REMARK Name = BDB060275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.719 -5.813 -2.971 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.294 -5.735 -2.577 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.710 -5.057 -3.064 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.766 -5.964 -1.333 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.311 -5.422 -1.060 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.497 -6.877 -0.310 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 1.827 -5.999 0.822 0.00 0.00 -0.302 N ATOM 8 H LIG 1 2.338 -5.149 0.549 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.189 -6.421 2.082 0.00 0.00 +0.234 C ATOM 10 O LIG 1 2.277 -7.606 2.413 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 2.579 -5.266 3.053 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LIG 1 1.817 -4.040 2.783 0.00 0.00 -0.302 N ATOM 13 H LIG 1 0.812 -4.200 2.702 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 2.067 -2.817 3.335 0.00 0.00 +0.234 C ATOM 15 O LIG 1 1.117 -2.223 3.854 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 3.473 -2.195 3.257 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N LIG 1 3.232 -0.741 3.200 0.00 0.00 -0.302 N ATOM 18 H LIG 1 2.410 -0.429 3.711 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 3.887 0.137 2.379 0.00 0.00 +0.234 C ATOM 20 O LIG 1 4.673 -0.241 1.508 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 3.581 1.646 2.608 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 N LIG 1 3.076 2.212 1.357 0.00 0.00 -0.302 N ATOM 23 H LIG 1 2.119 1.978 1.097 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 3.857 2.976 0.518 0.00 0.00 +0.234 C ATOM 25 O LIG 1 5.047 3.190 0.722 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 3.067 3.597 -0.652 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 N LIG 1 3.800 4.690 -1.282 0.00 0.00 -0.302 N ATOM 28 H LIG 1 4.524 4.370 -1.911 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.138 5.783 -1.817 0.00 0.00 +0.234 C ATOM 30 O LIG 1 3.160 5.940 -3.031 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 2.265 6.607 -0.828 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 3.025 6.913 0.388 0.00 0.00 -0.303 N ATOM 33 H LIG 1 2.836 6.399 1.244 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 4.055 7.825 0.393 0.00 0.00 +0.231 C ATOM 35 O LIG 1 4.417 8.455 -0.593 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 4.707 8.040 1.760 0.00 0.00 +0.200 C BRANCH 36 37 ATOM 37 N LIG 1 5.582 6.951 2.119 0.00 0.00 -0.305 N ATOM 38 H LIG 1 6.467 6.828 1.629 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 5.287 6.019 3.082 0.00 0.00 +0.231 C ATOM 40 O LIG 1 4.216 6.003 3.690 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 6.427 4.998 3.319 0.00 0.00 +0.142 C BRANCH 41 42 ATOM 42 N LIG 1 7.745 5.682 3.210 0.00 0.00 -0.320 NA ATOM 43 H LIG 1 7.810 6.380 3.951 0.00 0.00 +0.119 HD ATOM 44 H LIG 1 8.472 4.998 3.416 0.00 0.00 +0.119 HD ENDBRANCH 41 42 BRANCH 41 45 ATOM 45 C LIG 1 6.241 4.295 4.679 0.00 0.00 +0.063 C BRANCH 45 46 ATOM 46 C LIG 1 7.117 3.082 4.938 0.00 0.00 -0.045 A ATOM 47 C LIG 1 7.288 2.082 3.971 0.00 0.00 +0.007 A ATOM 48 C LIG 1 8.053 0.948 4.261 0.00 0.00 +0.045 A ATOM 49 C LIG 1 8.652 0.813 5.503 0.00 0.00 +0.117 A ATOM 50 C LIG 1 8.490 1.793 6.477 0.00 0.00 +0.045 A ATOM 51 C LIG 1 7.712 2.916 6.199 0.00 0.00 +0.007 A BRANCH 49 52 ATOM 52 O LIG 1 9.392 -0.306 5.735 0.00 0.00 -0.507 OA ATOM 53 H LIG 1 9.781 -0.242 6.624 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 1.605 7.854 -1.462 0.00 0.00 +0.033 C BRANCH 54 55 ATOM 55 C LIG 1 0.104 7.980 -1.134 0.00 0.00 +0.023 C BRANCH 55 56 ATOM 56 C LIG 1 -0.793 6.929 -1.792 0.00 0.00 +0.115 C BRANCH 56 57 ATOM 57 N LIG 1 -0.514 6.840 -3.214 0.00 0.00 -0.356 N ATOM 58 H LIG 1 -0.461 7.750 -3.672 0.00 0.00 +0.162 HD BRANCH 57 59 ATOM 59 C LIG 1 -1.120 5.956 -4.034 0.00 0.00 +0.188 C ATOM 60 N LIG 1 -1.455 6.292 -5.223 0.00 0.00 -0.269 NA ATOM 61 H LIG 1 -1.917 5.502 -5.673 0.00 0.00 +0.190 HD BRANCH 59 62 ATOM 62 N LIG 1 -1.366 4.745 -3.498 0.00 0.00 -0.370 N ATOM 63 H LIG 1 -1.780 4.037 -4.105 0.00 0.00 +0.159 HD ATOM 64 H LIG 1 -0.562 4.347 -3.012 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 2.591 2.520 -1.649 0.00 0.00 +0.032 C BRANCH 65 66 ATOM 66 C LIG 1 3.670 1.898 -2.559 0.00 0.00 +0.003 C BRANCH 66 67 ATOM 67 C LIG 1 3.863 2.585 -3.917 0.00 0.00 +0.015 C BRANCH 67 68 ATOM 68 C LIG 1 2.596 2.774 -4.753 0.00 0.00 +0.077 C BRANCH 68 69 ATOM 69 N LIG 1 1.943 1.493 -5.046 0.00 0.00 -0.330 NA ATOM 70 H LIG 1 2.449 1.104 -5.848 0.00 0.00 +0.118 HD ATOM 71 H LIG 1 0.999 1.692 -5.374 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 2.613 2.019 3.743 0.00 0.00 +0.032 C BRANCH 72 73 ATOM 73 C LIG 1 3.222 1.889 5.148 0.00 0.00 +0.003 C BRANCH 73 74 ATOM 74 C LIG 1 2.615 0.866 6.117 0.00 0.00 +0.015 C BRANCH 74 75 ATOM 75 C LIG 1 1.113 0.978 6.367 0.00 0.00 +0.077 C BRANCH 75 76 ATOM 76 N LIG 1 0.337 0.318 5.326 0.00 0.00 -0.330 NA ATOM 77 H LIG 1 0.606 -0.674 5.281 0.00 0.00 +0.118 HD ATOM 78 H LIG 1 -0.635 0.284 5.627 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 4.402 -2.491 4.443 0.00 0.00 +0.033 C BRANCH 79 80 ATOM 80 C LIG 1 5.886 -2.540 4.037 0.00 0.00 +0.023 C BRANCH 80 81 ATOM 81 C LIG 1 6.385 -3.984 3.877 0.00 0.00 +0.115 C BRANCH 81 82 ATOM 82 N LIG 1 7.038 -4.213 2.601 0.00 0.00 -0.356 N ATOM 83 H LIG 1 6.604 -3.728 1.809 0.00 0.00 +0.162 HD BRANCH 82 84 ATOM 84 C LIG 1 7.543 -5.395 2.182 0.00 0.00 +0.188 C ATOM 85 N LIG 1 7.731 -5.652 0.936 0.00 0.00 -0.269 NA ATOM 86 H LIG 1 8.112 -6.603 0.893 0.00 0.00 +0.190 HD BRANCH 84 87 ATOM 87 N LIG 1 7.752 -6.354 3.119 0.00 0.00 -0.370 N ATOM 88 H LIG 1 6.853 -6.517 3.573 0.00 0.00 +0.159 HD ATOM 89 H LIG 1 8.366 -5.986 3.839 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 2.383 -5.700 4.523 0.00 0.00 +0.033 C BRANCH 90 91 ATOM 91 C LIG 1 0.918 -6.024 4.894 0.00 0.00 +0.023 C BRANCH 91 92 ATOM 92 C LIG 1 0.581 -5.584 6.323 0.00 0.00 +0.115 C BRANCH 92 93 ATOM 93 N LIG 1 0.324 -4.151 6.388 0.00 0.00 -0.356 N ATOM 94 H LIG 1 0.738 -3.599 5.638 0.00 0.00 +0.162 HD BRANCH 93 95 ATOM 95 C LIG 1 0.363 -3.455 7.540 0.00 0.00 +0.188 C ATOM 96 N LIG 1 0.853 -2.268 7.574 0.00 0.00 -0.269 NA ATOM 97 H LIG 1 0.835 -1.924 8.537 0.00 0.00 +0.190 HD BRANCH 95 98 ATOM 98 N LIG 1 -0.206 -4.057 8.600 0.00 0.00 -0.370 N ATOM 99 H LIG 1 -0.381 -3.455 9.394 0.00 0.00 +0.159 HD ATOM 100 H LIG 1 -1.016 -4.612 8.342 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 0.569 -8.051 0.039 0.00 0.00 +0.041 C BRANCH 101 102 ATOM 102 C LIG 1 0.179 -8.874 -1.195 0.00 0.00 +0.098 C BRANCH 102 103 ATOM 103 C LIG 1 -0.494 -10.178 -0.818 0.00 0.00 +0.211 C ATOM 104 O LIG 1 -1.047 -10.382 0.257 0.00 0.00 -0.276 OA ATOM 105 N LIG 1 -0.477 -11.118 -1.806 0.00 0.00 -0.329 N ATOM 106 H LIG 1 -0.937 -12.008 -1.611 0.00 0.00 +0.145 HD ATOM 107 H LIG 1 -0.133 -10.939 -2.743 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 2.328 -3.929 -4.523 0.00 0.00 -0.302 N ATOM 109 H LIG 1 1.502 -4.475 -4.752 0.00 0.00 +0.150 HD ATOM 110 C LIG 1 3.154 -4.449 -3.558 0.00 0.00 +0.234 C ATOM 111 O LIG 1 4.191 -3.892 -3.211 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 C LIG 1 2.079 -2.486 -4.542 0.00 0.00 +0.159 C BRANCH 112 115 ATOM 113 N LIG 1 0.314 -1.122 -3.429 0.00 0.00 -0.302 N ATOM 114 H LIG 1 0.892 -0.290 -3.595 0.00 0.00 +0.150 HD ATOM 115 C LIG 1 0.659 -2.350 -3.943 0.00 0.00 +0.234 C ATOM 116 O LIG 1 -0.078 -3.339 -3.848 0.00 0.00 -0.274 OA BRANCH 113 117 ATOM 117 C LIG 1 -0.825 -0.982 -2.508 0.00 0.00 +0.159 C BRANCH 117 120 ATOM 118 N LIG 1 -2.570 0.556 -1.762 0.00 0.00 -0.302 N ATOM 119 H LIG 1 -3.221 -0.160 -2.069 0.00 0.00 +0.150 HD ATOM 120 C LIG 1 -1.271 0.470 -2.229 0.00 0.00 +0.234 C ATOM 121 O LIG 1 -0.521 1.444 -2.322 0.00 0.00 -0.274 OA BRANCH 118 145 ATOM 122 C LIG 1 -8.562 0.753 -3.296 0.00 0.00 +0.187 C ATOM 123 C LIG 1 -8.281 -0.675 -2.760 0.00 0.00 +0.236 C ATOM 124 O LIG 1 -7.706 -1.505 -3.469 0.00 0.00 -0.274 OA ATOM 125 N LIG 1 -8.615 -1.025 -1.478 0.00 0.00 -0.305 N ATOM 126 H LIG 1 -8.379 -2.002 -1.309 0.00 0.00 +0.149 HD ATOM 127 C LIG 1 -8.440 -0.128 -0.341 0.00 0.00 +0.200 C ATOM 128 C LIG 1 -6.941 -0.078 -0.033 0.00 0.00 +0.231 C ATOM 129 O LIG 1 -6.186 0.535 -0.792 0.00 0.00 -0.274 OA ATOM 130 N LIG 1 -6.405 -0.821 0.972 0.00 0.00 -0.303 N ATOM 131 H LIG 1 -5.387 -0.806 1.013 0.00 0.00 +0.149 HD ATOM 132 C LIG 1 -7.109 -1.546 2.029 0.00 0.00 +0.159 C ATOM 133 C LIG 1 -7.666 -0.556 3.069 0.00 0.00 +0.234 C ATOM 134 O LIG 1 -8.836 -0.669 3.446 0.00 0.00 -0.274 OA ATOM 135 N LIG 1 -6.913 0.435 3.617 0.00 0.00 -0.301 N ATOM 136 H LIG 1 -7.432 0.884 4.362 0.00 0.00 +0.150 HD ATOM 137 C LIG 1 -5.455 0.592 3.722 0.00 0.00 +0.176 C ATOM 138 C LIG 1 -5.034 2.033 3.382 0.00 0.00 +0.136 C ATOM 139 N LIG 1 -3.603 2.310 3.499 0.00 0.00 -0.313 N ATOM 140 H LIG 1 -3.341 2.967 4.234 0.00 0.00 +0.149 HD ATOM 141 C LIG 1 -2.638 2.242 2.545 0.00 0.00 +0.213 C ATOM 142 O LIG 1 -1.581 2.852 2.737 0.00 0.00 -0.276 OA ATOM 143 C LIG 1 -2.858 1.423 1.292 0.00 0.00 +0.098 C ATOM 144 C LIG 1 -2.441 2.245 0.064 0.00 0.00 +0.041 C ATOM 145 C LIG 1 -3.162 1.772 -1.211 0.00 0.00 +0.159 C ATOM 146 C LIG 1 -3.378 2.880 -2.268 0.00 0.00 +0.234 C ATOM 147 O LIG 1 -3.217 2.691 -3.476 0.00 0.00 -0.274 OA ATOM 148 N LIG 1 -3.785 4.122 -1.832 0.00 0.00 -0.302 N ATOM 149 H LIG 1 -3.535 4.779 -2.575 0.00 0.00 +0.150 HD ATOM 150 C LIG 1 -5.143 4.412 -1.314 0.00 0.00 +0.170 C ATOM 151 C LIG 1 -5.294 5.954 -1.285 0.00 0.00 +0.237 C ATOM 152 O LIG 1 -4.610 6.616 -0.494 0.00 0.00 -0.274 OA ATOM 153 N LIG 1 -6.177 6.553 -2.153 0.00 0.00 -0.286 N ATOM 154 C LIG 1 -7.112 5.922 -3.090 0.00 0.00 +0.165 C ATOM 155 C LIG 1 -8.089 7.024 -3.493 0.00 0.00 +0.070 C ATOM 156 C LIG 1 -7.853 8.140 -2.480 0.00 0.00 +0.186 C ATOM 157 F LIG 1 -8.128 9.340 -3.028 0.00 0.00 -0.244 F ATOM 158 C LIG 1 -6.318 5.417 -4.310 0.00 0.00 +0.234 C ATOM 159 O LIG 1 -5.731 6.152 -5.100 0.00 0.00 -0.274 OA ATOM 160 N LIG 1 -6.296 4.060 -4.527 0.00 0.00 -0.302 N ATOM 161 H LIG 1 -5.586 3.805 -5.213 0.00 0.00 +0.150 HD ATOM 162 C LIG 1 -7.542 3.310 -4.728 0.00 0.00 +0.159 C ATOM 163 C LIG 1 -7.161 1.866 -5.099 0.00 0.00 +0.234 C ATOM 164 O LIG 1 -6.243 1.643 -5.893 0.00 0.00 -0.274 OA ATOM 165 C LIG 1 -6.388 7.997 -2.133 0.00 0.00 +0.145 C ATOM 166 N LIG 1 -7.882 0.823 -4.610 0.00 0.00 -0.300 N ATOM 167 H LIG 1 -7.485 -0.073 -4.905 0.00 0.00 +0.150 HD BRANCH 137 168 ATOM 168 C LIG 1 -5.062 0.287 5.187 0.00 0.00 +0.232 C ATOM 169 O LIG 1 -5.858 0.325 6.120 0.00 0.00 -0.274 OA ATOM 170 N LIG 1 -3.732 -0.005 5.388 0.00 0.00 -0.328 N ATOM 171 H LIG 1 -3.452 -0.061 6.359 0.00 0.00 +0.145 HD ATOM 172 H LIG 1 -3.077 0.490 4.795 0.00 0.00 +0.145 HD ENDBRANCH 137 168 BRANCH 122 174 ATOM 173 C LIG 1 -10.883 -0.135 -3.984 0.00 0.00 +0.040 C ATOM 174 C LIG 1 -10.072 1.049 -3.447 0.00 0.00 +0.141 C BRANCH 174 175 ATOM 175 O LIG 1 -10.610 1.507 -2.206 0.00 0.00 -0.390 OA ATOM 176 H LIG 1 -11.579 1.397 -2.260 0.00 0.00 +0.210 HD ENDBRANCH 174 175 ENDBRANCH 122 174 BRANCH 150 177 ATOM 177 C LIG 1 -5.401 3.897 0.093 0.00 0.00 +0.152 C BRANCH 177 178 ATOM 178 C LIG 1 -6.787 4.185 0.607 0.00 0.00 +0.307 C ATOM 179 O LIG 1 -7.074 4.343 1.784 0.00 0.00 -0.251 OA BRANCH 178 180 ATOM 180 O LIG 1 -7.765 4.062 -0.314 0.00 0.00 -0.481 OA ATOM 181 H LIG 1 -8.583 4.177 0.219 0.00 0.00 +0.295 HD ENDBRANCH 178 180 ENDBRANCH 177 178 ENDBRANCH 150 177 BRANCH 162 182 ATOM 182 C LIG 1 -8.405 3.941 -5.838 0.00 0.00 +0.043 C BRANCH 182 183 ATOM 183 C LIG 1 -7.660 4.160 -7.160 0.00 0.00 +0.123 C BRANCH 183 184 ATOM 184 C LIG 1 -8.053 5.478 -7.773 0.00 0.00 +0.305 C ATOM 185 O LIG 1 -8.923 5.577 -8.624 0.00 0.00 -0.251 OA BRANCH 184 186 ATOM 186 O LIG 1 -7.394 6.545 -7.275 0.00 0.00 -0.481 OA ATOM 187 H LIG 1 -6.624 6.359 -6.676 0.00 0.00 +0.295 HD ENDBRANCH 184 186 ENDBRANCH 183 184 ENDBRANCH 182 183 ENDBRANCH 162 182 BRANCH 132 188 ATOM 188 C LIG 1 -6.266 -2.641 2.703 0.00 0.00 +0.043 C BRANCH 188 189 ATOM 189 C LIG 1 -5.857 -3.763 1.742 0.00 0.00 +0.123 C BRANCH 189 190 ATOM 190 C LIG 1 -4.610 -3.425 0.966 0.00 0.00 +0.305 C ATOM 191 O LIG 1 -3.993 -2.369 1.016 0.00 0.00 -0.251 OA BRANCH 190 192 ATOM 192 O LIG 1 -4.229 -4.434 0.165 0.00 0.00 -0.481 OA ATOM 193 H LIG 1 -3.384 -4.179 -0.263 0.00 0.00 +0.295 HD ENDBRANCH 190 192 ENDBRANCH 189 190 ENDBRANCH 188 189 ENDBRANCH 132 188 ENDBRANCH 118 145 ENDBRANCH 117 120 BRANCH 117 194 ATOM 194 C LIG 1 -0.558 -1.656 -1.133 0.00 0.00 +0.033 C BRANCH 194 195 ATOM 195 C LIG 1 0.822 -1.338 -0.530 0.00 0.00 +0.023 C BRANCH 195 196 ATOM 196 C LIG 1 1.738 -2.562 -0.594 0.00 0.00 +0.115 C BRANCH 196 197 ATOM 197 N LIG 1 3.113 -2.201 -0.284 0.00 0.00 -0.356 N ATOM 198 H LIG 1 3.431 -1.336 -0.711 0.00 0.00 +0.162 HD BRANCH 197 199 ATOM 199 C LIG 1 4.073 -3.126 -0.109 0.00 0.00 +0.188 C ATOM 200 N LIG 1 3.883 -4.399 0.010 0.00 0.00 -0.269 NA ATOM 201 H LIG 1 4.835 -4.783 0.138 0.00 0.00 +0.190 HD BRANCH 199 202 ATOM 202 N LIG 1 5.294 -2.603 0.075 0.00 0.00 -0.370 N ATOM 203 H LIG 1 5.207 -1.658 0.476 0.00 0.00 +0.159 HD ATOM 204 H LIG 1 5.745 -2.431 -0.824 0.00 0.00 +0.159 HD ENDBRANCH 199 202 ENDBRANCH 197 199 ENDBRANCH 196 197 ENDBRANCH 195 196 ENDBRANCH 194 195 ENDBRANCH 117 194 ENDBRANCH 113 117 ENDBRANCH 112 115 BRANCH 112 205 ATOM 205 C LIG 1 2.226 -1.923 -5.952 0.00 0.00 +0.033 C BRANCH 205 206 ATOM 206 C LIG 1 3.690 -1.893 -6.448 0.00 0.00 +0.023 C BRANCH 206 207 ATOM 207 C LIG 1 4.678 -1.265 -5.458 0.00 0.00 +0.115 C BRANCH 207 208 ATOM 208 N LIG 1 6.007 -1.125 -6.045 0.00 0.00 -0.356 N ATOM 209 H LIG 1 6.262 -1.953 -6.580 0.00 0.00 +0.162 HD BRANCH 208 210 ATOM 210 C LIG 1 7.030 -0.780 -5.220 0.00 0.00 +0.188 C ATOM 211 N LIG 1 6.891 -0.348 -4.013 0.00 0.00 -0.269 NA ATOM 212 H LIG 1 7.800 -0.212 -3.581 0.00 0.00 +0.190 HD BRANCH 210 213 ATOM 213 N LIG 1 8.229 -0.980 -5.795 0.00 0.00 -0.370 N ATOM 214 H LIG 1 8.999 -0.573 -5.290 0.00 0.00 +0.159 HD ATOM 215 H LIG 1 8.235 -0.628 -6.755 0.00 0.00 +0.159 HD ENDBRANCH 210 213 ENDBRANCH 208 210 ENDBRANCH 207 208 ENDBRANCH 206 207 ENDBRANCH 205 206 ENDBRANCH 112 205 ENDBRANCH 108 112 ENDBRANCH 1 110 BRANCH 1 216 ATOM 216 C LIG 1 2.923 -6.967 -3.957 0.00 0.00 +0.033 C BRANCH 216 217 ATOM 217 C LIG 1 4.378 -7.237 -4.370 0.00 0.00 +0.023 C BRANCH 217 218 ATOM 218 C LIG 1 5.342 -7.332 -3.182 0.00 0.00 +0.115 C BRANCH 218 219 ATOM 219 N LIG 1 6.425 -8.264 -3.407 0.00 0.00 -0.356 N ATOM 220 H LIG 1 6.485 -9.033 -2.752 0.00 0.00 +0.162 HD BRANCH 219 221 ATOM 221 C LIG 1 7.403 -8.117 -4.333 0.00 0.00 +0.188 C ATOM 222 N LIG 1 7.399 -7.244 -5.273 0.00 0.00 -0.269 NA ATOM 223 H LIG 1 8.281 -7.325 -5.796 0.00 0.00 +0.190 HD BRANCH 221 224 ATOM 224 N LIG 1 8.430 -8.973 -4.171 0.00 0.00 -0.370 N ATOM 225 H LIG 1 8.957 -8.672 -3.345 0.00 0.00 +0.159 HD ATOM 226 H LIG 1 8.083 -9.903 -3.984 0.00 0.00 +0.159 HD ENDBRANCH 221 224 ENDBRANCH 219 221 ENDBRANCH 218 219 ENDBRANCH 217 218 ENDBRANCH 216 217 ENDBRANCH 1 216 TORSDOF 89