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*** ***elNémo ID: 2307261923091428846Job options:ID = 2307261923091428846 JOBID = USERID = unknown PRIVAT = 0 NMODES = 25 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:REMARK Materials Studio PDB file REMARK Created: Wed Jul 26 14:21:18 +0200 2023 ATOM 1 C21 MOL 2 -10.525 11.653 3.309 1.00 0.00 C ATOM 2 C22 MOL 2 -10.441 12.127 4.526 1.00 0.00 C ATOM 3 C23 MOL 2 -9.696 13.202 4.491 1.00 0.00 C ATOM 4 C24 MOL 2 -9.319 13.393 3.252 1.00 0.00 C ATOM 5 C25 MOL 2 -9.832 12.435 2.522 1.00 0.00 C ATOM 6 C31 MOL 2 4.872 2.003 -4.911 1.00 0.00 C ATOM 7 C32 MOL 2 5.994 2.527 -4.489 1.00 0.00 C ATOM 8 C33 MOL 2 6.604 1.637 -3.749 1.00 0.00 C ATOM 9 C34 MOL 2 5.859 0.561 -3.714 1.00 0.00 C ATOM 10 C35 MOL 2 4.788 0.787 -4.432 1.00 0.00 C ATOM 11 C36 MOL 2 -0.398 13.829 -3.577 1.00 0.00 C ATOM 12 C37 MOL 2 0.905 13.721 -3.624 1.00 0.00 C ATOM 13 C38 MOL 2 1.198 12.696 -4.384 1.00 0.00 C ATOM 14 C39 MOL 2 0.076 12.171 -4.806 1.00 0.00 C ATOM 15 C40 MOL 2 -0.911 12.871 -4.307 1.00 0.00 C ATOM 16 C41 MOL 2 10.530 11.521 3.755 1.00 0.00 C ATOM 17 C42 MOL 2 11.088 10.337 3.743 1.00 0.00 C ATOM 18 C43 MOL 2 11.005 9.863 2.526 1.00 0.00 C ATOM 19 C44 MOL 2 10.395 10.754 1.786 1.00 0.00 C ATOM 20 C45 MOL 2 10.101 11.778 2.545 1.00 0.00 C ATOM 21 C51 MOL 2 -1.779 -6.241 4.337 1.00 0.00 C ATOM 22 C52 MOL 2 -2.208 -5.984 3.127 1.00 0.00 C ATOM 23 C53 MOL 2 -1.169 -5.933 2.332 1.00 0.00 C ATOM 24 C54 MOL 2 -0.099 -6.159 3.051 1.00 0.00 C ATOM 25 C55 MOL 2 -0.475 -6.350 4.289 1.00 0.00 C ATOM 26 C56 MOL 2 -8.006 2.851 -3.217 1.00 0.00 C ATOM 27 C57 MOL 2 -7.312 3.634 -4.004 1.00 0.00 C ATOM 28 C58 MOL 2 -6.326 2.933 -4.503 1.00 0.00 C ATOM 29 C59 MOL 2 -6.409 1.718 -4.024 1.00 0.00 C ATOM 30 C60 MOL 2 -7.448 1.668 -3.229 1.00 0.00 C ATOM 31 C13 MOL 2 -8.186 14.690 5.238 1.00 0.00 C ATOM 32 C15 MOL 2 -9.175 13.784 5.528 1.00 0.00 C ATOM 33 C16 MOL 2 -11.279 10.226 5.384 1.00 0.00 C ATOM 34 C18 MOL 2 -10.771 11.482 5.603 1.00 0.00 C ATOM 35 C26 MOL 2 -3.771 -5.694 5.220 1.00 0.00 C ATOM 36 C28 MOL 2 -2.478 -6.103 5.422 1.00 0.00 C ATOM 37 C29 MOL 2 1.639 -6.143 5.023 1.00 0.00 C ATOM 38 C32 MOL 2 0.313 -6.335 5.320 1.00 0.00 C ATOM 39 C32 MOL 2 9.344 13.232 4.600 1.00 0.00 C ATOM 40 C35 MOL 2 10.188 12.174 4.823 1.00 0.00 C ATOM 41 C36 MOL 2 11.661 8.319 4.549 1.00 0.00 C ATOM 42 C37 MOL 2 11.383 9.640 4.797 1.00 0.00 C ATOM 43 C39 MOL 2 -3.900 17.041 5.392 1.00 0.00 C ATOM 44 C39 MOL 2 -5.920 16.096 4.632 1.00 0.00 C ATOM 45 C39 MOL 2 -7.777 14.896 3.894 1.00 0.00 C ATOM 46 C39 MOL 2 -2.398 14.269 -2.651 1.00 0.00 C ATOM 47 C39 MOL 2 -4.368 14.391 -1.410 1.00 0.00 C ATOM 48 C39 MOL 2 -6.237 14.299 0.021 1.00 0.00 C ATOM 49 C39 MOL 2 -7.936 13.998 1.588 1.00 0.00 C ATOM 50 C39 MOL 2 -0.272 15.263 -1.851 1.00 0.00 C ATOM 51 C40 MOL 2 -0.116 16.379 0.189 1.00 0.00 C ATOM 52 C40 MOL 2 0.035 17.233 2.380 1.00 0.00 C ATOM 53 C40 MOL 2 0.174 17.792 4.638 1.00 0.00 C ATOM 54 C40 MOL 2 -2.029 17.391 3.777 1.00 0.00 C ATOM 55 C40 MOL 2 -2.196 16.686 1.479 1.00 0.00 C ATOM 56 C40 MOL 2 -2.336 15.651 -0.691 1.00 0.00 C ATOM 57 C40 MOL 2 -4.156 16.591 2.980 1.00 0.00 C ATOM 58 C40 MOL 2 -4.314 15.696 0.683 1.00 0.00 C ATOM 59 C40 MOL 2 -6.148 15.464 2.227 1.00 0.00 C ATOM 60 C40 MOL 2 -3.063 14.840 -1.608 1.00 0.00 C ATOM 61 C41 MOL 2 -4.995 14.856 -0.260 1.00 0.00 C ATOM 62 C41 MOL 2 -6.794 14.657 1.247 1.00 0.00 C ATOM 63 C41 MOL 2 -8.368 14.192 2.876 1.00 0.00 C ATOM 64 C41 MOL 2 -0.929 15.838 -0.806 1.00 0.00 C ATOM 65 C41 MOL 2 -0.777 16.829 1.326 1.00 0.00 C ATOM 66 C41 MOL 2 -0.628 17.541 3.567 1.00 0.00 C ATOM 67 C41 MOL 2 -2.603 17.445 5.079 1.00 0.00 C ATOM 68 C41 MOL 2 -2.814 16.946 2.722 1.00 0.00 C ATOM 69 C41 MOL 2 -2.969 16.069 0.472 1.00 0.00 C ATOM 70 C42 MOL 2 -4.680 16.638 4.314 1.00 0.00 C ATOM 71 C42 MOL 2 -4.889 15.976 1.941 1.00 0.00 C ATOM 72 C42 MOL 2 -6.635 15.559 3.562 1.00 0.00 C ATOM 73 C42 MOL 2 -1.057 14.549 -2.721 1.00 0.00 C ATOM 74 C42 MOL 2 1.588 17.674 4.587 1.00 0.00 C ATOM 75 C42 MOL 2 1.470 17.114 2.328 1.00 0.00 C ATOM 76 C42 MOL 2 1.319 16.260 0.137 1.00 0.00 C ATOM 77 C42 MOL 2 1.142 15.146 -1.903 1.00 0.00 C ATOM 78 C42 MOL 2 8.720 12.613 0.982 1.00 0.00 C ATOM 79 C42 MOL 2 6.986 13.200 -0.461 1.00 0.00 C ATOM 80 C43 MOL 2 5.058 13.607 -1.754 1.00 0.00 C ATOM 81 C43 MOL 2 3.012 13.819 -2.848 1.00 0.00 C ATOM 82 C43 MOL 2 8.879 13.512 3.288 1.00 0.00 C ATOM 83 C43 MOL 2 7.303 14.996 4.151 1.00 0.00 C ATOM 84 C43 MOL 2 5.526 16.257 5.049 1.00 0.00 C ATOM 85 C43 MOL 2 3.627 16.921 3.571 1.00 0.00 C ATOM 86 C43 MOL 2 5.530 15.785 2.627 1.00 0.00 C ATOM 87 C43 MOL 2 7.249 14.351 1.739 1.00 0.00 C ATOM 88 C43 MOL 2 3.510 16.212 1.272 1.00 0.00 C ATOM 89 C44 MOL 2 5.372 14.891 0.330 1.00 0.00 C ATOM 90 C44 MOL 2 3.320 15.181 -0.897 1.00 0.00 C ATOM 91 C44 MOL 2 7.681 13.454 0.721 1.00 0.00 C ATOM 92 C44 MOL 2 5.835 13.956 -0.654 1.00 0.00 C ATOM 93 C44 MOL 2 3.835 14.266 -1.860 1.00 0.00 C ATOM 94 C44 MOL 2 1.734 14.317 -2.823 1.00 0.00 C ATOM 95 C44 MOL 2 7.840 14.356 3.035 1.00 0.00 C ATOM 96 C44 MOL 2 6.150 15.738 3.919 1.00 0.00 C ATOM 97 C44 MOL 2 4.295 16.871 4.828 1.00 0.00 C ATOM 98 C45 MOL 2 2.259 17.301 3.462 1.00 0.00 C ATOM 99 C45 MOL 2 4.250 16.359 2.465 1.00 0.00 C ATOM 100 C45 MOL 2 6.075 15.064 1.542 1.00 0.00 C ATOM 101 C45 MOL 2 2.127 16.587 1.221 1.00 0.00 C ATOM 102 C45 MOL 2 4.095 15.482 0.215 1.00 0.00 C ATOM 103 C45 MOL 2 1.958 15.598 -0.911 1.00 0.00 C ATOM 104 C45 MOL 2 9.270 12.725 2.234 1.00 0.00 C ATOM 105 C45 MOL 2 -11.370 9.712 4.064 1.00 0.00 C ATOM 106 C45 MOL 2 -11.816 7.587 4.911 1.00 0.00 C ATOM 107 C45 MOL 2 -11.967 5.399 5.773 1.00 0.00 C ATOM 108 C46 MOL 2 -9.251 2.307 -1.427 1.00 0.00 C ATOM 109 C46 MOL 2 -10.177 1.860 0.665 1.00 0.00 C ATOM 110 C46 MOL 2 -10.856 1.517 2.895 1.00 0.00 C ATOM 111 C46 MOL 2 -11.260 1.291 5.179 1.00 0.00 C ATOM 112 C46 MOL 2 -9.092 4.609 -2.335 1.00 0.00 C ATOM 113 C46 MOL 2 -9.861 6.464 -1.151 1.00 0.00 C ATOM 114 C46 MOL 2 -10.389 8.309 0.217 1.00 0.00 C ATOM 115 C46 MOL 2 -10.656 10.073 1.717 1.00 0.00 C ATOM 116 C46 MOL 2 -11.380 7.915 2.475 1.00 0.00 C ATOM 117 C47 MOL 2 -10.999 6.050 0.999 1.00 0.00 C ATOM 118 C47 MOL 2 -10.303 4.154 -0.314 1.00 0.00 C ATOM 119 C47 MOL 2 -11.710 5.690 3.337 1.00 0.00 C ATOM 120 C47 MOL 2 -11.156 3.756 1.903 1.00 0.00 C ATOM 121 C47 MOL 2 -11.686 3.454 4.233 1.00 0.00 C ATOM 122 C47 MOL 2 -9.987 2.766 -0.377 1.00 0.00 C ATOM 123 C47 MOL 2 -10.795 2.372 1.800 1.00 0.00 C ATOM 124 C47 MOL 2 -11.341 2.082 4.073 1.00 0.00 C ATOM 125 C47 MOL 2 -9.828 5.078 -1.289 1.00 0.00 C ATOM 126 C48 MOL 2 -10.481 6.939 -0.000 1.00 0.00 C ATOM 127 C48 MOL 2 -10.882 8.759 1.441 1.00 0.00 C ATOM 128 C48 MOL 2 -10.950 10.467 2.998 1.00 0.00 C ATOM 129 C48 MOL 2 -11.598 8.396 3.797 1.00 0.00 C ATOM 130 C48 MOL 2 -11.424 6.545 2.251 1.00 0.00 C ATOM 131 C48 MOL 2 -10.882 4.651 0.846 1.00 0.00 C ATOM 132 C48 MOL 2 -11.898 6.223 4.655 1.00 0.00 C ATOM 133 C48 MOL 2 -11.578 4.299 3.136 1.00 0.00 C ATOM 134 C48 MOL 2 -11.899 4.031 5.518 1.00 0.00 C ATOM 135 C48 MOL 2 -8.885 3.253 -2.351 1.00 0.00 C ATOM 136 C49 MOL 2 -8.492 12.959 0.796 1.00 0.00 C ATOM 137 C49 MOL 2 -6.801 13.245 -0.783 1.00 0.00 C ATOM 138 C49 MOL 2 -4.932 13.336 -2.215 1.00 0.00 C ATOM 139 C49 MOL 2 -2.954 13.230 -3.444 1.00 0.00 C ATOM 140 C49 MOL 2 -6.372 5.554 -4.695 1.00 0.00 C ATOM 141 C49 MOL 2 -5.162 7.518 -5.030 1.00 0.00 C ATOM 142 C49 MOL 2 -3.821 9.454 -5.093 1.00 0.00 C ATOM 143 C49 MOL 2 -2.399 11.289 -4.883 1.00 0.00 C ATOM 144 C49 MOL 2 -8.340 5.458 -3.189 1.00 0.00 C ATOM 145 C49 MOL 2 -9.097 7.326 -2.018 1.00 0.00 C ATOM 146 C50 MOL 2 -9.625 9.170 -0.650 1.00 0.00 C ATOM 147 C50 MOL 2 -9.904 10.922 0.862 1.00 0.00 C ATOM 148 C50 MOL 2 -8.371 11.309 -0.942 1.00 0.00 C ATOM 149 C50 MOL 2 -7.963 9.474 -2.448 1.00 0.00 C ATOM 150 C50 MOL 2 -7.294 7.548 -3.731 1.00 0.00 C ATOM 151 C50 MOL 2 -6.557 11.504 -2.515 1.00 0.00 C ATOM 152 C50 MOL 2 -6.003 9.570 -3.948 1.00 0.00 C ATOM 153 C50 MOL 2 -4.559 11.496 -3.860 1.00 0.00 C ATOM 154 C50 MOL 2 -6.317 6.907 -4.544 1.00 0.00 C ATOM 155 C50 MOL 2 -5.034 8.872 -4.742 1.00 0.00 C ATOM 156 C51 MOL 2 -3.640 10.770 -4.671 1.00 0.00 C ATOM 157 C51 MOL 2 -2.154 12.499 -4.285 1.00 0.00 C ATOM 158 C51 MOL 2 -8.292 6.810 -3.032 1.00 0.00 C ATOM 159 C51 MOL 2 -8.936 8.682 -1.755 1.00 0.00 C ATOM 160 C51 MOL 2 -9.346 10.491 -0.303 1.00 0.00 C ATOM 161 C51 MOL 2 -9.465 12.142 1.312 1.00 0.00 C ATOM 162 C51 MOL 2 -7.928 12.537 -0.370 1.00 0.00 C ATOM 163 C51 MOL 2 -7.666 10.785 -2.017 1.00 0.00 C ATOM 164 C51 MOL 2 -7.123 8.891 -3.422 1.00 0.00 C ATOM 165 C51 MOL 2 -6.136 12.723 -1.887 1.00 0.00 C ATOM 166 C52 MOL 2 -5.746 10.879 -3.487 1.00 0.00 C ATOM 167 C52 MOL 2 -4.198 12.719 -3.226 1.00 0.00 C ATOM 168 C52 MOL 2 -7.400 4.928 -4.037 1.00 0.00 C ATOM 169 C52 MOL 2 -7.930 -3.161 5.685 1.00 0.00 C ATOM 170 C52 MOL 2 -6.153 -4.421 4.787 1.00 0.00 C ATOM 171 C52 MOL 2 -4.236 -5.414 3.908 1.00 0.00 C ATOM 172 C52 MOL 2 -6.775 -0.304 -2.385 1.00 0.00 C ATOM 173 C52 MOL 2 -5.824 -2.096 -1.239 1.00 0.00 C ATOM 174 C52 MOL 2 -4.725 -3.700 0.093 1.00 0.00 C ATOM 175 C53 MOL 2 -3.522 -5.053 1.561 1.00 0.00 C ATOM 176 C53 MOL 2 -8.645 1.023 -1.440 1.00 0.00 C ATOM 177 C53 MOL 2 -9.563 0.557 0.651 1.00 0.00 C ATOM 178 C53 MOL 2 -10.241 0.214 2.882 1.00 0.00 C ATOM 179 C53 MOL 2 -10.654 0.007 5.166 1.00 0.00 C ATOM 180 C53 MOL 2 -9.264 -1.681 4.180 1.00 0.00 C ATOM 181 C53 MOL 2 -8.713 -1.425 1.850 1.00 0.00 C ATOM 182 C53 MOL 2 -7.881 -0.982 -0.367 1.00 0.00 C ATOM 183 C53 MOL 2 -7.562 -3.106 3.246 1.00 0.00 C ATOM 184 C53 MOL 2 -6.850 -2.747 0.908 1.00 0.00 C ATOM 185 C54 MOL 2 -5.642 -4.252 2.349 1.00 0.00 C ATOM 186 C54 MOL 2 -6.874 -1.187 -1.353 1.00 0.00 C ATOM 187 C54 MOL 2 -5.843 -2.896 -0.102 1.00 0.00 C ATOM 188 C54 MOL 2 -4.682 -4.387 1.305 1.00 0.00 C ATOM 189 C54 MOL 2 -3.396 -5.552 2.833 1.00 0.00 C ATOM 190 C54 MOL 2 -8.751 0.145 -0.404 1.00 0.00 C ATOM 191 C54 MOL 2 -9.552 -0.265 1.773 1.00 0.00 C ATOM 192 C54 MOL 2 -10.105 -0.539 4.046 1.00 0.00 C ATOM 193 C54 MOL 2 -8.944 -2.234 5.454 1.00 0.00 C ATOM 194 C55 MOL 2 -8.553 -2.117 3.070 1.00 0.00 C ATOM 195 C55 MOL 2 -7.856 -1.765 0.780 1.00 0.00 C ATOM 196 C55 MOL 2 -7.259 -3.612 4.554 1.00 0.00 C ATOM 197 C55 MOL 2 -6.729 -3.411 2.148 1.00 0.00 C ATOM 198 C55 MOL 2 -5.399 -4.749 3.662 1.00 0.00 C ATOM 199 C55 MOL 2 -7.690 0.719 -2.377 1.00 0.00 C ATOM 200 C55 MOL 2 4.119 4.012 -5.579 1.00 0.00 C ATOM 201 C55 MOL 2 3.210 6.141 -5.844 1.00 0.00 C ATOM 202 C55 MOL 2 2.205 8.272 -5.822 1.00 0.00 C ATOM 203 C55 MOL 2 1.142 10.324 -5.514 1.00 0.00 C ATOM 204 C56 MOL 2 -5.302 4.795 -5.236 1.00 0.00 C ATOM 205 C56 MOL 2 -4.076 6.747 -5.579 1.00 0.00 C ATOM 206 C56 MOL 2 -2.734 8.683 -5.642 1.00 0.00 C ATOM 207 C56 MOL 2 -1.328 10.529 -5.424 1.00 0.00 C ATOM 208 C56 MOL 2 -4.244 2.552 -5.259 1.00 0.00 C ATOM 209 C56 MOL 2 -1.961 2.262 -5.625 1.00 0.00 C ATOM 210 C56 MOL 2 0.386 2.067 -5.711 1.00 0.00 C ATOM 211 C56 MOL 2 2.707 1.974 -5.512 1.00 0.00 C ATOM 212 C56 MOL 2 1.772 4.112 -6.069 1.00 0.00 C ATOM 213 C56 MOL 2 -0.630 4.271 -6.155 1.00 0.00 C ATOM 214 C57 MOL 2 -3.013 4.510 -5.895 1.00 0.00 C ATOM 215 C57 MOL 2 0.777 6.300 -6.222 1.00 0.00 C ATOM 216 C57 MOL 2 -1.683 6.505 -6.132 1.00 0.00 C ATOM 217 C57 MOL 2 -0.277 8.458 -6.025 1.00 0.00 C ATOM 218 C57 MOL 2 -4.132 5.356 -5.649 1.00 0.00 C ATOM 219 C57 MOL 2 -2.835 7.312 -5.854 1.00 0.00 C ATOM 220 C57 MOL 2 -1.454 9.219 -5.776 1.00 0.00 C ATOM 221 C57 MOL 2 -0.041 11.000 -5.353 1.00 0.00 C ATOM 222 C57 MOL 2 -3.070 3.105 -5.672 1.00 0.00 C ATOM 223 C57 MOL 2 -0.737 2.864 -5.899 1.00 0.00 C ATOM 224 C58 MOL 2 1.613 2.715 -5.843 1.00 0.00 C ATOM 225 C58 MOL 2 3.889 2.666 -5.439 1.00 0.00 C ATOM 226 C58 MOL 2 3.030 4.761 -5.910 1.00 0.00 C ATOM 227 C58 MOL 2 0.635 4.896 -6.213 1.00 0.00 C ATOM 228 C58 MOL 2 -1.775 5.096 -6.125 1.00 0.00 C ATOM 229 C58 MOL 2 2.063 6.905 -6.032 1.00 0.00 C ATOM 230 C58 MOL 2 -0.397 7.084 -6.191 1.00 0.00 C ATOM 231 C58 MOL 2 1.025 9.013 -5.866 1.00 0.00 C ATOM 232 C58 MOL 2 -5.288 3.429 -5.105 1.00 0.00 C ATOM 233 C58 MOL 2 5.336 4.581 -5.121 1.00 0.00 C ATOM 234 C59 MOL 2 4.445 6.719 -5.379 1.00 0.00 C ATOM 235 C59 MOL 2 3.440 8.850 -5.357 1.00 0.00 C ATOM 236 C59 MOL 2 2.359 10.893 -5.056 1.00 0.00 C ATOM 237 C59 MOL 2 9.038 11.502 0.157 1.00 0.00 C ATOM 238 C59 MOL 2 7.309 12.072 -1.297 1.00 0.00 C ATOM 239 C59 MOL 2 5.381 12.479 -2.590 1.00 0.00 C ATOM 240 C59 MOL 2 3.330 12.708 -3.672 1.00 0.00 C ATOM 241 C59 MOL 2 10.096 9.259 0.134 1.00 0.00 C ATOM 242 C59 MOL 2 9.424 7.587 -1.343 1.00 0.00 C ATOM 243 C59 MOL 2 8.502 5.863 -2.658 1.00 0.00 C ATOM 244 C60 MOL 2 7.364 4.153 -3.761 1.00 0.00 C ATOM 245 C60 MOL 2 6.641 6.390 -4.238 1.00 0.00 C ATOM 246 C60 MOL 2 7.709 8.171 -3.019 1.00 0.00 C ATOM 247 C60 MOL 2 8.522 9.905 -1.557 1.00 0.00 C ATOM 248 C60 MOL 2 5.689 8.598 -4.374 1.00 0.00 C ATOM 249 C60 MOL 2 6.656 10.405 -2.996 1.00 0.00 C ATOM 250 C60 MOL 2 4.592 10.735 -4.193 1.00 0.00 C ATOM 251 C60 MOL 2 8.330 11.185 -0.962 1.00 0.00 C ATOM 252 C60 MOL 2 6.488 11.673 -2.347 1.00 0.00 C ATOM 253 C60 MOL 2 4.484 11.997 -3.542 1.00 0.00 C ATOM 254 C61 MOL 2 2.361 12.124 -4.449 1.00 0.00 C ATOM 255 C61 MOL 2 9.392 8.933 -0.985 1.00 0.00 C ATOM 256 C61 MOL 2 8.586 7.225 -2.393 1.00 0.00 C ATOM 257 C61 MOL 2 7.552 5.493 -3.609 1.00 0.00 C ATOM 258 C61 MOL 2 6.291 3.790 -4.535 1.00 0.00 C ATOM 259 C61 MOL 2 5.515 5.923 -4.975 1.00 0.00 C ATOM 260 C61 MOL 2 6.717 7.741 -3.926 1.00 0.00 C ATOM 261 C61 MOL 2 7.664 9.511 -2.575 1.00 0.00 C ATOM 262 C61 MOL 2 4.563 8.075 -5.092 1.00 0.00 C ATOM 263 C61 MOL 2 5.685 9.929 -3.903 1.00 0.00 C ATOM 264 C62 MOL 2 3.510 10.176 -4.931 1.00 0.00 C ATOM 265 C62 MOL 2 9.898 10.532 0.607 1.00 0.00 C ATOM 266 C62 MOL 2 8.026 3.186 -2.958 1.00 0.00 C ATOM 267 C62 MOL 2 9.173 4.882 -1.844 1.00 0.00 C ATOM 268 C62 MOL 2 10.096 6.606 -0.529 1.00 0.00 C ATOM 269 C62 MOL 2 10.758 8.293 0.937 1.00 0.00 C ATOM 270 C62 MOL 2 11.570 3.443 4.917 1.00 0.00 C ATOM 271 C62 MOL 2 11.720 5.630 4.054 1.00 0.00 C ATOM 272 C62 MOL 2 11.570 7.805 3.229 1.00 0.00 C ATOM 273 C63 MOL 2 10.154 -0.489 4.400 1.00 0.00 C ATOM 274 C63 MOL 2 9.628 -0.185 2.149 1.00 0.00 C ATOM 275 C63 MOL 2 8.857 0.278 -0.028 1.00 0.00 C ATOM 276 C63 MOL 2 7.868 0.884 -2.050 1.00 0.00 C ATOM 277 C63 MOL 2 9.288 2.525 -1.027 1.00 0.00 C ATOM 278 C63 MOL 2 10.222 1.979 1.125 1.00 0.00 C ATOM 279 C63 MOL 2 10.862 1.580 3.413 1.00 0.00 C ATOM 280 C63 MOL 2 10.380 4.272 0.221 1.00 0.00 C ATOM 281 C63 MOL 2 11.189 3.786 2.503 1.00 0.00 C ATOM 282 C63 MOL 2 11.169 6.041 1.654 1.00 0.00 C ATOM 283 C64 MOL 2 11.258 2.106 4.675 1.00 0.00 C ATOM 284 C64 MOL 2 11.556 4.273 3.801 1.00 0.00 C ATOM 285 C64 MOL 2 11.559 6.471 2.954 1.00 0.00 C ATOM 286 C64 MOL 2 11.204 8.625 2.191 1.00 0.00 C ATOM 287 C64 MOL 2 10.284 0.284 3.286 1.00 0.00 C ATOM 288 C64 MOL 2 9.631 0.674 1.056 1.00 0.00 C ATOM 289 C64 MOL 2 8.744 1.209 -1.059 1.00 0.00 C ATOM 290 C64 MOL 2 7.597 1.883 -2.951 1.00 0.00 C ATOM 291 C64 MOL 2 8.903 3.521 -1.970 1.00 0.00 C ATOM 292 C64 MOL 2 10.023 2.913 0.085 1.00 0.00 C ATOM 293 C65 MOL 2 10.816 2.437 2.321 1.00 0.00 C ATOM 294 C65 MOL 2 9.945 5.241 -0.744 1.00 0.00 C ATOM 295 C65 MOL 2 10.970 4.684 1.435 1.00 0.00 C ATOM 296 C65 MOL 2 10.743 6.961 0.654 1.00 0.00 C ATOM 297 C65 MOL 2 7.059 -0.283 -2.012 1.00 0.00 C ATOM 298 C65 MOL 2 8.036 -0.906 0.010 1.00 0.00 C ATOM 299 C65 MOL 2 8.808 -1.370 2.188 1.00 0.00 C ATOM 300 C65 MOL 2 9.346 -1.655 4.438 1.00 0.00 C ATOM 301 C65 MOL 2 2.047 -5.937 3.679 1.00 0.00 C ATOM 302 C66 MOL 2 4.160 -5.279 4.412 1.00 0.00 C ATOM 303 C66 MOL 2 6.180 -4.334 5.171 1.00 0.00 C ATOM 304 C66 MOL 2 1.235 -5.449 1.387 1.00 0.00 C ATOM 305 C66 MOL 2 2.536 -4.303 -0.171 1.00 0.00 C ATOM 306 C66 MOL 2 3.784 -2.895 -1.589 1.00 0.00 C ATOM 307 C66 MOL 2 4.933 -1.277 -2.811 1.00 0.00 C ATOM 308 C66 MOL 2 6.055 -2.141 -0.875 1.00 0.00 C ATOM 309 C66 MOL 2 4.842 -3.719 0.482 1.00 0.00 C ATOM 310 C66 MOL 2 3.509 -5.013 2.016 1.00 0.00 C ATOM 311 C67 MOL 2 6.960 -2.728 1.279 1.00 0.00 C ATOM 312 C67 MOL 2 5.651 -4.205 2.765 1.00 0.00 C ATOM 313 C67 MOL 2 7.628 -3.086 3.565 1.00 0.00 C ATOM 314 C67 MOL 2 3.283 -5.471 3.345 1.00 0.00 C ATOM 315 C67 MOL 2 5.365 -4.662 4.094 1.00 0.00 C ATOM 316 C67 MOL 2 7.315 -3.585 4.862 1.00 0.00 C ATOM 317 C67 MOL 2 2.467 -4.981 1.045 1.00 0.00 C ATOM 318 C67 MOL 2 3.754 -3.694 -0.451 1.00 0.00 C ATOM 319 C67 MOL 2 4.959 -2.170 -1.784 1.00 0.00 C ATOM 320 C68 MOL 2 6.002 -0.419 -2.875 1.00 0.00 C ATOM 321 C68 MOL 2 7.093 -1.172 -0.981 1.00 0.00 C ATOM 322 C68 MOL 2 5.984 -2.915 0.276 1.00 0.00 C ATOM 323 C68 MOL 2 4.702 -4.361 1.732 1.00 0.00 C ATOM 324 C68 MOL 2 7.971 -1.722 1.135 1.00 0.00 C ATOM 325 C68 MOL 2 6.777 -3.391 2.512 1.00 0.00 C ATOM 326 C68 MOL 2 8.634 -2.097 3.364 1.00 0.00 C ATOM 327 C68 MOL 2 1.120 -5.927 2.668 1.00 0.00 C ATOM 328 C68 MOL 2 3.772 -1.032 -3.591 1.00 0.00 C ATOM 329 C68 MOL 2 2.605 -2.646 -2.380 1.00 0.00 C ATOM 330 C69 MOL 2 1.357 -4.054 -0.962 1.00 0.00 C ATOM 331 C69 MOL 2 0.074 -5.204 0.608 1.00 0.00 C ATOM 332 C69 MOL 2 -5.649 -0.249 -3.248 1.00 0.00 C ATOM 333 C69 MOL 2 -4.680 -2.040 -2.114 1.00 0.00 C ATOM 334 C69 MOL 2 -3.582 -3.644 -0.782 1.00 0.00 C ATOM 335 C69 MOL 2 -2.396 -4.998 0.698 1.00 0.00 C ATOM 336 C69 MOL 2 -4.335 1.234 -4.740 1.00 0.00 C ATOM 337 C69 MOL 2 -2.053 0.924 -5.098 1.00 0.00 C ATOM 338 C69 MOL 2 0.294 0.729 -5.183 1.00 0.00 C ATOM 339 C69 MOL 2 2.616 0.656 -4.993 1.00 0.00 C ATOM 340 C70 MOL 2 1.410 -1.160 -3.991 1.00 0.00 C ATOM 341 C70 MOL 2 -0.996 -1.048 -4.058 1.00 0.00 C ATOM 342 C70 MOL 2 -3.375 -0.762 -3.816 1.00 0.00 C ATOM 343 C70 MOL 2 0.156 -2.729 -2.661 1.00 0.00 C ATOM 344 C70 MOL 2 -2.304 -2.525 -2.572 1.00 0.00 C ATOM 345 C70 MOL 2 -1.136 -4.032 -1.100 1.00 0.00 C ATOM 346 C70 MOL 2 -4.574 -1.074 -3.114 1.00 0.00 C ATOM 347 C70 MOL 2 -3.530 -2.783 -1.873 1.00 0.00 C ATOM 348 C70 MOL 2 -2.383 -4.274 -0.455 1.00 0.00 C ATOM 349 C70 MOL 2 -1.172 -5.443 1.131 1.00 0.00 C ATOM 350 C71 MOL 2 -3.255 0.414 -4.611 1.00 0.00 C ATOM 351 C71 MOL 2 -0.924 0.157 -4.832 1.00 0.00 C ATOM 352 C71 MOL 2 1.428 0.024 -4.782 1.00 0.00 C ATOM 353 C71 MOL 2 3.710 0.065 -4.413 1.00 0.00 C ATOM 354 C71 MOL 2 2.588 -1.670 -3.374 1.00 0.00 C ATOM 355 C71 MOL 2 0.182 -1.690 -3.616 1.00 0.00 C ATOM 356 C71 MOL 2 -2.228 -1.489 -3.529 1.00 0.00 C ATOM 357 C71 MOL 2 1.369 -3.190 -2.051 1.00 0.00 C ATOM 358 C71 MOL 2 -1.100 -3.136 -2.161 1.00 0.00 C ATOM 359 C71 MOL 2 0.097 -4.480 -0.546 1.00 0.00 C ATOM 360 C72 MOL 2 -5.467 0.828 -4.079 1.00 0.00 C TER 361 CONECT 1 2 5 128 CONECT 2 1 3 34 CONECT 3 2 4 32 CONECT 4 3 5 63 CONECT 5 1 4 161 CONECT 6 7 10 225 CONECT 7 6 8 258 CONECT 8 7 9 290 CONECT 9 8 10 320 CONECT 10 6 9 353 CONECT 11 12 15 73 CONECT 12 11 13 94 CONECT 13 12 14 254 CONECT 14 13 15 221 CONECT 15 11 14 157 CONECT 16 17 20 40 CONECT 17 16 18 42 CONECT 18 17 19 286 CONECT 19 18 20 265 CONECT 20 16 19 104 CONECT 21 22 25 36 CONECT 22 21 23 189 CONECT 23 22 24 349 CONECT 24 23 25 327 CONECT 25 21 24 38 CONECT 26 27 30 135 CONECT 27 26 28 168 CONECT 28 27 29 232 CONECT 29 28 30 360 CONECT 30 26 29 199 CONECT 31 32 45 CONECT 32 3 31 CONECT 33 34 105 CONECT 34 2 33 CONECT 35 36 171 CONECT 36 21 35 CONECT 37 38 301 CONECT 38 25 37 CONECT 39 40 82 CONECT 40 16 39 CONECT 41 42 272 CONECT 42 17 41 CONECT 43 67 70 CONECT 44 70 72 CONECT 45 31 63 72 CONECT 46 60 73 139 CONECT 47 60 61 138 CONECT 48 61 62 137 CONECT 49 62 63 136 CONECT 50 64 73 77 CONECT 51 64 65 76 CONECT 52 65 66 75 CONECT 53 66 74 CONECT 54 66 67 68 CONECT 55 65 68 69 CONECT 56 60 64 69 CONECT 57 68 70 71 CONECT 58 61 69 71 CONECT 59 62 71 72 CONECT 60 46 47 56 CONECT 61 47 48 58 CONECT 62 48 49 59 CONECT 63 4 45 49 CONECT 64 50 51 56 CONECT 65 51 52 55 CONECT 66 52 53 54 CONECT 67 43 54 CONECT 68 54 55 57 CONECT 69 55 56 58 CONECT 70 43 44 57 CONECT 71 57 58 59 CONECT 72 44 45 59 CONECT 73 11 46 50 CONECT 74 53 98 CONECT 75 52 98 101 CONECT 76 51 101 103 CONECT 77 50 94 103 CONECT 78 91 104 237 CONECT 79 91 92 238 CONECT 80 92 93 239 CONECT 81 93 94 240 CONECT 82 39 95 104 CONECT 83 95 96 CONECT 84 96 97 CONECT 85 97 98 99 CONECT 86 96 99 100 CONECT 87 91 95 100 CONECT 88 99 101 102 CONECT 89 92 100 102 CONECT 90 93 102 103 CONECT 91 78 79 87 CONECT 92 79 80 89 CONECT 93 80 81 90 CONECT 94 12 77 81 CONECT 95 82 83 87 CONECT 96 83 84 86 CONECT 97 84 85 CONECT 98 74 75 85 CONECT 99 85 86 88 CONECT 100 86 87 89 CONECT 101 75 76 88 CONECT 102 88 89 90 CONECT 103 76 77 90 CONECT 104 20 78 82 CONECT 105 33 128 129 CONECT 106 129 132 CONECT 107 132 134 CONECT 108 122 135 176 CONECT 109 122 123 177 CONECT 110 123 124 178 CONECT 111 124 179 CONECT 112 125 135 144 CONECT 113 125 126 145 CONECT 114 126 127 146 CONECT 115 127 128 147 CONECT 116 127 129 130 CONECT 117 126 130 131 CONECT 118 122 125 131 CONECT 119 130 132 133 CONECT 120 123 131 133 CONECT 121 124 133 134 CONECT 122 108 109 118 CONECT 123 109 110 120 CONECT 124 110 111 121 CONECT 125 112 113 118 CONECT 126 113 114 117 CONECT 127 114 115 116 CONECT 128 1 105 115 CONECT 129 105 106 116 CONECT 130 116 117 119 CONECT 131 117 118 120 CONECT 132 106 107 119 CONECT 133 119 120 121 CONECT 134 107 121 CONECT 135 26 108 112 CONECT 136 49 161 162 CONECT 137 48 162 165 CONECT 138 47 165 167 CONECT 139 46 157 167 CONECT 140 154 168 204 CONECT 141 154 155 205 CONECT 142 155 156 206 CONECT 143 156 157 207 CONECT 144 112 158 168 CONECT 145 113 158 159 CONECT 146 114 159 160 CONECT 147 115 160 161 CONECT 148 160 162 163 CONECT 149 159 163 164 CONECT 150 154 158 164 CONECT 151 163 165 166 CONECT 152 155 164 166 CONECT 153 156 166 167 CONECT 154 140 141 150 CONECT 155 141 142 152 CONECT 156 142 143 153 CONECT 157 15 139 143 CONECT 158 144 145 150 CONECT 159 145 146 149 CONECT 160 146 147 148 CONECT 161 5 136 147 CONECT 162 136 137 148 CONECT 163 148 149 151 CONECT 164 149 150 152 CONECT 165 137 138 151 CONECT 166 151 152 153 CONECT 167 138 139 153 CONECT 168 27 140 144 CONECT 169 193 196 CONECT 170 196 198 CONECT 171 35 189 198 CONECT 172 186 199 332 CONECT 173 186 187 333 CONECT 174 187 188 334 CONECT 175 188 189 335 CONECT 176 108 190 199 CONECT 177 109 190 191 CONECT 178 110 191 192 CONECT 179 111 192 CONECT 180 192 193 194 CONECT 181 191 194 195 CONECT 182 186 190 195 CONECT 183 194 196 197 CONECT 184 187 195 197 CONECT 185 188 197 198 CONECT 186 172 173 182 CONECT 187 173 174 184 CONECT 188 174 175 185 CONECT 189 22 171 175 CONECT 190 176 177 182 CONECT 191 177 178 181 CONECT 192 178 179 180 CONECT 193 169 180 CONECT 194 180 181 183 CONECT 195 181 182 184 CONECT 196 169 170 183 CONECT 197 183 184 185 CONECT 198 170 171 185 CONECT 199 30 172 176 CONECT 200 225 226 233 CONECT 201 226 229 234 CONECT 202 229 231 235 CONECT 203 221 231 236 CONECT 204 140 218 232 CONECT 205 141 218 219 CONECT 206 142 219 220 CONECT 207 143 220 221 CONECT 208 222 232 336 CONECT 209 222 223 337 CONECT 210 223 224 338 CONECT 211 224 225 339 CONECT 212 224 226 227 CONECT 213 223 227 228 CONECT 214 218 222 228 CONECT 215 227 229 230 CONECT 216 219 228 230 CONECT 217 220 230 231 CONECT 218 204 205 214 CONECT 219 205 206 216 CONECT 220 206 207 217 CONECT 221 14 203 207 CONECT 222 208 209 214 CONECT 223 209 210 213 CONECT 224 210 211 212 CONECT 225 6 200 211 CONECT 226 200 201 212 CONECT 227 212 213 215 CONECT 228 213 214 216 CONECT 229 201 202 215 CONECT 230 215 216 217 CONECT 231 202 203 217 CONECT 232 28 204 208 CONECT 233 200 258 259 CONECT 234 201 259 262 CONECT 235 202 262 264 CONECT 236 203 254 264 CONECT 237 78 251 265 CONECT 238 79 251 252 CONECT 239 80 252 253 CONECT 240 81 253 254 CONECT 241 255 265 269 CONECT 242 255 256 268 CONECT 243 256 257 267 CONECT 244 257 258 266 CONECT 245 257 259 260 CONECT 246 256 260 261 CONECT 247 251 255 261 CONECT 248 260 262 263 CONECT 249 252 261 263 CONECT 250 253 263 264 CONECT 251 237 238 247 CONECT 252 238 239 249 CONECT 253 239 240 250 CONECT 254 13 236 240 CONECT 255 241 242 247 CONECT 256 242 243 246 CONECT 257 243 244 245 CONECT 258 7 233 244 CONECT 259 233 234 245 CONECT 260 245 246 248 CONECT 261 246 247 249 CONECT 262 234 235 248 CONECT 263 248 249 250 CONECT 264 235 236 250 CONECT 265 19 237 241 CONECT 266 244 290 291 CONECT 267 243 291 294 CONECT 268 242 294 296 CONECT 269 241 286 296 CONECT 270 283 284 CONECT 271 284 285 CONECT 272 41 285 286 CONECT 273 287 300 CONECT 274 287 288 299 CONECT 275 288 289 298 CONECT 276 289 290 297 CONECT 277 289 291 292 CONECT 278 288 292 293 CONECT 279 283 287 293 CONECT 280 292 294 295 CONECT 281 284 293 295 CONECT 282 285 295 296 CONECT 283 270 279 CONECT 284 270 271 281 CONECT 285 271 272 282 CONECT 286 18 269 272 CONECT 287 273 274 279 CONECT 288 274 275 278 CONECT 289 275 276 277 CONECT 290 8 266 276 CONECT 291 266 267 277 CONECT 292 277 278 280 CONECT 293 278 279 281 CONECT 294 267 268 280 CONECT 295 280 281 282 CONECT 296 268 269 282 CONECT 297 276 320 321 CONECT 298 275 321 324 CONECT 299 274 324 326 CONECT 300 273 326 CONECT 301 37 314 327 CONECT 302 314 315 CONECT 303 315 316 CONECT 304 317 327 331 CONECT 305 317 318 330 CONECT 306 318 319 329 CONECT 307 319 320 328 CONECT 308 319 321 322 CONECT 309 318 322 323 CONECT 310 314 317 323 CONECT 311 322 324 325 CONECT 312 315 323 325 CONECT 313 316 325 326 CONECT 314 301 302 310 CONECT 315 302 303 312 CONECT 316 303 313 CONECT 317 304 305 310 CONECT 318 305 306 309 CONECT 319 306 307 308 CONECT 320 9 297 307 CONECT 321 297 298 308 CONECT 322 308 309 311 CONECT 323 309 310 312 CONECT 324 298 299 311 CONECT 325 311 312 313 CONECT 326 299 300 313 CONECT 327 24 301 304 CONECT 328 307 353 354 CONECT 329 306 354 357 CONECT 330 305 357 359 CONECT 331 304 349 359 CONECT 332 172 346 360 CONECT 333 173 346 347 CONECT 334 174 347 348 CONECT 335 175 348 349 CONECT 336 208 350 360 CONECT 337 209 350 351 CONECT 338 210 351 352 CONECT 339 211 352 353 CONECT 340 352 354 355 CONECT 341 351 355 356 CONECT 342 346 350 356 CONECT 343 355 357 358 CONECT 344 347 356 358 CONECT 345 348 358 359 CONECT 346 332 333 342 CONECT 347 333 334 344 CONECT 348 334 335 345 CONECT 349 23 331 335 CONECT 350 336 337 342 CONECT 351 337 338 341 CONECT 352 338 339 340 CONECT 353 10 328 339 CONECT 354 328 329 340 CONECT 355 340 341 343 CONECT 356 341 342 344 CONECT 357 329 330 343 CONECT 358 343 344 345 CONECT 359 330 331 345 CONECT 360 29 332 336 END If you find results from this site helpful for your research, please cite one of our papers:
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