REMARK Name = BDB045892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.752 -5.167 0.533 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.430 -4.652 1.873 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.597 -3.673 2.037 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 3.216 -5.398 3.002 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.899 -6.588 3.005 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.606 -4.676 4.313 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 3.439 -3.196 4.265 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.074 -2.685 4.863 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.158 -2.661 4.206 0.00 0.00 +0.234 C ATOM 10 O LIG 1 1.181 -3.297 3.819 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 2.054 -1.149 4.556 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LIG 1 0.638 -0.884 4.784 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -0.023 -1.512 4.347 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 0.142 0.102 5.603 0.00 0.00 +0.234 C ATOM 15 O LIG 1 0.877 0.865 6.221 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.392 0.045 5.790 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 N LIG 1 -2.075 -0.625 4.668 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -1.798 -0.369 3.716 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -2.889 -1.720 4.887 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -3.121 -2.135 6.021 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.350 -2.476 3.630 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N LIG 1 -3.557 -1.581 2.494 0.00 0.00 -0.304 N ATOM 23 H LIG 1 -4.018 -0.697 2.658 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -3.484 -2.075 1.202 0.00 0.00 +0.214 C ATOM 25 O LIG 1 -2.990 -3.159 0.919 0.00 0.00 -0.276 OA BRANCH 24 26 ATOM 26 C LIG 1 -4.060 -1.142 0.171 0.00 0.00 +0.097 C BRANCH 26 27 ATOM 27 C LIG 1 -3.991 -1.748 -1.238 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 -4.475 -0.807 -2.329 0.00 0.00 +0.104 C BRANCH 28 29 ATOM 29 N LIG 1 -5.879 -0.475 -2.214 0.00 0.00 -0.315 N ATOM 30 H LIG 1 -6.528 -1.079 -2.694 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -6.323 0.618 -1.505 0.00 0.00 +0.220 C ATOM 32 O LIG 1 -5.537 1.377 -0.948 0.00 0.00 -0.275 OA BRANCH 31 33 ATOM 33 C LIG 1 -7.871 0.818 -1.472 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -8.387 0.961 -2.918 0.00 0.00 +0.020 C ATOM 35 C LIG 1 -9.683 0.195 -3.174 0.00 0.00 +0.045 C ATOM 36 C LIG 1 -9.538 -1.290 -2.888 0.00 0.00 +0.174 C ATOM 37 C LIG 1 -8.850 -1.603 -1.550 0.00 0.00 +0.045 C ATOM 38 C LIG 1 -8.473 -0.387 -0.710 0.00 0.00 +0.020 C BRANCH 36 39 ATOM 39 O LIG 1 -10.858 -1.863 -2.870 0.00 0.00 -0.486 OA BRANCH 39 40 ATOM 40 C LIG 1 -10.931 -2.986 -3.662 0.00 0.00 +0.157 A ATOM 41 C LIG 1 -11.469 -2.893 -4.939 0.00 0.00 +0.183 A ATOM 42 F LIG 1 -11.890 -1.706 -5.390 0.00 0.00 -0.200 F ATOM 43 C LIG 1 -11.577 -4.033 -5.725 0.00 0.00 +0.080 A ATOM 44 CL LIG 1 -12.239 -3.947 -7.314 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -11.149 -5.268 -5.225 0.00 0.00 +0.023 A ATOM 46 C LIG 1 -10.619 -5.370 -3.939 0.00 0.00 +0.005 A ATOM 47 C LIG 1 -10.513 -4.220 -3.148 0.00 0.00 +0.049 A ENDBRANCH 39 40 ENDBRANCH 36 39 BRANCH 33 48 ATOM 48 C LIG 1 -8.095 2.121 -0.636 0.00 0.00 +0.071 C BRANCH 48 49 ATOM 49 C LIG 1 -9.361 2.945 -0.775 0.00 0.00 +0.044 A ATOM 50 N LIG 1 -9.155 4.260 -1.068 0.00 0.00 -0.237 NA ATOM 51 C LIG 1 -10.210 5.101 -1.108 0.00 0.00 +0.125 A ATOM 52 C LIG 1 -11.512 4.642 -0.930 0.00 0.00 +0.044 A ATOM 53 C LIG 1 -11.721 3.304 -0.647 0.00 0.00 +0.005 A ATOM 54 C LIG 1 -10.630 2.448 -0.534 0.00 0.00 +0.023 A BRANCH 51 55 ATOM 55 N LIG 1 -9.959 6.466 -1.277 0.00 0.00 -0.279 N ATOM 56 H LIG 1 -10.458 6.855 -2.061 0.00 0.00 +0.155 HD BRANCH 55 57 ATOM 57 C LIG 1 -9.838 7.319 -0.226 0.00 0.00 +0.163 A ATOM 58 S LIG 1 -9.585 6.842 1.418 0.00 0.00 -0.061 S ATOM 59 C LIG 1 -9.594 8.472 1.909 0.00 0.00 +0.068 A ATOM 60 C LIG 1 -9.790 9.284 0.809 0.00 0.00 +0.120 A ATOM 61 N LIG 1 -9.925 8.624 -0.396 0.00 0.00 -0.233 NA ENDBRANCH 55 57 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 33 48 ENDBRANCH 31 33 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 62 ATOM 62 C LIG 1 -4.658 -3.269 3.930 0.00 0.00 +0.067 C BRANCH 62 63 ATOM 63 C LIG 1 -4.518 -4.780 4.007 0.00 0.00 -0.045 A ATOM 64 C LIG 1 -5.569 -5.581 3.516 0.00 0.00 +0.004 A ATOM 65 C LIG 1 -5.476 -6.962 3.541 0.00 0.00 +0.012 A ATOM 66 C LIG 1 -4.353 -7.584 4.098 0.00 0.00 +0.022 A ATOM 67 C LIG 1 -3.325 -6.804 4.639 0.00 0.00 +0.012 A ATOM 68 C LIG 1 -3.424 -5.417 4.614 0.00 0.00 +0.004 A BRANCH 66 69 ATOM 69 C LIG 1 -4.262 -9.062 4.024 0.00 0.00 +0.193 C ATOM 70 O LIG 1 -4.637 -9.606 2.990 0.00 0.00 -0.287 OA BRANCH 69 71 ATOM 71 C LIG 1 -3.765 -9.898 5.141 0.00 0.00 +0.022 A ATOM 72 C LIG 1 -3.269 -11.175 4.835 0.00 0.00 +0.012 A ATOM 73 C LIG 1 -2.814 -12.020 5.849 0.00 0.00 +0.001 A ATOM 74 C LIG 1 -2.869 -11.608 7.171 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -3.362 -10.342 7.491 0.00 0.00 +0.001 A ATOM 76 C LIG 1 -3.826 -9.488 6.476 0.00 0.00 +0.012 A ENDBRANCH 69 71 ENDBRANCH 66 69 ENDBRANCH 62 63 ENDBRANCH 21 62 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 77 ATOM 77 C LIG 1 -2.049 1.363 6.226 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -2.198 2.450 5.191 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -3.446 2.729 4.625 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -3.616 3.813 3.757 0.00 0.00 +0.012 A ATOM 81 C LIG 1 -2.534 4.636 3.431 0.00 0.00 +0.022 A ATOM 82 C LIG 1 -1.284 4.372 4.005 0.00 0.00 +0.012 A ATOM 83 C LIG 1 -1.118 3.290 4.880 0.00 0.00 +0.004 A BRANCH 81 84 ATOM 84 C LIG 1 -2.662 5.825 2.522 0.00 0.00 +0.193 C ATOM 85 O LIG 1 -1.768 6.668 2.487 0.00 0.00 -0.287 OA BRANCH 84 86 ATOM 86 C LIG 1 -3.828 6.029 1.634 0.00 0.00 +0.022 A ATOM 87 C LIG 1 -4.311 5.010 0.808 0.00 0.00 +0.012 A ATOM 88 C LIG 1 -5.376 5.275 -0.059 0.00 0.00 +0.001 A ATOM 89 C LIG 1 -5.957 6.539 -0.099 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -5.472 7.560 0.719 0.00 0.00 +0.001 A ATOM 91 C LIG 1 -4.407 7.299 1.585 0.00 0.00 +0.012 A ENDBRANCH 84 86 ENDBRANCH 81 84 ENDBRANCH 77 78 ENDBRANCH 16 77 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 92 ATOM 92 C LIG 1 2.648 -0.317 3.408 0.00 0.00 +0.033 C BRANCH 92 93 ATOM 93 C LIG 1 2.566 1.205 3.522 0.00 0.00 +0.023 C BRANCH 93 94 ATOM 94 C LIG 1 3.456 1.782 4.605 0.00 0.00 +0.115 C BRANCH 94 95 ATOM 95 N LIG 1 3.003 3.106 4.971 0.00 0.00 -0.356 N ATOM 96 H LIG 1 2.643 3.142 5.923 0.00 0.00 +0.162 HD BRANCH 95 97 ATOM 97 C LIG 1 3.586 4.278 4.657 0.00 0.00 +0.188 C ATOM 98 N LIG 1 3.645 5.209 5.537 0.00 0.00 -0.269 NA ATOM 99 H LIG 1 4.069 6.040 5.133 0.00 0.00 +0.190 HD BRANCH 97 100 ATOM 100 N LIG 1 4.043 4.448 3.400 0.00 0.00 -0.370 N ATOM 101 H LIG 1 4.587 5.280 3.233 0.00 0.00 +0.159 HD ATOM 102 H LIG 1 4.455 3.645 2.947 0.00 0.00 +0.159 HD ENDBRANCH 97 100 ENDBRANCH 95 97 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 11 92 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 103 ATOM 103 C LIG 1 5.098 -4.960 4.604 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 5.461 -6.421 4.918 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 5.902 -7.304 3.736 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 7.071 -6.740 3.085 0.00 0.00 -0.356 N ATOM 107 H LIG 1 6.820 -6.144 2.292 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 8.166 -7.493 2.840 0.00 0.00 +0.188 C ATOM 109 N LIG 1 8.392 -8.663 3.325 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 9.266 -9.027 2.937 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 9.013 -6.884 1.991 0.00 0.00 -0.370 N ATOM 112 H LIG 1 8.995 -5.873 2.086 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 9.953 -7.223 1.997 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 6 103 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 116 ATOM 114 N LIG 1 5.309 -3.540 -0.448 0.00 0.00 -0.302 N ATOM 115 H LIG 1 4.537 -3.304 -1.068 0.00 0.00 +0.150 HD ATOM 116 C LIG 1 5.200 -4.672 0.345 0.00 0.00 +0.234 C ATOM 117 O LIG 1 6.151 -5.129 0.980 0.00 0.00 -0.274 OA BRANCH 114 118 ATOM 118 C LIG 1 6.596 -2.895 -0.659 0.00 0.00 +0.159 C BRANCH 118 121 ATOM 119 N LIG 1 6.791 -1.802 -2.894 0.00 0.00 -0.302 N ATOM 120 H LIG 1 6.197 -1.053 -2.560 0.00 0.00 +0.150 HD ATOM 121 C LIG 1 7.038 -2.925 -2.136 0.00 0.00 +0.234 C ATOM 122 O LIG 1 7.560 -3.933 -2.625 0.00 0.00 -0.274 OA BRANCH 119 123 ATOM 123 C LIG 1 7.424 -1.609 -4.191 0.00 0.00 +0.159 C BRANCH 123 126 ATOM 124 N LIG 1 5.196 -1.389 -5.354 0.00 0.00 -0.302 N ATOM 125 H LIG 1 4.646 -0.794 -5.982 0.00 0.00 +0.150 HD ATOM 126 C LIG 1 6.451 -0.903 -5.157 0.00 0.00 +0.234 C ATOM 127 O LIG 1 6.800 0.094 -5.806 0.00 0.00 -0.274 OA BRANCH 124 128 ATOM 128 C LIG 1 4.592 -2.680 -5.022 0.00 0.00 +0.159 C BRANCH 128 131 ATOM 129 N LIG 1 2.546 -3.088 -3.709 0.00 0.00 -0.302 N ATOM 130 H LIG 1 2.978 -3.958 -3.431 0.00 0.00 +0.150 HD ATOM 131 C LIG 1 3.093 -2.409 -4.779 0.00 0.00 +0.234 C ATOM 132 O LIG 1 2.429 -1.638 -5.473 0.00 0.00 -0.274 OA BRANCH 129 133 ATOM 133 C LIG 1 1.107 -3.006 -3.449 0.00 0.00 +0.159 C BRANCH 133 134 ATOM 134 C LIG 1 0.705 -4.204 -2.581 0.00 0.00 +0.231 C ATOM 135 O LIG 1 1.515 -4.816 -1.901 0.00 0.00 -0.274 OA ATOM 136 N LIG 1 -0.623 -4.519 -2.558 0.00 0.00 -0.328 N ATOM 137 H LIG 1 -1.217 -4.295 -3.359 0.00 0.00 +0.145 HD ATOM 138 H LIG 1 -0.873 -5.358 -2.044 0.00 0.00 +0.145 HD ENDBRANCH 133 134 BRANCH 133 139 ATOM 139 C LIG 1 0.698 -1.666 -2.812 0.00 0.00 +0.032 C BRANCH 139 140 ATOM 140 C LIG 1 1.546 -1.204 -1.619 0.00 0.00 +0.004 C BRANCH 140 141 ATOM 141 C LIG 1 1.157 -1.758 -0.241 0.00 0.00 +0.019 C BRANCH 141 142 ATOM 142 C LIG 1 -0.279 -1.496 0.203 0.00 0.00 +0.104 C BRANCH 142 144 ATOM 143 C LIG 1 -0.869 0.737 1.141 0.00 0.00 +0.213 C ATOM 144 N LIG 1 -0.645 -0.091 0.075 0.00 0.00 -0.315 N ATOM 145 H LIG 1 -0.777 0.269 -0.865 0.00 0.00 +0.149 HD ATOM 146 O LIG 1 -0.903 0.354 2.309 0.00 0.00 -0.276 OA BRANCH 143 147 ATOM 147 C LIG 1 -1.119 2.191 0.756 0.00 0.00 +0.096 C BRANCH 147 148 ATOM 148 C LIG 1 0.169 3.013 0.658 0.00 0.00 +0.010 C BRANCH 148 149 ATOM 149 C LIG 1 0.921 2.797 -0.670 0.00 0.00 +0.018 C BRANCH 149 156 ATOM 150 N LIG 1 -1.070 3.598 -2.990 0.00 0.00 -0.303 N ATOM 151 C LIG 1 0.018 3.136 -3.748 0.00 0.00 +0.038 A ATOM 152 C LIG 1 1.236 3.377 -3.061 0.00 0.00 -0.013 A ATOM 153 C LIG 1 2.463 3.056 -3.630 0.00 0.00 +0.036 A ATOM 154 C LIG 1 2.457 2.520 -4.922 0.00 0.00 +0.117 A ATOM 155 C LIG 1 1.259 2.259 -5.612 0.00 0.00 +0.031 A ATOM 156 C LIG 1 0.897 3.983 -1.692 0.00 0.00 +0.033 C ATOM 157 C LIG 1 1.952 5.006 -1.271 0.00 0.00 +0.022 C ATOM 158 C LIG 1 0.034 2.558 -5.009 0.00 0.00 +0.025 A ATOM 159 C LIG 1 -0.554 4.461 -1.977 0.00 0.00 +0.021 C ATOM 160 C LIG 1 -1.196 5.617 -1.677 0.00 0.00 +0.020 C BRANCH 154 161 ATOM 161 S LIG 1 3.979 2.205 -5.762 0.00 0.00 +0.110 S ATOM 162 O LIG 1 3.907 0.875 -6.338 0.00 0.00 -0.142 OA ATOM 163 O LIG 1 4.304 3.378 -6.549 0.00 0.00 -0.142 OA BRANCH 161 164 ATOM 164 O LIG 1 5.096 2.154 -4.594 0.00 0.00 -0.250 OA ATOM 165 H LIG 1 5.858 2.670 -4.944 0.00 0.00 +0.245 HD ENDBRANCH 161 164 ENDBRANCH 154 161 BRANCH 150 167 ATOM 166 C LIG 1 -3.362 2.965 -2.487 0.00 0.00 +0.024 C ATOM 167 C LIG 1 -2.427 3.548 -3.534 0.00 0.00 +0.107 C ENDBRANCH 150 167 BRANCH 160 168 ATOM 168 C LIG 1 -0.654 6.862 -1.168 0.00 0.00 +0.003 C ATOM 169 C LIG 1 -1.287 8.011 -1.430 0.00 0.00 +0.022 C BRANCH 169 170 ATOM 170 C LIG 1 -0.504 9.267 -1.397 0.00 0.00 +0.029 C ATOM 171 C LIG 1 -0.721 10.373 -0.335 0.00 0.00 +0.032 C ATOM 172 C LIG 1 -2.119 10.976 -0.461 0.00 0.00 +0.022 C ATOM 173 C LIG 1 -0.458 9.844 1.075 0.00 0.00 +0.022 C ATOM 174 C LIG 1 0.332 11.381 -0.749 0.00 0.00 -0.011 A ATOM 175 C LIG 1 0.947 10.928 -1.910 0.00 0.00 +0.046 A ATOM 176 C LIG 1 1.907 11.678 -2.572 0.00 0.00 +0.028 A ATOM 177 C LIG 1 2.314 12.872 -1.990 0.00 0.00 +0.031 A ATOM 178 C LIG 1 1.725 13.329 -0.792 0.00 0.00 +0.117 A ATOM 179 C LIG 1 0.706 12.597 -0.165 0.00 0.00 +0.036 A ATOM 180 N LIG 1 0.395 9.620 -2.269 0.00 0.00 -0.343 N BRANCH 178 181 ATOM 181 S LIG 1 2.279 14.874 -0.126 0.00 0.00 +0.110 S ATOM 182 O LIG 1 2.539 15.744 -1.248 0.00 0.00 -0.142 OA ATOM 183 O LIG 1 3.271 14.572 0.877 0.00 0.00 -0.142 OA BRANCH 181 184 ATOM 184 O LIG 1 1.001 15.515 0.604 0.00 0.00 -0.250 OA ATOM 185 H LIG 1 0.882 16.422 0.238 0.00 0.00 +0.245 HD ENDBRANCH 181 184 ENDBRANCH 178 181 BRANCH 180 186 ATOM 186 C LIG 1 0.811 8.922 -3.518 0.00 0.00 +0.119 C ATOM 187 C LIG 1 2.237 8.421 -3.422 0.00 0.00 +0.027 C ENDBRANCH 180 186 ENDBRANCH 169 170 ENDBRANCH 160 168 ENDBRANCH 149 156 ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 143 147 ENDBRANCH 142 144 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 133 139 ENDBRANCH 129 133 ENDBRANCH 128 131 BRANCH 128 188 ATOM 188 C LIG 1 4.812 -3.679 -6.172 0.00 0.00 +0.033 C BRANCH 188 189 ATOM 189 C LIG 1 4.338 -5.113 -5.877 0.00 0.00 +0.023 C BRANCH 189 190 ATOM 190 C LIG 1 2.901 -5.376 -6.311 0.00 0.00 +0.115 C BRANCH 190 191 ATOM 191 N LIG 1 2.506 -6.714 -5.874 0.00 0.00 -0.356 N ATOM 192 H LIG 1 3.070 -7.434 -6.305 0.00 0.00 +0.162 HD BRANCH 191 193 ATOM 193 C LIG 1 1.206 -7.073 -5.862 0.00 0.00 +0.188 C ATOM 194 N LIG 1 0.210 -6.257 -5.888 0.00 0.00 -0.269 NA ATOM 195 H LIG 1 -0.641 -6.815 -5.932 0.00 0.00 +0.190 HD BRANCH 193 196 ATOM 196 N LIG 1 1.068 -8.409 -5.831 0.00 0.00 -0.370 N ATOM 197 H LIG 1 0.165 -8.779 -5.577 0.00 0.00 +0.159 HD ATOM 198 H LIG 1 1.813 -8.913 -5.323 0.00 0.00 +0.159 HD ENDBRANCH 193 196 ENDBRANCH 191 193 ENDBRANCH 190 191 ENDBRANCH 189 190 ENDBRANCH 188 189 ENDBRANCH 128 188 ENDBRANCH 124 128 ENDBRANCH 123 126 BRANCH 123 199 ATOM 199 C LIG 1 8.685 -0.740 -4.034 0.00 0.00 +0.033 C BRANCH 199 200 ATOM 200 C LIG 1 9.691 -1.230 -2.996 0.00 0.00 +0.023 C BRANCH 200 201 ATOM 201 C LIG 1 10.870 -0.258 -2.881 0.00 0.00 +0.115 C BRANCH 201 202 ATOM 202 N LIG 1 11.835 -0.734 -1.900 0.00 0.00 -0.356 N ATOM 203 H LIG 1 12.769 -0.540 -2.258 0.00 0.00 +0.162 HD BRANCH 202 204 ATOM 204 C LIG 1 11.835 -0.246 -0.637 0.00 0.00 +0.188 C ATOM 205 N LIG 1 12.806 0.471 -0.213 0.00 0.00 -0.269 NA ATOM 206 H LIG 1 12.644 0.754 0.757 0.00 0.00 +0.190 HD BRANCH 204 207 ATOM 207 N LIG 1 10.773 -0.620 0.099 0.00 0.00 -0.370 N ATOM 208 H LIG 1 10.467 -1.549 -0.170 0.00 0.00 +0.159 HD ATOM 209 H LIG 1 10.957 -0.591 1.097 0.00 0.00 +0.159 HD ENDBRANCH 204 207 ENDBRANCH 202 204 ENDBRANCH 201 202 ENDBRANCH 200 201 ENDBRANCH 199 200 ENDBRANCH 123 199 ENDBRANCH 119 123 ENDBRANCH 118 121 BRANCH 118 210 ATOM 210 C LIG 1 6.715 -1.553 0.079 0.00 0.00 +0.033 C BRANCH 210 211 ATOM 211 C LIG 1 5.490 -0.632 0.030 0.00 0.00 +0.023 C BRANCH 211 212 ATOM 212 C LIG 1 5.674 0.642 0.853 0.00 0.00 +0.115 C BRANCH 212 213 ATOM 213 N LIG 1 6.827 1.413 0.398 0.00 0.00 -0.356 N ATOM 214 H LIG 1 7.700 0.930 0.550 0.00 0.00 +0.162 HD BRANCH 213 215 ATOM 215 C LIG 1 6.941 2.726 0.716 0.00 0.00 +0.188 C ATOM 216 N LIG 1 5.956 3.496 1.022 0.00 0.00 -0.269 NA ATOM 217 H LIG 1 6.335 4.427 1.214 0.00 0.00 +0.190 HD BRANCH 215 218 ATOM 218 N LIG 1 8.213 3.165 0.644 0.00 0.00 -0.370 N ATOM 219 H LIG 1 8.803 2.707 -0.042 0.00 0.00 +0.159 HD ATOM 220 H LIG 1 8.342 4.165 0.610 0.00 0.00 +0.159 HD ENDBRANCH 215 218 ENDBRANCH 213 215 ENDBRANCH 212 213 ENDBRANCH 211 212 ENDBRANCH 210 211 ENDBRANCH 118 210 ENDBRANCH 114 118 ENDBRANCH 1 116 BRANCH 1 221 ATOM 221 C LIG 1 3.638 -6.673 0.301 0.00 0.00 +0.033 C BRANCH 221 222 ATOM 222 C LIG 1 3.860 -7.059 -1.164 0.00 0.00 +0.023 C BRANCH 222 223 ATOM 223 C LIG 1 3.683 -8.566 -1.384 0.00 0.00 +0.115 C BRANCH 223 224 ATOM 224 N LIG 1 3.503 -8.816 -2.795 0.00 0.00 -0.356 N ATOM 225 H LIG 1 3.603 -8.021 -3.426 0.00 0.00 +0.162 HD BRANCH 224 226 ATOM 226 C LIG 1 3.254 -9.963 -3.429 0.00 0.00 +0.188 C ATOM 227 N LIG 1 3.071 -9.980 -4.705 0.00 0.00 -0.269 NA ATOM 228 H LIG 1 2.940 -10.971 -4.951 0.00 0.00 +0.190 HD BRANCH 226 229 ATOM 229 N LIG 1 3.157 -11.093 -2.710 0.00 0.00 -0.370 N ATOM 230 H LIG 1 3.810 -11.099 -1.929 0.00 0.00 +0.159 HD ATOM 231 H LIG 1 2.254 -11.140 -2.246 0.00 0.00 +0.159 HD ENDBRANCH 226 229 ENDBRANCH 224 226 ENDBRANCH 223 224 ENDBRANCH 222 223 ENDBRANCH 221 222 ENDBRANCH 1 221 TORSDOF 90