REMARK Name = BDB060467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.732 3.630 -3.355 0.00 0.00 +0.169 C ATOM 2 N LIG 1 3.580 3.854 -4.545 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.320 4.677 -5.084 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 4.476 3.095 -5.243 0.00 0.00 +0.234 C ATOM 5 O LIG 1 4.921 3.610 -6.275 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 5.028 1.743 -4.708 0.00 0.00 +0.159 C ATOM 7 N LIG 1 3.939 0.848 -4.294 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.275 0.622 -5.038 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.750 0.079 -3.182 0.00 0.00 +0.234 C ATOM 10 O LIG 1 2.872 -0.791 -3.256 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 4.657 0.199 -1.915 0.00 0.00 +0.159 C ATOM 12 N LIG 1 5.085 1.563 -1.631 0.00 0.00 -0.302 N ATOM 13 H LIG 1 4.704 2.283 -2.225 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 6.328 1.913 -1.177 0.00 0.00 +0.234 C ATOM 15 O LIG 1 6.868 2.898 -1.679 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 6.888 1.180 0.055 0.00 0.00 +0.159 C ATOM 17 N LIG 1 8.328 1.088 -0.023 0.00 0.00 -0.302 N ATOM 18 H LIG 1 8.818 1.893 -0.402 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 9.175 0.114 0.415 0.00 0.00 +0.234 C ATOM 20 O LIG 1 10.380 0.314 0.210 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 8.680 -1.258 0.957 0.00 0.00 +0.159 C ATOM 22 N LIG 1 7.595 -1.183 1.939 0.00 0.00 -0.302 N ATOM 23 H LIG 1 6.751 -1.734 1.778 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 7.832 -0.783 3.236 0.00 0.00 +0.234 C ATOM 25 O LIG 1 8.912 -0.314 3.598 0.00 0.00 -0.274 OA ATOM 26 C LIG 1 6.694 -1.052 4.239 0.00 0.00 +0.159 C ATOM 27 N LIG 1 5.396 -1.025 3.527 0.00 0.00 -0.302 N ATOM 28 H LIG 1 5.198 -1.956 3.151 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.240 -0.538 4.090 0.00 0.00 +0.234 C ATOM 30 O LIG 1 3.313 -1.327 4.272 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 4.117 0.998 4.238 0.00 0.00 +0.163 C ATOM 32 N LIG 1 2.716 1.443 4.119 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.347 2.047 4.850 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 2.002 1.291 2.939 0.00 0.00 +0.235 C ATOM 35 O LIG 1 2.441 0.623 1.998 0.00 0.00 -0.274 OA ATOM 36 C LIG 1 0.701 2.138 2.799 0.00 0.00 +0.169 C ATOM 37 C LIG 1 -0.080 2.385 4.096 0.00 0.00 +0.101 C ATOM 38 S LIG 1 0.704 3.742 5.066 0.00 0.00 -0.149 S ATOM 39 C LIG 1 -0.658 4.152 6.203 0.00 0.00 +0.164 C ATOM 40 C LIG 1 -1.881 4.703 5.490 0.00 0.00 +0.223 C ATOM 41 O LIG 1 -2.896 4.015 5.346 0.00 0.00 -0.275 OA ATOM 42 N LIG 1 -1.884 5.979 5.012 0.00 0.00 -0.315 N ATOM 43 H LIG 1 -2.783 6.265 4.624 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -0.761 6.876 4.803 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -0.401 6.936 3.312 0.00 0.00 +0.020 C ATOM 46 C LIG 1 1.043 7.403 3.088 0.00 0.00 +0.020 C ATOM 47 C LIG 1 1.327 7.871 1.658 0.00 0.00 +0.104 C ATOM 48 N LIG 1 0.675 7.080 0.636 0.00 0.00 -0.315 N ATOM 49 H LIG 1 -0.246 7.388 0.333 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 1.085 5.933 0.024 0.00 0.00 +0.223 C ATOM 51 O LIG 1 0.319 5.419 -0.794 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 2.450 5.355 0.380 0.00 0.00 +0.164 C ATOM 53 S LIG 1 2.786 3.819 -0.560 0.00 0.00 -0.149 S ATOM 54 C LIG 1 3.157 4.552 -2.202 0.00 0.00 +0.101 C ENDROOT BRANCH 1 57 ATOM 55 N LIG 1 0.288 3.258 -3.211 0.00 0.00 -0.302 N ATOM 56 H LIG 1 0.520 2.509 -2.576 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 1.300 3.994 -3.793 0.00 0.00 +0.235 C ATOM 58 O LIG 1 1.096 4.904 -4.597 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C LIG 1 -1.049 3.252 -3.807 0.00 0.00 +0.159 C BRANCH 59 62 ATOM 60 N LIG 1 -1.979 4.559 -1.925 0.00 0.00 -0.302 N ATOM 61 H LIG 1 -1.015 4.802 -1.699 0.00 0.00 +0.150 HD ATOM 62 C LIG 1 -2.170 3.490 -2.767 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -3.214 2.848 -2.790 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C LIG 1 -3.016 5.060 -1.003 0.00 0.00 +0.162 C BRANCH 64 65 ATOM 65 C LIG 1 -3.215 4.105 0.230 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -4.290 4.401 1.051 0.00 0.00 -0.303 N ATOM 67 H LIG 1 -5.097 4.791 0.581 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 -2.368 3.262 0.545 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -4.661 3.546 2.183 0.00 0.00 +0.156 C ATOM 70 C LIG 1 -5.224 4.418 3.302 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 C LIG 1 -5.767 2.577 1.733 0.00 0.00 +0.233 C ATOM 72 N LIG 1 -5.847 1.393 2.437 0.00 0.00 -0.305 N ATOM 73 H LIG 1 -5.173 1.189 3.163 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 -6.563 2.888 0.849 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -6.748 0.329 2.015 0.00 0.00 +0.200 C BRANCH 75 76 ATOM 76 C LIG 1 -7.488 -0.360 3.165 0.00 0.00 +0.231 C ATOM 77 N LIG 1 -6.680 -1.011 4.077 0.00 0.00 -0.305 N ATOM 78 H LIG 1 -5.703 -1.181 3.866 0.00 0.00 +0.149 HD ATOM 79 O LIG 1 -8.715 -0.405 3.230 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C LIG 1 -7.272 -1.905 5.061 0.00 0.00 +0.200 C BRANCH 80 81 ATOM 81 C LIG 1 -6.207 -2.763 5.754 0.00 0.00 +0.231 C ATOM 82 N LIG 1 -6.456 -4.118 5.718 0.00 0.00 -0.305 N ATOM 83 H LIG 1 -7.302 -4.465 5.279 0.00 0.00 +0.149 HD ATOM 84 O LIG 1 -5.210 -2.282 6.285 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 -5.602 -5.088 6.397 0.00 0.00 +0.200 C BRANCH 85 86 ATOM 86 C LIG 1 -4.672 -5.905 5.484 0.00 0.00 +0.231 C ATOM 87 N LIG 1 -4.476 -5.393 4.223 0.00 0.00 -0.305 N ATOM 88 H LIG 1 -4.749 -4.419 4.084 0.00 0.00 +0.149 HD ATOM 89 O LIG 1 -4.093 -6.908 5.902 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 C LIG 1 -3.454 -5.925 3.348 0.00 0.00 +0.200 C BRANCH 90 91 ATOM 91 C LIG 1 -4.016 -6.696 2.151 0.00 0.00 +0.231 C ATOM 92 N LIG 1 -3.907 -6.040 0.935 0.00 0.00 -0.303 N ATOM 93 H LIG 1 -3.587 -5.077 0.912 0.00 0.00 +0.149 HD ATOM 94 O LIG 1 -4.521 -7.816 2.225 0.00 0.00 -0.274 OA BRANCH 92 95 ATOM 95 C LIG 1 -4.268 -6.686 -0.328 0.00 0.00 +0.159 C BRANCH 95 96 ATOM 96 C LIG 1 -3.113 -7.668 -0.642 0.00 0.00 +0.231 C ATOM 97 O LIG 1 -2.090 -7.373 -1.256 0.00 0.00 -0.274 OA ATOM 98 N LIG 1 -3.245 -8.904 -0.051 0.00 0.00 -0.328 N ATOM 99 H LIG 1 -3.876 -8.962 0.752 0.00 0.00 +0.145 HD ATOM 100 H LIG 1 -2.380 -9.428 0.044 0.00 0.00 +0.145 HD ENDBRANCH 95 96 BRANCH 95 101 ATOM 101 C LIG 1 -4.424 -5.652 -1.453 0.00 0.00 +0.032 C BRANCH 101 102 ATOM 102 C LIG 1 -5.161 -6.246 -2.661 0.00 0.00 +0.004 C BRANCH 102 103 ATOM 103 C LIG 1 -4.909 -5.446 -3.941 0.00 0.00 +0.019 C BRANCH 103 104 ATOM 104 C LIG 1 -5.854 -5.859 -5.079 0.00 0.00 +0.104 C BRANCH 104 105 ATOM 105 N LIG 1 -6.965 -4.929 -5.182 0.00 0.00 -0.311 N ATOM 106 H LIG 1 -7.217 -4.415 -4.343 0.00 0.00 +0.149 HD ATOM 107 C LIG 1 -7.389 -4.445 -6.406 0.00 0.00 +0.244 C ATOM 108 O LIG 1 -7.092 -4.941 -7.486 0.00 0.00 -0.270 OA BRANCH 107 109 ATOM 109 C LIG 1 -8.098 -3.139 -6.343 0.00 0.00 +0.037 A ATOM 110 C LIG 1 -7.724 -2.157 -7.269 0.00 0.00 +0.028 A ATOM 111 C LIG 1 -8.074 -0.853 -6.980 0.00 0.00 +0.067 A ATOM 112 C LIG 1 -7.619 0.375 -7.624 0.00 0.00 +0.341 C ATOM 113 O LIG 1 -7.973 1.414 -6.812 0.00 0.00 -0.440 OA ATOM 114 C LIG 1 -8.540 0.943 -5.560 0.00 0.00 +0.196 C ATOM 115 C LIG 1 -9.791 1.717 -5.224 0.00 0.00 +0.047 A ATOM 116 C LIG 1 -10.057 2.004 -3.874 0.00 0.00 +0.140 A ATOM 117 C LIG 1 -11.237 2.651 -3.501 0.00 0.00 +0.092 A ATOM 118 C LIG 1 -12.153 3.019 -4.478 0.00 0.00 +0.120 A ATOM 119 C LIG 1 -11.895 2.774 -5.822 0.00 0.00 +0.046 A ATOM 120 O LIG 1 -9.207 1.666 -2.845 0.00 0.00 -0.455 OA ATOM 121 C LIG 1 -7.912 1.331 -3.156 0.00 0.00 +0.140 A ATOM 122 C LIG 1 -7.012 1.242 -2.090 0.00 0.00 +0.092 A ATOM 123 C LIG 1 -5.686 0.919 -2.336 0.00 0.00 +0.120 A ATOM 124 C LIG 1 -5.236 0.681 -3.627 0.00 0.00 +0.046 A ATOM 125 C LIG 1 -6.129 0.767 -4.689 0.00 0.00 +0.015 A ATOM 126 C LIG 1 -10.721 2.123 -6.197 0.00 0.00 +0.015 A ATOM 127 C LIG 1 -7.486 1.065 -4.463 0.00 0.00 +0.047 A ATOM 128 O LIG 1 -6.994 0.467 -8.667 0.00 0.00 -0.245 OA ATOM 129 C LIG 1 -8.766 -0.517 -5.832 0.00 0.00 +0.019 A ATOM 130 C LIG 1 -9.287 -1.498 -4.994 0.00 0.00 +0.010 A ATOM 131 C LIG 1 -8.951 -2.827 -5.260 0.00 0.00 +0.013 A BRANCH 123 132 ATOM 132 O LIG 1 -4.808 0.894 -1.294 0.00 0.00 -0.507 OA ATOM 133 H LIG 1 -3.907 0.961 -1.682 0.00 0.00 +0.292 HD ENDBRANCH 123 132 BRANCH 118 134 ATOM 134 O LIG 1 -13.318 3.653 -4.160 0.00 0.00 -0.507 OA ATOM 135 H LIG 1 -13.384 3.705 -3.188 0.00 0.00 +0.292 HD ENDBRANCH 118 134 ENDBRANCH 107 109 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 95 101 ENDBRANCH 92 95 ENDBRANCH 90 91 ENDBRANCH 87 90 ENDBRANCH 85 86 ENDBRANCH 82 85 ENDBRANCH 80 81 ENDBRANCH 77 80 ENDBRANCH 75 76 ENDBRANCH 72 75 ENDBRANCH 69 71 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 136 ATOM 136 C LIG 1 -4.258 5.607 -1.778 0.00 0.00 +0.015 C ATOM 137 C LIG 1 -5.454 4.653 -1.866 0.00 0.00 +0.010 C BRANCH 136 139 ATOM 138 C LIG 1 -3.804 8.133 -1.557 0.00 0.00 +0.004 C ATOM 139 C LIG 1 -4.749 6.979 -1.248 0.00 0.00 +0.002 C ENDBRANCH 136 139 ENDBRANCH 64 136 ENDBRANCH 60 64 ENDBRANCH 59 62 BRANCH 59 140 ATOM 140 C LIG 1 -1.320 1.944 -4.578 0.00 0.00 +0.032 C BRANCH 140 141 ATOM 141 C LIG 1 -0.205 1.526 -5.540 0.00 0.00 +0.003 C BRANCH 141 142 ATOM 142 C LIG 1 -0.674 0.386 -6.451 0.00 0.00 +0.015 C BRANCH 142 143 ATOM 143 C LIG 1 0.456 -0.305 -7.212 0.00 0.00 +0.077 C BRANCH 143 144 ATOM 144 N LIG 1 1.335 0.628 -7.899 0.00 0.00 -0.330 NA ATOM 145 H LIG 1 1.866 0.134 -8.622 0.00 0.00 +0.118 HD ATOM 146 H LIG 1 0.775 1.317 -8.414 0.00 0.00 +0.118 HD ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 59 140 ENDBRANCH 55 59 ENDBRANCH 1 57 BRANCH 36 147 ATOM 147 N LIG 1 -0.132 1.564 1.738 0.00 0.00 -0.302 N ATOM 148 H LIG 1 -0.333 2.145 0.926 0.00 0.00 +0.150 HD ATOM 149 C LIG 1 -0.856 0.408 1.882 0.00 0.00 +0.234 C ATOM 150 O LIG 1 -0.841 -0.262 2.918 0.00 0.00 -0.274 OA BRANCH 149 151 ATOM 151 C LIG 1 -1.653 -0.024 0.634 0.00 0.00 +0.159 C BRANCH 151 152 ATOM 152 N LIG 1 -0.833 -0.828 -0.264 0.00 0.00 -0.302 N ATOM 153 H LIG 1 -0.285 -1.586 0.130 0.00 0.00 +0.150 HD ATOM 154 C LIG 1 -1.286 -1.039 -1.552 0.00 0.00 +0.234 C ATOM 155 O LIG 1 -2.217 -0.371 -2.010 0.00 0.00 -0.274 OA BRANCH 154 156 ATOM 156 C LIG 1 -0.459 -2.017 -2.420 0.00 0.00 +0.160 C BRANCH 156 157 ATOM 157 N LIG 1 0.340 -3.043 -1.730 0.00 0.00 -0.302 N ATOM 158 H LIG 1 1.159 -3.325 -2.248 0.00 0.00 +0.150 HD ATOM 159 C LIG 1 -0.252 -4.031 -0.972 0.00 0.00 +0.234 C ATOM 160 O LIG 1 -1.309 -3.835 -0.378 0.00 0.00 -0.274 OA BRANCH 159 161 ATOM 161 C LIG 1 0.548 -5.349 -0.803 0.00 0.00 +0.156 C ATOM 162 C LIG 1 1.657 -5.239 0.225 0.00 0.00 +0.038 C BRANCH 161 163 ATOM 163 N LIG 1 0.908 -5.963 -2.092 0.00 0.00 -0.303 N ATOM 164 H LIG 1 0.182 -6.574 -2.460 0.00 0.00 +0.149 HD ATOM 165 C LIG 1 1.972 -5.911 -2.933 0.00 0.00 +0.227 C ATOM 166 O LIG 1 1.930 -6.591 -3.963 0.00 0.00 -0.274 OA BRANCH 165 167 ATOM 167 C LIG 1 3.203 -5.070 -2.627 0.00 0.00 +0.174 C BRANCH 167 168 ATOM 168 N LIG 1 4.302 -5.898 -2.116 0.00 0.00 -0.322 NA ATOM 169 H LIG 1 3.948 -6.515 -1.389 0.00 0.00 +0.119 HD ATOM 170 H LIG 1 4.590 -6.539 -2.867 0.00 0.00 +0.119 HD ENDBRANCH 167 168 ENDBRANCH 165 167 ENDBRANCH 161 163 ENDBRANCH 159 161 ENDBRANCH 156 157 BRANCH 156 171 ATOM 171 C LIG 1 -1.344 -2.624 -3.531 0.00 0.00 +0.042 C BRANCH 171 172 ATOM 172 C LIG 1 -0.509 -3.289 -4.623 0.00 0.00 +0.071 C BRANCH 172 173 ATOM 173 S LIG 1 -1.580 -3.924 -5.941 0.00 0.00 -0.164 S ATOM 174 C LIG 1 -0.344 -4.908 -6.829 0.00 0.00 +0.084 C ENDBRANCH 172 173 ENDBRANCH 171 172 ENDBRANCH 156 171 ENDBRANCH 154 156 ENDBRANCH 151 152 BRANCH 151 175 ATOM 175 C LIG 1 -2.952 -0.737 1.035 0.00 0.00 +0.043 C BRANCH 175 176 ATOM 176 C LIG 1 -2.760 -2.098 1.703 0.00 0.00 +0.123 C BRANCH 176 177 ATOM 177 C LIG 1 -3.482 -2.142 3.011 0.00 0.00 +0.305 C ATOM 178 O LIG 1 -4.510 -2.786 3.190 0.00 0.00 -0.251 OA BRANCH 177 179 ATOM 179 O LIG 1 -2.922 -1.391 3.978 0.00 0.00 -0.481 OA ATOM 180 H LIG 1 -2.038 -1.019 3.739 0.00 0.00 +0.295 HD ENDBRANCH 177 179 ENDBRANCH 176 177 ENDBRANCH 175 176 ENDBRANCH 151 175 ENDBRANCH 149 151 ENDBRANCH 36 147 BRANCH 6 181 ATOM 181 C LIG 1 5.915 1.028 -5.750 0.00 0.00 +0.043 C BRANCH 181 182 ATOM 182 C LIG 1 7.324 1.624 -5.836 0.00 0.00 +0.123 C BRANCH 182 183 ATOM 183 C LIG 1 8.029 1.150 -7.082 0.00 0.00 +0.305 C ATOM 184 O LIG 1 7.938 1.698 -8.171 0.00 0.00 -0.251 OA BRANCH 183 185 ATOM 185 O LIG 1 8.751 0.022 -6.921 0.00 0.00 -0.481 OA ATOM 186 H LIG 1 8.775 -0.373 -6.002 0.00 0.00 +0.295 HD ENDBRANCH 183 185 ENDBRANCH 182 183 ENDBRANCH 181 182 ENDBRANCH 6 181 BRANCH 16 187 ATOM 187 C LIG 1 6.411 1.946 1.302 0.00 0.00 +0.043 C BRANCH 187 188 ATOM 188 C LIG 1 6.998 3.357 1.468 0.00 0.00 +0.123 C BRANCH 188 189 ATOM 189 C LIG 1 6.042 4.257 2.197 0.00 0.00 +0.305 C ATOM 190 O LIG 1 5.433 5.200 1.714 0.00 0.00 -0.251 OA BRANCH 189 191 ATOM 191 O LIG 1 5.894 3.950 3.500 0.00 0.00 -0.481 OA ATOM 192 H LIG 1 5.319 4.678 3.829 0.00 0.00 +0.295 HD ENDBRANCH 189 191 ENDBRANCH 188 189 ENDBRANCH 187 188 ENDBRANCH 16 187 BRANCH 21 193 ATOM 193 C LIG 1 8.244 -2.185 -0.191 0.00 0.00 +0.032 C BRANCH 193 194 ATOM 194 C LIG 1 9.307 -2.397 -1.283 0.00 0.00 +0.003 C BRANCH 194 195 ATOM 195 C LIG 1 8.840 -1.845 -2.635 0.00 0.00 +0.015 C BRANCH 195 196 ATOM 196 C LIG 1 9.957 -1.903 -3.674 0.00 0.00 +0.077 C BRANCH 196 197 ATOM 197 N LIG 1 9.409 -1.692 -5.019 0.00 0.00 -0.330 NA ATOM 198 H LIG 1 8.829 -2.510 -5.244 0.00 0.00 +0.118 HD ATOM 199 H LIG 1 10.203 -1.791 -5.669 0.00 0.00 +0.118 HD ENDBRANCH 196 197 ENDBRANCH 195 196 ENDBRANCH 194 195 ENDBRANCH 193 194 ENDBRANCH 21 193 BRANCH 26 200 ATOM 200 C LIG 1 6.834 -2.423 4.928 0.00 0.00 +0.034 C BRANCH 200 201 ATOM 201 C LIG 1 8.013 -2.522 5.917 0.00 0.00 -0.015 C ATOM 202 C LIG 1 9.231 -3.203 5.283 0.00 0.00 +0.007 C ATOM 203 C LIG 1 7.582 -3.336 7.146 0.00 0.00 +0.007 C ENDBRANCH 200 201 ENDBRANCH 26 200 BRANCH 31 204 ATOM 204 C LIG 1 4.821 1.606 5.454 0.00 0.00 +0.069 C BRANCH 204 205 ATOM 205 C LIG 1 4.695 0.880 6.763 0.00 0.00 -0.020 A ATOM 206 C LIG 1 5.756 0.705 7.721 0.00 0.00 +0.003 A ATOM 207 C LIG 1 5.239 -0.027 8.792 0.00 0.00 +0.047 A ATOM 208 C LIG 1 6.009 -0.379 9.907 0.00 0.00 +0.026 A ATOM 209 C LIG 1 7.353 0.016 9.920 0.00 0.00 +0.002 A ATOM 210 C LIG 1 7.900 0.740 8.868 0.00 0.00 +0.001 A ATOM 211 N LIG 1 3.917 -0.280 8.505 0.00 0.00 -0.360 N ATOM 212 H LIG 1 3.297 -0.806 9.108 0.00 0.00 +0.165 HD ATOM 213 C LIG 1 7.112 1.099 7.766 0.00 0.00 +0.010 A ATOM 214 C LIG 1 3.577 0.270 7.296 0.00 0.00 +0.087 A ENDBRANCH 204 205 ENDBRANCH 31 204 BRANCH 11 215 ATOM 215 C LIG 1 3.916 -0.343 -0.685 0.00 0.00 +0.041 C BRANCH 215 216 ATOM 216 C LIG 1 3.975 -1.862 -0.576 0.00 0.00 +0.098 C BRANCH 216 217 ATOM 217 C LIG 1 4.017 -2.295 0.869 0.00 0.00 +0.211 C ATOM 218 O LIG 1 5.035 -2.735 1.404 0.00 0.00 -0.276 OA ATOM 219 N LIG 1 2.852 -2.115 1.559 0.00 0.00 -0.329 N ATOM 220 H LIG 1 2.342 -1.248 1.373 0.00 0.00 +0.145 HD ATOM 221 H LIG 1 2.939 -2.240 2.569 0.00 0.00 +0.145 HD ENDBRANCH 216 217 ENDBRANCH 215 216 ENDBRANCH 11 215 TORSDOF 68