REMARK Name = BDB060281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.175 -5.419 -0.427 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 4.732 -6.073 0.801 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.784 -6.414 0.874 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 5.463 -6.261 1.944 0.00 0.00 +0.234 C ATOM 5 O LIG 1 4.917 -6.835 2.884 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 6.944 -5.814 1.962 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 7.048 -4.347 1.896 0.00 0.00 -0.302 N ATOM 8 H LIG 1 6.305 -3.804 2.359 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 8.024 -3.711 1.164 0.00 0.00 +0.234 C ATOM 10 O LIG 1 8.776 -4.323 0.403 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 8.093 -2.168 1.276 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LIG 1 7.008 -1.573 0.497 0.00 0.00 -0.302 N ATOM 13 H LIG 1 6.465 -2.217 -0.077 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 7.121 -0.286 0.006 0.00 0.00 +0.234 C ATOM 15 O LIG 1 7.814 0.575 0.545 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 6.465 -0.073 -1.385 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N LIG 1 6.165 1.349 -1.582 0.00 0.00 -0.302 N ATOM 18 H LIG 1 7.004 1.904 -1.430 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 5.534 1.804 -2.718 0.00 0.00 +0.234 C ATOM 20 O LIG 1 6.167 2.541 -3.475 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 4.044 1.406 -2.946 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 N LIG 1 3.081 2.431 -2.509 0.00 0.00 -0.302 N ATOM 23 H LIG 1 2.158 2.104 -2.232 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 3.095 3.701 -3.061 0.00 0.00 +0.234 C ATOM 25 O LIG 1 4.090 4.418 -3.077 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 1.739 4.159 -3.641 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 N LIG 1 0.929 4.833 -2.635 0.00 0.00 -0.302 N ATOM 28 H LIG 1 1.404 5.590 -2.153 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -0.393 5.152 -2.872 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -0.757 6.306 -2.651 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.283 4.098 -3.595 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -1.240 2.775 -2.966 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -1.196 1.962 -3.570 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -1.760 2.587 -1.696 0.00 0.00 +0.231 C ATOM 35 O LIG 1 -1.985 3.509 -0.923 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.084 1.119 -1.367 0.00 0.00 +0.200 C BRANCH 36 37 ATOM 37 N LIG 1 -2.664 1.021 -0.039 0.00 0.00 -0.305 N ATOM 38 H LIG 1 -2.155 1.523 0.689 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -4.024 0.937 0.179 0.00 0.00 +0.231 C ATOM 40 O LIG 1 -4.842 0.624 -0.683 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.436 1.117 1.664 0.00 0.00 +0.142 C BRANCH 41 42 ATOM 42 N LIG 1 -3.239 1.269 2.513 0.00 0.00 -0.320 NA ATOM 43 H LIG 1 -3.536 1.373 3.479 0.00 0.00 +0.119 HD ATOM 44 H LIG 1 -2.702 0.393 2.488 0.00 0.00 +0.119 HD ENDBRANCH 41 42 BRANCH 41 45 ATOM 45 C LIG 1 -5.381 2.309 1.864 0.00 0.00 +0.063 C BRANCH 45 46 ATOM 46 C LIG 1 -6.216 2.221 3.127 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -7.512 1.688 3.090 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -8.287 1.596 4.248 0.00 0.00 +0.045 A ATOM 49 C LIG 1 -7.760 2.025 5.456 0.00 0.00 +0.117 A ATOM 50 C LIG 1 -6.491 2.576 5.519 0.00 0.00 +0.045 A ATOM 51 C LIG 1 -5.720 2.666 4.362 0.00 0.00 +0.007 A BRANCH 49 52 ATOM 52 O LIG 1 -8.471 1.906 6.609 0.00 0.00 -0.507 OA ATOM 53 H LIG 1 -8.855 1.001 6.632 0.00 0.00 +0.292 HD ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 54 ATOM 54 C LIG 1 -2.729 4.581 -3.856 0.00 0.00 +0.033 C BRANCH 54 55 ATOM 55 C LIG 1 -3.197 4.295 -5.291 0.00 0.00 +0.023 C BRANCH 55 56 ATOM 56 C LIG 1 -3.346 2.808 -5.605 0.00 0.00 +0.115 C BRANCH 56 57 ATOM 57 N LIG 1 -3.293 2.600 -7.042 0.00 0.00 -0.356 N ATOM 58 H LIG 1 -4.000 3.126 -7.546 0.00 0.00 +0.162 HD BRANCH 57 59 ATOM 59 C LIG 1 -3.113 1.361 -7.551 0.00 0.00 +0.188 C ATOM 60 N LIG 1 -2.837 0.312 -6.863 0.00 0.00 -0.269 NA ATOM 61 H LIG 1 -2.787 -0.497 -7.486 0.00 0.00 +0.190 HD BRANCH 59 62 ATOM 62 N LIG 1 -3.249 1.360 -8.893 0.00 0.00 -0.370 N ATOM 63 H LIG 1 -2.802 2.167 -9.312 0.00 0.00 +0.159 HD ATOM 64 H LIG 1 -2.915 0.514 -9.340 0.00 0.00 +0.159 HD ENDBRANCH 59 62 ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 31 54 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 65 ATOM 65 C LIG 1 1.952 5.084 -4.861 0.00 0.00 +0.032 C BRANCH 65 66 ATOM 66 C LIG 1 2.653 4.368 -6.021 0.00 0.00 +0.003 C BRANCH 66 67 ATOM 67 C LIG 1 2.702 5.227 -7.287 0.00 0.00 +0.015 C BRANCH 67 68 ATOM 68 C LIG 1 3.519 4.595 -8.418 0.00 0.00 +0.077 C BRANCH 68 69 ATOM 69 N LIG 1 3.010 3.287 -8.824 0.00 0.00 -0.330 NA ATOM 70 H LIG 1 3.137 2.623 -8.062 0.00 0.00 +0.118 HD ATOM 71 H LIG 1 3.598 2.937 -9.584 0.00 0.00 +0.118 HD ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 26 65 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 72 ATOM 72 C LIG 1 3.849 1.023 -4.429 0.00 0.00 +0.032 C BRANCH 72 73 ATOM 73 C LIG 1 2.439 0.620 -4.880 0.00 0.00 +0.003 C BRANCH 73 74 ATOM 74 C LIG 1 1.752 -0.442 -4.022 0.00 0.00 +0.015 C BRANCH 74 75 ATOM 75 C LIG 1 0.371 -0.775 -4.598 0.00 0.00 +0.077 C BRANCH 75 76 ATOM 76 N LIG 1 -0.329 -1.703 -3.724 0.00 0.00 -0.330 NA ATOM 77 H LIG 1 -1.244 -1.918 -4.132 0.00 0.00 +0.118 HD ATOM 78 H LIG 1 0.164 -2.596 -3.722 0.00 0.00 +0.118 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 21 72 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 79 ATOM 79 C LIG 1 7.539 -0.575 -2.388 0.00 0.00 +0.033 C BRANCH 79 80 ATOM 80 C LIG 1 7.089 -0.929 -3.805 0.00 0.00 +0.023 C BRANCH 80 81 ATOM 81 C LIG 1 6.087 -2.078 -3.848 0.00 0.00 +0.115 C BRANCH 81 82 ATOM 82 N LIG 1 6.049 -2.627 -5.194 0.00 0.00 -0.356 N ATOM 83 H LIG 1 6.972 -2.979 -5.456 0.00 0.00 +0.162 HD BRANCH 82 84 ATOM 84 C LIG 1 5.059 -3.465 -5.575 0.00 0.00 +0.188 C ATOM 85 N LIG 1 3.971 -3.713 -4.942 0.00 0.00 -0.269 NA ATOM 86 H LIG 1 3.457 -4.372 -5.538 0.00 0.00 +0.190 HD BRANCH 84 87 ATOM 87 N LIG 1 5.309 -4.028 -6.777 0.00 0.00 -0.370 N ATOM 88 H LIG 1 6.161 -4.588 -6.733 0.00 0.00 +0.159 HD ATOM 89 H LIG 1 5.580 -3.284 -7.414 0.00 0.00 +0.159 HD ENDBRANCH 84 87 ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 16 79 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 90 ATOM 90 C LIG 1 8.309 -1.713 2.732 0.00 0.00 +0.033 C BRANCH 90 91 ATOM 91 C LIG 1 7.260 -0.794 3.361 0.00 0.00 +0.023 C BRANCH 91 92 ATOM 92 C LIG 1 6.881 -1.206 4.788 0.00 0.00 +0.115 C BRANCH 92 93 ATOM 93 N LIG 1 6.062 -2.423 4.787 0.00 0.00 -0.356 N ATOM 94 H LIG 1 6.635 -3.236 4.593 0.00 0.00 +0.162 HD BRANCH 93 95 ATOM 95 C LIG 1 4.937 -2.465 4.045 0.00 0.00 +0.188 C ATOM 96 N LIG 1 4.791 -3.322 3.094 0.00 0.00 -0.269 NA ATOM 97 H LIG 1 3.869 -3.119 2.674 0.00 0.00 +0.190 HD BRANCH 95 98 ATOM 98 N LIG 1 4.019 -1.529 4.333 0.00 0.00 -0.370 N ATOM 99 H LIG 1 3.125 -1.652 3.861 0.00 0.00 +0.159 HD ATOM 100 H LIG 1 3.912 -1.377 5.329 0.00 0.00 +0.159 HD ENDBRANCH 95 98 ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 11 90 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 101 ATOM 101 C LIG 1 7.730 -6.342 3.175 0.00 0.00 +0.041 C BRANCH 101 102 ATOM 102 C LIG 1 7.739 -7.862 3.395 0.00 0.00 +0.098 C BRANCH 102 103 ATOM 103 C LIG 1 8.147 -8.705 2.203 0.00 0.00 +0.211 C ATOM 104 O LIG 1 8.016 -8.377 1.030 0.00 0.00 -0.276 OA ATOM 105 N LIG 1 8.613 -9.949 2.518 0.00 0.00 -0.329 N ATOM 106 H LIG 1 8.959 -10.503 1.746 0.00 0.00 +0.145 HD ATOM 107 H LIG 1 8.918 -10.187 3.455 0.00 0.00 +0.145 HD ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 6 101 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 110 ATOM 108 N LIG 1 3.303 -3.832 -0.097 0.00 0.00 -0.302 N ATOM 109 H LIG 1 2.985 -4.424 0.658 0.00 0.00 +0.150 HD ATOM 110 C LIG 1 4.610 -3.984 -0.500 0.00 0.00 +0.234 C ATOM 111 O LIG 1 5.248 -3.065 -1.017 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 C LIG 1 2.564 -2.604 -0.373 0.00 0.00 +0.159 C BRANCH 112 115 ATOM 113 N LIG 1 2.406 -0.324 0.477 0.00 0.00 -0.302 N ATOM 114 H LIG 1 2.304 -0.079 -0.505 0.00 0.00 +0.150 HD ATOM 115 C LIG 1 2.496 -1.647 0.833 0.00 0.00 +0.234 C ATOM 116 O LIG 1 2.454 -2.046 2.000 0.00 0.00 -0.274 OA BRANCH 113 117 ATOM 117 C LIG 1 2.171 0.781 1.409 0.00 0.00 +0.159 C BRANCH 117 120 ATOM 118 N LIG 1 -0.130 1.740 1.690 0.00 0.00 -0.302 N ATOM 119 H LIG 1 -0.274 0.951 2.326 0.00 0.00 +0.150 HD ATOM 120 C LIG 1 0.946 1.532 0.842 0.00 0.00 +0.234 C ATOM 121 O LIG 1 0.891 1.831 -0.355 0.00 0.00 -0.274 OA BRANCH 118 145 ATOM 122 C LIG 1 -7.949 -0.114 -0.649 0.00 0.00 +0.187 C ATOM 123 C LIG 1 -7.336 -1.323 -1.377 0.00 0.00 +0.236 C ATOM 124 O LIG 1 -7.361 -1.411 -2.610 0.00 0.00 -0.274 OA ATOM 125 N LIG 1 -6.812 -2.354 -0.652 0.00 0.00 -0.305 N ATOM 126 H LIG 1 -6.430 -3.107 -1.220 0.00 0.00 +0.149 HD ATOM 127 C LIG 1 -6.499 -2.412 0.769 0.00 0.00 +0.200 C ATOM 128 C LIG 1 -6.105 -3.844 1.141 0.00 0.00 +0.231 C ATOM 129 O LIG 1 -6.026 -4.736 0.293 0.00 0.00 -0.274 OA ATOM 130 N LIG 1 -5.814 -4.149 2.437 0.00 0.00 -0.303 N ATOM 131 H LIG 1 -5.555 -5.129 2.566 0.00 0.00 +0.149 HD ATOM 132 C LIG 1 -5.793 -3.309 3.639 0.00 0.00 +0.159 C ATOM 133 C LIG 1 -4.966 -4.099 4.683 0.00 0.00 +0.234 C ATOM 134 O LIG 1 -4.803 -5.319 4.598 0.00 0.00 -0.274 OA ATOM 135 N LIG 1 -4.529 -3.472 5.821 0.00 0.00 -0.302 N ATOM 136 H LIG 1 -4.316 -4.246 6.447 0.00 0.00 +0.150 HD ATOM 137 C LIG 1 -3.312 -2.606 5.794 0.00 0.00 +0.164 C ATOM 138 C LIG 1 -3.629 -1.124 5.572 0.00 0.00 +0.090 C ATOM 139 C LIG 1 -2.430 -0.299 5.244 0.00 0.00 +0.085 A ATOM 140 N LIG 1 -1.527 -0.697 4.287 0.00 0.00 -0.134 NA ATOM 141 N LIG 1 -0.616 0.252 4.146 0.00 0.00 -0.065 NA ATOM 142 N LIG 1 -0.957 1.269 4.965 0.00 0.00 -0.251 N ATOM 143 C LIG 1 -0.198 2.493 5.025 0.00 0.00 +0.147 C ATOM 144 C LIG 1 0.532 2.978 3.760 0.00 0.00 +0.055 C ATOM 145 C LIG 1 -0.289 3.011 2.448 0.00 0.00 +0.161 C ATOM 146 C LIG 1 0.130 4.254 1.636 0.00 0.00 +0.234 C ATOM 147 O LIG 1 1.307 4.404 1.296 0.00 0.00 -0.274 OA ATOM 148 N LIG 1 -0.738 5.238 1.299 0.00 0.00 -0.302 N ATOM 149 H LIG 1 -0.297 5.916 0.672 0.00 0.00 +0.150 HD ATOM 150 C LIG 1 -2.194 5.455 1.461 0.00 0.00 +0.170 C ATOM 151 C LIG 1 -2.554 6.428 0.316 0.00 0.00 +0.237 C ATOM 152 O LIG 1 -1.674 7.225 -0.053 0.00 0.00 -0.274 OA ATOM 153 N LIG 1 -3.834 6.575 -0.165 0.00 0.00 -0.286 N ATOM 154 C LIG 1 -5.122 5.984 0.236 0.00 0.00 +0.165 C ATOM 155 C LIG 1 -6.059 7.183 0.030 0.00 0.00 +0.070 C ATOM 156 C LIG 1 -5.558 7.775 -1.282 0.00 0.00 +0.186 C ATOM 157 F LIG 1 -6.042 7.037 -2.316 0.00 0.00 -0.244 F ATOM 158 C LIG 1 -5.512 4.726 -0.608 0.00 0.00 +0.234 C ATOM 159 O LIG 1 -4.700 3.845 -0.865 0.00 0.00 -0.274 OA ATOM 160 N LIG 1 -6.827 4.615 -1.000 0.00 0.00 -0.302 N ATOM 161 H LIG 1 -7.536 5.050 -0.418 0.00 0.00 +0.150 HD ATOM 162 C LIG 1 -7.348 3.549 -1.867 0.00 0.00 +0.159 C ATOM 163 C LIG 1 -7.825 2.371 -0.987 0.00 0.00 +0.234 C ATOM 164 O LIG 1 -8.495 2.593 0.030 0.00 0.00 -0.274 OA ATOM 165 C LIG 1 -4.050 7.603 -1.185 0.00 0.00 +0.145 C ATOM 166 C LIG 1 -2.070 0.950 5.695 0.00 0.00 +0.133 A ATOM 167 N LIG 1 -7.537 1.096 -1.399 0.00 0.00 -0.300 N ATOM 168 H LIG 1 -6.625 0.982 -1.832 0.00 0.00 +0.150 HD BRANCH 137 169 ATOM 169 C LIG 1 -2.633 -2.751 7.177 0.00 0.00 +0.231 C ATOM 170 O LIG 1 -1.435 -2.590 7.381 0.00 0.00 -0.274 OA ATOM 171 N LIG 1 -3.489 -2.988 8.224 0.00 0.00 -0.328 N ATOM 172 H LIG 1 -3.098 -2.978 9.162 0.00 0.00 +0.145 HD ATOM 173 H LIG 1 -4.486 -2.842 8.126 0.00 0.00 +0.145 HD ENDBRANCH 137 169 BRANCH 122 175 ATOM 174 C LIG 1 -10.026 -1.657 -0.350 0.00 0.00 +0.040 C ATOM 175 C LIG 1 -9.496 -0.241 -0.557 0.00 0.00 +0.141 C BRANCH 175 176 ATOM 176 O LIG 1 -9.991 0.513 0.564 0.00 0.00 -0.390 OA ATOM 177 H LIG 1 -9.619 1.421 0.475 0.00 0.00 +0.210 HD ENDBRANCH 175 176 ENDBRANCH 122 175 BRANCH 150 178 ATOM 178 C LIG 1 -2.449 6.229 2.756 0.00 0.00 +0.152 C BRANCH 178 179 ATOM 179 C LIG 1 -3.176 5.404 3.767 0.00 0.00 +0.307 C ATOM 180 O LIG 1 -2.671 4.464 4.364 0.00 0.00 -0.251 OA BRANCH 179 181 ATOM 181 O LIG 1 -4.443 5.802 4.002 0.00 0.00 -0.481 OA ATOM 182 H LIG 1 -4.732 6.613 3.541 0.00 0.00 +0.295 HD ENDBRANCH 179 181 ENDBRANCH 178 179 ENDBRANCH 150 178 BRANCH 162 183 ATOM 183 C LIG 1 -6.459 3.237 -3.086 0.00 0.00 +0.043 C BRANCH 183 184 ATOM 184 C LIG 1 -7.256 2.682 -4.271 0.00 0.00 +0.123 C BRANCH 184 185 ATOM 185 C LIG 1 -8.012 3.779 -4.965 0.00 0.00 +0.305 C ATOM 186 O LIG 1 -9.082 4.246 -4.613 0.00 0.00 -0.251 OA BRANCH 185 187 ATOM 187 O LIG 1 -7.347 4.295 -6.015 0.00 0.00 -0.481 OA ATOM 188 H LIG 1 -7.935 5.022 -6.318 0.00 0.00 +0.295 HD ENDBRANCH 185 187 ENDBRANCH 184 185 ENDBRANCH 183 184 ENDBRANCH 162 183 BRANCH 132 189 ATOM 189 C LIG 1 -7.224 -3.101 4.174 0.00 0.00 +0.043 C BRANCH 189 190 ATOM 190 C LIG 1 -7.351 -1.876 5.077 0.00 0.00 +0.123 C BRANCH 190 191 ATOM 191 C LIG 1 -8.735 -1.640 5.630 0.00 0.00 +0.305 C ATOM 192 O LIG 1 -9.014 -0.774 6.448 0.00 0.00 -0.251 OA BRANCH 191 193 ATOM 193 O LIG 1 -9.683 -2.456 5.146 0.00 0.00 -0.481 OA ATOM 194 H LIG 1 -10.513 -2.172 5.580 0.00 0.00 +0.295 HD ENDBRANCH 191 193 ENDBRANCH 190 191 ENDBRANCH 189 190 ENDBRANCH 132 189 ENDBRANCH 118 145 ENDBRANCH 117 120 BRANCH 117 195 ATOM 195 C LIG 1 3.379 1.729 1.419 0.00 0.00 +0.033 C BRANCH 195 196 ATOM 196 C LIG 1 4.180 1.643 2.717 0.00 0.00 +0.023 C BRANCH 196 197 ATOM 197 C LIG 1 5.273 2.720 2.772 0.00 0.00 +0.115 C BRANCH 197 198 ATOM 198 N LIG 1 5.889 2.707 4.098 0.00 0.00 -0.356 N ATOM 199 H LIG 1 6.112 1.760 4.372 0.00 0.00 +0.162 HD BRANCH 198 200 ATOM 200 C LIG 1 6.990 3.452 4.355 0.00 0.00 +0.188 C ATOM 201 N LIG 1 7.998 2.930 4.955 0.00 0.00 -0.269 NA ATOM 202 H LIG 1 8.721 3.644 5.053 0.00 0.00 +0.190 HD BRANCH 200 203 ATOM 203 N LIG 1 6.913 4.743 3.974 0.00 0.00 -0.370 N ATOM 204 H LIG 1 6.003 5.143 4.183 0.00 0.00 +0.159 HD ATOM 205 H LIG 1 7.657 5.337 4.307 0.00 0.00 +0.159 HD ENDBRANCH 200 203 ENDBRANCH 198 200 ENDBRANCH 197 198 ENDBRANCH 196 197 ENDBRANCH 195 196 ENDBRANCH 117 195 ENDBRANCH 113 117 ENDBRANCH 112 115 BRANCH 112 206 ATOM 206 C LIG 1 1.158 -2.924 -0.887 0.00 0.00 +0.033 C BRANCH 206 207 ATOM 207 C LIG 1 0.239 -3.603 0.142 0.00 0.00 +0.023 C BRANCH 207 208 ATOM 208 C LIG 1 -0.864 -4.413 -0.537 0.00 0.00 +0.115 C BRANCH 208 209 ATOM 209 N LIG 1 -0.274 -5.598 -1.145 0.00 0.00 -0.356 N ATOM 210 H LIG 1 0.216 -6.183 -0.479 0.00 0.00 +0.162 HD BRANCH 209 211 ATOM 211 C LIG 1 -0.970 -6.341 -2.037 0.00 0.00 +0.188 C ATOM 212 N LIG 1 -2.140 -6.058 -2.470 0.00 0.00 -0.269 NA ATOM 213 H LIG 1 -2.460 -6.778 -3.119 0.00 0.00 +0.190 HD BRANCH 211 214 ATOM 214 N LIG 1 -0.263 -7.423 -2.417 0.00 0.00 -0.370 N ATOM 215 H LIG 1 -0.639 -7.911 -3.223 0.00 0.00 +0.159 HD ATOM 216 H LIG 1 0.717 -7.200 -2.562 0.00 0.00 +0.159 HD ENDBRANCH 211 214 ENDBRANCH 209 211 ENDBRANCH 208 209 ENDBRANCH 207 208 ENDBRANCH 206 207 ENDBRANCH 112 206 ENDBRANCH 108 112 ENDBRANCH 1 110 BRANCH 1 217 ATOM 217 C LIG 1 4.758 -6.261 -1.646 0.00 0.00 +0.033 C BRANCH 217 218 ATOM 218 C LIG 1 5.650 -6.010 -2.869 0.00 0.00 +0.023 C BRANCH 218 219 ATOM 219 C LIG 1 7.051 -6.619 -2.735 0.00 0.00 +0.115 C BRANCH 219 220 ATOM 220 N LIG 1 7.946 -6.080 -3.748 0.00 0.00 -0.356 N ATOM 221 H LIG 1 7.722 -6.390 -4.690 0.00 0.00 +0.162 HD BRANCH 220 222 ATOM 222 C LIG 1 8.447 -4.832 -3.778 0.00 0.00 +0.188 C ATOM 223 N LIG 1 8.662 -4.242 -4.906 0.00 0.00 -0.269 NA ATOM 224 H LIG 1 9.087 -3.335 -4.699 0.00 0.00 +0.190 HD BRANCH 222 225 ATOM 225 N LIG 1 8.732 -4.257 -2.595 0.00 0.00 -0.370 N ATOM 226 H LIG 1 8.864 -4.888 -1.806 0.00 0.00 +0.159 HD ATOM 227 H LIG 1 9.454 -3.544 -2.592 0.00 0.00 +0.159 HD ENDBRANCH 222 225 ENDBRANCH 220 222 ENDBRANCH 219 220 ENDBRANCH 218 219 ENDBRANCH 217 218 ENDBRANCH 1 217 TORSDOF 89