REMARK Name = BDB060469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.538 3.448 -3.290 0.00 0.00 +0.169 C ATOM 2 C LIG 1 -4.800 1.956 -2.961 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -3.948 1.075 -3.119 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.034 1.549 -2.540 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.112 0.535 -2.506 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -7.266 2.341 -2.350 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -7.559 2.497 -0.838 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -8.330 3.345 -0.389 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -6.984 1.528 -0.048 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -6.231 1.002 -0.490 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -7.198 1.358 1.400 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -6.152 2.223 2.144 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -5.453 3.034 1.519 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -5.866 2.160 3.464 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -5.108 2.826 3.582 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -6.664 2.116 4.699 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -5.774 1.861 5.954 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -6.144 2.260 7.062 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -4.708 0.999 5.926 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -4.446 0.759 6.881 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -3.504 1.120 5.078 0.00 0.00 +0.159 C ATOM 22 C LIG 1 -2.486 0.031 5.508 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -2.559 -0.507 6.618 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -1.407 -0.269 4.719 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -0.796 -0.904 5.234 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.463 -0.607 3.284 0.00 0.00 +0.159 C ATOM 27 C LIG 1 -0.333 -1.641 2.986 0.00 0.00 +0.234 C ATOM 28 O LIG 1 0.608 -1.820 3.772 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -0.322 -2.376 1.830 0.00 0.00 -0.302 N ATOM 30 H LIG 1 0.492 -2.983 1.828 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -1.493 -2.926 1.131 0.00 0.00 +0.159 C ATOM 32 C LIG 1 -1.266 -4.433 0.865 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -2.145 -5.259 1.088 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -0.086 -4.761 0.228 0.00 0.00 -0.302 N ATOM 35 H LIG 1 0.568 -4.035 -0.042 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 0.180 -6.143 -0.204 0.00 0.00 +0.169 C ATOM 37 C LIG 1 -0.767 -6.619 -1.339 0.00 0.00 +0.101 C ATOM 38 S LIG 1 -0.649 -5.591 -2.868 0.00 0.00 -0.149 S ATOM 39 C LIG 1 -2.310 -5.835 -3.567 0.00 0.00 +0.164 C ATOM 40 C LIG 1 -2.358 -5.665 -5.085 0.00 0.00 +0.223 C ATOM 41 O LIG 1 -2.751 -6.583 -5.805 0.00 0.00 -0.275 OA ATOM 42 N LIG 1 -2.063 -4.470 -5.680 0.00 0.00 -0.315 N ATOM 43 H LIG 1 -2.111 -4.550 -6.692 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -1.346 -3.337 -5.133 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -1.464 -2.089 -6.013 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -0.638 -0.942 -5.431 0.00 0.00 +0.020 C ATOM 47 C LIG 1 -0.721 0.341 -6.254 0.00 0.00 +0.104 C ATOM 48 N LIG 1 -0.146 1.448 -5.510 0.00 0.00 -0.315 N ATOM 49 H LIG 1 0.718 1.264 -4.991 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -0.550 2.750 -5.448 0.00 0.00 +0.223 C ATOM 51 O LIG 1 -0.009 3.517 -4.649 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 -1.651 3.240 -6.370 0.00 0.00 +0.164 C ATOM 53 S LIG 1 -3.334 2.948 -5.752 0.00 0.00 -0.149 S ATOM 54 C LIG 1 -3.199 3.624 -4.046 0.00 0.00 +0.101 C ENDROOT BRANCH 36 55 ATOM 55 C LIG 1 1.663 -6.311 -0.639 0.00 0.00 +0.235 C ATOM 56 N LIG 1 2.095 -5.352 -1.545 0.00 0.00 -0.302 N ATOM 57 H LIG 1 1.321 -4.883 -2.015 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 2.357 -7.269 -0.327 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 3.200 -5.695 -2.437 0.00 0.00 +0.159 C BRANCH 59 60 ATOM 60 C LIG 1 4.525 -5.731 -1.655 0.00 0.00 +0.234 C ATOM 61 N LIG 1 5.338 -6.802 -1.973 0.00 0.00 -0.302 N ATOM 62 H LIG 1 5.053 -7.449 -2.703 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 4.837 -4.885 -0.821 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 6.715 -6.914 -1.480 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 6.763 -7.119 0.057 0.00 0.00 +0.234 C ATOM 66 N LIG 1 5.623 -7.702 0.579 0.00 0.00 -0.303 N ATOM 67 H LIG 1 4.803 -7.637 -0.012 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 7.778 -6.913 0.721 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 5.413 -7.813 2.023 0.00 0.00 +0.156 C ATOM 70 C LIG 1 4.924 -6.487 2.598 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 C LIG 1 4.414 -8.937 2.361 0.00 0.00 +0.233 C ATOM 72 N LIG 1 3.333 -9.071 1.514 0.00 0.00 -0.305 N ATOM 73 H LIG 1 3.161 -8.387 0.780 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 4.516 -9.616 3.386 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 2.329 -10.099 1.698 0.00 0.00 +0.200 C BRANCH 75 76 ATOM 76 C LIG 1 0.933 -9.478 1.706 0.00 0.00 +0.231 C ATOM 77 N LIG 1 0.512 -9.041 2.946 0.00 0.00 -0.305 N ATOM 78 H LIG 1 1.076 -9.276 3.761 0.00 0.00 +0.149 HD ATOM 79 O LIG 1 0.282 -9.302 0.678 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C LIG 1 -0.851 -8.565 3.172 0.00 0.00 +0.200 C BRANCH 80 81 ATOM 81 C LIG 1 -0.913 -7.291 4.017 0.00 0.00 +0.231 C ATOM 82 N LIG 1 0.209 -6.502 3.944 0.00 0.00 -0.305 N ATOM 83 H LIG 1 1.062 -6.923 3.583 0.00 0.00 +0.149 HD ATOM 84 O LIG 1 -1.920 -6.977 4.649 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 0.329 -5.289 4.729 0.00 0.00 +0.200 C BRANCH 85 86 ATOM 86 C LIG 1 1.787 -5.044 5.108 0.00 0.00 +0.231 C ATOM 87 N LIG 1 2.092 -3.727 5.378 0.00 0.00 -0.305 N ATOM 88 H LIG 1 1.444 -3.000 5.089 0.00 0.00 +0.149 HD ATOM 89 O LIG 1 2.602 -5.958 5.211 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 C LIG 1 3.469 -3.356 5.690 0.00 0.00 +0.200 C BRANCH 90 91 ATOM 91 C LIG 1 4.329 -3.201 4.424 0.00 0.00 +0.231 C ATOM 92 N LIG 1 3.635 -2.732 3.326 0.00 0.00 -0.303 N ATOM 93 H LIG 1 2.747 -2.281 3.525 0.00 0.00 +0.149 HD ATOM 94 O LIG 1 5.550 -3.326 4.422 0.00 0.00 -0.274 OA BRANCH 92 95 ATOM 95 C LIG 1 4.290 -2.393 2.053 0.00 0.00 +0.159 C BRANCH 95 96 ATOM 96 C LIG 1 5.011 -1.047 2.279 0.00 0.00 +0.231 C ATOM 97 O LIG 1 4.498 0.055 2.101 0.00 0.00 -0.274 OA ATOM 98 N LIG 1 6.265 -1.154 2.815 0.00 0.00 -0.328 N ATOM 99 H LIG 1 6.674 -0.293 3.158 0.00 0.00 +0.145 HD ATOM 100 H LIG 1 6.449 -1.974 3.398 0.00 0.00 +0.145 HD ENDBRANCH 95 96 BRANCH 95 101 ATOM 101 C LIG 1 3.188 -2.311 0.992 0.00 0.00 +0.032 C BRANCH 101 102 ATOM 102 C LIG 1 3.583 -1.794 -0.392 0.00 0.00 +0.004 C BRANCH 102 103 ATOM 103 C LIG 1 2.306 -1.589 -1.222 0.00 0.00 +0.019 C BRANCH 103 104 ATOM 104 C LIG 1 2.517 -0.912 -2.564 0.00 0.00 +0.104 C BRANCH 104 105 ATOM 105 N LIG 1 3.094 0.403 -2.450 0.00 0.00 -0.311 N ATOM 106 H LIG 1 3.189 0.829 -1.522 0.00 0.00 +0.149 HD ATOM 107 C LIG 1 3.142 1.232 -3.548 0.00 0.00 +0.244 C ATOM 108 O LIG 1 2.619 0.970 -4.626 0.00 0.00 -0.270 OA BRANCH 107 109 ATOM 109 C LIG 1 3.904 2.492 -3.369 0.00 0.00 +0.037 A ATOM 110 C LIG 1 3.490 3.646 -4.049 0.00 0.00 +0.028 A ATOM 111 C LIG 1 4.261 4.781 -3.904 0.00 0.00 +0.067 A ATOM 112 C LIG 1 4.046 6.099 -4.481 0.00 0.00 +0.341 C ATOM 113 O LIG 1 5.079 6.891 -4.066 0.00 0.00 -0.440 OA ATOM 114 C LIG 1 6.022 6.181 -3.221 0.00 0.00 +0.196 C ATOM 115 C LIG 1 7.374 6.183 -3.908 0.00 0.00 +0.047 A ATOM 116 C LIG 1 8.530 6.363 -3.136 0.00 0.00 +0.140 A ATOM 117 C LIG 1 9.795 6.325 -3.718 0.00 0.00 +0.092 A ATOM 118 C LIG 1 9.919 6.111 -5.085 0.00 0.00 +0.120 A ATOM 119 C LIG 1 8.791 5.936 -5.878 0.00 0.00 +0.046 A ATOM 120 O LIG 1 8.501 6.589 -1.784 0.00 0.00 -0.455 OA ATOM 121 C LIG 1 7.309 6.980 -1.216 0.00 0.00 +0.140 A ATOM 122 C LIG 1 7.399 7.523 0.070 0.00 0.00 +0.092 A ATOM 123 C LIG 1 6.240 7.950 0.709 0.00 0.00 +0.120 A ATOM 124 C LIG 1 5.006 7.845 0.088 0.00 0.00 +0.046 A ATOM 125 C LIG 1 4.918 7.302 -1.196 0.00 0.00 +0.015 A ATOM 126 C LIG 1 7.521 5.970 -5.294 0.00 0.00 +0.015 A ATOM 127 C LIG 1 6.075 6.850 -1.862 0.00 0.00 +0.047 A ATOM 128 O LIG 1 3.133 6.431 -5.208 0.00 0.00 -0.245 OA ATOM 129 C LIG 1 5.417 4.809 -3.149 0.00 0.00 +0.019 A ATOM 130 C LIG 1 5.847 3.674 -2.473 0.00 0.00 +0.010 A ATOM 131 C LIG 1 5.082 2.506 -2.596 0.00 0.00 +0.013 A BRANCH 123 132 ATOM 132 O LIG 1 6.280 8.477 1.966 0.00 0.00 -0.507 OA ATOM 133 H LIG 1 7.206 8.590 2.237 0.00 0.00 +0.292 HD ENDBRANCH 123 132 BRANCH 118 134 ATOM 134 O LIG 1 11.176 6.085 -5.615 0.00 0.00 -0.507 OA ATOM 135 H LIG 1 11.106 5.927 -6.570 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 7.582 -5.740 -1.967 0.00 0.00 +0.032 C BRANCH 136 137 ATOM 137 C LIG 1 9.042 -6.138 -2.208 0.00 0.00 +0.003 C BRANCH 137 138 ATOM 138 C LIG 1 9.865 -5.009 -2.845 0.00 0.00 +0.015 C BRANCH 138 139 ATOM 139 C LIG 1 10.164 -3.861 -1.880 0.00 0.00 +0.077 C BRANCH 139 140 ATOM 140 N LIG 1 10.977 -2.847 -2.549 0.00 0.00 -0.330 NA ATOM 141 H LIG 1 11.166 -2.087 -1.891 0.00 0.00 +0.118 HD ATOM 142 H LIG 1 10.451 -2.432 -3.314 0.00 0.00 +0.118 HD ENDBRANCH 139 140 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 64 136 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 143 ATOM 143 C LIG 1 3.308 -4.674 -3.573 0.00 0.00 +0.032 C BRANCH 143 144 ATOM 144 C LIG 1 4.118 -5.191 -4.766 0.00 0.00 +0.003 C BRANCH 144 145 ATOM 145 C LIG 1 4.095 -4.179 -5.916 0.00 0.00 +0.015 C BRANCH 145 146 ATOM 146 C LIG 1 4.937 -4.653 -7.094 0.00 0.00 +0.077 C BRANCH 146 147 ATOM 147 N LIG 1 4.880 -3.676 -8.170 0.00 0.00 -0.330 NA ATOM 148 H LIG 1 3.934 -3.615 -8.541 0.00 0.00 +0.118 HD ATOM 149 H LIG 1 5.481 -3.974 -8.937 0.00 0.00 +0.118 HD ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 59 143 ENDBRANCH 56 59 ENDBRANCH 36 55 BRANCH 1 151 ATOM 150 C LIG 1 -3.765 4.235 -1.058 0.00 0.00 +0.234 C ATOM 151 N LIG 1 -4.653 4.328 -2.115 0.00 0.00 -0.302 N ATOM 152 H LIG 1 -5.120 5.212 -2.274 0.00 0.00 +0.150 HD ATOM 153 O LIG 1 -2.948 3.311 -1.016 0.00 0.00 -0.274 OA BRANCH 150 154 ATOM 154 C LIG 1 -3.753 5.390 -0.013 0.00 0.00 +0.159 C BRANCH 154 156 ATOM 155 C LIG 1 -1.359 5.727 0.556 0.00 0.00 +0.234 C ATOM 156 N LIG 1 -2.472 6.102 -0.162 0.00 0.00 -0.302 N ATOM 157 H LIG 1 -2.424 6.854 -0.829 0.00 0.00 +0.150 HD ATOM 158 O LIG 1 -1.389 4.821 1.395 0.00 0.00 -0.274 OA BRANCH 155 159 ATOM 159 C LIG 1 -0.057 6.522 0.271 0.00 0.00 +0.160 C BRANCH 159 160 ATOM 160 N LIG 1 0.922 5.967 1.213 0.00 0.00 -0.302 N ATOM 161 H LIG 1 0.816 4.967 1.347 0.00 0.00 +0.150 HD ATOM 162 C LIG 1 1.378 6.678 2.303 0.00 0.00 +0.234 C ATOM 163 O LIG 1 1.247 7.889 2.435 0.00 0.00 -0.274 OA BRANCH 162 164 ATOM 164 C LIG 1 2.022 5.786 3.382 0.00 0.00 +0.156 C ATOM 165 C LIG 1 0.918 5.210 4.263 0.00 0.00 +0.038 C BRANCH 164 166 ATOM 166 N LIG 1 2.980 6.546 4.172 0.00 0.00 -0.303 N ATOM 167 H LIG 1 2.854 7.556 4.208 0.00 0.00 +0.149 HD ATOM 168 C LIG 1 4.043 6.074 4.889 0.00 0.00 +0.227 C ATOM 169 O LIG 1 4.755 6.848 5.526 0.00 0.00 -0.274 OA BRANCH 168 170 ATOM 170 C LIG 1 4.321 4.560 4.861 0.00 0.00 +0.174 C BRANCH 170 171 ATOM 171 N LIG 1 5.625 4.266 5.480 0.00 0.00 -0.322 NA ATOM 172 H LIG 1 5.598 4.655 6.429 0.00 0.00 +0.119 HD ATOM 173 H LIG 1 6.315 4.866 5.025 0.00 0.00 +0.119 HD ENDBRANCH 170 171 ENDBRANCH 168 170 ENDBRANCH 164 166 ENDBRANCH 162 164 ENDBRANCH 159 160 BRANCH 159 174 ATOM 174 C LIG 1 0.456 6.334 -1.167 0.00 0.00 +0.042 C BRANCH 174 175 ATOM 175 C LIG 1 0.088 7.467 -2.130 0.00 0.00 +0.071 C BRANCH 175 177 ATOM 176 C LIG 1 -0.541 10.122 -1.609 0.00 0.00 +0.084 C ATOM 177 S LIG 1 0.904 9.036 -1.677 0.00 0.00 -0.164 S ENDBRANCH 175 177 ENDBRANCH 174 175 ENDBRANCH 159 174 ENDBRANCH 155 159 ENDBRANCH 154 156 BRANCH 154 178 ATOM 178 C LIG 1 -4.886 6.420 -0.082 0.00 0.00 +0.043 C BRANCH 178 179 ATOM 179 C LIG 1 -6.265 5.856 0.276 0.00 0.00 +0.123 C BRANCH 179 180 ATOM 180 C LIG 1 -7.369 6.603 -0.431 0.00 0.00 +0.305 C ATOM 181 O LIG 1 -7.243 7.723 -0.900 0.00 0.00 -0.251 OA BRANCH 180 182 ATOM 182 O LIG 1 -8.528 5.916 -0.507 0.00 0.00 -0.481 OA ATOM 183 H LIG 1 -8.495 4.983 -0.175 0.00 0.00 +0.295 HD ENDBRANCH 180 182 ENDBRANCH 179 180 ENDBRANCH 178 179 ENDBRANCH 154 178 ENDBRANCH 150 154 ENDBRANCH 1 151 BRANCH 26 184 ATOM 184 C LIG 1 -1.411 0.623 2.372 0.00 0.00 +0.032 C BRANCH 184 185 ATOM 185 C LIG 1 -0.169 1.519 2.459 0.00 0.00 +0.003 C BRANCH 185 186 ATOM 186 C LIG 1 0.998 1.042 1.588 0.00 0.00 +0.015 C BRANCH 186 187 ATOM 187 C LIG 1 1.959 2.188 1.264 0.00 0.00 +0.077 C BRANCH 187 188 ATOM 188 N LIG 1 3.055 1.739 0.406 0.00 0.00 -0.330 NA ATOM 189 H LIG 1 3.676 2.536 0.246 0.00 0.00 +0.118 HD ATOM 190 H LIG 1 3.637 1.100 0.977 0.00 0.00 +0.118 HD ENDBRANCH 187 188 ENDBRANCH 186 187 ENDBRANCH 185 186 ENDBRANCH 184 185 ENDBRANCH 26 184 BRANCH 6 191 ATOM 191 C LIG 1 -8.486 1.662 -3.008 0.00 0.00 +0.069 C BRANCH 191 192 ATOM 192 C LIG 1 -8.236 1.149 -4.399 0.00 0.00 -0.020 A ATOM 193 C LIG 1 -8.479 -0.185 -4.869 0.00 0.00 +0.003 A ATOM 194 C LIG 1 -8.068 -0.249 -6.200 0.00 0.00 +0.047 A ATOM 195 C LIG 1 -8.149 -1.417 -6.972 0.00 0.00 +0.026 A ATOM 196 C LIG 1 -8.669 -2.562 -6.359 0.00 0.00 +0.002 A ATOM 197 C LIG 1 -9.097 -2.533 -5.035 0.00 0.00 +0.001 A ATOM 198 N LIG 1 -7.613 1.002 -6.539 0.00 0.00 -0.360 N ATOM 199 H LIG 1 -7.247 1.248 -7.452 0.00 0.00 +0.165 HD ATOM 200 C LIG 1 -9.007 -1.356 -4.281 0.00 0.00 +0.010 A ATOM 201 C LIG 1 -7.717 1.857 -5.468 0.00 0.00 +0.087 A ENDBRANCH 191 192 ENDBRANCH 6 191 BRANCH 11 202 ATOM 202 C LIG 1 -7.197 -0.157 1.655 0.00 0.00 +0.034 C BRANCH 202 203 ATOM 203 C LIG 1 -5.889 -0.814 2.122 0.00 0.00 -0.015 C ATOM 204 C LIG 1 -6.092 -2.329 2.250 0.00 0.00 +0.007 C ATOM 205 C LIG 1 -4.734 -0.530 1.179 0.00 0.00 +0.007 C ENDBRANCH 202 203 ENDBRANCH 11 202 BRANCH 16 206 ATOM 206 C LIG 1 -7.830 1.118 4.789 0.00 0.00 +0.032 C BRANCH 206 207 ATOM 207 C LIG 1 -9.183 1.751 4.446 0.00 0.00 +0.003 C BRANCH 207 208 ATOM 208 C LIG 1 -10.405 0.860 4.718 0.00 0.00 +0.015 C BRANCH 208 209 ATOM 209 C LIG 1 -10.593 -0.334 3.777 0.00 0.00 +0.077 C BRANCH 209 210 ATOM 210 N LIG 1 -9.872 -1.524 4.214 0.00 0.00 -0.330 NA ATOM 211 H LIG 1 -9.966 -2.263 3.516 0.00 0.00 +0.118 HD ATOM 212 H LIG 1 -8.884 -1.352 4.340 0.00 0.00 +0.118 HD ENDBRANCH 209 210 ENDBRANCH 208 209 ENDBRANCH 207 208 ENDBRANCH 206 207 ENDBRANCH 16 206 BRANCH 21 213 ATOM 213 C LIG 1 -2.846 2.509 5.230 0.00 0.00 +0.043 C BRANCH 213 214 ATOM 214 C LIG 1 -2.368 2.818 6.660 0.00 0.00 +0.123 C BRANCH 214 215 ATOM 215 C LIG 1 -1.895 4.241 6.792 0.00 0.00 +0.305 C ATOM 216 O LIG 1 -1.880 5.091 5.918 0.00 0.00 -0.251 OA BRANCH 215 217 ATOM 217 O LIG 1 -1.452 4.510 8.031 0.00 0.00 -0.481 OA ATOM 218 H LIG 1 -1.182 5.454 8.008 0.00 0.00 +0.295 HD ENDBRANCH 215 217 ENDBRANCH 214 215 ENDBRANCH 213 214 ENDBRANCH 21 213 BRANCH 31 219 ATOM 219 C LIG 1 -1.748 -2.215 -0.203 0.00 0.00 +0.043 C BRANCH 219 220 ATOM 220 C LIG 1 -2.973 -2.764 -0.948 0.00 0.00 +0.123 C BRANCH 220 221 ATOM 221 C LIG 1 -3.575 -1.760 -1.891 0.00 0.00 +0.305 C ATOM 222 O LIG 1 -4.774 -1.618 -2.093 0.00 0.00 -0.251 OA BRANCH 221 223 ATOM 223 O LIG 1 -2.648 -1.006 -2.495 0.00 0.00 -0.481 OA ATOM 224 H LIG 1 -3.143 -0.244 -2.912 0.00 0.00 +0.295 HD ENDBRANCH 221 223 ENDBRANCH 220 221 ENDBRANCH 219 220 ENDBRANCH 31 219 TORSDOF 73