REMARK Name = BDB060472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.555 2.438 1.643 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.358 0.947 -0.311 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.031 2.123 0.314 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.243 2.909 -0.268 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.719 -0.045 0.314 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.404 1.032 -1.840 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 0.606 2.008 -2.310 0.00 0.00 -0.302 N ATOM 8 H LIG 1 1.530 1.949 -1.883 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 0.607 2.473 -3.618 0.00 0.00 +0.234 C ATOM 10 O LIG 1 0.024 1.865 -4.503 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 1.219 3.895 -3.774 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LIG 1 1.786 4.306 -5.053 0.00 0.00 -0.302 N ATOM 13 H LIG 1 1.595 5.280 -5.248 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.035 4.102 -5.559 0.00 0.00 +0.234 C ATOM 15 O LIG 1 3.487 5.002 -6.280 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 3.915 2.877 -5.220 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N LIG 1 4.700 2.967 -3.972 0.00 0.00 -0.302 N ATOM 18 H LIG 1 5.404 2.230 -3.900 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 5.162 4.217 -3.549 0.00 0.00 +0.234 C ATOM 20 O LIG 1 4.364 5.104 -3.273 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 6.662 4.349 -3.232 0.00 0.00 +0.168 C BRANCH 21 22 ATOM 22 N LIG 1 6.816 3.897 -1.834 0.00 0.00 -0.302 N ATOM 23 H LIG 1 6.604 4.640 -1.176 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 7.691 2.953 -1.326 0.00 0.00 +0.236 C ATOM 25 O LIG 1 8.350 2.169 -2.004 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 7.686 2.841 0.219 0.00 0.00 +0.187 C BRANCH 26 27 ATOM 27 N LIG 1 7.428 1.442 0.618 0.00 0.00 -0.300 N ATOM 28 H LIG 1 7.913 0.814 -0.023 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 6.167 0.967 0.824 0.00 0.00 +0.235 C ATOM 30 O LIG 1 5.879 0.356 1.861 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 5.141 1.101 -0.327 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 N LIG 1 4.362 -0.160 -0.397 0.00 0.00 -0.302 N ATOM 33 H LIG 1 3.676 -0.277 0.340 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 4.985 -1.304 -0.887 0.00 0.00 +0.234 C ATOM 35 O LIG 1 6.168 -1.293 -1.255 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 4.105 -2.571 -1.067 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 N LIG 1 4.976 -3.681 -1.443 0.00 0.00 -0.302 N ATOM 38 H LIG 1 5.961 -3.422 -1.558 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 4.560 -4.756 -2.179 0.00 0.00 +0.234 C ATOM 40 O LIG 1 3.398 -4.817 -2.626 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 5.533 -5.940 -2.340 0.00 0.00 +0.163 C BRANCH 41 42 ATOM 42 N LIG 1 4.664 -7.134 -2.447 0.00 0.00 -0.302 N ATOM 43 H LIG 1 3.672 -6.994 -2.258 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 5.059 -8.435 -2.229 0.00 0.00 +0.234 C ATOM 45 O LIG 1 6.242 -8.796 -2.138 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 3.882 -9.458 -2.278 0.00 0.00 +0.156 C ATOM 47 C LIG 1 3.788 -10.062 -3.666 0.00 0.00 +0.038 C BRANCH 46 48 ATOM 48 N LIG 1 2.674 -8.763 -1.777 0.00 0.00 -0.303 N ATOM 49 H LIG 1 2.784 -8.321 -0.864 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 1.382 -9.114 -2.112 0.00 0.00 +0.227 C ATOM 51 O LIG 1 1.065 -9.960 -2.940 0.00 0.00 -0.274 OA BRANCH 50 52 ATOM 52 C LIG 1 0.325 -8.280 -1.362 0.00 0.00 +0.174 C BRANCH 52 53 ATOM 53 N LIG 1 -0.957 -8.998 -1.226 0.00 0.00 -0.322 NA ATOM 54 H LIG 1 -1.287 -9.251 -2.174 0.00 0.00 +0.119 HD ATOM 55 H LIG 1 -0.767 -9.906 -0.793 0.00 0.00 +0.119 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 46 48 ENDBRANCH 44 46 ENDBRANCH 41 42 BRANCH 41 56 ATOM 56 C LIG 1 6.408 -5.761 -3.572 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 C LIG 1 7.543 -4.802 -3.381 0.00 0.00 -0.020 A ATOM 58 C LIG 1 8.042 -3.884 -4.362 0.00 0.00 +0.003 A ATOM 59 C LIG 1 9.064 -3.141 -3.762 0.00 0.00 +0.047 A ATOM 60 C LIG 1 9.761 -2.140 -4.443 0.00 0.00 +0.026 A ATOM 61 C LIG 1 9.410 -1.895 -5.776 0.00 0.00 +0.002 A ATOM 62 C LIG 1 8.430 -2.657 -6.412 0.00 0.00 +0.001 A ATOM 63 N LIG 1 9.198 -3.602 -2.482 0.00 0.00 -0.360 N ATOM 64 H LIG 1 9.893 -3.269 -1.831 0.00 0.00 +0.165 HD ATOM 65 C LIG 1 7.748 -3.652 -5.725 0.00 0.00 +0.010 A ATOM 66 C LIG 1 8.283 -4.589 -2.234 0.00 0.00 +0.087 A ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 67 ATOM 67 C LIG 1 3.248 -2.947 0.165 0.00 0.00 +0.043 C BRANCH 67 68 ATOM 68 C LIG 1 1.779 -3.239 -0.190 0.00 0.00 +0.123 C BRANCH 68 69 ATOM 69 C LIG 1 1.375 -4.673 0.060 0.00 0.00 +0.305 C ATOM 70 O LIG 1 0.712 -5.050 1.009 0.00 0.00 -0.251 OA BRANCH 69 71 ATOM 71 O LIG 1 1.833 -5.541 -0.851 0.00 0.00 -0.481 OA ATOM 72 H LIG 1 2.240 -5.165 -1.690 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 36 67 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 73 ATOM 73 C LIG 1 4.194 2.315 -0.214 0.00 0.00 +0.097 C BRANCH 73 74 ATOM 74 S LIG 1 4.125 3.192 1.385 0.00 0.00 -0.176 S ATOM 75 H LIG 1 3.651 4.380 0.910 0.00 0.00 +0.102 HD ENDBRANCH 73 74 ENDBRANCH 31 73 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 76 ATOM 76 C LIG 1 9.007 3.412 0.768 0.00 0.00 +0.141 C ATOM 77 C LIG 1 10.228 2.525 0.509 0.00 0.00 +0.040 C BRANCH 76 78 ATOM 78 O LIG 1 9.220 4.721 0.208 0.00 0.00 -0.390 OA ATOM 79 H LIG 1 10.173 4.927 0.295 0.00 0.00 +0.210 HD ENDBRANCH 76 78 ENDBRANCH 26 76 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 80 ATOM 80 C LIG 1 7.541 3.750 -4.326 0.00 0.00 +0.127 C BRANCH 80 81 ATOM 81 C LIG 1 8.528 4.821 -4.776 0.00 0.00 +0.213 C ATOM 82 O LIG 1 8.184 5.937 -5.173 0.00 0.00 -0.276 OA ATOM 83 N LIG 1 9.850 4.485 -4.652 0.00 0.00 -0.329 N ATOM 84 H LIG 1 10.143 3.499 -4.821 0.00 0.00 +0.145 HD ATOM 85 H LIG 1 10.497 5.199 -5.022 0.00 0.00 +0.145 HD ENDBRANCH 80 81 ENDBRANCH 21 80 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 86 ATOM 86 C LIG 1 3.174 1.547 -5.280 0.00 0.00 +0.032 C BRANCH 86 87 ATOM 87 C LIG 1 4.057 0.398 -5.766 0.00 0.00 +0.003 C BRANCH 87 88 ATOM 88 C LIG 1 3.534 -0.934 -5.222 0.00 0.00 +0.015 C BRANCH 88 89 ATOM 89 C LIG 1 4.414 -2.108 -5.657 0.00 0.00 +0.077 C BRANCH 89 90 ATOM 90 N LIG 1 4.204 -2.433 -7.062 0.00 0.00 -0.330 NA ATOM 91 H LIG 1 3.248 -2.748 -7.208 0.00 0.00 +0.118 HD ATOM 92 H LIG 1 4.808 -3.209 -7.344 0.00 0.00 +0.118 HD ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 16 86 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 93 ATOM 93 C LIG 1 0.108 4.915 -3.379 0.00 0.00 +0.043 C BRANCH 93 94 ATOM 94 C LIG 1 -1.260 4.905 -4.107 0.00 0.00 +0.123 C BRANCH 94 95 ATOM 95 C LIG 1 -1.434 4.001 -5.313 0.00 0.00 +0.305 C ATOM 96 O LIG 1 -0.689 3.817 -6.256 0.00 0.00 -0.251 OA BRANCH 95 97 ATOM 97 O LIG 1 -2.505 3.176 -5.104 0.00 0.00 -0.481 OA ATOM 98 H LIG 1 -2.350 2.416 -5.710 0.00 0.00 +0.295 HD ENDBRANCH 95 97 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 11 93 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 99 ATOM 99 C LIG 1 -0.351 -0.356 -2.521 0.00 0.00 +0.034 C BRANCH 99 101 ATOM 100 C LIG 1 -2.869 -0.653 -2.887 0.00 0.00 +0.007 C ATOM 101 C LIG 1 -1.600 -1.261 -2.275 0.00 0.00 -0.015 C ATOM 102 C LIG 1 -1.347 -2.641 -2.876 0.00 0.00 +0.007 C ENDBRANCH 99 101 ENDBRANCH 6 99 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 103 ATOM 103 C LIG 1 -1.266 3.797 1.457 0.00 0.00 +0.234 C ATOM 104 N LIG 1 -2.369 3.763 0.605 0.00 0.00 -0.302 N ATOM 105 H LIG 1 -2.054 3.958 -0.339 0.00 0.00 +0.150 HD ATOM 106 O LIG 1 -0.853 4.835 1.956 0.00 0.00 -0.274 OA BRANCH 104 107 ATOM 107 C LIG 1 -3.548 4.600 0.950 0.00 0.00 +0.168 C BRANCH 107 108 ATOM 108 C LIG 1 -4.801 4.143 0.160 0.00 0.00 +0.235 C ATOM 109 N LIG 1 -4.592 2.994 -0.583 0.00 0.00 -0.302 N ATOM 110 H LIG 1 -3.668 2.591 -0.508 0.00 0.00 +0.150 HD ATOM 111 O LIG 1 -5.895 4.679 0.333 0.00 0.00 -0.274 OA BRANCH 109 112 ATOM 112 C LIG 1 -5.638 2.229 -1.234 0.00 0.00 +0.159 C BRANCH 112 113 ATOM 113 C LIG 1 -6.116 2.891 -2.532 0.00 0.00 +0.234 C ATOM 114 N LIG 1 -5.378 2.491 -3.640 0.00 0.00 -0.302 N ATOM 115 H LIG 1 -4.520 1.973 -3.533 0.00 0.00 +0.150 HD ATOM 116 O LIG 1 -6.925 3.799 -2.582 0.00 0.00 -0.274 OA BRANCH 114 117 ATOM 117 C LIG 1 -6.080 2.273 -4.911 0.00 0.00 +0.159 C BRANCH 117 118 ATOM 118 C LIG 1 -5.351 1.107 -5.628 0.00 0.00 +0.234 C ATOM 119 N LIG 1 -6.144 0.388 -6.480 0.00 0.00 -0.303 N ATOM 120 H LIG 1 -7.165 0.417 -6.356 0.00 0.00 +0.149 HD ATOM 121 O LIG 1 -4.163 0.853 -5.458 0.00 0.00 -0.274 OA BRANCH 119 122 ATOM 122 C LIG 1 -5.636 -0.475 -7.531 0.00 0.00 +0.156 C ATOM 123 C LIG 1 -4.834 0.333 -8.544 0.00 0.00 +0.038 C BRANCH 122 124 ATOM 124 C LIG 1 -4.849 -1.762 -7.146 0.00 0.00 +0.233 C ATOM 125 N LIG 1 -5.124 -2.288 -5.896 0.00 0.00 -0.305 N ATOM 126 H LIG 1 -5.693 -1.763 -5.247 0.00 0.00 +0.149 HD ATOM 127 O LIG 1 -4.156 -2.361 -7.962 0.00 0.00 -0.274 OA BRANCH 125 128 ATOM 128 C LIG 1 -4.396 -3.464 -5.451 0.00 0.00 +0.200 C BRANCH 128 129 ATOM 129 C LIG 1 -5.076 -4.201 -4.292 0.00 0.00 +0.231 C ATOM 130 N LIG 1 -4.374 -5.291 -3.836 0.00 0.00 -0.305 N ATOM 131 H LIG 1 -3.497 -5.577 -4.308 0.00 0.00 +0.149 HD ATOM 132 O LIG 1 -6.143 -3.842 -3.787 0.00 0.00 -0.274 OA BRANCH 130 133 ATOM 133 C LIG 1 -4.874 -6.204 -2.837 0.00 0.00 +0.200 C BRANCH 133 134 ATOM 134 C LIG 1 -3.767 -7.137 -2.373 0.00 0.00 +0.231 C ATOM 135 N LIG 1 -3.010 -6.815 -1.287 0.00 0.00 -0.305 N ATOM 136 H LIG 1 -2.319 -7.531 -1.040 0.00 0.00 +0.149 HD ATOM 137 O LIG 1 -3.415 -8.094 -3.072 0.00 0.00 -0.274 OA BRANCH 135 138 ATOM 138 C LIG 1 -3.132 -5.693 -0.363 0.00 0.00 +0.200 C BRANCH 138 139 ATOM 139 C LIG 1 -2.985 -6.132 1.093 0.00 0.00 +0.231 C ATOM 140 N LIG 1 -2.908 -5.086 1.990 0.00 0.00 -0.305 N ATOM 141 H LIG 1 -2.832 -4.117 1.697 0.00 0.00 +0.149 HD ATOM 142 O LIG 1 -2.932 -7.310 1.441 0.00 0.00 -0.274 OA BRANCH 140 143 ATOM 143 C LIG 1 -2.764 -5.353 3.410 0.00 0.00 +0.200 C BRANCH 143 144 ATOM 144 C LIG 1 -2.068 -4.210 4.162 0.00 0.00 +0.231 C ATOM 145 N LIG 1 -1.642 -4.567 5.399 0.00 0.00 -0.303 N ATOM 146 H LIG 1 -1.854 -5.506 5.764 0.00 0.00 +0.149 HD ATOM 147 O LIG 1 -1.953 -3.079 3.675 0.00 0.00 -0.274 OA BRANCH 145 148 ATOM 148 C LIG 1 -0.883 -3.724 6.358 0.00 0.00 +0.159 C BRANCH 148 149 ATOM 149 C LIG 1 0.533 -4.340 6.532 0.00 0.00 +0.231 C ATOM 150 O LIG 1 1.409 -3.906 7.287 0.00 0.00 -0.274 OA ATOM 151 N LIG 1 0.812 -5.437 5.716 0.00 0.00 -0.328 N ATOM 152 H LIG 1 1.758 -5.782 5.830 0.00 0.00 +0.145 HD ATOM 153 H LIG 1 0.503 -5.344 4.747 0.00 0.00 +0.145 HD ENDBRANCH 148 149 BRANCH 148 154 ATOM 154 C LIG 1 -1.667 -3.728 7.664 0.00 0.00 +0.032 C BRANCH 154 155 ATOM 155 C LIG 1 -1.139 -2.976 8.869 0.00 0.00 +0.004 C BRANCH 155 156 ATOM 156 C LIG 1 -0.856 -1.503 8.601 0.00 0.00 +0.019 C BRANCH 156 157 ATOM 157 C LIG 1 -0.934 -0.668 9.892 0.00 0.00 +0.104 C BRANCH 157 158 ATOM 158 N LIG 1 -0.895 0.756 9.621 0.00 0.00 -0.311 N ATOM 159 H LIG 1 -0.886 1.026 8.630 0.00 0.00 +0.149 HD ATOM 160 C LIG 1 -1.476 1.635 10.519 0.00 0.00 +0.244 C ATOM 161 O LIG 1 -1.845 1.332 11.642 0.00 0.00 -0.270 OA BRANCH 160 162 ATOM 162 C LIG 1 -1.859 2.974 9.956 0.00 0.00 +0.037 A ATOM 163 C LIG 1 -3.071 3.551 10.403 0.00 0.00 +0.028 A ATOM 164 C LIG 1 -3.600 4.557 9.646 0.00 0.00 +0.067 A ATOM 165 C LIG 1 -4.869 5.256 9.769 0.00 0.00 +0.341 C ATOM 166 O LIG 1 -5.125 5.901 8.594 0.00 0.00 -0.440 OA ATOM 167 C LIG 1 -3.985 5.819 7.704 0.00 0.00 +0.196 C ATOM 168 C LIG 1 -4.324 4.989 6.469 0.00 0.00 +0.047 A ATOM 169 C LIG 1 -3.415 5.136 5.412 0.00 0.00 +0.140 A ATOM 170 C LIG 1 -3.272 4.105 4.493 0.00 0.00 +0.092 A ATOM 171 C LIG 1 -4.211 3.066 4.465 0.00 0.00 +0.120 A ATOM 172 C LIG 1 -5.274 3.044 5.370 0.00 0.00 +0.046 A ATOM 173 O LIG 1 -2.561 6.195 5.284 0.00 0.00 -0.455 OA ATOM 174 C LIG 1 -2.828 7.302 6.062 0.00 0.00 +0.140 A ATOM 175 C LIG 1 -2.408 8.544 5.573 0.00 0.00 +0.092 A ATOM 176 C LIG 1 -2.651 9.669 6.351 0.00 0.00 +0.120 A ATOM 177 C LIG 1 -3.250 9.582 7.603 0.00 0.00 +0.046 A ATOM 178 C LIG 1 -3.683 8.343 8.074 0.00 0.00 +0.015 A ATOM 179 C LIG 1 -5.281 3.965 6.409 0.00 0.00 +0.015 A ATOM 180 C LIG 1 -3.513 7.195 7.293 0.00 0.00 +0.047 A ATOM 181 O LIG 1 -5.515 5.342 10.788 0.00 0.00 -0.245 OA ATOM 182 C LIG 1 -2.975 5.020 8.501 0.00 0.00 +0.019 A ATOM 183 C LIG 1 -1.703 4.578 8.148 0.00 0.00 +0.010 A ATOM 184 C LIG 1 -1.156 3.525 8.879 0.00 0.00 +0.013 A BRANCH 176 185 ATOM 185 O LIG 1 -2.259 10.902 5.922 0.00 0.00 -0.507 OA ATOM 186 H LIG 1 -2.538 10.945 4.985 0.00 0.00 +0.292 HD ENDBRANCH 176 185 BRANCH 171 187 ATOM 187 O LIG 1 -4.083 2.210 3.434 0.00 0.00 -0.507 OA ATOM 188 H LIG 1 -4.791 1.522 3.360 0.00 0.00 +0.292 HD ENDBRANCH 171 187 ENDBRANCH 160 162 ENDBRANCH 157 158 ENDBRANCH 156 157 ENDBRANCH 155 156 ENDBRANCH 154 155 ENDBRANCH 148 154 ENDBRANCH 145 148 ENDBRANCH 143 144 ENDBRANCH 140 143 ENDBRANCH 138 139 ENDBRANCH 135 138 ENDBRANCH 133 134 ENDBRANCH 130 133 ENDBRANCH 128 129 ENDBRANCH 125 128 ENDBRANCH 122 124 ENDBRANCH 119 122 ENDBRANCH 117 118 BRANCH 117 189 ATOM 189 C LIG 1 -6.093 3.531 -5.790 0.00 0.00 +0.041 C BRANCH 189 190 ATOM 190 C LIG 1 -7.458 4.208 -5.858 0.00 0.00 +0.098 C BRANCH 190 191 ATOM 191 C LIG 1 -8.594 3.283 -6.237 0.00 0.00 +0.211 C ATOM 192 O LIG 1 -9.684 3.289 -5.672 0.00 0.00 -0.276 OA ATOM 193 N LIG 1 -8.335 2.426 -7.267 0.00 0.00 -0.329 N ATOM 194 H LIG 1 -9.145 1.907 -7.597 0.00 0.00 +0.145 HD ATOM 195 H LIG 1 -7.753 2.810 -8.009 0.00 0.00 +0.145 HD ENDBRANCH 190 191 ENDBRANCH 189 190 ENDBRANCH 117 189 ENDBRANCH 114 117 ENDBRANCH 112 113 BRANCH 112 196 ATOM 196 C LIG 1 -6.819 1.819 -0.347 0.00 0.00 +0.032 C BRANCH 196 197 ATOM 197 C LIG 1 -6.332 1.052 0.878 0.00 0.00 +0.003 C BRANCH 197 198 ATOM 198 C LIG 1 -7.450 0.377 1.678 0.00 0.00 +0.015 C BRANCH 198 199 ATOM 199 C LIG 1 -6.873 -0.658 2.643 0.00 0.00 +0.077 C BRANCH 199 200 ATOM 200 N LIG 1 -5.950 -0.034 3.586 0.00 0.00 -0.330 NA ATOM 201 H LIG 1 -6.472 0.358 4.362 0.00 0.00 +0.118 HD ATOM 202 H LIG 1 -5.343 -0.774 3.997 0.00 0.00 +0.118 HD ENDBRANCH 199 200 ENDBRANCH 198 199 ENDBRANCH 197 198 ENDBRANCH 196 197 ENDBRANCH 112 196 ENDBRANCH 109 112 ENDBRANCH 107 108 BRANCH 107 203 ATOM 203 C LIG 1 -3.301 6.110 0.985 0.00 0.00 +0.097 C BRANCH 203 204 ATOM 204 S LIG 1 -4.685 7.242 1.392 0.00 0.00 -0.176 S ATOM 205 H LIG 1 -5.646 6.616 0.669 0.00 0.00 +0.102 HD ENDBRANCH 203 204 ENDBRANCH 107 203 ENDBRANCH 104 107 ENDBRANCH 1 103 BRANCH 1 206 ATOM 206 C LIG 1 0.508 2.607 2.741 0.00 0.00 +0.069 C BRANCH 206 207 ATOM 207 C LIG 1 1.085 1.381 3.386 0.00 0.00 -0.020 A ATOM 208 C LIG 1 1.523 1.289 4.758 0.00 0.00 +0.003 A ATOM 209 C LIG 1 2.008 -0.004 4.962 0.00 0.00 +0.047 A ATOM 210 C LIG 1 2.576 -0.426 6.174 0.00 0.00 +0.026 A ATOM 211 C LIG 1 2.637 0.500 7.216 0.00 0.00 +0.002 A ATOM 212 C LIG 1 2.156 1.800 7.040 0.00 0.00 +0.001 A ATOM 213 N LIG 1 1.840 -0.690 3.774 0.00 0.00 -0.360 N ATOM 214 H LIG 1 2.088 -1.665 3.654 0.00 0.00 +0.165 HD ATOM 215 C LIG 1 1.606 2.205 5.828 0.00 0.00 +0.010 A ATOM 216 C LIG 1 1.333 0.145 2.818 0.00 0.00 +0.087 A ENDBRANCH 206 207 ENDBRANCH 1 206 TORSDOF 83