dop 17917 1dop C18 1 2.451 2.879 3.746 0.0780 0.0488 -0.5281 1dop H31 2 2.362 2.822 3.721 -0.4481 -1.0753 3.2805 1dop H32 3 2.454 2.864 3.854 -0.7362 0.9553 -0.3574 1dop H33 4 2.538 2.837 3.695 0.4051 -0.2590 0.2639 1dop C17 5 2.412 3.026 3.713 -0.2764 -0.7031 0.0714 1dop H29 6 2.385 3.036 3.607 -0.3995 -2.4878 -0.0976 1dop H30 7 2.327 3.058 3.773 -0.0274 1.3908 -0.5972 1dop C16 8 2.519 3.131 3.753 -0.5589 -0.3043 0.1481 1dop H27 9 2.488 3.162 3.853 -0.2629 -0.6348 0.3467 1dop H28 10 2.618 3.087 3.768 -1.4662 -1.9780 1.4328 1dop C15 11 2.521 3.252 3.654 -0.0702 0.2233 -0.7199 1dop H25 12 2.540 3.228 3.549 -1.5912 1.3934 -1.2891 1dop H26 13 2.422 3.298 3.651 0.5941 1.6751 -1.2035 1dop C14 14 2.620 3.357 3.683 -0.4147 -0.3886 -0.1463 1dop H23 15 2.718 3.310 3.684 -1.1116 -1.9187 1.0165 1dop H24 16 2.630 3.422 3.597 3.0442 -1.3000 -0.5791 1dop C13 17 2.602 3.437 3.816 -0.0459 0.1820 0.9027 1dop H21 18 2.649 3.377 3.895 -0.9159 -2.6915 -0.5958 1dop H22 19 2.661 3.529 3.815 0.9879 -0.4534 0.2326 1dop C12 20 2.460 3.483 3.847 0.1630 0.0951 -0.4852 1dop H19 21 2.404 3.519 3.761 -3.0869 0.7626 1.6979 1dop H20 22 2.397 3.399 3.880 -2.2866 0.9739 -2.5984 1dop C11 23 2.461 3.598 3.955 -0.6728 -0.3561 -0.9131 1dop H17 24 2.484 3.554 4.052 1.7337 -0.5714 -1.5361 1dop H18 25 2.535 3.676 3.940 1.3300 -1.7929 0.9865 1dop C10 26 2.325 3.665 3.958 0.5543 -0.2165 0.1116 1dop H16 27 2.251 3.617 3.895 0.2548 0.0603 0.2509 1dop C9 28 2.298 3.778 4.023 0.1173 -0.1447 -0.1688 1dop H15 29 2.196 3.815 4.025 0.2785 0.2995 0.0136 1dop C8 30 2.388 3.859 4.106 -0.1528 -0.0317 0.2685 1dop H13 31 2.493 3.851 4.077 -0.1369 2.5203 -0.6418 1dop H14 32 2.368 3.964 4.085 0.2604 -0.3581 -2.0795 1dop C7 33 2.379 3.839 4.262 0.1311 -0.5513 0.4163 1dop H11 34 2.273 3.832 4.289 -0.1080 2.6296 0.6499 1dop H12 35 2.437 3.755 4.302 0.8934 -1.4831 -2.4271 1dop C6 36 2.447 3.960 4.329 -0.0960 0.5801 -0.3362 1dop H9 37 2.551 3.963 4.296 0.0908 -2.8287 -0.3896 1dop H10 38 2.392 4.043 4.284 -3.3654 -1.0889 0.2925 1dop C5 39 2.437 3.957 4.481 0.1303 -0.4314 -0.5839 1dop H7 40 2.334 3.934 4.510 0.0283 0.4176 -0.2575 1dop H8 41 2.504 3.877 4.514 -1.4778 -1.3354 0.6220 1dop C4 42 2.479 4.096 4.541 -0.3314 0.1485 0.3281 1dop H5 43 2.573 4.118 4.491 0.2925 -2.1408 0.3855 1dop H6 44 2.407 4.176 4.519 0.6486 1.6465 2.2612 1dop C3 45 2.510 4.088 4.696 0.5307 0.1023 0.4797 1dop H3 46 2.435 4.038 4.757 1.3093 -1.5912 0.1049 1dop H4 47 2.597 4.022 4.705 -0.4667 -1.6704 -1.9445 1dop C2 48 2.551 4.224 4.753 0.1143 -0.6649 -0.0010 1dop H1 49 2.632 4.266 4.692 -0.8808 1.0962 -0.1972 1dop H2 50 2.474 4.299 4.733 1.8071 1.3425 0.5774 1dop C1 51 2.589 4.223 4.898 -0.4442 -0.9136 -0.1502 1dop O1 52 2.590 4.124 4.964 -0.3498 -0.1242 0.2940 1dop O7 53 2.630 4.345 4.937 -0.1143 -0.2604 0.4439 1dop C26 54 2.656 4.379 5.075 0.5666 0.9861 0.4494 1dop H50 55 2.567 4.403 5.133 1.3305 0.4139 1.9331 1dop H51 56 2.709 4.295 5.122 1.7779 0.8066 -1.1477 1dop C25 57 2.753 4.501 5.086 -0.4106 0.3757 0.3211 1dop C24 58 2.775 4.534 5.236 0.8941 -0.1559 0.0312 1dop O4 59 2.902 4.610 5.243 -0.4343 -0.6273 -0.3390 1dop P1 60 2.970 4.643 5.384 -0.1217 0.0880 -0.0718 1dop O2 61 2.920 4.765 5.450 -0.2342 -0.0613 0.7741 1dop O3 62 2.949 4.530 5.479 -0.4599 -0.0374 0.0114 1dop O5 63 3.120 4.660 5.338 0.2310 0.0615 -0.2339 1dop C23 64 3.231 4.649 5.435 0.4334 0.1185 0.2701 1dop C19 65 3.361 4.682 5.354 -0.2627 -0.0124 0.1807 1dop N1 66 3.488 4.666 5.436 -0.0693 -0.4139 -0.5281 1dop C20 67 3.502 4.530 5.492 -1.0958 1.1885 0.2706 1dop H36 68 3.411 4.497 5.542 -2.8179 1.5275 -2.4078 1dop H37 69 3.575 4.534 5.573 0.2800 -0.7746 -0.8035 1dop H38 70 3.523 4.457 5.414 -3.8179 0.1404 0.4177 1dop C21 71 3.472 4.760 5.559 0.1379 0.6015 -0.0019 1dop H39 72 3.427 4.856 5.532 1.1668 2.1520 3.2167 1dop H40 73 3.567 4.781 5.609 -0.6427 -0.4740 2.0418 1dop H41 74 3.404 4.704 5.622 0.1202 -0.9143 -1.3211 1dop C22 75 3.609 4.702 5.355 -0.0719 0.4742 -0.5484 1dop H42 76 3.626 4.629 5.275 2.3543 -0.4594 0.7403 1dop H43 77 3.695 4.715 5.421 0.4083 -2.0297 -0.5815 1dop H44 78 3.568 4.795 5.314 -0.8931 2.3563 4.0202 1dop H34 79 3.374 4.608 5.275 0.1100 0.9129 -0.6390 1dop H35 80 3.354 4.780 5.307 -0.1992 -0.7498 -1.4439 1dop H45 81 3.237 4.551 5.484 0.2137 -1.4606 -2.6133 1dop H46 82 3.221 4.725 5.513 -0.0371 -0.8907 1.2252 1dop H47 83 2.691 4.585 5.284 0.4090 0.7491 -1.6885 1dop H48 84 2.793 4.450 5.304 -0.8036 -0.4785 0.1180 1dop H49 85 2.851 4.480 5.042 -0.2687 1.5228 0.0455 1dop O6 86 2.681 4.610 5.011 -0.0907 -0.2222 -0.2604 1dop C27 87 2.562 4.658 5.046 -0.3446 -0.8893 0.0958 1dop O8 88 2.506 4.640 5.148 -0.0534 0.3259 0.1404 1dop C28 89 2.495 4.738 4.937 0.1584 -0.4396 -0.2508 1dop H52 90 2.415 4.790 4.991 0.5164 -0.9871 0.8509 1dop H53 91 2.559 4.808 4.884 -0.8568 0.3612 -0.4504 1dop C29 92 2.445 4.634 4.834 -0.0947 -0.2317 -0.2615 1dop H54 93 2.386 4.553 4.877 0.8383 -0.6306 0.3097 1dop H55 94 2.530 4.585 4.786 0.1022 0.0756 -0.2320 1dop C30 95 2.363 4.707 4.727 0.1603 -0.1020 0.4115 1dop H56 96 2.427 4.789 4.693 0.2489 0.1431 1.1511 1dop H57 97 2.278 4.761 4.769 -0.0473 0.6979 -0.9546 1dop C31 98 2.315 4.620 4.606 -0.5459 -0.1042 -0.0553 1dop H58 99 2.269 4.535 4.656 -1.8170 2.2128 3.0503 1dop H59 100 2.399 4.585 4.547 -0.9621 -1.5903 0.2081 1dop C32 101 2.223 4.695 4.507 -0.2062 0.5653 0.1245 1dop H60 102 2.280 4.760 4.440 -0.1707 -0.9077 -1.3454 1dop H61 103 2.163 4.758 4.572 -2.7390 -2.0146 0.4630 1dop C33 104 2.125 4.609 4.431 0.1198 -0.1974 -0.4277 1dop H62 105 2.062 4.559 4.504 1.6575 0.5310 1.5056 1dop H63 106 2.186 4.535 4.378 -1.7356 -1.9238 -0.2587 1dop C34 107 2.032 4.691 4.336 -0.0398 0.9422 -0.1967 1dop H64 108 2.093 4.744 4.262 -1.2797 0.0322 -1.9362 1dop H65 109 1.987 4.763 4.405 -1.2506 -1.4327 1.6322 1dop C35 110 1.918 4.614 4.274 0.0503 1.0824 -0.0677 1dop H66 111 1.820 4.642 4.311 0.1182 1.7433 -0.3734 1dop C36 112 1.944 4.519 4.184 0.4899 -0.6106 -0.7741 1dop H67 113 1.865 4.454 4.148 -0.3327 -0.6015 0.9091 1dop C37 114 2.081 4.477 4.132 0.4964 -1.0059 -0.0539 1dop H68 115 2.119 4.379 4.160 3.7156 -0.1235 -0.9294 1dop H69 116 2.151 4.554 4.166 0.2738 -0.7823 -0.0937 1dop C38 117 2.065 4.477 3.976 -0.5715 -0.0234 -0.2002 1dop H70 118 2.050 4.580 3.942 -2.4142 0.1571 1.0241 1dop H71 119 1.974 4.424 3.948 -0.2056 -0.8333 0.1278 1dop C39 120 2.186 4.423 3.899 0.5612 1.0045 0.3570 1dop H72 121 2.215 4.320 3.921 -1.5779 0.5422 1.2487 1dop H73 122 2.274 4.487 3.911 1.6550 -0.5436 1.1023 1dop C40 123 2.151 4.433 3.748 -0.3248 0.1795 0.1836 1dop H74 124 2.131 4.539 3.730 0.5535 0.2425 -0.4814 1dop H75 125 2.057 4.379 3.732 0.0110 -0.6230 0.8510 1dop C41 126 2.276 4.397 3.659 -0.4108 0.2067 0.2215 1dop H76 127 2.237 4.405 3.557 -3.1202 1.3547 1.2469 1dop H77 128 2.304 4.291 3.665 -0.6241 0.0908 -0.6809 1dop C42 129 2.407 4.480 3.672 0.4684 -0.3235 -0.1562 1dop H78 130 2.462 4.444 3.759 0.8758 0.4027 -0.0974 1dop H79 131 2.387 4.587 3.683 -1.1797 -0.7088 0.9129 1dop C43 132 2.499 4.475 3.550 -0.2046 0.1566 -0.6045 1dop H80 133 2.432 4.504 3.469 -0.8414 -0.2422 -0.2309 1dop H81 134 2.533 4.374 3.528 2.0565 0.4895 1.0428 1dop C44 135 2.630 4.561 3.556 0.3561 -0.1335 0.1657 1dop H82 136 2.700 4.505 3.618 -0.5412 -0.8144 0.5829 1dop H83 137 2.622 4.660 3.602 -0.4328 -0.4723 0.7783 1dop H84 138 2.665 4.566 3.453 0.8216 -2.5635 0.1532 2dop C18 139 0.253 0.048 3.884 -0.6055 0.1800 -0.3734 2dop H31 140 0.294 -0.039 3.936 -1.5516 -0.9680 -1.4941 2dop H32 141 0.153 0.079 3.916 -0.9016 -1.3097 0.2207 2dop H33 142 0.325 0.129 3.876 -1.9106 1.7381 2.1349 2dop C17 143 0.237 0.013 3.735 -0.1632 0.1154 0.1615 2dop H29 144 0.330 -0.037 3.705 -1.0554 -1.1904 -0.5181 2dop H30 145 0.165 -0.068 3.724 -1.1274 0.7928 1.2413 2dop C16 146 0.217 0.136 3.642 -0.1914 -0.0943 0.0644 2dop H27 147 0.313 0.189 3.638 -0.2639 -0.0317 -1.5169 2dop H28 148 0.201 0.105 3.538 0.6549 -0.1108 -0.0728 2dop C15 149 0.101 0.224 3.692 -0.5587 -0.3636 0.6775 2dop H25 150 0.139 0.256 3.789 -0.0012 1.2256 -0.0163 2dop H26 151 0.085 0.311 3.627 2.2555 0.8232 1.4108 2dop C14 152 -0.035 0.146 3.691 0.0776 -0.0773 0.0597 2dop H23 153 -0.047 0.102 3.592 0.7840 -0.3698 0.0916 2dop H24 154 -0.015 0.064 3.761 2.7037 1.2021 0.9462 2dop C13 155 -0.158 0.227 3.743 0.2358 -0.1135 -0.2891 2dop H21 156 -0.157 0.255 3.848 -1.0157 0.5299 -0.4249 2dop H22 157 -0.161 0.323 3.690 0.7701 -0.1466 -0.3852 2dop C12 158 -0.282 0.138 3.717 -0.4451 0.6225 0.3916 2dop H19 159 -0.288 0.111 3.611 1.8949 0.5484 0.2408 2dop H20 160 -0.285 0.052 3.783 -1.1410 1.5997 1.6685 2dop C11 161 -0.404 0.231 3.751 -1.3224 -0.0156 -0.6568 2dop H17 162 -0.395 0.274 3.851 -0.0806 -0.3233 -0.6261 2dop H18 163 -0.399 0.321 3.689 -1.0211 0.8518 0.5823 2dop C10 164 -0.538 0.164 3.735 -0.3173 0.1347 0.0831 2dop H16 165 -0.539 0.104 3.645 0.3719 0.1843 0.0312 2dop C9 166 -0.642 0.172 3.822 0.1455 -0.3764 0.3964 2dop H15 167 -0.734 0.118 3.803 -0.2739 0.2633 0.5692 2dop C8 168 -0.641 0.264 3.949 -0.6737 0.3051 -0.6104 2dop H13 169 -0.611 0.200 4.033 1.9425 0.4448 -1.3275 2dop H14 170 -0.570 0.347 3.945 -0.4472 0.4173 2.9596 2dop C7 171 -0.788 0.316 3.971 -0.0703 -0.2621 0.2483 2dop H11 172 -0.818 0.361 3.877 -2.0060 -1.1530 0.3847 2dop H12 173 -0.866 0.240 3.980 -0.0764 -0.1726 1.0012 2dop C6 174 -0.794 0.430 4.079 0.5176 0.8463 0.3002 2dop H9 175 -0.740 0.517 4.040 1.7708 -0.1025 -0.1307 2dop H10 176 -0.891 0.481 4.083 -0.4057 -0.6893 -1.0886 2dop C5 177 -0.747 0.386 4.216 -0.6047 -0.5587 -0.1593 2dop H7 178 -0.658 0.322 4.211 3.4413 4.5006 -2.0292 2dop H8 179 -0.718 0.480 4.262 0.0755 -0.2841 -1.1053 2dop C4 180 -0.864 0.335 4.292 0.3277 0.0998 -0.4785 2dop H5 181 -0.934 0.419 4.298 0.7629 0.3945 0.9272 2dop H6 182 -0.915 0.246 4.254 -1.2132 -1.2306 4.0112 2dop C3 183 -0.813 0.297 4.435 0.3830 -0.9784 -0.0486 2dop H3 184 -0.734 0.223 4.425 2.2202 0.8298 0.3939 2dop H4 185 -0.770 0.381 4.489 -1.7042 1.0581 -1.3616 2dop C2 186 -0.929 0.251 4.529 -0.0335 0.1277 -0.0489 2dop H1 187 -0.991 0.337 4.554 -0.1065 0.4353 -1.2116 2dop H2 188 -0.991 0.189 4.463 0.3098 0.2934 -0.5352 2dop C1 189 -0.876 0.179 4.653 -0.0345 0.2226 -0.0813 2dop O1 190 -0.812 0.080 4.641 -0.2173 0.0448 0.0296 2dop O7 191 -0.918 0.231 4.779 -0.2475 0.2604 -0.6645 2dop C26 192 -0.861 0.189 4.907 -0.4781 0.2975 -0.2356 2dop H50 193 -0.934 0.183 4.988 0.6055 0.7232 0.8087 2dop H51 194 -0.821 0.088 4.894 -1.5230 -0.2260 0.5128 2dop C25 195 -0.748 0.280 4.942 -0.6031 -0.5841 -0.7045 2dop C24 196 -0.773 0.428 4.893 0.5322 -0.1123 0.1836 2dop O4 197 -0.724 0.537 4.976 -0.2532 -0.3788 -0.0780 2dop P1 198 -0.781 0.561 5.126 0.0468 -0.2525 0.3238 2dop O2 199 -0.851 0.462 5.201 -0.0570 0.2083 -0.2592 2dop O3 200 -0.670 0.594 5.214 0.0257 -0.1250 -0.1121 2dop O5 201 -0.879 0.686 5.085 -0.1028 0.3396 -0.5295 2dop C23 202 -0.903 0.773 5.197 -0.7808 -0.0732 0.3912 2dop C19 203 -1.032 0.717 5.269 0.2566 0.1758 0.5057 2dop N1 204 -1.160 0.730 5.187 -0.3077 -0.1256 -0.3576 2dop C20 205 -1.277 0.674 5.268 -0.2353 0.3355 -0.6492 2dop H36 206 -1.270 0.567 5.284 1.8941 0.5214 -0.0486 2dop H37 207 -1.365 0.712 5.215 0.8523 2.7721 -0.8781 2dop H38 208 -1.286 0.717 5.368 -1.6045 -1.4377 0.0279 2dop C21 209 -1.157 0.647 5.066 -0.9046 0.3394 0.5317 2dop H39 210 -1.110 0.552 5.093 0.0029 0.7345 0.3867 2dop H40 211 -1.097 0.698 4.990 -2.6219 0.7673 -0.6051 2dop H41 212 -1.256 0.627 5.026 0.4430 -1.1673 -2.4240 2dop C22 213 -1.179 0.867 5.140 -0.3606 -0.2714 0.0453 2dop H42 214 -1.101 0.885 5.065 -1.5498 0.7770 -0.9799 2dop H43 215 -1.170 0.940 5.221 -0.0252 -0.8009 0.4940 2dop H44 216 -1.270 0.862 5.081 0.7679 0.0529 -1.8270 2dop H34 217 -1.014 0.614 5.299 0.3284 0.8953 3.2144 2dop H35 218 -1.059 0.776 5.357 -2.0771 0.3113 -0.2248 2dop H45 219 -0.811 0.777 5.256 0.5298 2.3854 -1.6210 2dop H46 220 -0.934 0.875 5.172 -2.5761 0.0113 2.6271 2dop H47 221 -0.725 0.435 4.795 1.6660 1.1124 0.7932 2dop H48 222 -0.882 0.438 4.881 0.4621 -2.0825 -1.2496 2dop H49 223 -0.714 0.293 5.045 1.0967 0.5231 -1.3494 2dop O6 224 -0.631 0.222 4.875 -0.2600 -0.4653 0.1767 2dop C27 225 -0.502 0.266 4.902 0.6062 0.8455 -0.2627 2dop O8 226 -0.483 0.360 4.978 -0.4803 0.3874 -0.2859 2dop C28 227 -0.394 0.204 4.817 0.2277 0.2501 -0.0143 2dop H52 228 -0.415 0.098 4.799 -1.0262 0.4302 0.3126 2dop H53 229 -0.312 0.203 4.889 0.1527 -2.4972 0.1292 2dop C29 230 -0.366 0.290 4.686 0.8223 0.2577 -0.1540 2dop H54 231 -0.267 0.265 4.648 0.5882 0.6566 -1.0564 2dop H55 232 -0.356 0.394 4.717 -0.5379 1.3478 -2.9771 2dop C30 233 -0.472 0.264 4.576 -0.4249 0.8360 -0.8264 2dop H56 234 -0.552 0.337 4.591 -0.6769 0.2651 0.7546 2dop H57 235 -0.522 0.173 4.609 -0.0879 0.9696 0.0837 2dop C31 236 -0.418 0.269 4.431 -0.0096 0.2354 -0.4830 2dop H58 237 -0.484 0.228 4.355 1.8852 -2.6097 -0.7470 2dop H59 238 -0.323 0.216 4.429 0.4588 1.0374 -0.0124 2dop C32 239 -0.387 0.418 4.395 0.4032 -0.6809 0.0536 2dop H60 240 -0.313 0.460 4.463 0.8005 -0.3360 -0.5856 2dop H61 241 -0.482 0.471 4.409 2.7398 3.4093 2.4407 2dop C33 242 -0.366 0.441 4.247 -0.6690 0.4495 0.4339 2dop H62 243 -0.446 0.409 4.181 1.0790 -0.6762 -1.2434 2dop H63 244 -0.290 0.369 4.215 -0.7729 0.5144 0.0436 2dop C34 245 -0.327 0.581 4.209 -0.0006 0.5426 0.0119 2dop H64 246 -0.247 0.625 4.269 -1.0715 1.9710 0.4275 2dop H65 247 -0.410 0.649 4.229 0.9677 1.8106 -0.1745 2dop C35 248 -0.296 0.596 4.061 0.6313 0.0170 -0.4942 2dop H66 249 -0.385 0.595 3.999 1.9461 0.8906 -2.5214 2dop C36 250 -0.183 0.627 3.999 -0.4084 0.6191 0.9679 2dop H67 251 -0.180 0.621 3.890 -0.4423 -0.3203 1.0053 2dop C37 252 -0.049 0.637 4.056 0.5544 -0.2394 0.3181 2dop H68 253 -0.059 0.693 4.150 1.9767 1.0942 -0.2639 2dop H69 254 0.016 0.685 3.983 1.7503 -0.0797 1.4468 2dop C38 255 0.025 0.501 4.070 -0.2857 0.0874 -0.2995 2dop H70 256 0.018 0.450 3.974 3.3010 0.6808 -0.9917 2dop H71 257 -0.030 0.444 4.145 -0.3515 -1.1176 -1.2450 2dop C39 258 0.168 0.524 4.111 0.4357 0.5271 0.1769 2dop H72 259 0.177 0.566 4.211 0.6618 -4.3128 2.4455 2dop H73 260 0.219 0.590 4.040 -1.9248 0.5581 -1.5974 2dop C40 261 0.244 0.399 4.104 -0.3680 0.2270 -0.0484 2dop H74 262 0.239 0.355 4.003 0.3435 2.2610 -1.0204 2dop H75 263 0.198 0.334 4.179 -0.7766 2.5080 1.7579 2dop C41 264 0.395 0.419 4.129 -0.7502 -0.0561 -0.1535 2dop H76 265 0.419 0.475 4.220 0.8170 0.8533 -1.0552 2dop H77 266 0.439 0.486 4.054 2.1247 -0.8476 0.6816 2dop C42 267 0.472 0.288 4.113 -0.7738 -0.3389 0.4454 2dop H78 268 0.466 0.254 4.010 -1.4914 -0.0979 0.3998 2dop H79 269 0.432 0.207 4.175 -0.6394 -0.8139 -0.0818 2dop C43 270 0.617 0.317 4.138 -0.4621 0.0894 0.2220 2dop H80 271 0.623 0.343 4.244 -0.9150 -0.3420 0.3569 2dop H81 272 0.656 0.388 4.065 3.0524 -3.1191 -1.3521 2dop C44 273 0.716 0.192 4.112 0.2825 -0.0569 -0.2780 2dop H82 274 0.812 0.216 4.158 0.7284 -1.7989 -0.2279 2dop H83 275 0.727 0.185 4.004 3.3348 0.0336 -0.0577 2dop H84 276 0.689 0.094 4.152 2.5004 -0.3158 0.7908 3dop C18 277 2.686 0.541 4.437 0.0170 -0.0948 1.0166 3dop H31 278 2.585 0.552 4.396 0.5416 0.3408 -0.1876 3dop H32 279 2.698 0.572 4.541 -2.0527 0.3166 1.1778 3dop H33 280 2.707 0.434 4.427 0.6684 -0.1111 2.3534 3dop C17 281 2.777 0.626 4.344 0.5984 0.8969 -0.1523 3dop H29 282 2.728 0.679 4.262 0.7873 -0.0757 -0.9122 3dop H30 283 2.826 0.705 4.402 4.3824 -1.0854 -0.2940 3dop C16 284 2.894 0.543 4.289 -0.2965 -0.5463 -0.5662 3dop H27 285 2.947 0.498 4.373 -1.4911 0.4342 0.7675 3dop H28 286 2.860 0.465 4.220 1.7893 -1.0428 -1.1115 3dop C15 287 2.982 0.623 4.193 -0.5316 -0.5641 0.2756 3dop H25 288 2.928 0.645 4.101 0.6708 -0.7172 -0.4861 3dop H26 289 3.012 0.717 4.239 -0.0172 -1.1414 1.1365 3dop C14 290 3.118 0.539 4.170 0.4785 -0.2038 -0.3569 3dop H23 291 3.171 0.526 4.264 1.1795 0.5113 -0.6409 3dop H24 292 3.100 0.439 4.129 -0.7480 0.1839 -0.8125 3dop C13 293 3.210 0.610 4.080 0.2786 0.1443 -0.4568 3dop H21 294 3.177 0.617 3.976 -0.8194 -0.1335 -0.1354 3dop H22 295 3.231 0.713 4.109 0.4795 -0.3093 1.0471 3dop C12 296 3.344 0.535 4.083 0.0162 -0.8231 -0.4282 3dop H19 297 3.389 0.550 4.182 0.0652 0.0403 -0.5708 3dop H20 298 3.329 0.429 4.063 1.0962 -0.9089 -0.8640 3dop C11 299 3.447 0.600 3.981 0.3945 0.0899 0.1500 3dop H17 300 3.409 0.581 3.880 -1.4334 -0.5659 0.9266 3dop H18 301 3.450 0.708 3.999 1.6891 0.2968 -1.0774 3dop C10 302 3.587 0.544 4.003 0.2986 -0.3518 0.6137 3dop H16 303 3.602 0.445 3.962 0.0678 -0.5195 0.9323 3dop C9 304 3.686 0.595 4.073 -0.4829 0.9348 -0.0353 3dop H15 305 3.778 0.540 4.092 -1.0895 0.2295 0.9677 3dop C8 306 3.687 0.731 4.140 0.0442 -0.4364 0.2465 3dop H13 307 3.785 0.777 4.127 -1.8866 3.2235 -3.6130 3dop H14 308 3.625 0.803 4.086 1.7751 0.8441 -0.1254 3dop C7 309 3.646 0.747 4.288 0.1003 -0.0717 0.2677 3dop H11 310 3.665 0.851 4.316 1.3119 0.0265 -0.8428 3dop H12 311 3.540 0.724 4.296 0.3808 -1.0209 1.7803 3dop C6 312 3.722 0.642 4.371 -0.3514 0.0610 0.1104 3dop H9 313 3.710 0.544 4.325 -1.2491 1.2068 -2.3127 3dop H10 314 3.829 0.654 4.358 -0.1622 -0.4948 1.1539 3dop C5 315 3.694 0.647 4.523 -0.1057 0.5935 -0.2687 3dop H7 316 3.777 0.601 4.576 1.2674 2.2865 -0.8614 3dop H8 317 3.686 0.752 4.551 -1.2574 0.3132 0.5281 3dop C4 318 3.556 0.583 4.557 -0.2540 0.1644 1.1158 3dop H5 319 3.472 0.636 4.511 -0.5561 -0.0846 1.3788 3dop H6 320 3.553 0.481 4.519 -1.3717 1.8460 -4.2109 3dop C3 321 3.554 0.595 4.715 0.4637 -0.1373 -1.0302 3dop H3 322 3.591 0.503 4.760 -1.0794 0.1948 1.0865 3dop H4 323 3.604 0.687 4.748 -1.4161 0.3374 0.7575 3dop C2 324 3.405 0.604 4.754 -0.2722 0.1883 -0.6733 3dop H1 325 3.365 0.685 4.693 -2.2247 1.3719 2.0032 3dop H2 326 3.340 0.517 4.745 -1.7122 1.1245 0.2372 3dop C1 327 3.381 0.652 4.899 -0.6646 -0.1261 -0.0625 3dop O1 328 3.459 0.637 4.999 0.5786 0.1707 0.1502 3dop O7 329 3.277 0.742 4.902 0.6039 0.0080 -0.0529 3dop C26 330 3.234 0.824 5.016 0.6553 0.4657 0.0174 3dop H50 331 3.140 0.870 4.985 -0.2501 -2.7776 -2.6746 3dop H51 332 3.201 0.753 5.092 -2.0983 1.2086 -0.3681 3dop C25 333 3.348 0.916 5.076 -0.3909 0.8338 0.7405 3dop C24 334 3.318 0.975 5.208 0.2012 -0.2265 -0.1082 3dop O4 335 3.193 1.051 5.202 0.0211 0.2057 -0.2372 3dop P1 336 3.108 1.099 5.325 -0.0459 -0.2400 0.3364 3dop O2 337 3.097 0.986 5.425 -0.2127 -0.8021 0.1483 3dop O3 338 3.160 1.220 5.394 0.0104 -0.4947 -0.0629 3dop O5 339 2.964 1.121 5.257 -0.1329 0.7393 0.0052 3dop C23 340 2.947 1.238 5.178 0.4104 -0.2252 -0.4814 3dop C19 341 2.794 1.224 5.142 -0.2327 -0.8765 -0.1214 3dop N1 342 2.693 1.257 5.255 0.5027 0.6435 0.5891 3dop C20 343 2.714 1.180 5.379 -0.1216 -0.6335 0.1595 3dop H36 344 2.620 1.163 5.432 0.3350 -0.7290 0.9632 3dop H37 345 2.777 1.230 5.453 -0.3301 1.0220 -0.7472 3dop H38 346 2.751 1.084 5.345 -1.8362 -1.5932 0.8559 3dop C21 347 2.553 1.234 5.202 -0.2609 -0.1531 0.2441 3dop H39 348 2.481 1.223 5.283 1.0715 -0.1686 1.4596 3dop H40 349 2.553 1.147 5.136 -0.7206 -0.7850 1.0505 3dop H41 350 2.521 1.319 5.142 0.7392 0.6560 0.8285 3dop C22 351 2.705 1.401 5.298 -0.2348 0.1916 0.3138 3dop H42 352 2.609 1.428 5.342 -1.1164 -0.1716 -1.3180 3dop H43 353 2.711 1.463 5.208 -0.8583 -0.6377 -0.3161 3dop H44 354 2.788 1.412 5.368 -0.4921 0.7080 0.5474 3dop H34 355 2.770 1.286 5.055 0.7236 2.4251 1.7779 3dop H35 356 2.769 1.120 5.121 -0.0851 -1.2863 1.5790 3dop H45 357 2.958 1.336 5.226 1.3797 0.0447 -1.2250 3dop H46 358 3.007 1.243 5.087 -1.4553 -0.1569 -1.7703 3dop H47 359 3.292 0.897 5.280 -0.5929 0.7364 0.6878 3dop H48 360 3.401 1.035 5.247 -1.2728 0.5717 2.0149 3dop H49 361 3.432 0.846 5.083 1.4169 2.9757 1.9846 3dop O6 362 3.366 1.023 4.977 -0.0784 0.2083 -0.0947 3dop C27 363 3.462 1.122 4.991 0.2428 -0.5754 1.1449 3dop O8 364 3.566 1.108 5.046 -0.4055 -0.0535 -0.0021 3dop C28 365 3.424 1.249 4.914 0.4634 -0.2741 -0.0765 3dop H52 366 3.435 1.335 4.980 -0.9754 -0.5117 0.4940 3dop H53 367 3.320 1.240 4.883 0.7566 0.4251 -1.3123 3dop C29 368 3.507 1.271 4.783 -0.4071 -0.5108 -0.3288 3dop H54 369 3.499 1.189 4.711 1.7011 -0.6735 -0.4439 3dop H55 370 3.613 1.277 4.810 -0.2033 -5.0126 0.8245 3dop C30 371 3.467 1.394 4.706 -0.0267 -0.4441 0.6537 3dop H56 372 3.475 1.484 4.768 -0.1079 0.5647 -0.7493 3dop H57 373 3.363 1.383 4.674 -0.0654 0.4069 0.4561 3dop C31 374 3.545 1.417 4.573 -0.5770 -0.6143 -0.5372 3dop H58 375 3.536 1.324 4.518 0.8992 -0.6276 -0.8070 3dop H59 376 3.649 1.441 4.597 -1.0388 0.6588 0.2635 3dop C32 377 3.490 1.525 4.481 -0.3922 -0.2806 -0.1800 3dop H60 378 3.473 1.621 4.531 -2.4099 -0.9959 0.6194 3dop H61 379 3.387 1.500 4.455 0.3258 -1.6826 -1.8878 3dop C33 380 3.577 1.544 4.354 -0.3541 -0.3676 -0.0980 3dop H62 381 3.577 1.449 4.301 0.8212 -0.7839 0.6132 3dop H63 382 3.683 1.566 4.372 0.1355 -1.2923 -1.6634 3dop C34 383 3.518 1.637 4.249 -0.1669 -0.4258 -0.6464 3dop H64 384 3.518 1.737 4.292 2.4437 -1.0307 0.9773 3dop H65 385 3.414 1.622 4.219 -0.9514 1.1483 1.0469 3dop C35 386 3.601 1.617 4.122 0.0685 0.1402 0.6752 3dop H66 387 3.630 1.518 4.087 -1.3608 0.5285 -1.8997 3dop C36 388 3.646 1.721 4.047 0.4357 -0.1776 0.0670 3dop H67 389 3.705 1.697 3.959 1.5403 -1.8083 1.2091 3dop C37 390 3.630 1.871 4.071 0.1335 0.0868 0.4394 3dop H68 391 3.544 1.885 4.137 -2.5364 0.3049 -2.8162 3dop H69 392 3.605 1.916 3.975 -0.9782 -1.2094 0.0820 3dop C38 393 3.755 1.931 4.129 0.6324 -0.0596 0.5119 3dop H70 394 3.845 1.896 4.078 -1.3735 -2.2812 -1.7831 3dop H71 395 3.780 1.886 4.225 1.9376 -2.1392 -0.7391 3dop C39 396 3.744 2.083 4.137 -0.5263 0.3822 0.3521 3dop H72 397 3.654 2.122 4.185 -1.0155 -0.2556 -0.0362 3dop H73 398 3.741 2.113 4.032 0.3536 2.4732 0.8838 3dop C40 399 3.871 2.150 4.196 -0.3211 0.0089 -0.4075 3dop H74 400 3.959 2.106 4.148 0.4743 0.5184 0.5546 3dop H75 401 3.880 2.126 4.302 1.7223 -0.4631 -0.6335 3dop C41 402 3.877 2.306 4.176 -0.8382 0.2562 0.4377 3dop H76 403 3.969 2.345 4.219 -0.0125 -2.8473 1.8127 3dop H77 404 3.792 2.342 4.234 0.1086 -1.6935 3.2980 3dop C42 405 3.866 2.345 4.024 -0.3771 0.4750 -0.0875 3dop H78 406 3.877 2.454 4.020 -0.8891 0.6925 2.6791 3dop H79 407 3.771 2.317 3.978 -0.1556 -0.8928 0.2577 3dop C43 408 3.978 2.283 3.933 0.0358 0.5873 -0.2908 3dop H80 409 3.954 2.185 3.891 -0.2562 0.8918 -0.8438 3dop H81 410 4.075 2.278 3.983 0.4802 -3.1438 -1.2207 3dop C44 411 3.994 2.366 3.802 0.0504 -0.2733 -0.6791 3dop H82 412 3.912 2.349 3.732 0.9457 -0.0689 -1.8181 3dop H83 413 4.089 2.335 3.757 0.5088 -1.2302 0.8819 3dop H84 414 3.998 2.473 3.824 0.2416 -0.7850 2.1702 4dop C18 415 0.082 0.692 3.596 0.5861 -0.2780 -0.8802 4dop H31 416 0.000 0.684 3.524 1.2876 -1.7608 -1.5494 4dop H32 417 0.035 0.665 3.691 -0.0071 1.1590 -0.7377 4dop H33 418 0.162 0.620 3.580 -0.8141 -2.2664 0.5604 4dop C17 419 0.132 0.833 3.592 -0.2281 0.0238 -0.3831 4dop H29 420 0.137 0.877 3.492 -0.6337 2.6966 0.6849 4dop H30 421 0.072 0.909 3.642 1.7634 -0.4671 3.0308 4dop C16 422 0.271 0.843 3.664 -0.1561 0.5774 0.1546 4dop H27 423 0.344 0.771 3.627 1.2429 1.6325 0.7554 4dop H28 424 0.311 0.941 3.635 4.4996 -1.3022 -0.6309 4dop C15 425 0.265 0.827 3.820 -0.6437 0.8845 1.0262 4dop H25 426 0.198 0.904 3.858 0.5260 3.5307 -1.8580 4dop H26 427 0.229 0.732 3.860 0.8923 0.0399 0.4818 4dop C14 428 0.401 0.867 3.876 -0.4188 -0.4926 0.3865 4dop H23 429 0.478 0.791 3.863 1.8586 2.0072 -1.7424 4dop H24 430 0.428 0.954 3.817 -1.0099 0.1365 1.0176 4dop C13 431 0.399 0.917 4.020 0.3206 -0.1799 -0.4544 4dop H21 432 0.480 0.984 4.047 -0.7755 1.1439 -0.3226 4dop H22 433 0.304 0.969 4.038 -1.3572 -3.0398 -0.4573 4dop C12 434 0.394 0.806 4.130 -0.2617 0.1280 -0.0572 4dop H19 435 0.289 0.774 4.131 -0.2202 -0.0510 1.5709 4dop H20 436 0.463 0.729 4.096 -2.2556 -1.3832 -0.8354 4dop C11 437 0.442 0.857 4.266 0.6936 0.0332 0.6490 4dop H17 438 0.551 0.863 4.258 0.7288 0.4049 1.3239 4dop H18 439 0.411 0.961 4.282 0.5336 0.1570 -0.3629 4dop C10 440 0.408 0.758 4.376 0.1206 -0.7705 0.9966 4dop H16 441 0.466 0.666 4.381 -0.0272 -0.8381 1.5128 4dop C9 442 0.313 0.767 4.469 1.2317 -0.5323 0.1781 4dop H15 443 0.310 0.682 4.537 3.2131 0.1390 1.1950 4dop C8 444 0.210 0.874 4.471 0.2352 -0.0144 0.2983 4dop H13 445 0.257 0.969 4.495 1.4106 -0.4685 -0.1740 4dop H14 446 0.177 0.880 4.367 2.3054 1.0534 -0.3319 4dop C7 447 0.089 0.835 4.561 0.2450 0.2165 0.0625 4dop H11 448 0.126 0.800 4.657 -0.1359 -0.6977 -0.1173 4dop H12 449 0.020 0.919 4.573 -0.3648 -0.1006 -1.0743 4dop C6 450 0.018 0.709 4.500 0.1383 -0.5821 0.3657 4dop H9 451 -0.045 0.734 4.414 -0.8112 -2.0177 0.6266 4dop H10 452 0.095 0.639 4.467 1.9767 1.3622 0.3111 4dop C5 453 -0.077 0.644 4.614 0.2722 -0.9163 -0.3104 4dop H7 454 -0.104 0.542 4.587 -1.4292 -0.7586 0.6945 4dop H8 455 -0.039 0.628 4.715 0.4974 0.7325 -0.1121 4dop C4 456 -0.210 0.729 4.630 0.8570 -0.6482 -0.5188 4dop H5 457 -0.195 0.837 4.626 2.9304 -0.8850 -0.1531 4dop H6 458 -0.273 0.699 4.545 0.9655 1.9203 -1.6046 4dop C3 459 -0.278 0.687 4.765 -0.2199 0.0352 -0.3934 4dop H3 460 -0.259 0.585 4.799 1.1940 0.9512 1.8628 4dop H4 461 -0.226 0.751 4.838 1.5734 0.9140 -2.3401 4dop C2 462 -0.425 0.724 4.771 0.3188 -0.6621 0.4778 4dop H1 463 -0.449 0.810 4.708 1.7618 -1.4467 -1.2426 4dop H2 464 -0.484 0.641 4.733 1.8964 -2.1021 1.0464 4dop C1 465 -0.457 0.741 4.914 0.5433 -0.0250 0.2694 4dop O1 466 -0.463 0.648 4.995 0.5640 0.5754 -0.1469 4dop O7 467 -0.496 0.870 4.954 0.4697 -0.2401 -0.5655 4dop C26 468 -0.541 0.899 5.087 0.0843 0.1459 -0.1409 4dop H50 469 -0.600 0.991 5.089 -0.5834 -0.1812 -2.6002 4dop H51 470 -0.612 0.820 5.111 1.4898 -1.5438 -1.2448 4dop C25 471 -0.423 0.877 5.192 0.6109 0.0754 0.2694 4dop C24 472 -0.487 0.876 5.339 -0.7964 -0.0570 -0.3784 4dop O4 473 -0.385 0.837 5.441 0.0204 -0.5265 0.1268 4dop P1 474 -0.348 0.685 5.453 -0.1537 -0.0946 0.5088 4dop O2 475 -0.409 0.602 5.351 -0.4651 -0.0929 -0.5808 4dop O3 476 -0.207 0.649 5.437 -0.1501 0.2815 -0.2308 4dop O5 477 -0.407 0.639 5.596 0.4622 0.5392 0.0761 4dop C23 478 -0.358 0.712 5.715 0.3647 0.0731 0.3383 4dop C19 479 -0.397 0.628 5.837 -0.5466 0.3427 -0.6649 4dop N1 480 -0.321 0.670 5.963 -0.3894 -0.2899 -0.8161 4dop C20 481 -0.362 0.570 6.071 -0.5799 0.3047 -0.2079 4dop H36 482 -0.340 0.470 6.031 -2.6089 0.2465 -1.3123 4dop H37 483 -0.469 0.579 6.089 -0.4789 -0.7786 1.0743 4dop H38 484 -0.298 0.591 6.157 -1.2660 0.5800 0.2422 4dop C21 485 -0.386 0.795 6.009 -0.1359 0.3281 -0.1600 4dop H39 486 -0.383 0.863 5.923 -0.3539 0.0517 -0.3853 4dop H40 487 -0.345 0.835 6.101 -3.3675 1.9807 0.7100 4dop H41 488 -0.491 0.775 6.028 -0.2344 -0.3097 -1.2767 4dop C22 489 -0.171 0.691 5.952 0.3441 0.4178 0.0255 4dop H42 490 -0.138 0.712 6.053 0.1747 1.4650 -0.1256 4dop H43 491 -0.141 0.772 5.885 0.1384 0.3233 -0.1853 4dop H44 492 -0.130 0.597 5.914 -0.0368 0.4887 -0.5825 4dop H34 493 -0.504 0.619 5.854 -0.9230 3.8256 -0.5710 4dop H35 494 -0.360 0.526 5.826 0.6981 0.6223 0.7544 4dop H45 495 -0.250 0.723 5.713 0.3931 -0.1196 -2.0757 4dop H46 496 -0.419 0.803 5.721 -2.2728 -1.4245 -1.4863 4dop H47 497 -0.536 0.970 5.366 -3.2197 0.1021 -4.4959 4dop H48 498 -0.563 0.799 5.330 -0.9295 -0.1696 1.4155 4dop H49 499 -0.373 0.781 5.182 -0.2996 -0.3595 -0.2391 4dop O6 500 -0.324 0.978 5.166 -0.0086 -0.1422 0.1800 4dop C27 501 -0.193 0.942 5.137 0.6764 -0.2061 -0.3312 4dop O8 502 -0.160 0.831 5.119 -0.1223 0.1577 -0.0243 4dop C28 503 -0.101 1.058 5.124 -0.4413 -0.6188 0.2403 4dop H52 504 -0.015 1.041 5.188 -1.1884 -1.8194 0.9565 4dop H53 505 -0.156 1.148 5.155 -0.7042 -0.7280 0.0961 4dop C29 506 -0.060 1.076 4.972 -0.1213 -0.1380 0.5121 4dop H54 507 -0.150 1.075 4.911 -0.5883 0.4079 1.1759 4dop H55 508 0.004 0.992 4.943 0.7081 -0.0737 2.0397 4dop C30 509 0.007 1.212 4.938 -0.0510 0.2139 -0.1643 4dop H56 510 0.097 1.238 4.994 -0.9010 1.4893 0.6900 4dop H57 511 -0.065 1.292 4.958 -0.6202 -0.2832 -0.1793 4dop C31 512 0.053 1.215 4.790 -0.2517 0.3763 -0.3157 4dop H58 513 0.090 1.116 4.762 -2.5522 -0.5739 -0.2358 4dop H59 514 0.122 1.298 4.779 -0.7899 0.8880 0.1216 4dop C32 515 -0.053 1.237 4.686 0.0090 -0.1158 -0.1280 4dop H60 516 -0.099 1.332 4.715 -0.1758 -0.6455 1.3657 4dop H61 517 -0.130 1.160 4.696 -1.1555 1.2246 1.8640 4dop C33 518 0.005 1.242 4.543 -0.5141 0.5320 -0.3133 4dop H62 519 0.057 1.147 4.535 -0.0026 0.8126 -0.3543 4dop H63 520 0.082 1.319 4.549 -0.8609 0.8543 0.1204 4dop C34 521 -0.104 1.269 4.439 0.5026 -0.2345 0.3011 4dop H64 522 -0.141 1.370 4.458 1.0930 0.2064 -0.8452 4dop H65 523 -0.186 1.203 4.469 1.3399 -0.9838 0.9573 4dop C35 524 -0.073 1.265 4.287 -1.6712 -0.5367 -0.5486 4dop H66 525 -0.033 1.360 4.251 2.7035 -1.6739 0.6313 4dop C36 526 -0.079 1.152 4.209 0.4426 -0.2007 -0.7992 4dop H67 527 -0.050 1.147 4.104 0.2029 -1.5219 -0.8211 4dop C37 528 -0.140 1.019 4.254 0.7227 -0.1642 -0.7267 4dop H68 529 -0.093 0.990 4.348 -0.1964 -0.2554 -0.2754 4dop H69 530 -0.109 0.941 4.185 0.0320 -3.3845 2.3081 4dop C38 531 -0.301 1.018 4.257 0.4883 0.2637 -0.1585 4dop H70 532 -0.326 1.076 4.346 1.5513 -1.1696 1.1320 4dop H71 533 -0.336 0.916 4.279 -1.4118 1.1272 1.0915 4dop C39 534 -0.358 1.060 4.125 0.2129 0.3147 0.1175 4dop H72 535 -0.294 1.142 4.092 0.3272 -0.2692 -1.1730 4dop H73 536 -0.459 1.099 4.141 -0.1043 -0.1330 -0.7529 4dop C40 537 -0.368 0.950 4.018 -0.0965 0.1539 0.5834 4dop H74 538 -0.423 0.860 4.047 -1.7223 0.1754 -2.1243 4dop H75 539 -0.266 0.915 4.006 -0.2641 -0.1342 -0.0134 4dop C41 540 -0.417 1.010 3.883 -0.2415 -0.4249 -0.3949 4dop H76 541 -0.360 1.096 3.848 -2.7526 1.0665 -1.0527 4dop H77 542 -0.515 1.055 3.902 0.5963 1.4997 -0.3960 4dop C42 543 -0.422 0.906 3.770 0.5616 -0.0848 0.0999 4dop H78 544 -0.504 0.947 3.711 -0.4425 2.2410 2.8350 4dop H79 545 -0.456 0.812 3.812 -0.3383 2.3225 5.6430 4dop C43 546 -0.281 0.886 3.708 0.0927 -0.1684 0.3545 4dop H80 547 -0.294 0.797 3.645 1.3914 1.2314 -2.0547 4dop H81 548 -0.206 0.868 3.785 0.6589 -0.4782 -0.2532 4dop C44 549 -0.239 1.003 3.617 -0.3584 0.2899 -0.0000 4dop H82 550 -0.185 1.075 3.679 -1.5143 -0.1116 1.5408 4dop H83 551 -0.327 1.048 3.572 -0.3998 -0.0420 -0.2493 4dop H84 552 -0.165 0.968 3.545 0.7083 -3.3666 2.5734 5dop C18 553 1.639 4.269 3.530 -0.2460 -0.8368 -0.2255 5dop H31 554 1.694 4.317 3.449 0.6796 0.2942 1.0377 5dop H32 555 1.712 4.239 3.605 -1.1786 0.7315 1.3644 5dop H33 556 1.575 4.345 3.576 1.9926 0.6096 0.6701 5dop C17 557 1.562 4.151 3.466 0.0917 0.3791 0.8413 5dop H29 558 1.486 4.189 3.397 0.9189 0.8421 0.1668 5dop H30 559 1.634 4.090 3.412 -0.0042 -0.8407 2.0480 5dop C16 560 1.495 4.067 3.580 0.5002 -0.4382 0.5947 5dop H27 561 1.574 4.020 3.638 -0.7474 -1.8535 1.2270 5dop H28 562 1.455 4.137 3.654 1.9891 2.5158 -1.2131 5dop C15 563 1.375 3.971 3.543 -0.0057 0.1255 0.3433 5dop H25 564 1.299 4.031 3.493 -1.2088 -0.6542 1.2037 5dop H26 565 1.415 3.891 3.480 1.2044 0.2761 0.8758 5dop C14 566 1.308 3.911 3.659 -0.1976 -0.1721 -1.2089 5dop H23 567 1.283 3.997 3.721 2.8778 -0.0023 -0.0377 5dop H24 568 1.215 3.857 3.639 0.1110 -2.4557 2.5775 5dop C13 569 1.398 3.815 3.746 -0.3682 -0.2574 0.6417 5dop H21 570 1.398 3.719 3.693 -0.9463 0.2215 -0.2489 5dop H22 571 1.501 3.848 3.757 -0.2024 -0.6094 0.1612 5dop C12 572 1.344 3.767 3.877 0.0702 -0.8931 -1.0316 5dop H19 573 1.237 3.747 3.871 -0.4565 1.4305 -0.3711 5dop H20 574 1.413 3.688 3.908 -1.1126 -1.8688 -0.8188 5dop C11 575 1.341 3.868 3.992 0.3883 0.9019 -0.2995 5dop H17 576 1.443 3.903 4.008 0.4971 1.4541 -1.9951 5dop H18 577 1.279 3.951 3.955 -0.3059 1.0744 1.1592 5dop C10 578 1.282 3.810 4.121 0.3759 0.1333 0.5603 5dop H16 579 1.213 3.727 4.105 2.9922 -1.8789 -1.2531 5dop C9 580 1.308 3.819 4.249 -0.8996 -1.0394 -0.2797 5dop H15 581 1.246 3.760 4.315 -0.6712 -2.2755 -1.1353 5dop C8 582 1.396 3.923 4.322 0.2901 0.3276 0.1063 5dop H13 583 1.450 3.865 4.398 -0.6488 -1.5328 -0.5839 5dop H14 584 1.477 3.958 4.258 1.3763 0.8292 1.6940 5dop C7 585 1.302 4.034 4.377 0.1831 0.0350 -0.2925 5dop H11 586 1.360 4.119 4.413 -0.2172 -0.0367 0.5665 5dop H12 587 1.235 4.079 4.303 0.6622 1.9636 0.3793 5dop C6 588 1.211 3.992 4.492 -0.0279 -0.1185 -0.2897 5dop H9 589 1.141 3.912 4.466 1.1162 -0.7832 -1.4236 5dop H10 590 1.266 3.959 4.581 -0.1875 0.9099 0.2127 5dop C5 591 1.124 4.112 4.541 0.1070 -0.3886 -0.3898 5dop H7 592 1.197 4.193 4.553 -0.2196 -0.1886 0.2608 5dop H8 593 1.063 4.140 4.455 0.4584 1.2619 -0.1419 5dop C4 594 1.046 4.083 4.671 0.1373 -0.0427 -0.3898 5dop H5 595 0.984 3.997 4.647 1.3144 -0.5562 -1.7269 5dop H6 596 1.113 4.066 4.756 0.7202 1.6263 -0.4623 5dop C3 597 0.952 4.198 4.700 -0.4223 0.1934 -0.6058 5dop H3 598 1.014 4.288 4.698 -0.6440 0.3419 -0.7129 5dop H4 599 0.870 4.199 4.628 -2.8810 -1.1725 1.9636 5dop C2 600 0.867 4.190 4.834 -0.3057 0.2551 -0.1163 5dop H1 601 0.783 4.257 4.821 1.7718 2.8641 -1.0335 5dop H2 602 0.820 4.094 4.856 0.5543 -0.3455 -0.8199 5dop C1 603 0.945 4.218 4.953 0.2705 -0.8636 -0.7944 5dop O1 604 1.063 4.206 4.958 0.0883 0.4675 0.2761 5dop O7 605 0.879 4.274 5.049 0.5380 0.0567 -0.0248 5dop C26 606 0.939 4.320 5.177 -0.3274 -0.5744 0.1233 5dop H50 607 0.998 4.240 5.221 1.4716 0.1125 -0.9415 5dop H51 608 1.001 4.408 5.158 -0.3127 -1.0438 -2.3289 5dop C25 609 0.838 4.366 5.287 -0.3958 -0.6452 -0.1030 5dop C24 610 0.749 4.249 5.337 -0.2891 0.2043 -0.1330 5dop O4 611 0.670 4.291 5.446 -0.6030 0.0696 -0.1521 5dop P1 612 0.575 4.191 5.529 0.1675 -0.3042 0.1676 5dop O2 613 0.622 4.052 5.522 0.5691 0.6535 -0.2098 5dop O3 614 0.588 4.228 5.670 0.1852 -0.3433 0.0508 5dop O5 615 0.431 4.209 5.473 0.1247 0.1369 0.3812 5dop C23 616 0.373 4.338 5.497 -0.1076 -0.5002 0.1233 5dop C19 617 0.232 4.337 5.432 0.4257 0.8461 0.5863 5dop N1 618 0.133 4.225 5.472 -0.5648 -0.0043 0.1779 5dop C20 619 -0.004 4.263 5.436 -0.2907 0.0510 -0.1154 5dop H36 620 -0.011 4.251 5.328 0.7843 1.0509 -0.3159 5dop H37 621 -0.031 4.359 5.480 -0.8211 -0.4065 0.5682 5dop H38 622 -0.077 4.197 5.483 0.9115 -0.6614 0.7975 5dop C21 623 0.150 4.184 5.618 0.4292 0.2675 0.2007 5dop H39 624 0.185 4.275 5.666 -1.4577 0.5438 1.1792 5dop H40 625 0.227 4.108 5.632 0.3835 0.4849 1.8129 5dop H41 626 0.053 4.177 5.669 0.4864 0.2360 0.3061 5dop C22 627 0.167 4.102 5.388 -0.4318 0.7279 0.2518 5dop H42 628 0.099 4.022 5.419 0.5324 -0.2279 -0.0393 5dop H43 629 0.270 4.073 5.406 -1.0125 -1.7774 -0.0353 5dop H44 630 0.149 4.121 5.282 -0.1350 -1.4808 -0.2513 5dop H34 631 0.194 4.435 5.461 0.5816 1.8413 -2.3208 5dop H35 632 0.225 4.345 5.324 -1.0612 0.4270 0.6301 5dop H45 633 0.365 4.352 5.605 0.4627 -2.1992 0.4113 5dop H46 634 0.443 4.412 5.459 1.3021 -3.1414 -2.9087 5dop H47 635 0.672 4.225 5.263 -0.6744 -0.6218 0.5226 5dop H48 636 0.808 4.163 5.368 -0.6869 0.0584 0.2236 5dop H49 637 0.891 4.402 5.375 -0.6328 -0.2906 -0.1047 5dop O6 638 0.754 4.474 5.234 -0.2773 0.3853 -0.2952 5dop C27 639 0.802 4.599 5.224 0.0929 -0.2713 0.0858 5dop O8 640 0.909 4.622 5.277 0.1742 0.2687 0.2773 5dop C28 641 0.718 4.698 5.146 0.1026 -0.3755 0.0074 5dop H52 642 0.744 4.798 5.182 -0.8349 0.1290 -0.6683 5dop H53 643 0.611 4.684 5.160 0.3244 -0.8478 1.3683 5dop C29 644 0.745 4.679 4.996 -0.0626 -0.2842 -0.0861 5dop H54 645 0.853 4.676 4.978 0.0359 -0.9196 0.5767 5dop H55 646 0.719 4.774 4.949 0.6625 -0.1106 -0.1500 5dop C30 647 0.659 4.567 4.941 -0.2644 -0.0796 0.4427 5dop H56 648 0.561 4.557 4.989 -0.1577 -2.8024 0.2325 5dop H57 649 0.713 4.475 4.960 3.8911 1.8792 -0.6363 5dop C31 650 0.643 4.577 4.788 -0.1459 -0.8645 -0.0465 5dop H58 651 0.590 4.672 4.773 0.1870 0.0000 3.4170 5dop H59 652 0.571 4.505 4.748 1.7665 -2.3892 -0.9003 5dop C32 653 0.779 4.576 4.713 -0.1050 0.4404 0.7048 5dop H60 654 0.829 4.482 4.732 -1.6808 -0.5507 0.1602 5dop H61 655 0.842 4.661 4.741 0.4456 0.2866 -0.0455 5dop C33 656 0.756 4.570 4.559 -0.3837 -0.3815 -0.5369 5dop H62 657 0.715 4.666 4.526 -0.1124 0.1307 0.5856 5dop H63 658 0.683 4.493 4.537 -0.8317 -0.3905 0.8781 5dop C34 659 0.890 4.554 4.492 -0.0525 -0.0050 0.0436 5dop H64 660 0.953 4.479 4.541 -1.4325 -2.5828 -1.9326 5dop H65 661 0.949 4.646 4.490 0.4431 -0.3254 -1.3516 5dop C35 662 0.858 4.515 4.353 0.5479 -0.1876 -0.7725 5dop H66 663 0.817 4.415 4.344 1.5489 -0.9084 1.8990 5dop C36 664 0.887 4.581 4.242 0.1922 -0.0207 0.2909 5dop H67 665 0.874 4.534 4.145 -2.1258 0.6957 0.1853 5dop C37 666 0.950 4.716 4.229 0.5275 -0.7169 0.6382 5dop H68 667 1.006 4.750 4.316 -1.6079 0.3333 1.6756 5dop H69 668 0.870 4.791 4.220 0.6256 -0.4113 2.1081 5dop C38 669 1.047 4.736 4.111 -0.4876 0.2682 0.0253 5dop H70 670 0.994 4.714 4.018 0.5661 3.2468 -1.4100 5dop H71 671 1.128 4.665 4.129 -2.2274 -1.2331 2.5103 5dop C39 672 1.090 4.879 4.108 -0.0367 -0.1998 0.0377 5dop H72 673 1.138 4.910 4.201 0.1346 0.3750 -0.2327 5dop H73 674 1.000 4.941 4.104 0.0758 0.0947 1.4796 5dop C40 675 1.175 4.912 3.981 0.2428 0.0510 -0.2638 5dop H74 676 1.126 4.893 3.886 -1.6154 -0.6762 0.7954 5dop H75 677 1.268 4.856 3.993 0.3197 0.3505 0.6558 5dop C41 678 1.217 5.060 3.963 -0.0719 -0.5097 0.2344 5dop H76 679 1.298 5.071 3.891 -1.3472 1.4660 -0.9876 5dop H77 680 1.263 5.092 4.057 0.7639 -1.6074 0.2270 5dop C42 681 1.100 5.162 3.928 0.3803 0.5631 -0.5100 5dop H78 682 1.146 5.260 3.941 -0.3588 0.7892 0.4632 5dop H79 683 1.018 5.153 3.999 1.8221 -0.4005 1.1071 5dop C43 684 1.058 5.147 3.780 0.0495 -0.0806 -0.4882 5dop H80 685 1.008 5.052 3.758 2.6733 -1.4803 -0.7474 5dop H81 686 1.141 5.134 3.711 0.6049 1.9655 -0.2728 5dop C44 687 0.966 5.264 3.744 -0.1895 -0.1793 -0.0761 5dop H82 688 0.955 5.264 3.635 -1.0153 0.2165 -0.0013 5dop H83 689 1.008 5.361 3.769 -1.5422 0.1318 1.0828 5dop H84 690 0.869 5.250 3.793 -0.8307 0.1163 -1.2094 6dop C18 691 0.845 4.334 3.916 0.1932 -0.1650 0.7091 6dop H31 692 0.800 4.335 4.016 2.0207 -0.5863 1.5743 6dop H32 693 0.831 4.234 3.874 3.4849 0.1209 -1.4033 6dop H33 694 0.790 4.407 3.856 0.1209 1.6446 2.8499 6dop C17 695 0.996 4.360 3.939 -0.5350 -0.1485 -0.4840 6dop H29 696 1.051 4.346 3.846 -1.3606 -1.2829 -0.8224 6dop H30 697 1.015 4.466 3.956 4.5246 -0.3016 -3.2051 6dop C16 698 1.052 4.262 4.044 -0.3002 0.2418 -0.5322 6dop H27 699 0.987 4.254 4.131 0.7683 0.2992 0.2925 6dop H28 700 1.058 4.169 3.987 0.8653 -0.0088 -0.0240 6dop C15 701 1.201 4.303 4.078 0.0768 -0.3028 0.3440 6dop H25 702 1.221 4.410 4.093 1.0538 -0.4499 0.1004 6dop H26 703 1.221 4.253 4.173 -1.5633 -2.2635 -0.2906 6dop C14 704 1.300 4.251 3.967 -0.5265 -0.4728 0.5881 6dop H23 705 1.267 4.154 3.930 -2.0703 0.4351 -0.5258 6dop H24 706 1.279 4.313 3.879 -0.5472 -1.3978 -0.0749 6dop C13 707 1.449 4.264 4.012 -0.5978 0.9429 0.1631 6dop H21 708 1.481 4.368 4.009 3.5980 -0.1881 -0.3536 6dop H22 709 1.449 4.234 4.117 -0.0520 -0.6287 -0.2654 6dop C12 710 1.540 4.179 3.916 0.3754 -0.0160 -0.1879 6dop H19 711 1.487 4.092 3.877 0.7108 0.0913 -0.8996 6dop H20 712 1.559 4.240 3.827 1.6637 -1.7340 -1.1570 6dop C11 713 1.681 4.136 3.956 0.0915 -0.4246 0.0734 6dop H17 714 1.746 4.114 3.871 -0.6496 -1.1494 -0.3231 6dop H18 715 1.728 4.227 3.995 -0.1377 0.1712 -0.9860 6dop C10 716 1.687 4.020 4.059 -0.9127 0.7520 -0.2122 6dop H16 717 1.671 3.921 4.017 1.3061 0.3263 -0.1876 6dop C9 718 1.694 4.036 4.191 0.6258 0.2370 0.0691 6dop H15 719 1.682 3.948 4.252 1.6395 0.3468 0.4399 6dop C8 720 1.714 4.178 4.257 0.1321 0.0131 -0.3808 6dop H13 721 1.680 4.266 4.200 0.2144 0.8516 0.8256 6dop H14 722 1.652 4.175 4.346 0.5667 0.7517 -0.0374 6dop C7 723 1.860 4.194 4.293 0.3353 0.0937 -0.0525 6dop H11 724 1.937 4.177 4.218 1.4225 -3.1478 1.5752 6dop H12 725 1.870 4.301 4.312 0.2298 0.1473 -0.3119 6dop C6 726 1.901 4.112 4.417 0.8580 -0.1104 0.0615 6dop H9 727 1.816 4.085 4.479 -0.4774 0.6473 -1.3628 6dop H10 728 1.954 4.024 4.381 1.5588 0.7496 -1.1210 6dop C5 729 1.994 4.190 4.510 -0.4435 0.1950 -0.4256 6dop H7 730 2.068 4.242 4.449 -1.0308 1.0009 -0.4694 6dop H8 731 1.927 4.257 4.564 -0.0294 -0.7615 1.3318 6dop C4 732 2.065 4.103 4.613 0.9335 0.2360 0.1521 6dop H5 733 1.992 4.032 4.653 0.1419 -0.3977 -2.2442 6dop H6 734 2.130 4.042 4.551 2.1676 2.3255 -0.7033 6dop C3 735 2.150 4.174 4.726 0.8074 -0.5679 0.2325 6dop H3 736 2.197 4.100 4.791 -1.6695 -2.6326 -0.1671 6dop H4 737 2.241 4.225 4.694 -0.1532 2.0404 1.3502 6dop C2 738 2.071 4.281 4.814 -1.0046 0.4530 -0.4561 6dop H1 739 2.048 4.371 4.756 2.9172 2.3630 0.6123 6dop H2 740 1.976 4.240 4.850 -1.6445 0.5050 -1.9872 6dop C1 741 2.163 4.342 4.924 0.4387 0.4091 -0.4520 6dop O1 742 2.272 4.303 4.967 -0.0131 -0.1552 0.0370 6dop O7 743 2.111 4.462 4.962 -0.4319 -0.4442 -0.1500 6dop C26 744 2.170 4.529 5.085 0.1473 0.8340 0.0188 6dop H50 745 2.179 4.450 5.160 1.0365 0.6399 -0.2780 6dop H51 746 2.274 4.555 5.061 -0.3569 2.3062 -0.6239 6dop C25 747 2.086 4.657 5.123 0.0938 -0.1016 -0.1969 6dop C24 748 1.939 4.610 5.132 -0.0529 0.3242 -0.2511 6dop O4 749 1.844 4.706 5.180 0.0539 0.0529 -0.1874 6dop P1 750 1.839 4.740 5.332 -0.0798 -0.4237 -0.0694 6dop O2 751 1.962 4.697 5.399 -0.2673 0.0155 -0.7088 6dop O3 752 1.844 4.883 5.360 0.2437 -0.0918 0.6583 6dop O5 753 1.711 4.665 5.381 -0.4174 0.0005 0.1419 6dop C23 754 1.686 4.656 5.521 -0.4784 0.7727 0.4578 6dop C19 755 1.552 4.590 5.539 -0.2040 -0.7291 0.4015 6dop N1 756 1.507 4.596 5.681 0.0528 -0.2906 -0.7336 6dop C20 757 1.475 4.739 5.728 0.0301 -0.2322 -0.1402 6dop H36 758 1.566 4.784 5.767 0.7311 -1.5790 -0.1526 6dop H37 759 1.406 4.727 5.811 -1.1342 0.8433 -0.9170 6dop H38 760 1.428 4.799 5.650 -1.6119 -0.3674 0.7067 6dop C21 761 1.617 4.546 5.778 0.1759 -0.2129 0.5741 6dop H39 762 1.694 4.623 5.772 1.9192 -1.8814 0.3123 6dop H40 763 1.657 4.451 5.743 0.9236 -0.0610 0.9949 6dop H41 764 1.594 4.548 5.885 -0.9599 -0.2041 0.3417 6dop C22 765 1.390 4.507 5.703 -0.3536 -1.0753 -0.0222 6dop H42 766 1.306 4.547 5.646 0.2621 -1.2584 -1.0962 6dop H43 767 1.354 4.509 5.806 -1.5533 0.1733 -0.4323 6dop H44 768 1.422 4.408 5.670 0.0185 -0.7718 -0.5934 6dop H34 769 1.473 4.645 5.488 -1.1519 -2.6453 -0.3147 6dop H35 770 1.544 4.487 5.502 3.1587 -1.1103 0.4427 6dop H45 771 1.772 4.609 5.569 -0.7352 -0.1783 0.0231 6dop H46 772 1.683 4.754 5.568 0.5067 0.2654 1.6508 6dop H47 773 1.902 4.580 5.034 0.8019 -3.8877 0.5195 6dop H48 774 1.930 4.518 5.190 1.1101 -0.0575 -0.6537 6dop H49 775 2.127 4.692 5.218 -1.5942 1.6134 -0.0319 6dop O6 776 2.127 4.748 5.016 0.4505 0.1426 -0.5648 6dop C27 777 2.107 4.879 5.040 0.5895 0.0746 -0.3183 6dop O8 778 2.084 4.929 5.147 0.5533 -0.0837 -0.1814 6dop C28 779 2.122 4.961 4.920 0.5265 -0.0639 0.2642 6dop H52 780 2.099 4.893 4.837 -2.2854 -1.8837 2.3339 6dop H53 781 2.225 4.996 4.924 0.1857 1.2639 -1.4999 6dop C29 782 2.029 5.084 4.925 -0.5792 -0.0093 -0.8266 6dop H54 783 2.072 5.145 5.005 0.4220 -1.4505 -0.2370 6dop H55 784 1.929 5.053 4.955 0.0029 1.2414 2.8796 6dop C30 785 2.010 5.153 4.796 -0.5033 1.1055 0.0069 6dop H56 786 1.914 5.206 4.791 -1.8499 -0.9875 1.8101 6dop H57 787 2.008 5.071 4.724 2.0658 -0.1397 1.2517 6dop C31 788 2.134 5.240 4.755 0.1478 0.4013 -0.5898 6dop H58 789 2.212 5.163 4.752 1.2175 1.4617 -0.5207 6dop H59 790 2.173 5.313 4.827 1.2609 -0.8657 0.1564 6dop C32 791 2.114 5.311 4.625 0.7094 -0.1233 0.3684 6dop H60 792 2.188 5.391 4.628 0.1440 0.3843 1.3530 6dop H61 793 2.016 5.360 4.619 0.8879 0.1640 -0.2434 6dop C33 794 2.139 5.220 4.502 -1.0109 0.4601 0.1109 6dop H62 795 2.077 5.131 4.506 2.0461 -1.7970 1.4150 6dop H63 796 2.237 5.174 4.511 -1.5811 -0.4528 2.2199 6dop C34 797 2.118 5.300 4.374 -0.5924 0.2673 0.3154 6dop H64 798 2.169 5.396 4.379 -3.2438 1.7838 0.4094 6dop H65 799 2.014 5.329 4.358 -0.2825 1.5373 0.5338 6dop C35 800 2.148 5.216 4.252 -0.1174 0.0603 0.0985 6dop H66 801 2.067 5.145 4.234 -0.1657 -0.8087 3.2499 6dop C36 802 2.254 5.220 4.173 0.1928 0.3181 -0.0825 6dop H67 803 2.252 5.156 4.085 -2.6758 2.6996 -1.9293 6dop C37 804 2.376 5.308 4.193 0.1136 -0.5870 0.0055 6dop H68 805 2.447 5.255 4.257 -0.0030 1.3325 1.8036 6dop H69 806 2.365 5.404 4.242 0.3921 -1.6832 2.3599 6dop C38 807 2.443 5.333 4.055 -0.0550 0.3340 0.2120 6dop H70 808 2.374 5.395 3.998 1.0943 2.5549 1.1048 6dop H71 809 2.464 5.237 4.007 1.6512 0.4728 0.6144 6dop C39 810 2.578 5.406 4.085 -0.5733 -0.1707 -0.0408 6dop H72 811 2.635 5.346 4.157 -2.0046 -1.6677 -0.1209 6dop H73 812 2.553 5.501 4.133 -3.8463 -0.6893 -0.5200 6dop C40 813 2.659 5.434 3.953 0.1465 -0.0198 0.2192 6dop H74 814 2.725 5.517 3.977 -0.7002 0.5567 0.5834 6dop H75 815 2.597 5.450 3.865 -0.8929 0.0377 0.9465 6dop C41 816 2.751 5.316 3.926 0.2286 0.2010 -0.5201 6dop H76 817 2.692 5.229 3.954 -1.6263 0.9768 -1.8369 6dop H77 818 2.840 5.331 3.988 -0.0850 1.1778 -0.2983 6dop C42 819 2.806 5.309 3.781 0.1434 -0.1602 -0.4693 6dop H78 820 2.874 5.394 3.778 -0.5690 0.4084 -2.5139 6dop H79 821 2.731 5.331 3.704 -1.2895 3.7272 1.7567 6dop C43 822 2.874 5.173 3.756 -0.2428 -0.3018 -0.0378 6dop H80 823 2.799 5.095 3.767 0.4995 -0.8874 1.0934 6dop H81 824 2.956 5.155 3.826 3.6807 2.5632 -3.3922 6dop C44 825 2.930 5.170 3.614 -0.1570 0.8037 0.1740 6dop H82 826 3.038 5.176 3.623 0.2284 -1.8814 -1.4471 6dop H83 827 2.887 5.255 3.560 1.4021 1.9429 0.6704 6dop H84 828 2.898 5.080 3.562 1.3760 0.3519 -0.0124 7dop C18 829 3.556 4.757 3.378 0.1357 -0.1469 -0.6950 7dop H31 830 3.608 4.674 3.426 2.2911 2.1577 1.1870 7dop H32 831 3.611 4.801 3.295 2.4859 0.7925 1.2479 7dop H33 832 3.465 4.714 3.336 0.4964 -1.1258 -0.4885 7dop C17 833 3.532 4.856 3.497 0.0262 0.5629 0.8541 7dop H29 834 3.630 4.884 3.537 1.1213 -0.3445 -1.0759 7dop H30 835 3.474 4.936 3.452 -1.3471 -0.6866 0.3417 7dop C16 836 3.450 4.792 3.611 0.3194 -0.7527 0.3400 7dop H27 837 3.353 4.755 3.575 0.1040 -0.1051 0.2447 7dop H28 838 3.499 4.705 3.654 -0.2786 -0.3562 1.8840 7dop C15 839 3.427 4.895 3.723 -0.2398 0.3316 0.1668 7dop H25 840 3.397 4.847 3.816 1.9591 1.3094 1.4687 7dop H26 841 3.525 4.930 3.757 -0.0683 -0.4687 0.4994 7dop C14 842 3.343 5.015 3.682 0.3380 -0.2899 -0.0414 7dop H23 843 3.395 5.083 3.614 -0.9044 0.1431 -0.6096 7dop H24 844 3.258 4.976 3.625 0.1035 0.0832 0.0528 7dop C13 845 3.271 5.093 3.801 -0.1298 -0.6113 0.2080 7dop H21 846 3.346 5.164 3.837 0.1022 0.3102 -1.9164 7dop H22 847 3.185 5.151 3.766 -0.7738 -0.4208 2.0170 7dop C12 848 3.227 5.007 3.928 0.1901 0.8702 0.3204 7dop H19 849 3.150 4.950 3.877 0.6766 1.7421 -1.4595 7dop H20 850 3.306 4.944 3.971 -0.9347 -0.9768 -0.2047 7dop C11 851 3.169 5.098 4.040 -0.0162 -0.4978 -0.2606 7dop H17 852 3.248 5.170 4.064 0.9775 -1.4751 -0.5021 7dop H18 853 3.087 5.161 4.005 0.8025 0.6831 -0.1111 7dop C10 854 3.131 5.014 4.159 0.6669 0.0329 -0.1140 7dop H16 855 3.212 4.957 4.204 1.8522 1.9624 0.3500 7dop C9 856 3.008 5.000 4.216 0.2398 0.4880 -0.2053 7dop H15 857 2.920 5.054 4.184 -1.0377 -0.2999 1.7917 7dop C8 858 2.976 4.913 4.328 -0.3920 -0.1283 -0.1493 7dop H13 859 2.886 4.953 4.374 0.4623 0.0169 1.4565 7dop H14 860 2.943 4.813 4.299 -1.5618 -0.1996 1.3483 7dop C7 861 3.087 4.918 4.440 0.1456 -0.2613 0.3517 7dop H11 862 3.056 4.842 4.512 0.6356 1.4074 2.4085 7dop H12 863 3.182 4.879 4.402 -1.2918 -2.6541 -1.0245 7dop C6 864 3.099 5.052 4.516 0.1130 0.3252 -0.3634 7dop H9 865 3.159 5.029 4.604 -3.9475 -1.5140 2.2163 7dop H10 866 3.131 5.139 4.458 -3.6167 0.3922 -2.6991 7dop C5 867 2.965 5.095 4.583 -0.7173 -0.2642 -0.5996 7dop H7 868 2.887 5.098 4.508 -0.5898 0.9425 -0.7064 7dop H8 869 2.942 5.015 4.655 -0.1276 0.0646 -0.0308 7dop C4 870 2.992 5.227 4.665 -0.2621 0.3412 0.3550 7dop H5 871 3.009 5.316 4.604 1.9257 0.5500 1.1759 7dop H6 872 2.898 5.250 4.716 -0.5502 2.1882 -0.9263 7dop C3 873 3.096 5.224 4.781 -0.6827 -0.0937 -0.0596 7dop H3 874 3.081 5.135 4.844 -0.4207 -1.4548 -1.8475 7dop H4 875 3.193 5.217 4.733 -0.4249 -1.8778 0.6559 7dop C2 876 3.094 5.364 4.849 -0.2609 -0.1996 0.3283 7dop H1 877 3.181 5.376 4.914 1.1562 -1.4060 -1.2486 7dop H2 878 3.105 5.434 4.767 0.7075 -1.7791 -0.9437 7dop C1 879 2.978 5.387 4.945 -0.1462 0.2270 0.1478 7dop O1 880 2.926 5.295 5.009 0.3006 -0.0982 0.2675 7dop O7 881 2.946 5.519 4.964 -0.3408 0.4609 0.3879 7dop C26 882 2.847 5.552 5.066 0.0330 -0.3858 0.4647 7dop H50 883 2.760 5.486 5.063 0.8029 -1.4007 -2.1963 7dop H51 884 2.883 5.538 5.169 -2.4755 0.4120 1.5306 7dop C25 885 2.826 5.699 5.056 0.4083 -0.1397 -0.7219 7dop C24 886 2.791 5.752 5.198 -0.2745 0.1221 0.3598 7dop O4 887 2.676 5.691 5.249 -0.7460 -0.3898 0.1154 7dop P1 888 2.638 5.711 5.404 0.2555 -0.0048 -0.8836 7dop O2 889 2.679 5.841 5.467 0.2897 -0.3200 -0.5250 7dop O3 890 2.492 5.708 5.418 0.0447 -0.6282 0.0851 7dop O5 891 2.706 5.585 5.464 -0.3264 0.3376 -0.3488 7dop C23 892 2.654 5.519 5.583 -0.6653 0.1574 -0.8564 7dop C19 893 2.668 5.621 5.700 0.0155 0.2751 0.4556 7dop N1 894 2.634 5.565 5.833 -0.3841 0.3798 0.8237 7dop C20 895 2.647 5.671 5.939 -1.2183 -0.9627 -0.2308 7dop H36 896 2.596 5.765 5.913 0.4910 -0.3085 -1.3871 7dop H37 897 2.754 5.687 5.927 -1.4982 1.8311 0.2801 7dop H38 898 2.616 5.636 6.037 0.9623 -1.7653 0.2253 7dop C21 899 2.713 5.447 5.874 0.0466 0.6571 0.1211 7dop H39 900 2.819 5.474 5.863 0.0659 0.8106 0.6461 7dop H40 901 2.705 5.362 5.807 2.3179 -0.0031 0.5937 7dop H41 902 2.690 5.427 5.979 2.6505 -1.0192 0.4818 7dop C22 903 2.488 5.538 5.845 0.8562 0.3307 0.3767 7dop H42 904 2.453 5.631 5.801 0.7654 0.6700 1.1518 7dop H43 905 2.463 5.526 5.951 0.2302 0.2799 0.2286 7dop H44 906 2.476 5.449 5.782 3.1201 0.3452 -0.1504 7dop H34 907 2.774 5.646 5.700 -0.4753 2.5694 0.0386 7dop H35 908 2.601 5.705 5.680 -0.1686 0.9763 3.5045 7dop H45 909 2.550 5.488 5.571 -0.9279 1.1628 -1.3659 7dop H46 910 2.719 5.432 5.589 -0.0679 0.6328 -0.2043 7dop H47 911 2.873 5.734 5.268 -0.3401 1.0443 0.6869 7dop H48 912 2.767 5.859 5.203 1.9438 0.6607 0.4215 7dop H49 913 2.914 5.748 5.015 0.4818 0.1707 -0.1905 7dop O6 914 2.707 5.713 4.970 -0.0840 0.0145 0.7441 7dop C27 915 2.694 5.837 4.913 -0.8848 -0.1729 -0.6447 7dop O8 916 2.781 5.923 4.912 -0.4567 0.3555 0.0939 7dop C28 917 2.559 5.858 4.846 0.1138 0.3242 -0.1826 7dop H52 918 2.550 5.966 4.837 2.5791 0.6151 0.0825 7dop H53 919 2.475 5.832 4.911 -1.2593 -0.8142 -2.3091 7dop C29 920 2.544 5.795 4.701 0.5413 -0.7408 -0.5124 7dop H54 921 2.536 5.687 4.710 0.5711 -0.7873 -1.0011 7dop H55 922 2.633 5.827 4.647 1.6633 2.8870 3.0076 7dop C30 923 2.414 5.836 4.623 -0.7020 0.4275 0.2542 7dop H56 924 2.440 5.934 4.583 -0.5893 0.7262 1.0395 7dop H57 925 2.327 5.821 4.687 0.0826 -1.5624 0.9494 7dop C31 926 2.401 5.743 4.500 0.2016 0.5224 -0.5150 7dop H58 927 2.349 5.653 4.531 -2.6501 0.7546 -4.0114 7dop H59 928 2.493 5.713 4.449 0.7986 0.5727 0.5031 7dop C32 929 2.312 5.805 4.394 0.0346 -0.0174 -0.2105 7dop H60 930 2.355 5.899 4.358 -1.3086 0.7298 0.0634 7dop H61 931 2.215 5.822 4.442 0.2397 1.3781 -0.2573 7dop C33 932 2.291 5.703 4.279 0.2207 0.6046 -0.0906 7dop H62 933 2.238 5.611 4.305 -1.2009 0.8721 -1.8995 7dop H63 934 2.390 5.669 4.246 0.4029 0.5655 0.4828 7dop C34 935 2.225 5.769 4.157 0.0709 0.0901 0.0153 7dop H64 936 2.237 5.708 4.067 0.0305 0.0234 0.0541 7dop H65 937 2.273 5.864 4.132 -0.8476 0.4435 -0.4392 7dop C35 938 2.083 5.796 4.176 0.1491 -0.0505 -0.1428 7dop H66 939 2.056 5.893 4.216 -0.0437 -0.5102 0.8612 7dop C36 940 1.986 5.709 4.160 0.6922 -0.0641 -0.4342 7dop H67 941 1.880 5.733 4.169 0.9376 0.6380 0.8414 7dop C37 942 2.003 5.561 4.117 0.2294 -0.0138 0.5331 7dop H68 943 1.946 5.494 4.182 -1.9473 0.5226 -0.7222 7dop H69 944 2.104 5.520 4.125 0.9699 1.9295 2.0380 7dop C38 945 1.947 5.522 3.974 0.8607 -0.2990 -0.6322 7dop H70 946 2.013 5.581 3.910 2.6914 -2.1279 -0.5380 7dop H71 947 1.847 5.563 3.961 1.1767 1.7354 2.3366 7dop C39 948 1.941 5.367 3.952 0.6840 -0.0186 0.3910 7dop H72 949 1.880 5.324 4.033 0.3626 -1.7209 -0.7002 7dop H73 950 2.043 5.334 3.970 1.0349 0.8059 -0.0503 7dop C40 951 1.884 5.318 3.814 -0.1489 0.2370 -0.5478 7dop H74 952 1.943 5.351 3.729 -0.9750 -0.1454 -1.2815 7dop H75 953 1.784 5.360 3.799 -1.0338 -1.4687 0.2941 7dop C41 954 1.873 5.163 3.823 -0.3303 0.5612 -0.0426 7dop H76 955 1.805 5.120 3.749 -0.2152 -2.5437 1.4712 7dop H77 956 1.828 5.126 3.916 -1.8885 -0.6213 -1.2242 7dop C42 957 2.011 5.097 3.810 -0.1115 -0.0191 0.4570 7dop H78 958 2.081 5.119 3.890 -0.2956 -0.8183 0.8481 7dop H79 959 2.062 5.136 3.721 2.7074 -2.4791 0.8295 7dop C43 960 2.011 4.943 3.799 -0.1873 -0.9782 -0.0799 7dop H80 961 2.110 4.906 3.770 -0.3747 -1.3311 -0.2756 7dop H81 962 1.935 4.910 3.728 -1.3530 1.3540 -0.0049 7dop C44 963 1.975 4.880 3.933 -0.0768 0.3338 0.8538 7dop H82 964 1.868 4.884 3.956 -0.4883 1.2705 -1.0135 7dop H83 965 2.022 4.931 4.017 0.6118 -0.8299 1.1857 7dop H84 966 1.998 4.774 3.938 2.4770 0.8671 1.5655 8dop C18 967 3.294 0.842 3.501 -0.1544 -0.2862 0.1913 8dop H31 968 3.293 0.848 3.392 3.5579 -2.3404 -0.1482 8dop H32 969 3.200 0.798 3.535 0.6845 -0.5488 2.2839 8dop H33 970 3.377 0.777 3.531 0.0805 1.4478 3.7802 8dop C17 971 3.323 0.985 3.559 -0.4594 0.2039 0.6160 8dop H29 972 3.422 1.010 3.520 -0.6425 -1.7101 -1.2027 8dop H30 973 3.265 1.062 3.508 1.2102 1.1371 0.0823 8dop C16 974 3.301 0.998 3.710 -0.0979 0.9429 -0.5260 8dop H27 975 3.350 0.916 3.763 1.0816 -0.1317 -3.1042 8dop H28 976 3.348 1.093 3.736 1.2658 -0.0495 0.8376 8dop C15 977 3.150 0.998 3.749 -0.2675 0.8101 -0.0699 8dop H25 978 3.104 1.091 3.714 -3.1875 -1.1953 -2.0236 8dop H26 979 3.091 0.922 3.698 -1.3782 -0.1093 2.4351 8dop C14 980 3.139 0.989 3.902 1.0533 0.7400 0.2195 8dop H23 981 3.196 0.905 3.943 0.8910 1.2520 1.5320 8dop H24 982 3.189 1.081 3.932 0.1181 1.2576 0.2062 8dop C13 983 2.990 0.986 3.944 -0.2871 0.4916 -0.4870 8dop H21 984 2.952 1.071 3.887 0.2242 0.7935 -0.3726 8dop H22 985 2.932 0.899 3.912 -0.4102 0.3868 0.0165 8dop C12 986 2.961 0.999 4.095 0.0861 -0.2134 -0.5522 8dop H19 987 2.989 0.904 4.141 0.6181 -0.4790 -1.3883 8dop H20 988 3.030 1.075 4.133 -0.1210 -0.5878 0.6185 8dop C11 989 2.814 1.034 4.125 -0.0180 -0.8918 -0.4194 8dop H17 990 2.758 0.959 4.067 0.9471 -1.7452 -0.2863 8dop H18 991 2.781 1.012 4.227 -0.4692 -1.9975 -0.7846 8dop C10 992 2.788 1.176 4.090 -0.0731 -0.4134 -0.2954 8dop H16 993 2.769 1.191 3.984 -0.8360 0.6099 -0.0386 8dop C9 994 2.791 1.283 4.169 1.1226 0.1838 0.2449 8dop H15 995 2.762 1.378 4.125 1.9661 0.6572 0.7019 8dop C8 996 2.814 1.281 4.320 -0.7212 -0.2296 0.1149 8dop H13 997 2.857 1.186 4.351 0.4163 -0.0786 -0.8895 8dop H14 998 2.883 1.364 4.337 -0.3189 -0.1326 -1.6975 8dop C7 999 2.686 1.309 4.396 0.3273 -0.2770 0.1695 8dop H11 1000 2.638 1.400 4.357 -1.2953 -0.6734 1.1625 8dop H12 1001 2.609 1.235 4.370 0.2292 0.8540 -3.3839 8dop C6 1002 2.704 1.330 4.551 -0.0175 -0.4660 -0.2007 8dop H9 1003 2.746 1.240 4.596 0.3859 0.0408 0.4709 8dop H10 1004 2.785 1.402 4.566 2.8312 -3.6191 0.8683 8dop C5 1005 2.579 1.376 4.626 0.2940 0.1122 0.6161 8dop H7 1006 2.530 1.453 4.566 1.2000 -0.1532 -0.5052 8dop H8 1007 2.512 1.290 4.632 -0.3849 0.6316 0.5348 8dop C4 1008 2.611 1.431 4.768 0.0287 -0.5849 -0.1800 8dop H5 1009 2.617 1.351 4.842 0.1556 -0.3134 0.1068 8dop H6 1010 2.700 1.494 4.771 0.0952 -0.6781 -0.2441 8dop C3 1011 2.503 1.525 4.825 -0.0738 -0.2998 0.6053 8dop H3 1012 2.473 1.612 4.766 0.7403 -0.7418 -0.5114 8dop H4 1013 2.413 1.464 4.819 -1.9470 2.4162 -1.5032 8dop C2 1014 2.531 1.568 4.970 0.1627 -0.0553 -0.2246 8dop H1 1015 2.440 1.619 5.004 0.2754 1.2814 -1.8244 8dop H2 1016 2.544 1.481 5.034 -2.0859 0.0486 0.4761 8dop C1 1017 2.636 1.673 4.981 0.4082 -0.4543 -0.1752 8dop O1 1018 2.705 1.715 4.890 0.0855 0.0606 0.0296 8dop O7 1019 2.647 1.706 5.110 0.7316 0.1916 0.3495 8dop C26 1020 2.733 1.808 5.163 -0.5829 -0.2779 -0.4995 8dop H50 1021 2.756 1.887 5.092 -2.1907 0.9767 0.2832 8dop H51 1022 2.669 1.850 5.241 -2.2426 0.1593 -2.0363 8dop C25 1023 2.864 1.744 5.223 0.0012 -0.0996 -0.7215 8dop C24 1024 2.915 1.847 5.319 0.8724 0.6450 -0.0877 8dop O4 1025 3.044 1.807 5.382 -0.2930 0.3798 -0.8066 8dop P1 1026 3.111 1.897 5.487 0.2292 0.2029 0.0150 8dop O2 1027 3.250 1.864 5.533 -0.7536 0.3223 0.2522 8dop O3 1028 3.100 2.043 5.472 -0.2643 0.0149 -0.4621 8dop O5 1029 3.016 1.853 5.614 0.4574 -0.1007 -0.3183 8dop C23 1030 3.034 1.727 5.685 0.1087 0.1826 -0.2656 8dop C19 1031 2.909 1.697 5.765 0.2234 0.0707 -0.0901 8dop N1 1032 2.868 1.809 5.860 -0.2120 -0.4025 -0.0203 8dop C20 1033 2.756 1.757 5.933 0.4107 -0.1621 0.4344 8dop H36 1034 2.712 1.832 5.998 -1.0568 0.0806 -0.7813 8dop H37 1035 2.790 1.667 5.984 -0.8644 -2.1531 -1.9758 8dop H38 1036 2.679 1.723 5.863 -0.1858 -1.8291 1.8284 8dop C21 1037 2.826 1.941 5.799 0.1309 0.5851 -0.6526 8dop H39 1038 2.760 1.911 5.718 -3.7229 3.5479 1.0965 8dop H40 1039 2.917 1.991 5.766 0.8872 0.6546 1.3661 8dop H41 1040 2.769 1.990 5.878 1.0102 -1.0289 1.0657 8dop C22 1041 2.982 1.829 5.961 -0.4209 -0.3145 0.8976 8dop H42 1042 3.069 1.866 5.907 -0.4486 1.2006 1.8392 8dop H43 1043 3.009 1.738 6.016 2.1185 0.0713 0.4311 8dop H44 1044 2.947 1.896 6.039 -2.2322 -1.8706 1.4791 8dop H34 1045 2.823 1.690 5.699 -0.8564 1.9170 1.0309 8dop H35 1046 2.911 1.609 5.829 -1.2835 -0.5263 -0.8326 8dop H45 1047 3.037 1.645 5.611 -1.4957 -0.3370 0.2031 8dop H46 1048 3.126 1.729 5.744 -1.4811 -1.1119 2.4374 8dop H47 1049 2.921 1.946 5.275 -1.4412 1.3211 0.9446 8dop H48 1050 2.842 1.860 5.400 1.4454 -1.4406 0.8361 8dop H49 1051 2.836 1.656 5.280 -1.3311 1.4230 1.1053 8dop O6 1052 2.963 1.735 5.121 0.6731 0.2322 0.3633 8dop C27 1053 2.967 1.617 5.044 -0.1937 0.1256 -0.8583 8dop O8 1054 2.883 1.529 5.055 -1.0840 -0.2570 0.4654 8dop C28 1055 3.082 1.632 4.950 -0.1354 -0.0426 0.0384 8dop H52 1056 3.168 1.688 4.986 -1.0031 1.3977 -0.0639 8dop H53 1057 3.045 1.697 4.871 0.0998 -1.6210 -1.4203 8dop C29 1058 3.126 1.495 4.875 -0.2184 0.0333 0.6874 8dop H54 1059 3.162 1.422 4.947 0.6721 0.6843 0.9220 8dop H55 1060 3.215 1.520 4.818 -0.0882 -0.5029 0.6592 8dop C30 1061 3.010 1.443 4.785 -0.0749 0.3256 -0.5436 8dop H56 1062 2.975 1.526 4.722 -1.0121 1.8287 1.7843 8dop H57 1063 2.922 1.402 4.834 -0.4567 0.1377 -1.3673 8dop C31 1064 3.051 1.327 4.695 -0.4493 -0.0524 0.2005 8dop H58 1065 3.148 1.356 4.653 -0.5965 -0.9640 -0.8259 8dop H59 1066 2.989 1.339 4.605 -1.0061 -0.6069 0.5031 8dop C32 1067 3.053 1.190 4.753 0.3341 0.2993 -0.6211 8dop H60 1068 2.956 1.169 4.799 1.1045 1.2083 1.5259 8dop H61 1069 3.130 1.182 4.830 1.4020 0.5452 -1.6370 8dop C33 1070 3.089 1.083 4.644 0.0041 -0.1755 0.8082 8dop H62 1071 3.185 1.105 4.596 -0.4730 -1.8511 -1.0703 8dop H63 1072 3.007 1.081 4.571 -0.2995 1.1752 1.0767 8dop C34 1073 3.108 0.944 4.706 0.4072 0.3764 -0.0901 8dop H64 1074 3.036 0.932 4.787 0.4239 -3.9470 -0.5329 8dop H65 1075 3.206 0.932 4.751 0.2569 -1.0501 -0.1161 8dop C35 1076 3.095 0.831 4.606 0.6864 -0.4767 -0.2255 8dop H66 1077 3.017 0.761 4.633 -0.5075 0.6025 -0.7591 8dop C36 1078 3.170 0.817 4.498 1.1401 -0.0272 -0.2835 8dop H67 1079 3.155 0.734 4.429 1.4917 -0.3324 0.0014 8dop C37 1080 3.290 0.902 4.459 -0.7236 0.7388 0.0143 8dop H68 1081 3.362 0.828 4.423 -2.1740 -0.8555 0.2425 8dop H69 1082 3.330 0.964 4.539 -0.6515 1.7812 -0.8116 8dop C38 1083 3.261 0.991 4.339 0.3126 -0.1663 0.0832 8dop H70 1084 3.177 1.056 4.364 0.5844 0.4069 -0.4652 8dop H71 1085 3.218 0.935 4.256 1.6106 -0.9256 -0.0970 8dop C39 1086 3.391 1.069 4.316 -0.5352 1.0054 0.6928 8dop H72 1087 3.475 1.000 4.313 -1.4404 -0.1172 0.4644 8dop H73 1088 3.422 1.151 4.381 -0.4122 0.6702 1.0557 8dop C40 1089 3.384 1.131 4.168 -0.1475 -0.5413 -0.1554 8dop H74 1090 3.329 1.225 4.163 2.3620 0.9722 -1.4045 8dop H75 1091 3.322 1.068 4.104 -1.1537 2.7725 -2.7530 8dop C41 1092 3.526 1.142 4.106 0.0584 0.3805 -0.4704 8dop H76 1093 3.576 1.046 4.089 -1.1778 -0.1863 -0.9542 8dop H77 1094 3.589 1.196 4.177 0.8729 2.1077 -2.3892 8dop C42 1095 3.519 1.228 3.975 -0.5201 -0.4618 0.3984 8dop H78 1096 3.493 1.331 3.999 0.9601 -0.4090 1.9215 8dop H79 1097 3.433 1.209 3.910 -1.3363 1.6040 0.8129 8dop C43 1098 3.657 1.232 3.908 -0.1171 0.0662 1.0176 8dop H80 1099 3.734 1.220 3.984 1.6148 0.0218 -0.6567 8dop H81 1100 3.669 1.327 3.856 -1.3056 0.0851 0.7423 8dop C44 1101 3.659 1.123 3.790 -0.3934 -0.0587 -0.7399 8dop H82 1102 3.748 1.127 3.727 -0.1277 0.3648 -0.3445 8dop H83 1103 3.575 1.127 3.720 -0.5169 0.9426 -0.5515 8dop H84 1104 3.665 1.024 3.835 -0.0366 0.6194 0.7610 9dop C18 1105 1.122 0.997 3.314 0.6025 -0.0924 -0.2576 9dop H31 1106 1.156 0.897 3.341 -2.6057 -1.0281 0.8228 9dop H32 1107 1.205 1.056 3.274 -0.4280 1.1923 -0.5854 9dop H33 1108 1.037 0.989 3.245 0.2804 -1.9708 0.3045 9dop C17 1109 1.068 1.065 3.440 0.0204 0.2553 -0.0234 9dop H29 1110 1.045 1.167 3.406 3.1736 0.5488 -1.6330 9dop H30 1111 0.982 1.015 3.484 -0.3253 0.1104 -0.8374 9dop C16 1112 1.167 1.079 3.558 -0.2816 1.0008 -0.6995 9dop H27 1113 1.197 0.983 3.600 -0.5541 1.8848 1.6649 9dop H28 1114 1.254 1.136 3.525 -0.1273 1.7078 0.8135 9dop C15 1115 1.103 1.141 3.682 -0.1366 0.5179 0.1839 9dop H25 1116 1.073 1.245 3.671 1.9205 1.1510 0.2763 9dop H26 1117 1.025 1.074 3.720 -0.0977 0.2540 -0.1976 9dop C14 1118 1.207 1.146 3.791 0.1146 -0.4737 0.3734 9dop H23 1119 1.256 1.051 3.811 0.2346 -0.4910 0.0066 9dop H24 1120 1.287 1.211 3.754 -1.3344 0.6374 -0.9584 9dop C13 1121 1.160 1.211 3.926 0.5538 0.2140 -0.2350 9dop H21 1122 1.244 1.220 3.995 0.9416 0.0059 -0.6741 9dop H22 1123 1.113 1.306 3.901 -3.2945 -0.9744 1.6872 9dop C12 1124 1.046 1.137 3.996 -0.1892 0.0223 0.3951 9dop H19 1125 0.964 1.121 3.926 -0.2560 -0.6776 0.6275 9dop H20 1126 1.068 1.033 4.022 -2.5300 -0.7265 -0.3860 9dop C11 1127 1.006 1.228 4.120 0.0047 0.4366 -0.4115 9dop H17 1128 1.081 1.220 4.200 -0.9786 -0.3324 0.4663 9dop H18 1129 0.989 1.332 4.091 0.5636 0.4376 -0.7460 9dop C10 1130 0.868 1.183 4.184 0.4276 -0.1387 0.6917 9dop H16 1131 0.868 1.081 4.222 0.5397 -0.8640 -1.1539 9dop C9 1132 0.778 1.277 4.202 0.8495 -0.6371 0.7036 9dop H15 1133 0.799 1.373 4.154 -0.3472 -1.0573 -0.7398 9dop C8 1134 0.640 1.269 4.284 -0.2856 -0.7675 0.7775 9dop H13 1135 0.629 1.365 4.337 -0.8202 -1.0604 1.2090 9dop H14 1136 0.551 1.257 4.222 1.0267 -1.0992 -1.1179 9dop C7 1137 0.648 1.150 4.390 -0.9299 0.0176 -0.3440 9dop H11 1138 0.660 1.052 4.345 1.6582 0.3622 -0.5252 9dop H12 1139 0.737 1.162 4.453 -0.7709 0.8805 -0.7298 9dop C6 1140 0.527 1.147 4.497 -0.3533 0.5467 0.0348 9dop H9 1141 0.518 1.242 4.550 -0.6334 -0.4084 1.7636 9dop H10 1142 0.433 1.140 4.442 0.8729 -0.3127 -2.0835 9dop C5 1143 0.544 1.050 4.611 0.1545 0.6392 -0.7253 9dop H7 1144 0.533 0.947 4.575 -0.8160 0.2874 0.5090 9dop H8 1145 0.643 1.074 4.650 -0.8490 0.0553 2.4755 9dop C4 1146 0.430 1.073 4.713 0.0914 0.2215 -0.4616 9dop H5 1147 0.416 1.180 4.734 0.2114 0.2933 -0.7553 9dop H6 1148 0.341 1.036 4.662 0.0545 0.3068 -0.4592 9dop C3 1149 0.466 0.998 4.841 0.0701 0.0273 0.1013 9dop H3 1150 0.461 0.889 4.836 0.1248 0.0035 0.5872 9dop H4 1151 0.565 1.020 4.882 0.1904 -1.8833 0.9570 9dop C2 1152 0.351 1.030 4.945 0.0829 0.0445 0.3886 9dop H1 1153 0.349 1.138 4.959 3.4097 0.1255 0.9973 9dop H2 1154 0.261 0.983 4.904 0.4096 -1.1266 0.9742 9dop C1 1155 0.372 0.950 5.078 -0.4352 -0.0867 -0.6256 9dop O1 1156 0.470 0.880 5.095 0.0872 0.8022 0.2835 9dop O7 1157 0.273 0.964 5.168 0.2437 0.2970 -0.1314 9dop C26 1158 0.249 0.870 5.273 0.3180 -0.0746 -0.2358 9dop H50 1159 0.348 0.841 5.308 -0.3660 -2.3423 -0.0277 9dop H51 1160 0.191 0.919 5.352 -0.6430 -0.3416 -0.7625 9dop C25 1161 0.184 0.736 5.221 -0.0364 0.0292 0.1082 9dop C24 1162 0.151 0.644 5.343 0.3921 -0.2373 0.5662 9dop O4 1163 0.083 0.526 5.303 0.2696 0.1012 0.6261 9dop P1 1164 0.095 0.388 5.376 -0.3305 -0.1186 0.0801 9dop O2 1165 0.121 0.408 5.516 -0.0682 0.7359 0.9370 9dop O3 1166 -0.030 0.315 5.362 0.2690 -0.7680 -0.8044 9dop O5 1167 0.215 0.319 5.305 0.8226 -0.4786 -0.3464 9dop C23 1168 0.268 0.193 5.351 -0.3266 0.3176 -0.1075 9dop C19 1169 0.412 0.179 5.288 0.4111 0.2308 -0.3092 9dop N1 1170 0.514 0.253 5.366 0.1277 0.1696 0.1740 9dop C20 1171 0.568 0.164 5.474 0.4101 -0.2765 -0.1838 9dop H36 1172 0.499 0.159 5.558 -2.2665 0.8843 -2.1584 9dop H37 1173 0.657 0.205 5.521 1.1827 -2.5015 0.3948 9dop H38 1174 0.585 0.074 5.416 0.2750 0.7525 -1.8864 9dop C21 1175 0.466 0.386 5.427 0.2483 0.1214 -0.5767 9dop H39 1176 0.392 0.367 5.504 -0.4471 1.4578 -0.8786 9dop H40 1177 0.429 0.459 5.354 0.0960 1.6835 0.9835 9dop H41 1178 0.555 0.436 5.466 -0.6103 0.8746 0.4494 9dop C22 1179 0.624 0.280 5.269 -0.6143 0.1064 0.5736 9dop H42 1180 0.704 0.332 5.323 0.6589 -2.1217 0.9296 9dop H43 1181 0.593 0.339 5.182 1.6679 -2.3215 -2.1122 9dop H44 1182 0.656 0.184 5.228 -2.2871 0.1386 -0.9327 9dop H34 1183 0.443 0.075 5.284 0.0550 0.0141 1.5984 9dop H35 1184 0.407 0.227 5.190 1.6086 -0.1667 -0.5798 9dop H45 1185 0.273 0.186 5.460 2.0345 0.5358 -0.1349 9dop H46 1186 0.203 0.114 5.315 0.8886 -0.4870 -0.6094 9dop H47 1187 0.246 0.606 5.382 0.1600 -0.1029 1.2770 9dop H48 1188 0.101 0.699 5.423 1.0869 0.2314 0.6838 9dop H49 1189 0.105 0.771 5.153 1.4091 0.3209 -1.4861 9dop O6 1190 0.277 0.667 5.138 -1.0553 0.9166 0.2537 9dop C27 1191 0.223 0.589 5.040 -0.3921 0.1927 -0.2148 9dop O8 1192 0.104 0.585 5.008 -0.2521 -0.3604 -0.4623 9dop C28 1193 0.329 0.533 4.949 -0.0197 -0.1807 0.9401 9dop H52 1194 0.368 0.441 4.993 0.0921 0.2730 1.8091 9dop H53 1195 0.410 0.605 4.952 -1.0226 0.9477 1.5261 9dop C29 1196 0.291 0.499 4.805 0.3275 -0.3899 0.2005 9dop H54 1197 0.266 0.587 4.745 0.8245 -1.6370 -1.9536 9dop H55 1198 0.206 0.431 4.794 -0.7580 1.1523 -1.4384 9dop C30 1199 0.413 0.431 4.740 0.2217 0.4312 0.6235 9dop H56 1200 0.467 0.366 4.809 2.0640 0.2202 -0.9148 9dop H57 1201 0.485 0.508 4.712 -0.4093 0.6544 -0.4237 9dop C31 1202 0.370 0.342 4.620 0.1322 0.3940 -0.0520 9dop H58 1203 0.286 0.385 4.564 1.8604 4.6221 0.2987 9dop H59 1204 0.338 0.244 4.655 -0.9938 0.5492 -0.6111 9dop C32 1205 0.481 0.317 4.517 0.3475 0.8932 -0.3088 9dop H60 1206 0.518 0.406 4.467 1.5003 -0.2094 -1.4994 9dop H61 1207 0.425 0.251 4.450 -1.8553 0.7357 1.5378 9dop C33 1208 0.595 0.231 4.578 -0.7646 0.5928 0.6258 9dop H62 1209 0.555 0.136 4.613 0.5966 0.0217 0.7212 9dop H63 1210 0.642 0.278 4.664 1.9117 -2.7847 1.2639 9dop C34 1211 0.704 0.187 4.469 -0.2466 0.3013 -0.0610 9dop H64 1212 0.770 0.270 4.443 -0.7800 0.8469 0.2983 9dop H65 1213 0.661 0.156 4.373 0.2631 1.8886 -0.8364 9dop C35 1214 0.787 0.065 4.519 -0.5348 -0.2800 -0.7288 9dop H66 1215 0.746 -0.029 4.485 -0.2278 -1.4772 1.9522 9dop C36 1216 0.911 0.069 4.573 0.3089 0.0519 -0.1974 9dop H67 1217 0.961 -0.026 4.592 -1.0726 -0.2999 1.9510 9dop C37 1218 0.991 0.195 4.601 -0.5566 0.2114 0.0839 9dop H68 1219 1.063 0.182 4.683 -0.9046 0.0692 0.3686 9dop H69 1220 0.916 0.267 4.634 -0.3767 1.0738 -1.2980 9dop C38 1221 1.082 0.241 4.488 -0.8853 0.2719 0.1230 9dop H70 1222 1.137 0.330 4.518 -1.2426 0.2482 0.8473 9dop H71 1223 1.018 0.269 4.403 0.2092 1.5956 -0.3042 9dop C39 1224 1.180 0.131 4.437 -0.0734 -0.8291 -0.8616 9dop H72 1225 1.205 0.181 4.343 -1.1542 2.0852 0.3061 9dop H73 1226 1.130 0.037 4.412 -2.7766 -0.0088 0.9854 9dop C40 1227 1.306 0.116 4.527 -0.8008 -0.1972 -0.4666 9dop H74 1228 1.292 0.049 4.611 1.4872 0.2227 0.3376 9dop H75 1229 1.334 0.214 4.566 -0.3782 -0.3332 -0.4241 9dop C41 1230 1.420 0.070 4.437 -0.1999 -0.0377 0.6959 9dop H76 1231 1.419 0.116 4.338 1.6738 -1.2680 0.0567 9dop H77 1232 1.393 -0.032 4.410 -0.9546 0.6373 -1.2844 9dop C42 1233 1.563 0.094 4.495 0.6992 0.1419 0.5076 9dop H78 1234 1.578 0.023 4.577 2.4691 -0.0313 0.0730 9dop H79 1235 1.569 0.197 4.528 0.7814 0.4026 -0.3057 9dop C43 1236 1.669 0.055 4.399 -0.0271 -0.1761 0.3176 9dop H80 1237 1.643 -0.049 4.377 1.5388 -1.3535 3.4168 9dop H81 1238 1.766 0.069 4.448 0.2545 2.1456 -0.7336 9dop C44 1239 1.679 0.134 4.270 -0.5571 -0.0904 0.1953 9dop H82 1240 1.590 0.123 4.207 0.1704 -0.1624 -0.8428 9dop H83 1241 1.761 0.090 4.213 -0.1964 -1.2410 1.5326 9dop H84 1242 1.697 0.240 4.291 0.7443 -0.2193 -0.1662 10dop C18 1243 1.542 0.338 3.993 0.3003 0.2031 -0.7622 10dop H31 1244 1.599 0.420 4.036 3.0769 -1.6595 -0.6602 10dop H32 1245 1.605 0.251 3.973 0.0176 0.4553 -2.9997 10dop H33 1246 1.462 0.301 4.059 1.3365 0.0734 0.4563 10dop C17 1247 1.472 0.383 3.865 0.3111 -0.0223 -0.2880 10dop H29 1248 1.556 0.409 3.800 0.4119 0.4434 0.0232 10dop H30 1249 1.409 0.300 3.831 -0.4317 0.6136 -0.5188 10dop C16 1250 1.396 0.511 3.886 -0.4776 0.0550 0.2007 10dop H27 1251 1.320 0.504 3.963 -1.2023 -2.5525 -0.6456 10dop H28 1252 1.463 0.590 3.919 0.2288 -0.6263 0.4286 10dop C15 1253 1.319 0.557 3.762 -0.2804 0.8729 -0.4381 10dop H25 1254 1.378 0.603 3.682 -0.1230 -1.1406 -1.5520 10dop H26 1255 1.269 0.466 3.729 -0.6499 0.4389 1.2515 10dop C14 1256 1.202 0.663 3.786 0.6164 0.6695 -0.5924 10dop H23 1257 1.147 0.623 3.871 0.6785 2.1902 0.1944 10dop H24 1258 1.242 0.761 3.815 -0.5003 0.7464 0.7552 10dop C13 1259 1.110 0.680 3.666 -0.5012 -0.1401 0.6843 10dop H21 1260 1.166 0.741 3.594 -2.5250 1.1973 0.1673 10dop H22 1261 1.075 0.587 3.622 -0.2277 -1.0178 2.2535 10dop C12 1262 0.985 0.765 3.704 -0.6333 -0.1335 1.1737 10dop H19 1263 1.028 0.859 3.738 1.1048 -0.2368 -0.5891 10dop H20 1264 0.915 0.789 3.624 -0.6552 -0.4364 1.0997 10dop C11 1265 0.893 0.697 3.799 0.5241 0.6992 -0.3304 10dop H17 1266 0.828 0.625 3.749 0.1113 0.2365 0.8384 10dop H18 1267 0.949 0.638 3.872 -0.6983 -0.7097 -0.4982 10dop C10 1268 0.800 0.793 3.866 0.1551 -0.5977 0.5567 10dop H16 1269 0.731 0.852 3.805 0.7413 -0.8969 -0.4232 10dop C9 1270 0.797 0.820 3.998 0.1537 0.5341 0.5020 10dop H15 1271 0.730 0.894 4.042 -0.3128 -1.2108 2.9738 10dop C8 1272 0.883 0.747 4.099 -0.0307 -0.1231 -0.5636 10dop H13 1273 0.987 0.745 4.067 0.0565 1.3143 -0.4375 10dop H14 1274 0.884 0.797 4.196 -0.0538 -1.2680 0.0453 10dop C7 1275 0.840 0.603 4.121 0.3543 -0.1749 -0.2999 10dop H11 1276 0.738 0.602 4.159 0.6045 0.3094 0.4225 10dop H12 1277 0.844 0.550 4.026 -0.7485 -0.4377 -0.2084 10dop C6 1278 0.926 0.520 4.223 -0.3654 -0.1166 -0.0219 10dop H9 1279 0.883 0.421 4.240 -0.9779 0.3275 1.1227 10dop H10 1280 1.021 0.490 4.179 -0.9008 -0.4753 -0.9429 10dop C5 1281 0.959 0.598 4.359 0.1728 0.1325 0.3605 10dop H7 1282 0.994 0.516 4.423 0.1705 0.8135 1.2660 10dop H8 1283 1.034 0.676 4.342 -1.7000 1.5441 -2.0072 10dop C4 1284 0.837 0.644 4.430 1.1436 0.2522 1.1106 10dop H5 1285 0.799 0.728 4.371 0.5995 0.1266 1.2758 10dop H6 1286 0.756 0.572 4.444 -0.2699 1.6095 0.1988 10dop C3 1287 0.866 0.700 4.565 -0.3446 -0.6286 -0.1523 10dop H3 1288 0.950 0.639 4.597 0.6392 -0.7017 -2.6550 10dop H4 1289 0.901 0.802 4.551 3.0296 -1.7721 -1.0536 10dop C2 1290 0.762 0.666 4.669 -0.0785 0.4380 0.4992 10dop H1 1291 0.662 0.681 4.628 -0.2609 -1.0951 0.3433 10dop H2 1292 0.764 0.560 4.694 -1.3880 0.0519 -0.8969 10dop C1 1293 0.779 0.739 4.798 -1.2408 -0.5429 -0.2630 10dop O1 1294 0.814 0.854 4.802 0.2353 -0.2354 -0.0539 10dop O7 1295 0.762 0.663 4.911 0.1544 -0.1234 -0.0722 10dop C26 1296 0.780 0.718 5.041 0.6426 0.1176 -0.6585 10dop H50 1297 0.887 0.729 5.059 0.6347 -1.4630 0.6342 10dop H51 1298 0.727 0.813 5.044 1.1355 0.4033 -0.9952 10dop C25 1299 0.732 0.617 5.149 -0.1269 0.0822 0.1254 10dop C24 1300 0.738 0.678 5.290 -0.1088 -0.2404 0.3295 10dop O4 1301 0.677 0.601 5.398 0.0757 -0.1242 0.3767 10dop P1 1302 0.738 0.610 5.541 0.1042 -0.0260 -0.1872 10dop O2 1303 0.644 0.564 5.641 0.0284 0.3145 0.1247 10dop O3 1304 0.867 0.547 5.563 -0.0989 0.2364 -0.1128 10dop O5 1305 0.745 0.770 5.551 -0.2587 0.1199 -0.1104 10dop C23 1306 0.623 0.846 5.564 0.3727 0.2837 0.3319 10dop C19 1307 0.654 0.992 5.605 0.7465 -0.0365 -0.3512 10dop N1 1308 0.688 0.996 5.753 0.4068 -0.4245 0.2394 10dop C20 1309 0.808 0.917 5.791 0.3152 -0.0250 0.5212 10dop H36 1310 0.825 0.927 5.899 0.9763 4.3768 0.1950 10dop H37 1311 0.897 0.959 5.744 -0.4173 0.3856 -0.5343 10dop H38 1312 0.799 0.817 5.750 -0.3942 0.4699 -0.5744 10dop C21 1313 0.570 0.961 5.845 -0.9026 -0.0247 0.1607 10dop H39 1314 0.483 1.017 5.810 0.3220 1.0762 -1.2589 10dop H40 1315 0.602 0.991 5.945 2.2725 0.8247 -1.0009 10dop H41 1316 0.559 0.853 5.833 3.6776 -0.3849 -3.8619 10dop C22 1317 0.710 1.143 5.785 0.8280 -0.2586 0.0238 10dop H42 1318 0.810 1.165 5.747 0.5363 0.1730 -0.4971 10dop H43 1319 0.707 1.139 5.894 0.8132 0.0101 0.0353 10dop H44 1320 0.637 1.210 5.739 -1.3353 -2.5929 -0.1371 10dop H34 1321 0.739 1.033 5.550 1.9136 -1.2135 0.5224 10dop H35 1322 0.559 1.046 5.598 0.2979 -0.6984 0.3984 10dop H45 1323 0.578 0.855 5.464 0.0787 -2.5807 0.1166 10dop H46 1324 0.551 0.801 5.633 -0.2272 1.3747 0.4284 10dop H47 1325 0.841 0.699 5.318 0.1968 -0.7842 -0.3457 10dop H48 1326 0.688 0.775 5.282 2.2167 1.1100 1.3156 10dop H49 1327 0.637 0.570 5.121 -0.8278 1.8886 -0.7403 10dop O6 1328 0.835 0.513 5.150 -0.0655 -0.7006 -0.5612 10dop C27 1329 0.826 0.404 5.070 -0.8943 -0.0656 -0.0124 10dop O8 1330 0.720 0.377 5.006 -0.9192 0.0082 -0.0677 10dop C28 1331 0.941 0.307 5.085 0.0315 0.1807 0.5174 10dop H52 1332 0.944 0.267 5.186 0.1375 -2.6632 -0.5441 10dop H53 1333 1.032 0.366 5.073 -0.1785 0.2088 -1.2307 10dop C29 1334 0.924 0.182 4.994 -0.0468 -0.1032 -0.2916 10dop H54 1335 0.872 0.205 4.901 -1.3190 0.0389 0.4182 10dop H55 1336 0.853 0.118 5.049 -1.7056 2.5462 0.8454 10dop C30 1337 1.053 0.103 4.991 -1.5526 -0.3776 0.2391 10dop H56 1338 1.088 0.079 5.092 1.5206 0.0662 -0.6406 10dop H57 1339 1.129 0.164 4.942 -1.3982 -2.9485 -3.0901 10dop C31 1340 1.038 -0.036 4.920 0.3327 -0.0560 -0.0925 10dop H58 1341 0.962 -0.035 4.842 -1.6396 -1.4226 1.6980 10dop H59 1342 0.990 -0.106 4.989 -1.7088 2.0089 0.7107 10dop C32 1343 1.165 -0.106 4.866 -0.3614 -0.0148 0.1664 10dop H60 1344 1.232 -0.113 4.952 0.3681 0.5192 -0.3402 10dop H61 1345 1.203 -0.043 4.785 -1.3561 -0.0307 -0.3338 10dop C33 1346 1.138 -0.242 4.797 0.0596 -0.7318 -0.2644 10dop H62 1347 1.064 -0.229 4.717 -0.7023 0.1799 0.5577 10dop H63 1348 1.097 -0.318 4.863 -0.4886 -0.6175 -0.4632 10dop C34 1349 1.266 -0.297 4.728 -0.0844 0.6211 0.3943 10dop H64 1350 1.337 -0.335 4.801 -1.1720 0.4689 1.4100 10dop H65 1351 1.328 -0.221 4.680 1.0892 -1.0320 -0.8428 10dop C35 1352 1.236 -0.417 4.640 0.1484 -0.2150 -0.5114 10dop H66 1353 1.170 -0.486 4.693 -0.4400 1.8471 1.6198 10dop C36 1354 1.284 -0.445 4.519 -0.1320 -0.4674 0.0629 10dop H67 1355 1.259 -0.537 4.467 -0.4065 -0.6322 0.4814 10dop C37 1356 1.375 -0.347 4.450 0.7505 -0.1943 0.3369 10dop H68 1357 1.468 -0.362 4.505 -0.8807 -3.5025 2.5117 10dop H69 1358 1.346 -0.242 4.460 -1.6299 -0.6969 -0.4897 10dop C38 1359 1.400 -0.375 4.300 -0.2481 -0.1143 -0.1738 10dop H70 1360 1.306 -0.365 4.245 1.6456 -0.2954 -3.7146 10dop H71 1361 1.430 -0.479 4.283 0.5176 -0.1300 1.1911 10dop C39 1362 1.503 -0.273 4.240 -0.1410 -0.1437 -0.1006 10dop H72 1363 1.596 -0.279 4.298 -0.1807 1.7612 0.2165 10dop H73 1364 1.466 -0.171 4.250 -1.5849 -0.5488 -1.0936 10dop C40 1365 1.528 -0.298 4.088 -0.4818 0.2044 0.7148 10dop H74 1366 1.425 -0.309 4.052 -0.5211 0.5202 0.7308 10dop H75 1367 1.581 -0.393 4.080 1.5061 1.1827 1.6966 10dop C41 1368 1.598 -0.187 4.019 -0.7774 0.0102 -0.5865 10dop H76 1369 1.689 -0.184 4.079 -2.3943 0.8745 2.0375 10dop H77 1370 1.544 -0.092 4.024 -1.1380 -0.0534 -2.6824 10dop C42 1371 1.631 -0.217 3.873 0.0100 0.7430 -0.5624 10dop H78 1372 1.686 -0.130 3.837 0.7985 0.6378 0.3655 10dop H79 1373 1.537 -0.226 3.819 -2.2450 -0.7984 3.2409 10dop C43 1374 1.706 -0.348 3.847 -0.3936 0.1577 -0.5939 10dop H80 1375 1.640 -0.433 3.866 -0.2533 0.1181 -0.2822 10dop H81 1376 1.793 -0.366 3.912 -1.1674 -1.6141 0.0070 10dop C44 1377 1.748 -0.350 3.698 0.1878 0.1074 0.0253 10dop H82 1378 1.809 -0.437 3.671 2.7056 1.1034 2.0742 10dop H83 1379 1.810 -0.262 3.682 -0.9372 1.2167 1.4709 10dop H84 1380 1.662 -0.350 3.631 -0.8699 0.0526 1.3186 11dop C18 1381 1.481 0.861 3.612 -0.1482 -0.0143 -0.8723 11dop H31 1382 1.418 0.871 3.524 2.0438 -2.4734 -2.8838 11dop H32 1383 1.426 0.835 3.703 0.9866 0.9668 0.1320 11dop H33 1384 1.557 0.784 3.595 2.3581 2.1006 -0.0108 11dop C17 1385 1.554 0.991 3.638 0.7366 0.0026 -0.3504 11dop H29 1386 1.605 1.031 3.550 -1.6053 0.3712 -1.6197 11dop H30 1387 1.474 1.063 3.657 0.6508 -0.6192 1.9181 11dop C16 1388 1.646 0.975 3.760 -0.1314 0.6982 -0.5785 11dop H27 1389 1.590 0.945 3.849 -1.8283 -1.1059 -2.1576 11dop H28 1390 1.713 0.894 3.730 -0.7122 0.3279 -0.8981 11dop C15 1391 1.730 1.100 3.788 -0.5391 -0.0998 -0.2906 11dop H25 1392 1.777 1.139 3.698 -0.0633 -2.7398 -1.2763 11dop H26 1393 1.664 1.172 3.837 0.1457 -0.8348 1.8045 11dop C14 1394 1.853 1.075 3.875 -0.4056 -0.1152 0.4202 11dop H23 1395 1.822 1.024 3.967 -1.6478 1.5895 0.9965 11dop H24 1396 1.909 0.999 3.819 1.1672 -0.2833 2.1418 11dop C13 1397 1.938 1.201 3.893 -0.1926 0.3170 -0.2614 11dop H21 1398 1.963 1.251 3.799 3.0990 0.1354 0.3954 11dop H22 1399 1.888 1.269 3.963 0.8761 -0.5745 1.4386 11dop C12 1400 2.071 1.173 3.977 0.0654 0.1637 -0.9886 11dop H19 1401 2.054 1.159 4.083 0.5693 -1.8342 -1.1268 11dop H20 1402 2.114 1.076 3.950 1.0767 0.3247 -0.0378 11dop C11 1403 2.168 1.287 3.948 1.0369 0.1436 0.0764 11dop H17 1404 2.181 1.300 3.840 -0.8758 -0.4643 -0.2759 11dop H18 1405 2.126 1.383 3.978 -0.9406 -0.5240 -0.3859 11dop C10 1406 2.303 1.260 4.020 0.3390 0.1763 0.1361 11dop H16 1407 2.369 1.200 3.957 0.8512 0.0189 0.8208 11dop C9 1408 2.341 1.310 4.138 -0.2776 0.0274 -0.1669 11dop H15 1409 2.442 1.285 4.170 -0.3302 -0.5168 -0.4199 11dop C8 1410 2.263 1.404 4.233 0.9662 0.2060 -0.6049 11dop H13 1411 2.305 1.505 4.236 -0.0576 0.6365 -0.3347 11dop H14 1412 2.159 1.416 4.202 0.8545 0.8349 -0.0093 11dop C7 1413 2.262 1.349 4.375 0.1913 0.1188 -0.7999 11dop H11 1414 2.207 1.255 4.376 2.8863 -1.5633 -0.5410 11dop H12 1415 2.364 1.329 4.410 -1.3436 -1.3104 3.4459 11dop C6 1416 2.192 1.450 4.465 -0.7253 0.0947 -0.2334 11dop H9 1417 2.244 1.546 4.470 1.2413 -0.9139 -0.4306 11dop H10 1418 2.088 1.468 4.435 0.1385 2.8015 -1.9147 11dop C5 1419 2.189 1.399 4.612 -0.1026 0.2282 0.4456 11dop H7 1420 2.288 1.372 4.647 0.9278 1.9929 -0.9255 11dop H8 1421 2.169 1.479 4.683 0.5503 -0.6484 1.6420 11dop C4 1422 2.093 1.284 4.633 0.0715 -0.1819 -0.5496 11dop H5 1423 2.000 1.322 4.591 0.4790 1.5388 0.0236 11dop H6 1424 2.121 1.191 4.583 -0.9294 -0.0922 -1.3113 11dop C3 1425 2.063 1.248 4.778 -0.6788 0.7573 -0.6194 11dop H3 1426 2.153 1.202 4.819 -2.0189 -2.3318 -0.9468 11dop H4 1427 2.054 1.342 4.832 0.6649 0.8008 -0.4342 11dop C2 1428 1.936 1.161 4.796 -0.1776 0.4100 0.0522 11dop H1 1429 1.850 1.205 4.745 0.8134 2.5483 0.0954 11dop H2 1430 1.953 1.064 4.750 0.0756 0.2771 0.4168 11dop C1 1431 1.913 1.132 4.943 0.4516 -0.1975 0.0935 11dop O1 1432 1.852 1.209 5.012 0.3632 0.2286 -0.3293 11dop O7 1433 1.982 1.026 4.983 0.4718 -0.2296 0.0145 11dop C26 1434 1.979 0.992 5.124 -0.4245 -0.1999 -0.7534 11dop H50 1435 2.055 0.916 5.148 0.0869 0.1145 -1.3485 11dop H51 1436 2.003 1.076 5.190 -2.0638 1.1446 -1.8141 11dop C25 1437 1.835 0.935 5.156 -0.5071 0.1190 -0.6235 11dop C24 1438 1.811 0.893 5.307 -0.0021 0.4257 0.0873 11dop O4 1439 1.922 0.820 5.358 0.0592 0.2600 -0.2890 11dop P1 1440 1.955 0.825 5.509 0.4807 -0.3242 -0.2460 11dop O2 1441 2.096 0.786 5.558 0.5232 0.3777 -0.3245 11dop O3 1442 1.951 0.966 5.558 -0.1727 -0.0519 0.8600 11dop O5 1443 1.846 0.735 5.586 0.3009 -0.1262 0.2511 11dop C23 1444 1.775 0.787 5.698 0.5392 0.1771 0.0863 11dop C19 1445 1.862 0.815 5.827 -0.1404 -0.1279 -0.4852 11dop N1 1446 1.779 0.879 5.938 0.3663 -0.3932 0.1400 11dop C20 1447 1.700 1.007 5.898 -0.1195 0.3705 0.0253 11dop H36 1448 1.655 1.049 5.988 -1.3832 0.7852 -0.7703 11dop H37 1449 1.627 0.991 5.819 1.9495 0.9575 -2.1374 11dop H38 1450 1.777 1.076 5.862 1.9865 -0.8318 1.9464 11dop C21 1451 1.877 0.925 6.043 0.2990 -0.4826 -0.6742 11dop H39 1452 1.817 0.977 6.118 0.7614 -2.8504 1.4842 11dop H40 1453 1.953 0.988 5.997 -1.2562 0.7590 -1.6870 11dop H41 1454 1.923 0.836 6.084 -0.1122 -0.9518 -1.2071 11dop C22 1455 1.692 0.769 6.003 0.1385 0.0334 0.0503 11dop H42 1456 1.749 0.677 6.016 -0.4554 -0.2390 0.7703 11dop H43 1457 1.616 0.754 5.925 -0.3054 1.7544 0.1159 11dop H44 1458 1.651 0.806 6.097 1.8004 1.9427 0.0811 11dop H34 1459 1.920 0.730 5.861 2.7114 1.1335 -1.8718 11dop H35 1460 1.943 0.882 5.797 0.2306 -0.2721 0.1986 11dop H45 1461 1.717 0.873 5.664 -0.2087 -0.6377 -0.7546 11dop H46 1462 1.706 0.705 5.718 -2.2944 2.0846 -1.2701 11dop H47 1463 1.807 0.981 5.372 0.4116 0.1581 0.4866 11dop H48 1464 1.715 0.845 5.324 0.7589 -1.2665 -0.2062 11dop H49 1465 1.758 1.006 5.126 1.0936 1.3619 -2.0101 11dop O6 1466 1.834 0.817 5.074 -0.4751 -0.0323 0.1132 11dop C27 1467 1.720 0.745 5.064 -0.9826 0.6272 -0.0861 11dop O8 1468 1.622 0.770 5.130 0.0251 1.2355 -0.3276 11dop C28 1469 1.730 0.632 4.965 -0.3968 1.1950 0.4284 11dop H52 1470 1.826 0.612 4.919 -0.4243 -2.7024 1.6942 11dop H53 1471 1.658 0.654 4.886 -2.6571 -2.7469 1.1058 11dop C29 1472 1.659 0.509 5.024 0.3462 -0.3590 0.5462 11dop H54 1473 1.555 0.530 5.048 0.3804 1.2421 -0.5243 11dop H55 1474 1.717 0.496 5.116 -0.0479 2.1800 1.2364 11dop C30 1475 1.675 0.385 4.923 0.4553 -0.3318 -0.7694 11dop H56 1476 1.779 0.351 4.926 1.6211 2.9739 0.9627 11dop H57 1477 1.638 0.406 4.822 -0.0449 -0.7957 -0.6876 11dop C31 1478 1.574 0.273 4.972 0.3411 0.1204 -0.1957 11dop H58 1479 1.475 0.317 4.988 0.3420 0.1888 -0.3934 11dop H59 1480 1.601 0.244 5.074 0.3583 -0.5695 -0.3893 11dop C32 1481 1.575 0.168 4.868 0.0497 0.1141 0.8464 11dop H60 1482 1.673 0.135 4.832 -1.0216 -0.2941 -1.9176 11dop H61 1483 1.524 0.206 4.780 0.1242 0.7999 1.0879 11dop C33 1484 1.502 0.039 4.914 -0.0379 0.3087 -0.7062 11dop H62 1485 1.397 0.045 4.887 -0.1655 2.5366 0.0627 11dop H63 1486 1.502 0.035 5.023 -2.3800 -3.2522 -0.6666 11dop C34 1487 1.568 -0.096 4.865 1.0187 0.0586 0.2036 11dop H64 1488 1.546 -0.119 4.761 -0.0472 0.2443 0.3767 11dop H65 1489 1.532 -0.180 4.925 0.4445 0.2928 0.1986 11dop C35 1490 1.714 -0.111 4.906 -0.0976 0.0166 0.0100 11dop H66 1491 1.743 -0.081 5.006 3.4366 1.3207 -1.2689 11dop C36 1492 1.813 -0.161 4.840 0.7290 0.4082 -0.5937 11dop H67 1493 1.896 -0.185 4.906 -1.5547 -2.2952 1.5490 11dop C37 1494 1.819 -0.202 4.698 -0.2384 0.0746 -0.2313 11dop H68 1495 1.916 -0.178 4.655 0.6341 0.9660 2.1367 11dop H69 1496 1.743 -0.146 4.643 -1.0657 -0.0841 0.7350 11dop C38 1497 1.802 -0.348 4.687 0.2249 -0.1546 0.3231 11dop H70 1498 1.892 -0.396 4.726 -1.2438 -2.0554 1.5326 11dop H71 1499 1.798 -0.363 4.579 -0.1675 1.2219 0.1268 11dop C39 1500 1.670 -0.414 4.741 -0.2750 0.0648 -0.8228 11dop H72 1501 1.570 -0.372 4.728 -1.7440 -1.7234 3.1803 11dop H73 1502 1.669 -0.408 4.850 -0.0609 1.3705 -0.8762 11dop C40 1503 1.662 -0.556 4.693 -0.6622 -0.0982 0.5865 11dop H74 1504 1.739 -0.616 4.743 -0.2149 -0.4781 -0.5298 11dop H75 1505 1.686 -0.567 4.587 2.4706 0.4107 1.1353 11dop C41 1506 1.528 -0.621 4.731 -0.1497 -0.3607 -0.7458 11dop H76 1507 1.444 -0.560 4.698 -1.7565 -1.3732 1.1919 11dop H77 1508 1.524 -0.631 4.840 2.3391 -0.7449 -0.6332 11dop C42 1509 1.523 -0.767 4.678 0.7919 -0.8434 -0.1345 11dop H78 1510 1.564 -0.782 4.578 1.0285 -1.6371 0.0749 11dop H79 1511 1.419 -0.799 4.676 0.4882 0.0648 -2.5666 11dop C43 1512 1.606 -0.864 4.767 0.1028 -0.5324 0.3467 11dop H80 1513 1.588 -0.848 4.874 -1.6608 -0.9426 0.1454 11dop H81 1514 1.712 -0.853 4.744 0.0033 -0.1629 0.0508 11dop C44 1515 1.555 -1.010 4.745 0.2849 -0.7673 -0.0703 11dop H82 1516 1.447 -1.011 4.759 0.2111 0.4486 -0.4969 11dop H83 1517 1.605 -1.066 4.825 0.0464 2.0903 2.2476 11dop H84 1518 1.578 -1.051 4.647 -1.9159 -0.4658 -0.7720 12dop C18 1519 3.279 4.470 3.500 0.1321 0.0472 0.2296 12dop H31 1520 3.362 4.523 3.548 -0.9289 1.2941 0.7300 12dop H32 1521 3.207 4.548 3.477 0.0426 0.4776 1.9045 12dop H33 1522 3.320 4.411 3.417 -0.8363 -1.8542 1.0368 12dop C17 1523 3.212 4.367 3.599 0.1786 0.1707 0.1349 12dop H29 1524 3.295 4.305 3.633 2.3322 2.5907 -0.3445 12dop H30 1525 3.161 4.420 3.680 1.2974 0.2427 0.8130 12dop C16 1526 3.105 4.281 3.521 -0.1941 0.1028 -0.5571 12dop H27 1527 3.034 4.351 3.478 -0.9497 -0.8554 -0.8997 12dop H28 1528 3.152 4.221 3.442 -0.3114 -2.4345 1.1752 12dop C15 1529 3.025 4.187 3.618 -0.6304 0.6509 0.1742 12dop H25 1530 2.988 4.100 3.563 -1.2225 -0.3264 2.0711 12dop H26 1531 3.100 4.146 3.685 -1.4796 1.9746 1.9976 12dop C14 1532 2.912 4.264 3.688 0.0418 -0.2785 -0.3763 12dop H23 1533 2.952 4.339 3.756 -2.4731 0.3991 0.4470 12dop H24 1534 2.840 4.314 3.623 2.2856 2.1713 -1.1646 12dop C13 1535 2.821 4.166 3.770 0.1768 -0.1206 -0.0694 12dop H21 1536 2.783 4.092 3.698 1.4396 -1.0343 0.1636 12dop H22 1537 2.882 4.120 3.848 0.3440 2.3398 1.3490 12dop C12 1538 2.706 4.239 3.839 0.2121 -0.5314 0.0300 12dop H19 1539 2.752 4.330 3.878 -0.5730 0.8311 -2.0756 12dop H20 1540 2.632 4.266 3.763 0.3566 -0.9468 -0.2637 12dop C11 1541 2.642 4.160 3.951 -0.4811 0.2038 -0.2487 12dop H17 1542 2.611 4.063 3.913 2.8608 0.5069 -4.4323 12dop H18 1543 2.708 4.138 4.036 1.1519 -0.8707 -1.7202 12dop C10 1544 2.520 4.227 4.006 -0.7724 -0.2522 0.0532 12dop H16 1545 2.426 4.187 3.972 -0.6698 -1.2045 0.8396 12dop C9 1546 2.527 4.324 4.098 0.3982 -0.0622 -0.6077 12dop H15 1547 2.438 4.378 4.128 0.9481 1.6212 -1.8439 12dop C8 1548 2.650 4.392 4.151 0.3482 -0.3884 0.7963 12dop H13 1549 2.729 4.319 4.166 -0.7625 -1.2314 3.1023 12dop H14 1550 2.674 4.470 4.079 -0.3695 -0.5841 0.3309 12dop C7 1551 2.623 4.443 4.292 -0.6913 -0.0935 -0.6919 12dop H11 1552 2.533 4.505 4.295 -1.2597 -0.9313 0.6421 12dop H12 1553 2.600 4.353 4.350 0.2036 -0.8676 -1.5149 12dop C6 1554 2.743 4.514 4.353 0.1432 -0.6142 -0.2289 12dop H9 1555 2.835 4.455 4.350 -0.1289 -1.0176 -0.5877 12dop H10 1556 2.768 4.600 4.290 1.4329 0.0129 1.0428 12dop C5 1557 2.723 4.571 4.504 0.1640 0.0045 -0.0443 12dop H7 1558 2.650 4.652 4.497 0.6897 0.4277 -0.6721 12dop H8 1559 2.670 4.484 4.545 2.4495 -2.2094 -1.5068 12dop C4 1560 2.848 4.617 4.581 0.0070 -0.3586 -0.4239 12dop H5 1561 2.895 4.528 4.624 0.9595 -1.6417 -3.8056 12dop H6 1562 2.922 4.656 4.510 -0.4940 1.6410 0.1104 12dop C3 1563 2.817 4.717 4.696 -0.1440 -0.1121 0.3047 12dop H3 1564 2.769 4.800 4.644 -1.2434 -1.9791 -1.8325 12dop H4 1565 2.736 4.683 4.762 -1.1501 -1.0321 -1.3440 12dop C2 1566 2.941 4.757 4.777 0.3057 0.1638 0.2809 12dop H1 1567 2.989 4.668 4.818 1.2460 0.0153 -1.0743 12dop H2 1568 3.010 4.803 4.706 -1.2593 1.6880 -0.3176 12dop C1 1569 2.916 4.845 4.898 -0.5301 0.6824 0.0319 12dop O1 1570 2.818 4.916 4.914 0.1127 0.2267 0.4401 12dop O7 1571 3.018 4.847 4.986 -0.1520 0.0482 -0.8287 12dop C26 1572 3.013 4.936 5.098 -0.5021 0.3874 0.8461 12dop H50 1573 2.975 5.035 5.074 2.0965 1.5826 1.3380 12dop H51 1574 2.945 4.893 5.172 0.8888 0.1338 2.0247 12dop C25 1575 3.160 4.942 5.144 0.2733 -0.2565 -0.6888 12dop C24 1576 3.173 5.033 5.266 0.0780 0.1979 0.0141 12dop O4 1577 3.312 5.052 5.298 0.0947 0.5815 -0.1712 12dop P1 1578 3.369 5.161 5.402 -0.0219 -0.0865 -0.5233 12dop O2 1579 3.510 5.137 5.427 -0.0066 0.1743 -0.5882 12dop O3 1580 3.359 5.298 5.346 -0.3643 0.2863 -0.2432 12dop O5 1581 3.283 5.130 5.536 -0.7982 -0.1948 0.2406 12dop C23 1582 3.304 5.208 5.656 -0.1080 -0.7739 0.1702 12dop C19 1583 3.210 5.134 5.757 -0.1733 -0.3624 -0.1807 12dop N1 1584 3.217 5.196 5.894 0.1762 -0.5424 0.0763 12dop C20 1585 3.098 5.142 5.973 -0.6683 0.4985 0.0176 12dop H36 1586 3.015 5.213 5.973 -0.8488 0.2892 -0.5574 12dop H37 1587 3.126 5.131 6.078 0.2980 -0.6900 -0.3426 12dop H38 1588 3.071 5.044 5.932 1.1303 0.0265 -0.1071 12dop C21 1589 3.205 5.348 5.899 -0.2929 -0.1948 -0.4604 12dop H39 1590 3.251 5.391 5.810 1.9383 -1.2012 0.1342 12dop H40 1591 3.241 5.390 5.993 -1.2577 1.2660 -0.7098 12dop H41 1592 3.098 5.371 5.893 -0.8121 -1.9560 1.0824 12dop C22 1593 3.351 5.157 5.955 -0.1867 -0.2959 0.5577 12dop H42 1594 3.363 5.206 6.052 1.1003 0.8047 -0.1230 12dop H43 1595 3.440 5.172 5.894 -1.8764 0.8702 -1.7478 12dop H44 1596 3.351 5.051 5.979 -0.3833 -0.0050 1.8995 12dop H34 1597 3.107 5.139 5.720 0.3266 0.0579 -1.5931 12dop H35 1598 3.235 5.028 5.759 1.2393 -0.0401 2.0359 12dop H45 1599 3.270 5.308 5.628 -3.2896 -2.1167 -1.3518 12dop H46 1600 3.404 5.222 5.698 0.5423 1.9732 -1.9927 12dop H47 1601 3.141 5.136 5.246 -0.1925 0.3462 1.1210 12dop H48 1602 3.118 4.995 5.353 1.4570 -1.0118 0.3974 12dop H49 1603 3.190 4.838 5.158 -0.5971 -0.3040 1.2801 12dop O6 1604 3.230 5.001 5.040 -0.0396 0.2341 -0.1411 12dop C27 1605 3.365 4.969 5.029 -0.2213 -0.1924 -0.5679 12dop O8 1606 3.418 4.893 5.106 0.8234 -0.0799 0.1504 12dop C28 1607 3.444 5.055 4.936 -0.3744 -0.0973 0.6168 12dop H52 1608 3.548 5.058 4.968 -0.4431 0.0198 0.8316 12dop H53 1609 3.398 5.154 4.946 0.6170 0.4578 -0.1543 12dop C29 1610 3.432 5.001 4.785 -0.1161 -0.6702 -0.7339 12dop H54 1611 3.325 4.987 4.766 -0.7538 0.0343 1.8001 12dop H55 1612 3.477 4.902 4.782 -1.3908 -1.3363 0.6068 12dop C30 1613 3.501 5.096 4.682 -0.7796 0.2792 -0.5872 12dop H56 1614 3.590 5.145 4.722 0.0476 -0.6027 -1.3099 12dop H57 1615 3.428 5.173 4.653 -0.8277 0.7930 0.8359 12dop C31 1616 3.535 5.011 4.556 -0.0772 -0.5786 -0.5674 12dop H58 1617 3.450 4.952 4.522 -0.5801 0.1009 -0.5250 12dop H59 1618 3.619 4.943 4.573 1.0524 1.0152 0.6101 12dop C32 1619 3.577 5.098 4.431 0.5082 0.2379 0.0553 12dop H60 1620 3.680 5.131 4.440 0.4529 0.3970 0.1061 12dop H61 1621 3.511 5.185 4.421 -1.7581 -1.5950 -1.9708 12dop C33 1622 3.546 5.022 4.301 0.4368 0.2100 1.1153 12dop H62 1623 3.438 5.003 4.301 0.5481 -0.5519 -0.2487 12dop H63 1624 3.593 4.924 4.294 1.1072 0.6049 -0.2050 12dop C34 1625 3.587 5.103 4.174 -0.0652 0.2501 0.4435 12dop H64 1626 3.536 5.200 4.178 -1.7077 -0.5982 1.0068 12dop H65 1627 3.530 5.049 4.098 2.3229 -0.2105 -1.1220 12dop C35 1628 3.739 5.114 4.140 0.3641 -0.6316 -0.2866 12dop H66 1629 3.798 5.194 4.183 0.3634 0.5794 -2.3892 12dop C36 1630 3.795 5.025 4.058 -0.5770 0.4020 -0.0777 12dop H67 1631 3.899 5.040 4.031 -0.4672 -1.8027 -1.0872 12dop C37 1632 3.729 4.905 3.992 0.1630 -0.0415 -0.4555 12dop H68 1633 3.645 4.937 3.930 -1.4627 -0.0651 1.6488 12dop H69 1634 3.686 4.838 4.066 -0.2983 0.4504 -0.2673 12dop C38 1635 3.824 4.822 3.906 -0.0360 -0.4075 0.0491 12dop H70 1636 3.893 4.769 3.971 1.0612 0.5488 -0.2898 12dop H71 1637 3.884 4.884 3.838 -0.6797 0.4168 0.2106 12dop C39 1638 3.737 4.716 3.836 0.1394 0.1700 -0.5413 12dop H72 1639 3.652 4.772 3.794 -0.7942 0.0708 1.1233 12dop H73 1640 3.690 4.646 3.905 0.5220 0.2007 -0.2483 12dop C40 1641 3.819 4.644 3.727 -0.0942 -0.2255 -0.5814 12dop H74 1642 3.919 4.618 3.763 0.5951 -1.4143 -3.0823 12dop H75 1643 3.835 4.700 3.634 0.5925 1.4803 0.5140 12dop C41 1644 3.752 4.514 3.681 0.0505 0.2599 -0.0744 12dop H76 1645 3.663 4.539 3.623 -0.2112 -0.2155 0.1210 12dop H77 1646 3.712 4.464 3.769 -1.2205 -1.4365 -1.5622 12dop C42 1647 3.845 4.424 3.593 -0.2172 -0.1366 -0.8870 12dop H78 1648 3.938 4.397 3.644 -1.7663 0.6428 2.6238 12dop H79 1649 3.869 4.482 3.504 -0.6382 0.7098 -0.4559 12dop C43 1650 3.788 4.290 3.548 0.2643 0.2327 -0.1906 12dop H80 1651 3.766 4.230 3.637 -0.9443 1.2999 0.2745 12dop H81 1652 3.865 4.234 3.495 0.9269 -0.4899 1.4617 12dop C44 1653 3.666 4.295 3.457 -0.2154 -0.3982 0.0416 12dop H82 1654 3.707 4.345 3.369 0.6129 1.3258 1.3645 12dop H83 1655 3.590 4.356 3.506 -0.0863 0.1540 -0.4336 12dop H84 1656 3.639 4.197 3.416 -1.2786 -0.0224 -0.1899 13dop C18 1657 2.731 1.722 3.243 -0.2569 -0.2660 0.1885 13dop H31 1658 2.802 1.783 3.187 -1.6943 -0.4765 -1.9603 13dop H32 1659 2.634 1.755 3.206 -1.3523 0.2495 3.2537 13dop H33 1660 2.744 1.616 3.219 1.1721 0.2486 -1.5422 13dop C17 1661 2.752 1.752 3.393 0.2776 -0.0738 -0.6317 13dop H29 1662 2.729 1.858 3.409 0.1804 -0.2694 0.5789 13dop H30 1663 2.685 1.685 3.447 -0.9204 2.3720 1.1512 13dop C16 1664 2.899 1.727 3.445 0.0629 -0.0261 0.3386 13dop H27 1665 2.931 1.630 3.405 2.6042 1.6034 -1.8469 13dop H28 1666 2.960 1.801 3.393 -1.0370 0.7438 0.1109 13dop C15 1667 2.908 1.731 3.598 0.4427 0.0131 0.3930 13dop H25 1668 2.878 1.833 3.622 0.7488 0.1694 0.1062 13dop H26 1669 2.833 1.665 3.644 -0.7566 -0.2425 -1.7982 13dop C14 1670 3.053 1.712 3.646 -0.3799 -0.1136 0.6732 13dop H23 1671 3.088 1.617 3.608 1.6984 1.1793 -0.8488 13dop H24 1672 3.120 1.787 3.602 -0.0424 -0.8801 -0.1420 13dop C13 1673 3.056 1.713 3.797 0.6591 0.2006 0.1442 13dop H21 1674 3.003 1.793 3.848 -0.7236 -0.1574 -0.6565 13dop H22 1675 3.009 1.619 3.829 0.2226 -0.4143 -2.1224 13dop C12 1676 3.199 1.712 3.843 -0.3564 -0.7792 -0.4930 13dop H19 1677 3.253 1.632 3.792 -0.2019 -0.3415 -1.0204 13dop H20 1678 3.237 1.808 3.808 -1.0682 -1.2705 -2.7554 13dop C11 1679 3.211 1.701 3.997 0.6925 -0.2007 0.5274 13dop H17 1680 3.317 1.721 4.017 1.2629 -0.6320 -1.7934 13dop H18 1681 3.141 1.773 4.041 -0.4618 0.8218 -2.7132 13dop C10 1682 3.183 1.555 4.041 -0.2544 0.4034 -0.6068 13dop H16 1683 3.236 1.476 3.988 -1.9969 -0.0142 -1.8219 13dop C9 1684 3.087 1.520 4.124 -0.0908 -0.4080 -0.9129 13dop H15 1685 3.076 1.417 4.157 1.0376 0.1783 1.4703 13dop C8 1686 3.009 1.619 4.214 0.1074 -0.0862 0.6855 13dop H13 1687 2.991 1.570 4.310 1.7408 -1.4230 0.3421 13dop H14 1688 3.072 1.704 4.240 1.9590 -1.7667 2.0039 13dop C7 1689 2.878 1.668 4.139 -0.0217 0.4530 -0.1075 13dop H11 1690 2.902 1.767 4.098 -1.7993 0.7451 -0.5362 13dop H12 1691 2.853 1.603 4.055 0.9068 1.2779 -1.0626 13dop C6 1692 2.752 1.673 4.234 0.1514 0.3810 0.3316 13dop H9 1693 2.664 1.706 4.177 -0.6052 -0.7350 0.8080 13dop H10 1694 2.724 1.578 4.281 0.5698 0.4169 0.6537 13dop C5 1695 2.764 1.771 4.351 -0.2663 1.1420 0.1829 13dop H7 1696 2.833 1.737 4.429 -0.8777 2.3191 1.2796 13dop H8 1697 2.802 1.862 4.303 2.5096 -0.1270 -0.2544 13dop C4 1698 2.638 1.795 4.425 0.3753 -0.8997 -0.1051 13dop H5 1699 2.558 1.830 4.360 0.2422 -0.4964 0.2768 13dop H6 1700 2.602 1.707 4.480 0.6825 -0.4235 0.8748 13dop C3 1701 2.665 1.901 4.527 -0.4238 -0.3841 -0.0591 13dop H3 1702 2.746 1.873 4.596 1.8535 2.8656 -1.1754 13dop H4 1703 2.707 1.993 4.487 1.7037 -0.6230 1.4250 13dop C2 1704 2.549 1.946 4.622 0.2139 -0.0916 0.2227 13dop H1 1705 2.476 1.990 4.555 1.4510 2.3323 0.3614 13dop H2 1706 2.505 1.853 4.659 -0.5459 -0.2428 -1.0190 13dop C1 1707 2.592 2.043 4.733 0.7521 0.2084 0.3245 13dop O1 1708 2.697 2.103 4.748 -0.0501 0.1395 0.0637 13dop O7 1709 2.489 2.056 4.825 -0.0260 -0.4226 0.2921 13dop C26 1710 2.508 2.126 4.946 -0.9943 0.7151 -0.5114 13dop H50 1711 2.604 2.112 4.996 -1.2074 0.3819 -0.1953 13dop H51 1712 2.513 2.234 4.926 0.0679 0.3859 -2.2342 13dop C25 1713 2.391 2.096 5.041 -0.1397 -0.0608 0.4611 13dop C24 1714 2.355 1.949 5.045 -0.4452 0.5772 -0.2744 13dop O4 1715 2.265 1.908 5.145 0.3706 -0.2463 -0.3431 13dop P1 1716 2.298 1.936 5.295 0.1223 0.4448 -0.4463 13dop O2 1717 2.255 1.827 5.386 -0.6050 -0.2285 0.6185 13dop O3 1718 2.443 1.962 5.328 0.0837 -0.2632 0.2837 13dop O5 1719 2.218 2.066 5.325 0.5465 -0.6176 0.4869 13dop C23 1720 2.288 2.180 5.384 0.2739 -0.2770 0.3223 13dop C19 1721 2.178 2.284 5.416 -0.2105 -0.1818 0.5367 13dop N1 1722 2.238 2.412 5.475 -0.1287 0.2186 -0.5608 13dop C20 1723 2.296 2.486 5.364 0.4056 0.0187 -0.3536 13dop H36 1724 2.377 2.425 5.324 -0.1365 -1.5758 0.8600 13dop H37 1725 2.327 2.585 5.400 0.6251 0.4048 -1.5795 13dop H38 1726 2.222 2.499 5.286 -1.7803 -1.3145 1.3783 13dop C21 1727 2.327 2.380 5.594 -0.4441 -0.2333 0.7904 13dop H39 1728 2.374 2.472 5.630 1.1722 -1.2741 1.4420 13dop H40 1729 2.409 2.311 5.572 -0.7911 0.3541 -2.8694 13dop H41 1730 2.271 2.328 5.672 0.7727 -2.1816 0.4411 13dop C22 1731 2.111 2.480 5.526 0.5709 -0.3375 -0.3386 13dop H42 1732 2.030 2.488 5.452 -2.6919 -0.4648 2.9314 13dop H43 1733 2.148 2.578 5.557 0.4590 -0.5670 0.5281 13dop H44 1734 2.075 2.432 5.617 1.0371 -0.9044 -0.4444 13dop H34 1735 2.112 2.302 5.331 -1.8517 -1.0792 1.5709 13dop H35 1736 2.109 2.242 5.488 -1.4089 1.2904 0.3068 13dop H45 1737 2.339 2.136 5.470 -0.1357 -0.7187 0.3459 13dop H46 1738 2.364 2.217 5.314 -0.8020 -0.7659 -1.1613 13dop H47 1739 2.316 1.929 4.945 -0.0708 1.1750 -0.5410 13dop H48 1740 2.448 1.891 5.052 -0.4361 0.4216 -1.4474 13dop H49 1741 2.429 2.125 5.140 0.1227 0.7539 0.1297 13dop O6 1742 2.276 2.161 4.991 0.1928 0.4685 -0.3433 13dop C27 1743 2.257 2.295 5.009 -0.2483 0.0896 0.4141 13dop O8 1744 2.316 2.352 5.101 0.4592 0.6472 0.2494 13dop C28 1745 2.142 2.347 4.930 -0.0383 -0.4230 -0.1712 13dop H52 1746 2.097 2.421 4.995 -0.9364 -2.1224 1.2176 13dop H53 1747 2.070 2.269 4.905 0.8477 -1.3977 0.2377 13dop C29 1748 2.190 2.416 4.804 -0.6199 0.0124 -0.8273 13dop H54 1749 2.273 2.484 4.825 -0.6534 0.0502 -0.8218 13dop H55 1750 2.110 2.468 4.752 -0.7324 2.4438 1.5416 13dop C30 1751 2.241 2.320 4.699 -0.6772 1.0196 0.8590 13dop H56 1752 2.159 2.268 4.649 -0.4344 0.9788 0.4976 13dop H57 1753 2.306 2.252 4.753 -0.2890 0.8863 0.2425 13dop C31 1754 2.317 2.396 4.589 -0.1329 -0.0141 0.1791 13dop H58 1755 2.415 2.424 4.630 0.4542 -1.0319 -0.4978 13dop H59 1756 2.265 2.485 4.554 1.6253 0.6657 -0.8433 13dop C32 1757 2.335 2.307 4.459 0.4687 -0.7062 -1.3466 13dop H60 1758 2.233 2.285 4.427 -1.1305 -1.5358 3.5293 13dop H61 1759 2.389 2.214 4.476 0.7513 -0.3498 -0.1974 13dop C33 1760 2.415 2.386 4.357 -0.0792 -0.5517 -0.1135 13dop H62 1761 2.517 2.410 4.389 0.2749 -1.0742 -0.8202 13dop H63 1762 2.362 2.479 4.340 -0.0361 -0.7764 -1.6050 13dop C34 1763 2.431 2.315 4.217 -0.2074 -0.1887 -0.1307 13dop H64 1764 2.343 2.257 4.189 -0.4488 -0.1316 0.5000 13dop H65 1765 2.512 2.242 4.224 1.1286 0.8571 -3.1223 13dop C35 1766 2.469 2.411 4.107 -0.0207 -0.6913 -0.0794 13dop H66 1767 2.575 2.435 4.101 -0.3564 0.7722 -0.6311 13dop C36 1768 2.387 2.462 4.010 0.2851 0.8429 -0.5932 13dop H67 1769 2.427 2.529 3.935 4.0481 -2.1549 -1.5939 13dop C37 1770 2.240 2.427 4.020 0.0639 0.1998 -0.2105 13dop H68 1771 2.173 2.496 3.967 0.9860 0.9289 -0.4586 13dop H69 1772 2.211 2.430 4.125 2.7817 4.2466 0.6671 13dop C38 1773 2.204 2.294 3.955 -0.1247 0.4698 0.1576 13dop H70 1774 2.254 2.221 4.019 -1.2228 -1.0495 -0.6654 13dop H71 1775 2.246 2.289 3.854 -2.1851 -1.9959 -0.6757 13dop C39 1776 2.048 2.280 3.939 0.9691 -0.3350 -0.4785 13dop H72 1777 2.009 2.365 3.883 -0.3941 -0.5254 0.1585 13dop H73 1778 2.003 2.283 4.038 1.7376 -2.2774 -0.0150 13dop C40 1779 2.011 2.141 3.874 -0.4419 0.2120 -0.1001 13dop H74 1780 2.017 2.067 3.954 -4.4428 1.1240 1.2641 13dop H75 1781 2.086 2.122 3.797 1.3007 0.7226 1.3945 13dop C41 1782 1.870 2.129 3.811 0.1694 0.3479 -0.0132 13dop H76 1783 1.792 2.152 3.885 -0.2761 -1.6309 0.1856 13dop H77 1784 1.858 2.027 3.774 1.0845 0.3128 -0.2221 13dop C42 1785 1.852 2.220 3.693 0.1287 0.6067 -0.1315 13dop H78 1786 1.937 2.194 3.630 -0.6051 1.7188 -1.6402 13dop H79 1787 1.856 2.324 3.728 0.3470 -0.0579 1.9730 13dop C43 1788 1.718 2.195 3.617 -0.4809 0.9984 -0.5356 13dop H80 1789 1.630 2.219 3.677 0.0356 0.3074 0.5220 13dop H81 1790 1.722 2.093 3.578 0.0794 0.0516 1.8220 13dop C44 1791 1.711 2.288 3.492 0.7823 -0.6313 0.2643 13dop H82 1792 1.714 2.389 3.533 1.8277 -0.3972 -0.3705 13dop H83 1793 1.611 2.264 3.454 0.1683 2.0771 -0.0428 13dop H84 1794 1.785 2.271 3.414 -1.8609 -0.2623 -2.5370 14dop C18 1795 3.816 1.062 4.421 -0.1901 -0.0110 -0.5181 14dop H31 1796 3.727 1.090 4.364 -2.2156 0.7082 2.7595 14dop H32 1797 3.785 0.982 4.488 -0.3090 -0.4369 -1.0669 14dop H33 1798 3.887 1.022 4.348 1.0395 -0.0482 0.6795 14dop C17 1799 3.864 1.183 4.505 -0.1426 0.1418 -0.2465 14dop H29 1800 3.778 1.227 4.555 1.7425 1.1252 2.3415 14dop H30 1801 3.930 1.146 4.584 -1.0900 -0.0325 0.4797 14dop C16 1802 3.928 1.289 4.399 -0.1580 0.5406 0.0300 14dop H27 1803 4.010 1.226 4.363 -0.3860 0.1442 0.1943 14dop H28 1804 3.853 1.311 4.323 -2.2974 -0.5611 1.7002 14dop C15 1805 3.976 1.418 4.464 -0.1327 -0.2474 -0.0489 14dop H25 1806 3.892 1.471 4.509 0.5212 2.1018 -1.4410 14dop H26 1807 4.058 1.406 4.535 -0.4184 1.4183 0.6130 14dop C14 1808 4.013 1.526 4.357 -0.0708 -0.2572 0.3576 14dop H23 1809 4.085 1.490 4.283 2.5101 -0.1498 2.6619 14dop H24 1810 3.917 1.557 4.315 -0.3508 0.1984 1.3101 14dop C13 1811 4.076 1.645 4.432 -0.3512 -0.3582 -0.0169 14dop H21 1812 4.015 1.681 4.515 -0.1290 -2.6137 1.2126 14dop H22 1813 4.173 1.620 4.475 -0.4120 -0.5942 -0.0162 14dop C12 1814 4.108 1.762 4.334 -0.6335 -0.5589 0.8645 14dop H19 1815 4.156 1.716 4.247 -0.3026 -0.8886 1.2214 14dop H20 1816 4.020 1.807 4.287 -0.3536 -2.5187 -1.7548 14dop C11 1817 4.196 1.884 4.389 0.3271 -0.6244 0.1221 14dop H17 1818 4.302 1.872 4.410 1.0939 3.5727 -0.5500 14dop H18 1819 4.214 1.956 4.309 3.3104 -0.7105 0.6189 14dop C10 1820 4.130 1.956 4.503 -0.5193 0.6273 0.4034 14dop H16 1821 4.071 2.043 4.474 0.1717 1.3560 1.1332 14dop C9 1822 4.148 1.929 4.636 -0.8092 -1.0587 0.3889 14dop H15 1823 4.104 1.992 4.712 -1.2681 -0.6737 -0.1881 14dop C8 1824 4.239 1.817 4.691 0.1037 -0.4069 -0.0305 14dop H13 1825 4.178 1.729 4.712 -1.4577 0.4013 -0.9511 14dop H14 1826 4.314 1.786 4.617 2.3234 -0.3463 2.0654 14dop C7 1827 4.306 1.862 4.821 0.2849 0.7054 -0.0751 14dop H11 1828 4.380 1.939 4.796 1.4193 -0.5482 -0.7074 14dop H12 1829 4.225 1.894 4.887 -1.0333 -0.9992 -0.7949 14dop C6 1830 4.376 1.741 4.889 -0.0532 0.1436 0.2339 14dop H9 1831 4.304 1.659 4.891 0.0641 0.0542 1.2443 14dop H10 1832 4.466 1.722 4.832 -1.1187 0.1819 -1.5304 14dop C5 1833 4.412 1.772 5.040 -0.5853 0.5090 0.0544 14dop H7 1834 4.480 1.692 5.069 1.0734 1.7949 -0.1473 14dop H8 1835 4.467 1.866 5.052 1.0097 -0.0063 -2.4285 14dop C4 1836 4.290 1.780 5.130 0.2806 -0.7161 -0.3519 14dop H5 1837 4.202 1.752 5.072 -0.1376 2.5486 -1.5316 14dop H6 1838 4.295 1.703 5.208 -1.7877 -0.4286 0.1426 14dop C3 1839 4.262 1.914 5.197 0.0134 -0.7401 -0.7966 14dop H3 1840 4.342 1.949 5.263 1.4896 -1.5479 -2.0909 14dop H4 1841 4.257 1.985 5.114 -1.2035 1.6984 1.2085 14dop C2 1842 4.116 1.916 5.267 -0.9780 -0.0452 0.1674 14dop H1 1843 4.075 2.016 5.281 0.7436 0.7670 -0.3455 14dop H2 1844 4.045 1.872 5.197 -1.4434 -1.6141 1.5702 14dop C1 1845 4.115 1.842 5.394 0.4399 0.3132 0.9370 14dop O1 1846 4.110 1.893 5.500 0.3133 -0.0935 -0.2134 14dop O7 1847 4.124 1.704 5.387 -0.2630 0.4050 -0.3409 14dop C26 1848 4.148 1.627 5.504 0.1516 -0.5233 0.1931 14dop H50 1849 4.232 1.675 5.555 1.3943 -0.6627 -1.6489 14dop H51 1850 4.060 1.635 5.568 -1.3170 0.4337 -1.8277 14dop C25 1851 4.180 1.476 5.481 0.5770 -0.5376 0.1197 14dop C24 1852 4.207 1.403 5.611 0.1225 -0.5553 -0.7694 14dop O4 1853 4.312 1.465 5.690 0.0334 0.7761 -0.6886 14dop P1 1854 4.380 1.389 5.814 0.0832 -0.3524 -0.0980 14dop O2 1855 4.327 1.440 5.951 -0.2465 0.3407 0.4020 14dop O3 1856 4.372 1.242 5.818 0.3552 0.0118 -0.3076 14dop O5 1857 4.534 1.430 5.792 -0.8650 0.4712 -0.3903 14dop C23 1858 4.595 1.352 5.679 -0.5374 0.9808 -0.7687 14dop C19 1859 4.727 1.421 5.643 0.4268 0.5782 -0.2146 14dop N1 1860 4.852 1.384 5.719 -0.0358 -0.4503 0.8249 14dop C20 1861 4.859 1.231 5.733 -0.7627 0.0429 -0.0975 14dop H36 1862 4.949 1.181 5.768 -1.0581 1.8529 3.7775 14dop H37 1863 4.831 1.187 5.638 -1.7822 2.2880 -0.9153 14dop H38 1864 4.786 1.202 5.809 -0.8500 0.9475 0.1791 14dop C21 1865 4.832 1.439 5.854 0.6835 -1.1060 0.2699 14dop H39 1866 4.813 1.546 5.845 -1.1244 -1.0954 2.9879 14dop H40 1867 4.926 1.433 5.910 1.6286 -0.3273 -1.1585 14dop H41 1868 4.746 1.401 5.909 -0.7031 0.3851 -0.7782 14dop C22 1869 4.984 1.438 5.671 -0.1249 -0.2145 -0.5245 14dop H42 1870 5.064 1.418 5.742 -1.0731 0.6067 0.8283 14dop H43 1871 4.981 1.545 5.650 -0.8514 -0.0551 0.3333 14dop H44 1872 5.007 1.378 5.584 1.0407 -0.0703 -0.3271 14dop H34 1873 4.739 1.379 5.542 -1.8497 -0.7112 -0.0110 14dop H35 1874 4.709 1.529 5.639 -0.1264 0.6185 2.2764 14dop H45 1875 4.620 1.251 5.714 -0.1001 0.9935 -1.0347 14dop H46 1876 4.524 1.342 5.597 -0.3355 1.2000 -0.9713 14dop H47 1877 4.119 1.406 5.675 0.5023 0.1150 -0.2522 14dop H48 1878 4.240 1.302 5.585 0.1807 -1.1466 1.4086 14dop H49 1879 4.094 1.428 5.434 0.6292 -0.7997 0.2954 14dop O6 1880 4.296 1.478 5.404 0.2353 0.4985 -0.4880 14dop C27 1881 4.327 1.389 5.312 0.0539 0.0297 0.4017 14dop O8 1882 4.252 1.301 5.274 0.0429 -0.7046 -0.0801 14dop C28 1883 4.464 1.411 5.250 -0.5882 -0.0964 0.5014 14dop H52 1884 4.528 1.328 5.281 -0.3531 -0.0837 0.0470 14dop H53 1885 4.502 1.507 5.286 2.8021 -1.0176 -0.3037 14dop C29 1886 4.464 1.417 5.101 0.2050 0.0860 0.1383 14dop H54 1887 4.557 1.460 5.065 0.4086 0.9203 1.6208 14dop H55 1888 4.373 1.468 5.069 -1.0972 -1.3106 1.4458 14dop C30 1889 4.461 1.283 5.033 0.3903 0.1715 0.0765 14dop H56 1890 4.375 1.221 5.058 1.0989 -0.8095 0.1559 14dop H57 1891 4.543 1.231 5.082 -1.5845 -0.7187 2.6584 14dop C31 1892 4.469 1.305 4.880 0.3152 0.7721 0.6032 14dop H58 1893 4.558 1.358 4.848 1.4079 -0.6631 1.1251 14dop H59 1894 4.391 1.373 4.847 -1.2622 -1.2088 0.0260 14dop C32 1895 4.461 1.167 4.804 0.1180 -0.0322 -0.5972 14dop H60 1896 4.370 1.111 4.826 1.1764 -0.7147 2.5644 14dop H61 1897 4.542 1.102 4.839 2.0816 0.8201 -3.2825 14dop C33 1898 4.488 1.180 4.655 -0.2518 -0.2587 0.3140 14dop H62 1899 4.511 1.079 4.621 -0.3068 -0.1701 0.0138 14dop H63 1900 4.575 1.245 4.639 -0.5112 0.9671 3.2253 14dop C34 1901 4.372 1.230 4.569 -0.4747 -0.8202 -0.4332 14dop H64 1902 4.283 1.167 4.569 -1.3301 0.3632 -0.9313 14dop H65 1903 4.410 1.235 4.467 0.3715 -1.1985 -0.1469 14dop C35 1904 4.327 1.374 4.592 -0.2499 0.2722 -0.4528 14dop H66 1905 4.225 1.371 4.628 -0.1426 0.2767 -0.1462 14dop C36 1906 4.390 1.493 4.582 -0.3662 -0.1065 0.0710 14dop H67 1907 4.347 1.589 4.609 -1.0028 -0.1063 -0.9098 14dop C37 1908 4.526 1.497 4.520 0.1991 -0.7204 0.0741 14dop H68 1909 4.543 1.412 4.454 1.0297 -1.1167 0.7854 14dop H69 1910 4.603 1.485 4.595 1.0967 0.3175 -0.6404 14dop C38 1911 4.555 1.634 4.453 -0.0920 0.0853 -0.1879 14dop H70 1912 4.664 1.646 4.446 0.1559 -1.6206 0.4981 14dop H71 1913 4.508 1.719 4.503 1.0812 1.0226 -0.6101 14dop C39 1914 4.496 1.635 4.313 -0.0360 -0.2656 0.1101 14dop H72 1915 4.527 1.732 4.275 -0.9696 -0.1294 -0.3359 14dop H73 1916 4.387 1.629 4.305 -0.1104 -1.4605 1.5738 14dop C40 1917 4.567 1.538 4.213 0.2937 0.2858 -0.6409 14dop H74 1918 4.533 1.435 4.229 -1.0669 1.0954 2.2440 14dop H75 1919 4.674 1.528 4.234 -0.0877 0.4158 1.6389 14dop C41 1920 4.533 1.580 4.065 -0.2012 0.4411 0.0818 14dop H76 1921 4.573 1.681 4.052 1.0247 0.2780 2.2168 14dop H77 1922 4.425 1.584 4.052 0.0873 -0.9862 -4.6787 14dop C42 1923 4.597 1.481 3.963 -0.1116 -0.4879 0.1737 14dop H78 1924 4.552 1.381 3.957 1.4181 -1.1535 -0.7920 14dop H79 1925 4.705 1.476 3.977 -0.1173 1.2081 0.9391 14dop C43 1926 4.569 1.532 3.816 0.7181 -0.3265 -0.3618 14dop H80 1927 4.604 1.635 3.813 -0.8533 0.2100 -1.4577 14dop H81 1928 4.463 1.533 3.790 0.5426 -1.4049 0.2378 14dop C44 1929 4.646 1.455 3.707 0.3965 0.1062 0.1488 14dop H82 1930 4.632 1.490 3.604 3.1424 -0.0245 -0.3482 14dop H83 1931 4.619 1.350 3.711 -0.0141 0.1828 -0.5007 14dop H84 1932 4.754 1.463 3.723 0.8461 -1.3467 -1.8324 15dop C18 1933 0.089 1.246 3.533 -0.0747 0.1473 0.2913 15dop H31 1934 0.028 1.299 3.460 1.8206 -0.6788 -2.0574 15dop H32 1935 0.066 1.139 3.534 0.0895 0.1132 0.3687 15dop H33 1936 0.195 1.252 3.504 0.0828 1.8529 1.1514 15dop C17 1937 0.074 1.293 3.678 -0.3059 -0.1332 0.1906 15dop H29 1938 0.110 1.395 3.665 -0.5136 0.1573 1.6690 15dop H30 1939 -0.026 1.293 3.722 1.2338 0.0941 4.1016 15dop C16 1940 0.165 1.215 3.767 -0.0030 -0.2646 -1.0040 15dop H27 1941 0.114 1.119 3.777 -1.6670 0.5162 -1.6388 15dop H28 1942 0.260 1.199 3.717 -0.7271 -1.4907 -2.0574 15dop C15 1943 0.173 1.274 3.912 0.1184 -0.4628 0.2272 15dop H25 1944 0.067 1.280 3.941 0.2428 -1.2547 0.8966 15dop H26 1945 0.211 1.203 3.987 -1.0933 -2.0198 -0.5534 15dop C14 1946 0.250 1.409 3.927 0.5139 -0.6530 0.1153 15dop H23 1947 0.341 1.410 3.867 -0.5669 -0.8707 -1.5982 15dop H24 1948 0.188 1.491 3.888 1.1110 0.5376 1.5674 15dop C13 1949 0.272 1.446 4.080 -1.0733 -0.9161 -0.2146 15dop H21 1950 0.177 1.444 4.135 -0.3319 0.2154 1.1613 15dop H22 1951 0.332 1.377 4.139 -0.8563 0.0583 0.7524 15dop C12 1952 0.320 1.597 4.092 -0.1030 -0.6000 0.6008 15dop H19 1953 0.393 1.626 4.016 -0.0651 -2.4287 -0.0997 15dop H20 1954 0.236 1.665 4.080 -0.3984 -0.7883 1.5242 15dop C11 1955 0.375 1.617 4.239 0.6716 -0.2128 -0.0973 15dop H17 1956 0.308 1.557 4.300 -2.4048 2.6717 -0.3483 15dop H18 1957 0.472 1.567 4.244 1.0499 0.5222 0.0129 15dop C10 1958 0.378 1.756 4.277 -0.5530 -0.3895 -0.4389 15dop H16 1959 0.454 1.819 4.232 0.2775 -1.0864 -0.0379 15dop C9 1960 0.292 1.821 4.352 -0.0473 0.6220 -0.7827 15dop H15 1961 0.301 1.929 4.358 1.8826 0.4337 0.2716 15dop C8 1962 0.175 1.756 4.425 -0.7738 0.1135 0.2203 15dop H13 1963 0.098 1.830 4.450 0.1078 1.4277 -0.8824 15dop H14 1964 0.123 1.692 4.354 0.0896 -0.1400 -0.1900 15dop C7 1965 0.214 1.674 4.562 -0.3939 0.4307 0.4055 15dop H11 1966 0.284 1.591 4.548 -1.4434 -0.5332 0.7284 15dop H12 1967 0.263 1.751 4.622 -2.2584 1.3346 0.8163 15dop C6 1968 0.086 1.626 4.630 -0.6101 -0.3523 -0.0637 15dop H9 1969 0.030 1.559 4.565 0.5163 -0.4184 -0.9789 15dop H10 1970 0.112 1.582 4.727 -1.4942 1.2332 0.9551 15dop C5 1971 -0.005 1.745 4.671 -0.4871 0.6402 -0.0033 15dop H7 1972 0.047 1.810 4.742 0.5678 -2.3211 2.1150 15dop H8 1973 -0.042 1.805 4.587 -1.2068 -2.2820 -1.9553 15dop C4 1974 -0.134 1.699 4.738 -0.4355 0.5726 1.0202 15dop H5 1975 -0.218 1.766 4.723 -0.5889 0.6028 1.9782 15dop H6 1976 -0.159 1.608 4.683 -0.2334 0.7678 0.5984 15dop C3 1977 -0.128 1.656 4.886 -0.8016 0.2199 -0.6626 15dop H3 1978 -0.226 1.615 4.909 -1.4502 0.1675 -3.2566 15dop H4 1979 -0.055 1.577 4.908 -1.2946 0.4780 2.3718 15dop C2 1980 -0.107 1.774 4.979 -0.2874 -0.5020 0.2906 15dop H1 1981 -0.008 1.820 4.969 0.4694 -1.0612 3.9506 15dop H2 1982 -0.182 1.851 4.958 -1.0203 -1.3186 -0.1607 15dop C1 1983 -0.137 1.736 5.122 0.1846 -0.1965 0.0405 15dop O1 1984 -0.103 1.627 5.171 0.2865 0.4951 0.1903 15dop O7 1985 -0.210 1.829 5.188 0.3885 0.8453 0.8936 15dop C26 1986 -0.251 1.817 5.323 0.6756 0.8391 -0.7057 15dop H50 1987 -0.318 1.895 5.360 3.0752 1.0936 3.7932 15dop H51 1988 -0.286 1.715 5.340 -0.6411 1.1312 -1.5097 15dop C25 1989 -0.124 1.827 5.409 0.2120 -0.0482 0.4139 15dop C24 1990 -0.157 1.820 5.559 0.0144 -0.0172 0.4909 15dop O4 1991 -0.036 1.802 5.637 -1.1886 -0.4445 -0.4292 15dop P1 1992 -0.045 1.818 5.797 0.0252 -0.2582 0.0329 15dop O2 1993 0.060 1.746 5.873 -0.7613 -0.0613 -0.2818 15dop O3 1994 -0.031 1.963 5.832 -0.2609 -0.2314 -0.3047 15dop O5 1995 -0.193 1.763 5.835 0.3681 -0.4234 0.0961 15dop C23 1996 -0.299 1.846 5.886 0.4802 0.0729 -0.1507 15dop C19 1997 -0.422 1.757 5.922 0.1663 0.5177 0.3457 15dop N1 1998 -0.530 1.833 5.985 -0.3724 -0.1125 -0.4642 15dop C20 1999 -0.652 1.742 5.981 -0.5010 0.3613 0.7565 15dop H36 2000 -0.716 1.764 6.066 -0.1051 2.4845 0.5610 15dop H37 2001 -0.602 1.645 5.983 0.5212 0.8283 -0.4163 15dop H38 2002 -0.711 1.759 5.891 0.4015 -1.3530 -0.2229 15dop C21 2003 -0.548 1.961 5.919 0.4629 0.3094 0.4930 15dop H39 2004 -0.636 2.009 5.963 1.2700 1.3765 0.9916 15dop H40 2005 -0.551 1.952 5.811 1.2205 1.0938 0.4003 15dop H41 2006 -0.457 2.015 5.947 -0.4115 0.9575 2.2533 15dop C22 2007 -0.495 1.863 6.128 0.0064 0.2290 -0.2789 15dop H42 2008 -0.402 1.918 6.141 -0.3437 0.8786 -0.4756 15dop H43 2009 -0.486 1.768 6.180 -1.2426 -0.2639 -0.9105 15dop H44 2010 -0.583 1.910 6.174 -0.2276 -1.1473 0.7703 15dop H34 2011 -0.452 1.708 5.830 -1.8012 1.7133 0.2878 15dop H35 2012 -0.387 1.671 5.980 0.1439 2.4637 3.5160 15dop H45 2013 -0.263 1.897 5.976 1.2089 -0.7733 0.0520 15dop H46 2014 -0.327 1.915 5.806 -1.4040 2.1036 2.0978 15dop H47 2015 -0.191 1.918 5.592 0.8804 -0.1150 1.7622 15dop H48 2016 -0.225 1.736 5.575 -0.4067 0.1879 -0.2103 15dop H49 2017 -0.060 1.743 5.383 0.3411 0.4835 -1.0891 15dop O6 2018 -0.073 1.957 5.396 0.2962 -0.0134 0.1101 15dop C27 2019 0.042 1.975 5.332 -0.7564 -0.1014 -0.0215 15dop O8 2020 0.103 1.884 5.280 -0.3193 -0.1215 0.3424 15dop C28 2021 0.082 2.119 5.324 0.4993 0.1968 -1.3011 15dop H52 2022 0.190 2.124 5.335 0.7448 2.2207 -3.8905 15dop H53 2023 0.043 2.177 5.408 -0.2997 1.2617 -2.3777 15dop C29 2024 0.023 2.185 5.204 -0.2635 -0.3189 -0.5066 15dop H54 2025 0.063 2.140 5.113 -1.9383 -1.7378 -0.5915 15dop H55 2026 0.050 2.291 5.202 -0.1079 -0.3514 -0.1240 15dop C30 2027 -0.130 2.189 5.199 0.2013 -0.1492 -0.2201 15dop H56 2028 -0.174 2.224 5.292 -0.3015 -1.0447 -0.1109 15dop H57 2029 -0.168 2.089 5.177 0.2052 -0.0179 -0.8287 15dop C31 2030 -0.181 2.288 5.087 -0.1132 0.5440 -0.6800 15dop H58 2031 -0.103 2.300 5.011 -0.5399 1.0157 -1.0517 15dop H59 2032 -0.212 2.381 5.134 -0.7998 0.6863 -1.3931 15dop C32 2033 -0.316 2.247 5.021 0.4929 0.5438 0.3633 15dop H60 2034 -0.371 2.341 5.016 -4.6367 -2.1039 0.8478 15dop H61 2035 -0.364 2.182 5.094 0.1647 1.6994 1.2124 15dop C33 2036 -0.307 2.182 4.881 -0.1209 -0.0520 0.7172 15dop H62 2037 -0.408 2.148 4.854 -0.4846 1.0146 0.6955 15dop H63 2038 -0.246 2.092 4.884 -1.9944 -1.4050 0.2091 15dop C34 2039 -0.244 2.271 4.764 0.6445 0.6088 -0.0954 15dop H64 2040 -0.201 2.359 4.812 -2.4428 1.2448 1.7729 15dop H65 2041 -0.322 2.304 4.694 -1.1981 -3.3292 -0.1874 15dop C35 2042 -0.133 2.192 4.699 0.5842 0.4251 -0.6366 15dop H66 2043 -0.033 2.202 4.740 1.2508 -0.6555 -1.9245 15dop C36 2044 -0.146 2.107 4.598 -0.1245 -0.1495 1.0810 15dop H67 2045 -0.054 2.060 4.567 -0.2011 -0.8403 1.8806 15dop C37 2046 -0.274 2.058 4.525 -0.2075 -0.4376 -0.5481 15dop H68 2047 -0.357 2.055 4.595 -1.0364 -0.7173 -1.5292 15dop H69 2048 -0.263 1.966 4.468 -3.4800 1.0811 -4.0865 15dop C38 2049 -0.312 2.154 4.416 -0.3003 -0.2853 0.0799 15dop H70 2050 -0.223 2.161 4.353 0.6556 -1.7587 1.2019 15dop H71 2051 -0.328 2.255 4.454 -0.6785 -0.1388 -0.4706 15dop C39 2052 -0.435 2.121 4.329 -0.1060 0.4753 0.1490 15dop H72 2053 -0.530 2.120 4.383 -0.0860 -0.8340 0.2084 15dop H73 2054 -0.422 2.019 4.291 -1.8674 0.4741 -0.5338 15dop C40 2055 -0.449 2.223 4.214 0.3655 0.1072 0.7265 15dop H74 2056 -0.354 2.214 4.160 -0.4131 0.2258 -0.7033 15dop H75 2057 -0.455 2.321 4.261 -0.2253 0.9875 -1.0808 15dop C41 2058 -0.581 2.210 4.125 -0.0587 0.8076 0.6602 15dop H76 2059 -0.569 2.291 4.053 1.8789 -0.4206 -0.4950 15dop H77 2060 -0.672 2.224 4.184 -0.9660 -4.1666 0.8488 15dop C42 2061 -0.594 2.069 4.058 0.0313 -0.1720 -0.3242 15dop H78 2062 -0.693 2.054 4.013 0.1449 -1.1249 -0.2792 15dop H79 2063 -0.579 1.995 4.137 -0.2603 1.0627 0.9170 15dop C43 2064 -0.496 2.040 3.945 -0.4149 0.2463 -0.2422 15dop H80 2065 -0.396 2.040 3.988 -1.6056 2.4713 2.9613 15dop H81 2066 -0.494 2.123 3.874 -0.7686 1.0580 0.6686 15dop C44 2067 -0.536 1.903 3.888 0.0269 0.3055 0.4908 15dop H82 2068 -0.616 1.925 3.818 2.1456 0.8082 -1.9228 15dop H83 2069 -0.568 1.829 3.962 -1.2266 -1.2577 -1.5314 15dop H84 2070 -0.454 1.859 3.831 0.9793 -0.0052 2.0409 16dop C18 2071 4.790 1.931 4.137 0.0403 0.2168 -0.0978 16dop H31 2072 4.692 1.885 4.124 -0.2699 0.5422 1.0138 16dop H32 2073 4.775 2.034 4.171 0.5226 0.4303 -0.5207 16dop H33 2074 4.857 1.868 4.196 -1.2529 -0.4092 0.7408 16dop C17 2075 4.853 1.936 3.995 0.9301 0.1400 -0.0279 16dop H29 2076 4.847 1.836 3.953 1.1232 0.2888 -0.4148 16dop H30 2077 4.778 1.985 3.933 -0.3526 -1.0477 0.5255 16dop C16 2078 4.987 2.001 3.973 -1.0555 0.0622 0.3448 16dop H27 2079 5.003 2.108 3.989 2.0993 -0.4133 1.0257 16dop H28 2080 5.058 1.952 4.039 -1.2252 0.9038 1.1692 16dop C15 2081 5.031 1.971 3.831 -1.0595 -0.5510 -0.4072 16dop H25 2082 5.020 1.865 3.805 0.3982 -0.7649 -0.2331 16dop H26 2083 4.974 2.029 3.758 -1.7991 0.0124 0.5977 16dop C14 2084 5.171 2.009 3.800 -0.4187 0.1495 0.0653 16dop H23 2085 5.205 1.982 3.700 0.8636 -3.3025 1.2631 16dop H24 2086 5.184 2.116 3.813 -0.0384 -0.1143 2.3403 16dop C13 2087 5.268 1.936 3.893 -0.3796 -0.4414 0.2728 16dop H21 2088 5.270 1.978 3.994 1.1523 -1.2282 0.6033 16dop H22 2089 5.229 1.834 3.890 0.2162 -0.6377 -2.3211 16dop C12 2090 5.411 1.934 3.841 -0.2797 -0.2534 0.2050 16dop H19 2091 5.419 1.913 3.734 1.5764 1.1321 0.0012 16dop H20 2092 5.451 2.036 3.846 -0.6015 -0.0534 -1.0412 16dop C11 2093 5.500 1.842 3.923 0.0012 0.0631 0.4016 16dop H17 2094 5.480 1.853 4.030 2.1689 0.6484 0.8073 16dop H18 2095 5.475 1.738 3.904 -1.2183 0.2068 1.1050 16dop C10 2096 5.650 1.863 3.909 0.1967 -0.0020 -0.1369 16dop H16 2097 5.703 1.820 3.824 -0.2143 0.7143 -0.7659 16dop C9 2098 5.727 1.940 3.991 0.0327 0.2993 -0.1945 16dop H15 2099 5.835 1.945 3.976 0.1664 -2.0988 -0.5324 16dop C8 2100 5.677 2.030 4.110 -0.4110 0.4365 0.1776 16dop H13 2101 5.745 2.115 4.114 -0.5753 0.6421 -1.1411 16dop H14 2102 5.581 2.067 4.072 -0.5929 -0.6448 -0.4504 16dop C7 2103 5.662 1.956 4.248 -0.1531 0.0052 -0.0856 16dop H11 2104 5.589 1.878 4.227 0.3827 -0.0858 -1.7552 16dop H12 2105 5.758 1.924 4.288 1.0624 1.8666 -1.3638 16dop C6 2106 5.600 2.063 4.343 -0.1011 0.6427 0.3147 16dop H9 2107 5.672 2.142 4.365 0.9329 1.1630 -3.9639 16dop H10 2108 5.511 2.111 4.301 -0.0334 0.0608 -0.5291 16dop C5 2109 5.555 1.992 4.466 0.4027 0.3166 0.8550 16dop H7 2110 5.498 1.903 4.439 -0.3188 0.7213 1.0180 16dop H8 2111 5.645 1.965 4.522 -0.0248 -0.2276 1.2872 16dop C4 2112 5.469 2.080 4.558 0.4594 -0.0710 0.5474 16dop H5 2113 5.537 2.162 4.581 0.6061 -0.1650 0.4506 16dop H6 2114 5.392 2.128 4.497 2.3172 1.7121 -0.5178 16dop C3 2115 5.428 2.006 4.683 -0.5496 0.7442 0.0994 16dop H3 2116 5.410 1.899 4.666 -2.3472 0.9207 0.6487 16dop H4 2117 5.510 1.995 4.753 0.3755 2.4704 -0.6552 16dop C2 2118 5.309 2.077 4.759 -0.0958 -0.6068 -0.1433 16dop H1 2119 5.329 2.184 4.766 2.0421 -0.8168 -1.7936 16dop H2 2120 5.215 2.065 4.705 -1.0393 -1.1014 1.5514 16dop C1 2121 5.290 2.023 4.898 0.2537 -0.7499 0.2873 16dop O1 2122 5.289 2.095 4.996 -0.2959 -0.1981 0.1984 16dop O7 2123 5.257 1.891 4.900 -0.0548 0.3634 0.2549 16dop C26 2124 5.230 1.820 5.023 -0.6051 0.9515 -0.5074 16dop H50 2125 5.306 1.824 5.101 -3.0696 -1.3553 2.2564 16dop H51 2126 5.135 1.855 5.064 0.4609 0.6459 2.4462 16dop C25 2127 5.212 1.675 4.996 -0.9608 0.4816 -0.6223 16dop C24 2128 5.163 1.605 5.130 0.3850 -0.6305 0.5016 16dop O4 2129 5.275 1.589 5.228 0.0768 0.0095 0.0491 16dop P1 2130 5.257 1.546 5.381 0.2871 -0.3218 -0.0608 16dop O2 2131 5.125 1.496 5.429 0.5045 -0.2831 -0.0923 16dop O3 2132 5.348 1.440 5.430 -0.1578 0.1339 -0.3521 16dop O5 2133 5.283 1.689 5.455 -0.3779 0.0924 0.1316 16dop C23 2134 5.167 1.749 5.527 0.1791 -0.0687 -0.2522 16dop C19 2135 5.212 1.903 5.558 0.1628 0.8256 -0.0255 16dop N1 2136 5.332 1.910 5.649 -0.6671 -0.2397 -0.3848 16dop C20 2137 5.341 2.043 5.705 -0.3307 -0.1947 -0.4332 16dop H36 2138 5.248 2.077 5.750 1.6031 1.5751 2.5549 16dop H37 2139 5.374 2.108 5.623 1.5671 0.5890 0.8864 16dop H38 2140 5.429 2.054 5.768 -0.1721 -1.2801 -0.4525 16dop C21 2141 5.464 1.876 5.576 0.3648 0.1578 0.0749 16dop H39 2142 5.459 1.928 5.480 -0.3810 -0.2158 -0.0980 16dop H40 2143 5.480 1.771 5.550 -1.1759 -0.0927 0.0954 16dop H41 2144 5.548 1.914 5.635 0.6053 0.2186 -0.3028 16dop C22 2145 5.325 1.823 5.764 -0.2518 0.9021 -0.9999 16dop H42 2146 5.408 1.833 5.835 -2.7428 -0.2614 2.3465 16dop H43 2147 5.320 1.719 5.732 -0.4044 0.2755 0.9403 16dop H44 2148 5.233 1.835 5.821 0.9325 0.2535 1.1792 16dop H34 2149 5.233 1.955 5.464 0.8888 -0.0463 -0.3664 16dop H35 2150 5.130 1.957 5.605 -1.7133 -0.6858 -1.3931 16dop H45 2151 5.080 1.752 5.461 0.4961 -0.3317 -0.6843 16dop H46 2152 5.159 1.687 5.617 0.3839 -2.7362 -1.9689 16dop H47 2153 5.082 1.662 5.176 -0.2446 -0.1084 -1.1768 16dop H48 2154 5.136 1.503 5.105 -0.4086 0.0964 -1.8787 16dop H49 2155 5.136 1.658 4.919 -0.7823 0.5562 -0.8154 16dop O6 2156 5.342 1.610 4.953 -0.0594 -0.4086 -0.0942 16dop C27 2157 5.340 1.489 4.895 -0.6413 0.9035 -0.1724 16dop O8 2158 5.233 1.427 4.868 0.1214 0.0075 -0.8914 16dop C28 2159 5.478 1.433 4.852 0.6690 0.5318 -0.5865 16dop H52 2160 5.468 1.330 4.817 -0.2289 0.8537 -1.2951 16dop H53 2161 5.536 1.432 4.945 -2.5258 -1.0074 1.5762 16dop C29 2162 5.536 1.521 4.746 -0.3614 -0.6005 0.1585 16dop H54 2163 5.567 1.617 4.787 -2.1665 0.3896 -0.6595 16dop H55 2164 5.463 1.557 4.673 1.5104 -0.8410 -1.9143 16dop C30 2165 5.648 1.461 4.672 -0.3664 -0.0651 -0.1361 16dop H56 2166 5.618 1.372 4.617 -1.6713 0.1185 0.2444 16dop H57 2167 5.717 1.429 4.750 1.3413 0.1951 -1.4973 16dop C31 2168 5.710 1.572 4.586 0.4435 0.5039 -0.0920 16dop H58 2169 5.736 1.657 4.649 -0.4611 1.7492 -1.3068 16dop H59 2170 5.634 1.618 4.521 -0.5107 0.5493 1.0352 16dop C32 2171 5.830 1.520 4.505 -0.4077 -0.1676 0.0396 16dop H60 2172 5.804 1.430 4.450 -0.1731 0.9442 -1.9760 16dop H61 2173 5.908 1.494 4.577 -2.8334 -1.1276 2.4908 16dop C33 2174 5.877 1.622 4.402 -0.0067 -0.2139 0.0064 16dop H62 2175 5.922 1.702 4.462 0.0865 -1.4089 1.5912 16dop H63 2176 5.797 1.661 4.339 -0.4377 -0.8073 0.1812 16dop C34 2177 5.986 1.555 4.313 -0.4869 0.0954 0.2351 16dop H64 2178 5.940 1.477 4.252 1.3430 -2.1316 1.5657 16dop H65 2179 6.064 1.513 4.377 -0.9518 -2.9838 -1.0395 16dop C35 2180 6.050 1.663 4.222 -0.4632 0.3252 -0.0095 16dop H66 2181 6.028 1.764 4.254 0.9933 -0.0260 2.3279 16dop C36 2182 6.131 1.644 4.122 0.1817 -0.6201 -0.4959 16dop H67 2183 6.158 1.728 4.059 1.1046 -0.2574 0.3591 16dop C37 2184 6.189 1.517 4.077 -0.5758 0.2411 -0.3557 16dop H68 2185 6.139 1.471 3.991 2.1877 -2.5930 -0.6044 16dop H69 2186 6.200 1.443 4.157 1.6265 -0.5282 -1.2956 16dop C38 2187 6.334 1.540 4.042 -0.5188 0.2849 0.3541 16dop H70 2188 6.378 1.602 4.120 -0.8469 0.8002 0.1383 16dop H71 2189 6.347 1.587 3.944 -1.8516 -0.4079 -0.1808 16dop C39 2190 6.416 1.406 4.027 -0.5822 -0.4599 -0.6480 16dop H72 2191 6.514 1.433 3.988 0.1936 -3.0576 -0.6715 16dop H73 2192 6.369 1.348 3.947 -0.9108 -0.5931 -0.3622 16dop C40 2193 6.425 1.331 4.167 -0.8478 -0.1575 0.1426 16dop H74 2194 6.333 1.271 4.176 -1.8108 1.1374 -0.7212 16dop H75 2195 6.428 1.396 4.255 -0.0663 -0.0734 0.0613 16dop C41 2196 6.548 1.229 4.166 0.9010 -0.3843 0.2534 16dop H76 2197 6.639 1.288 4.153 -0.3564 1.4344 -0.5963 16dop H77 2198 6.528 1.164 4.080 -0.7327 -1.6600 1.5399 16dop C42 2199 6.558 1.142 4.287 0.0045 0.1476 -0.4668 16dop H78 2200 6.476 1.071 4.276 -1.3905 0.9852 3.2670 16dop H79 2201 6.537 1.197 4.378 -0.7203 0.9407 -1.0927 16dop C43 2202 6.695 1.069 4.308 -0.5987 0.2891 -0.1187 16dop H80 2203 6.715 0.999 4.227 1.9355 -4.1396 3.8826 16dop H81 2204 6.678 1.003 4.393 -1.3521 0.1780 -0.3390 16dop C44 2205 6.815 1.169 4.335 -1.0326 0.2854 -0.2594 16dop H82 2206 6.794 1.226 4.426 1.6179 0.2919 0.4199 16dop H83 2207 6.827 1.239 4.252 -2.4948 0.3619 -0.4325 16dop H84 2208 6.915 1.128 4.348 0.6464 3.9179 -0.2666 17dop C18 2209 1.214 3.044 3.102 -0.5634 -0.2060 0.1986 17dop H31 2210 1.126 3.104 3.079 0.5898 1.5641 0.2600 17dop H32 2211 1.245 3.010 3.003 0.5960 0.5221 0.2917 17dop H33 2212 1.280 3.122 3.141 -0.4215 1.2670 -2.7478 17dop C17 2213 1.196 2.936 3.206 -0.2729 -0.2366 0.2424 17dop H29 2214 1.101 2.890 3.178 -0.5664 -0.6148 1.7413 17dop H30 2215 1.280 2.866 3.205 -1.1669 -1.3276 0.5573 17dop C16 2216 1.183 2.994 3.346 0.3617 0.2867 -0.5313 17dop H27 2217 1.249 3.079 3.361 -0.7285 1.7462 -3.2721 17dop H28 2218 1.083 3.035 3.361 -0.6943 -0.5049 -4.3031 17dop C15 2219 1.199 2.884 3.449 0.2197 -0.3973 -0.4861 17dop H25 2220 1.106 2.826 3.442 -0.6461 0.6551 1.4501 17dop H26 2221 1.282 2.816 3.428 0.3705 -1.1736 2.2330 17dop C14 2222 1.218 2.921 3.594 0.0964 -0.4843 0.1261 17dop H23 2223 1.251 2.828 3.642 -2.0338 -1.3459 0.0480 17dop H24 2224 1.291 2.999 3.615 2.1707 -2.4933 0.7998 17dop C13 2225 1.080 2.954 3.657 0.3433 0.1363 -1.0145 17dop H21 2226 1.044 3.047 3.614 -1.5060 -0.6809 -1.3506 17dop H22 2227 1.002 2.878 3.645 -2.0179 2.2173 0.2898 17dop C12 2228 1.098 2.988 3.804 0.3420 0.6734 -0.6353 17dop H19 2229 1.203 3.008 3.829 -0.0808 -0.1279 1.9979 17dop H20 2230 1.036 3.070 3.841 1.1861 1.4220 -0.8307 17dop C11 2231 1.055 2.865 3.892 0.5602 -0.8166 0.3664 17dop H17 2232 1.117 2.779 3.866 2.4401 1.1113 -2.0078 17dop H18 2233 1.076 2.887 3.997 1.6079 0.1165 -0.0257 17dop C10 2234 0.903 2.830 3.879 -0.0121 0.2631 0.6160 17dop H16 2235 0.872 2.763 3.800 -0.2037 0.9760 0.0792 17dop C9 2236 0.816 2.865 3.975 -0.5807 -0.0179 0.3940 17dop H15 2237 0.713 2.830 3.968 -0.8638 0.3066 2.3543 17dop C8 2238 0.842 2.949 4.098 0.3746 -0.2514 0.3326 17dop H13 2239 0.915 3.025 4.069 1.7029 -1.7039 -0.2186 17dop H14 2240 0.751 3.006 4.121 0.4454 -0.6814 1.7910 17dop C7 2241 0.894 2.860 4.213 0.2676 0.3097 0.6545 17dop H11 2242 0.810 2.793 4.229 -0.4070 0.7830 -0.7582 17dop H12 2243 0.974 2.802 4.167 -1.9512 -0.4332 -2.6338 17dop C6 2244 0.937 2.943 4.339 -1.2719 0.2763 -0.3946 17dop H9 2245 1.025 2.999 4.307 2.2421 -3.0667 2.4924 17dop H10 2246 0.855 3.006 4.373 -0.4942 0.3912 1.3688 17dop C5 2247 0.982 2.857 4.453 0.5751 -0.2509 0.6900 17dop H7 2248 0.897 2.801 4.491 -0.6976 1.2500 0.1695 17dop H8 2249 1.051 2.780 4.419 0.7002 0.5456 -0.9675 17dop C4 2250 1.049 2.941 4.563 -0.1398 -0.6802 0.1576 17dop H5 2251 1.149 2.958 4.524 -0.8968 0.1242 -1.5180 17dop H6 2252 1.004 3.040 4.578 1.8098 0.1624 0.7758 17dop C3 2253 1.050 2.868 4.698 -0.0432 -0.1197 -0.1619 17dop H3 2254 1.089 2.933 4.776 0.0056 -2.0248 1.4932 17dop H4 2255 0.946 2.844 4.722 -0.2475 -1.4162 -2.0800 17dop C2 2256 1.141 2.734 4.701 0.5722 0.5524 0.3757 17dop H1 2257 1.102 2.663 4.627 0.4526 -0.2970 1.2441 17dop H2 2258 1.246 2.747 4.673 1.2408 -0.6286 2.1501 17dop C1 2259 1.148 2.658 4.834 -0.5388 -0.4158 -0.1314 17dop O1 2260 1.083 2.689 4.935 0.0561 0.2352 0.2670 17dop O7 2261 1.224 2.544 4.827 0.3117 -0.3021 -0.3617 17dop C26 2262 1.233 2.466 4.947 0.4286 -0.1022 -0.0312 17dop H50 2263 1.307 2.386 4.949 -0.0190 -0.6047 3.4881 17dop H51 2264 1.249 2.537 5.028 -0.8131 -0.3506 0.4640 17dop C25 2265 1.095 2.393 4.973 -0.1323 0.3630 0.0141 17dop C24 2266 1.069 2.359 5.121 0.0066 -0.4407 0.5703 17dop O4 2267 1.184 2.292 5.175 0.3500 -0.1944 0.1392 17dop P1 2268 1.203 2.278 5.330 0.2916 -0.0738 -0.1292 17dop O2 2269 1.117 2.373 5.403 0.2344 0.1470 -0.4900 17dop O3 2270 1.170 2.144 5.380 0.6903 -0.0305 0.5639 17dop O5 2271 1.367 2.299 5.348 -0.1689 0.4095 0.3073 17dop C23 2272 1.436 2.239 5.463 -0.3170 -0.1737 -0.2496 17dop C19 2273 1.577 2.298 5.476 0.2656 0.0738 -0.1004 17dop N1 2274 1.580 2.428 5.542 0.1499 -0.0628 -0.5808 17dop C20 2275 1.718 2.486 5.509 -0.3791 0.1285 -0.1886 17dop H36 2276 1.712 2.533 5.411 -2.0608 -0.2743 -0.3116 17dop H37 2277 1.806 2.421 5.510 1.0114 1.9346 1.6291 17dop H38 2278 1.740 2.570 5.574 3.7516 0.3483 -1.5621 17dop C21 2279 1.574 2.412 5.689 0.0102 -0.9151 0.3881 17dop H39 2280 1.668 2.360 5.712 2.0810 1.7768 -1.2679 17dop H40 2281 1.491 2.362 5.739 -0.3221 0.7811 1.5852 17dop H41 2282 1.587 2.512 5.730 -0.3911 -0.8559 0.3655 17dop C22 2283 1.465 2.521 5.497 -0.0069 0.1770 -0.0403 17dop H42 2284 1.369 2.478 5.526 0.0704 -0.2674 -0.4365 17dop H43 2285 1.465 2.528 5.388 0.3794 -0.3381 -0.0761 17dop H44 2286 1.470 2.617 5.549 -0.1846 0.7761 -1.1008 17dop H34 2287 1.656 2.238 5.521 2.2857 2.3777 -0.3574 17dop H35 2288 1.602 2.322 5.373 -0.7543 1.9133 0.0248 17dop H45 2289 1.377 2.255 5.554 0.3294 -0.9880 0.3345 17dop H46 2290 1.441 2.130 5.455 -2.1076 -0.2915 -0.0200 17dop H47 2291 1.034 2.448 5.174 -1.2676 -0.2323 -0.5631 17dop H48 2292 0.984 2.290 5.124 -0.5447 0.1796 -0.3011 17dop H49 2293 1.008 2.447 4.935 -1.9571 -0.7892 2.2969 17dop O6 2294 1.097 2.270 4.896 0.4864 0.0764 0.5188 17dop C27 2295 0.987 2.201 4.892 0.0439 -0.0031 0.1352 17dop O8 2296 0.876 2.239 4.928 -0.2858 -0.6295 0.2456 17dop C28 2297 1.010 2.077 4.816 -0.0538 -0.0861 -0.0145 17dop H52 2298 1.104 2.080 4.762 -0.9626 -2.4139 -1.8694 17dop H53 2299 0.932 2.060 4.742 0.5800 -0.4543 -0.6080 17dop C29 2300 1.019 1.949 4.909 -0.5449 0.1920 0.1948 17dop H54 2301 0.919 1.928 4.947 -1.5922 -0.3724 -2.6283 17dop H55 2302 1.083 1.956 4.997 -0.0746 -0.5454 -0.0772 17dop C30 2303 1.065 1.822 4.829 -0.1563 -0.3201 0.3860 17dop H56 2304 1.161 1.841 4.780 1.2872 2.7689 3.8590 17dop H57 2305 0.990 1.798 4.754 1.3878 1.2004 -1.7862 17dop C31 2306 1.066 1.702 4.936 0.1938 0.3564 0.4063 17dop H58 2307 0.969 1.692 4.985 -0.3667 -3.4798 -1.1914 17dop H59 2308 1.141 1.731 5.010 0.0340 4.0184 -0.6444 17dop C32 2309 1.093 1.572 4.871 0.7179 0.7676 -0.0112 17dop H60 2310 1.028 1.548 4.787 -1.0833 1.4082 1.1334 17dop H61 2311 1.078 1.492 4.943 -1.7578 0.2755 -0.9687 17dop C33 2312 1.233 1.553 4.814 -0.5876 -0.1283 -0.1693 17dop H62 2313 1.312 1.560 4.889 0.1105 -0.7263 -0.8271 17dop H63 2314 1.247 1.631 4.739 -0.4942 0.3248 0.3154 17dop C34 2315 1.251 1.420 4.739 -0.0004 0.1317 0.8643 17dop H64 2316 1.181 1.420 4.655 1.3376 -1.1417 -0.3064 17dop H65 2317 1.212 1.340 4.802 0.4002 -1.3808 -0.7584 17dop C35 2318 1.395 1.417 4.681 -0.1025 -0.0515 -0.0446 17dop H66 2319 1.396 1.456 4.579 0.3622 0.7560 0.2644 17dop C36 2320 1.508 1.365 4.736 0.2632 0.9748 0.4013 17dop H67 2321 1.605 1.387 4.691 -0.9399 0.7312 -2.5828 17dop C37 2322 1.514 1.300 4.874 0.4822 0.0604 -0.5326 17dop H68 2323 1.417 1.312 4.922 0.7128 -0.0950 -0.0250 17dop H69 2324 1.594 1.352 4.928 -1.8765 1.4101 1.9052 17dop C38 2325 1.540 1.152 4.859 -1.0207 0.2050 -0.5000 17dop H70 2326 1.566 1.110 4.957 -1.6047 -1.4207 -1.0197 17dop H71 2327 1.622 1.124 4.792 -0.7466 -0.3690 0.0670 17dop C39 2328 1.421 1.074 4.796 -0.1436 -0.2132 -0.7887 17dop H72 2329 1.412 1.094 4.689 -0.6322 0.9537 -0.5486 17dop H73 2330 1.331 1.114 4.842 -1.9833 -2.5308 -2.1765 17dop C40 2331 1.426 0.921 4.818 -0.3409 0.4076 -0.2263 17dop H74 2332 1.445 0.914 4.925 1.9564 0.6418 -0.5708 17dop H75 2333 1.516 0.880 4.772 -0.2102 1.5623 -1.0471 17dop C41 2334 1.302 0.837 4.785 0.7877 0.1046 -0.2692 17dop H76 2335 1.259 0.864 4.688 0.2388 1.2278 0.2525 17dop H77 2336 1.211 0.858 4.842 -0.3998 0.5063 -2.2120 17dop C42 2337 1.343 0.690 4.797 -0.8686 -0.9634 -0.3929 17dop H78 2338 1.380 0.664 4.897 -1.4623 2.0569 0.7420 17dop H79 2339 1.425 0.679 4.726 0.8171 -1.2510 1.5123 17dop C43 2340 1.235 0.588 4.765 -0.6719 0.4864 0.2081 17dop H80 2341 1.272 0.485 4.761 -1.2227 0.2531 0.9682 17dop H81 2342 1.204 0.607 4.662 -0.2870 2.6601 0.4339 17dop C44 2343 1.107 0.611 4.846 -0.4153 -0.1406 -0.5617 17dop H82 2344 1.054 0.705 4.829 0.0946 0.2262 -0.1578 17dop H83 2345 1.137 0.629 4.949 -2.7331 0.5043 0.0448 17dop H84 2346 1.042 0.524 4.847 0.3349 -0.7057 0.4437 18dop C18 2347 2.414 0.498 3.438 -0.8323 0.0039 -0.3523 18dop H31 2348 2.326 0.528 3.496 -1.2450 -1.3432 -0.2452 18dop H32 2349 2.372 0.455 3.347 -0.7341 1.7684 -1.2738 18dop H33 2350 2.476 0.582 3.407 0.7448 -0.6630 0.8411 18dop C17 2351 2.500 0.396 3.527 -0.0427 -0.4079 0.6895 18dop H29 2352 2.579 0.355 3.464 -0.5870 2.0628 -1.8191 18dop H30 2353 2.553 0.436 3.614 1.7980 -2.5947 0.6579 18dop C16 2354 2.406 0.286 3.571 -0.4195 -0.7759 -0.2131 18dop H27 2355 2.337 0.328 3.645 -0.1085 -1.4465 0.4767 18dop H28 2356 2.342 0.249 3.490 -0.6927 -2.4087 0.7020 18dop C15 2357 2.478 0.166 3.639 0.2992 -0.2716 0.8397 18dop H25 2358 2.514 0.103 3.558 -0.3184 1.8129 -1.1625 18dop H26 2359 2.563 0.200 3.699 -0.8742 0.3250 2.2345 18dop C14 2360 2.371 0.096 3.722 -0.7877 0.5487 0.0658 18dop H23 2361 2.321 0.162 3.793 -2.5270 0.5882 -1.1469 18dop H24 2362 2.288 0.071 3.656 -1.0651 2.4300 -0.3420 18dop C13 2363 2.411 -0.044 3.782 -0.1462 -0.1600 -0.1210 18dop H21 2364 2.328 -0.079 3.844 0.5680 -2.4558 -0.3604 18dop H22 2365 2.442 -0.111 3.701 -1.6823 0.7585 -1.5296 18dop C12 2366 2.527 -0.032 3.876 -0.5517 0.3837 0.3740 18dop H19 2367 2.614 -0.021 3.811 1.0402 0.7490 2.4807 18dop H20 2368 2.528 0.051 3.946 -1.2112 -0.3461 1.2802 18dop C11 2369 2.561 -0.163 3.944 0.2347 -0.7030 0.1633 18dop H17 2370 2.567 -0.242 3.869 -1.4269 -0.8611 0.1649 18dop H18 2371 2.660 -0.152 3.989 -0.0433 0.1114 0.5947 18dop C10 2372 2.470 -0.194 4.065 0.0038 0.6544 0.0436 18dop H16 2373 2.402 -0.276 4.048 0.7688 0.0726 -0.2751 18dop C9 2374 2.480 -0.130 4.184 0.3601 -0.3881 0.2625 18dop H15 2375 2.408 -0.160 4.260 1.0589 -0.1515 1.0319 18dop C8 2376 2.572 -0.022 4.225 0.1606 0.7712 -0.9375 18dop H13 2377 2.667 -0.008 4.172 1.7977 0.7692 1.8089 18dop H14 2378 2.522 0.073 4.205 -0.0993 0.2405 -3.1440 18dop C7 2379 2.593 -0.013 4.382 0.2198 -0.1324 -0.1976 18dop H11 2380 2.531 -0.091 4.427 -0.3718 1.0839 1.1735 18dop H12 2381 2.697 -0.025 4.411 1.0011 1.1531 -2.2750 18dop C6 2382 2.537 0.125 4.438 -0.2209 0.1214 -0.0589 18dop H9 2383 2.585 0.208 4.384 -0.4928 0.3524 0.0553 18dop H10 2384 2.430 0.130 4.419 0.2756 3.0435 -3.1798 18dop C5 2385 2.555 0.139 4.588 -0.0292 -0.6225 -0.0956 18dop H7 2386 2.504 0.057 4.640 3.1556 -2.8206 -0.1440 18dop H8 2387 2.660 0.116 4.609 -0.1845 -1.3859 -0.1295 18dop C4 2388 2.518 0.280 4.636 0.2366 -0.4648 -0.2794 18dop H5 2389 2.602 0.344 4.609 -0.1166 -0.7662 -2.1908 18dop H6 2390 2.429 0.317 4.585 0.3365 -0.4970 -0.4778 18dop C3 2391 2.504 0.300 4.788 -0.6950 -0.1220 0.0596 18dop H3 2392 2.425 0.231 4.819 1.4383 -3.0949 -0.5870 18dop H4 2393 2.597 0.272 4.837 -1.7045 0.9037 2.7130 18dop C2 2394 2.485 0.445 4.819 -0.3834 0.2144 0.3793 18dop H1 2395 2.571 0.504 4.788 -1.3177 1.8514 0.7434 18dop H2 2396 2.400 0.483 4.762 -0.1298 0.2106 -0.0024 18dop C1 2397 2.451 0.468 4.964 -0.1581 -0.0429 -0.1957 18dop O1 2398 2.442 0.385 5.052 0.5711 -0.3096 -0.5651 18dop O7 2399 2.416 0.591 4.985 0.4896 -0.2644 0.7689 18dop C26 2400 2.355 0.633 5.111 0.2921 -0.0709 -0.4549 18dop H50 2401 2.396 0.590 5.203 -1.2232 0.7678 0.6483 18dop H51 2402 2.375 0.740 5.117 -0.6241 0.0479 1.6086 18dop C25 2403 2.201 0.603 5.109 0.2402 -0.0508 0.0346 18dop C24 2404 2.160 0.465 5.161 0.6151 -0.0705 -0.6022 18dop O4 2405 2.021 0.479 5.210 0.0649 -0.3453 0.0086 18dop P1 2406 1.942 0.363 5.289 0.1482 -0.2796 0.3247 18dop O2 2407 1.879 0.249 5.223 -0.0657 -0.1608 0.3850 18dop O3 2408 2.024 0.296 5.397 0.8312 0.7713 0.3302 18dop O5 2409 1.830 0.450 5.357 0.0154 -0.4243 -1.1001 18dop C23 2410 1.787 0.412 5.487 -0.0486 0.6294 0.5126 18dop C19 2411 1.663 0.489 5.534 -0.5170 -0.3751 -0.4690 18dop N1 2412 1.524 0.449 5.476 -0.2466 -0.4215 0.2332 18dop C20 2413 1.497 0.516 5.336 -0.5370 0.0471 -0.5634 18dop H36 2414 1.578 0.488 5.268 -1.8901 0.6130 -2.4757 18dop H37 2415 1.496 0.624 5.350 -0.3699 0.3468 -2.6703 18dop H38 2416 1.400 0.479 5.305 -2.5327 1.8789 2.8524 18dop C21 2417 1.421 0.513 5.567 -0.1467 -0.3070 0.8085 18dop H39 2418 1.395 0.437 5.641 0.0015 0.5689 1.7943 18dop H40 2419 1.327 0.537 5.517 0.7961 0.7868 -0.5114 18dop H41 2420 1.453 0.603 5.621 0.2854 0.5021 -0.7503 18dop C22 2421 1.495 0.299 5.477 -0.2396 0.3200 -0.0076 18dop H42 2422 1.389 0.287 5.451 -0.0388 1.3814 -1.4338 18dop H43 2423 1.522 0.263 5.576 2.3431 -0.6521 -0.9942 18dop H44 2424 1.560 0.261 5.398 -1.3043 0.7209 -1.1227 18dop H34 2425 1.647 0.487 5.642 -1.4142 0.1517 -0.5777 18dop H35 2426 1.676 0.596 5.516 0.2121 -0.6242 -1.4777 18dop H45 2427 1.774 0.305 5.503 0.4275 0.2462 -1.4136 18dop H46 2428 1.873 0.437 5.550 2.3189 -1.3948 -1.6544 18dop H47 2429 2.174 0.380 5.094 1.4402 0.0813 -0.6344 18dop H48 2430 2.217 0.450 5.253 0.5392 -0.4128 -0.6096 18dop H49 2431 2.150 0.674 5.175 0.2064 0.2725 -0.3352 18dop O6 2432 2.153 0.605 4.976 0.1464 -0.2092 0.0470 18dop C27 2433 2.148 0.711 4.893 -0.6800 -0.9063 0.0036 18dop O8 2434 2.187 0.826 4.922 -0.9629 0.5951 0.6869 18dop C28 2435 2.085 0.675 4.766 0.2724 -0.5331 -0.4635 18dop H52 2436 2.025 0.585 4.784 -0.8101 0.1967 -0.3512 18dop H53 2437 2.166 0.645 4.699 1.5064 -0.1511 0.8001 18dop C29 2438 2.007 0.789 4.702 -0.1907 -0.3307 -0.2460 18dop H54 2439 2.073 0.873 4.682 -0.7756 0.4431 0.9518 18dop H55 2440 1.921 0.814 4.765 0.1280 0.9261 -0.3026 18dop C30 2441 1.950 0.754 4.563 -0.1667 -0.3361 -0.0975 18dop H56 2442 2.024 0.701 4.503 -1.2943 -0.6775 -1.2224 18dop H57 2443 1.932 0.846 4.506 -0.9233 1.0665 2.2290 18dop C31 2444 1.829 0.668 4.575 -0.0109 -0.6390 -0.6044 18dop H58 2445 1.756 0.718 4.639 -1.9494 -0.6806 -2.6910 18dop H59 2446 1.846 0.572 4.623 1.3494 0.5367 1.4691 18dop C32 2447 1.762 0.644 4.440 0.1991 0.0010 0.2398 18dop H60 2448 1.832 0.609 4.363 1.7008 -1.3553 2.1195 18dop H61 2449 1.728 0.745 4.418 -1.9153 -0.3307 1.6963 18dop C33 2450 1.637 0.558 4.450 0.7535 -0.2446 0.3283 18dop H62 2451 1.560 0.602 4.515 -0.9849 -0.6304 -1.3680 18dop H63 2452 1.654 0.461 4.499 1.0982 -0.7401 -0.7524 18dop C34 2453 1.598 0.537 4.299 -0.1487 0.2211 -0.2370 18dop H64 2454 1.674 0.469 4.261 0.3164 -0.1403 1.2822 18dop H65 2455 1.609 0.632 4.246 0.5242 -0.5017 -1.4431 18dop C35 2456 1.460 0.471 4.283 -0.4000 0.3199 -0.6499 18dop H66 2457 1.460 0.374 4.332 2.3002 0.1252 -0.8993 18dop C36 2458 1.350 0.533 4.244 0.2990 0.4466 -0.0687 18dop H67 2459 1.263 0.467 4.240 1.4783 -1.1452 -0.4079 18dop C37 2460 1.330 0.670 4.190 0.3617 0.1911 -1.0459 18dop H68 2461 1.238 0.685 4.134 -0.4807 -0.2762 0.1698 18dop H69 2462 1.416 0.699 4.130 1.3080 0.0820 0.2177 18dop C38 2463 1.316 0.767 4.311 -0.3379 -1.1030 -0.3130 18dop H70 2464 1.394 0.753 4.386 1.6101 3.4406 -1.1253 18dop H71 2465 1.220 0.742 4.355 -0.4221 -0.2919 -0.0265 18dop C39 2466 1.325 0.918 4.265 -0.3443 0.8595 -0.0923 18dop H72 2467 1.251 0.941 4.188 0.9283 -0.1052 -1.6510 18dop H73 2468 1.416 0.934 4.207 -0.5270 -0.6750 -0.8421 18dop C40 2469 1.308 1.012 4.389 -0.4194 0.7973 0.2651 18dop H74 2470 1.336 1.114 4.363 -1.4159 1.2703 0.9718 18dop H75 2471 1.387 0.973 4.455 -1.4776 -0.9083 0.5984 18dop C41 2472 1.168 0.998 4.453 0.2089 -0.0199 -1.0600 18dop H76 2473 1.165 0.908 4.515 -2.8754 0.9937 0.4387 18dop H77 2474 1.089 1.004 4.379 0.1585 2.5800 -0.8869 18dop C42 2475 1.133 1.109 4.545 -0.8126 -0.8031 -0.0708 18dop H78 2476 1.127 1.206 4.494 2.0878 -0.7094 -0.3769 18dop H79 2477 1.207 1.119 4.625 -0.8883 -1.8707 0.1397 18dop C43 2478 1.001 1.083 4.611 0.0560 -0.0067 -0.1948 18dop H80 2479 0.991 0.980 4.648 1.3361 -0.5049 -1.1966 18dop H81 2480 0.931 1.098 4.529 2.3914 -0.4273 -2.3713 18dop C44 2481 0.969 1.179 4.727 -0.8040 -0.8765 0.1571 18dop H82 2482 0.974 1.286 4.703 0.9408 -0.8170 0.7143 18dop H83 2483 1.039 1.160 4.808 1.2754 0.2096 -1.2798 18dop H84 2484 0.865 1.166 4.759 -0.3052 -0.3028 2.0814 19dop C18 2485 3.246 2.527 3.603 -0.0863 -0.3184 0.6895 19dop H31 2486 3.152 2.580 3.624 0.9092 3.1024 -2.3274 19dop H32 2487 3.282 2.474 3.691 3.0228 0.9218 0.3034 19dop H33 2488 3.249 2.473 3.509 2.3919 2.2178 -0.8545 19dop C17 2489 3.358 2.630 3.573 0.0778 0.2207 0.1022 19dop H29 2490 3.427 2.581 3.504 -1.1057 1.8296 -2.3884 19dop H30 2491 3.327 2.724 3.527 1.5947 -0.0125 -1.5199 19dop C16 2492 3.440 2.666 3.699 -0.0539 -0.4766 -0.6027 19dop H27 2493 3.477 2.579 3.753 -1.2100 0.1160 1.2591 19dop H28 2494 3.532 2.713 3.666 0.2126 -1.3734 -1.1432 19dop C15 2495 3.361 2.752 3.797 -0.1141 -0.1808 0.0647 19dop H25 2496 3.301 2.829 3.747 -0.0812 -0.6007 -0.6251 19dop H26 2497 3.291 2.688 3.852 -0.9030 0.5184 -0.1024 19dop C14 2498 3.447 2.804 3.922 0.9909 -0.3510 0.6511 19dop H23 2499 3.510 2.884 3.882 -1.3045 1.2405 0.0070 19dop H24 2500 3.379 2.853 3.992 -1.7552 -1.7142 -0.9267 19dop C13 2501 3.525 2.694 3.990 0.3253 0.4382 -0.2872 19dop H21 2502 3.465 2.604 3.975 -2.8480 2.3708 -0.1630 19dop H22 2503 3.623 2.684 3.942 1.5408 0.4587 2.0626 19dop C12 2504 3.560 2.739 4.131 -0.2068 -0.0004 -0.0587 19dop H19 2505 3.623 2.828 4.126 -2.1654 1.4914 0.9615 19dop H20 2506 3.470 2.757 4.190 -0.5264 -0.2180 -0.4768 19dop C11 2507 3.638 2.625 4.196 0.8445 0.3542 -0.1307 19dop H17 2508 3.577 2.535 4.194 0.0424 0.9090 -0.8814 19dop H18 2509 3.726 2.596 4.138 -1.0386 -3.4243 -1.3883 19dop C10 2510 3.677 2.670 4.336 -0.2794 -0.2844 0.9489 19dop H16 2511 3.721 2.769 4.330 -1.0744 -0.0052 -0.6580 19dop C9 2512 3.667 2.605 4.449 0.1338 -0.6051 0.1729 19dop H15 2513 3.693 2.654 4.542 -0.3691 0.8558 -0.4261 19dop C8 2514 3.613 2.464 4.463 0.1390 -1.0077 -0.3760 19dop H13 2515 3.519 2.476 4.518 -1.4142 1.7058 -3.3100 19dop H14 2516 3.587 2.420 4.367 1.8400 0.9134 -1.7960 19dop C7 2517 3.708 2.371 4.542 0.3501 0.1571 0.1268 19dop H11 2518 3.794 2.362 4.474 0.1754 2.7050 -0.5515 19dop H12 2519 3.749 2.421 4.630 1.3649 1.3424 -0.9773 19dop C6 2520 3.638 2.238 4.587 -0.2974 -0.8414 0.5050 19dop H9 2521 3.611 2.254 4.692 0.1714 -0.5321 0.5808 19dop H10 2522 3.553 2.213 4.523 0.8963 0.0585 -1.4949 19dop C5 2523 3.733 2.121 4.568 0.0770 -0.8889 0.0265 19dop H7 2524 3.730 2.084 4.466 -1.5639 -0.6456 -0.0420 19dop H8 2525 3.831 2.165 4.587 -0.8603 1.0934 0.5715 19dop C4 2526 3.691 2.001 4.655 0.3718 -0.2259 0.0298 19dop H5 2527 3.722 2.008 4.759 -1.5838 1.1344 0.5932 19dop H6 2528 3.582 2.008 4.655 0.3963 3.1319 -3.0556 19dop C3 2529 3.758 1.863 4.598 0.6187 -0.4523 -0.5217 19dop H3 2530 3.715 1.850 4.498 -1.1208 -1.9425 0.3691 19dop H4 2531 3.865 1.883 4.585 1.1244 0.1918 3.5074 19dop C2 2532 3.738 1.745 4.693 -0.7046 0.0550 0.3557 19dop H1 2533 3.631 1.725 4.691 -0.8616 0.8909 -0.8411 19dop H2 2534 3.786 1.658 4.649 3.3752 1.9307 0.6559 19dop C1 2535 3.792 1.754 4.834 -0.3040 -0.3060 -0.3717 19dop O1 2536 3.908 1.734 4.858 -0.2116 0.1701 -0.2217 19dop O7 2537 3.700 1.785 4.923 -0.0887 0.0129 0.9563 19dop C26 2538 3.719 1.809 5.062 -0.3015 0.0931 0.1369 19dop H50 2539 3.806 1.871 5.086 0.4689 -1.0914 0.5124 19dop H51 2540 3.634 1.862 5.103 0.4926 -0.0389 2.0654 19dop C25 2541 3.739 1.680 5.148 0.2249 0.7939 0.5281 19dop C24 2542 3.727 1.711 5.298 0.7590 0.0181 -0.1972 19dop O4 2543 3.754 1.589 5.371 0.0440 -0.3422 -0.2792 19dop P1 2544 3.751 1.600 5.526 -0.0548 0.2248 0.5152 19dop O2 2545 3.829 1.484 5.571 0.8780 -0.4901 -0.0079 19dop O3 2546 3.813 1.721 5.580 -0.2968 0.4002 0.4234 19dop O5 2547 3.592 1.599 5.542 -0.4114 -0.6024 -0.4706 19dop C23 2548 3.542 1.590 5.681 0.1423 0.4379 0.5143 19dop C19 2549 3.582 1.457 5.760 0.4163 -0.1341 0.3047 19dop N1 2550 3.533 1.322 5.711 0.1023 -0.0641 0.2155 19dop C20 2551 3.562 1.212 5.806 0.3142 0.8009 -0.1817 19dop H36 2552 3.485 1.213 5.883 -0.3550 -0.3009 -0.8118 19dop H37 2553 3.665 1.219 5.841 0.4284 0.7991 -0.5181 19dop H38 2554 3.558 1.115 5.757 1.7816 0.8952 -0.5414 19dop C21 2555 3.588 1.283 5.580 -0.4307 0.3912 -0.3877 19dop H39 2556 3.696 1.282 5.593 -0.3705 2.2357 -0.5271 19dop H40 2557 3.552 1.348 5.501 -0.4072 1.6190 0.5720 19dop H41 2558 3.566 1.179 5.557 1.2003 0.0672 -0.5875 19dop C22 2559 3.383 1.315 5.691 -0.1419 0.2475 -0.6440 19dop H42 2560 3.340 1.360 5.780 1.6005 -2.7487 1.8916 19dop H43 2561 3.362 1.208 5.691 3.0278 -0.5843 2.8794 19dop H44 2562 3.345 1.376 5.609 -0.5478 0.2785 -0.4325 19dop H34 2563 3.690 1.446 5.763 0.3011 -1.4992 4.0927 19dop H35 2564 3.551 1.467 5.864 0.3628 0.8236 0.2096 19dop H45 2565 3.583 1.673 5.739 -0.2426 0.9999 -0.0110 19dop H46 2566 3.432 1.591 5.686 0.1453 0.8911 0.5147 19dop H47 2567 3.793 1.788 5.339 1.6248 0.9111 -3.0866 19dop H48 2568 3.626 1.746 5.323 1.4353 0.0510 2.8725 19dop H49 2569 3.656 1.613 5.122 -0.4157 1.8980 -0.2961 19dop O6 2570 3.877 1.637 5.118 -0.2464 -0.5563 -0.1378 19dop C27 2571 3.895 1.506 5.092 -0.3406 0.5987 0.0978 19dop O8 2572 3.809 1.422 5.098 0.3384 -0.0823 -0.1481 19dop C28 2573 4.033 1.473 5.034 0.3796 0.0383 0.3862 19dop H52 2574 4.076 1.398 5.100 1.3764 0.3561 0.1099 19dop H53 2575 4.102 1.556 5.044 -0.1907 0.5210 0.3657 19dop C29 2576 4.022 1.428 4.881 0.4039 0.5448 -0.3967 19dop H54 2577 4.079 1.508 4.832 -1.4725 2.1461 -0.0606 19dop H55 2578 3.924 1.440 4.835 -0.3955 -1.8314 0.5584 19dop C30 2579 4.066 1.285 4.843 0.3264 -0.7594 0.5491 19dop H56 2580 4.174 1.279 4.857 0.8273 2.9289 -0.6552 19dop H57 2581 4.037 1.267 4.739 -2.9819 -0.8554 1.3633 19dop C31 2582 3.993 1.174 4.931 0.0980 0.2052 0.6821 19dop H58 2583 3.893 1.163 4.889 0.9853 -0.4993 -1.3716 19dop H59 2584 3.984 1.203 5.036 1.2684 1.9811 0.3483 19dop C32 2585 4.065 1.035 4.923 0.3130 -0.1502 -0.1838 19dop H60 2586 4.007 0.972 4.992 1.2155 -2.0797 -1.1158 19dop H61 2587 4.162 1.054 4.969 0.9291 0.5184 -1.7149 19dop C33 2588 4.064 0.972 4.782 -0.8798 -0.1250 0.2706 19dop H62 2589 4.127 1.029 4.713 0.9322 -0.1528 1.8134 19dop H63 2590 3.963 0.976 4.741 -0.0913 2.1381 -1.6358 19dop C34 2591 4.120 0.826 4.790 0.1948 -0.7517 -0.0286 19dop H64 2592 4.090 0.785 4.886 -1.6911 0.7355 0.0768 19dop H65 2593 4.228 0.840 4.793 0.0577 0.9193 -1.3912 19dop C35 2594 4.073 0.739 4.674 -0.1805 -0.5198 -0.0820 19dop H66 2595 3.987 0.676 4.697 -1.2527 1.0308 0.3071 19dop C36 2596 4.136 0.734 4.555 -0.4964 -0.1896 -0.3140 19dop H67 2597 4.111 0.651 4.489 -0.9158 0.2190 -0.6700 19dop C37 2598 4.248 0.821 4.513 -0.0758 -0.1950 0.2661 19dop H68 2599 4.336 0.761 4.489 0.4220 0.6253 -0.0083 19dop H69 2600 4.279 0.894 4.589 0.2956 3.7248 -3.3069 19dop C38 2601 4.209 0.897 4.391 -0.1965 -0.4891 0.5255 19dop H70 2602 4.296 0.961 4.372 -0.9093 0.3368 -0.0310 19dop H71 2603 4.119 0.954 4.415 0.8023 1.1165 0.6115 19dop C39 2604 4.170 0.810 4.267 -0.3512 0.6309 0.7386 19dop H72 2605 4.084 0.745 4.284 -0.3932 0.0219 -1.5328 19dop H73 2606 4.250 0.748 4.226 -0.9308 2.1546 -3.0558 19dop C40 2607 4.147 0.902 4.138 0.2022 0.7280 0.9418 19dop H74 2608 4.246 0.941 4.113 0.2258 0.0916 -0.0308 19dop H75 2609 4.083 0.987 4.164 -1.5924 -0.5468 0.8759 19dop C41 2610 4.090 0.826 4.014 0.0701 0.7353 0.2027 19dop H76 2611 3.994 0.783 4.042 0.6796 -0.9900 -0.2136 19dop H77 2612 4.144 0.733 3.993 -2.1336 -0.6346 0.1889 19dop C42 2613 4.076 0.914 3.889 0.4296 -0.7910 1.0902 19dop H78 2614 4.152 0.991 3.884 -0.0350 -0.3053 1.4005 19dop H79 2615 3.982 0.968 3.905 1.2635 0.9130 0.4594 19dop C43 2616 4.072 0.828 3.761 0.2260 -0.1004 0.4588 19dop H80 2617 3.989 0.758 3.768 -0.3885 0.7643 2.9036 19dop H81 2618 4.159 0.762 3.755 -1.1885 -2.1278 1.2970 19dop C44 2619 4.042 0.914 3.641 0.4609 0.0454 -0.0107 19dop H82 2620 4.034 0.849 3.554 1.8914 -1.5400 0.9876 19dop H83 2621 4.123 0.985 3.619 0.0997 0.3007 -0.5341 19dop H84 2622 3.952 0.974 3.658 0.8434 0.7449 -0.4280 20dop C18 2623 4.578 3.212 3.698 -0.1197 0.0222 -0.3272 20dop H31 2624 4.657 3.137 3.701 1.9612 2.0647 -0.8612 20dop H32 2625 4.553 3.264 3.790 -0.3409 -2.1399 0.8889 20dop H33 2626 4.620 3.283 3.625 1.3754 0.2714 0.7193 20dop C17 2627 4.454 3.140 3.639 0.2549 -0.3213 -0.3201 20dop H29 2628 4.488 3.079 3.555 1.3194 2.0785 -1.7519 20dop H30 2629 4.399 3.075 3.707 -0.0627 -1.6478 -1.7935 20dop C16 2630 4.351 3.247 3.589 0.2184 0.0199 -0.2352 20dop H27 2631 4.401 3.302 3.509 0.4737 0.5496 0.2756 20dop H28 2632 4.282 3.184 3.533 1.6961 -1.4896 -0.4399 20dop C15 2633 4.281 3.334 3.696 -0.2210 -0.5674 -0.0443 20dop H25 2634 4.354 3.388 3.756 -2.8141 0.8891 2.0247 20dop H26 2635 4.228 3.419 3.654 -1.0362 0.8874 3.5696 20dop C14 2636 4.189 3.261 3.792 0.7849 0.4271 -0.2034 20dop H23 2637 4.138 3.182 3.737 1.9872 -0.5331 0.0134 20dop H24 2638 4.254 3.211 3.864 0.5369 1.3732 0.6998 20dop C13 2639 4.091 3.355 3.861 -0.0553 -0.6188 0.1076 20dop H21 2640 4.147 3.436 3.908 -0.4311 1.8024 -3.2269 20dop H22 2641 4.037 3.408 3.782 -0.3383 0.8559 1.2298 20dop C12 2642 3.993 3.289 3.960 0.1825 -0.3747 0.4113 20dop H19 2643 3.905 3.352 3.978 -1.9474 -2.6525 -1.3084 20dop H20 2644 3.937 3.213 3.906 0.0684 1.1826 -1.7769 20dop C11 2645 4.050 3.229 4.087 -0.4334 -0.3370 -0.2701 20dop H17 2646 4.052 3.121 4.071 0.1903 -0.1736 -1.4114 20dop H18 2647 4.155 3.257 4.098 0.0539 0.4249 -4.7905 20dop C10 2648 3.966 3.276 4.205 0.6930 -0.2818 -0.2322 20dop H16 2649 3.951 3.383 4.211 -0.6361 -0.4714 0.2337 20dop C9 2650 3.902 3.200 4.295 0.2908 0.0492 -0.5665 20dop H15 2651 3.844 3.254 4.370 -2.1905 -1.3101 -1.3914 20dop C8 2652 3.911 3.047 4.301 0.7911 -0.5269 0.2356 20dop H13 2653 3.817 3.021 4.251 0.4700 1.5790 -0.3903 20dop H14 2654 4.001 3.007 4.255 1.6656 -0.0553 1.5075 20dop C7 2655 3.891 3.013 4.448 -0.3382 0.5515 -0.7644 20dop H11 2656 3.808 3.064 4.496 0.1279 -0.0495 0.7532 20dop H12 2657 3.873 2.906 4.458 1.5233 0.3917 2.4996 20dop C6 2658 4.013 3.054 4.536 -0.2165 0.6572 -0.2866 20dop H9 2659 4.096 2.996 4.496 -1.2863 -0.9848 -0.2117 20dop H10 2660 4.039 3.160 4.536 1.2875 0.3538 -2.4426 20dop C5 2661 3.998 3.006 4.680 -0.1407 0.3023 0.0522 20dop H7 2662 3.949 3.085 4.737 -2.5780 -1.5885 0.7658 20dop H8 2663 3.927 2.924 4.692 0.5844 -0.2110 0.9358 20dop C4 2664 4.122 2.951 4.745 -0.9675 -0.3943 -0.2902 20dop H5 2665 4.167 2.874 4.682 -1.2829 0.4704 -1.6053 20dop H6 2666 4.196 3.030 4.757 -1.7648 0.4201 -0.5925 20dop C3 2667 4.097 2.879 4.880 -0.0534 0.3945 1.0748 20dop H3 2668 4.040 2.942 4.950 -0.6526 -0.3300 1.2550 20dop H4 2669 4.036 2.790 4.865 0.8984 0.0244 -0.7808 20dop C2 2670 4.232 2.843 4.951 -0.4477 0.4512 0.5863 20dop H1 2671 4.294 2.775 4.892 -0.3970 -1.0386 2.3005 20dop H2 2672 4.297 2.931 4.952 0.1802 0.0066 -0.1400 20dop C1 2673 4.213 2.780 5.083 0.1264 0.2862 0.7052 20dop O1 2674 4.238 2.840 5.185 0.1552 -0.2270 -0.6924 20dop O7 2675 4.197 2.648 5.079 0.2701 0.4194 -0.3495 20dop C26 2676 4.159 2.572 5.201 0.2503 0.3268 -0.1936 20dop H50 2677 4.181 2.469 5.171 -0.8662 -0.1884 0.7038 20dop H51 2678 4.226 2.595 5.285 -0.6309 -2.3297 1.3335 20dop C25 2679 4.008 2.591 5.228 -0.0670 -0.3366 0.0679 20dop C24 2680 3.971 2.558 5.369 -0.1831 -0.6996 0.2239 20dop O4 2681 3.826 2.568 5.369 -0.2578 -0.6639 -0.6585 20dop P1 2682 3.743 2.514 5.495 -0.1141 0.3227 0.2503 20dop O2 2683 3.802 2.383 5.540 0.1732 -0.0218 0.3653 20dop O3 2684 3.744 2.595 5.619 0.5604 0.1518 -0.4876 20dop O5 2685 3.602 2.487 5.437 -0.1988 -0.3902 0.5653 20dop C23 2686 3.577 2.380 5.350 -0.3492 0.3034 -0.5233 20dop C19 2687 3.423 2.375 5.337 -0.1235 0.3294 0.4013 20dop N1 2688 3.349 2.339 5.467 -0.7234 -0.6816 -0.2654 20dop C20 2689 3.386 2.203 5.516 -0.4190 0.2497 -0.2546 20dop H36 2690 3.489 2.188 5.548 -0.8752 -0.5419 0.9027 20dop H37 2691 3.351 2.129 5.444 0.8920 -1.0482 0.3893 20dop H38 2692 3.328 2.201 5.608 -0.1364 2.1901 0.0088 20dop C21 2693 3.196 2.352 5.434 -0.1818 0.7389 -0.7310 20dop H39 2694 3.169 2.319 5.334 -1.0149 2.4199 -1.0877 20dop H40 2695 3.164 2.456 5.430 -1.2482 0.6171 2.0754 20dop H41 2696 3.141 2.303 5.515 -1.1140 -0.0678 -1.8346 20dop C22 2697 3.370 2.428 5.587 0.3861 -0.0143 0.2148 20dop H42 2698 3.285 2.424 5.655 0.3964 1.8756 0.3779 20dop H43 2699 3.385 2.528 5.545 -0.5349 -0.5324 -1.4651 20dop H44 2700 3.458 2.382 5.632 -0.4696 -0.9880 0.9239 20dop H34 2701 3.387 2.474 5.310 -0.0436 0.6953 1.5566 20dop H35 2702 3.398 2.298 5.264 -0.8689 -0.5243 1.5163 20dop H45 2703 3.608 2.403 5.247 -1.7415 1.1798 -0.7796 20dop H46 2704 3.616 2.289 5.396 0.6369 1.6731 1.4586 20dop H47 2705 3.998 2.456 5.400 -0.1216 -0.5323 0.7265 20dop H48 2706 4.018 2.635 5.430 0.2043 1.9256 -3.0978 20dop H49 2707 3.988 2.699 5.225 -1.7632 -0.6531 -2.2330 20dop O6 2708 3.937 2.518 5.122 0.0460 0.4202 0.6948 20dop C27 2709 3.934 2.382 5.120 0.3803 -0.0776 -0.1304 20dop O8 2710 3.991 2.307 5.198 0.0362 -0.3829 -0.3319 20dop C28 2711 3.843 2.332 5.010 0.0362 -1.0422 0.2463 20dop H52 2712 3.771 2.410 4.985 1.6698 0.2738 -0.5782 20dop H53 2713 3.789 2.246 5.050 -0.6340 -0.1371 1.3614 20dop C29 2714 3.917 2.304 4.879 0.0018 -0.0563 1.2584 20dop H54 2715 3.846 2.257 4.811 -0.8856 3.2781 -0.3028 20dop H55 2716 3.996 2.230 4.893 1.3225 1.4960 2.3856 20dop C30 2717 3.975 2.432 4.823 0.5280 0.4716 0.3748 20dop H56 2718 4.053 2.464 4.893 -0.7684 -0.0916 2.1174 20dop H57 2719 3.903 2.514 4.817 2.2421 1.9597 -1.8103 20dop C31 2720 4.051 2.412 4.690 -0.5434 -0.2766 -0.0875 20dop H58 2721 3.980 2.379 4.615 0.2666 -2.0347 -0.1221 20dop H59 2722 4.117 2.327 4.705 -1.2593 -0.7193 0.6409 20dop C32 2723 4.128 2.529 4.642 -0.2329 -0.4684 -0.7327 20dop H60 2724 4.181 2.557 4.733 -0.2017 -2.4867 -0.0806 20dop H61 2725 4.067 2.615 4.612 -0.4539 -0.3660 -0.0026 20dop C33 2726 4.231 2.496 4.540 -0.2668 0.1196 0.1099 20dop H62 2727 4.295 2.411 4.565 -0.7119 0.4281 2.6178 20dop H63 2728 4.305 2.576 4.539 2.9476 -2.6363 -0.7575 20dop C34 2729 4.189 2.484 4.393 -0.1488 0.7644 -0.1919 20dop H64 2730 4.142 2.386 4.380 1.8675 -0.3785 0.6669 20dop H65 2731 4.280 2.493 4.334 -1.7624 1.7376 -2.6894 20dop C35 2732 4.088 2.586 4.354 -0.2966 0.0772 -0.2084 20dop H66 2733 3.991 2.542 4.332 -0.5376 1.3036 -1.7824 20dop C36 2734 4.120 2.713 4.336 0.3717 -0.9607 0.7951 20dop H67 2735 4.037 2.772 4.297 0.3815 -0.5399 1.4024 20dop C37 2736 4.264 2.784 4.341 -0.4592 0.0864 0.5362 20dop H68 2737 4.333 2.700 4.348 -0.7381 -0.3238 -1.1952 20dop H69 2738 4.274 2.841 4.433 -1.5707 2.6181 -0.8235 20dop C38 2739 4.285 2.876 4.214 0.3543 -0.0573 0.1969 20dop H70 2740 4.386 2.907 4.186 -0.4253 0.6592 -1.9646 20dop H71 2741 4.229 2.969 4.224 0.0730 -0.0657 -1.2150 20dop C39 2742 4.233 2.808 4.084 -0.0911 0.1373 1.2937 20dop H72 2743 4.233 2.887 4.008 3.8323 -0.3661 0.5267 20dop H73 2744 4.134 2.764 4.087 -1.4431 2.6871 -1.1647 20dop C40 2745 4.342 2.710 4.039 0.6614 -0.0259 -0.8941 20dop H74 2746 4.343 2.630 4.114 -1.8659 -0.0042 -0.7474 20dop H75 2747 4.446 2.739 4.047 1.5194 -2.9620 0.2627 20dop C41 2748 4.320 2.654 3.898 0.2565 0.0637 -0.6509 20dop H76 2749 4.320 2.742 3.833 0.6888 1.6186 1.3472 20dop H77 2750 4.220 2.610 3.901 -0.6416 2.0207 0.8042 20dop C42 2751 4.431 2.559 3.854 0.2067 -0.4976 0.5094 20dop H78 2752 4.455 2.478 3.923 -2.5084 -0.8508 1.1281 20dop H79 2753 4.521 2.618 3.832 0.4339 -1.0183 -0.0136 20dop C43 2754 4.398 2.500 3.714 -0.7758 0.4686 0.0389 20dop H80 2755 4.318 2.427 3.725 -1.0085 0.8729 1.1045 20dop H81 2756 4.482 2.437 3.680 -0.9627 1.4371 -2.3832 20dop C44 2757 4.370 2.601 3.599 -0.1223 -0.2774 -0.3203 20dop H82 2758 4.365 2.557 3.499 -0.1366 -0.5378 -0.2072 20dop H83 2759 4.455 2.669 3.591 0.7401 -1.4863 -1.9132 20dop H84 2760 4.279 2.659 3.615 0.9058 1.8047 -1.6212 21dop C18 2761 0.509 2.810 4.427 -0.0256 -0.1031 -0.1359 21dop H31 2762 0.611 2.774 4.415 -0.5865 -1.5031 -0.9875 21dop H32 2763 0.454 2.743 4.493 -1.7658 1.1038 -0.2813 21dop H33 2764 0.513 2.907 4.477 0.5848 -0.2421 0.0958 21dop C17 2765 0.431 2.819 4.294 -0.3224 0.2604 0.3190 21dop H29 2766 0.478 2.894 4.230 -2.0139 2.3743 1.4431 21dop H30 2767 0.435 2.723 4.242 -0.5900 -0.1181 0.9930 21dop C16 2768 0.284 2.855 4.320 0.5492 -0.0952 -0.1273 21dop H27 2769 0.222 2.779 4.368 -1.9150 0.2140 -2.5649 21dop H28 2770 0.283 2.940 4.388 1.1626 -0.4902 0.3881 21dop C15 2771 0.215 2.889 4.179 0.2678 0.3687 0.7324 21dop H25 2772 0.273 2.963 4.123 2.1619 -1.8799 -0.4280 21dop H26 2773 0.206 2.805 4.110 0.4304 1.8033 -1.1401 21dop C14 2774 0.068 2.953 4.208 -0.9806 0.3191 0.3493 21dop H23 2775 0.021 2.899 4.290 1.5300 0.7699 2.2056 21dop H24 2776 0.084 3.057 4.237 0.4480 1.3798 -3.5625 21dop C13 2777 -0.030 2.941 4.084 0.2742 -0.2551 -1.1864 21dop H21 2778 0.008 2.990 3.995 3.8164 -0.7793 -0.1045 21dop H22 2779 -0.043 2.836 4.059 0.3453 -0.2552 -1.2176 21dop C12 2780 -0.166 3.004 4.126 -0.3963 -0.0253 -0.2222 21dop H19 2781 -0.231 2.940 4.186 -0.5902 2.7616 2.8393 21dop H20 2782 -0.156 3.093 4.189 -2.2315 0.5099 -0.6266 21dop C11 2783 -0.243 3.048 4.000 0.2140 -0.0923 0.9313 21dop H17 2784 -0.187 3.131 3.956 -1.6560 0.8740 0.2450 21dop H18 2785 -0.231 2.968 3.927 1.4654 -1.2100 2.2982 21dop C10 2786 -0.393 3.083 4.017 -0.3808 0.4148 0.0954 21dop H16 2787 -0.455 3.019 3.953 0.5641 0.0689 -0.4871 21dop C9 2788 -0.455 3.178 4.091 0.2215 0.0650 -0.0532 21dop H15 2789 -0.564 3.186 4.090 0.0378 -1.3958 1.6012 21dop C8 2790 -0.385 3.274 4.186 0.1888 0.2434 0.3481 21dop H13 2791 -0.278 3.276 4.164 0.2626 0.2306 0.7188 21dop H14 2792 -0.430 3.373 4.175 -0.2845 0.3589 2.8868 21dop C7 2793 -0.401 3.225 4.327 -0.1549 0.5957 0.4146 21dop H11 2794 -0.381 3.118 4.323 0.8771 0.7792 0.3726 21dop H12 2795 -0.326 3.286 4.377 0.0590 4.5415 -3.9692 21dop C6 2796 -0.541 3.260 4.385 -0.5787 -0.1900 0.8495 21dop H9 2797 -0.563 3.367 4.376 -1.8488 -0.5082 -0.0379 21dop H10 2798 -0.614 3.211 4.321 0.2706 -0.4930 0.0899 21dop C5 2799 -0.575 3.200 4.526 -0.4964 0.2108 0.7386 21dop H7 2800 -0.681 3.220 4.537 -0.7385 0.9226 -2.0723 21dop H8 2801 -0.553 3.093 4.518 -0.9171 0.1702 0.0846 21dop C4 2802 -0.493 3.270 4.627 -0.4108 0.2465 0.3633 21dop H5 2803 -0.388 3.242 4.612 -0.7752 -0.7325 -0.3951 21dop H6 2804 -0.489 3.379 4.616 -0.7902 0.0311 -2.5184 21dop C3 2805 -0.527 3.228 4.773 -0.4495 -0.2859 0.5553 21dop H3 2806 -0.634 3.244 4.787 -0.7432 -1.3338 -0.4199 21dop H4 2807 -0.499 3.123 4.778 -0.6897 -0.3228 1.2219 21dop C2 2808 -0.450 3.302 4.884 0.1492 0.2996 0.6638 21dop H1 2809 -0.348 3.315 4.847 0.7029 0.1905 2.0697 21dop H2 2810 -0.505 3.392 4.909 2.0675 1.3008 1.4737 21dop C1 2811 -0.436 3.212 5.000 -0.0798 -0.0275 -0.4458 21dop O1 2812 -0.524 3.198 5.089 -0.1200 -0.8551 -0.6053 21dop O7 2813 -0.316 3.148 5.010 -0.0777 -0.0865 -0.0367 21dop C26 2814 -0.290 3.066 5.132 0.4662 0.3299 0.1137 21dop H50 2815 -0.182 3.055 5.142 0.4171 0.5776 0.9332 21dop H51 2816 -0.322 3.127 5.217 -0.9010 -0.1560 -0.0272 21dop C25 2817 -0.354 2.931 5.120 -0.3156 -0.1895 0.4091 21dop C24 2818 -0.362 2.874 5.264 0.9368 -0.2729 -0.0024 21dop O4 2819 -0.242 2.878 5.339 -0.1845 -0.1922 0.3817 21dop P1 2820 -0.251 2.867 5.499 -0.0715 -0.3300 0.1824 21dop O2 2821 -0.382 2.809 5.543 -0.5810 -0.3229 -0.2248 21dop O3 2822 -0.150 2.777 5.556 -0.1107 -0.1191 0.1984 21dop O5 2823 -0.220 3.015 5.543 -0.2243 -0.1543 0.0648 21dop C23 2824 -0.332 3.106 5.558 -0.4849 0.1837 0.6521 21dop C19 2825 -0.382 3.114 5.702 0.1666 0.2168 -0.6535 21dop N1 2826 -0.280 3.115 5.818 -0.6448 0.4792 0.3436 21dop C20 2827 -0.190 2.988 5.822 0.6053 -0.5100 0.3011 21dop H36 2828 -0.139 2.969 5.727 -0.0415 -0.6664 -0.0196 21dop H37 2829 -0.254 2.905 5.854 -0.4500 1.1796 2.9342 21dop H38 2830 -0.116 3.010 5.899 0.1646 -0.2159 0.6454 21dop C21 2831 -0.348 3.123 5.949 0.2216 -0.6733 0.0114 21dop H39 2832 -0.410 3.035 5.965 0.0853 -0.2272 2.1839 21dop H40 2833 -0.414 3.210 5.945 -1.4430 -1.8739 0.4930 21dop H41 2834 -0.265 3.133 6.019 -0.2610 1.4482 0.3619 21dop C22 2835 -0.198 3.235 5.801 -0.9151 0.4598 0.1373 21dop H42 2836 -0.267 3.320 5.805 -1.6256 0.0002 -1.5068 21dop H43 2837 -0.156 3.236 5.700 -0.0861 0.9296 0.4802 21dop H44 2838 -0.123 3.221 5.878 -1.8715 -2.9188 0.5994 21dop H34 2839 -0.446 3.201 5.718 1.9130 1.4461 0.0293 21dop H35 2840 -0.440 3.024 5.723 -1.1855 1.4315 1.1308 21dop H45 2841 -0.307 3.208 5.529 -0.0286 0.8382 3.0935 21dop H46 2842 -0.415 3.073 5.496 -1.1552 3.0622 -0.1402 21dop H47 2843 -0.444 2.925 5.315 0.2491 -0.4668 -0.8843 21dop H48 2844 -0.387 2.768 5.263 1.6284 -0.4410 -0.6120 21dop H49 2845 -0.452 2.944 5.075 0.5112 0.8729 -1.2188 21dop O6 2846 -0.261 2.843 5.041 -0.3822 -0.5690 -0.4566 21dop C27 2847 -0.318 2.726 5.001 -0.5018 -0.4603 0.2122 21dop O8 2848 -0.434 2.694 5.021 -0.3687 -0.2253 0.2580 21dop C28 2849 -0.212 2.641 4.930 -0.2707 0.5016 -0.3076 21dop H52 2850 -0.202 2.677 4.828 -0.8372 -2.2823 -1.4522 21dop H53 2851 -0.250 2.539 4.922 1.4508 -0.0778 -1.3351 21dop C29 2852 -0.080 2.646 5.003 0.4337 0.1199 0.1030 21dop H54 2853 -0.111 2.617 5.104 -2.0250 -0.2967 -0.7014 21dop H55 2854 -0.044 2.749 5.011 0.4258 0.0656 1.0109 21dop C30 2855 0.018 2.545 4.945 -0.3010 -0.3903 0.0422 21dop H56 2856 -0.026 2.452 4.908 0.5465 -1.2418 1.1008 21dop H57 2857 0.092 2.513 5.019 0.6633 1.6358 0.0300 21dop C31 2858 0.101 2.618 4.837 0.7772 -0.3800 -0.0236 21dop H58 2859 0.179 2.675 4.887 -1.1652 0.3656 2.2979 21dop H59 2860 0.028 2.674 4.779 0.4395 -0.1794 0.5882 21dop C32 2861 0.165 2.508 4.750 0.4803 -0.7608 0.6762 21dop H60 2862 0.103 2.419 4.737 0.6665 -0.7399 -0.4828 21dop H61 2863 0.243 2.471 4.817 1.2425 0.4503 0.4830 21dop C33 2864 0.205 2.556 4.609 -1.3139 0.8535 0.2444 21dop H62 2865 0.276 2.639 4.619 3.6925 -2.5795 -2.6989 21dop H63 2866 0.118 2.585 4.549 -1.8875 -0.2865 0.5040 21dop C34 2867 0.280 2.451 4.520 0.2130 -0.2993 0.5119 21dop H64 2868 0.379 2.434 4.564 0.9363 -1.5616 -1.4694 21dop H65 2869 0.291 2.505 4.425 1.2790 -1.0262 0.1960 21dop C35 2870 0.213 2.319 4.503 -0.5962 0.7604 -0.0203 21dop H66 2871 0.186 2.274 4.598 1.6587 1.5872 1.0729 21dop C36 2872 0.183 2.256 4.385 0.0253 0.0737 -0.1466 21dop H67 2873 0.130 2.162 4.397 0.6960 -0.1856 0.9270 21dop C37 2874 0.230 2.295 4.239 -0.0146 -0.7186 0.5925 21dop H68 2875 0.217 2.402 4.228 1.2816 -0.7032 -1.1492 21dop H69 2876 0.164 2.244 4.169 -1.1491 -0.0361 1.1420 21dop C38 2877 0.376 2.255 4.223 0.5634 0.3110 0.1109 21dop H70 2878 0.379 2.147 4.238 -1.9802 0.2117 0.3030 21dop H71 2879 0.429 2.303 4.306 -0.9331 1.4462 0.4447 21dop C39 2880 0.426 2.292 4.081 0.1579 -0.0135 0.1688 21dop H72 2881 0.377 2.229 4.007 1.8309 0.2011 -1.1923 21dop H73 2882 0.527 2.253 4.065 -0.4365 -0.8247 -2.0068 21dop C40 2883 0.423 2.438 4.037 -0.0070 -0.5249 0.3326 21dop H74 2884 0.487 2.498 4.102 1.9924 -1.6471 -0.5174 21dop H75 2885 0.325 2.487 4.044 -0.4054 -1.2814 0.0823 21dop C41 2886 0.473 2.455 3.891 -0.1845 0.4388 -0.4427 21dop H76 2887 0.458 2.360 3.839 -0.5518 0.5977 -0.6256 21dop H77 2888 0.582 2.458 3.901 -0.0711 -3.4695 1.7005 21dop C42 2889 0.417 2.568 3.814 -0.6479 -0.4734 0.1773 21dop H78 2890 0.309 2.558 3.803 -0.5740 -0.1054 -1.0203 21dop H79 2891 0.458 2.561 3.713 3.1331 -1.6650 1.6166 21dop C43 2892 0.455 2.711 3.852 0.2152 -0.1084 -0.0391 21dop H80 2893 0.561 2.734 3.842 -0.0193 1.5360 0.9851 21dop H81 2894 0.433 2.725 3.958 0.8996 -1.7660 0.3667 21dop C44 2895 0.364 2.804 3.772 0.0757 -0.2342 -0.0705 21dop H82 2896 0.379 2.793 3.664 0.6479 -1.6817 0.1339 21dop H83 2897 0.388 2.908 3.796 -1.0324 0.2824 -1.1228 21dop H84 2898 0.258 2.793 3.792 0.3324 0.9860 2.3700 22dop C18 2899 0.019 2.618 3.653 0.5788 0.2065 -0.2376 22dop H31 2900 -0.032 2.553 3.582 -2.6601 1.1231 1.0495 22dop H32 2901 0.113 2.645 3.606 0.6000 -0.0246 -0.3231 22dop H33 2902 -0.034 2.713 3.645 0.0071 -0.0701 0.1876 22dop C17 2903 0.044 2.576 3.794 -0.4187 0.3821 0.4843 22dop H29 2904 0.085 2.475 3.801 -2.0950 -0.3403 0.2189 22dop H30 2905 0.126 2.632 3.841 1.6686 -2.9603 1.1771 22dop C16 2906 -0.085 2.570 3.875 0.2503 0.4201 -0.2695 22dop H27 2907 -0.125 2.671 3.865 0.7440 0.6769 0.2979 22dop H28 2908 -0.165 2.508 3.835 -1.6075 1.0461 2.2373 22dop C15 2909 -0.066 2.535 4.024 -0.1522 -0.6901 0.2260 22dop H25 2910 -0.030 2.432 4.027 3.7122 0.3893 -1.7383 22dop H26 2911 0.007 2.601 4.071 -0.0495 -1.6457 1.4586 22dop C14 2912 -0.190 2.564 4.108 0.4651 -0.3735 -0.3061 22dop H23 2913 -0.214 2.670 4.089 0.7392 -0.0939 0.8671 22dop H24 2914 -0.272 2.496 4.086 -0.0268 -0.9452 2.8350 22dop C13 2915 -0.160 2.555 4.258 0.2521 0.2214 0.3657 22dop H21 2916 -0.128 2.455 4.288 -0.9273 0.5963 3.1393 22dop H22 2917 -0.072 2.618 4.267 -0.5032 1.4066 -0.2477 22dop C12 2918 -0.272 2.616 4.351 0.1534 -0.0050 -1.1024 22dop H19 2919 -0.294 2.713 4.306 -1.3637 0.7241 1.0524 22dop H20 2920 -0.359 2.549 4.351 -0.4514 0.7548 -0.1276 22dop C11 2921 -0.228 2.628 4.497 0.3566 -0.4039 0.0069 22dop H17 2922 -0.219 2.526 4.535 -0.3033 -0.8373 -0.9382 22dop H18 2923 -0.138 2.689 4.504 -0.0110 0.1860 -0.3309 22dop C10 2924 -0.338 2.693 4.585 0.0908 0.4981 0.1097 22dop H16 2925 -0.408 2.624 4.631 2.5613 -2.4685 -0.2909 22dop C9 2926 -0.337 2.821 4.621 -0.2670 -0.1792 -0.1187 22dop H15 2927 -0.406 2.856 4.697 -0.1480 -0.4107 0.0982 22dop C8 2928 -0.246 2.934 4.581 0.0658 0.3828 0.4694 22dop H13 2929 -0.219 2.928 4.475 -1.6516 -0.4575 0.0362 22dop H14 2930 -0.307 3.021 4.604 -2.3400 -0.7634 -1.1261 22dop C7 2931 -0.129 2.943 4.676 -0.1502 -0.2555 -0.0875 22dop H11 2932 -0.167 2.925 4.777 -0.5064 -0.5155 -0.2630 22dop H12 2933 -0.051 2.871 4.650 0.2962 1.0077 -2.5599 22dop C6 2934 -0.069 3.081 4.678 -0.8789 -0.3171 -0.2685 22dop H9 2935 -0.030 3.110 4.580 1.9450 -1.8786 0.2801 22dop H10 2936 -0.144 3.155 4.707 0.2625 1.3562 -1.4241 22dop C5 2937 0.043 3.079 4.783 0.1380 0.0305 -0.0646 22dop H7 2938 0.068 3.184 4.802 -2.2303 0.2469 2.2874 22dop H8 2939 0.011 3.035 4.877 1.1463 -0.6009 -0.0014 22dop C4 2940 0.178 3.012 4.738 -0.3913 -0.4331 -0.8218 22dop H5 2941 0.151 2.910 4.712 0.8774 -0.9506 -0.1521 22dop H6 2942 0.216 3.057 4.646 1.3932 0.2202 0.1929 22dop C3 2943 0.293 3.008 4.840 0.7921 0.1817 -0.4733 22dop H3 2944 0.314 3.108 4.880 -0.7637 0.8192 -1.1663 22dop H4 2945 0.260 2.946 4.923 0.6641 -1.0070 -1.3893 22dop C2 2946 0.424 2.942 4.784 -0.7984 0.7219 0.9289 22dop H1 2947 0.401 2.843 4.744 1.2589 0.0719 1.2777 22dop H2 2948 0.462 3.009 4.706 -0.8180 0.9303 1.0982 22dop C1 2949 0.530 2.922 4.889 -0.8858 0.3650 -0.3357 22dop O1 2950 0.512 2.952 5.005 1.4731 0.2085 -0.1926 22dop O7 2951 0.654 2.881 4.847 0.2956 -0.2507 0.2296 22dop C26 2952 0.755 2.853 4.946 0.8088 0.2172 -0.1423 22dop H50 2953 0.855 2.847 4.902 0.6540 -0.0372 -0.4632 22dop H51 2954 0.762 2.930 5.023 1.0158 0.6285 -0.5655 22dop C25 2955 0.725 2.713 5.008 0.3747 -0.2472 0.1428 22dop C24 2956 0.800 2.702 5.145 -0.0523 -0.1920 0.1414 22dop O4 2957 0.760 2.579 5.217 0.0161 -0.4467 1.1656 22dop P1 2958 0.757 2.567 5.375 -0.1076 -0.2056 -0.5176 22dop O2 2959 0.794 2.436 5.432 0.2128 0.1884 0.3364 22dop O3 2960 0.862 2.638 5.446 0.3707 -0.2903 -0.0975 22dop O5 2961 0.604 2.615 5.387 -0.0667 0.2643 -0.3896 22dop C23 2962 0.582 2.730 5.470 -0.0316 -0.0156 -0.8709 22dop C19 2963 0.437 2.779 5.465 -0.2184 0.9618 -0.4907 22dop N1 2964 0.386 2.848 5.591 0.3348 -0.4827 -0.6797 22dop C20 2965 0.476 2.955 5.636 0.2726 -0.2925 0.3111 22dop H36 2966 0.467 3.042 5.571 0.5355 0.6534 1.5159 22dop H37 2967 0.577 2.915 5.645 0.1503 -1.0808 -1.4303 22dop H38 2968 0.433 3.001 5.726 -1.1293 1.9115 -1.3723 22dop C21 2969 0.373 2.754 5.706 0.3815 -0.0994 0.2997 22dop H39 2970 0.354 2.802 5.802 -1.5390 -0.4181 0.1204 22dop H40 2971 0.469 2.702 5.704 0.3595 -0.1253 -0.3376 22dop H41 2972 0.292 2.691 5.670 -0.0446 1.0339 -0.7787 22dop C22 2973 0.258 2.918 5.545 0.3163 -0.8935 -0.5100 22dop H42 2974 0.196 2.840 5.500 1.1623 -2.8501 1.4856 22dop H43 2975 0.288 3.001 5.480 0.3323 -1.5390 -1.3461 22dop H44 2976 0.209 2.962 5.632 1.5903 -1.0797 0.3250 22dop H34 2977 0.445 2.859 5.392 0.8415 0.2875 -1.1346 22dop H35 2978 0.369 2.697 5.440 1.3307 0.3871 -3.1927 22dop H45 2979 0.602 2.703 5.574 -0.5147 1.9978 -0.2012 22dop H46 2980 0.652 2.805 5.432 0.5686 -0.5603 -0.8390 22dop H47 2981 0.909 2.702 5.140 0.1101 -2.2007 1.9901 22dop H48 2982 0.775 2.789 5.207 0.5127 -1.3815 2.1574 22dop H49 2983 0.620 2.705 5.036 0.4826 -0.5704 0.4690 22dop O6 2984 0.769 2.604 4.916 -0.2657 -0.6553 -0.8929 22dop C27 2985 0.678 2.565 4.823 0.5955 0.1405 0.5558 22dop O8 2986 0.564 2.605 4.812 0.1015 0.3828 0.9410 22dop C28 2987 0.718 2.448 4.738 -0.3315 0.4508 -0.0875 22dop H52 2988 0.680 2.358 4.788 0.9719 -2.5612 -3.9911 22dop H53 2989 0.826 2.432 4.741 -0.7256 -3.2763 -0.2556 22dop C29 2990 0.665 2.457 4.590 0.0004 0.2768 -0.4327 22dop H54 2991 0.636 2.559 4.561 -2.3848 -0.7797 -2.0428 22dop H55 2992 0.582 2.387 4.590 -0.6040 0.9096 1.7228 22dop C30 2993 0.777 2.406 4.495 -0.0078 -0.3700 -0.2322 22dop H56 2994 0.807 2.303 4.515 1.5225 0.1273 0.1433 22dop H57 2995 0.863 2.468 4.518 -1.8818 2.0852 0.5083 22dop C31 2996 0.750 2.432 4.342 0.1809 -0.0907 0.3479 22dop H58 2997 0.713 2.533 4.324 0.4025 -0.3294 -1.8113 22dop H59 2998 0.679 2.359 4.301 -0.0895 -0.7269 1.8866 22dop C32 2999 0.875 2.419 4.259 -0.0069 0.5413 0.1876 22dop H60 3000 0.894 2.312 4.247 1.2553 0.4094 2.6569 22dop H61 3001 0.961 2.466 4.306 1.0500 -1.9084 0.8600 22dop C33 3002 0.856 2.492 4.117 0.5049 -0.1565 0.0079 22dop H62 3003 0.848 2.600 4.130 1.3885 0.1394 -1.6716 22dop H63 3004 0.764 2.444 4.083 0.0298 -0.5693 1.7684 22dop C34 3005 0.973 2.456 4.024 -0.0320 -0.7722 -0.1807 22dop H64 3006 1.060 2.505 4.068 -1.8836 2.7069 -0.0203 22dop H65 3007 0.960 2.511 3.930 -1.4447 -0.5049 0.1547 22dop C35 3008 1.004 2.312 4.005 0.4454 -0.0553 0.1326 22dop H66 3009 1.050 2.273 4.095 -0.3204 0.0610 0.5813 22dop C36 3010 0.969 2.241 3.901 -0.6920 0.2842 -0.7091 22dop H67 3011 0.984 2.133 3.901 0.9491 0.3971 2.4384 22dop C37 3012 0.883 2.291 3.788 0.1509 0.5929 -0.1669 22dop H68 3013 0.929 2.377 3.738 -0.0814 0.3942 -0.7306 22dop H69 3014 0.796 2.328 3.843 0.0018 -0.2490 0.1719 22dop C38 3015 0.830 2.181 3.685 -0.4537 -0.0802 0.8136 22dop H70 3016 0.790 2.091 3.733 0.2000 -1.3647 -0.9173 22dop H71 3017 0.913 2.157 3.619 -2.1780 -0.7660 -1.2054 22dop C39 3018 0.731 2.241 3.587 -0.0534 0.2921 -0.2358 22dop H72 3019 0.794 2.299 3.519 -0.3386 -0.4390 -1.1479 22dop H73 3020 0.656 2.301 3.638 1.5158 1.7082 0.5124 22dop C40 3021 0.666 2.124 3.511 -0.0775 0.2816 0.0539 22dop H74 3022 0.609 2.082 3.595 -0.9055 1.2256 -0.0108 22dop H75 3023 0.746 2.057 3.479 -0.6030 0.2670 -1.2786 22dop C41 3024 0.575 2.176 3.396 -0.3325 0.2617 0.3715 22dop H76 3025 0.580 2.098 3.319 -2.0341 0.7887 -0.3113 22dop H77 3026 0.612 2.265 3.345 1.3018 -0.0285 0.9863 22dop C42 3027 0.423 2.198 3.433 -0.5635 -0.4379 0.9458 22dop H78 3028 0.403 2.129 3.516 1.9698 -2.0301 0.3490 22dop H79 3029 0.355 2.170 3.353 0.3935 0.8949 -0.3738 22dop C43 3030 0.396 2.339 3.467 -0.3763 -0.3868 0.0279 22dop H80 3031 0.397 2.393 3.372 -4.1056 -1.2931 -0.6764 22dop H81 3032 0.463 2.388 3.538 0.9149 -0.8353 -0.8557 22dop C44 3033 0.251 2.358 3.523 0.4620 0.0552 0.6928 22dop H82 3034 0.176 2.355 3.444 0.8024 -1.7481 0.3968 22dop H83 3035 0.247 2.456 3.573 1.3778 -0.4473 1.8156 22dop H84 3036 0.220 2.284 3.597 0.7966 -1.5951 -0.7721 23dop C18 3037 1.553 2.213 3.144 -0.1871 -0.1649 0.1338 23dop H31 3038 1.611 2.266 3.068 -0.7836 -0.2986 -0.4209 23dop H32 3039 1.547 2.281 3.230 2.3778 -1.6315 1.6159 23dop H33 3040 1.454 2.200 3.102 -0.5295 -1.2310 1.2090 23dop C17 3041 1.617 2.083 3.188 0.5867 -0.7957 0.8756 23dop H29 3042 1.633 2.017 3.102 -1.4576 -2.7950 1.9150 23dop H30 3043 1.713 2.107 3.232 0.8526 -0.5082 0.1559 23dop C16 3044 1.519 2.007 3.289 -0.0015 -0.6783 0.4410 23dop H27 3045 1.475 2.074 3.363 0.9439 -1.3157 1.6131 23dop H28 3046 1.433 1.972 3.233 -0.3529 0.3443 0.3210 23dop C15 3047 1.595 1.892 3.355 -0.4036 -0.4565 0.0582 23dop H25 3048 1.611 1.814 3.280 -1.6766 -0.7572 0.0648 23dop H26 3049 1.692 1.930 3.388 -0.9978 2.3297 -1.1328 23dop C14 3050 1.520 1.836 3.472 0.8246 0.3989 0.6891 23dop H23 3051 1.524 1.904 3.558 -1.3508 1.2373 0.1886 23dop H24 3052 1.415 1.821 3.444 0.5966 0.3124 1.5481 23dop C13 3053 1.572 1.703 3.521 -0.6966 0.5353 -0.3685 23dop H21 3054 1.502 1.648 3.584 2.4580 -2.0636 1.1731 23dop H22 3055 1.589 1.636 3.436 1.4207 0.5080 0.0178 23dop C12 3056 1.707 1.721 3.591 0.2778 -0.1367 -0.0690 23dop H19 3057 1.780 1.749 3.514 0.7253 0.9332 0.7197 23dop H20 3058 1.694 1.799 3.666 1.1947 -0.1264 0.0844 23dop C11 3059 1.756 1.593 3.657 0.0346 -0.4541 -0.1478 23dop H17 3060 1.694 1.560 3.740 -0.1720 -0.9180 -0.4847 23dop H18 3061 1.761 1.519 3.577 2.1348 0.0388 -0.5559 23dop C10 3062 1.901 1.603 3.694 -0.0333 0.3396 -0.1440 23dop H16 3063 1.960 1.588 3.605 -0.9338 0.4976 -0.7869 23dop C9 3064 1.956 1.652 3.805 -0.1423 -0.0038 -0.0943 23dop H15 3065 2.065 1.650 3.805 -0.1514 -0.5962 0.2471 23dop C8 3066 1.872 1.702 3.926 -0.8802 -0.4174 0.0696 23dop H13 3067 1.893 1.805 3.955 -0.7317 -0.5322 0.3802 23dop H14 3068 1.766 1.695 3.900 -0.1644 -1.7380 -2.8543 23dop C7 3069 1.910 1.604 4.041 -0.6190 -0.1286 -0.1628 23dop H11 3070 1.889 1.499 4.018 -0.6404 0.1896 -1.7347 23dop H12 3071 2.016 1.609 4.068 -0.8018 0.9066 0.3843 23dop C6 3072 1.834 1.647 4.167 0.0370 0.2303 0.1216 23dop H9 3073 1.846 1.754 4.183 -1.8424 0.4052 0.6843 23dop H10 3074 1.732 1.615 4.143 -0.2976 1.1473 0.2670 23dop C5 3075 1.868 1.575 4.301 -0.5231 -0.1808 -0.0648 23dop H7 3076 1.872 1.466 4.297 0.7910 -0.1744 0.6108 23dop H8 3077 1.974 1.597 4.317 -0.7769 1.3024 -0.2370 23dop C4 3078 1.783 1.628 4.420 -0.8541 0.4866 -0.5844 23dop H5 3079 1.779 1.737 4.412 -1.9104 0.6132 1.2345 23dop H6 3080 1.679 1.597 4.411 -0.9329 -0.1860 1.8096 23dop C3 3081 1.842 1.577 4.555 0.2022 -0.1757 -0.1488 23dop H3 3082 1.821 1.470 4.568 -0.5471 0.0975 1.0464 23dop H4 3083 1.949 1.591 4.565 0.0552 -0.0230 1.3995 23dop C2 3084 1.773 1.658 4.670 0.2955 -0.3508 0.2542 23dop H1 3085 1.787 1.766 4.663 -1.5818 -0.0722 0.2959 23dop H2 3086 1.664 1.642 4.667 0.1819 0.5879 -1.0977 23dop C1 3087 1.803 1.601 4.812 0.4311 -0.0725 -0.2236 23dop O1 3088 1.880 1.512 4.846 0.6824 0.1336 0.8714 23dop O7 3089 1.717 1.647 4.913 0.2351 -0.1177 -0.1521 23dop C26 3090 1.739 1.613 5.051 0.1621 0.3310 -0.3293 23dop H50 3091 1.733 1.504 5.060 2.1712 0.0553 -1.8027 23dop H51 3092 1.832 1.660 5.081 0.4163 -0.6949 0.5550 23dop C25 3093 1.628 1.675 5.137 -0.2753 1.2550 -0.6433 23dop C24 3094 1.495 1.603 5.098 0.2655 -0.3355 0.5436 23dop O4 3095 1.439 1.575 5.220 0.0550 0.4319 -0.2034 23dop P1 3096 1.307 1.496 5.253 -0.0276 0.1927 -0.5457 23dop O2 3097 1.307 1.435 5.390 0.9024 -0.3125 0.0291 23dop O3 3098 1.181 1.571 5.260 0.2916 0.3062 0.2871 23dop O5 3099 1.299 1.386 5.145 0.0690 -0.6834 0.0706 23dop C23 3100 1.294 1.242 5.178 -0.3245 -0.0880 -0.6299 23dop C19 3101 1.150 1.202 5.220 0.0411 0.2213 -0.2625 23dop N1 3102 1.113 1.063 5.252 -0.3541 -0.0002 0.7272 23dop C20 3103 0.972 1.059 5.310 -0.1415 -0.0141 -0.7436 23dop H36 3104 0.973 1.115 5.404 1.8764 0.5655 -1.0431 23dop H37 3105 0.951 0.953 5.324 -0.3181 0.0351 -0.6499 23dop H38 3106 0.901 1.110 5.244 -0.7187 -2.0545 -1.7664 23dop C21 3107 1.209 0.993 5.336 0.2720 0.3650 0.2427 23dop H39 3108 1.248 1.058 5.415 0.3743 -0.1461 0.6242 23dop H40 3109 1.288 0.961 5.269 -1.9011 -0.1331 -2.2349 23dop H41 3110 1.158 0.903 5.372 -2.2295 1.8054 0.5438 23dop C22 3111 1.115 0.980 5.123 0.2488 -0.3698 0.6981 23dop H42 3112 1.213 1.006 5.082 -0.5139 0.7899 -0.4473 23dop H43 3113 1.040 1.019 5.055 0.2132 -1.0729 0.3304 23dop H44 3114 1.114 0.874 5.147 1.1167 -0.0977 2.0800 23dop H34 3115 1.128 1.252 5.314 0.5975 -0.5236 0.2847 23dop H35 3116 1.081 1.240 5.145 0.0480 -0.0905 -0.4318 23dop H45 3117 1.319 1.185 5.087 -0.4062 -0.2541 -0.5493 23dop H46 3118 1.367 1.225 5.258 1.2513 0.9499 -1.7760 23dop H47 3119 1.431 1.667 5.037 1.5473 -0.4534 -1.0147 23dop H48 3120 1.525 1.509 5.049 0.8532 -0.6833 1.5354 23dop H49 3121 1.650 1.666 5.244 0.4925 -1.6345 -0.9615 23dop O6 3122 1.620 1.815 5.102 -1.0341 0.2237 0.0279 23dop C27 3123 1.533 1.904 5.159 -0.0858 0.0716 -0.1516 23dop O8 3124 1.440 1.887 5.243 -0.6977 -0.0416 -0.0808 23dop C28 3125 1.542 2.042 5.105 -0.4581 0.9595 0.1993 23dop H52 3126 1.633 2.047 5.044 -0.8072 1.0248 -0.3133 23dop H53 3127 1.555 2.118 5.183 0.0664 0.8376 0.2337 23dop C29 3128 1.423 2.095 5.026 0.8245 0.6599 0.1523 23dop H54 3129 1.429 2.204 5.018 -0.4981 1.0656 3.2814 23dop H55 3130 1.327 2.085 5.076 1.2881 -2.2082 0.6280 23dop C30 3131 1.408 2.021 4.892 -0.1405 -0.1870 0.6714 23dop H56 3132 1.303 2.032 4.863 -0.2251 -0.2559 0.9518 23dop H57 3133 1.420 1.913 4.904 2.0268 0.1485 2.0890 23dop C31 3134 1.515 2.079 4.794 -0.3066 -0.3616 -0.3808 23dop H58 3135 1.618 2.060 4.825 -0.5947 0.1194 0.9427 23dop H59 3136 1.483 2.182 4.778 0.5000 -0.0312 0.0954 23dop C32 3137 1.507 2.014 4.656 0.5662 -0.5850 0.1059 23dop H60 3138 1.406 2.020 4.615 0.1434 -0.0662 1.2000 23dop H61 3139 1.508 1.905 4.667 -0.8169 -0.5754 0.5014 23dop C33 3140 1.607 2.060 4.548 -0.1628 0.9896 0.7014 23dop H62 3141 1.712 2.045 4.576 -0.3033 0.0827 0.7827 23dop H63 3142 1.597 2.167 4.530 -3.4765 0.8988 1.3735 23dop C34 3143 1.569 1.986 4.415 -0.2784 0.4957 -0.7133 23dop H64 3144 1.463 1.999 4.395 -0.7156 1.4070 1.8232 23dop H65 3145 1.585 1.879 4.429 -2.3381 0.3555 1.0447 23dop C35 3146 1.656 2.055 4.304 0.6995 0.1625 -0.1512 23dop H66 3147 1.763 2.060 4.319 0.7814 -1.4869 -0.0868 23dop C36 3148 1.599 2.102 4.194 -0.3737 -0.3744 0.1194 23dop H67 3149 1.669 2.158 4.132 -0.5692 0.0515 0.2789 23dop C37 3150 1.459 2.097 4.130 -0.0313 -0.0830 -0.2103 23dop H68 3151 1.416 2.197 4.139 -0.7308 -0.4114 0.1855 23dop H69 3152 1.404 2.029 4.195 0.3554 1.2478 1.5988 23dop C38 3153 1.457 2.044 3.987 0.0820 0.1086 -0.6065 23dop H70 3154 1.512 1.950 3.998 0.1530 0.3945 2.4126 23dop H71 3155 1.509 2.104 3.913 -0.4879 -0.9779 -1.9493 23dop C39 3156 1.315 2.012 3.932 -0.2515 0.0110 0.8203 23dop H72 3157 1.263 2.104 3.906 0.0796 0.3748 1.4442 23dop H73 3158 1.254 1.969 4.011 -0.1165 1.0929 1.5225 23dop C40 3159 1.323 1.949 3.793 0.1265 0.4596 0.2434 23dop H74 3160 1.394 1.866 3.790 0.7368 1.0069 -0.4402 23dop H75 3161 1.356 2.022 3.719 0.7254 -2.0081 -2.0752 23dop C41 3162 1.181 1.888 3.760 -0.2017 -0.0239 -0.1273 23dop H76 3163 1.107 1.966 3.780 1.1775 1.2184 0.2984 23dop H77 3164 1.150 1.813 3.834 1.8960 0.3257 1.1957 23dop C42 3165 1.167 1.829 3.616 0.9441 -0.4997 0.5054 23dop H78 3166 1.249 1.757 3.601 2.1338 1.1302 -1.3227 23dop H79 3167 1.163 1.903 3.536 0.2108 -0.4228 0.6130 23dop C43 3168 1.032 1.756 3.610 0.3054 -0.0737 -0.0039 23dop H80 3169 0.954 1.831 3.621 0.1367 -0.0827 -1.0509 23dop H81 3170 1.022 1.689 3.695 -1.4068 0.3241 0.1291 23dop C44 3171 1.024 1.683 3.476 -0.2524 0.4237 -0.6567 23dop H82 3172 1.034 1.750 3.390 2.9038 1.4474 0.3659 23dop H83 3173 0.927 1.633 3.473 0.2126 -0.7901 1.6956 23dop H84 3174 1.101 1.605 3.475 -0.2288 0.4501 -0.9953 24dop C18 3175 3.002 1.110 3.368 0.1500 0.2580 0.0374 24dop H31 3176 2.925 1.065 3.304 0.7501 -2.4836 1.0873 24dop H32 3177 3.023 1.040 3.449 -0.5264 0.2984 0.2494 24dop H33 3178 3.086 1.126 3.300 -0.6663 0.3649 -0.9701 24dop C17 3179 2.958 1.252 3.419 0.1863 0.3423 -0.1539 24dop H29 3180 3.043 1.295 3.473 -1.4105 1.2475 1.7600 24dop H30 3181 2.924 1.308 3.332 1.6633 0.7354 -0.5025 24dop C16 3182 2.838 1.234 3.516 0.3542 -0.3856 -0.1062 24dop H27 3183 2.758 1.179 3.466 -0.6393 1.5210 -0.7164 24dop H28 3184 2.876 1.175 3.600 0.5028 0.5314 0.4915 24dop C15 3185 2.776 1.362 3.571 0.3011 0.0184 -0.0340 24dop H25 3186 2.856 1.430 3.602 -1.2780 1.5184 0.9329 24dop H26 3187 2.714 1.410 3.495 0.5056 -1.5313 -1.2097 24dop C14 3188 2.691 1.340 3.698 0.2362 -0.0319 -0.5051 24dop H23 3189 2.615 1.266 3.673 2.0958 -2.0918 -0.4086 24dop H24 3190 2.753 1.304 3.780 2.3944 -0.6964 -2.2995 24dop C13 3191 2.635 1.473 3.737 -0.9085 -0.2118 -0.6855 24dop H21 3192 2.724 1.535 3.749 -1.8010 0.7860 1.2310 24dop H22 3193 2.570 1.509 3.656 -0.1926 1.3223 -0.6274 24dop C12 3194 2.568 1.471 3.867 -0.1372 0.9598 -0.1410 24dop H19 3195 2.481 1.405 3.862 -0.9360 1.7769 1.7765 24dop H20 3196 2.628 1.418 3.941 -0.0609 -0.3032 -1.0656 24dop C11 3197 2.522 1.611 3.913 -0.8491 -0.3129 0.7952 24dop H17 3198 2.496 1.605 4.019 0.8353 2.8943 1.5256 24dop H18 3199 2.611 1.674 3.905 -0.8103 -0.4810 -0.1918 24dop C10 3200 2.403 1.673 3.847 -0.0379 -0.0028 0.1131 24dop H16 3201 2.374 1.625 3.754 1.8330 -1.5371 0.2590 24dop C9 3202 2.328 1.771 3.894 -0.5279 0.4898 -0.4199 24dop H15 3203 2.238 1.785 3.834 -0.8217 -0.2539 -0.1607 24dop C8 3204 2.350 1.856 4.019 0.3588 0.4080 0.3753 24dop H13 3205 2.457 1.853 4.040 0.2613 -1.1184 0.7710 24dop H14 3206 2.328 1.958 3.987 1.4229 -0.0871 -2.1584 24dop C7 3207 2.286 1.797 4.148 0.6584 0.0319 0.8197 24dop H11 3208 2.188 1.756 4.126 0.6474 1.1113 -1.5037 24dop H12 3209 2.343 1.713 4.188 -0.0823 0.4631 2.9089 24dop C6 3210 2.268 1.905 4.259 0.2136 0.3020 0.2055 24dop H9 3211 2.369 1.930 4.292 0.7391 -2.3257 0.8736 24dop H10 3212 2.208 1.988 4.223 1.3139 2.1386 2.3403 24dop C5 3213 2.198 1.848 4.387 0.1204 -0.6817 0.0863 24dop H7 3214 2.105 1.799 4.354 1.1711 -1.4194 -1.9624 24dop H8 3215 2.255 1.766 4.431 0.1807 -0.3272 0.6673 24dop C4 3216 2.163 1.960 4.493 0.1141 -0.1311 -0.1714 24dop H5 3217 2.242 2.029 4.522 -0.9875 1.4702 -0.8752 24dop H6 3218 2.087 2.018 4.440 2.1316 2.5485 -0.2906 24dop C3 3219 2.110 1.890 4.620 -0.1867 0.6998 -0.0670 24dop H3 3220 2.036 1.818 4.585 0.1870 1.0101 -1.5836 24dop H4 3221 2.189 1.834 4.672 -0.6351 1.0407 1.0116 24dop C2 3222 2.058 1.989 4.733 0.5336 -0.5192 -0.1626 24dop H1 3223 2.141 2.058 4.753 -1.2407 1.7474 -0.2244 24dop H2 3224 1.971 2.051 4.709 -1.0964 -2.4648 0.4382 24dop C1 3225 2.022 1.927 4.868 -0.1210 0.5548 -0.3285 24dop O1 3226 2.028 1.803 4.892 -0.0794 0.5504 0.3073 24dop O7 3227 1.990 2.015 4.961 -0.1406 -0.3080 0.2131 24dop C26 3228 1.942 1.960 5.088 -0.3776 0.7181 0.3197 24dop H50 3229 1.847 1.906 5.080 0.8068 -1.3433 -1.0252 24dop H51 3230 2.016 1.894 5.134 -1.9401 -1.4532 -0.0994 24dop C25 3231 1.930 2.089 5.172 -0.6732 0.0453 -0.3364 24dop C24 3232 1.900 2.059 5.319 0.0778 -0.0014 -0.0885 24dop O4 3233 1.785 1.964 5.337 0.4013 -0.7042 -0.0968 24dop P1 3234 1.755 1.915 5.487 0.1925 0.4665 0.3893 24dop O2 3235 1.876 1.834 5.525 -0.2456 0.2195 -0.3347 24dop O3 3236 1.740 2.025 5.582 -0.0942 0.2568 0.5484 24dop O5 3237 1.618 1.831 5.479 -0.4019 0.3178 0.1309 24dop C23 3238 1.595 1.742 5.588 -0.1780 -0.1004 0.0424 24dop C19 3239 1.454 1.673 5.575 -0.5622 0.2114 -0.4797 24dop N1 3240 1.334 1.746 5.623 -0.9755 0.2273 0.2882 24dop C20 3241 1.334 1.779 5.766 0.1799 -0.3535 0.1829 24dop H36 3242 1.338 1.686 5.823 2.1272 0.0449 0.7877 24dop H37 3243 1.241 1.833 5.781 1.4380 2.2039 -0.6487 24dop H38 3244 1.426 1.833 5.791 0.7136 -0.4359 -1.4715 24dop C21 3245 1.215 1.656 5.594 -0.0461 -0.2887 0.0467 24dop H39 3246 1.212 1.619 5.491 0.6299 -0.0495 -0.0653 24dop H40 3247 1.131 1.722 5.614 -0.5624 -0.9534 0.1314 24dop H41 3248 1.226 1.573 5.665 -1.1326 1.0138 1.8053 24dop C22 3249 1.320 1.875 5.548 -0.8781 -0.0076 -0.0787 24dop H42 3250 1.223 1.924 5.555 0.2162 2.0007 3.5233 24dop H43 3251 1.366 1.867 5.450 -0.3227 1.5783 0.0229 24dop H44 3252 1.385 1.944 5.602 0.5370 -0.6538 -0.8953 24dop H34 3253 1.433 1.653 5.470 1.9754 -0.0256 -1.0037 24dop H35 3254 1.442 1.581 5.633 0.2137 0.6924 0.4618 24dop H45 3255 1.678 1.672 5.580 -0.8467 -0.7771 -1.4591 24dop H46 3256 1.590 1.798 5.682 -2.9353 0.4177 -0.3035 24dop H47 3257 1.983 2.000 5.358 -0.4140 -1.7406 -1.5364 24dop H48 3258 1.879 2.148 5.378 0.2778 0.3144 -0.4916 24dop H49 3259 2.024 2.144 5.164 0.7056 -1.9808 0.9768 24dop O6 3260 1.823 2.173 5.107 -0.6853 0.0649 -0.5507 24dop C27 3261 1.809 2.305 5.146 0.6747 0.0283 -0.6578 24dop O8 3262 1.891 2.364 5.219 0.2987 -0.9104 -0.4590 24dop C28 3263 1.690 2.361 5.076 -0.3318 0.2199 -0.0401 24dop H52 3264 1.643 2.430 5.147 0.7845 1.0769 -0.1068 24dop H53 3265 1.619 2.291 5.032 0.6239 0.3296 -1.8845 24dop C29 3266 1.726 2.452 4.957 -0.1779 -0.1190 0.5696 24dop H54 3267 1.809 2.518 4.985 1.0709 -1.4000 0.0277 24dop H55 3268 1.638 2.516 4.945 -0.5511 -0.6816 0.2873 24dop C30 3269 1.756 2.372 4.827 -0.3155 -0.2198 -0.2873 24dop H56 3270 1.667 2.314 4.803 0.1163 -1.3129 0.6273 24dop H57 3271 1.838 2.306 4.855 -0.1889 1.1373 3.0282 24dop C31 3272 1.785 2.454 4.706 -0.3430 0.1664 0.5391 24dop H58 3273 1.857 2.533 4.730 0.7772 -0.7432 0.2544 24dop H59 3274 1.701 2.521 4.687 0.2801 1.7902 2.9504 24dop C32 3275 1.826 2.371 4.588 -0.5324 0.8411 -0.1297 24dop H60 3276 1.735 2.317 4.561 0.0107 -0.7714 1.1077 24dop H61 3277 1.906 2.301 4.614 -0.6852 0.7342 0.0472 24dop C33 3278 1.889 2.455 4.473 0.1227 0.1591 0.4346 24dop H62 3279 1.996 2.468 4.488 0.0688 0.0237 0.9458 24dop H63 3280 1.849 2.556 4.463 1.3667 0.4047 -3.3555 24dop C34 3281 1.880 2.384 4.338 -0.0287 -0.2137 0.1338 24dop H64 3282 1.775 2.357 4.327 0.0621 -1.3031 1.6294 24dop H65 3283 1.937 2.292 4.341 1.0791 0.4475 -0.1445 24dop C35 3284 1.929 2.473 4.224 -0.6872 0.4095 -0.4668 24dop H66 3285 2.037 2.482 4.223 -0.2625 -3.0986 -2.5573 24dop C36 3286 1.855 2.537 4.135 0.1083 0.2439 -0.0978 24dop H67 3287 1.915 2.604 4.072 1.5289 -1.4259 -0.5999 24dop C37 3288 1.708 2.540 4.109 -0.1290 -0.3481 -0.2012 24dop H68 3289 1.671 2.643 4.117 2.3931 0.5127 1.4799 24dop H69 3290 1.650 2.481 4.179 -0.7942 -1.3723 -1.5581 24dop C38 3291 1.668 2.486 3.976 0.4454 -0.0548 -0.3501 24dop H70 3292 1.700 2.382 3.990 0.4212 0.2933 3.1608 24dop H71 3293 1.734 2.528 3.900 0.5205 2.4883 1.0210 24dop C39 3294 1.517 2.501 3.946 0.4525 -0.4417 -0.0160 24dop H72 3295 1.481 2.604 3.940 -2.4922 -1.4563 -1.5954 24dop H73 3296 1.461 2.458 4.029 1.8293 -0.0023 1.1907 24dop C40 3297 1.483 2.415 3.823 0.1501 0.7212 0.9246 24dop H74 3298 1.462 2.315 3.863 -2.6737 1.2083 0.8686 24dop H75 3299 1.561 2.413 3.747 -1.0447 0.5339 -0.3359 24dop C41 3300 1.357 2.469 3.744 0.4910 0.7089 -0.8806 24dop H76 3301 1.375 2.563 3.691 2.2930 0.5636 -0.5796 24dop H77 3302 1.270 2.480 3.808 1.3746 0.4649 0.3890 24dop C42 3303 1.317 2.360 3.637 -0.2791 -0.5747 0.3185 24dop H78 3304 1.315 2.260 3.680 1.1197 -0.7218 0.0765 24dop H79 3305 1.399 2.365 3.566 -1.5764 0.4539 -1.1750 24dop C43 3306 1.189 2.397 3.558 -0.3805 0.0322 -0.3961 24dop H80 3307 1.211 2.471 3.481 -0.6837 -0.0968 -0.6071 24dop H81 3308 1.118 2.440 3.629 -0.5531 -2.1399 0.8422 24dop C44 3309 1.139 2.270 3.503 0.4473 -0.4104 0.8081 24dop H82 3310 1.048 2.287 3.445 0.8117 -0.2413 0.2809 24dop H83 3311 1.112 2.197 3.580 -1.2187 -0.1720 0.4809 24dop H84 3312 1.211 2.214 3.442 2.2195 0.6117 1.8641 25dop C18 3313 2.449 2.005 3.314 -0.0793 -0.5982 0.2086 25dop H31 3314 2.475 1.931 3.239 -2.4649 -1.4544 0.1227 25dop H32 3315 2.534 2.049 3.366 0.7479 -0.4431 -1.2326 25dop H33 3316 2.375 2.071 3.267 -0.1582 -1.0920 -0.3544 25dop C17 3317 2.367 1.928 3.421 0.5006 -0.0895 -0.1602 25dop H29 3318 2.292 1.883 3.357 0.4666 -1.2734 0.6778 25dop H30 3319 2.428 1.847 3.464 0.9065 -0.0998 -0.7435 25dop C16 3320 2.292 2.019 3.524 -0.3406 -0.2286 -0.1339 25dop H27 3321 2.218 2.080 3.472 0.0410 -0.5220 -1.0492 25dop H28 3322 2.226 1.964 3.591 0.4569 1.7371 2.4142 25dop C15 3323 2.392 2.118 3.599 0.0240 -0.2037 -0.1546 25dop H25 3324 2.435 2.178 3.518 1.3283 1.4896 1.6953 25dop H26 3325 2.332 2.185 3.661 0.7099 -0.0092 0.3127 25dop C14 3326 2.505 2.046 3.674 -0.3575 -0.4038 -0.0467 25dop H23 3327 2.458 1.993 3.757 -1.4430 -1.0740 -1.0442 25dop H24 3328 2.546 1.967 3.611 -0.9842 -0.6483 -0.1543 25dop C13 3329 2.609 2.146 3.728 -1.1435 0.4114 -0.3282 25dop H21 3330 2.646 2.209 3.647 -0.5375 0.5422 0.0485 25dop H22 3331 2.559 2.215 3.797 0.6191 -1.0383 2.6059 25dop C12 3332 2.721 2.082 3.813 0.1881 0.0975 -0.0062 25dop H19 3333 2.673 2.037 3.900 -1.0293 2.2300 0.5267 25dop H20 3334 2.770 2.002 3.759 -0.1018 0.2912 -0.5665 25dop C11 3335 2.825 2.186 3.856 -0.2152 0.2415 -0.0243 25dop H17 3336 2.878 2.221 3.767 2.0514 0.9792 1.5222 25dop H18 3337 2.792 2.280 3.900 0.5126 -0.4388 2.1074 25dop C10 3338 2.930 2.124 3.947 0.2803 0.9546 0.1316 25dop H16 3339 3.018 2.081 3.900 1.5997 -0.5277 3.6327 25dop C9 3340 2.923 2.096 4.081 0.1036 -0.0136 0.1588 25dop H15 3341 2.995 2.029 4.126 -1.7579 -2.7183 -0.6616 25dop C8 3342 2.805 2.145 4.164 -0.0436 0.1481 -0.1812 25dop H13 3343 2.744 2.220 4.113 -1.3336 0.0583 1.1740 25dop H14 3344 2.744 2.057 4.185 -0.4059 0.3694 -0.3173 25dop C7 3345 2.861 2.212 4.295 -0.2786 -0.0002 -0.3891 25dop H11 3346 2.908 2.134 4.355 0.3297 1.5078 1.2186 25dop H12 3347 2.946 2.273 4.263 -0.1097 1.3018 2.2533 25dop C6 3348 2.761 2.287 4.391 0.0430 0.4067 0.0353 25dop H9 3349 2.729 2.379 4.342 -0.3196 0.3452 0.1597 25dop H10 3350 2.670 2.230 4.409 0.8334 -1.3442 -1.2515 25dop C5 3351 2.827 2.318 4.525 -0.3424 0.2433 0.1783 25dop H7 3352 2.823 2.219 4.570 -0.9110 1.0356 1.9431 25dop H8 3353 2.931 2.349 4.511 -0.2704 0.5912 1.3845 25dop C4 3354 2.744 2.418 4.613 -0.5610 0.6155 0.9680 25dop H5 3355 2.723 2.508 4.555 -2.6070 0.0652 0.7634 25dop H6 3356 2.648 2.368 4.630 -0.5590 0.9152 1.9081 25dop C3 3357 2.810 2.451 4.748 -0.6334 -0.3105 -0.1552 25dop H3 3358 2.818 2.360 4.808 -0.4138 -1.1071 -1.3621 25dop H4 3359 2.916 2.470 4.737 -0.5978 -0.3146 0.1843 25dop C2 3360 2.732 2.562 4.825 -0.7396 0.5013 -0.1981 25dop H1 3361 2.738 2.643 4.752 4.3110 -0.5850 -1.3583 25dop H2 3362 2.628 2.530 4.836 -0.2078 -1.6819 -0.8910 25dop C1 3363 2.804 2.606 4.951 -0.0343 -0.5757 -0.0529 25dop O1 3364 2.917 2.574 4.983 -0.3046 -0.1699 -0.2332 25dop O7 3365 2.735 2.698 5.014 0.1837 -0.7598 -0.7184 25dop C26 3366 2.798 2.771 5.123 0.7478 -0.2035 0.0370 25dop H50 3367 2.714 2.796 5.188 -0.0128 -1.1889 -0.5367 25dop H51 3368 2.864 2.706 5.179 -0.5156 -0.6242 1.0791 25dop C25 3369 2.862 2.900 5.061 0.3098 -0.4909 0.3388 25dop C24 3370 2.929 2.982 5.172 0.1160 0.5707 -0.5274 25dop O4 3371 2.826 3.056 5.240 -0.1566 0.8274 0.6373 25dop P1 3372 2.888 3.171 5.332 0.6151 0.0772 0.2639 25dop O2 3373 2.967 3.267 5.254 0.6183 -0.2228 0.3247 25dop O3 3374 2.779 3.254 5.378 0.2404 -0.3073 -0.3030 25dop O5 3375 2.967 3.075 5.435 0.2106 0.2072 0.6933 25dop C23 3376 2.910 3.054 5.564 0.3310 -0.5195 -0.3428 25dop C19 3377 3.038 3.022 5.650 0.0049 -0.5306 0.2441 25dop N1 3378 3.114 3.137 5.706 -0.1497 0.5121 0.5555 25dop C20 3379 3.202 3.081 5.810 0.4435 -0.3037 -0.0014 25dop H36 3380 3.276 3.014 5.764 1.6631 0.5445 0.6664 25dop H37 3381 3.147 3.023 5.885 1.7563 -2.2402 -0.4344 25dop H38 3382 3.264 3.160 5.854 0.0093 -0.6895 1.3716 25dop C21 3383 3.030 3.238 5.776 0.0372 -0.5777 -0.3412 25dop H39 3384 2.961 3.175 5.832 0.3885 -2.8006 -2.2705 25dop H40 3385 2.980 3.296 5.699 0.3368 -2.3246 -1.9026 25dop H41 3386 3.094 3.297 5.843 -1.9695 0.0515 1.1292 25dop C22 3387 3.191 3.201 5.597 0.6665 0.9429 0.6306 25dop H42 3388 3.244 3.119 5.547 0.1839 0.1649 1.3688 25dop H43 3389 3.246 3.280 5.650 0.3468 -0.2528 2.8789 25dop H44 3390 3.115 3.250 5.536 -0.0148 2.5957 2.6715 25dop H34 3391 3.009 2.978 5.745 0.2457 -1.7428 -0.2246 25dop H35 3392 3.100 2.948 5.599 -1.2614 -1.0715 -0.5646 25dop H45 3393 2.857 3.143 5.599 0.5549 -1.0850 1.5121 25dop H46 3394 2.832 2.978 5.566 -0.4838 0.3064 1.4067 25dop H47 3395 3.010 3.045 5.134 2.3885 -1.7318 0.2096 25dop H48 3396 2.977 2.913 5.242 1.0723 0.6074 -1.1353 25dop H49 3397 2.779 2.963 5.026 1.5192 0.6247 -0.6711 25dop O6 3398 2.948 2.881 4.945 -0.1299 0.2263 -0.1953 25dop C27 3399 3.073 2.837 4.964 0.2095 0.4972 0.2174 25dop O8 3400 3.136 2.803 5.068 -0.1838 0.0882 0.7327 25dop C28 3401 3.130 2.825 4.820 0.9694 0.3344 0.2506 25dop H52 3402 3.236 2.816 4.843 0.6114 -3.9431 0.9334 25dop H53 3403 3.111 2.920 4.769 -0.1051 -2.2553 -4.6687 25dop C29 3404 3.081 2.704 4.739 0.2657 -0.5924 0.4683 25dop H54 3405 2.977 2.721 4.710 0.4357 -1.4113 -0.7093 25dop H55 3406 3.095 2.615 4.800 2.2717 0.4845 1.6720 25dop C30 3407 3.164 2.711 4.604 0.0836 -0.0833 -0.4869 25dop H56 3408 3.270 2.713 4.631 0.5732 -1.3132 -2.1155 25dop H57 3409 3.157 2.807 4.552 -1.7128 0.2186 0.2434 25dop C31 3410 3.145 2.591 4.507 -0.3252 0.0322 -0.7176 25dop H58 3411 3.039 2.574 4.530 0.1159 -0.5767 1.0326 25dop H59 3412 3.212 2.514 4.544 -1.8213 -0.3363 1.4758 25dop C32 3413 3.172 2.647 4.362 0.5928 0.0030 -0.2027 25dop H60 3414 3.273 2.673 4.332 -0.2446 -0.6521 -4.1335 25dop H61 3415 3.108 2.734 4.349 -0.4448 -0.7190 -0.0932 25dop C33 3416 3.130 2.536 4.260 0.9751 0.8744 0.8457 25dop H62 3417 3.022 2.524 4.271 0.8061 2.5705 1.3564 25dop H63 3418 3.187 2.445 4.278 0.7319 -0.0861 -2.5856 25dop C34 3419 3.156 2.595 4.118 0.1771 0.1565 0.9274 25dop H64 3420 3.263 2.613 4.104 -0.1359 1.7337 0.3176 25dop H65 3421 3.107 2.692 4.107 -3.1068 -1.4791 0.0265 25dop C35 3422 3.112 2.499 4.007 0.0687 0.3357 -0.0367 25dop H66 3423 3.198 2.459 3.954 0.4916 -1.2501 1.7595 25dop C36 3424 2.986 2.477 3.964 -0.2779 -0.4883 0.1453 25dop H67 3425 2.972 2.416 3.875 2.0705 0.5399 -1.0207 25dop C37 3426 2.859 2.538 4.020 0.1744 -0.1843 0.3109 25dop H68 3427 2.865 2.573 4.123 2.6115 -2.0976 0.9024 25dop H69 3428 2.777 2.466 4.013 1.3934 -1.8121 1.9197 25dop C38 3429 2.843 2.678 3.940 -0.5350 0.7381 -0.2789 25dop H70 3430 2.854 2.655 3.834 2.8162 -0.6396 0.2478 25dop H71 3431 2.931 2.738 3.962 -1.1029 0.8943 1.7676 25dop C39 3432 2.704 2.747 3.962 0.0257 -0.0107 0.1124 25dop H72 3433 2.632 2.703 3.893 1.7351 -0.9415 -1.1402 25dop H73 3434 2.711 2.851 3.930 1.9993 -0.3252 -0.5901 25dop C40 3435 2.647 2.760 4.112 0.1756 0.8836 0.0405 25dop H74 3436 2.654 2.657 4.148 0.5850 0.6038 -0.8156 25dop H75 3437 2.545 2.797 4.114 0.0253 0.5302 2.7213 25dop C41 3438 2.741 2.841 4.204 -0.7263 0.6084 1.0002 25dop H76 3439 2.749 2.941 4.161 -2.0845 1.0020 1.6134 25dop H77 3440 2.842 2.802 4.194 -0.8879 0.8048 -2.9798 25dop C42 3441 2.701 2.844 4.355 -0.2185 -1.0161 -0.5031 25dop H78 3442 2.688 2.746 4.401 0.2639 0.4588 3.1323 25dop H79 3443 2.607 2.897 4.371 0.6243 0.0875 1.0562 25dop C43 3444 2.803 2.929 4.431 0.1600 0.8217 0.4814 25dop H80 3445 2.798 3.027 4.382 -1.7211 0.6944 0.3223 25dop H81 3446 2.909 2.906 4.425 0.1307 0.3450 1.6844 25dop C44 3447 2.757 2.944 4.576 -0.9208 0.5999 -0.4969 25dop H82 3448 2.836 2.999 4.628 -1.3275 1.2993 -0.6180 25dop H83 3449 2.740 2.844 4.618 -0.5575 1.2131 1.2250 25dop H84 3450 2.666 3.005 4.579 -2.1325 -1.1479 0.4864 26dop C18 3451 3.358 2.155 4.167 0.0538 0.3557 0.2875 26dop H31 3452 3.418 2.245 4.148 2.1554 -1.0277 0.0973 26dop H32 3453 3.257 2.179 4.133 -0.1650 -2.1619 -1.0495 26dop H33 3454 3.400 2.077 4.103 -0.1016 2.1126 -2.0847 26dop C17 3455 3.371 2.119 4.314 0.0638 0.4421 0.2427 26dop H29 3456 3.477 2.099 4.331 0.0049 1.1983 1.6563 26dop H30 3457 3.342 2.203 4.377 -0.5393 -0.8497 1.7478 26dop C16 3458 3.288 1.996 4.352 -0.2772 -0.1841 -0.6878 26dop H27 3459 3.182 2.025 4.352 -0.5406 -0.7980 2.5032 26dop H28 3460 3.298 1.917 4.278 -1.4077 0.2404 -1.3194 26dop C15 3461 3.312 1.931 4.492 0.0373 -0.0392 0.3462 26dop H25 3462 3.410 1.884 4.489 1.1388 2.0705 1.1034 26dop H26 3463 3.307 2.014 4.563 -3.4816 2.0099 -1.9772 26dop C14 3464 3.205 1.831 4.544 -0.2779 0.4756 0.1914 26dop H23 3465 3.219 1.734 4.497 2.8343 0.8739 0.1094 26dop H24 3466 3.229 1.810 4.649 0.8129 0.6689 -0.0103 26dop C13 3467 3.058 1.868 4.543 0.4445 -0.4264 0.5226 26dop H21 3468 3.035 1.863 4.436 0.6671 -2.3776 0.5226 26dop H22 3469 2.993 1.794 4.591 -1.0881 -0.3305 -1.2772 26dop C12 3470 3.036 2.004 4.615 -0.0795 0.1591 0.0384 26dop H19 3471 3.072 2.093 4.562 -2.1521 0.7545 -0.4754 26dop H20 3472 2.927 2.012 4.615 -0.2186 -1.5011 -0.4702 26dop C11 3473 3.087 2.010 4.763 -0.8484 -0.7480 0.6087 26dop H17 3474 3.082 1.916 4.820 0.6154 -0.5488 1.1053 26dop H18 3475 3.196 2.019 4.764 -0.6617 -2.5603 -0.1147 26dop C10 3476 3.030 2.128 4.840 0.3067 -0.5128 0.6373 26dop H16 3477 2.935 2.102 4.885 0.9420 -1.4688 1.4811 26dop C9 3478 3.092 2.246 4.857 0.5578 -0.6082 0.0911 26dop H15 3479 3.042 2.328 4.906 0.5423 1.2696 -2.8467 26dop C8 3480 3.234 2.294 4.813 0.5291 0.6924 -0.6521 26dop H13 3481 3.307 2.213 4.821 -1.9304 -1.8265 -2.0792 26dop H14 3482 3.246 2.327 4.710 3.3075 4.0133 0.5546 26dop C7 3483 3.283 2.406 4.901 0.2671 0.0743 -1.0204 26dop H11 3484 3.204 2.481 4.898 -0.3215 -0.5103 -0.3672 26dop H12 3485 3.290 2.385 5.008 -1.4173 3.0204 -0.2065 26dop C6 3486 3.414 2.461 4.865 -0.1534 0.1290 0.5932 26dop H9 3487 3.485 2.379 4.883 -1.2592 -1.1594 -0.7074 26dop H10 3488 3.410 2.494 4.761 0.1644 -1.6431 -0.0231 26dop C5 3489 3.450 2.580 4.964 0.7181 -0.7377 0.7780 26dop H7 3490 3.381 2.664 4.964 0.3583 -1.0265 0.0141 26dop H8 3491 3.463 2.546 5.067 1.1997 1.1120 1.3683 26dop C4 3492 3.576 2.654 4.917 -0.5990 -0.1236 0.3259 26dop H5 3493 3.665 2.591 4.912 -0.4276 0.0523 1.1206 26dop H6 3494 3.558 2.708 4.823 -1.0203 -0.4449 0.2158 26dop C3 3495 3.620 2.772 5.012 -0.4125 0.6219 0.1919 26dop H3 3496 3.543 2.849 5.014 -1.4313 -0.3632 2.5153 26dop H4 3497 3.620 2.742 5.117 -0.5605 0.5395 0.1695 26dop C2 3498 3.762 2.836 4.968 0.0935 -0.1785 0.1638 26dop H1 3499 3.839 2.760 4.983 -0.8184 -0.8755 1.5850 26dop H2 3500 3.768 2.875 4.866 0.9619 4.7672 1.8539 26dop C1 3501 3.782 2.956 5.051 0.3680 -0.5805 0.3109 26dop O1 3502 3.840 2.957 5.154 -0.6638 -0.3639 -0.1104 26dop O7 3503 3.716 3.067 5.008 0.1785 0.1330 0.0315 26dop C26 3504 3.719 3.188 5.083 -0.0747 -0.0809 0.4420 26dop H50 3505 3.654 3.267 5.044 -1.4633 -0.5466 1.7197 26dop H51 3506 3.679 3.178 5.184 1.0744 -1.4247 0.7956 26dop C25 3507 3.863 3.256 5.090 0.8529 0.7669 0.3195 26dop C24 3508 3.863 3.364 5.201 -0.3653 0.0041 0.4060 26dop O4 3509 3.746 3.453 5.185 -0.1217 0.0243 0.3986 26dop P1 3510 3.725 3.552 5.309 -0.1812 0.2892 0.0353 26dop O2 3511 3.656 3.479 5.416 0.8781 -0.6448 -0.0837 26dop O3 3512 3.848 3.602 5.377 0.4729 0.2230 0.1864 26dop O5 3513 3.650 3.673 5.239 -0.3651 0.2711 -0.6568 26dop C23 3514 3.523 3.718 5.291 -1.2009 -0.3057 0.1314 26dop C19 3515 3.531 3.757 5.439 0.2412 -0.2769 0.3433 26dop N1 3516 3.595 3.890 5.472 -0.5908 -0.3797 -0.0017 26dop C20 3517 3.574 3.915 5.619 -0.1304 -0.1730 0.1411 26dop H36 3518 3.628 4.006 5.647 -0.7519 0.1106 0.4382 26dop H37 3519 3.609 3.837 5.687 1.0592 0.3411 0.1321 26dop H38 3520 3.469 3.936 5.642 0.6096 0.2632 3.6404 26dop C21 3521 3.523 3.996 5.399 0.0249 -0.2620 0.0989 26dop H39 3522 3.558 4.004 5.296 -1.0030 -2.4962 -0.4954 26dop H40 3523 3.546 4.091 5.448 -0.0765 0.4022 -1.1299 26dop H41 3524 3.416 3.983 5.411 0.1532 -0.0954 1.7290 26dop C22 3525 3.740 3.898 5.439 -0.0123 -0.0106 0.5310 26dop H42 3526 3.804 3.814 5.467 1.8014 1.6073 1.4217 26dop H43 3527 3.780 3.989 5.484 1.2419 -0.1593 -0.2356 26dop H44 3528 3.746 3.921 5.333 -0.2999 -0.6708 0.3607 26dop H34 3529 3.429 3.762 5.478 0.8966 -0.1537 2.1491 26dop H35 3530 3.586 3.681 5.494 0.7097 -0.7036 -0.7036 26dop H45 3531 3.475 3.794 5.229 0.1304 -0.3079 -0.9246 26dop H46 3532 3.454 3.633 5.285 -3.3914 1.4377 -0.6363 26dop H47 3533 3.859 3.319 5.301 -1.0946 -0.2294 0.2778 26dop H48 3534 3.954 3.425 5.196 -1.1456 1.1246 -0.3777 26dop H49 3535 3.933 3.177 5.114 -0.2568 -0.6529 -0.9034 26dop O6 3536 3.893 3.316 4.957 -0.4780 -0.6418 0.2019 26dop C27 3537 4.020 3.360 4.929 0.0412 0.4703 -0.5057 26dop O8 3538 4.113 3.331 5.003 -0.1562 0.5233 0.5355 26dop C28 3539 4.040 3.427 4.795 -0.2487 0.1478 -1.1697 26dop H52 3540 3.941 3.461 4.765 -0.8335 1.8523 2.1515 26dop H53 3541 4.072 3.357 4.718 -0.0927 -4.0687 2.2771 26dop C29 3542 4.136 3.550 4.802 0.1059 0.1079 -0.3705 26dop H54 3543 4.230 3.527 4.852 0.7021 0.2532 -1.4114 26dop H55 3544 4.083 3.629 4.856 1.0035 -0.3823 1.3058 26dop C30 3545 4.181 3.603 4.665 0.7362 -1.1343 0.2208 26dop H56 3546 4.258 3.527 4.644 1.3847 -0.4073 -0.0706 26dop H57 3547 4.237 3.693 4.691 0.1090 -0.4417 -0.8042 26dop C31 3548 4.078 3.620 4.550 0.1240 -0.6822 -0.3536 26dop H58 3549 3.995 3.676 4.594 0.8825 0.4507 -0.3374 26dop H59 3550 4.031 3.532 4.507 -1.2546 -0.5033 0.6933 26dop C32 3551 4.137 3.709 4.434 0.1950 0.3885 -0.7868 26dop H60 3552 4.159 3.803 4.484 0.3338 -0.7854 1.5111 26dop H61 3553 4.068 3.728 4.352 -0.7212 2.0795 0.3095 26dop C33 3554 4.263 3.646 4.377 0.1740 0.5665 0.3631 26dop H62 3555 4.229 3.553 4.331 0.6359 0.8031 -0.4902 26dop H63 3556 4.330 3.626 4.461 -0.4845 3.5912 1.7581 26dop C34 3557 4.345 3.737 4.271 0.0892 0.1919 -0.6621 26dop H64 3558 4.378 3.831 4.316 -0.4079 0.4276 -0.7782 26dop H65 3559 4.272 3.751 4.191 -0.0658 -0.3569 -0.6242 26dop C35 3560 4.463 3.668 4.211 0.5815 0.5046 -0.0033 26dop H66 3561 4.438 3.605 4.126 -0.1893 2.1802 -1.0703 26dop C36 3562 4.587 3.666 4.259 -0.0963 0.6694 -0.2644 26dop H67 3563 4.659 3.594 4.221 -1.3020 -1.3070 1.0087 26dop C37 3564 4.629 3.708 4.397 0.7341 0.4489 0.2134 26dop H68 3565 4.545 3.745 4.455 0.8514 0.6900 0.2332 26dop H69 3566 4.695 3.793 4.374 -0.1094 1.2891 0.8595 26dop C38 3567 4.701 3.592 4.473 0.4430 0.7308 0.0257 26dop H70 3568 4.803 3.585 4.436 0.5360 -0.2049 0.4368 26dop H71 3569 4.643 3.502 4.449 1.9546 -0.4925 0.7854 26dop C39 3570 4.700 3.617 4.626 0.0980 0.7807 0.1667 26dop H72 3571 4.597 3.611 4.662 -0.0567 0.4728 -0.3185 26dop H73 3572 4.738 3.715 4.656 -0.5023 1.3204 -0.7951 26dop C40 3573 4.788 3.524 4.710 -0.3936 -0.2635 -0.1423 26dop H74 3574 4.894 3.543 4.692 0.1967 -3.6350 -0.9215 26dop H75 3575 4.772 3.419 4.684 0.2756 -0.3219 -0.3340 26dop C41 3576 4.767 3.542 4.866 -0.3610 -0.1229 0.3076 26dop H76 3577 4.663 3.519 4.887 -0.9844 -0.2086 -2.4316 26dop H77 3578 4.786 3.646 4.894 -0.0439 -0.3371 0.8974 26dop C42 3579 4.862 3.449 4.952 0.2871 0.6673 0.7260 26dop H78 3580 4.958 3.440 4.899 -0.2925 -2.3023 0.0086 26dop H79 3581 4.817 3.350 4.943 -0.1428 0.8416 0.9484 26dop C43 3582 4.871 3.488 5.095 -0.1314 -0.3865 -0.3986 26dop H80 3583 4.774 3.517 5.136 0.2158 -1.0711 0.9415 26dop H81 3584 4.938 3.574 5.096 -0.3014 -0.2576 -0.1707 26dop C44 3585 4.926 3.369 5.178 -0.1225 0.3084 -0.6025 26dop H82 3586 4.935 3.408 5.279 -1.4911 1.2896 -0.8292 26dop H83 3587 5.024 3.335 5.143 -0.2191 -1.0329 0.3748 26dop H84 3588 4.849 3.291 5.185 2.6011 -2.4182 1.9274 27dop C18 3589 4.151 3.742 3.905 0.2260 -0.0383 -0.1601 27dop H31 3590 4.181 3.729 4.009 0.7272 -0.2698 -0.3283 27dop H32 3591 4.231 3.696 3.847 0.4401 0.5455 -0.3330 27dop H33 3592 4.057 3.689 3.886 0.1652 0.2359 -0.6176 27dop C17 3593 4.151 3.892 3.866 0.5009 -0.2007 0.6999 27dop H29 3594 4.244 3.943 3.889 0.7355 -0.6382 0.7130 27dop H30 3595 4.146 3.897 3.757 0.1519 0.9617 0.7519 27dop C16 3596 4.016 3.962 3.912 -0.7737 -0.3520 -0.5999 27dop H27 3597 4.021 4.066 3.878 1.2004 -0.7064 -1.5475 27dop H28 3598 3.929 3.920 3.863 -0.4623 -1.1841 -0.4507 27dop C15 3599 4.013 3.961 4.074 0.0224 -0.4240 -0.2987 27dop H25 3600 4.020 3.859 4.110 -0.1786 -0.6772 -0.9563 27dop H26 3601 4.099 4.011 4.117 1.7536 -4.2188 1.0879 27dop C14 3602 3.889 4.039 4.115 -0.4668 0.0196 0.4847 27dop H23 3603 3.884 4.131 4.056 -0.5645 0.6669 1.4780 27dop H24 3604 3.808 3.977 4.075 -0.1396 0.4269 -0.8805 27dop C13 3605 3.867 4.075 4.268 -0.2972 1.1857 0.1473 27dop H21 3606 3.883 3.979 4.317 1.0222 0.8777 -0.8199 27dop H22 3607 3.947 4.141 4.301 0.0587 1.5569 -1.3568 27dop C12 3608 3.729 4.135 4.274 -0.2035 0.6161 0.2556 27dop H19 3609 3.728 4.230 4.220 3.6473 0.9861 0.5746 27dop H20 3610 3.661 4.066 4.224 -0.2174 0.1051 0.9706 27dop C11 3611 3.678 4.139 4.423 0.3358 -0.1295 0.0982 27dop H17 3612 3.675 4.037 4.461 -2.3828 -1.1358 -2.4259 27dop H18 3613 3.758 4.189 4.479 -0.1611 -0.5224 1.1959 27dop C10 3614 3.542 4.203 4.436 -0.2580 0.0894 0.6304 27dop H16 3615 3.538 4.299 4.486 1.1852 0.1545 0.6635 27dop C9 3616 3.433 4.142 4.391 0.3804 1.0562 -0.6773 27dop H15 3617 3.335 4.190 4.391 0.3036 0.9050 -0.1740 27dop C8 3618 3.438 3.997 4.345 0.8143 -0.3968 -0.7751 27dop H13 3619 3.422 3.992 4.237 -0.0155 -0.2954 -0.6716 27dop H14 3620 3.535 3.949 4.360 0.9400 0.8513 3.9504 27dop C7 3621 3.335 3.903 4.413 -0.1773 -0.8168 -0.1843 27dop H11 3622 3.236 3.936 4.381 0.4689 0.3884 -1.0002 27dop H12 3623 3.347 3.798 4.384 -0.7485 -1.6433 2.2535 27dop C6 3624 3.340 3.916 4.564 0.2310 -0.0764 0.6881 27dop H9 3625 3.443 3.937 4.593 0.2546 3.1421 -1.3227 27dop H10 3626 3.271 3.992 4.600 -0.3697 0.0300 -0.6316 27dop C5 3627 3.291 3.784 4.624 0.6608 -0.6745 -1.0827 27dop H7 3628 3.190 3.759 4.590 -0.1397 0.3079 0.4513 27dop H8 3629 3.357 3.700 4.603 1.2202 -0.5134 -0.0019 27dop C4 3630 3.278 3.803 4.775 -0.3977 -0.0341 -0.4990 27dop H5 3631 3.375 3.834 4.812 -0.5106 -0.7176 0.3963 27dop H6 3632 3.202 3.873 4.809 0.3103 -0.2341 1.6279 27dop C3 3633 3.244 3.675 4.863 0.1190 -0.1435 0.5040 27dop H3 3634 3.153 3.634 4.820 0.9767 -1.0494 -0.4969 27dop H4 3635 3.325 3.604 4.845 -0.8148 -1.2115 0.4287 27dop C2 3636 3.239 3.700 5.013 0.5673 0.5771 0.8497 27dop H1 3637 3.327 3.752 5.052 0.8442 -0.6768 1.9405 27dop H2 3638 3.151 3.760 5.035 -0.1864 -0.4102 0.6020 27dop C1 3639 3.220 3.565 5.077 0.0507 -0.0558 -0.3695 27dop O1 3640 3.115 3.518 5.111 0.2491 0.0713 -0.5822 27dop O7 3641 3.333 3.495 5.088 -0.2968 -0.3012 0.5085 27dop C26 3642 3.351 3.390 5.185 -0.6400 -0.0722 0.0420 27dop H50 3643 3.458 3.390 5.210 -0.4255 1.5862 -0.7243 27dop H51 3644 3.294 3.410 5.276 2.0528 1.0141 1.6112 27dop C25 3645 3.299 3.261 5.124 0.6697 -0.5865 0.1369 27dop C24 3646 3.302 3.136 5.220 0.0563 0.2280 -0.0641 27dop O4 3647 3.439 3.113 5.261 -0.2302 -0.3896 -0.8819 27dop P1 3648 3.471 3.041 5.397 0.2275 -0.2455 0.0393 27dop O2 3649 3.482 3.127 5.522 -0.3515 0.3669 -0.2675 27dop O3 3650 3.362 2.940 5.427 0.3316 -0.0974 0.3655 27dop O5 3651 3.605 2.965 5.364 0.3227 -0.0702 -0.5503 27dop C23 3652 3.654 2.861 5.456 -0.0362 0.1973 0.5622 27dop C19 3653 3.712 2.902 5.597 1.0092 -0.5496 0.0505 27dop N1 3654 3.836 2.986 5.590 -0.4566 0.1472 -0.1764 27dop C20 3655 3.957 2.900 5.573 0.5368 0.4267 -0.0031 27dop H36 3656 3.934 2.820 5.502 0.1138 -0.0293 0.6280 27dop H37 3657 3.977 2.853 5.670 -1.6301 2.2287 1.4002 27dop H38 3658 4.040 2.949 5.523 1.3816 -1.3163 -0.3862 27dop C21 3659 3.857 3.051 5.720 -0.1760 0.4066 -0.8883 27dop H39 3660 3.787 3.133 5.735 -2.4025 -1.4691 -0.5057 27dop H40 3661 3.957 3.094 5.722 -0.1999 0.6491 3.1204 27dop H41 3662 3.840 2.982 5.802 1.7942 0.1043 -0.6750 27dop C22 3663 3.837 3.091 5.479 -0.0712 -0.6455 0.3350 27dop H42 3664 3.759 3.159 5.513 0.0399 -0.8434 1.0004 27dop H43 3665 3.822 3.055 5.378 0.9876 -1.8498 0.5846 27dop H44 3666 3.929 3.150 5.474 -1.1420 1.1032 0.4854 27dop H34 3667 3.628 2.956 5.641 1.4451 -1.6699 2.3949 27dop H35 3668 3.735 2.815 5.657 1.1156 -0.1703 0.5641 27dop H45 3669 3.579 2.784 5.478 -1.0043 0.0943 -2.6329 27dop H46 3670 3.739 2.815 5.404 0.6727 2.7287 -0.6552 27dop H47 3671 3.238 3.158 5.306 -0.4802 -0.0914 -0.3738 27dop H48 3672 3.261 3.049 5.168 0.7966 -0.3635 0.3269 27dop H49 3673 3.195 3.272 5.093 0.7198 1.7728 0.5903 27dop O6 3674 3.381 3.234 5.008 0.1897 0.3859 -0.4158 27dop C27 3675 3.337 3.137 4.919 -0.5941 0.1233 0.1914 27dop O8 3676 3.224 3.102 4.916 -0.3783 0.3322 0.1049 27dop C28 3677 3.438 3.083 4.824 -0.4016 0.2086 -0.2012 27dop H52 3678 3.446 2.978 4.851 -0.3775 0.5832 1.3344 27dop H53 3679 3.533 3.130 4.848 -0.2395 -0.3357 0.2379 27dop C29 3680 3.408 3.097 4.678 -0.6244 0.3877 0.6707 27dop H54 3681 3.400 3.202 4.650 -2.5797 -0.2149 -1.3194 27dop H55 3682 3.310 3.054 4.655 -1.1992 2.7456 -1.8256 27dop C30 3683 3.508 3.028 4.583 0.4689 0.0938 -0.0036 27dop H56 3684 3.519 2.920 4.594 0.2173 0.2415 2.0230 27dop H57 3685 3.605 3.063 4.620 -0.2692 0.8633 1.2391 27dop C31 3686 3.498 3.060 4.436 1.0297 -0.0228 -0.2637 27dop H58 3687 3.578 3.009 4.383 0.4100 -2.3800 0.9124 27dop H59 3688 3.506 3.166 4.410 -1.0353 0.3300 0.3543 27dop C32 3689 3.369 2.995 4.375 -0.1812 0.5405 -0.1004 27dop H60 3690 3.277 3.026 4.424 -0.3059 1.5568 -0.9401 27dop H61 3691 3.368 2.886 4.374 -0.8724 0.5531 -1.4296 27dop C33 3692 3.352 3.049 4.229 -0.3732 -0.4631 -0.3366 27dop H62 3693 3.431 3.012 4.163 -0.3257 0.9679 -1.1055 27dop H63 3694 3.359 3.158 4.236 -0.1169 -0.3182 -2.3644 27dop C34 3695 3.208 3.009 4.185 0.2348 0.3753 -0.5426 27dop H64 3696 3.171 2.915 4.227 0.5026 -0.1181 -1.3962 27dop H65 3697 3.204 2.992 4.078 0.1938 -0.6787 -0.3834 27dop C35 3698 3.105 3.109 4.223 0.3228 0.3042 -0.7038 27dop H66 3699 3.052 3.098 4.318 -1.6420 -0.2266 -1.8115 27dop C36 3700 3.044 3.202 4.145 0.2172 0.1729 0.3648 27dop H67 3701 2.946 3.236 4.178 -0.8717 0.3657 -2.7308 27dop C37 3702 3.077 3.238 3.998 0.2065 0.0526 0.2959 27dop H68 3703 3.185 3.250 3.984 0.2775 0.5053 1.1742 27dop H69 3704 3.029 3.333 3.975 2.0740 1.0626 0.3860 27dop C38 3705 3.034 3.135 3.900 0.7265 -0.5608 -0.0415 27dop H70 3706 2.926 3.153 3.899 0.8057 0.5226 2.2117 27dop H71 3707 3.046 3.034 3.941 0.1489 -0.6891 -0.1832 27dop C39 3708 3.102 3.136 3.759 -0.1647 0.4622 0.2276 27dop H72 3709 3.211 3.135 3.767 0.0157 -0.4046 -1.7314 27dop H73 3710 3.074 3.229 3.709 0.4464 0.0408 -0.9414 27dop C40 3711 3.056 3.013 3.684 0.2540 -0.5075 0.6543 27dop H74 3712 3.081 2.918 3.732 -0.1434 -1.2628 -0.5882 27dop H75 3713 3.113 3.022 3.591 0.8850 1.4350 1.1903 27dop C41 3714 2.905 3.020 3.640 0.1439 -0.2429 0.2664 27dop H76 3715 2.881 3.108 3.580 0.1369 0.2725 1.0086 27dop H77 3716 2.839 3.011 3.727 -2.2950 2.2694 -1.1809 27dop C42 3717 2.868 2.901 3.553 0.0315 0.5028 0.6515 27dop H78 3718 2.823 2.829 3.623 -0.9068 1.4966 1.1138 27dop H79 3719 2.961 2.854 3.522 0.1910 -0.1513 2.0440 27dop C43 3720 2.759 2.939 3.447 -0.2648 0.5269 -0.5867 27dop H80 3721 2.810 2.996 3.370 1.1677 1.8202 1.2331 27dop H81 3722 2.678 3.002 3.484 1.2945 1.6927 1.0025 27dop C44 3723 2.705 2.809 3.373 0.6517 0.0485 0.9098 27dop H82 3724 2.639 2.740 3.426 -1.5098 1.2953 0.0061 27dop H83 3725 2.784 2.759 3.316 -1.4322 -1.7217 -0.6175 27dop H84 3726 2.638 2.850 3.296 2.9594 -1.2219 -1.9724 28dop C18 3727 3.787 4.709 4.357 0.4828 -0.2470 0.6645 28dop H31 3728 3.692 4.752 4.390 -0.4643 0.9694 -3.1149 28dop H32 3729 3.781 4.735 4.251 0.8074 0.9077 0.9186 28dop H33 3730 3.872 4.764 4.398 -1.0127 2.7723 0.0243 28dop C17 3731 3.807 4.556 4.376 0.1276 -0.0117 0.1295 28dop H29 3732 3.805 4.532 4.483 2.5018 -0.3586 0.1407 28dop H30 3733 3.718 4.508 4.333 -0.5562 -0.5791 2.0323 28dop C16 3734 3.933 4.499 4.310 -0.5172 -0.2847 0.4992 28dop H27 3735 4.014 4.568 4.332 0.4003 -1.2493 0.2036 28dop H28 3736 3.950 4.396 4.341 0.8291 -0.5879 -1.1232 28dop C15 3737 3.912 4.498 4.154 0.1780 -0.0045 0.5074 28dop H25 3738 3.810 4.480 4.121 1.3282 -3.0432 -1.8387 28dop H26 3739 3.935 4.600 4.122 1.2968 -0.4282 -0.1030 28dop C14 3740 4.022 4.410 4.091 -0.4623 0.1361 0.3455 28dop H23 3741 4.001 4.307 4.121 -2.1014 0.5207 0.6196 28dop H24 3742 4.016 4.431 3.984 0.1004 1.0419 0.4766 28dop C13 3743 4.163 4.449 4.114 0.5026 0.1879 -0.3252 28dop H21 3744 4.185 4.547 4.070 -1.6510 1.4744 1.2448 28dop H22 3745 4.191 4.468 4.218 -1.3912 0.2913 0.2077 28dop C12 3746 4.262 4.348 4.053 -0.6397 -0.7756 -0.4268 28dop H19 3747 4.249 4.245 4.087 -3.4423 -1.0858 -2.0797 28dop H20 3748 4.263 4.348 3.944 0.0758 2.5017 -0.5467 28dop C11 3749 4.403 4.392 4.114 -1.2226 0.0577 -0.0920 28dop H17 3750 4.437 4.481 4.061 0.3154 -0.9241 -0.8171 28dop H18 3751 4.395 4.418 4.220 2.4216 0.0107 0.3254 28dop C10 3752 4.502 4.281 4.096 -0.7267 0.2542 -0.4842 28dop H16 3753 4.562 4.296 4.007 -1.3087 -0.9866 -1.1091 28dop C9 3754 4.515 4.169 4.164 0.6127 -0.3963 -0.4029 28dop H15 3755 4.596 4.098 4.146 0.9215 -0.9930 2.7349 28dop C8 3756 4.427 4.134 4.285 -0.4916 -0.0978 -0.1564 28dop H13 3757 4.350 4.211 4.298 -0.7980 -0.4191 -0.0634 28dop H14 3758 4.365 4.047 4.261 -0.7229 0.3259 -1.1158 28dop C7 3759 4.508 4.115 4.417 -0.4640 -0.0312 -0.2716 28dop H11 3760 4.582 4.036 4.402 -0.1976 -0.1066 1.2622 28dop H12 3761 4.572 4.203 4.427 0.6592 -0.9408 1.0300 28dop C6 3762 4.414 4.060 4.530 -0.5128 -0.5946 -0.2515 28dop H9 3763 4.350 4.134 4.579 1.6012 -0.4570 2.5449 28dop H10 3764 4.351 3.985 4.481 -0.5083 0.0919 -1.3397 28dop C5 3765 4.497 3.999 4.636 0.1392 -0.5120 0.0203 28dop H7 3766 4.546 3.907 4.603 1.2534 0.3062 -0.6790 28dop H8 3767 4.562 4.080 4.670 -1.1938 0.9089 -0.6902 28dop C4 3768 4.407 3.945 4.747 0.6425 -0.4834 0.0575 28dop H5 3769 4.365 4.035 4.793 -0.1700 0.0579 -1.6968 28dop H6 3770 4.331 3.880 4.704 0.0434 -0.4785 1.0827 28dop C3 3771 4.491 3.874 4.860 0.1986 0.0221 1.1539 28dop H3 3772 4.554 3.798 4.814 -0.6726 -0.4199 0.6735 28dop H4 3773 4.552 3.949 4.910 1.4849 -0.2525 0.0749 28dop C2 3774 4.406 3.795 4.958 0.6003 -0.8470 -0.3850 28dop H1 3775 4.332 3.865 4.998 2.2137 -1.0928 3.5036 28dop H2 3776 4.354 3.721 4.898 -3.0739 1.5317 -0.4356 28dop C1 3777 4.492 3.736 5.071 -0.1342 -0.7702 0.2947 28dop O1 3778 4.523 3.622 5.076 0.2325 0.7489 -0.3638 28dop O7 3779 4.537 3.835 5.156 0.9029 0.0991 0.0327 28dop C26 3780 4.641 3.797 5.246 -0.2029 -0.0265 0.3095 28dop H50 3781 4.603 3.733 5.326 0.1743 -0.7970 -0.1206 28dop H51 3782 4.711 3.728 5.199 -1.3597 -1.5674 0.7761 28dop C25 3783 4.708 3.917 5.312 -0.4542 0.6318 0.4103 28dop C24 3784 4.606 4.002 5.388 -0.7243 -0.0062 -0.1514 28dop O4 3785 4.656 4.054 5.512 0.1318 -0.1547 0.1132 28dop P1 3786 4.702 3.961 5.643 -0.2484 0.3400 -0.2315 28dop O2 3787 4.695 4.041 5.769 0.1898 1.0359 0.7224 28dop O3 3788 4.637 3.832 5.648 -0.1805 -0.2959 -0.4697 28dop O5 3789 4.850 3.942 5.597 0.1841 0.2487 0.1445 28dop C23 3790 4.912 3.814 5.631 -0.8848 0.3653 0.3219 28dop C19 3791 4.953 3.837 5.777 -0.8578 -0.1324 -0.5088 28dop N1 3792 5.021 3.710 5.829 -0.2639 0.2818 0.6242 28dop C20 3793 4.931 3.583 5.817 -0.6022 -1.1607 0.5286 28dop H36 3794 4.831 3.597 5.859 -0.5302 0.3660 0.2654 28dop H37 3795 4.975 3.506 5.880 -2.1639 -0.0802 3.0944 28dop H38 3796 4.928 3.554 5.712 2.6128 -1.3529 0.3827 28dop C21 3797 5.049 3.730 5.977 0.3016 -0.1096 0.0644 28dop H39 3798 4.958 3.707 6.033 -0.6239 1.3574 -0.7694 28dop H40 3799 5.078 3.834 5.996 0.8121 0.1652 -1.9698 28dop H41 3800 5.132 3.666 6.008 -0.3378 -1.5142 -1.0240 28dop C22 3801 5.153 3.677 5.761 -1.2503 0.2580 -0.4230 28dop H42 3802 5.147 3.659 5.654 -1.6623 3.7937 -1.1253 28dop H43 3803 5.179 3.591 5.823 -0.5972 2.0200 1.9062 28dop H44 3804 5.227 3.752 5.789 -0.6802 -0.1984 -0.6907 28dop H34 3805 5.017 3.924 5.791 0.1407 -1.1601 1.7781 28dop H35 3806 4.858 3.852 5.829 -1.1413 0.8005 -1.2727 28dop H45 3807 4.845 3.730 5.614 -1.4081 0.4026 2.0106 28dop H46 3808 5.003 3.801 5.572 -0.5736 1.5172 0.5155 28dop H47 3809 4.601 4.090 5.323 2.0494 0.4601 0.1376 28dop H48 3810 4.510 3.952 5.397 -1.6434 1.9529 1.5445 28dop H49 3811 4.790 3.883 5.376 -0.4349 1.3099 0.7591 28dop O6 3812 4.775 3.995 5.204 -0.0331 0.2487 -0.6423 28dop C27 3813 4.890 3.963 5.151 -0.5891 -0.6773 -0.1569 28dop O8 3814 4.971 3.895 5.210 -0.3381 0.3706 0.1519 28dop C28 3815 4.910 4.026 5.009 0.3080 0.8891 -0.3257 28dop H52 3816 4.981 4.109 5.023 -1.9574 2.6109 1.9267 28dop H53 3817 4.813 4.069 4.983 -0.4597 -1.4584 -1.5557 28dop C29 3818 4.967 3.924 4.913 0.6542 0.2719 -0.2589 28dop H54 3819 4.934 3.824 4.942 -0.1795 0.8330 0.7927 28dop H55 3820 5.076 3.927 4.926 0.8574 2.2197 -2.0065 28dop C30 3821 4.923 3.953 4.771 -0.7410 -0.6146 0.0432 28dop H56 3822 4.814 3.956 4.759 -0.5701 2.2480 -1.5800 28dop H57 3823 4.959 3.867 4.714 -1.9941 -1.1797 0.0713 28dop C31 3824 4.985 4.085 4.724 0.4959 -0.8328 0.7510 28dop H58 3825 5.094 4.082 4.721 0.4666 -1.1654 -0.2518 28dop H59 3826 4.961 4.173 4.784 2.1739 0.1390 0.0679 28dop C32 3827 4.935 4.124 4.577 0.0973 -0.3586 -0.1640 28dop H60 3828 4.977 4.219 4.543 -1.5538 1.2043 1.9121 28dop H61 3829 4.827 4.136 4.579 0.2923 1.8992 -0.7937 28dop C33 3830 4.989 4.019 4.474 0.8035 -0.5958 -0.2704 28dop H62 3831 4.950 3.919 4.493 0.3362 -0.4876 -0.6628 28dop H63 3832 5.098 4.023 4.477 0.7689 0.4628 2.0795 28dop C34 3833 4.943 4.043 4.329 0.1447 -0.2098 -0.4189 28dop H64 3834 5.016 4.118 4.297 -0.9403 1.6541 1.2603 28dop H65 3835 4.848 4.097 4.326 -0.7026 -1.4968 1.3764 28dop C35 3836 4.934 3.926 4.235 0.6227 -0.1836 -0.1168 28dop H66 3837 4.902 3.834 4.285 -1.2066 0.4352 -0.0701 28dop C36 3838 4.955 3.939 4.107 0.1028 0.0988 0.3631 28dop H67 3839 4.950 3.846 4.050 1.4527 -1.4651 2.6479 28dop C37 3840 4.998 4.065 4.024 -0.5431 -0.4125 -0.0494 28dop H68 3841 5.106 4.077 4.017 -0.4525 -0.0496 1.5905 28dop H69 3842 4.957 4.157 4.066 -1.4379 -1.3125 1.1036 28dop C38 3843 4.941 4.061 3.879 0.5870 0.7503 0.3341 28dop H70 3844 4.953 3.958 3.845 0.4878 0.4243 1.2558 28dop H71 3845 4.998 4.124 3.810 1.4768 0.9797 1.2461 28dop C39 3846 4.792 4.101 3.875 0.2954 0.5276 0.1487 28dop H72 3847 4.805 4.203 3.913 -0.9568 1.3845 -1.5777 28dop H73 3848 4.741 4.028 3.938 -2.1269 2.0638 0.1028 28dop C40 3849 4.728 4.117 3.730 -0.5867 0.7787 -0.8698 28dop H74 3850 4.750 4.021 3.684 -3.1383 -0.6304 0.6372 28dop H75 3851 4.772 4.206 3.684 -0.5484 1.2681 0.0861 28dop C41 3852 4.574 4.140 3.749 -0.4125 0.3090 -0.1887 28dop H76 3853 4.555 4.212 3.829 0.0846 1.2574 -0.8978 28dop H77 3854 4.535 4.046 3.789 -1.3444 1.2126 1.1102 28dop C42 3855 4.488 4.184 3.625 -0.2658 0.1562 0.7976 28dop H78 3856 4.489 4.112 3.542 -2.0945 2.5125 -1.4458 28dop H79 3857 4.526 4.274 3.576 1.3165 -1.9681 -2.2389 28dop C43 3858 4.345 4.225 3.659 -0.2599 -1.0834 -0.3216 28dop H80 3859 4.348 4.311 3.726 0.6359 -1.6122 0.3514 28dop H81 3860 4.294 4.141 3.708 -1.6770 -1.0686 -1.6894 28dop C44 3861 4.263 4.256 3.533 -0.2768 0.2086 0.2370 28dop H82 3862 4.315 4.325 3.466 -2.7609 -0.4752 -2.6308 28dop H83 3863 4.166 4.302 3.551 -0.7966 0.1397 -2.0421 28dop H84 3864 4.244 4.166 3.474 -1.7071 -0.8559 2.1914 29dop C18 3865 0.140 4.494 4.745 -0.4614 -0.0284 1.2052 29dop H31 3866 0.143 4.568 4.665 3.9063 1.0760 2.1081 29dop H32 3867 0.145 4.549 4.838 1.2394 -0.2115 1.2684 29dop H33 3868 0.053 4.428 4.745 0.1304 -0.9258 -1.2133 29dop C17 3869 0.269 4.414 4.730 -0.7496 0.8633 0.6504 29dop H29 3870 0.345 4.469 4.786 0.2653 -0.1383 0.2940 29dop H30 3871 0.255 4.316 4.776 0.4154 0.2396 -0.2759 29dop C16 3872 0.324 4.386 4.587 0.3286 0.4926 0.2434 29dop H27 3873 0.239 4.368 4.521 -2.1951 0.9637 3.1335 29dop H28 3874 0.372 4.472 4.539 0.7278 0.5054 0.6597 29dop C15 3875 0.437 4.277 4.596 -0.0406 -0.2122 -0.2594 29dop H25 3876 0.514 4.306 4.667 0.3504 -0.5336 -0.5481 29dop H26 3877 0.401 4.184 4.640 0.9045 -0.8178 -0.7367 29dop C14 3878 0.501 4.254 4.457 -0.4300 0.0181 -0.1924 29dop H23 3879 0.553 4.345 4.427 3.9891 -2.3079 -0.5603 29dop H24 3880 0.583 4.185 4.481 -1.0119 -0.7081 -0.2708 29dop C13 3881 0.422 4.188 4.346 0.0623 -0.4055 0.4354 29dop H21 3882 0.384 4.091 4.376 -1.9261 0.5703 1.2136 29dop H22 3883 0.335 4.251 4.329 0.3052 -0.0956 0.3150 29dop C12 3884 0.511 4.167 4.219 -0.7968 -0.4299 -0.5636 29dop H19 3885 0.455 4.102 4.151 -1.0117 1.4210 -2.2123 29dop H20 3886 0.540 4.264 4.179 3.9237 0.4973 4.0526 29dop C11 3887 0.644 4.099 4.243 0.1303 0.4821 -0.7198 29dop H17 3888 0.710 4.163 4.303 -0.7837 -0.1881 1.0579 29dop H18 3889 0.626 4.007 4.299 -0.2271 0.6270 -0.5960 29dop C10 3890 0.722 4.070 4.115 0.4480 0.2351 -0.3271 29dop H16 3891 0.698 4.124 4.025 -1.4472 -0.5367 -0.3200 29dop C9 3892 0.840 4.002 4.111 -0.2915 -0.8993 -0.8192 29dop H15 3893 0.909 4.006 4.027 2.1239 1.0803 1.1029 29dop C8 3894 0.899 3.924 4.226 -0.2208 0.6065 -0.4187 29dop H13 3895 1.007 3.910 4.219 -0.4538 -3.9451 1.5092 29dop H14 3896 0.878 3.973 4.322 0.2240 -0.5537 0.2859 29dop C7 3897 0.840 3.776 4.231 -0.4844 0.1953 -0.1297 29dop H11 3898 0.735 3.793 4.253 -0.3627 0.5540 0.1702 29dop H12 3899 0.837 3.724 4.135 -0.3116 -1.5016 0.7429 29dop C6 3900 0.899 3.679 4.346 0.7775 -0.1322 -0.2534 29dop H9 3901 0.855 3.580 4.332 1.8366 -0.5056 -1.0226 29dop H10 3902 1.006 3.668 4.326 0.8466 -2.0636 0.9580 29dop C5 3903 0.876 3.726 4.492 0.4329 0.1872 -0.3939 29dop H7 3904 0.908 3.831 4.499 1.9016 -0.2499 -0.1173 29dop H8 3905 0.769 3.718 4.511 0.3103 -0.3463 -1.2879 29dop C4 3906 0.952 3.636 4.593 0.3360 -0.7976 -0.2904 29dop H5 3907 0.933 3.530 4.576 -2.5680 -0.7313 1.8077 29dop H6 3908 1.060 3.648 4.584 0.6769 -3.3002 -0.1285 29dop C3 3909 0.912 3.667 4.737 -0.4731 -0.1795 -0.0556 29dop H3 3910 0.911 3.775 4.754 2.3247 -0.1353 0.2429 29dop H4 3911 0.814 3.627 4.764 0.1162 -0.9892 0.9110 29dop C2 3912 1.008 3.608 4.838 0.0513 -0.4913 0.4365 29dop H1 3913 1.026 3.504 4.808 0.0874 0.3194 -2.6968 29dop H2 3914 1.101 3.666 4.835 -0.8824 1.0318 -0.2337 29dop C1 3915 0.952 3.615 4.984 0.3201 -0.5553 0.5555 29dop O1 3916 0.944 3.728 5.037 0.0023 -0.8309 -0.0241 29dop O7 3917 0.925 3.496 5.035 0.1887 -0.1588 -0.3502 29dop C26 3918 0.862 3.487 5.164 -0.1965 -0.3815 0.5391 29dop H50 3919 0.858 3.384 5.199 -0.5166 0.4934 3.3393 29dop H51 3920 0.925 3.536 5.239 1.2090 -1.3804 0.0677 29dop C25 3921 0.718 3.546 5.161 -0.6028 -0.0128 0.4566 29dop C24 3922 0.656 3.503 5.290 0.9804 0.0278 0.0761 29dop O4 3923 0.625 3.364 5.287 -0.2834 0.1854 -0.0236 29dop P1 3924 0.596 3.286 5.419 0.6882 -0.3443 0.3884 29dop O2 3925 0.499 3.346 5.515 -0.4717 -0.6031 -0.4375 29dop O3 3926 0.561 3.141 5.389 0.4944 0.0710 -0.0246 29dop O5 3927 0.745 3.298 5.486 0.0169 0.2919 0.2346 29dop C23 3928 0.765 3.350 5.621 0.1514 0.9226 0.2966 29dop C19 3929 0.915 3.383 5.635 0.6617 0.4017 0.9973 29dop N1 3930 0.956 3.420 5.774 -0.3638 -0.7972 -0.4685 29dop C20 3931 0.875 3.540 5.822 -0.6753 0.1527 -0.4990 29dop H36 3932 0.778 3.498 5.846 0.7897 -4.4323 -1.6298 29dop H37 3933 0.875 3.617 5.745 1.3066 2.2783 1.4601 29dop H38 3934 0.923 3.577 5.913 1.8444 0.0087 -1.6842 29dop C21 3935 1.104 3.454 5.777 0.6666 0.2989 0.2704 29dop H39 3936 1.127 3.548 5.728 -2.4598 0.1881 -1.6408 29dop H40 3937 1.161 3.370 5.736 2.2733 1.2733 0.4189 29dop H41 3938 1.140 3.455 5.880 0.6791 -0.5078 0.2823 29dop C22 3939 0.933 3.309 5.877 -0.3510 -0.7999 0.5295 29dop H42 3940 1.009 3.230 5.876 0.9311 0.1755 4.2400 29dop H43 3941 0.835 3.267 5.856 -0.4888 0.1539 -0.8502 29dop H44 3942 0.938 3.358 5.974 0.4770 1.0093 -0.3884 29dop H34 3943 0.982 3.309 5.591 -0.3113 2.4416 -4.7171 29dop H35 3944 0.927 3.469 5.569 1.5350 -0.7257 -0.3738 29dop H45 3945 0.703 3.438 5.641 -0.0678 0.5339 1.3769 29dop H46 3946 0.727 3.271 5.686 -2.1468 0.2534 -1.7238 29dop H47 3947 0.705 3.538 5.381 2.4666 -1.3682 -0.1454 29dop H48 3948 0.556 3.547 5.297 1.8001 1.8469 1.1048 29dop H49 3949 0.719 3.655 5.155 -0.6486 -0.0906 -1.3099 29dop O6 3950 0.640 3.493 5.052 0.2075 -0.3880 0.1345 29dop C27 3951 0.516 3.537 5.024 -0.4365 -0.7426 0.4606 29dop O8 3952 0.472 3.640 5.065 -0.1300 -0.2546 -0.4444 29dop C28 3953 0.439 3.439 4.943 0.1184 0.0107 0.1497 29dop H52 3954 0.350 3.408 4.997 0.7655 -2.2924 -0.0167 29dop H53 3955 0.494 3.347 4.922 -1.7225 -0.6030 -2.4798 29dop C29 3956 0.392 3.502 4.809 0.9550 -0.3405 0.0141 29dop H54 3957 0.480 3.526 4.749 0.0537 0.0287 -1.1868 29dop H55 3958 0.338 3.596 4.828 -1.3211 -1.3008 -1.3750 29dop C30 3959 0.309 3.404 4.721 -0.1122 -0.0848 0.2682 29dop H56 3960 0.220 3.363 4.769 0.0435 1.7632 2.3036 29dop H57 3961 0.374 3.321 4.693 0.9544 0.0371 2.2080 29dop C31 3962 0.259 3.478 4.591 -0.2243 0.5705 -0.2756 29dop H58 3963 0.343 3.522 4.537 -0.2363 -1.3973 -1.9896 29dop H59 3964 0.195 3.562 4.621 0.9173 0.8169 1.6370 29dop C32 3965 0.186 3.394 4.490 0.4349 0.1676 -0.8152 29dop H60 3966 0.085 3.373 4.524 0.1977 1.3496 -0.7613 29dop H61 3967 0.247 3.305 4.473 0.7278 0.2626 -0.2646 29dop C33 3968 0.167 3.470 4.356 0.3267 0.2480 0.2978 29dop H62 3969 0.268 3.488 4.318 1.2549 -2.2825 1.3502 29dop H63 3970 0.118 3.567 4.369 -0.9960 -0.2584 -0.6647 29dop C34 3971 0.096 3.378 4.258 0.6188 -0.2402 -0.6092 29dop H64 3972 0.006 3.330 4.298 0.6500 -0.2879 -0.5989 29dop H65 3973 0.161 3.301 4.217 1.5731 0.7428 -0.9642 29dop C35 3974 0.055 3.473 4.144 -0.2821 0.1301 0.3636 29dop H66 3975 -0.002 3.559 4.177 2.5616 2.7585 -1.0858 29dop C36 3976 0.082 3.463 4.012 0.1494 0.5912 -0.6595 29dop H67 3977 0.048 3.538 3.941 0.4841 0.0666 -1.3890 29dop C37 3978 0.155 3.360 3.944 0.0744 -0.0701 -0.5113 29dop H68 3979 0.178 3.274 4.008 -0.8137 0.1833 0.1793 29dop H69 3980 0.241 3.414 3.905 -0.5471 3.2815 2.2404 29dop C38 3981 0.066 3.302 3.833 -0.4321 0.1801 -0.3533 29dop H70 3982 -0.002 3.383 3.805 0.1922 1.4951 1.6471 29dop H71 3983 0.013 3.214 3.871 1.1694 -0.4190 0.6107 29dop C39 3984 0.154 3.253 3.716 0.3132 -0.4356 -0.2514 29dop H72 3985 0.238 3.196 3.757 0.7443 -0.6903 -1.4400 29dop H73 3986 0.190 3.343 3.665 0.4281 0.9375 2.1042 29dop C40 3987 0.080 3.155 3.625 0.3521 -0.4776 0.1941 29dop H74 3988 -0.008 3.203 3.581 0.8654 -0.5414 -0.9311 29dop H75 3989 0.042 3.074 3.688 -0.3864 -0.6868 -0.4963 29dop C41 3990 0.174 3.084 3.528 0.0457 -0.5690 0.6056 29dop H76 3991 0.120 3.009 3.470 0.3096 -0.1204 -0.2389 29dop H77 3992 0.255 3.031 3.579 0.0555 -2.0889 -0.8789 29dop C42 3993 0.230 3.189 3.425 -0.0446 0.4550 -0.1895 29dop H78 3994 0.262 3.277 3.482 1.0989 -0.6876 0.9980 29dop H79 3995 0.149 3.227 3.362 -1.1521 0.3910 1.1598 29dop C43 3996 0.347 3.143 3.336 0.2338 0.1609 0.0877 29dop H80 3997 0.322 3.049 3.285 1.1498 -0.6177 1.0366 29dop H81 3998 0.430 3.120 3.403 1.4973 0.0422 -1.4621 29dop C44 3999 0.384 3.256 3.240 0.2251 0.1324 0.0234 29dop H82 4000 0.471 3.218 3.186 0.5719 0.4463 0.3572 29dop H83 4001 0.415 3.343 3.299 0.0635 -0.1788 0.5763 29dop H84 4002 0.305 3.285 3.170 -0.7361 0.3574 1.1653 30dop C18 4003 2.137 2.850 4.135 0.4357 1.0529 0.9789 30dop H31 4004 2.183 2.753 4.112 2.4543 1.8340 1.5194 30dop H32 4005 2.211 2.922 4.098 0.6907 -0.3501 -1.4949 30dop H33 4006 2.041 2.861 4.085 1.7028 1.4901 -1.5154 30dop C17 4007 2.115 2.861 4.285 0.5516 -0.1358 0.3166 30dop H29 4008 2.071 2.957 4.312 -0.6782 -0.9699 1.3783 30dop H30 4009 2.035 2.789 4.301 -0.1966 0.3800 -0.8955 30dop C16 4010 2.243 2.822 4.365 -0.2577 -1.2612 -0.3848 30dop H27 4011 2.288 2.729 4.329 0.4693 -0.7241 -0.9131 30dop H28 4012 2.316 2.899 4.338 -2.3575 0.7046 -0.7882 30dop C15 4013 2.222 2.825 4.517 -0.4082 -0.0798 0.1409 30dop H25 4014 2.159 2.906 4.553 -1.3359 -1.0710 0.7999 30dop H26 4015 2.178 2.729 4.544 0.2583 -0.0112 1.5590 30dop C14 4016 2.356 2.823 4.599 -0.6788 -0.1328 -0.2120 30dop H23 4017 2.407 2.727 4.598 -1.0369 -0.3599 1.2386 30dop H24 4018 2.426 2.891 4.550 -0.0759 -1.3901 -1.1368 30dop C13 4019 2.331 2.844 4.752 0.2240 1.0064 0.7572 30dop H21 4020 2.300 2.947 4.774 0.4295 1.0186 0.9909 30dop H22 4021 2.262 2.765 4.782 0.5708 -0.8067 -2.7425 30dop C12 4022 2.465 2.839 4.836 0.0569 -0.1677 0.2975 30dop H19 4023 2.522 2.747 4.820 1.0444 0.5592 -0.4935 30dop H20 4024 2.525 2.923 4.802 1.1169 -0.1771 2.0263 30dop C11 4025 2.441 2.863 4.982 0.4021 -0.4591 -0.1786 30dop H17 4026 2.539 2.869 5.029 -0.0716 1.6550 0.6680 30dop H18 4027 2.390 2.960 4.993 2.2163 0.4330 0.7377 30dop C10 4028 2.363 2.744 5.036 0.0854 0.0488 0.2081 30dop H16 4029 2.419 2.651 5.045 -0.4073 -0.1637 1.1482 30dop C9 4030 2.234 2.750 5.069 0.1911 -0.1391 0.5980 30dop H15 4031 2.206 2.657 5.118 0.1539 -1.4162 -1.6906 30dop C8 4032 2.135 2.861 5.061 0.8049 0.0180 -0.1452 30dop H13 4033 2.110 2.893 5.163 -1.6489 2.3073 -1.3378 30dop H14 4034 2.175 2.951 5.013 0.5424 0.3283 0.2038 30dop C7 4035 2.013 2.814 4.987 0.9078 -0.1521 -0.0727 30dop H11 4036 2.043 2.787 4.886 0.7665 -2.1918 0.3791 30dop H12 4037 1.969 2.728 5.040 0.2026 2.1014 3.3312 30dop C6 4038 1.904 2.927 4.988 -0.2258 -0.0987 -1.3020 30dop H9 4039 1.858 2.941 5.086 -0.8921 -0.6615 -1.5230 30dop H10 4040 1.945 3.025 4.962 -0.7163 0.6388 0.5691 30dop C5 4041 1.795 2.885 4.892 0.0182 0.9494 0.4213 30dop H7 4042 1.837 2.893 4.792 2.0512 -1.7432 0.9143 30dop H8 4043 1.774 2.778 4.900 -0.2559 1.0816 1.9114 30dop C4 4044 1.656 2.961 4.897 -0.3996 0.3347 -0.3984 30dop H5 4045 1.613 2.946 4.997 1.3059 2.2494 0.7095 30dop H6 4046 1.666 3.069 4.889 -3.5779 0.7336 -0.2301 30dop C3 4047 1.546 2.926 4.794 -0.5652 0.2722 0.0949 30dop H3 4048 1.581 2.930 4.690 -0.0582 -0.4574 0.2303 30dop H4 4049 1.522 2.820 4.794 0.5705 0.0076 0.3097 30dop C2 4050 1.419 3.011 4.824 0.5091 0.6387 -0.2453 30dop H1 4051 1.444 3.117 4.833 -0.4910 1.2345 -3.2833 30dop H2 4052 1.344 3.001 4.745 -0.2125 -1.4598 0.6306 30dop C1 4053 1.353 2.956 4.953 -0.4014 -0.8174 0.1211 30dop O1 4054 1.381 2.849 5.006 0.2264 0.0993 0.0887 30dop O7 4055 1.260 3.043 4.992 0.0654 -0.1312 -0.0811 30dop C26 4056 1.193 3.015 5.117 -0.3921 0.6983 -0.2356 30dop H50 4057 1.114 2.940 5.112 1.1841 -1.0202 -0.6225 30dop H51 4058 1.267 2.993 5.195 -0.2835 1.7760 -0.0200 30dop C25 4059 1.128 3.152 5.157 -0.3724 0.5374 0.1297 30dop C24 4060 1.100 3.164 5.308 0.7436 0.6806 -0.1106 30dop O4 4061 1.072 3.307 5.327 -0.0396 -0.3953 0.0179 30dop P1 4062 1.196 3.400 5.375 -0.7210 0.2724 -0.1206 30dop O2 4063 1.268 3.364 5.499 0.1898 -0.1763 -0.2425 30dop O3 4064 1.313 3.407 5.287 0.7631 0.6812 0.3467 30dop O5 4065 1.133 3.543 5.375 -0.0951 0.1957 1.2510 30dop C23 4066 1.190 3.643 5.279 0.1158 -0.2576 0.1113 30dop C19 4067 1.140 3.776 5.328 0.0446 -0.5085 0.5434 30dop N1 4068 1.207 3.842 5.448 0.7434 0.0179 -0.9506 30dop C20 4069 1.124 3.964 5.483 0.4156 -0.6140 -0.1044 30dop H36 4070 1.105 4.014 5.387 0.1187 -0.5274 -0.0017 30dop H37 4071 1.192 4.023 5.544 1.4581 -1.9846 0.1154 30dop H38 4072 1.031 3.948 5.537 -0.7924 -1.1016 -2.2008 30dop C21 4073 1.341 3.898 5.407 -0.1840 -0.7576 -0.1550 30dop H39 4074 1.325 3.977 5.334 0.2031 -0.2762 0.2701 30dop H40 4075 1.392 3.811 5.365 -0.2192 -0.8593 0.0119 30dop H41 4076 1.399 3.930 5.494 1.5718 -2.8077 -0.5000 30dop C22 4077 1.223 3.744 5.565 -0.8017 0.1501 0.5367 30dop H42 4078 1.289 3.790 5.639 -2.1534 1.4133 1.0171 30dop H43 4079 1.274 3.653 5.532 0.4108 0.4553 1.5175 30dop H44 4080 1.122 3.715 5.594 0.2124 -1.3981 2.8837 30dop H34 4081 1.162 3.848 5.249 -0.7405 -0.7013 0.1309 30dop H35 4082 1.034 3.765 5.351 -0.4123 0.1628 -1.0760 30dop H45 4083 1.299 3.648 5.275 0.0293 1.5036 -0.7789 30dop H46 4084 1.163 3.618 5.177 0.6549 -3.2741 0.6218 30dop H47 4085 1.018 3.095 5.326 0.3066 1.0614 -0.6077 30dop H48 4086 1.189 3.124 5.358 0.1681 -0.2229 0.2015 30dop H49 4087 1.205 3.223 5.125 1.4669 -2.1597 -1.8499 30dop O6 4088 0.996 3.171 5.090 0.7894 0.7743 -0.1810 30dop C27 4089 0.991 3.203 4.963 -0.5512 -0.4542 0.3443 30dop O8 4090 1.087 3.255 4.900 -0.0611 0.4925 -0.0954 30dop C28 4091 0.864 3.177 4.890 -0.3638 0.1961 -0.4585 30dop H52 4092 0.783 3.172 4.964 1.0160 -1.8431 1.0021 30dop H53 4093 0.868 3.069 4.875 2.9578 0.0263 0.8574 30dop C29 4094 0.837 3.265 4.762 0.2037 0.1347 -0.1397 30dop H54 4095 0.923 3.239 4.700 -0.1926 -0.9428 -0.2623 30dop H55 4096 0.836 3.368 4.797 -0.5367 -0.6355 2.3077 30dop C30 4097 0.714 3.221 4.682 -0.6242 0.0402 0.4113 30dop H56 4098 0.622 3.210 4.741 -1.1115 0.5163 -0.2327 30dop H57 4099 0.743 3.120 4.652 3.3471 0.3939 2.3742 30dop C31 4100 0.692 3.308 4.556 -0.6369 -0.3386 -0.6502 30dop H58 4101 0.791 3.313 4.509 0.6435 0.6241 1.9519 30dop H59 4102 0.667 3.414 4.571 -0.1909 -0.3231 0.0331 30dop C32 4103 0.591 3.243 4.455 -0.3531 -0.0911 -0.2394 30dop H60 4104 0.498 3.235 4.513 1.2428 0.7265 2.6097 30dop H61 4105 0.633 3.145 4.430 -2.9731 -1.8181 1.4470 30dop C33 4106 0.561 3.335 4.331 -0.0530 -0.5082 0.1588 30dop H62 4107 0.656 3.368 4.289 -0.1332 0.6238 0.8423 30dop H63 4108 0.513 3.428 4.363 -0.1865 -0.1541 -1.0102 30dop C34 4109 0.484 3.255 4.224 0.1421 -0.8374 -0.5968 30dop H64 4110 0.393 3.214 4.268 1.1517 -2.1235 0.3679 30dop H65 4111 0.548 3.171 4.195 0.7444 -0.8972 0.8407 30dop C35 4112 0.454 3.341 4.106 -0.4010 -0.7569 0.3185 30dop H66 4113 0.358 3.392 4.107 0.3813 0.7861 2.0452 30dop C36 4114 0.531 3.357 3.996 0.9960 -0.4194 0.2531 30dop H67 4115 0.491 3.414 3.913 -1.8011 -2.1996 0.2673 30dop C37 4116 0.659 3.287 3.974 0.5309 -0.0483 0.9840 30dop H68 4117 0.702 3.260 4.070 0.6589 0.3725 1.0474 30dop H69 4118 0.738 3.351 3.935 -1.3016 1.8191 0.1338 30dop C38 4119 0.646 3.169 3.876 -0.1765 0.2868 -0.2526 30dop H70 4120 0.554 3.111 3.887 -0.1638 -0.0173 -1.6528 30dop H71 4121 0.734 3.104 3.886 1.4709 2.6139 1.7854 30dop C39 4122 0.647 3.214 3.728 -0.3010 -0.3387 0.1880 30dop H72 4123 0.570 3.287 3.705 1.1398 0.8336 -1.1165 30dop H73 4124 0.620 3.122 3.676 -1.0268 0.7317 -1.4083 30dop C40 4125 0.786 3.272 3.680 -0.1206 -0.0193 0.8134 30dop H74 4126 0.864 3.201 3.710 1.4806 2.3994 2.7274 30dop H75 4127 0.818 3.362 3.733 -0.8769 -0.4010 1.9615 30dop C41 4128 0.801 3.287 3.529 -0.3341 0.6154 -0.2123 30dop H76 4129 0.905 3.309 3.507 -0.2941 1.4311 0.7076 30dop H77 4130 0.748 3.380 3.505 -1.4641 0.5028 1.5863 30dop C42 4131 0.762 3.163 3.445 -0.5018 -0.0362 0.4103 30dop H78 4132 0.653 3.154 3.437 -0.6169 1.1801 0.5249 30dop H79 4133 0.803 3.073 3.490 -0.4318 -0.2149 -0.0070 30dop C43 4134 0.805 3.171 3.291 -0.2915 -0.2420 0.2000 30dop H80 4135 0.912 3.183 3.274 -0.3062 -0.1969 0.1453 30dop H81 4136 0.745 3.252 3.247 -1.0547 -0.5209 0.7095 30dop C44 4137 0.761 3.042 3.209 -0.7864 -0.0330 0.4375 30dop H82 4138 0.659 3.005 3.201 -0.3073 -0.8861 -3.2042 30dop H83 4139 0.819 2.954 3.239 -0.0442 0.5256 0.6777 30dop H84 4140 0.782 3.067 3.105 0.9003 0.2531 0.8142 31dop C18 4141 3.446 4.385 3.952 -0.1950 -0.4892 -0.3487 31dop H31 4142 3.340 4.369 3.930 -0.1864 -1.0397 -0.0021 31dop H32 4143 3.483 4.471 3.895 1.0285 -0.8903 -0.1935 31dop H33 4144 3.454 4.412 4.058 -2.4621 0.1965 -0.2863 31dop C17 4145 3.518 4.257 3.908 -0.1034 0.4511 -0.4777 31dop H29 4146 3.495 4.258 3.801 1.4267 2.9030 -0.8715 31dop H30 4147 3.626 4.263 3.925 0.3906 -4.5609 -0.1681 31dop C16 4148 3.463 4.127 3.972 0.6074 0.2995 -0.1017 31dop H27 4149 3.523 4.038 3.954 1.2212 0.5774 0.5453 31dop H28 4150 3.462 4.148 4.080 -0.3574 1.4029 -0.2995 31dop C15 4151 3.318 4.094 3.927 0.6057 0.0319 0.4556 31dop H25 4152 3.250 4.168 3.971 0.5014 1.3204 -1.7178 31dop H26 4153 3.312 4.104 3.819 -2.2694 -1.7450 0.3539 31dop C14 4154 3.261 3.949 3.963 0.6170 -0.1613 0.0033 31dop H23 4155 3.332 3.872 3.933 2.0307 0.1081 2.4086 31dop H24 4156 3.257 3.946 4.072 0.4476 -2.1812 -0.0291 31dop C13 4157 3.119 3.929 3.909 0.7430 -0.1855 -0.1645 31dop H21 4158 3.042 3.992 3.955 -0.5114 -1.2134 -0.7970 31dop H22 4159 3.122 3.953 3.803 0.2525 -3.5214 -1.0304 31dop C12 4160 3.073 3.778 3.923 0.0163 -0.5524 0.5050 31dop H19 4161 2.991 3.765 3.852 -0.3997 -0.1498 0.8973 31dop H20 4162 3.148 3.700 3.913 -0.3622 -1.2027 2.3127 31dop C11 4163 3.021 3.755 4.068 -0.2812 -1.0058 0.3004 31dop H17 4164 3.050 3.653 4.095 -0.4106 -0.2649 3.6964 31dop H18 4165 3.070 3.820 4.142 0.6559 -2.4934 1.0324 31dop C10 4166 2.868 3.760 4.074 0.0902 0.3654 -0.3090 31dop H16 4167 2.809 3.686 4.020 0.7143 -1.0023 0.8287 31dop C9 4168 2.788 3.848 4.146 -0.4281 0.7716 0.3726 31dop H15 4169 2.684 3.820 4.163 0.1782 -1.1610 1.1463 31dop C8 4170 2.851 3.957 4.218 -0.0626 -0.4200 -0.5927 31dop H13 4171 2.945 3.988 4.171 -0.4982 0.9142 -0.6266 31dop H14 4172 2.789 4.047 4.218 -0.4368 -0.6590 0.6120 31dop C7 4173 2.872 3.920 4.364 0.0262 -0.4029 0.0246 31dop H11 4174 2.779 3.877 4.403 1.0493 -2.4134 0.3796 31dop H12 4175 2.945 3.839 4.376 0.1599 -0.1324 1.0827 31dop C6 4176 2.926 4.031 4.451 1.0512 -0.0486 -0.2735 31dop H9 4177 3.027 4.060 4.423 0.5620 -1.2898 -3.9225 31dop H10 4178 2.870 4.125 4.437 1.1110 0.0470 0.1192 31dop C5 4179 2.920 3.993 4.599 0.1985 0.6936 0.4258 31dop H7 4180 2.815 3.966 4.614 0.3098 0.0149 0.0396 31dop H8 4181 2.971 3.900 4.624 1.1483 0.8845 -0.7205 31dop C4 4182 2.973 4.111 4.686 0.1218 0.0145 -0.0196 31dop H5 4183 3.080 4.120 4.668 0.2375 2.0800 1.3211 31dop H6 4184 2.932 4.210 4.663 2.1927 1.1272 0.7768 31dop C3 4185 2.949 4.078 4.828 -0.4827 0.3304 -0.6876 31dop H3 4186 2.840 4.075 4.834 -0.4692 -3.4707 0.2856 31dop H4 4187 2.985 3.979 4.857 -0.0594 1.3701 2.8749 31dop C2 4188 3.012 4.192 4.921 -0.1414 -0.3562 -0.6711 31dop H1 4189 3.118 4.204 4.898 -0.0973 2.6731 0.6883 31dop H2 4190 2.973 4.290 4.893 -1.1865 -0.5162 0.1628 31dop C1 4191 2.982 4.157 5.067 0.6039 0.0486 0.1762 31dop O1 4192 2.930 4.233 5.146 -0.5378 0.0079 -0.1879 31dop O7 4193 3.034 4.036 5.089 0.5150 -0.4926 -0.0105 31dop C26 4194 3.022 3.965 5.212 -0.5087 0.4456 0.1285 31dop H50 4195 3.048 3.860 5.196 -1.9495 0.2928 -1.4899 31dop H51 4196 3.078 4.017 5.290 0.1554 0.7722 -0.5496 31dop C25 4197 2.874 3.955 5.263 0.0296 -0.0777 -0.1822 31dop C24 4198 2.856 3.845 5.370 0.7292 0.7825 0.2260 31dop O4 4199 2.748 3.892 5.446 0.1162 -0.3980 -0.1011 31dop P1 4200 2.721 3.811 5.574 0.0056 -0.2700 0.6068 31dop O2 4201 2.573 3.823 5.589 -0.4560 -1.2652 -0.0005 31dop O3 4202 2.746 3.669 5.557 -0.2129 -0.1727 0.2749 31dop O5 4203 2.812 3.875 5.682 0.4090 -0.0924 -0.1309 31dop C23 4204 2.791 4.018 5.715 0.5077 0.0608 0.4554 31dop C19 4205 2.835 4.041 5.862 -0.3525 -0.2227 0.0098 31dop N1 4206 2.891 4.182 5.878 -0.4958 0.4053 0.4957 31dop C20 4207 2.835 4.283 5.780 -0.1736 0.1349 0.7138 31dop H36 4208 2.727 4.268 5.784 -0.1502 -0.1669 0.2499 31dop H37 4209 2.880 4.277 5.681 -0.5994 -1.6687 0.5963 31dop H38 4210 2.862 4.382 5.816 0.2639 0.7033 -1.0593 31dop C21 4211 3.045 4.176 5.878 0.4168 0.1738 0.0823 31dop H39 4212 3.076 4.148 5.777 2.1942 0.5033 0.5050 31dop H40 4213 3.079 4.095 5.942 0.8931 1.2090 1.1654 31dop H41 4214 3.088 4.275 5.895 3.5139 -1.3521 1.9939 31dop C22 4215 2.863 4.232 6.006 -1.2424 0.7720 0.6933 31dop H42 4216 2.754 4.237 6.007 -1.4615 -1.7416 3.5939 31dop H43 4217 2.916 4.327 6.013 -2.4463 1.4548 0.6993 31dop H44 4218 2.895 4.165 6.086 0.3471 0.3297 -0.2532 31dop H34 4219 2.745 4.034 5.924 -0.0572 -1.9748 0.2997 31dop H35 4220 2.912 3.975 5.901 2.1718 2.4152 -0.1814 31dop H45 4221 2.849 4.068 5.637 -0.7141 1.0993 0.1731 31dop H46 4222 2.685 4.042 5.703 0.5131 -0.7427 -1.5154 31dop H47 4223 2.839 3.742 5.336 0.1774 0.8315 0.3371 31dop H48 4224 2.947 3.839 5.429 1.0412 -1.2343 -0.3924 31dop H49 4225 2.837 4.049 5.303 -1.5769 -0.4475 -0.7246 31dop O6 4226 2.784 3.925 5.155 -0.3039 0.1072 -0.7050 31dop C27 4227 2.783 3.807 5.092 0.2661 0.4144 0.3281 31dop O8 4228 2.858 3.712 5.124 -0.4145 0.0582 -0.1323 31dop C28 4229 2.695 3.804 4.966 0.1006 -0.5399 -0.1099 31dop H52 4230 2.709 3.896 4.909 2.0344 0.1369 1.3304 31dop H53 4231 2.590 3.795 4.996 0.1842 1.4161 0.9570 31dop C29 4232 2.730 3.684 4.873 0.2905 -0.3242 0.2859 31dop H54 4233 2.713 3.590 4.927 -2.1142 -0.1955 -0.1400 31dop H55 4234 2.836 3.680 4.848 0.1150 -4.7899 -0.6080 31dop C30 4235 2.642 3.684 4.743 -0.8948 0.0172 0.5419 31dop H56 4236 2.667 3.771 4.682 -0.8829 0.4207 1.1125 31dop H57 4237 2.537 3.693 4.773 -0.5451 1.6674 1.4055 31dop C31 4238 2.678 3.562 4.650 -0.8652 0.0982 0.0217 31dop H58 4239 2.653 3.469 4.700 -2.3549 1.0635 1.1866 31dop H59 4240 2.785 3.567 4.629 -1.4911 2.1799 -3.4482 31dop C32 4241 2.590 3.560 4.528 0.0188 -0.7881 0.0112 31dop H60 4242 2.606 3.656 4.478 1.1998 -0.3136 1.2631 31dop H61 4243 2.482 3.549 4.543 0.0827 -0.3802 0.8199 31dop C33 4244 2.653 3.446 4.436 -0.3685 0.3455 -0.4845 31dop H62 4245 2.655 3.351 4.489 -1.1270 0.4921 -0.1800 31dop H63 4246 2.757 3.475 4.416 0.0235 0.9784 2.1148 31dop C34 4247 2.585 3.430 4.303 0.2626 0.0662 0.6528 31dop H64 4248 2.580 3.528 4.256 1.1601 0.6028 1.6356 31dop H65 4249 2.480 3.403 4.316 0.1993 0.3682 0.7515 31dop C35 4250 2.658 3.330 4.224 1.3278 0.3009 0.0184 31dop H66 4251 2.759 3.353 4.191 0.8942 -0.5003 -2.0106 31dop C36 4252 2.596 3.213 4.191 -0.3629 -0.2048 -0.5286 31dop H67 4253 2.660 3.146 4.134 1.9381 1.5563 -0.1621 31dop C37 4254 2.466 3.150 4.244 -0.3973 -0.3831 -0.5291 31dop H68 4255 2.444 3.171 4.349 -0.6421 -1.0883 -0.4344 31dop H69 4256 2.491 3.044 4.238 -2.1274 -0.7397 -1.9903 31dop C38 4257 2.341 3.161 4.155 0.2619 1.3376 -0.6359 31dop H70 4258 2.270 3.098 4.209 -2.0722 3.4752 -1.0645 31dop H71 4259 2.359 3.126 4.053 -0.6508 1.0461 -0.7038 31dop C39 4260 2.274 3.306 4.155 0.1491 0.8042 0.1397 31dop H72 4261 2.333 3.378 4.099 -0.7272 0.5822 -1.1249 31dop H73 4262 2.266 3.351 4.254 2.4128 0.4044 0.5491 31dop C40 4263 2.132 3.305 4.085 0.5475 -0.4261 -0.1681 31dop H74 4264 2.086 3.401 4.062 0.2595 -0.3185 0.8087 31dop H75 4265 2.065 3.262 4.159 -2.8490 1.8032 -1.7281 31dop C41 4266 2.122 3.218 3.957 -0.1576 -0.0013 -0.2693 31dop H76 4267 2.119 3.111 3.979 -0.9663 0.1801 0.6208 31dop H77 4268 2.206 3.245 3.893 -0.0194 1.3705 0.4454 31dop C42 4269 1.997 3.251 3.874 0.4814 0.3148 0.4268 31dop H78 4270 1.986 3.359 3.858 1.0737 0.4430 0.8543 31dop H79 4271 1.909 3.206 3.920 -0.2014 0.5691 -0.6034 31dop C43 4272 2.011 3.199 3.731 0.2679 -0.2623 -0.2562 31dop H80 4273 2.040 3.094 3.729 -0.2685 -0.4354 0.4854 31dop H81 4274 2.082 3.261 3.676 1.7031 -1.1647 0.5139 31dop C44 4275 1.873 3.189 3.660 -1.3304 -0.1807 0.0924 31dop H82 4276 1.802 3.139 3.727 0.8981 -0.3139 2.5159 31dop H83 4277 1.887 3.132 3.568 2.3436 0.3462 0.1653 31dop H84 4278 1.830 3.285 3.633 -1.1092 -0.3433 -0.8556 32dop C18 4279 2.992 4.698 3.758 -0.0715 -0.2351 -0.0647 32dop H31 4280 2.927 4.656 3.681 -0.1065 0.9475 -0.7073 32dop H32 4281 3.095 4.677 3.728 -0.1105 1.2867 -1.4108 32dop H33 4282 2.991 4.806 3.777 3.7882 0.0463 -0.5745 32dop C17 4283 2.965 4.628 3.892 0.4030 -0.1204 -0.3674 32dop H29 4284 2.888 4.684 3.946 1.4645 0.9608 0.0551 32dop H30 4285 2.924 4.528 3.873 -0.1652 0.0527 -0.0731 32dop C16 4286 3.092 4.631 3.971 0.1606 -0.4148 0.5175 32dop H27 4287 3.167 4.574 3.915 -0.6828 -1.1525 0.1310 32dop H28 4288 3.130 4.733 3.962 -2.2138 0.4201 -1.0625 32dop C15 4289 3.087 4.576 4.118 0.4270 -0.5457 -0.0453 32dop H25 4290 3.011 4.632 4.172 1.1247 0.2644 0.1121 32dop H26 4291 3.051 4.473 4.109 1.0688 -0.8097 0.4232 32dop C14 4292 3.222 4.576 4.196 -0.9406 -0.0451 0.2348 32dop H23 4293 3.287 4.506 4.143 0.9274 1.8220 -0.0813 32dop H24 4294 3.269 4.674 4.183 -1.7909 0.3691 0.2654 32dop C13 4295 3.214 4.551 4.339 -0.0904 -0.8464 -0.9501 32dop H21 4296 3.150 4.624 4.390 0.9602 1.6656 -3.0220 32dop H22 4297 3.165 4.454 4.355 -0.8188 -0.0577 2.5454 32dop C12 4298 3.355 4.547 4.399 -0.0744 0.7570 0.1593 32dop H19 4299 3.381 4.445 4.370 -0.7700 0.2701 1.1973 32dop H20 4300 3.417 4.622 4.351 1.7724 -0.0031 1.2739 32dop C11 4301 3.364 4.581 4.553 -0.1601 0.1588 0.5751 32dop H17 4302 3.470 4.582 4.581 0.4703 1.0023 -1.6611 32dop H18 4303 3.328 4.683 4.558 -0.4586 0.3376 -2.8892 32dop C10 4304 3.269 4.495 4.636 0.3719 -0.1273 0.3655 32dop H16 4305 3.232 4.411 4.577 0.5397 -0.8602 1.2739 32dop C9 4306 3.230 4.514 4.762 0.2829 0.2604 1.0300 32dop H15 4307 3.159 4.447 4.810 -2.1260 1.6570 -0.3519 32dop C8 4308 3.277 4.630 4.846 0.2794 -0.0322 0.6216 32dop H13 4309 3.280 4.722 4.788 -0.8868 0.7451 1.7538 32dop H14 4310 3.201 4.644 4.923 0.3111 -0.2155 0.6874 32dop C7 4311 3.391 4.602 4.937 0.1594 0.3271 0.2041 32dop H11 4312 3.400 4.683 5.009 -1.2078 0.1662 0.5922 32dop H12 4313 3.381 4.508 4.992 1.3126 0.1657 0.1581 32dop C6 4314 3.522 4.594 4.858 -0.3037 0.3829 0.1469 32dop H9 4315 3.547 4.501 4.805 -0.1502 0.8535 -0.6297 32dop H10 4316 3.522 4.680 4.790 -3.2563 0.7703 0.5100 32dop C5 4317 3.639 4.617 4.956 0.2592 0.4218 -0.1781 32dop H7 4318 3.606 4.700 5.019 0.5256 0.2496 0.1907 32dop H8 4319 3.640 4.533 5.026 0.0354 1.4870 1.1663 32dop C4 4320 3.778 4.632 4.894 -0.4225 -0.3142 -0.5202 32dop H5 4321 3.844 4.567 4.952 0.1117 0.8171 0.1719 32dop H6 4322 3.766 4.595 4.792 0.4910 0.0203 -0.7544 32dop C3 4323 3.828 4.775 4.888 0.0067 -0.3245 -0.2623 32dop H3 4324 3.920 4.793 4.833 0.1752 2.9569 0.8552 32dop H4 4325 3.747 4.832 4.841 -0.6303 -0.0796 1.0865 32dop C2 4326 3.849 4.835 5.029 -0.1634 0.3436 -0.5507 32dop H1 4327 3.880 4.939 5.027 -0.2905 0.4900 1.8930 32dop H2 4328 3.759 4.827 5.091 1.0055 -1.9925 0.9990 32dop C1 4329 3.956 4.762 5.105 0.2263 -0.3908 -0.2370 32dop O1 4330 3.936 4.655 5.163 0.0857 -0.2518 0.3629 32dop O7 4331 4.079 4.825 5.117 -0.0010 -0.5400 0.1311 32dop C26 4332 4.183 4.768 5.187 -0.4170 0.8724 0.1092 32dop H50 4333 4.161 4.778 5.294 1.1735 -0.2298 0.5805 32dop H51 4334 4.211 4.664 5.171 -2.7251 -0.0577 1.7238 32dop C25 4335 4.319 4.846 5.154 0.3157 -0.2255 -0.6187 32dop C24 4336 4.308 4.998 5.192 -0.8528 -0.0532 -0.6475 32dop O4 4337 4.440 5.051 5.195 0.2670 0.2098 0.2871 32dop P1 4338 4.483 5.174 5.283 0.1767 0.1097 0.2339 32dop O2 4339 4.592 5.252 5.220 0.0825 0.1595 0.1452 32dop O3 4340 4.371 5.271 5.284 0.0806 0.2553 -0.2022 32dop O5 4341 4.521 5.105 5.423 -0.7319 0.3421 0.2115 32dop C23 4342 4.654 5.050 5.431 0.1814 -0.4821 -0.2325 32dop C19 4343 4.678 5.010 5.578 -0.1130 0.4413 0.1614 32dop N1 4344 4.812 4.966 5.609 -0.3378 0.5629 0.2601 32dop C20 4345 4.894 4.908 5.498 0.0749 0.2909 -0.6468 32dop H36 4346 4.992 4.895 5.545 -1.0631 -0.4025 1.6632 32dop H37 4347 4.907 4.992 5.429 -1.2448 1.2956 0.2751 32dop H38 4348 4.848 4.827 5.442 -2.3844 1.1737 -0.0384 32dop C21 4349 4.808 4.853 5.708 0.3831 0.1042 1.0414 32dop H39 4350 4.905 4.811 5.733 0.9160 -0.7710 -2.1579 32dop H40 4351 4.761 4.769 5.656 -0.6406 1.8034 -0.9131 32dop H41 4352 4.750 4.876 5.798 -2.4779 2.0893 -1.1263 32dop C22 4353 4.883 5.078 5.672 0.5131 -0.6170 -0.5612 32dop H42 4354 4.828 5.115 5.759 -0.1001 1.2355 -1.6723 32dop H43 4355 4.896 5.154 5.594 1.3990 -0.7558 -0.5658 32dop H44 4356 4.982 5.044 5.703 0.2315 -0.0026 1.1466 32dop H34 4357 4.660 5.088 5.652 -0.4084 0.9613 -0.4466 32dop H35 4358 4.614 4.925 5.602 0.7517 -0.7651 -1.5249 32dop H45 4359 4.665 4.975 5.352 -2.3448 0.9410 -2.1119 32dop H46 4360 4.725 5.131 5.414 -1.8034 1.1709 -1.1215 32dop H47 4361 4.242 5.052 5.123 -0.6340 1.3390 0.1848 32dop H48 4362 4.271 5.000 5.295 -0.1159 -2.3038 -0.2861 32dop H49 4363 4.397 4.784 5.198 -0.0446 -1.2190 -1.3330 32dop O6 4364 4.340 4.839 5.018 0.3369 -0.0408 0.1252 32dop C27 4365 4.362 4.726 4.948 -0.3302 -0.1872 0.1509 32dop O8 4366 4.374 4.617 4.998 0.7033 -0.1721 -0.7699 32dop C28 4367 4.367 4.748 4.797 0.3331 -0.1228 -0.1819 32dop H52 4368 4.444 4.683 4.754 1.0703 0.9768 -0.5491 32dop H53 4369 4.402 4.848 4.773 0.9015 -0.5078 -1.0164 32dop C29 4370 4.234 4.719 4.732 -0.5329 -0.2775 -0.1709 32dop H54 4371 4.244 4.756 4.629 -1.3571 0.8054 0.1206 32dop H55 4372 4.159 4.774 4.788 0.1590 1.7672 -1.1501 32dop C30 4373 4.214 4.565 4.733 0.5002 -0.2191 0.0648 32dop H56 4374 4.177 4.540 4.832 -3.9308 1.1587 -0.9847 32dop H57 4375 4.307 4.520 4.700 0.5045 -0.2818 0.1657 32dop C31 4376 4.099 4.519 4.633 0.8554 -0.1178 0.9999 32dop H58 4377 4.119 4.575 4.541 0.1254 0.6299 1.2794 32dop H59 4378 4.004 4.548 4.678 -0.7317 -0.9282 -1.5883 32dop C32 4379 4.099 4.365 4.605 -0.8454 -0.2301 0.1590 32dop H60 4380 4.193 4.338 4.557 -1.8699 -1.4129 -1.3039 32dop H61 4381 4.006 4.341 4.553 -1.0252 -2.2647 1.2941 32dop C33 4382 4.080 4.288 4.739 -0.1445 -0.0260 -0.6063 32dop H62 4383 3.984 4.313 4.784 -0.1270 1.8549 -1.5318 32dop H63 4384 4.166 4.304 4.805 -1.0438 -0.5209 0.7226 32dop C34 4385 4.073 4.132 4.721 0.3037 -0.1593 0.0134 32dop H64 4386 4.155 4.096 4.659 0.1531 0.1817 -0.3915 32dop H65 4387 3.976 4.111 4.674 -0.3477 0.6285 0.9663 32dop C35 4388 4.090 4.063 4.855 0.2995 -0.3133 0.2680 32dop H66 4389 4.186 4.085 4.901 -0.3583 2.0082 0.6349 32dop C36 4390 3.995 4.013 4.938 -0.1247 0.5612 -0.3197 32dop H67 4391 4.029 3.991 5.039 -1.1387 -0.2534 -0.1407 32dop C37 4392 3.852 3.971 4.903 -0.8138 -0.2458 0.5581 32dop H68 4393 3.816 3.894 4.971 -2.6284 -0.8641 -1.0176 32dop H69 4394 3.851 3.922 4.806 -1.0645 0.0650 0.4041 32dop C38 4395 3.754 4.086 4.917 -0.0514 -0.7033 -0.1905 32dop H70 4396 3.778 4.160 4.841 -2.0945 -0.8829 -1.0972 32dop H71 4397 3.749 4.137 5.013 -0.4122 -1.2825 0.1040 32dop C39 4398 3.610 4.030 4.881 -1.0058 -0.1929 -0.1316 32dop H72 4399 3.567 3.972 4.963 0.3512 0.2269 0.9298 32dop H73 4400 3.611 3.970 4.790 -2.4958 1.5061 -1.3409 32dop C40 4401 3.520 4.151 4.847 -0.4691 -0.3374 0.9573 32dop H74 4402 3.429 4.109 4.803 -1.0916 -0.4218 2.2595 32dop H75 4403 3.573 4.207 4.770 0.7917 -1.2221 1.1437 32dop C41 4404 3.490 4.242 4.971 0.3178 -0.3500 0.5662 32dop H76 4405 3.408 4.305 4.936 0.4101 -1.0157 -0.9296 32dop H77 4406 3.579 4.305 4.975 2.5504 -3.2222 -0.5379 32dop C42 4407 3.456 4.169 5.100 0.2154 1.0660 0.7489 32dop H78 4408 3.546 4.120 5.137 -0.1447 0.4196 0.7832 32dop H79 4409 3.372 4.101 5.087 2.1849 -0.9975 -2.5444 32dop C43 4410 3.412 4.274 5.210 0.6419 0.0749 0.1347 32dop H80 4411 3.473 4.362 5.194 -1.0157 1.2407 0.0241 32dop H81 4412 3.421 4.237 5.313 0.6167 -1.0180 -0.2406 32dop C44 4413 3.264 4.317 5.192 0.1220 0.8726 0.1113 32dop H82 4414 3.199 4.241 5.236 0.7513 -0.0176 -0.4828 32dop H83 4415 3.244 4.337 5.086 1.4910 0.4501 -0.2503 32dop H84 4416 3.240 4.405 5.252 0.0412 0.6711 0.3731 33dop C18 4417 0.450 4.365 3.672 -0.1637 0.3405 -0.0930 33dop H31 4418 0.513 4.452 3.692 -0.4472 0.7203 -0.8512 33dop H32 4419 0.359 4.398 3.622 0.5756 -0.3338 -1.9563 33dop H33 4420 0.511 4.310 3.600 -0.5947 0.4675 -0.5538 33dop C17 4421 0.428 4.276 3.796 0.7900 -0.1914 -0.2627 33dop H29 4422 0.359 4.196 3.768 0.0736 -1.1222 3.5117 33dop H30 4423 0.514 4.220 3.833 -1.4966 -1.9062 3.0758 33dop C16 4424 0.357 4.354 3.911 -0.9833 -0.2568 -0.9295 33dop H27 4425 0.367 4.296 4.003 0.4246 0.2313 -0.7529 33dop H28 4426 0.422 4.441 3.921 -2.2419 0.5045 1.4398 33dop C15 4427 0.219 4.398 3.879 -0.1198 -0.3133 0.0420 33dop H25 4428 0.220 4.480 3.807 0.9943 0.8159 1.2825 33dop H26 4429 0.164 4.319 3.828 -0.6690 1.1811 -1.8345 33dop C14 4430 0.136 4.443 4.004 -0.0040 -0.0138 -0.0756 33dop H23 4431 0.031 4.456 3.974 -0.9897 -1.3432 2.5091 33dop H24 4432 0.150 4.368 4.082 1.5676 1.6255 1.3142 33dop C13 4433 0.198 4.575 4.065 0.2281 0.0796 1.1041 33dop H21 4434 0.292 4.542 4.110 0.1297 -1.6432 0.1435 33dop H22 4435 0.213 4.642 3.980 -0.2894 -1.1675 -0.0048 33dop C12 4436 0.108 4.648 4.164 0.0975 0.2542 0.6278 33dop H19 4437 0.144 4.748 4.190 -0.3875 0.8373 -0.8194 33dop H20 4438 0.015 4.683 4.119 0.2167 2.7244 2.1009 33dop C11 4439 0.076 4.573 4.291 -0.5218 0.9174 0.0718 33dop H17 4440 0.034 4.475 4.269 0.1159 1.0853 -2.2099 33dop H18 4441 0.171 4.555 4.342 -1.2384 -1.3928 0.7291 33dop C10 4442 -0.010 4.669 4.370 -0.5773 1.3463 -0.0899 33dop H16 4443 0.041 4.758 4.404 -0.8407 1.2608 0.5424 33dop C9 4444 -0.142 4.660 4.397 0.1949 -1.0264 0.6902 33dop H15 4445 -0.178 4.740 4.461 2.1157 0.5896 -0.1667 33dop C8 4446 -0.239 4.557 4.351 -0.4843 0.5212 0.3190 33dop H13 4447 -0.301 4.606 4.276 -0.5002 -0.6921 -0.4976 33dop H14 4448 -0.189 4.467 4.315 -0.2570 -0.0315 1.9200 33dop C7 4449 -0.324 4.517 4.462 -0.3761 0.2551 0.3688 33dop H11 4450 -0.390 4.597 4.495 -1.7625 -0.8230 0.3469 33dop H12 4451 -0.380 4.431 4.422 0.6097 -0.6921 0.9632 33dop C6 4452 -0.239 4.461 4.577 0.4170 0.3769 0.2372 33dop H9 4453 -0.180 4.383 4.529 0.8481 -1.3502 3.3021 33dop H10 4454 -0.170 4.534 4.620 -0.2051 1.2228 -0.1695 33dop C5 4455 -0.341 4.413 4.685 0.2527 -0.5963 0.3371 33dop H7 4456 -0.415 4.490 4.706 -0.4133 -1.5106 1.4071 33dop H8 4457 -0.409 4.334 4.651 -0.7710 0.9110 -1.2920 33dop C4 4458 -0.277 4.373 4.816 -0.6421 0.2642 -0.4222 33dop H5 4459 -0.218 4.281 4.806 -0.8546 0.0193 0.4718 33dop H6 4460 -0.213 4.450 4.860 -1.0247 -1.0729 2.7711 33dop C3 4461 -0.389 4.327 4.916 -0.3236 -0.1111 -0.0217 33dop H3 4462 -0.442 4.415 4.953 0.3354 -0.0343 0.7591 33dop H4 4463 -0.455 4.262 4.859 -1.5894 1.0340 0.1040 33dop C2 4464 -0.339 4.248 5.042 -0.4626 -0.3853 -0.5705 33dop H1 4465 -0.430 4.242 5.103 -1.3218 -1.0176 -1.8620 33dop H2 4466 -0.318 4.142 5.028 -0.3467 -0.7401 1.8651 33dop C1 4467 -0.228 4.319 5.121 0.3953 -0.5991 0.2077 33dop O1 4468 -0.113 4.283 5.147 0.2464 -0.2494 0.3941 33dop O7 4469 -0.271 4.441 5.154 -0.3317 -0.1338 -0.2034 33dop C26 4470 -0.179 4.527 5.226 0.4357 1.0557 0.2282 33dop H50 4471 -0.143 4.476 5.316 2.6693 -0.4394 -1.3890 33dop H51 4472 -0.093 4.558 5.166 -0.0049 -0.3772 -1.2317 33dop C25 4473 -0.252 4.647 5.280 0.1913 0.0706 -0.5739 33dop C24 4474 -0.373 4.622 5.368 0.1693 -0.5515 -0.5717 33dop O4 4475 -0.423 4.743 5.418 -0.2868 -0.5412 0.4952 33dop P1 4476 -0.540 4.735 5.530 0.2995 -0.2499 -0.3979 33dop O2 4477 -0.619 4.609 5.521 0.3824 0.0472 0.1073 33dop O3 4478 -0.471 4.721 5.662 0.1816 -0.2174 -0.2351 33dop O5 4479 -0.613 4.872 5.499 0.4679 -0.3757 0.3581 33dop C23 4480 -0.637 4.949 5.619 -0.0782 -0.0815 -0.1028 33dop C19 4481 -0.747 4.895 5.713 -0.0356 -0.2537 0.2594 33dop N1 4482 -0.786 4.978 5.828 0.2307 0.7989 -1.1735 33dop C20 4483 -0.902 4.911 5.894 0.2255 0.3130 -0.0648 33dop H36 4484 -0.947 4.977 5.969 0.9905 -1.2956 1.9097 33dop H37 4485 -0.860 4.827 5.949 -0.1409 0.1795 0.0119 33dop H38 4486 -0.981 4.883 5.825 0.9543 -0.0782 -0.7508 33dop C21 4487 -0.837 5.115 5.792 -0.4296 0.0687 -0.3641 33dop H39 4488 -0.920 5.097 5.724 -1.1350 0.3755 0.4096 33dop H40 4489 -0.767 5.181 5.740 -0.2699 0.5736 0.4704 33dop H41 4490 -0.866 5.165 5.885 0.8340 0.8397 -0.3476 33dop C22 4491 -0.675 4.986 5.931 0.1106 0.3829 -0.0954 33dop H42 4492 -0.719 5.039 6.016 0.1779 -0.5267 0.5255 33dop H43 4493 -0.604 5.052 5.882 0.7300 0.0083 0.2916 33dop H44 4494 -0.632 4.889 5.955 1.1476 1.2968 1.9724 33dop H34 4495 -0.841 4.892 5.659 1.3851 0.1156 -2.3751 33dop H35 4496 -0.722 4.798 5.758 -2.5723 -0.1676 2.0816 33dop H45 4497 -0.539 4.977 5.659 -0.7099 1.6320 0.3371 33dop H46 4498 -0.685 5.038 5.578 -0.3075 0.8123 1.9958 33dop H47 4499 -0.457 4.582 5.309 -0.0576 0.0877 -0.6871 33dop H48 4500 -0.353 4.553 5.450 0.6324 -1.3866 -1.3649 33dop H49 4501 -0.188 4.702 5.350 -0.4929 1.1170 -0.7520 33dop O6 4502 -0.280 4.736 5.168 -0.2499 1.0972 0.7007 33dop C27 4503 -0.185 4.822 5.134 -0.0125 0.0885 0.1142 33dop O8 4504 -0.090 4.842 5.210 0.1512 -0.5491 -0.1841 33dop C28 4505 -0.209 4.890 5.004 0.8484 -0.8473 -0.0148 33dop H52 4506 -0.145 4.979 5.004 1.0232 -0.9239 1.9491 33dop H53 4507 -0.314 4.917 5.014 1.3151 0.3908 2.5995 33dop C29 4508 -0.170 4.791 4.897 0.0393 -0.4277 -0.5226 33dop H54 4509 -0.238 4.707 4.908 1.0934 -1.1029 1.1983 33dop H55 4510 -0.065 4.762 4.907 -0.3653 -1.5779 0.6547 33dop C30 4511 -0.184 4.856 4.757 0.0620 0.3200 0.3893 33dop H56 4512 -0.287 4.887 4.739 -0.1388 -0.9596 -0.8936 33dop H57 4513 -0.158 4.771 4.693 1.6920 -0.0134 1.4431 33dop C31 4514 -0.087 4.973 4.726 0.8448 -0.2358 -0.1674 33dop H58 4515 0.014 4.956 4.763 0.7670 -0.0534 0.1292 33dop H59 4516 -0.127 5.064 4.773 1.6173 -0.2782 0.5774 33dop C32 4517 -0.075 5.020 4.581 0.5948 -0.1817 -0.0687 33dop H60 4518 -0.170 5.049 4.536 0.8434 0.5407 -0.1566 33dop H61 4519 -0.033 4.939 4.522 0.7501 -0.1822 0.0410 33dop C33 4520 0.025 5.140 4.568 -0.2577 0.4587 -0.5722 33dop H62 4521 0.123 5.101 4.599 0.5012 1.2722 -1.8415 33dop H63 4522 -0.015 5.213 4.638 -0.8424 -1.7116 1.5194 33dop C34 4523 0.051 5.199 4.426 0.1146 -0.8924 0.0265 33dop H64 4524 0.109 5.290 4.441 -2.9423 0.9840 1.7052 33dop H65 4525 -0.046 5.232 4.388 -0.5038 -1.7626 0.8187 33dop C35 4526 0.125 5.106 4.334 0.0950 0.0749 0.3495 33dop H66 4527 0.222 5.073 4.371 1.8730 2.5077 -1.7395 33dop C36 4528 0.084 5.052 4.219 0.1690 -0.0517 0.0961 33dop H67 4529 0.149 4.983 4.166 -0.0738 1.0743 -1.7195 33dop C37 4530 -0.045 5.085 4.152 0.6777 0.3805 -0.6702 33dop H68 4531 -0.020 5.129 4.055 2.3997 -1.3678 -1.1005 33dop H69 4532 -0.115 5.146 4.209 2.7667 1.9476 0.3273 33dop C38 4533 -0.123 4.954 4.118 0.2526 0.5004 -0.0906 33dop H70 4534 -0.115 4.882 4.200 0.0971 1.2884 0.6292 33dop H71 4535 -0.072 4.917 4.029 1.0121 1.3831 -0.0381 33dop C39 4536 -0.277 4.973 4.095 0.6070 -0.0501 0.6628 33dop H72 4537 -0.289 5.044 4.013 0.7283 1.4164 1.8725 33dop H73 4538 -0.320 5.012 4.187 -0.6634 -1.4620 0.6988 33dop C40 4539 -0.335 4.839 4.068 -0.0363 -0.2599 0.0868 33dop H74 4540 -0.317 4.780 4.158 1.0541 -0.7148 -0.4163 33dop H75 4541 -0.292 4.786 3.982 0.7029 0.4900 -0.0206 33dop C41 4542 -0.484 4.853 4.035 -0.5675 -0.2155 -0.0196 33dop H76 4543 -0.508 4.756 3.991 -0.0798 -1.6887 2.7339 33dop H77 4544 -0.498 4.929 3.958 -1.3021 2.3093 2.4598 33dop C42 4545 -0.574 4.879 4.157 -0.4566 -0.1400 -0.3860 33dop H78 4546 -0.558 4.982 4.192 0.9235 -0.1266 -0.9711 33dop H79 4547 -0.550 4.810 4.238 -0.4076 -2.8789 -2.5964 33dop C43 4548 -0.721 4.871 4.112 0.1650 -0.1023 -0.1786 33dop H80 4549 -0.742 4.770 4.078 0.9242 -0.5243 0.5772 33dop H81 4550 -0.735 4.936 4.025 0.6447 -2.6808 -2.2991 33dop C44 4551 -0.804 4.920 4.227 0.1499 -0.2182 -0.1945 33dop H82 4552 -0.782 5.025 4.247 -0.4530 -0.1888 0.3710 33dop H83 4553 -0.795 4.864 4.321 -2.5736 0.4630 0.5713 33dop H84 4554 -0.911 4.918 4.205 0.0063 1.2734 0.2499 34dop C18 4555 1.207 -0.003 3.178 -0.3076 -0.1245 1.0878 34dop H31 4556 1.236 0.098 3.209 0.4791 0.4883 -1.4443 34dop H32 4557 1.157 -0.006 3.081 2.8786 -0.5776 -0.6804 34dop H33 4558 1.295 -0.068 3.173 -1.1285 -1.3547 1.9621 34dop C17 4559 1.126 -0.051 3.296 -0.3229 -0.1679 0.4022 34dop H29 4560 1.084 -0.147 3.263 -1.4136 -0.0222 1.3252 34dop H30 4561 1.200 -0.067 3.374 -0.1514 3.5875 1.1491 34dop C16 4562 1.009 0.047 3.332 -0.6864 0.2572 0.1934 34dop H27 4563 1.057 0.138 3.370 0.3470 0.8431 -2.2887 34dop H28 4564 0.949 0.072 3.244 -1.6912 -2.5222 -0.0106 34dop C15 4565 0.921 -0.014 3.442 0.5708 0.0082 -0.0812 34dop H25 4566 0.902 -0.116 3.407 -1.5516 0.6413 -0.9223 34dop H26 4567 0.977 -0.016 3.536 1.4536 -0.7539 -0.6086 34dop C14 4568 0.784 0.061 3.466 0.0326 0.2060 -0.1017 34dop H23 4569 0.795 0.164 3.500 0.0581 -0.0166 0.5845 34dop H24 4570 0.736 0.071 3.368 -1.5137 -0.4275 0.5528 34dop C13 4571 0.695 -0.018 3.568 -0.1350 -0.3083 0.2114 34dop H21 4572 0.746 -0.041 3.661 -0.9560 -0.2566 0.6834 34dop H22 4573 0.614 0.051 3.595 0.4118 -0.1095 1.3759 34dop C12 4574 0.632 -0.149 3.514 -0.1212 -0.1343 0.4627 34dop H19 4575 0.561 -0.136 3.432 0.4348 0.8830 0.1218 34dop H20 4576 0.713 -0.212 3.475 0.4354 0.8940 -0.0925 34dop C11 4577 0.567 -0.227 3.624 0.0447 0.6844 -0.1049 34dop H17 4578 0.484 -0.178 3.675 -1.1024 -1.4106 0.1600 34dop H18 4579 0.527 -0.315 3.574 1.1918 -0.3621 0.7651 34dop C10 4580 0.674 -0.280 3.725 0.6556 -0.5107 -0.3839 34dop H16 4581 0.757 -0.338 3.685 1.9733 -1.0646 2.8412 34dop C9 4582 0.677 -0.261 3.858 0.2384 -0.1123 0.2874 34dop H15 4583 0.758 -0.302 3.917 1.2200 1.0194 -0.2257 34dop C8 4584 0.576 -0.188 3.936 0.5699 -0.9178 0.2165 34dop H13 4585 0.607 -0.083 3.944 1.1372 -1.1226 0.7466 34dop H14 4586 0.480 -0.193 3.885 0.2972 -1.6074 0.7783 34dop C7 4587 0.567 -0.247 4.081 -0.0893 0.0991 0.3777 34dop H11 4588 0.519 -0.344 4.081 1.8668 -0.9396 -0.9470 34dop H12 4589 0.667 -0.251 4.124 -0.1493 -3.8093 0.4253 34dop C6 4590 0.477 -0.155 4.161 -0.1705 -0.2228 -0.1130 34dop H9 4591 0.527 -0.059 4.167 0.3247 -0.4721 -0.2234 34dop H10 4592 0.376 -0.148 4.120 -0.2668 -0.0744 0.1514 34dop C5 4593 0.463 -0.211 4.304 0.3292 -0.0431 0.2904 34dop H7 4594 0.382 -0.284 4.295 -0.1260 0.5860 -0.9453 34dop H8 4595 0.550 -0.264 4.342 -0.9886 -0.4882 2.9540 34dop C4 4596 0.411 -0.100 4.404 0.6492 0.0970 -0.1862 34dop H5 4597 0.483 -0.018 4.395 0.4867 -0.0079 -3.5026 34dop H6 4598 0.315 -0.064 4.368 0.6312 0.0387 -0.1941 34dop C3 4599 0.405 -0.144 4.548 -0.0152 0.6123 0.7143 34dop H3 4600 0.377 -0.249 4.546 1.8280 -0.0016 3.0863 34dop H4 4601 0.506 -0.154 4.587 0.1075 -1.2332 0.0012 34dop C2 4602 0.307 -0.076 4.647 1.1025 0.4687 0.8295 34dop H1 4603 0.298 0.031 4.625 0.9991 0.6483 1.7035 34dop H2 4604 0.207 -0.120 4.642 1.8746 -1.1434 -2.1920 34dop C1 4605 0.360 -0.088 4.781 -0.0279 -0.3373 0.6623 34dop O1 4606 0.443 -0.008 4.819 -0.6504 0.0648 -0.5972 34dop O7 4607 0.295 -0.170 4.866 0.1872 -0.5289 0.4067 34dop C26 4608 0.287 -0.150 5.010 0.2459 -0.3597 -0.1018 34dop H50 4609 0.389 -0.119 5.035 0.0525 2.0865 -1.9145 34dop H51 4610 0.215 -0.069 5.025 2.1534 2.6172 -4.6184 34dop C25 4611 0.242 -0.280 5.076 -0.2340 -0.2922 0.2463 34dop C24 4612 0.219 -0.256 5.228 0.0757 -0.6030 0.5636 34dop O4 4613 0.348 -0.227 5.285 -0.0742 0.0482 0.1004 34dop P1 4614 0.371 -0.222 5.444 -0.0986 -0.2651 -0.4418 34dop O2 4615 0.358 -0.091 5.515 -0.1014 -0.3292 0.0274 34dop O3 4616 0.283 -0.317 5.513 0.2568 -0.1218 0.0386 34dop O5 4617 0.525 -0.270 5.443 0.3678 -0.3147 -0.0968 34dop C23 4618 0.596 -0.244 5.572 0.3444 0.3112 -0.0660 34dop C19 4619 0.715 -0.351 5.563 -0.5977 0.7538 -0.1864 34dop N1 4620 0.776 -0.375 5.701 -0.3826 0.6840 0.4292 34dop C20 4621 0.828 -0.253 5.755 -0.5009 -1.0442 0.1588 34dop H36 4622 0.896 -0.214 5.679 -1.0330 0.8712 0.6080 34dop H37 4623 0.874 -0.272 5.852 0.1523 0.6182 0.2031 34dop H38 4624 0.747 -0.181 5.767 1.4106 1.2696 -0.1268 34dop C21 4625 0.903 -0.461 5.671 0.1998 -0.0143 -0.2162 34dop H39 4626 0.965 -0.411 5.596 0.4489 0.1498 0.0966 34dop H40 4627 0.862 -0.557 5.638 0.3239 0.1991 -1.0233 34dop H41 4628 0.958 -0.482 5.763 1.5874 0.1429 -0.9770 34dop C22 4629 0.680 -0.438 5.803 -0.0737 -0.3565 0.4096 34dop H42 4630 0.636 -0.531 5.765 -2.0322 0.5656 0.2971 34dop H43 4631 0.599 -0.369 5.827 0.3780 -0.2463 1.6668 34dop H44 4632 0.744 -0.462 5.888 -0.6214 0.2140 0.9997 34dop H34 4633 0.677 -0.451 5.544 -0.9573 0.9105 -0.3133 34dop H35 4634 0.802 -0.325 5.503 0.9049 -0.2414 1.4701 34dop H45 4635 0.622 -0.139 5.555 -0.0898 0.0765 -2.5361 34dop H46 4636 0.523 -0.273 5.648 -1.1611 2.7312 -0.5009 34dop H47 4637 0.158 -0.166 5.240 0.1834 -0.4703 0.1252 34dop H48 4638 0.162 -0.336 5.275 -2.3337 0.1429 -0.9053 34dop H49 4639 0.149 -0.302 5.023 0.8407 -2.0864 -1.0421 34dop O6 4640 0.332 -0.395 5.059 -0.2217 -0.0561 0.5400 34dop C27 4641 0.294 -0.516 5.095 -0.1000 -0.2897 -0.3636 34dop O8 4642 0.175 -0.538 5.118 -0.4710 -0.5210 -0.2129 34dop C28 4643 0.401 -0.626 5.101 0.0823 -0.2784 1.0598 34dop H52 4644 0.460 -0.615 5.192 -1.5279 -0.7217 2.1896 34dop H53 4645 0.474 -0.597 5.024 -1.9075 0.0556 -0.7870 34dop C29 4646 0.366 -0.769 5.060 -0.5263 0.0390 0.6609 34dop H54 4647 0.325 -0.768 4.959 0.6485 2.4700 0.1323 34dop H55 4648 0.285 -0.805 5.125 -0.2132 1.7563 2.0852 34dop C30 4649 0.497 -0.858 5.076 0.3195 -0.7737 0.0453 34dop H56 4650 0.503 -0.889 5.181 2.2402 -1.3413 -0.1936 34dop H57 4651 0.586 -0.802 5.046 -0.1067 -0.3251 -0.3953 34dop C31 4652 0.492 -0.996 4.995 0.0513 -0.4162 -0.0856 34dop H58 4653 0.399 -1.047 5.021 0.5839 -1.3792 -0.0384 34dop H59 4654 0.575 -1.062 5.022 0.1555 -0.4067 -0.3767 34dop C32 4655 0.487 -0.970 4.845 -0.1604 0.6109 -0.0658 34dop H60 4656 0.532 -0.873 4.825 -0.3640 1.1076 1.7200 34dop H61 4657 0.382 -0.956 4.823 0.0324 0.8470 -0.8340 34dop C33 4658 0.555 -1.081 4.760 0.5285 0.3014 -0.4184 34dop H62 4659 0.509 -1.175 4.794 -4.1052 1.8623 -1.5912 34dop H63 4660 0.662 -1.079 4.778 0.2683 2.9069 1.3797 34dop C34 4661 0.523 -1.081 4.607 0.1684 0.2468 -0.4160 34dop H64 4662 0.580 -1.162 4.560 1.6766 0.8342 0.3376 34dop H65 4663 0.551 -0.984 4.568 -0.3496 0.8273 0.6058 34dop C35 4664 0.381 -1.110 4.577 0.3759 0.5174 -0.7915 34dop H66 4665 0.303 -1.082 4.648 1.2632 -0.3331 0.5500 34dop C36 4666 0.338 -1.160 4.466 -0.3429 -0.2571 0.2685 34dop H67 4667 0.232 -1.178 4.452 0.1405 -1.5092 -2.5744 34dop C37 4668 0.430 -1.188 4.344 0.6269 0.4629 -0.3419 34dop H68 4669 0.453 -1.295 4.338 0.8392 0.4891 -0.0257 34dop H69 4670 0.532 -1.148 4.345 0.6040 0.6320 -1.9701 34dop C38 4671 0.347 -1.144 4.212 0.1727 -0.2173 0.4687 34dop H70 4672 0.334 -1.036 4.210 1.6644 -0.0188 -1.4002 34dop H71 4673 0.247 -1.187 4.200 0.4024 -0.7233 0.3395 34dop C39 4674 0.419 -1.179 4.078 0.2672 -0.3617 -0.1104 34dop H72 4675 0.413 -1.286 4.058 -4.5079 -0.3100 -0.2348 34dop H73 4676 0.517 -1.131 4.076 -0.0559 0.4820 1.7271 34dop C40 4677 0.340 -1.118 3.960 0.1850 -0.2339 -0.9421 34dop H74 4678 0.334 -1.010 3.975 1.2198 0.3518 -4.0736 34dop H75 4679 0.245 -1.171 3.960 -0.7294 1.3417 -0.6584 34dop C41 4680 0.423 -1.126 3.825 -0.0830 -0.0352 0.2429 34dop H76 4681 0.523 -1.085 3.836 -0.3634 0.6893 0.1669 34dop H77 4682 0.369 -1.070 3.748 0.1641 0.0011 0.0966 34dop C42 4683 0.435 -1.265 3.776 -0.2810 0.2438 0.2261 34dop H78 4684 0.341 -1.319 3.790 0.4192 -0.8642 0.7737 34dop H79 4685 0.508 -1.320 3.835 -0.8349 0.6205 1.2953 34dop C43 4686 0.467 -1.268 3.623 0.6038 -0.2260 -0.2118 34dop H80 4687 0.557 -1.206 3.616 1.0040 -0.6144 1.1690 34dop H81 4688 0.377 -1.221 3.582 0.8024 0.9788 0.6700 34dop C44 4689 0.499 -1.415 3.579 0.1982 -0.2802 -0.4504 34dop H82 4690 0.603 -1.441 3.602 0.7977 1.9062 -0.5205 34dop H83 4691 0.492 -1.407 3.470 -0.5264 1.1575 -0.3188 34dop H84 4692 0.438 -1.495 3.620 0.7958 -0.4423 0.1400 35dop C18 4693 1.363 3.509 3.431 0.2329 0.3841 0.1835 35dop H31 4694 1.432 3.545 3.355 -0.4302 -0.2903 -0.7495 35dop H32 4695 1.347 3.589 3.504 -1.9407 0.1481 0.0262 35dop H33 4696 1.267 3.509 3.379 -0.1441 2.2013 0.8175 35dop C17 4697 1.392 3.372 3.488 0.5279 0.4964 -0.8178 35dop H29 4698 1.403 3.300 3.407 -0.0554 -0.1533 -0.3219 35dop H30 4699 1.481 3.378 3.550 1.1064 -2.2957 -1.2453 35dop C16 4700 1.281 3.329 3.582 0.7765 0.0277 -0.2524 35dop H27 4701 1.182 3.344 3.538 0.2487 0.4476 1.0266 35dop H28 4702 1.282 3.223 3.606 0.6694 0.2006 0.5379 35dop C15 4703 1.285 3.410 3.715 -0.3751 -0.0793 0.2565 35dop H25 4704 1.374 3.383 3.772 0.1678 0.5219 -0.2828 35dop H26 4705 1.298 3.519 3.716 0.5758 -0.1503 -1.1907 35dop C14 4706 1.159 3.374 3.799 0.1046 -0.7098 0.1222 35dop H23 4707 1.066 3.370 3.742 0.4386 -2.3839 -0.3581 35dop H24 4708 1.174 3.272 3.834 1.1334 -0.2446 1.0551 35dop C13 4709 1.141 3.468 3.921 0.1193 0.3003 -0.3430 35dop H21 4710 1.238 3.496 3.962 -0.6319 3.3274 -0.3631 35dop H22 4711 1.099 3.561 3.883 1.0399 0.4765 -0.9333 35dop C12 4712 1.032 3.423 4.027 -0.6150 0.7861 -0.2787 35dop H19 4713 1.031 3.508 4.095 -0.4210 1.0728 -0.6320 35dop H20 4714 0.930 3.427 3.990 -0.4442 1.9335 -0.6549 35dop C11 4715 1.068 3.295 4.103 0.8091 0.1450 0.0501 35dop H17 4716 1.034 3.214 4.040 -1.3862 0.1366 1.1580 35dop H18 4717 1.176 3.299 4.122 0.3385 0.1243 3.3216 35dop C10 4718 1.005 3.286 4.246 -1.1042 -0.6379 0.2446 35dop H16 4719 0.909 3.236 4.244 0.3605 -3.7370 -2.8918 35dop C9 4720 1.063 3.312 4.364 0.0624 -0.0988 0.7782 35dop H15 4721 1.011 3.293 4.458 -3.2220 2.3432 -0.3557 35dop C8 4722 1.202 3.370 4.381 -0.2661 -0.1397 0.2408 35dop H13 4723 1.269 3.315 4.316 -1.4873 -1.3516 -0.0176 35dop H14 4724 1.209 3.474 4.349 1.3574 -0.7776 -1.6477 35dop C7 4725 1.255 3.349 4.535 0.1962 -0.4910 -0.4771 35dop H11 4726 1.192 3.405 4.604 2.9667 2.4952 -0.1347 35dop H12 4727 1.263 3.243 4.561 2.5070 0.1950 2.0185 35dop C6 4728 1.400 3.412 4.534 -0.3812 0.0687 0.0119 35dop H9 4729 1.462 3.386 4.448 -0.5010 1.7898 -0.6368 35dop H10 4730 1.398 3.521 4.527 -2.6937 0.0950 0.4501 35dop C5 4731 1.462 3.388 4.674 -0.2018 0.5114 0.4275 35dop H7 4732 1.386 3.414 4.748 -0.2728 -0.0826 0.5670 35dop H8 4733 1.499 3.285 4.673 0.9887 0.9174 0.2313 35dop C4 4734 1.593 3.458 4.693 0.3065 0.0151 -0.2050 35dop H5 4735 1.664 3.420 4.620 -1.0630 -1.6425 -0.7381 35dop H6 4736 1.575 3.566 4.689 -1.7657 -0.3352 -1.8058 35dop C3 4737 1.646 3.425 4.838 0.1885 -0.3468 0.0994 35dop H3 4738 1.555 3.424 4.899 -0.4852 -1.9168 -0.8786 35dop H4 4739 1.675 3.320 4.842 -1.8440 -0.9779 -0.3083 35dop C2 4740 1.762 3.519 4.886 -0.2810 0.2625 -0.0446 35dop H1 4741 1.835 3.537 4.806 0.9221 -0.5288 0.8512 35dop H2 4742 1.712 3.614 4.905 0.9880 0.6634 1.5395 35dop C1 4743 1.835 3.460 5.008 -0.6053 0.3022 -0.4807 35dop O1 4744 1.872 3.346 5.026 0.0057 0.4845 0.3037 35dop O7 4745 1.850 3.565 5.089 0.1255 -0.6660 -0.5841 35dop C26 4746 1.922 3.553 5.218 -0.2483 -0.3593 0.0741 35dop H50 4747 1.909 3.653 5.260 -0.6678 0.1593 -1.2479 35dop H51 4748 1.881 3.474 5.282 2.4588 -1.0211 1.1272 35dop C25 4749 2.069 3.517 5.194 0.3654 -0.4128 -0.4258 35dop C24 4750 2.133 3.487 5.331 -0.1366 -0.2420 0.5941 35dop O4 4751 2.118 3.612 5.411 -0.3175 0.1856 -0.2453 35dop P1 4752 2.164 3.594 5.564 0.0699 -0.2623 -0.4408 35dop O2 4753 2.261 3.484 5.576 0.1826 0.6384 -0.2348 35dop O3 4754 2.245 3.704 5.612 0.1534 -0.2637 -0.6199 35dop O5 4755 2.021 3.565 5.632 0.5740 0.2016 0.6020 35dop C23 4756 1.913 3.661 5.615 0.2113 -0.1730 -0.6890 35dop C19 4757 1.803 3.608 5.720 -0.3418 0.1343 0.2215 35dop N1 4758 1.843 3.620 5.868 -0.8646 -0.2793 -0.3326 35dop C20 4759 1.927 3.502 5.908 -0.4467 -0.0722 -0.0370 35dop H36 4760 2.022 3.513 5.855 -0.0514 0.3310 0.7446 35dop H37 4761 1.877 3.411 5.874 -0.4090 0.6300 -2.1107 35dop H38 4762 1.941 3.514 6.015 1.4420 2.1323 -0.4628 35dop C21 4763 1.716 3.604 5.949 -0.2680 -0.3633 0.0355 35dop H39 4764 1.743 3.587 6.053 -0.1973 -0.7263 -0.0391 35dop H40 4765 1.660 3.515 5.918 -1.7109 0.6052 -0.2565 35dop H41 4766 1.652 3.691 5.930 0.7352 0.0452 -1.6701 35dop C22 4767 1.909 3.757 5.890 0.0879 0.0201 -0.6065 35dop H42 4768 1.914 3.781 5.996 -0.2180 0.1184 -0.6115 35dop H43 4769 1.843 3.828 5.839 0.0629 0.1202 -0.4344 35dop H44 4770 2.010 3.754 5.849 0.5928 -1.0283 0.6607 35dop H34 4771 1.714 3.669 5.704 -0.4644 -0.2354 -0.5329 35dop H35 4772 1.784 3.502 5.698 1.1397 -0.2936 0.8802 35dop H45 4773 1.944 3.765 5.628 0.5164 -0.3058 -0.3426 35dop H46 4774 1.862 3.654 5.518 -1.6785 0.5319 0.2081 35dop H47 4775 2.087 3.397 5.374 -0.2015 0.3115 1.7269 35dop H48 4776 2.240 3.465 5.327 0.0181 -0.0942 2.6553 35dop H49 4777 2.067 3.425 5.135 0.2948 -0.6014 -0.1299 35dop O6 4778 2.137 3.627 5.131 -0.1162 0.0833 0.0708 35dop C27 4779 2.193 3.610 5.014 0.3068 -0.1227 0.9720 35dop O8 4780 2.214 3.498 4.968 0.2123 0.2674 -0.3855 35dop C28 4781 2.237 3.740 4.947 -0.5594 0.0280 -0.3233 35dop H52 4782 2.335 3.724 4.901 0.2319 0.1822 1.2472 35dop H53 4783 2.264 3.814 5.023 2.1156 -1.8408 0.7279 35dop C29 4784 2.142 3.785 4.839 0.8293 0.3513 0.1760 35dop H54 4785 2.168 3.888 4.815 1.1206 0.5393 1.2522 35dop H55 4786 2.038 3.776 4.870 1.3767 1.7450 2.6383 35dop C30 4787 2.157 3.696 4.711 0.7782 -0.1760 0.2711 35dop H56 4788 2.126 3.595 4.740 0.5831 -0.3839 -0.6273 35dop H57 4789 2.263 3.689 4.683 0.9427 3.1581 -0.4320 35dop C31 4790 2.079 3.744 4.592 -0.4562 -0.1943 -0.7100 35dop H58 4791 2.118 3.841 4.560 0.3065 -0.1736 0.2463 35dop H59 4792 1.976 3.760 4.626 -0.2516 0.8607 -0.5608 35dop C32 4793 2.094 3.651 4.481 -0.4195 0.4325 -0.2670 35dop H60 4794 2.069 3.549 4.512 2.1548 0.0501 0.7691 35dop H61 4795 2.199 3.637 4.455 -1.1934 -2.4784 -2.3978 35dop C33 4796 2.013 3.700 4.356 0.7117 0.3861 0.7582 35dop H62 4797 2.056 3.794 4.322 1.1243 0.2072 0.7787 35dop H63 4798 1.908 3.703 4.385 0.5806 1.9735 0.1693 35dop C34 4799 2.020 3.608 4.227 0.0987 0.5785 0.3076 35dop H64 4800 1.994 3.505 4.254 0.7001 -0.2893 -2.1250 35dop H65 4801 2.123 3.588 4.196 -0.3787 -2.9165 0.5412 35dop C35 4802 1.934 3.669 4.120 -0.8004 0.3328 -0.2484 35dop H66 4803 1.993 3.701 4.035 1.7179 -0.6409 1.0447 35dop C36 4804 1.798 3.671 4.117 -0.7069 -0.3844 -0.1464 35dop H67 4805 1.749 3.702 4.026 0.5599 -0.3393 -0.8352 35dop C37 4806 1.698 3.627 4.229 -0.8288 0.3396 0.2809 35dop H68 4807 1.639 3.712 4.263 -2.0267 -0.2911 -0.1557 35dop H69 4808 1.748 3.572 4.310 -0.1673 -1.0849 -1.0495 35dop C38 4809 1.596 3.529 4.180 -0.0142 0.1909 -0.1733 35dop H70 4810 1.535 3.579 4.104 0.9378 0.2369 -0.9348 35dop H71 4811 1.535 3.484 4.259 -0.9861 0.8203 -0.5507 35dop C39 4812 1.662 3.402 4.128 -0.3557 -0.6081 -0.1078 35dop H72 4813 1.698 3.345 4.214 -2.3810 1.3518 2.2094 35dop H73 4814 1.743 3.418 4.058 -0.7727 3.1093 0.0563 35dop C40 4815 1.553 3.324 4.052 -0.1064 0.1322 -0.3018 35dop H74 4816 1.507 3.392 3.981 -0.5105 0.0776 -0.0968 35dop H75 4817 1.482 3.295 4.130 -0.4526 0.2207 -0.5865 35dop C41 4818 1.610 3.200 3.980 0.4682 -0.3053 0.0062 35dop H76 4819 1.670 3.147 4.054 3.3328 0.1564 -1.8382 35dop H77 4820 1.662 3.240 3.892 -1.9261 -0.3116 -1.4987 35dop C42 4821 1.481 3.115 3.934 -0.2528 0.6419 0.3082 35dop H78 4822 1.435 3.168 3.850 -0.5261 -1.6315 -1.0780 35dop H79 4823 1.405 3.093 4.009 -1.7478 1.1239 -1.0200 35dop C43 4824 1.521 2.982 3.865 0.0814 0.4663 -0.6154 35dop H80 4825 1.593 3.003 3.786 2.8970 -1.0116 1.3970 35dop H81 4826 1.429 2.937 3.827 -0.6118 0.4381 1.0071 35dop C44 4827 1.585 2.890 3.966 0.2316 0.3361 -0.4468 35dop H82 4828 1.598 2.793 3.918 -2.0928 -0.3963 0.2930 35dop H83 4829 1.519 2.889 4.053 1.0419 -1.1872 0.1895 35dop H84 4830 1.677 2.935 4.005 0.8092 -1.8251 0.8249 36dop C18 4831 3.656 3.567 4.889 -0.4210 -0.2136 -0.4349 36dop H31 4832 3.624 3.667 4.858 -0.3070 -0.5069 -1.5280 36dop H32 4833 3.764 3.556 4.878 -0.3768 0.6042 -0.8411 36dop H33 4834 3.621 3.557 4.992 0.8787 0.3430 0.0889 36dop C17 4835 3.592 3.453 4.807 -0.2351 0.3426 -0.4966 36dop H29 4836 3.590 3.360 4.865 0.4201 0.8638 0.3877 36dop H30 4837 3.488 3.475 4.780 -1.2208 -0.4934 2.1894 36dop C16 4838 3.659 3.431 4.668 0.4529 -0.4346 -0.9439 36dop H27 4839 3.760 3.391 4.675 -0.1309 -1.8667 -0.3636 36dop H28 4840 3.600 3.355 4.616 0.9445 -0.2167 -1.8380 36dop C15 4841 3.656 3.559 4.580 -0.1957 0.1069 0.1712 36dop H25 4842 3.562 3.614 4.576 -1.6358 -2.2744 -1.9784 36dop H26 4843 3.727 3.626 4.628 -1.0635 2.1256 -1.2369 36dop C14 4844 3.695 3.526 4.436 -0.3020 0.0449 0.1972 36dop H23 4845 3.787 3.466 4.443 -0.3341 -0.1992 -1.1127 36dop H24 4846 3.629 3.451 4.391 1.4111 -1.3075 -0.2041 36dop C13 4847 3.711 3.652 4.347 0.2384 0.4588 -0.0401 36dop H21 4848 3.613 3.701 4.345 0.3923 0.7511 -0.8156 36dop H22 4849 3.785 3.711 4.402 0.1711 -0.1765 0.7434 36dop C12 4850 3.761 3.626 4.204 0.0286 0.1773 0.3362 36dop H19 4851 3.779 3.723 4.159 -0.7951 -0.0006 -0.3920 36dop H20 4852 3.847 3.560 4.221 0.9655 0.7693 -1.8680 36dop C11 4853 3.656 3.563 4.113 0.3363 0.1844 -0.2615 36dop H17 4854 3.698 3.557 4.012 -0.2096 1.5810 -0.5989 36dop H18 4855 3.625 3.465 4.150 -1.8721 1.3906 1.3475 36dop C10 4856 3.528 3.646 4.109 -0.3244 -0.5931 -0.3362 36dop H16 4857 3.543 3.740 4.056 -1.4409 -0.1278 0.1528 36dop C9 4858 3.408 3.608 4.151 0.1645 0.3154 1.1039 36dop H15 4859 3.333 3.682 4.127 1.0879 1.1637 0.7713 36dop C8 4860 3.355 3.481 4.218 0.2733 0.1210 -0.7510 36dop H13 4861 3.313 3.426 4.134 1.4461 -1.4901 -0.3340 36dop H14 4862 3.434 3.420 4.263 -1.6636 -0.6959 1.8387 36dop C7 4863 3.255 3.521 4.334 -0.4634 0.3705 -0.1562 36dop H11 4864 3.308 3.593 4.397 -0.7014 -0.0106 0.4871 36dop H12 4865 3.168 3.570 4.288 -0.6588 0.6448 0.4873 36dop C6 4866 3.198 3.393 4.409 -0.5790 0.6206 0.3078 36dop H9 4867 3.112 3.356 4.353 1.5327 -1.8506 -1.5688 36dop H10 4868 3.280 3.321 4.412 0.1155 1.4329 1.8215 36dop C5 4869 3.161 3.434 4.545 0.6632 0.3315 -0.7746 36dop H7 4870 3.241 3.438 4.620 -0.5956 1.7214 0.5434 36dop H8 4871 3.107 3.528 4.537 3.4835 2.1685 0.3588 36dop C4 4872 3.070 3.311 4.594 0.4408 -0.3098 0.1032 36dop H5 4873 2.981 3.304 4.531 0.3886 0.0876 0.1264 36dop H6 4874 3.112 3.210 4.595 -1.8327 -1.3111 -0.2019 36dop C3 4875 3.021 3.338 4.736 0.2280 -0.4728 -0.2570 36dop H3 4876 3.109 3.328 4.799 -0.3667 0.3960 0.7422 36dop H4 4877 2.974 3.436 4.749 -0.2210 -0.8538 1.1146 36dop C2 4878 2.913 3.230 4.772 -0.4588 0.4922 -0.3185 36dop H1 4879 2.840 3.212 4.692 -3.5043 1.0109 2.1777 36dop H2 4880 2.958 3.131 4.780 -0.9385 0.1969 -1.0939 36dop C1 4881 2.821 3.259 4.892 -0.8191 0.6428 -1.2288 36dop O1 4882 2.847 3.349 4.972 0.2252 0.6052 0.0510 36dop O7 4883 2.708 3.178 4.900 -0.6869 -0.1438 0.0038 36dop C26 4884 2.618 3.196 5.019 0.6781 -0.5783 -0.4056 36dop H50 4885 2.544 3.115 5.018 0.1694 -0.1129 -0.7513 36dop H51 4886 2.672 3.190 5.114 -0.1709 -0.9875 0.0646 36dop C25 4887 2.547 3.333 4.990 -0.0286 0.2341 0.2582 36dop C24 4888 2.454 3.373 5.110 -0.2289 -0.4773 -0.7570 36dop O4 4889 2.469 3.517 5.127 -0.0468 -0.3285 -0.0849 36dop P1 4890 2.556 3.570 5.251 0.1817 -0.1441 -0.1576 36dop O2 4891 2.512 3.525 5.387 -0.2323 0.1025 0.3731 36dop O3 4892 2.693 3.528 5.257 -0.4019 0.2275 -0.1810 36dop O5 4893 2.546 3.724 5.240 -0.1787 -0.5054 -0.0064 36dop C23 4894 2.432 3.796 5.289 -0.3011 -0.1796 0.0389 36dop C19 4895 2.477 3.944 5.302 -0.0395 -0.7348 -0.1347 36dop N1 4896 2.361 4.043 5.323 0.2162 -0.5960 0.0517 36dop C20 4897 2.419 4.185 5.304 1.0875 0.3142 -0.2673 36dop H36 4898 2.333 4.252 5.309 0.9817 0.1433 0.2854 36dop H37 4899 2.491 4.214 5.381 0.1670 -0.4547 0.9263 36dop H38 4900 2.471 4.186 5.208 -0.2029 0.9041 -0.9766 36dop C21 4901 2.283 4.033 5.452 -0.2135 0.6986 -0.4673 36dop H39 4902 2.247 3.932 5.469 -1.4666 1.2958 0.5996 36dop H40 4903 2.194 4.096 5.452 -0.1243 0.8414 0.5996 36dop H41 4904 2.335 4.069 5.541 -1.1213 2.5694 -0.6495 36dop C22 4905 2.258 4.032 5.204 -0.5261 0.2193 0.0265 36dop H42 4906 2.320 4.024 5.114 1.1642 -2.1324 1.2867 36dop H43 4907 2.193 4.118 5.195 -0.7802 0.1547 1.0977 36dop H44 4908 2.199 3.942 5.225 0.5376 -0.0418 2.1067 36dop H34 4909 2.542 3.954 5.389 -0.0924 -1.0757 -0.0546 36dop H35 4910 2.520 3.981 5.209 -0.5856 -1.2032 -0.5856 36dop H45 4911 2.352 3.764 5.222 -0.9935 -1.6105 1.4820 36dop H46 4912 2.414 3.758 5.389 -0.9960 0.2316 0.0770 36dop H47 4913 2.348 3.357 5.086 -0.8930 0.0798 1.5640 36dop H48 4914 2.464 3.318 5.204 -0.5493 2.6045 1.2338 36dop H49 4915 2.619 3.414 4.976 1.1400 -1.0242 -1.3692 36dop O6 4916 2.471 3.323 4.863 -0.4154 0.2912 0.6790 36dop C27 4917 2.348 3.260 4.863 -0.6747 -0.0938 0.8755 36dop O8 4918 2.312 3.182 4.944 -0.0818 -0.6952 0.2427 36dop C28 4919 2.284 3.279 4.726 0.6334 -0.4036 -0.1371 36dop H52 4920 2.346 3.228 4.653 3.6680 1.0748 1.2314 36dop H53 4921 2.292 3.384 4.696 2.0725 -1.0943 -2.4536 36dop C29 4922 2.143 3.217 4.715 0.2179 -0.7271 -0.4227 36dop H54 4923 2.069 3.266 4.779 2.0936 0.8646 0.6111 36dop H55 4924 2.145 3.108 4.727 -0.3123 -0.7051 -0.1247 36dop C30 4925 2.100 3.232 4.572 -0.2993 0.4705 -0.4942 36dop H56 4926 2.171 3.178 4.509 0.7734 1.1195 0.1137 36dop H57 4927 2.107 3.336 4.542 0.3818 0.7534 0.5786 36dop C31 4928 1.961 3.162 4.555 -0.2913 0.1622 -0.2174 36dop H58 4929 1.893 3.209 4.627 -0.4645 2.5198 -1.7877 36dop H59 4930 1.966 3.058 4.588 0.6650 0.7977 1.8370 36dop C32 4931 1.898 3.185 4.411 -1.4045 -0.3763 0.2863 36dop H60 4932 1.981 3.185 4.340 0.0625 -2.2925 1.8890 36dop H61 4933 1.846 3.281 4.400 -1.4782 -0.5193 -0.6709 36dop C33 4934 1.788 3.083 4.370 -0.7265 0.2224 -0.5531 36dop H62 4935 1.837 2.986 4.383 -0.0869 0.5015 -0.8311 36dop H63 4936 1.756 3.077 4.265 1.6648 0.5950 -1.3671 36dop C34 4937 1.660 3.098 4.463 0.0149 -0.8286 0.2785 36dop H64 4938 1.625 3.199 4.444 -0.2706 -1.0971 -0.6888 36dop H65 4939 1.684 3.093 4.570 -1.5978 -0.0238 0.7010 36dop C35 4940 1.545 3.010 4.430 0.9230 0.7199 0.0391 36dop H66 4941 1.459 3.029 4.495 1.3147 0.4202 0.6590 36dop C36 4942 1.541 2.903 4.349 -0.3710 -0.4622 -0.2651 36dop H67 4943 1.628 2.876 4.290 0.7419 1.0644 0.5980 36dop C37 4944 1.417 2.803 4.347 -0.7571 0.0130 1.1334 36dop H68 4945 1.413 2.790 4.239 3.9774 0.5006 0.7257 36dop H69 4946 1.328 2.855 4.386 -0.7552 -0.6828 2.0969 36dop C38 4947 1.434 2.669 4.413 -0.6002 0.3138 -0.3660 36dop H70 4948 1.444 2.672 4.522 -0.7114 -0.9418 -0.3037 36dop H71 4949 1.529 2.628 4.378 -1.0903 0.1427 -1.5483 36dop C39 4950 1.323 2.568 4.366 -0.2152 -0.2518 -0.9980 36dop H72 4951 1.330 2.570 4.257 0.9017 -1.7967 -0.9763 36dop H73 4952 1.231 2.607 4.409 -0.2277 -2.5134 1.2434 36dop C40 4953 1.345 2.429 4.421 0.2307 0.3839 -0.0720 36dop H74 4954 1.367 2.437 4.528 -3.6700 1.3541 0.7932 36dop H75 4955 1.426 2.375 4.372 0.5501 2.2873 -1.7755 36dop C41 4956 1.220 2.343 4.416 -0.2435 -0.1014 0.2313 36dop H76 4957 1.188 2.346 4.312 3.1862 0.5549 -0.9518 36dop H77 4958 1.135 2.389 4.468 0.5606 0.3089 1.2183 36dop C42 4959 1.240 2.190 4.462 -0.4623 -1.2329 1.0169 36dop H78 4960 1.270 2.189 4.567 2.9646 -1.4449 0.1504 36dop H79 4961 1.323 2.146 4.406 -0.6134 2.5420 -2.6624 36dop C43 4962 1.118 2.110 4.445 -0.2916 0.1997 0.4604 36dop H80 4963 1.080 2.122 4.343 1.0909 -1.5911 -0.3259 36dop H81 4964 1.037 2.156 4.502 -0.9193 0.6731 -0.7656 36dop C44 4965 1.127 1.957 4.474 0.3788 0.4907 -0.2544 36dop H82 4966 1.126 1.943 4.583 -0.2522 0.0522 -0.3095 36dop H83 4967 1.215 1.905 4.435 -0.2991 -0.8532 -0.0627 36dop H84 4968 1.044 1.905 4.427 0.9118 -1.9392 1.3094 37dop C18 4969 1.720 3.592 3.715 0.4408 -0.0882 -0.1715 37dop H31 4970 1.744 3.514 3.787 2.4253 -0.6776 -1.3983 37dop H32 4971 1.613 3.581 3.695 0.4171 2.8672 -2.4337 37dop H33 4972 1.737 3.691 3.758 1.3030 0.6082 -1.9940 37dop C17 4973 1.798 3.583 3.582 -0.3505 0.2989 0.7588 37dop H29 4974 1.766 3.510 3.508 4.1202 -0.1510 -1.0020 37dop H30 4975 1.776 3.678 3.533 -2.1515 -0.3448 0.2638 37dop C16 4976 1.950 3.560 3.610 0.7083 -0.2596 0.1341 37dop H27 4977 1.982 3.613 3.700 1.7654 -0.7623 0.0699 37dop H28 4978 1.964 3.456 3.640 2.3919 -0.1757 -0.3074 37dop C15 4979 2.031 3.606 3.482 -0.1626 0.0737 -0.7263 37dop H25 4980 1.996 3.559 3.391 0.9349 1.9704 -2.2073 37dop H26 4981 2.026 3.714 3.464 -0.9836 0.0682 -0.5680 37dop C14 4982 2.174 3.563 3.503 0.1315 -0.0397 0.3589 37dop H23 4983 2.213 3.616 3.590 -1.0159 -1.5231 1.8332 37dop H24 4984 2.181 3.456 3.524 0.4339 -0.1465 -0.2614 37dop C13 4985 2.247 3.590 3.368 0.3452 -0.1371 0.0868 37dop H21 4986 2.186 3.543 3.290 -0.4132 1.6223 -0.4271 37dop H22 4987 2.240 3.698 3.354 -2.3695 -0.1041 1.0693 37dop C12 4988 2.389 3.530 3.360 0.0401 0.0089 0.3572 37dop H19 4989 2.435 3.556 3.456 0.4625 2.9565 -0.5496 37dop H20 4990 2.368 3.423 3.358 2.2471 -0.4607 -1.1687 37dop C11 4991 2.476 3.573 3.238 -0.5296 0.1391 -0.0641 37dop H17 4992 2.571 3.522 3.253 -0.1543 0.8951 0.1671 37dop H18 4993 2.445 3.536 3.140 -1.2729 2.0862 -0.6096 37dop C10 4994 2.494 3.729 3.232 0.3030 0.3946 -0.0813 37dop H16 4995 2.587 3.769 3.272 3.2203 -0.1937 -5.2879 37dop C9 4996 2.412 3.809 3.171 -0.2859 0.1168 0.3077 37dop H15 4997 2.440 3.913 3.183 -0.1897 -0.1225 2.3836 37dop C8 4998 2.287 3.783 3.094 -0.0819 0.3256 -0.3393 37dop H13 4999 2.269 3.680 3.066 -1.4517 0.4046 0.1798 37dop H14 5000 2.208 3.816 3.162 -0.2776 1.6873 -1.1812 37dop C7 5001 2.271 3.866 2.964 0.6080 -0.4047 0.2775 37dop H11 5002 2.172 3.857 2.919 1.1398 -2.7421 -0.5702 37dop H12 5003 2.280 3.974 2.980 0.9686 -0.2351 -1.0190 37dop C6 5004 2.379 3.816 2.860 0.1190 -0.5615 -0.8625 37dop H9 5005 2.473 3.827 2.915 -0.5082 2.7299 -0.2853 37dop H10 5006 2.355 3.710 2.844 1.0659 -1.3120 2.1379 37dop C5 5007 2.383 3.902 2.729 0.2887 0.8309 0.7067 37dop H7 5008 2.281 3.928 2.698 0.0914 -0.1413 0.5296 37dop H8 5009 2.439 3.996 2.739 -0.7756 1.4422 1.0955 37dop C4 5010 2.449 3.808 2.626 0.1459 0.0813 0.2185 37dop H5 5011 2.549 3.785 2.661 0.5686 1.0340 -0.3310 37dop H6 5012 2.393 3.715 2.611 -2.4745 1.8170 -1.6836 37dop C3 5013 2.467 3.865 2.482 -0.6012 0.0116 -0.4573 37dop H3 5014 2.364 3.871 2.445 -1.1494 -1.3038 0.7411 37dop H4 5015 2.516 3.962 2.487 1.4461 -0.8761 -1.8438 37dop C2 5016 2.536 3.773 2.385 -0.5692 -0.0578 -0.0789 37dop H1 5017 2.628 3.732 2.428 -0.5653 2.7863 2.9970 37dop H2 5018 2.468 3.692 2.358 -0.5140 -0.4382 0.8767 37dop C1 5019 2.569 3.831 2.255 -0.3955 -0.0249 0.3895 37dop O1 5020 2.501 3.816 2.150 -0.4057 -0.2460 0.4797 37dop O7 5021 2.689 3.894 2.253 -0.7895 -0.1315 -0.0274 37dop C26 5022 2.722 3.988 2.151 -0.1715 0.3771 -0.3092 37dop H50 5023 2.824 4.013 2.182 0.5913 -3.0398 0.3247 37dop H51 5024 2.724 3.927 2.060 -2.3232 -0.6057 0.2292 37dop C25 5025 2.621 4.105 2.143 -0.0981 0.8729 0.7222 37dop C24 5026 2.652 4.221 2.043 0.6201 -0.7398 0.1467 37dop O4 5027 2.616 4.171 1.912 0.3436 0.1559 0.4430 37dop P1 5028 2.718 4.175 1.793 0.2935 0.5662 0.1796 37dop O2 5029 2.848 4.105 1.812 0.0284 -0.0989 0.0777 37dop O3 5030 2.682 4.082 1.683 0.0212 0.2184 -0.2264 37dop O5 5031 2.724 4.332 1.778 -0.4858 -0.3996 -0.5441 37dop C23 5032 2.706 4.387 1.648 -0.3567 -0.8512 0.5102 37dop C19 5033 2.557 4.428 1.625 -0.0941 0.1533 -0.3074 37dop N1 5034 2.476 4.503 1.728 1.1956 0.1545 0.0389 37dop C20 5035 2.539 4.636 1.733 0.0463 -0.2604 -0.1466 37dop H36 5036 2.556 4.673 1.632 -0.9891 -0.7389 -0.5069 37dop H37 5037 2.634 4.627 1.786 0.5304 -0.2599 -1.0019 37dop H38 5038 2.475 4.701 1.793 -0.3809 -1.3437 0.6028 37dop C21 5039 2.473 4.438 1.861 0.8972 -0.0422 0.0695 37dop H39 5040 2.574 4.455 1.899 1.1387 -0.3982 -0.4074 37dop H40 5041 2.458 4.331 1.849 1.0840 0.1419 -2.4048 37dop H41 5042 2.402 4.485 1.929 0.1507 -0.0639 -0.6747 37dop C22 5043 2.338 4.522 1.668 0.1873 -0.3457 0.4669 37dop H42 5044 2.289 4.426 1.653 -2.0852 0.9625 -1.2459 37dop H43 5045 2.340 4.575 1.573 -1.1506 0.7071 0.9803 37dop H44 5046 2.277 4.588 1.731 -0.0219 -0.3645 0.2876 37dop H34 5047 2.557 4.474 1.526 1.0132 -1.2574 -1.0048 37dop H35 5048 2.510 4.331 1.611 -0.5186 0.4318 -0.8507 37dop H45 5049 2.767 4.477 1.637 -1.6106 -0.1895 -1.8254 37dop H46 5050 2.746 4.323 1.569 -1.3050 1.6315 -2.1384 37dop H47 5051 2.589 4.308 2.065 -0.7620 -1.4110 -1.0478 37dop H48 5052 2.754 4.260 2.031 0.1459 0.5383 0.0690 37dop H49 5053 2.522 4.064 2.116 0.2474 2.0316 -2.7748 37dop O6 5054 2.607 4.160 2.274 0.4767 0.0448 0.1535 37dop C27 5055 2.688 4.257 2.331 0.5361 -0.1256 -0.4551 37dop O8 5056 2.791 4.295 2.278 0.0354 0.5569 0.6484 37dop C28 5057 2.639 4.281 2.477 0.1259 -0.0396 0.2489 37dop H52 5058 2.617 4.189 2.531 1.0024 0.2923 1.2126 37dop H53 5059 2.547 4.339 2.477 -0.8324 -1.4832 1.8508 37dop C29 5060 2.747 4.353 2.558 0.1391 -0.2034 -0.4696 37dop H54 5061 2.770 4.450 2.514 1.9859 -0.1924 0.4385 37dop H55 5062 2.841 4.303 2.533 0.0684 -0.8624 0.5305 37dop C30 5063 2.711 4.370 2.716 -0.5879 1.2224 0.0859 37dop H56 5064 2.665 4.279 2.755 0.6042 0.4182 -0.3282 37dop H57 5065 2.634 4.447 2.711 -1.5994 0.2472 0.1254 37dop C31 5066 2.829 4.407 2.809 0.6911 -0.4976 0.4514 37dop H58 5067 2.863 4.504 2.772 -2.1222 0.8075 1.0304 37dop H59 5068 2.907 4.330 2.804 -1.8209 -3.2325 0.3892 37dop C32 5069 2.779 4.417 2.952 -0.0918 0.2575 0.0437 37dop H60 5070 2.773 4.317 2.997 -0.0157 0.8111 1.3218 37dop H61 5071 2.682 4.466 2.956 -1.0628 -1.5733 0.2643 37dop C33 5072 2.869 4.498 3.049 0.0435 -0.3479 0.7805 37dop H62 5073 2.853 4.605 3.044 1.1921 -0.0753 2.0717 37dop H63 5074 2.975 4.484 3.026 0.0544 -1.7953 1.5656 37dop C34 5075 2.848 4.466 3.196 0.3788 -0.6747 0.3245 37dop H64 5076 2.745 4.488 3.226 0.4327 -1.6947 1.3183 37dop H65 5077 2.910 4.529 3.260 -1.8353 -0.7975 2.7794 37dop C35 5078 2.895 4.321 3.232 0.3080 -0.3633 -0.2259 37dop H66 5079 2.997 4.303 3.201 0.8309 2.2004 -0.1918 37dop C36 5080 2.834 4.225 3.307 0.1689 0.8385 0.0216 37dop H67 5081 2.881 4.128 3.319 -0.1892 0.8004 1.1469 37dop C37 5082 2.690 4.228 3.371 0.0886 0.8159 0.4480 37dop H68 5083 2.624 4.266 3.293 0.2670 -0.6118 -0.4302 37dop H69 5084 2.694 4.302 3.451 2.0717 1.1630 0.0707 37dop C38 5085 2.655 4.083 3.419 0.0272 0.2828 -0.9277 37dop H70 5086 2.736 4.051 3.485 -1.3636 0.0403 0.7477 37dop H71 5087 2.644 4.009 3.340 -3.8993 0.0451 -0.3629 37dop C39 5088 2.531 4.077 3.506 0.4714 0.0210 -0.0558 37dop H72 5089 2.442 4.119 3.458 -0.0240 0.2813 1.0451 37dop H73 5090 2.555 4.140 3.592 -0.4597 1.3275 -0.7124 37dop C40 5091 2.487 3.929 3.543 -0.1796 0.0741 0.4717 37dop H74 5092 2.575 3.867 3.559 -1.0148 -0.9204 1.4732 37dop H75 5093 2.441 3.886 3.454 0.4189 -0.8031 0.5772 37dop C41 5094 2.392 3.913 3.664 0.2085 0.0464 -0.3411 37dop H76 5095 2.435 3.953 3.756 -0.1755 1.1808 -0.6325 37dop H77 5096 2.376 3.806 3.678 -0.4040 0.1880 0.0952 37dop C42 5097 2.251 3.981 3.639 0.2300 -0.0422 -0.3273 37dop H78 5098 2.207 3.934 3.551 1.4714 -0.8839 -0.5276 37dop H79 5099 2.263 4.087 3.617 1.9370 -0.1802 -0.1702 37dop C43 5100 2.159 3.968 3.768 0.6353 -0.4612 1.0546 37dop H80 5101 2.214 3.996 3.858 2.5618 -2.3507 0.5382 37dop H81 5102 2.127 3.864 3.775 -1.1133 -0.2723 -2.0489 37dop C44 5103 2.019 4.041 3.744 -0.6093 0.3693 -0.4721 37dop H82 5104 1.951 4.032 3.829 1.2497 1.2648 1.2090 37dop H83 5105 1.973 3.986 3.662 -0.3771 0.3276 -0.5774 37dop H84 5106 2.030 4.148 3.724 0.8278 0.7045 1.6685 38dop C18 5107 1.470 4.929 3.579 0.0049 -0.4048 -0.2267 38dop H31 5108 1.441 4.915 3.475 -1.9664 0.2367 0.1894 38dop H32 5109 1.379 4.913 3.637 -0.5018 -0.2830 -0.9780 38dop H33 5110 1.531 4.844 3.609 -0.9508 -0.7319 0.7989 38dop C17 5111 1.527 5.078 3.604 0.2168 -0.2170 0.0057 38dop H29 5112 1.443 5.145 3.586 1.1058 -0.0684 -5.4007 38dop H30 5113 1.575 5.088 3.701 -2.6737 -1.4751 1.6831 38dop C16 5114 1.625 5.114 3.488 -0.1710 -0.1516 -0.5699 38dop H27 5115 1.726 5.073 3.500 -0.3563 -0.3610 0.3788 38dop H28 5116 1.584 5.087 3.390 -1.1681 2.2995 -0.9135 38dop C15 5117 1.644 5.267 3.485 0.3827 -0.3388 -0.2246 38dop H25 5118 1.545 5.312 3.469 -0.1862 -1.0500 1.1488 38dop H26 5119 1.684 5.305 3.580 1.6695 -1.0900 -0.4439 38dop C14 5120 1.746 5.322 3.386 -0.4610 0.0539 -0.3002 38dop H23 5121 1.734 5.264 3.295 -1.3117 0.4261 -0.4295 38dop H24 5122 1.724 5.426 3.361 -2.3640 -0.9122 -3.0495 38dop C13 5123 1.895 5.300 3.434 0.3203 0.2298 -0.4350 38dop H21 5124 1.914 5.363 3.521 -3.0423 -0.6852 1.1355 38dop H22 5125 1.901 5.201 3.480 -0.8115 0.3586 0.0147 38dop C12 5126 1.992 5.313 3.320 0.9180 0.2725 0.0601 38dop H19 5127 1.954 5.307 3.218 3.5824 0.2489 -1.0328 38dop H20 5128 2.046 5.408 3.328 -1.4083 1.5728 1.7310 38dop C11 5129 2.105 5.210 3.319 0.2100 0.4208 0.0854 38dop H17 5130 2.193 5.240 3.263 0.6039 -1.5585 -0.4380 38dop H18 5131 2.141 5.200 3.422 0.0495 -0.2251 0.0893 38dop C10 5132 2.053 5.081 3.267 -0.2434 0.3085 -0.1744 38dop H16 5133 2.010 5.020 3.345 1.5253 1.0402 1.4482 38dop C9 5134 2.063 5.047 3.142 0.0637 0.6251 0.9867 38dop H15 5135 2.020 4.953 3.109 -0.7805 2.2066 -3.0035 38dop C8 5136 2.124 5.124 3.018 0.3101 0.1926 0.0386 38dop H13 5137 2.098 5.230 3.031 -0.2602 0.2875 -1.7263 38dop H14 5138 2.231 5.106 3.024 0.5325 1.7555 2.0523 38dop C7 5139 2.062 5.085 2.877 0.3104 -0.0553 0.2134 38dop H11 5140 2.088 4.981 2.858 1.0182 0.4981 -2.2554 38dop H12 5141 1.954 5.099 2.869 0.4173 1.0159 0.5099 38dop C6 5142 2.132 5.191 2.785 -0.3827 -0.5004 -0.4770 38dop H9 5143 2.096 5.291 2.807 0.7732 -0.3068 0.6852 38dop H10 5144 2.234 5.190 2.826 -1.2214 1.2209 1.8923 38dop C5 5145 2.126 5.153 2.635 0.0063 0.2780 -0.1802 38dop H7 5146 2.122 5.044 2.628 -0.5658 0.3624 -1.3605 38dop H8 5147 2.029 5.186 2.597 1.7228 3.4182 -2.2110 38dop C4 5148 2.237 5.217 2.549 -0.8279 0.5527 0.7969 38dop H5 5149 2.237 5.326 2.560 -1.8625 0.7966 -1.1741 38dop H6 5150 2.331 5.173 2.581 -1.1630 -1.1005 -0.3960 38dop C3 5151 2.217 5.181 2.395 0.4512 -0.0861 -0.5760 38dop H3 5152 2.191 5.075 2.384 -2.1957 0.5167 -0.6263 38dop H4 5153 2.133 5.234 2.351 0.6709 -0.4594 -1.4756 38dop C2 5154 2.343 5.203 2.305 -0.2866 -0.0389 -0.1832 38dop H1 5155 2.360 5.310 2.289 0.1521 0.0331 0.7288 38dop H2 5156 2.432 5.162 2.351 -0.7647 -2.1379 -1.0077 38dop C1 5157 2.326 5.143 2.164 -0.2949 0.2146 -0.1205 38dop O1 5158 2.426 5.140 2.095 0.0669 -0.0312 0.4278 38dop O7 5159 2.200 5.113 2.130 0.5243 -0.5918 -0.4261 38dop C26 5160 2.176 5.051 1.996 -0.4313 0.0458 -0.2249 38dop H50 5161 2.068 5.046 1.978 -0.9575 0.3212 2.4471 38dop H51 5162 2.230 5.114 1.924 1.6057 0.2897 1.4211 38dop C25 5163 2.243 4.915 1.990 -0.1146 -0.4168 0.1213 38dop C24 5164 2.235 4.853 1.848 0.1407 -0.1633 0.4522 38dop O4 5165 2.097 4.857 1.797 -0.2130 -0.3493 -0.3126 38dop P1 5166 2.049 4.783 1.668 0.3554 -0.3746 0.5869 38dop O2 5167 2.132 4.804 1.554 -0.4977 0.2620 -0.3588 38dop O3 5168 2.029 4.640 1.685 0.1711 0.0260 -0.3575 38dop O5 5169 1.907 4.855 1.646 -0.0976 0.0136 -0.2701 38dop C23 5170 1.844 4.848 1.523 -0.4477 0.9856 -0.2672 38dop C19 5171 1.705 4.908 1.538 -0.2120 -0.6986 -0.3662 38dop N1 5172 1.714 5.057 1.547 0.0207 -0.0253 0.1117 38dop C20 5173 1.752 5.105 1.681 -0.7827 -0.4594 0.4434 38dop H36 5174 1.752 5.214 1.681 1.9066 -0.3922 0.8180 38dop H37 5175 1.852 5.067 1.702 0.3369 1.5328 -0.9414 38dop H38 5176 1.676 5.068 1.749 -2.9088 2.2485 -0.2627 38dop C21 5177 1.578 5.111 1.505 0.3533 0.2131 0.4354 38dop H39 5178 1.582 5.220 1.510 -1.5768 0.3002 0.6436 38dop H40 5179 1.513 5.070 1.583 -0.2316 -3.6509 -1.8130 38dop H41 5180 1.558 5.076 1.404 -1.6718 -1.7436 1.4205 38dop C22 5181 1.809 5.115 1.446 0.1513 0.2251 -0.5381 38dop H42 5182 1.913 5.084 1.461 -0.3797 -0.7656 1.3710 38dop H43 5183 1.800 5.224 1.446 -1.3185 0.1841 2.1632 38dop H44 5184 1.765 5.073 1.356 -1.0928 -0.2558 0.2756 38dop H34 5185 1.646 4.881 1.451 -1.1883 0.1109 0.0271 38dop H35 5186 1.660 4.874 1.632 -3.0882 -2.3723 -2.1993 38dop H45 5187 1.912 4.894 1.452 -0.7952 0.9048 -0.6590 38dop H46 5188 1.822 4.745 1.493 0.9683 1.4400 -3.1686 38dop H47 5189 2.303 4.908 1.783 0.9512 -1.6921 -0.0290 38dop H48 5190 2.274 4.751 1.856 -2.6031 -1.2929 0.5997 38dop H49 5191 2.348 4.929 2.019 -0.4736 0.3669 1.1207 38dop O6 5192 2.166 4.835 2.081 -0.2345 0.7150 -0.1435 38dop C27 5193 2.206 4.720 2.138 -0.2528 -0.0231 0.0167 38dop O8 5194 2.317 4.682 2.122 -0.6119 -0.1423 0.0992 38dop C28 5195 2.113 4.647 2.229 0.8962 0.1841 0.4256 38dop H52 5196 2.115 4.538 2.229 -0.4933 0.1361 1.5184 38dop H53 5197 2.013 4.677 2.197 1.1635 3.6583 2.3733 38dop C29 5198 2.136 4.681 2.379 -0.4377 -0.1833 0.4431 38dop H54 5199 2.119 4.789 2.387 1.5608 0.3717 -1.5610 38dop H55 5200 2.237 4.658 2.413 -0.6580 -0.5012 0.8910 38dop C30 5201 2.033 4.626 2.466 0.8250 0.8953 0.0025 38dop H56 5202 2.016 4.520 2.446 1.2622 1.0738 -1.4758 38dop H57 5203 1.938 4.671 2.438 1.0502 0.2003 -2.0955 38dop C31 5204 2.055 4.654 2.622 -0.3123 -0.1428 0.2849 38dop H58 5205 2.085 4.758 2.635 -1.4912 0.0236 1.9494 38dop H59 5206 2.140 4.599 2.661 -0.9818 -1.2364 0.2700 38dop C32 5207 1.929 4.633 2.700 -0.3440 -0.2308 0.0727 38dop H60 5208 1.939 4.528 2.728 -0.4898 -0.2301 0.1293 38dop H61 5209 1.837 4.646 2.643 -0.4139 -0.6275 0.0887 38dop C33 5210 1.933 4.719 2.831 0.0184 0.3176 1.2958 38dop H62 5211 1.944 4.821 2.792 1.7520 -1.3204 -3.1929 38dop H63 5212 2.014 4.670 2.885 0.0128 -0.8314 0.3092 38dop C34 5213 1.811 4.704 2.926 -0.1743 -0.0734 -0.6286 38dop H64 5214 1.726 4.755 2.880 0.1333 2.7716 1.7104 38dop H65 5215 1.827 4.769 3.011 0.6098 -0.5541 -0.4004 38dop C35 5216 1.786 4.548 2.949 0.1371 -0.5133 0.2040 38dop H66 5217 1.869 4.479 2.938 -0.9760 -1.6088 -1.7953 38dop C36 5218 1.667 4.492 2.958 0.5622 0.8013 -0.3650 38dop H67 5219 1.657 4.384 2.968 1.0072 0.8254 0.3718 38dop C37 5220 1.538 4.566 2.960 -0.1126 0.1009 -0.3390 38dop H68 5221 1.483 4.524 2.875 0.5876 -2.4776 0.3791 38dop H69 5222 1.536 4.674 2.944 1.7248 0.1342 -0.5268 38dop C38 5223 1.452 4.540 3.078 -0.2202 0.2646 -0.1341 38dop H70 5224 1.423 4.435 3.087 0.5432 0.1783 2.0155 38dop H71 5225 1.364 4.602 3.057 0.2221 1.6713 1.7948 38dop C39 5226 1.512 4.598 3.213 -0.0601 0.1602 -0.0383 38dop H72 5227 1.552 4.697 3.194 -0.1857 0.0770 -0.7668 38dop H73 5228 1.587 4.532 3.258 -0.1631 -0.9236 -1.3870 38dop C40 5229 1.400 4.619 3.316 -0.2518 -0.6723 -0.0587 38dop H74 5230 1.314 4.660 3.262 -0.8041 -1.3368 0.3030 38dop H75 5231 1.436 4.702 3.378 1.3169 -0.2902 -1.4246 38dop C41 5232 1.360 4.491 3.390 -0.4018 0.8934 1.1138 38dop H76 5233 1.446 4.429 3.415 1.9034 3.1333 -0.7237 38dop H77 5234 1.304 4.422 3.326 1.3851 0.1476 0.2747 38dop C42 5235 1.267 4.512 3.507 0.0998 -0.0372 -0.1098 38dop H78 5236 1.217 4.419 3.538 0.6447 0.7343 3.5130 38dop H79 5237 1.182 4.572 3.473 -0.6623 -1.1013 -0.1509 38dop C43 5238 1.333 4.577 3.626 -0.0464 -0.3295 -0.2542 38dop H80 5239 1.413 4.645 3.594 -0.1867 -0.3822 -0.7281 38dop H81 5240 1.370 4.505 3.699 0.3247 2.5070 2.5784 38dop C44 5241 1.230 4.662 3.701 -0.5391 -0.2086 0.1200 38dop H82 5242 1.187 4.738 3.635 1.5167 0.8986 -0.0604 38dop H83 5243 1.276 4.720 3.781 1.2100 -1.6208 0.2097 38dop H84 5244 1.153 4.599 3.745 1.5244 -0.5958 3.5263 39dop C18 5245 3.096 3.675 2.318 0.6472 0.9131 0.2789 39dop H31 5246 3.016 3.734 2.364 0.2877 0.4746 0.2166 39dop H32 5247 3.068 3.591 2.254 2.4734 1.1796 -0.9613 39dop H33 5248 3.139 3.743 2.244 0.8878 -0.2408 -0.6649 39dop C17 5249 3.195 3.645 2.423 -0.1048 0.5279 -0.8878 39dop H29 5250 3.284 3.593 2.388 -1.6459 -2.8751 -0.2043 39dop H30 5251 3.228 3.742 2.458 -1.6713 0.2369 1.6733 39dop C16 5252 3.129 3.569 2.541 -0.0427 0.7250 0.1971 39dop H27 5253 3.052 3.638 2.576 0.4693 2.2173 -1.4831 39dop H28 5254 3.092 3.469 2.516 1.3616 -0.2767 1.8704 39dop C15 5255 3.222 3.543 2.663 0.0122 0.3986 0.0302 39dop H25 5256 3.291 3.462 2.638 1.0593 1.5491 -0.9676 39dop H26 5257 3.271 3.639 2.679 1.8601 -0.5720 0.4991 39dop C14 5258 3.146 3.510 2.792 0.0401 0.2315 -0.3537 39dop H23 5259 3.079 3.428 2.765 -0.0762 0.3586 -0.4513 39dop H24 5260 3.216 3.466 2.864 -1.2867 -1.4173 -0.0048 39dop C13 5261 3.062 3.616 2.863 0.0492 0.4880 0.6983 39dop H21 5262 3.121 3.707 2.870 1.1567 -0.1571 0.1473 39dop H22 5263 2.977 3.645 2.800 -1.9778 -1.1020 2.5520 39dop C12 5264 3.018 3.566 2.996 0.0391 0.2612 -0.5058 39dop H19 5265 2.970 3.468 2.990 -0.7527 0.5376 0.7737 39dop H20 5266 3.104 3.555 3.062 0.2815 -1.7775 -1.0744 39dop C11 5267 2.918 3.664 3.065 -0.3901 -0.7764 -0.0823 39dop H17 5268 2.819 3.666 3.018 -0.0325 1.3335 -0.8184 39dop H18 5269 2.901 3.622 3.165 0.4747 -0.0232 0.3958 39dop C10 5270 2.970 3.810 3.083 -0.0995 0.6838 1.1404 39dop H16 5271 3.075 3.804 3.112 0.8440 -0.3153 -2.0380 39dop C9 5272 2.911 3.924 3.044 0.2483 -0.1249 -0.5018 39dop H15 5273 2.974 4.013 3.040 0.8395 -0.4182 1.3541 39dop C8 5274 2.767 3.942 3.007 0.1843 -0.0948 0.9378 39dop H13 5275 2.710 3.851 3.032 0.1508 0.0448 1.3655 39dop H14 5276 2.733 4.021 3.073 0.8242 0.7837 0.2329 39dop C7 5277 2.762 3.987 2.859 -0.0738 0.1481 -0.0331 39dop H11 5278 2.662 4.024 2.836 -0.4945 -0.0622 1.3703 39dop H12 5279 2.827 4.075 2.848 -0.8154 0.3738 -3.5915 39dop C6 5280 2.796 3.880 2.758 -0.2545 0.1254 0.2387 39dop H9 5281 2.888 3.828 2.784 0.8286 -0.8898 -4.5615 39dop H10 5282 2.726 3.796 2.753 -0.9842 0.6020 1.8578 39dop C5 5283 2.811 3.935 2.615 -0.1693 0.0811 0.9538 39dop H7 5284 2.822 3.846 2.553 3.1070 -1.1584 3.0737 39dop H8 5285 2.728 3.996 2.579 1.1722 0.7060 -1.2635 39dop C4 5286 2.943 4.010 2.587 0.4703 -0.1619 -0.2586 39dop H5 5287 2.937 4.110 2.631 -2.0679 0.5054 -1.8842 39dop H6 5288 3.034 3.960 2.618 1.2710 1.5359 0.2356 39dop C3 5289 2.963 4.038 2.438 -0.3946 0.5846 -0.3842 39dop H3 5290 2.970 3.938 2.393 0.1456 0.0110 0.9173 39dop H4 5291 2.871 4.080 2.399 0.6177 2.4784 -0.8332 39dop C2 5292 3.082 4.130 2.409 0.0129 -0.1075 -1.0908 39dop H1 5293 3.068 4.221 2.467 4.0416 -0.5319 0.9146 39dop H2 5294 3.175 4.083 2.442 0.5460 -0.1271 -2.5091 39dop C1 5295 3.083 4.166 2.264 -0.2689 0.8383 0.4116 39dop O1 5296 3.067 4.085 2.173 0.8034 -0.1996 0.4086 39dop O7 5297 3.112 4.301 2.250 -0.1875 0.2489 0.3473 39dop C26 5298 3.143 4.353 2.116 0.2614 0.1857 -0.1907 39dop H50 5299 3.205 4.442 2.116 -0.7426 0.9136 -1.0611 39dop H51 5300 3.194 4.269 2.068 0.1357 -0.2952 0.5103 39dop C25 5301 3.016 4.392 2.048 0.6933 0.0978 -0.1245 39dop C24 5302 3.026 4.408 1.904 -0.5705 0.4969 -0.5474 39dop O4 5303 3.127 4.509 1.862 0.1451 0.0453 -0.0826 39dop P1 5304 3.133 4.542 1.707 -0.5007 -0.4730 -0.1228 39dop O2 5305 3.275 4.527 1.656 0.1132 0.3054 0.4076 39dop O3 5306 3.054 4.446 1.627 0.6380 0.3526 0.2820 39dop O5 5307 3.067 4.687 1.713 0.0902 -0.3743 -0.3306 39dop C23 5308 3.160 4.790 1.674 0.3706 0.3667 -0.5696 39dop C19 5309 3.088 4.924 1.679 -0.4061 0.3393 -0.1409 39dop N1 5310 3.167 5.038 1.622 -0.9794 -0.1004 -0.5356 39dop C20 5311 3.284 5.058 1.700 0.7209 0.2635 0.2860 39dop H36 5312 3.267 5.021 1.802 -1.9521 -3.0422 -1.1583 39dop H37 5313 3.311 5.163 1.698 -0.6202 0.6261 0.2564 39dop H38 5314 3.360 4.999 1.649 -2.5886 -4.3991 0.0074 39dop C21 5315 3.091 5.164 1.621 -0.3837 -0.2334 0.0716 39dop H39 5316 2.993 5.152 1.575 -1.7705 4.5297 1.2901 39dop H40 5317 3.149 5.245 1.577 -0.9848 0.4439 0.5000 39dop H41 5318 3.076 5.193 1.725 0.6419 -0.8152 0.3969 39dop C22 5319 3.203 5.011 1.484 0.4829 -0.2584 0.1766 39dop H42 5320 3.111 5.009 1.425 0.3446 0.5100 0.3641 39dop H43 5321 3.258 4.917 1.480 1.8035 0.4830 0.4528 39dop H44 5322 3.267 5.092 1.449 1.3367 -0.2165 1.7639 39dop H34 5323 2.995 4.917 1.623 -1.2263 -1.8823 1.3506 39dop H35 5324 3.059 4.944 1.782 -2.5122 -0.2019 -0.5738 39dop H45 5325 3.239 4.785 1.749 -1.4536 1.0746 1.5244 39dop H46 5326 3.203 4.771 1.576 -0.2385 0.9108 -0.9509 39dop H47 5327 3.059 4.309 1.874 -0.5547 0.0396 0.9155 39dop H48 5328 2.929 4.435 1.861 -0.4749 0.8047 -0.5767 39dop H49 5329 2.928 4.333 2.075 0.2555 -0.0095 -1.7184 39dop O6 5330 2.979 4.524 2.104 0.1193 -0.3171 0.6346 39dop C27 5331 2.852 4.573 2.091 -0.6649 1.1275 -0.6820 39dop O8 5332 2.769 4.537 2.012 0.8876 -0.2396 0.3194 39dop C28 5333 2.828 4.679 2.189 -0.5620 -0.1116 -0.0165 39dop H52 5334 2.806 4.778 2.150 -0.3966 -0.2954 -0.5832 39dop H53 5335 2.922 4.702 2.239 -0.5417 0.3316 -0.2581 39dop C29 5336 2.705 4.642 2.282 -0.1861 0.6833 -0.3620 39dop H54 5337 2.717 4.544 2.328 1.5297 0.2837 -1.5377 39dop H55 5338 2.614 4.632 2.223 -0.4841 1.8001 -0.1172 39dop C30 5339 2.693 4.751 2.391 -0.0361 0.4318 0.6034 39dop H56 5340 2.665 4.846 2.345 -1.5150 -0.6037 -0.7656 39dop H57 5341 2.775 4.750 2.463 0.7195 -1.9302 -0.1944 39dop C31 5342 2.584 4.707 2.484 -0.3722 0.2890 -0.4364 39dop H58 5343 2.615 4.614 2.534 0.2084 1.3640 1.3108 39dop H59 5344 2.505 4.682 2.413 -0.4222 0.0160 -0.2851 39dop C32 5345 2.537 4.818 2.591 0.0010 -0.1860 0.7734 39dop H60 5346 2.496 4.902 2.535 1.6838 0.7119 0.8516 39dop H61 5347 2.628 4.851 2.641 0.7693 0.0212 -0.7029 39dop C33 5348 2.445 4.757 2.688 0.3889 -0.0114 -0.0130 39dop H62 5349 2.477 4.667 2.740 -0.4425 -1.6165 -2.1002 39dop H63 5350 2.353 4.728 2.637 -0.8285 0.5021 1.7983 39dop C34 5351 2.412 4.868 2.784 0.5804 0.0346 -0.2804 39dop H64 5352 2.389 4.962 2.733 -1.6553 -0.3169 -0.0420 39dop H65 5353 2.501 4.891 2.843 0.8681 -1.0684 -0.2776 39dop C35 5354 2.294 4.820 2.870 0.3304 0.7417 -1.0282 39dop H66 5355 2.199 4.835 2.819 0.4576 0.5412 -1.3260 39dop C36 5356 2.303 4.759 2.990 -0.9788 -0.1945 -0.3622 39dop H67 5357 2.221 4.725 3.053 0.0652 0.3784 1.3810 39dop C37 5358 2.441 4.723 3.054 -0.2182 -0.0620 -0.4146 39dop H68 5359 2.507 4.697 2.971 -0.6064 -1.4203 -0.3139 39dop H69 5360 2.438 4.627 3.106 0.6883 0.4396 0.6206 39dop C38 5361 2.494 4.841 3.148 0.2525 -0.2899 -0.4958 39dop H70 5362 2.419 4.873 3.221 -0.3181 1.0746 -1.6284 39dop H71 5363 2.516 4.931 3.090 -2.5493 1.4820 0.9789 39dop C39 5364 2.617 4.787 3.225 0.5662 -0.3760 0.3961 39dop H72 5365 2.696 4.766 3.153 -0.9679 -0.2735 -1.4039 39dop H73 5366 2.602 4.686 3.263 2.6765 -0.8698 0.0484 39dop C40 5367 2.664 4.888 3.338 1.0335 0.4635 0.5088 39dop H74 5368 2.590 4.894 3.418 0.0950 1.2600 -0.3901 39dop H75 5369 2.674 4.988 3.295 2.1455 -0.1166 -0.6508 39dop C41 5370 2.808 4.847 3.391 -0.0466 0.0033 -0.0161 39dop H76 5371 2.812 4.739 3.408 1.7195 -0.1962 -1.4768 39dop H77 5372 2.828 4.892 3.488 1.6544 0.9997 -0.7933 39dop C42 5373 2.920 4.895 3.302 0.1129 -0.2759 -0.2242 39dop H78 5374 2.921 5.005 3.307 0.8093 -0.2408 -1.0593 39dop H79 5375 2.912 4.865 3.198 -1.3069 1.5519 -0.7077 39dop C43 5376 3.056 4.840 3.356 0.8748 0.1545 -0.0486 39dop H80 5377 3.039 4.741 3.398 -0.1228 0.5722 0.5751 39dop H81 5378 3.086 4.904 3.440 -0.8959 1.5168 -0.3854 39dop C44 5379 3.142 4.833 3.233 0.6109 -0.0832 -0.8992 39dop H82 5380 3.120 4.752 3.164 1.0052 0.1554 -1.3087 39dop H83 5381 3.239 4.810 3.278 1.1362 0.2418 -1.8529 39dop H84 5382 3.163 4.929 3.186 3.7935 1.0860 2.4027 40dop C18 5383 3.214 0.530 3.674 0.0303 -0.0398 0.0504 40dop H31 5384 3.226 0.456 3.754 -4.3305 -0.6920 0.3241 40dop H32 5385 3.118 0.572 3.703 0.2170 -0.5861 1.5461 40dop H33 5386 3.283 0.614 3.679 3.0769 -2.3981 1.5628 40dop C17 5387 3.196 0.467 3.535 0.6487 -0.4796 -0.1715 40dop H29 5388 3.123 0.386 3.542 1.1479 -0.8816 0.6227 40dop H30 5389 3.159 0.546 3.470 -0.4591 0.0549 1.0455 40dop C16 5390 3.321 0.407 3.480 -0.1583 -0.6982 -0.0030 40dop H27 5391 3.392 0.485 3.449 -0.4463 -0.6222 -0.4768 40dop H28 5392 3.371 0.350 3.558 -0.4576 -0.3947 0.4154 40dop C15 5393 3.289 0.314 3.359 -0.3412 0.2969 0.1351 40dop H25 5394 3.241 0.220 3.389 0.1093 0.0959 0.2328 40dop H26 5395 3.213 0.358 3.294 -0.4983 0.1687 0.2315 40dop C14 5396 3.406 0.279 3.262 -0.4846 -0.2217 -0.0863 40dop H23 5397 3.470 0.367 3.253 -0.0056 -0.6748 -1.3925 40dop H24 5398 3.468 0.209 3.319 -0.5138 1.0424 1.5608 40dop C13 5399 3.363 0.210 3.129 0.3030 -0.4496 0.3300 40dop H21 5400 3.457 0.183 3.080 0.7609 2.3241 -0.4729 40dop H22 5401 3.303 0.120 3.144 0.2298 -0.3853 0.4203 40dop C12 5402 3.293 0.300 3.028 -0.2533 -0.0357 0.4082 40dop H19 5403 3.209 0.347 3.079 0.5341 0.6453 1.1116 40dop H20 5404 3.356 0.386 3.005 -1.9686 1.8648 2.3679 40dop C11 5405 3.247 0.222 2.900 -0.5674 0.7955 -0.9739 40dop H17 5406 3.327 0.211 2.827 0.3289 3.8303 -0.5987 40dop H18 5407 3.209 0.123 2.926 1.5481 -0.0429 -0.8739 40dop C10 5408 3.140 0.292 2.828 -0.3114 0.0097 0.5038 40dop H16 5409 3.043 0.245 2.837 -0.4108 0.3308 1.1700 40dop C9 5410 3.156 0.397 2.756 -0.2027 -0.9561 0.0319 40dop H15 5411 3.070 0.443 2.708 0.2602 0.9653 0.9325 40dop C8 5412 3.290 0.459 2.716 1.2009 0.5620 0.0494 40dop H13 5413 3.277 0.567 2.720 -0.7569 0.3215 1.3452 40dop H14 5414 3.355 0.435 2.800 0.3670 0.7624 0.7610 40dop C7 5415 3.334 0.405 2.579 0.3318 -0.2285 -0.3316 40dop H11 5416 3.432 0.443 2.551 2.1118 -3.0205 1.5591 40dop H12 5417 3.346 0.296 2.578 -0.5444 -0.3687 1.1480 40dop C6 5418 3.230 0.442 2.472 -0.4734 0.7575 -0.2879 40dop H9 5419 3.163 0.357 2.458 1.8233 -1.2136 0.0104 40dop H10 5420 3.164 0.523 2.503 -1.1212 -0.2476 1.0737 40dop C5 5421 3.294 0.468 2.332 -0.2898 0.2465 0.2434 40dop H7 5422 3.373 0.392 2.323 -0.4356 -0.2004 2.1950 40dop H8 5423 3.225 0.447 2.251 1.7215 -2.4869 -0.9434 40dop C4 5424 3.348 0.611 2.311 0.5037 0.0081 -0.4770 40dop H5 5425 3.268 0.684 2.328 0.5324 -0.2630 0.9464 40dop H6 5426 3.424 0.635 2.385 0.3115 0.6158 -0.4665 40dop C3 5427 3.411 0.637 2.174 -0.1870 -0.7913 0.0560 40dop H3 5428 3.332 0.642 2.098 0.5152 1.6065 -0.6127 40dop H4 5429 3.442 0.742 2.177 1.3138 -1.1932 -0.3871 40dop C2 5430 3.523 0.539 2.134 0.2010 -0.3998 -0.0447 40dop H1 5431 3.603 0.535 2.208 -1.0839 -0.4758 1.3914 40dop H2 5432 3.482 0.438 2.141 0.0167 -0.2476 1.2686 40dop C1 5433 3.576 0.563 1.996 -0.0877 0.2871 -0.1787 40dop O1 5434 3.539 0.659 1.927 0.1801 0.5477 0.8360 40dop O7 5435 3.670 0.471 1.958 0.0930 -0.1230 0.6745 40dop C26 5436 3.751 0.495 1.838 0.0385 0.8865 0.2357 40dop H50 5437 3.793 0.400 1.802 0.4612 0.7863 0.9831 40dop H51 5438 3.685 0.541 1.763 1.3888 0.4422 -1.2962 40dop C25 5439 3.861 0.594 1.881 -0.0039 1.2822 -0.3257 40dop C24 5440 3.924 0.672 1.764 -0.4432 -0.7029 -0.0023 40dop O4 5441 4.003 0.580 1.686 0.1569 -0.2970 -0.3830 40dop P1 5442 3.937 0.527 1.549 0.2254 0.4156 0.4831 40dop O2 5443 3.949 0.382 1.544 0.1268 0.0680 -0.4138 40dop O3 5444 3.795 0.555 1.520 0.0910 0.0734 0.4365 40dop O5 5445 4.029 0.590 1.441 -0.1476 -0.0014 0.0250 40dop C23 5446 4.023 0.730 1.413 0.0501 -0.0128 -0.5740 40dop C19 5447 4.134 0.755 1.306 -0.1450 -0.0524 0.0547 40dop N1 5448 4.109 0.693 1.171 -0.1943 0.1471 -0.3099 40dop C20 5449 3.991 0.766 1.103 -0.5752 0.0471 0.8055 40dop H36 5450 3.908 0.745 1.170 -0.8600 -0.1644 0.3930 40dop H37 5451 3.981 0.725 1.002 1.5397 1.9251 -0.2706 40dop H38 5452 4.010 0.873 1.100 0.0181 -0.0451 1.1196 40dop C21 5453 4.064 0.548 1.174 0.4969 -1.1435 0.5788 40dop H39 5454 4.125 0.482 1.235 -0.1848 -2.0574 0.3012 40dop H40 5455 4.076 0.524 1.068 -0.9000 -1.5196 0.4925 40dop H41 5456 3.959 0.546 1.205 0.5720 2.1824 1.4037 40dop C22 5457 4.243 0.701 1.096 0.1526 -0.5932 0.8511 40dop H42 5458 4.217 0.657 1.000 -1.3192 -3.4289 2.4170 40dop H43 5459 4.319 0.642 1.148 -1.3726 -0.7781 2.9985 40dop H44 5460 4.261 0.808 1.087 -2.8481 -0.1703 -2.0231 40dop H34 5461 4.153 0.860 1.285 0.4647 -0.3995 -1.2046 40dop H35 5462 4.234 0.717 1.329 0.4876 -0.0385 -2.4329 40dop H45 5463 3.927 0.747 1.364 0.2927 -0.1108 -1.0880 40dop H46 5464 4.030 0.794 1.501 0.3350 -1.7487 0.7367 40dop H47 5465 3.851 0.730 1.706 -0.5629 -1.3968 -0.5610 40dop H48 5466 3.987 0.751 1.806 -0.6810 -0.1359 -0.6923 40dop H49 5467 3.822 0.663 1.956 1.4268 0.5526 1.1554 40dop O6 5468 3.967 0.524 1.952 -0.2071 0.1426 0.0879 40dop C27 5469 4.045 0.597 2.038 0.0467 0.5306 0.2542 40dop O8 5470 4.035 0.717 2.048 0.4821 0.7268 0.8949 40dop C28 5471 4.141 0.511 2.114 0.1998 1.0011 0.8496 40dop H52 5472 4.233 0.492 2.058 0.3884 -2.6439 2.1394 40dop H53 5473 4.098 0.411 2.122 0.5112 0.3194 -3.5700 40dop C29 5474 4.177 0.574 2.249 -0.3502 0.4827 0.2210 40dop H54 5475 4.088 0.600 2.306 -1.2708 2.8825 -2.1082 40dop H55 5476 4.221 0.671 2.227 0.9334 0.0830 0.9317 40dop C30 5477 4.288 0.490 2.322 0.2253 0.5683 -0.5054 40dop H56 5478 4.380 0.493 2.263 1.6942 1.7109 1.6692 40dop H57 5479 4.251 0.387 2.319 -1.0018 1.0269 -2.0201 40dop C31 5480 4.323 0.535 2.467 -1.0436 0.7542 -0.4214 40dop H58 5481 4.328 0.644 2.465 -1.9188 0.9316 2.3457 40dop H59 5482 4.422 0.499 2.497 0.6254 3.8484 -1.7415 40dop C32 5483 4.209 0.509 2.571 -0.2251 0.2079 0.2717 40dop H60 5484 4.181 0.404 2.571 -4.4210 1.1443 2.0741 40dop H61 5485 4.116 0.551 2.532 -0.6199 -0.1342 0.8303 40dop C33 5486 4.235 0.558 2.711 0.5453 0.0910 -0.8194 40dop H62 5487 4.240 0.666 2.702 2.3496 0.1249 0.1540 40dop H63 5488 4.335 0.532 2.748 1.0734 1.0550 -1.5401 40dop C34 5489 4.143 0.518 2.821 0.8366 -0.4703 -0.2668 40dop H64 5490 4.038 0.533 2.795 -0.4704 -3.5249 2.4583 40dop H65 5491 4.169 0.587 2.903 0.0403 -0.2707 -0.1690 40dop C35 5492 4.146 0.373 2.856 -0.3424 -0.1292 0.6562 40dop H66 5493 4.099 0.307 2.783 0.1068 -0.7089 0.8858 40dop C36 5494 4.206 0.327 2.967 0.0229 -0.1592 -0.0281 40dop H67 5495 4.212 0.219 2.979 -0.1292 -0.3769 -1.6285 40dop C37 5496 4.267 0.410 3.085 -0.2153 0.3611 -0.8470 40dop H68 5497 4.253 0.517 3.073 0.1762 0.5628 0.3681 40dop H69 5498 4.376 0.405 3.080 -0.2420 0.0182 -1.1246 40dop C38 5499 4.215 0.365 3.221 -0.1965 -0.1304 -0.3929 40dop H70 5500 4.244 0.266 3.256 -0.9809 -0.2125 0.0496 40dop H71 5501 4.106 0.370 3.227 -0.2692 2.2330 -2.2497 40dop C39 5502 4.273 0.455 3.336 0.2749 0.7798 0.1495 40dop H72 5503 4.238 0.423 3.434 -0.4549 0.9476 -0.0478 40dop H73 5504 4.231 0.556 3.330 -0.8066 0.3845 0.8554 40dop C40 5505 4.434 0.456 3.350 0.2427 -0.0721 -0.0093 40dop H74 5506 4.469 0.513 3.436 -1.4341 -0.3041 0.8870 40dop H75 5507 4.479 0.512 3.268 -0.5741 -0.6725 -0.8920 40dop C41 5508 4.508 0.315 3.347 0.1283 -0.6906 -0.3828 40dop H76 5509 4.478 0.252 3.263 -0.0091 0.4808 -1.2423 40dop H77 5510 4.476 0.256 3.433 -0.2770 -1.0215 -0.7607 40dop C42 5511 4.658 0.323 3.358 -0.0126 0.1768 0.1390 40dop H78 5512 4.684 0.349 3.461 -0.6695 -0.8759 0.5826 40dop H79 5513 4.701 0.400 3.293 0.1402 -1.0686 -1.2839 40dop C43 5514 4.728 0.186 3.328 0.3157 -0.0214 -0.7676 40dop H80 5515 4.679 0.127 3.251 0.4556 -0.9617 -0.1557 40dop H81 5516 4.726 0.123 3.417 2.7597 1.6954 0.6425 40dop C44 5517 4.870 0.197 3.291 -0.4363 0.7596 -0.1088 40dop H82 5518 4.916 0.099 3.298 1.4551 1.5421 -1.0091 40dop H83 5519 4.923 0.274 3.347 1.2672 0.8745 -1.8024 40dop H84 5520 4.875 0.236 3.189 0.0269 0.3584 -0.2463 41dop C18 5521 3.908 1.266 3.347 -0.0480 -0.7428 0.0175 41dop H31 5522 3.851 1.296 3.435 -0.0153 1.9418 -0.7859 41dop H32 5523 3.851 1.299 3.260 1.5672 0.5388 -0.5997 41dop H33 5524 4.003 1.320 3.350 -0.2782 -0.2835 -0.7198 41dop C17 5525 3.934 1.113 3.351 0.7976 -1.1976 0.3998 41dop H29 5526 3.947 1.089 3.456 -0.6667 0.2570 0.9499 41dop H30 5527 3.854 1.050 3.311 1.0003 -1.4045 0.3185 41dop C16 5528 4.066 1.088 3.272 -0.0341 0.0527 0.2912 41dop H27 5529 4.059 1.136 3.174 0.5088 0.8429 0.6235 41dop H28 5530 4.153 1.118 3.331 -0.9222 -1.2919 2.4158 41dop C15 5531 4.080 0.939 3.241 -0.0033 -0.1680 -0.6431 41dop H25 5532 4.061 0.888 3.336 -1.3633 2.9261 0.8813 41dop H26 5533 3.997 0.919 3.172 0.8934 -1.4856 -1.3758 41dop C14 5534 4.211 0.896 3.170 0.0985 0.5272 -0.0973 41dop H23 5535 4.203 0.789 3.152 -0.7308 0.6014 -0.1943 41dop H24 5536 4.225 0.939 3.070 -2.5969 -1.9542 -1.6677 41dop C13 5537 4.334 0.914 3.265 0.1216 0.2652 -0.2563 41dop H21 5538 4.348 1.018 3.295 -2.3868 0.2531 1.2403 41dop H22 5539 4.319 0.854 3.356 -2.8749 -0.2176 -0.9543 41dop C12 5540 4.460 0.865 3.200 -0.3016 -0.6961 -0.2996 41dop H19 5541 4.458 0.756 3.191 -0.7036 -0.5118 -3.6135 41dop H20 5542 4.468 0.903 3.098 -0.2539 1.6180 0.5193 41dop C11 5543 4.590 0.898 3.287 -0.0610 -0.1199 -0.1041 41dop H17 5544 4.581 1.000 3.324 -1.8077 -0.6251 0.9459 41dop H18 5545 4.594 0.839 3.379 1.1766 0.0702 -0.0113 41dop C10 5546 4.708 0.862 3.200 0.0494 -0.9362 -0.2306 41dop H16 5547 4.724 0.923 3.112 -1.0135 1.0944 0.8936 41dop C9 5548 4.793 0.763 3.227 0.4463 -0.0580 0.7585 41dop H15 5549 4.776 0.707 3.318 -2.0556 -0.4336 0.1134 41dop C8 5550 4.912 0.720 3.144 -0.0851 0.1990 0.0699 41dop H13 5551 4.959 0.625 3.171 0.5488 0.9806 1.8398 41dop H14 5552 4.869 0.706 3.045 -1.4498 2.3926 0.2829 41dop C7 5553 5.015 0.830 3.126 -0.3133 -0.4959 -0.2922 41dop H11 5554 4.974 0.913 3.066 0.7517 -1.1668 -2.0210 41dop H12 5555 5.045 0.874 3.221 0.6039 -0.8601 -0.4065 41dop C6 5556 5.135 0.785 3.045 0.2468 0.0175 -0.0402 41dop H9 5557 5.225 0.844 3.061 1.4277 -1.7840 0.3377 41dop H10 5558 5.160 0.683 3.075 2.0130 0.4034 -0.0937 41dop C5 5559 5.113 0.812 2.893 0.3591 0.1001 -0.0781 41dop H7 5560 5.028 0.748 2.867 -1.1489 2.4329 -1.1277 41dop H8 5561 5.082 0.915 2.879 -2.5566 -0.2958 2.3420 41dop C4 5562 5.227 0.775 2.794 -0.0517 0.9375 0.1627 41dop H5 5563 5.314 0.841 2.804 0.0176 0.8771 -0.0626 41dop H6 5564 5.271 0.679 2.823 0.8681 2.0968 2.9831 41dop C3 5565 5.183 0.771 2.643 -0.0429 -0.4952 -0.8363 41dop H3 5566 5.116 0.687 2.626 -0.0069 -0.8199 0.5594 41dop H4 5567 5.125 0.861 2.620 0.8180 0.0346 -1.0138 41dop C2 5568 5.312 0.759 2.550 1.2438 0.1243 -0.6326 41dop H1 5569 5.387 0.834 2.577 0.0730 1.7210 -1.6025 41dop H2 5570 5.356 0.660 2.558 -2.1758 -1.4732 0.1081 41dop C1 5571 5.264 0.785 2.409 -0.3865 0.2926 0.2731 41dop O1 5572 5.177 0.716 2.359 -0.3960 0.0923 0.4640 41dop O7 5573 5.315 0.897 2.357 -0.2854 0.0924 -0.3246 41dop C26 5574 5.291 0.915 2.218 -0.0231 -0.9218 -0.0474 41dop H50 5575 5.362 0.858 2.158 -1.1854 -3.0319 0.4860 41dop H51 5576 5.188 0.883 2.200 -0.0257 -1.0572 0.2176 41dop C25 5577 5.290 1.068 2.196 0.2754 0.6485 0.0902 41dop C24 5578 5.229 1.099 2.047 0.3471 0.5149 -0.5064 41dop O4 5579 5.203 1.248 2.040 -0.0775 -0.3965 -0.0283 41dop P1 5580 5.157 1.302 1.897 -0.0949 -0.1056 -0.1011 41dop O2 5581 5.009 1.270 1.874 -0.6576 -0.0815 -0.2487 41dop O3 5582 5.169 1.448 1.899 0.3397 -0.1531 -0.4991 41dop O5 5583 5.268 1.248 1.798 -0.1545 0.0520 -0.2083 41dop C23 5584 5.260 1.281 1.658 -0.0770 0.6091 0.5937 41dop C19 5585 5.362 1.200 1.567 -0.6030 -0.5147 -0.3775 41dop N1 5586 5.501 1.253 1.548 0.0055 0.1364 0.2885 41dop C20 5587 5.554 1.257 1.689 0.2980 -0.2104 0.0394 41dop H36 5588 5.562 1.157 1.732 -1.0459 -0.8460 -1.1237 41dop H37 5589 5.498 1.326 1.753 2.3863 0.0344 1.7231 41dop H38 5590 5.656 1.293 1.673 0.2558 0.3596 1.0073 41dop C21 5591 5.506 1.385 1.490 0.6032 -0.0579 0.5795 41dop H39 5592 5.464 1.373 1.390 1.2035 -0.2931 0.3496 41dop H40 5593 5.606 1.428 1.490 -0.3126 2.2123 0.4843 41dop H41 5594 5.446 1.440 1.562 0.2756 -2.2817 2.0947 41dop C22 5595 5.576 1.143 1.474 -0.1535 -0.5757 0.2485 41dop H42 5596 5.677 1.182 1.461 -0.3912 -0.2265 -0.5940 41dop H43 5597 5.524 1.131 1.379 0.1092 1.4457 -0.2070 41dop H44 5598 5.582 1.060 1.544 1.6284 -0.4547 0.3010 41dop H34 5599 5.360 1.095 1.598 -0.5081 -0.0941 1.1293 41dop H35 5600 5.315 1.196 1.469 -0.7510 -0.7224 -0.2984 41dop H45 5601 5.161 1.242 1.633 -0.3972 0.8990 1.3733 41dop H46 5602 5.256 1.386 1.629 0.3598 0.1608 -1.1676 41dop H47 5603 5.301 1.071 1.970 1.2178 0.3672 0.3464 41dop H48 5604 5.132 1.050 2.035 0.8466 -0.7080 0.3263 41dop H49 5605 5.231 1.127 2.267 -0.6273 0.3148 -0.3691 41dop O6 5606 5.424 1.123 2.214 0.1688 -0.2588 -0.1487 41dop C27 5607 5.534 1.098 2.136 -0.2348 -0.0907 0.6416 41dop O8 5608 5.534 1.026 2.039 -0.2072 0.4956 0.1169 41dop C28 5609 5.662 1.170 2.185 -0.3998 0.7324 0.5569 41dop H52 5610 5.633 1.252 2.251 -0.9649 0.5536 0.5357 41dop H53 5611 5.700 1.208 2.090 -0.6397 1.2631 0.6698 41dop C29 5612 5.755 1.066 2.249 0.3884 -0.5279 0.1775 41dop H54 5613 5.785 1.001 2.167 -3.0322 -1.1484 -0.7304 41dop H55 5614 5.693 1.013 2.322 -1.8687 1.3404 -0.2449 41dop C30 5615 5.877 1.138 2.323 -0.3352 -0.4024 0.4154 41dop H56 5616 5.849 1.205 2.405 0.4432 1.2982 -0.6369 41dop H57 5617 5.940 1.197 2.256 -0.3538 2.2607 2.5409 41dop C31 5618 5.975 1.041 2.387 0.2000 -0.0257 -0.9899 41dop H58 5619 6.010 0.973 2.309 1.5843 -1.8063 1.0808 41dop H59 5620 5.923 0.982 2.463 2.0282 -0.3949 0.0188 41dop C32 5621 6.097 1.096 2.460 0.5319 -0.0966 -0.0092 41dop H60 5622 6.167 1.128 2.382 1.4579 -1.8069 0.0710 41dop H61 5623 6.147 1.017 2.516 -1.1001 -0.5482 0.8929 41dop C33 5624 6.074 1.202 2.579 -0.1936 0.7547 -0.3936 41dop H62 5625 6.110 1.170 2.677 -4.2148 -0.0308 1.0688 41dop H63 5626 5.966 1.202 2.596 -0.3574 -0.0556 -1.3068 41dop C34 5627 6.127 1.345 2.556 -0.3915 0.3470 0.2680 41dop H64 5628 6.066 1.412 2.617 -1.7376 0.0021 -0.6599 41dop H65 5629 6.114 1.368 2.450 -0.4838 -1.4800 -0.1398 41dop C35 5630 6.275 1.366 2.583 -0.1783 0.2440 -0.2471 41dop H66 5631 6.340 1.310 2.516 -0.8149 0.5055 -1.0998 41dop C36 5632 6.329 1.458 2.670 0.2010 0.4317 -0.7410 41dop H67 5633 6.436 1.470 2.676 0.6266 -1.8188 -2.4563 41dop C37 5634 6.244 1.544 2.770 -0.5190 0.5999 -0.0106 41dop H68 5635 6.162 1.605 2.733 -3.0670 -1.1318 2.3843 41dop H69 5636 6.305 1.623 2.814 -0.0174 0.1379 0.1475 41dop C38 5637 6.195 1.466 2.890 -0.5949 0.0608 0.0377 41dop H70 5638 6.271 1.396 2.925 1.0710 1.5269 -0.5218 41dop H71 5639 6.104 1.415 2.857 0.1915 -0.1733 -1.9207 41dop C39 5640 6.166 1.563 3.002 -0.3729 -1.5597 -0.7132 41dop H72 5641 6.121 1.650 2.956 0.4630 -0.6580 0.1267 41dop H73 5642 6.256 1.603 3.050 -2.0165 0.6391 0.6762 41dop C40 5643 6.071 1.502 3.111 -0.2599 0.3210 0.3670 41dop H74 5644 5.982 1.461 3.062 0.7336 -0.8786 -0.4802 41dop H75 5645 6.029 1.579 3.176 -1.3435 0.4638 -0.4778 41dop C41 5646 6.155 1.406 3.209 -0.2956 0.7488 0.5066 41dop H76 5647 6.209 1.330 3.153 0.8507 0.0285 2.4897 41dop H77 5648 6.092 1.354 3.282 -0.2372 0.8754 0.6460 41dop C42 5649 6.255 1.484 3.293 -0.5426 -0.1790 0.4681 41dop H78 5650 6.212 1.577 3.331 1.1535 2.1008 -2.6703 41dop H79 5651 6.338 1.517 3.229 -1.4677 1.3967 0.0250 41dop C43 5652 6.315 1.399 3.408 -0.1240 0.6463 -0.0497 41dop H80 5653 6.419 1.429 3.415 0.0069 0.4025 -0.8750 41dop H81 5654 6.314 1.291 3.392 1.7126 0.2271 2.2022 41dop C44 5655 6.235 1.435 3.532 0.3664 -0.0240 -0.2378 41dop H82 5656 6.230 1.542 3.552 0.1976 0.2548 -1.6515 41dop H83 5657 6.287 1.395 3.619 1.5371 2.5949 0.3589 41dop H84 5658 6.136 1.389 3.535 0.0153 0.5652 -1.8011 42dop C18 5659 0.492 1.796 2.078 0.3877 0.0129 -0.3940 42dop H31 5660 0.582 1.823 2.134 0.4313 -0.4115 -0.2489 42dop H32 5661 0.417 1.870 2.108 -0.4931 -1.4023 1.0831 42dop H33 5662 0.505 1.800 1.970 -1.4544 0.7871 -0.6206 42dop C17 5663 0.447 1.653 2.117 -0.2137 -0.0566 0.2984 42dop H29 5664 0.353 1.637 2.063 1.0220 -0.1413 -1.9615 42dop H30 5665 0.515 1.577 2.078 -0.5682 0.4840 -1.4496 42dop C16 5666 0.435 1.624 2.270 0.8244 -0.4116 -0.7774 42dop H27 5667 0.526 1.667 2.312 -0.1832 1.0037 0.0193 42dop H28 5668 0.349 1.674 2.314 1.1639 -1.3659 1.0955 42dop C15 5669 0.431 1.478 2.309 -0.0539 0.0471 -0.2385 42dop H25 5670 0.353 1.422 2.256 0.1779 -1.0985 0.5913 42dop H26 5671 0.522 1.421 2.287 -0.1784 -0.0792 -0.4280 42dop C14 5672 0.403 1.448 2.462 -0.4159 0.0578 0.1885 42dop H23 5673 0.469 1.510 2.522 2.2878 -0.3024 -2.1676 42dop H24 5674 0.301 1.472 2.495 -0.5014 -1.5776 1.2510 42dop C13 5675 0.443 1.302 2.494 -0.2126 0.0072 -0.4059 42dop H21 5676 0.366 1.246 2.442 -0.9156 0.4064 0.1819 42dop H22 5677 0.544 1.278 2.460 0.2395 0.8894 0.2526 42dop C12 5678 0.435 1.283 2.646 -0.3313 -0.0667 -0.1950 42dop H19 5679 0.517 1.331 2.699 0.1562 -1.1142 0.0106 42dop H20 5680 0.342 1.327 2.684 -0.2265 0.3999 -0.4637 42dop C11 5681 0.425 1.131 2.681 -1.1797 0.2187 0.5174 42dop H17 5682 0.332 1.093 2.637 0.1248 -0.2658 -2.0406 42dop H18 5683 0.508 1.084 2.628 0.7609 3.0317 0.8700 42dop C10 5684 0.435 1.128 2.830 -0.2302 -0.3406 0.2016 42dop H16 5685 0.336 1.122 2.874 -1.2405 -2.9139 -2.0926 42dop C9 5686 0.543 1.137 2.906 -0.3766 0.2435 0.6171 42dop H15 5687 0.522 1.161 3.009 -0.6832 0.9290 0.4060 42dop C8 5688 0.680 1.143 2.846 0.0563 -0.2473 -0.2615 42dop H13 5689 0.680 1.186 2.745 -2.5596 1.9353 0.5493 42dop H14 5690 0.746 1.205 2.907 -0.3392 -1.4642 1.4825 42dop C7 5691 0.742 1.001 2.818 -0.1319 -0.6576 -0.2489 42dop H11 5692 0.771 0.954 2.912 -1.8013 2.1253 1.7939 42dop H12 5693 0.670 0.923 2.793 -0.9795 -0.2356 0.8274 42dop C6 5694 0.862 1.004 2.721 -0.4768 0.6882 0.9158 42dop H9 5695 0.837 1.055 2.628 2.0496 1.3422 0.5006 42dop H10 5696 0.937 1.070 2.766 -0.1691 0.9310 0.0587 42dop C5 5697 0.931 0.865 2.706 -0.1295 0.0728 -0.7323 42dop H7 5698 1.022 0.864 2.647 -0.4662 1.0579 -1.2803 42dop H8 5699 0.967 0.834 2.805 1.0242 1.0297 -0.8404 42dop C4 5700 0.853 0.742 2.651 -0.0691 -0.9857 -0.1004 42dop H5 5701 0.924 0.660 2.661 0.5128 -0.3136 1.5815 42dop H6 5702 0.771 0.706 2.714 -1.2593 2.3653 0.4383 42dop C3 5703 0.812 0.754 2.508 0.1646 -0.2438 -0.2102 42dop H3 5704 0.742 0.837 2.503 -0.2125 -0.5766 -4.6376 42dop H4 5705 0.897 0.789 2.448 -1.2304 2.8872 -0.5389 42dop C2 5706 0.752 0.627 2.449 0.7378 -0.2185 0.2691 42dop H1 5707 0.828 0.549 2.450 0.3143 -0.6478 -0.3113 42dop H2 5708 0.672 0.597 2.517 0.9538 0.6419 0.9198 42dop C1 5709 0.699 0.639 2.301 -0.1241 -0.8790 0.0161 42dop O1 5710 0.717 0.732 2.227 -0.6662 0.0556 -0.1999 42dop O7 5711 0.628 0.531 2.275 -0.2822 -0.1236 -0.3613 42dop C26 5712 0.578 0.503 2.142 0.7939 0.2728 -0.5574 42dop H50 5713 0.504 0.424 2.157 0.8673 0.4348 0.7596 42dop H51 5714 0.523 0.592 2.109 -0.2202 0.8355 2.3044 42dop C25 5715 0.696 0.461 2.051 -0.1284 0.3936 0.4268 42dop C24 5716 0.636 0.470 1.905 -0.5026 1.0491 -0.4592 42dop O4 5717 0.745 0.455 1.818 -0.1531 -0.5315 0.3722 42dop P1 5718 0.733 0.387 1.680 0.0148 0.5553 -0.2509 42dop O2 5719 0.833 0.278 1.656 0.0150 -0.5916 0.4398 42dop O3 5720 0.593 0.334 1.654 0.7037 0.3601 -0.1268 42dop O5 5721 0.749 0.507 1.588 -0.2578 0.3749 0.7554 42dop C23 5722 0.648 0.606 1.579 -0.3325 0.5688 -0.9452 42dop C19 5723 0.680 0.712 1.474 0.1490 -0.2407 0.3185 42dop N1 5724 0.627 0.687 1.332 -0.0767 -0.0989 -0.0641 42dop C20 5725 0.718 0.757 1.233 -0.7764 -0.5752 0.6530 42dop H36 5726 0.687 0.740 1.130 -0.4343 -3.0495 0.9131 42dop H37 5727 0.813 0.706 1.252 -2.3017 -3.4299 1.1282 42dop H38 5728 0.727 0.863 1.260 0.4748 -0.9926 2.0379 42dop C21 5729 0.495 0.746 1.322 0.1826 -0.0967 -0.4771 42dop H39 5730 0.490 0.852 1.349 -1.5468 -0.0311 -0.9750 42dop H40 5731 0.429 0.692 1.390 -0.9703 -0.0542 -1.5309 42dop H41 5732 0.451 0.739 1.223 -1.1907 -0.4195 0.1412 42dop C22 5733 0.617 0.538 1.296 -0.6289 -0.0367 0.1421 42dop H42 5734 0.587 0.532 1.191 -0.5680 -2.6626 0.2072 42dop H43 5735 0.539 0.490 1.354 -1.6547 0.8285 -0.4928 42dop H44 5736 0.717 0.497 1.309 -0.1183 0.6981 -1.3006 42dop H34 5737 0.651 0.810 1.510 -0.5082 1.0528 -3.3516 42dop H35 5738 0.788 0.706 1.461 0.0843 1.6394 -1.4155 42dop H45 5739 0.646 0.645 1.681 -1.6979 -0.8698 -0.3678 42dop H46 5740 0.560 0.545 1.555 0.5946 -0.9855 -0.4967 42dop H47 5741 0.567 0.387 1.889 1.0575 0.3013 -4.5930 42dop H48 5742 0.584 0.563 1.878 1.5679 1.8329 -1.9597 42dop H49 5743 0.782 0.527 2.064 0.7710 -0.7484 0.4435 42dop O6 5744 0.735 0.324 2.081 -0.1787 0.1354 0.1931 42dop C27 5745 0.837 0.310 2.173 0.9751 -0.8628 -0.2457 42dop O8 5746 0.908 0.397 2.207 0.4530 -0.1630 -0.0901 42dop C28 5747 0.855 0.171 2.218 0.9449 -0.0559 0.0639 42dop H52 5748 0.959 0.140 2.227 0.2737 -1.8906 2.7798 42dop H53 5749 0.807 0.107 2.144 -0.1442 2.1279 -1.2327 42dop C29 5750 0.787 0.161 2.355 0.6988 -0.6103 -0.6672 42dop H54 5751 0.768 0.054 2.369 0.7338 -0.8810 -2.4611 42dop H55 5752 0.691 0.214 2.355 1.0771 0.0883 0.3029 42dop C30 5753 0.868 0.222 2.471 -0.3210 0.2370 -1.0144 42dop H56 5754 0.923 0.315 2.450 2.0220 -0.9005 -0.2697 42dop H57 5755 0.949 0.149 2.477 1.9407 2.6899 0.2543 42dop C31 5756 0.786 0.242 2.602 0.3332 -0.0174 -0.1457 42dop H58 5757 0.734 0.158 2.649 2.3326 -1.2355 -0.0063 42dop H59 5758 0.726 0.332 2.585 -0.4039 -0.0506 2.0235 42dop C32 5759 0.879 0.297 2.714 1.0680 0.1404 -0.1446 42dop H60 5760 0.927 0.390 2.682 1.2205 -0.5943 -2.1511 42dop H61 5761 0.950 0.226 2.756 -1.8246 -1.6893 2.1074 42dop C33 5762 0.784 0.340 2.828 0.9268 -0.3002 -0.0647 42dop H62 5763 0.697 0.274 2.832 0.7217 -0.1886 -1.8189 42dop H63 5764 0.740 0.437 2.805 0.0723 -0.5928 0.3097 42dop C34 5765 0.862 0.344 2.962 -0.1227 0.4560 -0.6646 42dop H64 5766 0.899 0.243 2.980 2.7332 1.4603 -0.4079 42dop H65 5767 0.797 0.362 3.048 0.7425 -1.7788 0.5372 42dop C35 5768 0.971 0.449 2.963 -0.3670 0.2342 0.6862 42dop H66 5769 1.068 0.411 2.931 -0.4132 1.2199 -0.7193 42dop C36 5770 0.956 0.579 2.983 -0.1717 0.1595 0.4746 42dop H67 5771 1.040 0.648 2.981 -0.4995 0.5746 0.7223 42dop C37 5772 0.826 0.646 3.023 -0.0612 0.0720 0.2444 42dop H68 5773 0.739 0.582 3.010 -0.3174 0.0135 2.0416 42dop H69 5774 0.825 0.733 2.958 1.9667 -1.7234 -2.4230 42dop C38 5775 0.826 0.686 3.172 -0.1689 0.7320 0.2092 42dop H70 5776 0.921 0.729 3.205 1.2890 -2.3041 0.3395 42dop H71 5777 0.815 0.597 3.234 0.9484 1.3863 1.3932 42dop C39 5778 0.701 0.771 3.215 -0.1227 -0.4893 0.5167 42dop H72 5779 0.614 0.710 3.192 0.2624 -0.2052 -1.9056 42dop H73 5780 0.691 0.866 3.163 1.9212 -1.0944 -1.0825 42dop C40 5781 0.697 0.801 3.370 0.7877 -0.4605 -0.0418 42dop H74 5782 0.790 0.846 3.403 0.3712 0.9826 -0.7710 42dop H75 5783 0.672 0.704 3.413 -0.8616 -0.3389 -0.6427 42dop C41 5784 0.582 0.903 3.411 -0.3645 0.8540 -0.1380 42dop H76 5785 0.576 0.895 3.520 0.7055 1.0965 -0.0499 42dop H77 5786 0.488 0.873 3.365 -0.9648 0.8346 1.0779 42dop C42 5787 0.607 1.047 3.365 0.4599 0.0293 -0.0972 42dop H78 5788 0.626 1.054 3.257 0.1297 -0.5639 -0.1985 42dop H79 5789 0.691 1.089 3.421 0.8518 0.1948 -0.7854 42dop C43 5790 0.479 1.135 3.395 -0.6673 -0.0857 0.1284 42dop H80 5791 0.473 1.138 3.504 0.4183 -1.5683 0.2519 42dop H81 5792 0.384 1.094 3.360 0.6961 -1.7506 -1.8473 42dop C44 5793 0.502 1.282 3.352 -0.3009 0.4149 0.3521 42dop H82 5794 0.406 1.335 3.355 -0.7574 -0.1487 -2.2928 42dop H83 5795 0.533 1.287 3.248 -1.8539 0.5341 -0.1360 42dop H84 5796 0.588 1.320 3.407 2.0703 -2.0263 -1.4372 43dop C18 5797 2.313 1.368 3.561 -0.3254 0.4053 -0.8636 43dop H31 5798 2.266 1.273 3.538 2.7686 -0.6050 -3.8543 43dop H32 5799 2.311 1.371 3.670 -0.8516 -0.3056 -0.8451 43dop H33 5800 2.419 1.354 3.538 0.1663 -0.7526 1.7427 43dop C17 5801 2.263 1.491 3.492 -0.0166 -0.7689 0.3273 43dop H29 5802 2.160 1.512 3.521 -1.0672 -2.5995 -1.7993 43dop H30 5803 2.327 1.573 3.525 -0.7575 -0.5094 1.1420 43dop C16 5804 2.281 1.466 3.337 -1.3806 0.0978 -0.1448 43dop H27 5805 2.390 1.467 3.327 -1.2115 -2.5775 0.6094 43dop H28 5806 2.245 1.368 3.306 -1.4547 0.1046 -0.0778 43dop C15 5807 2.211 1.583 3.261 0.4883 -0.0947 0.0803 43dop H25 5808 2.104 1.572 3.279 0.4787 -0.5684 -0.2460 43dop H26 5809 2.236 1.681 3.302 -1.4459 0.0753 0.9375 43dop C14 5810 2.243 1.588 3.110 0.1673 0.7335 -0.1866 43dop H23 5811 2.352 1.594 3.104 0.3712 -1.5612 0.4097 43dop H24 5812 2.214 1.498 3.056 -0.3030 0.1456 1.0002 43dop C13 5813 2.163 1.711 3.048 -0.4802 0.0771 -0.0702 43dop H21 5814 2.056 1.692 3.041 -0.6080 0.1792 1.3795 43dop H22 5815 2.167 1.798 3.113 -1.1542 0.5270 -0.6238 43dop C12 5816 2.220 1.743 2.912 -0.2939 -0.5596 0.7690 43dop H19 5817 2.186 1.846 2.900 -0.4351 -0.4335 2.0792 43dop H20 5818 2.328 1.752 2.924 -0.4151 -1.0338 2.4879 43dop C11 5819 2.192 1.652 2.800 0.5676 -0.6600 -0.3777 43dop H17 5820 2.225 1.550 2.823 1.7687 0.0516 1.2337 43dop H18 5821 2.084 1.640 2.787 0.4404 0.5115 -0.5126 43dop C10 5822 2.259 1.703 2.674 0.7643 -0.5469 0.2514 43dop H16 5823 2.283 1.809 2.672 1.3001 -0.6718 -0.9724 43dop C9 5824 2.300 1.628 2.575 -1.0924 0.5401 -0.0213 43dop H15 5825 2.361 1.667 2.495 0.3742 -0.6180 0.4826 43dop C8 5826 2.285 1.476 2.569 -0.1895 0.4087 -0.1330 43dop H13 5827 2.350 1.416 2.504 -1.0220 -1.1012 0.3781 43dop H14 5828 2.326 1.447 2.666 1.4236 2.1734 -0.2162 43dop C7 5829 2.143 1.426 2.537 0.1048 -0.1290 0.0877 43dop H11 5830 2.127 1.324 2.574 2.2358 -1.0995 -1.4598 43dop H12 5831 2.074 1.492 2.591 0.2446 -0.4883 0.7213 43dop C6 5832 2.124 1.444 2.385 -0.0544 0.2855 0.4313 43dop H9 5833 2.107 1.548 2.356 -0.4632 0.2133 0.4097 43dop H10 5834 2.204 1.398 2.326 -1.1278 -1.8771 0.5691 43dop C5 5835 2.004 1.356 2.338 -0.1682 0.2785 0.0160 43dop H7 5836 2.013 1.255 2.379 1.1777 -0.7760 -2.6151 43dop H8 5837 1.913 1.402 2.378 -1.7551 -2.3837 -0.2370 43dop C4 5838 1.988 1.354 2.183 0.0710 -0.0722 0.0142 43dop H5 5839 1.895 1.302 2.160 0.9097 -1.7172 0.2313 43dop H6 5840 1.973 1.455 2.143 -1.0119 -0.7411 -1.3683 43dop C3 5841 2.103 1.288 2.089 0.1493 -0.6179 0.6984 43dop H3 5842 2.081 1.306 1.984 -2.2622 -1.4213 1.0089 43dop H4 5843 2.197 1.340 2.108 -0.8566 1.8995 -0.7195 43dop C2 5844 2.116 1.141 2.121 0.7769 -0.0851 -0.6453 43dop H1 5845 2.144 1.121 2.225 -0.1656 2.1788 0.1072 43dop H2 5846 2.026 1.082 2.105 -0.0024 0.1525 2.2339 43dop C1 5847 2.226 1.064 2.049 -0.1801 -0.3678 -0.1992 43dop O1 5848 2.205 0.950 2.011 -0.0012 0.1931 -0.0410 43dop O7 5849 2.336 1.139 2.033 -0.3613 -0.4837 -0.2742 43dop C26 5850 2.447 1.091 1.954 -0.6087 0.1166 0.1670 43dop H50 5851 2.401 1.039 1.870 -0.0784 1.0708 -0.7265 43dop H51 5852 2.502 1.176 1.914 -1.8975 1.0076 0.2543 43dop C25 5853 2.540 1.000 2.038 0.4474 -0.2823 0.2943 43dop C24 5854 2.655 0.954 1.953 -0.6098 -0.1584 -0.5195 43dop O4 5855 2.606 0.904 1.829 0.4493 -0.2334 -0.4830 43dop P1 5856 2.693 0.803 1.736 -0.5885 0.3064 0.2312 43dop O2 5857 2.796 0.874 1.661 -0.5660 -0.0952 0.4423 43dop O3 5858 2.768 0.695 1.811 -0.1936 -0.2490 0.7935 43dop O5 5859 2.581 0.745 1.646 -0.2501 0.0884 -0.4019 43dop C23 5860 2.627 0.665 1.540 0.5680 0.8202 -0.8523 43dop C19 5861 2.509 0.606 1.460 -0.0560 0.1521 0.8774 43dop N1 5862 2.538 0.470 1.397 0.1174 -0.0858 -0.4988 43dop C20 5863 2.646 0.476 1.291 0.3546 0.4490 -0.3542 43dop H36 5864 2.613 0.558 1.228 -2.6951 1.1694 1.9092 43dop H37 5865 2.640 0.383 1.236 -1.0012 -0.2766 0.9352 43dop H38 5866 2.740 0.503 1.341 1.7761 -2.9778 -0.9355 43dop C21 5867 2.410 0.439 1.326 0.4973 0.6419 -0.5327 43dop H39 5868 2.399 0.506 1.240 1.2811 -0.0262 -1.1786 43dop H40 5869 2.325 0.449 1.393 0.6959 0.1298 -0.1940 43dop H41 5870 2.421 0.335 1.295 -1.1361 0.2139 0.2445 43dop C22 5871 2.561 0.365 1.509 -0.0483 0.0992 -0.1287 43dop H42 5872 2.664 0.369 1.544 -0.4450 -4.6823 2.4148 43dop H43 5873 2.553 0.263 1.473 0.1532 -0.1666 0.5754 43dop H44 5874 2.487 0.382 1.587 0.6492 1.1206 0.3262 43dop H34 5875 2.414 0.593 1.511 0.4267 -1.3961 1.4281 43dop H35 5876 2.498 0.669 1.371 -1.5742 0.4206 1.2359 43dop H45 5877 2.689 0.723 1.471 -0.2996 2.6170 -0.1847 43dop H46 5878 2.684 0.582 1.585 -0.7441 1.1205 1.5600 43dop H47 5879 2.721 1.039 1.935 3.1981 -2.4411 1.3033 43dop H48 5880 2.705 0.868 1.999 -0.6605 -0.3471 -0.8167 43dop H49 5881 2.575 1.052 2.127 0.3017 0.5670 -0.1400 43dop O6 5882 2.462 0.877 2.084 -0.0043 -0.0536 -0.4022 43dop C27 5883 2.512 0.796 2.173 0.5925 -0.0336 -1.2612 43dop O8 5884 2.624 0.793 2.217 -0.3998 0.1221 0.7682 43dop C28 5885 2.405 0.708 2.234 -0.1220 -0.0154 -0.1311 43dop H52 5886 2.450 0.610 2.249 -0.7653 -0.1635 0.9376 43dop H53 5887 2.320 0.702 2.166 -0.3022 -0.6880 0.1477 43dop C29 5888 2.350 0.747 2.372 -0.3405 -0.1616 0.8776 43dop H54 5889 2.321 0.852 2.359 1.6623 0.3039 -0.2384 43dop H55 5890 2.428 0.746 2.448 -1.0513 -0.9989 1.6173 43dop C30 5891 2.229 0.670 2.426 0.3089 -0.0444 -1.1668 43dop H56 5892 2.236 0.700 2.531 -2.6683 -1.0989 -0.5573 43dop H57 5893 2.245 0.562 2.425 -1.7731 -0.4133 -0.7254 43dop C31 5894 2.089 0.703 2.367 0.5515 0.3831 -0.2862 43dop H58 5895 2.091 0.667 2.263 1.0211 -1.3434 0.2930 43dop H59 5896 2.079 0.812 2.359 0.7992 0.4337 0.1184 43dop C32 5897 1.973 0.638 2.446 0.1249 0.1061 -0.4746 43dop H60 5898 1.987 0.533 2.473 -0.6477 -0.7224 -3.0048 43dop H61 5899 1.886 0.637 2.380 1.5786 -1.2605 -2.4967 43dop C33 5900 1.946 0.710 2.580 -0.2245 0.6107 -0.4104 43dop H62 5901 1.929 0.817 2.570 -2.3884 0.6141 2.0823 43dop H63 5902 2.025 0.707 2.655 -0.3067 2.5644 -0.1901 43dop C34 5903 1.816 0.647 2.640 -0.7625 0.6939 0.1473 43dop H64 5904 1.819 0.538 2.626 -0.8059 0.6631 0.3736 43dop H65 5905 1.735 0.684 2.578 -0.3061 0.0086 -0.8906 43dop C35 5906 1.794 0.693 2.779 -0.4358 -0.9077 -0.0119 43dop H66 5907 1.767 0.798 2.785 1.0262 -0.3181 -2.5147 43dop C36 5908 1.811 0.630 2.894 -0.4578 0.2244 -0.1156 43dop H67 5909 1.802 0.685 2.988 0.6495 0.1837 0.0224 43dop C37 5910 1.846 0.480 2.908 -0.2042 0.1733 0.2916 43dop H68 5911 1.945 0.477 2.954 0.1822 -0.2363 -0.5510 43dop H69 5912 1.847 0.419 2.817 1.5880 2.6188 -1.4580 43dop C38 5913 1.745 0.413 3.010 -0.0081 0.1830 -0.4338 43dop H70 5914 1.728 0.483 3.093 -1.1980 -0.8329 0.2137 43dop H71 5915 1.797 0.325 3.047 0.6639 0.7112 -0.0914 43dop C39 5916 1.602 0.378 2.943 -1.0563 -0.4265 -0.1352 43dop H72 5917 1.607 0.300 2.866 -1.0695 0.3685 -0.9559 43dop H73 5918 1.553 0.463 2.896 -1.6323 -0.4369 0.4319 43dop C40 5919 1.494 0.350 3.046 0.2331 -0.4925 0.2375 43dop H74 5920 1.535 0.280 3.119 -0.1761 0.0387 0.9886 43dop H75 5921 1.409 0.304 2.996 -0.2794 0.4465 0.2451 43dop C41 5922 1.436 0.476 3.129 0.0083 0.2158 0.3228 43dop H76 5923 1.430 0.548 3.048 1.5754 -1.1322 -1.0618 43dop H77 5924 1.521 0.511 3.187 0.9117 -1.2465 -0.0554 43dop C42 5925 1.311 0.429 3.206 0.2308 0.0231 -0.2425 43dop H78 5926 1.337 0.371 3.295 0.2197 -2.0351 -1.5305 43dop H79 5927 1.250 0.366 3.141 0.6905 -2.5684 1.6606 43dop C43 5928 1.235 0.560 3.240 -0.4840 -0.0142 -0.9501 43dop H80 5929 1.201 0.615 3.152 -0.5193 2.9230 0.7926 43dop H81 5930 1.310 0.624 3.286 -1.1784 0.5249 -0.5519 43dop C44 5931 1.115 0.532 3.335 -0.3143 0.4501 0.6099 43dop H82 5932 1.071 0.625 3.369 0.1085 0.3582 1.4290 43dop H83 5933 1.155 0.480 3.423 -0.4879 -1.0933 -0.1816 43dop H84 5934 1.045 0.469 3.280 1.3348 0.5282 -1.7275 44dop C18 5935 4.103 1.783 3.680 -0.5517 0.3102 0.7417 44dop H31 5936 4.092 1.747 3.577 -2.4557 2.6035 0.0352 44dop H32 5937 4.196 1.744 3.721 -0.1986 0.6516 0.2893 44dop H33 5938 4.125 1.889 3.663 -0.5348 -0.0730 -2.3115 44dop C17 5939 3.984 1.766 3.770 0.0103 -0.4404 0.4855 44dop H29 5940 3.960 1.660 3.780 -0.4498 -0.2893 1.0338 44dop H30 5941 4.018 1.798 3.868 -0.0343 -0.4737 0.5126 44dop C16 5942 3.860 1.846 3.714 0.4573 0.0477 0.2508 44dop H27 5943 3.792 1.842 3.800 1.0402 1.7138 0.8345 44dop H28 5944 3.898 1.946 3.694 1.5923 -0.5841 -0.8748 44dop C15 5945 3.802 1.793 3.577 0.1785 0.4021 0.0242 44dop H25 5946 3.716 1.854 3.547 1.0661 1.6638 -0.0185 44dop H26 5947 3.873 1.818 3.498 -0.4348 -0.4220 -0.8068 44dop C14 5948 3.767 1.640 3.569 0.8199 0.1589 0.5670 44dop H23 5949 3.748 1.618 3.464 -1.4535 -2.2736 1.3803 44dop H24 5950 3.858 1.584 3.591 1.2003 0.1437 -0.9276 44dop C13 5951 3.638 1.603 3.652 0.1571 -0.6129 0.5947 44dop H21 5952 3.666 1.573 3.753 1.8032 -0.4013 0.2437 44dop H22 5953 3.571 1.688 3.663 1.6651 0.8559 -0.9910 44dop C12 5954 3.560 1.490 3.583 0.1293 0.2717 0.6262 44dop H19 5955 3.638 1.415 3.565 0.3527 0.3520 1.2598 44dop H20 5956 3.493 1.444 3.656 0.8446 0.5783 1.4976 44dop C11 5957 3.467 1.521 3.464 0.2919 -0.4594 -0.0753 44dop H17 5958 3.390 1.591 3.497 1.4253 0.4935 0.6216 44dop H18 5959 3.505 1.589 3.388 -1.4197 -0.2717 -0.8179 44dop C10 5960 3.389 1.399 3.412 -0.1322 0.8065 0.2043 44dop H16 5961 3.293 1.384 3.460 -0.6337 0.9818 -0.7308 44dop C9 5962 3.426 1.307 3.325 0.3594 -0.8154 -0.4907 44dop H15 5963 3.357 1.227 3.302 -0.5450 0.1618 -1.2841 44dop C8 5964 3.567 1.309 3.262 0.2887 0.1130 0.0685 44dop H13 5965 3.636 1.375 3.315 0.1048 0.1426 0.2720 44dop H14 5966 3.605 1.207 3.265 1.4139 0.5160 -0.1661 44dop C7 5967 3.551 1.355 3.121 -0.0908 0.2024 -0.4624 44dop H11 5968 3.482 1.286 3.073 -2.4353 2.6615 -0.8987 44dop H12 5969 3.504 1.453 3.109 1.1525 0.5259 -3.7180 44dop C6 5970 3.687 1.369 3.045 -0.2718 0.0981 0.0801 44dop H9 5971 3.746 1.454 3.081 0.0221 -0.1035 0.0778 44dop H10 5972 3.741 1.275 3.058 -2.7876 -1.2811 1.2752 44dop C5 5973 3.657 1.395 2.898 0.1104 -0.3738 -0.3289 44dop H7 5974 3.557 1.439 2.899 -0.0530 -0.7290 1.5178 44dop H8 5975 3.727 1.470 2.861 2.6822 -2.5574 -0.1562 44dop C4 5976 3.662 1.274 2.810 -0.6934 0.4984 1.2379 44dop H5 5977 3.757 1.226 2.831 -1.3865 -1.5225 0.0123 44dop H6 5978 3.585 1.205 2.845 -1.7235 1.2119 0.4489 44dop C3 5979 3.634 1.319 2.664 0.1907 -1.0096 0.5071 44dop H3 5980 3.596 1.233 2.608 -2.1341 0.5935 -0.5149 44dop H4 5981 3.554 1.393 2.660 0.3453 -0.8852 -0.5466 44dop C2 5982 3.750 1.374 2.582 -0.0635 0.3066 0.0091 44dop H1 5983 3.801 1.452 2.638 0.2735 -1.0984 1.7352 44dop H2 5984 3.818 1.291 2.563 -0.1782 0.4558 -1.1286 44dop C1 5985 3.704 1.426 2.441 0.1888 0.2720 -0.1010 44dop O1 5986 3.592 1.450 2.407 -0.1869 -0.1716 0.0620 44dop O7 5987 3.813 1.438 2.356 0.4791 -0.0388 -0.2581 44dop C26 5988 3.791 1.496 2.223 -0.0896 -0.1715 0.2964 44dop H50 5989 3.705 1.446 2.176 0.2404 -0.5097 0.0536 44dop H51 5990 3.770 1.603 2.226 -0.7421 -0.3140 1.5777 44dop C25 5991 3.911 1.458 2.138 0.2638 0.7358 -0.1999 44dop C24 5992 3.886 1.501 1.989 0.3015 0.4902 -0.0171 44dop O4 5993 3.999 1.455 1.905 -0.0092 -0.1359 -0.5276 44dop P1 5994 3.998 1.503 1.757 0.5223 -0.2130 0.1612 44dop O2 5995 3.918 1.629 1.740 -0.6988 0.3064 -0.1928 44dop O3 5996 4.126 1.559 1.713 -0.1292 0.0062 -0.1718 44dop O5 5997 3.928 1.381 1.684 0.1128 -0.0093 -0.2633 44dop C23 5998 3.785 1.385 1.683 -0.8562 -0.4756 -0.1584 44dop C19 5999 3.753 1.302 1.562 -0.1775 0.4007 -0.1589 44dop N1 6000 3.606 1.313 1.521 -0.3881 0.3735 -0.3660 44dop C20 6001 3.508 1.312 1.638 -0.3181 0.0963 -0.3414 44dop H36 6002 3.537 1.399 1.697 0.2396 0.2441 -0.8215 44dop H37 6003 3.519 1.221 1.697 1.7616 0.6509 0.1968 44dop H38 6004 3.408 1.327 1.597 -0.0483 1.2608 -0.5981 44dop C21 6005 3.574 1.198 1.430 0.3660 0.0343 -0.4058 44dop H39 6006 3.475 1.216 1.388 -0.3216 -0.6877 0.8363 44dop H40 6007 3.579 1.118 1.504 2.0797 1.4642 1.1297 44dop H41 6008 3.650 1.184 1.354 0.0665 -0.4113 -0.6225 44dop C22 6009 3.589 1.435 1.446 0.2419 0.2163 -0.3769 44dop H42 6010 3.484 1.437 1.417 -0.6280 0.6028 2.4666 44dop H43 6011 3.668 1.444 1.372 1.2573 -3.9612 -0.0329 44dop H44 6012 3.595 1.524 1.510 0.3212 0.1739 -0.3254 44dop H34 6013 3.808 1.330 1.473 -2.4396 -1.5055 -2.3192 44dop H35 6014 3.788 1.201 1.585 0.9034 0.6586 -0.6455 44dop H45 6015 3.747 1.341 1.776 0.2494 1.2274 1.1534 44dop H46 6016 3.738 1.483 1.667 -0.2631 -0.1316 0.2088 44dop H47 6017 3.784 1.479 1.956 0.1366 -1.5455 1.6270 44dop H48 6018 3.889 1.610 1.988 -0.4666 0.5305 1.0505 44dop H49 6019 4.003 1.502 2.176 0.1307 -0.1169 1.2041 44dop O6 6020 3.950 1.318 2.148 -0.0856 0.1870 0.1110 44dop C27 6021 3.871 1.213 2.122 -0.5189 0.1253 0.0046 44dop O8 6022 3.759 1.225 2.077 0.3271 -0.3582 -0.6644 44dop C28 6023 3.937 1.082 2.147 0.1274 0.4722 0.0427 44dop H52 6024 4.036 1.095 2.101 1.2922 -0.1864 2.2228 44dop H53 6025 3.882 1.008 2.089 0.8899 0.8401 -1.2143 44dop C29 6026 3.916 1.027 2.290 -0.3480 -0.3869 -0.2649 44dop H54 6027 3.951 1.100 2.365 2.7316 -2.1640 0.2160 44dop H55 6028 3.979 0.938 2.295 1.5520 0.9445 1.6575 44dop C30 6029 3.764 0.981 2.330 -0.8132 -0.1342 0.2677 44dop H56 6030 3.727 0.921 2.247 2.0747 -1.4332 -0.1963 44dop H57 6031 3.708 1.074 2.341 1.4490 1.0920 2.7523 44dop C31 6032 3.775 0.900 2.466 0.1391 0.0562 -0.0644 44dop H58 6033 3.837 0.812 2.452 2.2104 1.4319 -0.0249 44dop H59 6034 3.674 0.872 2.499 0.5283 0.4106 1.5264 44dop C32 6035 3.848 0.975 2.575 -0.1322 -0.7648 -0.2351 44dop H60 6036 3.809 1.076 2.591 -1.1154 -1.2881 0.8759 44dop H61 6037 3.953 0.993 2.551 -0.3899 0.9269 -0.2204 44dop C33 6038 3.838 0.911 2.716 -0.1494 0.0321 0.2320 44dop H62 6039 3.880 0.812 2.695 0.1607 0.6211 -2.2881 44dop H63 6040 3.737 0.911 2.758 -0.1032 -0.6950 0.3690 44dop C34 6041 3.943 0.976 2.813 0.4925 0.1993 0.5157 44dop H64 6042 3.910 0.944 2.913 0.0241 0.0951 0.3327 44dop H65 6043 3.935 1.084 2.807 -0.8955 0.0623 -0.5122 44dop C35 6044 4.083 0.918 2.798 -0.4482 0.0718 0.3206 44dop H66 6045 4.084 0.814 2.829 -1.4219 0.2743 1.0499 44dop C36 6046 4.201 0.972 2.755 -0.0770 -0.3021 0.4883 44dop H67 6047 4.288 0.909 2.770 0.8037 1.1293 1.7533 44dop C37 6048 4.219 1.113 2.723 -0.1390 -0.3746 0.4289 44dop H68 6049 4.277 1.174 2.792 -0.9165 0.3984 0.4253 44dop H69 6050 4.125 1.170 2.728 1.9166 3.3453 0.6504 44dop C38 6051 4.281 1.123 2.578 0.1566 0.0440 0.1448 44dop H70 6052 4.222 1.081 2.496 2.6655 0.3638 -1.9484 44dop H71 6053 4.375 1.067 2.579 0.7782 1.0570 -0.3963 44dop C39 6054 4.318 1.266 2.544 -1.2040 -0.8612 0.0079 44dop H72 6055 4.368 1.279 2.447 -1.1868 -0.6282 0.0457 44dop H73 6056 4.383 1.299 2.625 0.3433 -2.0789 -0.6933 44dop C40 6057 4.194 1.363 2.544 -0.3810 -0.3805 -0.4547 44dop H74 6058 4.169 1.377 2.650 -0.6382 0.0643 -0.5742 44dop H75 6059 4.112 1.312 2.493 -0.4826 -0.7892 0.1074 44dop C41 6060 4.217 1.506 2.490 0.2425 -0.5329 -0.5001 44dop H76 6061 4.231 1.491 2.383 2.4571 -0.4959 -0.2594 44dop H77 6062 4.313 1.536 2.533 0.1397 0.9927 -1.2981 44dop C42 6063 4.090 1.590 2.522 -0.1273 -0.1463 -0.4497 44dop H78 6064 4.116 1.623 2.623 1.0138 -1.3820 -0.3248 44dop H79 6065 4.001 1.527 2.524 -0.5922 0.4790 -0.9264 44dop C43 6066 4.069 1.698 2.424 0.7470 -0.8314 0.5714 44dop H80 6067 4.047 1.649 2.329 0.7346 0.4920 -0.1303 44dop H81 6068 4.161 1.756 2.421 0.2351 -0.0004 0.7374 44dop C44 6069 3.952 1.789 2.467 0.3873 0.4297 0.4833 44dop H82 6070 3.941 1.865 2.390 3.5021 1.8725 1.3092 44dop H83 6071 3.979 1.834 2.563 1.6936 2.7068 -0.8453 44dop H84 6072 3.855 1.738 2.472 -0.8234 2.3569 -1.3689 45dop C18 6073 2.287 0.887 3.748 -0.7572 0.3962 0.5206 45dop H31 6074 2.263 0.786 3.714 0.7219 0.3655 -0.5500 45dop H32 6075 2.286 0.959 3.665 -0.8491 -0.9499 -0.6849 45dop H33 6076 2.210 0.902 3.823 -1.0512 -0.5153 0.4073 45dop C17 6077 2.425 0.877 3.813 0.1782 -0.9058 -0.3817 45dop H29 6078 2.441 0.980 3.844 0.3359 -1.6712 2.4204 45dop H30 6079 2.436 0.822 3.907 -0.4146 0.3697 0.4607 45dop C16 6080 2.527 0.828 3.715 0.0470 0.1073 -0.1134 45dop H27 6081 2.497 0.727 3.685 1.8198 0.3458 -3.0719 45dop H28 6082 2.523 0.897 3.631 0.7347 -0.8763 -0.9843 45dop C15 6083 2.674 0.823 3.774 -0.6729 -0.3400 0.0196 45dop H25 6084 2.706 0.928 3.777 -2.3175 0.2367 -1.3762 45dop H26 6085 2.670 0.778 3.874 -0.3872 -0.8069 -0.1748 45dop C14 6086 2.763 0.737 3.684 -0.4665 -0.1281 0.0130 45dop H23 6087 2.853 0.697 3.731 0.0026 -0.8436 -1.4582 45dop H24 6088 2.703 0.651 3.655 -1.8634 0.6582 0.4594 45dop C13 6089 2.798 0.805 3.552 0.1305 -0.1536 0.9493 45dop H21 6090 2.703 0.824 3.503 0.2809 1.4300 1.2170 45dop H22 6091 2.846 0.900 3.576 -2.0897 0.5102 3.2200 45dop C12 6092 2.898 0.726 3.462 -0.1731 0.3681 -0.1479 45dop H19 6093 2.941 0.785 3.381 1.1919 0.1161 0.3711 45dop H20 6094 2.979 0.688 3.524 -0.5561 -2.7862 -1.3685 45dop C11 6095 2.826 0.604 3.395 0.6821 -0.6938 -0.2911 45dop H17 6096 2.790 0.537 3.473 -0.6969 2.3695 1.9361 45dop H18 6097 2.739 0.639 3.339 0.7424 0.9522 0.5935 45dop C10 6098 2.916 0.518 3.304 0.6400 -0.0448 -0.9000 45dop H16 6099 2.945 0.423 3.349 -4.2819 -1.0878 0.7406 45dop C9 6100 2.930 0.528 3.168 0.5410 0.6111 -0.8943 45dop H15 6101 2.985 0.450 3.115 -0.1553 -0.8517 0.4445 45dop C8 6102 2.869 0.634 3.081 -0.4332 0.1100 -0.0665 45dop H13 6103 2.762 0.618 3.089 -0.6058 1.4214 0.5898 45dop H14 6104 2.885 0.732 3.128 0.3262 -0.0716 0.0632 45dop C7 6105 2.924 0.611 2.942 -0.0800 0.1299 0.1682 45dop H11 6106 3.032 0.603 2.944 -0.0849 -0.9417 -1.5757 45dop H12 6107 2.881 0.517 2.907 1.1290 0.1267 -1.3942 45dop C6 6108 2.879 0.732 2.854 -0.0743 0.1072 -0.7685 45dop H9 6109 2.770 0.734 2.847 -0.1200 -0.7418 -0.3654 45dop H10 6110 2.909 0.822 2.909 -1.4684 -1.1192 2.2733 45dop C5 6111 2.943 0.716 2.713 0.3928 0.5373 0.4086 45dop H7 6112 3.052 0.710 2.710 0.5183 2.4690 -1.6271 45dop H8 6113 2.897 0.628 2.668 0.4071 -0.6145 2.4829 45dop C4 6114 2.897 0.838 2.635 -0.5997 -0.1188 -0.8676 45dop H5 6115 2.788 0.832 2.636 -0.6486 -0.1350 1.7874 45dop H6 6116 2.935 0.932 2.677 -0.9463 -0.5259 0.3902 45dop C3 6117 2.929 0.829 2.483 0.9247 0.1019 -0.0929 45dop H3 6118 3.036 0.826 2.458 0.8519 1.4409 -0.6050 45dop H4 6119 2.887 0.740 2.435 -0.5194 -0.0719 1.4452 45dop C2 6120 2.859 0.946 2.421 -0.2044 -0.1363 0.0219 45dop H1 6121 2.751 0.932 2.416 -0.4010 -0.1032 2.7996 45dop H2 6122 2.882 1.030 2.487 -1.1656 -0.1200 0.3480 45dop C1 6123 2.912 0.991 2.282 -0.4035 -0.3142 0.7037 45dop O1 6124 2.991 0.925 2.209 0.0215 0.0645 0.5579 45dop O7 6125 2.858 1.113 2.251 -0.1270 0.3781 0.1496 45dop C26 6126 2.914 1.178 2.126 0.1576 0.4282 -0.3194 45dop H50 6127 2.960 1.108 2.056 1.9619 0.9480 0.2855 45dop H51 6128 2.834 1.235 2.078 0.1781 -1.0926 -2.2579 45dop C25 6129 3.023 1.269 2.176 -0.0917 -0.6006 0.5561 45dop C24 6130 3.045 1.387 2.092 -0.4026 0.4293 0.2223 45dop O4 6131 3.067 1.351 1.950 0.2544 -0.0274 -0.0910 45dop P1 6132 3.216 1.336 1.892 0.7136 0.0129 0.1833 45dop O2 6133 3.217 1.421 1.769 -0.0321 -0.0265 -0.4354 45dop O3 6134 3.316 1.394 1.984 -0.3011 0.1283 0.2953 45dop O5 6135 3.225 1.177 1.892 -0.1942 -0.2977 -0.2287 45dop C23 6136 3.175 1.109 1.779 0.0485 -0.4346 -0.5733 45dop C19 6137 3.238 0.970 1.764 -0.1864 -0.2410 0.2550 45dop N1 6138 3.198 0.875 1.873 0.3067 -0.3189 0.0223 45dop C20 6139 3.257 0.911 2.009 -0.3607 -0.3314 -0.0124 45dop H36 6140 3.254 0.823 2.074 -0.7080 0.1710 0.6676 45dop H37 6141 3.201 0.994 2.053 -1.1382 -0.3632 -0.9199 45dop H38 6142 3.358 0.942 1.982 -0.1434 -0.1086 0.9941 45dop C21 6143 3.255 0.746 1.838 -0.1732 0.8153 -0.0214 45dop H39 6144 3.361 0.752 1.814 -0.1377 -1.8797 -0.8706 45dop H40 6145 3.207 0.694 1.755 1.5105 2.4913 -2.1470 45dop H41 6146 3.258 0.684 1.928 2.5951 1.0616 0.1625 45dop C22 6147 3.050 0.861 1.879 1.0031 0.2920 -0.3666 45dop H42 6148 3.021 0.766 1.924 -0.6726 -0.9243 -3.6430 45dop H43 6149 3.019 0.850 1.775 0.8299 2.6301 -0.6291 45dop H44 6150 2.997 0.948 1.917 -0.0994 -0.0418 -1.0800 45dop H34 6151 3.207 0.925 1.670 -1.2618 -1.4576 1.1548 45dop H35 6152 3.347 0.982 1.760 -0.2517 -0.0107 -1.1622 45dop H45 6153 3.066 1.121 1.775 -0.0099 -1.2268 -2.1216 45dop H46 6154 3.208 1.154 1.684 2.5542 -4.5813 -1.8933 45dop H47 6155 2.952 1.444 2.100 -2.2365 -2.6241 2.7155 45dop H48 6156 3.121 1.454 2.132 -0.7139 1.4516 -0.8209 45dop H49 6157 3.003 1.307 2.277 -0.1668 -2.0214 1.1035 45dop O6 6158 3.143 1.183 2.183 -0.2097 -0.0076 0.3679 45dop C27 6159 3.246 1.216 2.261 -1.3436 0.2836 0.1212 45dop O8 6160 3.241 1.307 2.344 0.1318 -0.0939 0.4306 45dop C28 6161 3.370 1.133 2.246 0.5022 -0.2689 0.3186 45dop H52 6162 3.453 1.196 2.279 0.6382 -0.1401 -0.2509 45dop H53 6163 3.382 1.092 2.145 0.7021 1.0105 -0.1959 45dop C29 6164 3.348 1.010 2.336 -0.1470 -0.3846 0.6390 45dop H54 6165 3.417 0.929 2.311 -2.3688 -2.0379 -0.5485 45dop H55 6166 3.253 0.961 2.316 0.5758 -2.0522 1.1656 45dop C30 6167 3.341 1.035 2.484 0.0322 0.8850 -0.1906 45dop H56 6168 3.243 1.077 2.508 -1.0955 -1.6646 -0.0538 45dop H57 6169 3.418 1.105 2.517 0.6588 -0.5518 1.5485 45dop C31 6170 3.355 0.901 2.559 0.4116 0.0913 -0.3026 45dop H58 6171 3.453 0.853 2.549 0.2892 -0.2897 0.3394 45dop H59 6172 3.282 0.828 2.526 -0.9018 0.8269 0.8504 45dop C32 6173 3.316 0.911 2.708 1.3409 -0.5578 -0.1211 45dop H60 6174 3.288 0.813 2.747 0.5777 0.1013 1.0351 45dop H61 6175 3.234 0.982 2.722 -0.2300 -2.2557 -0.4437 45dop C33 6176 3.437 0.948 2.785 -0.0221 0.2820 0.2629 45dop H62 6177 3.492 1.020 2.724 -2.6517 0.6155 -1.8971 45dop H63 6178 3.495 0.856 2.794 -1.5666 -0.7353 0.1566 45dop C34 6179 3.403 0.994 2.933 -0.0488 0.0805 0.0992 45dop H64 6180 3.330 1.075 2.927 0.3110 0.4209 0.2407 45dop H65 6181 3.487 1.043 2.983 0.1525 -1.0133 0.8634 45dop C35 6182 3.348 0.884 3.023 -0.3958 0.1880 0.7465 45dop H66 6183 3.240 0.890 3.025 -0.3210 2.0856 0.9177 45dop C36 6184 3.417 0.807 3.100 -0.8411 0.5259 0.5431 45dop H67 6185 3.364 0.740 3.168 -3.8528 1.0729 -1.0663 45dop C37 6186 3.570 0.805 3.117 0.2178 -0.6548 -0.0271 45dop H68 6187 3.589 0.905 3.158 -0.4938 -0.4216 -0.2512 45dop H69 6188 3.624 0.775 3.027 -1.7198 -1.4441 -0.9819 45dop C38 6189 3.615 0.713 3.221 0.3023 0.5741 -0.8131 45dop H70 6190 3.583 0.610 3.203 -1.8115 1.2462 -1.1734 45dop H71 6191 3.565 0.735 3.316 -4.0895 -1.7067 -2.3150 45dop C39 6192 3.763 0.709 3.243 0.6729 0.5317 -0.2497 45dop H72 6193 3.819 0.803 3.246 2.2919 -0.4212 1.7740 45dop H73 6194 3.804 0.655 3.158 -2.0678 0.4224 -1.6019 45dop C40 6195 3.797 0.649 3.386 0.9032 -0.4045 0.7184 45dop H74 6196 3.763 0.717 3.464 -2.0319 -0.4356 -0.4089 45dop H75 6197 3.907 0.648 3.384 0.9410 0.8749 1.4528 45dop C41 6198 3.750 0.503 3.413 0.0614 0.3637 0.0188 45dop H76 6199 3.818 0.432 3.364 -1.5218 -0.7649 -0.6542 45dop H77 6200 3.647 0.495 3.376 -0.1717 0.6143 0.6064 45dop C42 6201 3.752 0.475 3.563 0.1093 0.2238 0.0085 45dop H78 6202 3.682 0.551 3.600 -0.3973 0.3350 -1.1231 45dop H79 6203 3.853 0.493 3.600 -0.1676 1.5089 0.1974 45dop C43 6204 3.704 0.333 3.591 0.0703 0.2219 -0.1525 45dop H80 6205 3.779 0.269 3.547 0.5733 0.7743 -0.1068 45dop H81 6206 3.611 0.314 3.537 -0.0981 1.9271 -0.5269 45dop C44 6207 3.701 0.285 3.738 0.3407 0.3009 0.2772 45dop H82 6208 3.787 0.331 3.787 0.8682 -0.5337 0.1485 45dop H83 6209 3.695 0.176 3.746 -2.1265 0.2429 -1.3067 45dop H84 6210 3.605 0.315 3.781 0.1585 -0.7061 0.5897 46dop C18 6211 4.057 1.382 4.014 0.2241 -0.5374 0.0024 46dop H31 6212 4.066 1.490 4.027 -0.1473 -0.4943 -0.1078 46dop H32 6213 4.154 1.344 4.048 -0.5493 -3.0211 -0.3498 46dop H33 6214 3.985 1.339 4.084 -1.1438 0.7175 -0.5951 46dop C17 6215 4.026 1.345 3.866 -0.1800 0.1936 0.1475 46dop H29 6216 4.033 1.239 3.843 -0.0365 0.3943 -0.7681 46dop H30 6217 3.929 1.384 3.833 -0.8095 -1.8268 -0.4963 46dop C16 6218 4.133 1.403 3.770 0.3097 -0.1585 0.4238 46dop H27 6219 4.147 1.511 3.776 -1.6148 0.4891 -3.7464 46dop H28 6220 4.229 1.355 3.791 0.9053 0.0308 -1.6947 46dop C15 6221 4.101 1.370 3.621 0.3343 0.5164 0.2927 46dop H25 6222 4.096 1.261 3.612 -0.5774 0.6437 -1.0582 46dop H26 6223 4.004 1.414 3.595 -0.5798 -0.5150 1.8018 46dop C14 6224 4.211 1.410 3.516 0.2174 0.2205 -0.5887 46dop H23 6225 4.158 1.403 3.421 -1.9348 1.7179 0.4084 46dop H24 6226 4.238 1.515 3.506 -1.3113 0.6534 -0.4314 46dop C13 6227 4.338 1.319 3.520 0.1810 0.0141 -0.4097 46dop H21 6228 4.385 1.335 3.617 -2.9659 -1.1940 1.4604 46dop H22 6229 4.307 1.214 3.513 0.7594 -0.1077 -1.2289 46dop C12 6230 4.446 1.337 3.407 -0.1624 0.2152 0.1553 46dop H19 6231 4.473 1.442 3.423 -3.1731 1.2825 -1.1353 46dop H20 6232 4.524 1.262 3.419 -1.3139 -1.1909 -0.8751 46dop C11 6233 4.388 1.337 3.261 -0.5555 0.3886 -0.3155 46dop H17 6234 4.317 1.255 3.253 0.2694 -0.7766 3.0222 46dop H18 6235 4.325 1.424 3.242 -0.8166 0.3085 0.1830 46dop C10 6236 4.492 1.327 3.145 0.2859 -0.0991 -0.4604 46dop H16 6237 4.584 1.379 3.171 1.4000 -1.3036 -1.8601 46dop C9 6238 4.480 1.255 3.036 -0.0513 -0.6649 -0.4227 46dop H15 6239 4.388 1.197 3.023 -0.7269 -0.2704 2.1487 46dop C8 6240 4.583 1.244 2.926 -0.0355 0.4826 0.0898 46dop H13 6241 4.553 1.315 2.848 -0.8736 0.5315 0.4407 46dop H14 6242 4.681 1.270 2.965 0.2859 0.6526 -0.7957 46dop C7 6243 4.591 1.100 2.865 -1.0204 0.4299 0.1227 46dop H11 6244 4.631 1.033 2.941 0.9429 -1.1159 -2.1219 46dop H12 6245 4.491 1.067 2.836 -2.3334 2.3404 2.1880 46dop C6 6246 4.682 1.095 2.735 -0.4830 -0.2723 0.0185 46dop H9 6247 4.679 0.991 2.704 1.0755 -0.6285 1.0172 46dop H10 6248 4.653 1.159 2.650 0.8445 1.0370 0.5039 46dop C5 6249 4.825 1.137 2.762 -0.0784 -0.1461 -0.2359 46dop H7 6250 4.818 1.246 2.765 0.7381 0.1419 -4.0150 46dop H8 6251 4.852 1.089 2.856 1.9815 -2.8524 -2.0504 46dop C4 6252 4.923 1.104 2.652 0.2565 -0.1447 0.4050 46dop H5 6253 5.023 1.136 2.684 -0.7737 3.0101 0.8209 46dop H6 6254 4.925 0.996 2.636 0.4652 -0.2514 1.1339 46dop C3 6255 4.898 1.178 2.518 -0.1225 -0.3899 -0.5332 46dop H3 6256 4.799 1.151 2.482 0.2859 2.0949 -4.0312 46dop H4 6257 4.891 1.285 2.539 -0.1333 -0.7163 1.3121 46dop C2 6258 5.004 1.145 2.415 -0.5090 -0.0709 -0.2358 46dop H1 6259 5.102 1.165 2.458 -0.4928 -0.9025 0.1211 46dop H2 6260 5.006 1.039 2.389 -0.5164 0.1108 -0.9929 46dop C1 6261 4.978 1.217 2.286 -0.4752 -0.1250 -0.4603 46dop O1 6262 4.951 1.160 2.183 0.1855 0.2277 0.2569 46dop O7 6263 4.992 1.353 2.298 0.5536 0.2896 -0.0539 46dop C26 6264 4.963 1.438 2.184 1.0684 -0.6629 0.0576 46dop H50 6265 5.009 1.535 2.205 1.6730 -0.6529 -1.1808 46dop H51 6266 5.000 1.395 2.090 -0.9410 -1.7862 -0.2652 46dop C25 6267 4.817 1.450 2.168 0.2697 0.2428 -0.1099 46dop C24 6268 4.776 1.555 2.056 -0.5653 -0.4505 -0.0746 46dop O4 6269 4.645 1.526 2.002 0.1316 0.1832 -0.6855 46dop P1 6270 4.592 1.591 1.864 -0.1059 -0.2995 0.2645 46dop O2 6271 4.683 1.554 1.752 -0.5617 0.5611 -0.4677 46dop O3 6272 4.465 1.537 1.816 0.3405 0.5285 -0.0328 46dop O5 6273 4.579 1.744 1.901 0.1671 -0.1149 0.6617 46dop C23 6274 4.658 1.841 1.831 0.1256 0.4227 0.0439 46dop C19 6275 4.609 1.979 1.878 -0.4613 -0.4032 -0.8580 46dop N1 6276 4.698 2.093 1.828 -0.6709 -0.2484 0.1448 46dop C20 6277 4.699 2.088 1.675 0.0086 0.5553 -0.4036 46dop H36 6278 4.756 2.167 1.626 2.0208 -0.4927 0.1388 46dop H37 6279 4.598 2.087 1.632 -1.1649 1.3729 2.1428 46dop H38 6280 4.740 1.992 1.642 0.7458 0.9294 -0.5991 46dop C21 6281 4.840 2.086 1.879 -0.0391 -0.5794 0.1130 46dop H39 6282 4.894 2.175 1.845 0.8509 -0.4538 1.7623 46dop H40 6283 4.889 2.003 1.828 -2.2368 -2.3690 0.7435 46dop H41 6284 4.843 2.077 1.987 -0.7088 -0.1261 0.1795 46dop C22 6285 4.635 2.224 1.867 -0.0353 -0.3085 -0.5659 46dop H42 6286 4.541 2.223 1.811 -3.1993 -1.1691 4.2372 46dop H43 6287 4.707 2.301 1.838 0.1113 0.7749 2.3858 46dop H44 6288 4.602 2.234 1.970 -0.6564 -0.3238 -0.7600 46dop H34 6289 4.504 1.995 1.853 -0.7842 -0.4184 0.4207 46dop H35 6290 4.598 1.985 1.986 -1.2038 0.2263 -0.9614 46dop H45 6291 4.763 1.832 1.859 -0.0715 0.0421 0.6975 46dop H46 6292 4.635 1.830 1.724 -0.8192 -2.6014 0.4342 46dop H47 6293 4.772 1.649 2.111 0.4375 -0.3815 -0.0987 46dop H48 6294 4.855 1.571 1.982 -1.7707 1.8079 -0.9490 46dop H49 6295 4.775 1.352 2.146 -0.2973 0.9793 -2.7721 46dop O6 6296 4.771 1.508 2.291 -0.0060 -0.0027 0.6130 46dop C27 6297 4.645 1.487 2.334 0.3335 -0.4296 0.3502 46dop O8 6298 4.576 1.399 2.289 -0.0317 0.4916 0.7222 46dop C28 6299 4.606 1.571 2.452 -0.1633 0.1821 -0.0349 46dop H52 6300 4.501 1.589 2.430 0.4587 1.5247 -2.1304 46dop H53 6301 4.651 1.669 2.435 -0.9937 0.3406 -1.4683 46dop C29 6302 4.630 1.521 2.596 -1.2112 0.2833 -0.0203 46dop H54 6303 4.727 1.475 2.614 0.4802 3.4426 -0.4067 46dop H55 6304 4.548 1.453 2.620 -0.6678 -0.5541 -0.4792 46dop C30 6305 4.620 1.645 2.684 -0.0508 0.9100 -0.1143 46dop H56 6306 4.516 1.678 2.673 -0.2387 0.5597 0.5568 46dop H57 6307 4.684 1.726 2.648 0.0989 -0.0252 -2.0869 46dop C31 6308 4.654 1.615 2.834 0.7358 -0.1776 -0.0236 46dop H58 6309 4.748 1.559 2.830 0.2940 -0.8893 -0.7778 46dop H59 6310 4.575 1.548 2.869 0.2337 -0.2598 -1.2933 46dop C32 6311 4.666 1.738 2.927 -0.2921 0.5404 -0.1494 46dop H60 6312 4.589 1.809 2.895 -2.7640 -1.9222 -0.0188 46dop H61 6313 4.765 1.781 2.918 -0.1192 0.2578 0.3848 46dop C33 6314 4.646 1.696 3.071 -0.7250 -0.2675 0.4232 46dop H62 6315 4.711 1.612 3.096 -1.6620 -1.1019 0.1142 46dop H63 6316 4.545 1.658 3.089 -1.2987 0.3468 -1.3026 46dop C34 6317 4.683 1.802 3.175 -0.0908 -0.2477 0.1124 46dop H64 6318 4.667 1.905 3.141 -2.4903 -0.8248 -0.6698 46dop H65 6319 4.789 1.794 3.203 -0.5574 2.2565 3.1811 46dop C35 6320 4.606 1.783 3.300 -0.3314 0.2214 0.4849 46dop H66 6321 4.499 1.783 3.279 -0.1605 0.8261 -0.4661 46dop C36 6322 4.646 1.773 3.424 0.2105 0.4368 0.2426 46dop H67 6323 4.575 1.766 3.506 -0.3166 -0.4491 -0.2751 46dop C37 6324 4.785 1.780 3.467 0.4680 -0.1355 0.4196 46dop H68 6325 4.783 1.801 3.574 -2.5728 1.1701 0.2153 46dop H69 6326 4.825 1.863 3.408 0.0274 -1.1859 -1.4184 46dop C38 6327 4.866 1.652 3.454 0.1636 0.0173 0.7240 46dop H70 6328 4.852 1.631 3.348 -0.8342 0.7258 0.6992 46dop H71 6329 4.814 1.570 3.505 -0.3762 -0.9230 -1.2656 46dop C39 6330 5.002 1.658 3.507 -0.2289 -1.1942 -0.0025 46dop H72 6331 5.047 1.563 3.478 1.8854 1.0492 -5.5027 46dop H73 6332 5.000 1.666 3.616 -2.1868 1.8292 -0.1286 46dop C40 6333 5.085 1.786 3.454 -0.0424 0.1777 0.1879 46dop H74 6334 5.177 1.791 3.512 1.3988 1.2550 -2.0583 46dop H75 6335 5.032 1.880 3.473 -2.0180 -1.1640 1.7294 46dop C41 6336 5.117 1.776 3.304 -0.1056 0.1538 -0.0926 46dop H76 6337 5.026 1.759 3.247 -1.2612 -0.1410 1.7316 46dop H77 6338 5.177 1.688 3.279 -0.0410 1.0924 -3.6545 46dop C42 6339 5.185 1.905 3.254 -0.2875 0.2039 -0.5907 46dop H78 6340 5.285 1.905 3.298 -1.0316 0.5668 1.1703 46dop H79 6341 5.138 1.997 3.288 -2.3544 -0.3985 -1.6519 46dop C43 6342 5.191 1.921 3.095 0.5956 -0.1611 -0.4619 46dop H80 6343 5.092 1.947 3.058 -0.1812 -0.7986 1.0854 46dop H81 6344 5.216 1.821 3.060 2.1300 -0.0234 0.1347 46dop C44 6345 5.300 2.014 3.047 -0.0618 -0.5721 -0.2629 46dop H82 6346 5.281 2.039 2.943 -1.0371 0.9447 0.2559 46dop H83 6347 5.391 1.953 3.056 -1.6758 -3.0968 0.0185 46dop H84 6348 5.299 2.105 3.107 0.6659 -1.3105 0.9097 47dop C18 6349 0.634 2.761 3.538 0.1539 0.7879 1.4768 47dop H31 6350 0.551 2.691 3.545 1.7957 -1.3717 0.6199 47dop H32 6351 0.603 2.849 3.482 0.2565 0.2775 0.6046 47dop H33 6352 0.649 2.798 3.640 -1.5419 1.5328 1.4861 47dop C17 6353 0.759 2.702 3.475 0.2449 -0.2483 -0.3589 47dop H29 6354 0.825 2.789 3.472 -1.5362 1.3810 2.6875 47dop H30 6355 0.805 2.629 3.542 -0.9829 -0.6474 0.0693 47dop C16 6356 0.731 2.637 3.339 0.9515 0.3849 0.8627 47dop H27 6357 0.643 2.572 3.341 1.2236 -0.2260 -2.2408 47dop H28 6358 0.690 2.711 3.269 -1.3039 1.4422 3.1606 47dop C15 6359 0.842 2.550 3.280 -0.5603 -0.3110 -0.2543 47dop H25 6360 0.886 2.489 3.359 0.3852 0.1161 -0.4373 47dop H26 6361 0.802 2.489 3.199 0.1104 -2.1551 0.7671 47dop C14 6362 0.955 2.634 3.213 0.1061 0.2322 -0.0896 47dop H23 6363 0.904 2.712 3.157 -1.2033 -0.7868 -0.3704 47dop H24 6364 1.006 2.681 3.297 -1.0476 -1.6928 1.7880 47dop C13 6365 1.054 2.539 3.140 0.5060 0.3703 -0.5754 47dop H21 6366 1.077 2.466 3.217 -0.9022 0.5859 0.0950 47dop H22 6367 0.993 2.497 3.060 -2.5145 3.0972 0.0550 47dop C12 6368 1.182 2.604 3.085 0.2490 -0.1518 -0.7744 47dop H19 6369 1.154 2.696 3.032 -0.2601 0.1911 0.0600 47dop H20 6370 1.242 2.622 3.174 -0.6371 -1.8858 0.2220 47dop C11 6371 1.256 2.497 3.003 -0.7287 -0.0571 0.1714 47dop H17 6372 1.254 2.401 3.056 -3.2952 0.3824 0.9793 47dop H18 6373 1.199 2.483 2.911 -2.8242 -0.6796 1.5146 47dop C10 6374 1.397 2.546 2.970 -0.4978 -0.1445 1.0139 47dop H16 6375 1.472 2.522 3.045 1.7347 0.1507 -0.9913 47dop C9 6376 1.432 2.607 2.854 0.9038 -0.0265 -0.7335 47dop H15 6377 1.537 2.631 2.838 1.0489 0.8814 1.3361 47dop C8 6378 1.331 2.657 2.757 -0.1084 1.2524 0.7246 47dop H13 6379 1.236 2.647 2.809 0.7626 -1.2602 2.0440 47dop H14 6380 1.349 2.759 2.725 -0.2905 0.7128 -1.2590 47dop C7 6381 1.337 2.566 2.624 0.4138 -0.1296 0.4761 47dop H11 6382 1.443 2.562 2.600 -0.1372 -1.7577 -2.0710 47dop H12 6383 1.297 2.466 2.644 -1.4437 0.9279 2.4835 47dop C6 6384 1.260 2.635 2.514 0.4766 0.0498 -0.1597 47dop H9 6385 1.153 2.639 2.533 -0.0933 1.3384 -3.1308 47dop H10 6386 1.296 2.737 2.499 -0.5472 0.2688 -1.2182 47dop C5 6387 1.289 2.572 2.375 0.4213 -0.3829 -0.3082 47dop H7 6388 1.268 2.465 2.371 1.0800 -0.4981 -1.1934 47dop H8 6389 1.220 2.623 2.308 0.2918 -0.0801 0.0547 47dop C4 6390 1.440 2.603 2.334 0.4339 -0.5425 -0.0207 47dop H5 6391 1.468 2.704 2.364 -2.4603 -0.0962 1.5054 47dop H6 6392 1.500 2.532 2.392 -0.5178 -0.1811 1.4718 47dop C3 6393 1.460 2.580 2.186 0.2065 -0.6175 0.3846 47dop H3 6394 1.385 2.640 2.135 -1.3461 -1.1097 1.9634 47dop H4 6395 1.559 2.616 2.160 -0.3633 1.7060 1.2136 47dop C2 6396 1.431 2.434 2.147 -1.2510 0.2929 0.2908 47dop H1 6397 1.488 2.385 2.226 0.6092 1.8175 -0.0297 47dop H2 6398 1.330 2.397 2.165 -1.0122 0.3167 1.7736 47dop C1 6399 1.491 2.399 2.010 0.9333 0.5745 0.3929 47dop O1 6400 1.583 2.464 1.961 -0.7688 0.0603 0.2424 47dop O7 6401 1.428 2.300 1.938 -0.1850 0.2438 -0.0321 47dop C26 6402 1.493 2.293 1.802 0.1649 -0.5077 0.3278 47dop H50 6403 1.484 2.396 1.765 1.2482 0.7930 3.3351 47dop H51 6404 1.600 2.275 1.815 0.2124 1.2038 3.2920 47dop C25 6405 1.431 2.196 1.701 0.0492 0.4276 0.0654 47dop C24 6406 1.285 2.246 1.676 -1.1008 -0.4181 0.6683 47dop O4 6407 1.234 2.175 1.567 0.1107 0.0491 0.1519 47dop P1 6408 1.085 2.197 1.528 -0.2151 -0.1142 -0.0142 47dop O2 6409 1.044 2.331 1.567 1.2022 -0.7992 0.0356 47dop O3 6410 1.053 2.187 1.384 -0.2423 -0.4586 -0.1943 47dop O5 6411 1.012 2.089 1.614 0.0433 -0.7917 -0.6017 47dop C23 6412 0.971 1.964 1.559 0.0815 0.1850 -0.3718 47dop C19 6413 0.920 1.877 1.668 0.1124 0.8255 -0.5875 47dop N1 6414 0.772 1.888 1.686 -0.1875 0.3134 -0.1702 47dop C20 6415 0.727 2.029 1.692 0.6804 -0.1785 0.1320 47dop H36 6416 0.765 2.095 1.614 0.2671 0.4394 0.4446 47dop H37 6417 0.765 2.079 1.782 -1.0228 0.7451 0.3892 47dop H38 6418 0.618 2.028 1.695 0.5407 -4.4879 -0.6981 47dop C21 6419 0.729 1.822 1.813 -0.0603 0.3673 -0.6933 47dop H39 6420 0.738 1.714 1.817 -1.4042 0.2663 0.2624 47dop H40 6421 0.625 1.844 1.836 0.3253 1.0329 0.4997 47dop H41 6422 0.790 1.871 1.890 0.2023 -0.3009 -0.4689 47dop C22 6423 0.692 1.812 1.583 -0.1907 -0.4448 -0.0902 47dop H42 6424 0.735 1.712 1.579 -1.0123 -1.0633 3.3016 47dop H43 6425 0.685 1.870 1.490 3.0985 1.5740 0.7188 47dop H44 6426 0.589 1.801 1.614 -0.9165 1.0628 -1.7479 47dop H34 6427 0.950 1.774 1.651 0.4823 1.1516 -2.0324 47dop H35 6428 0.956 1.907 1.767 -0.1953 -2.3386 0.5883 47dop H45 6429 0.888 1.989 1.492 -1.1806 -1.9476 0.3096 47dop H46 6430 1.060 1.917 1.516 -1.1715 -2.2589 -0.5131 47dop H47 6431 1.219 2.240 1.763 -3.1988 1.8013 -0.6509 47dop H48 6432 1.287 2.352 1.647 -0.1425 -0.8575 -1.0237 47dop H49 6433 1.485 2.192 1.607 -0.8439 -1.8212 -0.4302 47dop O6 6434 1.414 2.064 1.762 -0.3790 -0.4420 0.6361 47dop C27 6435 1.522 1.993 1.794 -0.7968 0.0057 -0.3271 47dop O8 6436 1.638 2.030 1.772 -0.1029 0.1631 0.1619 47dop C28 6437 1.491 1.862 1.862 0.1695 -0.3909 -0.3143 47dop H52 6438 1.529 1.780 1.801 -0.1273 -0.2629 -0.6721 47dop H53 6439 1.382 1.858 1.868 0.1687 -3.8295 -0.5551 47dop C29 6440 1.553 1.868 2.003 -0.3296 0.6039 -0.3229 47dop H54 6441 1.662 1.867 2.005 -0.3380 0.5407 0.6522 47dop H55 6442 1.526 1.775 2.053 -2.4998 2.0033 1.3118 47dop C30 6443 1.509 1.987 2.086 1.0980 0.9966 0.6119 47dop H56 6444 1.401 1.997 2.090 0.9292 -0.9112 1.6325 47dop H57 6445 1.542 2.072 2.025 1.1462 1.1870 0.9021 47dop C31 6446 1.562 1.982 2.228 0.4070 0.6531 0.6561 47dop H58 6447 1.658 1.929 2.228 1.6733 2.8105 1.3794 47dop H59 6448 1.490 1.926 2.287 -0.7150 1.6188 0.2396 47dop C32 6449 1.565 2.126 2.285 0.6778 -0.1858 0.0522 47dop H60 6450 1.465 2.167 2.274 1.0187 0.0085 -3.3362 47dop H61 6451 1.641 2.180 2.227 0.7184 2.1898 2.1528 47dop C33 6452 1.616 2.123 2.432 0.1977 1.0259 0.6719 47dop H62 6453 1.719 2.088 2.424 -0.2950 -0.0395 -3.7249 47dop H63 6454 1.548 2.057 2.486 -2.3033 0.7465 -2.4812 47dop C34 6455 1.610 2.263 2.503 0.0997 0.2704 0.2521 47dop H64 6456 1.506 2.297 2.498 -0.3672 -1.3156 -2.5363 47dop H65 6457 1.668 2.337 2.447 1.2274 -0.2778 0.6573 47dop C35 6458 1.653 2.259 2.648 0.0053 -0.2408 0.3742 47dop H66 6459 1.758 2.280 2.665 0.0334 1.6351 -1.6987 47dop C36 6460 1.571 2.236 2.743 -0.0437 0.2199 -0.1862 47dop H67 6461 1.612 2.243 2.843 -0.4671 1.6918 -0.0876 47dop C37 6462 1.426 2.210 2.743 0.1150 0.0991 0.0472 47dop H68 6463 1.381 2.247 2.651 -0.0738 0.7370 0.3901 47dop H69 6464 1.387 2.275 2.821 -0.7699 0.4628 -0.6890 47dop C38 6465 1.388 2.065 2.770 -0.2366 0.3744 0.4364 47dop H70 6466 1.459 2.022 2.841 -1.1880 -1.0552 0.5640 47dop H71 6467 1.398 2.012 2.674 -1.4082 -0.4119 0.7166 47dop C39 6468 1.242 2.042 2.804 0.2376 -0.2509 -0.3936 47dop H72 6469 1.219 1.935 2.797 0.5797 -0.2698 -1.4580 47dop H73 6470 1.185 2.103 2.734 -0.0388 0.9714 0.8675 47dop C40 6471 1.200 2.077 2.947 0.5990 -0.2646 -0.6733 47dop H74 6472 1.233 2.175 2.983 -0.0377 -1.2122 2.9018 47dop H75 6473 1.253 2.014 3.018 1.5337 -1.5595 -2.4363 47dop C41 6474 1.051 2.056 2.974 0.3268 -0.8289 0.0232 47dop H76 6475 1.038 1.948 2.974 -0.7690 -0.7083 0.3321 47dop H77 6476 1.000 2.098 2.887 0.0114 1.1185 1.0834 47dop C42 6477 0.994 2.135 3.088 0.1011 0.3451 -0.6069 47dop H78 6478 0.975 2.238 3.057 0.7364 0.9620 0.9446 47dop H79 6479 1.071 2.144 3.165 -1.5962 2.5182 0.9688 47dop C43 6480 0.863 2.072 3.140 0.3001 -0.2836 0.0861 47dop H80 6481 0.813 2.029 3.053 -0.6530 -0.8140 0.8763 47dop H81 6482 0.798 2.148 3.183 -1.0882 -1.0024 -0.6704 47dop C44 6483 0.884 1.955 3.242 0.7635 -0.2075 -0.8138 47dop H82 6484 0.930 1.874 3.185 0.5606 -0.7828 -0.1742 47dop H83 6485 0.789 1.913 3.277 -0.5690 1.6614 -2.0031 47dop H84 6486 0.954 1.986 3.320 1.2260 -1.6384 -0.6357 48dop C18 6487 0.751 3.678 3.347 0.1701 0.7555 1.1992 48dop H31 6488 0.757 3.694 3.455 4.0798 0.0151 1.2385 48dop H32 6489 0.828 3.601 3.334 -1.8694 -1.2109 0.0136 48dop H33 6490 0.659 3.637 3.304 1.0024 -0.7977 0.8169 48dop C17 6491 0.787 3.810 3.269 0.0293 0.4991 0.0652 48dop H29 6492 0.745 3.795 3.169 -0.2978 -0.0368 0.2749 48dop H30 6493 0.728 3.889 3.316 0.0431 0.5428 0.0072 48dop C16 6494 0.929 3.843 3.291 -0.6579 0.0403 -0.1889 48dop H27 6495 0.943 3.877 3.394 -0.1431 -3.2470 0.9353 48dop H28 6496 0.975 3.745 3.274 1.1482 0.9660 -0.9663 48dop C15 6497 0.985 3.948 3.197 0.4389 -0.1348 -0.3959 48dop H25 6498 0.956 3.936 3.092 1.8852 2.0891 -1.1187 48dop H26 6499 0.950 4.043 3.238 0.1002 -1.7295 3.3827 48dop C14 6500 1.139 3.937 3.204 -0.1312 -0.4681 0.0302 48dop H23 6501 1.176 3.971 3.301 -1.0360 -1.0215 0.5805 48dop H24 6502 1.169 3.833 3.193 -0.7146 -0.4687 -1.9914 48dop C13 6503 1.203 4.029 3.100 -0.2762 -0.0646 0.0368 48dop H21 6504 1.184 3.980 3.004 0.6663 -1.1533 0.3842 48dop H22 6505 1.159 4.128 3.087 -0.4641 -0.1070 0.3437 48dop C12 6506 1.354 4.034 3.118 -0.1650 0.5779 -0.0384 48dop H19 6507 1.381 4.090 3.208 0.3418 -1.3452 1.0732 48dop H20 6508 1.395 3.934 3.137 -1.3922 -0.0945 -0.7880 48dop C11 6509 1.428 4.110 3.007 0.2903 -0.1192 -0.2058 48dop H17 6510 1.439 4.037 2.926 -0.5336 -0.4392 -0.0372 48dop H18 6511 1.367 4.195 2.975 0.5711 -1.3187 -4.5359 48dop C10 6512 1.563 4.150 3.054 -0.6433 0.3510 -0.7529 48dop H16 6513 1.556 4.232 3.124 1.0881 2.4333 -2.8700 48dop C9 6514 1.682 4.105 3.022 0.6003 -0.8514 1.3058 48dop H15 6515 1.765 4.160 3.066 0.4884 0.7939 -0.3915 48dop C8 6516 1.716 4.019 2.902 0.3533 0.1628 0.4790 48dop H13 6517 1.823 4.000 2.909 0.5130 0.6171 -0.5274 48dop H14 6518 1.659 3.926 2.904 -1.8984 1.4536 0.2632 48dop C7 6519 1.694 4.092 2.769 0.0489 0.2403 0.0194 48dop H11 6520 1.703 4.015 2.692 -1.4035 1.2689 -1.2413 48dop H12 6521 1.594 4.137 2.773 -0.9347 -1.8396 0.1444 48dop C6 6522 1.804 4.202 2.743 -0.4328 -0.1063 0.2737 48dop H9 6523 1.797 4.277 2.822 2.1266 -0.5152 0.9758 48dop H10 6524 1.904 4.159 2.744 1.2662 3.4473 1.3261 48dop C5 6525 1.782 4.268 2.598 -0.2863 0.2587 -1.1424 48dop H7 6526 1.867 4.333 2.580 0.9933 -0.4349 1.8387 48dop H8 6527 1.782 4.195 2.517 -0.2772 -0.9687 -0.0694 48dop C4 6528 1.653 4.354 2.590 0.1451 -0.0553 0.8699 48dop H5 6529 1.556 4.305 2.598 -0.9034 1.3011 -2.1195 48dop H6 6530 1.661 4.426 2.672 1.1292 0.1295 0.6242 48dop C3 6531 1.655 4.427 2.450 -0.0054 0.3107 0.5727 48dop H3 6532 1.753 4.446 2.405 -0.1054 1.0054 0.6411 48dop H4 6533 1.619 4.356 2.376 0.5211 1.0138 -0.3797 48dop C2 6534 1.560 4.546 2.439 -0.0561 -0.6707 -0.2576 48dop H1 6535 1.459 4.519 2.472 0.0151 -1.3268 -0.5569 48dop H2 6536 1.593 4.626 2.506 -0.1935 -0.5705 -0.3101 48dop C1 6537 1.553 4.617 2.313 -0.3029 0.3881 0.0548 48dop O1 6538 1.648 4.620 2.236 -0.0145 0.1075 -0.5565 48dop O7 6539 1.439 4.693 2.297 0.7163 0.1552 0.0972 48dop C26 6540 1.403 4.770 2.179 0.7817 -0.4036 -0.2702 48dop H50 6541 1.478 4.847 2.162 -1.4027 1.4260 -2.2384 48dop H51 6542 1.410 4.703 2.093 2.4840 -0.0479 -0.4404 48dop C25 6543 1.260 4.820 2.186 0.0539 -0.3097 0.3334 48dop C24 6544 1.203 4.863 2.047 0.1115 0.5708 -0.2688 48dop O4 6545 1.064 4.903 2.055 -0.1460 -0.4632 0.0397 48dop P1 6546 1.012 4.991 1.934 -0.4119 -0.0474 0.2068 48dop O2 6547 1.051 4.937 1.803 -0.5348 0.3700 -0.6065 48dop O3 6548 0.868 5.009 1.916 0.0419 -0.0865 -0.9334 48dop O5 6549 1.092 5.124 1.955 -0.3459 0.3769 -0.2209 48dop C23 6550 1.052 5.246 1.890 -0.1857 -0.3619 0.9589 48dop C19 6551 1.130 5.361 1.957 -0.9476 0.4475 0.0111 48dop N1 6552 1.151 5.481 1.862 -0.7150 0.1519 -0.2515 48dop C20 6553 1.241 5.443 1.751 0.4550 -0.8440 -0.2018 48dop H36 6554 1.191 5.381 1.676 3.4875 -3.0751 -0.5538 48dop H37 6555 1.321 5.381 1.790 0.4303 -1.2302 -0.7511 48dop H38 6556 1.275 5.534 1.702 -0.5259 -0.1109 0.4374 48dop C21 6557 1.208 5.598 1.925 -0.3653 0.6101 0.0562 48dop H39 6558 1.259 5.662 1.852 1.2326 -0.2215 0.3871 48dop H40 6559 1.121 5.658 1.951 -0.2218 0.4785 0.8710 48dop H41 6560 1.272 5.586 2.013 0.1318 2.0549 -0.0703 48dop C22 6561 1.020 5.540 1.812 0.1038 -0.0734 0.3037 48dop H42 6562 0.987 5.467 1.738 2.3519 -2.5299 1.5692 48dop H43 6563 1.047 5.637 1.770 -1.4672 0.2944 0.1006 48dop H44 6564 0.957 5.568 1.896 -1.2017 2.0187 -1.2811 48dop H34 6565 1.078 5.394 2.047 -2.8996 -1.6253 -0.2569 48dop H35 6566 1.233 5.328 1.977 0.3694 3.3991 -1.3819 48dop H45 6567 1.088 5.242 1.787 0.6994 -0.3951 1.2614 48dop H46 6568 0.944 5.258 1.900 -0.5461 -2.6150 0.1957 48dop H47 6569 1.270 4.931 1.994 1.5450 0.2749 1.0864 48dop H48 6570 1.206 4.770 1.990 -0.0876 0.8125 -0.6812 48dop H49 6571 1.196 4.737 2.218 -0.1904 -0.6323 -0.9458 48dop O6 6572 1.242 4.930 2.273 -0.0191 0.0033 -0.1639 48dop C27 6573 1.291 5.050 2.248 -0.0970 -0.4809 -0.2197 48dop O8 6574 1.374 5.069 2.161 0.4514 0.7305 -0.0776 48dop C28 6575 1.246 5.161 2.345 1.2723 0.4396 -0.1724 48dop H52 6576 1.219 5.105 2.435 0.3836 0.4375 -0.4306 48dop H53 6577 1.151 5.203 2.312 1.3431 0.4933 -0.3048 48dop C29 6578 1.343 5.275 2.362 0.0198 0.0174 -0.1081 48dop H54 6579 1.341 5.335 2.271 2.5196 -1.3082 -1.1643 48dop H55 6580 1.449 5.254 2.378 0.5761 2.0266 -0.8113 48dop C30 6581 1.287 5.359 2.479 -0.3788 -0.3140 -0.3071 48dop H56 6582 1.254 5.294 2.560 0.7441 -1.5006 -0.7706 48dop H57 6583 1.208 5.425 2.443 0.2382 0.1760 -0.7771 48dop C31 6584 1.385 5.470 2.527 -0.0761 0.4976 -0.4162 48dop H58 6585 1.404 5.538 2.443 0.2247 -1.6575 -2.1920 48dop H59 6586 1.477 5.417 2.552 -0.7388 -0.3865 0.1931 48dop C32 6587 1.331 5.556 2.651 -0.1840 0.2437 -0.3767 48dop H60 6588 1.308 5.490 2.736 1.3782 -0.8209 -0.7175 48dop H61 6589 1.231 5.589 2.623 -0.0958 0.4184 -0.4792 48dop C33 6590 1.416 5.683 2.677 -0.2391 0.4444 0.3390 48dop H62 6591 1.419 5.750 2.590 1.4091 -1.0939 -0.8585 48dop H63 6592 1.517 5.655 2.708 -0.3275 -0.5355 -0.2276 48dop C34 6593 1.355 5.768 2.783 0.6167 0.5696 0.0906 48dop H64 6594 1.364 5.715 2.878 -0.0107 0.5970 0.1713 48dop H65 6595 1.251 5.778 2.752 0.4688 -1.8127 -0.3817 48dop C35 6596 1.397 5.911 2.795 -0.4357 0.0422 -0.3060 48dop H66 6597 1.407 5.966 2.702 2.3529 -0.4990 -0.4175 48dop C36 6598 1.417 5.981 2.906 0.3874 -0.6130 0.5368 48dop H67 6599 1.437 6.086 2.887 -0.6114 -0.9322 -3.0900 48dop C37 6600 1.411 5.931 3.048 0.5154 -0.5448 -0.8644 48dop H68 6601 1.398 5.824 3.067 -0.9075 -0.4458 -1.1504 48dop H69 6602 1.320 5.974 3.089 2.2598 -0.2234 3.1263 48dop C38 6603 1.535 5.966 3.132 0.1004 0.2613 0.3375 48dop H70 6604 1.513 5.943 3.237 -0.0712 -0.3033 0.1855 48dop H71 6605 1.551 6.074 3.123 -2.1791 0.5887 -0.4983 48dop C39 6606 1.650 5.896 3.058 -0.7703 0.6845 0.0818 48dop H72 6607 1.683 5.939 2.964 0.2475 1.5490 0.8096 48dop H73 6608 1.621 5.793 3.037 1.8470 -0.4718 1.6608 48dop C40 6609 1.773 5.890 3.142 0.3989 -0.6008 -0.1878 48dop H74 6610 1.806 5.994 3.153 1.0254 -0.8340 0.2339 48dop H75 6611 1.854 5.861 3.074 0.8007 2.7757 -1.3595 48dop C41 6612 1.770 5.795 3.267 -0.9847 0.5369 0.1802 48dop H76 6613 1.748 5.691 3.245 0.9698 -0.2558 1.6907 48dop H77 6614 1.684 5.830 3.326 -0.9714 0.7205 0.0893 48dop C42 6615 1.900 5.797 3.345 -0.5243 0.0150 -1.4323 48dop H78 6616 1.931 5.895 3.381 -3.2818 -0.4873 3.0466 48dop H79 6617 1.977 5.751 3.282 2.2272 1.4634 0.6725 48dop C43 6618 1.885 5.712 3.479 -0.0587 0.1628 0.4624 48dop H80 6619 1.839 5.614 3.465 -0.5583 0.6878 -1.9878 48dop H81 6620 1.818 5.765 3.547 0.3310 1.0796 0.1402 48dop C44 6621 2.023 5.680 3.546 0.4175 0.7489 -0.6683 48dop H82 6622 2.099 5.648 3.474 1.2317 1.9760 -0.3914 48dop H83 6623 2.011 5.599 3.618 -0.9149 -0.8192 -2.5479 48dop H84 6624 2.069 5.770 3.586 1.1555 1.1287 -2.2533 49dop C18 6625 1.789 2.498 2.934 0.3712 -0.6268 -0.0278 49dop H31 6626 1.742 2.466 3.028 -0.3554 -0.9298 -0.4845 49dop H32 6627 1.858 2.418 2.906 0.2865 -0.7644 0.1562 49dop H33 6628 1.721 2.497 2.849 1.5379 -1.3142 -0.9795 49dop C17 6629 1.863 2.632 2.954 0.1398 0.2908 -0.2774 49dop H29 6630 1.805 2.709 3.004 1.4429 1.5582 -0.6347 49dop H30 6631 1.954 2.616 3.012 0.4486 -1.0676 -1.0943 49dop C16 6632 1.916 2.690 2.818 -0.0535 0.6266 0.2098 49dop H27 6633 1.980 2.777 2.833 1.4788 -0.2306 -1.0486 49dop H28 6634 1.990 2.617 2.785 -0.8473 -0.4528 0.7544 49dop C15 6635 1.803 2.701 2.709 -0.7854 0.3200 0.2954 49dop H25 6636 1.785 2.607 2.657 2.5982 -0.7044 0.7887 49dop H26 6637 1.710 2.721 2.763 -0.5264 0.4709 0.6903 49dop C14 6638 1.825 2.806 2.594 -0.3650 -0.2029 0.1050 49dop H23 6639 1.927 2.816 2.556 -0.6367 1.7381 -0.2376 49dop H24 6640 1.769 2.787 2.502 2.4428 0.1501 -1.7911 49dop C13 6641 1.800 2.947 2.652 0.0881 -0.1273 -0.6902 49dop H21 6642 1.693 2.954 2.673 0.0557 0.2686 -0.9931 49dop H22 6643 1.843 2.954 2.752 1.7652 -0.3361 -1.3727 49dop C12 6644 1.850 3.059 2.563 -0.2018 -0.0833 -0.5660 49dop H19 6645 1.836 3.149 2.623 -2.2409 0.3115 -1.5471 49dop H20 6646 1.957 3.046 2.546 0.1609 -0.3967 1.6829 49dop C11 6647 1.772 3.080 2.434 -0.0125 0.3943 -0.2515 49dop H17 6648 1.757 2.983 2.386 -0.5987 0.3365 0.0370 49dop H18 6649 1.674 3.123 2.458 0.3935 2.0159 -1.3841 49dop C10 6650 1.857 3.170 2.343 -0.0326 -0.6973 0.1408 49dop H16 6651 1.885 3.267 2.384 0.1049 -0.2260 -1.0364 49dop C9 6652 1.897 3.154 2.215 -0.5416 0.9140 -0.3898 49dop H15 6653 1.953 3.228 2.159 2.8190 1.5473 3.3774 49dop C8 6654 1.866 3.033 2.129 0.0179 0.2234 -0.4134 49dop H13 6655 1.777 2.977 2.160 0.8441 -1.7292 -1.3597 49dop H14 6656 1.859 3.061 2.024 -0.0759 2.1707 0.0799 49dop C7 6657 1.980 2.928 2.150 -0.2757 0.3031 -0.1559 49dop H11 6658 2.078 2.976 2.158 -0.2346 -0.0728 2.5545 49dop H12 6659 1.967 2.879 2.247 1.0422 -3.2856 -1.6191 49dop C6 6660 1.995 2.813 2.042 -0.0696 -0.1999 0.0609 49dop H9 6661 1.997 2.869 1.948 -1.6159 -0.5542 -0.2069 49dop H10 6662 2.098 2.776 2.050 0.3990 1.3777 2.2551 49dop C5 6663 1.878 2.712 2.048 0.1665 -0.0706 0.2950 49dop H7 6664 1.851 2.685 2.150 3.6644 1.7020 1.8425 49dop H8 6665 1.793 2.756 1.995 0.2463 0.1692 0.3667 49dop C4 6666 1.916 2.583 1.975 -0.2746 0.1433 -0.0318 49dop H5 6667 1.831 2.514 1.976 -0.4144 0.2027 3.6427 49dop H6 6668 1.956 2.590 1.873 4.4014 -0.1485 1.5441 49dop C3 6669 2.033 2.517 2.060 0.2439 -0.0902 -0.0706 49dop H3 6670 2.121 2.580 2.069 0.0005 0.0222 2.3984 49dop H4 6671 2.005 2.505 2.166 -0.9965 -1.4907 -0.5143 49dop C2 6672 2.067 2.375 2.010 -0.2912 0.3963 -0.3821 49dop H1 6673 2.104 2.323 2.098 1.7318 0.4709 -1.1470 49dop H2 6674 1.975 2.323 1.981 -0.3467 -0.0870 0.6246 49dop C1 6675 2.172 2.359 1.903 0.3606 0.0346 0.4785 49dop O1 6676 2.226 2.451 1.848 -0.5040 0.0788 0.5174 49dop O7 6677 2.217 2.230 1.883 0.5409 -0.7834 -0.1342 49dop C26 6678 2.343 2.205 1.824 -0.7508 0.4379 0.5981 49dop H50 6679 2.342 2.245 1.722 -0.2444 0.6018 0.6556 49dop H51 6680 2.424 2.246 1.885 -0.9072 -1.4545 2.1772 49dop C25 6681 2.379 2.054 1.812 -0.0951 0.0228 0.1013 49dop C24 6682 2.268 1.971 1.740 0.5856 -0.2698 -0.4930 49dop O4 6683 2.330 1.853 1.696 0.5984 -0.5509 0.7557 49dop P1 6684 2.385 1.847 1.551 -0.0368 0.6635 -0.0454 49dop O2 6685 2.280 1.827 1.452 0.9187 0.2313 0.4230 49dop O3 6686 2.469 1.965 1.512 -0.3059 -0.3593 0.2991 49dop O5 6687 2.475 1.719 1.569 0.0184 0.4255 -0.1362 49dop C23 6688 2.615 1.726 1.554 -0.0637 0.2612 -0.5718 49dop C19 6689 2.670 1.581 1.564 0.0684 -0.3253 -0.4765 49dop N1 6690 2.644 1.499 1.440 0.2651 -0.0713 0.3722 49dop C20 6691 2.502 1.512 1.394 0.2811 -0.0186 -0.1152 49dop H36 6692 2.491 1.619 1.378 0.1101 0.0228 0.2754 49dop H37 6693 2.436 1.493 1.479 1.4906 3.6657 1.8393 49dop H38 6694 2.475 1.455 1.305 -0.5201 0.2249 -0.0407 49dop C21 6695 2.688 1.359 1.452 -0.1817 0.6149 -0.6475 49dop H39 6696 2.744 1.335 1.362 4.9644 -0.7395 2.4628 49dop H40 6697 2.600 1.299 1.478 -1.1270 2.7619 1.5045 49dop H41 6698 2.758 1.342 1.534 -1.1957 -0.1940 0.0830 49dop C22 6699 2.737 1.552 1.334 0.6279 0.8745 1.0644 49dop H42 6700 2.733 1.660 1.319 -0.2503 0.6431 -0.6334 49dop H43 6701 2.707 1.513 1.236 1.3069 -0.2699 1.2888 49dop H44 6702 2.840 1.518 1.349 0.3337 -0.5447 0.0827 49dop H34 6703 2.779 1.583 1.567 0.0499 0.9750 0.5387 49dop H35 6704 2.635 1.528 1.652 1.7368 0.6768 0.8430 49dop H45 6705 2.637 1.770 1.457 -2.7767 -0.2522 -1.4943 49dop H46 6706 2.648 1.776 1.646 -2.3179 0.8684 -0.0417 49dop H47 6707 2.191 1.949 1.814 1.8319 1.0277 1.2655 49dop H48 6708 2.231 2.025 1.652 0.0824 -0.2549 -0.2751 49dop H49 6709 2.476 2.040 1.764 0.1433 -0.0933 0.6209 49dop O6 6710 2.393 2.007 1.947 0.3828 -0.0063 0.3509 49dop C27 6711 2.511 2.017 2.012 -0.5314 -0.1973 1.0014 49dop O8 6712 2.609 2.082 1.971 0.1389 0.3031 0.4444 49dop C28 6713 2.517 1.942 2.135 -0.6646 -0.7882 0.7180 49dop H52 6714 2.610 1.885 2.127 0.0845 0.5414 -0.7242 49dop H53 6715 2.430 1.877 2.139 -0.9381 -0.4277 0.6605 49dop C29 6716 2.522 2.035 2.262 0.3527 0.3487 0.0274 49dop H54 6717 2.418 2.065 2.271 -0.5009 -2.7151 1.3361 49dop H55 6718 2.598 2.113 2.251 0.2441 0.8394 2.3375 49dop C30 6719 2.552 1.946 2.382 -0.2800 0.2527 -0.5090 49dop H56 6720 2.655 1.912 2.370 0.1792 1.2702 0.4120 49dop H57 6721 2.485 1.860 2.383 0.4827 -0.3444 -0.3874 49dop C31 6722 2.544 2.019 2.519 -0.4758 0.2244 -0.5332 49dop H58 6723 2.442 2.057 2.535 0.6150 2.7055 1.2709 49dop H59 6724 2.606 2.109 2.517 -0.1949 0.0218 -0.8086 49dop C32 6725 2.593 1.916 2.621 -0.6204 -0.8975 -0.5221 49dop H60 6726 2.690 1.877 2.592 -0.2972 -0.1006 -0.5361 49dop H61 6727 2.527 1.830 2.629 0.4214 -1.5226 1.8688 49dop C33 6728 2.625 1.978 2.758 0.2985 0.7287 0.6475 49dop H62 6729 2.551 2.050 2.794 1.4645 1.9367 0.7135 49dop H63 6730 2.722 2.028 2.752 1.6465 -1.7066 0.7755 49dop C34 6731 2.642 1.873 2.875 0.1247 -0.3977 0.6739 49dop H64 6732 2.550 1.814 2.875 0.4486 -0.9091 0.7755 49dop H65 6733 2.649 1.931 2.968 -1.7955 0.7810 0.1409 49dop C35 6734 2.760 1.781 2.856 0.1167 0.1220 -0.4930 49dop H66 6735 2.856 1.817 2.890 1.1940 -1.9168 -1.1977 49dop C36 6736 2.755 1.656 2.816 0.4989 0.0998 0.3786 49dop H67 6737 2.843 1.593 2.824 -0.0260 -0.8177 -0.8495 49dop C37 6738 2.630 1.581 2.775 -0.7112 -0.1908 -0.3028 49dop H68 6739 2.655 1.506 2.701 -0.1295 0.1159 -0.4203 49dop H69 6740 2.551 1.640 2.727 -0.1433 -0.7967 -2.0120 49dop C38 6741 2.564 1.500 2.891 -0.1914 0.3839 -0.5391 49dop H70 6742 2.490 1.438 2.838 0.6214 -1.4687 0.3914 49dop H71 6743 2.505 1.565 2.954 0.0832 1.1511 -1.0650 49dop C39 6744 2.665 1.414 2.970 0.0825 0.2029 -0.3958 49dop H72 6745 2.742 1.469 3.025 -2.0648 1.2102 1.8066 49dop H73 6746 2.709 1.348 2.895 -0.9000 -0.8792 -0.0595 49dop C40 6747 2.581 1.322 3.070 -0.2007 -0.0842 -0.0960 49dop H74 6748 2.498 1.276 3.016 -1.6527 2.6123 -0.3453 49dop H75 6749 2.533 1.379 3.150 0.2874 -1.8311 1.5140 49dop C41 6750 2.673 1.213 3.134 0.2326 -0.3479 -0.4131 49dop H76 6751 2.740 1.254 3.210 0.4916 0.5139 -1.0917 49dop H77 6752 2.744 1.173 3.063 -0.3170 -1.5658 -0.3003 49dop C42 6753 2.593 1.106 3.205 0.2537 0.7212 -0.7124 49dop H78 6754 2.665 1.038 3.252 1.0412 1.0209 -1.4635 49dop H79 6755 2.535 1.054 3.129 0.2596 0.8397 -0.7985 49dop C43 6756 2.493 1.151 3.313 -0.1622 -0.3451 0.0767 49dop H80 6757 2.414 1.199 3.256 -1.9468 -1.8353 1.1761 49dop H81 6758 2.540 1.219 3.385 -1.2100 -0.5860 1.0024 49dop C44 6759 2.429 1.027 3.383 -0.0381 -0.2164 -0.3126 49dop H82 6760 2.349 1.061 3.449 2.0025 -0.1352 2.3056 49dop H83 6761 2.507 0.976 3.440 0.1396 0.4145 0.0204 49dop H84 6762 2.390 0.959 3.308 -1.9457 0.3317 0.1298 50dop C18 6763 2.053 2.740 3.801 -0.1495 -0.2323 -0.0336 50dop H31 6764 1.964 2.709 3.857 -0.0240 -0.6660 -0.0699 50dop H32 6765 2.056 2.848 3.817 -2.6273 -0.2341 0.7945 50dop H33 6766 2.142 2.705 3.853 0.1709 0.5218 -0.0560 50dop C17 6767 2.064 2.716 3.651 0.0381 -0.3830 -0.2518 50dop H29 6768 1.967 2.730 3.602 1.4476 -1.0276 -3.5088 50dop H30 6769 2.147 2.779 3.620 -0.2043 0.1360 0.1574 50dop C16 6770 2.108 2.566 3.627 0.8326 0.2990 -0.0432 50dop H27 6771 2.201 2.536 3.676 0.1898 -1.3462 0.2339 50dop H28 6772 2.030 2.498 3.661 0.5571 0.7511 0.2476 50dop C15 6773 2.127 2.546 3.476 0.7439 0.7077 -0.5072 50dop H25 6774 2.051 2.602 3.422 -0.2016 0.2890 0.3607 50dop H26 6775 2.224 2.580 3.440 -0.2528 2.7874 -1.3746 50dop C14 6776 2.111 2.400 3.434 0.2164 -0.6199 0.1842 50dop H23 6777 2.198 2.339 3.460 1.2985 1.1482 0.9700 50dop H24 6778 2.021 2.358 3.479 -1.0678 -0.0204 -1.6792 50dop C13 6779 2.090 2.382 3.284 0.0514 -0.3732 -0.3246 50dop H21 6780 2.019 2.454 3.241 0.5810 0.2053 -0.2456 50dop H22 6781 2.183 2.389 3.226 -0.2774 -1.1361 -0.9701 50dop C12 6782 2.039 2.239 3.253 0.3159 -0.5438 -0.5305 50dop H19 6783 2.085 2.173 3.326 1.5230 0.7025 -0.1243 50dop H20 6784 1.932 2.223 3.267 0.4792 -0.8068 0.4739 50dop C11 6785 2.090 2.196 3.118 0.6881 -0.1645 -0.4287 50dop H17 6786 2.072 2.278 3.049 0.7646 -0.1814 -0.4689 50dop H18 6787 2.198 2.176 3.122 0.7347 0.0485 -0.6504 50dop C10 6788 2.020 2.062 3.083 0.3344 0.0119 -0.2263 50dop H16 6789 2.015 1.988 3.162 -1.8694 -0.7470 -0.9862 50dop C9 6790 1.975 2.021 2.960 0.0606 0.2916 0.4359 50dop H15 6791 1.934 1.923 2.937 -0.0954 0.4176 0.1801 50dop C8 6792 1.966 2.093 2.828 -0.9148 -0.7752 -0.2667 50dop H13 6793 1.868 2.127 2.794 0.1189 2.8521 -0.0015 50dop H14 6794 2.014 2.190 2.841 2.6532 -2.1487 -1.8669 50dop C7 6795 2.031 2.013 2.715 -0.0653 0.6838 0.2215 50dop H11 6796 2.135 2.007 2.749 -0.9735 1.7594 3.5660 50dop H12 6797 1.992 1.911 2.711 1.9423 -0.1816 1.1358 50dop C6 6798 2.029 2.103 2.581 -0.1198 0.0199 0.2377 50dop H9 6799 1.930 2.147 2.563 -0.6588 -1.9209 -1.9933 50dop H10 6800 2.089 2.194 2.595 -0.8855 0.3527 1.6204 50dop C5 6801 2.078 2.016 2.465 -0.1146 -0.3695 0.3158 50dop H7 6802 2.184 1.992 2.476 -0.1001 -0.3780 0.1485 50dop H8 6803 2.014 1.928 2.468 1.0493 -1.2546 -0.0963 50dop C4 6804 2.052 2.073 2.325 -0.3874 0.2557 0.5696 50dop H5 6805 1.948 2.106 2.320 -1.2359 -2.1261 1.4889 50dop H6 6806 2.105 2.169 2.321 -0.7979 0.4737 0.2779 50dop C3 6807 2.097 1.983 2.200 -0.0490 -0.2204 0.7468 50dop H3 6808 2.093 2.036 2.104 1.4049 -0.3968 0.5708 50dop H4 6809 2.205 1.966 2.208 -0.0118 -0.5091 -0.1998 50dop C2 6810 2.032 1.847 2.191 0.2549 -0.6214 -0.6653 50dop H1 6811 2.056 1.777 2.272 -1.6816 0.0935 0.6093 50dop H2 6812 1.930 1.881 2.209 0.5768 0.9576 -1.6035 50dop C1 6813 2.041 1.785 2.058 -0.4575 -0.7484 -0.7458 50dop O1 6814 1.939 1.770 1.992 -0.4881 0.8550 -0.0123 50dop O7 6815 2.164 1.742 2.037 -0.1568 -0.6656 -0.6651 50dop C26 6816 2.180 1.639 1.941 0.3921 0.1685 0.1528 50dop H50 6817 2.123 1.548 1.960 -0.1613 0.5829 0.5122 50dop H51 6818 2.146 1.673 1.843 -1.8567 0.1030 0.8644 50dop C25 6819 2.336 1.607 1.934 0.0621 0.3858 0.1090 50dop C24 6820 2.379 1.531 1.809 -0.2464 -0.1116 -0.5515 50dop O4 6821 2.309 1.400 1.814 -0.6402 -0.7248 -0.4374 50dop P1 6822 2.327 1.309 1.688 0.6500 -0.1142 0.1060 50dop O2 6823 2.283 1.363 1.557 0.1980 0.2421 -0.3386 50dop O3 6824 2.467 1.269 1.655 0.7137 -0.0080 0.4007 50dop O5 6825 2.232 1.180 1.714 -0.5025 0.7954 0.8561 50dop C23 6826 2.094 1.171 1.674 -0.2445 0.3960 0.0840 50dop C19 6827 2.044 1.029 1.711 -0.1831 0.0224 0.2369 50dop N1 6828 2.084 0.914 1.615 -0.4098 -0.7427 -0.4638 50dop C20 6829 2.062 0.949 1.465 -0.7106 -0.3578 -0.0812 50dop H36 6830 2.115 0.868 1.414 0.3816 -3.0883 4.7672 50dop H37 6831 2.109 1.043 1.436 -3.0326 0.8962 -0.0743 50dop H38 6832 1.957 0.961 1.438 -0.4403 -1.1553 -1.5863 50dop C21 6833 2.002 0.798 1.649 -1.0524 0.7484 -0.6675 50dop H39 6834 2.041 0.705 1.607 2.0139 0.4684 2.3485 50dop H40 6835 1.899 0.823 1.624 -1.5361 -2.0235 -1.7814 50dop H41 6836 2.016 0.783 1.756 3.2053 -2.3414 -1.3835 50dop C22 6837 2.226 0.879 1.656 0.9334 -0.0898 -0.2812 50dop H42 6838 2.263 0.810 1.581 0.2569 -0.0238 -0.6794 50dop H43 6839 2.234 0.836 1.756 5.1682 0.5927 -0.1026 50dop H44 6840 2.284 0.971 1.666 -0.4272 0.6758 0.9755 50dop H34 6841 2.072 1.016 1.815 -1.3021 2.7841 0.9722 50dop H35 6842 1.935 1.032 1.705 -0.1295 0.1782 -0.8411 50dop H45 6843 2.039 1.246 1.732 -0.1619 0.2108 0.4013 50dop H46 6844 2.078 1.184 1.567 0.9716 -0.7321 -0.2649 50dop H47 6845 2.337 1.586 1.724 -0.1787 0.3592 -0.2840 50dop H48 6846 2.487 1.521 1.801 0.0240 -1.6423 2.8991 50dop H49 6847 2.385 1.705 1.943 1.0512 -0.0745 -0.1200 50dop O6 6848 2.375 1.538 2.053 -0.0874 0.0789 -0.1576 50dop C27 6849 2.506 1.531 2.089 0.7639 -0.3502 0.1199 50dop O8 6850 2.603 1.549 2.022 0.1519 0.2998 0.1699 50dop C28 6851 2.518 1.498 2.233 0.3445 -0.5281 0.5178 50dop H52 6852 2.477 1.397 2.239 2.1700 -1.5736 -2.5049 50dop H53 6853 2.457 1.570 2.288 2.0576 1.7571 -0.4241 50dop C29 6854 2.667 1.504 2.273 -0.0894 -0.8625 -0.0453 50dop H54 6855 2.710 1.604 2.265 1.1721 -1.4110 -0.2810 50dop H55 6856 2.722 1.434 2.210 2.3048 -1.2040 2.2695 50dop C30 6857 2.692 1.454 2.420 0.5065 -0.0971 0.2551 50dop H56 6858 2.656 1.351 2.423 -5.4668 1.5042 -2.1400 50dop H57 6859 2.629 1.505 2.492 0.1535 -0.5938 0.3026 50dop C31 6860 2.837 1.481 2.470 -0.3299 0.3819 -0.1363 50dop H58 6861 2.846 1.579 2.516 2.8754 0.4488 -0.6858 50dop H59 6862 2.906 1.472 2.386 0.1425 0.6625 0.2146 50dop C32 6863 2.866 1.367 2.572 0.6588 -0.0976 -0.7150 50dop H60 6864 2.861 1.269 2.524 -0.6337 -0.6778 0.5171 50dop H61 6865 2.802 1.361 2.660 -0.0633 2.0630 -1.0179 50dop C33 6866 3.010 1.386 2.626 0.2463 0.9988 0.1589 50dop H62 6867 3.017 1.472 2.693 1.3697 -0.6238 2.2725 50dop H63 6868 3.071 1.423 2.544 -0.6268 -0.4906 -1.2314 50dop C34 6869 3.075 1.258 2.694 -0.3304 0.2481 -0.4478 50dop H64 6870 3.086 1.174 2.625 2.4898 -0.3209 0.5999 50dop H65 6871 2.997 1.227 2.764 -1.4199 -1.2664 -2.2211 50dop C35 6872 3.214 1.293 2.746 0.3849 -0.5261 -1.1454 50dop H66 6873 3.282 1.318 2.665 1.7955 0.4560 0.2705 50dop C36 6874 3.246 1.326 2.874 0.9325 0.1640 -0.7467 50dop H67 6875 3.343 1.375 2.879 0.9078 0.2248 -0.8900 50dop C37 6876 3.153 1.314 2.993 0.7629 -0.0336 0.4486 50dop H68 6877 3.210 1.284 3.081 0.6292 -1.3095 0.1144 50dop H69 6878 3.072 1.243 2.977 0.1525 0.7322 0.1032 50dop C38 6879 3.087 1.445 3.015 -0.6843 0.2499 -0.6338 50dop H70 6880 3.002 1.439 3.083 0.9009 0.1983 1.4691 50dop H71 6881 3.051 1.493 2.924 -1.7920 -0.2170 -0.4572 50dop C39 6882 3.188 1.535 3.086 0.2079 0.8327 -0.4900 50dop H72 6883 3.286 1.539 3.039 0.6521 -0.5265 0.2661 50dop H73 6884 3.200 1.489 3.185 0.9363 -1.4240 -1.5616 50dop C40 6885 3.132 1.676 3.113 0.3977 0.2235 0.0991 50dop H74 6886 3.032 1.666 3.157 0.0052 0.5630 -0.7039 50dop H75 6887 3.112 1.731 3.021 -0.3347 -1.9497 -1.1222 50dop C41 6888 3.214 1.748 3.217 -0.4727 0.3964 -0.0464 50dop H76 6889 3.208 1.697 3.313 -0.6441 1.5107 0.5573 50dop H77 6890 3.163 1.844 3.225 1.2763 1.2474 1.9879 50dop C42 6891 3.359 1.773 3.184 0.1311 0.2584 0.2655 50dop H78 6892 3.359 1.810 3.081 -1.2350 0.6047 0.3638 50dop H79 6893 3.411 1.677 3.181 -0.3061 0.0207 -2.7913 50dop C43 6894 3.425 1.871 3.277 1.0273 -0.1358 0.8045 50dop H80 6895 3.444 1.825 3.374 1.7633 -3.8511 -0.9432 50dop H81 6896 3.352 1.953 3.275 -1.7767 -2.3272 -3.7616 50dop C44 6897 3.561 1.920 3.236 -0.7454 -0.3977 0.4979 50dop H82 6898 3.547 1.987 3.150 -0.4779 0.0442 0.7936 50dop H83 6899 3.626 1.839 3.204 -0.6200 -0.4512 0.8827 50dop H84 6900 3.613 1.981 3.310 1.0122 0.4354 -1.3465 51dop C18 6901 3.866 3.927 2.318 0.1540 0.1767 -0.1458 51dop H31 6902 3.872 3.830 2.369 2.7821 -1.4474 -3.1958 51dop H32 6903 3.762 3.958 2.319 -0.5038 -1.7135 -2.1449 51dop H33 6904 3.929 3.992 2.379 -0.4320 -2.6737 3.9622 51dop C17 6905 3.900 3.907 2.169 -0.1191 0.8322 -0.1955 51dop H29 6906 3.837 3.835 2.117 0.5246 1.1796 -1.5005 51dop H30 6907 3.873 4.002 2.121 -0.4853 1.4327 1.1717 51dop C16 6908 4.041 3.862 2.150 0.0973 0.0670 -0.4898 51dop H27 6909 4.077 3.876 2.048 2.5718 -0.8057 0.1905 51dop H28 6910 4.109 3.921 2.212 -0.5789 -0.9327 1.3012 51dop C15 6911 4.054 3.716 2.187 0.3622 0.5058 -0.0632 51dop H25 6912 4.037 3.700 2.294 -1.1191 3.4524 0.2471 51dop H26 6913 3.980 3.658 2.130 0.2674 -0.4793 1.0180 51dop C14 6914 4.190 3.645 2.157 0.2072 0.0074 -0.7519 51dop H23 6915 4.230 3.672 2.060 -1.8680 -0.1122 -1.7004 51dop H24 6916 4.271 3.684 2.219 1.6723 -0.2418 -2.4208 51dop C13 6917 4.182 3.494 2.164 -0.3483 -1.0946 0.0724 51dop H21 6918 4.145 3.467 2.263 -1.1537 -0.0843 0.0627 51dop H22 6919 4.104 3.464 2.094 0.0017 -1.5221 -0.1384 51dop C12 6920 4.326 3.445 2.137 0.6382 0.7811 -0.6216 51dop H19 6921 4.375 3.487 2.049 -0.0372 -0.2838 -1.5333 51dop H20 6922 4.390 3.480 2.219 -0.6003 0.8041 0.3612 51dop C11 6923 4.334 3.295 2.128 0.1578 -1.0508 0.6502 51dop H17 6924 4.305 3.247 2.221 -0.0165 0.0488 1.1780 51dop H18 6925 4.263 3.273 2.048 0.8147 -2.6386 0.4777 51dop C10 6926 4.476 3.255 2.093 -0.4165 0.8348 0.2229 51dop H16 6927 4.514 3.307 2.005 1.2541 0.0324 0.4196 51dop C9 6928 4.559 3.181 2.163 -0.3302 0.4785 1.0926 51dop H15 6929 4.658 3.170 2.120 -1.0717 -2.0440 -0.1377 51dop C8 6930 4.546 3.108 2.292 -0.1853 0.2248 -0.1229 51dop H13 6931 4.629 3.123 2.361 -0.2797 -0.3644 0.1256 51dop H14 6932 4.457 3.150 2.339 -0.4113 -0.2415 -0.1310 51dop C7 6933 4.512 2.953 2.276 -0.4692 -0.2823 -0.0361 51dop H11 6934 4.498 2.918 2.379 0.2418 -1.6693 -0.3940 51dop H12 6935 4.424 2.942 2.213 -1.3337 -1.9038 1.3716 51dop C6 6936 4.633 2.879 2.207 -0.1168 -0.4404 0.6820 51dop H9 6937 4.653 2.920 2.108 0.5934 -0.8050 0.6697 51dop H10 6938 4.722 2.894 2.267 -1.1437 -2.3208 2.8545 51dop C5 6939 4.609 2.724 2.187 -0.2577 -0.1498 -0.1109 51dop H7 6940 4.600 2.680 2.286 1.3044 -3.6937 -1.3916 51dop H8 6941 4.522 2.709 2.123 0.7832 0.7069 -1.8007 51dop C4 6942 4.727 2.650 2.134 0.0932 0.7479 0.1297 51dop H5 6943 4.748 2.688 2.034 1.6999 -4.4031 -1.8275 51dop H6 6944 4.817 2.646 2.196 -0.6423 -0.9978 1.1613 51dop C3 6945 4.703 2.498 2.108 0.2000 0.3333 -0.1464 51dop H3 6946 4.614 2.491 2.045 0.0212 -0.1328 0.1526 51dop H4 6947 4.785 2.457 2.049 0.9298 0.3893 0.8061 51dop C2 6948 4.695 2.415 2.241 0.2809 -0.4420 0.0896 51dop H1 6949 4.789 2.410 2.297 -0.5555 -0.2629 1.5494 51dop H2 6950 4.626 2.451 2.317 -3.4997 -3.9388 -1.3489 51dop C1 6951 4.647 2.270 2.215 -0.1035 0.1186 0.3288 51dop O1 6952 4.717 2.177 2.183 -0.0024 -0.3175 0.7062 51dop O7 6953 4.513 2.256 2.217 -0.3388 0.4919 0.0579 51dop C26 6954 4.437 2.134 2.176 -0.2649 0.5137 0.4815 51dop H50 6955 4.332 2.161 2.166 -0.9918 -1.8222 1.1876 51dop H51 6956 4.479 2.115 2.077 0.0584 0.2674 0.6630 51dop C25 6957 4.460 2.007 2.262 -0.4106 0.4234 0.0601 51dop C24 6958 4.410 1.882 2.189 0.8140 -0.0372 0.9279 51dop O4 6959 4.269 1.886 2.176 0.4430 -0.4191 -0.2697 51dop P1 6960 4.207 1.771 2.081 0.4239 -0.1163 0.1705 51dop O2 6961 4.063 1.804 2.059 0.3209 -0.5515 -0.4368 51dop O3 6962 4.256 1.771 1.945 0.2184 -0.1125 -0.0276 51dop O5 6963 4.217 1.617 2.138 0.5391 -0.4235 -0.5360 51dop C23 6964 4.290 1.518 2.064 -0.4716 0.3368 -0.0532 51dop C19 6965 4.281 1.392 2.149 0.6881 0.5224 -0.3122 51dop N1 6966 4.314 1.268 2.073 -0.5562 0.0306 -0.0041 51dop C20 6967 4.224 1.248 1.951 -0.3357 0.7557 0.0169 51dop H36 6968 4.223 1.343 1.897 -3.3972 0.6396 -0.3160 51dop H37 6969 4.125 1.230 1.994 -0.1273 -0.3080 0.0668 51dop H38 6970 4.264 1.161 1.900 0.2415 1.1698 -0.2396 51dop C21 6971 4.310 1.151 2.161 -0.1729 0.5429 0.3355 51dop H39 6972 4.381 1.076 2.126 0.4888 0.1867 2.3353 51dop H40 6973 4.212 1.103 2.156 1.0576 -2.0620 -0.4295 51dop H41 6974 4.330 1.176 2.265 -0.4785 0.1758 0.4877 51dop C22 6975 4.455 1.283 2.019 0.2410 0.1212 -0.2187 51dop H42 6976 4.453 1.376 1.962 -0.0825 -1.1442 -2.3470 51dop H43 6977 4.468 1.199 1.951 -0.0980 -1.5501 1.6792 51dop H44 6978 4.523 1.280 2.105 0.7360 1.4056 -0.5494 51dop H34 6979 4.353 1.396 2.232 0.5503 -1.6891 -0.0262 51dop H35 6980 4.177 1.373 2.175 -0.7188 4.0192 -2.5772 51dop H45 6981 4.245 1.497 1.966 -0.3605 -3.2278 0.5141 51dop H46 6982 4.395 1.544 2.050 -0.0973 -0.9798 0.1725 51dop H47 6983 4.441 1.884 2.084 -0.2432 -1.6657 0.5287 51dop H48 6984 4.452 1.787 2.225 -0.3123 -0.0620 2.2924 51dop H49 6985 4.563 1.997 2.297 -0.0648 0.2929 -0.9576 51dop O6 6986 4.374 2.033 2.368 0.5028 -0.3465 0.3799 51dop C27 6987 4.382 1.949 2.473 0.5248 -0.0831 -0.7741 51dop O8 6988 4.445 1.852 2.489 0.0999 0.1915 -0.0758 51dop C28 6989 4.309 2.004 2.597 -0.0796 0.4734 0.1650 51dop H52 6990 4.203 1.993 2.575 -0.1459 2.2454 -0.5409 51dop H53 6991 4.321 2.112 2.594 -0.6995 0.5251 -0.4253 51dop C29 6992 4.345 1.947 2.732 0.4675 -0.2739 0.5873 51dop H54 6993 4.452 1.951 2.754 0.4761 -0.2216 0.5336 51dop H55 6994 4.320 1.842 2.745 -0.6018 0.0234 1.0438 51dop C30 6995 4.275 2.017 2.851 -0.4604 -0.0525 -0.2756 51dop H56 6996 4.169 1.999 2.832 -0.2737 -1.2665 -0.2477 51dop H57 6997 4.312 2.119 2.862 1.5283 -0.7507 -0.1441 51dop C31 6998 4.299 1.949 2.985 0.6697 0.0134 0.0862 51dop H58 6999 4.404 1.921 2.997 0.1760 -1.9704 0.0604 51dop H59 7000 4.248 1.853 2.974 -0.2806 0.7092 -2.0316 51dop C32 7001 4.231 2.034 3.101 0.1247 -0.4227 -0.3117 51dop H60 7002 4.125 2.039 3.076 0.2611 1.9470 -0.6304 51dop H61 7003 4.259 2.139 3.097 0.6125 -0.5356 0.0936 51dop C33 7004 4.264 1.981 3.246 -0.1969 0.8339 0.1192 51dop H62 7005 4.359 2.009 3.292 -0.9058 0.2041 2.0758 51dop H63 7006 4.257 1.872 3.242 -0.2608 0.8357 0.2090 51dop C34 7007 4.167 2.016 3.356 0.7012 0.3126 0.6046 51dop H64 7008 4.165 1.937 3.433 4.6456 0.2174 0.8061 51dop H65 7009 4.064 2.035 3.326 0.9739 0.4369 -0.2759 51dop C35 7010 4.206 2.148 3.424 0.3364 -0.0942 -0.0938 51dop H66 7011 4.284 2.143 3.500 -1.6444 2.8039 2.3831 51dop C36 7012 4.148 2.263 3.409 -0.2456 0.4704 -0.7329 51dop H67 7013 4.190 2.344 3.467 -3.0370 1.5575 -0.0947 51dop C37 7014 4.020 2.295 3.324 -0.2277 -0.1481 -0.3641 51dop H68 7015 3.992 2.220 3.250 -1.4216 -1.3239 1.1997 51dop H69 7016 4.039 2.389 3.272 0.1194 0.5480 0.9626 51dop C38 7017 3.897 2.329 3.406 0.4336 -0.1959 -0.0584 51dop H70 7018 3.819 2.375 3.344 0.5146 0.2445 0.1575 51dop H71 7019 3.917 2.407 3.480 0.2782 -1.2001 1.0793 51dop C39 7020 3.842 2.209 3.479 -0.3477 0.0631 0.6853 51dop H72 7021 3.912 2.177 3.557 0.6853 -0.3378 -0.3723 51dop H73 7022 3.830 2.118 3.419 0.5317 -0.0492 0.6610 51dop C40 7023 3.710 2.252 3.542 -0.8891 0.0794 0.2078 51dop H74 7024 3.639 2.272 3.462 -3.5309 -0.5623 2.2757 51dop H75 7025 3.721 2.349 3.591 -1.0495 1.0303 -1.5446 51dop C41 7026 3.647 2.150 3.643 -0.3120 0.4151 0.2748 51dop H76 7027 3.726 2.144 3.719 -1.5967 2.8498 1.9190 51dop H77 7028 3.636 2.053 3.594 -0.0983 0.8900 -0.7343 51dop C42 7029 3.522 2.210 3.706 0.4802 -0.0683 -0.7610 51dop H78 7030 3.466 2.266 3.631 -1.4114 0.3248 0.8509 51dop H79 7031 3.557 2.277 3.785 1.3415 -0.7180 -0.5789 51dop C43 7032 3.424 2.095 3.749 0.4226 -0.4293 -0.6229 51dop H80 7033 3.479 2.036 3.823 0.2260 0.1503 -0.0026 51dop H81 7034 3.402 2.025 3.669 -2.5308 0.1582 -0.4307 51dop C44 7035 3.299 2.146 3.810 -0.4420 -0.4454 -0.2918 51dop H82 7036 3.329 2.206 3.896 -0.5252 0.3750 -0.8209 51dop H83 7037 3.244 2.057 3.841 0.4082 -0.9201 -0.1357 51dop H84 7038 3.235 2.205 3.744 -0.1774 -1.2934 -1.3262 52dop C18 7039 4.554 3.628 3.867 0.4303 0.1001 -0.0232 52dop H31 7040 4.499 3.546 3.820 -0.6764 -0.2702 1.8160 52dop H32 7041 4.481 3.698 3.909 -1.7259 -1.2177 -1.3340 52dop H33 7042 4.611 3.572 3.941 1.7824 0.0196 -1.0873 52dop C17 7043 4.644 3.715 3.768 -0.0131 -0.3456 0.0304 52dop H29 7044 4.577 3.760 3.695 -1.2059 0.7570 1.7247 52dop H30 7045 4.689 3.791 3.831 0.5951 1.3772 -2.3644 52dop C16 7046 4.753 3.627 3.696 -0.2360 0.1706 -0.0058 52dop H27 7047 4.811 3.588 3.781 -1.5082 0.4259 1.0214 52dop H28 7048 4.699 3.549 3.642 -0.2034 1.0912 -1.4099 52dop C15 7049 4.838 3.705 3.587 0.0646 0.3879 0.3510 52dop H25 7050 4.765 3.747 3.517 -0.3862 1.4673 1.4377 52dop H26 7051 4.891 3.791 3.628 1.7593 0.2480 -1.4344 52dop C14 7052 4.940 3.610 3.519 -0.2396 -0.7756 -0.5189 52dop H23 7053 5.009 3.573 3.595 0.0057 -1.0645 -0.8802 52dop H24 7054 4.893 3.517 3.486 -0.1366 -1.6963 1.7456 52dop C13 7055 5.000 3.681 3.394 -0.3324 0.6360 -0.1688 52dop H21 7056 4.913 3.721 3.341 -2.5687 -2.0068 1.2633 52dop H22 7057 5.062 3.766 3.424 -0.1481 0.2121 0.6833 52dop C12 7058 5.084 3.582 3.311 0.2294 0.3004 0.8714 52dop H19 7059 5.171 3.552 3.370 1.8358 0.5078 -1.3093 52dop H20 7060 5.028 3.494 3.279 0.4199 1.1621 -2.1119 52dop C11 7061 5.147 3.648 3.183 -0.1025 -0.2980 -0.0943 52dop H17 7062 5.084 3.733 3.156 1.0757 -0.5298 -4.2834 52dop H18 7063 5.245 3.694 3.201 -0.2480 -0.6460 1.7273 52dop C10 7064 5.153 3.548 3.066 -0.5050 -0.4313 0.0613 52dop H16 7065 5.245 3.497 3.036 -1.1330 0.1409 -3.2059 52dop C9 7066 5.059 3.528 2.977 -0.0694 0.1799 0.2534 52dop H15 7067 5.071 3.462 2.891 -1.1322 -2.4388 1.9915 52dop C8 7068 4.925 3.596 2.978 -0.2358 -0.5898 0.2158 52dop H13 7069 4.845 3.526 2.951 -1.9279 1.5775 -0.7546 52dop H14 7070 4.908 3.641 3.076 1.1036 -0.9235 0.6146 52dop C7 7071 4.911 3.726 2.888 -0.1984 0.6325 0.5265 52dop H11 7072 4.826 3.788 2.917 -0.4394 0.9727 -0.8299 52dop H12 7073 4.988 3.801 2.907 -0.9987 2.0890 -1.6215 52dop C6 7074 4.889 3.693 2.740 0.9677 0.1849 -0.1844 52dop H9 7075 4.806 3.624 2.723 2.2633 -1.3607 -0.5026 52dop H10 7076 4.862 3.791 2.700 0.5691 0.4119 0.6305 52dop C5 7077 5.006 3.632 2.659 -0.1276 -0.4592 -0.0124 52dop H7 7078 5.098 3.661 2.710 0.1376 -1.7788 0.2875 52dop H8 7079 5.005 3.523 2.671 0.4575 -0.5093 -0.3771 52dop C4 7080 5.001 3.665 2.510 -0.2713 0.2589 0.2686 52dop H5 7081 4.905 3.629 2.472 0.4323 -0.7619 -0.6063 52dop H6 7082 5.011 3.773 2.500 -1.1084 0.3576 0.4379 52dop C3 7083 5.108 3.598 2.424 0.1922 -0.6937 0.5180 52dop H3 7084 5.101 3.630 2.319 -0.3293 -1.0350 0.4416 52dop H4 7085 5.205 3.636 2.456 0.8206 -0.5950 -1.3525 52dop C2 7086 5.098 3.446 2.412 0.4373 -0.3177 -0.0548 52dop H1 7087 5.117 3.390 2.504 1.8632 -1.0837 -0.7730 52dop H2 7088 4.995 3.420 2.390 0.6578 -0.5049 -0.9272 52dop C1 7089 5.179 3.386 2.296 -0.6585 0.4843 0.0926 52dop O1 7090 5.291 3.421 2.268 -0.4148 -0.3901 -0.0923 52dop O7 7091 5.108 3.287 2.231 -0.2306 -0.4359 -0.0777 52dop C26 7092 5.194 3.221 2.124 -0.0322 0.1457 0.3439 52dop H50 7093 5.213 3.291 2.043 0.8705 -0.5983 -0.1037 52dop H51 7094 5.293 3.198 2.164 0.7973 0.6024 -1.3744 52dop C25 7095 5.119 3.102 2.069 -0.3870 -0.1776 0.9838 52dop C24 7096 4.990 3.129 1.991 -0.9360 -0.3146 0.2753 52dop O4 7097 4.969 3.024 1.894 -0.1538 -0.3926 0.5282 52dop P1 7098 4.850 3.050 1.794 0.1190 0.6162 0.7032 52dop O2 7099 4.828 3.197 1.762 -0.0331 0.7778 0.2778 52dop O3 7100 4.895 2.985 1.664 0.8411 0.5002 0.2371 52dop O5 7101 4.725 2.981 1.863 0.0401 -0.0364 -0.3195 52dop C23 7102 4.612 2.963 1.779 0.2484 0.1041 -0.2035 52dop C19 7103 4.494 2.931 1.871 0.2031 -0.5682 0.0034 52dop N1 7104 4.354 2.950 1.819 -0.1302 -0.1172 -0.7226 52dop C20 7105 4.261 2.919 1.930 0.0584 -0.5759 -0.5282 52dop H36 7106 4.238 2.813 1.919 -0.9022 -0.1553 -3.4602 52dop H37 7107 4.172 2.982 1.921 1.4277 1.3301 -1.4151 52dop H38 7108 4.312 2.943 2.023 -2.6016 1.9289 0.4265 52dop C21 7109 4.333 2.853 1.715 -0.2792 0.3523 0.5028 52dop H39 7110 4.355 2.753 1.751 -1.6844 -0.6056 -1.1749 52dop H40 7111 4.398 2.870 1.629 -1.6015 -1.1488 -0.8574 52dop H41 7112 4.228 2.873 1.693 -0.9005 -0.4658 2.5006 52dop C22 7113 4.333 3.097 1.789 0.2308 0.0613 0.1483 52dop H42 7114 4.224 3.100 1.798 0.1903 -0.8519 -0.0251 52dop H43 7115 4.364 3.131 1.690 -0.5949 -1.1740 -0.5649 52dop H44 7116 4.374 3.156 1.871 0.4761 -1.9791 1.5589 52dop H34 7117 4.501 2.837 1.926 2.3119 0.7054 2.1080 52dop H35 7118 4.496 3.001 1.955 2.0895 -0.6515 0.0691 52dop H45 7119 4.593 3.056 1.725 0.0145 0.7563 0.9678 52dop H46 7120 4.640 2.884 1.709 0.4084 -1.1191 1.2044 52dop H47 7121 4.903 3.127 2.058 -1.4386 -0.1222 -0.3674 52dop H48 7122 4.993 3.223 1.936 -0.5445 1.2512 2.8112 52dop H49 7123 5.189 3.051 2.003 1.1780 1.8834 0.9580 52dop O6 7124 5.083 3.019 2.175 -0.4385 -0.3071 0.3350 52dop C27 7125 5.179 2.939 2.230 -0.1411 -0.3355 0.5896 52dop O8 7126 5.290 2.918 2.186 -0.4361 -0.2736 0.3781 52dop C28 7127 5.139 2.900 2.365 0.2539 -0.2190 -0.8435 52dop H52 7128 5.118 2.996 2.412 0.1380 -0.5212 -0.2707 52dop H53 7129 5.222 2.848 2.413 -0.9272 -0.1929 1.3456 52dop C29 7130 5.014 2.818 2.377 -0.4082 0.8488 0.0548 52dop H54 7131 5.039 2.717 2.344 -0.5355 -0.0626 2.5198 52dop H55 7132 4.925 2.858 2.328 -1.5020 -1.5192 -0.0362 52dop C30 7133 4.985 2.789 2.519 0.2677 0.4737 0.3711 52dop H56 7134 4.968 2.887 2.565 -1.5445 1.9423 -3.0313 52dop H57 7135 5.064 2.728 2.564 -0.1442 0.0373 0.5049 52dop C31 7136 4.862 2.693 2.537 0.4516 -0.1711 0.8091 52dop H58 7137 4.870 2.609 2.467 -0.6835 0.9474 -0.7564 52dop H59 7138 4.775 2.754 2.512 0.1216 -0.8390 0.2859 52dop C32 7139 4.839 2.639 2.679 -0.0920 -0.6152 0.2037 52dop H60 7140 4.841 2.728 2.743 -1.1017 -0.7925 0.4898 52dop H61 7141 4.931 2.587 2.706 1.3671 1.9559 0.5748 52dop C33 7142 4.717 2.543 2.705 -0.1435 0.0681 -0.5603 52dop H62 7143 4.624 2.595 2.683 -0.9859 -0.7352 0.9384 52dop H63 7144 4.700 2.515 2.809 -0.1049 -1.1352 -0.8570 52dop C34 7145 4.719 2.418 2.619 -0.5639 0.0405 -0.5741 52dop H64 7146 4.814 2.364 2.623 0.1543 1.3285 1.8154 52dop H65 7147 4.697 2.441 2.514 -0.2713 -1.4323 -0.9904 52dop C35 7148 4.607 2.323 2.654 0.1531 -0.3932 0.1750 52dop H66 7149 4.523 2.332 2.587 -0.0813 3.0706 0.7352 52dop C36 7150 4.608 2.228 2.744 -0.6437 0.0379 0.5593 52dop H67 7151 4.524 2.159 2.742 0.6304 -1.7538 -3.6409 52dop C37 7152 4.730 2.187 2.823 0.1996 -0.0415 0.0722 52dop H68 7153 4.801 2.269 2.810 -0.6552 0.6195 -0.5691 52dop H69 7154 4.769 2.095 2.780 1.1806 -0.0606 0.9599 52dop C38 7155 4.706 2.167 2.972 0.5314 0.5687 -0.2563 52dop H70 7156 4.805 2.131 3.001 1.2345 1.3865 -1.5494 52dop H71 7157 4.634 2.089 2.999 0.8228 0.4187 0.0999 52dop C39 7158 4.664 2.296 3.044 0.3085 0.3858 0.2110 52dop H72 7159 4.555 2.300 3.041 0.3448 1.1058 -0.3908 52dop H73 7160 4.708 2.383 2.994 2.7490 -3.3687 -5.1466 52dop C40 7161 4.708 2.296 3.191 0.0978 -0.1640 -0.2252 52dop H74 7162 4.712 2.388 3.251 -1.9143 -0.6583 0.7570 52dop H75 7163 4.809 2.254 3.189 -0.8268 -2.4524 -1.0662 52dop C41 7164 4.622 2.203 3.276 -0.3548 0.4045 0.0248 52dop H76 7165 4.654 2.098 3.277 1.4491 0.8731 -1.7482 52dop H77 7166 4.520 2.204 3.239 -0.9127 0.4498 1.5196 52dop C42 7167 4.626 2.231 3.427 0.7555 0.2840 0.2695 52dop H78 7168 4.565 2.155 3.476 0.1099 -0.3289 -1.4056 52dop H79 7169 4.572 2.323 3.448 1.4036 1.1802 -1.7052 52dop C43 7170 4.768 2.248 3.485 -0.3433 0.3945 0.3810 52dop H80 7171 4.810 2.346 3.462 -0.6444 -0.2232 -3.6223 52dop H81 7172 4.836 2.178 3.435 -0.6993 -0.5661 1.1948 52dop C44 7173 4.778 2.218 3.634 0.3176 -0.2085 0.1681 52dop H82 7174 4.700 2.279 3.679 -0.7279 -2.1243 1.0711 52dop H83 7175 4.881 2.239 3.663 0.9656 -2.3749 -0.3214 52dop H84 7176 4.764 2.111 3.653 -2.8255 0.0101 -0.3922 53dop C18 7177 1.281 1.756 2.459 -0.1927 0.0045 -0.5628 53dop H31 7178 1.354 1.795 2.530 1.4213 1.7669 -3.0135 53dop H32 7179 1.326 1.745 2.360 -0.3583 -2.5487 -0.4114 53dop H33 7180 1.254 1.653 2.481 -1.0871 0.0179 -1.5131 53dop C17 7181 1.157 1.839 2.455 -0.3184 -0.8281 0.5760 53dop H29 7182 1.081 1.799 2.387 -0.8919 -0.9598 1.2791 53dop H30 7183 1.107 1.835 2.552 -2.0950 1.6651 -0.0989 53dop C16 7184 1.185 1.988 2.424 -0.4693 -0.2850 0.1472 53dop H27 7185 1.249 2.034 2.500 -1.9758 4.1403 -0.9431 53dop H28 7186 1.241 1.998 2.331 -0.0826 -1.8699 0.1856 53dop C15 7187 1.050 2.071 2.427 -0.2177 0.5300 0.2009 53dop H25 7188 0.984 2.052 2.343 2.1667 -0.9601 -1.4451 53dop H26 7189 0.994 2.045 2.517 0.2423 0.3027 0.4270 53dop C14 7190 1.075 2.224 2.428 0.2083 -0.3880 -0.1737 53dop H23 7191 1.172 2.237 2.477 -0.5940 2.0758 0.8824 53dop H24 7192 1.078 2.263 2.326 -2.2051 -0.0831 -0.1785 53dop C13 7193 0.974 2.315 2.497 -0.8670 -0.1490 -0.5969 53dop H21 7194 0.994 2.420 2.474 0.0564 0.1699 1.4383 53dop H22 7195 0.874 2.300 2.454 -1.6972 0.5389 1.0140 53dop C12 7196 0.963 2.305 2.651 -0.1858 0.6782 0.2227 53dop H19 7197 0.970 2.200 2.680 1.0906 0.6644 -0.0718 53dop H20 7198 1.044 2.355 2.705 0.2831 0.1602 0.0106 53dop C11 7199 0.840 2.372 2.705 0.0452 -0.1818 -0.3196 53dop H17 7200 0.843 2.481 2.695 -1.6411 -0.0929 -0.2252 53dop H18 7201 0.754 2.351 2.641 -1.2223 1.4342 0.7572 53dop C10 7202 0.803 2.323 2.843 -0.2702 -0.1143 -0.5269 53dop H16 7203 0.874 2.368 2.911 -1.0291 -1.4508 1.2162 53dop C9 7204 0.712 2.240 2.891 -0.4497 0.4228 0.7706 53dop H15 7205 0.707 2.219 2.997 -0.3255 -1.6305 0.4128 53dop C8 7206 0.610 2.162 2.805 -0.2854 0.0471 0.1836 53dop H13 7207 0.527 2.160 2.875 -0.2998 1.9896 0.2713 53dop H14 7208 0.574 2.219 2.718 -0.4643 -1.6514 -0.9106 53dop C7 7209 0.674 2.025 2.765 -0.4598 -0.0591 0.9767 53dop H11 7210 0.761 2.044 2.701 -0.5465 2.7282 1.5575 53dop H12 7211 0.699 1.973 2.858 0.5319 -0.8610 0.2834 53dop C6 7212 0.564 1.943 2.684 0.0677 -0.3157 0.6132 53dop H9 7213 0.599 1.841 2.666 1.4183 0.4575 -1.6531 53dop H10 7214 0.475 1.950 2.746 0.6297 2.9311 1.2692 53dop C5 7215 0.539 1.999 2.542 0.9058 -0.3260 0.2159 53dop H7 7216 0.481 1.919 2.496 -0.7194 0.0218 1.5458 53dop H8 7217 0.465 2.080 2.544 1.0615 -0.1736 -0.2644 53dop C4 7218 0.654 2.031 2.446 -0.4886 0.1082 -0.7445 53dop H5 7219 0.728 2.105 2.478 -1.0478 0.2536 0.2370 53dop H6 7220 0.709 1.941 2.420 0.4493 0.7685 -1.0825 53dop C3 7221 0.605 2.089 2.311 0.8107 0.2314 -0.3122 53dop H3 7222 0.529 2.029 2.260 0.8857 -0.3191 0.2137 53dop H4 7223 0.574 2.191 2.331 2.4773 0.4920 1.2217 53dop C2 7224 0.715 2.097 2.203 0.1803 0.6268 0.2948 53dop H1 7225 0.797 2.160 2.236 0.7258 -0.7545 1.6568 53dop H2 7226 0.754 1.996 2.201 -0.7587 0.1664 2.6557 53dop C1 7227 0.660 2.132 2.063 -0.6388 -0.7126 -0.8059 53dop O1 7228 0.645 2.054 1.971 -0.0513 0.4644 0.7293 53dop O7 7229 0.651 2.266 2.058 -0.0519 0.3083 0.1186 53dop C26 7230 0.609 2.319 1.928 -0.9305 -0.0111 0.1720 53dop H50 7231 0.638 2.424 1.930 1.2296 -0.5399 -0.2235 53dop H51 7232 0.662 2.270 1.846 0.0999 1.5712 -0.1465 53dop C25 7233 0.457 2.308 1.901 -0.2652 0.7455 -0.3511 53dop C24 7234 0.425 2.341 1.754 0.8779 -0.0648 -0.3537 53dop O4 7235 0.478 2.469 1.709 -0.4945 -0.2756 -0.4465 53dop P1 7236 0.496 2.488 1.552 -0.2079 0.8031 0.3837 53dop O2 7237 0.639 2.502 1.536 0.1768 -0.0894 0.0209 53dop O3 7238 0.462 2.376 1.461 -1.0281 -0.5968 -0.0145 53dop O5 7239 0.410 2.612 1.521 -0.4500 -0.8794 -0.3470 53dop C23 7240 0.264 2.608 1.505 0.1980 0.0126 0.1624 53dop C19 7241 0.223 2.717 1.413 -0.5354 -0.3396 0.3391 53dop N1 7242 0.256 2.704 1.271 0.4931 0.2602 0.4484 53dop C20 7243 0.187 2.587 1.222 0.3603 -0.7689 0.2487 53dop H36 7244 0.200 2.587 1.114 1.0261 -1.6600 0.3133 53dop H37 7245 0.087 2.573 1.263 -1.0300 0.8858 -2.3008 53dop H38 7246 0.247 2.501 1.253 0.7616 -1.3990 -2.0782 53dop C21 7247 0.400 2.703 1.244 -0.2889 -0.1631 0.4743 53dop H39 7248 0.428 2.714 1.139 -1.4387 -2.7907 -0.1938 53dop H40 7249 0.430 2.609 1.291 -2.1980 -2.5887 -2.7277 53dop H41 7250 0.449 2.783 1.300 0.0028 -2.0590 3.0844 53dop C22 7251 0.197 2.820 1.202 -0.0112 0.0995 -0.3444 53dop H42 7252 0.200 2.797 1.095 0.8395 -0.5126 -0.2019 53dop H43 7253 0.252 2.914 1.211 -0.4309 0.4249 -1.1139 53dop H44 7254 0.090 2.830 1.223 0.3008 -2.1538 3.1556 53dop H34 7255 0.117 2.736 1.431 -0.5386 0.1329 -0.1860 53dop H35 7256 0.278 2.806 1.445 -1.6234 -0.4150 2.6616 53dop H45 7257 0.231 2.514 1.460 -0.0667 -0.1090 0.6045 53dop H46 7258 0.209 2.617 1.599 -0.5318 -1.3120 -0.1197 53dop H47 7259 0.474 2.260 1.699 1.0980 -0.2310 0.0811 53dop H48 7260 0.317 2.347 1.735 0.8600 -2.2076 -1.1163 53dop H49 7261 0.435 2.201 1.895 -0.7955 0.9156 -1.6144 53dop O6 7262 0.398 2.388 1.999 0.6703 -0.3965 0.1747 53dop C27 7263 0.263 2.398 2.003 -0.6423 0.7957 -0.0128 53dop O8 7264 0.190 2.333 1.932 0.0933 -0.2924 -0.0740 53dop C28 7265 0.215 2.477 2.120 -0.1174 -0.1589 0.5788 53dop H52 7266 0.112 2.496 2.092 -0.2544 -0.2071 1.0453 53dop H53 7267 0.266 2.573 2.121 -0.0908 -0.1444 -0.7242 53dop C29 7268 0.227 2.394 2.252 -0.2106 -0.0460 -0.4083 53dop H54 7269 0.199 2.463 2.332 1.2877 -0.3273 0.3868 53dop H55 7270 0.327 2.354 2.271 -1.1087 -1.5674 1.5454 53dop C30 7271 0.139 2.273 2.259 -0.0506 -0.6870 -0.2725 53dop H56 7272 0.173 2.193 2.192 -0.2805 -0.4851 -0.6387 53dop H57 7273 0.038 2.303 2.229 -0.2358 0.8810 1.7592 53dop C31 7274 0.138 2.213 2.401 -0.0807 -0.4491 -0.2065 53dop H58 7275 0.093 2.271 2.481 -0.0364 0.2495 -0.6838 53dop H59 7276 0.240 2.186 2.429 0.5524 1.5501 -0.4690 53dop C32 7277 0.053 2.082 2.399 0.1226 -0.1235 0.1581 53dop H60 7278 0.113 2.003 2.353 -0.7158 -1.7704 1.7556 53dop H61 7279 -0.046 2.091 2.355 -0.5343 3.2178 1.9937 53dop C33 7280 0.034 2.029 2.538 -0.7421 -0.1361 0.3843 53dop H62 7281 -0.017 2.106 2.597 1.1043 1.0856 0.4668 53dop H63 7282 0.134 2.021 2.582 -0.5447 2.1497 0.4857 53dop C34 7283 -0.046 1.897 2.545 0.0285 0.0942 1.0241 53dop H64 7284 -0.147 1.920 2.510 1.1361 0.9848 -1.8849 53dop H65 7285 -0.050 1.871 2.651 -2.1536 0.8277 1.1902 53dop C35 7286 0.010 1.791 2.456 0.6264 0.0187 -0.8711 53dop H66 7287 -0.046 1.782 2.363 -0.1228 1.5408 -0.6120 53dop C36 7288 0.100 1.704 2.494 -0.3073 -0.2160 0.8905 53dop H67 7289 0.130 1.634 2.416 -0.9819 0.3741 0.0795 53dop C37 7290 0.173 1.699 2.618 -0.0218 -0.0959 -0.9665 53dop H68 7291 0.167 1.793 2.673 2.1181 -0.3188 -0.2657 53dop H69 7292 0.279 1.672 2.617 0.3292 0.5680 2.7306 53dop C38 7293 0.107 1.595 2.698 0.0515 -0.0424 -0.2177 53dop H70 7294 0.105 1.503 2.640 0.4971 -1.1923 1.5112 53dop H71 7295 0.006 1.633 2.714 0.8726 2.0230 0.4148 53dop C39 7296 0.176 1.578 2.833 -0.1448 -0.0147 -0.0542 53dop H72 7297 0.146 1.661 2.897 -1.5554 -0.8693 0.4221 53dop H73 7298 0.285 1.578 2.819 -0.2074 1.2920 -0.6787 53dop C40 7299 0.133 1.446 2.898 -0.6004 0.2425 -0.6264 53dop H74 7300 0.144 1.361 2.831 -0.3950 -0.4143 0.2197 53dop H75 7301 0.026 1.449 2.918 -0.2701 1.3384 1.1896 53dop C41 7302 0.207 1.424 3.031 0.5180 0.3749 -0.1941 53dop H76 7303 0.200 1.509 3.099 0.1445 1.1098 -1.1286 53dop H77 7304 0.313 1.409 3.010 0.7750 0.3056 1.0766 53dop C42 7305 0.164 1.291 3.100 0.5726 -0.5993 0.1308 53dop H78 7306 0.240 1.264 3.173 -0.7660 -3.0490 0.7526 53dop H79 7307 0.150 1.220 3.018 -0.6367 -0.2369 0.0041 53dop C43 7308 0.029 1.308 3.166 -0.0571 -0.1377 -0.1352 53dop H80 7309 -0.024 1.384 3.108 1.4902 0.0618 -1.3623 53dop H81 7310 0.044 1.351 3.266 1.2245 1.1600 -0.8453 53dop C44 7311 -0.046 1.184 3.179 -0.1468 -0.1624 -0.4240 53dop H82 7312 -0.066 1.148 3.077 1.3894 -1.5622 -0.2759 53dop H83 7313 -0.143 1.195 3.229 0.2414 0.2483 0.2460 53dop H84 7314 0.023 1.114 3.226 0.4251 -0.2974 -1.4174 54dop C18 7315 1.968 1.178 3.517 -0.0762 0.4527 0.3619 54dop H31 7316 1.942 1.083 3.566 0.7467 0.0066 -0.0468 54dop H32 7317 2.007 1.256 3.582 0.7268 -0.3976 0.9216 54dop H33 7318 2.051 1.151 3.452 0.9946 -1.4456 2.3946 54dop C17 7319 1.850 1.240 3.447 -0.1205 -0.5645 -0.2338 54dop H29 7320 1.786 1.162 3.406 1.3927 -1.0213 -1.8495 54dop H30 7321 1.789 1.292 3.521 3.1880 0.1931 2.2213 54dop C16 7322 1.895 1.333 3.331 -0.5921 0.3245 -0.5994 54dop H27 7323 1.954 1.415 3.372 -2.2310 1.1793 0.1717 54dop H28 7324 1.953 1.270 3.264 1.3947 1.6743 -0.2242 54dop C15 7325 1.777 1.392 3.253 0.1459 0.5546 0.0644 54dop H25 7326 1.717 1.320 3.197 -0.6553 -2.3544 4.1912 54dop H26 7327 1.714 1.437 3.330 -1.7459 0.8928 -1.6065 54dop C14 7328 1.825 1.501 3.163 -0.0433 0.0619 0.4672 54dop H23 7329 1.858 1.588 3.219 0.0848 -0.5059 1.2836 54dop H24 7330 1.908 1.467 3.101 -1.4918 -1.9122 -0.5383 54dop C13 7331 1.705 1.545 3.071 0.1670 -0.4839 0.3520 54dop H21 7332 1.707 1.478 2.985 1.1647 1.1801 -0.9987 54dop H22 7333 1.603 1.547 3.111 0.4041 -0.0018 0.9379 54dop C12 7334 1.747 1.685 2.997 0.2235 -0.7495 0.2878 54dop H19 7335 1.752 1.765 3.071 0.9999 1.4816 -2.0375 54dop H20 7336 1.840 1.684 2.941 0.8847 3.2290 1.0384 54dop C11 7337 1.640 1.724 2.890 -0.2712 -0.4007 0.5046 54dop H17 7338 1.628 1.643 2.818 1.3824 0.3854 -0.7247 54dop H18 7339 1.544 1.736 2.941 -0.1253 -0.9328 0.9077 54dop C10 7340 1.679 1.839 2.801 -0.4494 -0.9606 0.6195 54dop H16 7341 1.658 1.937 2.844 -1.4642 -0.6478 -0.5331 54dop C9 7342 1.741 1.845 2.684 -0.4856 0.1217 0.8273 54dop H15 7343 1.744 1.945 2.641 -0.9568 0.0573 0.6368 54dop C8 7344 1.785 1.732 2.584 1.1697 0.4922 0.0746 54dop H13 7345 1.856 1.779 2.516 1.8385 2.4759 1.9896 54dop H14 7346 1.821 1.642 2.635 0.7032 1.2588 1.8551 54dop C7 7347 1.656 1.704 2.499 -0.2922 -0.2643 -0.4967 54dop H11 7348 1.574 1.675 2.564 0.7793 0.6313 1.3273 54dop H12 7349 1.623 1.797 2.453 -3.1008 0.1575 2.0586 54dop C6 7350 1.679 1.583 2.410 0.1778 -0.1618 0.1764 54dop H9 7351 1.765 1.613 2.350 0.6025 -0.9724 0.3608 54dop H10 7352 1.705 1.493 2.467 -0.0796 -0.3572 -0.0136 54dop C5 7353 1.568 1.541 2.309 0.0288 0.1695 0.1462 54dop H7 7354 1.485 1.504 2.369 0.3819 0.0143 0.5475 54dop H8 7355 1.539 1.616 2.236 1.7900 -0.1834 -0.9710 54dop C4 7356 1.621 1.422 2.222 0.2807 -0.6927 -0.8442 54dop H5 7357 1.715 1.452 2.176 0.4634 -0.8059 -0.5498 54dop H6 7358 1.645 1.327 2.271 0.6873 -0.6092 -0.8749 54dop C3 7359 1.505 1.386 2.115 -0.1706 0.1051 0.5953 54dop H3 7360 1.480 1.475 2.057 -0.3191 -2.0621 -3.0171 54dop H4 7361 1.548 1.328 2.033 2.1175 0.3632 1.5589 54dop C2 7362 1.384 1.316 2.173 -0.0485 -0.3956 0.3442 54dop H1 7363 1.410 1.244 2.250 0.6378 -1.0116 -0.4312 54dop H2 7364 1.317 1.391 2.214 -0.2977 -0.5496 0.2170 54dop C1 7365 1.301 1.249 2.067 0.4294 -0.0884 0.0044 54dop O1 7366 1.287 1.298 1.959 0.2824 -0.0600 0.1240 54dop O7 7367 1.227 1.141 2.110 0.2500 0.4238 0.3085 54dop C26 7368 1.157 1.074 2.007 -0.3136 -0.5384 0.3766 54dop H50 7369 1.106 0.996 2.065 -0.5957 0.4757 1.5361 54dop H51 7370 1.089 1.135 1.946 0.7861 0.6194 0.2705 54dop C25 7371 1.251 1.002 1.900 -0.3027 -0.6426 -0.0624 54dop C24 7372 1.186 0.956 1.768 0.2719 0.9151 -0.2460 54dop O4 7373 1.292 0.894 1.685 0.4798 0.0668 0.4750 54dop P1 7374 1.233 0.822 1.553 -0.1904 -0.6111 0.3528 54dop O2 7375 1.322 0.715 1.506 0.2531 -1.2286 0.3003 54dop O3 7376 1.112 0.739 1.572 0.0299 0.1186 -0.6991 54dop O5 7377 1.213 0.941 1.444 -1.0127 0.3991 -0.6916 54dop C23 7378 1.336 1.007 1.403 0.3687 0.3301 0.2143 54dop C19 7379 1.305 1.120 1.302 0.1454 0.0269 -0.5738 54dop N1 7380 1.425 1.210 1.262 -0.5250 -0.1600 -0.5596 54dop C20 7381 1.543 1.137 1.217 -0.5237 0.0046 0.1746 54dop H36 7382 1.572 1.075 1.301 -0.5592 -0.2742 -0.0152 54dop H37 7383 1.624 1.205 1.191 -1.1920 0.4401 -0.8446 54dop H38 7384 1.514 1.071 1.134 2.1347 -0.2783 -0.6151 54dop C21 7385 1.451 1.313 1.374 0.5407 0.4267 0.9879 54dop H39 7386 1.356 1.361 1.398 -1.0098 -1.4008 -1.0177 54dop H40 7387 1.507 1.399 1.338 -3.4457 3.2213 0.8109 54dop H41 7388 1.486 1.273 1.470 -0.9467 1.1527 1.8786 54dop C22 7389 1.384 1.298 1.143 0.0469 0.3636 0.2283 54dop H42 7390 1.455 1.363 1.093 -1.1843 1.7121 0.1860 54dop H43 7391 1.302 1.365 1.169 1.1682 1.2940 1.4263 54dop H44 7392 1.348 1.231 1.065 -0.3375 1.4648 -0.5671 54dop H34 7393 1.264 1.076 1.211 0.2229 0.4563 -0.8202 54dop H35 7394 1.231 1.187 1.345 -0.6759 -0.0001 -1.8875 54dop H45 7395 1.382 1.046 1.493 0.2202 -0.6974 0.7434 54dop H46 7396 1.400 0.937 1.349 -0.3909 0.5651 -1.0512 54dop H47 7397 1.119 0.876 1.801 1.3795 -0.5251 -1.3772 54dop H48 7398 1.135 1.030 1.705 -0.2631 0.9299 0.1985 54dop H49 7399 1.321 1.081 1.870 -0.2377 -0.6031 0.1917 54dop O6 7400 1.318 0.894 1.975 -0.0634 -0.0597 0.9279 54dop C27 7401 1.439 0.913 2.031 -0.1401 -0.5042 0.2011 54dop O8 7402 1.502 1.018 2.019 0.0508 1.1885 -0.1302 54dop C28 7403 1.490 0.792 2.120 0.0495 0.4618 -0.5642 54dop H52 7404 1.512 0.699 2.067 3.1887 -0.2672 1.7554 54dop H53 7405 1.402 0.775 2.182 -1.0376 1.7349 -1.6989 54dop C29 7406 1.604 0.832 2.208 -0.3763 0.4044 -0.0821 54dop H54 7407 1.686 0.870 2.146 0.7710 -0.9570 0.5507 54dop H55 7408 1.648 0.744 2.256 -0.6332 0.0383 -0.5035 54dop C30 7409 1.569 0.932 2.322 -0.3682 -0.5043 -0.1395 54dop H56 7410 1.490 0.891 2.386 -1.3765 -1.3706 -1.8553 54dop H57 7411 1.535 1.025 2.275 -0.1345 -0.4864 -0.2683 54dop C31 7412 1.707 0.982 2.386 0.6455 -0.3884 0.0840 54dop H58 7413 1.768 1.042 2.319 -0.8709 0.3704 -0.6652 54dop H59 7414 1.760 0.888 2.404 -1.1162 -1.2339 1.2267 54dop C32 7415 1.671 1.052 2.522 0.1234 -0.5137 0.2457 54dop H60 7416 1.662 0.973 2.596 0.4287 1.1841 2.1604 54dop H61 7417 1.571 1.096 2.510 0.5785 0.3833 -0.3017 54dop C33 7418 1.766 1.165 2.561 0.0345 -0.1764 -0.0668 54dop H62 7419 1.793 1.232 2.480 -1.7303 2.5532 1.4124 54dop H63 7420 1.861 1.124 2.596 -0.2491 -0.0661 0.8667 54dop C34 7421 1.717 1.245 2.681 0.4045 -0.2038 0.6003 54dop H64 7422 1.666 1.188 2.759 -0.2140 0.8620 0.9881 54dop H65 7423 1.638 1.308 2.639 1.4359 -0.1807 -1.4266 54dop C35 7424 1.825 1.338 2.729 -0.0124 0.2761 -0.6750 54dop H66 7425 1.827 1.426 2.665 -1.1868 0.1188 -0.9643 54dop C36 7426 1.909 1.332 2.837 0.3396 0.6837 -0.2227 54dop H67 7427 1.981 1.403 2.876 -0.9669 0.7724 2.2681 54dop C37 7428 1.898 1.212 2.936 -0.3462 0.4292 0.7532 54dop H68 7429 1.867 1.126 2.876 1.8271 1.1792 -1.6358 54dop H69 7430 1.819 1.238 3.007 -2.8960 -2.4163 -0.8017 54dop C38 7431 2.027 1.186 3.008 -0.0224 0.3735 -0.1632 54dop H70 7432 2.017 1.094 3.066 1.7886 0.5127 0.4268 54dop H71 7433 2.054 1.274 3.067 -3.2135 0.9575 0.6323 54dop C39 7434 2.151 1.168 2.919 -0.2421 0.0216 -0.0447 54dop H72 7435 2.235 1.152 2.987 1.0515 2.2811 -0.9879 54dop H73 7436 2.173 1.257 2.859 -1.9392 0.5864 0.1281 54dop C40 7437 2.136 1.039 2.834 0.3195 -0.1777 -0.0943 54dop H74 7438 2.032 1.004 2.831 0.1259 0.2981 0.7477 54dop H75 7439 2.196 0.960 2.878 -0.3396 -2.1100 -2.4332 54dop C41 7440 2.181 1.049 2.690 0.9257 0.0411 -0.1273 54dop H76 7441 2.123 1.122 2.633 2.7822 1.9527 0.2574 54dop H77 7442 2.174 0.953 2.640 -1.8581 -0.1377 0.4613 54dop C42 7443 2.328 1.095 2.678 -0.0374 -0.9953 -0.8725 54dop H78 7444 2.334 1.197 2.715 -4.5426 -0.8531 0.0787 54dop H79 7445 2.351 1.101 2.572 3.2128 2.9877 -0.1835 54dop C43 7446 2.425 0.998 2.747 -0.0482 0.1904 0.0815 54dop H80 7447 2.416 0.900 2.701 1.6724 1.1088 -2.4430 54dop H81 7448 2.413 1.009 2.855 1.3336 -0.0427 0.2801 54dop C44 7449 2.572 1.035 2.725 0.1503 -0.0902 0.0467 54dop H82 7450 2.577 1.129 2.780 -1.3427 0.1460 -0.1848 54dop H83 7451 2.591 1.048 2.618 -0.0653 0.9664 0.1276 54dop H84 7452 2.637 0.959 2.769 2.6177 1.4909 -0.6613 55dop C18 7453 4.027 1.392 2.961 -0.5357 -0.7120 0.1712 55dop H31 7454 3.942 1.395 2.892 0.0006 -1.3939 -0.5379 55dop H32 7455 3.984 1.395 3.061 -2.0005 0.8315 -0.4684 55dop H33 7456 4.100 1.310 2.960 1.2741 0.7287 2.6957 55dop C17 7457 4.113 1.522 2.942 0.4151 0.3740 0.5937 55dop H29 7458 4.165 1.546 3.035 1.5266 -2.6991 0.8695 55dop H30 7459 4.191 1.506 2.867 1.4408 -1.2702 1.9435 55dop C16 7460 4.036 1.646 2.907 -0.2618 -0.2896 0.2867 55dop H27 7461 4.107 1.705 2.848 1.0650 -2.1605 -0.0634 55dop H28 7462 3.957 1.626 2.833 0.1519 2.3568 -1.0031 55dop C15 7463 3.979 1.721 3.028 0.4705 -0.0823 0.3893 55dop H25 7464 3.923 1.651 3.090 -0.5273 0.8969 0.6402 55dop H26 7465 4.059 1.759 3.092 -0.5598 0.7579 1.2208 55dop C14 7466 3.903 1.849 2.996 0.0780 0.5160 -0.2928 55dop H23 7467 3.886 1.901 3.091 2.2519 -0.6683 0.8034 55dop H24 7468 3.961 1.920 2.936 1.6086 -0.7452 -0.3706 55dop C13 7469 3.776 1.810 2.918 -0.0784 0.2499 -0.2054 55dop H21 7470 3.800 1.753 2.828 0.1552 1.6266 -1.0500 55dop H22 7471 3.698 1.768 2.982 0.9860 -1.2049 0.1855 55dop C12 7472 3.713 1.940 2.866 0.5693 0.9933 0.2658 55dop H19 7473 3.687 2.010 2.945 0.2142 -0.2817 1.2963 55dop H20 7474 3.784 1.991 2.799 1.1923 -0.9136 -0.5938 55dop C11 7475 3.582 1.909 2.797 0.5121 0.0102 -0.2049 55dop H17 7476 3.512 1.864 2.868 -2.4472 1.0914 -2.2278 55dop H18 7477 3.540 2.007 2.773 0.8750 0.7699 2.0609 55dop C10 7478 3.589 1.819 2.671 -0.0771 -0.6594 -0.1196 55dop H16 7479 3.662 1.858 2.600 0.9474 0.0352 1.2650 55dop C9 7480 3.532 1.703 2.646 -0.2024 0.5845 -0.2114 55dop H15 7481 3.558 1.655 2.552 1.7908 0.0809 0.5375 55dop C8 7482 3.423 1.640 2.731 0.0913 -0.3929 -0.0184 55dop H13 7483 3.395 1.541 2.695 -2.4512 -0.0017 0.7305 55dop H14 7484 3.464 1.634 2.832 0.0519 -0.0499 0.0207 55dop C7 7485 3.290 1.716 2.728 -0.1146 -0.4783 -0.6313 55dop H11 7486 3.217 1.666 2.791 -1.1382 -1.3965 -2.4676 55dop H12 7487 3.301 1.821 2.756 -1.6880 0.6969 -3.9574 55dop C6 7488 3.239 1.715 2.581 0.4002 0.5422 -0.1885 55dop H9 7489 3.314 1.764 2.519 -0.6073 0.7646 -1.2616 55dop H10 7490 3.223 1.615 2.541 -0.8829 0.3154 0.8285 55dop C5 7491 3.096 1.772 2.568 0.0434 -0.5183 0.2381 55dop H7 7492 3.022 1.717 2.626 -0.5535 -0.3881 -0.3905 55dop H8 7493 3.110 1.877 2.598 0.4518 0.0613 -1.8139 55dop C4 7494 3.060 1.779 2.414 0.0328 -0.0227 -0.1730 55dop H5 7495 3.142 1.832 2.365 1.6713 -2.2184 0.0299 55dop H6 7496 3.055 1.681 2.366 -0.1611 -0.3504 0.4921 55dop C3 7497 2.939 1.872 2.394 -0.3098 -0.2158 0.3268 55dop H3 7498 2.891 1.847 2.299 1.4409 -0.6680 -0.4704 55dop H4 7499 2.864 1.839 2.466 -0.2006 1.1994 1.1204 55dop C2 7500 2.966 2.021 2.392 0.2320 -0.0038 0.0198 55dop H1 7501 2.869 2.072 2.393 -0.5728 -1.4204 2.9048 55dop H2 7502 3.001 2.040 2.493 -2.5188 -3.9608 2.0325 55dop C1 7503 3.056 2.078 2.284 -0.5802 0.2317 0.4330 55dop O1 7504 3.082 2.025 2.175 0.9120 -0.3095 -0.4971 55dop O7 7505 3.106 2.196 2.324 -0.0005 -0.0083 0.6882 55dop C26 7506 3.184 2.270 2.235 -0.1154 -0.0367 -0.3743 55dop H50 7507 3.221 2.358 2.289 1.9152 -1.0679 0.0019 55dop H51 7508 3.274 2.212 2.211 -0.4839 -1.8584 2.2523 55dop C25 7509 3.106 2.325 2.118 0.0024 0.4805 0.1377 55dop C24 7510 3.199 2.423 2.038 -0.3237 -0.1333 -0.1011 55dop O4 7511 3.205 2.367 1.904 -0.3430 0.2220 0.3513 55dop P1 7512 3.269 2.446 1.773 0.0356 -0.1854 0.3082 55dop O2 7513 3.366 2.363 1.697 -0.1508 0.5206 -0.1999 55dop O3 7514 3.164 2.488 1.676 -0.4913 0.2953 0.4823 55dop O5 7515 3.348 2.575 1.826 -0.1944 -0.0403 0.4470 55dop C23 7516 3.407 2.665 1.733 -0.3532 0.8039 0.1323 55dop C19 7517 3.561 2.657 1.753 0.0522 0.1487 0.0470 55dop N1 7518 3.639 2.638 1.622 0.3667 -0.4352 0.2708 55dop C20 7519 3.782 2.674 1.652 0.8384 0.6770 -0.0795 55dop H36 7520 3.824 2.751 1.587 -2.8214 2.1253 -0.9395 55dop H37 7521 3.841 2.583 1.639 -0.5339 0.0656 -2.5201 55dop H38 7522 3.783 2.721 1.750 -0.5636 -0.2819 0.4247 55dop C21 7523 3.596 2.739 1.521 0.0397 -0.5549 -0.6030 55dop H39 7524 3.670 2.737 1.441 1.7676 -1.6223 0.9512 55dop H40 7525 3.591 2.842 1.557 0.5301 -1.0303 0.8664 55dop H41 7526 3.498 2.704 1.488 -0.5122 0.4039 -0.0482 55dop C22 7527 3.623 2.498 1.567 -0.3760 -0.6788 -1.1463 55dop H42 7528 3.667 2.498 1.468 -1.1679 -2.4614 -1.5437 55dop H43 7529 3.517 2.474 1.577 0.1233 -2.2336 1.3872 55dop H44 7530 3.684 2.430 1.627 -0.7448 -0.3569 -0.3815 55dop H34 7531 3.594 2.748 1.802 0.3370 -0.6119 1.3110 55dop H35 7532 3.586 2.573 1.818 -1.2712 -1.1621 -1.0727 55dop H45 7533 3.369 2.638 1.634 1.0222 -3.5232 0.6036 55dop H46 7534 3.382 2.766 1.767 0.9295 0.2947 2.8750 55dop H47 7535 3.140 2.515 2.035 -0.6516 -0.2290 1.8927 55dop H48 7536 3.301 2.434 2.075 -0.8581 2.8019 0.7733 55dop H49 7537 3.067 2.249 2.050 -1.6389 1.3256 0.0755 55dop O6 7538 2.991 2.396 2.168 -0.4269 0.3957 -0.4991 55dop C27 7539 2.891 2.427 2.084 -0.2952 0.1129 0.4684 55dop O8 7540 2.895 2.404 1.967 -0.4683 -0.1737 0.3778 55dop C28 7541 2.770 2.482 2.157 -0.4464 0.0594 0.5072 55dop H52 7542 2.784 2.589 2.174 -1.7993 0.3438 -0.0069 55dop H53 7543 2.761 2.430 2.253 -1.2665 -0.5108 0.1329 55dop C29 7544 2.635 2.461 2.084 -0.0874 -0.4340 -0.1783 55dop H54 7545 2.630 2.356 2.056 0.5279 -0.5220 0.0269 55dop H55 7546 2.633 2.517 1.990 1.4968 1.0387 0.5940 55dop C30 7547 2.515 2.519 2.161 -0.8922 0.3580 -0.3716 55dop H56 7548 2.434 2.534 2.088 -2.5250 -0.0757 1.2758 55dop H57 7549 2.544 2.619 2.192 0.9927 0.9149 -3.5436 55dop C31 7550 2.469 2.419 2.269 -0.0998 -0.1806 0.0906 55dop H58 7551 2.550 2.385 2.334 -2.4623 -1.5012 2.5924 55dop H59 7552 2.434 2.325 2.224 2.0479 0.2509 -2.7728 55dop C32 7553 2.350 2.466 2.360 0.0594 -1.2321 0.1453 55dop H60 7554 2.264 2.479 2.294 0.0110 1.4589 0.6301 55dop H61 7555 2.373 2.566 2.396 -1.2689 0.3275 -2.9399 55dop C33 7556 2.315 2.364 2.477 0.0498 0.9618 0.0843 55dop H62 7557 2.320 2.262 2.439 -0.4193 1.1308 -0.4375 55dop H63 7558 2.210 2.372 2.507 0.2863 -0.8695 1.6487 55dop C34 7559 2.416 2.384 2.598 0.4333 0.6647 -0.2388 55dop H64 7560 2.411 2.489 2.625 2.0748 0.4166 1.2254 55dop H65 7561 2.514 2.345 2.572 0.4318 -0.1689 0.9054 55dop C35 7562 2.382 2.294 2.720 0.8398 0.9463 -0.5487 55dop H66 7563 2.421 2.193 2.712 -0.1545 0.5867 -1.0720 55dop C36 7564 2.312 2.326 2.829 0.0439 -0.6131 0.2919 55dop H67 7565 2.294 2.252 2.906 -2.4451 -1.6009 -1.1120 55dop C37 7566 2.240 2.461 2.855 -0.5221 -0.5236 0.4634 55dop H68 7567 2.137 2.446 2.889 -1.2665 0.0876 -1.4170 55dop H69 7568 2.222 2.523 2.767 -0.0113 0.5964 1.1195 55dop C38 7569 2.326 2.538 2.965 0.0429 0.4014 0.0790 55dop H70 7570 2.430 2.533 2.933 -0.2176 -0.6160 -0.6601 55dop H71 7571 2.307 2.474 3.051 -2.2558 0.1272 -0.5614 55dop C39 7572 2.283 2.683 2.986 0.2855 0.0461 0.3912 55dop H72 7573 2.178 2.683 2.956 -0.0501 -0.3476 1.5006 55dop H73 7574 2.335 2.749 2.917 0.1068 -1.0929 -0.8785 55dop C40 7575 2.295 2.718 3.136 0.4418 -0.2168 -0.6407 55dop H74 7576 2.401 2.700 3.157 0.6102 -2.0376 -2.6782 55dop H75 7577 2.237 2.654 3.203 1.1320 0.9081 1.1135 55dop C41 7578 2.251 2.858 3.169 0.2201 -0.4097 -0.3544 55dop H76 7579 2.149 2.876 3.136 0.2574 -1.0136 -0.8065 55dop H77 7580 2.310 2.931 3.112 -1.6972 0.5611 -1.1798 55dop C42 7581 2.276 2.873 3.322 -0.1065 -0.4994 0.3639 55dop H78 7582 2.380 2.906 3.331 0.1074 -0.7132 -1.1039 55dop H79 7583 2.262 2.781 3.379 2.2477 -0.6166 0.8373 55dop C43 7584 2.183 2.982 3.377 -0.4979 -0.1024 0.0516 55dop H80 7585 2.206 2.989 3.484 -2.2767 -1.2646 0.5568 55dop H81 7586 2.078 2.951 3.369 -0.2984 -1.1084 1.1370 55dop C44 7587 2.208 3.122 3.310 -0.0975 0.0861 -0.5847 55dop H82 7588 2.178 3.134 3.206 -0.9978 -0.9701 -0.4636 55dop H83 7589 2.315 3.136 3.328 0.3831 -0.9654 -2.4563 55dop H84 7590 2.157 3.203 3.363 -1.1739 0.0886 -1.5877 56dop C18 7591 4.689 3.442 3.290 -0.9351 -0.2484 -0.5654 56dop H31 7592 4.720 3.409 3.389 1.4544 -1.2571 -1.5776 56dop H32 7593 4.581 3.451 3.304 -0.6025 1.3659 1.4141 56dop H33 7594 4.737 3.539 3.278 -2.1400 0.4988 0.3576 56dop C17 7595 4.72