REMARK Name = BDB060466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.546 3.263 -3.756 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.706 3.146 -5.060 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.221 2.829 -6.136 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.334 3.103 -4.995 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.104 2.474 -5.766 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.606 4.256 -5.160 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.023 4.971 -3.856 0.00 0.00 +0.234 C ATOM 8 O LIG 1 0.217 5.257 -2.964 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.326 5.240 -3.556 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.345 5.648 -2.630 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 3.401 5.781 -4.417 0.00 0.00 +0.169 C ATOM 12 C LIG 1 4.702 5.984 -3.597 0.00 0.00 +0.101 C ATOM 13 S LIG 1 4.893 7.602 -2.769 0.00 0.00 -0.154 S ATOM 14 C LIG 1 3.796 7.481 -1.324 0.00 0.00 +0.104 C ATOM 15 C LIG 1 4.008 6.342 -0.353 0.00 0.00 -0.038 A ATOM 16 C LIG 1 2.900 5.846 0.340 0.00 0.00 +0.005 A ATOM 17 C LIG 1 3.047 4.895 1.369 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.308 4.401 1.740 0.00 0.00 -0.018 A ATOM 19 C LIG 1 5.417 4.908 1.043 0.00 0.00 +0.009 A ATOM 20 C LIG 1 4.445 3.401 2.825 0.00 0.00 -0.018 A ATOM 21 C LIG 1 5.345 2.326 2.742 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.447 1.361 3.764 0.00 0.00 +0.005 A ATOM 23 C LIG 1 4.665 1.461 4.920 0.00 0.00 -0.038 A ATOM 24 C LIG 1 3.780 2.540 5.026 0.00 0.00 +0.005 A ATOM 25 C LIG 1 4.824 0.478 6.055 0.00 0.00 +0.104 C ATOM 26 S LIG 1 3.299 -0.470 6.392 0.00 0.00 -0.154 S ATOM 27 C LIG 1 3.762 -2.086 5.659 0.00 0.00 +0.101 C ATOM 28 C LIG 1 2.535 -2.783 5.018 0.00 0.00 +0.169 C ATOM 29 C LIG 1 2.600 -2.526 3.504 0.00 0.00 +0.235 C ATOM 30 O LIG 1 2.097 -1.548 2.968 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 3.389 -3.409 2.803 0.00 0.00 -0.300 N ATOM 32 H LIG 1 2.835 -3.770 2.015 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 4.638 -2.904 2.196 0.00 0.00 +0.187 C ATOM 34 C LIG 1 4.534 -2.981 0.656 0.00 0.00 +0.236 C ATOM 35 O LIG 1 5.481 -3.253 -0.073 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 3.301 -2.672 0.119 0.00 0.00 -0.302 N ATOM 37 H LIG 1 3.191 -3.147 -0.778 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 2.894 -1.250 -0.042 0.00 0.00 +0.168 C ATOM 39 C LIG 1 1.410 -1.270 -0.471 0.00 0.00 +0.234 C ATOM 40 O LIG 1 1.004 -2.181 -1.212 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 0.485 -0.322 -0.201 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -0.400 -0.600 -0.608 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 0.429 1.051 0.342 0.00 0.00 +0.159 C ATOM 44 C LIG 1 0.829 2.107 -0.726 0.00 0.00 +0.234 C ATOM 45 O LIG 1 1.667 1.863 -1.595 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 0.305 3.369 -0.687 0.00 0.00 -0.302 N ATOM 47 H LIG 1 0.619 3.898 -1.500 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -1.057 3.716 -0.248 0.00 0.00 +0.159 C ATOM 49 C LIG 1 -2.063 3.216 -1.310 0.00 0.00 +0.234 C ATOM 50 O LIG 1 -3.131 2.706 -0.995 0.00 0.00 -0.274 OA ATOM 51 C LIG 1 3.672 3.487 3.999 0.00 0.00 +0.009 A ATOM 52 C LIG 1 5.271 5.872 0.027 0.00 0.00 +0.005 A ATOM 53 N LIG 1 -1.707 3.524 -2.602 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -0.942 4.171 -2.755 0.00 0.00 +0.150 HD ENDROOT BRANCH 28 55 ATOM 55 N LIG 1 2.513 -4.233 5.347 0.00 0.00 -0.302 N ATOM 56 H LIG 1 2.663 -4.306 6.347 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 1.319 -4.906 5.137 0.00 0.00 +0.234 C ATOM 58 O LIG 1 0.526 -5.004 6.071 0.00 0.00 -0.274 OA BRANCH 57 59 ATOM 59 C LIG 1 1.051 -5.459 3.721 0.00 0.00 +0.159 C BRANCH 59 60 ATOM 60 N LIG 1 2.131 -6.391 3.371 0.00 0.00 -0.302 N ATOM 61 H LIG 1 2.405 -7.065 4.079 0.00 0.00 +0.150 HD ATOM 62 C LIG 1 2.708 -6.445 2.112 0.00 0.00 +0.234 C ATOM 63 O LIG 1 2.562 -5.557 1.281 0.00 0.00 -0.274 OA BRANCH 62 64 ATOM 64 C LIG 1 3.619 -7.676 1.925 0.00 0.00 +0.163 C BRANCH 64 65 ATOM 65 N LIG 1 2.820 -8.888 2.132 0.00 0.00 -0.302 N ATOM 66 H LIG 1 1.861 -8.858 1.792 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 3.077 -9.993 2.882 0.00 0.00 +0.234 C ATOM 68 O LIG 1 2.136 -10.731 3.174 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 4.464 -10.180 3.530 0.00 0.00 +0.156 C ATOM 70 C LIG 1 4.868 -11.649 3.500 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 N LIG 1 4.333 -9.708 4.915 0.00 0.00 -0.303 N ATOM 72 H LIG 1 3.394 -9.875 5.261 0.00 0.00 +0.149 HD ATOM 73 C LIG 1 4.688 -8.409 5.191 0.00 0.00 +0.227 C ATOM 74 O LIG 1 3.815 -7.592 5.482 0.00 0.00 -0.274 OA BRANCH 73 75 ATOM 75 C LIG 1 6.173 -8.057 5.028 0.00 0.00 +0.174 C BRANCH 75 76 ATOM 76 N LIG 1 6.563 -7.057 6.028 0.00 0.00 -0.322 NA ATOM 77 H LIG 1 6.009 -6.211 5.872 0.00 0.00 +0.119 HD ATOM 78 H LIG 1 7.534 -6.793 5.886 0.00 0.00 +0.119 HD ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 64 65 BRANCH 64 79 ATOM 79 C LIG 1 4.473 -7.675 0.653 0.00 0.00 +0.069 C BRANCH 79 80 ATOM 80 C LIG 1 3.790 -7.855 -0.670 0.00 0.00 -0.020 A ATOM 81 C LIG 1 3.955 -7.009 -1.822 0.00 0.00 +0.003 A ATOM 82 C LIG 1 3.255 -7.590 -2.880 0.00 0.00 +0.047 A ATOM 83 C LIG 1 3.241 -7.048 -4.173 0.00 0.00 +0.026 A ATOM 84 C LIG 1 3.962 -5.867 -4.393 0.00 0.00 +0.002 A ATOM 85 C LIG 1 4.668 -5.261 -3.361 0.00 0.00 +0.001 A ATOM 86 N LIG 1 2.657 -8.727 -2.393 0.00 0.00 -0.360 N ATOM 87 H LIG 1 2.103 -9.365 -2.946 0.00 0.00 +0.165 HD ATOM 88 C LIG 1 4.676 -5.827 -2.080 0.00 0.00 +0.010 A ATOM 89 C LIG 1 3.001 -8.911 -1.079 0.00 0.00 +0.087 A ENDBRANCH 79 80 ENDBRANCH 64 79 ENDBRANCH 62 64 ENDBRANCH 59 60 BRANCH 59 90 ATOM 90 C LIG 1 -0.281 -6.203 3.606 0.00 0.00 +0.043 C BRANCH 90 91 ATOM 91 C LIG 1 -1.492 -5.261 3.557 0.00 0.00 +0.123 C BRANCH 91 92 ATOM 92 C LIG 1 -2.515 -5.754 2.566 0.00 0.00 +0.305 C ATOM 93 O LIG 1 -2.769 -6.925 2.317 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 -3.146 -4.739 1.946 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 -3.774 -5.177 1.307 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 59 90 ENDBRANCH 57 59 ENDBRANCH 28 55 BRANCH 11 96 ATOM 96 C LIG 1 3.729 4.831 -5.574 0.00 0.00 +0.235 C ATOM 97 N LIG 1 4.126 3.570 -5.202 0.00 0.00 -0.302 N ATOM 98 H LIG 1 4.115 3.286 -4.226 0.00 0.00 +0.150 HD ATOM 99 O LIG 1 3.576 5.155 -6.744 0.00 0.00 -0.274 OA BRANCH 97 100 ATOM 100 C LIG 1 4.389 2.521 -6.187 0.00 0.00 +0.159 C BRANCH 100 101 ATOM 101 C LIG 1 3.986 1.224 -5.466 0.00 0.00 +0.234 C ATOM 102 N LIG 1 3.168 0.374 -6.175 0.00 0.00 -0.302 N ATOM 103 H LIG 1 3.006 0.535 -7.168 0.00 0.00 +0.150 HD ATOM 104 O LIG 1 4.293 1.050 -4.287 0.00 0.00 -0.274 OA BRANCH 102 105 ATOM 105 C LIG 1 2.858 -0.975 -5.712 0.00 0.00 +0.159 C BRANCH 105 106 ATOM 106 C LIG 1 2.269 -1.786 -6.886 0.00 0.00 +0.234 C ATOM 107 N LIG 1 2.071 -3.119 -6.611 0.00 0.00 -0.303 N ATOM 108 H LIG 1 2.230 -3.460 -5.669 0.00 0.00 +0.149 HD ATOM 109 O LIG 1 2.013 -1.267 -7.973 0.00 0.00 -0.274 OA BRANCH 107 110 ATOM 110 C LIG 1 1.369 -4.033 -7.516 0.00 0.00 +0.156 C ATOM 111 C LIG 1 2.277 -4.514 -8.638 0.00 0.00 +0.038 C BRANCH 110 112 ATOM 112 C LIG 1 0.875 -5.211 -6.641 0.00 0.00 +0.233 C ATOM 113 N LIG 1 0.196 -4.776 -5.524 0.00 0.00 -0.305 N ATOM 114 H LIG 1 -0.332 -3.902 -5.629 0.00 0.00 +0.149 HD ATOM 115 O LIG 1 1.084 -6.391 -6.886 0.00 0.00 -0.274 OA BRANCH 113 116 ATOM 116 C LIG 1 -0.228 -5.671 -4.473 0.00 0.00 +0.200 C BRANCH 116 117 ATOM 117 C LIG 1 -1.680 -6.122 -4.573 0.00 0.00 +0.231 C ATOM 118 N LIG 1 -2.026 -6.980 -3.555 0.00 0.00 -0.305 N ATOM 119 H LIG 1 -1.360 -7.202 -2.820 0.00 0.00 +0.149 HD ATOM 120 O LIG 1 -2.476 -5.758 -5.436 0.00 0.00 -0.274 OA BRANCH 118 121 ATOM 121 C LIG 1 -3.380 -7.456 -3.331 0.00 0.00 +0.200 C BRANCH 121 122 ATOM 122 C LIG 1 -3.458 -7.894 -1.869 0.00 0.00 +0.231 C ATOM 123 N LIG 1 -4.733 -8.111 -1.404 0.00 0.00 -0.305 N ATOM 124 H LIG 1 -5.499 -7.716 -1.943 0.00 0.00 +0.149 HD ATOM 125 O LIG 1 -2.446 -8.057 -1.190 0.00 0.00 -0.274 OA BRANCH 123 126 ATOM 126 C LIG 1 -4.981 -8.335 0.010 0.00 0.00 +0.200 C BRANCH 126 127 ATOM 127 C LIG 1 -5.439 -7.033 0.676 0.00 0.00 +0.231 C ATOM 128 N LIG 1 -6.417 -7.199 1.635 0.00 0.00 -0.305 N ATOM 129 H LIG 1 -6.419 -8.083 2.135 0.00 0.00 +0.149 HD ATOM 130 O LIG 1 -4.976 -5.923 0.394 0.00 0.00 -0.274 OA BRANCH 128 131 ATOM 131 C LIG 1 -6.928 -6.056 2.363 0.00 0.00 +0.200 C BRANCH 131 132 ATOM 132 C LIG 1 -6.067 -5.751 3.593 0.00 0.00 +0.231 C ATOM 133 N LIG 1 -6.160 -4.444 4.019 0.00 0.00 -0.303 N ATOM 134 H LIG 1 -7.026 -3.966 3.788 0.00 0.00 +0.149 HD ATOM 135 O LIG 1 -5.394 -6.605 4.173 0.00 0.00 -0.274 OA BRANCH 133 136 ATOM 136 C LIG 1 -5.542 -4.043 5.280 0.00 0.00 +0.159 C BRANCH 136 137 ATOM 137 C LIG 1 -6.520 -4.436 6.409 0.00 0.00 +0.231 C ATOM 138 O LIG 1 -7.683 -4.786 6.209 0.00 0.00 -0.274 OA ATOM 139 N LIG 1 -6.050 -4.316 7.681 0.00 0.00 -0.328 N ATOM 140 H LIG 1 -5.057 -4.355 7.875 0.00 0.00 +0.145 HD ATOM 141 H LIG 1 -6.669 -4.685 8.397 0.00 0.00 +0.145 HD ENDBRANCH 136 137 BRANCH 136 142 ATOM 142 C LIG 1 -5.299 -2.528 5.316 0.00 0.00 +0.032 C BRANCH 142 143 ATOM 143 C LIG 1 -4.455 -2.000 4.146 0.00 0.00 +0.004 C BRANCH 143 144 ATOM 144 C LIG 1 -4.197 -0.484 4.209 0.00 0.00 +0.019 C BRANCH 144 145 ATOM 145 C LIG 1 -5.493 0.323 4.286 0.00 0.00 +0.104 C BRANCH 145 146 ATOM 146 N LIG 1 -5.326 1.748 4.087 0.00 0.00 -0.311 N ATOM 147 H LIG 1 -4.377 2.145 4.089 0.00 0.00 +0.149 HD ATOM 148 C LIG 1 -6.398 2.574 4.360 0.00 0.00 +0.244 C ATOM 149 O LIG 1 -7.493 2.162 4.725 0.00 0.00 -0.270 OA BRANCH 148 150 ATOM 150 C LIG 1 -6.192 4.028 4.231 0.00 0.00 +0.037 A ATOM 151 C LIG 1 -6.696 4.851 5.238 0.00 0.00 +0.028 A ATOM 152 C LIG 1 -6.590 6.217 5.053 0.00 0.00 +0.067 A ATOM 153 C LIG 1 -7.034 7.276 5.941 0.00 0.00 +0.341 C ATOM 154 O LIG 1 -6.723 8.460 5.342 0.00 0.00 -0.440 OA ATOM 155 C LIG 1 -6.106 8.276 4.032 0.00 0.00 +0.196 C ATOM 156 C LIG 1 -7.032 8.948 3.030 0.00 0.00 +0.047 A ATOM 157 C LIG 1 -6.766 10.270 2.641 0.00 0.00 +0.140 A ATOM 158 C LIG 1 -7.628 10.958 1.784 0.00 0.00 +0.092 A ATOM 159 C LIG 1 -8.761 10.323 1.294 0.00 0.00 +0.120 A ATOM 160 C LIG 1 -9.044 9.012 1.653 0.00 0.00 +0.046 A ATOM 161 O LIG 1 -5.665 10.978 3.071 0.00 0.00 -0.455 OA ATOM 162 C LIG 1 -4.635 10.277 3.641 0.00 0.00 +0.140 A ATOM 163 C LIG 1 -3.422 10.969 3.730 0.00 0.00 +0.092 A ATOM 164 C LIG 1 -2.309 10.327 4.249 0.00 0.00 +0.120 A ATOM 165 C LIG 1 -2.394 9.020 4.704 0.00 0.00 +0.046 A ATOM 166 C LIG 1 -3.612 8.344 4.653 0.00 0.00 +0.015 A ATOM 167 C LIG 1 -8.195 8.330 2.528 0.00 0.00 +0.015 A ATOM 168 C LIG 1 -4.754 8.959 4.101 0.00 0.00 +0.047 A ATOM 169 O LIG 1 -7.594 7.128 7.005 0.00 0.00 -0.245 OA ATOM 170 C LIG 1 -6.038 6.779 3.918 0.00 0.00 +0.019 A ATOM 171 C LIG 1 -5.549 5.965 2.901 0.00 0.00 +0.010 A ATOM 172 C LIG 1 -5.616 4.576 3.068 0.00 0.00 +0.013 A BRANCH 159 173 ATOM 173 O LIG 1 -9.626 10.961 0.465 0.00 0.00 -0.507 OA ATOM 174 H LIG 1 -9.518 11.922 0.598 0.00 0.00 +0.292 HD ENDBRANCH 159 173 BRANCH 164 175 ATOM 175 O LIG 1 -1.102 10.948 4.309 0.00 0.00 -0.507 OA ATOM 176 H LIG 1 -1.242 11.882 4.510 0.00 0.00 +0.292 HD ENDBRANCH 164 175 ENDBRANCH 148 150 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 136 142 ENDBRANCH 133 136 ENDBRANCH 131 132 ENDBRANCH 128 131 ENDBRANCH 126 127 ENDBRANCH 123 126 ENDBRANCH 121 122 ENDBRANCH 118 121 ENDBRANCH 116 117 ENDBRANCH 113 116 ENDBRANCH 110 112 ENDBRANCH 107 110 ENDBRANCH 105 106 BRANCH 105 177 ATOM 177 C LIG 1 1.954 -0.980 -4.474 0.00 0.00 +0.041 C BRANCH 177 178 ATOM 178 C LIG 1 0.526 -0.486 -4.688 0.00 0.00 +0.098 C BRANCH 178 179 ATOM 179 C LIG 1 -0.452 -1.623 -4.572 0.00 0.00 +0.211 C ATOM 180 O LIG 1 -0.879 -2.250 -5.536 0.00 0.00 -0.276 OA ATOM 181 N LIG 1 -0.787 -1.988 -3.301 0.00 0.00 -0.329 N ATOM 182 H LIG 1 -1.341 -2.833 -3.224 0.00 0.00 +0.145 HD ATOM 183 H LIG 1 -0.105 -1.889 -2.556 0.00 0.00 +0.145 HD ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 105 177 ENDBRANCH 102 105 ENDBRANCH 100 101 BRANCH 100 184 ATOM 184 C LIG 1 5.876 2.528 -6.577 0.00 0.00 +0.032 C BRANCH 184 185 ATOM 185 C LIG 1 6.137 2.283 -8.069 0.00 0.00 +0.003 C BRANCH 185 186 ATOM 186 C LIG 1 5.723 0.904 -8.586 0.00 0.00 +0.015 C BRANCH 186 187 ATOM 187 C LIG 1 6.556 -0.240 -7.999 0.00 0.00 +0.077 C BRANCH 187 188 ATOM 188 N LIG 1 5.988 -1.526 -8.387 0.00 0.00 -0.330 NA ATOM 189 H LIG 1 5.756 -1.532 -9.382 0.00 0.00 +0.118 HD ATOM 190 H LIG 1 6.678 -2.267 -8.248 0.00 0.00 +0.118 HD ENDBRANCH 187 188 ENDBRANCH 186 187 ENDBRANCH 185 186 ENDBRANCH 184 185 ENDBRANCH 100 184 ENDBRANCH 97 100 ENDBRANCH 11 96 BRANCH 33 191 ATOM 191 C LIG 1 5.810 -3.794 2.686 0.00 0.00 +0.141 C ATOM 192 C LIG 1 7.118 -3.020 2.789 0.00 0.00 +0.040 C BRANCH 191 193 ATOM 193 O LIG 1 5.530 -4.341 3.992 0.00 0.00 -0.390 OA ATOM 194 H LIG 1 4.570 -4.552 3.985 0.00 0.00 +0.210 HD ENDBRANCH 191 193 ENDBRANCH 33 191 BRANCH 48 195 ATOM 195 C LIG 1 -1.183 5.239 -0.104 0.00 0.00 +0.043 C BRANCH 195 196 ATOM 196 C LIG 1 -2.370 5.668 0.750 0.00 0.00 +0.123 C BRANCH 196 197 ATOM 197 C LIG 1 -1.934 6.018 2.151 0.00 0.00 +0.305 C ATOM 198 O LIG 1 -2.185 5.358 3.149 0.00 0.00 -0.251 OA BRANCH 197 199 ATOM 199 O LIG 1 -1.252 7.177 2.223 0.00 0.00 -0.481 OA ATOM 200 H LIG 1 -1.177 7.666 1.382 0.00 0.00 +0.295 HD ENDBRANCH 197 199 ENDBRANCH 196 197 ENDBRANCH 195 196 ENDBRANCH 48 195 BRANCH 38 201 ATOM 201 C LIG 1 3.733 -0.595 -1.143 0.00 0.00 +0.127 C BRANCH 201 202 ATOM 202 C LIG 1 4.698 0.419 -0.597 0.00 0.00 +0.213 C ATOM 203 O LIG 1 5.883 0.198 -0.376 0.00 0.00 -0.276 OA ATOM 204 N LIG 1 4.146 1.641 -0.348 0.00 0.00 -0.329 N ATOM 205 H LIG 1 4.804 2.398 -0.216 0.00 0.00 +0.145 HD ATOM 206 H LIG 1 3.338 1.904 -0.918 0.00 0.00 +0.145 HD ENDBRANCH 201 202 ENDBRANCH 38 201 BRANCH 43 207 ATOM 207 C LIG 1 1.133 1.314 1.680 0.00 0.00 +0.032 C BRANCH 207 208 ATOM 208 C LIG 1 0.295 0.990 2.926 0.00 0.00 +0.003 C BRANCH 208 209 ATOM 209 C LIG 1 -0.912 1.921 3.093 0.00 0.00 +0.015 C BRANCH 209 210 ATOM 210 C LIG 1 -1.382 2.014 4.539 0.00 0.00 +0.077 C BRANCH 210 211 ATOM 211 N LIG 1 -2.604 2.820 4.615 0.00 0.00 -0.330 NA ATOM 212 H LIG 1 -2.789 3.019 5.603 0.00 0.00 +0.118 HD ATOM 213 H LIG 1 -2.407 3.748 4.209 0.00 0.00 +0.118 HD ENDBRANCH 210 211 ENDBRANCH 209 210 ENDBRANCH 208 209 ENDBRANCH 207 208 ENDBRANCH 43 207 BRANCH 1 214 ATOM 214 C LIG 1 -3.650 4.330 -3.857 0.00 0.00 +0.034 C BRANCH 214 216 ATOM 215 C LIG 1 -5.887 5.051 -4.730 0.00 0.00 +0.007 C ATOM 216 C LIG 1 -4.961 3.854 -4.505 0.00 0.00 -0.015 C ATOM 217 C LIG 1 -5.688 2.816 -3.645 0.00 0.00 +0.007 C ENDBRANCH 214 216 ENDBRANCH 1 214 BRANCH 6 218 ATOM 218 C LIG 1 0.355 5.215 -6.332 0.00 0.00 +0.069 C BRANCH 218 219 ATOM 219 C LIG 1 -0.914 6.002 -6.339 0.00 0.00 -0.020 A ATOM 220 C LIG 1 -1.988 5.860 -7.283 0.00 0.00 +0.003 A ATOM 221 C LIG 1 -2.935 6.841 -6.999 0.00 0.00 +0.047 A ATOM 222 C LIG 1 -4.120 6.988 -7.739 0.00 0.00 +0.026 A ATOM 223 C LIG 1 -4.350 6.087 -8.785 0.00 0.00 +0.002 A ATOM 224 C LIG 1 -3.413 5.109 -9.104 0.00 0.00 +0.001 A ATOM 225 N LIG 1 -2.469 7.555 -5.926 0.00 0.00 -0.360 N ATOM 226 H LIG 1 -2.961 8.336 -5.512 0.00 0.00 +0.165 HD ATOM 227 C LIG 1 -2.227 4.992 -8.368 0.00 0.00 +0.010 A ATOM 228 C LIG 1 -1.253 7.064 -5.517 0.00 0.00 +0.087 A ENDBRANCH 218 219 ENDBRANCH 6 218 TORSDOF 65