REMARK Name = BDB060268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.982 -3.621 -4.927 0.00 0.00 +0.160 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.549 -5.011 -2.934 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -3.162 -3.897 -3.475 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -4.023 -3.568 -3.053 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.552 -5.529 -3.465 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.132 -5.606 -1.606 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -1.552 -5.711 0.337 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.564 -5.065 -0.346 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.903 -4.178 0.027 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -1.050 -6.788 -0.010 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -1.152 -5.072 1.685 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 -0.467 -2.874 2.524 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -1.045 -3.606 1.501 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.462 -3.454 0.656 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.141 -2.120 3.224 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 1.063 -2.952 2.681 0.00 0.00 +0.168 C BRANCH 16 18 ATOM 17 C LIG 1 1.879 -0.582 2.274 0.00 0.00 +0.234 C ATOM 18 N LIG 1 1.772 -1.907 1.879 0.00 0.00 -0.302 N ATOM 19 H LIG 1 2.720 -2.279 1.790 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.336 -0.078 3.247 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 2.853 0.227 1.363 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C LIG 1 2.928 2.553 0.564 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.754 1.684 1.592 0.00 0.00 -0.302 N ATOM 24 H LIG 1 2.524 1.979 2.540 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 2.859 2.167 -0.612 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 3.223 4.053 0.802 0.00 0.00 +0.163 C BRANCH 26 28 ATOM 27 C LIG 1 2.690 6.095 -0.444 0.00 0.00 +0.234 C ATOM 28 N LIG 1 2.295 4.824 -0.041 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.840 4.270 -0.763 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 3.259 6.880 0.301 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 2.415 6.367 -1.949 0.00 0.00 +0.163 C BRANCH 31 33 ATOM 32 C LIG 1 2.079 8.799 -2.339 0.00 0.00 +0.234 C ATOM 33 N LIG 1 1.569 7.524 -2.269 0.00 0.00 -0.302 N ATOM 34 H LIG 1 0.815 7.301 -2.914 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 2.998 9.224 -1.642 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 1.368 9.678 -3.393 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 N LIG 1 0.608 10.683 -2.660 0.00 0.00 -0.302 N ATOM 38 H LIG 1 1.061 11.074 -1.845 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -0.605 11.232 -2.948 0.00 0.00 +0.234 C ATOM 40 O LIG 1 -1.045 12.079 -2.165 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.465 10.713 -4.118 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 N LIG 1 -2.557 9.972 -3.462 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -3.019 10.483 -2.714 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -2.563 8.601 -3.408 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -1.731 7.910 -3.996 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 -3.717 7.964 -2.583 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 N LIG 1 -3.749 6.533 -2.934 0.00 0.00 -0.302 N ATOM 48 H LIG 1 -2.966 6.192 -3.494 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 -4.786 5.682 -2.615 0.00 0.00 +0.234 C ATOM 50 O LIG 1 -5.681 5.984 -1.820 0.00 0.00 -0.274 OA BRANCH 49 51 ATOM 51 C LIG 1 -4.815 4.346 -3.401 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 N LIG 1 -4.938 3.205 -2.494 0.00 0.00 -0.303 N ATOM 53 H LIG 1 -5.500 3.316 -1.652 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -4.591 1.939 -2.915 0.00 0.00 +0.230 C ATOM 55 O LIG 1 -4.189 1.697 -4.054 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 C LIG 1 -4.799 0.816 -1.857 0.00 0.00 +0.138 C BRANCH 56 57 ATOM 57 N LIG 1 -6.232 0.457 -1.815 0.00 0.00 -0.320 NA ATOM 58 H LIG 1 -6.511 0.111 -2.738 0.00 0.00 +0.119 HD ATOM 59 H LIG 1 -6.333 -0.326 -1.171 0.00 0.00 +0.119 HD ENDBRANCH 56 57 BRANCH 56 60 ATOM 60 C LIG 1 -3.961 -0.451 -2.186 0.00 0.00 +0.029 C BRANCH 60 61 ATOM 61 C LIG 1 -2.782 -0.557 -1.231 0.00 0.00 +0.023 C BRANCH 61 62 ATOM 62 C LIG 1 -1.709 -1.575 -1.605 0.00 0.00 +0.115 C BRANCH 62 63 ATOM 63 N LIG 1 -0.373 -1.209 -1.058 0.00 0.00 -0.356 N ATOM 64 H LIG 1 -0.563 -1.155 -0.050 0.00 0.00 +0.162 HD BRANCH 63 65 ATOM 65 C LIG 1 0.596 -2.174 -1.212 0.00 0.00 +0.188 C ATOM 66 N LIG 1 0.378 -3.399 -0.889 0.00 0.00 -0.269 NA ATOM 67 H LIG 1 1.222 -3.943 -1.108 0.00 0.00 +0.190 HD BRANCH 65 68 ATOM 68 N LIG 1 1.793 -1.738 -1.652 0.00 0.00 -0.370 N ATOM 69 H LIG 1 1.746 -1.064 -2.410 0.00 0.00 +0.159 HD ATOM 70 H LIG 1 2.479 -2.446 -1.886 0.00 0.00 +0.159 HD ENDBRANCH 65 68 ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 56 60 ENDBRANCH 54 56 ENDBRANCH 51 52 BRANCH 51 71 ATOM 71 C LIG 1 -6.014 4.378 -4.372 0.00 0.00 +0.041 C BRANCH 71 72 ATOM 72 C LIG 1 -5.739 5.245 -5.596 0.00 0.00 +0.098 C BRANCH 72 73 ATOM 73 C LIG 1 -6.910 5.234 -6.541 0.00 0.00 +0.211 C ATOM 74 O LIG 1 -6.866 4.770 -7.679 0.00 0.00 -0.276 OA ATOM 75 N LIG 1 -8.058 5.809 -6.061 0.00 0.00 -0.329 N ATOM 76 H LIG 1 -8.738 5.951 -6.798 0.00 0.00 +0.145 HD ATOM 77 H LIG 1 -7.996 6.547 -5.380 0.00 0.00 +0.145 HD ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 51 71 ENDBRANCH 49 51 ENDBRANCH 46 47 BRANCH 46 78 ATOM 78 C LIG 1 -3.600 8.228 -1.062 0.00 0.00 +0.015 C ATOM 79 C LIG 1 -2.167 8.524 -0.589 0.00 0.00 +0.010 C BRANCH 78 80 ATOM 80 C LIG 1 -4.604 9.321 -0.616 0.00 0.00 +0.002 C ATOM 81 C LIG 1 -4.492 9.707 0.858 0.00 0.00 +0.004 C ENDBRANCH 78 80 ENDBRANCH 46 78 ENDBRANCH 44 46 ENDBRANCH 41 42 BRANCH 41 82 ATOM 82 C LIG 1 -2.001 11.924 -4.907 0.00 0.00 +0.032 C BRANCH 82 83 ATOM 83 C LIG 1 -3.267 11.643 -5.739 0.00 0.00 +0.003 C BRANCH 83 84 ATOM 84 C LIG 1 -4.187 12.868 -5.857 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 C LIG 1 -4.763 13.397 -4.538 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 N LIG 1 -5.547 12.393 -3.821 0.00 0.00 -0.330 NA ATOM 87 H LIG 1 -5.983 12.826 -3.012 0.00 0.00 +0.118 HD ATOM 88 H LIG 1 -4.936 11.658 -3.473 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 41 82 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 89 ATOM 89 C LIG 1 2.442 10.285 -4.345 0.00 0.00 +0.015 C ATOM 90 C LIG 1 1.920 10.282 -5.788 0.00 0.00 +0.010 C BRANCH 89 92 ATOM 91 C LIG 1 4.130 12.171 -4.704 0.00 0.00 +0.004 C ATOM 92 C LIG 1 2.918 11.685 -3.920 0.00 0.00 +0.002 C ENDBRANCH 89 92 ENDBRANCH 36 89 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 93 ATOM 93 C LIG 1 3.765 6.362 -2.707 0.00 0.00 +0.069 C BRANCH 93 94 ATOM 94 C LIG 1 3.674 6.077 -4.183 0.00 0.00 -0.020 A ATOM 95 C LIG 1 4.800 5.943 -5.059 0.00 0.00 +0.003 A ATOM 96 C LIG 1 4.318 5.585 -6.319 0.00 0.00 +0.047 A ATOM 97 C LIG 1 5.154 5.309 -7.403 0.00 0.00 +0.026 A ATOM 98 C LIG 1 6.526 5.396 -7.203 0.00 0.00 +0.002 A ATOM 99 C LIG 1 7.052 5.792 -5.969 0.00 0.00 +0.001 A ATOM 100 N LIG 1 2.948 5.534 -6.226 0.00 0.00 -0.360 N ATOM 101 H LIG 1 2.324 5.281 -6.979 0.00 0.00 +0.165 HD ATOM 102 C LIG 1 6.200 6.065 -4.894 0.00 0.00 +0.010 A ATOM 103 C LIG 1 2.554 5.840 -4.950 0.00 0.00 +0.087 A ENDBRANCH 93 94 ENDBRANCH 31 93 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 104 ATOM 104 C LIG 1 3.395 4.536 2.250 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 C LIG 1 4.843 4.947 2.509 0.00 0.00 -0.045 A ATOM 106 C LIG 1 5.909 4.084 2.196 0.00 0.00 +0.004 A ATOM 107 C LIG 1 7.234 4.541 2.266 0.00 0.00 +0.000 A ATOM 108 C LIG 1 7.496 5.833 2.711 0.00 0.00 +0.000 A ATOM 109 C LIG 1 6.452 6.661 3.107 0.00 0.00 +0.000 A ATOM 110 C LIG 1 5.134 6.214 3.005 0.00 0.00 +0.004 A ENDBRANCH 104 105 ENDBRANCH 26 104 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 111 ATOM 111 C LIG 1 4.342 -0.184 1.488 0.00 0.00 +0.041 C BRANCH 111 112 ATOM 112 C LIG 1 4.804 -0.564 2.909 0.00 0.00 +0.098 C BRANCH 112 113 ATOM 113 C LIG 1 4.829 -2.063 3.074 0.00 0.00 +0.211 C ATOM 114 O LIG 1 4.301 -2.825 2.264 0.00 0.00 -0.276 OA ATOM 115 N LIG 1 5.422 -2.540 4.204 0.00 0.00 -0.329 N ATOM 116 H LIG 1 5.280 -3.541 4.332 0.00 0.00 +0.145 HD ATOM 117 H LIG 1 5.349 -2.003 5.060 0.00 0.00 +0.145 HD ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 21 111 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 118 ATOM 118 C LIG 1 1.489 -2.910 4.162 0.00 0.00 +0.127 C BRANCH 118 119 ATOM 119 C LIG 1 1.633 -4.262 4.854 0.00 0.00 +0.213 C ATOM 120 O LIG 1 1.540 -4.374 6.086 0.00 0.00 -0.276 OA ATOM 121 N LIG 1 1.963 -5.360 4.112 0.00 0.00 -0.329 N ATOM 122 H LIG 1 2.627 -5.268 3.338 0.00 0.00 +0.145 HD ATOM 123 H LIG 1 2.091 -6.221 4.638 0.00 0.00 +0.145 HD ENDBRANCH 118 119 ENDBRANCH 16 118 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 124 ATOM 124 C LIG 1 -2.190 -5.455 2.787 0.00 0.00 +0.033 C BRANCH 124 125 ATOM 125 C LIG 1 -1.660 -5.237 4.209 0.00 0.00 +0.023 C BRANCH 125 126 ATOM 126 C LIG 1 -2.590 -5.636 5.343 0.00 0.00 +0.115 C BRANCH 126 127 ATOM 127 N LIG 1 -3.075 -6.998 5.324 0.00 0.00 -0.356 N ATOM 128 H LIG 1 -4.033 -7.087 5.670 0.00 0.00 +0.162 HD BRANCH 127 129 ATOM 129 C LIG 1 -2.369 -8.124 5.143 0.00 0.00 +0.188 C ATOM 130 N LIG 1 -1.231 -8.217 4.556 0.00 0.00 -0.269 NA ATOM 131 H LIG 1 -0.925 -9.198 4.481 0.00 0.00 +0.190 HD BRANCH 129 132 ATOM 132 N LIG 1 -3.023 -9.207 5.593 0.00 0.00 -0.370 N ATOM 133 H LIG 1 -2.460 -10.051 5.647 0.00 0.00 +0.159 HD ATOM 134 H LIG 1 -3.469 -9.037 6.506 0.00 0.00 +0.159 HD ENDBRANCH 129 132 ENDBRANCH 127 129 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 11 124 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 135 ATOM 135 C LIG 1 -4.676 -5.655 -1.594 0.00 0.00 +0.033 C BRANCH 135 136 ATOM 136 C LIG 1 -5.338 -4.637 -0.651 0.00 0.00 +0.023 C BRANCH 136 137 ATOM 137 C LIG 1 -6.860 -4.619 -0.751 0.00 0.00 +0.115 C BRANCH 137 138 ATOM 138 N LIG 1 -7.272 -3.983 -1.994 0.00 0.00 -0.356 N ATOM 139 H LIG 1 -7.114 -4.606 -2.788 0.00 0.00 +0.162 HD BRANCH 138 140 ATOM 140 C LIG 1 -8.505 -3.453 -2.180 0.00 0.00 +0.188 C ATOM 141 N LIG 1 -9.204 -3.775 -3.205 0.00 0.00 -0.269 NA ATOM 142 H LIG 1 -10.067 -3.211 -3.168 0.00 0.00 +0.190 HD BRANCH 140 143 ATOM 143 N LIG 1 -8.917 -2.521 -1.284 0.00 0.00 -0.370 N ATOM 144 H LIG 1 -8.155 -1.854 -1.130 0.00 0.00 +0.159 HD ATOM 145 H LIG 1 -9.078 -2.929 -0.374 0.00 0.00 +0.159 HD ENDBRANCH 140 143 ENDBRANCH 138 140 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 6 135 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 146 ATOM 146 C LIG 1 -1.690 -2.820 -5.300 0.00 0.00 +0.234 C ATOM 147 N LIG 1 -1.712 -1.453 -5.075 0.00 0.00 -0.302 N ATOM 148 H LIG 1 -2.574 -1.018 -4.776 0.00 0.00 +0.150 HD ATOM 149 O LIG 1 -0.728 -3.372 -5.837 0.00 0.00 -0.274 OA BRANCH 147 150 ATOM 150 C LIG 1 -0.768 -0.534 -5.763 0.00 0.00 +0.159 C BRANCH 150 151 ATOM 151 C LIG 1 -0.399 0.748 -4.962 0.00 0.00 +0.234 C ATOM 152 N LIG 1 0.236 0.486 -3.761 0.00 0.00 -0.302 N ATOM 153 H LIG 1 0.020 -0.410 -3.311 0.00 0.00 +0.150 HD ATOM 154 O LIG 1 -0.492 1.883 -5.419 0.00 0.00 -0.274 OA BRANCH 152 155 ATOM 155 C LIG 1 1.001 1.490 -2.988 0.00 0.00 +0.163 C BRANCH 155 156 ATOM 156 C LIG 1 0.167 2.427 -2.073 0.00 0.00 +0.234 C ATOM 157 N LIG 1 -0.514 1.786 -1.056 0.00 0.00 -0.302 N ATOM 158 H LIG 1 -0.236 0.814 -0.893 0.00 0.00 +0.150 HD ATOM 159 O LIG 1 0.171 3.648 -2.200 0.00 0.00 -0.274 OA BRANCH 157 160 ATOM 160 C LIG 1 -0.919 2.514 0.171 0.00 0.00 +0.159 C BRANCH 160 161 ATOM 161 C LIG 1 -1.238 1.470 1.279 0.00 0.00 +0.234 C ATOM 162 N LIG 1 -1.533 2.003 2.503 0.00 0.00 -0.302 N ATOM 163 H LIG 1 -1.857 2.952 2.559 0.00 0.00 +0.150 HD ATOM 164 O LIG 1 -1.322 0.271 1.028 0.00 0.00 -0.274 OA BRANCH 162 165 ATOM 165 C LIG 1 -1.909 1.118 3.612 0.00 0.00 +0.159 C BRANCH 165 166 ATOM 166 C LIG 1 -3.307 0.421 3.399 0.00 0.00 +0.234 C ATOM 167 N LIG 1 -3.350 -0.836 3.955 0.00 0.00 -0.302 N ATOM 168 H LIG 1 -2.463 -1.348 3.845 0.00 0.00 +0.150 HD ATOM 169 O LIG 1 -4.264 1.001 2.890 0.00 0.00 -0.274 OA BRANCH 167 170 ATOM 170 C LIG 1 -4.529 -1.696 4.166 0.00 0.00 +0.159 C BRANCH 170 171 ATOM 171 C LIG 1 -4.882 -2.616 2.945 0.00 0.00 +0.234 C ATOM 172 N LIG 1 -5.778 -3.645 3.033 0.00 0.00 -0.302 N ATOM 173 H LIG 1 -5.820 -4.191 2.173 0.00 0.00 +0.150 HD ATOM 174 O LIG 1 -4.340 -2.480 1.837 0.00 0.00 -0.274 OA BRANCH 172 175 ATOM 175 C LIG 1 -6.448 -4.268 4.188 0.00 0.00 +0.170 C BRANCH 175 176 ATOM 176 C LIG 1 -6.131 -5.809 4.250 0.00 0.00 +0.237 C ATOM 177 N LIG 1 -6.213 -6.594 3.093 0.00 0.00 -0.286 N ATOM 178 C LIG 1 -5.691 -7.973 3.213 0.00 0.00 +0.165 C ATOM 179 C LIG 1 -6.944 -8.805 3.505 0.00 0.00 +0.070 C ATOM 180 C LIG 1 -8.073 -8.055 2.779 0.00 0.00 +0.186 C ATOM 181 F LIG 1 -8.452 -8.757 1.680 0.00 0.00 -0.244 F ATOM 182 C LIG 1 -7.469 -6.712 2.363 0.00 0.00 +0.145 C ATOM 183 O LIG 1 -5.804 -6.293 5.335 0.00 0.00 -0.274 OA BRANCH 178 184 ATOM 184 C LIG 1 -5.003 -8.539 1.941 0.00 0.00 +0.234 C ATOM 185 N LIG 1 -3.653 -8.831 2.076 0.00 0.00 -0.302 N ATOM 186 H LIG 1 -3.238 -8.738 3.001 0.00 0.00 +0.150 HD ATOM 187 O LIG 1 -5.630 -8.764 0.904 0.00 0.00 -0.274 OA BRANCH 185 188 ATOM 188 C LIG 1 -2.958 -9.768 1.170 0.00 0.00 +0.159 C BRANCH 188 189 ATOM 189 C LIG 1 -1.510 -10.016 1.677 0.00 0.00 +0.234 C ATOM 190 N LIG 1 -0.521 -9.205 1.183 0.00 0.00 -0.300 N ATOM 191 H LIG 1 -0.784 -8.364 0.673 0.00 0.00 +0.150 HD ATOM 192 O LIG 1 -1.297 -10.835 2.580 0.00 0.00 -0.274 OA BRANCH 190 193 ATOM 193 C LIG 1 0.908 -9.567 1.318 0.00 0.00 +0.187 C BRANCH 193 194 ATOM 194 C LIG 1 1.886 -8.374 1.468 0.00 0.00 +0.236 C ATOM 195 N LIG 1 1.568 -7.226 0.769 0.00 0.00 -0.305 N ATOM 196 H LIG 1 0.767 -7.312 0.138 0.00 0.00 +0.149 HD ATOM 197 O LIG 1 2.924 -8.465 2.132 0.00 0.00 -0.274 OA BRANCH 195 198 ATOM 198 C LIG 1 2.627 -6.384 0.230 0.00 0.00 +0.200 C BRANCH 198 199 ATOM 199 C LIG 1 3.889 -6.103 1.059 0.00 0.00 +0.231 C ATOM 200 N LIG 1 5.062 -6.441 0.423 0.00 0.00 -0.302 N ATOM 201 H LIG 1 5.024 -6.937 -0.456 0.00 0.00 +0.150 HD ATOM 202 O LIG 1 3.870 -5.647 2.216 0.00 0.00 -0.274 OA BRANCH 200 203 ATOM 203 C LIG 1 6.367 -6.338 1.090 0.00 0.00 +0.163 C BRANCH 203 204 ATOM 204 C LIG 1 6.923 -4.883 1.117 0.00 0.00 +0.234 C ATOM 205 N LIG 1 7.758 -4.610 2.179 0.00 0.00 -0.302 N ATOM 206 H LIG 1 7.993 -5.397 2.776 0.00 0.00 +0.150 HD ATOM 207 O LIG 1 6.684 -4.087 0.216 0.00 0.00 -0.274 OA BRANCH 205 208 ATOM 208 C LIG 1 8.809 -3.568 2.133 0.00 0.00 +0.163 C BRANCH 208 209 ATOM 209 C LIG 1 9.384 -3.363 3.564 0.00 0.00 +0.234 C ATOM 210 N LIG 1 8.555 -2.744 4.470 0.00 0.00 -0.302 N ATOM 211 H LIG 1 7.676 -2.423 4.087 0.00 0.00 +0.150 HD ATOM 212 O LIG 1 10.477 -3.828 3.876 0.00 0.00 -0.274 OA BRANCH 210 213 ATOM 213 C LIG 1 9.149 -1.884 5.537 0.00 0.00 +0.159 C BRANCH 213 214 ATOM 214 C LIG 1 10.014 -2.735 6.499 0.00 0.00 +0.231 C ATOM 215 O LIG 1 11.090 -2.358 6.956 0.00 0.00 -0.274 OA ATOM 216 N LIG 1 9.446 -3.911 6.931 0.00 0.00 -0.328 N ATOM 217 H LIG 1 10.136 -4.564 7.285 0.00 0.00 +0.145 HD ATOM 218 H LIG 1 8.819 -4.321 6.249 0.00 0.00 +0.145 HD ENDBRANCH 213 214 BRANCH 213 219 ATOM 219 C LIG 1 7.995 -1.173 6.276 0.00 0.00 +0.034 C BRANCH 219 220 ATOM 220 C LIG 1 8.354 0.098 7.074 0.00 0.00 -0.015 C ATOM 221 C LIG 1 9.160 -0.161 8.348 0.00 0.00 +0.007 C ATOM 222 C LIG 1 7.045 0.825 7.445 0.00 0.00 +0.007 C ENDBRANCH 219 220 ENDBRANCH 213 219 ENDBRANCH 210 213 ENDBRANCH 208 209 BRANCH 208 223 ATOM 223 C LIG 1 8.431 -2.228 1.464 0.00 0.00 +0.067 C BRANCH 223 224 ATOM 224 C LIG 1 9.381 -1.080 1.772 0.00 0.00 -0.045 A ATOM 225 C LIG 1 8.887 0.155 2.205 0.00 0.00 +0.004 A ATOM 226 C LIG 1 9.751 1.175 2.617 0.00 0.00 +0.000 A ATOM 227 C LIG 1 11.131 0.979 2.554 0.00 0.00 +0.000 A ATOM 228 C LIG 1 11.639 -0.220 2.053 0.00 0.00 +0.000 A ATOM 229 C LIG 1 10.777 -1.231 1.649 0.00 0.00 +0.004 A ENDBRANCH 223 224 ENDBRANCH 208 223 ENDBRANCH 205 208 ENDBRANCH 203 204 BRANCH 203 230 ATOM 230 C LIG 1 7.390 -7.309 0.449 0.00 0.00 +0.067 C BRANCH 230 231 ATOM 231 C LIG 1 8.297 -6.708 -0.611 0.00 0.00 -0.040 A ATOM 232 C LIG 1 7.799 -6.310 -1.861 0.00 0.00 +0.042 A ATOM 233 C LIG 1 8.643 -5.703 -2.790 0.00 0.00 +0.126 A ATOM 234 F LIG 1 8.137 -5.283 -3.960 0.00 0.00 -0.205 F ATOM 235 C LIG 1 9.980 -5.494 -2.518 0.00 0.00 +0.076 A ATOM 236 C LIG 1 10.485 -5.932 -1.298 0.00 0.00 +0.126 A ATOM 237 F LIG 1 11.774 -5.736 -1.018 0.00 0.00 -0.205 F ATOM 238 C LIG 1 9.661 -6.540 -0.357 0.00 0.00 +0.042 A ENDBRANCH 230 231 ENDBRANCH 203 230 ENDBRANCH 200 203 ENDBRANCH 198 199 ENDBRANCH 195 198 ENDBRANCH 193 194 BRANCH 193 239 ATOM 239 C LIG 1 1.352 -10.444 0.113 0.00 0.00 +0.141 C ATOM 240 C LIG 1 1.345 -9.736 -1.243 0.00 0.00 +0.040 C BRANCH 239 241 ATOM 241 O LIG 1 2.666 -10.975 0.317 0.00 0.00 -0.390 OA ATOM 242 H LIG 1 2.870 -11.587 -0.414 0.00 0.00 +0.210 HD ENDBRANCH 239 241 ENDBRANCH 193 239 ENDBRANCH 190 193 ENDBRANCH 188 189 BRANCH 188 243 ATOM 243 C LIG 1 -3.024 -9.383 -0.317 0.00 0.00 +0.043 C BRANCH 243 244 ATOM 244 C LIG 1 -3.751 -10.430 -1.173 0.00 0.00 +0.123 C BRANCH 244 245 ATOM 245 C LIG 1 -3.804 -9.955 -2.601 0.00 0.00 +0.305 C ATOM 246 O LIG 1 -4.471 -9.029 -3.026 0.00 0.00 -0.251 OA BRANCH 245 247 ATOM 247 O LIG 1 -2.946 -10.623 -3.405 0.00 0.00 -0.481 OA ATOM 248 H LIG 1 -3.052 -10.183 -4.267 0.00 0.00 +0.295 HD ENDBRANCH 245 247 ENDBRANCH 244 245 ENDBRANCH 243 244 ENDBRANCH 188 243 ENDBRANCH 185 188 ENDBRANCH 178 184 ENDBRANCH 175 176 BRANCH 175 249 ATOM 249 C LIG 1 -7.932 -3.904 4.209 0.00 0.00 +0.152 C BRANCH 249 250 ATOM 250 C LIG 1 -8.657 -4.740 5.222 0.00 0.00 +0.307 C ATOM 251 O LIG 1 -9.200 -5.801 4.989 0.00 0.00 -0.251 OA BRANCH 250 252 ATOM 252 O LIG 1 -8.634 -4.193 6.440 0.00 0.00 -0.481 OA ATOM 253 H LIG 1 -9.128 -4.824 7.017 0.00 0.00 +0.295 HD ENDBRANCH 250 252 ENDBRANCH 249 250 ENDBRANCH 175 249 ENDBRANCH 172 175 ENDBRANCH 170 171 BRANCH 170 254 ATOM 254 C LIG 1 -5.747 -0.926 4.725 0.00 0.00 +0.034 C BRANCH 254 255 ATOM 255 C LIG 1 -5.470 -0.009 5.939 0.00 0.00 -0.015 C ATOM 256 C LIG 1 -6.783 0.617 6.417 0.00 0.00 +0.007 C ATOM 257 C LIG 1 -4.787 -0.725 7.105 0.00 0.00 +0.007 C ENDBRANCH 254 255 ENDBRANCH 170 254 ENDBRANCH 167 170 ENDBRANCH 165 166 BRANCH 165 258 ATOM 258 C LIG 1 -1.990 1.981 4.881 0.00 0.00 +0.032 C BRANCH 258 259 ATOM 259 C LIG 1 -1.517 1.270 6.150 0.00 0.00 +0.003 C BRANCH 259 260 ATOM 260 C LIG 1 -1.909 2.092 7.383 0.00 0.00 +0.015 C BRANCH 260 261 ATOM 261 C LIG 1 -1.234 1.640 8.675 0.00 0.00 +0.077 C BRANCH 261 262 ATOM 262 N LIG 1 0.189 1.992 8.670 0.00 0.00 -0.330 NA ATOM 263 H LIG 1 0.541 1.918 9.623 0.00 0.00 +0.118 HD ATOM 264 H LIG 1 0.696 1.302 8.122 0.00 0.00 +0.118 HD ENDBRANCH 261 262 ENDBRANCH 260 261 ENDBRANCH 259 260 ENDBRANCH 258 259 ENDBRANCH 165 258 ENDBRANCH 162 165 ENDBRANCH 160 161 BRANCH 160 265 ATOM 265 C LIG 1 -2.132 3.433 -0.098 0.00 0.00 +0.032 C BRANCH 265 266 ATOM 266 C LIG 1 -1.791 4.927 -0.039 0.00 0.00 +0.003 C BRANCH 266 267 ATOM 267 C LIG 1 -1.528 5.481 1.362 0.00 0.00 +0.015 C BRANCH 267 268 ATOM 268 C LIG 1 -2.819 5.754 2.141 0.00 0.00 +0.077 C BRANCH 268 269 ATOM 269 N LIG 1 -2.491 6.471 3.361 0.00 0.00 -0.330 NA ATOM 270 H LIG 1 -2.014 5.869 4.027 0.00 0.00 +0.118 HD ATOM 271 H LIG 1 -3.336 6.806 3.808 0.00 0.00 +0.118 HD ENDBRANCH 268 269 ENDBRANCH 267 268 ENDBRANCH 266 267 ENDBRANCH 265 266 ENDBRANCH 160 265 ENDBRANCH 157 160 ENDBRANCH 155 156 BRANCH 155 272 ATOM 272 C LIG 1 2.005 2.345 -3.798 0.00 0.00 +0.069 C BRANCH 272 273 ATOM 273 C LIG 1 3.203 1.602 -4.310 0.00 0.00 -0.020 A ATOM 274 C LIG 1 4.577 1.839 -3.958 0.00 0.00 +0.003 A ATOM 275 C LIG 1 5.366 1.076 -4.821 0.00 0.00 +0.047 A ATOM 276 C LIG 1 6.763 1.141 -4.825 0.00 0.00 +0.026 A ATOM 277 C LIG 1 7.380 1.978 -3.891 0.00 0.00 +0.002 A ATOM 278 C LIG 1 6.631 2.705 -2.974 0.00 0.00 +0.001 A ATOM 279 N LIG 1 4.510 0.366 -5.628 0.00 0.00 -0.360 N ATOM 280 H LIG 1 4.806 -0.315 -6.313 0.00 0.00 +0.165 HD ATOM 281 C LIG 1 5.233 2.645 -3.001 0.00 0.00 +0.010 A ATOM 282 C LIG 1 3.218 0.684 -5.334 0.00 0.00 +0.087 A ENDBRANCH 272 273 ENDBRANCH 155 272 ENDBRANCH 152 155 ENDBRANCH 150 151 BRANCH 150 283 ATOM 283 C LIG 1 -1.308 -0.233 -7.190 0.00 0.00 +0.032 C BRANCH 283 284 ATOM 284 C LIG 1 -0.452 -0.938 -8.268 0.00 0.00 +0.003 C BRANCH 284 285 ATOM 285 C LIG 1 0.807 -0.143 -8.620 0.00 0.00 +0.015 C BRANCH 285 286 ATOM 286 C LIG 1 1.956 -1.006 -9.149 0.00 0.00 +0.077 C BRANCH 286 287 ATOM 287 N LIG 1 2.629 -1.697 -8.053 0.00 0.00 -0.330 NA ATOM 288 H LIG 1 3.526 -2.058 -8.350 0.00 0.00 +0.118 HD ATOM 289 H LIG 1 2.070 -2.485 -7.730 0.00 0.00 +0.118 HD ENDBRANCH 286 287 ENDBRANCH 285 286 ENDBRANCH 284 285 ENDBRANCH 283 284 ENDBRANCH 150 283 ENDBRANCH 147 150 ENDBRANCH 1 146 BRANCH 1 290 ATOM 290 C LIG 1 -4.214 -2.906 -5.527 0.00 0.00 +0.042 C BRANCH 290 291 ATOM 291 C LIG 1 -5.406 -3.847 -5.765 0.00 0.00 +0.071 C BRANCH 291 292 ATOM 292 S LIG 1 -6.752 -2.871 -6.494 0.00 0.00 -0.164 S ATOM 293 C LIG 1 -8.090 -4.082 -6.452 0.00 0.00 +0.084 C ENDBRANCH 291 292 ENDBRANCH 290 291 ENDBRANCH 1 290 TORSDOF 125