896 4.935 0.1248 1.1908 -0.1361 9dop H7 1144 2.266 0.990 4.881 1.1367 1.2257 0.1659 9dop H8 1145 2.227 0.930 5.036 -0.6385 0.5312 -0.0932 9dop C4 1146 2.377 0.814 4.929 0.1612 0.3284 0.2842 9dop H5 1147 2.375 0.740 5.010 -0.5677 -1.7520 -1.5244 9dop H6 1148 2.373 0.764 4.832 0.2995 0.1881 0.3462 9dop C3 1149 2.504 0.894 4.958 -0.1998 -0.1644 -0.2196 9dop H3 1150 2.507 0.983 4.895 -0.2583 1.1809 1.5988 9dop H4 1151 2.508 0.938 5.058 1.9351 0.3439 -0.4842 9dop C2 1152 2.633 0.807 4.947 -0.3260 0.0143 -0.2613 9dop H1 1153 2.628 0.744 4.859 -2.6876 0.9925 -0.9196 9dop H2 1154 2.717 0.872 4.925 -0.7883 0.3438 -1.0798 9dop C1 1155 2.674 0.739 5.073 -0.0186 -0.1074 -0.5147 9dop O1 1156 2.658 0.787 5.183 0.6069 0.4951 0.4132 9dop O7 1157 2.716 0.621 5.065 0.0464 0.7048 -0.0687 9dop C26 1158 2.755 0.542 5.178 0.3158 0.7905 -0.8111 9dop H50 1159 2.826 0.462 5.155 0.9428 0.2034 2.6557 9dop H51 1160 2.816 0.601 5.247 1.7517 0.9807 -2.1799 9dop C25 1161 2.629 0.482 5.259 -0.5964 0.1230 0.4969 9dop C24 1162 2.672 0.432 5.401 -0.1167 -0.2295 0.3600 9dop O4 1163 2.552 0.424 5.488 -0.2472 -0.1435 -0.1676 9dop P1 1164 2.562 0.444 5.648 -0.1483 0.3669 0.2623 9dop O2 1165 2.424 0.459 5.702 0.0523 -0.8276 -0.3378 9dop O3 1166 2.624 0.326 5.722 0.6119 0.1292 0.1411 9dop O5 1167 2.628 0.585 5.657 0.4419 -0.0143 -0.0293 9dop C23 1168 2.682 0.626 5.777 -0.4914 -0.9184 -1.1992 9dop C19 1169 2.748 0.762 5.757 0.2894 0.0685 0.1018 9dop N1 1170 2.905 0.759 5.746 0.1671 -0.3943 0.0923 9dop C20 1171 2.944 0.898 5.706 -0.1460 0.5318 0.2694 9dop H36 1172 2.941 0.952 5.801 1.9021 0.8636 0.2110 9dop H37 1173 2.878 0.944 5.633 -0.4883 -1.7629 -0.9587 9dop H38 1174 3.044 0.895 5.662 0.0632 -3.3680 0.6461 9dop C21 1175 2.959 0.666 5.638 -0.2109 0.2988 0.3879 9dop H39 1176 2.881 0.663 5.562 -1.3373 -0.4309 1.5426 9dop H40 1177 2.968 0.569 5.686 -1.4653 0.2012 0.4539 9dop H41 1178 3.060 0.698 5.609 -0.0004 -0.3005 0.4492 9dop C22 1179 2.968 0.735 5.880 -0.0631 -0.4025 -0.4399 9dop H42 1180 2.961 0.628 5.895 0.1847 -0.3270 0.2377 9dop H43 1181 2.912 0.796 5.951 -1.3880 -1.3356 -0.6499 9dop H44 1182 3.073 0.764 5.886 0.0757 -0.8778 -0.5779 9dop H34 1183 2.710 0.800 5.662 -0.3105 -2.1217 -0.5941 9dop H35 1184 2.727 0.825 5.843 0.6399 0.7188 -0.2756 9dop H45 1185 2.595 0.636 5.842 -0.1887 -0.1005 -0.9046 9dop H46 1186 2.751 0.549 5.812 1.3218 0.9748 -0.3848 9dop H47 1187 2.716 0.332 5.411 -0.0739 -0.2369 0.0780 9dop H48 1188 2.743 0.496 5.453 0.7328 -1.5804 0.9325 9dop H49 1189 2.560 0.564 5.282 -0.5882 -0.0407 1.1203 9dop O6 1190 2.576 0.370 5.181 -0.7061 0.1796 -0.1619 9dop C27 1191 2.446 0.333 5.188 0.2651 0.0688 -0.7722 9dop O8 1192 2.360 0.385 5.256 0.4778 -0.3333 -0.1209 9dop C28 1193 2.426 0.212 5.105 0.3743 0.1440 0.2072 9dop H52 1194 2.376 0.136 5.166 0.0850 -0.2408 -0.4985 9dop H53 1195 2.517 0.165 5.068 -1.3899 -1.3000 -2.5995 9dop C29 1196 2.343 0.243 4.977 -0.4657 0.3318 0.6051 9dop H54 1197 2.245 0.286 4.999 -0.3674 0.7430 0.2439 9dop H55 1198 2.324 0.146 4.931 -0.7931 -0.0555 1.5342 9dop C30 1199 2.428 0.337 4.878 0.5786 0.1088 -0.5558 9dop H56 1200 2.519 0.291 4.839 0.7708 0.1970 -0.2153 9dop H57 1201 2.451 0.425 4.938 0.5114 -0.4369 0.2854 9dop C31 1202 2.334 0.392 4.767 0.7602 -0.1626 0.2515 9dop H58 1203 2.251 0.448 4.809 0.5568 0.6019 -1.1024 9dop H59 1204 2.290 0.308 4.714 -0.4052 0.2227 0.5715 9dop C32 1205 2.402 0.491 4.664 -0.8023 -0.1888 -0.2136 9dop H60 1206 2.459 0.436 4.588 0.7408 1.2608 -0.1593 9dop H61 1207 2.481 0.548 4.713 1.3233 -1.9670 -1.3649 9dop C33 1208 2.283 0.570 4.602 0.4748 0.1386 -0.4246 9dop H62 1209 2.226 0.625 4.677 0.2803 -1.8606 0.9625 9dop H63 1210 2.207 0.506 4.556 -0.5368 1.4548 -0.6456 9dop C34 1211 2.347 0.659 4.497 -0.4102 -0.9527 0.6094 9dop H64 1212 2.270 0.684 4.424 1.6578 3.2190 -0.4873 9dop H65 1213 2.429 0.605 4.448 0.0787 0.3358 -0.0546 9dop C35 1214 2.399 0.790 4.555 -0.1705 -0.8477 0.1121 9dop H66 1215 2.330 0.838 4.624 3.1695 -1.0728 3.9561 9dop C36 1216 2.525 0.837 4.536 0.5679 0.1849 0.1497 9dop H67 1217 2.560 0.922 4.595 2.0801 -0.8819 0.8540 9dop C37 1218 2.636 0.768 4.458 0.1588 -0.0412 0.2403 9dop H68 1219 2.643 0.665 4.492 -0.6362 -0.0035 0.5400 9dop H69 1220 2.726 0.824 4.483 1.3223 -1.7245 -0.0553 9dop C38 1221 2.623 0.779 4.309 0.0166 0.3641 0.4652 9dop H70 1222 2.632 0.884 4.280 -1.4203 0.5189 0.4990 9dop H71 1223 2.521 0.748 4.283 0.0591 -0.8391 1.6296 9dop C39 1224 2.734 0.695 4.235 0.5184 -0.2972 -0.2952 9dop H72 1225 2.712 0.588 4.235 0.3020 -0.2550 0.3672 9dop H73 1226 2.832 0.716 4.277 0.7312 -0.9789 -0.4499 9dop C40 1227 2.736 0.739 4.087 0.7923 0.2002 -0.7103 9dop H74 1228 2.757 0.846 4.081 1.3626 0.0761 -0.9730 9dop H75 1229 2.636 0.723 4.046 0.2571 -0.1971 0.6852 9dop C41 1230 2.847 0.663 4.005 0.5225 0.8683 -0.4184 9dop H76 1231 2.804 0.563 4.003 0.7126 0.8003 -0.9129 9dop H77 1232 2.943 0.665 4.058 0.5560 -1.9961 -0.2282 9dop C42 1233 2.869 0.718 3.862 -0.4772 0.3359 0.1366 9dop H78 1234 2.918 0.639 3.804 -0.2869 -0.5822 1.4873 9dop H79 1235 2.938 0.799 3.884 1.5894 -1.6920 1.5820 9dop C43 1236 2.738 0.764 3.789 0.4650 0.4181 0.0523 9dop H80 1237 2.765 0.819 3.699 1.8727 -1.0658 -0.4784 9dop H81 1238 2.689 0.839 3.852 -1.6077 0.5303 -1.6013 9dop C44 1239 2.644 0.640 3.756 -0.5083 -0.8078 -1.1933 9dop H82 1240 2.619 0.570 3.836 -3.1139 0.0201 -1.1870 9dop H83 1241 2.683 0.580 3.672 0.6793 1.7810 -2.6033 9dop H84 1242 2.549 0.674 3.715 -0.2558 0.5462 -0.6746 10dop C18 1243 3.022 1.736 3.341 -0.5966 0.2900 -0.3589 10dop H31 1244 3.005 1.806 3.424 0.6417 -0.3080 0.4386 10dop H32 1245 2.929 1.694 3.302 -0.2853 -0.1596 -0.6243 10dop H33 1246 3.065 1.811 3.275 0.2480 1.2051 1.1471 10dop C17 1247 3.125 1.629 3.381 0.4663 0.3842 0.0253 10dop H29 1248 3.118 1.551 3.305 -1.1283 1.6613 -1.2095 10dop H30 1249 3.231 1.656 3.385 0.8264 -1.0051 0.6413 10dop C16 1250 3.098 1.552 3.515 -0.1671 -0.4961 0.0334 10dop H27 1251 3.083 1.623 3.596 -0.8063 -0.9686 0.3440 10dop H28 1252 3.003 1.499 3.507 -0.0674 -0.7542 0.5447 10dop C15 1253 3.212 1.448 3.550 -0.2772 -0.1265 -0.6816 10dop H25 1254 3.220 1.374 3.470 1.6097 -0.4103 -0.2755 10dop H26 1255 3.311 1.494 3.548 0.0200 -0.5886 1.3331 10dop C14 1256 3.177 1.382 3.688 -0.9097 -0.2375 -0.2146 10dop H23 1257 3.266 1.321 3.704 -0.1928 0.5469 -1.1199 10dop H24 1258 3.171 1.463 3.760 0.6369 1.0391 -1.4607 10dop C13 1259 3.049 1.294 3.686 -0.9438 -0.8091 -0.5888 10dop H21 1260 2.967 1.362 3.713 -0.0632 -0.5869 1.7313 10dop H22 1261 3.030 1.261 3.583 0.3647 -1.0472 -0.7801 10dop C12 1262 3.065 1.174 3.782 -0.3207 -0.3961 0.4598 10dop H19 1263 2.967 1.127 3.773 -0.3290 -0.3621 0.3878 10dop H20 1264 3.147 1.106 3.757 0.7982 1.0439 0.0308 10dop C11 1265 3.083 1.214 3.930 -0.2708 0.1389 -0.5300 10dop H17 1266 3.104 1.125 3.991 1.5199 0.7952 -0.1358 10dop H18 1267 3.179 1.264 3.945 0.6871 -1.4765 -0.9398 10dop C10 1268 2.968 1.298 3.982 0.8258 0.1648 0.1632 10dop H16 1269 2.982 1.404 3.959 0.8087 -0.1206 -1.2853 10dop C9 1270 2.860 1.262 4.046 0.2803 0.4947 0.0112 10dop H15 1271 2.793 1.338 4.085 1.1644 -0.3269 3.4456 10dop C8 1272 2.838 1.118 4.094 0.2996 0.2189 -0.1500 10dop H13 1273 2.742 1.085 4.053 0.5835 -0.5449 -0.2131 10dop H14 1274 2.913 1.046 4.060 0.3891 0.3617 -0.2460 10dop C7 1275 2.834 1.110 4.248 -0.6924 0.4591 0.1302 10dop H11 1276 2.846 1.007 4.280 -0.2053 -0.4414 -2.6596 10dop H12 1277 2.920 1.168 4.284 -0.7890 0.5798 0.1647 10dop C6 1278 2.710 1.181 4.318 0.0887 0.6726 -0.5791 10dop H9 1279 2.719 1.286 4.290 -1.2133 0.6859 -0.9918 10dop H10 1280 2.615 1.138 4.286 0.8506 0.0918 -2.1169 10dop C5 1281 2.714 1.167 4.472 -0.0502 -0.1771 0.5963 10dop H7 1282 2.625 1.215 4.512 0.2469 1.3031 -0.4151 10dop H8 1283 2.692 1.064 4.502 -0.0712 -0.8909 -1.6623 10dop C4 1284 2.831 1.230 4.549 -0.6014 -0.4168 0.0157 10dop H5 1285 2.921 1.171 4.531 -1.3928 -1.3030 -1.2357 10dop H6 1286 2.852 1.324 4.496 -0.1718 -0.5565 -0.0658 10dop C3 1287 2.811 1.254 4.702 -0.3022 -0.6006 0.0608 10dop H3 1288 2.901 1.303 4.740 3.0345 -2.4130 -4.6542 10dop H4 1289 2.731 1.329 4.703 -0.2129 -0.5087 0.9620 10dop C2 1290 2.775 1.141 4.788 0.1918 0.7910 -0.4804 10dop H1 1291 2.687 1.089 4.751 2.1304 -2.2442 -1.2331 10dop H2 1292 2.850 1.062 4.788 -0.7645 -0.1885 1.4567 10dop C1 1293 2.750 1.176 4.934 0.1466 -0.1132 -0.1285 10dop O1 1294 2.694 1.279 4.967 -0.5153 0.3197 -0.3283 10dop O7 1295 2.813 1.098 5.023 0.1943 -0.1844 0.3941 10dop C26 1296 2.826 1.148 5.161 -0.2275 0.0060 0.0293 10dop H50 1297 2.906 1.222 5.153 1.0573 -1.2899 0.4096 10dop H51 1298 2.734 1.193 5.200 -0.4141 -1.0505 0.8626 10dop C25 1299 2.878 1.034 5.256 0.0963 -0.1978 0.2329 10dop C24 1300 2.914 1.088 5.402 -0.2627 0.8560 -0.1285 10dop O4 1301 2.976 1.220 5.387 -0.0037 -0.0116 0.0858 10dop P1 1302 3.024 1.288 5.518 0.1782 0.2287 0.2465 10dop O2 1303 3.049 1.211 5.641 0.0867 0.0736 0.6118 10dop O3 1304 3.157 1.356 5.506 0.6306 -0.1588 0.1764 10dop O5 1305 2.896 1.392 5.536 -0.0913 0.5210 -0.3026 10dop C23 1306 2.897 1.517 5.462 0.0250 -0.0042 0.2732 10dop C19 1307 2.751 1.573 5.467 0.1007 0.1100 0.0496 10dop N1 1308 2.730 1.711 5.406 0.2466 0.2185 -0.1323 10dop C20 1309 2.585 1.748 5.417 0.2238 0.1786 -0.3269 10dop H36 1310 2.520 1.668 5.383 0.4476 0.8696 -2.5680 10dop H37 1311 2.551 1.826 5.349 -0.2400 -0.4132 -0.7815 10dop H38 1312 2.579 1.783 5.520 -0.0895 -0.5204 -0.1032 10dop C21 1313 2.783 1.709 5.264 0.7468 0.8308 -0.0026 10dop H39 1314 2.714 1.648 5.206 0.0806 3.1661 -1.8005 10dop H40 1315 2.885 1.671 5.275 1.1971 1.5607 -1.4238 10dop H41 1316 2.781 1.812 5.230 0.0190 0.5863 -0.7048 10dop C22 1317 2.801 1.817 5.483 0.3144 0.2150 0.2952 10dop H42 1318 2.789 1.914 5.435 0.9847 1.2488 2.1014 10dop H43 1319 2.907 1.795 5.494 -0.2340 -1.7697 2.6121 10dop H44 1320 2.760 1.822 5.584 1.4706 -0.2079 0.8078 10dop H34 1321 2.691 1.505 5.407 -0.2562 1.3728 -1.0972 10dop H35 1322 2.705 1.567 5.565 -1.4288 -2.6574 -0.7470 10dop H45 1323 2.973 1.575 5.515 -0.9704 0.7436 0.9038 10dop H46 1324 2.918 1.480 5.361 -0.2614 -1.0166 0.5720 10dop H47 1325 2.822 1.086 5.462 0.5747 -0.4070 1.1628 10dop H48 1326 2.983 1.018 5.449 -1.6471 -1.4057 -1.2720 10dop H49 1327 2.793 0.964 5.255 0.1773 -0.3227 1.3037 10dop O6 1328 2.994 0.969 5.193 -0.1189 0.4998 0.4227 10dop C27 1329 3.039 0.844 5.231 -0.3458 -0.3657 0.1085 10dop O8 1330 2.996 0.778 5.322 0.5554 -0.2945 0.3386 10dop C28 1331 3.161 0.807 5.149 0.6704 1.2484 -0.6044 10dop H52 1332 3.249 0.788 5.210 0.1116 0.1741 -0.1187 10dop H53 1333 3.192 0.895 5.091 0.5258 1.9375 0.3464 10dop C29 1334 3.139 0.677 5.065 -0.1172 0.1449 -0.2291 10dop H54 1335 3.106 0.602 5.137 -1.0508 1.3430 0.6258 10dop H55 1336 3.232 0.657 5.012 0.1245 0.8826 -0.0854 10dop C30 1337 3.033 0.699 4.953 0.8955 0.2652 0.3414 10dop H56 1338 2.944 0.744 4.997 0.3099 0.1286 -0.6604 10dop H57 1339 3.011 0.597 4.919 0.9834 0.7214 -1.1623 10dop C31 1340 3.081 0.790 4.833 -0.1912 -0.7712 -0.3779 10dop H58 1341 3.175 0.754 4.791 0.1540 2.3297 -2.5618 10dop H59 1342 3.114 0.891 4.857 3.7062 -1.7665 -0.8264 10dop C32 1343 2.980 0.800 4.718 0.4127 -0.4724 0.5577 10dop H60 1344 2.881 0.825 4.758 0.4978 1.9356 -0.5534 10dop H61 1345 2.978 0.700 4.674 1.7351 -0.4836 0.4723 10dop C33 1346 3.011 0.911 4.613 -0.2159 -0.0259 -0.2568 10dop H62 1347 3.034 1.000 4.672 -0.3788 0.0958 -0.3719 10dop H63 1348 2.924 0.931 4.549 0.6648 3.0050 -0.6604 10dop C34 1349 3.139 0.886 4.530 0.4538 0.0680 0.6177 10dop H64 1350 3.133 0.780 4.503 2.3923 0.2623 -0.7882 10dop H65 1351 3.230 0.889 4.589 -0.0505 -1.1459 1.5080 10dop C35 1352 3.149 0.982 4.409 0.4019 0.2072 -0.6201 10dop H66 1353 3.125 1.088 4.420 0.6933 0.2556 -0.4542 10dop C36 1354 3.178 0.948 4.284 -0.0371 -1.1634 -0.5143 10dop H67 1355 3.180 1.027 4.209 -1.0449 -0.0866 0.5445 10dop C37 1356 3.221 0.811 4.249 -0.4712 0.2674 -0.2706 10dop H68 1357 3.135 0.748 4.225 -0.7441 -0.1111 1.5547 10dop H69 1358 3.274 0.758 4.328 -0.5791 1.0410 0.3276 10dop C38 1359 3.312 0.796 4.121 -0.0185 0.1074 -0.3889 10dop H70 1360 3.361 0.698 4.118 -1.7880 -0.8621 0.8297 10dop H71 1361 3.396 0.866 4.111 1.2023 -1.3833 -1.0946 10dop C39 1362 3.233 0.812 3.991 0.2900 0.0880 0.0076 10dop H72 1363 3.166 0.897 3.984 -0.4449 -0.4438 0.4868 10dop H73 1364 3.171 0.723 3.976 -3.8322 2.4300 1.5877 10dop C40 1365 3.327 0.834 3.868 -0.1054 -1.3033 -0.4888 10dop H74 1366 3.409 0.762 3.876 -0.8713 -1.9394 3.4914 10dop H75 1367 3.380 0.929 3.866 0.6275 -1.6295 1.4956 10dop C41 1368 3.254 0.815 3.734 1.2674 -0.0275 0.1807 10dop H76 1369 3.171 0.886 3.740 0.3778 -1.0113 -0.1377 10dop H77 1370 3.229 0.712 3.708 0.4458 1.0680 -4.1486 10dop C42 1371 3.342 0.877 3.623 -0.5172 0.3064 -0.1072 10dop H78 1372 3.444 0.839 3.631 -0.7346 -0.5923 -1.3733 10dop H79 1373 3.359 0.980 3.655 2.2215 0.5202 -1.8643 10dop C43 1374 3.275 0.858 3.483 -0.3027 -0.7313 -0.2549 10dop H80 1375 3.178 0.909 3.488 -0.3896 -1.0039 2.3564 10dop H81 1376 3.259 0.750 3.470 -0.1425 -0.7553 -0.2377 10dop C44 1377 3.354 0.936 3.375 -0.5562 0.3451 -0.6547 10dop H82 1378 3.313 0.928 3.275 -1.8402 1.6403 -0.2718 10dop H83 1379 3.458 0.903 3.382 1.1898 4.7821 -2.0827 10dop H84 1380 3.371 1.043 3.393 2.2774 -0.2037 0.5325 11dop C18 1381 3.876 1.720 3.386 -0.3568 -0.3343 0.5927 11dop H31 1382 3.975 1.746 3.349 -0.3022 0.4543 1.2770 11dop H32 1383 3.810 1.805 3.365 -1.6067 -1.7841 -1.8591 11dop H33 1384 3.830 1.638 3.330 -1.7896 1.5213 -1.1491 11dop C17 1385 3.889 1.667 3.528 0.7497 0.7499 0.1190 11dop H29 1386 3.945 1.574 3.538 -0.1343 0.2154 0.0837 11dop H30 1387 3.937 1.749 3.582 -0.7499 2.3223 -0.8416 11dop C16 1388 3.744 1.634 3.596 -0.3569 -0.5112 0.3363 11dop H27 1389 3.681 1.568 3.537 0.3629 -1.6797 0.8498 11dop H28 1390 3.758 1.596 3.697 -0.3357 1.8498 1.3019 11dop C15 1391 3.676 1.763 3.626 1.8588 -0.3971 0.5317 11dop H25 1392 3.730 1.831 3.691 -1.7675 3.0814 0.3167 11dop H26 1393 3.664 1.816 3.530 2.0558 -0.4097 0.4984 11dop C14 1394 3.530 1.740 3.686 -0.5213 -0.4532 0.1318 11dop H23 1395 3.479 1.660 3.632 -2.2489 -0.0812 1.1519 11dop H24 1396 3.556 1.699 3.784 0.8473 0.1768 0.0592 11dop C13 1397 3.458 1.876 3.697 0.1475 -0.3207 0.5088 11dop H21 1398 3.510 1.947 3.761 -2.2207 1.0881 1.0226 11dop H22 1399 3.463 1.910 3.594 0.4723 -2.0772 -0.0807 11dop C12 1400 3.306 1.873 3.736 0.0303 0.1227 -0.2320 11dop H19 1401 3.260 1.794 3.676 2.1722 -0.9720 -0.5289 11dop H20 1402 3.302 1.843 3.841 0.2275 -5.0203 -1.4249 11dop C11 1403 3.241 2.011 3.711 0.1649 -0.5250 -0.0666 11dop H17 1404 3.273 2.082 3.788 1.4594 -0.0786 -0.9787 11dop H18 1405 3.281 2.056 3.620 -1.0273 1.0471 0.1497 11dop C10 1406 3.093 2.002 3.701 0.1986 0.0961 0.2027 11dop H16 1407 3.053 1.948 3.615 -0.9754 -0.8588 1.2969 11dop C9 1408 3.005 2.055 3.791 -0.1261 0.1364 0.9948 11dop H15 1409 2.901 2.042 3.764 0.8852 -1.5228 -2.8402 11dop C8 1410 3.037 2.125 3.921 0.3756 0.1397 0.1396 11dop H13 1411 3.121 2.092 3.982 -2.0981 -1.5931 2.8977 11dop H14 1412 3.061 2.228 3.895 2.1932 0.0623 1.3007 11dop C7 1413 2.920 2.110 4.022 0.8533 -0.4483 0.0188 11dop H11 1414 2.842 2.181 3.995 0.6858 -0.8687 -0.6260 11dop H12 1415 2.864 2.018 4.003 0.0014 0.4327 -1.9887 11dop C6 1416 2.967 2.123 4.175 1.0091 -0.5875 -0.0963 11dop H9 1417 3.051 2.055 4.190 0.8836 -0.6253 0.4179 11dop H10 1418 2.993 2.229 4.180 0.7192 -0.3600 -2.1601 11dop C5 1419 2.856 2.078 4.274 -0.2863 0.2059 0.0737 11dop H7 1420 2.759 2.124 4.252 -0.1274 0.2300 -0.5865 11dop H8 1421 2.840 1.970 4.267 -0.9457 0.1497 1.8926 11dop C4 1422 2.914 2.116 4.416 0.4507 0.2487 0.2236 11dop H5 1423 3.007 2.059 4.421 -0.4793 -1.2201 2.5623 11dop H6 1424 2.926 2.224 4.411 1.3334 0.1755 0.6812 11dop C3 1425 2.813 2.095 4.527 0.2450 -0.1885 -0.3293 11dop H3 1426 2.723 2.153 4.507 0.1624 -0.3221 -0.3412 11dop H4 1427 2.777 1.992 4.520 1.7425 -0.6661 -1.5986 11dop C2 1428 2.876 2.115 4.667 0.2680 -0.1278 -0.0372 11dop H1 1429 2.947 2.033 4.678 0.8099 0.5951 2.3868 11dop H2 1430 2.922 2.214 4.677 0.9894 -0.5144 0.5426 11dop C1 1431 2.774 2.085 4.768 0.4287 -0.5300 -0.1111 11dop O1 1432 2.671 2.024 4.760 0.6626 0.1345 0.1681 11dop O7 1433 2.813 2.151 4.888 -0.0534 1.1019 0.5124 11dop C26 1434 2.765 2.114 5.014 0.3138 0.1880 0.4418 11dop H50 1435 2.785 2.195 5.084 3.6119 0.9214 -1.1446 11dop H51 1436 2.658 2.092 5.012 0.4634 -1.2312 3.4692 11dop C25 1437 2.838 1.988 5.069 0.1856 -1.0329 0.0503 11dop C24 1438 2.987 1.988 5.043 -0.0929 -0.4610 -0.1848 11dop O4 1439 3.057 1.892 5.130 -0.5584 0.2693 0.0064 11dop P1 1440 3.093 1.933 5.280 -0.1208 0.2328 -0.6528 11dop O2 1441 2.982 2.010 5.351 0.7373 -0.6905 -0.0834 11dop O3 1442 3.120 1.828 5.383 -0.0765 -0.3412 -0.0122 11dop O5 1443 3.221 2.021 5.250 -0.3381 0.1059 0.4399 11dop C23 1444 3.240 2.139 5.335 -0.0579 0.2958 0.2387 11dop C19 1445 3.332 2.111 5.460 0.2433 -0.5175 -0.3419 11dop N1 1446 3.470 2.047 5.452 0.1526 0.0181 1.0953 11dop C20 1447 3.554 2.113 5.338 -0.0814 -0.0430 0.2620 11dop H36 1448 3.657 2.076 5.344 -0.3189 -1.1392 -1.7145 11dop H37 1449 3.548 2.221 5.356 1.2507 0.1292 -0.1736 11dop H38 1450 3.510 2.095 5.240 1.9513 -1.8860 -0.4017 11dop C21 1451 3.457 1.898 5.426 0.7519 0.1920 0.4513 11dop H39 1452 3.392 1.889 5.339 -0.4158 0.3749 1.2720 11dop H40 1453 3.409 1.855 5.514 -0.4226 1.6916 0.5949 11dop H41 1454 3.556 1.858 5.405 -0.5777 -2.5092 -1.1985 11dop C22 1455 3.544 2.072 5.583 0.3444 0.6448 -0.4191 11dop H42 1456 3.644 2.031 5.566 -0.0070 0.2960 -1.7192 11dop H43 1457 3.502 2.012 5.664 1.3698 -0.0707 -0.3872 11dop H44 1458 3.550 2.178 5.607 -0.0933 0.6386 -0.2959 11dop H34 1459 3.348 2.201 5.519 -0.4559 -1.3278 1.1284 11dop H35 1460 3.288 2.039 5.529 1.1792 -1.0530 -0.2785 11dop H45 1461 3.299 2.204 5.270 3.7243 -2.2775 0.7627 11dop H46 1462 3.145 2.188 5.356 -0.3451 0.1388 -0.6371 11dop H47 1463 3.012 1.959 4.940 -2.1100 0.2282 -0.9253 11dop H48 1464 3.017 2.091 5.064 0.3713 -0.8649 1.2326 11dop H49 1465 2.820 1.974 5.176 2.1871 -0.0400 0.5631 11dop O6 1466 2.785 1.868 4.999 0.6027 0.0201 -0.4303 11dop C27 1467 2.650 1.845 5.025 0.4878 0.3344 -0.2248 11dop O8 1468 2.590 1.886 5.123 0.1618 -0.1643 -0.9441 11dop C28 1469 2.588 1.736 4.937 -0.4050 0.3116 -0.1993 11dop H52 1470 2.653 1.648 4.939 0.1547 0.6915 -1.0173 11dop H53 1471 2.600 1.773 4.834 -0.0616 -0.8511 -0.5934 11dop C29 1472 2.446 1.698 4.983 -0.2568 0.0730 -0.4113 11dop H54 1473 2.392 1.792 4.992 -1.7092 -0.7792 0.2265 11dop H55 1474 2.443 1.656 5.084 -1.7923 0.7771 -0.1299 11dop C30 1475 2.367 1.602 4.887 -0.0308 0.3905 -0.1049 11dop H56 1476 2.369 1.645 4.787 -0.6607 1.5624 0.3638 11dop H57 1477 2.265 1.593 4.925 -0.2760 0.5987 -0.7017 11dop C31 1478 2.425 1.457 4.878 0.8568 0.0475 -0.8686 11dop H58 1479 2.391 1.407 4.969 -0.1823 2.0623 -0.0944 11dop H59 1480 2.534 1.464 4.884 0.8461 -0.4311 0.0777 11dop C32 1481 2.398 1.370 4.745 -0.0745 0.7430 -0.2887 11dop H60 1482 2.437 1.271 4.769 -0.3242 1.0799 1.7502 11dop H61 1483 2.444 1.419 4.659 -1.3902 0.6962 -1.0405 11dop C33 1484 2.247 1.353 4.724 -0.4908 -0.7215 -0.0906 11dop H62 1485 2.204 1.446 4.687 -0.3427 -1.3934 -2.0547 11dop H63 1486 2.209 1.335 4.825 1.6243 1.1027 1.1446 11dop C34 1487 2.210 1.240 4.633 -0.1708 -0.2487 0.0665 11dop H64 1488 2.101 1.239 4.624 -0.1447 -0.2124 -0.2587 11dop H65 1489 2.232 1.143 4.678 -0.6518 -0.2429 0.3147 11dop C35 1490 2.291 1.244 4.502 -0.1849 -0.0051 -0.2890 11dop H66 1491 2.379 1.182 4.492 0.2627 0.5496 0.1197 11dop C36 1492 2.251 1.309 4.391 -0.3852 0.6410 -0.3598 11dop H67 1493 2.311 1.292 4.302 2.8577 0.1327 1.7681 11dop C37 1494 2.122 1.393 4.378 -0.4123 0.0030 -0.1581 11dop H68 1495 2.142 1.469 4.302 -0.3480 0.4945 0.3414 11dop H69 1496 2.114 1.440 4.476 2.3398 -1.8360 1.0819 11dop C38 1497 1.995 1.314 4.331 0.0815 0.0026 0.0916 11dop H70 1498 1.908 1.380 4.343 2.0474 2.8007 0.0017 11dop H71 1499 1.977 1.233 4.402 0.8020 2.4772 3.3488 11dop C39 1500 1.999 1.276 4.181 0.0490 -0.6615 -0.2444 11dop H72 1501 2.073 1.200 4.155 -0.4491 -0.3396 -2.9514 11dop H73 1502 2.008 1.367 4.122 0.0726 -1.2100 -1.1141 11dop C40 1503 1.875 1.209 4.137 0.0502 -0.0860 -0.0310 11dop H74 1504 1.791 1.275 4.160 -0.0688 0.0384 -0.8199 11dop H75 1505 1.869 1.121 4.202 3.0072 -0.1610 0.2937 11dop C41 1506 1.867 1.155 3.990 -0.5416 0.1163 -0.5318 11dop H76 1507 1.951 1.085 3.993 -2.1524 -1.9159 -0.5733 11dop H77 1508 1.883 1.237 3.920 -0.2937 -0.6037 -1.3406 11dop C42 1509 1.740 1.085 3.945 -0.0160 0.1000 -1.0500 11dop H78 1510 1.661 1.159 3.961 1.1584 1.2466 -0.3481 11dop H79 1511 1.718 0.995 4.001 0.3501 1.4476 1.3919 11dop C43 1512 1.751 1.044 3.799 -0.0884 -0.1269 -0.1025 11dop H80 1513 1.776 1.126 3.731 1.1626 1.4910 2.1481 11dop H81 1514 1.655 1.010 3.761 -0.1436 0.9178 -0.9600 11dop C44 1515 1.837 0.921 3.789 0.0147 -0.1276 -0.6766 11dop H82 1516 1.927 0.932 3.850 0.1333 -0.0685 -0.8624 11dop H83 1517 1.870 0.913 3.685 3.3112 -0.4638 0.2550 11dop H84 1518 1.786 0.830 3.820 0.3990 0.4412 1.8224 12dop C18 1519 4.841 4.916 4.343 0.0951 -0.1457 -0.5529 12dop H31 1520 4.738 4.922 4.310 0.0970 0.8121 -0.4053 12dop H32 1521 4.850 4.965 4.440 -0.1428 -0.2916 -0.4547 12dop H33 1522 4.872 4.812 4.351 3.1302 0.4895 -2.1918 12dop C17 1523 4.937 4.986 4.249 0.0732 -0.5121 -0.6013 12dop H29 1524 4.921 4.950 4.147 -3.4850 3.2337 -1.6274 12dop H30 1525 4.904 5.088 4.228 0.6187 -0.6323 -2.2087 12dop C16 1526 5.080 4.969 4.283 0.4222 -0.4017 -0.0868 12dop H27 1527 5.090 4.862 4.302 -1.0808 -1.2341 -3.1581 12dop H28 1528 5.128 5.001 4.190 -1.0793 -1.0822 -1.1530 12dop C15 1529 5.126 5.067 4.391 0.6406 0.1643 -0.1800 12dop H25 1530 5.086 5.168 4.381 -0.5770 -0.2766 0.0274 12dop H26 1531 5.078 5.026 4.480 0.3371 0.2437 -0.2995 12dop C14 1532 5.281 5.070 4.392 -0.0310 -1.0221 -0.8748 12dop H23 1533 5.313 4.967 4.410 0.8824 -0.3588 1.8394 12dop H24 1534 5.331 5.098 4.300 0.2189 -1.7557 -0.9725 12dop C13 1535 5.345 5.161 4.502 0.4790 -0.7625 0.3290 12dop H21 1536 5.292 5.256 4.513 0.6862 -0.7379 1.1442 12dop H22 1537 5.331 5.115 4.600 -0.1199 2.5342 1.9190 12dop C12 1538 5.496 5.180 4.498 0.6278 -0.5207 -0.2985 12dop H19 1539 5.537 5.087 4.538 0.6599 -0.4683 -0.2134 12dop H20 1540 5.550 5.219 4.411 -0.2732 0.7906 -0.3109 12dop C11 1541 5.550 5.287 4.601 0.9899 -0.5014 0.2844 12dop H17 1542 5.507 5.380 4.563 0.9913 -0.5500 0.1707 12dop H18 1543 5.508 5.272 4.701 -1.7543 4.5631 0.2770 12dop C10 1544 5.697 5.291 4.598 0.1733 -0.1163 -0.2396 12dop H16 1545 5.745 5.340 4.513 0.0710 1.9209 0.8121 12dop C9 1546 5.778 5.242 4.691 -0.5019 0.0906 -0.6180 12dop H15 1547 5.886 5.240 4.688 -0.5186 -0.4308 -0.9034 12dop C8 1548 5.734 5.182 4.821 0.3822 -0.2074 -0.0107 12dop H13 1549 5.674 5.258 4.871 -0.4272 -0.6120 -0.3567 12dop H14 1550 5.661 5.106 4.793 0.0591 0.2744 -0.5007 12dop C7 1551 5.853 5.135 4.906 0.0086 -0.2482 -0.2790 12dop H11 1552 5.929 5.088 4.844 3.1619 0.4032 2.8074 12dop H12 1553 5.911 5.218 4.945 0.5312 -0.0660 -1.4083 12dop C6 1554 5.798 5.046 5.015 0.1459 0.0451 0.1063 12dop H9 1555 5.734 5.099 5.085 -1.0278 -1.2419 0.0665 12dop H10 1556 5.749 4.955 4.978 1.7018 -2.2383 3.2032 12dop C5 1557 5.906 4.983 5.108 0.6301 0.1256 -0.0272 12dop H7 1558 5.960 5.057 5.168 -1.0879 2.9731 -1.7750 12dop H8 1559 5.844 4.933 5.182 1.7545 -0.4585 0.5462 12dop C4 1560 6.001 4.880 5.039 0.4575 -0.1500 0.3541 12dop H5 1561 5.938 4.816 4.977 0.0319 0.0689 0.5553 12dop H6 1562 6.060 4.938 4.968 -0.1345 1.8015 1.3802 12dop C3 1563 6.084 4.803 5.148 -0.4873 -0.2074 -0.3974 12dop H3 1564 6.134 4.879 5.208 -0.4871 0.1829 -0.8929 12dop H4 1565 6.025 4.733 5.208 -0.4482 0.3994 0.3684 12dop C2 1566 6.190 4.700 5.095 -0.1504 -0.3281 0.0246 12dop H1 1567 6.135 4.622 5.042 0.0248 0.2162 -0.9875 12dop H2 1568 6.248 4.753 5.019 0.1597 -0.4468 0.1760 12dop C1 1569 6.294 4.659 5.198 -0.0908 0.2899 -0.1097 12dop O1 1570 6.323 4.733 5.289 -0.4826 -0.3240 -0.2995 12dop O7 1571 6.336 4.535 5.189 -0.4003 -0.0348 -0.0434 12dop C26 1572 6.419 4.490 5.298 -0.5460 0.0901 -0.8709 12dop H50 1573 6.445 4.386 5.278 0.2451 0.1414 -0.1843 12dop H51 1574 6.510 4.550 5.311 -0.4413 -0.0200 -1.0970 12dop C25 1575 6.342 4.483 5.431 0.0222 -0.1135 0.0641 12dop C24 1576 6.439 4.434 5.542 -0.0381 0.9065 0.2587 12dop O4 1577 6.379 4.460 5.675 -0.2317 0.8960 -0.1547 12dop P1 1578 6.472 4.416 5.799 0.4423 0.4246 0.0136 12dop O2 1579 6.547 4.288 5.772 -0.2444 0.4985 -0.0274 12dop O3 1580 6.572 4.527 5.822 0.1438 0.2532 -0.1013 12dop O5 1581 6.356 4.383 5.907 -0.3400 0.0877 0.2167 12dop C23 1582 6.326 4.479 6.011 0.5226 0.2036 -0.3099 12dop C19 1583 6.241 4.412 6.123 -0.3653 -0.7453 0.3688 12dop N1 1584 6.236 4.488 6.258 -0.2866 0.0503 -0.1717 12dop C20 1585 6.204 4.629 6.232 0.5629 -0.4079 0.5038 12dop H36 1586 6.287 4.693 6.202 0.7420 -1.2107 -0.7958 12dop H37 1587 6.164 4.670 6.324 0.2511 1.4796 -0.4342 12dop H38 1588 6.116 4.629 6.167 -0.1276 3.4182 1.2019 12dop C21 1589 6.369 4.469 6.344 -0.1910 -0.1903 0.6015 12dop H39 1590 6.454 4.506 6.288 -1.1902 -0.4032 -1.1332 12dop H40 1591 6.379 4.360 6.349 -0.8631 -0.3352 -0.6716 12dop H41 1592 6.355 4.530 6.433 0.5832 -1.5433 1.6861 12dop C22 1593 6.121 4.427 6.325 0.0205 0.5140 -0.9007 12dop H42 1594 6.034 4.420 6.259 -0.4473 -0.0372 -0.2418 12dop H43 1595 6.098 4.483 6.416 -2.0199 -2.3730 0.5124 12dop H44 1596 6.160 4.329 6.351 -1.6003 -0.3054 -1.3790 12dop H34 1597 6.145 4.391 6.077 -0.4637 -1.7142 0.9937 12dop H35 1598 6.269 4.310 6.148 -3.4351 -1.4305 1.3866 12dop H45 1599 6.269 4.560 5.965 -3.6376 -2.5859 -0.6015 12dop H46 1600 6.421 4.508 6.057 -1.1175 -0.2899 3.7997 12dop H47 1601 6.468 4.329 5.538 -0.9656 0.6566 -0.4361 12dop H48 1602 6.534 4.487 5.533 0.5822 -0.3819 -1.2674 12dop H49 1603 6.304 4.580 5.465 0.3107 0.4866 -1.2901 12dop O6 1604 6.241 4.381 5.413 -0.1965 -0.1299 -0.3910 12dop C27 1605 6.115 4.418 5.382 0.4990 0.7203 0.8621 12dop O8 1606 6.075 4.527 5.378 -0.0310 -0.3173 0.1552 12dop C28 1607 6.027 4.300 5.354 0.2759 0.3099 0.2737 12dop H52 1608 5.936 4.295 5.414 -0.8190 0.0606 -1.3521 12dop H53 1609 6.086 4.211 5.378 -0.6802 0.1774 2.3355 12dop C29 1610 5.995 4.295 5.203 -0.2770 -0.3173 -0.4375 12dop H54 1611 5.963 4.191 5.191 -3.4845 0.5419 -0.3653 12dop H55 1612 6.092 4.305 5.155 0.1376 0.2134 0.4997 12dop C30 1613 5.883 4.405 5.151 0.5808 0.5438 0.1349 12dop H56 1614 5.889 4.500 5.203 1.1029 0.4058 0.3300 12dop H57 1615 5.784 4.363 5.168 -0.1752 1.6420 -1.3497 12dop C31 1616 5.907 4.419 4.999 0.5174 0.1030 -0.2766 12dop H58 1617 5.891 4.325 4.945 -2.7623 -0.4852 1.4532 12dop H59 1618 6.011 4.449 4.984 1.2181 -1.0281 1.8723 12dop C32 1619 5.817 4.523 4.930 0.1366 0.4802 -0.1307 12dop H60 1620 5.838 4.620 4.976 0.0305 0.0138 0.9444 12dop H61 1621 5.710 4.511 4.949 -0.0412 3.1352 1.0517 12dop C33 1622 5.841 4.538 4.776 0.6909 -0.4144 0.0277 12dop H62 1623 5.791 4.454 4.727 -0.0281 -0.2282 0.4377 12dop H63 1624 5.949 4.532 4.764 0.6258 0.8390 -1.3566 12dop C34 1625 5.786 4.668 4.713 -0.4594 -1.0016 0.6518 12dop H64 1626 5.830 4.686 4.614 -1.6294 -2.6832 -0.2179 12dop H65 1627 5.815 4.756 4.770 -0.5765 -0.5717 0.0627 12dop C35 1628 5.637 4.656 4.693 0.3793 1.0319 0.4451 12dop H66 1629 5.584 4.687 4.783 -1.0228 -1.5216 0.5753 12dop C36 1630 5.568 4.628 4.583 0.0389 0.0055 1.1415 12dop H67 1631 5.460 4.629 4.577 0.0961 -0.7510 -0.9110 12dop C37 1632 5.618 4.594 4.441 0.1595 0.3369 -0.6080 12dop H68 1633 5.553 4.515 4.403 1.9047 0.3109 -3.8874 12dop H69 1634 5.719 4.554 4.441 -0.4735 -1.4284 -2.6097 12dop C38 1635 5.610 4.721 4.347 -0.1738 -0.3796 -0.8035 12dop H70 1636 5.514 4.773 4.339 0.3321 0.3183 -2.8355 12dop H71 1637 5.630 4.683 4.247 1.7307 -0.4566 -0.4325 12dop C39 1638 5.729 4.826 4.360 -0.1676 0.0868 0.3633 12dop H72 1639 5.824 4.777 4.340 0.6146 1.4949 0.5219 12dop H73 1640 5.735 4.864 4.462 -0.2530 -0.8397 0.7243 12dop C40 1641 5.716 4.936 4.259 -0.4747 0.3748 0.0527 12dop H74 1642 5.621 4.989 4.271 0.4101 1.8630 0.7622 12dop H75 1643 5.719 4.896 4.158 0.3901 -1.5359 0.7853 12dop C41 1644 5.832 5.042 4.273 -0.8268 -0.0114 -0.0103 12dop H76 1645 5.903 5.006 4.198 0.2353 -1.4527 1.6043 12dop H77 1646 5.869 5.057 4.375 0.9770 -3.1755 -0.0563 12dop C42 1647 5.799 5.185 4.217 -0.9499 -1.0462 -0.0331 12dop H78 1648 5.717 5.231 4.272 -0.2151 0.2022 0.0494 12dop H79 1649 5.765 5.181 4.113 2.3441 -1.3251 -1.2150 12dop C43 1650 5.926 5.279 4.218 0.8383 -0.1388 -0.4442 12dop H80 1651 6.013 5.233 4.171 0.2871 -0.7517 -0.8838 12dop H81 1652 5.939 5.295 4.325 -0.0613 0.3982 -0.4008 12dop C44 1653 5.879 5.408 4.138 0.7591 -0.1101 0.8292 12dop H82 1654 5.868 5.386 4.031 1.0028 0.1845 0.7381 12dop H83 1655 5.958 5.477 4.168 -0.6495 1.9531 0.0408 12dop H84 1656 5.775 5.419 4.170 0.4375 -0.8624 0.0792 13dop C18 1657 4.848 3.312 4.813 -0.3121 -0.5159 0.2303 13dop H31 1658 4.954 3.297 4.833 -0.0362 -0.8887 -1.3275 13dop H32 1659 4.808 3.222 4.765 -3.9794 0.5420 0.9799 13dop H33 1660 4.789 3.325 4.904 0.0725 0.0743 0.4036 13dop C17 1661 4.827 3.431 4.714 0.4621 -0.2934 -0.2463 13dop H29 1662 4.722 3.437 4.686 0.4084 -0.2168 -0.0329 13dop H30 1663 4.845 3.521 4.773 -2.5444 -0.6722 1.4706 13dop C16 1664 4.910 3.416 4.591 0.2620 0.2657 0.1199 13dop H27 1665 5.016 3.401 4.615 0.5641 1.7209 -0.2153 13dop H28 1666 4.879 3.327 4.536 0.3464 0.6341 -0.5279 13dop C15 1667 4.893 3.541 4.508 0.1228 1.0368 -0.4714 13dop H25 1668 4.789 3.575 4.503 -1.3871 -3.0740 -0.8011 13dop H26 1669 4.950 3.628 4.542 -0.7637 0.3163 3.4246 13dop C14 1670 4.956 3.501 4.369 0.5853 -0.0876 -0.5369 13dop H23 1671 5.062 3.478 4.382 0.3486 -1.8864 -1.4365 13dop H24 1672 4.913 3.407 4.332 0.8991 -0.3221 -0.3147 13dop C13 1673 4.940 3.611 4.261 -0.0730 0.7658 -0.2687 13dop H21 1674 4.834 3.637 4.265 0.1290 1.4586 1.5383 13dop H22 1675 5.002 3.697 4.289 -0.3262 0.2594 1.9820 13dop C12 1676 4.970 3.560 4.117 -0.6244 -0.0297 0.0904 13dop H19 1677 4.945 3.639 4.046 1.4863 -0.8594 -1.7014 13dop H20 1678 5.074 3.543 4.090 -0.8125 -1.2380 0.0918 13dop C11 1679 4.880 3.447 4.074 -0.3700 0.8532 0.1519 13dop H17 1680 4.921 3.411 3.980 0.6769 2.0298 0.1326 13dop H18 1681 4.900 3.356 4.131 0.3819 0.5071 -0.6540 13dop C10 1682 4.730 3.484 4.053 0.2801 0.6365 0.1955 13dop H16 1683 4.715 3.577 3.999 2.4223 0.3256 -1.0813 13dop C9 1684 4.626 3.410 4.092 0.0162 0.3104 -0.5727 13dop H15 1685 4.521 3.431 4.073 -0.0825 -0.7797 -1.2646 13dop C8 1686 4.630 3.270 4.154 0.1338 0.1423 -0.9358 13dop H13 1687 4.574 3.202 4.091 0.1075 -0.5555 -0.1767 13dop H14 1688 4.734 3.237 4.154 0.3512 0.8044 -0.6814 13dop C7 1689 4.572 3.271 4.295 -0.3371 -0.3104 -0.3827 13dop H11 1690 4.623 3.347 4.354 -0.0675 0.0833 -1.1058 13dop H12 1691 4.468 3.305 4.294 0.2947 1.8667 0.7792 13dop C6 1692 4.576 3.134 4.366 0.0305 -0.4010 -0.0932 13dop H9 1693 4.515 3.062 4.311 -0.9832 -0.3949 0.9985 13dop H10 1694 4.680 3.099 4.365 -0.7801 -3.0323 0.1771 13dop C5 1695 4.523 3.143 4.510 -0.1671 0.2072 -0.5591 13dop H7 1696 4.562 3.230 4.563 0.0420 -0.4294 0.3388 13dop H8 1697 4.415 3.161 4.512 -0.6676 -2.4709 -0.3526 13dop C4 1698 4.552 3.009 4.586 0.0696 0.4635 0.1733 13dop H5 1699 4.522 2.930 4.517 -0.3576 0.2811 0.5603 13dop H6 1700 4.659 3.006 4.606 -0.4911 0.3096 3.8416 13dop C3 1701 4.471 3.002 4.727 0.8631 0.0428 0.1435 13dop H3 1702 4.483 3.093 4.785 -2.1231 0.2451 0.5913 13dop H4 1703 4.368 2.990 4.693 1.2589 -1.0267 -0.7393 13dop C2 1704 4.514 2.884 4.814 -0.5071 0.3988 -0.0815 13dop H1 1705 4.498 2.794 4.753 0.1023 0.8829 -0.9670 13dop H2 1706 4.620 2.897 4.836 0.2806 -1.3247 -2.4447 13dop C1 1707 4.425 2.870 4.938 -0.0503 -0.6713 0.0274 13dop O1 1708 4.460 2.881 5.056 0.0885 0.4940 -0.0174 13dop O7 1709 4.297 2.854 4.903 -0.3796 0.0610 0.5028 13dop C26 1710 4.191 2.828 4.996 0.0415 0.2567 -0.3870 13dop H50 1711 4.102 2.790 4.944 -1.1539 0.2459 1.5461 13dop H51 1712 4.220 2.753 5.070 0.0243 0.1584 -0.4783 13dop C25 1713 4.162 2.961 5.081 -0.0629 -0.0365 0.3037 13dop C24 1714 4.056 2.937 5.188 -0.0987 0.1447 0.1266 13dop O4 1715 4.107 2.951 5.323 -0.5045 -0.2280 0.5510 13dop P1 1716 4.018 2.897 5.443 -0.3023 0.3291 -0.0098 13dop O2 1717 3.916 2.982 5.500 -0.1838 -0.4770 0.0622 13dop O3 1718 3.963 2.762 5.409 -0.4458 0.2679 -0.2444 13dop O5 1719 4.130 2.864 5.557 0.2136 0.0974 -0.2911 13dop C23 1720 4.085 2.860 5.691 0.7529 -0.4060 0.0632 13dop C19 1721 4.204 2.826 5.777 0.1187 -0.3867 0.1404 13dop N1 1722 4.169 2.786 5.916 -0.3712 0.4815 -0.3960 13dop C20 1723 4.072 2.872 5.991 0.2658 -0.1819 -0.3428 13dop H36 1724 4.066 2.829 6.091 3.4754 -0.7714 -0.2887 13dop H37 1725 3.976 2.862 5.940 -0.6407 -1.6062 1.5187 13dop H38 1726 4.122 2.969 5.988 1.4517 -0.7718 -3.5040 13dop C21 1727 4.294 2.792 6.000 0.3815 0.4539 0.7415 13dop H39 1728 4.338 2.892 6.010 3.1796 -0.6701 0.7920 13dop H40 1729 4.363 2.718 5.958 -1.1101 -0.4603 -0.1764 13dop H41 1730 4.265 2.752 6.097 -0.9382 -3.4510 -1.0619 13dop C22 1731 4.125 2.639 5.916 0.4692 -0.8652 0.3331 13dop H42 1732 4.077 2.616 6.011 2.9914 1.0234 2.2366 13dop H43 1733 4.216 2.579 5.908 0.6037 -0.8067 1.2460 13dop H44 1734 4.048 2.630 5.840 1.2681 0.7738 -0.7319 13dop H34 1735 4.264 2.742 5.741 -0.7961 -1.1508 0.3660 13dop H35 1736 4.270 2.911 5.789 -0.3164 -0.2238 1.5762 13dop H45 1737 4.036 2.955 5.713 -0.6943 -0.9785 -0.5257 13dop H46 1738 4.009 2.782 5.699 0.0918 0.0069 -1.7006 13dop H47 1739 3.971 3.003 5.170 1.0825 1.8002 0.3445 13dop H48 1740 4.023 2.833 5.188 -1.0438 0.4266 -0.5724 13dop H49 1741 4.259 2.988 5.126 2.8112 -4.7053 -2.2674 13dop O6 1742 4.129 3.073 4.996 -0.9184 0.1504 -0.2310 13dop C27 1743 4.133 3.204 5.037 -0.3967 -0.0817 -1.3084 13dop O8 1744 4.195 3.235 5.138 0.2534 -0.6069 0.2124 13dop C28 1745 4.063 3.304 4.948 0.0832 0.8552 0.3767 13dop H52 1746 4.026 3.393 5.000 -1.1954 0.9123 -0.5775 13dop H53 1747 3.975 3.251 4.912 1.0498 1.2574 -2.9099 13dop C29 1748 4.145 3.341 4.817 0.2935 -0.3036 0.0474 13dop H54 1749 4.087 3.408 4.753 -2.0733 -0.8354 1.4722 13dop H55 1750 4.166 3.253 4.755 4.3337 -1.3596 2.5673 13dop C30 1751 4.288 3.410 4.839 0.7627 -0.2295 -0.1490 13dop H56 1752 4.335 3.375 4.930 -1.1973 -0.8986 0.6638 13dop H57 1753 4.270 3.514 4.866 -2.4838 -0.3027 -1.5330 13dop C31 1754 4.381 3.401 4.717 0.2990 0.1503 0.3428 13dop H58 1755 4.397 3.302 4.675 0.2370 -0.1470 1.0176 13dop H59 1756 4.480 3.429 4.752 0.4046 -0.8109 0.8166 13dop C32 1757 4.347 3.507 4.614 -0.2666 -0.0499 0.6959 13dop H60 1758 4.243 3.504 4.581 -0.6211 0.7815 1.6916 13dop H61 1759 4.404 3.498 4.521 1.4803 1.0806 1.5988 13dop C33 1760 4.366 3.655 4.659 -0.0687 0.1017 -0.0169 13dop H62 1761 4.330 3.671 4.762 -1.7509 -0.3071 -0.5038 13dop H63 1762 4.304 3.730 4.609 -0.9053 -1.1657 -0.9201 13dop C34 1763 4.511 3.705 4.655 -0.6371 -0.1395 0.2713 13dop H64 1764 4.544 3.710 4.551 1.1344 -1.2929 0.7281 13dop H65 1765 4.580 3.637 4.706 0.3142 1.3102 0.9851 13dop C35 1766 4.529 3.830 4.731 -0.4196 -0.1087 0.2117 13dop H66 1767 4.449 3.858 4.798 1.6103 1.1383 2.2624 13dop C36 1768 4.619 3.929 4.711 -0.3850 0.0601 -0.4039 13dop H67 1769 4.601 4.023 4.762 1.1168 -0.1645 0.5815 13dop C37 1770 4.737 3.912 4.611 -0.7110 -0.4637 -0.1490 13dop H68 1771 4.739 3.816 4.560 1.7862 0.3493 -1.7550 13dop H69 1772 4.825 3.920 4.676 -1.5869 1.3607 0.9017 13dop C38 1773 4.734 4.021 4.506 0.8030 0.1512 -0.3271 13dop H70 1774 4.738 4.111 4.568 -1.6458 2.1465 -2.8090 13dop H71 1775 4.634 4.029 4.464 -0.9291 -1.0438 3.1981 13dop C39 1776 4.853 4.017 4.412 0.6323 -0.0701 -0.3965 13dop H72 1777 4.857 3.919 4.363 1.6000 -0.3372 0.1891 13dop H73 1778 4.948 4.022 4.466 0.2460 -2.6355 0.6783 13dop C40 1779 4.838 4.128 4.302 0.0994 0.6242 0.1996 13dop H74 1780 4.873 4.220 4.348 2.1577 1.5488 -2.9244 13dop H75 1781 4.736 4.144 4.267 -0.3099 0.4656 1.2660 13dop C41 1782 4.927 4.088 4.186 -0.4208 -0.6943 -0.2978 13dop H76 1783 4.892 3.991 4.149 0.4778 -1.0378 -0.2596 13dop H77 1784 5.029 4.070 4.222 0.1609 -0.0639 -1.5647 13dop C42 1785 4.920 4.192 4.069 -0.4427 -0.1612 0.4089 13dop H78 1786 4.953 4.291 4.104 -0.8879 -0.0572 0.5381 13dop H79 1787 4.818 4.214 4.040 -0.3397 1.0619 0.9003 13dop C43 1788 4.998 4.125 3.952 0.5991 -0.2329 0.5839 13dop H80 1789 4.977 4.018 3.948 0.3345 -0.1822 0.6381 13dop H81 1790 5.101 4.152 3.976 0.3929 -0.1848 1.4304 13dop C44 1791 4.973 4.184 3.819 0.2232 0.3064 -0.5287 13dop H82 1792 5.018 4.139 3.731 -1.0612 -2.1958 -0.0198 13dop H83 1793 5.001 4.289 3.813 1.0843 0.1581 0.6739 13dop H84 1794 4.864 4.182 3.808 -0.0088 -0.8388 1.3933 14dop C18 1795 4.452 1.510 3.308 -0.1433 0.1453 -0.2381 14dop H31 1796 4.537 1.535 3.243 0.1290 0.3368 0.1833 14dop H32 1797 4.358 1.521 3.255 -0.3111 -0.8309 -0.1624 14dop H33 1798 4.452 1.404 3.337 0.0284 0.0318 -0.6521 14dop C17 1799 4.456 1.610 3.427 -0.4654 -0.1971 -0.6266 14dop H29 1800 4.553 1.605 3.477 -0.0899 3.0611 -0.8159 14dop H30 1801 4.454 1.713 3.390 1.4448 0.1974 0.2314 14dop C16 1802 4.334 1.587 3.526 -0.2699 0.3173 0.1969 14dop H27 1803 4.236 1.592 3.479 -0.3679 0.2669 0.3959 14dop H28 1804 4.345 1.488 3.570 -3.3391 -0.2313 -0.0660 14dop C15 1805 4.349 1.695 3.641 -0.0372 0.0786 -0.5074 14dop H25 1806 4.452 1.705 3.678 0.1025 -1.1995 -0.5047 14dop H26 1807 4.328 1.797 3.610 2.5678 0.9752 0.4126 14dop C14 1808 4.245 1.667 3.756 -0.4549 0.0438 -0.0843 14dop H23 1809 4.147 1.693 3.715 -0.4616 1.6073 0.8538 14dop H24 1810 4.235 1.560 3.780 0.8461 -0.1009 -0.1210 14dop C13 1811 4.264 1.746 3.884 -0.2189 0.2222 0.2799 14dop H21 1812 4.286 1.850 3.859 0.5462 0.2804 1.1392 14dop H22 1813 4.166 1.753 3.931 -0.3769 1.0305 -0.1515 14dop C12 1814 4.379 1.688 3.974 0.1993 0.3377 0.1885 14dop H19 1815 4.463 1.671 3.906 -0.1090 0.6222 -0.2682 14dop H20 1816 4.404 1.759 4.053 -0.6242 -0.5315 1.2529 14dop C11 1817 4.339 1.560 4.038 0.2675 0.5744 0.1380 14dop H17 1818 4.245 1.569 4.092 -0.5274 -0.8170 -0.9422 14dop H18 1819 4.312 1.495 3.955 -1.6310 1.9054 -0.3454 14dop C10 1820 4.452 1.520 4.128 -0.6306 0.6773 -0.0410 14dop H16 1821 4.546 1.503 4.077 -1.8077 -2.0081 -1.5552 14dop C9 1822 4.451 1.510 4.262 -0.3264 -0.4963 -0.8414 14dop H15 1823 4.547 1.503 4.311 0.2871 -0.2987 -1.9729 14dop C8 1824 4.329 1.526 4.357 -0.2396 -0.6307 0.3271 14dop H13 1825 4.363 1.587 4.441 0.2944 0.9619 -0.9825 14dop H14 1826 4.250 1.580 4.304 1.3077 -0.8975 -2.4836 14dop C7 1827 4.287 1.391 4.408 -0.0236 0.1079 0.1864 14dop H11 1828 4.196 1.413 4.463 0.3896 3.9994 -0.4098 14dop H12 1829 4.250 1.324 4.330 -1.0383 2.6318 -1.6632 14dop C6 1830 4.395 1.328 4.505 0.5574 0.5351 -0.1221 14dop H9 1831 4.355 1.233 4.540 -2.7559 2.3087 1.2584 14dop H10 1832 4.490 1.314 4.452 1.0388 0.6403 0.7062 14dop C5 1833 4.440 1.405 4.635 0.3805 0.3113 -0.5887 14dop H7 1834 4.500 1.493 4.615 1.8494 -0.3688 0.6349 14dop H8 1835 4.349 1.434 4.688 0.2613 -0.0157 -0.6115 14dop C4 1836 4.523 1.300 4.715 0.2828 0.0859 -0.1340 14dop H5 1837 4.470 1.204 4.715 -1.8132 1.2084 0.9692 14dop H6 1838 4.620 1.279 4.668 -0.3929 -1.3943 -0.9491 14dop C3 1839 4.545 1.343 4.856 0.4153 -0.0463 -0.3903 14dop H3 1840 4.562 1.451 4.860 -2.5477 0.4794 1.0955 14dop H4 1841 4.451 1.330 4.909 0.7074 0.8967 0.4008 14dop C2 1842 4.646 1.248 4.931 0.4885 -0.0256 -0.5140 14dop H1 1843 4.582 1.162 4.950 2.1572 -1.0356 0.8204 14dop H2 1844 4.739 1.222 4.879 1.9057 -0.0814 1.8938 14dop C1 1845 4.678 1.307 5.066 0.1202 -0.3456 0.0696 14dop O1 1846 4.612 1.290 5.166 0.5817 -0.3002 0.6013 14dop O7 1847 4.784 1.387 5.064 0.0086 0.1042 -0.3371 14dop C26 1848 4.839 1.432 5.193 -0.8283 0.3101 -1.0962 14dop H50 1849 4.926 1.493 5.165 -0.9706 0.4140 -1.3139 14dop H51 1850 4.769 1.493 5.251 -0.6673 1.2977 -1.9095 14dop C25 1851 4.881 1.314 5.294 -0.7043 -0.7178 0.1931 14dop C24 1852 4.918 1.368 5.433 0.6166 0.0463 -0.0007 14dop O4 1853 4.987 1.488 5.412 -0.1085 -0.4916 -0.3223 14dop P1 1854 5.042 1.565 5.541 0.0410 0.1883 0.3848 14dop O2 1855 5.067 1.702 5.501 0.5054 0.0732 -0.6106 14dop O3 1856 4.946 1.553 5.652 -0.1597 -0.6484 0.5682 14dop O5 1857 5.187 1.506 5.562 -0.0870 0.2506 -0.4365 14dop C23 1858 5.282 1.561 5.660 -0.1864 0.1525 -0.2406 14dop C19 1859 5.257 1.498 5.796 -0.2558 -0.6837 -0.1109 14dop N1 1860 5.295 1.352 5.807 0.0398 -0.2751 -0.5200 14dop C20 1861 5.188 1.272 5.744 0.9139 -0.0378 -0.3119 14dop H36 1862 5.188 1.165 5.765 0.0887 0.3864 2.1639 14dop H37 1863 5.204 1.281 5.636 -0.5467 -3.0826 -0.8755 14dop H38 1864 5.092 1.315 5.775 1.7321 1.1833 0.5906 14dop C21 1865 5.291 1.319 5.952 -0.3099 -0.6923 0.9665 14dop H39 1866 5.337 1.220 5.962 0.2055 -0.5635 -0.0081 14dop H40 1867 5.195 1.329 6.002 -1.8246 -2.1126 -1.4477 14dop H41 1868 5.350 1.399 5.996 -0.9763 0.0119 0.6111 14dop C22 1869 5.436 1.331 5.763 0.7982 -0.4014 0.1004 14dop H42 1870 5.457 1.225 5.770 0.9236 -0.2990 1.6887 14dop H43 1871 5.497 1.394 5.827 0.4935 1.0239 -0.9460 14dop H44 1872 5.440 1.362 5.658 -1.7388 -2.0465 -0.5884 14dop H34 1873 5.303 1.558 5.876 -0.8109 1.5941 -1.3974 14dop H35 1874 5.149 1.493 5.804 -0.4137 1.3319 -0.4838 14dop H45 1875 5.388 1.549 5.637 -0.4580 -1.7138 -0.6211 14dop H46 1876 5.269 1.670 5.669 0.6120 0.4046 -1.8768 14dop H47 1877 4.829 1.395 5.492 0.7720 -0.8700 0.6733 14dop H48 1878 4.984 1.294 5.478 -0.5820 -0.8333 0.3710 14dop H49 1879 4.796 1.246 5.311 -1.8978 0.5810 -0.4017 14dop O6 1880 4.997 1.248 5.230 0.2830 0.2782 0.1855 14dop C27 1881 5.030 1.115 5.259 0.9713 0.4958 0.1531 14dop O8 1882 4.957 1.054 5.335 -0.1359 -0.0772 -0.1781 14dop C28 1883 5.135 1.051 5.178 -0.8111 0.6449 0.7770 14dop H52 1884 5.220 1.117 5.161 0.8421 -1.8906 -1.4014 14dop H53 1885 5.099 1.037 5.076 3.0859 0.3532 -0.7133 14dop C29 1886 5.177 0.908 5.228 -0.4177 0.0106 -0.2518 14dop H54 1887 5.101 0.834 5.202 1.6134 -1.7238 -1.4689 14dop H55 1888 5.188 0.911 5.337 -0.4020 -0.9759 -0.2205 14dop C30 1889 5.295 0.848 5.154 -0.0715 -0.3000 0.3741 14dop H56 1890 5.376 0.919 5.133 -0.9201 0.2126 -1.3199 14dop H57 1891 5.256 0.803 5.062 -1.1003 0.0854 0.5982 14dop C31 1892 5.347 0.741 5.250 -0.9518 0.6447 0.0536 14dop H58 1893 5.275 0.660 5.261 1.1518 -1.2600 0.5746 14dop H59 1894 5.370 0.784 5.348 0.9816 -3.1694 1.4484 14dop C32 1895 5.475 0.677 5.209 0.1009 0.2394 -0.4640 14dop H60 1896 5.516 0.608 5.283 4.1397 1.4237 -1.3604 14dop H61 1897 5.551 0.753 5.193 0.2723 0.0337 -0.6120 14dop C33 1898 5.463 0.598 5.073 0.0031 0.5542 -0.4663 14dop H62 1899 5.414 0.670 5.008 -1.4930 0.9995 1.0927 14dop H63 1900 5.397 0.514 5.096 0.0768 0.2366 -1.3733 14dop C34 1901 5.599 0.551 5.014 0.4542 0.4984 -0.3893 14dop H64 1902 5.589 0.506 4.915 1.6382 1.0283 -0.7718 14dop H65 1903 5.640 0.475 5.081 2.9092 0.9878 -1.2333 14dop C35 1904 5.695 0.670 5.010 -0.5293 0.5964 -0.2453 14dop H66 1905 5.753 0.670 5.102 -1.4460 -0.4239 0.3576 14dop C36 1906 5.714 0.749 4.900 0.1760 0.0038 0.2193 14dop H67 1907 5.788 0.828 4.908 1.4637 -1.1497 -0.1318 14dop C37 1908 5.632 0.745 4.779 -0.0412 -0.9504 0.5689 14dop H68 1909 5.546 0.678 4.777 -0.5126 -0.3950 1.6396 14dop H69 1910 5.689 0.693 4.702 0.7553 -1.9339 1.7681 14dop C38 1911 5.586 0.886 4.734 -0.3734 -0.1064 0.7184 14dop H70 1912 5.564 0.887 4.627 2.1987 -1.6492 0.0784 14dop H71 1913 5.672 0.953 4.742 -1.3823 1.5731 -1.5874 14dop C39 1914 5.474 0.942 4.819 0.3586 0.3929 0.2649 14dop H72 1915 5.523 0.977 4.910 0.9267 -3.2465 1.5612 14dop H73 1916 5.415 0.855 4.849 0.3378 0.9059 1.8039 14dop C40 1917 5.377 1.045 4.752 0.5033 0.3215 0.7281 14dop H74 1918 5.329 0.985 4.674 2.8033 -0.4160 -0.2112 14dop H75 1919 5.445 1.112 4.699 -0.7722 0.5219 -0.7331 14dop C41 1920 5.269 1.108 4.842 -0.1390 0.4439 -0.1242 14dop H76 1921 5.325 1.164 4.917 0.0286 1.0898 -0.7155 14dop H77 1922 5.204 1.033 4.887 0.1287 0.4166 0.2224 14dop C42 1923 5.190 1.212 4.760 1.1976 -0.2033 -0.2928 14dop H78 1924 5.158 1.167 4.666 0.4027 -0.1564 -0.0501 14dop H79 1925 5.264 1.289 4.736 1.1544 0.7346 2.2438 14dop C43 1926 5.073 1.258 4.848 -0.1104 0.4645 -0.0644 14dop H80 1927 5.113 1.303 4.939 -0.1061 -2.9428 1.7958 14dop H81 1928 5.010 1.175 4.881 -0.8147 2.0097 2.8048 14dop C44 1929 4.992 1.357 4.756 0.3393 -0.7254 -0.1149 14dop H82 1930 4.939 1.310 4.673 0.7393 -1.0115 -0.2139 14dop H83 1931 5.069 1.426 4.721 -1.5914 2.0043 0.7274 14dop H84 1932 4.913 1.409 4.812 0.6492 -1.6679 1.2636 15dop C18 1933 0.430 1.156 4.402 -0.4279 -0.8410 0.2954 15dop H31 1934 0.321 1.142 4.406 -0.4914 -0.2850 0.5345 15dop H32 1935 0.474 1.088 4.475 2.5599 -0.7471 -1.2710 15dop H33 1936 0.466 1.126 4.303 0.6533 0.8758 0.1292 15dop C17 1937 0.472 1.301 4.435 -0.1184 0.4538 -0.3722 15dop H29 1938 0.440 1.310 4.539 -1.1030 -4.5578 -0.0083 15dop H30 1939 0.579 1.319 4.423 -0.1210 -0.0777 -1.2515 15dop C16 1940 0.406 1.414 4.355 0.6012 0.4593 0.0217 15dop H27 1941 0.416 1.415 4.246 0.1276 1.3559 -0.0229 15dop H28 1942 0.298 1.402 4.361 0.4057 0.9918 -1.7970 15dop C15 1943 0.433 1.550 4.419 -0.0221 -0.1191 0.5224 15dop H25 1944 0.376 1.556 4.512 2.0658 -0.6180 1.9093 15dop H26 1945 0.539 1.565 4.443 0.1529 -1.4629 0.6406 15dop C14 1946 0.389 1.669 4.328 -0.0850 0.6486 0.0458 15dop H23 1947 0.455 1.672 4.241 0.1362 0.0545 0.1900 15dop H24 1948 0.291 1.653 4.283 0.6762 0.8903 -1.7843 15dop C13 1949 0.396 1.799 4.405 1.1526 0.9994 -0.2084 15dop H21 1950 0.355 1.877 4.340 -0.9366 1.1553 1.2031 15dop H22 1951 0.346 1.785 4.501 -1.5347 1.5704 -1.4262 15dop C12 1952 0.545 1.836 4.434 -0.6155 0.2866 0.5562 15dop H19 1953 0.598 1.754 4.482 1.4262 0.6540 -0.9437 15dop H20 1954 0.607 1.853 4.346 0.2371 -0.0655 1.0774 15dop C11 1955 0.573 1.954 4.526 -0.2174 0.7280 1.0259 15dop H17 1956 0.680 1.963 4.547 -0.8176 2.3991 3.8819 15dop H18 1957 0.547 2.051 4.482 3.0958 1.4371 0.3943 15dop C10 1958 0.506 1.950 4.662 0.1875 -0.3542 -0.7954 15dop H16 1959 0.579 1.933 4.742 0.1325 -0.5198 -0.7780 15dop C9 1960 0.387 1.998 4.687 -0.4345 0.2339 0.0188 15dop H15 1961 0.364 2.008 4.793 1.1188 1.6469 0.2727 15dop C8 1962 0.293 2.057 4.592 -0.4810 0.8889 0.2198 15dop H13 1963 0.321 2.037 4.489 -0.9957 0.7905 0.0923 15dop H14 1964 0.193 2.014 4.602 -0.3003 0.7294 1.4403 15dop C7 1965 0.288 2.213 4.614 0.2647 -0.1495 -0.3221 15dop H11 1966 0.393 2.243 4.624 0.1105 -0.0705 1.3666 15dop H12 1967 0.248 2.270 4.531 -1.7924 1.9722 1.9548 15dop C6 1968 0.224 2.250 4.751 -0.4679 -0.5732 0.0694 15dop H9 1969 0.123 2.210 4.759 -0.6408 -0.1645 -0.0839 15dop H10 1970 0.277 2.206 4.836 1.5391 1.9488 0.2594 15dop C5 1971 0.234 2.405 4.770 0.1255 0.4382 -0.0422 15dop H7 1972 0.332 2.451 4.755 -0.1223 0.4714 -1.7726 15dop H8 1973 0.175 2.454 4.693 -0.6070 0.7876 0.7279 15dop C4 1974 0.177 2.440 4.907 -0.4478 0.2835 -0.4833 15dop H5 1975 0.068 2.442 4.899 -0.4037 -0.0763 -1.2083 15dop H6 1976 0.212 2.363 4.977 0.0086 -0.3034 -1.3320 15dop C3 1977 0.215 2.579 4.955 -0.0573 -0.1781 0.5047 15dop H3 1978 0.323 2.589 4.969 0.0121 -2.0171 1.6234 15dop H4 1979 0.179 2.646 4.877 1.8393 1.3515 0.8552 15dop C2 1980 0.151 2.623 5.088 -0.4211 0.1806 -0.4146 15dop H1 1981 0.191 2.717 5.126 -0.1287 -1.1377 2.9812 15dop H2 1982 0.043 2.637 5.091 -0.3752 0.6450 2.9633 15dop C1 1983 0.171 2.529 5.206 0.0559 1.1523 0.4802 15dop O1 1984 0.082 2.470 5.269 0.2978 -0.7825 0.3216 15dop O7 1985 0.300 2.512 5.240 -0.5383 -0.0762 0.5476 15dop C26 1986 0.329 2.437 5.363 0.2176 0.3177 -0.0060 15dop H50 1987 0.252 2.463 5.436 -0.2061 -1.7976 0.3555 15dop H51 1988 0.319 2.330 5.344 -3.2121 0.3860 0.8340 15dop C25 1989 0.465 2.472 5.434 -0.0819 0.7026 0.0370 15dop C24 1990 0.479 2.611 5.492 -0.2857 -0.3927 -0.5705 15dop O4 1991 0.610 2.636 5.548 -0.5826 0.7118 0.3510 15dop P1 1992 0.659 2.560 5.686 -0.3177 -0.0592 -0.0763 15dop O2 1993 0.794 2.626 5.717 -0.4267 0.2569 0.0186 15dop O3 1994 0.583 2.572 5.815 0.7259 0.0565 -0.1707 15dop O5 1995 0.684 2.412 5.649 0.2452 -0.0126 0.6716 15dop C23 1996 0.811 2.368 5.608 -0.5168 -0.3150 0.8097 15dop C19 1997 0.813 2.208 5.606 0.4385 0.7032 0.0641 15dop N1 1998 0.790 2.151 5.745 0.5014 0.5133 0.1888 15dop C20 1999 0.828 2.008 5.730 -0.3256 0.8634 0.5791 15dop H36 2000 0.812 1.949 5.820 0.7635 -1.7696 -0.8295 15dop H37 2001 0.931 2.009 5.693 -0.4383 -0.8826 0.1502 15dop H38 2002 0.774 1.963 5.647 1.4113 1.0333 -0.7045 15dop C21 2003 0.647 2.145 5.792 0.0783 0.1279 0.3121 15dop H39 2004 0.599 2.243 5.802 -0.1650 -0.0803 1.2634 15dop H40 2005 0.631 2.096 5.888 -0.0092 0.1742 0.3238 15dop H41 2006 0.595 2.093 5.712 0.5018 -0.5330 0.4623 15dop C22 2007 0.867 2.227 5.849 0.3676 -0.1957 -0.6714 15dop H42 2008 0.815 2.318 5.881 0.4988 -0.4468 0.2770 15dop H43 2009 0.971 2.249 5.826 0.6795 -0.2887 0.5949 15dop H44 2010 0.873 2.157 5.932 3.1531 -0.5978 -1.1158 15dop H34 2011 0.738 2.161 5.542 -1.2733 -1.3442 3.2630 15dop H35 2012 0.914 2.176 5.580 0.2129 -0.3570 0.4206 15dop H45 2013 0.832 2.415 5.511 2.2061 1.0155 1.9226 15dop H46 2014 0.884 2.415 5.674 -0.7495 0.6758 0.3705 15dop H47 2015 0.453 2.675 5.407 -2.1447 -0.3115 0.0060 15dop H48 2016 0.412 2.623 5.578 -0.3692 -0.8014 -0.5736 15dop H49 2017 0.470 2.410 5.524 2.4517 -2.4334 -2.0442 15dop O6 2018 0.577 2.450 5.340 -0.6292 -0.2830 0.3865 15dop C27 2019 0.619 2.328 5.304 0.3394 0.6064 -0.6666 15dop O8 2020 0.573 2.226 5.351 0.0149 -0.2395 0.2427 15dop C28 2021 0.723 2.328 5.193 0.3348 0.8063 -0.0896 15dop H52 2022 0.782 2.236 5.196 0.3673 0.7970 -0.9141 15dop H53 2023 0.796 2.406 5.212 -1.1513 2.7688 -1.9512 15dop C29 2024 0.651 2.351 5.065 -0.5933 0.0796 -0.1831 15dop H54 2025 0.602 2.448 5.053 0.3969 0.4432 -1.5147 15dop H55 2026 0.562 2.288 5.058 -1.0026 0.0539 3.3081 15dop C30 2027 0.741 2.333 4.946 0.8953 -0.0720 0.2911 15dop H56 2028 0.760 2.226 4.936 1.7639 0.0857 0.2213 15dop H57 2029 0.843 2.363 4.969 1.5490 -2.3588 0.6409 15dop C31 2030 0.685 2.397 4.814 -0.1993 0.1885 -0.3896 15dop H58 2031 0.729 2.497 4.804 -1.1388 0.6596 0.0865 15dop H59 2032 0.578 2.411 4.826 0.1782 1.3561 2.2669 15dop C32 2033 0.715 2.313 4.691 0.3209 -0.4474 0.0319 15dop H60 2034 0.666 2.216 4.706 0.9524 -0.5934 1.3192 15dop H61 2035 0.821 2.296 4.671 0.3872 0.0943 -0.0842 15dop C33 2036 0.655 2.370 4.558 -0.1220 0.2798 0.4995 15dop H62 2037 0.650 2.479 4.557 -0.6016 0.2557 -0.0288 15dop H63 2038 0.553 2.340 4.536 -0.2239 -2.0626 3.4146 15dop C34 2039 0.741 2.333 4.429 0.2851 -0.2095 -0.1228 15dop H64 2040 0.737 2.225 4.417 2.0922 -0.4019 0.6254 15dop H65 2041 0.847 2.358 4.444 0.5133 -0.9710 -0.4382 15dop C35 2042 0.685 2.402 4.312 -0.1662 0.3679 0.7112 15dop H66 2043 0.714 2.507 4.313 -1.0211 0.6444 -1.0917 15dop C36 2044 0.624 2.340 4.211 0.4310 -0.2296 -0.4058 15dop H67 2045 0.597 2.403 4.127 1.6377 0.1360 -0.5369 15dop C37 2046 0.604 2.191 4.193 -1.0019 0.1023 0.1080 15dop H68 2047 0.679 2.134 4.248 -0.4490 0.1531 -0.5808 15dop H69 2048 0.616 2.172 4.086 0.9356 -3.6367 0.7968 15dop C38 2049 0.465 2.143 4.229 0.9563 0.2463 -0.0496 15dop H70 2050 0.428 2.185 4.323 -1.0392 -1.1547 -0.1519 15dop H71 2051 0.461 2.034 4.231 1.5349 0.1006 -2.9302 15dop C39 2052 0.355 2.190 4.129 0.1742 0.2164 -0.1969 15dop H72 2053 0.387 2.179 4.026 0.1674 0.3747 -0.2205 15dop H73 2054 0.318 2.292 4.143 -1.3975 -0.3235 -0.1581 15dop C40 2055 0.218 2.110 4.148 -0.2591 0.6336 -0.5760 15dop H74 2056 0.183 2.120 4.251 -1.5864 -0.8923 -0.8562 15dop H75 2057 0.247 2.005 4.137 -1.4051 0.2607 -0.1042 15dop C41 2058 0.101 2.151 4.057 -0.8472 -0.6608 0.5333 15dop H76 2059 0.030 2.069 4.060 -3.3980 1.4482 1.1208 15dop H77 2060 0.141 2.168 3.957 0.7154 1.0136 1.3626 15dop C42 2061 0.035 2.285 4.105 0.2797 -0.1737 -0.2761 15dop H78 2062 0.106 2.368 4.110 0.0048 -0.0287 3.1981 15dop H79 2063 -0.005 2.281 4.206 0.9483 -1.4932 -0.0334 15dop C43 2064 -0.071 2.329 3.995 -0.0794 0.1994 0.0310 15dop H80 2065 -0.140 2.246 3.978 2.1875 -1.6394 -0.7979 15dop H81 2066 -0.029 2.340 3.895 -1.7548 0.2401 -0.7002 15dop C44 2067 -0.142 2.459 4.024 0.1652 0.4821 -0.5496 15dop H82 2068 -0.188 2.499 3.933 -0.8577 -0.6429 -0.5530 15dop H83 2069 -0.075 2.528 4.075 1.5805 -1.5259 0.4609 15dop H84 2070 -0.227 2.428 4.085 0.3827 -0.1136 -0.5388 16dop C18 2071 0.958 1.907 4.521 0.2091 0.7116 -0.0329 16dop H31 2072 0.938 2.004 4.473 1.9407 2.0748 1.8313 16dop H32 2073 0.968 1.927 4.628 0.4362 -0.5876 0.2007 16dop H33 2074 0.873 1.839 4.514 1.9197 -1.5521 0.3209 16dop C17 2075 1.085 1.838 4.466 0.6228 -0.2968 -0.0033 16dop H29 2076 1.073 1.826 4.358 -1.2156 -3.1843 0.3929 16dop H30 2077 1.175 1.899 4.475 1.0386 -1.1991 2.9466 16dop C16 2078 1.105 1.700 4.528 0.7923 0.9082 0.4780 16dop H27 2079 1.208 1.670 4.510 0.3757 0.2640 -1.0157 16dop H28 2080 1.093 1.711 4.636 0.3352 -2.3406 0.8535 16dop C15 2081 1.016 1.584 4.475 -0.5313 -0.0370 0.8826 16dop H25 2082 0.909 1.601 4.476 -0.2942 1.6496 0.0582 16dop H26 2083 1.049 1.580 4.371 2.2920 -0.9241 1.7006 16dop C14 2084 1.041 1.445 4.545 -0.0079 0.2583 0.2718 16dop H23 2085 1.020 1.457 4.651 -0.8768 1.1849 0.0119 16dop H24 2086 0.968 1.369 4.518 0.1456 -0.2813 1.3237 16dop C13 2087 1.179 1.375 4.515 -0.4141 -0.5582 0.1712 16dop H21 2088 1.167 1.339 4.412 -0.0463 0.8831 -0.4034 16dop H22 2089 1.257 1.452 4.515 -1.4232 0.4850 0.9713 16dop C12 2090 1.218 1.260 4.609 0.0290 0.7350 -0.0987 16dop H19 2091 1.301 1.195 4.582 0.7464 1.8835 -0.7391 16dop H20 2092 1.232 1.299 4.710 -1.4466 0.8751 0.0777 16dop C11 2093 1.103 1.157 4.616 -0.1640 0.3785 -0.7081 16dop H17 2094 1.025 1.209 4.671 1.5011 0.6946 1.4627 16dop H18 2095 1.076 1.128 4.514 -2.6259 -3.9157 0.8817 16dop C10 2096 1.129 1.043 4.713 0.5447 0.7311 -0.9284 16dop H16 2097 1.154 0.949 4.665 2.8546 -0.0907 1.6630 16dop C9 2098 1.105 1.035 4.847 0.1280 -0.4488 0.3705 16dop H15 2099 1.129 0.942 4.897 -2.9592 -0.3520 2.2192 16dop C8 2100 1.081 1.149 4.937 -0.1380 0.0027 -0.1237 16dop H13 2101 1.026 1.228 4.887 0.6021 -0.7880 -2.2829 16dop H14 2102 1.009 1.111 5.010 -0.5233 0.6053 -0.1864 16dop C7 2103 1.214 1.198 4.994 0.3304 0.2657 0.4244 16dop H11 2104 1.261 1.117 5.049 1.5963 0.1704 -0.7691 16dop H12 2105 1.281 1.237 4.917 -1.5333 0.4616 -1.1728 16dop C6 2106 1.199 1.313 5.095 0.8305 0.5133 0.3498 16dop H9 2107 1.125 1.280 5.169 -0.7793 -0.6264 -1.6580 16dop H10 2108 1.289 1.312 5.156 1.9121 0.1875 -1.1935 16dop C5 2109 1.148 1.451 5.047 -0.3725 -0.1004 -0.1047 16dop H7 2110 1.074 1.445 4.967 -1.4374 0.7476 0.7763 16dop H8 2111 1.098 1.514 5.121 -0.4125 0.9220 -0.9654 16dop C4 2112 1.269 1.530 4.990 -0.3511 -0.4030 0.0393 16dop H5 2113 1.342 1.556 5.067 -4.0008 5.4312 2.2430 16dop H6 2114 1.324 1.462 4.925 1.3397 -1.6808 2.6562 16dop C3 2115 1.217 1.652 4.909 -0.1551 -0.5472 -0.6902 16dop H3 2116 1.156 1.615 4.826 0.5497 -1.6034 -0.7637 16dop H4 2117 1.151 1.719 4.964 0.8643 1.0175 -1.2879 16dop C2 2118 1.330 1.724 4.839 -0.1788 -0.0617 0.0846 16dop H1 2119 1.371 1.655 4.765 -1.4884 -0.5916 -0.1774 16dop H2 2120 1.285 1.806 4.784 2.6091 0.1642 -2.0776 16dop C1 2121 1.437 1.767 4.946 0.1367 0.0752 1.1649 16dop O1 2122 1.411 1.856 5.028 0.2500 0.4417 0.2348 16dop O7 2123 1.552 1.703 4.938 -0.0336 -0.2122 0.0308 16dop C26 2124 1.640 1.719 5.047 0.4138 0.0618 -0.2656 16dop H50 2125 1.655 1.825 5.064 -1.8330 0.3792 0.0250 16dop H51 2126 1.602 1.681 5.142 0.8111 0.8122 0.2065 16dop C25 2127 1.773 1.648 5.027 0.2558 -0.0420 0.3502 16dop C24 2128 1.867 1.645 5.149 0.1842 0.0451 -0.1240 16dop O4 2129 1.853 1.758 5.240 0.2436 -0.1290 -0.4203 16dop P1 2130 1.979 1.798 5.329 -0.2404 -0.0581 -0.0310 16dop O2 2131 1.945 1.885 5.443 0.1068 -0.1699 0.4795 16dop O3 2132 2.032 1.670 5.376 0.3104 -0.0154 -0.3355 16dop O5 2133 2.086 1.845 5.219 -0.2301 -0.0396 -0.6440 16dop C23 2134 2.062 1.966 5.140 -0.5232 0.2550 -1.0338 16dop C19 2135 2.192 2.040 5.095 0.1185 -0.4987 -0.2069 16dop N1 2136 2.269 2.108 5.208 -0.0696 -0.1144 -0.1621 16dop C20 2137 2.187 2.211 5.280 -0.2353 0.2600 0.2384 16dop H36 2138 2.117 2.156 5.344 0.0794 -1.2765 -0.6945 16dop H37 2139 2.132 2.277 5.213 0.6176 0.9274 0.1879 16dop H38 2140 2.259 2.276 5.330 -1.5539 2.4537 -0.6177 16dop C21 2141 2.384 2.183 5.159 -0.1529 -0.4622 -0.0975 16dop H39 2142 2.447 2.220 5.239 -1.3375 1.7258 -0.1040 16dop H40 2143 2.343 2.259 5.092 -1.8352 0.4133 1.8175 16dop H41 2144 2.444 2.119 5.094 -1.5508 0.1210 -2.0642 16dop C22 2145 2.316 2.017 5.315 0.4858 0.3941 -0.4666 16dop H42 2146 2.353 2.081 5.395 -0.3468 1.4291 -0.8755 16dop H43 2147 2.397 1.962 5.268 0.6952 0.1923 0.1285 16dop H44 2148 2.234 1.950 5.340 -0.3258 1.3288 -0.5445 16dop H34 2149 2.257 1.966 5.047 1.9656 0.4796 0.6664 16dop H35 2150 2.164 2.115 5.022 -0.3169 -2.2683 -1.9228 16dop H45 2151 1.989 1.934 5.065 -0.4715 -0.8597 -0.6301 16dop H46 2152 2.000 2.024 5.209 1.2519 -0.5049 1.2941 16dop H47 2153 1.846 1.554 5.206 0.3957 -0.8864 -1.5016 16dop H48 2154 1.974 1.636 5.128 0.8599 -1.3602 3.2825 16dop H49 2155 1.745 1.550 4.989 0.9909 -0.0715 -0.1323 16dop O6 2156 1.843 1.719 4.924 0.6931 -0.3725 0.2582 16dop C27 2157 1.941 1.662 4.855 -0.5180 0.1978 -0.4869 16dop O8 2158 1.992 1.555 4.893 -0.0705 0.2214 0.2332 16dop C28 2159 1.983 1.738 4.735 -0.0709 -0.0218 0.6816 16dop H52 2160 2.092 1.732 4.721 -0.3327 0.6832 -2.2368 16dop H53 2161 1.954 1.842 4.752 2.5520 1.1780 -1.4083 16dop C29 2162 1.910 1.691 4.610 -0.4336 -0.3664 0.1199 16dop H54 2163 1.804 1.708 4.625 -0.7178 -0.0842 -1.9641 16dop H55 2164 1.921 1.582 4.609 -1.9647 -0.5415 -0.0217 16dop C30 2165 1.948 1.763 4.485 0.6350 -0.3412 0.4983 16dop H56 2166 2.055 1.746 4.473 0.3300 -3.0522 1.0834 16dop H57 2167 1.916 1.867 4.498 -0.1647 -0.6914 1.4830 16dop C31 2168 1.875 1.712 4.354 0.2691 0.8633 -0.2372 16dop H58 2169 1.768 1.716 4.378 0.9167 -0.5644 3.7382 16dop H59 2170 1.888 1.604 4.345 0.2823 0.7686 0.8080 16dop C32 2171 1.912 1.803 4.233 1.2827 -0.4031 0.7045 16dop H60 2172 1.868 1.902 4.243 -2.8710 -1.9785 0.0298 16dop H61 2173 1.863 1.762 4.145 -0.4555 4.5627 -0.9921 16dop C33 2174 2.063 1.817 4.218 -0.4742 0.1411 0.3726 16dop H62 2175 2.097 1.714 4.221 1.4236 0.7141 -0.3426 16dop H63 2176 2.092 1.876 4.305 0.3369 -0.1199 0.2868 16dop C34 2177 2.104 1.892 4.091 -0.2288 0.9472 -0.1450 16dop H64 2178 2.082 1.998 4.105 -0.6834 1.3260 -3.0949 16dop H65 2179 2.040 1.859 4.009 1.1625 1.3145 -1.4493 16dop C35 2180 2.247 1.863 4.055 0.5529 0.4251 -0.3262 16dop H66 2181 2.259 1.777 3.990 -1.6545 1.6910 -2.6016 16dop C36 2182 2.359 1.922 4.091 0.0213 -0.2688 0.4389 16dop H67 2183 2.451 1.882 4.050 1.1511 0.5559 2.0335 16dop C37 2184 2.371 2.054 4.171 0.1817 -0.2208 -0.3116 16dop H68 2185 2.410 2.037 4.272 1.2907 0.2439 -0.6385 16dop H69 2186 2.270 2.093 4.182 -0.6011 -2.4149 0.7656 16dop C38 2187 2.471 2.155 4.118 0.4760 -0.3785 0.5374 16dop H70 2188 2.433 2.200 4.027 0.8636 -2.4965 -0.7370 16dop H71 2189 2.562 2.103 4.085 0.5883 0.9185 -1.3337 16dop C39 2190 2.503 2.271 4.210 0.5783 0.9061 -0.2246 16dop H72 2191 2.565 2.233 4.291 1.3436 -1.4169 -1.8163 16dop H73 2192 2.405 2.304 4.247 0.2747 -0.1342 -0.0932 16dop C40 2193 2.582 2.391 4.160 0.3533 0.0272 0.4642 16dop H74 2194 2.536 2.432 4.070 0.1105 -0.7837 0.2041 16dop H75 2195 2.685 2.374 4.129 0.1086 1.2542 -1.1568 16dop C41 2196 2.584 2.498 4.270 0.2702 -0.2126 0.2217 16dop H76 2197 2.680 2.551 4.266 0.6461 -0.8755 0.4642 16dop H77 2198 2.585 2.448 4.367 -1.2213 0.8036 0.8016 16dop C42 2199 2.468 2.600 4.269 0.0454 -0.8880 0.7908 16dop H78 2200 2.486 2.653 4.362 -0.2917 0.3923 0.1452 16dop H79 2201 2.369 2.555 4.277 -0.1782 -0.6078 -0.2658 16dop C43 2202 2.456 2.690 4.148 -0.1489 0.0385 0.3538 16dop H80 2203 2.373 2.756 4.173 1.0337 2.1310 -0.9160 16dop H81 2204 2.443 2.632 4.056 -1.7643 -0.8743 1.1208 16dop C44 2205 2.580 2.776 4.127 0.1594 -0.4804 0.7355 16dop H82 2206 2.660 2.713 4.087 -1.6808 -2.2086 -0.4132 16dop H83 2207 2.614 2.816 4.222 1.5786 -0.4163 0.2360 16dop H84 2208 2.565 2.854 4.052 2.6670 0.3827 1.0390 17dop C18 2209 1.644 1.688 2.957 -0.0802 0.1904 0.2644 17dop H31 2210 1.603 1.591 2.986 1.2234 -0.6421 -0.5786 17dop H32 2211 1.664 1.689 2.850 0.7362 -2.2281 0.3394 17dop H33 2212 1.566 1.763 2.972 -1.7517 -1.8929 2.7437 17dop C17 2213 1.770 1.731 3.030 0.2440 0.4229 0.2648 17dop H29 2214 1.843 1.650 3.027 -0.6356 -0.3687 -0.9898 17dop H30 2215 1.816 1.813 2.976 -2.0757 1.5476 -0.1297 17dop C16 2216 1.746 1.773 3.180 -0.6163 0.4848 -0.0693 17dop H27 2217 1.675 1.856 3.175 0.8576 1.7704 -0.4547 17dop H28 2218 1.693 1.695 3.235 0.9654 -1.2548 -0.9153 17dop C15 2219 1.880 1.813 3.249 -0.1522 0.2198 1.4094 17dop H25 2220 1.944 1.728 3.224 -0.7954 -0.1853 1.1252 17dop H26 2221 1.919 1.907 3.210 -0.1322 -0.0996 0.6413 17dop C14 2222 1.878 1.820 3.401 -0.4742 0.0376 -0.2663 17dop H23 2223 1.809 1.898 3.433 -0.1512 0.2146 0.0007 17dop H24 2224 1.846 1.726 3.447 -1.9107 0.6171 -0.0329 17dop C13 2225 2.023 1.866 3.453 0.7272 0.1225 -0.3415 17dop H21 2226 2.085 1.788 3.408 -0.7675 -0.5426 -1.3548 17dop H22 2227 2.054 1.963 3.415 1.6440 -0.4088 -0.9944 17dop C12 2228 2.024 1.861 3.608 0.1529 0.5323 0.1533 17dop H19 2229 1.960 1.942 3.644 -0.0854 0.5738 -0.3705 17dop H20 2230 1.982 1.765 3.637 -0.0183 0.7649 0.6977 17dop C11 2231 2.160 1.881 3.676 0.0274 0.4279 -0.5817 17dop H17 2232 2.136 1.910 3.779 -0.2967 -0.6882 -0.3313 17dop H18 2233 2.224 1.794 3.694 -1.8933 -0.5727 1.9239 17dop C10 2234 2.236 1.989 3.605 -0.5372 0.3241 -0.3352 17dop H16 2235 2.269 1.961 3.505 -1.0654 -3.7546 0.4318 17dop C9 2236 2.252 2.120 3.644 -0.0411 0.1812 -0.5618 17dop H15 2237 2.295 2.196 3.579 -0.8111 0.6064 -0.5950 17dop C8 2238 2.212 2.170 3.779 -0.1780 -0.1152 -0.1605 17dop H13 2239 2.197 2.099 3.862 0.8185 -0.0207 0.1160 17dop H14 2240 2.294 2.236 3.809 -0.8036 -0.7094 3.3396 17dop C7 2241 2.084 2.259 3.768 -0.5351 0.5957 0.3929 17dop H11 2242 2.106 2.332 3.689 1.0035 1.3641 1.4560 17dop H12 2243 1.994 2.200 3.749 -0.1530 -0.1434 0.8414 17dop C6 2244 2.053 2.347 3.888 -0.5825 -0.1370 0.6690 17dop H9 2245 2.123 2.428 3.909 -2.6224 1.7742 0.5330 17dop H10 2246 1.966 2.406 3.855 0.1002 0.7309 0.3767 17dop C5 2247 2.022 2.256 4.011 0.1267 0.0970 0.6952 17dop H7 2248 1.961 2.171 3.980 -0.8495 0.4022 1.7037 17dop H8 2249 2.122 2.219 4.035 -0.0706 -0.6068 0.4547 17dop C4 2250 1.969 2.339 4.126 -0.3011 0.5966 0.0718 17dop H5 2251 2.020 2.435 4.136 -0.1557 0.3029 3.0103 17dop H6 2252 1.861 2.337 4.112 0.0343 -0.8175 -3.2516 17dop C3 2253 1.998 2.261 4.257 -0.0156 -0.0865 0.1550 17dop H3 2254 1.974 2.155 4.259 -0.0468 -0.1205 -1.0114 17dop H4 2255 2.104 2.264 4.281 0.0978 -0.1556 -0.3243 17dop C2 2256 1.920 2.325 4.377 -0.4690 -0.1023 0.2787 17dop H1 2257 1.954 2.429 4.388 0.8039 -0.3554 -0.9477 17dop H2 2258 1.815 2.316 4.350 -0.1889 -0.3020 -0.7701 17dop C1 2259 1.963 2.256 4.511 0.4821 -0.1471 0.0691 17dop O1 2260 2.019 2.147 4.524 0.0299 -0.0882 0.6402 17dop O7 2261 1.945 2.336 4.618 -0.0398 0.1999 -0.6325 17dop C26 2262 1.964 2.280 4.755 -0.0450 -0.0072 0.2024 17dop H50 2263 1.901 2.195 4.779 1.1776 -1.0669 -0.2198 17dop H51 2264 2.065 2.240 4.771 -0.0918 -0.1960 0.0143 17dop C25 2265 1.936 2.401 4.848 0.5844 0.1945 0.1383 17dop C24 2266 1.966 2.384 4.992 0.1981 -0.1746 0.3872 17dop O4 2267 1.905 2.267 5.054 0.4735 -0.4752 0.7486 17dop P1 2268 1.801 2.280 5.172 0.1398 -0.3979 0.3207 17dop O2 2269 1.869 2.353 5.284 -0.3008 0.6151 0.6013 17dop O3 2270 1.685 2.368 5.148 -0.1233 -0.1086 0.2313 17dop O5 2271 1.774 2.130 5.196 -0.2205 0.0403 0.4349 17dop C23 2272 1.697 2.086 5.310 0.1613 -1.1774 -0.0901 17dop C19 2273 1.553 2.152 5.298 -1.1399 0.1192 0.8745 17dop N1 2274 1.461 2.104 5.401 -0.1427 0.4688 -0.1211 17dop C20 2275 1.326 2.167 5.373 0.1135 -0.4168 -0.2177 17dop H36 2276 1.335 2.276 5.373 -1.6657 -0.2043 -2.2357 17dop H37 2277 1.253 2.139 5.448 -0.7192 -0.1189 -0.8991 17dop H38 2278 1.295 2.131 5.274 -0.9181 -0.7303 0.2079 17dop C21 2279 1.502 2.134 5.543 0.6688 0.1456 -1.0431 17dop H39 2280 1.514 2.242 5.550 -1.2987 0.3768 -0.5615 17dop H40 2281 1.585 2.070 5.574 -0.8755 -1.4713 -0.1137 17dop H41 2282 1.415 2.102 5.600 0.1174 0.1750 -1.8647 17dop C22 2283 1.446 1.953 5.377 0.3237 0.3443 -0.6936 17dop H42 2284 1.359 1.913 5.430 1.7242 -3.9034 -1.2760 17dop H43 2285 1.542 1.917 5.414 0.2762 -0.0594 -0.9589 17dop H44 2286 1.433 1.928 5.272 1.2996 -1.5262 -0.4132 17dop H34 2287 1.567 2.260 5.303 0.8431 -0.0193 -0.6900 17dop H35 2288 1.503 2.130 5.204 -0.4290 -0.9243 0.7195 17dop H45 2289 1.702 1.978 5.325 0.8023 -1.1790 -0.3076 17dop H46 2290 1.751 2.129 5.394 1.4002 -1.9362 -0.4714 17dop H47 2291 2.072 2.357 5.000 0.4410 0.6568 0.0594 17dop H48 2292 1.947 2.474 5.051 1.0698 0.1719 0.1457 17dop H49 2293 1.990 2.492 4.823 -2.8499 2.6020 0.8254 17dop O6 2294 1.791 2.429 4.840 0.2146 0.4169 -0.1454 17dop C27 2295 1.742 2.552 4.867 0.7674 -0.0476 -0.0489 17dop O8 2296 1.812 2.638 4.916 0.1726 0.0978 -0.1199 17dop C28 2297 1.589 2.569 4.838 -0.2881 -0.0037 -0.2060 17dop H52 2298 1.541 2.604 4.930 -1.2808 0.5540 -0.9081 17dop H53 2299 1.549 2.468 4.826 -1.3409 0.5790 -2.1439 17dop C29 2300 1.568 2.639 4.698 0.1053 0.7606 0.3309 17dop H54 2301 1.629 2.729 4.688 1.8224 -0.5119 -1.5280 17dop H55 2302 1.463 2.666 4.687 -0.0487 0.4762 1.0869 17dop C30 2303 1.603 2.544 4.574 0.0263 -0.4709 0.1452 17dop H56 2304 1.591 2.439 4.602 0.3434 -1.5594 -3.3367 17dop H57 2305 1.709 2.547 4.546 -0.0973 1.4771 -0.2608 17dop C31 2306 1.523 2.584 4.445 -0.2742 -0.5870 0.7117 17dop H58 2307 1.562 2.663 4.381 -1.0924 -0.7708 -0.0231 17dop H59 2308 1.432 2.632 4.481 1.5637 1.6372 2.7699 17dop C32 2309 1.490 2.466 4.354 -0.6463 0.9623 -0.7200 17dop H60 2310 1.449 2.390 4.420 -1.8575 2.5705 0.4680 17dop H61 2311 1.580 2.427 4.305 0.7851 3.1793 -0.0160 17dop C33 2312 1.391 2.487 4.241 -0.0678 -0.1465 -0.2651 17dop H62 2313 1.441 2.517 4.149 -0.5388 0.4300 -0.3433 17dop H63 2314 1.316 2.564 4.258 0.5709 0.4388 -0.0830 17dop C34 2315 1.326 2.349 4.205 0.4150 0.6692 -0.2217 17dop H64 2316 1.324 2.285 4.293 -0.3932 -1.1386 -1.4920 17dop H65 2317 1.385 2.303 4.125 -0.0681 0.8581 -0.6926 17dop C35 2318 1.183 2.366 4.159 -0.4767 -0.7371 0.2661 17dop H66 2319 1.177 2.446 4.085 2.9188 0.3835 1.0066 17dop C36 2320 1.070 2.301 4.181 0.0699 -0.5283 -0.3417 17dop H67 2321 0.979 2.341 4.137 0.6015 1.7791 0.4799 17dop C37 2322 1.057 2.169 4.254 -0.1813 -0.4547 -1.0231 17dop H68 2323 0.955 2.146 4.285 0.4080 0.5190 2.0132 17dop H69 2324 1.120 2.173 4.343 0.5429 2.4363 -1.5805 17dop C38 2325 1.118 2.070 4.155 -0.2529 0.2627 0.2031 17dop H70 2326 1.157 1.982 4.207 -0.7060 0.3421 0.6785 17dop H71 2327 1.194 2.114 4.090 1.0750 1.4197 2.4199 17dop C39 2328 1.010 2.019 4.054 0.3898 -0.3558 0.3085 17dop H72 2329 1.054 2.012 3.954 2.3112 -1.1978 1.1535 17dop H73 2330 0.924 2.087 4.060 1.6268 1.2617 0.5391 17dop C40 2331 0.954 1.878 4.086 0.3168 -0.3184 0.8047 17dop H74 2332 0.895 1.885 4.178 1.4033 -2.2411 1.7185 17dop H75 2333 1.038 1.808 4.092 0.6457 0.1841 3.0160 17dop C41 2334 0.842 1.821 3.988 -0.0178 -0.9584 -0.0592 17dop H76 2335 0.882 1.834 3.888 1.5427 -2.1309 0.3760 17dop H77 2336 0.748 1.877 3.988 0.8830 0.6163 -0.6142 17dop C42 2337 0.808 1.679 4.012 0.3409 -0.1600 0.2730 17dop H78 2338 0.898 1.617 4.017 0.1059 -0.4255 1.5683 17dop H79 2339 0.750 1.644 3.926 -0.9794 -2.0155 1.8058 17dop C43 2340 0.728 1.655 4.142 0.2862 -0.4333 -0.3984 17dop H80 2341 0.629 1.700 4.128 0.7851 -0.0061 -3.2661 17dop H81 2342 0.770 1.715 4.222 0.8057 0.2299 -1.1444 17dop C44 2343 0.731 1.511 4.182 -0.5317 -0.3210 -0.0110 17dop H82 2344 0.645 1.486 4.243 -1.9026 1.1171 -1.2670 17dop H83 2345 0.820 1.483 4.239 1.0531 2.0240 -1.1315 17dop H84 2346 0.721 1.444 4.096 -0.5168 0.8889 -0.9851 18dop C18 2347 4.544 1.108 4.169 0.2160 0.8860 -0.2918 18dop H31 2348 4.594 1.015 4.196 0.0002 0.8249 -0.0994 18dop H32 2349 4.552 1.180 4.251 -0.2532 1.2567 -0.5679 18dop H33 2350 4.589 1.149 4.079 -2.8734 0.3155 -2.2485 18dop C17 2351 4.398 1.075 4.133 0.0474 0.0232 -0.3283 18dop H29 2352 4.340 1.156 4.089 -0.2415 0.1421 0.2658 18dop H30 2353 4.396 1.005 4.048 -0.0262 -1.7756 1.0817 18dop C16 2354 4.327 1.015 4.255 0.1161 0.4309 0.1767 18dop H27 2355 4.383 0.928 4.289 2.0406 1.9160 1.0042 18dop H28 2356 4.317 1.089 4.334 0.4327 -0.5659 1.1795 18dop C15 2357 4.189 0.969 4.218 0.3359 0.7567 -0.5801 18dop H25 2358 4.134 1.063 4.205 1.7302 1.4760 -1.5514 18dop H26 2359 4.199 0.913 4.125 0.0286 0.9342 -0.7246 18dop C14 2360 4.119 0.871 4.315 0.0625 0.7986 0.0525 18dop H23 2361 4.190 0.793 4.343 2.2542 2.3856 -0.7854 18dop H24 2362 4.097 0.926 4.407 -3.7591 -0.0999 -0.1628 18dop C13 2363 3.992 0.816 4.253 0.5277 0.2600 -0.5524 18dop H21 2364 3.927 0.900 4.225 -0.1609 -0.0600 0.0465 18dop H22 2365 4.016 0.760 4.163 -1.4627 -0.1909 -0.8490 18dop C12 2366 3.910 0.728 4.348 -0.3381 -0.2852 -0.3099 18dop H19 2367 3.971 0.649 4.392 -0.0169 1.0707 1.7841 18dop H20 2368 3.872 0.787 4.432 1.0214 -0.4312 0.4418 18dop C11 2369 3.793 0.660 4.262 1.1042 0.2755 0.0789 18dop H17 2370 3.832 0.617 4.169 -1.4360 -0.9081 -0.5338 18dop H18 2371 3.770 0.569 4.318 -2.7578 1.6994 1.1470 18dop C10 2372 3.667 0.740 4.247 0.1577 -0.1329 0.2532 18dop H16 2373 3.664 0.790 4.150 -1.0164 -0.9920 -0.1740 18dop C9 2374 3.578 0.756 4.342 0.0206 -0.1765 0.6013 18dop H15 2375 3.490 0.817 4.321 -1.6288 -2.0326 1.6956 18dop C8 2376 3.583 0.699 4.483 -0.0384 -0.0656 0.2089 18dop H13 2377 3.490 0.645 4.498 -0.9607 1.3183 -0.3040 18dop H14 2378 3.665 0.627 4.487 -0.4925 -0.7732 -1.9958 18dop C7 2379 3.591 0.806 4.587 -0.0213 0.6310 0.5381 18dop H11 2380 3.679 0.869 4.573 0.0770 0.7325 1.5643 18dop H12 2381 3.504 0.872 4.586 0.0941 0.7778 0.1197 18dop C6 2382 3.603 0.739 4.724 -0.0334 0.2136 -0.2077 18dop H9 2383 3.507 0.724 4.773 0.6720 2.2040 1.9712 18dop H10 2384 3.656 0.645 4.709 -1.0350 -0.5483 0.8626 18dop C5 2385 3.690 0.818 4.824 -0.1837 -0.2444 -0.2027 18dop H7 2386 3.718 0.752 4.907 -0.0797 -0.8542 -0.7100 18dop H8 2387 3.790 0.829 4.782 -0.2067 1.0655 0.0515 18dop C4 2388 3.629 0.945 4.873 -0.1147 -0.0481 -0.5982 18dop H5 2389 3.605 1.006 4.786 2.6449 0.5491 -1.0486 18dop H6 2390 3.530 0.925 4.914 -0.2806 -0.0393 -0.9875 18dop C3 2391 3.717 1.025 4.975 0.3961 0.0083 0.4075 18dop H3 2392 3.709 0.984 5.076 1.3473 0.3709 0.6351 18dop H4 2393 3.822 1.014 4.946 0.1607 3.0051 -2.2399 18dop C2 2394 3.674 1.171 4.974 0.8405 -0.1919 0.1414 18dop H1 2395 3.675 1.211 4.872 -2.1939 2.2480 0.9272 18dop H2 2396 3.567 1.181 4.994 0.6208 3.6724 -1.9863 18dop C1 2397 3.750 1.262 5.069 0.4003 0.1259 0.8333 18dop O1 2398 3.863 1.245 5.111 0.9531 0.0949 -0.0045 18dop O7 2399 3.665 1.365 5.108 0.3544 0.1144 -0.1161 18dop C26 2400 3.704 1.456 5.208 -0.0098 -0.0698 -0.1190 18dop H50 2401 3.625 1.504 5.265 -0.5466 -2.9697 1.7841 18dop H51 2402 3.764 1.399 5.279 1.5813 1.0858 -0.4807 18dop C25 2403 3.792 1.568 5.153 -0.9785 0.3176 0.8340 18dop C24 2404 3.841 1.659 5.271 -0.1012 0.1484 0.5558 18dop O4 2405 3.741 1.689 5.379 0.3439 0.2258 0.3846 18dop P1 2406 3.792 1.758 5.511 0.2958 0.0113 0.1864 18dop O2 2407 3.838 1.898 5.494 -0.5002 0.1869 -0.2570 18dop O3 2408 3.683 1.756 5.618 0.7577 0.3909 0.2959 18dop O5 2409 3.909 1.652 5.543 0.4172 -0.4418 -0.5147 18dop C23 2410 3.966 1.649 5.679 -0.4951 0.4459 -0.5052 18dop C19 2411 4.060 1.526 5.677 0.4230 -0.2618 -0.0143 18dop N1 2412 4.145 1.490 5.798 0.0536 -0.2906 -0.5009 18dop C20 2413 4.230 1.373 5.756 -0.1392 -0.0883 -0.1698 18dop H36 2414 4.167 1.284 5.755 1.3802 -1.2317 1.3702 18dop H37 2415 4.309 1.361 5.831 0.8185 -0.0389 -1.1487 18dop H38 2416 4.282 1.384 5.661 1.2548 -2.9477 0.1605 18dop C21 2417 4.062 1.455 5.911 -0.0274 0.7289 0.3226 18dop H39 2418 4.126 1.410 5.987 0.9866 -1.1927 -1.5543 18dop H40 2419 3.990 1.379 5.878 0.5984 -0.5956 1.8897 18dop H41 2420 4.027 1.554 5.941 1.2803 2.2160 -2.6312 18dop C22 2421 4.234 1.603 5.850 0.3600 -0.6603 0.5224 18dop H42 2422 4.177 1.691 5.879 1.0724 0.5686 -1.5900 18dop H43 2423 4.313 1.617 5.776 -0.4082 -1.8430 -0.5622 18dop H44 2424 4.281 1.557 5.938 1.0445 0.6386 0.8633 18dop H34 2425 4.004 1.435 5.656 3.1978 -1.9171 -0.7687 18dop H35 2426 4.141 1.546 5.607 1.0428 0.7740 0.9675 18dop H45 2427 4.020 1.741 5.705 -0.6924 0.6038 -0.6552 18dop H46 2428 3.888 1.644 5.755 0.4166 2.0350 0.6042 18dop H47 2429 3.926 1.609 5.318 0.9823 0.5565 -0.8695 18dop H48 2430 3.867 1.755 5.226 -1.3429 -0.0202 -0.5953 18dop H49 2431 3.872 1.514 5.102 -1.3037 0.3383 0.2944 18dop O6 2432 3.741 1.663 5.054 -0.5106 0.3021 0.3750 18dop C27 2433 3.621 1.721 5.069 -0.2106 -1.1216 0.4296 18dop O8 2434 3.542 1.694 5.151 -0.1786 0.1338 -0.0360 18dop C28 2435 3.599 1.820 4.953 0.0950 -0.6525 -0.4969 18dop H52 2436 3.551 1.778 4.864 1.2100 1.8138 -2.3894 18dop H53 2437 3.698 1.856 4.925 -0.6481 2.2796 0.3397 18dop C29 2438 3.511 1.940 4.988 0.1428 0.1989 -0.1602 18dop H54 2439 3.554 1.987 5.077 -0.2035 2.5446 -1.1597 18dop H55 2440 3.412 1.899 5.011 0.1364 -0.0879 -0.6871 18dop C30 2441 3.518 2.049 4.886 -0.3849 -0.1938 0.0556 18dop H56 2442 3.508 2.013 4.784 1.5334 0.6096 -0.4725 18dop H57 2443 3.624 2.076 4.888 -0.9288 2.1160 1.2741 18dop C31 2444 3.438 2.176 4.927 0.0840 -0.1512 0.2737 18dop H58 2445 3.453 2.253 4.852 -1.5191 1.2909 1.3576 18dop H59 2446 3.471 2.215 5.024 0.1910 1.3872 -0.3541 18dop C32 2447 3.287 2.142 4.923 0.2898 -0.2966 0.2809 18dop H60 2448 3.229 2.198 4.997 0.7670 -2.6708 2.5971 18dop H61 2449 3.276 2.039 4.956 -2.1662 -0.1537 0.0720 18dop C33 2450 3.218 2.159 4.786 0.5010 -0.8550 0.2053 18dop H62 2451 3.120 2.111 4.792 -0.1678 0.4510 -0.1462 18dop H63 2452 3.263 2.108 4.700 -2.6630 -3.2848 -0.2015 18dop C34 2453 3.184 2.307 4.756 -0.5628 -0.0046 0.1817 18dop H64 2454 3.260 2.366 4.806 -0.8553 -0.7821 1.6181 18dop H65 2455 3.090 2.324 4.809 -0.4662 0.7311 0.1235 18dop C35 2456 3.183 2.312 4.603 -0.4284 -0.4197 0.0017 18dop H66 2457 3.115 2.235 4.567 -0.1513 -0.6796 0.0362 18dop C36 2458 3.253 2.397 4.522 -0.6138 -0.0625 0.2527 18dop H67 2459 3.232 2.386 4.416 1.7965 -0.1099 -0.2770 18dop C37 2460 3.366 2.492 4.576 0.0490 -0.3833 0.3548 18dop H68 2461 3.385 2.482 4.683 0.8630 -1.1364 0.1597 18dop H69 2462 3.345 2.596 4.553 0.0844 -0.5275 -0.3433 18dop C38 2463 3.498 2.460 4.508 0.5529 -0.6016 -0.3383 18dop H70 2464 3.569 2.538 4.536 -1.4051 0.6961 1.2817 18dop H71 2465 3.482 2.452 4.401 -1.8371 -2.2897 0.0677 18dop C39 2466 3.556 2.332 4.562 0.2751 -0.7914 0.4916 18dop H72 2467 3.480 2.254 4.557 0.4110 -1.1721 3.1278 18dop H73 2468 3.584 2.341 4.667 -0.2522 -1.3430 0.6831 18dop C40 2469 3.669 2.269 4.478 -0.0621 0.4158 0.4256 18dop H74 2470 3.751 2.335 4.450 -0.6366 0.3060 -1.7180 18dop H75 2471 3.634 2.232 4.381 0.1216 -0.5276 0.7105 18dop C41 2472 3.718 2.138 4.540 -0.7466 0.3988 -0.0000 18dop H76 2473 3.766 2.075 4.465 -0.4888 -0.0052 0.4961 18dop H77 2474 3.637 2.089 4.595 0.3620 0.3242 1.6158 18dop C42 2475 3.839 2.175 4.631 0.6992 -0.8633 -0.4461 18dop H78 2476 3.800 2.228 4.718 -0.4551 -0.6239 -1.0872 18dop H79 2477 3.905 2.238 4.572 1.6618 0.5151 1.9467 18dop C43 2478 3.907 2.044 4.678 0.0207 -0.3337 0.6752 18dop H80 2479 4.001 2.033 4.622 -0.6001 -0.6700 -0.3390 18dop H81 2480 3.841 1.957 4.664 0.8355 -0.8281 -0.2606 18dop C44 2481 3.944 2.047 4.828 0.1266 -0.0165 -0.2918 18dop H82 2482 3.872 2.080 4.904 -0.7815 0.8659 -1.4982 18dop H83 2483 4.041 2.096 4.839 0.3011 -0.8577 2.9709 18dop H84 2484 3.953 1.944 4.863 -2.8098 0.4083 2.1012 19dop C18 2485 3.321 2.279 4.142 0.6574 0.7224 -0.3667 19dop H31 2486 3.212 2.275 4.144 0.6820 -0.4396 -0.8316 19dop H32 2487 3.354 2.325 4.049 1.7862 2.0559 0.6487 19dop H33 2488 3.367 2.347 4.214 0.3824 -1.3633 1.8795 19dop C17 2489 3.377 2.138 4.159 -0.5318 -0.0197 -0.1736 19dop H29 2490 3.343 2.075 4.077 -1.9056 0.8186 -0.2782 19dop H30 2491 3.486 2.148 4.161 -0.5343 0.4481 3.0303 19dop C16 2492 3.339 2.080 4.297 0.3037 -0.5621 -0.0601 19dop H27 2493 3.350 2.153 4.377 0.1986 0.8067 -1.2634 19dop H28 2494 3.232 2.060 4.291 -0.0317 -0.4226 3.5441 19dop C15 2495 3.410 1.949 4.328 0.0229 -0.0030 0.1495 19dop H25 2496 3.384 1.865 4.264 0.0936 -0.7376 1.0619 19dop H26 2497 3.517 1.966 4.311 0.1446 -0.4719 0.4253 19dop C14 2498 3.382 1.902 4.471 -0.2958 -0.5250 -0.1466 19dop H23 2499 3.415 1.965 4.553 -3.1130 -0.2977 0.9122 19dop H24 2500 3.273 1.906 4.482 -0.5128 -0.0837 -1.9901 19dop C13 2501 3.424 1.758 4.493 0.2872 0.2642 0.2565 19dop H21 2502 3.388 1.715 4.587 1.0253 1.3385 1.0400 19dop H22 2503 3.388 1.694 4.412 2.2312 0.0342 -0.4659 19dop C12 2504 3.573 1.751 4.515 0.3409 -0.5490 -0.2494 19dop H19 2505 3.620 1.800 4.429 0.4287 0.6636 0.4735 19dop H20 2506 3.596 1.804 4.608 -0.8105 1.3226 -0.9758 19dop C11 2507 3.629 1.608 4.518 -0.6396 -0.1885 0.8121 19dop H17 2508 3.596 1.552 4.430 1.6830 0.6300 -0.6673 19dop H18 2509 3.737 1.608 4.506 -0.8787 1.2095 -2.3947 19dop C10 2510 3.604 1.532 4.646 0.0384 0.1830 0.3273 19dop H16 2511 3.498 1.517 4.667 0.0358 1.1058 1.0452 19dop C9 2512 3.691 1.514 4.743 -0.2954 1.3123 0.3047 19dop H15 2513 3.657 1.468 4.835 0.2768 1.1383 0.4363 19dop C8 2514 3.842 1.519 4.739 0.1225 -0.2804 0.1605 19dop H13 2515 3.879 1.475 4.833 -0.3788 0.9037 0.9344 19dop H14 2516 3.875 1.454 4.658 -0.9172 0.7504 -1.1175 19dop C7 2517 3.903 1.663 4.728 -0.7726 0.2804 0.2894 19dop H11 2518 3.909 1.697 4.624 -1.0102 0.0747 0.2048 19dop H12 2519 3.848 1.735 4.790 -1.1308 -0.1715 0.4961 19dop C6 2520 4.051 1.673 4.785 0.2170 0.0955 0.0961 19dop H9 2521 4.049 1.708 4.889 0.4087 0.8404 -0.1347 19dop H10 2522 4.084 1.569 4.786 1.7238 0.5084 2.7578 19dop C5 2523 4.148 1.766 4.708 -0.1376 0.0803 0.3061 19dop H7 2524 4.130 1.736 4.604 5.2762 -0.3111 -0.8347 19dop H8 2525 4.121 1.871 4.717 -0.4225 0.1678 -1.2891 19dop C4 2526 4.299 1.752 4.747 0.5939 -0.1511 -0.2255 19dop H5 2527 4.302 1.772 4.854 0.9379 -0.6804 -0.1283 19dop H6 2528 4.330 1.647 4.741 -1.2126 -0.6732 -1.4050 19dop C3 2529 4.387 1.850 4.666 -0.1326 0.1546 0.4611 19dop H3 2530 4.391 1.823 4.560 0.1779 -0.2550 0.5715 19dop H4 2531 4.341 1.949 4.680 -1.1015 -0.4392 1.6048 19dop C2 2532 4.530 1.853 4.706 -0.2685 0.4727 0.3934 19dop H1 2533 4.572 1.755 4.682 -0.2110 0.5730 0.0894 19dop H2 2534 4.576 1.934 4.650 -0.2275 0.8866 1.0240 19dop C1 2535 4.560 1.874 4.850 0.0339 -0.2037 0.0062 19dop O1 2536 4.545 1.976 4.912 -0.5195 -0.3514 0.2530 19dop O7 2537 4.588 1.750 4.905 0.2868 0.0424 0.2766 19dop C26 2538 4.608 1.734 5.045 -0.0470 0.0155 0.1202 19dop H50 2539 4.665 1.642 5.060 -1.1880 -1.3431 -3.0620 19dop H51 2540 4.656 1.830 5.065 2.3532 -1.2032 0.5956 19dop C25 2541 4.476 1.728 5.128 0.0567 -0.4359 0.6552 19dop C24 2542 4.513 1.729 5.280 0.1383 -0.6155 0.3152 19dop O4 2543 4.394 1.767 5.350 -0.3633 -0.6416 -0.5341 19dop P1 2544 4.371 1.716 5.496 0.3452 0.0644 -0.1128 19dop O2 2545 4.341 1.571 5.512 -0.2458 0.2269 0.0105 19dop O3 2546 4.484 1.724 5.596 0.6921 0.0070 -0.0949 19dop O5 2547 4.257 1.812 5.546 0.3603 0.2485 -0.0982 19dop C23 2548 4.285 1.957 5.543 0.6759 0.4896 0.3316 19dop C19 2549 4.146 2.024 5.558 0.1042 -0.1156 -0.1283 19dop N1 2550 4.132 2.173 5.534 0.0863 -0.2915 -0.0331 19dop C20 2551 3.981 2.199 5.539 -0.4710 -0.2154 0.2151 19dop H36 2552 3.939 2.146 5.625 1.7645 0.7542 2.0187 19dop H37 2553 3.926 2.164 5.452 -1.6743 1.6077 0.1595 19dop H38 2554 3.963 2.307 5.540 -2.4054 -0.4915 0.4458 19dop C21 2555 4.173 2.217 5.397 0.4418 -0.3430 0.0510 19dop H39 2556 4.120 2.165 5.317 1.7450 -1.0643 -0.3641 19dop H40 2557 4.281 2.204 5.393 0.4330 -0.0700 -2.1076 19dop H41 2558 4.146 2.320 5.372 1.0316 -0.6647 -2.1143 19dop C22 2559 4.209 2.246 5.645 -0.1314 -0.0589 0.3545 19dop H42 2560 4.199 2.353 5.624 -3.1915 -0.2421 0.4029 19dop H43 2561 4.309 2.207 5.625 -1.4179 -2.2895 -2.4323 19dop H44 2562 4.175 2.222 5.746 2.1460 -0.1098 1.1642 19dop H34 2563 4.066 1.977 5.499 -2.7742 1.8255 1.9729 19dop H35 2564 4.110 2.004 5.659 1.8051 -1.6756 0.2391 19dop H45 2565 4.342 1.987 5.631 -0.3970 0.6770 0.9880 19dop H46 2566 4.333 1.988 5.450 2.4526 0.0300 1.0636 19dop H47 2567 4.547 1.634 5.321 0.4628 0.3321 2.3904 19dop H48 2568 4.590 1.802 5.306 0.2916 -1.1050 1.2815 19dop H49 2569 4.417 1.812 5.090 1.3783 -0.5571 -1.9197 19dop O6 2570 4.416 1.599 5.088 -0.1097 -0.1476 0.1388 19dop C27 2571 4.283 1.592 5.106 0.2143 0.4144 -0.4392 19dop O8 2572 4.201 1.680 5.114 0.5164 -0.3098 -0.0877 19dop C28 2573 4.232 1.448 5.120 -0.1938 0.8191 -0.1102 19dop H52 2574 4.170 1.431 5.209 2.1262 -0.8976 1.3089 19dop H53 2575 4.320 1.387 5.143 0.1130 1.2956 -0.0234 19dop C29 2576 4.161 1.386 5.002 -0.1740 -0.0509 0.5958 19dop H54 2577 4.199 1.437 4.914 0.3519 -1.4700 -0.0238 19dop H55 2578 4.054 1.409 5.007 0.1681 1.9272 -0.4973 19dop C30 2579 4.187 1.233 4.995 0.0517 0.7192 -0.2899 19dop H56 2580 4.157 1.183 5.087 1.2269 -2.5098 -1.5202 19dop H57 2581 4.292 1.205 4.982 -0.0172 1.1015 -1.9887 19dop C31 2582 4.113 1.161 4.884 0.2308 0.1961 -0.0253 19dop H58 2583 4.009 1.157 4.919 0.1690 0.8603 -0.1128 19dop H59 2584 4.149 1.059 4.869 -2.2118 -0.7057 -0.2060 19dop C32 2585 4.100 1.235 4.748 -0.1690 -0.0058 -0.4759 19dop H60 2586 4.192 1.290 4.726 -2.1126 3.5117 -0.6552 19dop H61 2587 4.011 1.298 4.751 -1.1737 -1.3399 -1.1902 19dop C33 2588 4.078 1.129 4.643 1.1570 -0.8611 -0.0374 19dop H62 2589 4.161 1.060 4.655 -0.2651 -2.3244 2.1441 19dop H63 2590 4.083 1.184 4.549 1.9066 0.4945 0.7553 19dop C34 2591 3.943 1.051 4.648 -0.2964 -0.1847 0.0927 19dop H64 2592 3.925 0.998 4.742 -1.9193 0.8267 0.3746 19dop H65 2593 3.950 0.972 4.572 -1.9640 -0.6783 0.4275 19dop C35 2594 3.821 1.132 4.611 0.3248 -0.3112 0.2658 19dop H66 2595 3.753 1.144 4.695 0.3774 -0.8354 0.3922 19dop C36 2596 3.787 1.183 4.497 0.1504 0.1912 0.5298 19dop H67 2597 3.690 1.231 4.493 0.0680 0.0036 0.3331 19dop C37 2598 3.865 1.187 4.366 0.0266 -0.2434 0.3059 19dop H68 2599 3.800 1.130 4.299 -2.2998 2.1995 0.3269 19dop H69 2600 3.961 1.136 4.361 -0.0560 -0.3864 0.1717 19dop C38 2601 3.877 1.334 4.313 0.3593 -0.1408 0.8893 19dop H70 2602 3.930 1.401 4.381 -1.6241 -0.0869 2.4583 19dop H71 2603 3.778 1.378 4.308 -0.9321 -3.0193 -1.8835 19dop C39 2604 3.932 1.335 4.164 -0.3982 0.0668 -0.5949 19dop H72 2605 3.880 1.279 4.086 0.6789 -0.4963 -0.9341 19dop H73 2606 4.034 1.296 4.161 0.6773 2.6697 -0.3483 19dop C40 2607 3.953 1.482 4.113 -0.4792 0.6679 0.4919 19dop H74 2608 4.012 1.471 4.022 -0.5960 -0.7309 0.5586 19dop H75 2609 4.012 1.540 4.183 0.3877 0.2456 0.1225 19dop C41 2610 3.815 1.545 4.091 -0.1338 -0.4730 -0.1202 19dop H76 2611 3.761 1.549 4.186 -1.6924 -0.7756 -0.9577 19dop H77 2612 3.754 1.490 4.020 1.4249 1.2154 -2.9423 19dop C42 2613 3.826 1.697 4.053 0.1682 -0.2573 0.6559 19dop H78 2614 3.873 1.701 3.955 2.5096 0.4428 1.7104 19dop H79 2615 3.898 1.750 4.116 -0.8163 2.0236 -0.0296 19dop C43 2616 3.688 1.767 4.067 -0.2217 -0.4324 0.2816 19dop H80 2617 3.665 1.782 4.173 1.9939 1.6149 0.5496 19dop H81 2618 3.607 1.706 4.026 -0.9906 1.0396 -0.4771 19dop C44 2619 3.694 1.904 3.989 -0.4832 0.3764 0.3718 19dop H82 2620 3.746 1.898 3.892 1.5285 -2.5799 1.4620 19dop H83 2621 3.752 1.969 4.054 -0.2639 1.1193 -0.5341 19dop H84 2622 3.605 1.962 3.966 1.7935 3.1031 -2.6839 20dop C18 2623 1.688 2.042 4.868 0.2217 0.4616 0.2263 20dop H31 2624 1.589 2.024 4.910 1.6910 -1.1709 3.3798 20dop H32 2625 1.720 2.145 4.886 -1.3350 1.0660 -0.3417 20dop H33 2626 1.757 1.978 4.924 -1.1727 -0.8377 0.5174 20dop C17 2627 1.679 2.025 4.712 -0.2924 -0.2598 -0.0658 20dop H29 2628 1.777 2.055 4.673 -0.7976 0.5740 -0.7103 20dop H30 2629 1.656 1.922 4.684 1.1293 -0.6400 0.0954 20dop C16 2630 1.568 2.116 4.657 -0.4165 0.0794 0.5212 20dop H27 2631 1.467 2.082 4.682 0.0798 -0.8533 1.2729 20dop H28 2632 1.568 2.219 4.695 1.0614 0.1718 0.2997 20dop C15 2633 1.570 2.118 4.504 0.5370 -0.6708 0.0122 20dop H25 2634 1.483 2.175 4.471 0.2564 -1.5250 -0.7572 20dop H26 2635 1.657 2.171 4.465 0.9685 -0.0018 1.8008 20dop C14 2636 1.557 1.981 4.437 0.1724 0.3452 -0.3457 20dop H23 2637 1.645 1.921 4.458 1.2259 1.5420 -1.2167 20dop H24 2638 1.466 1.932 4.472 0.6866 0.2915 0.9522 20dop C13 2639 1.552 1.996 4.276 -0.3927 -0.0604 -0.1123 20dop H21 2640 1.466 2.060 4.254 -0.2808 0.8345 1.8332 20dop H22 2641 1.645 2.047 4.249 -0.3080 -0.4839 -0.6423 20dop C12 2642 1.547 1.867 4.195 0.3667 -0.1954 0.0679 20dop H19 2643 1.547 1.885 4.087 1.5777 -4.1826 -0.7570 20dop H20 2644 1.634 1.804 4.215 -0.0822 -1.0407 -0.5906 20dop C11 2645 1.419 1.788 4.235 0.0579 -0.3361 -0.6058 20dop H17 2646 1.429 1.755 4.338 1.0143 -0.6339 -0.7830 20dop H18 2647 1.331 1.853 4.234 -0.1547 -0.6021 0.3812 20dop C10 2648 1.369 1.674 4.149 0.3338 -1.2602 0.3877 20dop H16 2649 1.274 1.703 4.103 -0.3790 -1.9965 1.3680 20dop C9 2650 1.414 1.551 4.145 0.2596 0.2834 0.8709 20dop H15 2651 1.357 1.484 4.082 0.0057 -0.6434 2.0449 20dop C8 2652 1.524 1.505 4.227 0.1666 -0.2330 -0.6900 20dop H13 2653 1.560 1.413 4.180 -0.0792 0.5823 -2.5721 20dop H14 2654 1.610 1.573 4.231 -0.6192 0.7363 0.1259 20dop C7 2655 1.494 1.485 4.380 0.1403 0.1441 -0.0722 20dop H11 2656 1.447 1.567 4.435 -0.9913 -0.8142 0.4435 20dop H12 2657 1.425 1.400 4.384 0.8982 -0.4922 -0.3023 20dop C6 2658 1.616 1.428 4.459 -0.2908 -0.1326 0.6526 20dop H9 2659 1.674 1.352 4.408 1.5876 0.3273 2.0165 20dop H10 2660 1.666 1.525 4.463 -2.8038 1.4243 -1.9472 20dop C5 2661 1.570 1.384 4.601 -0.3964 -0.1586 -0.1996 20dop H7 2662 1.512 1.463 4.648 2.4907 1.5218 0.7997 20dop H8 2663 1.508 1.295 4.592 0.5690 -0.7963 -0.7565 20dop C4 2664 1.687 1.341 4.690 0.0826 -0.3498 -0.1137 20dop H5 2665 1.744 1.261 4.641 -1.0955 -1.0609 -0.3471 20dop H6 2666 1.763 1.417 4.708 1.5646 -1.6433 -0.6645 20dop C3 2667 1.634 1.316 4.830 -0.4003 0.3350 -0.3679 20dop H3 2668 1.598 1.407 4.879 1.7326 0.1615 1.7190 20dop H4 2669 1.559 1.236 4.826 0.7373 -0.8090 0.3557 20dop C2 2670 1.754 1.257 4.909 0.2409 0.0881 -0.8972 20dop H1 2671 1.791 1.163 4.869 0.8174 -0.0722 -0.0258 20dop H2 2672 1.833 1.333 4.912 0.3440 -0.0396 1.5290 20dop C1 2673 1.723 1.232 5.057 0.0092 0.1104 0.1099 20dop O1 2674 1.699 1.322 5.134 0.6228 0.0866 -0.4318 20dop O7 2675 1.723 1.104 5.097 -0.3659 -0.3761 -0.2854 20dop C26 2676 1.692 1.082 5.233 -0.0093 -0.1884 0.4871 20dop H50 2677 1.762 1.129 5.302 -1.1357 0.2162 1.3823 20dop H51 2678 1.597 1.130 5.257 -0.1389 0.2307 -0.7646 20dop C25 2679 1.682 0.932 5.275 0.8286 0.1085 -0.0994 20dop C24 2680 1.820 0.864 5.289 -0.9338 0.7718 -0.1230 20dop O4 2681 1.813 0.742 5.369 -0.1896 -0.1509 0.1702 20dop P1 2682 1.952 0.675 5.421 -0.1808 -0.0164 -0.0091 20dop O2 2683 1.954 0.533 5.443 -0.2174 -0.0662 -0.1721 20dop O3 2684 2.055 0.686 5.318 0.3504 -0.0568 -0.0291 20dop O5 2685 1.997 0.760 5.544 0.3998 0.0522 -0.3908 20dop C23 2686 1.925 0.763 5.669 0.0409 -0.4946 -0.0975 20dop C19 2687 1.991 0.879 5.757 -0.4521 -0.6658 -1.1134 20dop N1 2688 2.151 0.875 5.773 0.5482 -0.0397 -0.1161 20dop C20 2689 2.203 0.975 5.878 0.4919 -0.1467 0.6771 20dop H36 2690 2.165 1.069 5.839 1.1888 -1.2105 -2.8832 20dop H37 2691 2.312 0.975 5.877 0.5085 1.2823 0.3750 20dop H38 2692 2.159 0.939 5.971 -0.5050 -2.0922 -0.4692 20dop C21 2693 2.225 0.904 5.643 0.3090 -0.4537 -0.7429 20dop H39 2694 2.185 0.995 5.598 0.2710 -0.6885 -1.1811 20dop H40 2695 2.209 0.816 5.581 -2.7273 -2.8494 2.9728 20dop H41 2696 2.331 0.917 5.665 -0.2620 -1.1609 3.1872 20dop C22 2697 2.191 0.741 5.828 0.2956 -0.4793 0.4470 20dop H42 2698 2.173 0.739 5.936 -1.2577 -0.1208 0.2270 20dop H43 2699 2.299 0.737 5.816 0.4565 1.4136 0.8972 20dop H44 2700 2.141 0.661 5.774 -0.1570 0.0432 0.0856 20dop H34 2701 1.963 0.976 5.715 -0.6469 0.2300 0.9851 20dop H35 2702 1.948 0.872 5.857 0.3510 1.5116 -0.5410 20dop H45 2703 1.820 0.784 5.648 -0.4479 -0.8738 1.8136 20dop H46 2704 1.925 0.669 5.724 2.2509 0.5015 1.7800 20dop H47 2705 1.853 0.832 5.190 -0.9244 0.7916 -0.1295 20dop H48 2706 1.898 0.935 5.318 -0.4312 1.4862 -2.9483 20dop H49 2707 1.630 0.917 5.371 1.5286 -0.2680 0.2294 20dop O6 2708 1.612 0.856 5.173 -0.0097 -0.0139 -0.1388 20dop C27 2709 1.477 0.869 5.157 -0.0045 0.7041 0.7024 20dop O8 2710 1.391 0.931 5.223 -0.6146 0.7718 -0.1280 20dop C28 2711 1.448 0.808 5.027 0.6487 0.2011 0.1512 20dop H52 2712 1.344 0.775 5.033 -0.3821 3.3976 1.8396 20dop H53 2713 1.516 0.723 5.016 0.2486 -0.1395 0.3042 20dop C29 2714 1.470 0.919 4.914 0.3274 0.4424 -0.8693 20dop H54 2715 1.561 0.974 4.941 0.7822 -1.5241 2.1267 20dop H55 2716 1.385 0.988 4.909 0.6187 0.8422 -0.4773 20dop C30 2717 1.483 0.855 4.769 -0.0664 0.4813 -0.4904 20dop H56 2718 1.389 0.801 4.756 0.0699 -0.9906 3.3855 20dop H57 2719 1.567 0.786 4.761 0.6335 1.3285 -0.5775 20dop C31 2720 1.521 0.957 4.668 -0.3448 -0.1080 0.0551 20dop H58 2721 1.628 0.976 4.666 0.2190 -2.6843 -2.8143 20dop H59 2722 1.470 1.051 4.688 0.5414 0.3371 0.2475 20dop C32 2723 1.485 0.903 4.528 0.4649 -0.2365 -0.1221 20dop H60 2724 1.382 0.865 4.535 0.1865 0.5271 -0.0305 20dop H61 2725 1.541 0.813 4.503 -1.8343 -1.1752 -2.3561 20dop C33 2726 1.518 1.018 4.432 0.0017 0.3322 -0.2623 20dop H62 2727 1.609 1.069 4.460 1.1311 -1.9642 0.5066 20dop H63 2728 1.434 1.087 4.439 0.4509 1.0679 -1.6477 20dop C34 2729 1.522 0.969 4.281 -0.4730 0.9437 -0.1962 20dop H64 2730 1.434 0.910 4.257 -0.9669 1.8339 -0.6285 20dop H65 2731 1.615 0.916 4.263 -1.0446 -0.1064 -0.1092 20dop C35 2732 1.525 1.094 4.198 -0.1476 0.3082 0.1791 20dop H66 2733 1.624 1.138 4.195 -0.1650 0.4874 1.6644 20dop C36 2734 1.431 1.161 4.138 -0.2000 0.1925 -0.9840 20dop H67 2735 1.456 1.253 4.085 -2.1051 -0.1066 -2.5270 20dop C37 2736 1.283 1.135 4.137 -1.1271 -0.4360 -0.8035 20dop H68 2737 1.252 1.210 4.210 2.6876 1.0728 -0.4721 20dop H69 2738 1.255 1.041 4.185 -0.9093 1.5560 3.7405 20dop C38 2739 1.216 1.161 4.000 -0.1301 -0.2131 -0.0250 20dop H70 2740 1.203 1.269 3.998 1.3505 0.0285 1.3685 20dop H71 2741 1.116 1.117 4.002 -0.4392 0.3913 -1.1497 20dop C39 2742 1.292 1.106 3.868 0.7617 -0.7919 -0.7100 20dop H72 2743 1.397 1.135 3.858 0.5402 0.5621 0.5399 20dop H73 2744 1.242 1.148 3.781 0.9748 -0.5807 -0.7331 20dop C40 2745 1.286 0.953 3.871 0.1721 -0.0697 0.0588 20dop H74 2746 1.182 0.919 3.864 0.3878 -0.7430 0.1650 20dop H75 2747 1.331 0.918 3.964 0.0935 -1.2576 -0.3347 20dop C41 2748 1.369 0.890 3.750 0.0389 0.7068 -0.0052 20dop H76 2749 1.477 0.899 3.763 0.0067 -1.3632 2.4360 20dop H77 2750 1.328 0.926 3.656 -6.3859 -2.5821 0.9489 20dop C42 2751 1.357 0.733 3.759 -0.2708 -0.3874 0.3622 20dop H78 2752 1.255 0.698 3.773 -0.1380 -0.0525 2.5187 20dop H79 2753 1.399 0.716 3.858 0.5915 1.1765 0.3067 20dop C43 2754 1.422 0.661 3.636 -0.4490 0.1106 0.3839 20dop H80 2755 1.379 0.711 3.549 -0.6041 -0.5713 0.0579 20dop H81 2756 1.389 0.557 3.636 3.4885 -1.3330 -1.2531 20dop C44 2757 1.576 0.666 3.631 0.7373 -0.0238 -0.3632 20dop H82 2758 1.619 0.625 3.723 0.8373 0.7802 -0.0350 20dop H83 2759 1.623 0.765 3.625 0.0118 0.3844 0.4822 20dop H84 2760 1.611 0.613 3.543 -1.5842 0.3397 -1.5777 21dop C18 2761 1.960 3.244 3.794 0.6168 0.3303 -0.0682 21dop H31 2762 2.002 3.147 3.764 1.3796 0.4821 0.4767 21dop H32 2763 1.994 3.272 3.893 1.7293 -2.3799 0.4156 21dop H33 2764 2.000 3.310 3.717 -0.9466 1.5227 0.0951 21dop C17 2765 1.807 3.235 3.779 -0.0380 0.2850 0.7226 21dop H29 2766 1.780 3.208 3.676 -0.1026 2.1112 0.2264 21dop H30 2767 1.769 3.158 3.846 2.3549 -1.3707 0.3052 21dop C16 2768 1.729 3.370 3.822 -0.1820 0.7192 0.0279 21dop H27 2769 1.753 3.395 3.926 1.5644 1.8051 -0.6052 21dop H28 2770 1.753 3.455 3.758 -2.6570 1.8564 0.4611 21dop C15 2771 1.571 3.357 3.816 0.9291 -0.0427 -0.2612 21dop H25 2772 1.539 3.362 3.712 -0.1944 -0.2407 0.0658 21dop H26 2773 1.536 3.267 3.867 3.3773 0.3753 2.4408 21dop C14 2774 1.502 3.479 3.884 0.1018 -0.1259 -0.1360 21dop H23 2775 1.555 3.571 3.859 0.5551 -0.1909 0.5590 21dop H24 2776 1.402 3.488 3.841 0.2428 0.7771 -0.2948 21dop C13 2777 1.488 3.479 4.035 0.1320 -0.0566 0.0134 21dop H21 2778 1.447 3.381 4.062 -0.3471 -0.2064 -1.1740 21dop H22 2779 1.588 3.486 4.078 0.3381 -1.9460 -0.0868 21dop C12 2780 1.396 3.584 4.099 -0.1491 0.4754 -0.2968 21dop H19 2781 1.300 3.584 4.048 0.1736 2.1894 -0.9635 21dop H20 2782 1.390 3.572 4.207 -0.6462 -0.0566 -0.3772 21dop C11 2783 1.439 3.725 4.099 0.0638 0.0937 1.2693 21dop H17 2784 1.534 3.745 4.149 1.3399 -1.3576 -0.4346 21dop H18 2785 1.459 3.752 3.995 -2.2943 -1.0079 0.4647 21dop C10 2786 1.326 3.815 4.140 0.1888 -0.2925 -0.6645 21dop H16 2787 1.230 3.792 4.097 -1.8037 -2.2111 4.0846 21dop C9 2788 1.329 3.914 4.233 0.5634 -0.3070 0.2995 21dop H15 2789 1.238 3.968 4.255 0.0861 0.7004 -3.4854 21dop C8 2790 1.450 3.975 4.304 0.2242 -0.6881 0.1168 21dop H13 2791 1.544 3.932 4.269 -0.4638 -1.0375 -1.3638 21dop H14 2792 1.454 4.082 4.286 -2.3169 -0.2501 1.5907 21dop C7 2793 1.453 3.938 4.453 0.0731 0.0252 -0.3629 21dop H11 2794 1.531 3.988 4.511 1.3707 -1.8088 -0.4394 21dop H12 2795 1.359 3.967 4.501 0.6840 -1.7039 2.0983 21dop C6 2796 1.479 3.784 4.483 -0.3595 -0.2768 0.4213 21dop H9 2797 1.406 3.729 4.424 -0.0644 1.8860 -2.1739 21dop H10 2798 1.574 3.757 4.437 -0.8432 0.2848 -0.9320 21dop C5 2799 1.478 3.766 4.633 0.0451 -0.2877 -0.2677 21dop H7 2800 1.557 3.824 4.681 0.2728 -0.9553 0.1886 21dop H8 2801 1.389 3.808 4.679 -0.7402 -0.7640 -1.3063 21dop C4 2802 1.476 3.614 4.669 0.1467 0.2128 0.5219 21dop H5 2803 1.401 3.560 4.610 0.0496 0.2809 0.5846 21dop H6 2804 1.570 3.568 4.638 -0.8817 -2.3432 0.9661 21dop C3 2805 1.444 3.592 4.816 -0.1085 -0.2272 -0.1838 21dop H3 2806 1.494 3.666 4.879 0.8951 -0.8773 -0.1895 21dop H4 2807 1.336 3.581 4.826 0.1036 -2.5798 0.2100 21dop C2 2808 1.505 3.454 4.872 1.1885 0.3545 -0.5593 21dop H1 2809 1.464 3.365 4.826 -0.1186 0.7613 -0.2220 21dop H2 2810 1.608 3.440 4.838 0.4547 0.0811 -2.8455 21dop C1 2811 1.511 3.430 5.023 0.3983 -0.0746 0.0346 21dop O1 2812 1.456 3.493 5.112 0.4043 0.6719 0.0596 21dop O7 2813 1.586 3.321 5.054 0.5639 -0.0943 -0.2203 21dop C26 2814 1.606 3.282 5.192 0.6072 0.3260 0.9177 21dop H50 2815 1.694 3.218 5.201 -0.0426 -0.5100 1.4646 21dop H51 2816 1.607 3.373 5.253 -3.9454 1.4920 -0.3057 21dop C25 2817 1.483 3.197 5.229 -0.3611 0.0318 -0.0141 21dop C24 2818 1.465 3.156 5.374 -0.5203 -0.1094 -0.0048 21dop O4 2819 1.584 3.093 5.432 -0.0856 -0.5937 -0.3958 21dop P1 2820 1.599 3.070 5.590 -0.3980 0.5002 0.0260 21dop O2 2821 1.655 3.192 5.661 0.1903 -0.0466 -0.2949 21dop O3 2822 1.476 3.053 5.667 1.1182 0.0584 0.3278 21dop O5 2823 1.692 2.939 5.598 -0.2389 -0.7253 -0.0153 21dop C23 2824 1.636 2.812 5.588 -0.0422 -0.1411 0.7224 21dop C19 2825 1.742 2.706 5.601 -0.2834 0.5096 0.2973 21dop N1 2826 1.802 2.700 5.739 -0.6541 0.4413 0.0982 21dop C20 2827 1.904 2.596 5.737 -0.3800 1.1098 0.3862 21dop H36 2828 1.981 2.613 5.812 0.3578 -1.0464 0.1924 21dop H37 2829 1.940 2.579 5.635 -0.3039 -0.7923 0.6821 21dop H38 2830 1.852 2.507 5.772 1.2553 0.3705 1.0719 21dop C21 2831 1.690 2.676 5.834 -1.0165 -0.5845 0.2768 21dop H39 2832 1.741 2.661 5.929 0.0730 -2.1883 -0.5219 21dop H40 2833 1.632 2.586 5.811 -1.6064 -0.4212 1.0643 21dop H41 2834 1.633 2.769 5.830 -0.2484 -0.1543 -0.9384 21dop C22 2835 1.873 2.818 5.785 -0.2320 -0.0075 -0.0739 21dop H42 2836 1.932 2.788 5.871 1.3507 0.6635 -0.8812 21dop H43 2837 1.800 2.898 5.797 -0.8700 -0.4374 -0.9170 21dop H44 2838 1.944 2.845 5.706 -0.6160 0.0609 -0.4041 21dop H34 2839 1.710 2.606 5.571 1.2615 0.5193 -1.5945 21dop H35 2840 1.816 2.721 5.522 0.5136 -1.1736 0.6793 21dop H45 2841 1.549 2.799 5.652 0.2044 3.2785 1.9488 21dop H46 2842 1.595 2.805 5.487 -1.2978 0.4643 1.1673 21dop H47 2843 1.435 3.247 5.427 -4.2323 -0.9851 -0.3316 21dop H48 2844 1.375 3.094 5.386 -0.2680 -0.8842 -1.8516 21dop H49 2845 1.395 3.256 5.203 1.1429 1.8791 -1.1814 21dop O6 2846 1.478 3.081 5.152 -0.2978 -0.1493 -0.6194 21dop C27 2847 1.362 3.024 5.121 -0.1973 0.7422 0.1180 21dop O8 2848 1.252 3.059 5.153 -0.1245 0.7035 -0.1771 21dop C28 2849 1.378 2.903 5.031 0.6242 0.7825 0.3264 21dop H52 2850 1.286 2.845 5.043 1.3931 -0.4408 0.4859 21dop H53 2851 1.465 2.841 5.052 0.0321 -1.4912 -3.1445 21dop C29 2852 1.379 2.950 4.883 -0.2686 -0.1042 -0.3021 21dop H54 2853 1.279 2.977 4.849 0.0626 -0.4778 -1.6375 21dop H55 2854 1.407 2.861 4.827 0.7339 0.3970 -0.6261 21dop C30 2855 1.490 3.055 4.854 0.2100 0.1311 -0.6297 21dop H56 2856 1.579 3.036 4.915 -0.1227 -0.9736 -0.4725 21dop H57 2857 1.458 3.156 4.879 2.3498 0.8721 -0.6735 21dop C31 2858 1.527 3.053 4.703 -0.1805 0.2151 0.0980 21dop H58 2859 1.590 2.968 4.677 0.3437 0.4016 0.7429 21dop H59 2860 1.595 3.137 4.689 -1.3086 1.0290 -0.5915 21dop C32 2861 1.409 3.057 4.608 0.5346 0.1349 0.5007 21dop H60 2862 1.360 3.152 4.632 -0.2750 -0.2464 0.3922 21dop H61 2863 1.343 2.972 4.625 0.3657 0.0660 -0.4210 21dop C33 2864 1.441 3.050 4.460 -0.3576 0.0019 -1.1132 21dop H62 2865 1.351 3.021 4.405 0.2385 -3.0661 -0.6406 21dop H63 2866 1.519 2.977 4.438 -0.3821 -0.5897 0.6013 21dop C34 2867 1.499 3.179 4.400 0.4691 0.0703 -0.1812 21dop H64 2868 1.584 3.205 4.464 1.6035 0.2935 -1.6968 21dop H65 2869 1.431 3.263 4.413 -0.5835 -0.6469 -0.8736 21dop C35 2870 1.528 3.158 4.253 0.7834 -0.0145 -0.6101 21dop H66 2871 1.439 3.135 4.195 0.2134 2.6574 -0.9315 21dop C36 2872 1.641 3.180 4.191 -0.7365 -0.0855 0.0792 21dop H67 2873 1.648 3.156 4.085 2.3932 1.6849 -0.2563 21dop C37 2874 1.762 3.241 4.249 -0.6561 0.6872 0.2697 21dop H68 2875 1.740 3.280 4.349 -3.2348 1.2089 -0.4282 21dop H69 2876 1.800 3.323 4.187 -1.4207 -0.3399 -1.6584 21dop C38 2877 1.874 3.135 4.256 0.5423 0.2054 -0.7222 21dop H70 2878 1.965 3.189 4.281 0.1461 0.0280 1.3242 21dop H71 2879 1.881 3.080 4.162 -1.2298 -1.8185 0.2351 21dop C39 2880 1.832 3.029 4.360 -0.4367 0.5598 -0.0949 21dop H72 2881 1.770 2.954 4.312 -0.7455 1.2250 -0.7646 21dop H73 2882 1.765 3.075 4.432 -0.9266 2.4264 -1.6482 21dop C40 2883 1.947 2.964 4.441 -0.2841 -0.4959 0.3562 21dop H74 2884 1.988 3.029 4.519 -1.2787 -0.3361 0.7656 21dop H75 2885 2.023 2.942 4.366 0.2865 -0.2917 0.8674 21dop C41 2886 1.899 2.829 4.500 0.4318 -0.2779 0.3991 21dop H76 2887 1.861 2.768 4.417 1.8676 1.9611 -2.0301 21dop H77 2888 1.812 2.864 4.557 -0.3477 0.8005 -1.3852 21dop C42 2889 1.995 2.755 4.593 -0.8473 0.0145 -0.8185 21dop H78 2890 1.934 2.686 4.652 1.6363 -1.5209 0.0615 21dop H79 2891 2.044 2.818 4.668 1.5792 -1.0380 -1.4322 21dop C43 2892 2.092 2.670 4.516 -0.4479 -0.0899 1.1253 21dop H80 2893 2.134 2.722 4.430 -2.8248 0.1330 0.0031 21dop H81 2894 2.040 2.588 4.466 2.0510 -0.1003 -1.7779 21dop C44 2895 2.207 2.600 4.590 -0.3316 0.1664 0.4694 21dop H82 2896 2.273 2.659 4.654 1.0558 -0.8109 -0.0117 21dop H83 2897 2.279 2.558 4.519 0.6062 1.4038 0.6604 21dop H84 2898 2.170 2.516 4.650 0.3833 0.7544 1.7841 22dop C18 2899 1.830 4.139 3.668 -0.5543 -0.8371 0.0812 22dop H31 2900 1.737 4.196 3.663 -0.7915 -1.0011 1.9730 22dop H32 2901 1.817 4.049 3.609 -1.1814 -1.1253 0.6409 22dop H33 2902 1.910 4.196 3.620 0.0966 -2.4581 -0.8274 22dop C17 2903 1.862 4.111 3.815 0.2558 -0.2046 0.9001 22dop H29 2904 1.964 4.071 3.812 0.5714 0.4904 1.8972 22dop H30 2905 1.863 4.209 3.863 -1.3075 1.6081 -2.4477 22dop C16 2906 1.752 4.016 3.874 0.1804 0.5233 -0.1961 22dop H27 2907 1.652 4.060 3.870 -0.9527 -1.9429 -0.9649 22dop H28 2908 1.737 3.931 3.807 -2.6002 1.4188 -0.8391 22dop C15 2909 1.774 3.952 4.012 -0.9412 -0.3825 0.6161 22dop H25 2910 1.836 4.006 4.084 2.0976 -2.8019 0.0298 22dop H26 2911 1.678 3.939 4.062 -1.5462 0.9840 -0.1307 22dop C14 2912 1.842 3.815 3.989 -0.2028 0.3637 -0.2706 22dop H23 2913 1.767 3.752 3.942 -1.4667 1.4967 0.1800 22dop H24 2914 1.926 3.839 3.922 -2.4757 0.4637 -3.2890 22dop C13 2915 1.893 3.745 4.115 -0.9500 0.7716 0.3192 22dop H21 2916 1.961 3.819 4.158 1.0048 0.7629 -2.4681 22dop H22 2917 1.810 3.712 4.178 -0.6369 -1.3243 -0.2794 22dop C12 2918 1.984 3.627 4.072 0.3240 -0.0551 0.6576 22dop H19 2919 1.924 3.550 4.023 1.6878 0.0718 -1.2963 22dop H20 2920 2.060 3.652 3.999 -0.5056 -0.4236 -0.3536 22dop C11 2921 2.059 3.576 4.197 0.2515 -0.2060 -0.3073 22dop H17 2922 1.989 3.569 4.281 0.6368 -0.8869 -0.0341 22dop H18 2923 2.096 3.474 4.188 2.0448 0.1576 1.9455 22dop C10 2924 2.172 3.667 4.245 0.4950 -0.1160 -0.2489 22dop H16 2925 2.236 3.702 4.165 -0.4926 1.0833 -0.5374 22dop C9 2926 2.192 3.706 4.372 -0.1754 -0.0293 -0.4222 22dop H15 2927 2.272 3.774 4.398 -0.8390 0.8346 -0.5915 22dop C8 2928 2.117 3.663 4.500 0.0358 -0.1204 0.1664 22dop H13 2929 2.141 3.721 4.589 -3.6148 1.7580 0.1488 22dop H14 2930 2.015 3.701 4.488 0.0460 -0.3895 -0.8531 22dop C7 2931 2.123 3.509 4.524 -0.3990 -0.3964 -0.6142 22dop H11 2932 2.090 3.452 4.437 1.3763 -0.9729 -0.9546 22dop H12 2933 2.229 3.484 4.535 0.1185 1.2636 -1.4880 22dop C6 2934 2.041 3.474 4.654 -1.1036 -0.0974 0.0026 22dop H9 2935 2.082 3.528 4.740 -2.1502 0.5568 0.1099 22dop H10 2936 1.936 3.496 4.634 -0.9251 0.2534 -0.5412 22dop C5 2937 2.047 3.318 4.666 -0.6965 0.0231 -1.0538 22dop H7 2938 1.989 3.281 4.581 -0.7929 -0.8274 -0.6351 22dop H8 2939 2.151 3.285 4.668 0.9781 4.7023 0.6130 22dop C4 2940 1.972 3.272 4.797 -0.4300 -0.1704 -0.5183 22dop H5 2941 2.038 3.296 4.881 -0.5827 2.4981 -1.0540 22dop H6 2942 1.880 3.327 4.816 0.0602 0.7221 -0.6564 22dop C3 2943 1.941 3.118 4.801 -0.6294 -0.9023 0.4694 22dop H3 2944 1.858 3.101 4.732 -0.4889 -1.9470 0.5429 22dop H4 2945 2.030 3.063 4.773 0.1342 -0.5482 2.0699 22dop C2 2946 1.874 3.058 4.928 0.1159 -0.4969 0.0322 22dop H1 2947 1.781 3.114 4.941 0.9338 1.1356 -0.8206 22dop H2 2948 1.859 2.950 4.932 0.3394 -0.4981 1.3406 22dop C1 2949 1.950 3.102 5.043 -0.3606 -0.0263 -0.3712 22dop O1 2950 1.919 3.200 5.110 0.4826 -0.1186 -0.7207 22dop O7 2951 2.050 3.024 5.069 -0.7224 -0.1931 0.0608 22dop C26 2952 2.149 3.055 5.182 -0.3759 0.3806 0.2549 22dop H50 2953 2.198 3.148 5.151 -0.3704 -0.5699 -2.9058 22dop H51 2954 2.101 3.068 5.279 -0.8013 2.9225 -0.2177 22dop C25 2955 2.245 2.932 5.181 -0.3637 0.0693 0.1788 22dop C24 2956 2.337 2.936 5.309 -0.2662 -0.1311 0.7477 22dop O4 2957 2.400 3.062 5.340 0.0651 -0.1882 0.2403 22dop P1 2958 2.513 3.060 5.448 -0.1321 -0.2373 -0.2954 22dop O2 2959 2.449 3.009 5.571 0.5065 0.4381 0.0925 22dop O3 2960 2.635 2.984 5.405 0.4513 0.6273 0.2503 22dop O5 2961 2.562 3.213 5.464 -0.0980 -0.1544 0.2811 22dop C23 2962 2.702 3.247 5.471 -0.5040 -0.1733 0.0598 22dop C19 2963 2.706 3.404 5.488 0.2716 0.4601 -0.3915 22dop N1 2964 2.848 3.455 5.511 -0.0809 0.2141 -0.5419 22dop C20 2965 2.922 3.386 5.628 -0.2922 -0.5850 -0.2983 22dop H36 2966 2.857 3.398 5.715 -0.6502 0.9581 -0.7424 22dop H37 2967 3.019 3.433 5.640 -1.5727 2.3590 -0.6118 22dop H38 2968 2.927 3.280 5.605 0.4818 -1.0755 1.8983 22dop C21 2969 2.826 3.600 5.544 -0.6964 -0.6547 -0.4742 22dop H39 2970 2.757 3.613 5.628 -0.2116 1.5737 -0.3338 22dop H40 2971 2.783 3.649 5.456 -1.2344 -1.7674 -0.8421 22dop H41 2972 2.924 3.637 5.577 -0.5020 -1.6809 0.1245 22dop C22 2973 2.918 3.439 5.383 -0.2522 -0.1071 0.1237 22dop H42 2974 2.848 3.432 5.299 -0.6604 1.3596 0.3018 22dop H43 2975 2.966 3.341 5.385 -1.7785 -0.9258 -0.9408 22dop H44 2976 3.005 3.505 5.373 0.4879 -0.9941 0.6044 22dop H34 2977 2.666 3.451 5.398 -2.1118 1.3062 1.0169 22dop H35 2978 2.639 3.430 5.569 -2.0132 -0.3337 -1.9133 22dop H45 2979 2.742 3.195 5.558 -2.9657 1.7438 2.5175 22dop H46 2980 2.750 3.206 5.382 1.5640 -0.2699 1.1504 22dop H47 2981 2.280 2.924 5.402 -1.9101 0.5096 -0.1361 22dop H48 2982 2.408 2.853 5.309 -2.4948 -2.1726 1.4300 22dop H49 2983 2.182 2.843 5.166 1.2608 -1.4515 1.9078 22dop O6 2984 2.331 2.961 5.064 -0.0079 -0.4716 -0.6871 22dop C27 2985 2.378 2.851 5.001 0.0925 0.0362 0.0486 22dop O8 2986 2.352 2.738 5.033 0.4172 0.4466 0.2482 22dop C28 2987 2.461 2.890 4.889 -0.6742 0.1216 0.4826 22dop H52 2988 2.529 2.809 4.861 1.8071 2.0770 0.4480 22dop H53 2989 2.533 2.968 4.916 -0.2768 -0.3357 0.7701 22dop C29 2990 2.370 2.952 4.774 -0.0868 -0.2984 -0.1376 22dop H54 2991 2.332 3.047 4.811 -1.4102 -1.0962 0.6068 22dop H55 2992 2.291 2.881 4.751 1.6794 -2.1690 -0.7279 22dop C30 2993 2.460 2.976 4.658 0.6492 0.3886 0.3939 22dop H56 2994 2.539 2.901 4.647 0.6912 0.5023 -0.0584 22dop H57 2995 2.510 3.070 4.682 -0.8246 1.1122 0.7365 22dop C31 2996 2.377 2.993 4.531 -0.1678 -0.7111 -0.1121 22dop H58 2997 2.296 3.061 4.557 1.0815 1.0046 -0.5474 22dop H59 2998 2.329 2.897 4.509 -1.7288 -0.2121 0.9727 22dop C32 2999 2.475 3.051 4.421 -0.2894 0.1737 0.1752 22dop H60 3000 2.563 2.987 4.416 -0.1655 0.4419 -2.2314 22dop H61 3001 2.517 3.142 4.464 0.1421 0.1028 -0.0885 22dop C33 3002 2.425 3.065 4.272 0.0551 -0.2537 0.1447 22dop H62 3003 2.397 2.970 4.225 -0.4004 -0.2069 0.3154 22dop H63 3004 2.504 3.111 4.212 0.7753 -1.3934 0.2017 22dop C34 3005 2.291 3.151 4.259 0.4199 0.2779 0.3736 22dop H64 3006 2.300 3.252 4.298 -2.1584 1.0130 -0.6731 22dop H65 3007 2.218 3.108 4.329 -0.9017 0.3772 -0.8886 22dop C35 3008 2.248 3.162 4.113 -0.1062 0.1407 -0.4342 22dop H66 3009 2.256 3.264 4.077 1.2897 -0.4274 -1.8275 22dop C36 3010 2.200 3.068 4.035 0.5944 -0.0097 0.0694 22dop H67 3011 2.166 3.102 3.938 1.1158 2.0041 0.5306 22dop C37 3012 2.170 2.924 4.071 -0.4767 -0.1557 0.3679 22dop H68 3013 2.167 2.910 4.179 -0.9218 0.1450 0.4024 22dop H69 3014 2.252 2.867 4.028 -0.8845 -0.9511 0.6299 22dop C38 3015 2.045 2.866 4.000 -0.1992 -0.8035 0.8688 22dop H70 3016 2.063 2.874 3.892 0.0827 1.3579 1.0276 22dop H71 3017 1.962 2.934 4.021 -0.1109 0.1404 -1.5416 22dop C39 3018 1.997 2.730 4.048 0.2659 0.0755 0.3414 22dop H72 3019 1.988 2.714 4.156 4.0700 0.0439 0.7830 22dop H73 3020 2.073 2.660 4.012 0.1054 1.3713 -2.8491 22dop C40 3021 1.873 2.700 3.969 1.0154 0.0998 0.7846 22dop H74 3022 1.864 2.591 3.961 -0.5966 0.3495 -2.7769 22dop H75 3023 1.871 2.740 3.867 -2.1840 -0.3219 0.5790 22dop C41 3024 1.752 2.762 4.048 -0.1501 -0.1642 -0.8824 22dop H76 3025 1.769 2.865 4.082 -0.9460 -0.8281 1.7166 22dop H77 3026 1.749 2.703 4.140 -0.1250 0.8339 -0.2167 22dop C42 3027 1.613 2.738 3.980 -0.8318 -0.2266 -0.2689 22dop H78 3028 1.588 2.633 3.997 1.3736 -0.8073 -0.3111 22dop H79 3029 1.632 2.760 3.874 0.7979 1.9257 0.3875 22dop C43 3030 1.504 2.826 4.042 -0.4541 0.7783 -0.4735 22dop H80 3031 1.517 2.934 4.028 -0.0722 1.3156 2.9948 22dop H81 3032 1.508 2.795 4.147 -2.4044 -3.1347 -1.3754 22dop C44 3033 1.366 2.783 3.982 -0.6008 0.3839 1.0958 22dop H82 3034 1.348 2.678 3.958 -2.5983 0.9879 -0.3678 22dop H83 3035 1.353 2.832 3.885 -0.7864 1.2375 1.5340 22dop H84 3036 1.281 2.815 4.042 0.1239 0.6150 2.0080 23dop C18 3037 1.668 1.609 3.787 0.2729 0.0268 0.0287 23dop H31 3038 1.616 1.515 3.769 -2.0739 1.2388 0.1192 23dop H32 3039 1.677 1.670 3.697 0.3473 0.1666 0.1285 23dop H33 3040 1.599 1.667 3.848 -0.8073 -0.5711 -0.6062 23dop C17 3041 1.797 1.595 3.862 -0.1842 -0.1022 -0.1514 23dop H29 3042 1.842 1.695 3.866 1.0914 -0.6061 -1.2274 23dop H30 3043 1.794 1.555 3.964 1.8518 -1.3679 -0.5194 23dop C16 3044 1.899 1.511 3.780 -0.1125 -0.0787 0.1479 23dop H27 3045 1.857 1.410 3.772 0.6331 -0.4029 0.2538 23dop H28 3046 1.901 1.556 3.681 0.5121 1.2354 0.7346 23dop C15 3047 2.045 1.515 3.839 0.5320 -0.7482 -0.3433 23dop H25 3048 2.090 1.614 3.826 -1.2096 0.0918 -0.3290 23dop H26 3049 2.042 1.496 3.946 4.0560 -0.4657 -0.0757 23dop C14 3050 2.136 1.415 3.767 -0.4288 0.1057 0.0817 23dop H23 3051 2.112 1.315 3.804 -3.0311 1.1862 1.5203 23dop H24 3052 2.125 1.436 3.660 -0.0806 -1.4454 -0.2890 23dop C13 3053 2.289 1.447 3.803 -0.7951 -1.1525 -0.3030 23dop H21 3054 2.352 1.378 3.747 -1.7662 -1.7814 -0.6601 23dop H22 3055 2.329 1.543 3.771 0.1273 -1.4243 -0.0010 23dop C12 3056 2.323 1.427 3.951 -0.2308 0.0889 0.1301 23dop H19 3057 2.263 1.503 4.001 -2.3712 1.3812 -3.9809 23dop H20 3058 2.292 1.326 3.980 2.4638 -0.2216 2.3532 23dop C11 3059 2.477 1.433 3.981 0.4340 0.5860 -0.7076 23dop H17 3060 2.511 1.358 3.910 -1.0223 0.4063 -1.2585 23dop H18 3061 2.524 1.529 3.960 0.6614 1.3211 2.6360 23dop C10 3062 2.507 1.387 4.125 0.3444 -0.4265 -0.8333 23dop H16 3063 2.475 1.290 4.162 1.8584 -0.2147 1.1799 23dop C9 3064 2.538 1.476 4.221 0.1065 -0.1537 0.2382 23dop H15 3065 2.556 1.441 4.322 -0.9904 1.0191 0.8724 23dop C8 3066 2.568 1.625 4.194 0.6783 -0.3955 1.3576 23dop H13 3067 2.649 1.623 4.120 -0.4536 -2.3528 0.0882 23dop H14 3068 2.486 1.666 4.134 0.9873 -3.0556 -1.1282 23dop C7 3069 2.600 1.702 4.331 0.1010 0.1260 0.0846 23dop H11 3070 2.674 1.649 4.391 0.0877 0.7429 0.6611 23dop H12 3071 2.649 1.796 4.306 -0.1501 -0.4351 -2.8765 23dop C6 3072 2.472 1.745 4.401 -0.0962 -0.2130 0.1600 23dop H9 3073 2.407 1.787 4.325 0.4241 -1.9009 -1.2856 23dop H10 3074 2.419 1.656 4.437 -0.2925 0.0939 0.6316 23dop C5 3075 2.492 1.848 4.514 0.0126 -0.5832 0.9291 23dop H7 3076 2.563 1.800 4.581 0.4421 -1.7477 -0.3243 23dop H8 3077 2.540 1.934 4.467 -0.2840 -0.3655 1.0242 23dop C4 3078 2.352 1.879 4.570 -0.6390 -0.1215 -0.6404 23dop H5 3079 2.279 1.909 4.494 -2.8778 1.1202 1.8427 23dop H6 3080 2.316 1.783 4.607 2.0740 -0.6712 0.7975 23dop C3 3081 2.347 1.980 4.693 0.0805 -0.2745 -0.1531 23dop H3 3082 2.251 1.974 4.746 0.2085 0.2431 0.1473 23dop H4 3083 2.422 1.944 4.763 0.4326 -0.2677 -0.5260 23dop C2 3084 2.373 2.127 4.649 0.3691 -0.5795 -0.3393 23dop H1 3085 2.468 2.125 4.595 0.5428 0.6975 -0.1066 23dop H2 3086 2.290 2.151 4.582 -1.1188 -2.1034 0.8669 23dop C1 3087 2.382 2.219 4.767 -0.5375 -0.1073 -0.7641 23dop O1 3088 2.344 2.193 4.883 -0.0249 -0.4871 -0.3393 23dop O7 3089 2.419 2.343 4.734 0.0272 0.6373 -0.2806 23dop C26 3090 2.454 2.446 4.832 0.0058 0.1438 0.5791 23dop H50 3091 2.447 2.546 4.787 -0.0937 -0.0687 0.1228 23dop H51 3092 2.388 2.450 4.919 1.8928 1.5191 2.0332 23dop C25 3093 2.595 2.414 4.884 -0.7218 0.3036 -0.6673 23dop C24 3094 2.642 2.515 4.990 -0.2249 0.4288 -0.5689 23dop O4 3095 2.725 2.447 5.088 -0.6787 -0.2995 -0.0510 23dop P1 3096 2.746 2.500 5.236 -0.4352 -0.1985 0.4759 23dop O2 3097 2.869 2.447 5.303 0.0445 -0.4762 -0.1924 23dop O3 3098 2.781 2.643 5.237 0.5896 -0.2451 -0.2263 23dop O5 3099 2.605 2.475 5.310 0.7756 0.2824 -0.2120 23dop C23 3100 2.517 2.586 5.348 -0.1650 -0.6596 0.2751 23dop C19 3101 2.571 2.659 5.474 -0.0752 -0.4520 0.5202 23dop N1 3102 2.588 2.558 5.592 0.6862 -0.4129 0.1111 23dop C20 3103 2.631 2.641 5.716 -0.2105 -0.2877 -0.1135 23dop H36 3104 2.566 2.727 5.734 1.4015 1.3244 -1.5495 23dop H37 3105 2.730 2.684 5.701 -0.6951 1.1958 0.7384 23dop H38 3106 2.626 2.588 5.811 -0.9085 0.4709 0.2930 23dop C21 3107 2.694 2.465 5.572 -1.0831 0.0173 -0.1929 23dop H39 3108 2.712 2.409 5.663 -1.4168 -1.5305 -1.0448 23dop H40 3109 2.789 2.512 5.546 -0.9981 -0.3132 -0.4840 23dop H41 3110 2.662 2.393 5.496 0.0652 -1.7436 0.9284 23dop C22 3111 2.470 2.477 5.627 0.4901 -0.7111 -0.7429 23dop H42 3112 2.456 2.382 5.577 -0.6837 -1.2059 0.4745 23dop H43 3113 2.376 2.532 5.625 -1.7328 -4.2387 -1.3318 23dop H44 3114 2.495 2.448 5.729 -0.4212 -1.2262 -0.6604 23dop H34 3115 2.670 2.703 5.461 -0.1830 0.2435 1.9166 23dop H35 3116 2.505 2.735 5.515 -0.5891 -1.2358 1.1783 23dop H45 3117 2.520 2.663 5.270 2.0289 -1.2263 -0.2644 23dop H46 3118 2.420 2.543 5.373 -0.4622 0.8950 1.9836 23dop H47 3119 2.690 2.605 4.950 2.1042 0.3706 1.8282 23dop H48 3120 2.552 2.547 5.043 -0.2164 -1.4517 0.6778 23dop H49 3121 2.603 2.318 4.935 2.1684 0.4873 -0.6204 23dop O6 3122 2.695 2.409 4.772 0.1501 0.1341 0.0374 23dop C27 3123 2.725 2.527 4.707 0.3074 -0.3412 0.5629 23dop O8 3124 2.667 2.641 4.718 0.2807 0.5667 -0.3529 23dop C28 3125 2.833 2.504 4.605 -0.8315 -0.9335 0.1848 23dop H52 3126 2.790 2.431 4.536 0.2792 -1.9084 0.4838 23dop H53 3127 2.913 2.458 4.663 -1.2519 -2.8782 -0.6917 23dop C29 3128 2.875 2.632 4.537 -0.6666 -0.4104 0.4482 23dop H54 3129 2.923 2.696 4.611 0.0933 -2.0573 1.4572 23dop H55 3130 2.791 2.687 4.495 1.2478 1.2207 -1.4679 23dop C30 3131 2.955 2.595 4.417 -0.2195 0.2227 0.4916 23dop H56 3132 2.898 2.534 4.346 0.1111 0.8808 -0.3629 23dop H57 3133 3.044 2.541 4.451 0.5507 1.0153 -0.2043 23dop C31 3134 3.018 2.717 4.337 -0.0346 0.5124 0.6623 23dop H58 3135 3.085 2.767 4.407 1.0557 0.9713 -0.6642 23dop H59 3136 2.938 2.790 4.323 -0.1216 0.1414 -0.9749 23dop C32 3137 3.096 2.676 4.209 -0.0794 -0.2162 0.0646 23dop H60 3138 3.193 2.633 4.233 -0.0529 0.4731 1.2500 23dop H61 3139 3.119 2.776 4.170 -1.8150 0.2148 0.0236 23dop C33 3140 3.025 2.600 4.092 0.0907 0.6156 -0.6654 23dop H62 3141 2.928 2.640 4.064 -0.8364 0.1637 1.6375 23dop H63 3142 3.017 2.492 4.108 0.2849 0.4102 -1.9262 23dop C34 3143 3.118 2.614 3.964 -0.5347 -0.4752 -0.5370 23dop H64 3144 3.215 2.568 3.985 -0.3467 -0.3982 -1.2349 23dop H65 3145 3.135 2.717 3.933 1.7804 0.3890 3.0040 23dop C35 3146 3.059 2.547 3.844 -0.3344 0.4979 -0.3682 23dop H66 3147 3.112 2.454 3.830 0.8185 0.8967 1.0804 23dop C36 3148 2.969 2.605 3.763 0.6377 0.1217 -0.2396 23dop H67 3149 2.928 2.549 3.679 -0.9692 -2.0709 1.8646 23dop C37 3150 2.888 2.732 3.793 0.6148 -0.1132 -0.1006 23dop H68 3151 2.880 2.749 3.900 0.3446 2.0165 -0.4078 23dop H69 3152 2.785 2.706 3.768 0.7793 -4.4811 2.7064 23dop C38 3153 2.961 2.849 3.724 -0.0994 -0.0421 0.2359 23dop H70 3154 2.937 2.839 3.618 -0.7205 -1.7200 0.5001 23dop H71 3155 3.070 2.841 3.727 -0.0471 0.3860 -0.4683 23dop C39 3156 2.925 2.996 3.763 0.1353 0.8107 -0.2890 23dop H72 3157 2.995 3.056 3.704 0.5913 0.5721 0.0023 23dop H73 3158 2.959 3.001 3.867 -0.0374 -0.7672 -0.1270 23dop C40 3159 2.781 3.035 3.737 -0.9288 0.3641 0.1255 23dop H74 3160 2.713 2.968 3.790 -0.7318 0.0730 0.0123 23dop H75 3161 2.750 3.017 3.634 -0.0526 -2.3446 0.2471 23dop C41 3162 2.742 3.181 3.760 -0.0541 -0.0691 0.5229 23dop H76 3163 2.766 3.203 3.865 4.2597 0.6016 -0.4407 23dop H77 3164 2.633 3.171 3.753 -0.4079 3.5732 -1.6590 23dop C42 3165 2.780 3.285 3.654 0.2579 -0.4767 0.1303 23dop H78 3166 2.693 3.312 3.594 1.0371 -0.7920 -1.1615 23dop H79 3167 2.854 3.239 3.589 0.7318 0.9892 -0.4168 23dop C43 3168 2.840 3.414 3.709 -0.3287 -0.0519 0.7869 23dop H80 3169 2.926 3.380 3.768 -0.3885 1.2078 1.6463 23dop H81 3170 2.772 3.464 3.778 -1.0288 0.0020 0.0626 23dop C44 3171 2.896 3.506 3.593 -0.3133 -0.4289 -0.7801 23dop H82 3172 2.994 3.467 3.564 1.0686 1.8035 0.5712 23dop H83 3173 2.926 3.604 3.631 -2.5439 0.0094 -0.0262 23dop H84 3174 2.828 3.510 3.508 0.7554 2.2293 -1.6110 24dop C18 3175 0.303 2.130 5.161 0.0699 0.9698 1.3285 24dop H31 3176 0.258 2.230 5.166 -0.9577 0.6104 -0.1397 24dop H32 3177 0.358 2.130 5.067 -0.0695 -1.6270 1.1759 24dop H33 3178 0.379 2.116 5.238 -1.7409 -1.0144 2.8720 24dop C17 3179 0.209 2.009 5.153 0.5417 -0.0547 -0.0589 24dop H29 3180 0.269 1.926 5.115 -0.3531 -1.4727 1.4663 24dop H30 3181 0.171 1.982 5.252 -2.5077 1.0550 -0.7896 24dop C16 3182 0.083 2.030 5.062 0.4427 0.8284 0.7994 24dop H27 3183 0.118 2.049 4.960 -0.1660 -0.2432 0.3734 24dop H28 3184 0.006 1.952 5.058 -0.5052 1.7411 -2.9175 24dop C15 3185 -0.008 2.146 5.114 0.5301 0.4102 -0.3448 24dop H25 3186 -0.060 2.129 5.209 2.2605 0.9018 0.7381 24dop H26 3187 0.039 2.244 5.129 0.3345 0.7695 -1.9429 24dop C14 3188 -0.112 2.164 5.000 -0.1474 -0.0468 0.2975 24dop H23 3189 -0.055 2.174 4.907 -0.9981 -2.1356 -0.4923 24dop H24 3190 -0.173 2.077 4.980 -0.9593 -0.0025 2.3112 24dop C13 3191 -0.203 2.287 5.025 0.3298 0.3051 -0.3924 24dop H21 3192 -0.285 2.250 5.087 0.5173 1.7643 0.7691 24dop H22 3193 -0.162 2.372 5.080 -2.7361 2.1449 -0.7014 24dop C12 3194 -0.266 2.341 4.896 -0.1378 0.1336 0.1962 24dop H19 3195 -0.180 2.382 4.842 -0.3434 1.6290 0.9449 24dop H20 3196 -0.306 2.262 4.831 1.5128 -0.4122 -0.1967 24dop C11 3197 -0.373 2.446 4.927 -0.0536 -0.4673 0.3264 24dop H17 3198 -0.449 2.391 4.983 -0.5607 0.5378 0.6478 24dop H18 3199 -0.333 2.532 4.980 1.3257 -0.8037 -0.1295 24dop C10 3200 -0.417 2.501 4.789 0.1157 -0.1138 -0.4873 24dop H16 3201 -0.360 2.585 4.751 -0.5260 -0.0942 -1.4529 24dop C9 3202 -0.526 2.469 4.725 0.5831 -0.5287 0.2544 24dop H15 3203 -0.556 2.526 4.637 1.3414 2.1191 1.5936 24dop C8 3204 -0.611 2.343 4.760 -0.1202 -0.0875 0.0939 24dop H13 3205 -0.660 2.305 4.671 0.9755 -1.3384 -0.0029 24dop H14 3206 -0.544 2.262 4.789 -1.5866 -0.7966 1.6537 24dop C7 3207 -0.717 2.370 4.866 -0.3133 0.8084 -0.4177 24dop H11 3208 -0.753 2.273 4.902 -2.4182 1.6044 -0.2878 24dop H12 3209 -0.668 2.422 4.948 -0.1034 1.3171 -0.8585 24dop C6 3210 -0.831 2.452 4.808 0.0685 -0.4642 -0.6869 24dop H9 3211 -0.797 2.556 4.808 1.2386 -0.8374 -0.8953 24dop H10 3212 -0.858 2.425 4.705 -0.3273 -0.4051 -0.6020 24dop C5 3213 -0.948 2.454 4.903 0.0320 -0.2867 -0.2751 24dop H7 3214 -0.980 2.351 4.920 0.9359 -0.4995 0.1481 24dop H8 3215 -0.926 2.507 4.996 1.9654 0.8414 -1.3239 24dop C4 3216 -1.065 2.528 4.838 -0.0510 -0.3132 0.2923 24dop H5 3217 -1.030 2.628 4.811 1.1955 -0.6926 0.4663 24dop H6 3218 -1.102 2.472 4.752 1.5766 0.2308 -0.8166 24dop C3 3219 -1.172 2.556 4.945 -0.0916 0.6245 -0.1664 24dop H3 3220 -1.200 2.462 4.992 -1.2799 1.6556 1.2734 24dop H4 3221 -1.134 2.624 5.022 -1.9299 1.3933 0.1173 24dop C2 3222 -1.303 2.609 4.888 -0.1547 0.0784 -0.7584 24dop H1 3223 -1.306 2.629 4.781 -2.8324 0.5879 -0.6728 24dop H2 3224 -1.383 2.536 4.899 -0.5993 0.6194 -0.3450 24dop C1 3225 -1.341 2.742 4.957 -0.1870 -0.0483 -0.9699 24dop O1 3226 -1.337 2.760 5.076 -0.1571 -0.7089 -0.5035 24dop O7 3227 -1.386 2.838 4.875 -0.1819 -0.2279 -0.0865 24dop C26 3228 -1.411 2.975 4.930 0.1037 0.2648 0.5043 24dop H50 3229 -1.471 3.039 4.866 0.6144 0.7551 0.5062 24dop H51 3230 -1.467 2.964 5.023 0.8258 1.0705 1.0538 24dop C25 3231 -1.277 3.041 4.967 0.3633 0.6653 0.5012 24dop C24 3232 -1.302 3.175 5.030 -0.3499 -0.1010 1.3273 24dop O4 3233 -1.201 3.211 5.125 0.2283 -0.6920 0.4358 24dop P1 3234 -1.227 3.334 5.227 0.0574 0.1638 -0.2220 24dop O2 3235 -1.322 3.430 5.169 0.1061 0.1638 -0.0265 24dop O3 3236 -1.315 3.290 5.339 -0.0688 0.1914 0.0198 24dop O5 3237 -1.087 3.396 5.268 -0.4246 0.0160 0.0703 24dop C23 3238 -1.009 3.323 5.363 0.1823 0.7924 -0.0978 24dop C19 3239 -0.886 3.408 5.397 1.1791 0.2295 -0.1650 24dop N1 3240 -0.840 3.360 5.531 0.6220 -0.2367 -0.4530 24dop C20 3241 -0.937 3.399 5.634 -0.0923 0.2187 0.4492 24dop H36 3242 -0.893 3.369 5.729 0.0962 1.9712 0.9518 24dop H37 3243 -1.031 3.345 5.622 -0.6938 1.2765 0.2720 24dop H38 3244 -0.962 3.505 5.623 2.8016 1.3223 3.0804 24dop C21 3245 -0.704 3.425 5.548 -0.2443 -0.8935 -0.2346 24dop H39 3246 -0.661 3.387 5.641 -1.6044 -0.6045 0.5436 24dop H40 3247 -0.709 3.534 5.549 -0.6442 -0.9124 -0.4420 24dop H41 3248 -0.653 3.389 5.459 0.2612 -1.0101 0.0973 24dop C22 3249 -0.813 3.217 5.540 -0.3785 0.7130 0.2236 24dop H42 3250 -0.748 3.182 5.459 1.3427 -1.0765 2.2657 24dop H43 3251 -0.908 3.165 5.528 -0.2492 0.7824 -1.3955 24dop H44 3252 -0.766 3.180 5.631 -0.7522 -0.6610 -0.1242 24dop H34 3253 -0.799 3.385 5.336 0.9369 -2.2713 0.3448 24dop H35 3254 -0.913 3.514 5.396 -2.1608 -0.4890 0.0424 24dop H45 3255 -1.074 3.308 5.449 0.0455 -1.2128 -0.4849 24dop H46 3256 -0.990 3.225 5.317 0.6813 -0.2203 2.1694 24dop H47 3257 -1.316 3.253 4.953 0.6596 -1.6881 -0.5524 24dop H48 3258 -1.395 3.175 5.087 -0.1355 0.4896 1.6847 24dop H49 3259 -1.222 2.972 5.031 2.4872 1.1487 -0.7184 24dop O6 3260 -1.206 3.064 4.846 -0.1851 0.1030 0.1795 24dop C27 3261 -1.112 2.981 4.805 -1.0939 -0.1419 -0.0229 24dop O8 3262 -1.075 2.884 4.870 0.2891 0.5271 0.2108 24dop C28 3263 -1.060 3.013 4.670 -0.3724 -0.3684 -0.2582 24dop H52 3264 -0.998 3.100 4.691 1.3504 -1.8420 1.0416 24dop H53 3265 -1.135 3.049 4.599 -0.6415 -2.4101 -1.0943 24dop C29 3266 -0.979 2.898 4.614 0.2146 -1.0290 0.1788 24dop H54 3267 -1.045 2.818 4.580 -1.3745 0.1646 0.3185 24dop H55 3268 -0.905 2.860 4.684 1.0053 1.1102 0.5789 24dop C30 3269 -0.908 2.948 4.486 -0.4595 0.7277 0.4446 24dop H56 3270 -0.832 3.014 4.529 0.2380 0.8414 -0.8936 24dop H57 3271 -0.978 3.008 4.427 -2.7108 -1.5601 0.5996 24dop C31 3272 -0.840 2.840 4.401 0.1398 -0.0234 -0.1423 24dop H58 3273 -0.766 2.904 4.352 -1.3191 2.0707 0.2472 24dop H59 3274 -0.910 2.796 4.331 -0.9957 -0.5277 1.2650 24dop C32 3275 -0.772 2.727 4.479 -0.6499 -0.6472 0.9317 24dop H60 3276 -0.837 2.678 4.552 -0.7892 -3.4641 -0.9336 24dop H61 3277 -0.694 2.774 4.538 -0.1431 -0.2301 -0.0541 24dop C33 3278 -0.704 2.614 4.394 -0.1255 -0.6680 0.3602 24dop H62 3279 -0.785 2.576 4.333 0.4496 -0.0657 -0.8109 24dop H63 3280 -0.661 2.542 4.465 0.5082 0.9648 1.7104 24dop C34 3281 -0.586 2.684 4.319 0.0202 -0.9109 -0.2520 24dop H64 3282 -0.518 2.718 4.398 1.2607 -0.5364 -1.4243 24dop H65 3283 -0.619 2.775 4.268 2.2327 -0.7302 -1.4939 24dop C35 3284 -0.508 2.594 4.240 -0.4776 -0.6218 0.7217 24dop H66 3285 -0.424 2.541 4.285 -0.0892 -2.0852 -1.5345 24dop C36 3286 -0.530 2.568 4.111 -0.1450 -0.0119 0.1478 24dop H67 3287 -0.463 2.504 4.055 0.9087 -0.0309 1.3864 24dop C37 3288 -0.642 2.632 4.031 0.5145 0.1657 0.3688 24dop H68 3289 -0.598 2.704 3.962 -2.4213 1.0482 -0.7378 24dop H69 3290 -0.710 2.692 4.093 1.9642 0.6655 1.5221 24dop C38 3291 -0.731 2.528 3.964 0.2585 0.0356 -0.1544 24dop H70 3292 -0.815 2.583 3.921 0.2742 0.0231 -0.1994 24dop H71 3293 -0.756 2.460 4.046 0.3609 -1.2509 -1.1525 24dop C39 3294 -0.658 2.461 3.847 -0.0201 -0.1109 -0.1534 24dop H72 3295 -0.565 2.416 3.883 0.8016 1.9400 0.4001 24dop H73 3296 -0.622 2.531 3.771 0.2259 -0.6387 -0.5317 24dop C40 3297 -0.740 2.350 3.781 0.9756 0.4997 0.0173 24dop H74 3298 -0.832 2.391 3.738 0.8722 0.2391 -0.0119 24dop H75 3299 -0.783 2.290 3.861 1.6574 0.2762 0.2245 24dop C41 3300 -0.659 2.265 3.681 -0.3014 0.5298 0.9670 24dop H76 3301 -0.586 2.211 3.741 -0.6437 0.7496 1.5953 24dop H77 3302 -0.611 2.331 3.609 0.3737 0.6232 1.4945 24dop C42 3303 -0.742 2.161 3.603 0.0730 0.9738 0.2749 24dop H78 3304 -0.825 2.205 3.548 -0.7407 1.8103 2.0734 24dop H79 3305 -0.789 2.094 3.676 0.8374 -1.1905 -1.1191 24dop C43 3306 -0.644 2.082 3.508 -0.1784 0.1087 0.5717 24dop H80 3307 -0.564 2.026 3.557 -0.8686 0.3585 2.0403 24dop H81 3308 -0.593 2.156 3.446 2.4704 -2.2429 -0.2686 24dop C44 3309 -0.719 1.982 3.413 -0.3600 -0.4006 -0.3259 24dop H82 3310 -0.783 1.914 3.469 -0.6092 0.5746 0.6105 24dop H83 3311 -0.645 1.922 3.360 -2.0956 -2.3329 -0.6915 24dop H84 3312 -0.774 2.036 3.334 -0.3372 -0.1373 -0.1650 25dop C18 3313 4.122 2.858 3.737 0.0563 -0.8781 0.0781 25dop H31 3314 4.084 2.800 3.822 -3.3445 1.4496 0.3686 25dop H32 3315 4.211 2.815 3.691 -1.2920 0.3462 -4.1572 25dop H33 3316 4.047 2.875 3.659 -1.3766 0.3769 1.6420 25dop C17 3317 4.149 2.998 3.801 -0.0093 0.1179 -0.5842 25dop H29 3318 4.220 3.055 3.742 0.6535 2.3606 2.1474 25dop H30 3319 4.055 3.053 3.790 0.3612 0.6407 -1.1462 25dop C16 3320 4.192 2.983 3.954 -0.3026 -0.3749 0.6851 25dop H27 3321 4.119 2.916 3.999 -3.4492 1.1785 -1.6539 25dop H28 3322 4.293 2.947 3.971 0.4296 1.1903 -0.0728 25dop C15 3323 4.178 3.123 4.014 -0.2823 -0.3755 0.4635 25dop H25 3324 4.266 3.186 3.996 0.6073 0.4181 5.9043 25dop H26 3325 4.089 3.166 3.968 -0.7849 -0.5981 1.2197 25dop C14 3326 4.140 3.129 4.168 0.0632 0.9400 -0.5984 25dop H23 3327 4.073 3.044 4.182 2.9972 -1.2058 1.7169 25dop H24 3328 4.228 3.110 4.229 1.2970 1.2448 -2.1844 25dop C13 3329 4.064 3.254 4.203 -0.2644 -1.0369 -0.0634 25dop H21 3330 3.961 3.256 4.167 -0.7361 0.2059 1.2526 25dop H22 3331 4.044 3.239 4.310 -0.1154 -2.9495 -0.2713 25dop C12 3332 4.139 3.387 4.178 -0.0701 -0.7266 0.0634 25dop H19 3333 4.243 3.366 4.152 0.3719 3.8941 -3.0892 25dop H20 3334 4.085 3.439 4.098 -0.6886 -1.1281 0.2048 25dop C11 3335 4.140 3.477 4.299 -0.1101 0.1762 -1.1086 25dop H17 3336 4.038 3.506 4.329 0.9649 0.7094 2.6519 25dop H18 3337 4.186 3.428 4.385 0.3488 1.1080 -0.8001 25dop C10 3338 4.234 3.595 4.271 0.0141 -0.5620 0.1037 25dop H16 3339 4.339 3.573 4.252 1.0390 4.0098 -0.7176 25dop C9 3340 4.211 3.726 4.257 0.1330 -0.0982 -0.1657 25dop H15 3341 4.286 3.803 4.238 0.1657 0.7546 2.8944 25dop C8 3342 4.082 3.789 4.283 0.1185 0.7768 0.0863 25dop H13 3343 4.053 3.830 4.186 1.4617 0.2450 -0.5620 25dop H14 3344 4.012 3.711 4.316 0.4466 -0.5217 -2.0585 25dop C7 3345 4.098 3.898 4.391 -0.4764 0.6657 0.3738 25dop H11 3346 4.133 3.848 4.482 0.7916 1.3773 0.3123 25dop H12 3347 4.180 3.962 4.357 -1.5519 3.5493 2.8524 25dop C6 3348 3.963 3.970 4.399 0.4824 0.0435 0.1628 25dop H9 3349 3.934 4.022 4.307 2.1075 2.1949 0.7696 25dop H10 3350 3.894 3.886 4.412 1.5035 -0.6775 1.1032 25dop C5 3351 3.960 4.073 4.512 -0.2674 0.0753 -1.0018 25dop H7 3352 3.854 4.099 4.516 -0.1107 0.7546 -1.1308 25dop H8 3353 3.986 4.038 4.612 -2.4512 -0.5405 -0.5841 25dop C4 3354 4.038 4.208 4.488 -0.8349 0.7439 0.5453 25dop H5 3355 4.140 4.169 4.479 -1.2739 -0.0718 -1.2565 25dop H6 3356 4.012 4.251 4.392 0.9606 1.6189 0.4020 25dop C3 3357 4.037 4.302 4.602 -0.4303 0.4451 0.6459 25dop H3 3358 4.053 4.250 4.697 1.5533 -0.0854 0.0834 25dop H4 3359 4.114 4.378 4.588 -0.2789 -0.1147 -2.1131 25dop C2 3360 3.905 4.381 4.624 0.4064 -0.1945 0.1106 25dop H1 3361 3.876 4.441 4.537 -0.5410 0.3190 0.7482 25dop H2 3362 3.815 4.319 4.631 -0.7310 1.2927 -0.6137 25dop C1 3363 3.921 4.474 4.746 0.5473 -0.2961 -0.5732 25dop O1 3364 4.012 4.468 4.827 0.1857 -0.1624 0.1578 25dop O7 3365 3.816 4.559 4.756 -0.0470 0.3963 -0.6375 25dop C26 3366 3.787 4.634 4.872 0.4940 -0.6020 0.1633 25dop H50 3367 3.883 4.671 4.908 0.6644 0.0398 -0.9093 25dop H51 3368 3.716 4.708 4.835 -0.9761 -2.0206 0.0236 25dop C25 3369 3.716 4.543 4.987 0.2226 0.5567 0.4354 25dop C24 3370 3.696 4.625 5.123 0.1220 0.5734 0.0019 25dop O4 3371 3.654 4.542 5.235 0.1493 0.2806 0.3028 25dop P1 3372 3.670 4.593 5.380 -0.0538 -0.1523 0.1295 25dop O2 3373 3.692 4.483 5.472 -0.2781 -0.4783 0.2022 25dop O3 3374 3.802 4.650 5.423 0.0434 -0.4258 -0.0792 25dop O5 3375 3.537 4.677 5.402 -0.1825 -0.2296 0.1624 25dop C23 3376 3.551 4.816 5.420 0.5660 1.0543 -0.7610 25dop C19 3377 3.603 4.850 5.571 -0.3543 0.4544 -0.5996 25dop N1 3378 3.516 4.805 5.687 -0.7157 0.0212 0.0780 25dop C20 3379 3.384 4.867 5.677 -0.5974 0.2851 0.2635 25dop H36 3380 3.385 4.976 5.672 0.3314 0.2224 -2.4629 25dop H37 3381 3.337 4.838 5.772 1.3525 -2.3048 0.5393 25dop H38 3382 3.333 4.830 5.589 -0.4120 0.5820 0.0262 25dop C21 3383 3.584 4.834 5.825 -0.2297 -0.1433 0.3288 25dop H39 3384 3.611 4.938 5.840 -2.6979 0.4911 0.7088 25dop H40 3385 3.676 4.775 5.830 1.4123 2.3451 0.8917 25dop H41 3386 3.516 4.825 5.909 -0.0161 2.8801 0.9055 25dop C22 3387 3.505 4.655 5.677 0.8596 -0.3188 0.7904 25dop H42 3388 3.484 4.635 5.782 0.0086 4.4339 1.7793 25dop H43 3389 3.598 4.610 5.643 0.8464 0.3543 -0.1621 25dop H44 3390 3.425 4.625 5.610 0.1940 1.3828 0.7789 25dop H34 3391 3.696 4.796 5.590 -0.6001 0.5369 1.0071 25dop H35 3392 3.615 4.957 5.583 -3.0469 0.7873 -0.3178 25dop H45 3393 3.621 4.845 5.341 -0.2691 -0.6707 -2.2209 25dop H46 3394 3.453 4.859 5.396 0.1444 0.8721 0.5376 25dop H47 3395 3.629 4.711 5.112 0.7248 1.5810 3.1199 25dop H48 3396 3.797 4.664 5.139 0.4343 0.4942 -1.6294 25dop H49 3397 3.762 4.445 4.998 -1.8122 -0.7527 -1.9176 25dop O6 3398 3.575 4.524 4.932 -1.1277 0.1101 -0.5596 25dop C27 3399 3.551 4.423 4.845 -0.4162 0.2196 -0.2341 25dop O8 3400 3.633 4.338 4.807 -0.5019 -0.3090 -0.0784 25dop C28 3401 3.419 4.435 4.785 -0.2228 -0.5867 0.2415 25dop H52 3402 3.370 4.525 4.823 -0.3066 0.1690 -1.5440 25dop H53 3403 3.359 4.347 4.809 -1.4787 0.0212 -0.5400 25dop C29 3404 3.428 4.422 4.627 0.3595 0.0470 0.4458 25dop H54 3405 3.328 4.406 4.586 0.3556 1.0173 0.0458 25dop H55 3406 3.487 4.334 4.599 0.6840 0.3006 0.3211 25dop C30 3407 3.501 4.545 4.566 0.4772 0.0355 0.3767 25dop H56 3408 3.581 4.580 4.632 0.8444 -0.3617 0.1430 25dop H57 3409 3.420 4.619 4.563 -0.3078 -0.8163 -2.1315 25dop C31 3410 3.563 4.516 4.429 -0.2489 -0.2301 -0.2835 25dop H58 3411 3.645 4.448 4.452 -0.6155 -0.2174 1.1721 25dop H59 3412 3.602 4.609 4.387 1.7240 -1.0841 -0.4580 25dop C32 3413 3.461 4.465 4.332 0.6994 -0.4883 0.1566 25dop H60 3414 3.381 4.538 4.317 1.7827 1.2522 2.1687 25dop H61 3415 3.412 4.372 4.363 -0.1236 -0.5486 -1.2558 25dop C33 3416 3.535 4.449 4.193 0.4408 -0.7112 0.0465 25dop H62 3417 3.628 4.396 4.214 0.8844 -0.2387 -0.7057 25dop H63 3418 3.569 4.548 4.164 -2.0896 0.0889 -0.4709 25dop C34 3419 3.444 4.381 4.087 -0.1415 -0.3958 -0.3107 25dop H64 3420 3.356 4.441 4.062 1.9315 2.3558 -1.5883 25dop H65 3421 3.399 4.295 4.136 1.5059 -1.4813 -0.6382 25dop C35 3422 3.526 4.342 3.973 0.6809 -0.8254 0.4656 25dop H66 3423 3.609 4.275 3.995 -0.6255 -2.7137 -0.0685 25dop C36 3424 3.518 4.383 3.847 0.9742 -0.9649 0.4792 25dop H67 3425 3.601 4.358 3.780 2.1529 2.4831 0.4878 25dop C37 3426 3.415 4.473 3.788 0.8903 0.0813 0.5465 25dop H68 3427 3.445 4.528 3.699 0.1915 -0.3572 0.0280 25dop H69 3428 3.395 4.547 3.866 0.1031 -1.1141 1.5305 25dop C38 3429 3.280 4.398 3.761 -0.7656 0.0920 0.1477 25dop H70 3430 3.242 4.362 3.856 -1.2642 -0.2611 -0.1773 25dop H71 3431 3.311 4.316 3.695 1.0592 2.1000 -1.6567 25dop C39 3432 3.190 4.497 3.693 -0.4263 -0.6576 0.2991 25dop H72 3433 3.246 4.547 3.613 1.1548 2.5935 3.1848 25dop H73 3434 3.164 4.579 3.760 0.5234 0.8838 -1.1244 25dop C40 3435 3.068 4.424 3.628 -0.1981 0.0494 0.4911 25dop H74 3436 3.024 4.361 3.706 0.5604 0.4570 1.2612 25dop H75 3437 3.096 4.359 3.544 -0.7342 0.8132 -0.2944 25dop C41 3438 2.966 4.515 3.566 0.0427 -0.2284 -0.5660 25dop H76 3439 2.875 4.464 3.532 -0.6528 1.6181 -1.5872 25dop H77 3440 3.001 4.555 3.471 1.3464 1.3251 0.5338 25dop C42 3441 2.921 4.632 3.654 -0.4122 0.4168 -0.2749 25dop H78 3442 3.005 4.702 3.643 -0.7547 0.9139 0.2245 25dop H79 3443 2.914 4.604 3.760 -0.6539 -1.3735 -0.7249 25dop C43 3444 2.796 4.713 3.617 -0.2118 0.6273 0.4581 25dop H80 3445 2.788 4.794 3.690 -0.3341 1.2248 -0.2027 25dop H81 3446 2.701 4.658 3.614 0.2120 -0.3157 2.7047 25dop C44 3447 2.814 4.777 3.477 -0.1593 -0.1299 0.6005 25dop H82 3448 2.720 4.827 3.454 -0.5192 -0.6144 0.9904 25dop H83 3449 2.833 4.703 3.399 1.6609 0.9546 -0.0446 25dop H84 3450 2.891 4.855 3.480 -0.5944 0.3703 -0.6553 26dop C18 3451 0.693 2.841 3.291 -0.5742 0.1887 0.3700 26dop H31 3452 0.647 2.885 3.202 0.0233 -0.7324 -0.4252 26dop H32 3453 0.774 2.778 3.254 0.6587 2.6226 -1.2909 26dop H33 3454 0.739 2.910 3.362 2.4820 -0.2596 -1.0303 26dop C17 3455 0.593 2.754 3.374 -1.0627 0.2338 0.0144 26dop H29 3456 0.639 2.725 3.468 -2.5992 -2.3842 0.0733 26dop H30 3457 0.504 2.816 3.392 1.2478 3.8892 -0.1292 26dop C16 3458 0.550 2.615 3.322 0.6834 -0.0203 -0.5108 26dop H27 3459 0.474 2.628 3.244 0.4031 1.1194 -0.0658 26dop H28 3460 0.639 2.568 3.280 2.1054 0.2120 2.0279 26dop C15 3461 0.484 2.526 3.429 -0.3748 0.2915 0.0154 26dop H25 3462 0.440 2.438 3.382 1.0377 -0.3817 -0.0855 26dop H26 3463 0.554 2.493 3.506 -1.6313 0.4784 1.2919 26dop C14 3464 0.361 2.597 3.494 0.0155 0.1185 -0.7212 26dop H23 3465 0.397 2.685 3.549 -0.4545 1.5191 -2.5479 26dop H24 3466 0.290 2.624 3.416 0.0433 1.5228 -0.2964 26dop C13 3467 0.291 2.507 3.589 0.3476 0.0743 -0.4541 26dop H21 3468 0.193 2.541 3.622 -1.1567 -4.2255 0.0918 26dop H22 3469 0.255 2.418 3.537 0.7586 -0.0314 -0.5604 26dop C12 3470 0.381 2.461 3.709 -0.3318 -0.6740 0.1062 26dop H19 3471 0.464 2.394 3.686 0.8642 0.5900 0.6148 26dop H20 3472 0.439 2.545 3.747 1.7351 -2.0418 0.1057 26dop C11 3473 0.294 2.406 3.829 -0.2522 -0.1602 0.0038 26dop H17 3474 0.234 2.328 3.783 0.5950 -3.2305 3.6194 26dop H18 3475 0.354 2.346 3.898 -2.3365 -1.3982 0.8380 26dop C10 3476 0.213 2.524 3.890 -0.7939 0.4586 0.4910 26dop H16 3477 0.107 2.533 3.865 -0.6845 0.7401 0.1178 26dop C9 3478 0.267 2.626 3.962 0.2974 -0.0359 0.5236 26dop H15 3479 0.218 2.715 4.002 0.5325 0.4474 -0.2346 26dop C8 3480 0.408 2.635 4.012 0.6626 0.0195 -0.2034 26dop H13 3481 0.457 2.538 4.011 1.2407 0.2517 -3.5064 26dop H14 3482 0.464 2.694 3.939 0.4211 1.4921 0.7572 26dop C7 3483 0.413 2.701 4.150 0.3665 -0.0292 0.1719 26dop H11 3484 0.515 2.686 4.185 0.0694 -0.7339 0.7563 26dop H12 3485 0.380 2.805 4.148 -1.1790 -0.4014 -3.6478 26dop C6 3486 0.334 2.617 4.259 0.0672 0.7401 -0.4470 26dop H9 3487 0.240 2.578 4.220 1.3399 -2.4668 -0.5369 26dop H10 3488 0.402 2.539 4.293 -0.1693 0.8519 0.3049 26dop C5 3489 0.313 2.695 4.391 0.4603 0.2111 -0.5856 26dop H7 3490 0.245 2.774 4.360 -0.1496 -0.2066 -0.3190 26dop H8 3491 0.255 2.634 4.460 -0.1822 0.1804 -1.1489 26dop C4 3492 0.442 2.747 4.460 0.5695 1.1326 0.0250 26dop H5 3493 0.526 2.687 4.426 1.0564 1.5986 0.4053 26dop H6 3494 0.450 2.848 4.418 0.9263 0.9631 -0.3154 26dop C3 3495 0.437 2.743 4.614 0.0301 0.5699 -0.5841 26dop H3 3496 0.359 2.817 4.633 -0.0069 0.6285 -0.9756 26dop H4 3497 0.406 2.646 4.654 -1.2683 1.0024 -0.4935 26dop C2 3498 0.576 2.780 4.667 0.1739 0.1525 0.6173 26dop H1 3499 0.637 2.694 4.696 -1.6033 -1.4775 -0.2267 26dop H2 3500 0.635 2.835 4.594 0.6364 -1.8502 -0.5927 26dop C1 3501 0.561 2.853 4.792 0.0325 0.1358 0.0525 26dop O1 3502 0.604 2.963 4.798 0.3759 -0.5665 0.3436 26dop O7 3503 0.508 2.786 4.893 0.5767 -0.0418 -0.3147 26dop C26 3504 0.518 2.843 5.030 -0.1220 -0.3804 0.8070 26dop H50 3505 0.485 2.762 5.095 -1.3056 -2.4270 -2.1563 26dop H51 3506 0.618 2.878 5.058 0.5068 -1.6578 0.2487 26dop C25 3507 0.417 2.960 5.044 -0.9025 -0.2730 -0.6096 26dop C24 3508 0.410 3.014 5.189 -0.5184 -0.6949 -0.1383 26dop O4 3509 0.356 2.910 5.276 -0.0793 0.0994 0.3200 26dop P1 3510 0.331 2.931 5.434 -0.1929 -0.1701 -0.5536 26dop O2 3511 0.445 2.905 5.528 0.5008 0.1961 -0.3412 26dop O3 3512 0.290 3.072 5.461 0.2259 0.0067 -0.4110 26dop O5 3513 0.205 2.840 5.456 0.6978 -0.2570 -0.5529 26dop C23 3514 0.075 2.883 5.406 -0.2528 -0.0138 -0.2849 26dop C19 3515 -0.030 2.767 5.424 -0.5190 0.5097 0.3929 26dop N1 3516 -0.050 2.720 5.570 0.0296 -0.3577 0.2792 26dop C20 3517 0.072 2.640 5.613 0.1444 -0.1687 -0.0355 26dop H36 3518 0.073 2.614 5.719 1.6159 -0.7778 -0.1681 26dop H37 3519 0.158 2.702 5.587 -0.6146 -0.0094 -2.4581 26dop H38 3520 0.083 2.548 5.556 -1.7728 -1.3605 1.4095 26dop C21 3521 -0.168 2.633 5.581 0.6258 -0.5523 -0.3855 26dop H39 3522 -0.173 2.595 5.683 0.1208 1.2819 0.3035 26dop H40 3523 -0.159 2.548 5.513 -0.2047 -0.7323 -0.2766 26dop H41 3524 -0.256 2.691 5.555 0.3771 -0.1190 1.3404 26dop C22 3525 -0.063 2.832 5.665 0.1970 -0.3222 0.1404 26dop H42 3526 -0.061 2.792 5.767 -0.4459 -1.3341 -0.2341 26dop H43 3527 -0.154 2.891 5.649 -0.1472 -0.2152 2.2027 26dop H44 3528 0.032 2.883 5.650 -0.5775 0.5124 -2.4347 26dop H34 3529 -0.129 2.786 5.383 -0.8026 1.6787 1.5492 26dop H35 3530 0.015 2.680 5.376 0.0169 -0.1689 2.0742 26dop H45 3531 0.043 2.972 5.462 -0.2628 0.2124 -0.6428 26dop H46 3532 0.103 2.915 5.306 -1.7041 1.5516 -0.2399 26dop H47 3533 0.508 3.051 5.220 -2.0864 1.5315 2.7103 26dop H48 3534 0.335 3.093 5.197 0.6409 0.2657 2.0564 26dop H49 3535 0.450 3.045 4.985 -0.2897 0.7184 1.0796 26dop O6 3536 0.287 2.922 4.997 -0.1862 -0.2792 -0.2780 26dop C27 3537 0.201 3.024 4.970 0.1397 0.2571 -0.6351 26dop O8 3538 0.220 3.141 4.976 0.1669 0.0547 -0.6857 26dop C28 3539 0.073 2.964 4.910 -0.2626 -0.1155 -0.2136 26dop H52 3540 -0.017 3.007 4.956 0.9429 1.3176 0.8781 26dop H53 3541 0.061 2.863 4.951 -1.7656 0.4109 0.7277 26dop C29 3542 0.073 2.961 4.756 -0.2096 0.5022 0.5522 26dop H54 3543 0.174 2.930 4.728 0.0443 -4.8664 5.6069 26dop H55 3544 0.059 3.064 4.722 1.2358 0.2770 -0.8216 26dop C30 3545 -0.043 2.878 4.699 -0.5544 0.4165 -0.3264 26dop H56 3546 -0.143 2.907 4.732 -0.7674 -0.1035 -0.5066 26dop H57 3547 -0.045 2.774 4.731 -2.1739 -0.0099 -1.6811 26dop C31 3548 -0.030 2.883 4.541 -0.3215 -0.4025 0.3285 26dop H58 3549 0.072 2.856 4.513 -0.2774 -0.8267 0.8907 26dop H59 3550 -0.053 2.985 4.510 -2.3125 -0.9936 -0.2942 26dop C32 3551 -0.135 2.793 4.475 0.3559 -0.1868 -0.2096 26dop H60 3552 -0.139 2.815 4.368 0.1812 0.6715 -0.0360 26dop H61 3553 -0.231 2.825 4.516 1.8695 3.8872 0.6759 26dop C33 3554 -0.109 2.641 4.505 0.3356 0.3574 0.2437 26dop H62 3555 -0.187 2.606 4.574 -0.5429 -0.5063 -1.1439 26dop H63 3556 -0.009 2.647 4.549 0.7815 -1.0591 -0.5190 26dop C34 3557 -0.131 2.548 4.388 -0.7104 -0.2114 -0.8066 26dop H64 3558 -0.090 2.593 4.297 0.1478 -0.5409 -0.5937 26dop H65 3559 -0.239 2.542 4.371 -0.7830 -0.4696 -0.2565 26dop C35 3560 -0.055 2.422 4.417 0.3102 0.1453 0.3958 26dop H66 3561 0.041 2.415 4.365 -0.7163 -0.6181 -1.4834 26dop C36 3562 -0.114 2.310 4.472 0.3091 -0.5642 -0.5648 26dop H67 3563 -0.058 2.217 4.478 1.2264 0.0813 2.6443 26dop C37 3564 -0.265 2.291 4.502 -0.5623 0.0176 -0.4904 26dop H68 3565 -0.302 2.389 4.532 -1.0704 -0.0920 -0.7572 26dop H69 3566 -0.281 2.215 4.579 2.0994 0.1429 0.3009 26dop C38 3567 -0.346 2.253 4.379 0.2856 -0.4282 -0.6042 26dop H70 3568 -0.295 2.175 4.323 -1.7160 -0.1214 -3.0429 26dop H71 3569 -0.331 2.331 4.304 1.7288 0.7569 0.8285 26dop C39 3570 -0.499 2.223 4.398 -0.2759 -0.0080 -0.1535 26dop H72 3571 -0.531 2.308 4.460 0.8541 0.2969 0.0324 26dop H73 3572 -0.512 2.131 4.456 2.2326 -1.2259 -1.3759 26dop C40 3573 -0.581 2.221 4.266 -0.2935 -0.0973 -0.9024 26dop H74 3574 -0.529 2.154 4.197 -1.3522 -1.1400 -0.7045 26dop H75 3575 -0.591 2.315 4.210 -1.5815 1.3185 1.5542 26dop C41 3576 -0.726 2.164 4.286 -1.0627 -0.0288 -0.3564 26dop H76 3577 -0.781 2.240 4.342 -2.1153 -1.2245 0.3045 26dop H77 3578 -0.723 2.075 4.350 -0.5067 0.3905 0.2196 26dop C42 3579 -0.796 2.135 4.152 -0.1437 0.1433 -0.0350 26dop H78 3580 -0.725 2.069 4.102 1.1078 2.4991 -1.5225 26dop H79 3581 -0.800 2.235 4.108 2.3184 0.9631 1.3556 26dop C43 3582 -0.935 2.076 4.177 0.0241 -0.5085 0.2754 26dop H80 3583 -0.930 2.000 4.255 -0.7249 0.5014 1.3428 26dop H81 3584 -0.978 2.035 4.085 -0.9140 -0.6654 0.7634 26dop C44 3585 -1.043 2.177 4.235 -0.5510 -0.0243 -0.2944 26dop H82 3586 -1.017 2.204 4.338 -0.5229 -1.3205 0.0563 26dop H83 3587 -1.135 2.120 4.245 -0.5692 0.2071 1.1117 26dop H84 3588 -1.058 2.262 4.168 -2.8623 -0.5311 -0.4952 27dop C18 3589 4.607 1.990 3.737 -0.3743 0.5044 0.0714 27dop H31 3590 4.579 2.089 3.775 2.9824 0.5329 2.9657 27dop H32 3591 4.519 1.929 3.720 -0.0505 -0.0671 0.4278 27dop H33 3592 4.665 2.010 3.646 0.1843 1.1334 0.5535 27dop C17 3593 4.700 1.929 3.837 -0.7830 -0.0973 0.5962 27dop H29 3594 4.694 1.823 3.809 -0.1833 0.5355 -2.2249 27dop H30 3595 4.798 1.967 3.810 0.4320 -1.7565 2.3928 27dop C16 3596 4.660 1.953 3.983 -0.8392 -0.2461 0.1899 27dop H27 3597 4.702 2.050 4.012 -0.1979 -1.1674 2.6515 27dop H28 3598 4.551 1.958 3.991 -0.9506 0.5717 -1.5373 27dop C15 3599 4.727 1.846 4.074 0.3793 0.9282 0.2718 27dop H25 3600 4.719 1.746 4.030 -1.2207 0.9460 0.4883 27dop H26 3601 4.837 1.850 4.076 0.5553 -0.9744 -1.7989 27dop C14 3602 4.665 1.834 4.214 0.0043 0.4328 0.4647 27dop H23 3603 4.650 1.929 4.266 -0.1092 0.7444 -0.1283 27dop H24 3604 4.567 1.786 4.205 0.9637 -1.8676 1.4741 27dop C13 3605 4.747 1.736 4.299 -0.1538 -0.4197 0.1392 27dop H21 3606 4.677 1.677 4.359 0.0634 -2.0574 -1.1470 27dop H22 3607 4.801 1.667 4.234 0.6495 0.7383 -0.4578 27dop C12 3608 4.855 1.816 4.383 0.3939 0.1431 0.1831 27dop H19 3609 4.914 1.883 4.321 -1.1628 -0.2559 -1.8377 27dop H20 3610 4.813 1.890 4.452 0.5794 0.4802 -0.0639 27dop C11 3611 4.952 1.728 4.468 -0.6449 0.2812 -0.1392 27dop H17 3612 5.008 1.664 4.400 0.9499 1.0709 0.3798 27dop H18 3613 5.030 1.787 4.517 0.4797 -0.5505 -0.8831 27dop C10 3614 4.870 1.648 4.570 0.2687 0.8591 0.2472 27dop H16 3615 4.823 1.563 4.521 -0.4683 2.6128 -2.2440 27dop C9 3616 4.844 1.677 4.694 0.4206 0.0044 -0.8254 27dop H15 3617 4.776 1.614 4.751 -0.6337 1.6382 -0.1881 27dop C8 3618 4.899 1.800 4.762 0.6926 0.2298 0.2754 27dop H13 3619 4.884 1.896 4.712 0.7091 -0.2581 -0.6835 27dop H14 3620 4.852 1.813 4.860 -0.9804 -0.5183 -0.3934 27dop C7 3621 5.048 1.775 4.804 -0.2470 0.0443 0.2437 27dop H11 3622 5.103 1.719 4.728 -1.4448 -1.1573 0.2139 27dop H12 3623 5.092 1.875 4.812 -0.6628 0.5379 -2.6565 27dop C6 3624 5.053 1.688 4.928 0.2110 0.8620 -0.3991 27dop H9 3625 4.999 1.739 5.008 -0.3812 0.3150 -0.4404 27dop H10 3626 5.000 1.593 4.914 1.0388 -0.0243 2.0053 27dop C5 3627 5.194 1.652 4.975 0.1721 0.0792 -0.7164 27dop H7 3628 5.249 1.601 4.895 1.2565 2.2562 -1.4417 27dop H8 3629 5.239 1.751 4.978 1.2493 -0.4073 -0.2794 27dop C4 3630 5.198 1.567 5.110 -0.8333 -0.2097 -0.2217 27dop H5 3631 5.154 1.631 5.187 -0.1869 1.9103 -1.5221 27dop H6 3632 5.140 1.475 5.104 0.6788 -1.1827 -0.1364 27dop C3 3633 5.344 1.540 5.156 0.2100 -0.3776 0.8061 27dop H3 3634 5.379 1.485 5.068 -3.6595 -1.4890 -0.2854 27dop H4 3635 5.394 1.635 5.174 0.6306 -0.8524 2.2030 27dop C2 3636 5.357 1.459 5.284 -0.8090 -0.6671 -0.0348 27dop H1 3637 5.288 1.483 5.365 -2.4819 -2.6468 -0.7851 27dop H2 3638 5.334 1.354 5.265 -0.6554 -0.4661 -1.4591 27dop C1 3639 5.501 1.458 5.340 -0.1843 -0.4278 -0.4714 27dop O1 3640 5.572 1.557 5.324 -0.1988 0.0511 0.0067 27dop O7 3641 5.537 1.356 5.424 0.3223 -0.0501 -0.1745 27dop C26 3642 5.665 1.360 5.486 0.4673 -0.5596 -0.5114 27dop H50 3643 5.742 1.389 5.413 -0.1101 0.2070 -0.8426 27dop H51 3644 5.657 1.436 5.564 0.4623 -1.9981 0.9255 27dop C25 3645 5.712 1.227 5.549 -0.4041 -0.4329 0.0586 27dop C24 3646 5.828 1.266 5.642 -0.1421 0.6092 -0.4256 27dop O4 3647 5.864 1.145 5.716 -0.4725 -0.2755 -0.2213 27dop P1 3648 6.005 1.140 5.797 0.0691 -0.0684 -0.0303 27dop O2 3649 6.014 1.008 5.861 0.1493 -0.4216 -0.8142 27dop O3 3650 6.128 1.130 5.712 0.0479 0.5610 -0.6638 27dop O5 3651 5.993 1.258 5.907 -0.1311 -0.4714 0.3271 27dop C23 3652 5.877 1.254 5.986 0.2389 0.3282 -0.0448 27dop C19 3653 5.847 1.385 6.057 -0.4854 0.0505 0.4919 27dop N1 3654 5.934 1.405 6.184 0.5238 0.2508 0.2449 27dop C20 3655 5.898 1.301 6.281 -0.5343 -0.0164 0.0389 27dop H36 3656 5.790 1.281 6.279 -0.9091 1.8495 -0.8962 27dop H37 3657 5.932 1.334 6.379 0.9677 -0.4027 -0.3257 27dop H38 3658 5.959 1.217 6.248 0.4487 1.3746 -1.8332 27dop C21 3659 5.908 1.540 6.243 -0.0746 -0.2038 0.8674 27dop H39 3660 5.919 1.615 6.164 0.1624 -0.8665 0.2618 27dop H40 3661 5.982 1.567 6.319 0.8445 -2.4267 0.8268 27dop H41 3662 5.803 1.541 6.272 -0.6998 -1.1485 -1.2264 27dop C22 3663 6.085 1.389 6.149 -0.3123 0.5458 0.3154 27dop H42 3664 6.098 1.453 6.061 -0.1650 -0.1150 -0.1483 27dop H43 3665 6.103 1.286 6.118 -0.2487 0.8710 -0.7963 27dop H44 3666 6.155 1.411 6.229 0.4551 1.4841 -0.5848 27dop H34 3667 5.883 1.465 5.992 1.7393 -0.7919 0.5884 27dop H35 3668 5.741 1.400 6.078 -0.1466 2.1023 0.9818 27dop H45 3669 5.791 1.240 5.920 0.3593 2.0425 -0.6211 27dop H46 3670 5.873 1.167 6.051 2.6557 0.2945 0.1497 27dop H47 3671 5.910 1.290 5.574 0.3998 -0.7146 -0.2658 27dop H48 3672 5.815 1.348 5.713 -0.9663 0.6821 -0.6464 27dop H49 3673 5.629 1.181 5.604 1.0197 -2.6084 0.4954 27dop O6 3674 5.754 1.136 5.451 -0.2179 0.1618 0.4680 27dop C27 3675 5.672 1.053 5.388 -0.3817 -0.4091 0.1526 27dop O8 3676 5.554 1.042 5.414 -0.3161 0.0827 0.1183 27dop C28 3677 5.727 0.994 5.263 0.4332 -0.3220 -0.6840 27dop H52 3678 5.692 0.891 5.260 -0.7615 -0.0142 1.2968 27dop H53 3679 5.835 0.984 5.278 0.4306 -1.0450 -1.1222 27dop C29 3680 5.679 1.063 5.131 -0.2797 -0.8311 0.0913 27dop H54 3681 5.572 1.050 5.115 -0.1113 -0.1295 -1.8594 27dop H55 3682 5.728 1.007 5.050 3.1047 -0.3483 1.6065 27dop C30 3683 5.710 1.207 5.129 -0.5372 0.1590 -0.4821 27dop H56 3684 5.810 1.228 5.168 -0.1092 -2.0829 -0.2906 27dop H57 3685 5.649 1.246 5.211 0.2084 -2.7260 1.5817 27dop C31 3686 5.691 1.268 4.988 -0.2754 0.0674 0.1390 27dop H58 3687 5.586 1.263 4.958 0.0949 0.2506 -1.2465 27dop H59 3688 5.749 1.210 4.916 0.5500 1.2799 -0.2081 27dop C32 3689 5.725 1.422 4.985 -0.5136 0.2050 -0.1225 27dop H60 3690 5.814 1.450 5.043 0.7303 0.1805 -1.9279 27dop H61 3691 5.639 1.471 5.031 0.3269 0.0383 1.7364 27dop C33 3692 5.736 1.464 4.836 0.7691 -0.6978 -0.1140 27dop H62 3693 5.654 1.421 4.777 -0.8616 -0.7613 2.0795 27dop H63 3694 5.823 1.414 4.793 -0.6831 -1.0055 -2.9650 27dop C34 3695 5.743 1.618 4.818 0.2155 -0.4893 0.0989 27dop H64 3696 5.742 1.636 4.710 -0.8428 -0.0483 0.1695 27dop H65 3697 5.836 1.648 4.866 0.3090 -1.8040 0.7756 27dop C35 3698 5.622 1.691 4.880 -0.2217 0.5304 -0.1771 27dop H66 3699 5.528 1.648 4.844 1.6611 -3.3660 -0.9532 27dop C36 3700 5.623 1.781 4.977 -0.1695 -0.1927 -0.2136 27dop H67 3701 5.526 1.818 5.008 1.0703 1.9737 1.3609 27dop C37 3702 5.743 1.832 5.052 0.1595 0.1314 -0.4630 27dop H68 3703 5.798 1.752 5.101 0.6270 1.6544 1.6904 27dop H69 3704 5.690 1.879 5.136 -2.0020 -3.5899 0.4928 27dop C38 3705 5.823 1.921 4.963 -0.4699 0.4472 -0.5867 27dop H70 3706 5.770 2.010 4.928 2.6209 2.8790 0.4635 27dop H71 3707 5.861 1.864 4.878 1.2321 1.7557 -0.7551 27dop C39 3708 5.951 1.969 5.035 -0.0322 0.4851 0.2518 27dop H72 3709 6.004 1.883 5.076 0.1085 0.4857 0.0696 27dop H73 3710 5.922 2.033 5.119 -2.4412 1.6403 -1.3552 27dop C40 3711 6.057 2.030 4.936 0.3240 -0.2643 -0.6797 27dop H74 3712 6.073 1.965 4.850 1.8995 -0.2961 -0.3886 27dop H75 3713 6.153 2.029 4.988 0.4520 -0.5648 -0.9227 27dop C41 3714 6.020 2.170 4.875 0.3824 0.7398 0.1495 27dop H76 3715 6.008 2.242 4.957 2.5918 1.6737 -0.2992 27dop H77 3716 5.930 2.156 4.814 0.6423 -2.2987 0.3169 27dop C42 3717 6.135 2.204 4.780 -0.0164 -0.0049 -0.4439 27dop H78 3718 6.132 2.130 4.700 -0.8697 1.8138 -2.1973 27dop H79 3719 6.231 2.195 4.831 -0.7601 1.6584 1.3902 27dop C43 3720 6.124 2.350 4.729 -1.0428 0.4195 0.3765 27dop H80 3721 6.138 2.416 4.815 -0.4489 1.1535 -0.2716 27dop H81 3722 6.020 2.372 4.702 -1.2143 1.8649 2.0235 27dop C44 3723 6.220 2.376 4.616 -0.9906 0.1621 0.0823 27dop H82 3724 6.195 2.470 4.567 -0.1457 -0.8774 -2.5110 27dop H83 3725 6.214 2.307 4.531 2.9535 0.0923 -0.2999 27dop H84 3726 6.324 2.373 4.646 -0.7088 0.1551 -0.8500 28dop C18 3727 1.806 4.501 3.255 -0.2272 -0.0694 0.1127 28dop H31 3728 1.914 4.501 3.270 0.1170 3.0551 -1.4870 28dop H32 3729 1.787 4.466 3.153 -1.7937 -0.4461 0.5093 28dop H33 3730 1.761 4.439 3.333 1.4855 0.7045 1.7841 28dop C17 3731 1.755 4.645 3.276 -0.0855 -0.4065 -0.2086 28dop H29 3732 1.797 4.712 3.200 -0.0926 0.3536 0.4399 28dop H30 3733 1.647 4.644 3.261 -0.0876 1.0047 -0.4922 28dop C16 3734 1.786 4.699 3.414 0.5506 0.2379 0.2314 28dop H27 3735 1.740 4.798 3.425 0.5419 0.1895 0.6242 28dop H28 3736 1.733 4.639 3.487 -2.4118 0.9673 -1.1461 28dop C15 3737 1.937 4.708 3.448 -0.1149 -0.0079 -0.3669 28dop H25 3738 1.972 4.608 3.472 -1.1798 -0.7982 -1.8770 28dop H26 3739 1.994 4.754 3.367 -2.4286 1.4491 -1.2962 28dop C14 3740 1.942 4.819 3.554 0.1494 0.1316 -0.2238 28dop H23 3741 2.048 4.842 3.564 -0.4759 2.5790 2.1925 28dop H24 3742 1.896 4.914 3.523 -1.7275 -0.5057 0.4684 28dop C13 3743 1.883 4.774 3.691 0.1484 0.0746 -0.1310 28dop H21 3744 1.866 4.865 3.748 0.6787 0.6695 -0.9069 28dop H22 3745 1.782 4.734 3.682 0.1377 -0.1249 0.8104 28dop C12 3746 1.984 4.677 3.755 0.9103 0.5465 -0.0701 28dop H19 3747 2.038 4.610 3.688 -0.0861 -0.0064 -0.3411 28dop H20 3748 2.064 4.741 3.793 1.9213 0.1988 -1.5181 28dop C11 3749 1.927 4.592 3.866 -0.1400 0.9680 -0.1260 28dop H17 3750 1.867 4.653 3.932 0.3859 0.2942 1.0105 28dop H18 3751 1.863 4.520 3.814 1.4924 -2.2936 2.0314 28dop C10 3752 2.019 4.511 3.949 -0.4476 -0.1080 1.0840 28dop H16 3753 2.024 4.407 3.918 1.8344 -0.1276 1.3545 28dop C9 3754 2.097 4.549 4.052 -0.4475 0.3171 0.3107 28dop H15 3755 2.170 4.477 4.088 -0.2434 0.4549 0.1733 28dop C8 3756 2.091 4.691 4.109 -0.0868 1.2062 -0.1044 28dop H13 3757 2.189 4.737 4.101 1.5680 -1.4610 2.8653 28dop H14 3758 2.020 4.750 4.050 -0.1651 0.5410 -0.7005 28dop C7 3759 2.042 4.666 4.251 0.0025 -0.4046 0.0346 28dop H11 3760 2.050 4.766 4.293 -0.5232 -0.2470 -0.2368 28dop H12 3761 1.937 4.635 4.250 0.2128 -1.5709 2.9407 28dop C6 3762 2.122 4.575 4.345 0.6522 1.0650 -0.1504 28dop H9 3763 2.126 4.471 4.313 -0.8632 0.4842 1.3952 28dop H10 3764 2.223 4.616 4.352 1.2923 -0.7186 2.0983 28dop C5 3765 2.054 4.584 4.484 -0.3271 -0.0298 0.7801 28dop H7 3766 2.046 4.690 4.508 0.6458 0.2501 -0.0672 28dop H8 3767 1.950 4.551 4.484 -0.1478 -0.7043 2.5718 28dop C4 3768 2.144 4.519 4.593 0.5075 0.5202 -0.0052 28dop H5 3769 2.165 4.417 4.560 0.4951 0.9017 -1.2302 28dop H6 3770 2.243 4.564 4.596 0.3189 0.9041 0.5331 28dop C3 3771 2.088 4.519 4.742 0.0317 -0.1640 -0.4454 28dop H3 3772 2.092 4.621 4.780 2.3422 -1.2197 2.5425 28dop H4 3773 1.985 4.483 4.743 -1.2400 3.1288 0.1526 28dop C2 3774 2.188 4.446 4.839 -0.5398 1.0540 0.5922 28dop H1 3775 2.177 4.338 4.823 -1.3359 1.0786 0.9196 28dop H2 3776 2.293 4.471 4.822 -0.5308 1.5445 1.3065 28dop C1 3777 2.156 4.464 4.984 -0.4770 -0.3421 0.0596 28dop O1 3778 2.060 4.535 5.025 -0.2223 1.1179 0.1190 28dop O7 3779 2.238 4.408 5.076 0.0044 -0.2553 0.2019 28dop C26 3780 2.201 4.409 5.213 -0.8050 0.2832 0.3171 28dop H50 3781 2.290 4.394 5.276 0.3204 -0.0041 -1.2827 28dop H51 3782 2.154 4.504 5.239 -2.1796 -0.2186 -0.2284 28dop C25 3783 2.114 4.285 5.244 0.0416 0.0696 0.6719 28dop C24 3784 2.068 4.284 5.392 -0.8992 0.0184 -0.8900 28dop O4 3785 2.183 4.262 5.479 0.0256 -0.2184 0.0081 28dop P1 3786 2.151 4.210 5.626 -0.1816 -0.0646 0.3142 28dop O2 3787 2.009 4.208 5.661 -0.1914 0.4466 -0.2358 28dop O3 3788 2.196 4.074 5.657 -0.3453 0.1950 0.1590 28dop O5 3789 2.241 4.321 5.688 -0.0362 -0.3383 -0.1380 28dop C23 3790 2.246 4.320 5.832 0.5422 0.4706 0.0610 28dop C19 3791 2.131 4.408 5.887 -0.2618 0.2301 -0.1066 28dop N1 3792 2.076 4.356 6.018 -0.0819 0.1640 -0.3848 28dop C20 3793 2.165 4.382 6.136 0.0651 -0.0641 0.2763 28dop H36 3794 2.259 4.331 6.114 -0.1335 -0.7327 0.9398 28dop H37 3795 2.120 4.338 6.225 -0.5585 0.1168 0.0639 28dop H38 3796 2.183 4.489 6.145 -1.0453 0.2608 -0.9773 28dop C21 3797 2.042 4.201 6.024 0.5623 -0.3989 -0.1237 28dop H39 3798 1.974 4.183 6.107 1.7803 -0.7584 0.8466 28dop H40 3799 2.138 4.153 6.048 1.4819 1.3087 -0.2167 28dop H41 3800 1.993 4.174 5.931 2.0939 2.2480 -1.8241 28dop C22 3801 1.944 4.414 6.040 0.3291 -0.6034 0.1612 28dop H42 3802 1.889 4.400 5.947 0.9534 -0.2437 -0.2716 28dop H43 3803 1.947 4.521 6.063 -0.6457 -0.3848 -0.6680 28dop H44 3804 1.898 4.365 6.126 0.7162 0.3555 0.9344 28dop H34 3805 2.180 4.500 5.921 -0.4938 -0.3164 1.8513 28dop H35 3806 2.049 4.414 5.815 -0.9372 2.7328 0.7496 28dop H45 3807 2.245 4.219 5.873 0.1428 0.3715 -0.1922 28dop H46 3808 2.341 4.371 5.853 0.6024 -0.1066 1.3096 28dop H47 3809 2.005 4.373 5.402 -1.5213 -0.3972 -1.0607 28dop H48 3810 1.997 4.201 5.402 1.1845 -1.6975 0.5980 28dop H49 3811 2.020 4.277 5.189 1.6809 -3.6709 -1.9431 28dop O6 3812 2.202 4.168 5.225 -0.1475 -0.4134 0.0954 28dop C27 3813 2.151 4.052 5.175 0.0663 -1.3416 -0.1819 28dop O8 3814 2.037 4.022 5.173 0.0790 -0.1800 -0.3541 28dop C28 3815 2.266 3.975 5.111 -0.5652 0.3562 -0.9072 28dop H52 3816 2.294 3.888 5.171 -0.2277 1.4142 0.5507 28dop H53 3817 2.361 4.030 5.118 1.2693 -2.4085 -2.2819 28dop C29 3818 2.243 3.925 4.969 -0.0639 -0.8183 -0.3676 28dop H54 3819 2.157 3.859 4.951 -1.0395 0.5448 -0.8471 28dop H55 3820 2.328 3.865 4.938 -0.5801 -2.0366 0.4902 28dop C30 3821 2.222 4.042 4.881 0.2712 0.0420 -0.1216 28dop H56 3822 2.296 4.122 4.894 -0.3715 0.6881 -0.3459 28dop H57 3823 2.121 4.080 4.899 0.2069 -0.7625 1.3075 28dop C31 3824 2.228 3.993 4.737 0.0442 -0.0844 0.4768 28dop H58 3825 2.168 3.902 4.733 1.1421 -0.8049 -0.2151 28dop H59 3826 2.325 3.950 4.711 -0.4903 -0.7098 -0.5362 28dop C32 3827 2.200 4.097 4.630 0.0589 0.3779 -0.3369 28dop H60 3828 2.271 4.178 4.643 -1.8442 2.1832 -0.7489 28dop H61 3829 2.096 4.131 4.637 -1.4551 -3.5586 -0.6320 28dop C33 3830 2.216 4.046 4.487 -0.3599 -0.5126 0.2911 28dop H62 3831 2.137 3.972 4.474 0.4451 -1.2430 -0.5705 28dop H63 3832 2.317 4.006 4.480 0.2100 1.0428 -0.9410 28dop C34 3833 2.188 4.162 4.389 -0.3237 -0.9537 0.4468 28dop H64 3834 2.276 4.227 4.387 -1.0458 0.0310 -0.4997 28dop H65 3835 2.098 4.214 4.423 0.5798 -1.1139 3.3541 28dop C35 3836 2.173 4.109 4.250 0.4746 0.0198 -0.4237 28dop H66 3837 2.072 4.089 4.217 0.8543 -1.8380 -0.5572 28dop C36 3838 2.265 4.079 4.163 -0.0339 0.1221 0.1099 28dop H67 3839 2.242 4.034 4.067 -3.0472 -0.8113 1.1544 28dop C37 3840 2.413 4.094 4.190 -0.4188 0.2313 -0.0131 28dop H68 3841 2.439 4.096 4.296 1.0061 -2.5613 -0.2160 28dop H69 3842 2.434 4.193 4.148 -1.8899 -0.1309 -1.7488 28dop C38 3843 2.496 3.968 4.135 0.1303 -0.0750 0.1469 28dop H70 3844 2.490 3.969 4.026 -0.2489 3.5427 0.1016 28dop H71 3845 2.447 3.877 4.172 0.6791 0.3122 1.9386 28dop C39 3846 2.641 3.975 4.184 -0.1855 1.2385 -0.0358 28dop H72 3847 2.639 3.981 4.293 -1.4427 1.1289 -0.0403 28dop H73 3848 2.692 4.063 4.145 1.0123 1.0941 1.1079 28dop C40 3849 2.723 3.845 4.141 -0.6672 0.5472 0.2921 28dop H74 3850 2.745 3.845 4.034 3.4744 -0.8439 0.9553 28dop H75 3851 2.671 3.752 4.163 1.4116 -0.1831 2.4736 28dop C41 3852 2.863 3.826 4.214 0.2385 -0.6146 -0.0165 28dop H76 3853 2.862 3.843 4.322 -0.3211 -1.2008 0.0768 28dop H77 3854 2.933 3.897 4.169 -1.1936 0.7571 -0.1323 28dop C42 3855 2.945 3.695 4.192 -0.4994 0.2905 0.0732 28dop H78 3856 2.947 3.673 4.085 -1.1410 -0.0070 0.1137 28dop H79 3857 2.894 3.610 4.237 0.6436 -0.7594 -0.5481 28dop C43 3858 3.094 3.696 4.237 -0.2865 -0.1861 -0.9294 28dop H80 3859 3.093 3.704 4.346 -1.8926 -0.6177 -0.8836 28dop H81 3860 3.153 3.776 4.191 -0.0014 0.5584 0.6416 28dop C44 3861 3.172 3.572 4.197 -0.2396 0.0139 0.1662 28dop H82 3862 3.143 3.490 4.263 -0.7780 0.9689 1.1497 28dop H83 3863 3.280 3.587 4.204 0.1477 -1.6352 -1.3332 28dop H84 3864 3.148 3.536 4.096 -0.3631 -0.1589 0.2534 29dop C18 3865 2.147 3.615 3.681 -0.4616 0.1112 -0.2466 29dop H31 3866 2.196 3.539 3.619 -1.4074 -2.2229 1.7139 29dop H32 3867 2.088 3.690 3.629 1.2800 0.1198 -2.3780 29dop H33 3868 2.082 3.556 3.745 -3.0841 0.0453 -2.7502 29dop C17 3869 2.256 3.684 3.764 -0.2263 0.4643 -0.4320 29dop H29 3870 2.330 3.730 3.698 0.5541 1.8520 1.3496 29dop H30 3871 2.212 3.765 3.821 -1.6994 1.3509 -2.6751 29dop C16 3872 2.327 3.582 3.848 0.2558 -0.1345 -0.0761 29dop H27 3873 2.268 3.566 3.939 1.0433 0.3711 0.5318 29dop H28 3874 2.349 3.488 3.795 2.0978 -0.7781 1.7084 29dop C15 3875 2.462 3.646 3.888 0.3109 -0.6156 0.0380 29dop H25 3876 2.518 3.669 3.796 1.0844 1.4998 0.9704 29dop H26 3877 2.454 3.748 3.926 0.1361 -1.0433 1.1663 29dop C14 3878 2.552 3.552 3.974 0.1228 -0.1987 0.9996 29dop H23 3879 2.583 3.471 3.909 -0.2571 -0.3716 1.0294 29dop H24 3880 2.643 3.609 3.990 0.4690 -0.7625 1.0458 29dop C13 3881 2.486 3.525 4.110 -0.4991 0.8337 -0.2537 29dop H21 3882 2.448 3.621 4.147 0.6257 1.2796 -0.2058 29dop H22 3883 2.413 3.445 4.102 0.4598 -0.5482 3.0556 29dop C12 3884 2.594 3.460 4.202 0.3040 0.0273 0.0496 29dop H19 3885 2.582 3.352 4.190 -2.0065 0.1355 0.8302 29dop H20 3886 2.695 3.495 4.180 0.1432 1.1879 1.0595 29dop C11 3887 2.567 3.495 4.356 -0.2927 0.5152 1.5059 29dop H17 3888 2.465 3.458 4.370 0.1254 -1.0304 0.7565 29dop H18 3889 2.633 3.426 4.409 -0.4194 -1.0600 -0.2761 29dop C10 3890 2.584 3.640 4.396 0.5738 0.5325 0.4420 29dop H16 3891 2.506 3.695 4.344 0.6449 0.9398 0.7558 29dop C9 3892 2.665 3.692 4.482 -0.6140 0.1949 0.6762 29dop H15 3893 2.659 3.798 4.507 -0.0273 0.2707 0.5107 29dop C8 3894 2.766 3.615 4.559 0.1196 -0.0925 -0.0608 29dop H13 3895 2.778 3.513 4.524 2.5700 -0.4276 1.5187 29dop H14 3896 2.861 3.666 4.547 0.6472 -0.6900 1.3850 29dop C7 3897 2.722 3.597 4.707 -0.5506 0.2990 -0.3810 29dop H11 3898 2.795 3.536 4.761 -0.0128 2.6989 1.7886 29dop H12 3899 2.723 3.696 4.753 -0.3855 -0.7455 1.9712 29dop C6 3900 2.582 3.532 4.725 0.2086 -0.0707 0.7017 29dop H9 3901 2.507 3.582 4.663 0.9114 1.6588 1.1878 29dop H10 3902 2.589 3.426 4.702 0.8484 0.3276 -1.0831 29dop C5 3903 2.532 3.563 4.864 0.8063 -0.3667 -0.5219 29dop H7 3904 2.611 3.530 4.932 2.0369 0.1850 -1.6606 29dop H8 3905 2.521 3.670 4.883 -1.4796 -0.5937 -0.2244 29dop C4 3906 2.394 3.507 4.901 -0.0707 -0.7529 0.3352 29dop H5 3907 2.320 3.567 4.848 -0.3003 -0.4227 1.0252 29dop H6 3908 2.389 3.402 4.871 1.0625 -0.8442 0.4268 29dop C3 3909 2.355 3.514 5.050 -0.3405 0.1147 0.0212 29dop H3 3910 2.364 3.614 5.094 -0.5628 -0.6726 1.9498 29dop H4 3911 2.249 3.493 5.065 0.0997 -0.9897 1.8361 29dop C2 3912 2.424 3.403 5.136 -0.1324 -0.6980 0.0045 29dop H1 3913 2.410 3.298 5.109 0.5219 -0.6399 -0.5841 29dop H2 3914 2.532 3.418 5.133 -0.1867 -0.3906 -2.2008 29dop C1 3915 2.381 3.422 5.274 1.1035 0.5325 -0.5274 29dop O1 3916 2.404 3.522 5.337 -0.5553 -0.3996 0.4323 29dop O7 3917 2.281 3.336 5.319 -0.2066 0.0883 0.6146 29dop C26 3918 2.228 3.354 5.447 0.2732 0.0049 0.9103 29dop H50 3919 2.180 3.258 5.462 -0.0775 0.1222 0.5441 29dop H51 3920 2.310 3.371 5.517 -0.1618 1.6478 1.0624 29dop C25 3921 2.130 3.477 5.448 0.0814 -0.7751 0.2432 29dop C24 3922 2.058 3.491 5.584 -0.3053 0.0840 -0.1590 29dop O4 3923 1.982 3.613 5.594 0.0475 -0.1653 0.2961 29dop P1 3924 1.875 3.639 5.708 0.2347 0.3122 0.2275 29dop O2 3925 1.856 3.784 5.717 0.4522 -0.0069 0.4733 29dop O3 3926 1.741 3.583 5.689 0.2704 0.3120 0.6199 29dop O5 3927 1.955 3.587 5.841 0.0373 0.1595 0.3259 29dop C23 3928 1.931 3.451 5.889 0.1523 0.2279 0.1011 29dop C19 3929 2.050 3.400 5.979 -0.8872 0.0485 -0.2973 29dop N1 3930 2.074 3.489 6.110 0.0528 -0.6071 0.3047 29dop C20 3931 2.147 3.404 6.212 0.1481 0.6069 -0.0975 29dop H36 3932 2.151 3.463 6.304 -0.0131 0.5301 -0.0386 29dop H37 3933 2.249 3.387 6.178 0.2592 3.5603 -1.5237 29dop H38 3934 2.078 3.324 6.238 -1.3518 2.5147 2.2261 29dop C21 3935 1.942 3.540 6.166 0.3893 -0.0374 -0.2251 29dop H39 3936 1.964 3.573 6.268 -0.9021 0.4662 -0.0896 29dop H40 3937 1.871 3.458 6.166 1.5029 -1.0339 -0.9615 29dop H41 3938 1.904 3.628 6.114 -2.2385 0.3123 2.0566 29dop C22 3939 2.154 3.606 6.080 -0.7025 -0.5887 -0.6070 29dop H42 3940 2.078 3.651 6.015 -2.7974 -1.3638 1.2050 29dop H43 3941 2.247 3.585 6.028 -1.2549 -0.8188 -1.5349 29dop H44 3942 2.158 3.662 6.173 -0.9798 -0.9447 -0.3722 29dop H34 3943 2.027 3.305 6.028 2.2117 -0.6307 0.0820 29dop H35 3944 2.142 3.387 5.921 -1.2118 -3.6268 -0.1984 29dop H45 3945 1.833 3.445 5.937 0.3123 0.3788 0.4539 29dop H46 3946 1.935 3.397 5.794 -0.1283 2.5424 -1.3003 29dop H47 3947 1.992 3.404 5.589 1.3053 -1.1346 0.9022 29dop H48 3948 2.130 3.492 5.666 -0.2812 0.9842 -0.1760 29dop H49 3949 2.185 3.568 5.424 0.0470 -0.2966 1.8690 29dop O6 3950 2.035 3.460 5.339 0.1181 0.1231 0.1910 29dop C27 3951 1.969 3.566 5.288 0.7038 -0.4748 0.2117 29dop O8 3952 1.998 3.681 5.310 -0.2438 -0.2413 0.2575 29dop C28 3953 1.855 3.520 5.199 -0.5585 -0.7173 0.7157 29dop H52 3954 1.767 3.568 5.241 -1.7515 0.5362 -2.8965 29dop H53 3955 1.838 3.412 5.209 -0.4901 -0.7255 0.7319 29dop C29 3956 1.871 3.571 5.046 -0.3562 0.6542 -0.0339 29dop H54 3957 1.798 3.512 4.990 1.2040 -0.0312 -1.4329 29dop H55 3958 1.965 3.538 5.001 -0.9679 -0.7213 -0.3560 29dop C30 3959 1.841 3.719 5.017 -0.1018 -0.1280 -0.5689 29dop H56 3960 1.908 3.780 5.078 -0.8978 -0.9823 1.2221 29dop H57 3961 1.742 3.751 5.050 0.7404 0.2306 1.8098 29dop C31 3962 1.857 3.749 4.862 -0.4790 -0.5667 -0.1607 29dop H58 3963 1.788 3.687 4.805 1.0434 -0.4429 -2.2640 29dop H59 3964 1.956 3.718 4.827 -0.8572 -1.3906 -0.5038 29dop C32 3965 1.830 3.894 4.808 0.0277 0.0103 -0.6671 29dop H60 3966 1.897 3.960 4.865 -1.2676 -0.7600 1.8721 29dop H61 3967 1.729 3.919 4.842 0.2310 -3.0410 2.7485 29dop C33 3968 1.853 3.908 4.654 -0.2683 0.4709 0.3796 29dop H62 3969 1.815 3.821 4.601 0.9139 -0.2928 0.7467 29dop H63 3970 1.957 3.894 4.625 -0.2198 -0.5758 0.9937 29dop C34 3971 1.812 4.051 4.611 0.8132 -0.6039 0.0699 29dop H64 3972 1.869 4.124 4.668 1.0117 -1.2341 0.6924 29dop H65 3973 1.709 4.065 4.643 0.3216 0.0374 -1.6885 29dop C35 3974 1.816 4.064 4.460 0.2666 -0.6301 -0.4189 29dop H66 3975 1.808 3.971 4.403 0.5603 -0.2868 -1.0297 29dop C36 3976 1.817 4.172 4.386 -0.1347 0.4623 0.3858 29dop H67 3977 1.828 4.167 4.278 -1.4511 0.2275 0.2384 29dop C37 3978 1.833 4.307 4.444 -0.6925 0.2315 -0.1245 29dop H68 3979 1.902 4.364 4.381 1.0821 -0.6781 0.9329 29dop H69 3980 1.887 4.295 4.538 0.9965 -2.5184 -1.3268 29dop C38 3981 1.701 4.386 4.466 -0.4286 0.2525 0.2060 29dop H70 3982 1.698 4.452 4.553 -0.6043 -0.1283 0.4954 29dop H71 3983 1.616 4.323 4.492 0.8156 -1.5464 0.0508 29dop C39 3984 1.666 4.474 4.337 0.5116 0.7830 -0.0963 29dop H72 3985 1.752 4.539 4.318 0.4405 0.6270 -0.9568 29dop H73 3986 1.574 4.527 4.361 -0.0358 0.1836 -0.8528 29dop C40 3987 1.648 4.399 4.203 -0.4622 0.4551 -0.4642 29dop H74 3988 1.584 4.312 4.217 1.6026 -0.9611 0.5400 29dop H75 3989 1.742 4.355 4.169 -0.3340 1.1220 -0.9887 29dop C41 3990 1.604 4.487 4.084 -0.2818 -0.2999 -0.0131 29dop H76 3991 1.683 4.558 4.058 -0.3943 -0.4711 -0.8416 29dop H77 3992 1.513 4.537 4.118 -0.3024 -0.6266 0.4175 29dop C42 3993 1.572 4.398 3.962 -0.3147 -0.3083 0.0045 29dop H78 3994 1.516 4.308 3.986 -1.1356 0.6840 2.0839 29dop H79 3995 1.671 4.373 3.925 -0.6268 2.0440 -2.8003 29dop C43 3996 1.499 4.473 3.855 0.7266 -0.9568 -0.3861 29dop H80 3997 1.571 4.549 3.824 -0.2748 -0.1273 -0.7443 29dop H81 3998 1.414 4.527 3.898 2.0061 -0.8519 2.1675 29dop C44 3999 1.458 4.389 3.739 0.0356 -0.2143 -0.2861 29dop H82 4000 1.404 4.446 3.662 2.6000 1.0028 -1.3050 29dop H83 4001 1.391 4.311 3.776 1.7154 -1.2999 0.5826 29dop H84 4002 1.545 4.353 3.684 0.4291 -0.7989 0.7088 30dop C18 4003 4.043 4.019 3.750 0.2620 0.3250 -1.0217 30dop H31 4004 3.971 4.033 3.669 -0.2580 0.9396 -0.4590 30dop H32 4005 4.145 4.048 3.724 1.3144 -1.1475 1.1594 30dop H33 4006 4.003 4.080 3.831 -2.9557 -2.3074 -0.4183 30dop C17 4007 4.037 3.878 3.821 0.0293 0.8481 0.0664 30dop H29 4008 4.114 3.822 3.768 0.3989 2.8296 -1.6023 30dop H30 4009 4.064 3.879 3.927 -1.3371 0.5244 0.4482 30dop C16 4010 3.902 3.808 3.800 -0.2159 0.3525 0.0378 30dop H27 4011 3.819 3.875 3.824 -0.0316 0.9750 -1.0005 30dop H28 4012 3.900 3.770 3.698 0.2964 -0.5418 0.3501 30dop C15 4013 3.894 3.678 3.888 -0.0265 -0.2615 -0.1392 30dop H25 4014 3.985 3.619 3.872 2.4670 3.0923 0.6638 30dop H26 4015 3.878 3.706 3.992 -0.0586 1.4294 -0.5714 30dop C14 4016 3.777 3.594 3.840 0.9085 -0.4810 -0.2856 30dop H23 4017 3.685 3.652 3.846 1.9643 1.8369 -3.6254 30dop H24 4018 3.801 3.568 3.736 1.2409 3.1235 -1.2658 30dop C13 4019 3.764 3.467 3.926 -0.3349 1.1693 0.0103 30dop H21 4020 3.861 3.417 3.933 -0.9401 0.0184 0.3973 30dop H22 4021 3.732 3.498 4.027 -3.8578 -1.2368 -0.1915 30dop C12 4022 3.661 3.367 3.873 -0.0561 0.0718 0.3173 30dop H19 4023 3.560 3.408 3.884 0.2408 0.9276 -0.0726 30dop H20 4024 3.675 3.364 3.765 1.4484 -0.6725 0.4989 30dop C11 4025 3.678 3.224 3.934 0.2742 0.4739 0.5869 30dop H17 4026 3.782 3.193 3.919 -0.5292 -1.1684 -2.3985 30dop H18 4027 3.666 3.207 4.041 -0.8612 -3.3975 0.0010 30dop C10 4028 3.580 3.135 3.859 -0.1206 -0.0640 -0.7644 30dop H16 4029 3.604 3.108 3.757 1.3169 -1.3725 -0.1322 30dop C9 4030 3.466 3.092 3.913 -0.3877 -0.2099 -0.3574 30dop H15 4031 3.393 3.043 3.848 -0.4685 0.1109 -0.5118 30dop C8 4032 3.404 3.144 4.038 -0.2284 -0.4339 -0.3262 30dop H13 4033 3.440 3.071 4.111 0.6213 2.0609 1.9400 30dop H14 4034 3.446 3.243 4.059 -0.0495 0.1233 -3.0551 30dop C7 4035 3.248 3.150 4.015 0.1528 0.4188 -0.3867 30dop H11 4036 3.223 3.231 3.946 -3.6327 -0.0716 0.1848 30dop H12 4037 3.214 3.057 3.968 -0.7825 -0.9457 2.7406 30dop C6 4038 3.177 3.170 4.148 0.1214 0.3095 0.3054 30dop H9 4039 3.182 3.079 4.210 -3.3820 -0.2860 -0.0584 30dop H10 4040 3.215 3.260 4.195 1.0073 0.4294 -0.6173 30dop C5 4041 3.025 3.182 4.116 -0.3372 0.4004 -0.2570 30dop H7 4042 3.007 3.244 4.028 -0.6211 1.7538 0.7286 30dop H8 4043 2.986 3.088 4.075 -1.4209 1.0717 -0.8316 30dop C4 4044 2.931 3.218 4.230 0.0402 0.4172 -1.0624 30dop H5 4045 2.946 3.324 4.254 -0.1968 0.0279 0.9110 30dop H6 4046 2.827 3.201 4.200 -0.2455 0.0266 0.1225 30dop C3 4047 2.961 3.151 4.369 0.8025 -0.2358 0.7145 30dop H3 4048 2.988 3.047 4.350 1.8804 -0.2209 2.0151 30dop H4 4049 3.044 3.206 4.414 -0.6593 3.8432 -1.0693 30dop C2 4050 2.845 3.168 4.471 -0.0809 0.0279 -0.6022 30dop H1 4051 2.828 3.275 4.479 0.9881 0.3163 -1.9410 30dop H2 4052 2.759 3.113 4.431 -0.5362 0.6770 -0.5195 30dop C1 4053 2.879 3.113 4.617 -0.1166 -0.0166 0.0548 30dop O1 4054 2.810 3.033 4.678 0.2776 -0.4386 -0.2387 30dop O7 4055 2.984 3.169 4.669 0.5411 -0.2812 -0.1054 30dop C26 4056 3.030 3.152 4.801 -0.0818 0.6156 -0.7141 30dop H50 4057 3.095 3.232 4.838 0.3260 -0.6094 1.4400 30dop H51 4058 2.951 3.161 4.876 -0.9191 0.3150 -1.5433 30dop C25 4059 3.121 3.027 4.813 -0.1558 -0.2817 0.4911 30dop C24 4060 3.137 2.989 4.959 -0.5249 -0.3304 -0.4430 30dop O4 4061 3.245 3.071 5.012 -0.1706 0.4106 0.0954 30dop P1 4062 3.249 3.083 5.176 -0.3672 0.1373 0.0226 30dop O2 4063 3.331 3.199 5.217 0.2805 0.2481 0.6807 30dop O3 4064 3.114 3.110 5.238 0.2277 0.1413 0.0465 30dop O5 4065 3.299 2.941 5.228 0.1637 -0.2429 -0.3171 30dop C23 4066 3.200 2.856 5.291 -0.0497 -0.9474 0.0927 30dop C19 4067 3.255 2.718 5.322 0.1330 -0.2500 -0.0107 30dop N1 4068 3.347 2.699 5.439 -0.6984 0.1353 0.0222 30dop C20 4069 3.462 2.799 5.423 0.0601 -0.1106 0.6187 30dop H36 4070 3.506 2.789 5.324 -2.9446 0.3700 -0.8490 30dop H37 4071 3.528 2.783 5.509 2.4931 -0.8954 -1.2624 30dop H38 4072 3.420 2.899 5.428 1.2461 0.5225 -1.1907 30dop C21 4073 3.398 2.567 5.450 0.1109 0.1998 -0.3192 30dop H39 4074 3.489 2.567 5.511 0.8999 1.7878 -1.4308 30dop H40 4075 3.426 2.528 5.352 -1.1222 0.5926 -0.8464 30dop H41 4076 3.322 2.494 5.476 2.3506 -2.0671 0.2697 30dop C22 4077 3.278 2.736 5.567 -0.4933 0.2646 -0.0823 30dop H42 4078 3.340 2.697 5.648 1.8228 -1.1690 -2.3761 30dop H43 4079 3.187 2.676 5.560 0.9631 -2.2024 0.7474 30dop H44 4080 3.242 2.839 5.573 -1.3365 -0.0273 0.0520 30dop H34 4081 3.171 2.654 5.351 -0.3482 0.1892 -0.4370 30dop H35 4082 3.307 2.677 5.236 1.4358 -2.7955 1.8263 30dop H45 4083 3.177 2.914 5.381 -0.3164 2.3547 -1.9031 30dop H46 4084 3.109 2.854 5.230 0.3587 0.1898 -0.6056 30dop H47 4085 3.042 2.998 5.011 0.1749 1.0352 0.6289 30dop H48 4086 3.164 2.883 4.962 -0.1121 -0.2306 -0.6335 30dop H49 4087 3.065 2.945 4.768 0.5474 -0.2855 -0.3946 30dop O6 4088 3.242 3.041 4.736 0.0156 -0.4478 -0.0646 30dop C27 4089 3.318 2.939 4.688 0.5034 -0.1091 -0.4756 30dop O8 4090 3.290 2.819 4.700 0.1346 -0.7081 0.9408 30dop C28 4091 3.427 3.001 4.606 -0.3202 0.6953 0.7074 30dop H52 4092 3.525 2.985 4.652 1.4120 -1.0092 -3.1371 30dop H53 4093 3.426 3.107 4.583 -0.4963 0.4369 -0.5336 30dop C29 4094 3.448 2.919 4.475 -0.4047 0.2307 0.0784 30dop H54 4095 3.363 2.916 4.406 0.2711 -1.7090 -0.7558 30dop H55 4096 3.475 2.816 4.501 0.2456 0.8506 1.9488 30dop C30 4097 3.567 2.957 4.394 0.3136 -0.2260 -0.0601 30dop H56 4098 3.652 2.993 4.454 2.5513 0.3382 -3.3071 30dop H57 4099 3.554 3.050 4.338 0.2879 0.3319 0.8464 30dop C31 4100 3.617 2.842 4.297 0.1752 -1.2434 -0.2296 30dop H58 4101 3.530 2.800 4.246 0.2390 -2.2799 0.4745 30dop H59 4102 3.664 2.768 4.362 1.8902 -1.2987 -1.4696 30dop C32 4103 3.727 2.911 4.209 0.4022 0.3335 -0.3603 30dop H60 4104 3.807 2.951 4.271 0.9553 -0.1657 -0.7293 30dop H61 4105 3.679 2.987 4.147 -1.5098 -0.4029 0.1297 30dop C33 4106 3.797 2.808 4.123 0.5862 -0.2434 0.2320 30dop H62 4107 3.828 2.724 4.186 -2.1068 -0.7263 1.0478 30dop H63 4108 3.888 2.857 4.089 0.0577 -0.6092 -1.8651 30dop C34 4109 3.716 2.751 4.009 -0.5174 0.1419 -0.5558 30dop H64 4110 3.657 2.834 3.970 -0.4688 1.1820 1.4565 30dop H65 4111 3.644 2.678 4.046 -0.0079 -0.6719 -1.1382 30dop C35 4112 3.797 2.678 3.907 -0.4758 -0.9241 -0.0246 30dop H66 4113 3.875 2.610 3.941 2.9560 1.9873 -1.4666 30dop C36 4114 3.789 2.695 3.772 -0.0677 -0.0415 -0.2848 30dop H67 4115 3.855 2.639 3.707 -0.6735 -1.5931 0.3920 30dop C37 4116 3.699 2.786 3.705 0.3135 0.0722 0.7428 30dop H68 4117 3.727 2.791 3.600 -1.3016 3.0706 0.3302 30dop H69 4118 3.710 2.890 3.739 0.7863 0.8613 -1.6623 30dop C38 4119 3.553 2.746 3.707 0.8456 -0.2036 0.1968 30dop H70 4120 3.510 2.775 3.803 -0.1452 -0.1575 -0.2446 30dop H71 4121 3.551 2.637 3.700 -1.8384 -0.4913 3.0423 30dop C39 4122 3.472 2.827 3.599 -0.3338 0.2227 0.4239 30dop H72 4123 3.508 2.828 3.496 0.0085 5.3408 0.3382 30dop H73 4124 3.479 2.933 3.626 1.0225 0.4964 -0.8630 30dop C40 4125 3.321 2.776 3.595 -0.1048 -0.0654 -0.3291 30dop H74 4126 3.280 2.793 3.695 0.5535 2.6580 -0.4350 30dop H75 4127 3.322 2.669 3.576 0.9582 -0.6368 2.4707 30dop C41 4128 3.246 2.843 3.484 -0.0824 0.0322 0.4786 30dop H76 4129 3.151 2.792 3.469 1.7622 -3.3180 -0.8881 30dop H77 4130 3.307 2.833 3.394 1.4900 1.8569 1.2482 30dop C42 4131 3.218 2.992 3.507 0.0107 0.5720 -0.3657 30dop H78 4132 3.318 3.036 3.512 0.3344 -0.2606 0.8284 30dop H79 4133 3.180 3.023 3.604 -1.7149 -2.1657 -0.0765 30dop C43 4134 3.120 3.059 3.413 0.0137 0.1675 -0.0231 30dop H80 4135 3.021 3.049 3.457 -1.2530 -0.0322 -2.7914 30dop H81 4136 3.104 3.004 3.320 -2.1484 -1.1653 1.0517 30dop C44 4137 3.141 3.213 3.403 -0.1993 0.4389 0.3545 30dop H82 4138 3.129 3.258 3.501 0.9441 1.4404 0.0608 30dop H83 4139 3.062 3.254 3.340 -0.5805 -0.6518 0.0899 30dop H84 4140 3.238 3.239 3.359 -0.9658 0.3694 -1.4727 31dop C18 4141 4.769 0.314 3.827 -0.3283 -0.3586 -0.4917 31dop H31 4142 4.707 0.319 3.738 0.2220 -0.3403 -0.8794 31dop H32 4143 4.778 0.414 3.869 -2.5697 -0.6905 0.9917 31dop H33 4144 4.731 0.253 3.910 0.6530 2.9559 2.6659 31dop C17 4145 4.905 0.257 3.794 -0.3898 0.3990 0.0800 31dop H29 4146 4.943 0.315 3.709 -0.6351 -0.6396 -0.7641 31dop H30 4147 4.976 0.276 3.874 -0.3142 0.4587 0.0004 31dop C16 4148 4.892 0.108 3.761 -0.3371 0.1150 -0.2270 31dop H27 4149 4.840 0.056 3.841 -2.2433 -0.1997 -1.5985 31dop H28 4150 4.829 0.088 3.674 0.5479 -0.5618 -0.7476 31dop C15 4151 5.033 0.049 3.738 -0.7474 0.1315 -0.7492 31dop H25 4152 5.014 -0.059 3.739 0.3567 -0.0682 0.0541 31dop H26 4153 5.074 0.083 3.643 -2.4004 -0.4633 -1.7183 31dop C14 4154 5.131 0.092 3.848 0.3791 0.4827 -1.0133 31dop H23 4155 5.172 0.191 3.825 3.5660 -0.7621 -1.2051 31dop H24 4156 5.089 0.096 3.948 3.0749 3.2325 0.1357 31dop C13 4157 5.263 0.008 3.859 -0.4594 1.0435 0.6380 31dop H21 4158 5.334 0.044 3.785 1.8597 0.0540 2.2641 31dop H22 4159 5.322 0.036 3.947 1.4279 1.5765 -0.7410 31dop C12 4160 5.257 -0.151 3.858 -0.1445 0.0984 -0.0978 31dop H19 4161 5.220 -0.183 3.761 0.6044 -1.3335 0.0429 31dop H20 4162 5.353 -0.205 3.856 0.1750 0.5004 1.9289 31dop C11 4163 5.164 -0.216 3.963 -0.3631 0.7443 -0.6312 31dop H17 4164 5.217 -0.221 4.058 -1.1423 -0.1814 -0.2315 31dop H18 4165 5.075 -0.157 3.986 1.6212 3.9420 -0.6001 31dop C10 4166 5.122 -0.357 3.915 0.2649 -0.6202 0.4394 31dop H16 4167 5.038 -0.357 3.846 1.2925 -1.5753 -0.8706 31dop C9 4168 5.187 -0.478 3.928 0.1373 -0.4496 -0.4758 31dop H15 4169 5.138 -0.564 3.883 -0.3431 -1.3328 1.5887 31dop C8 4170 5.316 -0.507 4.002 -0.5181 0.0314 -0.1686 31dop H13 4171 5.394 -0.543 3.935 -1.2023 -0.5816 -0.6582 31dop H14 4172 5.357 -0.414 4.040 -2.3673 0.7237 0.2360 31dop C7 4173 5.301 -0.605 4.120 0.2542 0.3605 0.1645 31dop H11 4174 5.257 -0.690 4.067 0.2697 -0.2466 1.0941 31dop H12 4175 5.395 -0.635 4.167 0.6185 -0.6283 -1.1480 31dop C6 4176 5.214 -0.548 4.231 0.1159 -0.8389 -0.5817 31dop H9 4177 5.250 -0.447 4.250 -0.5305 -0.2460 -2.3456 31dop H10 4178 5.110 -0.529 4.201 0.0246 1.5135 0.9940 31dop C5 4179 5.210 -0.639 4.350 -0.2863 0.1770 -0.1955 31dop H7 4180 5.174 -0.738 4.318 -2.4142 0.4891 1.0350 31dop H8 4181 5.310 -0.656 4.391 -0.7067 -1.5052 0.2179 31dop C4 4182 5.110 -0.584 4.451 0.2937 0.2227 -0.2863 31dop H5 4183 5.129 -0.481 4.483 -0.9747 0.4899 -0.3195 31dop H6 4184 5.011 -0.572 4.406 0.4501 -1.1460 -1.0514 31dop C3 4185 5.102 -0.678 4.577 0.2618 0.4260 0.1335 31dop H3 4186 5.074 -0.775 4.535 -1.9286 1.5044 -1.0388 31dop H4 4187 5.201 -0.677 4.623 0.4570 0.1760 -0.2751 31dop C2 4188 5.004 -0.629 4.679 0.5953 0.3275 -0.3469 31dop H1 4189 5.024 -0.523 4.694 2.4924 -0.1602 0.9418 31dop H2 4190 4.902 -0.637 4.643 -0.1941 -1.8415 2.0773 31dop C1 4191 5.013 -0.705 4.808 -0.2069 -0.1283 -0.6502 31dop O1 4192 4.989 -0.823 4.812 0.1452 0.6142 -0.1273 31dop O7 4193 5.057 -0.633 4.917 -0.0367 -0.0373 0.1407 31dop C26 4194 5.038 -0.692 5.051 -0.4954 0.4763 0.3288 31dop H50 4195 5.020 -0.799 5.040 1.9526 0.0675 -0.1578 31dop H51 4196 5.133 -0.690 5.105 -0.0141 0.3079 -0.4940 31dop C25 4197 4.922 -0.627 5.126 0.2456 0.0557 0.2139 31dop C24 4198 4.901 -0.656 5.271 -0.3324 0.2715 0.0823 31dop O4 4199 4.822 -0.550 5.329 0.0522 -0.2493 0.5629 31dop P1 4200 4.887 -0.469 5.449 0.3350 0.2745 0.1714 31dop O2 4201 4.917 -0.560 5.564 0.3603 0.1204 -0.6216 31dop O3 4202 5.012 -0.400 5.419 0.5767 0.2636 -0.1271 31dop O5 4203 4.759 -0.381 5.487 0.6862 0.6318 0.0961 31dop C23 4204 4.722 -0.264 5.418 0.3955 0.4234 0.1338 31dop C19 4205 4.607 -0.200 5.500 -0.0536 0.5245 -0.2289 31dop N1 4206 4.544 -0.092 5.414 0.0434 -0.0702 -0.0479 31dop C20 4207 4.451 -0.147 5.312 0.3521 -0.4347 0.0942 31dop H36 4208 4.417 -0.059 5.257 1.2984 1.2310 2.0387 31dop H37 4209 4.372 -0.202 5.364 -0.5443 0.7658 0.0761 31dop H38 4210 4.512 -0.206 5.244 2.3890 1.8701 -0.1950 31dop C21 4211 4.644 -0.003 5.353 0.1173 -0.0147 0.5846 31dop H39 4212 4.699 -0.058 5.276 -1.6360 0.2262 -0.9153 31dop H40 4213 4.705 0.037 5.434 0.1891 1.6999 -0.2782 31dop H41 4214 4.583 0.079 5.315 3.4351 0.7464 -3.8176 31dop C22 4215 4.472 -0.002 5.509 -0.4175 0.1347 -0.4766 31dop H42 4216 4.540 0.030 5.587 -2.3320 3.0618 0.1528 31dop H43 4217 4.390 -0.059 5.554 -1.2026 0.7892 -1.0583 31dop H44 4218 4.431 0.087 5.461 -1.6098 0.2186 0.6165 31dop H34 4219 4.524 -0.270 5.515 1.1756 -1.5609 -2.4087 31dop H35 4220 4.633 -0.157 5.597 1.8964 0.5513 -0.7312 31dop H45 4221 4.803 -0.191 5.412 -0.7858 1.7985 0.3569 31dop H46 4222 4.696 -0.302 5.319 -3.2973 -0.2128 1.1842 31dop H47 4223 4.852 -0.754 5.280 -3.1767 1.7451 2.7058 31dop H48 4224 4.992 -0.666 5.330 -0.7153 -4.6542 0.2470 31dop H49 4225 4.941 -0.520 5.128 1.8799 -0.2157 0.4504 31dop O6 4226 4.796 -0.673 5.061 -0.2031 0.5553 -0.1256 31dop C27 4227 4.709 -0.583 5.007 0.4122 -0.2061 -0.0525 31dop O8 4228 4.736 -0.467 5.010 -0.2482 0.6665 0.4003 31dop C28 4229 4.577 -0.644 4.960 0.0758 -0.2705 0.1948 31dop H52 4230 4.487 -0.597 5.001 1.1616 1.0172 1.1814 31dop H53 4231 4.565 -0.745 4.998 0.3741 -0.7486 -0.9325 31dop C29 4232 4.567 -0.639 4.809 0.0279 0.0186 -0.5634 31dop H54 4233 4.663 -0.675 4.774 0.6800 -0.6575 1.7333 31dop H55 4234 4.555 -0.533 4.785 -0.1752 -0.3118 -2.0025 31dop C30 4235 4.451 -0.722 4.741 0.5703 0.0957 0.5746 31dop H56 4236 4.358 -0.721 4.798 0.0417 -3.0759 -0.0498 31dop H57 4237 4.473 -0.827 4.726 -0.5505 -0.3529 1.8706 31dop C31 4238 4.415 -0.659 4.600 0.0930 0.0190 0.8869 31dop H58 4239 4.397 -0.553 4.614 0.3383 0.7939 -3.4969 31dop H59 4240 4.321 -0.704 4.566 -0.9758 1.6361 1.5972 31dop C32 4241 4.534 -0.658 4.498 0.0112 -0.6421 -0.4721 31dop H60 4242 4.538 -0.759 4.457 -1.7629 -0.6347 -0.7279 31dop H61 4243 4.623 -0.628 4.553 -1.4937 -1.0877 2.3780 31dop C33 4244 4.504 -0.550 4.386 -0.1204 -0.4124 -0.1965 31dop H62 4245 4.481 -0.456 4.435 -0.6373 -0.2880 -0.6602 31dop H63 4246 4.408 -0.575 4.339 -0.7279 -0.2029 0.9027 31dop C34 4247 4.602 -0.541 4.274 -0.0558 0.1231 -0.0365 31dop H64 4248 4.548 -0.515 4.183 -1.2317 -2.4292 -0.1740 31dop H65 4249 4.629 -0.647 4.263 -1.7622 -0.4518 0.8841 31dop C35 4250 4.727 -0.466 4.301 0.4623 -0.1031 -0.1171 31dop H66 4251 4.745 -0.447 4.406 0.8860 2.5913 -0.6027 31dop C36 4252 4.805 -0.425 4.204 -0.0443 0.8529 0.8636 31dop H67 4253 4.893 -0.373 4.240 -0.3071 1.4633 0.6347 31dop C37 4254 4.789 -0.446 4.049 1.0393 0.5320 -0.6726 31dop H68 4255 4.710 -0.517 4.026 1.0643 0.7153 -1.3664 31dop H69 4256 4.881 -0.472 3.995 -0.2701 -0.3867 -2.5682 31dop C38 4257 4.727 -0.318 3.990 -0.8368 0.2097 0.4588 31dop H70 4258 4.805 -0.242 3.996 0.5326 -0.7536 -2.7722 31dop H71 4259 4.636 -0.285 4.040 -1.5945 0.2498 -0.8938 31dop C39 4260 4.695 -0.331 3.844 0.9036 -0.5304 0.0955 31dop H72 4261 4.591 -0.365 3.838 0.5109 0.4063 1.2525 31dop H73 4262 4.752 -0.413 3.801 2.5229 -1.1102 3.0974 31dop C40 4263 4.716 -0.205 3.755 -0.0169 -0.1392 0.1969 31dop H74 4264 4.824 -0.195 3.743 -0.3393 2.0836 -1.5665 31dop H75 4265 4.688 -0.113 3.807 1.1647 -1.1388 2.7874 31dop C41 4266 4.648 -0.218 3.616 -0.1969 0.0268 -0.4051 31dop H76 4267 4.539 -0.232 3.617 0.0327 -2.4953 -1.5459 31dop H77 4268 4.685 -0.311 3.572 -0.7174 0.5290 -1.9782 31dop C42 4269 4.676 -0.102 3.518 -0.1252 -0.3973 0.5046 31dop H78 4270 4.780 -0.115 3.488 -0.2363 -2.1816 0.7817 31dop H79 4271 4.668 -0.006 3.569 -1.4346 -0.4249 0.4058 31dop C43 4272 4.584 -0.093 3.385 -0.0672 0.2646 -0.3024 31dop H80 4273 4.612 -0.006 3.325 1.6458 0.9384 1.3728 31dop H81 4274 4.480 -0.075 3.412 0.2561 -0.0249 1.1829 31dop C44 4275 4.603 -0.217 3.298 -0.2868 0.1915 -0.5395 31dop H82 4276 4.560 -0.209 3.198 -3.0391 1.2692 0.6322 31dop H83 4277 4.554 -0.300 3.351 -1.4353 0.8166 -0.5857 31dop H84 4278 4.710 -0.225 3.277 1.1070 2.0958 4.4044 32dop C18 4279 0.018 4.158 3.381 0.1964 0.1888 -0.1389 32dop H31 4280 0.004 4.249 3.323 -0.8926 0.1075 -0.0296 32dop H32 4281 0.067 4.183 3.475 1.9660 0.9468 -1.2058 32dop H33 4282 -0.084 4.121 3.398 0.2525 -0.5360 -1.2391 32dop C17 4283 0.106 4.051 3.297 -0.0074 0.1543 0.5562 32dop H29 4284 0.077 4.052 3.191 -0.2080 1.3387 0.6039 32dop H30 4285 0.207 4.092 3.289 0.4957 -1.2128 -0.4547 32dop C16 4286 0.110 3.906 3.359 -0.2158 -0.0947 0.2652 32dop H27 4287 0.014 3.856 3.345 -0.1254 -1.8337 4.5737 32dop H28 4288 0.190 3.845 3.316 -0.8350 -3.1283 3.0603 32dop C15 4289 0.128 3.909 3.514 0.3712 -0.2978 0.9122 32dop H25 4290 0.219 3.954 3.555 0.3876 -1.2604 1.9981 32dop H26 4291 0.047 3.964 3.561 -0.2388 0.0899 -0.5471 32dop C14 4292 0.140 3.765 3.559 -0.2351 0.4323 -0.4770 32dop H23 4293 0.041 3.719 3.549 -0.2921 -0.6806 3.6619 32dop H24 4294 0.207 3.708 3.495 -0.5120 1.7524 -2.0431 32dop C13 4295 0.179 3.756 3.707 -0.4117 -0.7825 -0.0023 32dop H21 4296 0.278 3.801 3.720 -0.5396 -0.1848 -1.0771 32dop H22 4297 0.107 3.825 3.752 0.3257 0.7678 -1.1197 32dop C12 4298 0.176 3.626 3.787 -0.2004 0.3462 -0.0083 32dop H19 4299 0.181 3.646 3.894 2.6469 1.1846 -0.2298 32dop H20 4300 0.078 3.577 3.778 -0.0729 0.2913 -1.3548 32dop C11 4301 0.279 3.521 3.743 0.0851 -0.3599 -0.0161 32dop H17 4302 0.259 3.426 3.792 0.1669 -0.6558 -0.5533 32dop H18 4303 0.266 3.503 3.636 1.8428 2.4227 -0.8261 32dop C10 4304 0.427 3.559 3.766 0.4262 -0.7060 -0.0525 32dop H16 4305 0.454 3.623 3.683 0.3090 0.2208 0.6107 32dop C9 4306 0.504 3.521 3.870 0.5566 -0.5472 -0.5838 32dop H15 4307 0.607 3.556 3.875 1.3372 -1.9752 -4.0437 32dop C8 4308 0.471 3.416 3.976 -0.2464 1.1452 -0.4700 32dop H13 4309 0.380 3.363 3.949 -0.4968 0.8321 0.8790 32dop H14 4310 0.547 3.338 3.968 1.8284 3.2552 -2.9792 32dop C7 4311 0.472 3.480 4.114 0.3840 0.4911 -0.6297 32dop H11 4312 0.561 3.542 4.121 -0.1587 1.0817 2.1586 32dop H12 4313 0.387 3.547 4.124 0.6840 0.7268 0.5016 32dop C6 4314 0.472 3.371 4.231 0.2487 1.0374 -0.1805 32dop H9 4315 0.393 3.301 4.203 -0.7771 2.2331 -0.3796 32dop H10 4316 0.566 3.318 4.221 -0.4815 -0.2723 -0.3240 32dop C5 4317 0.460 3.437 4.366 0.2072 0.1091 0.4008 32dop H7 4318 0.547 3.501 4.382 -0.4618 1.1387 0.0324 32dop H8 4319 0.370 3.499 4.368 -0.3767 -0.7598 1.1122 32dop C4 4320 0.440 3.329 4.484 0.1650 -0.8887 -0.0796 32dop H5 4321 0.339 3.286 4.482 0.8076 -2.4657 -0.1531 32dop H6 4322 0.515 3.251 4.467 0.0480 -0.6911 -1.7061 32dop C3 4323 0.453 3.400 4.622 -0.4161 -0.0601 0.3338 32dop H3 4324 0.549 3.452 4.625 -1.5833 2.1906 0.1471 32dop H4 4325 0.375 3.472 4.647 0.4566 1.9350 -2.2786 32dop C2 4326 0.471 3.286 4.721 -0.0439 -0.2018 0.1836 32dop H1 4327 0.379 3.231 4.741 -0.5390 0.9761 1.2610 32dop H2 4328 0.549 3.218 4.684 -0.5569 0.1245 -1.5597 32dop C1 4329 0.525 3.340 4.851 -0.0003 0.4836 -0.7610 32dop O1 4330 0.447 3.360 4.942 0.2377 0.0119 0.1051 32dop O7 4331 0.653 3.379 4.858 0.2409 -0.0265 -0.3197 32dop C26 4332 0.698 3.433 4.991 -0.3400 0.6965 -0.2422 32dop H50 4333 0.802 3.464 4.991 -0.6450 2.0300 2.3236 32dop H51 4334 0.645 3.524 5.018 0.0834 0.8596 0.0374 32dop C25 4335 0.706 3.322 5.101 0.0353 0.2923 0.1061 32dop C24 4336 0.719 3.383 5.239 0.2511 -0.3579 -0.0064 32dop O4 4337 0.590 3.409 5.287 -0.0859 0.2588 0.4253 32dop P1 4338 0.587 3.466 5.437 0.0244 0.1286 0.1070 32dop O2 4339 0.615 3.376 5.550 0.2753 0.0923 -0.1323 32dop O3 4340 0.695 3.567 5.442 -0.4783 0.5575 -0.2849 32dop O5 4341 0.449 3.532 5.453 0.1273 -0.4891 0.9346 32dop C23 4342 0.414 3.605 5.569 0.4516 0.6547 -0.7100 32dop C19 4343 0.279 3.666 5.534 0.2213 -0.7718 -0.3245 32dop N1 4344 0.199 3.723 5.649 0.6616 -0.0622 -0.4940 32dop C20 4345 0.161 3.625 5.757 -0.2070 0.1271 -0.2043 32dop H36 4346 0.104 3.542 5.715 0.0218 0.1725 -0.6015 32dop H37 4347 0.089 3.673 5.824 -0.1141 0.6711 -0.4840 32dop H38 4348 0.253 3.598 5.808 0.7362 1.5444 -1.0812 32dop C21 4349 0.072 3.781 5.596 -0.5281 0.4673 0.1478 32dop H39 4350 0.017 3.702 5.544 0.9208 -0.2644 -0.3264 32dop H40 4351 0.094 3.859 5.523 -2.1425 0.7950 -0.0317 32dop H41 4352 0.013 3.819 5.680 -0.5503 2.5028 -0.7355 32dop C22 4353 0.283 3.829 5.707 0.3772 -0.3564 -0.3343 32dop H42 4354 0.356 3.786 5.774 2.9442 2.6685 -0.9155 32dop H43 4355 0.224 3.907 5.756 0.4319 -2.1809 2.8634 32dop H44 4356 0.335 3.876 5.623 -0.7976 2.1222 0.2189 32dop H34 4357 0.284 3.746 5.460 2.2404 -1.9648 -1.5352 32dop H35 4358 0.217 3.586 5.493 -0.6985 0.3997 -1.2741 32dop H45 4359 0.407 3.543 5.659 -2.8772 2.7808 0.6640 32dop H46 4360 0.484 3.689 5.572 0.6781 0.4748 -0.9835 32dop H47 4361 0.757 3.308 5.309 0.0989 -0.4628 -0.0339 32dop H48 4362 0.783 3.471 5.240 0.1788 -0.3012 -0.3185 32dop H49 4363 0.612 3.266 5.111 0.1149 0.3743 1.4784 32dop O6 4364 0.821 3.236 5.073 0.0136 0.7187 0.1664 32dop C27 4365 0.825 3.106 5.118 0.7870 0.6447 0.2592 32dop O8 4366 0.736 3.043 5.179 0.1595 0.1630 0.4213 32dop C28 4367 0.944 3.033 5.057 0.0384 -0.3185 -0.2694 32dop H52 4368 0.981 2.966 5.135 -0.8404 1.3903 1.7195 32dop H53 4369 1.022 3.107 5.038 -0.4050 0.4212 0.7083 32dop C29 4370 0.891 2.950 4.939 0.6567 -0.3239 -0.2413 32dop H54 4371 0.833 3.007 4.867 -3.3393 -2.3689 1.0812 32dop H55 4372 0.812 2.888 4.981 -1.1779 2.4030 0.5772 32dop C30 4373 1.002 2.865 4.878 -0.2865 0.2428 0.3819 32dop H56 4374 1.057 2.813 4.957 -2.8906 0.5909 2.5504 32dop H57 4375 1.074 2.917 4.815 -0.4576 1.4567 1.1680 32dop C31 4376 0.929 2.768 4.778 -0.0960 -0.4843 0.0494 32dop H58 4377 0.853 2.824 4.723 1.6847 2.0773 0.0286 32dop H59 4378 0.880 2.692 4.841 0.7567 1.4452 3.2842 32dop C32 4379 1.022 2.694 4.672 -0.1191 0.2136 -0.6990 32dop H60 4380 1.072 2.614 4.727 -0.5662 0.5028 0.1483 32dop H61 4381 1.098 2.763 4.633 -2.0883 1.4703 -2.5308 32dop C33 4382 0.947 2.645 4.546 -0.0805 -0.6696 -0.2379 32dop H62 4383 0.853 2.595 4.574 -1.0474 0.3332 -1.5407 32dop H63 4384 1.005 2.562 4.504 -1.6302 -1.6831 -0.4752 32dop C34 4385 0.900 2.749 4.443 -0.1606 -1.0680 -0.4368 32dop H64 4386 0.829 2.818 4.490 -0.3500 0.4025 -2.7537 32dop H65 4387 0.840 2.701 4.366 -0.8991 1.1250 -1.3204 32dop C35 4388 1.022 2.833 4.388 0.4330 0.2695 0.1950 32dop H66 4389 1.059 2.905 4.461 1.5692 -1.5279 1.5008 32dop C36 4390 1.096 2.804 4.280 0.3759 -0.5124 -0.1130 32dop H67 4391 1.181 2.870 4.262 0.4941 0.2412 2.7616 32dop C37 4392 1.061 2.696 4.178 -0.1509 0.7412 -0.2644 32dop H68 4393 1.029 2.611 4.238 1.1073 2.4922 3.1528 32dop H69 4394 1.151 2.660 4.126 0.1107 0.6196 0.2666 32dop C38 4395 0.948 2.751 4.080 -0.7638 0.0724 -0.4127 32dop H70 4396 0.981 2.851 4.049 -2.1070 0.1774 -1.5976 32dop H71 4397 0.856 2.750 4.139 -0.8241 -2.4209 -0.4640 32dop C39 4398 0.937 2.674 3.949 0.5092 0.3806 0.2378 32dop H72 4399 1.036 2.642 3.916 0.6739 0.6793 0.4370 32dop H73 4400 0.900 2.741 3.873 2.1400 1.7548 0.5870 32dop C40 4401 0.847 2.552 3.970 0.2825 0.8496 -0.0088 32dop H74 4402 0.745 2.589 3.979 0.5061 1.1798 1.4040 32dop H75 4403 0.874 2.496 4.060 1.8857 -0.3333 -1.1523 32dop C41 4404 0.860 2.452 3.851 -0.7244 -0.5414 -0.2458 32dop H76 4405 0.961 2.413 3.856 -1.3704 -2.1640 0.8526 32dop H77 4406 0.848 2.511 3.760 -1.0210 -1.4668 -0.8233 32dop C42 4407 0.747 2.341 3.855 -0.1096 -0.3541 0.6696 32dop H78 4408 0.653 2.394 3.848 -0.1185 -0.4541 -0.0165 32dop H79 4409 0.753 2.289 3.950 -0.7018 -0.1284 0.8342 32dop C43 4410 0.769 2.233 3.751 0.2712 0.2990 -0.1323 32dop H80 4411 0.862 2.179 3.770 1.1420 1.2667 -1.4464 32dop H81 4412 0.768 2.258 3.644 -1.0065 -1.6078 -0.6439 32dop C44 4413 0.648 2.128 3.755 -0.2761 -0.7517 -0.4309 32dop H82 4414 0.561 2.189 3.779 0.1157 -0.3769 0.0752 32dop H83 4415 0.665 2.053 3.833 1.6513 -0.0290 -0.0803 32dop H84 4416 0.619 2.080 3.662 0.1180 0.1829 -1.0631 33dop C18 4417 0.651 3.302 3.125 -0.0964 -0.5310 -0.5152 33dop H31 4418 0.702 3.386 3.078 -0.5936 -2.0047 -4.0231 33dop H32 4419 0.543 3.312 3.106 0.1934 0.1746 -1.9394 33dop H33 4420 0.701 3.209 3.098 2.5385 0.1677 1.6335 33dop C17 4421 0.673 3.314 3.278 0.1964 -0.4611 -0.0122 33dop H29 4422 0.776 3.283 3.299 0.5105 0.3027 -0.3982 33dop H30 4423 0.673 3.420 3.302 -2.2148 -0.5862 0.8597 33dop C16 4424 0.554 3.250 3.357 -0.3967 -0.4759 0.8585 33dop H27 4425 0.463 3.283 3.308 -1.5942 0.4394 3.5077 33dop H28 4426 0.561 3.141 3.347 -1.7881 -0.4532 -0.7602 33dop C15 4427 0.553 3.302 3.502 -0.4615 0.4269 -0.3250 33dop H25 4428 0.543 3.410 3.490 0.7451 0.4312 -1.5326 33dop H26 4429 0.462 3.260 3.545 -1.1264 -1.2147 -3.0679 33dop C14 4430 0.676 3.274 3.596 -0.0046 0.6917 0.5574 33dop H23 4431 0.770 3.276 3.539 -0.1004 -2.9167 0.0010 33dop H24 4432 0.681 3.349 3.675 0.9128 -0.1081 1.3047 33dop C13 4433 0.663 3.137 3.663 -0.3749 0.2792 0.1245 33dop H21 4434 0.562 3.133 3.703 -0.4823 0.3923 -0.1348 33dop H22 4435 0.677 3.062 3.584 -1.5240 0.5430 -0.3570 33dop C12 4436 0.756 3.120 3.787 -1.1565 0.0445 -0.1596 33dop H19 4437 0.857 3.123 3.748 -0.6641 1.3940 1.1216 33dop H20 4438 0.741 3.202 3.858 1.5183 0.8986 -0.4833 33dop C11 4439 0.733 2.977 3.851 0.2176 0.1484 1.0756 33dop H17 4440 0.706 2.897 3.782 2.9808 -1.2105 1.4262 33dop H18 4441 0.824 2.957 3.909 -1.1779 0.2193 3.4033 33dop C10 4442 0.614 2.987 3.947 -0.0744 0.3963 0.1428 33dop H16 4443 0.522 2.943 3.910 0.4095 -1.4571 0.9758 33dop C9 4444 0.621 3.033 4.073 -0.1585 0.0149 -0.1004 33dop H15 4445 0.528 3.030 4.131 0.6695 1.8215 1.4129 33dop C8 4446 0.743 3.081 4.152 -0.8278 -0.2235 -0.0055 33dop H13 4447 0.832 3.030 4.114 -0.3245 -1.0049 2.1164 33dop H14 4448 0.758 3.188 4.136 0.8142 -0.4131 0.0703 33dop C7 4449 0.732 3.059 4.300 0.2723 0.7249 0.3471 33dop H11 4450 0.630 3.086 4.329 -1.2499 -2.5369 -1.4179 33dop H12 4451 0.752 2.953 4.318 1.7956 0.7831 -0.8338 33dop C6 4452 0.835 3.148 4.383 0.4663 0.0445 0.5116 33dop H9 4453 0.934 3.115 4.350 0.4192 0.1323 0.2837 33dop H10 4454 0.831 3.253 4.353 0.8638 -0.2440 -0.5789 33dop C5 4455 0.817 3.151 4.526 0.4854 -0.0244 -0.3543 33dop H7 4456 0.710 3.169 4.543 1.0040 1.4696 1.5776 33dop H8 4457 0.835 3.053 4.571 -0.7163 0.2829 0.8700 33dop C4 4458 0.894 3.265 4.599 0.0160 0.2543 -0.1438 33dop H5 4459 0.856 3.364 4.570 -0.3958 0.9969 2.6107 33dop H6 4460 0.876 3.248 4.705 -0.8626 -1.7356 -0.5760 33dop C3 4461 1.047 3.261 4.575 -0.2149 0.4280 -0.5384 33dop H3 4462 1.089 3.165 4.607 -1.1823 0.4359 0.8423 33dop H4 4463 1.067 3.271 4.468 6.5234 0.8632 0.2964 33dop C2 4464 1.123 3.373 4.656 0.6720 0.0283 -0.4733 33dop H1 4465 1.220 3.398 4.613 0.5986 1.1721 -0.0048 33dop H2 4466 1.058 3.459 4.670 -1.8680 -2.1539 2.9688 33dop C1 4467 1.154 3.334 4.799 0.9294 -0.1870 0.3049 33dop O1 4468 1.204 3.226 4.821 -0.2146 -0.0743 -0.2382 33dop O7 4469 1.136 3.431 4.893 -0.0759 0.3766 -0.3378 33dop C26 4470 1.139 3.381 5.035 -0.4417 -0.0470 -0.0634 33dop H50 4471 1.057 3.309 5.046 -0.1991 -0.1466 1.1449 33dop H51 4472 1.235 3.330 5.050 0.4976 1.2063 -1.5526 33dop C25 4473 1.121 3.507 5.129 -0.8901 0.0418 0.7355 33dop C24 4474 1.165 3.460 5.269 0.1506 -0.0795 -0.7560 33dop O4 4475 1.078 3.343 5.316 -0.1137 0.0662 -0.2639 33dop P1 4476 1.078 3.291 5.466 0.2791 0.2631 0.0436 33dop O2 4477 1.168 3.368 5.557 0.0051 -0.2065 -0.2840 33dop O3 4478 0.954 3.317 5.538 0.1796 0.2612 -0.2089 33dop O5 4479 1.108 3.132 5.454 -0.5966 -0.3562 -0.4747 33dop C23 4480 1.013 3.034 5.425 0.5677 0.3623 0.2558 33dop C19 4481 0.936 3.001 5.557 -0.3152 -0.6810 1.0421 33dop N1 4482 0.788 2.979 5.536 0.6632 0.0321 -0.5596 33dop C20 4483 0.722 3.101 5.482 0.3498 -1.0066 -1.0233 33dop H36 4484 0.615 3.084 5.468 0.1185 -0.8638 0.3719 33dop H37 4485 0.771 3.123 5.388 1.0235 -0.4262 -0.5450 33dop H38 4486 0.741 3.182 5.553 1.2353 0.6509 -3.0713 33dop C21 4487 0.736 2.945 5.675 -0.9356 -0.0573 0.4210 33dop H39 4488 0.763 3.020 5.750 -1.3854 -0.1509 0.6814 33dop H40 4489 0.766 2.845 5.705 -1.6159 -0.4687 -0.2651 33dop H41 4490 0.628 2.957 5.664 -1.1035 0.2772 2.0618 33dop C22 4491 0.760 2.867 5.435 0.6747 -0.0052 0.4394 33dop H42 4492 0.651 2.859 5.425 0.4321 3.3749 -0.8791 33dop H43 4493 0.789 2.773 5.483 2.8827 0.2021 -0.3994 33dop H44 4494 0.814 2.884 5.341 -0.2933 -0.1776 -0.1714 33dop H34 4495 0.983 2.916 5.605 -0.0392 -1.4635 -0.5522 33dop H35 4496 0.942 3.089 5.620 -2.6228 -0.5773 1.2083 33dop H45 4497 0.944 3.066 5.347 0.7172 -1.1394 -0.5214 33dop H46 4498 1.063 2.942 5.394 -3.2242 -1.8308 0.1116 33dop H47 4499 1.269 3.426 5.276 -0.5751 -2.2264 0.4320 33dop H48 4500 1.163 3.545 5.338 1.2128 -0.8824 0.3078 33dop H49 4501 1.189 3.586 5.095 0.1177 -0.1069 2.2790 33dop O6 4502 0.985 3.574 5.119 0.0254 -0.3927 0.0834 33dop C27 4503 0.953 3.683 5.191 0.3371 0.5908 -0.3266 33dop O8 4504 1.029 3.730 5.272 -0.0138 -0.1639 0.2160 33dop C28 4505 0.834 3.756 5.136 -0.4767 -0.0441 0.4168 33dop H52 4506 0.740 3.706 5.157 -0.9800 -0.5244 -2.5508 33dop H53 4507 0.843 3.745 5.028 -0.5214 0.4722 0.3538 33dop C29 4508 0.840 3.908 5.170 -0.0907 -0.3480 0.0098 33dop H54 4509 0.946 3.934 5.173 0.2702 -1.8299 1.9176 33dop H55 4510 0.799 3.918 5.270 1.8629 1.2448 0.7098 33dop C30 4511 0.759 4.000 5.074 -0.3035 -0.6706 0.3009 33dop H56 4512 0.797 3.998 4.971 -3.3814 -1.7494 -0.9165 33dop H57 4513 0.773 4.103 5.108 -0.2402 0.0210 -1.6749 33dop C31 4514 0.612 3.966 5.076 -0.5115 -0.5827 -0.3090 33dop H58 4515 0.559 4.061 5.070 -0.4296 -0.5469 -0.4501 33dop H59 4516 0.585 3.915 5.169 -0.4555 -1.4544 -0.7532 33dop C32 4517 0.571 3.874 4.954 -0.0343 -0.1153 0.0722 33dop H60 4518 0.636 3.787 4.943 0.7063 0.5215 -0.7401 33dop H61 4519 0.599 3.928 4.864 0.7999 -0.8931 -0.1535 33dop C33 4520 0.419 3.832 4.951 0.0100 -0.1054 -0.1385 33dop H62 4521 0.359 3.920 4.927 -1.2086 -0.9817 -0.4127 33dop H63 4522 0.389 3.794 5.049 -0.9920 0.4220 -0.2279 33dop C34 4523 0.403 3.720 4.851 -0.3310 0.0527 -0.7417 33dop H64 4524 0.460 3.635 4.887 -1.0280 -0.0880 0.0579 33dop H65 4525 0.454 3.744 4.757 -0.2592 0.3326 -0.6342 33dop C35 4526 0.257 3.690 4.826 -0.3671 -0.3498 -0.3831 33dop H66 4527 0.211 3.617 4.891 -2.5530 1.8404 0.7193 33dop C36 4528 0.180 3.752 4.736 0.2863 0.9912 -0.0436 33dop H67 4529 0.077 3.716 4.732 0.9551 -0.9900 -0.2167 33dop C37 4530 0.232 3.863 4.650 0.3065 -0.0466 0.7448 33dop H68 4531 0.320 3.915 4.689 0.2143 1.9741 -1.5013 33dop H69 4532 0.152 3.936 4.642 1.3241 1.1684 1.4117 33dop C38 4533 0.262 3.805 4.504 0.9948 0.1487 0.1454 33dop H70 4534 0.163 3.773 4.469 -0.3131 2.4573 1.4861 33dop H71 4535 0.332 3.721 4.510 0.7577 -0.0024 0.9241 33dop C39 4536 0.328 3.920 4.423 0.7646 -0.4805 0.1798 33dop H72 4537 0.431 3.934 4.456 0.6794 0.2135 0.1476 33dop H73 4538 0.271 4.012 4.425 1.3548 -0.1080 -0.0024 33dop C40 4539 0.335 3.884 4.274 0.0846 0.2935 0.4477 33dop H74 4540 0.240 3.843 4.243 -1.0876 -0.1154 4.1020 33dop H75 4541 0.394 3.792 4.264 -1.1466 -0.3736 -1.0812 33dop C41 4542 0.395 3.991 4.180 -0.1390 -0.0182 -0.2763 33dop H76 4543 0.501 4.005 4.202 0.4126 -3.4895 -0.1154 33dop H77 4544 0.330 4.079 4.175 -1.1483 -0.8199 -2.0075 33dop C42 4545 0.400 3.932 4.037 -0.3255 0.1251 -0.2046 33dop H78 4546 0.320 3.865 4.005 -0.6229 0.2327 0.3130 33dop H79 4547 0.490 3.871 4.037 -0.3767 0.0466 -0.5465 33dop C43 4548 0.426 4.037 3.922 -0.0403 -0.0927 -0.0578 33dop H80 4549 0.385 4.132 3.956 1.9436 1.3587 -1.5460 33dop H81 4550 0.377 4.006 3.830 -0.1643 0.2003 -0.0955 33dop C44 4551 0.575 4.072 3.899 -0.6382 0.3128 -0.3852 33dop H82 4552 0.638 4.003 3.842 2.2005 1.5728 1.0349 33dop H83 4553 0.616 4.084 4.000 0.2061 0.5798 -0.7534 33dop H84 4554 0.590 4.170 3.854 0.5097 0.8662 1.1007 34dop C18 4555 2.338 4.919 3.716 0.0153 0.2499 -0.7030 34dop H31 4556 2.249 4.966 3.758 -1.3300 -1.1635 -1.8647 34dop H32 4557 2.315 4.924 3.610 -2.1822 1.1580 -0.2471 34dop H33 4558 2.425 4.983 3.736 1.0937 -1.5581 0.7055 34dop C17 4559 2.361 4.775 3.781 -0.2141 -0.3989 0.6205 34dop H29 4560 2.270 4.714 3.783 -0.3759 -0.3889 -2.2011 34dop H30 4561 2.430 4.726 3.711 -0.9516 -1.8477 0.8681 34dop C16 4562 2.413 4.792 3.927 -0.4501 0.1078 0.1041 34dop H27 4563 2.496 4.863 3.929 -1.1742 0.9582 0.8078 34dop H28 4564 2.341 4.854 3.981 2.0400 2.6789 0.7527 34dop C15 4565 2.445 4.660 4.004 0.1155 -0.2921 -0.0324 34dop H25 4566 2.360 4.592 4.015 -0.7572 0.4385 -1.8728 34dop H26 4567 2.521 4.605 3.948 0.3133 -1.3726 1.2293 34dop C14 4568 2.502 4.698 4.142 0.1987 0.3877 -0.0007 34dop H23 4569 2.549 4.796 4.137 1.1295 -0.0870 -0.8020 34dop H24 4570 2.422 4.718 4.213 -0.9108 -1.4372 -0.6549 34dop C13 4571 2.600 4.606 4.213 -0.1155 0.9036 -0.3078 34dop H21 4572 2.687 4.588 4.150 1.2825 0.1397 1.7309 34dop H22 4573 2.638 4.656 4.303 1.8717 -1.0195 0.0224 34dop C12 4574 2.539 4.469 4.257 0.4877 0.0093 0.2351 34dop H19 4575 2.467 4.480 4.339 0.5031 0.6227 0.1729 34dop H20 4576 2.494 4.425 4.168 -1.3006 -0.0408 1.1053 34dop C11 4577 2.650 4.379 4.318 0.1200 -0.3400 1.2648 34dop H17 4578 2.613 4.277 4.323 -1.1539 0.1175 1.6479 34dop H18 4579 2.735 4.366 4.251 -0.9820 0.1140 -0.2956 34dop C10 4580 2.701 4.428 4.451 -0.2241 0.1748 0.6042 34dop H16 4581 2.796 4.482 4.456 -0.6149 0.8461 0.9284 34dop C9 4582 2.646 4.402 4.566 -0.3713 0.6700 -0.1924 34dop H15 4583 2.693 4.443 4.655 0.1385 0.6130 -0.4239 34dop C8 4584 2.533 4.311 4.594 0.3570 -0.1233 0.3362 34dop H13 4585 2.445 4.358 4.638 -1.2311 -2.3828 -0.2503 34dop H14 4586 2.485 4.281 4.500 -3.9746 3.3772 1.0922 34dop C7 4587 2.574 4.186 4.675 -0.2928 -0.1805 1.0550 34dop H11 4588 2.516 4.096 4.652 1.8413 -1.3764 0.1054 34dop H12 4589 2.673 4.164 4.635 -0.2418 0.7024 0.6778 34dop C6 4590 2.579 4.221 4.821 -0.1972 -0.0429 -0.3557 34dop H9 4591 2.649 4.302 4.843 -0.2940 -0.5414 2.0723 34dop H10 4592 2.481 4.253 4.856 0.0906 -0.0772 0.4935 34dop C5 4593 2.641 4.105 4.913 -0.2053 -0.0095 0.5779 34dop H7 4594 2.571 4.022 4.903 1.2152 -1.2834 0.7789 34dop H8 4595 2.735 4.070 4.868 -0.2320 -0.7293 1.0581 34dop C4 4596 2.666 4.153 5.053 -0.8339 -0.7434 -0.5479 34dop H5 4597 2.729 4.241 5.063 -2.5470 0.3772 1.0164 34dop H6 4598 2.568 4.175 5.095 -1.3692 -1.5907 -1.3070 34dop C3 4599 2.729 4.048 5.144 -1.1104 -0.7393 -0.8085 34dop H3 4600 2.661 3.966 5.165 0.4567 -1.7574 0.5133 34dop H4 4601 2.821 4.000 5.111 -0.7175 0.4890 -1.5860 34dop C2 4602 2.776 4.121 5.283 0.4535 0.2897 0.7803 34dop H1 4603 2.817 4.220 5.260 -0.7483 0.6249 -0.0110 34dop H2 4604 2.691 4.140 5.348 -1.4523 0.0601 -1.5309 34dop C1 4605 2.859 4.030 5.369 0.3428 0.0863 -0.2790 34dop O1 4606 2.813 3.935 5.434 -0.2797 -0.7190 -0.1068 34dop O7 4607 2.984 4.060 5.355 -0.8693 0.1483 -0.3958 34dop C26 4608 3.086 3.998 5.444 -0.2624 -0.0749 0.2697 34dop H50 4609 3.173 4.062 5.435 0.9291 -1.7929 -1.2317 34dop H51 4610 3.054 4.001 5.549 -1.0201 1.4395 0.0231 34dop C25 4611 3.120 3.854 5.398 -0.3053 0.0291 0.5727 34dop C24 4612 3.200 3.774 5.501 0.0167 -0.7517 0.3998 34dop O4 4613 3.190 3.639 5.475 -0.3514 0.0844 0.4601 34dop P1 4614 3.324 3.552 5.505 0.3679 0.1814 0.2027 34dop O2 4615 3.301 3.413 5.452 0.1365 0.0030 0.3338 34dop O3 4616 3.442 3.612 5.445 0.0064 -0.1543 0.1760 34dop O5 4617 3.320 3.569 5.659 -0.3471 0.0246 0.1490 34dop C23 4618 3.412 3.488 5.737 0.2205 -0.1771 -0.6638 34dop C19 4619 3.352 3.473 5.870 0.5502 -0.2682 -1.2250 34dop N1 4620 3.409 3.357 5.962 0.1230 0.6437 0.0584 34dop C20 4621 3.557 3.376 5.982 0.1026 0.2327 0.2065 34dop H36 4622 3.572 3.473 6.030 -0.8875 1.0500 -1.0715 34dop H37 4623 3.603 3.363 5.884 0.1954 -1.8815 0.4959 34dop H38 4624 3.587 3.293 6.045 0.4482 -0.3594 -0.7193 34dop C21 4625 3.395 3.219 5.898 0.7837 -0.3209 0.0217 34dop H39 4626 3.437 3.226 5.797 -2.4381 -1.0086 -1.4923 34dop H40 4627 3.289 3.204 5.879 1.2355 -1.3946 -2.0180 34dop H41 4628 3.425 3.142 5.969 1.1936 -0.8110 -0.6626 34dop C22 4629 3.345 3.350 6.096 -0.5349 -0.3268 0.1013 34dop H42 4630 3.373 3.435 6.157 0.0122 -1.0417 0.8755 34dop H43 4631 3.381 3.254 6.134 -1.9685 -1.0470 -0.2851 34dop H44 4632 3.240 3.356 6.066 -1.2386 1.0183 2.5735 34dop H34 4633 3.364 3.569 5.921 -0.7040 -1.7070 2.0490 34dop H35 4634 3.246 3.449 5.863 0.5864 -1.8364 1.8535 34dop H45 4635 3.411 3.384 5.701 1.5339 -0.3884 -0.1273 34dop H46 4636 3.508 3.540 5.733 -0.2185 0.6523 -0.5813 34dop H47 4637 3.301 3.817 5.496 -0.5555 0.9511 2.1002 34dop H48 4638 3.166 3.791 5.603 1.8350 -0.1642 0.9465 34dop H49 4639 3.029 3.793 5.388 -1.6121 1.4563 2.8906 34dop O6 4640 3.192 3.849 5.271 0.5133 -1.0662 -0.1922 34dop C27 4641 3.110 3.847 5.162 -0.2798 -0.1439 -0.3586 34dop O8 4642 2.999 3.793 5.159 0.0082 -0.1794 -0.1018 34dop C28 4643 3.167 3.919 5.045 -0.0721 -0.3712 -0.4306 34dop H52 4644 3.249 3.863 5.001 0.4760 -0.0300 0.1464 34dop H53 4645 3.213 4.011 5.082 0.7118 -1.3309 1.0834 34dop C29 4646 3.067 3.968 4.935 -0.0328 0.3692 1.4026 34dop H54 4647 2.987 4.030 4.977 -0.0341 -0.6669 2.9979 34dop H55 4648 3.018 3.884 4.885 0.0274 2.1827 -1.9405 34dop C30 4649 3.145 4.028 4.822 -0.2619 -1.1122 0.6969 34dop H56 4650 3.206 3.954 4.769 0.3358 1.2317 -2.1222 34dop H57 4651 3.210 4.108 4.857 2.1807 -2.9426 0.6318 34dop C31 4652 3.050 4.092 4.716 -0.1980 0.1302 -0.2317 34dop H58 4653 2.971 4.141 4.773 0.4946 -0.3362 1.1549 34dop H59 4654 3.003 4.012 4.658 0.3415 0.1729 -0.7434 34dop C32 4655 3.115 4.192 4.621 -0.0972 0.1109 -0.2952 34dop H60 4656 3.212 4.158 4.584 0.1426 -0.6633 0.9990 34dop H61 4657 3.147 4.278 4.680 1.2004 -1.2627 1.0774 34dop C33 4658 3.020 4.245 4.510 0.0111 -0.7117 0.8774 34dop H62 4659 3.078 4.327 4.466 -2.3634 1.0273 0.7963 34dop H63 4660 2.929 4.284 4.554 0.6635 0.8466 0.9086 34dop C34 4661 2.980 4.156 4.393 -0.4146 -0.2694 0.3664 34dop H64 4662 2.903 4.200 4.330 -1.7867 -1.4033 1.1601 34dop H65 4663 2.935 4.067 4.439 -0.3226 -2.9061 -4.1132 34dop C35 4664 3.103 4.108 4.309 0.2747 -0.9332 0.2596 34dop H66 4665 3.171 4.032 4.348 -0.5707 -0.1044 3.7396 34dop C36 4666 3.139 4.164 4.191 0.5128 -0.2084 1.2939 34dop H67 4667 3.230 4.135 4.139 -0.4662 -0.5164 -0.3068 34dop C37 4668 3.065 4.284 4.123 0.2445 -0.1724 -0.0892 34dop H68 4669 3.131 4.349 4.066 -0.3655 -0.1757 -0.8113 34dop H69 4670 3.013 4.339 4.201 0.8348 -0.6185 0.6399 34dop C38 4671 2.956 4.225 4.035 -0.1286 -0.4098 -0.0248 34dop H70 4672 2.897 4.150 4.088 -1.7010 0.8085 -0.0000 34dop H71 4673 3.016 4.176 3.958 0.1992 -2.7673 1.6006 34dop C39 4674 2.864 4.323 3.963 -0.2934 0.7350 0.2345 34dop H72 4675 2.926 4.397 3.911 2.4788 -0.5901 1.4586 34dop H73 4676 2.809 4.374 4.043 1.7629 0.0796 2.1663 34dop C40 4677 2.763 4.244 3.870 -0.2613 0.6349 -0.4137 34dop H74 4678 2.738 4.148 3.915 0.2170 1.4992 1.8100 34dop H75 4679 2.804 4.227 3.770 -0.1699 -1.6377 -0.0383 34dop C41 4680 2.633 4.309 3.833 0.1961 -0.5653 -0.3816 34dop H76 4681 2.672 4.393 3.775 2.2112 -0.8934 0.4151 34dop H77 4682 2.584 4.353 3.921 -0.5913 -2.0373 -0.0545 34dop C42 4683 2.543 4.231 3.746 0.3576 0.2449 -0.1799 34dop H78 4684 2.517 4.135 3.790 -0.0877 0.6568 0.4709 34dop H79 4685 2.588 4.225 3.646 2.0752 -0.4280 0.5915 34dop C43 4686 2.401 4.290 3.717 0.1556 0.6447 0.8974 34dop H80 4687 2.412 4.394 3.686 -1.2228 -0.3693 -3.6799 34dop H81 4688 2.340 4.282 3.807 -0.1839 -1.6556 0.5106 34dop C44 4689 2.328 4.213 3.607 -0.3780 -0.1752 0.1339 34dop H82 4690 2.241 4.277 3.593 0.1870 0.5908 0.0620 34dop H83 4691 2.303 4.109 3.628 2.2520 -0.7720 0.6866 34dop H84 4692 2.370 4.219 3.506 -1.4855 1.5855 -0.2638 35dop C18 4693 3.249 4.837 4.870 -0.6639 -0.0050 0.7603 35dop H31 4694 3.333 4.893 4.913 -0.4361 -1.3301 2.1279 35dop H32 4695 3.290 4.752 4.816 -2.9578 0.4609 -1.9002 35dop H33 4696 3.178 4.805 4.947 -0.8305 0.3009 0.7384 35dop C17 4697 3.186 4.920 4.752 0.0727 0.0560 -0.0463 35dop H29 4698 3.155 5.018 4.791 0.7030 0.1502 0.2377 35dop H30 4699 3.258 4.938 4.672 0.7081 1.4799 0.7970 35dop C16 4700 3.075 4.829 4.695 0.5432 0.8178 -1.0924 35dop H27 4701 3.078 4.730 4.739 0.2038 0.6406 -1.4637 35dop H28 4702 2.973 4.866 4.712 -0.6244 -1.2574 -3.0205 35dop C15 4703 3.106 4.796 4.550 0.2040 -0.3982 0.0980 35dop H25 4704 3.110 4.889 4.492 0.2682 -0.6740 -0.3417 35dop H26 4705 3.207 4.754 4.540 1.0865 1.7724 -0.9453 35dop C14 4706 2.992 4.701 4.486 -0.7477 -0.2396 -0.4776 35dop H23 4707 3.012 4.595 4.501 0.6640 -0.0248 -0.6394 35dop H24 4708 2.902 4.732 4.539 -1.4170 0.7315 -2.1117 35dop C13 4709 2.978 4.725 4.329 -0.3632 0.0889 -0.0787 35dop H21 4710 2.884 4.690 4.286 0.0559 -1.3773 0.1590 35dop H22 4711 2.969 4.834 4.320 -1.8446 0.0429 0.6304 35dop C12 4712 3.096 4.685 4.237 0.1581 0.2134 0.1388 35dop H19 4713 3.189 4.691 4.294 1.1088 -0.5801 -1.2867 35dop H20 4714 3.091 4.577 4.220 1.5813 0.4973 -2.4967 35dop C11 4715 3.101 4.752 4.098 0.0671 0.3366 0.4625 35dop H17 4716 3.177 4.705 4.035 -0.9768 -0.0710 -0.5317 35dop H18 4717 3.004 4.733 4.053 0.3326 -1.7519 0.6943 35dop C10 4718 3.109 4.901 4.092 -0.0097 0.1817 -0.0854 35dop H16 4719 3.011 4.947 4.095 -0.7999 -1.4484 0.1936 35dop C9 4720 3.220 4.970 4.081 -0.5673 -0.1314 0.3693 35dop H15 4721 3.215 5.077 4.066 1.2177 0.0439 0.8056 35dop C8 4722 3.360 4.919 4.057 -0.1678 -0.3881 0.2787 35dop H13 4723 3.362 4.818 4.016 -5.1681 0.2284 -2.1741 35dop H14 4724 3.411 4.993 3.995 -2.2020 1.3850 0.5940 35dop C7 4725 3.440 4.914 4.190 0.2830 -0.3033 -0.0055 35dop H11 4726 3.393 4.869 4.277 4.0188 1.5056 3.2887 35dop H12 4727 3.543 4.882 4.173 0.8210 2.5816 -3.1149 35dop C6 4728 3.464 5.055 4.241 -0.1043 -0.2539 0.2935 35dop H9 4729 3.517 5.115 4.167 0.8522 1.0726 1.9732 35dop H10 4730 3.367 5.103 4.256 -0.1961 -0.5786 0.7617 35dop C5 4731 3.545 5.056 4.372 -0.0809 -0.9649 0.6387 35dop H7 4732 3.636 4.996 4.362 1.1147 0.7052 1.2224 35dop H8 4733 3.580 5.159 4.372 0.1307 -1.0245 -0.6948 35dop C4 4734 3.461 5.030 4.497 -1.1221 0.8426 0.5717 35dop H5 4735 3.363 5.078 4.486 -0.5368 2.4233 1.9252 35dop H6 4736 3.445 4.922 4.495 -0.7150 0.7892 -0.4869 35dop C3 4737 3.531 5.069 4.628 -0.0657 -0.3724 0.1564 35dop H3 4738 3.559 5.174 4.627 -0.5298 -0.2484 -0.1488 35dop H4 4739 3.453 5.058 4.704 0.2447 -0.2465 0.4964 35dop C2 4740 3.653 4.983 4.663 -0.0668 -0.1605 0.1607 35dop H1 4741 3.633 4.876 4.667 0.6309 -0.2685 3.0603 35dop H2 4742 3.726 5.005 4.584 0.0308 0.4075 0.4013 35dop C1 4743 3.703 5.009 4.803 -0.1061 -1.3337 0.1543 35dop O1 4744 3.809 5.064 4.823 0.5754 -0.4120 0.4416 35dop O7 4745 3.620 4.964 4.901 -0.2375 0.4699 -0.1194 35dop C26 4746 3.634 5.023 5.030 0.0894 -0.2666 0.3200 35dop H50 4747 3.570 4.970 5.101 -1.9011 1.6761 0.0901 35dop H51 4748 3.735 5.010 5.067 -0.5376 -1.7374 1.6062 35dop C25 4749 3.590 5.174 5.032 -0.8984 0.4652 -0.0210 35dop C24 4750 3.622 5.234 5.169 0.5983 -0.2403 -0.1893 35dop O4 4751 3.545 5.161 5.271 -0.4045 -0.7327 -0.5095 35dop P1 4752 3.555 5.209 5.420 -0.0114 -0.0982 -0.0837 35dop O2 4753 3.517 5.354 5.436 0.0610 0.5705 -0.2174 35dop O3 4754 3.461 5.126 5.498 -0.3992 -0.8025 0.0110 35dop O5 4755 3.706 5.187 5.465 -0.0877 0.2363 0.1128 35dop C23 4756 3.771 5.298 5.528 0.1525 -0.1621 -0.8428 35dop C19 4757 3.921 5.268 5.559 0.8910 0.0126 0.2534 35dop N1 4758 3.946 5.197 5.689 -0.2527 -0.6373 -0.3073 35dop C20 4759 3.943 5.298 5.803 -0.0319 0.6986 0.5212 35dop H36 4760 4.037 5.354 5.805 0.6614 -0.4489 0.7851 35dop H37 4761 3.924 5.256 5.902 1.3728 2.1358 1.4567 35dop H38 4762 3.856 5.362 5.787 -1.3661 -0.9935 0.7567 35dop C21 4763 4.086 5.134 5.670 -0.0732 -0.0772 0.0374 35dop H39 4764 4.113 5.119 5.775 0.0944 -1.3962 -0.1743 35dop H40 4765 4.158 5.195 5.615 1.0836 -2.4266 -1.2023 35dop H41 4766 4.076 5.040 5.616 3.1202 -1.0858 0.9713 35dop C22 4767 3.855 5.082 5.719 -0.1694 0.3042 -0.1690 35dop H42 4768 3.855 5.004 5.642 1.0836 -1.3041 1.3669 35dop H43 4769 3.749 5.102 5.730 0.3043 2.1677 1.5459 35dop H44 4770 3.893 5.036 5.810 0.1360 1.3649 0.2494 35dop H34 4771 3.973 5.232 5.470 -0.3759 0.6611 -0.7997 35dop H35 4772 3.966 5.367 5.559 1.0835 -0.0761 0.1285 35dop H45 4773 3.759 5.387 5.465 -1.5053 -0.2613 -0.7226 35dop H46 4774 3.730 5.327 5.626 -1.0253 -2.4357 -0.6049 35dop H47 4775 3.727 5.216 5.194 0.0110 -1.9498 1.2567 35dop H48 4776 3.603 5.342 5.164 -0.6486 -0.5090 -2.7039 35dop H49 4777 3.660 5.229 4.969 0.7947 0.1738 1.5330 35dop O6 4778 3.455 5.203 4.984 0.2338 -0.5827 0.7689 35dop C27 4779 3.418 5.332 4.941 0.3489 0.5097 0.2925 35dop O8 4780 3.491 5.424 4.936 0.2810 -0.1404 0.8974 35dop C28 4781 3.264 5.337 4.902 0.6595 -0.0420 0.1137 35dop H52 4782 3.216 5.366 4.996 -0.2415 -0.8569 -0.0701 35dop H53 4783 3.238 5.237 4.866 0.9385 0.6220 -2.0304 35dop C29 4784 3.232 5.421 4.776 -0.5786 0.3626 0.4346 35dop H54 4785 3.284 5.517 4.785 1.6767 -0.5560 -1.6801 35dop H55 4786 3.128 5.447 4.753 -0.1621 -0.5274 -3.0575 35dop C30 4787 3.282 5.356 4.651 0.3657 0.9522 0.8681 35dop H56 4788 3.231 5.259 4.646 -2.0659 2.2187 -0.2930 35dop H57 4789 3.389 5.334 4.656 0.2363 -0.7372 -1.8299 35dop C31 4790 3.255 5.440 4.530 -0.2557 0.1841 -0.9489 35dop H58 4791 3.295 5.538 4.554 0.2749 -0.1826 -0.3254 35dop H59 4792 3.146 5.443 4.532 -0.2165 1.4215 0.5250 35dop C32 4793 3.319 5.374 4.402 0.3642 0.1264 -0.5960 35dop H60 4794 3.264 5.284 4.373 1.5821 0.0288 -2.8100 35dop H61 4795 3.423 5.346 4.424 0.3060 0.1869 -0.2384 35dop C33 4796 3.305 5.466 4.273 0.8227 -0.0064 -0.2801 35dop H62 4797 3.373 5.552 4.280 -0.6267 1.0588 1.5652 35dop H63 4798 3.200 5.495 4.271 0.7747 -0.1707 -0.0224 35dop C34 4799 3.355 5.389 4.149 0.5990 0.1204 -0.1478 35dop H64 4800 3.315 5.437 4.060 -1.5554 -0.7305 0.3068 35dop H65 4801 3.304 5.292 4.148 -0.8961 0.8888 -1.5874 35dop C35 4802 3.503 5.375 4.144 -0.0746 -0.2034 0.4632 35dop H66 4803 3.559 5.407 4.231 1.2776 0.2038 -0.5043 35dop C36 4804 3.574 5.333 4.043 -0.1327 -0.8795 0.4466 35dop H67 4805 3.682 5.323 4.050 0.0384 -1.0514 -1.7433 35dop C37 4806 3.517 5.286 3.911 -0.4281 0.5906 -0.3262 35dop H68 4807 3.414 5.250 3.921 -0.4587 0.0260 -2.2434 35dop H69 4808 3.564 5.195 3.873 -2.1443 -0.4377 -0.1018 35dop C38 4809 3.536 5.386 3.795 -0.1404 -0.7432 -0.3631 35dop H70 4810 3.632 5.435 3.809 -0.1370 -0.5517 -1.0256 35dop H71 4811 3.452 5.454 3.809 -0.2854 -0.8671 -0.6359 35dop C39 4812 3.530 5.314 3.662 -0.6965 0.1159 0.1651 35dop H72 4813 3.467 5.225 3.669 -0.4280 0.0110 1.6900 35dop H73 4814 3.628 5.276 3.634 0.3997 2.4638 0.5640 35dop C40 4815 3.477 5.395 3.542 0.5229 0.7048 0.1198 35dop H74 4816 3.394 5.451 3.587 2.5375 1.7459 2.8440 35dop H75 4817 3.452 5.326 3.462 0.0055 0.4120 0.5262 35dop C41 4818 3.578 5.513 3.498 0.3706 -0.6766 0.2136 35dop H76 4819 3.677 5.468 3.491 -0.3589 -2.1956 -1.2319 35dop H77 4820 3.582 5.589 3.575 -0.9118 0.6948 -0.9998 35dop C42 4821 3.528 5.555 3.360 -0.1211 0.0317 0.8552 35dop H78 4822 3.430 5.602 3.373 -0.5558 -0.0970 -1.4732 35dop H79 4823 3.516 5.474 3.287 0.0469 1.2107 -0.5202 35dop C43 4824 3.619 5.659 3.297 0.2112 0.1562 0.3364 35dop H80 4825 3.648 5.740 3.364 1.3586 -1.1196 1.4218 35dop H81 4826 3.574 5.704 3.207 -0.5248 -0.8621 0.1721 35dop C44 4827 3.745 5.582 3.251 0.5804 0.5031 0.0370 35dop H82 4828 3.722 5.490 3.198 1.4093 1.6794 -2.5252 35dop H83 4829 3.818 5.565 3.330 -0.4960 -0.6807 0.8141 35dop H84 4830 3.798 5.648 3.181 2.8811 1.3120 2.3755 36dop C18 4831 4.577 4.360 3.361 0.0024 0.1652 -0.0546 36dop H31 4832 4.620 4.261 3.374 -0.3855 0.1843 1.7029 36dop H32 4833 4.656 4.433 3.377 0.4423 -0.2680 -0.2517 36dop H33 4834 4.540 4.370 3.259 0.5736 0.9074 -0.1999 36dop C17 4835 4.450 4.392 3.449 -0.4537 0.0737 0.3824 36dop H29 4836 4.413 4.492 3.427 0.2570 0.0625 -0.9174 36dop H30 4837 4.368 4.324 3.426 -1.2822 1.0953 0.2258 36dop C16 4838 4.496 4.401 3.601 0.5770 -0.1252 0.4929 36dop H27 4839 4.567 4.318 3.614 1.6027 0.4761 -0.9245 36dop H28 4840 4.554 4.492 3.617 -1.0414 0.5720 2.7744 36dop C15 4841 4.385 4.391 3.709 0.2482 -0.0727 -0.4685 36dop H25 4842 4.330 4.485 3.712 1.8532 0.8636 0.8458 36dop H26 4843 4.321 4.308 3.677 0.8683 -0.3612 -0.9701 36dop C14 4844 4.459 4.356 3.847 -0.2785 0.5586 0.1889 36dop H23 4845 4.487 4.251 3.850 0.8011 0.6673 -2.7045 36dop H24 4846 4.559 4.401 3.850 0.4156 -0.2606 -4.1547 36dop C13 4847 4.384 4.385 3.973 0.9606 -0.5748 0.1867 36dop H21 4848 4.451 4.364 4.057 -0.0815 0.9723 1.4572 36dop H22 4849 4.360 4.491 3.982 -0.3893 -0.6180 -2.2668 36dop C12 4850 4.243 4.308 3.957 -0.3948 -0.2937 -1.6340 36dop H19 4851 4.163 4.370 3.915 0.0193 0.7653 -0.8854 36dop H20 4852 4.263 4.216 3.901 2.7435 -0.5343 -0.3371 36dop C11 4853 4.190 4.283 4.100 -0.1874 0.3858 -0.6568 36dop H17 4854 4.240 4.200 4.149 -1.5709 -1.4658 -2.1896 36dop H18 4855 4.194 4.366 4.171 -2.1441 1.0245 -1.2162 36dop C10 4856 4.047 4.237 4.091 0.3016 -0.0188 -0.5159 36dop H16 4857 4.031 4.131 4.074 2.9783 -0.3829 -1.2770 36dop C9 4858 3.940 4.312 4.109 0.2148 0.4599 0.4370 36dop H15 4859 3.844 4.262 4.116 -0.3805 1.5535 0.2668 36dop C8 4860 3.939 4.463 4.130 -0.0217 -0.2825 0.1163 36dop H13 4861 4.028 4.508 4.086 0.2263 -0.4680 0.4239 36dop H14 4862 3.858 4.505 4.070 0.4054 -0.9871 -0.9763 36dop C7 4863 3.934 4.501 4.277 0.0914 -0.0253 0.4256 36dop H11 4864 3.843 4.467 4.327 1.5873 -1.0788 2.6147 36dop H12 4865 4.024 4.469 4.331 0.3912 1.2457 0.7348 36dop C6 4866 3.929 4.662 4.294 -0.0067 0.1082 -0.2148 36dop H9 4867 3.991 4.708 4.217 -1.5016 0.4609 -1.2779 36dop H10 4868 3.823 4.683 4.277 -0.0365 0.1338 0.0169 36dop C5 4869 3.968 4.702 4.432 -0.0050 -0.1271 0.1693 36dop H7 4870 3.935 4.806 4.425 1.1475 0.1614 -1.7204 36dop H8 4871 3.906 4.666 4.514 0.0068 0.7808 0.5889 36dop C4 4872 4.117 4.687 4.461 -0.5960 0.1197 -0.1104 36dop H5 4873 4.140 4.583 4.484 -0.6134 0.7982 3.6411 36dop H6 4874 4.190 4.713 4.384 2.6941 -1.0359 2.4033 36dop C3 4875 4.160 4.765 4.585 0.3440 -0.1760 0.2406 36dop H3 4876 4.214 4.856 4.559 -1.8020 1.4234 1.0564 36dop H4 4877 4.067 4.800 4.632 -1.4465 0.2620 -3.2778 36dop C2 4878 4.244 4.679 4.687 -0.2420 -0.4034 -0.4065 36dop H1 4879 4.199 4.580 4.699 -1.1611 0.1128 0.5734 36dop H2 4880 4.337 4.667 4.632 0.4096 -0.0710 0.6087 36dop C1 4881 4.266 4.741 4.828 0.6373 -0.0389 0.3006 36dop O1 4882 4.206 4.839 4.877 -0.4580 -0.2871 0.6723 36dop O7 4883 4.340 4.660 4.898 0.4292 -0.5455 -0.2961 36dop C26 4884 4.342 4.666 5.038 0.2389 -0.6573 -0.8276 36dop H50 4885 4.442 4.637 5.072 1.2333 2.7235 -0.4983 36dop H51 4886 4.340 4.772 5.062 -0.1011 -1.1146 1.3514 36dop C25 4887 4.218 4.586 5.097 0.6998 0.2248 -0.3629 36dop C24 4888 4.171 4.625 5.243 -0.1216 -0.4065 0.0010 36dop O4 4889 4.280 4.608 5.326 0.0637 -0.3760 -0.3662 36dop P1 4890 4.256 4.590 5.481 0.3753 0.1917 0.3231 36dop O2 4891 4.235 4.719 5.552 0.1788 -0.5314 -0.2811 36dop O3 4892 4.142 4.502 5.508 0.2334 -0.1869 -0.3757 36dop O5 4893 4.393 4.523 5.526 0.0937 0.0622 0.3505 36dop C23 4894 4.400 4.451 5.650 -0.0985 0.7579 -0.0570 36dop C19 4895 4.543 4.393 5.666 -0.1621 -0.6793 0.2196 36dop N1 4896 4.563 4.262 5.601 -0.5939 0.0927 0.6373 36dop C20 4897 4.698 4.216 5.623 -0.8235 -0.3917 -0.7114 36dop H36 4898 4.700 4.109 5.598 2.9559 -0.0985 -2.3110 36dop H37 4899 4.766 4.274 5.561 -1.3788 0.2708 -0.7076 36dop H38 4900 4.727 4.233 5.727 -0.0486 -0.3340 -0.9270 36dop C21 4901 4.535 4.257 5.447 -0.0496 -0.9215 0.2995 36dop H39 4902 4.595 4.337 5.405 0.0145 -0.3726 1.3900 36dop H40 4903 4.431 4.287 5.431 0.7465 0.9453 -1.8520 36dop H41 4904 4.560 4.164 5.397 -0.8252 -0.2201 -1.4801 36dop C22 4905 4.475 4.157 5.659 -0.1230 0.0987 0.1178 36dop H42 4906 4.375 4.194 5.682 0.1605 0.6516 0.4973 36dop H43 4907 4.515 4.125 5.755 1.1771 0.5131 -0.2606 36dop H44 4908 4.461 4.073 5.591 -0.2449 0.4349 -0.2790 36dop H34 4909 4.617 4.458 5.620 -0.9465 -0.3161 -0.5538 36dop H35 4910 4.558 4.374 5.773 0.0682 3.5253 1.1106 36dop H45 4911 4.374 4.523 5.729 -2.5892 -1.1315 1.0309 36dop H46 4912 4.328 4.368 5.645 1.1628 -0.4060 0.3240 36dop H47 4913 4.129 4.726 5.250 0.7234 -0.1645 3.1292 36dop H48 4914 4.094 4.559 5.285 1.1113 -1.2381 1.0526 36dop H49 4915 4.138 4.618 5.029 0.9196 1.1122 -0.2229 36dop O6 4916 4.241 4.441 5.084 -0.1116 0.0868 0.6704 36dop C27 4917 4.138 4.364 5.113 0.1204 0.1829 -0.3967 36dop O8 4918 4.020 4.402 5.130 -0.4034 0.0167 -0.0165 36dop C28 4919 4.172 4.218 5.125 -0.6018 -0.4985 0.0930 36dop H52 4920 4.143 4.176 5.221 -1.5042 -0.8912 -0.3381 36dop H53 4921 4.281 4.208 5.129 -0.3948 1.5337 0.7782 36dop C29 4922 4.120 4.133 5.008 -0.4892 -0.0255 -0.1147 36dop H54 4923 4.142 4.186 4.914 -0.3755 1.4093 0.6866 36dop H55 4924 4.014 4.110 5.003 -0.3977 -0.4601 -0.0157 36dop C30 4925 4.195 3.995 4.997 0.2046 -0.2775 0.1974 36dop H56 4926 4.182 3.936 5.087 2.6081 -1.0028 0.1290 36dop H57 4927 4.299 4.020 4.974 -0.5820 0.9584 -2.4347 36dop C31 4928 4.148 3.904 4.879 0.2902 0.1684 -0.1247 36dop H58 4929 4.211 3.816 4.863 -1.4172 -1.3652 1.0738 36dop H59 4930 4.168 3.955 4.785 -1.3468 1.1621 0.0145 36dop C32 4931 4.002 3.851 4.880 -0.6557 0.0085 -0.1988 36dop H60 4932 3.945 3.913 4.811 2.1102 0.6365 -2.1219 36dop H61 4933 3.962 3.868 4.980 -0.0349 -1.0853 0.2623 36dop C33 4934 3.987 3.704 4.828 -0.2433 -0.1278 0.1984 36dop H62 4935 4.044 3.639 4.895 -0.0949 1.6111 1.8315 36dop H63 4936 4.049 3.708 4.739 1.3864 -0.3235 1.2746 36dop C34 4937 3.845 3.648 4.818 0.3375 0.5088 -0.3343 36dop H64 4938 3.776 3.719 4.772 1.2940 1.7648 0.0956 36dop H65 4939 3.806 3.623 4.917 0.8699 0.4673 -0.1326 36dop C35 4940 3.840 3.520 4.737 -0.1782 -0.5615 0.5200 36dop H66 4941 3.865 3.428 4.789 0.6597 -0.6722 -0.0651 36dop C36 4942 3.820 3.507 4.605 -0.3564 -0.6062 -0.1934 36dop H67 4943 3.823 3.598 4.545 1.1804 0.2868 1.1516 36dop C37 4944 3.810 3.380 4.524 0.6210 0.2708 0.3178 36dop H68 4945 3.807 3.294 4.591 -0.9496 0.1736 0.1464 36dop H69 4946 3.897 3.368 4.458 -1.5476 -0.0867 -2.6729 36dop C38 4947 3.680 3.378 4.439 -0.5678 0.3173 -0.5074 36dop H70 4948 3.699 3.295 4.372 5.0639 -0.8018 1.9479 36dop H71 4949 3.669 3.469 4.379 -1.3511 1.8150 1.7550 36dop C39 4950 3.554 3.368 4.527 0.5771 -0.2928 -0.0408 36dop H72 4951 3.551 3.458 4.589 -1.5540 0.7902 -1.5466 36dop H73 4952 3.551 3.277 4.587 -0.6671 -0.3140 -0.1104 36dop C40 4953 3.432 3.366 4.430 0.3551 0.1042 0.3290 36dop H74 4954 3.432 3.279 4.364 -4.3175 -1.1401 1.6453 36dop H75 4955 3.441 3.457 4.371 0.9650 0.7430 1.3664 36dop C41 4956 3.295 3.368 4.507 0.2226 0.1111 -0.3488 36dop H76 4957 3.299 3.284 4.576 0.9422 2.4701 2.7454 36dop H77 4958 3.221 3.357 4.428 0.6125 -0.3189 -0.6557 36dop C42 4959 3.277 3.493 4.588 -0.2872 0.5201 0.3743 36dop H78 4960 3.296 3.576 4.519 -0.7777 1.1684 1.0049 36dop H79 4961 3.353 3.502 4.665 0.5550 2.9234 -0.6487 36dop C43 4962 3.130 3.500 4.641 0.4430 -0.1477 -0.4141 36dop H80 4963 3.095 3.416 4.700 1.4281 -1.1209 -1.1761 36dop H81 4964 3.053 3.500 4.563 0.1805 -0.1693 -0.1571 36dop C44 4965 3.110 3.630 4.720 -0.2793 -0.3994 -0.2651 36dop H82 4966 3.184 3.622 4.800 -1.3893 -2.1234 0.6757 36dop H83 4967 3.011 3.631 4.768 0.0303 1.3083 0.3881 36dop H84 4968 3.117 3.720 4.660 0.9133 -1.0335 -1.1106 37dop C18 4969 4.698 0.812 3.938 -0.3376 0.4070 -0.4221 37dop H31 4970 4.628 0.777 4.015 0.4113 -0.2523 -0.0279 37dop H32 4971 4.712 0.920 3.933 -0.1788 0.3394 -1.4668 37dop H33 4972 4.800 0.777 3.950 0.7386 2.7074 -2.2788 37dop C17 4973 4.644 0.761 3.803 0.0951 0.3834 0.1616 37dop H29 4974 4.652 0.653 3.807 -0.2921 0.3932 1.2184 37dop H30 4975 4.540 0.795 3.796 0.2515 0.5747 -1.8467 37dop C16 4976 4.726 0.811 3.678 0.1986 0.0300 -0.0385 37dop H27 4977 4.731 0.920 3.682 -0.0982 0.0305 0.3341 37dop H28 4978 4.827 0.772 3.687 0.6373 1.3557 1.2985 37dop C15 4979 4.656 0.778 3.542 -0.1922 -0.4560 -0.1471 37dop H25 4980 4.661 0.671 3.524 -0.2534 -0.1480 -2.1505 37dop H26 4981 4.556 0.815 3.564 0.0045 -0.2330 0.3893 37dop C14 4982 4.712 0.854 3.418 0.1459 0.0239 -0.5082 37dop H23 4983 4.813 0.821 3.394 -0.3018 -1.3714 -0.5360 37dop H24 4984 4.647 0.823 3.336 2.7525 -0.2473 -2.6290 37dop C13 4985 4.709 1.005 3.431 -0.1256 0.0102 -0.5167 37dop H21 4986 4.609 1.043 3.453 0.3219 1.5483 -1.0496 37dop H22 4987 4.770 1.035 3.517 -2.2280 -0.7323 1.3362 37dop C12 4988 4.760 1.065 3.304 -0.8697 -0.2404 -0.0696 37dop H19 4989 4.866 1.041 3.293 -0.5910 1.2834 -0.9710 37dop H20 4990 4.705 1.023 3.220 0.0377 -0.4900 -0.5504 37dop C11 4991 4.739 1.216 3.298 -0.3519 0.5630 -0.6275 37dop H17 4992 4.632 1.241 3.294 -0.1645 1.2532 -2.2674 37dop H18 4993 4.789 1.264 3.382 -2.1033 -1.5733 1.8119 37dop C10 4994 4.805 1.284 3.182 -0.1616 -0.2754 0.6105 37dop H16 4995 4.908 1.317 3.196 -0.0873 -0.5464 0.6936 37dop C9 4996 4.744 1.293 3.064 -0.4818 -0.7001 0.5580 37dop H15 4997 4.801 1.351 2.993 -0.0181 -0.1568 1.3549 37dop C8 4998 4.604 1.249 3.024 0.8986 0.0776 -0.3386 37dop H13 4999 4.546 1.210 3.108 1.1299 0.4284 -0.0101 37dop H14 5000 4.550 1.339 2.994 -0.7594 -1.2110 -1.4493 37dop C7 5001 4.610 1.146 2.905 -0.9301 -0.7355 0.8615 37dop H11 5002 4.659 1.055 2.939 1.7004 0.0469 -0.5910 37dop H12 5003 4.506 1.123 2.880 -1.1239 -0.3994 1.3555 37dop C6 5004 4.682 1.207 2.772 0.5183 0.0556 -0.4144 37dop H9 5005 4.630 1.299 2.742 2.2998 0.2470 -3.2140 37dop H10 5006 4.781 1.243 2.801 0.3726 -0.1038 0.2966 37dop C5 5007 4.676 1.103 2.656 0.1194 0.3137 -0.8326 37dop H7 5008 4.713 1.005 2.688 2.4884 0.7952 -1.8921 37dop H8 5009 4.577 1.085 2.613 -0.0725 2.1933 -1.2544 37dop C4 5010 4.765 1.138 2.535 -0.2959 0.8799 0.7566 37dop H5 5011 4.724 1.231 2.495 -2.0332 0.6978 1.9555 37dop H6 5012 4.865 1.167 2.568 -0.1240 -0.1820 1.2184 37dop C3 5013 4.760 1.026 2.422 0.1698 0.3547 0.4783 37dop H3 5014 4.812 0.935 2.453 0.6683 0.4664 -0.0234 37dop H4 5015 4.656 0.994 2.406 0.7024 -0.7664 -0.9271 37dop C2 5016 4.802 1.087 2.289 -0.2627 0.4988 -0.6183 37dop H1 5017 4.722 1.158 2.264 -1.4009 -0.8163 -0.8700 37dop H2 5018 4.896 1.139 2.302 -0.9837 2.2999 -2.0875 37dop C1 5019 4.811 0.985 2.178 0.2995 0.1397 0.3114 37dop O1 5020 4.912 0.922 2.152 -0.4477 0.4046 -0.2232 37dop O7 5021 4.692 0.979 2.105 -0.2608 -0.0780 -0.4730 37dop C26 5022 4.695 0.918 1.971 0.6361 0.6041 -0.2622 37dop H50 5023 4.782 0.956 1.917 0.2472 2.5320 0.3971 37dop H51 5024 4.704 0.809 1.981 0.8419 0.1171 -4.2843 37dop C25 5025 4.559 0.953 1.894 0.3102 0.4441 0.3071 37dop C24 5026 4.532 1.102 1.883 0.2239 0.5276 -0.2899 37dop O4 5027 4.455 1.129 1.770 0.0162 -0.3796 0.3523 37dop P1 5028 4.503 1.140 1.621 -0.1731 -0.1644 -0.2372 37dop O2 5029 4.599 1.254 1.598 -0.2387 0.6697 -0.9480 37dop O3 5030 4.586 1.027 1.580 -0.1516 -0.2300 0.0971 37dop O5 5031 4.366 1.158 1.538 -0.5386 0.3607 0.1921 37dop C23 5032 4.298 1.288 1.550 0.1185 0.4658 -0.7466 37dop C19 5033 4.174 1.299 1.456 -0.4601 -0.2409 0.0186 37dop N1 5034 4.218 1.310 1.308 -0.1175 0.1950 0.2464 37dop C20 5035 4.093 1.323 1.224 0.3214 0.0754 -0.3942 37dop H36 5036 4.033 1.405 1.263 1.1897 0.5335 -0.0056 37dop H37 5037 4.042 1.226 1.229 1.1008 -0.3440 -0.4536 37dop H38 5038 4.116 1.332 1.118 0.1421 -2.4293 -0.7223 37dop C21 5039 4.293 1.185 1.264 -0.5858 -0.2573 0.5870 37dop H39 5040 4.328 1.186 1.161 -0.7906 2.0259 0.4749 37dop H40 5041 4.228 1.098 1.279 -0.4871 -0.3859 0.2617 37dop H41 5042 4.381 1.176 1.327 0.8190 -1.2780 -1.4130 37dop C22 5043 4.311 1.430 1.294 0.4892 -0.0304 0.7932 37dop H42 5044 4.370 1.402 1.207 -1.2627 -0.9198 -0.1878 37dop H43 5045 4.371 1.442 1.385 0.7968 -3.3855 1.1805 37dop H44 5046 4.255 1.521 1.272 0.4079 -0.4353 -0.7578 37dop H34 5047 4.113 1.209 1.464 -1.6749 0.6374 0.9886 37dop H35 5048 4.118 1.388 1.486 1.4501 1.4111 -1.0259 37dop H45 5049 4.252 1.301 1.648 0.0777 -0.1784 -0.6771 37dop H46 5050 4.372 1.369 1.551 -0.0730 0.7832 3.1407 37dop H47 5051 4.484 1.140 1.974 0.3436 1.2721 -0.5215 37dop H48 5052 4.628 1.150 1.860 0.1953 -0.2445 -2.1657 37dop H49 5053 4.569 0.899 1.800 0.4649 0.0094 0.5683 37dop O6 5054 4.432 0.902 1.954 0.2885 -0.3795 0.7597 37dop C27 5055 4.417 0.773 1.991 0.5443 0.5361 -0.0048 37dop O8 5056 4.483 0.676 1.955 0.4959 -0.2215 -0.2305 37dop C28 5057 4.296 0.764 2.083 0.3293 -0.4385 -0.0658 37dop H52 5058 4.219 0.698 2.042 -0.3808 1.1138 -1.3376 37dop H53 5059 4.236 0.855 2.079 1.6253 0.4804 0.9927 37dop C29 5060 4.316 0.726 2.235 -0.0639 0.3509 -0.0231 37dop H54 5061 4.383 0.798 2.282 -1.1044 0.1372 1.8928 37dop H55 5062 4.362 0.627 2.241 -0.7815 -0.1084 -1.6706 37dop C30 5063 4.189 0.727 2.318 0.8054 -0.4995 0.3940 37dop H56 5064 4.106 0.676 2.269 1.4446 0.1339 -1.4333 37dop H57 5065 4.162 0.833 2.323 0.4344 -0.5514 -0.3529 37dop C31 5066 4.223 0.667 2.454 -0.5381 0.0825 0.5292 37dop H58 5067 4.317 0.710 2.489 -0.0532 0.5374 -1.2501 37dop H59 5068 4.236 0.560 2.438 0.3889 0.3768 -0.8105 37dop C32 5069 4.105 0.695 2.552 -0.5867 -0.2370 -0.2872 37dop H60 5070 4.008 0.676 2.507 -0.4480 -0.3264 -0.5538 37dop H61 5071 4.103 0.803 2.569 -1.8082 -0.4091 0.7770 37dop C33 5072 4.118 0.637 2.694 0.0665 -0.5324 0.6158 37dop H62 5073 4.205 0.677 2.747 -0.7544 -0.4700 1.9555 37dop H63 5074 4.131 0.529 2.684 -0.9017 -0.6755 0.8907 37dop C34 5075 4.002 0.677 2.784 -0.2894 -0.4287 0.0823 37dop H64 5076 3.918 0.622 2.741 -1.1680 1.0684 -0.1709 37dop H65 5077 3.976 0.782 2.774 -0.7169 -0.1397 3.3702 37dop C35 5078 4.021 0.640 2.930 -0.1574 0.4198 0.7986 37dop H66 5079 4.063 0.717 2.993 1.0643 -0.2938 0.9128 37dop C36 5080 3.995 0.519 2.980 -0.3629 0.4884 0.0999 37dop H67 5081 4.016 0.509 3.086 1.1306 0.7353 -0.1442 37dop C37 5082 3.938 0.393 2.921 0.1535 -0.2850 -0.0949 37dop H68 5083 3.871 0.414 2.838 0.9695 0.5444 -0.5622 37dop H69 5084 3.882 0.345 3.002 1.0843 1.0631 1.4082 37dop C38 5085 4.056 0.302 2.875 0.0572 0.0181 -0.1483 37dop H70 5086 4.106 0.345 2.788 -1.2095 -0.7573 -1.3098 37dop H71 5087 4.020 0.200 2.863 -2.7869 0.4147 3.3150 37dop C39 5088 4.170 0.289 2.987 0.6607 -1.2695 0.2285 37dop H72 5089 4.131 0.290 3.089 0.2496 -1.5357 0.0812 37dop H73 5090 4.235 0.377 2.979 -1.5371 0.3168 -1.7031 37dop C40 5091 4.261 0.163 2.966 0.0186 -0.4821 -0.1503 37dop H74 5092 4.295 0.156 2.862 -0.0522 -0.5153 -0.1749 37dop H75 5093 4.222 0.063 2.986 0.1907 -0.4586 0.2971 37dop C41 5094 4.385 0.168 3.052 -0.2971 -0.5094 -0.1397 37dop H76 5095 4.358 0.150 3.156 -0.6888 0.1241 -0.1193 37dop H77 5096 4.434 0.266 3.053 0.2024 -0.7451 -0.8247 37dop C42 5097 4.483 0.051 3.035 0.6356 0.5248 -0.1550 37dop H78 5098 4.420 -0.037 3.019 -1.5495 1.7522 1.1265 37dop H79 5099 4.534 0.032 3.129 -0.6211 1.0115 0.6485 37dop C43 5100 4.571 0.062 2.917 0.4025 0.2135 -0.5354 37dop H80 5101 4.655 0.127 2.943 0.3836 -0.2806 0.8689 37dop H81 5102 4.519 0.107 2.832 -1.1239 1.4886 1.0065 37dop C44 5103 4.623 -0.078 2.874 -0.0207 -0.3661 0.2298 37dop H82 5104 4.691 -0.072 2.788 1.0827 -1.7331 0.9583 37dop H83 5105 4.540 -0.135 2.833 -1.5171 0.9505 1.3257 37dop H84 5106 4.667 -0.131 2.959 1.1985 -0.9834 -0.7403 38dop C18 5107 4.550 4.442 2.916 -0.0668 -0.5841 0.2885 38dop H31 5108 4.493 4.440 2.823 -0.9797 0.7293 0.7784 38dop H32 5109 4.528 4.531 2.975 1.4884 -1.5712 2.5069 38dop H33 5110 4.524 4.364 2.987 -0.5352 -1.8547 -1.2246 38dop C17 5111 4.703 4.433 2.896 0.0782 -0.5300 -0.1534 38dop H29 5112 4.740 4.460 2.995 -1.9395 -0.1740 0.5592 38dop H30 5113 4.736 4.333 2.867 0.8445 0.0894 -1.4985 38dop C16 5114 4.754 4.537 2.795 0.1094 0.1991 -0.9564 38dop H27 5115 4.736 4.495 2.696 -2.8522 -0.8712 -0.0758 38dop H28 5116 4.689 4.625 2.799 0.8264 0.7026 2.2141 38dop C15 5117 4.900 4.567 2.810 -0.4070 0.0520 0.1065 38dop H25 5118 4.924 4.608 2.909 0.6218 -0.7725 0.2190 38dop H26 5119 4.957 4.475 2.799 1.4653 0.8442 2.2893 38dop C14 5120 4.948 4.659 2.696 -0.6580 -0.5445 -0.2716 38dop H23 5121 4.936 4.605 2.602 -0.0629 -2.2984 0.6145 38dop H24 5122 4.880 4.744 2.696 -1.0376 -0.8307 -1.0560 38dop C13 5123 5.095 4.706 2.713 -0.5205 -1.0235 0.3792 38dop H21 5124 5.102 4.776 2.796 -0.9978 -1.4205 0.7615 38dop H22 5125 5.159 4.622 2.738 -0.8976 -1.1137 1.0672 38dop C12 5126 5.155 4.760 2.583 -0.3269 0.1299 0.6573 38dop H19 5127 5.144 4.686 2.503 -3.2210 1.0076 0.1153 38dop H20 5128 5.102 4.845 2.540 0.4795 -0.0956 -0.8299 38dop C11 5129 5.307 4.787 2.602 0.3068 0.0706 0.0404 38dop H17 5130 5.347 4.692 2.639 -3.7432 -1.5500 0.7604 38dop H18 5131 5.340 4.801 2.499 0.0126 -1.7557 -0.3234 38dop C10 5132 5.325 4.903 2.700 0.5784 0.0298 0.4879 38dop H16 5133 5.318 4.878 2.806 -0.2494 -0.3428 0.3551 38dop C9 5134 5.370 5.026 2.672 -0.6177 0.0031 -0.7074 38dop H15 5135 5.386 5.090 2.758 1.9417 -0.6313 -0.6197 38dop C8 5136 5.404 5.087 2.542 0.7792 0.1311 -0.6017 38dop H13 5137 5.494 5.148 2.543 -0.5503 2.2690 2.2706 38dop H14 5138 5.418 5.011 2.464 -2.0261 -2.2676 1.0066 38dop C7 5139 5.284 5.176 2.503 0.5438 0.7422 0.0660 38dop H11 5140 5.196 5.117 2.474 1.0571 0.8364 -1.8016 38dop H12 5141 5.264 5.240 2.589 0.0160 0.0420 0.4839 38dop C6 5142 5.311 5.252 2.376 -0.9232 -0.7882 0.1624 38dop H9 5143 5.375 5.338 2.397 -1.1373 -0.7489 0.6530 38dop H10 5144 5.359 5.183 2.306 -0.4885 -1.4749 1.1140 38dop C5 5145 5.180 5.309 2.315 -0.0231 -0.7367 -0.1808 38dop H7 5146 5.123 5.229 2.267 0.3872 -0.6158 -0.8755 38dop H8 5147 5.106 5.350 2.383 0.7477 -0.1292 0.3086 38dop C4 5148 5.212 5.412 2.203 0.7451 -0.2093 -0.2512 38dop H5 5149 5.294 5.380 2.139 1.1964 1.9472 -0.8117 38dop H6 5150 5.126 5.408 2.136 0.3779 -0.3920 0.2202 38dop C3 5151 5.236 5.553 2.244 -0.4411 0.1750 -0.4356 38dop H3 5152 5.138 5.581 2.285 -0.5257 1.4336 -1.4566 38dop H4 5153 5.314 5.558 2.320 -1.2970 0.1702 0.4662 38dop C2 5154 5.280 5.650 2.134 0.3049 0.3359 -0.0739 38dop H1 5155 5.375 5.618 2.092 0.2291 1.5464 -1.2301 38dop H2 5156 5.204 5.646 2.056 0.3536 -1.9515 -0.0726 38dop C1 5157 5.291 5.794 2.194 0.0932 0.0994 -0.1984 38dop O1 5158 5.380 5.813 2.275 -0.4175 -0.3212 0.2289 38dop O7 5159 5.203 5.886 2.148 0.2527 0.3185 -0.3402 38dop C26 5160 5.226 6.021 2.200 0.3977 -0.2835 0.1043 38dop H50 5161 5.180 6.023 2.299 -0.5734 0.6545 -0.3462 38dop H51 5162 5.335 6.033 2.201 0.4346 -0.4706 -0.7815 38dop C25 5163 5.159 6.126 2.105 0.4528 0.4470 0.2115 38dop C24 5164 5.254 6.161 1.989 0.3395 0.4051 -0.0231 38dop O4 5165 5.393 6.182 2.034 0.1977 -0.3986 0.1302 38dop P1 5166 5.507 6.188 1.925 -0.0978 0.5019 -0.4779 38dop O2 5167 5.627 6.102 1.953 0.3567 -0.0703 -0.2475 38dop O3 5168 5.451 6.129 1.800 0.5684 -0.2735 -0.4227 38dop O5 5169 5.542 6.341 1.926 0.4940 -0.2680 0.6369 38dop C23 5170 5.554 6.410 1.798 0.8128 0.4203 -0.4532 38dop C19 5171 5.680 6.360 1.725 -0.5846 -0.3271 -0.5060 38dop N1 5172 5.806 6.428 1.780 0.2239 -0.3700 -0.4954 38dop C20 5173 5.842 6.374 1.920 -0.3319 -0.1535 0.0754 38dop H36 5174 5.755 6.396 1.982 -1.3220 -3.6759 0.1297 38dop H37 5175 5.930 6.430 1.952 -0.6793 -0.4046 1.5672 38dop H38 5176 5.866 6.267 1.919 -2.5506 -0.7017 -2.2329 38dop C21 5177 5.807 6.579 1.784 -0.3726 0.5970 -0.1217 38dop H39 5178 5.733 6.604 1.861 1.1401 0.5844 1.4089 38dop H40 5179 5.788 6.622 1.686 1.0269 0.3726 -0.5201 38dop H41 5180 5.909 6.602 1.818 0.6533 -1.2257 -1.7996 38dop C22 5181 5.901 6.377 1.682 0.5188 0.1166 0.3099 38dop H42 5182 5.997 6.413 1.721 0.9768 -0.9542 0.2046 38dop H43 5183 5.877 6.409 1.581 -0.8342 0.9823 0.8640 38dop H44 5184 5.891 6.269 1.694 -1.6994 0.0615 -1.3821 38dop H34 5185 5.683 6.251 1.732 0.3114 -0.2084 1.4804 38dop H35 5186 5.677 6.388 1.619 1.0221 -0.5465 -0.6420 38dop H45 5187 5.466 6.382 1.740 0.1850 2.3894 -0.5264 38dop H46 5188 5.556 6.519 1.810 0.1078 0.4678 -0.7266 38dop H47 5189 5.249 6.076 1.919 0.7145 -0.1640 0.6345 38dop H48 5190 5.228 6.246 1.925 -1.4918 0.0136 0.1336 38dop H49 5191 5.062 6.084 2.075 -0.0899 1.2507 0.8045 38dop O6 5192 5.134 6.244 2.182 -0.0794 -0.2697 0.3510 38dop C27 5193 5.046 6.333 2.128 -0.5321 -0.2747 -0.5645 38dop O8 5194 4.991 6.321 2.021 -0.4930 -0.3994 -0.0855 38dop C28 5195 5.029 6.457 2.215 0.1707 -0.2725 -0.5407 38dop H52 5196 4.988 6.545 2.164 0.3619 0.5050 0.6071 38dop H53 5197 5.130 6.481 2.248 0.5665 -4.6661 2.1626 38dop C29 5198 4.964 6.430 2.352 -0.1962 0.0803 -0.6820 38dop H54 5199 5.015 6.341 2.391 -2.1384 -1.0233 -0.5697 38dop H55 5200 4.858 6.406 2.349 -0.3231 0.5138 -0.0144 38dop C30 5201 4.970 6.560 2.443 0.3030 0.4609 0.0163 38dop H56 5202 4.908 6.639 2.400 1.1439 0.2761 -1.6413 38dop H57 5203 5.073 6.593 2.457 0.2058 0.2263 1.3595 38dop C31 5204 4.908 6.529 2.582 0.2198 0.2928 0.6989 38dop H58 5205 4.965 6.441 2.614 0.4263 -0.2840 -1.1568 38dop H59 5206 4.802 6.501 2.576 0.5052 -0.4909 -1.5789 38dop C32 5207 4.926 6.642 2.678 0.0920 0.6752 -0.4882 38dop H60 5208 4.880 6.736 2.648 -0.4914 1.3030 2.1343 38dop H61 5209 5.034 6.657 2.678 0.0746 0.7801 -0.8047 38dop C33 5210 4.856 6.623 2.821 0.2522 0.5689 0.1658 38dop H62 5211 4.879 6.522 2.855 0.5085 0.5529 -0.0530 38dop H63 5212 4.749 6.631 2.801 0.4821 1.4732 -0.7612 38dop C34 5213 4.909 6.733 2.917 0.6902 -0.0870 0.7893 38dop H64 5214 4.874 6.833 2.891 -0.5350 -0.8168 -0.4818 38dop H65 5215 5.018 6.729 2.916 0.6418 -1.6196 -0.1117 38dop C35 5216 4.867 6.700 3.065 0.1631 -0.5670 0.6726 38dop H66 5217 4.766 6.736 3.078 0.4051 0.7010 -0.6309 38dop C36 5218 4.934 6.633 3.159 0.0870 -0.5605 0.2259 38dop H67 5219 4.886 6.607 3.253 -1.0498 -1.7428 -0.6455 38dop C37 5220 5.074 6.576 3.138 -0.1924 -0.2439 0.8078 38dop H68 5221 5.139 6.648 3.087 -1.6372 0.8686 0.4604 38dop H69 5222 5.079 6.490 3.071 2.1424 2.2991 -2.6493 38dop C38 5223 5.152 6.545 3.270 1.4699 -0.1140 0.2885 38dop H70 5224 5.100 6.474 3.335 1.9107 0.0460 0.8259 38dop H71 5225 5.159 6.637 3.328 -2.4767 -0.8628 2.2622 38dop C39 5226 5.293 6.485 3.240 0.5646 0.1884 -0.0680 38dop H72 5227 5.333 6.558 3.169 -3.0885 0.7968 -1.7366 38dop H73 5228 5.281 6.394 3.181 -0.2041 1.5304 -2.1209 38dop C40 5229 5.390 6.486 3.359 0.9859 0.3784 -0.8191 38dop H74 5230 5.456 6.402 3.335 3.9952 2.4137 -0.1669 38dop H75 5231 5.328 6.466 3.446 0.9427 -0.9847 -1.1414 38dop C41 5232 5.464 6.613 3.375 -0.4642 0.0277 -0.0268 38dop H76 5233 5.399 6.701 3.367 1.5516 1.4217 -2.6841 38dop H77 5234 5.537 6.623 3.295 -2.6333 1.4412 -1.9784 38dop C42 5235 5.534 6.622 3.517 0.1771 -0.1853 -0.8383 38dop H78 5236 5.569 6.528 3.559 0.3264 0.8626 1.5513 38dop H79 5237 5.465 6.658 3.594 0.1359 1.5886 -1.6499 38dop C43 5238 5.648 6.721 3.515 -0.7765 -0.3023 0.0494 38dop H80 5239 5.609 6.813 3.471 -0.2482 1.0638 2.2749 38dop H81 5240 5.732 6.694 3.451 -0.8047 -0.1605 -0.0485 38dop C44 5241 5.697 6.762 3.649 0.7675 0.3405 -0.0166 38dop H82 5242 5.763 6.683 3.686 -2.4984 -2.7294 -0.2646 38dop H83 5243 5.611 6.764 3.716 1.1022 0.9701 0.4063 38dop H84 5244 5.738 6.863 3.651 -0.8645 1.0371 2.5049 39dop C18 5245 1.430 4.846 4.189 -0.7863 -0.3414 -0.4160 39dop H31 5246 1.331 4.882 4.218 0.2972 1.8752 0.8123 39dop H32 5247 1.500 4.910 4.243 1.0170 -0.3638 -2.5768 39dop H33 5248 1.452 4.741 4.213 -0.1729 -0.2155 -0.3982 39dop C17 5249 1.460 4.853 4.042 0.4527 -0.8097 -0.1149 39dop H29 5250 1.470 4.958 4.014 -2.8400 -0.7157 -1.3552 39dop H30 5251 1.557 4.804 4.028 0.4699 -1.2708 1.4460 39dop C16 5252 1.338 4.801 3.952 -1.4010 0.7434 0.3346 39dop H27 5253 1.322 4.695 3.973 -0.6593 0.6273 0.3386 39dop H28 5254 1.244 4.849 3.979 -1.4722 0.1464 1.1648 39dop C15 5255 1.372 4.836 3.806 -0.0164 0.5019 -0.3184 39dop H25 5256 1.377 4.945 3.795 0.2112 0.4480 -0.7671 39dop H26 5257 1.461 4.783 3.774 -0.9998 -1.0686 -0.5537 39dop C14 5258 1.259 4.778 3.718 0.2344 -0.2987 0.4636 39dop H23 5259 1.260 4.669 3.710 -0.3836 -0.3192 0.6618 39dop H24 5260 1.156 4.797 3.749 -0.2527 -1.2743 -0.4742 39dop C13 5261 1.258 4.831 3.571 -0.9729 -0.4134 -0.3960 39dop H21 5262 1.183 4.771 3.518 -1.0874 0.2697 -1.0189 39dop H22 5263 1.219 4.933 3.569 0.4693 0.1752 0.3571 39dop C12 5264 1.395 4.817 3.490 0.2676 -0.1183 -0.0944 39dop H19 5265 1.468 4.889 3.527 0.9345 0.5226 -2.5049 39dop H20 5266 1.442 4.719 3.500 -2.2858 -1.4973 -0.7434 39dop C11 5267 1.361 4.861 3.341 0.3392 0.0973 0.7999 39dop H17 5268 1.451 4.873 3.280 -0.7092 -1.6294 -1.2188 39dop H18 5269 1.313 4.781 3.285 -0.1652 -0.2332 1.6841 39dop C10 5270 1.287 4.995 3.332 -0.1286 -0.8707 0.3507 39dop H16 5271 1.324 5.079 3.392 -1.9651 1.2805 -1.3404 39dop C9 5272 1.182 5.021 3.250 -0.2371 -0.5965 -0.2236 39dop H15 5273 1.139 5.121 3.243 -1.9634 -1.1764 1.2919 39dop C8 5274 1.119 4.918 3.158 0.3290 -0.5436 0.1538 39dop H13 5275 1.124 4.818 3.200 1.7273 -0.2146 0.8348 39dop H14 5276 1.010 4.931 3.158 0.2643 -0.9472 -1.0242 39dop C7 5277 1.174 4.928 3.016 0.3411 0.0336 -0.2867 39dop H11 5278 1.276 4.888 3.021 -0.1502 -1.2050 0.5108 39dop H12 5279 1.128 4.855 2.949 -0.8613 0.0451 0.4964 39dop C6 5280 1.168 5.070 2.958 0.0327 -0.1519 0.3993 39dop H9 5281 1.089 5.133 2.999 -1.1252 -1.2643 -0.0678 39dop H10 5282 1.261 5.121 2.986 0.8758 0.0756 -2.4822 39dop C5 5283 1.160 5.074 2.800 0.7262 0.4249 0.5246 39dop H7 5284 1.227 5.003 2.751 -1.6226 -1.7793 0.2782 39dop H8 5285 1.063 5.032 2.773 1.5242 -2.4052 1.6172 39dop C4 5286 1.183 5.209 2.734 -0.1873 -0.2165 -0.6244 39dop H5 5287 1.115 5.280 2.781 1.6179 0.7548 0.6294 39dop H6 5288 1.282 5.241 2.767 -0.2716 0.6175 -1.1635 39dop C3 5289 1.164 5.209 2.588 -0.1047 -0.4654 0.1559 39dop H3 5290 1.230 5.131 2.549 -0.5098 -1.0543 0.6256 39dop H4 5291 1.059 5.189 2.566 0.1341 0.8092 -2.4638 39dop C2 5292 1.200 5.340 2.519 -0.0520 0.1843 0.0039 39dop H1 5293 1.121 5.414 2.536 -1.6376 -1.7715 1.7472 39dop H2 5294 1.289 5.379 2.570 -0.5337 -0.8602 1.7192 39dop C1 5295 1.224 5.340 2.366 0.5988 0.2058 -0.2065 39dop O1 5296 1.239 5.240 2.303 -0.7930 0.1657 0.5437 39dop O7 5297 1.214 5.462 2.310 0.1069 0.7868 -0.1705 39dop C26 5298 1.201 5.482 2.170 0.9082 0.4506 -0.2908 39dop H50 5299 1.233 5.582 2.140 -0.0988 0.7625 -0.3631 39dop H51 5300 1.259 5.406 2.118 -1.4388 -1.8296 0.2205 39dop C25 5301 1.048 5.469 2.133 -0.6230 0.3874 -0.4723 39dop C24 5302 1.034 5.462 1.983 0.3425 -0.1454 -0.2165 39dop O4 5303 1.101 5.572 1.928 -0.1629 0.8759 0.4193 39dop P1 5304 1.108 5.584 1.768 -0.2195 -0.1979 -0.2345 39dop O2 5305 1.176 5.713 1.728 0.2310 0.0215 0.3275 39dop O3 5306 1.196 5.493 1.699 0.5164 0.8702 -0.1438 39dop O5 5307 0.957 5.595 1.715 -0.8268 0.4179 0.3484 39dop C23 5308 0.866 5.695 1.767 0.1234 0.9005 0.1652 39dop C19 5309 0.726 5.687 1.696 0.8820 -0.6576 -0.1211 39dop N1 5310 0.648 5.560 1.728 0.1770 -0.6397 0.0922 39dop C20 5311 0.707 5.448 1.658 0.5360 -0.4888 0.2634 39dop H36 5312 0.732 5.461 1.552 0.4254 0.5391 0.3543 39dop H37 5313 0.641 5.361 1.665 0.3026 -0.2804 0.6646 39dop H38 5314 0.802 5.431 1.710 -0.3000 -0.7255 1.7433 39dop C21 5315 0.506 5.584 1.674 0.1841 0.2925 0.5522 39dop H39 5316 0.443 5.496 1.690 0.5504 0.2310 1.7146 39dop H40 5317 0.511 5.601 1.566 1.4252 -1.2078 0.3458 39dop H41 5318 0.466 5.670 1.729 -1.1645 0.0195 0.0569 39dop C22 5319 0.636 5.533 1.877 0.3393 -0.4056 0.0502 39dop H42 5320 0.587 5.435 1.880 -1.5835 0.5171 2.1729 39dop H43 5321 0.561 5.591 1.931 -0.8171 -0.6611 -1.2330 39dop H44 5322 0.734 5.532 1.925 0.7605 -0.4847 -0.8073 39dop H34 5323 0.676 5.781 1.722 2.3308 -0.4137 2.0823 39dop H35 5324 0.730 5.700 1.588 -0.6168 0.5074 -0.0882 39dop H45 5325 0.853 5.668 1.872 -1.3481 1.1494 0.0808 39dop H46 5326 0.912 5.793 1.761 -0.5103 1.3480 2.0524 39dop H47 5327 1.073 5.369 1.939 -0.6436 0.2022 -1.9026 39dop H48 5328 0.930 5.474 1.954 0.3251 0.8371 0.2238 39dop H49 5329 1.012 5.381 2.187 1.9143 0.1826 1.0828 39dop O6 5330 0.978 5.579 2.193 -0.0476 -0.0529 -0.3016 39dop C27 5331 0.842 5.571 2.201 -0.3192 -0.1600 -0.0993 39dop O8 5332 0.771 5.488 2.147 0.1903 0.6979 -0.2947 39dop C28 5333 0.785 5.684 2.279 -0.5076 -1.3828 0.2375 39dop H52 5334 0.730 5.736 2.200 0.0371 -1.6644 -0.3337 39dop H53 5335 0.858 5.749 2.327 -0.4060 -2.6934 1.9475 39dop C29 5336 0.692 5.630 2.390 0.1576 0.0801 -0.3482 39dop H54 5337 0.609 5.568 2.355 1.1961 -3.1669 2.3562 39dop H55 5338 0.649 5.710 2.451 3.1875 0.6599 1.2804 39dop C30 5339 0.774 5.529 2.482 -0.7569 0.6738 0.3804 39dop H56 5340 0.873 5.568 2.507 0.1546 -0.7243 -0.8545 39dop H57 5341 0.786 5.434 2.430 1.3785 0.2186 1.5773 39dop C31 5342 0.692 5.476 2.598 -0.0119 -0.5591 -0.0277 39dop H58 5343 0.602 5.431 2.554 1.3846 -2.9728 -0.5780 39dop H59 5344 0.668 5.556 2.669 -3.8791 -2.2545 0.8827 39dop C32 5345 0.766 5.361 2.671 0.5953 0.7133 -0.2275 39dop H60 5346 0.853 5.394 2.727 1.8477 -2.2345 -0.2525 39dop H61 5347 0.810 5.279 2.613 0.4295 -0.7577 1.6344 39dop C33 5348 0.686 5.298 2.783 0.3242 -0.5467 -0.5338 39dop H62 5349 0.590 5.264 2.744 -1.1858 0.0222 2.4228 39dop H63 5350 0.656 5.386 2.840 -0.2972 1.1401 -3.2609 39dop C34 5351 0.760 5.184 2.857 0.4125 -0.0324 -0.7631 39dop H64 5352 0.808 5.113 2.789 -1.0588 -0.7713 -1.0948 39dop H65 5353 0.679 5.126 2.902 -0.4222 -0.0820 -2.2323 39dop C35 5354 0.854 5.234 2.961 -0.2131 0.1318 0.0049 39dop H66 5355 0.946 5.271 2.917 0.8750 -1.3618 0.9631 39dop C36 5356 0.818 5.246 3.090 -0.2038 0.0794 0.1669 39dop H67 5357 0.897 5.291 3.150 -0.1698 0.9341 -0.5045 39dop C37 5358 0.683 5.243 3.158 -0.9914 0.2913 -0.5459 39dop H68 5359 0.601 5.251 3.087 -1.8679 -5.1684 -0.5895 39dop H69 5360 0.673 5.331 3.222 1.4172 -0.9737 1.7954 39dop C38 5361 0.657 5.123 3.244 -0.0836 -0.1652 -0.2527 39dop H70 5362 0.672 5.022 3.205 0.3291 -1.4458 2.8979 39dop H71 5363 0.551 5.142 3.261 0.2000 -0.5276 2.3265 39dop C39 5364 0.716 5.134 3.381 0.1500 -0.0277 -0.7312 39dop H72 5365 0.683 5.231 3.419 -0.9580 -0.4826 -0.5033 39dop H73 5366 0.823 5.144 3.360 0.3603 0.5264 0.5139 39dop C40 5367 0.674 5.014 3.473 -0.1979 0.0715 0.0570 39dop H74 5368 0.740 4.927 3.462 0.2631 0.3836 0.3616 39dop H75 5369 0.570 4.983 3.461 -0.6142 0.8624 1.3995 39dop C41 5370 0.710 5.051 3.619 0.1496 -0.4761 0.0094 39dop H76 5371 0.653 4.993 3.691 -1.8914 0.1297 -1.0508 39dop H77 5372 0.675 5.154 3.625 -0.6100 -0.7215 -0.1292 39dop C42 5373 0.863 5.057 3.651 -0.1692 0.2494 0.1668 39dop H78 5374 0.920 5.133 3.598 2.6575 -1.3583 0.7333 39dop H79 5375 0.913 4.961 3.641 0.4004 0.4902 0.6336 39dop C43 5376 0.875 5.097 3.796 -0.3591 -0.4466 0.2689 39dop H80 5377 0.793 5.050 3.850 -1.4932 -0.1230 -1.1252 39dop H81 5378 0.858 5.205 3.802 2.6132 0.0787 0.8322 39dop C44 5379 1.018 5.058 3.854 -0.9774 -0.5620 0.2424 39dop H82 5380 1.034 4.951 3.844 0.1566 -0.2143 -2.3458 39dop H83 5381 1.001 5.097 3.955 -1.1899 -0.5245 0.1975 39dop H84 5382 1.101 5.110 3.805 -1.0240 -1.0481 -0.3626 40dop C18 5383 2.885 1.060 2.793 0.6896 -0.5777 -0.5838 40dop H31 5384 2.974 1.013 2.837 1.0583 0.2970 -0.3706 40dop H32 5385 2.919 1.161 2.770 0.0595 0.0462 1.0717 40dop H33 5386 2.878 0.997 2.704 0.4083 -0.8538 -0.3695 40dop C17 5387 2.760 1.057 2.885 0.7212 0.5313 -0.2315 40dop H29 5388 2.727 0.953 2.895 1.4110 0.5057 2.3741 40dop H30 5389 2.782 1.083 2.988 -1.5688 0.2962 0.3635 40dop C16 5390 2.639 1.137 2.828 -0.2745 -0.2965 -0.0858 40dop H27 5391 2.654 1.245 2.833 -2.1442 -0.0358 0.9021 40dop H28 5392 2.630 1.121 2.720 -0.7514 -0.2773 -0.0557 40dop C15 5393 2.497 1.109 2.891 -0.1496 0.5287 -0.3521 40dop H25 5394 2.458 1.009 2.871 1.0134 -0.1629 0.7219 40dop H26 5395 2.501 1.124 2.999 -2.1634 -1.1542 0.0325 40dop C14 5396 2.402 1.210 2.822 -0.0484 0.4416 -0.4163 40dop H23 5397 2.439 1.308 2.849 0.4554 0.7780 -2.2093 40dop H24 5398 2.400 1.212 2.712 -1.5132 0.7104 -0.4118 40dop C13 5399 2.247 1.196 2.858 0.3018 -0.0923 0.0309 40dop H21 5400 2.212 1.098 2.825 -0.7226 0.3393 -0.1941 40dop H22 5401 2.236 1.198 2.966 1.0979 -0.2574 0.1291 40dop C12 5402 2.167 1.308 2.794 0.6622 0.0977 0.6418 40dop H19 5403 2.205 1.410 2.809 0.6582 0.2219 -0.1606 40dop H20 5404 2.170 1.309 2.685 -0.8508 -1.1546 0.5578 40dop C11 5405 2.018 1.315 2.843 -1.0349 0.5596 -0.3283 40dop H17 5406 1.965 1.222 2.821 -0.9895 0.5605 -0.4417 40dop H18 5407 2.029 1.333 2.950 0.0916 -1.0356 -0.1326 40dop C10 5408 1.944 1.438 2.790 0.7651 -0.0291 0.0731 40dop H16 5409 1.950 1.531 2.846 3.1634 0.3051 -0.6289 40dop C9 5410 1.888 1.443 2.670 -0.2817 0.7725 0.3237 40dop H15 5411 1.840 1.538 2.645 -2.0697 0.1650 1.2503 40dop C8 5412 1.855 1.322 2.572 -0.0765 -0.1764 0.1123 40dop H13 5413 1.896 1.230 2.615 0.7222 -0.0473 -0.3642 40dop H14 5414 1.747 1.304 2.579 -0.1649 0.4263 0.2943 40dop C7 5415 1.900 1.339 2.418 0.2052 0.1621 -0.1725 40dop H11 5416 1.834 1.283 2.351 1.6304 -2.2445 0.3279 40dop H12 5417 1.890 1.443 2.384 1.9678 1.2277 2.2967 40dop C6 5418 2.045 1.284 2.413 0.1516 -0.1068 0.7448 40dop H9 5419 2.110 1.320 2.493 -0.1237 -1.2766 1.5146 40dop H10 5420 2.044 1.178 2.436 0.5738 -0.2735 0.0310 40dop C5 5421 2.113 1.292 2.269 0.1355 -0.2870 -0.6802 40dop H7 5422 2.178 1.206 2.249 0.6109 0.5444 -2.9396 40dop H8 5423 2.027 1.296 2.203 -1.9861 0.5420 1.9523 40dop C4 5424 2.187 1.426 2.260 -0.0550 0.3310 0.9367 40dop H5 5425 2.127 1.512 2.291 -0.0975 -0.1814 2.3708 40dop H6 5426 2.272 1.437 2.328 2.1183 0.9964 -1.7070 40dop C3 5427 2.228 1.454 2.116 -0.1107 -0.7708 0.2385 40dop H3 5428 2.294 1.376 2.079 0.3344 0.1479 -0.9758 40dop H4 5429 2.137 1.451 2.055 -0.2246 2.8407 0.0101 40dop C2 5430 2.299 1.593 2.096 -0.0900 0.1520 0.2208 40dop H1 5431 2.228 1.672 2.119 -0.5184 -0.4660 1.0765 40dop H2 5432 2.382 1.596 2.167 -2.5456 1.6849 3.2432 40dop C1 5433 2.344 1.609 1.950 -0.6466 -0.1222 -0.3280 40dop O1 5434 2.286 1.672 1.862 -0.4295 -0.0183 0.1742 40dop O7 5435 2.456 1.542 1.926 0.2460 -0.0952 0.6278 40dop C26 5436 2.504 1.525 1.783 -0.3195 0.6873 -0.4345 40dop H50 5437 2.432 1.463 1.728 1.1371 -1.8083 0.3167 40dop H51 5438 2.517 1.626 1.742 -1.8152 1.2724 0.4506 40dop C25 5439 2.632 1.439 1.775 0.3861 0.5024 -0.5711 40dop C24 5440 2.607 1.292 1.821 -0.2718 0.4325 -0.1995 40dop O4 5441 2.722 1.208 1.807 -0.0263 0.0816 0.4503 40dop P1 5442 2.759 1.138 1.667 0.1320 0.0575 0.0082 40dop O2 5443 2.864 1.044 1.687 -0.2877 0.6869 -0.0747 40dop O3 5444 2.648 1.045 1.619 -0.3211 0.0917 -0.5559 40dop O5 5445 2.783 1.257 1.566 0.8425 -0.0620 -0.3425 40dop C23 5446 2.851 1.226 1.442 -0.2760 -0.2996 -1.1823 40dop C19 5447 2.907 1.355 1.387 -0.1166 -0.4756 -0.7249 40dop N1 5448 3.016 1.416 1.465 -0.2569 -0.1528 -0.1975 40dop C20 5449 3.057 1.541 1.393 -0.6182 0.2055 -0.9342 40dop H36 5450 3.121 1.514 1.308 0.9755 -0.6816 0.4902 40dop H37 5451 3.120 1.598 1.460 -0.5162 1.1811 -1.8373 40dop H38 5452 2.967 1.596 1.366 -1.7487 -0.5316 1.1161 40dop C21 5453 3.137 1.321 1.482 -0.6802 -0.2179 -0.5001 40dop H39 5454 3.114 1.216 1.500 2.2492 -0.8340 0.1007 40dop H40 5455 3.201 1.365 1.559 -0.3372 1.2975 -1.6058 40dop H41 5456 3.197 1.337 1.393 2.6188 -0.7431 1.4643 40dop C22 5457 2.982 1.466 1.607 0.1358 -0.5069 0.3066 40dop H42 5458 2.998 1.377 1.668 -1.3052 -1.3747 -0.5294 40dop H43 5459 2.882 1.509 1.605 -0.2011 -1.2923 -0.5147 40dop H44 5460 3.044 1.552 1.632 -0.1162 0.0541 -0.9187 40dop H34 5461 2.948 1.345 1.286 0.5015 1.6805 -0.7370 40dop H35 5462 2.824 1.424 1.370 -1.9425 -2.2809 0.4024 40dop H45 5463 2.925 1.147 1.445 0.0086 -0.0225 -0.8045 40dop H46 5464 2.771 1.187 1.379 1.4644 0.5926 -4.1202 40dop H47 5465 2.581 1.297 1.928 0.1485 3.0077 -0.1654 40dop H48 5466 2.521 1.250 1.768 -0.1122 -0.2615 0.0772 40dop H49 5467 2.665 1.444 1.671 -0.6154 -1.3034 -1.0269 40dop O6 5468 2.744 1.501 1.856 -0.2912 0.0508 -0.0350 40dop C27 5469 2.802 1.619 1.825 0.3831 0.7140 -0.2151 40dop O8 5470 2.774 1.679 1.719 -0.5184 0.0960 0.3521 40dop C28 5471 2.890 1.673 1.932 -0.1179 -0.3868 -0.2489 40dop H52 5472 2.947 1.761 1.901 1.4517 -1.0923 0.5132 40dop H53 5473 2.966 1.601 1.962 -0.4605 -0.5279 0.3002 40dop C29 5474 2.804 1.703 2.050 -0.0814 0.4414 -0.2594 40dop H54 5475 2.868 1.747 2.127 0.5217 0.1490 -0.5850 40dop H55 5476 2.740 1.621 2.086 -1.0396 0.7837 -1.1573 40dop C30 5477 2.705 1.824 2.011 -0.6633 -1.2026 -0.3002 40dop H56 5478 2.636 1.776 1.941 2.3633 -3.6740 -1.8170 40dop H57 5479 2.757 1.903 1.955 -0.0343 -1.0060 0.5529 40dop C31 5480 2.631 1.887 2.125 0.3071 0.0672 -0.5209 40dop H58 5481 2.695 1.902 2.212 -0.9691 -1.8682 0.8111 40dop H59 5482 2.557 1.820 2.168 3.3836 -3.0835 0.3263 40dop C32 5483 2.563 2.020 2.094 0.4957 -0.6150 0.9940 40dop H60 5484 2.483 2.000 2.022 0.8110 -1.6185 0.9080 40dop H61 5485 2.631 2.083 2.038 -2.2674 0.4014 -1.5147 40dop C33 5486 2.509 2.099 2.221 -0.3504 0.1160 -0.0099 40dop H62 5487 2.493 2.203 2.191 -2.6070 -0.8867 -2.6742 40dop H63 5488 2.596 2.097 2.287 0.3001 -1.4051 -0.8668 40dop C34 5489 2.391 2.050 2.300 -0.0733 0.1466 -0.1462 40dop H64 5490 2.297 2.049 2.245 0.4548 -0.1721 -1.0500 40dop H65 5491 2.367 2.124 2.378 -0.2245 1.9655 -1.8384 40dop C35 5492 2.419 1.918 2.364 -0.3613 0.2971 0.6952 40dop H66 5493 2.363 1.835 2.323 0.7945 0.7930 -2.0764 40dop C36 5494 2.509 1.885 2.458 0.5659 -0.3291 -0.1118 40dop H67 5495 2.518 1.778 2.473 2.1918 -0.3384 -0.9447 40dop C37 5496 2.609 1.965 2.543 0.6194 -0.1888 -0.1490 40dop H68 5497 2.630 2.054 2.483 0.8359 -1.1451 -1.5310 40dop H69 5498 2.707 1.918 2.534 -0.3669 -2.0097 -2.5196 40dop C38 5499 2.578 1.999 2.689 -0.3885 0.3151 -0.1915 40dop H70 5500 2.651 2.072 2.725 -1.5982 1.1549 0.6741 40dop H71 5501 2.585 1.912 2.755 -1.9269 1.6360 1.8843 40dop C39 5502 2.436 2.071 2.709 -0.7921 -0.0006 -0.4406 40dop H72 5503 2.356 2.000 2.689 1.9859 -3.4948 -0.2143 40dop H73 5504 2.424 2.153 2.638 -2.2020 0.9377 0.8175 40dop C40 5505 2.433 2.119 2.854 -0.6601 -0.2228 -0.5201 40dop H74 5506 2.512 2.193 2.865 -0.6173 -0.4693 0.9972 40dop H75 5507 2.445 2.035 2.923 -0.7416 0.8882 0.8906 40dop C41 5508 2.303 2.181 2.897 0.0157 0.4890 0.0689 40dop H76 5509 2.219 2.113 2.882 -0.0628 -0.4725 3.7878 40dop H77 5510 2.276 2.274 2.847 -1.3245 0.0336 -0.0976 40dop C42 5511 2.305 2.226 3.039 -0.1615 0.4243 -0.2154 40dop H78 5512 2.211 2.280 3.055 0.4885 1.9537 -1.4066 40dop H79 5513 2.390 2.292 3.058 -0.3827 0.2745 1.4043 40dop C43 5514 2.311 2.111 3.141 -0.5798 0.6826 -0.5397 40dop H80 5515 2.405 2.054 3.140 -2.0766 -2.0411 1.3891 40dop H81 5516 2.235 2.037 3.116 0.9587 -0.1897 -3.0769 40dop C44 5517 2.299 2.163 3.287 -0.0938 0.2114 -0.5431 40dop H82 5518 2.359 2.096 3.349 0.8526 -1.6441 -3.2780 40dop H83 5519 2.194 2.164 3.317 -0.1509 0.9652 -0.7529 40dop H84 5520 2.344 2.262 3.298 -0.6337 0.2234 2.5188 41dop C18 5521 2.282 1.685 3.056 0.1030 0.0877 -0.3861 41dop H31 5522 2.226 1.743 2.982 -1.3345 -0.4157 0.2497 41dop H32 5523 2.258 1.729 3.153 0.3499 0.1051 -0.3297 41dop H33 5524 2.248 1.582 3.064 -1.8167 0.6634 -0.5404 41dop C17 5525 2.431 1.705 3.046 -0.0631 -0.5437 0.2737 41dop H29 5526 2.450 1.809 3.019 2.0695 -1.4074 -1.9535 41dop H30 5527 2.490 1.690 3.137 0.7255 -1.1432 -0.3178 41dop C16 5528 2.496 1.612 2.944 -0.6949 0.1981 -0.7149 41dop H27 5529 2.603 1.637 2.936 -0.4169 -0.7695 -0.1395 41dop H28 5530 2.498 1.506 2.971 -0.3983 0.6498 1.1595 41dop C15 5531 2.451 1.618 2.795 0.4843 -0.8898 -0.6081 41dop H25 5532 2.357 1.567 2.774 0.7293 -2.2465 1.3721 41dop H26 5533 2.441 1.722 2.763 -1.0535 -0.2065 1.8493 41dop C14 5534 2.559 1.555 2.702 0.1838 0.6739 -0.3891 41dop H23 5535 2.644 1.621 2.686 0.0666 0.3420 -2.6884 41dop H24 5536 2.597 1.464 2.749 0.2643 0.7809 -0.2487 41dop C13 5537 2.485 1.517 2.573 0.7530 -0.4306 -0.4992 41dop H21 5538 2.413 1.437 2.590 -0.3473 0.0914 -2.4307 41dop H22 5539 2.436 1.607 2.534 0.7198 0.6009 1.7675 41dop C12 5540 2.584 1.471 2.459 0.3231 -0.9210 -0.1967 41dop H19 5541 2.528 1.468 2.365 0.2153 -0.6695 -0.1456 41dop H20 5542 2.655 1.553 2.450 1.4434 -2.0944 -2.8307 41dop C11 5543 2.675 1.344 2.479 -0.4758 0.2755 0.1551 41dop H17 5544 2.733 1.359 2.570 0.2615 -1.0749 -0.0681 41dop H18 5545 2.606 1.260 2.490 -1.7800 1.0750 -1.3262 41dop C10 5546 2.760 1.318 2.351 0.2886 0.2871 -0.2674 41dop H16 5547 2.822 1.230 2.366 -0.2848 -0.2860 -1.1452 41dop C9 5548 2.750 1.374 2.234 -0.5689 0.2432 0.2731 41dop H15 5549 2.689 1.464 2.225 0.8390 1.5923 3.1639 41dop C8 5550 2.842 1.335 2.114 0.3196 0.5106 0.1434 41dop H13 5551 2.780 1.284 2.040 -1.0048 0.2482 1.3899 41dop H14 5552 2.876 1.430 2.072 -1.8089 1.3453 0.1857 41dop C7 5553 2.960 1.248 2.153 -1.2014 0.1528 0.1993 41dop H11 5554 3.021 1.306 2.222 -0.2651 0.5495 -0.9270 41dop H12 5555 2.918 1.159 2.199 0.7718 -2.3371 -2.4676 41dop C6 5556 3.043 1.220 2.024 0.3949 -0.6525 0.3655 41dop H9 5557 2.976 1.168 1.954 -0.9395 -0.4723 1.4523 41dop H10 5558 3.083 1.311 1.979 1.4957 -0.6648 1.2804 41dop C5 5559 3.159 1.129 2.063 -0.3631 0.5248 -0.2964 41dop H7 5560 3.235 1.188 2.114 0.5146 0.3135 -1.3443 41dop H8 5561 3.117 1.052 2.129 -2.1769 0.2906 -1.6476 41dop C4 5562 3.225 1.056 1.948 0.3763 -0.5397 -0.0545 41dop H5 5563 3.282 0.972 1.989 -0.1104 -1.3749 -1.0476 41dop H6 5564 3.147 1.016 1.883 -0.6075 1.5471 -0.2293 41dop C3 5565 3.328 1.150 1.865 0.7600 -0.1305 -0.0454 41dop H3 5566 3.263 1.230 1.827 1.0017 1.0987 2.0082 41dop H4 5567 3.391 1.195 1.942 0.2028 -3.4422 2.5641 41dop C2 5568 3.389 1.055 1.758 0.3002 0.8496 0.7607 41dop H1 5569 3.431 0.971 1.812 -1.0866 -0.8489 -0.6486 41dop H2 5570 3.310 1.011 1.696 -0.1930 0.9126 1.3406 41dop C1 5571 3.474 1.124 1.658 -0.5801 -0.5190 -0.1547 41dop O1 5572 3.433 1.155 1.551 -0.6419 -0.4172 -0.1852 41dop O7 5573 3.603 1.144 1.697 0.4888 0.0745 0.0675 41dop C26 5574 3.686 1.240 1.635 0.8624 0.4922 0.3960 41dop H50 5575 3.787 1.221 1.672 1.7533 -3.7310 -3.2889 41dop H51 5576 3.687 1.212 1.530 1.6174 1.0800 0.2356 41dop C25 5577 3.630 1.378 1.659 -0.3370 0.3567 -0.7904 41dop C24 5578 3.687 1.494 1.569 0.4452 0.0628 0.1696 41dop O4 5579 3.829 1.508 1.581 -0.4525 0.0098 0.0201 41dop P1 5580 3.902 1.593 1.472 0.0658 0.0839 -0.7929 41dop O2 5581 4.049 1.591 1.483 -0.4494 -0.4769 0.0120 41dop O3 5582 3.865 1.550 1.336 0.1508 -0.1081 -0.0972 41dop O5 5583 3.822 1.731 1.495 0.1061 0.1277 -0.2381 41dop C23 5584 3.881 1.855 1.474 0.2443 0.6478 0.9113 41dop C19 5585 3.789 1.972 1.499 0.2613 -0.0811 0.3275 41dop N1 5586 3.688 1.991 1.383 -0.3433 -0.4844 0.0445 41dop C20 5587 3.614 1.860 1.355 0.0434 -0.2856 0.6366 41dop H36 5588 3.678 1.778 1.322 0.9741 -0.1770 2.0789 41dop H37 5589 3.553 1.873 1.265 2.4132 -0.8911 -1.1567 41dop H38 5590 3.560 1.822 1.442 1.7202 -2.4999 0.8059 41dop C21 5591 3.758 2.031 1.259 -0.2937 0.4543 0.3234 41dop H39 5592 3.813 1.941 1.233 -0.3606 0.3541 0.5361 41dop H40 5593 3.813 2.125 1.265 -2.0345 1.4852 0.7505 41dop H41 5594 3.686 2.052 1.179 -1.6009 -3.2549 0.3277 41dop C22 5595 3.577 2.092 1.413 -0.4609 -0.4489 0.7066 41dop H42 5596 3.521 2.118 1.323 1.7458 1.9987 -0.0913 41dop H43 5597 3.628 2.184 1.443 1.2802 -1.6652 1.6304 41dop H44 5598 3.519 2.032 1.483 1.0740 -3.3114 -0.3318 41dop H34 5599 3.717 1.944 1.576 -0.0702 1.9639 0.8216 41dop H35 5600 3.837 2.066 1.525 -1.8531 2.2373 -3.2389 41dop H45 5601 3.968 1.865 1.538 2.6543 -0.0686 -2.0209 41dop H46 5602 3.913 1.862 1.370 -0.9483 1.6853 0.5945 41dop H47 5603 3.659 1.477 1.465 1.6643 -0.4272 -0.0895 41dop H48 5604 3.653 1.592 1.606 1.8780 0.6346 0.0446 41dop H49 5605 3.523 1.394 1.650 -0.0126 2.4611 -1.5551 41dop O6 5606 3.664 1.412 1.800 -0.1253 -0.0719 -0.2753 41dop C27 5607 3.604 1.515 1.861 -0.2609 0.0170 -1.0305 41dop O8 5608 3.513 1.580 1.811 -0.7782 0.2547 -0.1752 41dop C28 5609 3.665 1.554 1.995 -0.5053 0.0967 -0.5080 41dop H52 5610 3.749 1.617 1.966 -3.0770 2.5116 -3.3634 41dop H53 5611 3.697 1.462 2.044 -0.6975 -0.0615 -0.6803 41dop C29 5612 3.573 1.644 2.086 0.2109 -0.1141 0.4454 41dop H54 5613 3.546 1.737 2.035 -0.3338 0.4030 1.6417 41dop H55 5614 3.627 1.685 2.172 3.1137 1.3834 -1.8830 41dop C30 5615 3.443 1.565 2.117 -0.1123 0.0401 0.1187 41dop H56 5616 3.475 1.472 2.162 2.4576 1.5059 1.5361 41dop H57 5617 3.386 1.557 2.024 -1.6890 2.1885 0.8126 41dop C31 5618 3.349 1.641 2.216 0.3017 -0.3072 1.0682 41dop H58 5619 3.332 1.734 2.163 0.0689 -1.4555 -0.9967 41dop H59 5620 3.397 1.656 2.313 -0.1791 -2.4303 1.6965 41dop C32 5621 3.204 1.589 2.238 -0.5763 0.5378 0.2172 41dop H60 5622 3.217 1.494 2.291 -1.0452 -0.0534 -0.7153 41dop H61 5623 3.150 1.584 2.144 1.2013 -1.4435 -0.7801 41dop C33 5624 3.128 1.693 2.324 -0.8937 -0.1609 0.5429 41dop H62 5625 3.121 1.792 2.278 0.9663 0.3158 1.1953 41dop H63 5626 3.195 1.702 2.409 -0.0731 -0.5891 -0.0496 41dop C34 5627 2.994 1.644 2.369 -0.1434 0.0030 0.6783 41dop H64 5628 3.001 1.560 2.439 0.7555 0.6925 1.4533 41dop H65 5629 2.939 1.609 2.282 -1.9995 0.6285 1.5534 41dop C35 5630 2.935 1.759 2.446 0.0194 0.2647 -0.0083 41dop H66 5631 2.859 1.815 2.390 -0.9547 -0.4987 0.5220 41dop C36 5632 2.959 1.784 2.574 -0.5493 -0.6482 0.6279 41dop H67 5633 2.902 1.863 2.623 0.4892 0.2491 0.4231 41dop C37 5634 3.062 1.730 2.666 0.0930 0.4733 -0.4866 41dop H68 5635 3.077 1.800 2.748 -0.1051 -1.3843 1.2102 41dop H69 5636 3.158 1.731 2.613 -0.9526 1.0165 -2.4958 41dop C38 5637 3.033 1.592 2.725 -0.6803 0.2502 -0.2949 41dop H70 5638 3.089 1.519 2.666 0.3463 1.7256 -1.2125 41dop H71 5639 2.926 1.574 2.715 -0.8013 0.9340 -0.2669 41dop C39 5640 3.077 1.571 2.872 0.3374 -0.9724 0.1571 41dop H72 5641 3.004 1.618 2.938 -0.1770 -0.2316 -0.9143 41dop H73 5642 3.175 1.617 2.885 -0.9279 2.2953 -0.8390 41dop C40 5643 3.079 1.427 2.904 -0.4228 0.2685 0.0646 41dop H74 5644 3.166 1.383 2.856 1.7868 2.2233 2.0369 41dop H75 5645 2.994 1.374 2.859 -1.5311 2.1564 -0.1720 41dop C41 5646 3.089 1.398 3.056 0.4423 -0.1540 -0.4509 41dop H76 5647 3.011 1.450 3.112 0.5978 -0.8107 0.4015 41dop H77 5648 3.188 1.425 3.093 -0.2825 2.6646 -0.3632 41dop C42 5649 3.070 1.249 3.087 -0.2092 -0.1602 0.4922 41dop H78 5650 3.135 1.190 3.022 -3.2768 -1.7084 -1.4212 41dop H79 5651 2.979 1.211 3.041 0.7019 0.4072 -1.9071 41dop C43 5652 3.075 1.207 3.230 -0.9931 -0.7663 0.0131 41dop H80 5653 2.999 1.270 3.277 -0.7294 -0.8709 0.5875 41dop H81 5654 3.178 1.224 3.265 -0.9553 0.0457 -0.4753 41dop C44 5655 3.036 1.058 3.232 -0.0354 -0.0701 -0.3536 41dop H82 5656 3.052 0.995 3.144 -0.0932 -2.6209 1.3621 41dop H83 5657 2.929 1.053 3.251 0.5081 -1.7041 2.8704 41dop H84 5658 3.088 1.009 3.314 -1.5800 -0.2304 0.5616 42dop C18 5659 3.460 1.762 2.791 1.4565 0.0960 -0.3637 42dop H31 5660 3.394 1.847 2.812 -0.2633 -1.1263 -0.5776 42dop H32 5661 3.483 1.707 2.882 -1.0413 -0.5680 -0.0615 42dop H33 5662 3.400 1.688 2.739 -0.1698 0.0055 1.4912 42dop C17 5663 3.573 1.794 2.704 -0.4157 0.1716 0.4555 42dop H29 5664 3.625 1.880 2.747 0.6131 0.5599 -1.4652 42dop H30 5665 3.647 1.713 2.699 0.7416 1.2359 0.0685 42dop C16 5666 3.537 1.827 2.560 -0.2731 0.0350 -0.2109 42dop H27 5667 3.529 1.732 2.506 1.9764 0.5046 -1.4670 42dop H28 5668 3.437 1.871 2.564 1.0667 3.4258 -0.9941 42dop C15 5669 3.642 1.911 2.484 1.0842 0.1481 -0.3053 42dop H25 5670 3.685 1.996 2.538 0.6263 -0.3297 0.8456 42dop H26 5671 3.732 1.852 2.464 0.9937 -0.0746 -0.0474 42dop C14 5672 3.575 1.955 2.353 -0.0019 1.0325 -0.8638 42dop H23 5673 3.559 1.862 2.298 1.0654 0.0666 0.4003 42dop H24 5674 3.477 2.002 2.362 -0.1597 0.3252 1.7148 42dop C13 5675 3.667 2.048 2.272 -0.2835 -0.1279 -0.2382 42dop H21 5676 3.671 2.147 2.317 0.2930 0.4489 -1.5110 42dop H22 5677 3.769 2.009 2.280 -1.0195 -2.0323 0.4752 42dop C12 5678 3.601 2.057 2.126 -0.1942 -0.1140 -0.0727 42dop H19 5679 3.597 1.959 2.079 -1.1435 0.0716 -0.4106 42dop H20 5680 3.503 2.105 2.133 0.3748 0.8527 1.9788 42dop C11 5681 3.706 2.144 2.046 -0.3583 -0.5243 0.3371 42dop H17 5682 3.722 2.247 2.077 3.5932 -0.9393 0.1894 42dop H18 5683 3.797 2.084 2.056 -1.5644 -2.5434 -0.1946 42dop C10 5684 3.680 2.148 1.898 0.3750 0.0893 -0.3770 42dop H16 5685 3.578 2.172 1.871 -0.3022 -0.4561 1.5045 42dop C9 5686 3.772 2.115 1.808 0.4389 0.2872 -0.0347 42dop H15 5687 3.743 2.138 1.706 2.7771 -0.5331 -0.9311 42dop C8 5688 3.910 2.063 1.826 -0.6870 -0.2558 -0.2893 42dop H13 5689 3.955 2.080 1.728 -0.6825 0.0895 -0.2328 42dop H14 5690 3.963 2.119 1.904 1.0158 2.1061 -2.9615 42dop C7 5691 3.903 1.910 1.853 0.3340 0.1554 0.2186 42dop H11 5692 3.847 1.892 1.946 -1.5080 0.8552 -0.6875 42dop H12 5693 3.840 1.872 1.773 -1.5324 0.3511 1.5088 42dop C6 5694 4.050 1.849 1.841 0.3288 -0.2561 -0.0270 42dop H9 5695 4.077 1.851 1.735 -0.5920 1.5560 -0.2808 42dop H10 5696 4.128 1.913 1.882 0.7248 -0.6019 -0.2283 42dop C5 5697 4.057 1.708 1.906 -0.2050 -0.5562 -0.2196 42dop H7 5698 4.075 1.709 2.014 -0.0980 2.4971 -0.1646 42dop H8 5699 3.964 1.654 1.888 0.0461 -0.9203 -0.4216 42dop C4 5700 4.172 1.615 1.861 -0.5603 -0.5643 0.3825 42dop H5 5701 4.177 1.615 1.752 -0.5410 -0.4731 0.3789 42dop H6 5702 4.268 1.663 1.884 -0.1190 -1.1027 -0.2924 42dop C3 5703 4.161 1.470 1.909 0.6499 0.2258 -0.4134 42dop H3 5704 4.247 1.421 1.862 0.4454 -2.5685 1.8515 42dop H4 5705 4.175 1.467 2.017 -2.4731 2.6742 0.1876 42dop C2 5706 4.023 1.399 1.864 -0.1390 0.0850 -0.9962 42dop H1 5707 3.933 1.441 1.908 -0.5941 -2.9773 1.3987 42dop H2 5708 4.015 1.402 1.755 -2.6588 -1.4871 -0.9581 42dop C1 5709 4.025 1.252 1.901 -0.4480 0.1230 0.3768 42dop O1 5710 3.971 1.200 2.001 -0.9313 -0.2896 0.0850 42dop O7 5711 4.114 1.196 1.816 0.7410 0.3147 0.5260 42dop C26 5712 4.140 1.054 1.812 -0.5856 0.3093 0.1532 42dop H50 5713 4.227 1.028 1.751 -0.6018 -1.1473 0.7166 42dop H51 5714 4.152 1.005 1.909 1.0185 0.6751 0.1761 42dop C25 5715 4.026 0.974 1.747 -0.2801 0.4361 -0.1169 42dop C24 5716 4.013 1.009 1.599 -0.2632 -0.9553 0.1145 42dop O4 5717 3.939 0.923 1.522 0.2968 0.0095 0.0136 42dop P1 5718 3.903 0.964 1.373 -0.0786 0.0353 -0.2623 42dop O2 5719 3.905 1.106 1.342 -0.7731 -0.0422 -0.0327 42dop O3 5720 4.006 0.914 1.283 -0.2384 0.0076 0.0826 42dop O5 5721 3.763 0.894 1.331 0.9192 -0.1100 -0.8806 42dop C23 5722 3.635 0.956 1.374 -0.7354 -0.5777 0.4100 42dop C19 5723 3.511 0.867 1.332 -0.0188 -0.7699 -1.0715 42dop N1 5724 3.472 0.885 1.195 0.3139 0.1262 -0.5220 42dop C20 5725 3.588 0.852 1.102 -0.1754 0.4974 0.1827 42dop H36 5726 3.609 0.745 1.111 -0.8287 0.4244 1.0242 42dop H37 5727 3.677 0.912 1.123 1.4385 -1.5963 -0.2770 42dop H38 5728 3.555 0.868 1.000 -0.4090 -1.6795 -0.1333 42dop C21 5729 3.427 1.028 1.165 -0.6227 0.3691 0.2415 42dop H39 5730 3.514 1.093 1.162 0.0824 -0.6022 -1.4865 42dop H40 5731 3.345 1.062 1.230 -0.6163 -0.3803 0.6558 42dop H41 5732 3.387 1.030 1.064 -2.3206 -0.0203 0.8599 42dop C22 5733 3.361 0.790 1.164 0.0192 -0.0381 0.2941 42dop H42 5734 3.267 0.807 1.215 -0.3628 -0.9259 -0.0961 42dop H43 5735 3.387 0.687 1.190 -1.5393 -0.6087 -0.2877 42dop H44 5736 3.344 0.792 1.056 -1.1153 -1.7416 0.4001 42dop H34 5737 3.521 0.761 1.354 -1.6651 -0.4768 1.6431 42dop H35 5738 3.421 0.887 1.391 0.0387 -2.5046 -0.3527 42dop H45 5739 3.633 1.054 1.326 1.7173 0.1136 1.5853 42dop H46 5740 3.625 0.968 1.482 0.7852 -1.2977 0.6503 42dop H47 5741 3.963 1.106 1.595 1.9504 0.2822 0.6749 42dop H48 5742 4.110 1.018 1.549 -1.0431 -0.8669 -1.4461 42dop H49 5743 4.042 0.866 1.761 -1.0142 0.3733 0.2593 42dop O6 5744 3.897 0.998 1.816 0.7352 0.2938 0.9216 42dop C27 5745 3.870 0.939 1.925 -0.2439 -0.3302 -0.8943 42dop O8 5746 3.937 0.848 1.977 -0.0198 -0.4407 -0.0607 42dop C28 5747 3.738 0.978 1.990 -0.4232 -0.3001 -0.2273 42dop H52 5748 3.661 0.916 1.944 -1.3015 0.0364 0.7565 42dop H53 5749 3.718 1.081 1.959 0.0788 -0.4205 -0.9792 42dop C29 5750 3.739 0.971 2.148 0.3407 0.6347 0.7230 42dop H54 5751 3.658 1.040 2.175 0.5761 1.0497 0.3716 42dop H55 5752 3.834 0.997 2.196 3.1765 0.0727 -3.9252 42dop C30 5753 3.686 0.835 2.210 -0.9439 -0.3861 0.1452 42dop H56 5754 3.742 0.750 2.170 0.7964 1.1601 -0.8986 42dop H57 5755 3.583 0.814 2.179 -0.0014 -1.3618 -2.6355 42dop C31 5756 3.687 0.842 2.361 0.0968 -0.0429 -0.2481 42dop H58 5757 3.620 0.921 2.394 0.0974 0.5469 -1.5975 42dop H59 5758 3.791 0.865 2.385 0.6286 -1.4493 -1.0711 42dop C32 5759 3.666 0.709 2.431 0.0544 0.2345 0.0188 42dop H60 5760 3.720 0.709 2.526 -0.5682 -1.9135 0.4165 42dop H61 5761 3.711 0.628 2.374 -0.8730 0.0727 -0.5094 42dop C33 5762 3.516 0.672 2.462 1.0604 -0.7727 -0.1577 42dop H62 5763 3.460 0.689 2.370 0.0634 0.6641 0.6520 42dop H63 5764 3.468 0.734 2.538 -1.1480 -1.7815 -0.6472 42dop C34 5765 3.509 0.523 2.501 -0.3594 -0.0948 0.7148 42dop H64 5766 3.590 0.493 2.568 -0.6189 -0.9279 0.6704 42dop H65 5767 3.521 0.467 2.408 0.9631 -0.4642 1.0846 42dop C35 5768 3.378 0.480 2.563 0.5304 1.0329 -0.4067 42dop H66 5769 3.310 0.433 2.493 2.2974 0.7938 -2.0339 42dop C36 5770 3.353 0.459 2.692 -0.3864 -0.1670 -0.3124 42dop H67 5771 3.263 0.413 2.732 0.3171 -1.9334 -0.7031 42dop C37 5772 3.446 0.495 2.803 -0.6664 0.6207 0.1781 42dop H68 5773 3.381 0.549 2.873 1.3795 0.1821 2.5529 42dop H69 5774 3.532 0.560 2.786 -0.3357 0.4411 1.1159 42dop C38 5775 3.491 0.364 2.875 -0.4330 -0.0735 -0.0184 42dop H70 5776 3.410 0.302 2.912 0.4787 -2.4810 -1.8090 42dop H71 5777 3.550 0.393 2.962 0.1414 -1.4002 0.0556 42dop C39 5778 3.587 0.279 2.791 -0.5218 0.4128 0.1082 42dop H72 5779 3.659 0.337 2.733 -2.5922 1.6184 -1.3921 42dop H73 5780 3.529 0.223 2.717 1.5036 -0.1400 -1.1266 42dop C40 5781 3.655 0.170 2.880 0.5384 -0.0903 -0.1018 42dop H74 5782 3.568 0.110 2.910 0.1719 1.3201 1.8841 42dop H75 5783 3.703 0.206 2.972 1.3852 -0.5679 -0.3506 42dop C41 5784 3.750 0.085 2.795 -0.4424 0.7727 -0.2536 42dop H76 5785 3.829 0.148 2.755 -1.1774 1.3557 -0.8215 42dop H77 5786 3.690 0.056 2.707 0.0393 -1.8183 0.1881 42dop C42 5787 3.807 -0.038 2.876 -0.3629 -0.7453 -0.5012 42dop H78 5788 3.858 0.009 2.961 -0.3086 2.2681 -2.0614 42dop H79 5789 3.886 -0.084 2.817 0.9533 -0.3904 0.9077 42dop C43 5790 3.695 -0.137 2.920 0.3370 -0.4045 0.3222 42dop H80 5791 3.642 -0.167 2.830 -0.4946 0.3417 0.5567 42dop H81 5792 3.626 -0.079 2.982 1.4068 2.7128 -1.2062 42dop C44 5793 3.750 -0.263 2.988 -0.4456 0.7982 -0.0666 42dop H82 5794 3.740 -0.347 2.918 0.6855 -1.1578 1.9659 42dop H83 5795 3.699 -0.290 3.081 -0.1428 -2.5795 -0.7324 42dop H84 5796 3.856 -0.247 3.012 -0.0861 -0.8766 -0.4207 43dop C18 5797 3.495 1.327 3.167 -1.1511 -0.2256 0.3611 43dop H31 5798 3.402 1.298 3.117 -0.1761 -3.9322 0.3612 43dop H32 5799 3.524 1.421 3.121 -0.7366 0.0279 1.1306 43dop H33 5800 3.473 1.350 3.271 1.0862 0.6979 0.6952 43dop C17 5801 3.606 1.212 3.163 1.0546 -0.3439 0.4641 43dop H29 5802 3.550 1.125 3.199 -0.4704 -0.4430 -1.9240 43dop H30 5803 3.634 1.190 3.060 2.1279 0.1541 0.6362 43dop C16 5804 3.726 1.247 3.252 0.3871 0.2653 -0.3418 43dop H27 5805 3.772 1.342 3.226 0.1212 0.3390 -0.5461 43dop H28 5806 3.697 1.243 3.357 0.8577 -0.9786 -0.2388 43dop C15 5807 3.833 1.134 3.239 0.1442 0.0147 -0.2496 43dop H25 5808 3.908 1.132 3.319 0.4818 3.3593 -0.3457 43dop H26 5809 3.785 1.036 3.249 1.0407 -0.5324 -1.0961 43dop C14 5810 3.920 1.135 3.107 -0.5348 0.1395 0.2687 43dop H23 5811 3.963 1.036 3.095 2.2421 1.4927 -2.0121 43dop H24 5812 3.859 1.158 3.019 0.9984 0.6559 -0.7000 43dop C13 5813 4.042 1.232 3.118 0.9739 -0.5635 0.1612 43dop H21 5814 4.002 1.333 3.128 0.5569 -0.6057 -0.9700 43dop H22 5815 4.098 1.217 3.210 -1.2188 -2.4186 1.2758 43dop C12 5816 4.122 1.220 2.989 -0.8850 0.3800 -0.1827 43dop H19 5817 4.139 1.112 2.982 1.3843 0.3433 3.2051 43dop H20 5818 4.067 1.261 2.904 -2.5311 -0.0987 0.6151 43dop C11 5819 4.265 1.282 2.984 -0.0644 -0.0075 0.8357 43dop H17 5820 4.332 1.237 3.058 2.2957 -0.3129 -1.3450 43dop H18 5821 4.305 1.267 2.884 -0.5505 -3.0882 1.0029 43dop C10 5822 4.259 1.422 3.013 -0.3841 0.7822 0.4544 43dop H16 5823 4.243 1.438 3.120 0.7353 0.9089 0.6243 43dop C9 5824 4.270 1.527 2.935 -0.7899 -0.4185 -0.0564 43dop H15 5825 4.238 1.622 2.977 -0.3839 -0.8425 1.2791 43dop C8 5826 4.296 1.532 2.786 0.2189 -0.1627 -0.1546 43dop H13 5827 4.322 1.433 2.746 -1.2977 -0.8426 0.4412 43dop H14 5828 4.202 1.546 2.731 0.4408 -0.1047 -0.5236 43dop C7 5829 4.386 1.649 2.751 0.5026 0.6523 0.2519 43dop H11 5830 4.341 1.746 2.773 -1.6885 0.0385 -1.1779 43dop H12 5831 4.479 1.636 2.806 0.6976 -2.0416 -0.5715 43dop C6 5832 4.414 1.658 2.600 0.5419 -0.9688 0.1073 43dop H9 5833 4.458 1.570 2.554 0.7513 -0.5116 -0.5801 43dop H10 5834 4.314 1.664 2.557 -0.3622 0.8398 2.2359 43dop C5 5835 4.505 1.778 2.570 -0.0422 -0.7112 -0.6670 43dop H7 5836 4.454 1.872 2.591 -0.7749 -1.1182 -0.5962 43dop H8 5837 4.602 1.763 2.617 -0.6580 -2.4276 0.1262 43dop C4 5838 4.541 1.782 2.419 -0.3605 0.1231 -0.1153 43dop H5 5839 4.593 1.688 2.399 -3.1924 -1.3957 -0.9620 43dop H6 5840 4.445 1.781 2.365 -0.4368 -2.2311 -0.0633 43dop C3 5841 4.616 1.910 2.372 0.0556 0.4690 -0.4045 43dop H3 5842 4.559 1.993 2.414 -1.2598 -0.2865 -0.6396 43dop H4 5843 4.717 1.898 2.412 -0.6742 -0.5824 1.2205 43dop C2 5844 4.628 1.936 2.223 -0.5233 0.4379 -0.1626 43dop H1 5845 4.535 1.921 2.167 -1.1146 -0.4616 1.0340 43dop H2 5846 4.664 2.040 2.222 0.1345 0.2896 2.1882 43dop C1 5847 4.729 1.847 2.156 0.5298 0.4513 0.3675 43dop O1 5848 4.761 1.732 2.175 0.4375 0.1659 -0.0399 43dop O7 5849 4.792 1.922 2.070 -0.1891 0.1466 0.9416 43dop C26 5850 4.870 1.858 1.966 0.5431 -0.1479 -0.4470 43dop H50 5851 4.947 1.932 1.942 0.8647 -1.3494 -3.5745 43dop H51 5852 4.931 1.771 1.994 0.6104 -0.6813 -2.1410 43dop C25 5853 4.786 1.824 1.837 1.0669 0.0771 0.3196 43dop C24 5854 4.708 1.951 1.776 0.1338 0.0957 -1.0290 43dop O4 5855 4.640 1.917 1.656 -0.1326 -0.1768 -0.4837 43dop P1 5856 4.566 2.034 1.569 -0.4184 0.0867 -0.1558 43dop O2 5857 4.425 2.063 1.607 -0.2577 -0.4407 0.0957 43dop O3 5858 4.643 2.163 1.570 0.1051 -0.5054 0.5162 43dop O5 5859 4.575 1.967 1.429 0.2160 0.1026 -0.2446 43dop C23 5860 4.703 1.935 1.377 -0.4268 0.2508 0.2423 43dop C19 5861 4.689 1.878 1.233 -0.1070 -0.7291 -0.0404 43dop N1 5862 4.663 1.730 1.233 1.0753 0.0234 0.7194 43dop C20 5863 4.658 1.689 1.084 -0.3908 0.4332 -0.7232 43dop H36 5864 4.761 1.685 1.048 -1.3747 0.4185 -3.8275 43dop H37 5865 4.597 1.767 1.037 -0.7832 1.0578 0.7620 43dop H38 5866 4.614 1.590 1.073 3.0770 -1.1896 -1.1063 43dop C21 5867 4.529 1.700 1.294 0.8152 -0.0196 -0.2115 43dop H39 5868 4.501 1.607 1.246 -1.4186 0.4967 -0.0069 43dop H40 5869 4.463 1.780 1.259 -0.7110 -0.7324 0.8875 43dop H41 5870 4.529 1.703 1.403 -0.5240 -0.7391 -0.1622 43dop C22 5871 4.758 1.644 1.310 -0.1843 0.2224 -0.5544 43dop H42 5872 4.728 1.545 1.278 1.0176 0.2221 -1.7750 43dop H43 5873 4.745 1.652 1.418 2.0890 1.4970 -0.2967 43dop H44 5874 4.862 1.678 1.301 -0.5109 3.1240 3.7177 43dop H34 5875 4.604 1.930 1.189 -0.3414 -0.7929 0.3372 43dop H35 5876 4.784 1.885 1.180 0.4940 -3.7008 0.4725 43dop H45 5877 4.763 2.027 1.370 -0.6790 0.4405 0.5726 43dop H46 5878 4.757 1.867 1.444 -0.6242 0.2931 0.4463 43dop H47 5879 4.630 1.986 1.844 2.6221 2.8341 0.6333 43dop H48 5880 4.780 2.033 1.774 2.9616 -2.2182 -0.9178 43dop H49 5881 4.860 1.792 1.763 2.2678 0.9564 1.0836 43dop O6 5882 4.688 1.721 1.868 0.3495 0.4587 0.2954 43dop C27 5883 4.738 1.596 1.887 0.3638 -0.1832 0.4674 43dop O8 5884 4.856 1.567 1.879 0.0885 0.2753 0.3213 43dop C28 5885 4.629 1.498 1.929 -0.0360 -0.8337 0.2549 43dop H52 5886 4.655 1.399 1.892 -0.1028 -1.3213 1.4767 43dop H53 5887 4.532 1.512 1.879 0.4697 0.7039 -0.3579 43dop C29 5888 4.618 1.487 2.076 0.6769 -0.1603 0.1684 43dop H54 5889 4.567 1.574 2.119 1.5199 -0.1891 1.2870 43dop H55 5890 4.714 1.479 2.126 0.4785 0.4945 0.6767 43dop C30 5891 4.537 1.363 2.123 0.4628 -0.0119 0.0442 43dop H56 5892 4.603 1.280 2.098 1.9784 0.7253 1.3922 43dop H57 5893 4.444 1.352 2.068 -0.6824 2.2314 1.4024 43dop C31 5894 4.521 1.356 2.278 0.5717 0.4405 -0.4914 43dop H58 5895 4.469 1.437 2.330 2.4815 0.3291 1.7627 43dop H59 5896 4.625 1.347 2.313 0.3810 -2.5606 -0.4183 43dop C32 5897 4.449 1.222 2.311 0.1059 0.1432 0.1900 43dop H60 5898 4.461 1.195 2.416 -2.2624 -2.5014 -0.0768 43dop H61 5899 4.484 1.142 2.245 0.2363 1.2789 -1.1737 43dop C33 5900 4.300 1.239 2.305 0.3207 0.2555 -0.0517 43dop H62 5901 4.260 1.282 2.213 0.9193 0.1463 -0.3729 43dop H63 5902 4.261 1.306 2.381 -1.8806 0.5036 -1.3361 43dop C34 5903 4.225 1.103 2.331 -0.1652 -0.4737 -0.1633 43dop H64 5904 4.268 1.021 2.273 -2.1837 -1.4920 -0.3376 43dop H65 5905 4.122 1.120 2.298 -0.0789 0.8876 0.2159 43dop C35 5906 4.240 1.072 2.478 0.1655 -0.2591 -0.1373 43dop H66 5907 4.333 1.026 2.510 1.7362 1.5421 -1.8280 43dop C36 5908 4.154 1.111 2.566 -0.3099 -0.2418 -0.0315 43dop H67 5909 4.174 1.073 2.666 -2.3484 -1.6445 -0.1112 43dop C37 5910 4.030 1.192 2.544 0.0787 0.3005 0.0786 43dop H68 5911 4.039 1.236 2.445 0.4065 0.4031 0.1498 43dop H69 5912 4.025 1.271 2.619 -0.3476 -1.6789 2.2582 43dop C38 5913 3.907 1.101 2.537 -0.1405 0.6677 0.3965 43dop H70 5914 3.929 1.000 2.502 -1.3117 -0.0874 1.7500 43dop H71 5915 3.832 1.149 2.474 -0.1639 1.0619 0.7149 43dop C39 5916 3.861 1.073 2.680 -0.1513 -0.0225 -0.1680 43dop H72 5917 3.851 1.171 2.728 1.8504 0.1791 -0.0807 43dop H73 5918 3.940 1.019 2.732 1.0703 0.5841 -1.3570 43dop C40 5919 3.722 1.005 2.681 0.5034 0.2030 0.1923 43dop H74 5920 3.731 0.904 2.641 -0.7893 0.8242 -1.8002 43dop H75 5921 3.652 1.053 2.613 -0.3285 -2.2123 -0.7682 43dop C41 5922 3.657 1.013 2.818 0.6466 0.0411 -0.6619 43dop H76 5923 3.643 1.119 2.840 0.1827 -0.1354 -0.0989 43dop H77 5924 3.728 0.978 2.894 1.0448 -0.1996 -1.1373 43dop C42 5925 3.522 0.934 2.824 0.8076 -0.7219 -0.0654 43dop H78 5926 3.531 0.828 2.798 0.0680 -1.2372 1.6450 43dop H79 5927 3.449 0.971 2.752 0.7287 1.2875 0.9774 43dop C43 5928 3.447 0.938 2.960 0.3074 -0.2916 -0.2731 43dop H80 5929 3.456 1.041 2.996 -0.0701 -0.4787 0.3761 43dop H81 5930 3.494 0.874 3.035 -1.6668 0.2573 1.5222 43dop C44 5931 3.302 0.886 2.958 -0.1322 0.6000 0.9840 43dop H82 5932 3.246 0.922 2.872 1.1753 -2.7283 -1.4665 43dop H83 5933 3.244 0.917 3.045 0.4889 -1.7616 2.3426 43dop H84 5934 3.293 0.778 2.967 -1.4750 0.7353 1.4635 44dop C18 5935 1.501 1.993 3.839 -0.5230 -0.0133 -0.2699 44dop H31 5936 1.490 1.950 3.740 -0.0608 -0.6647 -0.0478 44dop H32 5937 1.439 1.930 3.904 0.7092 0.5405 1.5379 44dop H33 5938 1.608 1.992 3.858 -0.4955 -0.5037 -0.4582 44dop C17 5939 1.446 2.136 3.846 0.3317 0.5141 -0.2469 44dop H29 5940 1.438 2.160 3.952 0.5927 0.8028 -0.2873 44dop H30 5941 1.513 2.210 3.801 1.0201 0.5928 0.8904 44dop C16 5942 1.305 2.150 3.788 1.2596 -0.6144 -0.6987 44dop H27 5943 1.232 2.094 3.847 -0.5190 1.6930 -0.5308 44dop H28 5944 1.266 2.250 3.809 -0.7334 -1.1806 -1.4348 44dop C15 5945 1.290 2.120 3.637 0.7172 -0.4557 0.0010 44dop H25 5946 1.366 2.180 3.586 -1.2140 1.2771 -0.9748 44dop H26 5947 1.315 2.015 3.622 0.9464 -0.2340 -1.3260 44dop C14 5948 1.144 2.142 3.594 0.2007 0.6006 0.2245 44dop H23 5949 1.085 2.070 3.651 2.3461 -2.8743 -1.5396 44dop H24 5950 1.106 2.243 3.610 -1.1253 -0.0310 1.2372 44dop C13 5951 1.120 2.103 3.443 -0.2810 0.2899 -0.3406 44dop H21 5952 1.203 2.154 3.394 -0.1597 1.1642 0.7471 44dop H22 5953 1.132 1.994 3.433 1.1281 0.3209 0.6483 44dop C12 5954 0.986 2.138 3.390 -0.1298 0.9719 0.1613 44dop H19 5955 0.940 2.229 3.430 -1.9550 -0.1088 0.6298 44dop H20 5956 0.988 2.136 3.281 1.0507 2.0207 0.1425 44dop C11 5957 0.881 2.028 3.415 -0.1626 0.2705 -0.0874 44dop H17 5958 0.895 1.933 3.362 3.1273 1.0089 -0.7814 44dop H18 5959 0.889 2.018 3.523 -0.5602 0.5006 -0.0304 44dop C10 5960 0.741 2.068 3.374 -0.1666 0.1543 0.5884 44dop H16 5961 0.707 2.147 3.440 -0.7364 -0.0235 0.5130 44dop C9 5962 0.655 2.029 3.283 -0.5421 -0.4954 0.0771 44dop H15 5963 0.557 2.076 3.282 0.7327 2.3756 -1.4941 44dop C8 5964 0.681 1.926 3.177 -0.5500 0.2270 0.1618 44dop H13 5965 0.759 1.856 3.208 0.5944 1.9403 1.2650 44dop H14 5966 0.591 1.868 3.155 -0.6382 -0.1406 1.4215 44dop C7 5967 0.732 2.010 3.057 -0.0522 -0.3214 -0.5223 44dop H11 5968 0.653 2.075 3.019 -0.8245 -1.6299 -1.1954 44dop H12 5969 0.813 2.079 3.084 -0.2080 -0.3569 0.0551 44dop C6 5970 0.787 1.919 2.946 -0.8436 0.1298 0.3374 44dop H9 5971 0.871 1.860 2.984 -0.8264 1.1058 1.8880 44dop H10 5972 0.718 1.836 2.923 0.3761 -0.2224 -2.5412 44dop C5 5973 0.821 1.994 2.820 0.2484 -0.1411 0.2921 44dop H7 5974 0.820 1.919 2.740 -2.5001 -1.5721 1.5283 44dop H8 5975 0.742 2.066 2.801 -1.0554 -0.4017 3.9804 44dop C4 5976 0.958 2.059 2.821 -0.1934 -0.0280 0.2128 44dop H5 5977 0.973 2.143 2.889 1.0093 0.0987 -0.1823 44dop H6 5978 1.026 1.984 2.863 -0.5035 0.2050 1.1550 44dop C3 5979 1.020 2.104 2.683 0.2944 -0.2934 0.0803 44dop H3 5980 0.951 2.177 2.640 -1.1120 -1.3814 0.4371 44dop H4 5981 1.117 2.153 2.698 -0.3792 0.4324 2.4507 44dop C2 5982 1.038 1.985 2.584 -0.0331 0.3518 -0.2847 44dop H1 5983 1.116 1.922 2.627 -0.1736 0.8643 0.7474 44dop H2 5984 0.944 1.932 2.573 0.1876 -0.7026 2.2615 44dop C1 5985 1.100 2.033 2.454 -0.4613 0.3147 0.3492 44dop O1 5986 1.210 2.088 2.447 0.2676 0.3295 0.2526 44dop O7 5987 1.029 1.993 2.345 0.0240 -0.4153 -0.2811 44dop C26 5988 1.075 2.041 2.210 -0.1436 0.0330 -0.1521 44dop H50 5989 0.993 2.047 2.139 -0.5154 2.1509 0.3979 44dop H51 5990 1.105 2.146 2.214 -0.7261 0.2321 -0.8832 44dop C25 5991 1.204 1.956 2.169 0.5108 0.2657 1.2286 44dop C24 5992 1.233 2.003 2.025 0.7001 0.1340 -0.4505 44dop O4 5993 1.343 1.922 1.979 0.1458 0.5183 -0.3561 44dop P1 5994 1.388 1.914 1.825 0.3057 0.0579 0.3706 44dop O2 5995 1.387 1.780 1.769 0.6279 -0.4175 -0.5763 44dop O3 5996 1.292 1.992 1.736 0.4560 -0.0808 0.4431 44dop O5 5997 1.524 1.991 1.823 0.6332 0.0669 -0.3729 44dop C23 5998 1.531 2.133 1.816 -0.4346 -0.2781 0.2044 44dop C19 5999 1.676 2.184 1.812 0.5714 0.7128 0.9112 44dop N1 6000 1.683 2.336 1.815 -0.3478 0.0560 0.5469 44dop C20 6001 1.648 2.394 1.679 0.1752 -0.0104 0.0252 44dop H36 6002 1.738 2.372 1.622 0.8763 2.0341 0.2564 44dop H37 6003 1.630 2.501 1.688 -0.7783 -0.0395 -1.1991 44dop H38 6004 1.569 2.339 1.628 1.5025 -0.4541 -1.6577 44dop C21 6005 1.831 2.368 1.828 -0.3198 0.3426 -0.1646 44dop H39 6006 1.836 2.477 1.827 1.5160 0.3340 1.3964 44dop H40 6007 1.889 2.323 1.748 1.3374 1.2761 0.4746 44dop H41 6008 1.867 2.336 1.926 -1.0003 0.8711 0.2674 44dop C22 6009 1.613 2.402 1.935 -0.0472 0.0988 0.3566 44dop H42 6010 1.615 2.511 1.923 -0.6405 -0.0513 -1.3798 44dop H43 6011 1.664 2.363 2.023 2.6261 0.5125 -0.9192 44dop H44 6012 1.512 2.361 1.931 0.1509 -0.3568 -0.2084 44dop H34 6013 1.719 2.138 1.901 2.0034 -0.5747 -0.3498 44dop H35 6014 1.741 2.139 1.735 1.5738 0.7004 1.7428 44dop H45 6015 1.477 2.175 1.731 -1.4076 1.6726 1.7155 44dop H46 6016 1.482 2.168 1.907 -0.7607 -1.8702 0.6769 44dop H47 6017 1.148 1.971 1.964 1.4554 0.5245 -1.7560 44dop H48 6018 1.261 2.109 2.016 -0.0130 0.1696 -3.6409 44dop H49 6019 1.288 1.984 2.234 1.2789 0.7025 0.0728 44dop O6 6020 1.188 1.809 2.174 -1.1459 -0.2517 0.1934 44dop C27 6021 1.090 1.742 2.109 0.3641 -0.4345 -0.4768 44dop O8 6022 1.004 1.791 2.047 -0.2765 0.2556 0.2645 44dop C28 6023 1.116 1.599 2.116 0.2255 0.8171 -0.3172 44dop H52 6024 1.221 1.585 2.140 -0.2922 -0.2756 1.4428 44dop H53 6025 1.110 1.561 2.014 2.9081 -3.4306 0.8591 44dop C29 6026 1.014 1.530 2.201 -0.2321 -0.0752 0.2007 44dop H54 6027 1.029 1.423 2.221 0.0922 0.3706 2.7562 44dop H55 6028 0.920 1.547 2.148 -0.1604 0.3650 0.2127 44dop C30 6029 1.004 1.590 2.345 -0.0505 0.2860 -0.3726 44dop H56 6030 0.955 1.687 2.336 -3.8625 -1.3619 0.8234 44dop H57 6031 1.102 1.592 2.393 0.2682 -0.1318 -0.9844 44dop C31 6032 0.897 1.510 2.424 0.5544 0.0048 -0.7153 44dop H58 6033 0.925 1.406 2.441 1.3499 0.2280 -0.6095 44dop H59 6034 0.806 1.510 2.364 -0.0997 -0.0545 0.2682 44dop C32 6035 0.879 1.571 2.564 0.3609 -0.0771 -0.5994 44dop H60 6036 0.849 1.676 2.560 -0.4937 -0.0020 3.3265 44dop H61 6037 0.977 1.564 2.612 0.9107 -1.5833 -1.8326 44dop C33 6038 0.777 1.499 2.649 -0.3655 0.6621 0.3016 44dop H62 6039 0.804 1.393 2.646 -1.1336 0.4413 0.7215 44dop H63 6040 0.674 1.507 2.612 0.3115 0.4829 -1.7669 44dop C34 6041 0.789 1.554 2.787 -0.7137 0.6005 -0.6428 44dop H64 6042 0.778 1.663 2.778 0.0110 0.6350 -1.1947 44dop H65 6043 0.885 1.536 2.834 -0.9721 -0.0780 -0.3700 44dop C35 6044 0.668 1.504 2.874 -0.0526 -0.4427 0.3042 44dop H66 6045 0.573 1.539 2.835 -1.2711 -0.0765 3.2927 44dop C36 6046 0.668 1.425 2.980 0.1118 0.1013 0.2561 44dop H67 6047 0.576 1.381 3.017 2.1226 -2.4709 2.7663 44dop C37 6048 0.795 1.375 3.046 0.2373 0.2555 0.6458 44dop H68 6049 0.876 1.376 2.972 -1.2537 1.4169 -1.0686 44dop H69 6050 0.775 1.275 3.087 0.7467 0.2567 0.8895 44dop C38 6051 0.843 1.459 3.162 -0.2754 -0.7012 -0.1774 44dop H70 6052 0.765 1.455 3.237 0.5746 -0.3015 0.7526 44dop H71 6053 0.862 1.564 3.138 -2.6861 -0.4119 -1.0020 44dop C39 6054 0.979 1.408 3.224 0.0987 -0.3658 0.0705 44dop H72 6055 1.056 1.400 3.147 -0.7117 -1.4454 -0.6647 44dop H73 6056 0.962 1.310 3.269 2.4033 -0.1137 1.6469 44dop C40 6057 1.020 1.496 3.342 0.2680 0.4945 0.3637 44dop H74 6058 0.942 1.512 3.417 0.3575 2.4263 0.0882 44dop H75 6059 1.048 1.591 3.297 1.8255 -1.0351 -2.1422 44dop C41 6060 1.144 1.451 3.418 -0.2337 0.3005 0.6602 44dop H76 6061 1.227 1.431 3.350 -0.2717 1.1459 0.3533 44dop H77 6062 1.115 1.355 3.462 -0.7856 0.0814 -0.1481 44dop C42 6063 1.185 1.540 3.530 -0.6767 0.2326 -0.1750 44dop H78 6064 1.092 1.564 3.581 0.1326 2.6035 0.3136 44dop H79 6065 1.219 1.639 3.499 1.2508 0.1909 1.5613 44dop C43 6066 1.281 1.469 3.628 -0.3394 -0.3155 -1.0555 44dop H80 6067 1.378 1.434 3.591 1.1313 2.2683 0.1525 44dop H81 6068 1.225 1.382 3.664 1.7865 -1.0999 0.5597 44dop C44 6069 1.313 1.561 3.749 -0.5071 0.1523 -0.1615 44dop H82 6070 1.400 1.619 3.718 0.1796 0.0596 1.5062 44dop H83 6071 1.336 1.507 3.841 -3.9567 -1.5038 -0.0887 44dop H84 6072 1.230 1.630 3.767 -0.5906 -0.0072 0.0572 45dop C18 6073 0.099 1.083 3.696 0.2175 0.1878 -0.0796 45dop H31 6074 0.030 1.140 3.633 1.2849 -0.3930 -1.8687 45dop H32 6075 0.093 1.118 3.799 2.1037 -1.2997 0.6121 45dop H33 6076 0.072 0.977 3.697 -1.8254 0.6655 0.5116 45dop C17 6077 0.235 1.094 3.628 -0.2199 0.3298 0.3356 45dop H29 6078 0.230 1.184 3.566 2.4875 -0.8743 -1.8711 45dop H30 6079 0.321 1.098 3.695 -0.2455 1.1439 0.3376 45dop C16 6080 0.255 0.972 3.531 -0.0945 0.0113 0.0314 45dop H27 6081 0.268 0.883 3.592 -1.5008 1.0416 1.9709 45dop H28 6082 0.170 0.960 3.463 -0.6014 1.9370 0.2587 45dop C15 6083 0.386 1.001 3.453 -0.0156 0.1199 0.7278 45dop H25 6084 0.365 1.089 3.392 -0.3388 -1.6070 -1.8203 45dop H26 6085 0.473 1.025 3.514 1.2889 0.7051 -1.2803 45dop C14 6086 0.425 0.885 3.350 -1.0104 -0.2780 0.1192 45dop H23 6087 0.442 0.796 3.411 -1.0286 -0.2579 0.1540 45dop H24 6088 0.341 0.857 3.287 -0.8423 -0.2586 -0.1158 45dop C13 6089 0.558 0.932 3.286 -0.9084 0.0931 0.4359 45dop H21 6090 0.543 1.015 3.216 -0.9454 1.0495 1.5450 45dop H22 6091 0.640 0.956 3.354 1.0727 -0.4756 -1.6178 45dop C12 6092 0.615 0.809 3.210 -0.8351 0.1333 0.4154 45dop H19 6093 0.667 0.742 3.279 0.3866 -0.2835 -0.8417 45dop H20 6094 0.537 0.755 3.155 1.3117 -1.0591 -1.6817 45dop C11 6095 0.734 0.858 3.121 0.4122 0.1081 0.2624 45dop H17 6096 0.702 0.943 3.060 0.0038 -1.0290 -1.1537 45dop H18 6097 0.813 0.886 3.192 0.8102 0.2445 -0.2270 45dop C10 6098 0.764 0.738 3.036 -0.4460 0.7626 0.2488 45dop H16 6099 0.749 0.637 3.073 0.0196 0.8347 0.6450 45dop C9 6100 0.799 0.746 2.907 0.3796 -0.5354 0.4208 45dop H15 6101 0.825 0.658 2.849 3.5898 0.2260 0.4892 45dop C8 6102 0.794 0.873 2.822 -0.3747 0.7673 0.5974 45dop H13 6103 0.831 0.955 2.884 0.1751 -1.3980 3.3356 45dop H14 6104 0.866 0.870 2.740 -1.1746 -1.0274 -0.0924 45dop C7 6105 0.658 0.911 2.772 0.6060 -0.3320 -0.5386 45dop H11 6106 0.609 0.829 2.718 1.2359 -0.5065 -0.8584 45dop H12 6107 0.604 0.945 2.860 3.1374 1.4099 0.4745 45dop C6 6108 0.659 1.036 2.672 0.3137 0.2803 -0.0465 45dop H9 6109 0.564 1.090 2.679 -0.3218 -0.6764 -0.9228 45dop H10 6110 0.735 1.106 2.707 -1.0414 0.9021 1.7775 45dop C5 6111 0.700 0.994 2.530 0.1439 0.0370 0.0770 45dop H7 6112 0.807 0.971 2.537 0.3015 0.6137 -0.3490 45dop H8 6113 0.642 0.910 2.491 0.9694 0.6242 -2.5965 45dop C4 6114 0.680 1.105 2.432 0.6606 -0.1211 0.5656 45dop H5 6115 0.571 1.116 2.422 0.7575 -0.2817 -0.8124 45dop H6 6116 0.722 1.191 2.483 2.8330 -0.3424 -0.7517 45dop C3 6117 0.751 1.079 2.302 -0.3220 0.2242 -0.0412 45dop H3 6118 0.746 0.973 2.276 3.4510 -0.9273 2.9664 45dop H4 6119 0.698 1.136 2.226 -0.6335 -1.3923 -1.1019 45dop C2 6120 0.894 1.125 2.311 0.0466 -0.3138 0.5611 45dop H1 6121 0.890 1.235 2.315 -0.1118 -0.1259 -2.5840 45dop H2 6122 0.946 1.077 2.394 2.1266 -1.6470 -1.4094 45dop C1 6123 0.974 1.086 2.196 0.2292 0.1280 0.8550 45dop O1 6124 1.023 1.162 2.115 -0.1241 0.2525 -0.0359 45dop O7 6125 0.990 0.956 2.183 -0.3085 -0.1859 0.5949 45dop C26 6126 1.067 0.905 2.071 -0.2284 0.2232 0.7055 45dop H50 6127 1.044 0.798 2.063 0.4390 0.1473 -0.2203 45dop H51 6128 1.053 0.955 1.975 -0.5687 -0.2111 0.5181 45dop C25 6129 1.224 0.906 2.110 0.4743 0.0376 -0.0293 45dop C24 6130 1.315 0.872 1.990 -0.7278 0.1091 0.0204 45dop O4 6131 1.450 0.909 2.031 0.2331 0.5557 0.4957 45dop P1 6132 1.558 0.897 1.917 -0.1666 -0.6805 0.0083 45dop O2 6133 1.700 0.869 1.937 0.1857 -0.1405 0.0118 45dop O3 6134 1.532 0.777 1.837 0.3874 -0.5878 0.2077 45dop O5 6135 1.523 1.021 1.829 0.0336 -0.1403 0.5331 45dop C23 6136 1.599 1.144 1.826 -0.9377 -1.1152 -0.1154 45dop C19 6137 1.600 1.203 1.674 -0.9187 -0.5733 0.2849 45dop N1 6138 1.700 1.147 1.572 0.3712 -0.5899 0.4793 45dop C20 6139 1.679 0.998 1.551 0.8683 0.8202 -0.5417 45dop H36 6140 1.580 0.994 1.505 0.5264 -1.1857 0.3036 45dop H37 6141 1.671 0.943 1.644 0.7460 1.4377 -0.1764 45dop H38 6142 1.752 0.955 1.483 0.9684 0.4941 -0.2305 45dop C21 6143 1.839 1.171 1.617 0.4150 -0.4008 -1.0157 45dop H39 6144 1.855 1.278 1.628 1.8967 -0.2667 -3.7807 45dop H40 6145 1.913 1.127 1.551 -0.4840 -0.9550 -1.6798 45dop H41 6146 1.849 1.125 1.715 -0.1804 -0.7811 -1.1219 45dop C22 6147 1.691 1.209 1.434 -0.1497 -0.5295 0.1107 45dop H42 6148 1.717 1.130 1.362 -2.2889 -1.0945 -0.1291 45dop H43 6149 1.770 1.284 1.431 0.5002 -1.1122 1.6262 45dop H44 6150 1.592 1.244 1.405 -0.3968 -0.1054 1.4086 45dop H34 6151 1.501 1.193 1.631 -0.9359 2.4606 -0.6046 45dop H35 6152 1.622 1.310 1.681 0.3902 -0.6355 -1.9644 45dop H45 6153 1.537 1.214 1.884 1.9485 0.7388 0.9614 45dop H46 6154 1.694 1.138 1.879 0.1553 -0.3689 -1.9062 45dop H47 6155 1.310 0.762 1.985 1.2717 0.0451 -2.4015 45dop H48 6156 1.267 0.924 1.907 0.2747 -0.4169 -0.8995 45dop H49 6157 1.254 1.006 2.142 1.3850 0.2198 -1.3590 45dop O6 6158 1.242 0.825 2.220 -0.0758 0.3066 -0.2679 45dop C27 6159 1.219 0.862 2.344 -0.2261 -0.4551 -0.4165 45dop O8 6160 1.221 0.980 2.377 -0.0630 0.4505 -0.7724 45dop C28 6161 1.206 0.742 2.432 -0.4700 0.0550 -0.0396 45dop H52 6162 1.292 0.676 2.425 -0.5174 0.2211 -3.3852 45dop H53 6163 1.120 0.686 2.395 -0.4373 0.9613 -1.5543 45dop C29 6164 1.196 0.774 2.582 -0.3475 -1.1332 0.4716 45dop H54 6165 1.114 0.846 2.589 0.8854 0.1827 2.0709 45dop H55 6166 1.295 0.808 2.613 1.4196 -2.6108 -3.0156 45dop C30 6167 1.161 0.657 2.668 -0.2987 -0.0162 -0.4439 45dop H56 6168 1.230 0.573 2.659 -1.6358 -1.4930 2.0074 45dop H57 6169 1.059 0.638 2.636 -1.1284 1.2642 1.3045 45dop C31 6170 1.158 0.696 2.823 -0.0229 0.5285 -0.5069 45dop H58 6171 1.076 0.766 2.837 -0.4180 -0.0010 -0.1729 45dop H59 6172 1.251 0.741 2.856 -0.4584 -0.2526 1.9348 45dop C32 6173 1.144 0.558 2.897 0.0628 -0.3550 -0.4648 45dop H60 6174 1.232 0.496 2.883 -0.0125 -0.5286 -0.1583 45dop H61 6175 1.061 0.503 2.852 -0.2808 -0.1508 -0.0941 45dop C33 6176 1.104 0.568 3.047 0.3906 -0.8149 0.2855 45dop H62 6177 1.075 0.464 3.064 1.3379 -1.3677 -1.3008 45dop H63 6178 1.022 0.637 3.069 0.3696 -0.8456 0.2978 45dop C34 6179 1.223 0.608 3.129 -0.0392 0.3559 -0.6309 45dop H64 6180 1.247 0.715 3.137 -2.0232 0.8121 -0.4295 45dop H65 6181 1.316 0.572 3.084 0.8886 2.1793 -0.2857 45dop C35 6182 1.212 0.548 3.267 -0.2127 -0.4807 -0.0111 45dop H66 6183 1.286 0.471 3.283 -0.6323 -0.6977 0.9534 45dop C36 6184 1.124 0.581 3.365 0.4138 0.4061 -0.2670 45dop H67 6185 1.119 0.521 3.456 -1.3774 -2.3701 -2.0428 45dop C37 6186 1.017 0.689 3.358 -0.7201 0.1900 0.1416 45dop H68 6187 0.918 0.643 3.361 -0.8153 0.4132 2.5929 45dop H69 6188 1.019 0.745 3.265 0.7397 2.5437 1.4857 45dop C38 6189 1.020 0.797 3.476 -0.2634 -0.0559 -0.5209 45dop H70 6190 0.981 0.889 3.432 1.0532 0.6709 -0.2223 45dop H71 6191 1.125 0.822 3.495 -0.3145 0.2325 -0.6323 45dop C39 6192 0.951 0.750 3.598 1.0306 -0.6971 0.7803 45dop H72 6193 0.982 0.818 3.677 -1.9448 0.6976 0.8626 45dop H73 6194 0.982 0.647 3.619 -1.5595 -1.6703 0.2582 45dop C40 6195 0.796 0.762 3.597 1.0763 0.1947 -0.0420 45dop H74 6196 0.759 0.679 3.536 1.3435 0.9044 -1.2150 45dop H75 6197 0.762 0.853 3.549 0.3814 -1.1693 -2.3054 45dop C41 6198 0.734 0.746 3.732 -0.5677 0.1064 -1.1816 45dop H76 6199 0.764 0.832 3.792 -0.9430 1.0065 -2.2272 45dop H77 6200 0.770 0.662 3.791 0.6568 2.0905 1.0213 45dop C42 6201 0.581 0.746 3.718 0.2851 -0.1394 0.3374 45dop H78 6202 0.558 0.681 3.633 3.2828 -1.1267 0.1584 45dop H79 6203 0.550 0.848 3.694 3.2743 1.2439 1.6942 45dop C43 6204 0.506 0.704 3.841 0.5010 -0.0809 0.3370 45dop H80 6205 0.481 0.786 3.909 1.2396 -0.7155 1.4158 45dop H81 6206 0.574 0.645 3.903 0.2890 0.8172 1.4808 45dop C44 6207 0.371 0.626 3.799 0.3527 0.3717 -0.0645 45dop H82 6208 0.303 0.687 3.739 0.2784 0.5119 0.1606 45dop H83 6209 0.323 0.596 3.893 0.6877 -0.5490 -0.1721 45dop H84 6210 0.391 0.536 3.741 0.8746 0.1031 0.5209 46dop C18 6211 1.527 1.117 3.486 -0.0771 -0.6207 -0.3169 46dop H31 6212 1.612 1.147 3.423 -0.8931 -0.7465 -1.5062 46dop H32 6213 1.536 1.009 3.500 0.6142 -0.4086 1.0940 46dop H33 6214 1.529 1.164 3.585 0.3520 2.3240 -1.6099 46dop C17 6215 1.394 1.161 3.426 0.2568 0.3297 0.1734 46dop H29 6216 1.318 1.164 3.505 0.1655 2.8651 0.0666 46dop H30 6217 1.415 1.265 3.401 2.8699 -0.4747 -1.2869 46dop C16 6218 1.354 1.072 3.305 0.5102 -0.9798 0.1916 46dop H27 6219 1.441 1.064 3.239 0.3841 0.7803 -0.2537 46dop H28 6220 1.331 0.976 3.352 0.1823 -0.9147 0.1621 46dop C15 6221 1.232 1.125 3.222 0.6235 -0.2455 -0.1708 46dop H25 6222 1.154 1.164 3.287 -0.9569 -0.1630 -2.0205 46dop H26 6223 1.258 1.210 3.158 -2.6821 -1.8461 -4.1308 46dop C14 6224 1.177 1.008 3.132 -0.1475 0.6252 0.5089 46dop H23 6225 1.264 0.970 3.077 -0.6828 1.5102 -0.9837 46dop H24 6226 1.131 0.930 3.194 2.7462 -0.3245 1.6564 46dop C13 6227 1.069 1.068 3.033 -1.1582 -0.1010 -0.2379 46dop H21 6228 1.030 0.979 2.983 1.1239 -0.8315 -0.8128 46dop H22 6229 1.003 1.120 3.103 0.8122 -1.4132 2.7709 46dop C12 6230 1.117 1.167 2.926 -0.4434 -0.0263 -1.0664 46dop H19 6231 1.030 1.194 2.866 -0.9658 0.3441 -0.1701 46dop H20 6232 1.155 1.256 2.977 -1.7652 -0.0000 -0.0820 46dop C11 6233 1.223 1.107 2.832 -0.6175 -0.0557 -0.2775 46dop H17 6234 1.314 1.081 2.888 -0.6296 1.0686 0.2925 46dop H18 6235 1.182 1.019 2.782 0.8788 0.3136 -2.3047 46dop C10 6236 1.261 1.199 2.719 -0.0353 -0.2309 0.4632 46dop H16 6237 1.333 1.280 2.728 -0.3110 0.4376 -2.3853 46dop C9 6238 1.195 1.195 2.603 -0.2615 -0.8809 -0.6502 46dop H15 6239 1.115 1.123 2.586 -2.1828 1.2241 -1.0237 46dop C8 6240 1.223 1.301 2.495 0.4293 -0.4147 0.0482 46dop H13 6241 1.153 1.285 2.413 -0.6165 0.1794 0.7968 46dop H14 6242 1.197 1.400 2.534 1.8984 -0.3654 0.9731 46dop C7 6243 1.377 1.310 2.452 0.5204 -0.4684 1.0142 46dop H11 6244 1.434 1.373 2.521 1.8690 0.3665 -0.8042 46dop H12 6245 1.421 1.210 2.451 -0.3690 -0.8907 1.9834 46dop C6 6246 1.386 1.364 2.308 0.1730 -0.3725 -0.4767 46dop H9 6247 1.337 1.295 2.240 -3.3843 0.9179 0.5218 46dop H10 6248 1.340 1.463 2.303 2.9238 1.0660 0.6851 46dop C5 6249 1.532 1.389 2.274 -0.2251 -0.4475 0.1177 46dop H7 6250 1.580 1.459 2.342 2.0924 -0.8565 -1.0057 46dop H8 6251 1.582 1.292 2.281 -1.3387 -1.0600 -0.0862 46dop C4 6252 1.535 1.446 2.133 0.0692 0.2397 -0.2532 46dop H5 6253 1.464 1.395 2.069 2.9655 -1.0589 -2.6947 46dop H6 6254 1.507 1.552 2.138 0.1143 0.2112 0.9577 46dop C3 6255 1.671 1.429 2.073 0.5031 -0.4182 0.2348 46dop H3 6256 1.749 1.468 2.140 -0.0890 1.3455 -0.0465 46dop H4 6257 1.696 1.323 2.065 2.1087 -0.0438 -0.1737 46dop C2 6258 1.682 1.492 1.932 -0.1779 0.1905 0.7347 46dop H1 6259 1.595 1.455 1.877 0.9914 -1.5353 -0.0672 46dop H2 6260 1.664 1.599 1.933 -2.0300 -0.0244 -1.6307 46dop C1 6261 1.818 1.463 1.869 -0.3270 -0.7550 -0.1069 46dop O1 6262 1.874 1.355 1.872 -0.0648 -0.0892 -0.1823 46dop O7 6263 1.866 1.568 1.801 0.0494 -0.2709 -0.1958 46dop C26 6264 1.964 1.555 1.700 -0.5482 0.2750 0.5389 46dop H50 6265 2.051 1.506 1.746 0.4826 2.4920 1.0685 46dop H51 6266 1.922 1.489 1.624 -1.3607 -0.1556 1.3334 46dop C25 6267 2.025 1.688 1.637 0.4340 0.3817 0.1000 46dop C24 6268 2.158 1.645 1.567 -0.1400 -0.2734 0.0324 46dop O4 6269 2.176 1.722 1.447 -0.2329 -0.2148 -0.2791 46dop P1 6270 2.309 1.688 1.359 0.0536 -0.2503 -0.1840 46dop O2 6271 2.345 1.806 1.284 0.3160 -0.3087 -0.7638 46dop O3 6272 2.427 1.663 1.451 0.1203 -0.3805 0.5460 46dop O5 6273 2.249 1.571 1.270 0.0795 0.1612 0.3569 46dop C23 6274 2.306 1.533 1.141 0.0449 0.5597 -0.1730 46dop C19 6275 2.205 1.441 1.073 0.2762 0.5568 -0.9522 46dop N1 6276 2.102 1.512 0.985 0.0491 -0.7076 -0.0747 46dop C20 6277 2.053 1.639 1.047 0.1702 0.7218 0.2825 46dop H36 6278 1.986 1.700 0.987 0.2174 0.5934 0.0995 46dop H37 6279 2.138 1.701 1.074 1.6148 -2.2307 3.3510 46dop H38 6280 2.002 1.610 1.139 1.7431 -3.3938 0.0835 46dop C21 6281 1.987 1.416 0.951 -0.0193 -0.6089 0.1099 46dop H39 6282 1.906 1.475 0.909 0.5357 -0.9965 -1.5564 46dop H40 6283 1.960 1.373 1.047 0.6083 1.6646 1.3916 46dop H41 6284 2.021 1.337 0.884 0.5051 0.4798 -0.9554 46dop C22 6285 2.165 1.565 0.851 -0.0039 0.6182 -0.6943 46dop H42 6286 2.195 1.477 0.794 -2.2829 -0.4416 -0.3995 46dop H43 6287 2.241 1.640 0.868 1.0337 -0.4163 -0.6406 46dop H44 6288 2.078 1.604 0.799 -0.0193 -0.5885 -1.6178 46dop H34 6289 2.249 1.358 1.017 -1.5048 -1.6527 0.7561 46dop H35 6290 2.148 1.395 1.154 2.9105 -0.6326 0.3532 46dop H45 6291 2.324 1.625 1.085 0.0712 1.0574 0.6416 46dop H46 6292 2.400 1.480 1.160 1.3698 2.7788 -0.2157 46dop H47 6293 2.245 1.646 1.633 1.5531 0.0085 -2.0614 46dop H48 6294 2.151 1.541 1.532 -1.0588 0.0009 -0.6406 46dop H49 6295 1.950 1.724 1.567 -0.3546 0.4101 0.9471 46dop O6 6296 2.047 1.782 1.740 -0.5110 -0.4672 0.0581 46dop C27 6297 1.965 1.883 1.769 -0.4222 -0.1805 -0.1187 46dop O8 6298 1.880 1.931 1.696 0.0856 -0.0917 -0.7795 46dop C28 6299 1.999 1.950 1.903 -0.6801 -0.2886 0.1815 46dop H52 6300 1.930 2.033 1.917 1.9891 2.4099 -1.4946 46dop H53 6301 2.098 1.995 1.894 0.3172 -2.4595 -0.2292 46dop C29 6302 1.985 1.855 2.029 0.3142 0.0175 0.6881 46dop H54 6303 2.051 1.770 2.015 1.1821 0.8234 -0.2971 46dop H55 6304 1.880 1.827 2.035 -0.6338 2.0716 -2.9296 46dop C30 6305 2.008 1.919 2.160 -0.6704 -0.7336 -0.4380 46dop H56 6306 1.936 2.000 2.173 0.1561 -0.1926 1.0092 46dop H57 6307 2.106 1.965 2.148 -1.1896 0.5534 0.1322 46dop C31 6308 2.007 1.826 2.288 0.3058 -0.1145 0.1065 46dop H58 6309 2.086 1.752 2.278 0.5223 -0.0612 1.3124 46dop H59 6310 1.910 1.776 2.282 0.5426 -0.5499 -0.1303 46dop C32 6311 2.012 1.910 2.421 -0.2102 0.0398 -0.3464 46dop H60 6312 1.989 2.015 2.402 -0.4178 -0.2464 -1.7627 46dop H61 6313 2.115 1.900 2.457 -0.4591 -2.2417 -0.0716 46dop C33 6314 1.917 1.848 2.531 -0.1360 0.3476 0.0802 46dop H62 6315 1.958 1.755 2.572 -1.7268 -0.5481 -0.2898 46dop H63 6316 1.820 1.826 2.485 0.1898 -0.3632 -0.2972 46dop C34 6317 1.914 1.932 2.653 -0.3995 0.5948 -0.1581 46dop H64 6318 2.016 1.964 2.675 0.1332 0.9055 -2.7046 46dop H65 6319 1.876 1.867 2.733 -0.5085 0.6853 -0.1338 46dop C35 6320 1.825 2.052 2.626 0.1955 0.0153 -0.6653 46dop H66 6321 1.719 2.038 2.644 0.3636 0.7644 1.0315 46dop C36 6322 1.868 2.174 2.610 -0.4389 -0.5202 -0.4642 46dop H67 6323 1.787 2.247 2.615 -1.8811 -2.1437 1.2183 46dop C37 6324 2.011 2.224 2.589 -0.5387 -0.6142 0.8740 46dop H68 6325 2.026 2.237 2.481 0.9285 -2.9916 0.7205 46dop H69 6326 2.095 2.156 2.607 0.1678 -0.5288 -1.6645 46dop C38 6327 2.032 2.356 2.667 0.1409 0.7057 0.1546 46dop H70 6328 2.029 2.330 2.772 -0.2358 -0.5040 -0.1407 46dop H71 6329 1.947 2.425 2.662 -0.8513 -0.3291 1.9282 46dop C39 6330 2.159 2.425 2.639 -0.2476 -0.7502 0.1817 46dop H72 6331 2.242 2.357 2.661 1.1687 0.1428 -2.0443 46dop H73 6332 2.157 2.500 2.718 -0.0166 1.3458 -1.6944 46dop C40 6333 2.172 2.490 2.494 -0.3308 -0.3942 -0.5046 46dop H74 6334 2.102 2.573 2.502 1.7529 1.4424 -0.2204 46dop H75 6335 2.138 2.424 2.414 -0.1956 -1.1972 0.0876 46dop C41 6336 2.316 2.538 2.462 0.1882 -0.4683 -0.0670 46dop H76 6337 2.371 2.444 2.458 1.6506 0.4201 -2.2093 46dop H77 6338 2.361 2.598 2.542 0.6695 -0.9947 0.0683 46dop C42 6339 2.313 2.609 2.326 -0.1296 0.3047 0.0584 46dop H78 6340 2.242 2.691 2.323 -0.8907 -0.3461 -0.1904 46dop H79 6341 2.285 2.535 2.250 -1.3000 -0.2604 1.0160 46dop C43 6342 2.445 2.674 2.288 0.3010 0.1091 0.1280 46dop H80 6343 2.524 2.598 2.292 0.0763 -0.1265 0.0724 46dop H81 6344 2.467 2.745 2.367 -0.2094 1.1536 -0.6505 46dop C44 6345 2.441 2.755 2.154 -0.2270 -0.1818 0.7913 46dop H82 6346 2.543 2.787 2.131 -0.1831 0.2882 1.5928 46dop H83 6347 2.387 2.849 2.159 1.5424 0.9139 0.2764 46dop H84 6348 2.405 2.691 2.074 -0.3595 -0.5145 1.1109 47dop C18 6349 2.590 2.375 3.701 0.7062 0.6495 -0.1898 47dop H31 6350 2.511 2.352 3.773 3.3996 0.1926 2.8476 47dop H32 6351 2.534 2.433 3.627 -1.9637 -1.1789 0.2581 47dop H33 6352 2.656 2.435 3.765 3.2107 -1.2451 -0.8310 47dop C17 6353 2.650 2.250 3.641 -0.0168 0.5257 -0.5485 47dop H29 6354 2.663 2.170 3.714 3.1198 -0.4627 -2.0156 47dop H30 6355 2.593 2.223 3.553 0.8405 1.4389 -1.4136 47dop C16 6356 2.790 2.284 3.585 0.4416 -0.6055 -0.8587 47dop H27 6357 2.795 2.380 3.532 4.0336 -0.1670 -0.0292 47dop H28 6358 2.859 2.301 3.668 0.5167 0.9646 -1.1998 47dop C15 6359 2.851 2.175 3.502 -0.1800 0.8600 -0.3124 47dop H25 6360 2.959 2.192 3.505 0.1203 -0.8179 -0.4431 47dop H26 6361 2.841 2.078 3.552 -2.5438 0.1558 -2.0015 47dop C14 6362 2.784 2.174 3.355 0.3951 1.1516 -0.6580 47dop H23 6363 2.682 2.136 3.362 0.7861 -0.1696 -1.7936 47dop H24 6364 2.793 2.278 3.322 1.7990 1.7469 1.3897 47dop C13 6365 2.851 2.079 3.261 -0.2919 0.4394 0.1974 47dop H21 6366 2.958 2.072 3.279 -0.0627 1.0581 -0.8171 47dop H22 6367 2.815 1.977 3.271 -0.2184 0.2991 -0.8489 47dop C12 6368 2.828 2.139 3.117 -0.3357 -0.5780 -0.3570 47dop H19 6369 2.720 2.154 3.109 -0.2506 -0.0722 -0.6002 47dop H20 6370 2.883 2.233 3.102 2.9688 -2.2566 0.3225 47dop C11 6371 2.885 2.044 3.007 -0.4396 -0.3077 -0.0831 47dop H17 6372 2.852 1.942 3.026 0.9273 -0.3031 2.7250 47dop H18 6373 2.843 2.081 2.912 -0.6222 2.2291 0.8987 47dop C10 6374 3.034 2.060 3.005 -0.2123 -0.1938 0.3152 47dop H16 6375 3.090 1.994 3.070 -1.2249 -0.8749 0.5196 47dop C9 6376 3.093 2.152 2.929 0.3921 -0.0199 0.2114 47dop H15 6377 3.201 2.155 2.939 0.7035 -1.4018 -1.9839 47dop C8 6378 3.023 2.249 2.834 -0.2329 -0.1289 -0.2106 47dop H13 6379 2.928 2.277 2.880 -0.8031 -0.9811 -0.8407 47dop H14 6380 3.087 2.338 2.830 0.0042 -0.3361 -1.5194 47dop C7 6381 3.002 2.178 2.697 -0.1543 0.3310 0.7607 47dop H11 6382 3.095 2.154 2.644 -1.2766 -0.2134 -1.0663 47dop H12 6383 2.957 2.079 2.707 -1.7080 1.0037 0.6722 47dop C6 6384 2.907 2.254 2.604 -0.8054 -0.3524 -0.4523 47dop H9 6385 2.805 2.249 2.642 -0.0167 -2.3234 1.6171 47dop H10 6386 2.943 2.357 2.593 1.6375 -1.2680 -1.9969 47dop C5 6387 2.891 2.198 2.457 -0.4244 0.2640 -0.6442 47dop H7 6388 2.903 2.090 2.457 0.5689 0.3692 -0.0482 47dop H8 6389 2.789 2.221 2.424 -1.1559 0.6428 1.6808 47dop C4 6390 2.989 2.267 2.354 -0.3875 0.3266 0.2142 47dop H5 6391 2.945 2.366 2.340 -0.0329 0.2353 -1.9151 47dop H6 6392 3.090 2.282 2.392 -0.6964 3.6147 0.1075 47dop C3 6393 2.990 2.191 2.213 0.3338 -0.1283 -0.5753 47dop H3 6394 2.890 2.195 2.168 -0.6322 1.0113 1.5031 47dop H4 6395 3.051 2.254 2.148 -1.9003 3.5250 0.5113 47dop C2 6396 3.041 2.050 2.220 -0.2679 0.4429 -0.5293 47dop H1 6397 3.122 2.040 2.293 -0.9484 -1.4522 0.0134 47dop H2 6398 2.972 1.979 2.265 -0.4379 1.9718 1.7884 47dop C1 6399 3.075 1.998 2.085 -0.4035 -0.4147 0.1031 47dop O1 6400 2.994 1.990 1.992 -0.2283 0.1861 -0.2841 47dop O7 6401 3.199 1.957 2.069 0.1534 0.6095 -0.0263 47dop C26 6402 3.257 1.926 1.937 0.3045 -0.6726 0.0235 47dop H50 6403 3.357 1.884 1.953 1.4490 2.3981 2.0493 47dop H51 6404 3.190 1.848 1.901 0.5910 -1.6537 1.5029 47dop C25 6405 3.267 2.061 1.853 0.6045 0.2514 0.2694 47dop C24 6406 3.349 2.049 1.725 -0.2842 0.1510 0.1135 47dop O4 6407 3.347 2.169 1.656 0.0347 -0.1861 -0.0833 47dop P1 6408 3.220 2.211 1.569 -0.2006 -0.5231 0.1680 47dop O2 6409 3.100 2.136 1.607 -0.2466 0.0106 -0.9666 47dop O3 6410 3.168 2.347 1.587 -0.5496 -0.5027 -0.1795 47dop O5 6411 3.267 2.188 1.422 0.2061 0.6138 0.0277 47dop C23 6412 3.166 2.153 1.322 -0.2276 -0.5373 -0.5521 47dop C19 6413 3.068 2.268 1.310 0.5310 -0.1990 0.0720 47dop N1 6414 2.983 2.263 1.181 0.2996 0.4036 0.2930 47dop C20 6415 2.876 2.365 1.206 -0.1249 -1.0244 0.4150 47dop H36 6416 2.822 2.373 1.112 0.5257 0.7262 0.1501 47dop H37 6417 2.929 2.459 1.224 1.0668 -1.4108 -0.8617 47dop H38 6418 2.804 2.333 1.280 -3.7835 2.4033 -1.2968 47dop C21 6419 2.906 2.130 1.174 -0.3604 0.1193 -0.0232 47dop H39 6420 2.976 2.051 1.144 -0.4663 -0.5736 1.4581 47dop H40 6421 2.839 2.142 1.089 0.6484 0.7133 -0.7657 47dop H41 6422 2.856 2.112 1.270 2.2820 -1.1296 1.2293 47dop C22 6423 3.059 2.297 1.062 -0.2794 0.0938 -0.3598 47dop H42 6424 3.106 2.393 1.083 1.3194 -1.0128 1.4372 47dop H43 6425 3.002 2.292 0.969 -3.9041 0.1279 1.6841 47dop H44 6426 3.141 2.226 1.053 0.4039 0.9542 -1.0716 47dop H34 6427 2.996 2.278 1.392 -2.2448 0.4507 -2.2769 47dop H35 6428 3.116 2.366 1.305 0.7639 -0.3897 -2.0503 47dop H45 6429 3.214 2.124 1.228 0.3480 -0.7763 -0.1961 47dop H46 6430 3.116 2.061 1.352 -1.1241 -0.8204 -2.6913 47dop H47 6431 3.453 2.026 1.747 -0.8157 -3.2367 -0.3867 47dop H48 6432 3.304 1.971 1.663 1.7909 -0.1751 -1.0766 47dop H49 6433 3.165 2.082 1.822 0.2987 1.2963 1.8727 47dop O6 6434 3.323 2.174 1.929 0.1830 -0.3785 0.2429 47dop C27 6435 3.262 2.293 1.926 -0.2247 -0.2533 0.0021 47dop O8 6436 3.149 2.309 1.884 0.0930 -0.0678 0.1543 47dop C28 6437 3.359 2.404 1.958 0.4728 0.1577 -0.3882 47dop H52 6438 3.346 2.480 1.880 0.0995 0.3128 -0.1816 47dop H53 6439 3.459 2.360 1.960 -0.7205 -2.7918 -0.8165 47dop C29 6440 3.336 2.472 2.095 0.2913 -0.6013 -0.3421 47dop H54 6441 3.235 2.513 2.105 0.5344 -0.2903 1.1190 47dop H55 6442 3.405 2.557 2.087 0.6782 -1.0598 -2.1533 47dop C30 6443 3.367 2.362 2.202 0.5249 -0.3809 0.2334 47dop H56 6444 3.468 2.324 2.184 0.2468 -0.3874 -1.4162 47dop H57 6445 3.297 2.278 2.193 0.1184 0.0747 -0.9795 47dop C31 6446 3.370 2.412 2.349 -0.0294 -0.0516 -0.1061 47dop H58 6447 3.281 2.466 2.383 2.0697 1.6413 3.2427 47dop H59 6448 3.457 2.476 2.365 0.0125 -0.0341 -0.4125 47dop C32 6449 3.387 2.299 2.454 0.3052 0.3541 0.0412 47dop H60 6450 3.478 2.242 2.439 -0.1061 -0.1327 -0.6597 47dop H61 6451 3.302 2.232 2.439 -1.0250 2.3968 -2.4143 47dop C33 6452 3.399 2.361 2.596 1.2832 -0.6522 -0.1149 47dop H62 6453 3.311 2.422 2.620 0.4481 -1.8448 -0.0668 47dop H63 6454 3.490 2.421 2.608 2.5043 -2.5797 0.6288 47dop C34 6455 3.413 2.236 2.697 0.5074 -0.1147 -0.1855 47dop H64 6456 3.486 2.161 2.666 1.0537 -0.4281 1.7352 47dop H65 6457 3.317 2.185 2.709 -0.1829 1.4954 1.7670 47dop C35 6458 3.443 2.292 2.836 -0.2283 0.3657 1.1845 47dop H66 6459 3.360 2.351 2.874 -1.0667 -0.9179 1.4064 47dop C36 6460 3.552 2.278 2.910 1.1330 0.5043 0.0163 47dop H67 6461 3.554 2.322 3.009 2.1460 0.4892 0.0222 47dop C37 6462 3.676 2.205 2.865 -0.4078 -0.4464 -0.4452 47dop H68 6463 3.760 2.272 2.883 -2.5740 2.5562 -0.7327 47dop H69 6464 3.673 2.187 2.758 -2.0217 0.9465 -0.6858 47dop C38 6465 3.702 2.086 2.965 0.0442 0.2950 -0.0532 47dop H70 6466 3.607 2.032 2.956 -0.3628 1.0580 -0.4718 47dop H71 6467 3.707 2.118 3.069 5.1526 2.1760 -0.6316 47dop C39 6468 3.827 1.999 2.928 0.5994 0.5636 -0.0229 47dop H72 6469 3.917 2.060 2.940 -0.6512 2.0444 2.7103 47dop H73 6470 3.816 1.966 2.824 -0.5316 -0.4634 0.3980 47dop C40 6471 3.822 1.862 3.003 -0.9180 0.2241 -0.2409 47dop H74 6472 3.729 1.806 2.992 -1.4217 0.8755 0.5577 47dop H75 6473 3.841 1.889 3.107 -1.1797 -2.2029 0.5049 47dop C41 6474 3.933 1.759 2.968 -0.4505 0.1447 -0.4168 47dop H76 6475 3.989 1.736 3.059 -1.2945 -3.1500 -0.5887 47dop H77 6476 4.009 1.809 2.907 -1.3919 1.6011 -0.4329 47dop C42 6477 3.889 1.637 2.883 0.0043 0.0147 -0.4503 47dop H78 6478 3.979 1.584 2.850 0.3929 0.6114 -0.3502 47dop H79 6479 3.838 1.673 2.794 0.4479 -0.5175 -0.9305 47dop C43 6480 3.794 1.541 2.947 -0.1314 -0.6187 -0.1690 47dop H80 6481 3.690 1.573 2.952 -0.3619 -1.3195 -0.2716 47dop H81 6482 3.820 1.503 3.046 -0.8000 0.2625 0.3551 47dop C44 6483 3.779 1.407 2.864 -0.1739 -0.0895 0.0846 47dop H82 6484 3.706 1.341 2.912 0.4139 0.7049 2.1731 47dop H83 6485 3.868 1.344 2.861 0.1574 0.4022 -0.7085 47dop H84 6486 3.739 1.421 2.763 -0.0361 1.3887 0.2062 48dop C18 6487 3.208 1.020 2.600 -0.2178 -0.7811 -0.3592 48dop H31 6488 3.198 1.064 2.699 0.8088 -0.4267 -0.4041 48dop H32 6489 3.315 1.003 2.588 0.0081 0.6908 -0.5417 48dop H33 6490 3.162 0.920 2.601 0.4764 -1.1668 2.4662 48dop C17 6491 3.152 1.102 2.488 -0.0881 0.4372 -0.2877 48dop H29 6492 3.188 1.060 2.394 1.0836 -1.1832 0.8354 48dop H30 6493 3.044 1.093 2.499 -0.1268 -0.4331 -1.2239 48dop C16 6494 3.188 1.251 2.510 -0.9713 -0.5866 -0.5360 48dop H27 6495 3.148 1.316 2.431 -0.0679 -0.2355 -0.7234 48dop H28 6496 3.149 1.295 2.602 0.2023 1.0004 -0.7352 48dop C15 6497 3.338 1.272 2.511 0.5916 0.4091 -0.3048 48dop H25 6498 3.389 1.206 2.581 -2.4906 0.5922 2.3524 48dop H26 6499 3.387 1.245 2.417 2.6470 2.2242 0.1423 48dop C14 6500 3.380 1.417 2.543 0.0058 0.1616 -0.6492 48dop H23 6501 3.345 1.480 2.461 -0.8008 0.9058 0.2359 48dop H24 6502 3.346 1.456 2.639 0.7205 -0.7323 -0.0159 48dop C13 6503 3.534 1.436 2.560 -0.3066 -0.1691 0.0391 48dop H21 6504 3.571 1.531 2.599 0.2584 0.0870 -1.0858 48dop H22 6505 3.579 1.356 2.619 3.7059 1.7930 -0.0285 48dop C12 6506 3.610 1.424 2.421 0.0930 0.1264 0.0880 48dop H19 6507 3.584 1.330 2.371 -1.7292 1.0110 -0.7080 48dop H20 6508 3.575 1.496 2.348 -0.9477 -2.0756 -1.7283 48dop C11 6509 3.761 1.430 2.441 0.5910 -0.8978 -0.3169 48dop H17 6510 3.796 1.525 2.482 -1.1796 -0.3788 0.0501 48dop H18 6511 3.800 1.354 2.508 -0.4468 -2.8201 -1.8166 48dop C10 6512 3.819 1.414 2.301 -0.3605 -0.2149 0.2890 48dop H16 6513 3.800 1.314 2.263 -0.7434 -0.3920 0.9383 48dop C9 6514 3.902 1.500 2.244 -0.2981 0.6983 0.5494 48dop H15 6515 3.958 1.471 2.156 -1.2329 1.4669 -0.3171 48dop C8 6516 3.918 1.642 2.277 0.0258 0.2485 -0.1358 48dop H13 6517 3.901 1.706 2.191 -0.6700 -0.6808 -0.7216 48dop H14 6518 3.835 1.670 2.343 -1.7021 -2.0455 -1.1654 48dop C7 6519 4.053 1.672 2.364 0.0474 0.5645 0.5158 48dop H11 6520 4.046 1.617 2.458 -1.4811 -2.4003 -1.1655 48dop H12 6521 4.139 1.621 2.320 -2.0638 -2.1684 -0.6945 48dop C6 6522 4.076 1.819 2.392 -0.2806 -0.8747 -0.3910 48dop H9 6523 3.989 1.866 2.438 -0.6818 0.1190 -2.0648 48dop H10 6524 4.147 1.822 2.475 -0.4706 0.5731 -0.2511 48dop C5 6525 4.121 1.901 2.270 0.6001 0.2050 1.3071 48dop H7 6526 4.207 1.853 2.222 -0.7074 0.0237 -1.0231 48dop H8 6527 4.035 1.894 2.202 2.1343 2.1030 -0.9934 48dop C4 6528 4.165 2.043 2.307 0.6127 -0.5032 0.0452 48dop H5 6529 4.084 2.083 2.369 -0.2275 -1.7838 -0.1885 48dop H6 6530 4.254 2.037 2.371 -0.1373 1.3609 1.3551 48dop C3 6531 4.181 2.128 2.179 0.4015 -0.0839 -0.1062 48dop H3 6532 4.252 2.080 2.111 0.2725 0.4357 -0.6173 48dop H4 6533 4.088 2.151 2.127 0.1905 1.5967 0.9539 48dop C2 6534 4.250 2.261 2.208 0.7131 -0.0964 -0.0445 48dop H1 6535 4.194 2.329 2.273 1.9703 0.4649 0.4945 48dop H2 6536 4.343 2.240 2.261 0.0470 1.7126 2.0114 48dop C1 6537 4.278 2.336 2.080 -0.3486 0.4288 0.7733 48dop O1 6538 4.334 2.281 1.987 0.2830 0.3847 -0.0858 48dop O7 6539 4.238 2.465 2.066 0.4594 0.1025 -0.3730 48dop C26 6540 4.238 2.533 1.937 0.4883 -0.3427 -0.3179 48dop H50 6541 4.238 2.641 1.954 -0.9468 -0.3502 -0.1770 48dop H51 6542 4.319 2.509 1.868 1.5996 0.9845 0.4804 48dop C25 6543 4.111 2.493 1.869 -0.0479 -0.0248 0.7582 48dop C24 6544 4.089 2.579 1.742 -0.6776 -0.3471 0.7876 48dop O4 6545 4.018 2.509 1.639 -0.4051 0.0889 0.7003 48dop P1 6546 4.021 2.582 1.496 -0.2170 0.3225 -0.2143 48dop O2 6547 3.949 2.497 1.397 -0.4222 0.3616 -0.6674 48dop O3 6548 3.948 2.710 1.500 0.3467 0.0867 -0.4789 48dop O5 6549 4.177 2.601 1.461 -0.3016 0.9930 -0.0892 48dop C23 6550 4.230 2.522 1.354 -0.3517 -0.2044 -0.4976 48dop C19 6551 4.379 2.548 1.336 0.4201 -0.6602 -0.6317 48dop N1 6552 4.436 2.488 1.208 0.3889 0.3319 0.7917 48dop C20 6553 4.429 2.335 1.218 0.3171 0.2865 -0.0567 48dop H36 6554 4.470 2.299 1.312 -1.8101 -1.3489 0.3188 48dop H37 6555 4.477 2.288 1.132 1.6739 0.5465 0.5273 48dop H38 6556 4.325 2.303 1.228 1.0891 -1.6911 2.7022 48dop C21 6557 4.584 2.522 1.197 0.3567 0.4923 -0.3507 48dop H39 6558 4.629 2.465 1.115 0.4935 1.4555 -0.9721 48dop H40 6559 4.601 2.628 1.175 -0.0100 0.7528 0.5835 48dop H41 6560 4.628 2.493 1.292 -0.7176 -2.5184 -0.6795 48dop C22 6561 4.373 2.546 1.077 0.1619 -0.0807 -0.1739 48dop H42 6562 4.270 2.511 1.063 -0.1578 0.1396 1.4153 48dop H43 6563 4.434 2.511 0.995 0.6390 3.4577 -1.4925 48dop H44 6564 4.389 2.654 1.082 4.3039 -0.4243 -2.2848 48dop H34 6565 4.400 2.655 1.346 1.4117 -1.0132 1.7230 48dop H35 6566 4.439 2.515 1.421 1.0397 1.3384 -0.2385 48dop H45 6567 4.212 2.417 1.375 1.6935 -0.7775 -1.4086 48dop H46 6568 4.173 2.550 1.265 -1.6050 -1.8346 -0.2474 48dop H47 6569 4.027 2.668 1.757 -0.3366 0.0085 0.1200 48dop H48 6570 4.187 2.606 1.701 -1.1504 -2.0607 -1.7277 48dop H49 6571 4.119 2.391 1.829 -3.3481 0.4063 -1.4621 48dop O6 6572 3.989 2.501 1.950 -0.1482 0.0293 -0.5261 48dop C27 6573 3.944 2.616 2.007 0.2223 -0.3642 0.4724 48dop O8 6574 3.985 2.728 1.982 -0.8177 0.4148 -0.1039 48dop C28 6575 3.841 2.588 2.114 -0.0958 -0.9048 0.6291 48dop H52 6576 3.768 2.522 2.066 -0.8942 0.4421 -0.0551 48dop H53 6577 3.785 2.680 2.132 1.1741 0.4565 -1.8570 48dop C29 6578 3.894 2.520 2.238 -0.1922 0.3260 0.0157 48dop H54 6579 3.968 2.587 2.280 -1.6358 2.3110 -0.4575 48dop H55 6580 3.942 2.424 2.217 3.2669 1.3336 2.5966 48dop C30 6581 3.791 2.492 2.347 1.2051 -0.2019 -0.3650 48dop H56 6582 3.692 2.458 2.315 0.0145 2.5570 0.0346 48dop H57 6583 3.767 2.590 2.390 0.6965 -0.4354 -0.1131 48dop C31 6584 3.835 2.401 2.462 -0.0526 0.2793 0.5391 48dop H58 6585 3.835 2.299 2.424 -1.4086 0.1168 0.8951 48dop H59 6586 3.762 2.399 2.543 0.9409 2.2372 1.5517 48dop C32 6587 3.970 2.456 2.516 -0.0683 -0.4644 -0.0384 48dop H60 6588 3.958 2.560 2.547 0.6905 0.4467 -2.4980 48dop H61 6589 4.047 2.457 2.438 2.5804 0.1876 2.4214 48dop C33 6590 4.021 2.381 2.634 -1.3807 0.0148 -0.1094 48dop H62 6591 4.054 2.286 2.592 -1.1618 0.6323 -1.3715 48dop H63 6592 3.946 2.358 2.710 -0.2031 1.2964 1.5175 48dop C34 6593 4.134 2.451 2.701 -0.2580 -0.5630 -0.6065 48dop H64 6594 4.095 2.528 2.767 -0.4876 -1.2972 0.1415 48dop H65 6595 4.208 2.501 2.639 2.3556 -3.0580 0.2271 48dop C35 6596 4.223 2.362 2.789 0.5519 -0.0124 -0.0037 48dop H66 6597 4.325 2.346 2.756 0.1557 -1.7575 -0.5276 48dop C36 6598 4.199 2.326 2.916 -0.7157 -0.3655 -0.0622 48dop H67 6599 4.273 2.270 2.973 2.4695 -0.8289 -4.1628 48dop C37 6600 4.068 2.357 2.989 -0.2716 0.2921 -0.1531 48dop H68 6601 3.983 2.308 2.941 -1.5336 1.7351 0.5257 48dop H69 6602 4.057 2.466 2.989 1.4064 0.4779 -0.3685 48dop C38 6603 4.072 2.302 3.134 -0.8054 0.1086 -0.0134 48dop H70 6604 4.152 2.345 3.195 -0.8891 1.3176 -0.7253 48dop H71 6605 4.106 2.199 3.132 -1.9915 -0.3186 0.6508 48dop C39 6606 3.931 2.304 3.209 -0.2483 0.4449 0.0395 48dop H72 6607 3.860 2.237 3.159 -0.2387 1.1055 -0.8855 48dop H73 6608 3.885 2.403 3.200 0.7418 0.9850 0.8359 48dop C40 6609 3.930 2.267 3.354 0.3121 -0.2780 -0.5219 48dop H74 6610 4.011 2.322 3.403 0.8793 -0.6527 -1.0191 48dop H75 6611 3.958 2.161 3.351 -0.2011 -0.4463 0.4030 48dop C41 6612 3.785 2.283 3.410 -0.1167 -0.2493 0.0747 48dop H76 6613 3.715 2.209 3.371 -1.9077 0.2080 2.2124 48dop H77 6614 3.749 2.377 3.367 2.4902 1.0238 0.4752 48dop C42 6615 3.769 2.286 3.565 0.0935 0.1646 0.7920 48dop H78 6616 3.801 2.386 3.595 -0.6288 1.0220 -1.1653 48dop H79 6617 3.837 2.212 3.608 -0.1767 -0.4815 0.1031 48dop C43 6618 3.627 2.267 3.610 0.9342 0.6489 -0.5199 48dop H80 6619 3.574 2.188 3.557 -0.1770 2.1024 -1.6847 48dop H81 6620 3.564 2.354 3.590 0.4671 0.8234 1.4187 48dop C44 6621 3.620 2.237 3.757 -0.3186 0.2434 0.0187 48dop H82 6622 3.681 2.153 3.791 -1.7344 0.6921 4.2344 48dop H83 6623 3.517 2.229 3.793 -0.0821 -0.1125 0.6242 48dop H84 6624 3.662 2.319 3.816 2.4638 0.0514 -1.4951 49dop C18 6625 3.173 3.940 3.343 0.0082 -0.0027 -0.2419 49dop H31 6626 3.238 3.920 3.257 -0.3898 0.4544 -0.6573 49dop H32 6627 3.079 3.962 3.293 -2.3210 -3.2686 2.2644 49dop H33 6628 3.148 3.851 3.401 -0.8212 0.1826 -0.3161 49dop C17 6629 3.213 4.044 3.453 -0.5354 -0.2980 -0.1930 49dop H29 6630 3.197 4.143 3.409 -0.4178 -0.4232 -0.5256 49dop H30 6631 3.142 4.033 3.535 -0.0081 -0.0374 0.3033 49dop C16 6632 3.349 4.034 3.513 -0.6436 0.0837 -0.4674 49dop H27 6633 3.383 4.125 3.562 2.0320 0.1271 -2.1807 49dop H28 6634 3.341 3.958 3.591 -0.6298 -1.7647 -2.1826 49dop C15 6635 3.453 3.989 3.412 -0.5844 -0.4892 0.9875 49dop H25 6636 3.428 3.893 3.367 -0.0806 -0.7305 1.2133 49dop H26 6637 3.461 4.060 3.329 -1.2331 -0.1194 1.2299 49dop C14 6638 3.594 3.972 3.469 -0.4196 -0.7050 -1.1930 49dop H23 6639 3.632 4.050 3.535 -0.9501 -1.1017 -0.3989 49dop H24 6640 3.590 3.877 3.522 -0.2145 1.2591 2.7262 49dop C13 6641 3.700 3.955 3.358 0.5527 -0.3374 -0.6548 49dop H21 6642 3.668 3.870 3.297 -0.1361 -1.3335 1.0233 49dop H22 6643 3.702 4.048 3.300 3.7514 0.3049 0.3318 49dop C12 6644 3.842 3.929 3.408 -0.1212 0.4553 0.4512 49dop H19 6645 3.873 4.024 3.453 -0.3453 0.0305 1.5409 49dop H20 6646 3.855 3.864 3.495 0.1739 -2.0660 -1.3828 49dop C11 6647 3.934 3.894 3.293 -0.4565 0.6999 0.4001 49dop H17 6648 3.919 3.968 3.215 2.2609 2.0518 1.0118 49dop H18 6649 4.040 3.895 3.322 -0.8574 0.3861 1.9821 49dop C10 6650 3.911 3.748 3.242 0.5218 -0.6597 -0.4791 49dop H16 6651 3.943 3.679 3.320 -0.3910 -1.1724 -0.5420 49dop C9 6652 3.865 3.712 3.121 0.6118 -0.2176 -0.0192 49dop H15 6653 3.851 3.609 3.090 -1.4942 -0.0373 0.1702 49dop C8 6654 3.797 3.796 3.017 0.3073 -0.4550 0.5755 49dop H13 6655 3.710 3.748 2.971 -0.5329 -1.4068 3.0003 49dop H14 6656 3.759 3.890 3.059 -0.7299 -0.9265 0.7157 49dop C7 6657 3.894 3.834 2.900 0.0527 -1.0381 -0.1756 49dop H11 6658 3.981 3.890 2.935 -0.7011 0.0292 0.0306 49dop H12 6659 3.933 3.744 2.853 0.7843 -0.4729 -0.6707 49dop C6 6660 3.825 3.915 2.782 0.2681 0.0349 0.6022 49dop H9 6661 3.748 3.858 2.731 -0.7009 2.8887 -1.3523 49dop H10 6662 3.779 4.008 2.818 -0.5835 0.7081 -2.0508 49dop C5 6663 3.933 3.945 2.673 0.4193 0.4028 -0.1616 49dop H7 6664 4.014 3.994 2.728 0.6473 0.6233 -0.6937 49dop H8 6665 3.962 3.850 2.629 0.5661 0.8279 -0.9842 49dop C4 6666 3.879 4.034 2.560 0.2512 -0.2375 -0.0206 49dop H5 6667 3.782 3.998 2.527 -0.3966 0.0935 1.4485 49dop H6 6668 3.862 4.130 2.610 -0.2974 -0.5779 0.4517 49dop C3 6669 3.976 4.063 2.447 0.4568 0.7102 0.1048 49dop H3 6670 4.068 4.112 2.478 1.4508 0.4559 -2.2283 49dop H4 6671 4.018 3.971 2.405 2.0406 0.8644 1.2540 49dop C2 6672 3.927 4.158 2.335 -0.3456 0.1252 0.4903 49dop H1 6673 3.857 4.232 2.373 -0.9221 -0.1867 0.0494 49dop H2 6674 4.018 4.196 2.288 0.2413 -2.3391 -0.5308 49dop C1 6675 3.846 4.083 2.232 -1.1253 0.1080 0.0272 49dop O1 6676 3.729 4.095 2.199 -0.5723 -0.1328 -0.5057 49dop O7 6677 3.927 3.991 2.186 -1.0730 0.0260 0.4669 49dop C26 6678 3.877 3.878 2.107 0.0212 0.0790 -0.1568 49dop H50 6679 3.804 3.825 2.169 0.6367 -0.5513 0.0440 49dop H51 6680 3.834 3.911 2.012 1.4856 -1.0086 -1.2599 49dop C25 6681 3.987 3.776 2.071 -0.6942 0.5449 -0.5269 49dop C24 6682 3.946 3.656 1.979 -0.7455 0.1744 0.1764 49dop O4 6683 3.854 3.579 2.058 -0.0221 -0.5301 0.0600 49dop P1 6684 3.805 3.442 1.998 0.0455 -0.2545 -0.0321 49dop O2 6685 3.663 3.415 2.011 -0.7139 0.3201 0.1187 49dop O3 6686 3.808 3.434 1.848 -0.4356 -0.2344 -0.7386 49dop O5 6687 3.893 3.334 2.071 0.3892 -0.5311 0.0839 49dop C23 6688 4.038 3.333 2.040 -0.3183 -0.7437 0.0218 49dop C19 6689 4.067 3.227 1.926 0.3138 -0.5870 0.5453 49dop N1 6690 4.017 3.087 1.944 -0.2027 0.6499 0.5588 49dop C20 6691 3.876 3.075 1.902 0.5584 0.1184 -0.3338 49dop H36 6692 3.856 3.112 1.802 -2.5284 2.6368 1.0377 49dop H37 6693 3.815 3.139 1.966 1.2625 2.7307 -2.1016 49dop H38 6694 3.847 2.972 1.923 -1.7772 0.4944 -1.4972 49dop C21 6695 4.036 3.040 2.090 0.4938 -0.0861 0.4550 49dop H39 6696 3.993 3.110 2.161 0.1293 0.4373 -0.2627 49dop H40 6697 4.143 3.040 2.108 0.2723 -0.2898 1.8632 49dop H41 6698 4.001 2.938 2.105 1.1493 -0.4045 -0.1426 49dop C22 6699 4.088 2.994 1.843 -0.0837 -0.2763 0.8131 49dop H42 6700 4.123 3.053 1.757 -2.3694 -1.7530 -1.2925 49dop H43 6701 4.008 2.930 1.806 2.0397 -1.8960 -1.3009 49dop H44 6702 4.163 2.930 1.887 1.1227 -0.5704 -1.5164 49dop H34 6703 4.017 3.255 1.833 -1.8795 -1.9900 1.2038 49dop H35 6704 4.175 3.222 1.915 -0.0060 -3.4766 -2.6841 49dop H45 6705 4.082 3.430 2.016 -3.1645 0.7178 0.3598 49dop H46 6706 4.092 3.295 2.127 0.0827 0.1944 0.1968 49dop H47 6707 3.905 3.682 1.881 0.6332 -2.5598 -1.2354 49dop H48 6708 4.036 3.595 1.971 -0.3724 0.5634 1.2642 49dop H49 6709 4.062 3.831 2.013 1.0040 -0.1123 0.9326 49dop O6 6710 4.052 3.717 2.195 0.5357 -0.2508 -0.0296 49dop C27 6711 4.154 3.793 2.245 0.2065 0.4975 0.3661 49dop O8 6712 4.196 3.888 2.184 0.3183 0.2550 0.4116 49dop C28 6713 4.195 3.743 2.389 -0.3476 0.2575 0.1198 49dop H52 6714 4.243 3.646 2.374 0.3228 0.9124 -2.2697 49dop H53 6715 4.100 3.727 2.441 0.0803 -0.8830 0.5999 49dop C29 6716 4.290 3.839 2.462 0.2036 -0.0547 0.1192 49dop H54 6717 4.242 3.934 2.486 0.4416 0.2142 -0.4449 49dop H55 6718 4.372 3.864 2.395 -0.0682 1.7171 0.3951 49dop C30 6719 4.358 3.786 2.594 -1.4772 0.2912 0.1022 49dop H56 6720 4.450 3.843 2.609 -0.4005 -0.9385 -1.4902 49dop H57 6721 4.402 3.687 2.579 -0.6394 1.0837 -3.7647 49dop C31 6722 4.275 3.786 2.725 0.0854 -0.2774 -0.6533 49dop H58 6723 4.175 3.745 2.708 0.2863 -1.1795 0.2429 49dop H59 6724 4.273 3.889 2.761 0.0303 0.1825 -1.9239 49dop C32 6725 4.343 3.687 2.825 -0.0534 0.0679 -0.8158 49dop H60 6726 4.443 3.723 2.850 -0.0739 1.5600 -2.6236 49dop H61 6727 4.354 3.589 2.779 2.3277 -0.3471 0.4582 49dop C33 6728 4.267 3.679 2.960 0.3452 -0.0381 -0.2481 49dop H62 6729 4.162 3.650 2.947 0.3529 -0.5777 0.8185 49dop H63 6730 4.264 3.778 3.006 0.2842 0.5573 -1.4923 49dop C34 6731 4.336 3.579 3.062 0.4296 0.0008 -0.0025 49dop H64 6732 4.442 3.603 3.070 1.1077 -3.1258 2.3843 49dop H65 6733 4.341 3.479 3.018 -1.2982 -0.2348 0.2795 49dop C35 6734 4.266 3.570 3.196 0.3185 -0.7414 -0.4402 49dop H66 6735 4.159 3.559 3.189 0.0539 0.6295 0.9840 49dop C36 6736 4.322 3.591 3.312 -0.2892 0.2412 0.6703 49dop H67 6737 4.259 3.578 3.399 0.3560 -0.7491 1.0120 49dop C37 6738 4.465 3.627 3.343 0.7262 -0.6039 -0.3693 49dop H68 6739 4.528 3.651 3.256 0.0970 2.4023 -0.1162 49dop H69 6740 4.515 3.540 3.387 0.8793 -0.7653 -0.8572 49dop C38 6741 4.481 3.749 3.441 -0.4485 -0.3047 0.1883 49dop H70 6742 4.414 3.730 3.526 0.1152 -3.2657 0.0794 49dop H71 6743 4.452 3.848 3.407 -0.5558 -0.2450 0.4516 49dop C39 6744 4.631 3.766 3.474 -0.9320 -0.1312 -0.0755 49dop H72 6745 4.689 3.795 3.386 -1.4336 -2.4844 -1.2708 49dop H73 6746 4.679 3.675 3.510 -0.4849 0.5606 1.1277 49dop C40 6747 4.666 3.880 3.578 0.5279 -0.1174 -0.1016 49dop H74 6748 4.618 3.975 3.553 2.0206 0.7498 0.2027 49dop H75 6749 4.773 3.900 3.587 -0.1173 3.6387 0.8767 49dop C41 6750 4.621 3.845 3.719 0.3102 -0.4716 -0.1255 49dop H76 6751 4.674 3.770 3.778 1.7581 1.4986 1.2104 49dop H77 6752 4.515 3.821 3.725 -0.0217 1.1654 1.2137 49dop C42 6753 4.647 3.970 3.812 -0.2530 -0.0217 0.1991 49dop H78 6754 4.587 4.051 3.772 -1.3258 -0.8793 0.0348 49dop H79 6755 4.754 3.993 3.807 -0.4222 0.6213 -0.6106 49dop C43 6756 4.607 3.945 3.964 0.2136 0.2887 -0.5214 49dop H80 6757 4.663 4.021 4.017 0.1688 -0.5443 0.7718 49dop H81 6758 4.648 3.848 3.996 -1.4064 -0.1011 0.4929 49dop C44 6759 4.459 3.947 3.984 0.1278 -0.1097 0.3675 49dop H82 6760 4.427 3.942 4.088 -3.0897 3.4779 -0.2313 49dop H83 6761 4.407 3.868 3.929 -1.5180 0.2230 1.4120 49dop H84 6762 4.417 4.042 3.952 2.1863 1.8380 2.9672 50dop C18 6763 4.818 2.538 3.637 0.1955 -0.4376 0.0278 50dop H31 6764 4.916 2.505 3.671 -0.5286 0.3735 3.1692 50dop H32 6765 4.751 2.515 3.720 0.8922 1.6878 1.2417 50dop H33 6766 4.821 2.647 3.629 -0.7603 -0.4157 -0.1460 50dop C17 6767 4.771 2.476 3.501 0.6921 -0.1466 -0.2629 50dop H29 6768 4.676 2.519 3.468 -0.6559 -0.4802 2.8639 50dop H30 6769 4.850 2.499 3.429 1.0073 0.0145 0.1235 50dop C16 6770 4.755 2.327 3.507 0.6027 0.8974 0.5465 50dop H27 6771 4.852 2.282 3.532 1.0507 1.2413 -0.5351 50dop H28 6772 4.684 2.286 3.579 0.5281 -0.7887 -0.4339 50dop C15 6773 4.711 2.272 3.372 -0.3777 0.4041 -0.6900 50dop H25 6774 4.613 2.295 3.331 -0.2522 -1.5643 -2.2851 50dop H26 6775 4.790 2.315 3.309 -0.5906 -0.3639 -1.5035 50dop C14 6776 4.736 2.118 3.366 -0.6344 -0.2282 0.1583 50dop H23 6777 4.827 2.090 3.419 -0.1051 -1.9422 -1.5448 50dop H24 6778 4.646 2.071 3.407 -1.9653 1.0284 -1.1982 50dop C13 6779 4.742 2.055 3.221 0.2425 -0.6337 -0.2412 50dop H21 6780 4.825 2.099 3.166 -0.4148 0.7557 -0.1600 50dop H22 6781 4.759 1.947 3.217 -1.2004 -0.8751 -0.6132 50dop C12 6782 4.616 2.087 3.134 -0.2806 0.6536 0.3948 50dop H19 6783 4.526 2.057 3.187 -0.0923 -0.9278 -0.1291 50dop H20 6784 4.612 2.191 3.102 -2.5139 -0.0348 -1.8014 50dop C11 6785 4.612 2.001 3.002 0.1912 0.0892 -0.4301 50dop H17 6786 4.713 2.006 2.960 0.3467 -0.1634 -0.0904 50dop H18 6787 4.588 1.897 3.025 -0.8292 -0.0510 -1.9531 50dop C10 6788 4.514 2.060 2.906 0.2291 0.3421 -0.3293 50dop H16 6789 4.412 2.074 2.941 0.8266 2.7492 0.6531 50dop C9 6790 4.542 2.104 2.784 0.0253 -0.1693 0.2924 50dop H15 6791 4.459 2.142 2.724 0.0548 0.3653 0.5847 50dop C8 6792 4.686 2.091 2.711 0.6120 0.2863 -0.1434 50dop H13 6793 4.739 2.000 2.742 0.2425 -0.2556 -1.0697 50dop H14 6794 4.662 2.077 2.605 0.8059 -2.0655 0.0714 50dop C7 6795 4.774 2.212 2.740 -0.9191 -0.3264 -0.0895 50dop H11 6796 4.731 2.305 2.702 -1.7962 -0.1057 1.3711 50dop H12 6797 4.762 2.232 2.846 0.0563 3.5696 -0.5624 50dop C6 6798 4.923 2.194 2.705 0.9165 0.1662 -0.3949 50dop H9 6799 4.980 2.283 2.732 2.5067 -0.9239 -0.0029 50dop H10 6800 4.957 2.111 2.767 -1.8618 -0.8619 -0.1130 50dop C5 6801 4.937 2.157 2.557 0.5741 0.1428 -0.0508 50dop H7 6802 4.894 2.058 2.540 -0.1962 0.2755 1.0742 50dop H8 6803 4.896 2.236 2.494 -0.4287 -1.2305 -1.1772 50dop C4 6804 5.086 2.145 2.530 -0.0918 -0.0947 0.1894 50dop H5 6805 5.131 2.235 2.572 -0.9756 0.7420 -0.6077 50dop H6 6806 5.131 2.061 2.585 1.5206 0.9609 0.5562 50dop C3 6807 5.110 2.136 2.378 -0.4568 -1.0812 0.0167 50dop H3 6808 5.047 2.210 2.328 -0.1826 -1.1442 -0.4220 50dop H4 6809 5.215 2.157 2.357 -0.8385 -1.2794 -2.2662 50dop C2 6810 5.066 1.996 2.318 -1.3509 0.3816 0.9227 50dop H1 6811 5.110 1.923 2.385 -1.9207 -1.5009 -0.6533 50dop H2 6812 4.959 1.982 2.331 -1.5275 -0.2760 -0.9350 50dop C1 6813 5.115 1.970 2.179 0.7026 -1.3025 -0.3755 50dop O1 6814 5.130 2.063 2.102 0.0370 0.8141 -0.0376 50dop O7 6815 5.136 1.842 2.158 0.6504 0.0491 0.4302 50dop C26 6816 5.186 1.794 2.023 0.5946 0.3184 -0.2795 50dop H50 6817 5.142 1.694 2.024 -0.8934 0.9546 0.8146 50dop H51 6818 5.158 1.857 1.938 -0.4299 -0.7647 -0.7719 50dop C25 6819 5.331 1.783 2.020 -0.2730 0.0775 -0.0402 50dop C24 6820 5.399 1.772 1.873 1.1406 -0.6290 -0.2199 50dop O4 6821 5.319 1.667 1.805 -0.1404 0.3287 -0.0958 50dop P1 6822 5.329 1.672 1.651 -0.0854 -0.5307 0.4529 50dop O2 6823 5.230 1.775 1.602 -0.3142 0.3806 -0.2387 50dop O3 6824 5.459 1.714 1.596 -0.5875 -0.1348 -0.3837 50dop O5 6825 5.305 1.518 1.613 0.4134 0.8573 0.2238 50dop C23 6826 5.190 1.450 1.657 -0.3650 0.0086 0.5481 50dop C19 6827 5.201 1.301 1.630 -0.7853 -0.0642 0.7618 50dop N1 6828 5.187 1.253 1.487 0.2389 -0.3704 0.1075 50dop C20 6829 5.316 1.288 1.413 -0.2580 0.1548 -0.8733 50dop H36 6830 5.394 1.227 1.457 -0.5424 -0.2900 -0.9780 50dop H37 6831 5.335 1.395 1.416 -1.1892 0.3480 3.1937 50dop H38 6832 5.302 1.255 1.309 -0.2213 1.1370 -1.2006 50dop C21 6833 5.056 1.302 1.424 0.0644 0.5588 -0.7023 50dop H39 6834 5.061 1.404 1.385 -0.6647 1.4096 1.2892 50dop H40 6835 4.980 1.297 1.502 0.3076 -0.6602 -0.5321 50dop H41 6836 5.035 1.232 1.344 -3.2086 -0.3151 0.7692 50dop C22 6837 5.175 1.100 1.508 -0.4852 0.2158 0.4644 50dop H42 6838 5.095 1.076 1.578 0.0579 0.8391 1.3183 50dop H43 6839 5.270 1.069 1.553 -0.3035 0.9393 0.6008 50dop H44 6840 5.161 1.035 1.422 0.3963 -0.6812 0.9720 50dop H34 6841 5.292 1.253 1.665 -0.2100 0.4979 0.0673 50dop H35 6842 5.115 1.256 1.680 -1.4467 0.2442 -0.0644 50dop H45 6843 5.176 1.458 1.765 0.6378 -0.1197 0.7046 50dop H46 6844 5.113 1.499 1.597 1.6139 1.2171 -1.1725 50dop H47 6845 5.393 1.872 1.830 0.5438 0.4475 2.1996 50dop H48 6846 5.504 1.742 1.867 0.6847 -2.0485 -1.5467 50dop H49 6847 5.377 1.868 2.072 0.2329 1.1252 -2.1005 50dop O6 6848 5.359 1.671 2.103 -0.8872 -0.6201 -0.0997 50dop C27 6849 5.480 1.611 2.129 0.2451 -0.6973 0.4745 50dop O8 6850 5.586 1.656 2.100 -0.2706 -0.3428 -0.3630 50dop C28 6851 5.449 1.485 2.208 -0.4315 -0.5495 -0.4898 50dop H52 6852 5.540 1.426 2.217 -0.4618 -0.2420 3.7785 50dop H53 6853 5.368 1.423 2.168 -0.1607 -2.0187 1.1251 50dop C29 6854 5.410 1.515 2.358 -0.4070 0.0762 -0.1504 50dop H54 6855 5.322 1.579 2.351 0.6857 1.8216 1.1222 50dop H55 6856 5.489 1.562 2.417 0.0441 -0.7907 -0.0473 50dop C30 6857 5.365 1.378 2.430 -0.6077 -0.9699 0.2558 50dop H56 6858 5.432 1.296 2.403 2.0552 0.6958 1.3751 50dop H57 6859 5.267 1.349 2.392 -1.1950 -0.9888 1.7375 50dop C31 6860 5.364 1.385 2.583 0.2940 -0.7870 0.2680 50dop H58 6861 5.350 1.483 2.630 3.0088 -0.0061 -0.3561 50dop H59 6862 5.462 1.359 2.622 1.1458 4.0181 2.0195 50dop C32 6863 5.266 1.274 2.632 0.9074 -1.2702 -0.8724 50dop H60 6864 5.256 1.182 2.575 -1.3568 -2.2829 1.0037 50dop H61 6865 5.161 1.304 2.624 1.1363 -0.6188 -1.5321 50dop C33 6866 5.277 1.232 2.785 -0.7386 -0.2623 -0.1485 50dop H62 6867 5.245 1.318 2.844 2.5542 2.1492 -1.5498 50dop H63 6868 5.382 1.217 2.807 -0.2835 0.6551 -1.5618 50dop C34 6869 5.201 1.106 2.825 -0.3552 0.0854 0.1622 50dop H64 6870 5.220 1.024 2.757 -0.7689 -1.0305 1.3505 50dop H65 6871 5.096 1.136 2.820 -0.6685 -0.8872 0.6784 50dop C35 6872 5.235 1.064 2.958 -0.5090 0.3694 -0.5389 50dop H66 6873 5.329 1.100 2.999 0.4258 -0.9515 -1.4302 50dop C36 6874 5.152 1.000 3.035 0.9718 0.3074 -0.0062 50dop H67 6875 5.178 0.980 3.138 -1.0049 0.8972 0.6572 50dop C37 6876 5.017 0.946 2.995 0.7095 0.1308 0.2705 50dop H68 6877 4.997 0.933 2.888 0.3841 -0.4059 0.3880 50dop H69 6878 4.937 1.012 3.029 0.2594 -0.4184 0.2887 50dop C38 6879 4.987 0.807 3.059 0.2303 -0.1338 0.4463 50dop H70 6880 4.996 0.823 3.166 1.4396 1.2124 0.1701 50dop H71 6881 5.055 0.733 3.015 -0.1550 -1.3367 1.7996 50dop C39 6882 4.846 0.750 3.012 0.1340 -0.2325 0.3388 50dop H72 6883 4.829 0.765 2.905 -0.4745 -1.2358 0.2697 50dop H73 6884 4.765 0.804 3.062 -0.3505 2.2508 -2.7925 50dop C40 6885 4.825 0.603 3.042 0.3541 0.8215 0.5251 50dop H74 6886 4.893 0.544 2.980 -0.7989 0.5878 -0.5335 50dop H75 6887 4.723 0.581 3.012 0.2487 -1.8048 2.4229 50dop C41 6888 4.846 0.558 3.187 0.4172 -0.6137 -0.2751 50dop H76 6889 4.782 0.621 3.249 3.7031 1.9851 0.7243 50dop H77 6890 4.948 0.581 3.217 0.7086 -2.0452 -0.0950 50dop C42 6891 4.828 0.413 3.211 0.5426 0.6531 0.0678 50dop H78 6892 4.897 0.359 3.146 2.4478 0.9621 1.7210 50dop H79 6893 4.726 0.379 3.191 1.3657 -0.5092 -2.5719 50dop C43 6894 4.865 0.379 3.356 -0.2186 0.6174 0.9096 50dop H80 6895 4.799 0.428 3.428 -0.0865 0.0163 1.4523 50dop H81 6896 4.967 0.411 3.376 -0.0687 -0.4260 1.8915 50dop C44 6897 4.854 0.225 3.383 -0.0260 -0.1670 -0.6928 50dop H82 6898 4.760 0.191 3.338 0.2232 -3.6465 1.1171 50dop H83 6899 4.877 0.202 3.487 2.3413 -1.6946 -1.4844 50dop H84 6900 4.930 0.171 3.327 -1.8556 -2.9028 -0.6928 51dop C18 6901 1.907 2.147 2.997 0.6663 0.3779 0.2607 51dop H31 6902 2.014 2.157 3.012 0.9832 -0.1042 -1.4815 51dop H32 6903 1.892 2.173 2.892 0.2128 1.1951 0.5100 51dop H33 6904 1.875 2.044 3.011 -0.3183 1.0505 4.2070 51dop C17 6905 1.826 2.247 3.087 0.6655 -0.2744 -0.0755 51dop H29 6906 1.865 2.347 3.068 0.4188 -0.0064 0.7887 51dop H30 6907 1.720 2.242 3.060 0.3914 0.9559 0.6974 51dop C16 6908 1.836 2.214 3.235 -0.2929 -0.0361 -0.4064 51dop H27 6909 1.779 2.121 3.246 -1.7257 0.4830 -2.7521 51dop H28 6910 1.941 2.203 3.261 0.0380 0.9310 -1.2964 51dop C15 6911 1.765 2.321 3.318 0.7669 -1.2181 0.1012 51dop H25 6912 1.805 2.417 3.287 0.3367 -0.5482 1.5398 51dop H26 6913 1.661 2.323 3.284 0.6903 0.2714 0.3734 51dop C14 6914 1.776 2.298 3.467 0.1134 -0.2663 0.3062 51dop H23 6915 1.696 2.228 3.493 0.9960 -1.6874 -0.7168 51dop H24 6916 1.866 2.240 3.484 -1.4100 -2.5523 1.0908 51dop C13 6917 1.761 2.433 3.540 0.1684 0.1955 0.2369 51dop H21 6918 1.797 2.422 3.643 0.5264 -1.2280 -0.0091 51dop H22 6919 1.833 2.507 3.507 -0.3369 0.2148 -0.8577 51dop C12 6920 1.610 2.484 3.536 -0.1158 0.4715 0.2135 51dop H19 6921 1.585 2.504 3.432 1.7930 -0.7532 -0.5335 51dop H20 6922 1.544 2.404 3.569 -0.2862 0.9618 1.1080 51dop C11 6923 1.585 2.610 3.621 -0.5760 0.1111 -0.0867 51dop H17 6924 1.618 2.574 3.718 -0.0607 -0.7855 -0.5784 51dop H18 6925 1.653 2.689 3.589 1.6596 -1.9678 -0.7333 51dop C10 6926 1.441 2.640 3.630 0.1410 -0.1385 -0.2363 51dop H16 6927 1.373 2.566 3.672 -0.7008 0.9936 0.4623 51dop C9 6928 1.378 2.755 3.593 0.5298 0.3461 -0.4621 51dop H15 6929 1.272 2.774 3.606 0.1610 -1.2754 -0.9079 51dop C8 6930 1.446 2.872 3.525 0.2494 -0.4939 -0.3561 51dop H13 6931 1.397 2.966 3.552 0.2618 0.3448 -2.9372 51dop H14 6932 1.546 2.887 3.566 0.5389 1.3366 -1.6112 51dop C7 6933 1.450 2.854 3.367 -0.3768 -0.3612 -0.4076 51dop H11 6934 1.519 2.770 3.356 0.0700 -0.2743 1.3833 51dop H12 6935 1.350 2.826 3.334 -0.6497 2.0528 -1.8704 51dop C6 6936 1.505 2.985 3.297 -0.3765 0.0874 0.0857 51dop H9 6937 1.460 3.077 3.335 0.3999 0.8210 -0.7312 51dop H10 6938 1.610 3.001 3.320 -0.3524 2.0734 -1.1674 51dop C5 6939 1.491 2.995 3.145 -0.1807 -0.0620 0.2571 51dop H7 6940 1.541 2.912 3.094 -1.6441 -1.0703 0.4065 51dop H8 6941 1.388 2.982 3.110 -0.2992 0.8283 0.2602 51dop C4 6942 1.558 3.121 3.091 0.2569 -0.3883 -0.8720 51dop H5 6943 1.502 3.211 3.116 2.1223 0.4359 0.6211 51dop H6 6944 1.657 3.133 3.137 0.6787 1.4220 -2.1687 51dop C3 6945 1.590 3.140 2.943 0.5996 0.3525 0.4443 51dop H3 6946 1.500 3.139 2.882 1.1394 -0.1245 -0.3723 51dop H4 6947 1.626 3.243 2.935 -0.2055 0.5863 -0.3134 51dop C2 6948 1.693 3.040 2.893 -0.1786 -0.6075 0.3819 51dop H1 6949 1.788 3.054 2.945 1.6281 -3.0307 -1.9943 51dop H2 6950 1.664 2.935 2.909 -1.2837 -0.3823 -0.0709 51dop C1 6951 1.713 3.055 2.746 0.0985 0.0497 -0.3946 51dop O1 6952 1.705 3.159 2.690 -0.5038 0.0783 -0.4410 51dop O7 6953 1.730 2.939 2.682 -0.1794 -0.5437 0.5401 51dop C26 6954 1.729 2.939 2.534 -0.3020 0.2203 -1.0110 51dop H50 6955 1.638 2.988 2.499 -1.3767 0.7542 2.2355 51dop H51 6956 1.812 3.005 2.506 -2.0234 2.4140 -1.2249 51dop C25 6957 1.755 2.798 2.484 0.0962 0.3334 0.3278 51dop C24 6958 1.800 2.802 2.333 0.7300 0.7021 -0.1130 51dop O4 6959 1.710 2.876 2.249 0.5171 0.1256 -0.1242 51dop P1 6960 1.745 2.877 2.097 -0.7148 0.1525 0.3164 51dop O2 6961 1.799 2.749 2.044 -0.3546 1.1637 0.4785 51dop O3 6962 1.637 2.931 2.013 0.5126 0.6150 -0.1336 51dop O5 6963 1.865 2.990 2.099 0.2617 0.3798 -0.4897 51dop C23 6964 1.940 3.009 1.980 -0.2599 -0.8178 0.0181 51dop C19 6965 1.869 3.112 1.879 -0.2920 0.5884 1.0394 51dop N1 6966 1.934 3.100 1.735 0.5193 -0.0943 -0.4611 51dop C20 6967 1.880 2.981 1.663 0.0967 -0.1485 0.3347 51dop H36 6968 1.924 2.992 1.564 -0.2679 0.6262 0.2499 51dop H37 6969 1.772 2.992 1.664 0.2967 2.4706 0.3323 51dop H38 6970 1.911 2.886 1.708 -0.5404 -1.0234 -1.0145 51dop C21 6971 2.087 3.111 1.745 0.3072 -0.1777 0.0570 51dop H39 6972 2.132 3.012 1.752 -0.1198 -0.5759 -2.0826 51dop H40 6973 2.109 3.166 1.837 0.9449 0.5773 -0.5260 51dop H41 6974 2.123 3.165 1.657 -0.0081 -2.0041 -1.2419 51dop C22 6975 1.891 3.219 1.658 0.1143 -0.1917 0.0205 51dop H42 6976 1.782 3.222 1.656 -0.0642 -3.3876 0.2545 51dop H43 6977 1.941 3.211 1.561 -0.9731 -1.8810 -0.4506 51dop H44 6978 1.940 3.307 1.700 1.2235 -1.5206 1.6106 51dop H34 6979 1.764 3.089 1.861 0.2831 -0.4127 -1.6547 51dop H35 6980 1.875 3.218 1.902 -1.4114 1.2039 -1.2320 51dop H45 6981 2.028 3.062 2.018 -0.6723 2.2672 -2.9304 51dop H46 6982 1.971 2.916 1.931 0.4551 -0.3587 -0.4185 51dop H47 6983 1.900 2.845 2.339 1.0878 -0.2631 1.2627 51dop H48 6984 1.796 2.700 2.296 1.1046 0.6541 -0.0176 51dop H49 6985 1.837 2.777 2.553 -1.1833 1.6084 2.3308 51dop O6 6986 1.652 2.703 2.516 -0.3844 0.5106 0.1470 51dop C27 6987 1.669 2.573 2.495 -0.7500 0.4361 -0.5565 51dop O8 6988 1.773 2.523 2.453 0.1267 0.3687 0.4206 51dop C28 6989 1.549 2.484 2.520 -0.0790 -0.2636 0.1422 51dop H52 6990 1.543 2.410 2.440 -0.1258 -1.3868 1.1367 51dop H53 6991 1.462 2.550 2.520 -1.9863 -2.6079 1.5086 51dop C29 6992 1.555 2.413 2.659 -0.5275 0.6988 0.2893 51dop H54 6993 1.501 2.476 2.731 0.3567 0.3738 1.2727 51dop H55 6994 1.660 2.397 2.685 -0.9087 -1.8452 0.4967 51dop C30 6995 1.484 2.273 2.666 0.1909 0.1531 0.1218 51dop H56 6996 1.527 2.222 2.579 1.1724 1.8435 -0.4458 51dop H57 6997 1.378 2.284 2.642 -0.1295 0.6869 1.7310 51dop C31 6998 1.508 2.180 2.787 -0.1835 -0.5533 0.4352 51dop H58 6999 1.614 2.156 2.802 1.3984 2.5578 -3.6824 51dop H59 7000 1.468 2.080 2.768 -1.5745 -0.6704 3.4415 51dop C32 7001 1.435 2.220 2.918 0.1273 0.3291 0.1969 51dop H60 7002 1.329 2.241 2.901 -0.4366 -2.1343 0.3999 51dop H61 7003 1.496 2.300 2.962 0.5598 -0.5369 1.2233 51dop C33 7004 1.447 2.095 3.009 -1.1160 0.1674 -0.3111 51dop H62 7005 1.547 2.052 3.001 -0.1286 1.5141 2.8259 51dop H63 7006 1.375 2.022 2.971 -2.5794 1.8747 -0.9989 51dop C34 7007 1.420 2.128 3.162 0.1337 -0.8678 -0.2021 51dop H64 7008 1.322 2.174 3.175 1.2112 1.2388 1.1139 51dop H65 7009 1.493 2.204 3.193 -0.3701 -0.2831 -0.4281 51dop C35 7010 1.432 2.013 3.261 -0.6409 -0.3222 -0.0751 51dop H66 7011 1.505 2.033 3.339 -1.0381 0.2773 0.1459 51dop C36 7012 1.363 1.903 3.259 0.6750 0.8476 0.2553 51dop H67 7013 1.374 1.837 3.345 1.8393 0.9090 0.1786 51dop C37 7014 1.243 1.865 3.172 0.8324 -0.1979 0.3508 51dop H68 7015 1.213 1.944 3.103 -1.8210 -0.0449 1.5461 51dop H69 7016 1.155 1.848 3.236 0.2465 -0.5890 -0.5410 51dop C38 7017 1.274 1.732 3.089 0.5115 -0.2026 -0.2120 51dop H70 7018 1.284 1.636 3.141 0.6639 -0.8131 -1.3566 51dop H71 7019 1.373 1.749 3.046 1.4724 -1.2345 1.4564 51dop C39 7020 1.167 1.705 2.982 0.0156 0.2329 -0.3541 51dop H72 7021 1.140 1.797 2.930 1.8781 0.8699 -0.2686 51dop H73 7022 1.075 1.685 3.037 0.3909 0.8132 0.5110 51dop C40 7023 1.195 1.586 2.890 -0.4324 -0.0609 -0.0513 51dop H74 7024 1.107 1.583 2.826 -2.0110 2.9874 1.7720 51dop H75 7025 1.208 1.493 2.947 2.9987 0.1757 -0.2530 51dop C41 7026 1.320 1.609 2.805 -0.4539 -0.3569 0.0275 51dop H76 7027 1.341 1.513 2.756 -0.6952 -0.1825 -0.4171 51dop H77 7028 1.400 1.643 2.871 -0.3861 0.4327 -0.4507 51dop C42 7029 1.307 1.720 2.693 -0.1612 -0.2799 -0.8467 51dop H78 7030 1.285 1.816 2.742 -1.2082 -2.1831 2.7438 51dop H79 7031 1.213 1.712 2.638 -0.2434 -0.3279 -0.6993 51dop C43 7032 1.429 1.726 2.601 -0.0037 -0.6284 0.6474 51dop H80 7033 1.434 1.634 2.542 0.7162 1.4756 -2.8365 51dop H81 7034 1.519 1.753 2.656 -1.1622 1.7473 1.4914 51dop C44 7035 1.413 1.837 2.493 0.4573 0.2342 0.9943 51dop H82 7036 1.398 1.937 2.537 3.3799 0.4694 1.6397 51dop H83 7037 1.321 1.820 2.437 2.8615 -1.1427 -2.8821 51dop H84 7038 1.492 1.829 2.418 1.3274 -2.3378 2.0634 52dop C18 7039 2.497 2.847 3.603 -0.3351 0.0603 -0.1193 52dop H31 7040 2.568 2.797 3.670 1.2335 -1.7154 -2.9070 52dop H32 7041 2.514 2.954 3.614 -0.0157 0.1721 -1.5132 52dop H33 7042 2.511 2.820 3.498 1.7526 -0.9729 0.3622 52dop C17 7043 2.353 2.823 3.657 0.3964 0.0943 0.8301 52dop H29 7044 2.348 2.858 3.761 -1.8446 1.8091 0.2469 52dop H30 7045 2.281 2.892 3.612 -0.0770 0.0494 1.5049 52dop C16 7046 2.307 2.666 3.643 -0.1643 0.4133 0.0648 52dop H27 7047 2.375 2.596 3.691 -0.3322 -0.5200 -1.0107 52dop H28 7048 2.209 2.651 3.688 -1.1865 0.3061 -2.0620 52dop C15 7049 2.294 2.634 3.499 -0.5356 -0.2865 -0.0781 52dop H25 7050 2.385 2.647 3.441 -1.2177 2.4673 -0.6480 52dop H26 7051 2.266 2.528 3.503 -0.4965 -0.2686 1.1744 52dop C14 7052 2.172 2.707 3.434 0.1910 -0.5276 -0.1814 52dop H23 7053 2.097 2.734 3.508 0.1098 0.6888 -0.6670 52dop H24 7054 2.204 2.806 3.400 0.5782 -0.7013 -0.3296 52dop C13 7055 2.104 2.635 3.317 -0.7238 -0.3116 0.6125 52dop H21 7056 2.104 2.526 3.331 -0.2594 -0.6089 -1.4145 52dop H22 7057 1.999 2.664 3.310 -0.8537 -1.0258 -0.7019 52dop C12 7058 2.182 2.655 3.183 0.9203 0.6279 -0.6179 52dop H19 7059 2.192 2.763 3.166 0.6393 0.8941 0.8421 52dop H20 7060 2.280 2.611 3.204 1.3021 1.5444 -0.4331 52dop C11 7061 2.117 2.577 3.064 0.8496 0.0027 -0.3784 52dop H17 7062 2.190 2.557 2.985 1.0816 0.8110 -0.3796 52dop H18 7063 2.097 2.475 3.098 1.4913 -0.1421 -0.4125 52dop C10 7064 1.994 2.647 3.022 -0.5362 0.0998 -0.0459 52dop H16 7065 1.900 2.616 3.067 0.4556 -1.4142 1.0576 52dop C9 7066 1.989 2.753 2.937 -0.0054 -0.2691 -0.0331 52dop H15 7067 1.893 2.798 2.916 0.3032 -0.0058 -0.9379 52dop C8 7068 2.104 2.822 2.865 -0.0010 -0.1433 0.4154 52dop H13 7069 2.121 2.920 2.909 1.3448 -0.8497 1.5749 52dop H14 7070 2.195 2.763 2.878 0.3092 0.2770 0.1746 52dop C7 7071 2.086 2.819 2.711 -0.8912 1.0834 0.1241 52dop H11 7072 2.066 2.717 2.679 -0.4268 0.9470 0.2778 52dop H12 7073 1.995 2.872 2.682 -0.5475 1.8066 0.3537 52dop C6 7074 2.225 2.860 2.650 -0.8079 -0.6098 -0.4653 52dop H9 7075 2.265 2.943 2.709 -1.7925 1.2285 -2.2548 52dop H10 7076 2.300 2.782 2.665 0.3083 0.7417 1.3214 52dop C5 7077 2.216 2.905 2.503 -0.2089 0.4592 -0.6835 52dop H7 7078 2.315 2.900 2.458 0.6861 0.8955 1.1426 52dop H8 7079 2.144 2.844 2.447 1.8967 -0.9228 -2.0198 52dop C4 7080 2.171 3.056 2.497 -0.0523 0.1070 -0.0675 52dop H5 7081 2.075 3.055 2.548 -0.5151 -2.2749 -0.8724 52dop H6 7082 2.235 3.123 2.555 1.6594 -2.4979 1.2605 52dop C3 7083 2.179 3.101 2.353 -0.0823 -0.2689 0.1041 52dop H3 7084 2.281 3.080 2.319 0.4756 0.1212 1.4718 52dop H4 7085 2.113 3.042 2.290 0.4194 -1.7149 0.8779 52dop C2 7086 2.141 3.253 2.330 -0.1552 0.7209 -0.1291 52dop H1 7087 2.032 3.258 2.336 -0.3537 0.2164 -2.6565 52dop H2 7088 2.187 3.299 2.418 2.1521 -0.8693 -0.4208 52dop C1 7089 2.189 3.305 2.200 0.0305 -0.0498 0.4160 52dop O1 7090 2.259 3.241 2.120 0.3706 -1.0124 0.2990 52dop O7 7091 2.138 3.424 2.175 -0.1546 -0.5887 -0.2211 52dop C26 7092 2.180 3.502 2.061 0.4036 0.0031 -0.7912 52dop H50 7093 2.155 3.605 2.085 -1.5579 -0.9197 1.5684 52dop H51 7094 2.288 3.498 2.043 0.7406 1.2355 0.7138 52dop C25 7095 2.108 3.452 1.935 0.2189 -0.7633 0.5379 52dop C24 7096 2.124 3.564 1.823 -0.1519 0.2149 0.2257 52dop O4 7097 2.071 3.512 1.701 0.0055 -0.4095 0.2621 52dop P1 7098 2.062 3.610 1.573 -0.4393 -0.1268 -0.3942 52dop O2 7099 2.193 3.686 1.558 -0.0690 0.2804 -0.2347 52dop O3 7100 2.051 3.529 1.453 0.8271 -0.7572 0.2553 52dop O5 7101 1.933 3.699 1.599 -0.1512 -0.1706 -0.9646 52dop C23 7102 1.820 3.677 1.518 0.5242 0.1228 0.5326 52dop C19 7103 1.724 3.798 1.539 0.8247 -0.1073 0.4678 52dop N1 7104 1.674 3.816 1.685 0.2518 -0.5206 0.6365 52dop C20 7105 1.565 3.921 1.693 0.0750 -0.2708 -0.1582 52dop H36 7106 1.487 3.899 1.620 -0.4966 -3.7988 1.3381 52dop H37 7107 1.603 4.022 1.677 -0.4433 -0.1051 -0.3716 52dop H38 7108 1.526 3.924 1.795 1.3944 2.1355 0.3717 52dop C21 7109 1.782 3.857 1.784 0.7939 0.0098 0.6428 52dop H39 7110 1.844 3.933 1.736 -0.1515 0.7162 0.5012 52dop H40 7111 1.843 3.768 1.797 1.4960 0.0888 -1.6899 52dop H41 7112 1.731 3.886 1.876 1.0856 1.9679 0.2350 52dop C22 7113 1.620 3.693 1.754 -0.7895 -0.2701 0.9096 52dop H42 7114 1.511 3.689 1.745 -0.7405 -0.5112 0.4225 52dop H43 7115 1.644 3.689 1.860 -0.0204 -3.3156 0.7079 52dop H44 7116 1.656 3.599 1.712 1.5460 1.2419 -0.6336 52dop H34 7117 1.778 3.888 1.508 1.5469 -0.7885 -0.3238 52dop H35 7118 1.636 3.778 1.477 1.9212 -1.5374 -0.7144 52dop H45 7119 1.846 3.676 1.412 -1.0541 0.3687 0.1186 52dop H46 7120 1.781 3.578 1.540 0.1858 0.2234 0.3817 52dop H47 7121 2.081 3.659 1.856 0.0092 0.0108 1.0410 52dop H48 7122 2.229 3.588 1.807 -0.0848 -0.2658 -0.0569 52dop H49 7123 2.143 3.355 1.899 -1.4355 -1.7439 1.4451 52dop O6 7124 1.967 3.426 1.954 -0.4525 -0.2695 0.0392 52dop C27 7125 1.867 3.516 1.978 -0.1160 -0.3327 -0.3565 52dop O8 7126 1.884 3.634 1.980 0.3685 -0.3999 0.7226 52dop C28 7127 1.743 3.444 1.999 -0.2850 -0.3979 0.1182 52dop H52 7128 1.731 3.382 1.910 -0.1003 1.6344 -1.3928 52dop H53 7129 1.659 3.514 1.997 0.9891 1.2354 -2.7567 52dop C29 7130 1.744 3.367 2.127 0.0799 -0.1477 0.1093 52dop H54 7131 1.769 3.426 2.215 -0.3136 1.5116 -0.8457 52dop H55 7132 1.810 3.282 2.109 -0.6637 -0.9876 1.2028 52dop C30 7133 1.604 3.302 2.148 -0.4147 -0.6558 0.3104 52dop H56 7134 1.597 3.224 2.071 2.1932 -0.4671 -0.2071 52dop H57 7135 1.522 3.373 2.133 -0.0707 -0.1283 0.8875 52dop C31 7136 1.590 3.238 2.292 0.2425 -0.0855 -0.2228 52dop H58 7137 1.599 3.307 2.376 0.3305 -0.9819 0.5076 52dop H59 7138 1.680 3.177 2.298 -0.7981 -1.5200 2.1465 52dop C32 7139 1.474 3.135 2.297 -0.6208 0.1211 0.2625 52dop H60 7140 1.476 3.073 2.386 0.7668 -1.9933 -1.1592 52dop H61 7141 1.492 3.064 2.216 -0.7129 0.2139 0.1572 52dop C33 7142 1.334 3.198 2.274 0.8755 0.0762 0.4703 52dop H62 7143 1.316 3.224 2.170 0.8871 -2.0179 -0.1024 52dop H63 7144 1.325 3.285 2.338 0.4974 -0.7205 1.5372 52dop C34 7145 1.223 3.104 2.314 -0.8457 0.1105 0.2558 52dop H64 7146 1.248 3.074 2.416 -0.2527 0.5703 0.2526 52dop H65 7147 1.224 3.012 2.255 -2.4148 -1.4287 2.4410 52dop C35 7148 1.086 3.171 2.313 -0.1298 -0.3538 0.2608 52dop H66 7149 1.039 3.167 2.215 -0.0876 0.9611 0.1639 52dop C36 7150 1.023 3.229 2.414 -0.4187 -0.3500 0.4102 52dop H67 7151 0.929 3.281 2.398 -0.8528 -1.1050 0.4557 52dop C37 7152 1.078 3.256 2.556 0.6625 -0.2661 -0.7904 52dop H68 7153 1.057 3.359 2.584 -0.1418 -0.9412 1.2578 52dop H69 7154 1.187 3.244 2.559 0.9804 2.2017 1.0921 52dop C38 7155 1.027 3.156 2.663 0.2689 0.2977 0.4061 52dop H70 7156 1.049 3.054 2.630 -0.5085 0.8386 -1.9616 52dop H71 7157 0.918 3.157 2.672 0.2529 0.4219 0.1824 52dop C39 7158 1.095 3.166 2.797 0.0706 0.6371 0.1054 52dop H72 7159 1.098 3.272 2.822 -1.1149 1.1804 -1.8082 52dop H73 7160 1.201 3.142 2.797 0.3817 1.9363 1.0598 52dop C40 7161 1.022 3.072 2.902 0.6046 -0.0222 -0.5612 52dop H74 7162 1.014 2.967 2.872 0.0483 -0.3798 0.8078 52dop H75 7163 0.926 3.120 2.921 -0.6904 -2.6528 -0.0855 52dop C41 7164 1.105 3.083 3.032 0.5087 0.4746 -0.1870 52dop H76 7165 1.144 3.182 3.055 0.0553 0.1624 2.2628 52dop H77 7166 1.193 3.018 3.024 -1.2215 -2.5886 3.0514 52dop C42 7167 1.020 3.039 3.151 0.3337 0.3339 -0.4097 52dop H78 7168 0.972 2.941 3.140 0.0452 0.2187 1.5265 52dop H79 7169 0.927 3.094 3.166 0.1263 -0.2857 0.6752 52dop C43 7170 1.089 3.067 3.286 0.2093 0.0192 0.2316 52dop H80 7171 1.114 3.172 3.303 -0.2032 -0.1942 2.4756 52dop H81 7172 1.184 3.014 3.277 -1.3876 -2.7382 -2.1641 52dop C44 7173 1.012 3.015 3.409 0.4926 -0.0684 0.1637 52dop H82 7174 0.937 3.087 3.442 1.0089 1.9300 -2.6929 52dop H83 7175 1.084 3.025 3.491 0.6285 -2.3104 0.3959 52dop H84 7176 0.971 2.914 3.411 0.9502 -0.2605 1.8752 53dop C18 7177 4.135 3.320 3.447 0.6094 -0.2283 -0.4401 53dop H31 7178 4.209 3.391 3.484 -0.4094 1.2990 -1.2381 53dop H32 7179 4.067 3.369 3.377 0.1206 1.1227 0.9220 53dop H33 7180 4.192 3.243 3.395 0.9413 -0.2645 -0.0316 53dop C17 7181 4.049 3.274 3.570 0.6151 0.1855 -0.3016 53dop H29 7182 4.121 3.216 3.628 1.3022 -2.2639 -3.3213 53dop H30 7183 4.014 3.359 3.629 -1.0977 -0.6124 -0.0803 53dop C16 7184 3.918 3.197 3.531 0.5397 -0.0060 0.4909 53dop H27 7185 3.933 3.115 3.461 0.5867 0.6840 -0.3330 53dop H28 7186 3.866 3.147 3.613 -1.4342 2.0452 0.6001 53dop C15 7187 3.814 3.304 3.482 0.2246 -0.3023 -0.1653 53dop H25 7188 3.796 3.369 3.567 -0.4511 -1.5652 0.6835 53dop H26 7189 3.858 3.371 3.408 -0.3598 2.1747 1.5943 53dop C14 7190 3.684 3.244 3.432 -0.0117 0.5023 0.2221 53dop H23 7191 3.640 3.187 3.514 1.3870 0.1260 0.7440 53dop H24 7192 3.624 3.333 3.412 0.6261 1.1493 1.1046 53dop C13 7193 3.688 3.161 3.301 -0.6380 -0.7662 0.6529 53dop H21 7194 3.723 3.223 3.219 1.2625 -2.6882 -0.0552 53dop H22 7195 3.754 3.075 3.303 0.3206 -0.0376 0.8162 53dop C12 7196 3.540 3.124 3.254 0.0440 0.2958 -0.1663 53dop H19 7197 3.492 3.073 3.337 -1.3193 1.3249 -0.2959 53dop H20 7198 3.485 3.218 3.250 0.8502 0.8613 1.3883 53dop C11 7199 3.535 3.041 3.122 -0.4749 -0.8274 0.1187 53dop H17 7200 3.556 3.115 3.046 0.3322 0.3750 1.4626 53dop H18 7201 3.610 2.962 3.125 -0.0174 -0.3744 2.8177 53dop C10 7202 3.394 2.989 3.099 -0.4895 -0.5178 0.1776 53dop H16 7203 3.382 2.888 3.138 0.5126 -0.0960 1.6656 53dop C9 7204 3.290 3.058 3.050 0.7458 0.4628 -0.2470 53dop H15 7205 3.193 3.010 3.039 0.7533 0.6448 -1.1388 53dop C8 7206 3.295 3.200 2.995 0.1847 -0.6227 0.2431 53dop H13 7207 3.195 3.245 3.002 0.3876 -0.0284 -0.6083 53dop H14 7208 3.358 3.273 3.047 0.4401 0.3123 -1.3040 53dop C7 7209 3.332 3.193 2.847 -0.9228 0.1103 -0.5972 53dop H11 7210 3.436 3.162 2.835 0.7092 2.8710 3.8077 53dop H12 7211 3.265 3.125 2.793 -0.6729 -1.6379 1.1858 53dop C6 7212 3.327 3.333 2.784 -0.1627 -0.2115 0.4940 53dop H9 7213 3.233 3.381 2.813 -0.0663 -0.0131 0.4768 53dop H10 7214 3.399 3.395 2.839 0.3921 1.9466 -2.4130 53dop C5 7215 3.368 3.332 2.640 -0.1072 -0.5356 -0.3073 53dop H7 7216 3.391 3.438 2.625 1.2038 -0.6826 0.4686 53dop H8 7217 3.459 3.274 2.624 -0.6664 -2.4263 2.6419 53dop C4 7218 3.251 3.295 2.544 -0.1349 0.0715 -0.0379 53dop H5 7219 3.207 3.204 2.586 1.4197 0.6300 3.0482 53dop H6 7220 3.173 3.369 2.561 -0.4654 -0.7355 2.3292 53dop C3 7221 3.284 3.284 2.398 -0.8935 0.3932 -0.1000 53dop H3 7222 3.347 3.368 2.367 -1.4240 1.6901 2.1470 53dop H4 7223 3.344 3.194 2.385 0.1032 0.8434 1.2151 53dop C2 7224 3.151 3.259 2.321 0.0556 -0.0347 0.9062 53dop H1 7225 3.119 3.156 2.339 -0.2415 -0.1504 -0.2030 53dop H2 7226 3.066 3.319 2.354 -0.8854 -1.5017 1.2470 53dop C1 7227 3.166 3.277 2.167 0.0961 -0.7098 -0.2176 53dop O1 7228 3.169 3.380 2.100 0.7354 0.3272 -0.5846 53dop O7 7229 3.160 3.153 2.109 -0.3133 -0.0499 -0.3811 53dop C26 7230 3.136 3.141 1.969 0.4389 0.7626 -0.0972 53dop H50 7231 3.036 3.180 1.945 -0.4102 2.0049 4.4352 53dop H51 7232 3.221 3.187 1.918 1.5984 -1.0303 0.1334 53dop C25 7233 3.145 2.985 1.938 0.2230 0.0231 -0.0148 53dop C24 7234 3.123 2.951 1.790 -0.4930 -0.3670 -0.3957 53dop O4 7235 2.984 2.961 1.751 0.0018 0.1533 -1.0756 53dop P1 7236 2.958 2.897 1.607 0.4159 -0.0603 -0.2624 53dop O2 7237 2.985 2.962 1.477 -0.8039 -0.3701 0.4641 53dop O3 7238 3.004 2.758 1.599 -0.5801 -0.3426 0.0311 53dop O5 7239 2.795 2.888 1.599 -0.1886 -0.0787 -0.0409 53dop C23 7240 2.721 2.793 1.675 -0.4617 -0.2506 -0.4045 53dop C19 7241 2.564 2.814 1.673 -0.0654 0.1777 0.8043 53dop N1 7242 2.500 2.804 1.535 0.5840 0.4662 -0.8631 53dop C20 7243 2.353 2.822 1.561 0.6043 0.1681 -0.6319 53dop H36 7244 2.297 2.846 1.471 -2.2832 1.0338 1.2597 53dop H37 7245 2.326 2.903 1.628 -1.4830 -0.0033 -1.1874 53dop H38 7246 2.315 2.724 1.592 1.9366 -0.2319 -0.1837 53dop C21 7247 2.535 2.669 1.483 -0.7128 -0.7007 -0.3185 53dop H39 7248 2.486 2.661 1.386 -0.9606 -0.7683 -0.1923 53dop H40 7249 2.504 2.587 1.549 0.5561 -1.3441 -0.4766 53dop H41 7250 2.644 2.666 1.476 -0.6524 -0.1216 0.3001 53dop C22 7251 2.550 2.917 1.457 -0.1450 0.2908 -0.0360 53dop H42 7252 2.507 3.010 1.494 -0.0319 0.8472 -1.2627 53dop H43 7253 2.510 2.907 1.357 2.6140 -0.4995 -1.1441 53dop H44 7254 2.659 2.910 1.455 -0.1552 0.3107 -0.5562 53dop H34 7255 2.517 2.738 1.734 -3.0990 -1.4560 -3.1199 53dop H35 7256 2.531 2.912 1.708 -1.2983 -0.3371 1.1181 53dop H45 7257 2.749 2.690 1.655 0.3111 -0.3009 0.8520 53dop H46 7258 2.757 2.815 1.775 0.7561 2.5156 -1.3618 53dop H47 7259 3.182 3.011 1.721 -0.0625 -0.1367 0.1613 53dop H48 7260 3.156 2.848 1.778 -2.1923 -1.2140 1.5520 53dop H49 7261 3.248 2.956 1.963 -0.1947 -1.2349 0.3306 53dop O6 7262 3.064 2.910 2.027 0.2111 -0.5524 -0.2891 53dop C27 7263 3.071 2.774 2.037 0.2290 -0.5631 0.9977 53dop O8 7264 3.155 2.713 1.979 0.0576 -0.0902 -0.2916 53dop C28 7265 2.957 2.712 2.109 0.4977 -0.7197 0.0913 53dop H52 7266 2.957 2.604 2.093 -0.4886 -0.9927 1.6885 53dop H53 7267 2.860 2.740 2.069 0.9602 0.5499 -0.1696 53dop C29 7268 2.958 2.756 2.257 0.5913 0.1761 0.0730 53dop H54 7269 2.941 2.863 2.265 -1.5724 -0.0592 -0.6559 53dop H55 7270 3.050 2.729 2.309 -1.5913 -1.1417 3.7189 53dop C30 7271 2.837 2.677 2.323 0.2316 -1.0779 -0.1887 53dop H56 7272 2.833 2.582 2.270 2.2093 -1.4867 0.3120 53dop H57 7273 2.741 2.726 2.309 0.1049 -0.8851 1.2037 53dop C31 7274 2.850 2.655 2.475 -0.5324 0.0362 0.0451 53dop H58 7275 2.867 2.752 2.522 2.7376 0.0930 -1.0427 53dop H59 7276 2.945 2.603 2.487 1.0766 2.1770 -2.4438 53dop C32 7277 2.730 2.575 2.533 0.0604 0.1248 0.8759 53dop H60 7278 2.743 2.471 2.500 -2.4894 -0.1396 0.4785 53dop H61 7279 2.635 2.600 2.485 1.2355 -0.6930 -2.0832 53dop C33 7280 2.719 2.590 2.689 0.6055 0.2234 0.2940 53dop H62 7281 2.674 2.685 2.714 1.1512 -0.0756 2.6244 53dop H63 7282 2.811 2.572 2.745 -0.5401 0.5376 2.3570 53dop C34 7283 2.621 2.476 2.731 0.3917 0.9896 0.2581 53dop H64 7284 2.653 2.385 2.680 1.7875 -0.1122 2.9144 53dop H65 7285 2.514 2.494 2.718 -0.1755 -2.1944 -0.3629 53dop C35 7286 2.646 2.448 2.882 -0.4226 0.0912 0.0964 53dop H66 7287 2.696 2.355 2.906 0.1280 0.7856 1.7947 53dop C36 7288 2.602 2.517 2.989 1.0157 -0.5795 -0.3221 53dop H67 7289 2.619 2.473 3.087 1.0926 -0.8100 -0.4349 53dop C37 7290 2.521 2.650 2.976 0.0736 0.7507 -0.4685 53dop H68 7291 2.435 2.636 3.042 0.6328 -0.5577 0.0094 53dop H69 7292 2.495 2.666 2.871 -2.1167 -1.4137 -0.3520 53dop C38 7293 2.618 2.764 3.006 0.9834 -0.1646 0.2317 53dop H70 7294 2.602 2.841 2.930 0.3256 -0.5057 0.0119 53dop H71 7295 2.725 2.747 2.999 1.1548 1.1445 -0.8672 53dop C39 7296 2.580 2.821 3.138 0.4194 -0.0567 0.3935 53dop H72 7297 2.599 2.746 3.215 -0.3209 0.6214 1.2524 53dop H73 7298 2.473 2.846 3.136 -0.0608 -1.9428 -1.2037 53dop C40 7299 2.669 2.944 3.164 -0.1726 0.3269 -0.6219 53dop H74 7300 2.669 2.999 3.070 0.6156 -1.4580 -1.7300 53dop H75 7301 2.769 2.905 3.183 -1.2777 -2.9536 -0.8454 53dop C41 7302 2.625 3.036 3.285 0.4500 0.3645 0.0753 53dop H76 7303 2.683 3.127 3.273 -1.0262 1.3108 -0.1550 53dop H77 7304 2.661 2.992 3.379 -1.2219 -0.4590 0.3923 53dop C42 7305 2.469 3.072 3.296 0.0145 -0.4675 -0.3066 53dop H78 7306 2.425 2.978 3.330 2.2244 -0.8490 1.8009 53dop H79 7307 2.445 3.111 3.197 3.3677 1.7861 -0.4087 53dop C43 7308 2.460 3.173 3.411 -0.0213 -0.5393 0.0687 53dop H80 7309 2.522 3.262 3.399 -1.5454 0.8557 1.8058 53dop H81 7310 2.485 3.125 3.506 -3.1451 -0.5199 1.0504 53dop C44 7311 2.318 3.221 3.438 -0.0914 -0.7957 0.0561 53dop H82 7312 2.242 3.144 3.458 -0.5887 0.3257 2.9857 53dop H83 7313 2.277 3.282 3.357 -0.2029 -1.0793 -0.1094 53dop H84 7314 2.306 3.293 3.519 0.9081 0.3198 -0.7551 54dop C18 7315 4.328 3.536 3.858 -0.2081 -0.7315 0.5910 54dop H31 7316 4.247 3.602 3.827 0.6940 -0.1198 -0.5654 54dop H32 7317 4.396 3.593 3.922 -0.4716 0.9371 -0.5305 54dop H33 7318 4.286 3.455 3.917 -0.4799 1.0247 2.9539 54dop C17 7319 4.402 3.491 3.733 0.8624 0.6044 -0.7092 54dop H29 7320 4.334 3.439 3.666 1.9245 -0.7694 -0.7633 54dop H30 7321 4.438 3.585 3.690 -0.5035 1.2245 -0.5711 54dop C16 7322 4.523 3.405 3.766 -0.6664 0.0372 0.0575 54dop H27 7323 4.575 3.468 3.837 -1.8871 0.0122 1.0179 54dop H28 7324 4.497 3.306 3.805 -1.9190 0.6155 0.7563 54dop C15 7325 4.614 3.377 3.641 -0.3808 -0.6138 -0.0782 54dop H25 7326 4.565 3.308 3.572 -0.8645 1.3623 -1.7978 54dop H26 7327 4.618 3.472 3.587 0.4992 -0.2029 0.6834 54dop C14 7328 4.753 3.317 3.680 -0.3855 0.2367 0.6053 54dop H23 7329 4.806 3.388 3.744 1.8823 -1.4976 0.7851 54dop H24 7330 4.745 3.226 3.739 0.4475 0.1547 0.6047 54dop C13 7331 4.853 3.291 3.561 -0.0982 -0.2139 0.4594 54dop H21 7332 4.931 3.223 3.596 -0.2630 -0.8085 -0.3184 54dop H22 7333 4.789 3.243 3.488 0.6177 -2.3443 1.1454 54dop C12 7334 4.906 3.426 3.504 0.1268 0.7190 -0.1591 54dop H19 7335 4.815 3.484 3.485 0.1454 0.5155 -0.8811 54dop H20 7336 4.969 3.481 3.574 -0.2463 1.3789 -0.3307 54dop C11 7337 4.973 3.400 3.370 -0.2267 0.1824 0.3870 54dop H17 7338 5.063 3.340 3.384 1.4374 2.4680 0.0224 54dop H18 7339 4.906 3.347 3.302 -3.7861 3.2291 1.2239 54dop C10 7340 5.026 3.525 3.296 -0.1514 -0.0876 0.2918 54dop H16 7341 5.124 3.556 3.331 -0.5045 0.9499 0.4110 54dop C9 7342 4.965 3.598 3.196 -0.7596 0.5885 -0.1081 54dop H15 7343 5.023 3.685 3.165 2.2314 -1.3655 -0.4009 54dop C8 7344 4.822 3.577 3.144 0.0370 0.6788 0.1086 54dop H13 7345 4.766 3.498 3.195 -1.6222 0.6639 -1.6210 54dop H14 7346 4.762 3.668 3.152 -2.0311 -0.6169 0.1482 54dop C7 7347 4.823 3.519 3.005 -0.1874 -0.0343 0.2353 54dop H11 7348 4.881 3.592 2.948 1.9140 0.3910 2.7592 54dop H12 7349 4.882 3.428 3.012 -1.2124 -0.7538 -0.2619 54dop C6 7350 4.685 3.490 2.941 -0.2055 0.0381 0.0023 54dop H9 7351 4.635 3.410 2.996 1.0128 0.2565 1.4882 54dop H10 7352 4.618 3.576 2.941 0.5322 0.6394 -1.3036 54dop C5 7353 4.703 3.436 2.796 -0.1106 -0.0238 0.0768 54dop H7 7354 4.745 3.505 2.722 -1.8392 0.1326 -0.7958 54dop H8 7355 4.781 3.358 2.796 1.3227 1.3456 -1.0756 54dop C4 7356 4.569 3.376 2.746 0.7253 -1.0874 -0.2171 54dop H5 7357 4.515 3.322 2.824 1.6770 -1.6651 0.0638 54dop H6 7358 4.510 3.463 2.717 0.1166 -0.3846 2.7688 54dop C3 7359 4.595 3.281 2.619 -0.3626 -0.2000 -1.0240 54dop H3 7360 4.672 3.205 2.631 0.5085 0.5569 -1.7066 54dop H4 7361 4.504 3.229 2.589 -1.9047 0.9128 1.4256 54dop C2 7362 4.637 3.359 2.495 0.1225 0.4206 0.0844 54dop H1 7363 4.577 3.448 2.477 1.5180 1.4222 0.2294 54dop H2 7364 4.734 3.401 2.521 0.2143 -0.8084 1.9855 54dop C1 7365 4.663 3.276 2.375 -0.0217 -0.4598 -0.1487 54dop O1 7366 4.581 3.256 2.292 0.7038 0.2936 0.7112 54dop O7 7367 4.783 3.216 2.379 0.0570 0.3076 -0.4488 54dop C26 7368 4.829 3.139 2.260 0.5476 -0.7679 0.7333 54dop H50 7369 4.789 3.180 2.168 1.8580 -0.2720 0.3537 54dop H51 7370 4.938 3.147 2.247 0.3121 1.1337 -0.4519 54dop C25 7371 4.787 2.990 2.270 -0.0775 0.5432 -0.4579 54dop C24 7372 4.637 2.972 2.258 -0.3283 0.4759 0.1514 54dop O4 7373 4.618 2.835 2.216 0.2060 0.0736 0.4184 54dop P1 7374 4.624 2.800 2.056 0.2854 0.0881 -0.0525 54dop O2 7375 4.562 2.904 1.973 0.2563 0.9336 -0.9561 54dop O3 7376 4.759 2.792 2.001 -0.3159 0.1438 -0.7426 54dop O5 7377 4.548 2.660 2.070 0.6497 0.1053 0.3189 54dop C23 7378 4.599 2.534 2.025 0.9973 0.1497 0.3386 54dop C19 7379 4.655 2.541 1.881 -0.3815 0.1546 0.0017 54dop N1 7380 4.769 2.443 1.859 0.0315 0.4098 0.2274 54dop C20 7381 4.821 2.447 1.717 0.4556 0.6422 -0.4733 54dop H36 7382 4.742 2.407 1.653 -0.0825 0.0134 0.5553 54dop H37 7383 4.912 2.387 1.715 2.6321 3.7571 -1.2535 54dop H38 7384 4.843 2.551 1.693 -0.7057 0.9515 -0.2951 54dop C21 7385 4.720 2.305 1.891 -0.4153 0.0484 0.8142 54dop H39 7386 4.715 2.300 1.999 -3.2372 1.1411 0.8044 54dop H40 7387 4.789 2.234 1.844 -1.1177 -1.3947 1.9335 54dop H41 7388 4.619 2.295 1.851 -0.5944 1.0434 0.9822 54dop C22 7389 4.883 2.475 1.942 -0.1276 0.0389 0.4273 54dop H42 7390 4.846 2.510 2.039 -2.3589 1.5795 -0.8730 54dop H43 7391 4.944 2.557 1.902 -0.0370 0.4343 1.3580 54dop H44 7392 4.940 2.383 1.942 -1.1549 -0.7188 -2.4130 54dop H34 7393 4.576 2.518 1.809 -1.4210 0.7901 0.8944 54dop H35 7394 4.703 2.636 1.857 -0.7660 0.7200 1.3901 54dop H45 7395 4.674 2.496 2.095 0.0300 -0.4122 1.1036 54dop H46 7396 4.514 2.466 2.021 0.8361 0.3574 0.2520 54dop H47 7397 4.578 2.978 2.350 -3.8958 0.2112 -1.9225 54dop H48 7398 4.592 3.037 2.182 1.5419 -0.5637 -1.9720 54dop H49 7399 4.837 2.951 2.182 -1.0052 0.7925 -1.1086 54dop O6 7400 4.847 2.939 2.395 0.0634 0.1295 0.4966 54dop C27 7401 4.871 2.810 2.418 -0.3786 -0.1619 -0.2021 54dop O8 7402 4.857 2.724 2.330 0.0732 -0.0398 0.0167 54dop C28 7403 4.924 2.780 2.559 -0.4225 0.3498 -0.5244 54dop H52 7404 4.948 2.871 2.614 0.4020 -1.4031 2.2129 54dop H53 7405 5.022 2.737 2.536 0.2334 1.5721 -0.1209 54dop C29 7406 4.842 2.681 2.639 0.5364 0.5352 -0.4714 54dop H54 7407 4.893 2.648 2.730 0.6990 0.8262 -0.4553 54dop H55 7408 4.837 2.588 2.582 -0.8047 1.1009 -1.3078 54dop C30 7409 4.704 2.738 2.664 -0.0484 -0.2434 0.1048 54dop H56 7410 4.642 2.663 2.713 -2.0730 -0.5159 -2.6398 54dop H57 7411 4.653 2.756 2.570 0.0331 -0.6448 -0.0179 54dop C31 7412 4.700 2.868 2.748 -0.1826 0.4194 0.2863 54dop H58 7413 4.741 2.951 2.690 0.9840 -0.0435 0.4381 54dop H59 7414 4.757 2.852 2.840 -0.4480 0.8371 0.5316 54dop C32 7415 4.552 2.894 2.773 1.0517 0.1254 0.0052 54dop H60 7416 4.506 2.810 2.826 2.6782 0.2837 1.7693 54dop H61 7417 4.487 2.913 2.688 -0.1380 -3.2690 0.0012 54dop C33 7418 4.551 3.013 2.875 -0.2534 -0.1633 0.7362 54dop H62 7419 4.607 3.099 2.839 -0.2439 -0.9240 -1.2158 54dop H63 7420 4.603 2.981 2.966 0.7365 -1.6453 -0.2974 54dop C34 7421 4.410 3.037 2.923 0.7141 0.2289 -0.4741 54dop H64 7422 4.376 2.944 2.970 1.8764 0.7962 1.5762 54dop H65 7423 4.347 3.053 2.835 -2.1300 -0.4991 1.2892 54dop C35 7424 4.395 3.156 3.018 -0.5808 -0.2298 -0.2909 54dop H66 7425 4.331 3.234 2.978 -0.7427 -0.6559 -0.8765 54dop C36 7426 4.394 3.150 3.152 -0.4697 0.5157 -0.0001 54dop H67 7427 4.379 3.246 3.200 -0.7832 0.3660 0.2043 54dop C37 7428 4.440 3.034 3.238 0.5653 0.9704 0.5044 54dop H68 7429 4.516 2.985 3.177 1.3053 2.0732 0.5156 54dop H69 7430 4.352 2.969 3.241 0.7148 0.8076 1.2454 54dop C38 7431 4.497 3.067 3.375 -0.0966 0.2959 0.1098 54dop H70 7432 4.430 3.144 3.415 0.4742 2.1377 -2.2228 54dop H71 7433 4.599 3.104 3.363 0.9389 -1.1566 3.3269 54dop C39 7434 4.502 2.943 3.468 0.5410 -0.1730 -0.0839 54dop H72 7435 4.564 2.862 3.429 0.4539 -0.5538 0.5552 54dop H73 7436 4.402 2.902 3.483 0.0372 0.8101 -0.6529 54dop C40 7437 4.562 2.989 3.604 0.2973 0.9583 -0.0446 54dop H74 7438 4.488 3.056 3.648 -0.2298 1.4796 -1.6547 54dop H75 7439 4.655 3.045 3.590 -0.5851 2.1930 -1.1683 54dop C41 7440 4.591 2.865 3.702 -0.1142 -0.8403 -0.6719 54dop H76 7441 4.667 2.806 3.649 1.2529 -3.2651 3.5251 54dop H77 7442 4.504 2.801 3.717 -1.2836 1.1252 1.6093 54dop C42 7443 4.646 2.928 3.839 -0.2396 0.4915 0.1488 54dop H78 7444 4.553 2.962 3.885 -2.2979 2.7508 -4.9713 54dop H79 7445 4.718 3.009 3.823 -1.3163 1.4225 -0.0929 54dop C43 7446 4.716 2.812 3.915 0.1738 0.3551 0.0244 54dop H80 7447 4.814 2.786 3.874 0.0925 0.4752 -0.2518 54dop H81 7448 4.661 2.717 3.910 4.3585 -2.4028 1.2282 54dop C44 7449 4.735 2.855 4.060 0.4232 0.1838 0.1945 54dop H82 7450 4.740 2.774 4.134 -1.4613 0.0819 0.2427 54dop H83 7451 4.667 2.932 4.095 0.1063 0.7823 -1.6763 54dop H84 7452 4.829 2.910 4.063 1.3521 -1.3788 1.6432 55dop C18 7453 1.027 2.717 2.561 0.3126 0.1611 -0.3774 55dop H31 7454 1.013 2.811 2.614 -2.2461 -0.2947 -0.0889 55dop H32 7455 1.008 2.635 2.631 0.7466 -0.8541 -1.4024 55dop H33 7456 0.957 2.708 2.477 -0.1830 2.9536 -0.3450 55dop C17 7457 1.172 2.704 2.511 0.9508 -0.9840 -0.5410 55dop H29 7458 1.196 2.600 2.486 -2.0522 -1.6882 -0.8998 55dop H30 7459 1.168 2.767 2.423 0.9624 0.8578 0.7110 55dop C16 7460 1.271 2.773 2.611 -0.5502 -0.0571 -0.8792 55dop H27 7461 1.366 2.779 2.558 0.0024 -1.1156 -0.0249 55dop H28 7462 1.243 2.877 2.630 -0.2182 -0.0902 -0.2086 55dop C15 7463 1.276 2.699 2.746 0.3976 0.1751 -0.1000 55dop H25 7464 1.178 2.705 2.794 -0.8989 3.4100 -2.7721 55dop H26 7465 1.301 2.594 2.727 2.4484 0.6722 -0.3014 55dop C14 7466 1.385 2.748 2.841 -0.4290 -0.5754 0.5792 55dop H23 7467 1.476 2.755 2.780 1.1855 -0.6301 2.8622 55dop H24 7468 1.352 2.850 2.861 -0.0285 -0.8965 3.1856 55dop C13 7469 1.410 2.660 2.971 -0.2853 0.2515 0.0666 55dop H21 7470 1.433 2.557 2.942 -0.2347 0.4772 -0.7212 55dop H22 7471 1.493 2.704 3.027 1.2090 -0.2716 -1.6389 55dop C12 7472 1.287 2.653 3.063 -0.6261 -0.0696 -0.5060 55dop H19 7473 1.277 2.753 3.108 0.7586 -0.1662 0.0911 55dop H20 7474 1.194 2.633 3.010 -0.9134 -0.8315 0.2655 55dop C11 7475 1.316 2.551 3.176 0.5295 0.3606 -0.1978 55dop H17 7476 1.329 2.451 3.134 0.6898 0.1431 0.3591 55dop H18 7477 1.419 2.571 3.209 0.8202 1.5225 -1.6878 55dop C10 7478 1.197 2.542 3.270 -0.7426 -0.7550 0.4321 55dop H16 7479 1.224 2.576 3.370 1.9050 2.8197 -1.2881 55dop C9 7480 1.088 2.473 3.243 0.3381 -0.1310 -0.4832 55dop H15 7481 1.012 2.450 3.317 0.9365 1.8493 0.8079 55dop C8 7482 1.057 2.403 3.110 -0.1521 0.0403 0.0556 55dop H13 7483 1.120 2.436 3.026 0.3582 1.2254 0.8820 55dop H14 7484 1.073 2.296 3.128 0.2103 0.0126 -0.4077 55dop C7 7485 0.908 2.432 3.072 -0.2514 -0.0230 -0.6009 55dop H11 7486 0.891 2.358 2.993 0.5640 -0.3768 -0.4523 55dop H12 7487 0.837 2.404 3.151 0.1061 -1.0614 -0.6270 55dop C6 7488 0.882 2.576 3.021 0.0587 0.4160 0.5716 55dop H9 7489 0.903 2.658 3.090 1.2545 -0.4296 1.2323 55dop H10 7490 0.949 2.584 2.935 -1.5806 0.5327 -0.7579 55dop C5 7491 0.747 2.594 2.959 0.2654 -0.0848 1.0436 55dop H7 7492 0.727 2.537 2.868 -1.8551 0.5887 1.0339 55dop H8 7493 0.672 2.564 3.032 -1.5971 0.3831 -0.5827 55dop C4 7494 0.740 2.739 2.910 -0.2053 0.4921 -0.4152 55dop H5 7495 0.772 2.798 2.996 2.1966 -0.3846 -0.6293 55dop H6 7496 0.809 2.757 2.827 0.8277 -2.1915 -0.2142 55dop C3 7497 0.597 2.789 2.884 -0.0457 0.3034 0.1609 55dop H3 7498 0.542 2.721 2.819 -1.6928 2.2337 -0.5859 55dop H4 7499 0.548 2.804 2.981 1.2732 -0.6076 1.0030 55dop C2 7500 0.592 2.924 2.805 -0.0283 0.1429 -1.0394 55dop H1 7501 0.503 2.979 2.837 0.4401 -0.6288 1.9301 55dop H2 7502 0.679 2.978 2.841 -0.5107 0.2725 -0.0253 55dop C1 7503 0.603 2.906 2.658 0.2396 -0.1104 0.2649 55dop O1 7504 0.533 2.837 2.589 0.2967 0.0098 0.3812 55dop O7 7505 0.706 2.975 2.605 0.0482 0.1708 -0.1950 55dop C26 7506 0.732 2.971 2.459 -1.0901 0.3258 0.6969 55dop H50 7507 0.832 3.009 2.437 -1.2603 0.3287 -0.0849 55dop H51 7508 0.741 2.865 2.431 1.9251 0.9292 -1.0871 55dop C25 7509 0.627 3.046 2.377 0.0470 -0.6620 0.1832 55dop C24 7510 0.656 3.023 2.226 0.3374 0.2617 0.3314 55dop O4 7511 0.797 3.010 2.195 -0.9341 0.1810 0.1028 55dop P1 7512 0.846 2.984 2.045 -0.1243 0.0247 0.3562 55dop O2 7513 0.790 2.868 1.980 0.3090 0.4047 0.9228 55dop O3 7514 0.825 3.092 1.946 0.3163 -0.6557 0.4084 55dop O5 7515 1.002 2.957 2.063 0.3359 -0.0424 -0.0894 55dop C23 7516 1.074 2.931 1.942 0.4645 0.6721 -0.2074 55dop C19 7517 1.214 2.889 1.977 0.2966 -0.7178 0.8972 55dop N1 7518 1.238 2.745 2.001 -0.1258 -0.0064 0.9150 55dop C20 7519 1.383 2.737 2.051 -0.1314 -0.9347 -0.2183 55dop H36 7520 1.445 2.775 1.969 -0.4414 2.2360 0.8433 55dop H37 7521 1.406 2.634 2.076 2.3317 -0.1441 1.0235 55dop H38 7522 1.394 2.798 2.141 -0.5559 -1.2267 0.0347 55dop C21 7523 1.230 2.673 1.871 0.4472 -0.3625 0.3152 55dop H39 7524 1.306 2.595 1.866 -0.2710 -0.9936 -2.2337 55dop H40 7525 1.258 2.739 1.789 -1.4043 -0.4379 -0.4160 55dop H41 7526 1.129 2.638 1.849 0.5533 0.6264 -2.0797 55dop C22 7527 1.152 2.680 2.111 0.1925 0.2638 -0.0792 55dop H42 7528 1.045 2.666 2.097 0.6980 -2.2969 -2.1629 55dop H43 7529 1.165 2.735 2.205 0.6695 1.4963 -0.8436 55dop H44 7530 1.185 2.576 2.118 0.4635 0.4636 3.1146 55dop H34 7531 1.278 2.913 1.891 0.5165 0.1221 1.2855 55dop H35 7532 1.250 2.938 2.067 0.1048 -0.6611 0.9450 55dop H45 7533 1.026 2.846 1.891 -0.3946 1.2404 -0.3608 55dop H46 7534 1.071 3.018 1.876 -2.1168 1.3138 0.6582 55dop H47 7535 0.592 2.942 2.191 -1.7039 1.5261 0.9302 55dop H48 7536 0.634 3.114 2.169 2.7901 0.6560 -0.0639 55dop H49 7537 0.523 3.017 2.393 -0.6540 1.9580 0.7957 55dop O6 7538 0.646 3.186 2.402 -0.2134 -0.1446 -0.1183 55dop C27 7539 0.575 3.246 2.499 -0.2839 -0.2222 0.6042 55dop O8 7540 0.482 3.193 2.555 -0.0290 0.1218 0.0068 55dop C28 7541 0.620 3.393 2.520 -0.0769 0.0794 -0.6100 55dop H52 7542 0.545 3.464 2.485 0.3922 1.6129 1.3555 55dop H53 7543 0.712 3.412 2.465 -0.3227 0.5981 -0.8543 55dop C29 7544 0.651 3.407 2.671 -0.1077 0.2559 -0.0731 55dop H54 7545 0.701 3.315 2.702 2.6243 1.2919 -1.1135 55dop H55 7546 0.555 3.396 2.721 -0.3638 -0.0122 -0.6213 55dop C30 7547 0.726 3.537 2.708 -0.5735 0.0286 0.4278 55dop H56 7548 0.664 3.626 2.693 1.1567 1.3225 0.5145 55dop H57 7549 0.808 3.552 2.637 0.0028 -0.9656 0.8706 55dop C31 7550 0.783 3.530 2.850 0.0112 -0.0973 -0.5904 55dop H58 7551 0.831 3.433 2.863 -0.8495 -0.5561 -0.7885 55dop H59 7552 0.701 3.543 2.922 0.0052 -0.1014 -0.5953 55dop C32 7553 0.883 3.639 2.882 0.0011 0.1246 -0.1023 55dop H60 7554 0.906 3.645 2.989 0.3565 0.0174 -0.1678 55dop H61 7555 0.840 3.735 2.854 3.3223 0.8097 -3.5610 55dop C33 7556 1.015 3.611 2.804 -0.8235 0.1847 -0.2836 55dop H62 7557 0.996 3.627 2.697 1.3131 -0.9273 -0.8948 55dop H63 7558 1.053 3.510 2.820 -2.3065 -0.0756 2.1126 55dop C34 7559 1.129 3.714 2.838 -0.4092 -0.2142 -0.0410 55dop H64 7560 1.107 3.808 2.787 -0.3327 -0.7912 -1.1780 55dop H65 7561 1.215 3.670 2.788 -1.3747 -1.4107 -0.7263 55dop C35 7562 1.161 3.737 2.983 0.1206 -0.5635 0.8440 55dop H66 7563 1.184 3.645 3.036 3.3974 -1.3125 -1.5407 55dop C36 7564 1.165 3.854 3.043 0.0284 -0.0412 -1.0400 55dop H67 7565 1.187 3.853 3.149 0.8290 -0.5963 -1.2017 55dop C37 7566 1.142 3.990 2.982 -0.0679 -0.4245 -0.0165 55dop H68 7567 1.161 3.990 2.875 -1.1418 1.2004 -0.2388 55dop H69 7568 1.217 4.053 3.030 -1.7418 0.9611 0.8899 55dop C38 7569 1.001 4.052 3.022 -0.4877 0.1595 -0.2848 55dop H70 7570 0.922 3.984 2.991 0.6399 -1.3031 -0.0389 55dop H71 7571 0.993 4.151 2.976 0.8441 0.1414 -0.6133 55dop C39 7572 0.988 4.072 3.173 0.3333 -0.8810 -0.4770 55dop H72 7573 1.070 4.138 3.203 -0.5429 -0.5465 1.2872 55dop H73 7574 0.994 3.976 3.224 0.1301 0.0354 1.3469 55dop C40 7575 0.848 4.128 3.216 -0.9010 0.4802 0.0073 55dop H74 7576 0.783 4.115 3.130 1.6531 -2.5029 -1.6731 55dop H75 7577 0.854 4.237 3.231 1.6730 0.3765 0.2810 55dop C41 7578 0.790 4.074 3.348 -1.0180 0.5231 -1.1197 55dop H76 7579 0.872 4.064 3.419 -1.7120 3.4862 0.2500 55dop H77 7580 0.754 3.974 3.321 0.0721 -0.0457 -0.5202 55dop C42 7581 0.684 4.170 3.405 -0.2734 0.6392 -0.6820 55dop H78 7582 0.604 4.183 3.332 -1.2766 2.5856 0.6497 55dop H79 7583 0.727 4.268 3.424 1.9039 -0.4675 0.5070 55dop C43 7584 0.616 4.117 3.536 0.6843 0.6294 -0.3113 55dop H80 7585 0.557 4.195 3.586 -0.3068 0.5987 -1.4116 55dop H81 7586 0.697 4.084 3.602 0.1878 1.1544 0.5788 55dop C44 7587 0.520 4.007 3.507 0.0858 -0.7176 -0.1194 55dop H82 7588 0.566 3.920 3.458 -0.7170 -0.9546 -0.4759 55dop H83 7589 0.435 4.044 3.449 0.5466 1.2660 0.3908 55dop H84 7590 0.486 3.971 3.604 1.1584 -3.3102 -0.6169 56dop C18 7591 4.573 1.328 3.820 0.0956 0.6895 -0.6343 56dop H31 7592 4.495 1.378 3.762 -2.4064 -2.7196 -0.4779 56dop H32 7593 4.568 1.354 3.926 2.7897 1.4156 -0.5947 56dop H33 7594 4.549 1.222 3.818 -1.3955 0.9884 0.3307 56dop C17 7595 4.71