REMARK Name = BDB060474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.894 2.790 1.917 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.718 2.607 0.923 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.306 3.737 0.247 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.027 4.342 -0.124 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.111 1.537 0.827 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 0.010 3.772 -0.450 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 C LIG 1 -0.009 2.847 -1.679 0.00 0.00 +0.235 C ATOM 8 N LIG 1 -1.259 2.501 -2.158 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.017 3.157 -2.026 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 1.015 2.365 -2.158 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -1.369 1.602 -3.303 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -1.398 2.377 -4.630 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -0.804 1.696 -5.674 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.095 0.995 -5.474 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.984 3.446 -4.750 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -1.004 2.078 -7.081 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LIG 1 -1.377 0.813 -7.910 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -1.490 -0.330 -7.144 0.00 0.00 -0.303 N ATOM 19 H LIG 1 -1.605 -0.122 -6.159 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -1.554 0.836 -9.125 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.238 -1.522 -7.575 0.00 0.00 +0.156 C ATOM 22 C LIG 1 -1.332 -2.724 -7.392 0.00 0.00 +0.038 C BRANCH 21 23 ATOM 23 C LIG 1 -3.533 -1.454 -6.716 0.00 0.00 +0.233 C ATOM 24 N LIG 1 -4.253 -2.532 -6.328 0.00 0.00 -0.305 N ATOM 25 H LIG 1 -5.102 -2.267 -5.832 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -3.971 -0.352 -6.356 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.037 -3.952 -6.524 0.00 0.00 +0.200 C BRANCH 27 28 ATOM 28 C LIG 1 -5.122 -4.760 -5.811 0.00 0.00 +0.231 C ATOM 29 N LIG 1 -4.946 -5.060 -4.489 0.00 0.00 -0.305 N ATOM 30 H LIG 1 -5.727 -5.556 -4.067 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -6.171 -5.074 -6.369 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -3.941 -4.529 -3.580 0.00 0.00 +0.200 C BRANCH 32 33 ATOM 33 C LIG 1 -4.356 -4.810 -2.132 0.00 0.00 +0.231 C ATOM 34 N LIG 1 -3.776 -4.002 -1.183 0.00 0.00 -0.305 N ATOM 35 H LIG 1 -2.994 -3.393 -1.422 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -5.160 -5.697 -1.830 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.003 -4.242 0.228 0.00 0.00 +0.200 C BRANCH 37 38 ATOM 38 C LIG 1 -3.025 -5.303 0.733 0.00 0.00 +0.231 C ATOM 39 N LIG 1 -3.577 -6.566 0.866 0.00 0.00 -0.305 N ATOM 40 H LIG 1 -4.405 -6.735 0.295 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -1.840 -5.056 0.949 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 -2.712 -7.724 1.082 0.00 0.00 +0.200 C BRANCH 42 43 ATOM 43 C LIG 1 -2.317 -7.981 2.542 0.00 0.00 +0.231 C ATOM 44 N LIG 1 -3.059 -7.288 3.479 0.00 0.00 -0.303 N ATOM 45 H LIG 1 -3.568 -6.501 3.097 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -1.473 -8.815 2.856 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 -2.603 -7.203 4.877 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 -2.954 -8.471 5.687 0.00 0.00 +0.231 C ATOM 49 O LIG 1 -2.476 -8.721 6.790 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -3.954 -9.254 5.179 0.00 0.00 -0.328 N ATOM 51 H LIG 1 -4.056 -9.258 4.173 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 -4.062 -10.147 5.647 0.00 0.00 +0.145 HD ENDBRANCH 47 48 BRANCH 47 53 ATOM 53 C LIG 1 -3.231 -5.963 5.537 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -2.526 -5.539 6.834 0.00 0.00 +0.004 C BRANCH 54 55 ATOM 55 C LIG 1 -2.888 -4.096 7.183 0.00 0.00 +0.019 C BRANCH 55 56 ATOM 56 C LIG 1 -2.192 -3.594 8.443 0.00 0.00 +0.104 C BRANCH 56 57 ATOM 57 N LIG 1 -2.344 -2.155 8.558 0.00 0.00 -0.311 N ATOM 58 H LIG 1 -2.155 -1.612 7.716 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 -2.068 -1.507 9.747 0.00 0.00 +0.244 C ATOM 60 O LIG 1 -1.864 -2.058 10.819 0.00 0.00 -0.270 OA BRANCH 59 61 ATOM 61 C LIG 1 -1.960 -0.033 9.617 0.00 0.00 +0.037 A ATOM 62 C LIG 1 -0.830 0.612 10.125 0.00 0.00 +0.028 A ATOM 63 C LIG 1 -0.671 1.946 9.798 0.00 0.00 +0.067 A ATOM 64 C LIG 1 0.458 2.823 10.075 0.00 0.00 +0.341 C ATOM 65 O LIG 1 0.221 4.004 9.432 0.00 0.00 -0.440 OA ATOM 66 C LIG 1 -1.009 3.976 8.665 0.00 0.00 +0.196 C ATOM 67 C LIG 1 -0.687 4.016 7.180 0.00 0.00 +0.047 A ATOM 68 C LIG 1 -1.634 4.587 6.315 0.00 0.00 +0.140 A ATOM 69 C LIG 1 -1.508 4.451 4.933 0.00 0.00 +0.092 A ATOM 70 C LIG 1 -0.397 3.796 4.417 0.00 0.00 +0.120 A ATOM 71 C LIG 1 0.594 3.296 5.250 0.00 0.00 +0.046 A ATOM 72 O LIG 1 -2.748 5.253 6.773 0.00 0.00 -0.455 OA ATOM 73 C LIG 1 -2.732 5.695 8.079 0.00 0.00 +0.140 A ATOM 74 C LIG 1 -3.608 6.737 8.392 0.00 0.00 +0.092 A ATOM 75 C LIG 1 -3.630 7.235 9.688 0.00 0.00 +0.120 A ATOM 76 C LIG 1 -2.802 6.705 10.672 0.00 0.00 +0.046 A ATOM 77 C LIG 1 -1.940 5.654 10.362 0.00 0.00 +0.015 A ATOM 78 C LIG 1 0.448 3.396 6.631 0.00 0.00 +0.015 A ATOM 79 C LIG 1 -1.896 5.136 9.057 0.00 0.00 +0.047 A ATOM 80 O LIG 1 1.430 2.554 10.748 0.00 0.00 -0.245 OA ATOM 81 C LIG 1 -1.583 2.639 9.023 0.00 0.00 +0.019 A ATOM 82 C LIG 1 -2.753 2.024 8.595 0.00 0.00 +0.010 A ATOM 83 C LIG 1 -2.939 0.676 8.894 0.00 0.00 +0.013 A BRANCH 75 84 ATOM 84 O LIG 1 -4.453 8.264 10.040 0.00 0.00 -0.507 OA ATOM 85 H LIG 1 -5.027 8.479 9.288 0.00 0.00 +0.292 HD ENDBRANCH 75 84 BRANCH 70 86 ATOM 86 O LIG 1 -0.266 3.587 3.076 0.00 0.00 -0.507 OA ATOM 87 H LIG 1 -1.173 3.574 2.688 0.00 0.00 +0.292 HD ENDBRANCH 70 86 ENDBRANCH 59 61 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 47 53 ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 88 ATOM 88 C LIG 1 0.250 2.758 -7.632 0.00 0.00 +0.041 C BRANCH 88 89 ATOM 89 C LIG 1 -0.054 3.688 -8.809 0.00 0.00 +0.098 C BRANCH 89 90 ATOM 90 C LIG 1 0.693 3.279 -10.050 0.00 0.00 +0.211 C ATOM 91 O LIG 1 1.804 3.708 -10.343 0.00 0.00 -0.276 OA ATOM 92 N LIG 1 0.058 2.361 -10.829 0.00 0.00 -0.329 N ATOM 93 H LIG 1 0.592 1.984 -11.604 0.00 0.00 +0.145 HD ATOM 94 H LIG 1 -0.681 1.763 -10.452 0.00 0.00 +0.145 HD ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 16 88 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 95 ATOM 95 C LIG 1 -2.583 0.662 -3.213 0.00 0.00 +0.032 C BRANCH 95 96 ATOM 96 C LIG 1 -3.939 1.336 -3.011 0.00 0.00 +0.003 C BRANCH 96 97 ATOM 97 C LIG 1 -5.140 0.399 -3.212 0.00 0.00 +0.015 C BRANCH 97 98 ATOM 98 C LIG 1 -5.082 -0.891 -2.395 0.00 0.00 +0.077 C BRANCH 98 99 ATOM 99 N LIG 1 -6.208 -1.753 -2.726 0.00 0.00 -0.330 NA ATOM 100 H LIG 1 -6.243 -2.546 -2.084 0.00 0.00 +0.118 HD ATOM 101 H LIG 1 -7.091 -1.254 -2.608 0.00 0.00 +0.118 HD ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 11 95 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 102 ATOM 102 C LIG 1 -0.412 5.204 -0.802 0.00 0.00 +0.097 C BRANCH 102 103 ATOM 103 S LIG 1 0.865 6.160 -1.689 0.00 0.00 -0.176 S ATOM 104 H LIG 1 1.493 6.632 -0.600 0.00 0.00 +0.102 HD ENDBRANCH 102 103 ENDBRANCH 6 102 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 106 ATOM 105 C LIG 1 4.035 0.567 1.773 0.00 0.00 +0.234 C ATOM 106 N LIG 1 3.247 1.467 2.449 0.00 0.00 -0.302 N ATOM 107 H LIG 1 2.601 1.094 3.134 0.00 0.00 +0.150 HD ATOM 108 O LIG 1 4.677 0.859 0.765 0.00 0.00 -0.274 OA BRANCH 105 109 ATOM 109 C LIG 1 4.103 -0.841 2.399 0.00 0.00 +0.159 C BRANCH 109 111 ATOM 110 C LIG 1 4.730 -3.092 1.526 0.00 0.00 +0.234 C ATOM 111 N LIG 1 4.786 -1.716 1.457 0.00 0.00 -0.302 N ATOM 112 H LIG 1 5.383 -1.270 0.765 0.00 0.00 +0.150 HD ATOM 113 O LIG 1 4.014 -3.681 2.329 0.00 0.00 -0.274 OA BRANCH 110 114 ATOM 114 C LIG 1 5.710 -3.817 0.572 0.00 0.00 +0.159 C BRANCH 114 116 ATOM 115 C LIG 1 5.833 -3.993 -1.925 0.00 0.00 +0.234 C ATOM 116 N LIG 1 5.431 -3.331 -0.787 0.00 0.00 -0.302 N ATOM 117 H LIG 1 4.594 -2.745 -0.890 0.00 0.00 +0.150 HD ATOM 118 O LIG 1 6.630 -4.930 -1.905 0.00 0.00 -0.274 OA BRANCH 115 119 ATOM 119 C LIG 1 5.219 -3.462 -3.241 0.00 0.00 +0.159 C BRANCH 119 121 ATOM 120 C LIG 1 6.378 -2.440 -5.276 0.00 0.00 +0.234 C ATOM 121 N LIG 1 6.288 -3.292 -4.215 0.00 0.00 -0.302 N ATOM 122 H LIG 1 7.153 -3.792 -4.032 0.00 0.00 +0.150 HD ATOM 123 O LIG 1 7.477 -2.363 -5.835 0.00 0.00 -0.274 OA BRANCH 120 124 ATOM 124 C LIG 1 5.143 -1.636 -5.778 0.00 0.00 +0.159 C BRANCH 124 126 ATOM 125 C LIG 1 3.437 -0.727 -4.199 0.00 0.00 +0.234 C ATOM 126 N LIG 1 4.694 -0.700 -4.752 0.00 0.00 -0.302 N ATOM 127 H LIG 1 5.346 0.032 -4.505 0.00 0.00 +0.150 HD ATOM 128 O LIG 1 2.586 -1.527 -4.597 0.00 0.00 -0.274 OA BRANCH 125 129 ATOM 129 C LIG 1 3.106 0.344 -3.123 0.00 0.00 +0.163 C BRANCH 129 131 ATOM 130 C LIG 1 2.089 -1.234 -1.439 0.00 0.00 +0.235 C ATOM 131 N LIG 1 1.987 -0.162 -2.294 0.00 0.00 -0.302 N ATOM 132 H LIG 1 1.272 0.530 -2.077 0.00 0.00 +0.150 HD ATOM 133 O LIG 1 3.112 -1.916 -1.349 0.00 0.00 -0.274 OA BRANCH 130 134 ATOM 134 C LIG 1 0.776 -1.664 -0.731 0.00 0.00 +0.168 C BRANCH 134 136 ATOM 135 C LIG 1 -1.377 -0.697 0.111 0.00 0.00 +0.234 C ATOM 136 N LIG 1 -0.091 -0.531 -0.352 0.00 0.00 -0.302 N ATOM 137 H LIG 1 0.427 0.235 0.093 0.00 0.00 +0.150 HD ATOM 138 O LIG 1 -2.158 -1.546 -0.330 0.00 0.00 -0.274 OA BRANCH 135 139 ATOM 139 C LIG 1 -1.825 0.269 1.238 0.00 0.00 +0.159 C BRANCH 139 141 ATOM 140 C LIG 1 -3.357 2.228 1.355 0.00 0.00 +0.234 C ATOM 141 N LIG 1 -3.018 1.006 0.809 0.00 0.00 -0.302 N ATOM 142 H LIG 1 -3.673 0.501 0.230 0.00 0.00 +0.150 HD ATOM 143 O LIG 1 -2.554 2.860 2.044 0.00 0.00 -0.274 OA BRANCH 140 144 ATOM 144 C LIG 1 -4.774 2.790 1.038 0.00 0.00 +0.160 C BRANCH 144 145 ATOM 145 N LIG 1 -4.847 3.528 -0.231 0.00 0.00 -0.302 N ATOM 146 H LIG 1 -5.751 3.507 -0.687 0.00 0.00 +0.150 HD ATOM 147 C LIG 1 -4.219 4.763 -0.338 0.00 0.00 +0.234 C ATOM 148 O LIG 1 -3.278 5.095 0.382 0.00 0.00 -0.274 OA BRANCH 147 149 ATOM 149 C LIG 1 -4.795 5.684 -1.435 0.00 0.00 +0.156 C ATOM 150 C LIG 1 -4.546 5.110 -2.824 0.00 0.00 +0.038 C BRANCH 149 151 ATOM 151 N LIG 1 -4.204 7.010 -1.316 0.00 0.00 -0.303 N ATOM 152 H LIG 1 -3.224 7.075 -1.075 0.00 0.00 +0.149 HD ATOM 153 C LIG 1 -4.883 8.138 -1.715 0.00 0.00 +0.227 C ATOM 154 O LIG 1 -6.051 8.106 -2.100 0.00 0.00 -0.274 OA BRANCH 153 155 ATOM 155 C LIG 1 -4.071 9.435 -1.658 0.00 0.00 +0.174 C BRANCH 155 156 ATOM 156 N LIG 1 -4.012 10.031 -2.997 0.00 0.00 -0.322 NA ATOM 157 H LIG 1 -3.647 10.980 -2.927 0.00 0.00 +0.119 HD ATOM 158 H LIG 1 -4.971 10.123 -3.341 0.00 0.00 +0.119 HD ENDBRANCH 155 156 ENDBRANCH 153 155 ENDBRANCH 149 151 ENDBRANCH 147 149 ENDBRANCH 144 145 BRANCH 144 159 ATOM 159 C LIG 1 -5.829 1.665 1.083 0.00 0.00 +0.042 C BRANCH 159 160 ATOM 160 C LIG 1 -7.277 2.145 1.212 0.00 0.00 +0.071 C BRANCH 160 162 ATOM 161 C LIG 1 -9.378 3.209 2.628 0.00 0.00 +0.084 C ATOM 162 S LIG 1 -7.622 2.828 2.860 0.00 0.00 -0.164 S ENDBRANCH 160 162 ENDBRANCH 159 160 ENDBRANCH 144 159 ENDBRANCH 140 144 ENDBRANCH 139 141 BRANCH 139 163 ATOM 163 C LIG 1 -2.126 -0.606 2.473 0.00 0.00 +0.043 C BRANCH 163 164 ATOM 164 C LIG 1 -2.155 0.163 3.792 0.00 0.00 +0.123 C BRANCH 164 165 ATOM 165 C LIG 1 -2.618 -0.689 4.942 0.00 0.00 +0.305 C ATOM 166 O LIG 1 -2.127 -0.736 6.058 0.00 0.00 -0.251 OA BRANCH 165 167 ATOM 167 O LIG 1 -3.750 -1.370 4.680 0.00 0.00 -0.481 OA ATOM 168 H LIG 1 -3.993 -1.787 5.532 0.00 0.00 +0.295 HD ENDBRANCH 165 167 ENDBRANCH 164 165 ENDBRANCH 163 164 ENDBRANCH 139 163 ENDBRANCH 135 139 ENDBRANCH 134 136 BRANCH 134 169 ATOM 169 C LIG 1 0.152 -2.827 -1.523 0.00 0.00 +0.097 C BRANCH 169 170 ATOM 170 S LIG 1 -0.576 -2.405 -3.145 0.00 0.00 -0.176 S ATOM 171 H LIG 1 0.109 -3.316 -3.857 0.00 0.00 +0.102 HD ENDBRANCH 169 170 ENDBRANCH 134 169 ENDBRANCH 130 134 ENDBRANCH 129 131 BRANCH 129 172 ATOM 172 C LIG 1 4.248 0.861 -2.241 0.00 0.00 +0.069 C BRANCH 172 173 ATOM 173 C LIG 1 5.237 1.784 -2.901 0.00 0.00 -0.020 A ATOM 174 C LIG 1 4.982 3.062 -3.497 0.00 0.00 +0.003 A ATOM 175 C LIG 1 6.201 3.553 -3.972 0.00 0.00 +0.047 A ATOM 176 C LIG 1 6.322 4.784 -4.629 0.00 0.00 +0.026 A ATOM 177 C LIG 1 5.161 5.548 -4.793 0.00 0.00 +0.002 A ATOM 178 C LIG 1 3.933 5.096 -4.324 0.00 0.00 +0.001 A ATOM 179 N LIG 1 7.163 2.623 -3.661 0.00 0.00 -0.360 N ATOM 180 H LIG 1 8.146 2.719 -3.880 0.00 0.00 +0.165 HD ATOM 181 C LIG 1 3.832 3.858 -3.675 0.00 0.00 +0.010 A ATOM 182 C LIG 1 6.598 1.563 -3.002 0.00 0.00 +0.087 A ENDBRANCH 172 173 ENDBRANCH 129 172 ENDBRANCH 125 129 ENDBRANCH 124 126 BRANCH 124 183 ATOM 183 C LIG 1 5.503 -0.896 -7.085 0.00 0.00 +0.034 C BRANCH 183 184 ATOM 184 C LIG 1 4.332 -0.206 -7.816 0.00 0.00 -0.015 C ATOM 185 C LIG 1 3.980 1.158 -7.222 0.00 0.00 +0.007 C ATOM 186 C LIG 1 4.695 -0.015 -9.293 0.00 0.00 +0.007 C ENDBRANCH 183 184 ENDBRANCH 124 183 ENDBRANCH 120 124 ENDBRANCH 119 121 BRANCH 119 187 ATOM 187 C LIG 1 4.084 -4.379 -3.718 0.00 0.00 +0.032 C BRANCH 187 188 ATOM 188 C LIG 1 4.543 -5.766 -4.192 0.00 0.00 +0.003 C BRANCH 188 189 ATOM 189 C LIG 1 3.360 -6.589 -4.708 0.00 0.00 +0.015 C BRANCH 189 190 ATOM 190 C LIG 1 3.770 -7.947 -5.283 0.00 0.00 +0.077 C BRANCH 190 191 ATOM 191 N LIG 1 4.327 -8.846 -4.283 0.00 0.00 -0.330 NA ATOM 192 H LIG 1 5.206 -8.475 -3.921 0.00 0.00 +0.118 HD ATOM 193 H LIG 1 3.702 -8.911 -3.480 0.00 0.00 +0.118 HD ENDBRANCH 190 191 ENDBRANCH 189 190 ENDBRANCH 188 189 ENDBRANCH 187 188 ENDBRANCH 119 187 ENDBRANCH 115 119 ENDBRANCH 114 116 BRANCH 114 194 ATOM 194 C LIG 1 7.142 -3.522 1.065 0.00 0.00 +0.043 C BRANCH 194 195 ATOM 195 C LIG 1 8.269 -4.383 0.501 0.00 0.00 +0.123 C BRANCH 195 196 ATOM 196 C LIG 1 8.090 -5.847 0.812 0.00 0.00 +0.305 C ATOM 197 O LIG 1 8.398 -6.346 1.884 0.00 0.00 -0.251 OA BRANCH 196 198 ATOM 198 O LIG 1 7.532 -6.559 -0.184 0.00 0.00 -0.481 OA ATOM 199 H LIG 1 7.292 -6.010 -0.972 0.00 0.00 +0.295 HD ENDBRANCH 196 198 ENDBRANCH 195 196 ENDBRANCH 194 195 ENDBRANCH 114 194 ENDBRANCH 110 114 ENDBRANCH 109 111 BRANCH 109 200 ATOM 200 C LIG 1 4.794 -0.815 3.771 0.00 0.00 +0.032 C BRANCH 200 201 ATOM 201 C LIG 1 6.223 -0.252 3.726 0.00 0.00 +0.003 C BRANCH 201 202 ATOM 202 C LIG 1 6.903 -0.355 5.092 0.00 0.00 +0.015 C BRANCH 202 203 ATOM 203 C LIG 1 8.281 0.309 5.146 0.00 0.00 +0.077 C BRANCH 203 204 ATOM 204 N LIG 1 9.217 -0.278 4.190 0.00 0.00 -0.330 NA ATOM 205 H LIG 1 8.960 0.008 3.244 0.00 0.00 +0.118 HD ATOM 206 H LIG 1 10.146 0.106 4.354 0.00 0.00 +0.118 HD ENDBRANCH 203 204 ENDBRANCH 202 203 ENDBRANCH 201 202 ENDBRANCH 200 201 ENDBRANCH 109 200 ENDBRANCH 105 109 ENDBRANCH 1 106 BRANCH 1 207 ATOM 207 C LIG 1 4.093 3.607 1.406 0.00 0.00 +0.043 C BRANCH 207 208 ATOM 208 C LIG 1 4.032 5.077 1.839 0.00 0.00 +0.123 C BRANCH 208 209 ATOM 209 C LIG 1 4.187 5.239 3.331 0.00 0.00 +0.305 C ATOM 210 O LIG 1 4.428 4.360 4.139 0.00 0.00 -0.251 OA BRANCH 209 211 ATOM 211 O LIG 1 4.019 6.515 3.719 0.00 0.00 -0.481 OA ATOM 212 H LIG 1 4.119 6.492 4.694 0.00 0.00 +0.295 HD ENDBRANCH 209 211 ENDBRANCH 208 209 ENDBRANCH 207 208 ENDBRANCH 1 207 TORSDOF 89